Table 2: Comparison between calculated and experimental for six sets of protein-ligand systems.
calculations were performed: (a) with (3) and without (∞) ligand RMSD filter of 3 Å (b) without a ligand external entropy correction (No), with a correction based on the binding site volume (Site, Equation 18), or with a fictitious confining potential on ligand translation and rotation (Yes); (c) based on a cumulant expansion truncated to the listed order (1 to 4), the exponential average (EXP), or the first order truncation of the cumulant and normal modes entropy (1 + NM). RMSE and aRMSE values are reported in kcal/mol. Standard errors are shown in parentheses.
| Set | RMSD | ξ | metric | 1 | 2 | 3 | 4 | EXP | 1 + NM |
|---|---|---|---|---|---|---|---|---|---|
| bromodomains | 3 | No | R | 0.52 (0.22) | 0.80 (0.14) | −0.18 (0.41) | −0.26 (0.28) | 0.59 (0.19) | 0.49 (0.22) |
| ρ | 0.83 (0.18) | 0.83 (0.21) | 0.33 (0.38) | −0.24 (0.35) | 0.81(0.17) | 0.83 (0.20) | |||
| τ | 0.64 (0.18) | 0.71 (0.23) | 0.21 (0.31) | −0.14 (0.24) | 0.57 (0.20) | 0.64 (0.24) | |||
| RMSE | 31.85 (6.03) | 12.05 (1.88) | 64.67 (30.29) | 395.67 (227.21) | 18.47 (3.27) | 16.76 (6.94) | |||
| aRMSE | 13.59 (5.52) | 6.16 (1.50) | 64.10 (30.58) | 374.15 (198.05) | 7.61 (2.85) | 14.01 (5.43) | |||
| Site | R | 0.53 (0.21) | 0.79 (0.15) | −0.18 (0.42) | −0.26 (0.27) | 0.60 (0.19) | 0.50 (0.22) | ||
| ρ | 0.83 (0.17) | 0.74 (0.27) | 0.33 (0.38) | −0.24 (0.32) | 0.83 (0.18) | 0.83 (0.20) | |||
| τ | 0.64 (0.18) | 0.64 (0.27) | 0.21 (0.32) | −0.14 (0.25) | 0.64 (0.18) | 0.64 (0.24) | |||
| RMSE | 29.96 (5.92) | 10.43 (1.88) | 65.21 (31.61) | 396.57 (230.25) | 16.58 (3.27) | 15.53 (6.71) | |||
| aRMSE | 13.36 (5.35) | 6.20 (1.55) | 64.35 (31.74) | 374.41 (199.26) | 7.38 (2.70) | 13.75 (5.36) | |||
| Yes | R | 0.50 (0.21) | 0.77 (0.14) | −0.19 (0.43) | −0.24 (0.34) | 0.55 (0.20) | 0.47 (0.23) | ||
| ρ | 0.83 (0.17) | 0.74 (0.23) | 0.33 (0.36) | 0.19 (0.38) | 0.81 (0.19) | 0.83 (0.19) | |||
| τ | 0.64 (0.19) | 0.57 (0.22) | 0.21 (0.30) | 0.07 (0.28) | 0.57 (0.21) | 0.64 (0.23) | |||
| RMSE | 26.44 (6.00) | 9.51 (1.96) | 51.18 (23.68) | 293.29 (167.41) | 15.12 (3.60) | 13.75 (6.36) | |||
| aRMSE | 12.94 (5.41) | 6.38 (1.45) | 50.93 (25.85) | 276.85 (150.39) | 7.64 (3.09) | 13.30 (5.49) | |||
| ∞ | No | R | 0.40 (0.28) | 0.63 (0.26) | 0.74 (0.17) | −0.28 (0.41) | 0.64 (0.19) | 0.32 (0.29) | |
| ρ | 0.60 (0.34) | 0.62 (0.34) | 0.69 (0.29) | 0.05 (0.42) | 0.81 (0.19) | 0.43 (0.37) | |||
| τ | 0.43 (0.33) | 0.50 (0.30) | 0.50 (0.27) | 0.00 (0.33) | 0.57 (0.24) | 0.29 (0.32) | |||
| RMSE | 36.19 (6.25) | 19.07 (3.65) | 29.63 (10.06) | 108.31 (36.01) | 18.62 (4.21) | 18.42 (6.52) | |||
| aRMSE | 14.42 (5.30) | 15.08 (3.26) | 29.42 (9.82) | 105.17 (32.71) | 10.43 (3.05) | 13.47 (5.22) | |||
| Site | R | 0.37 (0.26) | 0.63 (0.26) | 0.74 (0.18) | −0.29 (0.41) | 0.63 (0.19) | 0.29 (0.31) | ||
| ρ | 0.60 (0.35) | 0.62 (0.34) | 0.69 (0.30) | 0.05 (0.42) | 0.83 (0.19) | 0.43 (0.37) | |||
| τ | 0.43 (0.32) | 0.50 (0.32) | 0.50 (0.27) | 0.00 (0.34) | 0.64 (0.24) | 0.29 (0.33) | |||
| RMSE | 35.46 (6.10) | 17.95 (3.41) | 28.68 (10.04) | 108.78 (36.81) | 17.70 (3.71) | 17.57 (6.67) | |||
| aRMSE | 13.64 (5.25) | 14.02 (2.74) | 28.40 (9.31) | 105.54 (33.47) | 9.45 (2.82) | 12.73 (5.26) | |||
| Yes | R | 0.39 (0.28) | 0.44 (0.29) | 0.59 (0.20) | −0.02 (0.40) | 0.54 (0.21) | 0.30 (0.31) | ||
| ρ | 0.60 (0.34) | 0.55 (0.32) | 0.74 (0.25) | 0.26 (0.43) | 0.74 (0.23) | 0.36 (0.41) | |||
| τ | 0.43 (0.32) | 0.43 (0.28) | 0.57 (0.26) | 0.21 (0.38) | 0.50 (0.25) | 0.21 (0.35) | |||
| RMSE | 31.12 (6.04) | 16.05 (3.75) | 14.79 (4.22) | 66.35 (26.78) | 16.44 (3.66) | 14.62 (6.97) | |||
| aRMSE | 13.46 (5.51) | 10.55 (2.36) | 9.88 (2.84) | 63.48 (23.08) | 8.41 (2.93) | 12.59 (5.40) | |||
| FXR | 3 | No | R | −0.29 (0.13) | −0.01 (0.23) | −0.03 (0.14) | −0.05 (0.19) | −0.07 (0.17) | −0.28 (0.12) |
| ρ | −0.26 (0.17) | −0.19 (0.19) | 0.04 (0.18) | 0.04 (0.19) | −0.19 (0.20) | −0.24 (0.18) | |||
| τ | −0.14 (0.12) | −0.13(0.14) | 0.02 (0.12) | 0.05 (0.15) | −0.13 (0.14) | −0.15 (0.13) | |||
| aRMSE | 12.20 (2.36) | 16.47(4.72) | 49.04 (15.02) | 445.69 (143.93) | 8.43 (1.88) | 9.81 (2.13) | |||
| Site | R | −0.30 (0.15) | −0.02 (0.23) | −0.03 (0.14) | −0.05 (0.19) | −0.09 (0.18) | −0.30 (0.13) | ||
| ρ | −0.27 (0.19) | −0.20 (0.18) | 0.03 (0.19) | 0.04 (0.19) | −0.18 (0.20) | −0.23 (0.18) | |||
| τ | −0.15 (0.13) | −0.14 (0.13) | 0.01 (0.13) | 0.05 (0.13) | −0.13 (0.14) | −0.14 (0.14) | |||
| aRMSE | 12.37 (2.38) | 16.62 (4.65) | 48.99 (15.38) | 445.55 (142.03) | 8.57 (1.83) | 9.97 (2.14) | |||
| Yes | R | −0.27 (0.14) | 0.07 (0.23) | −0.16 (0.11) | 0.02 (0.18) | −0.07 (0.16) | −0.27 (0.13) | ||
| ρ | −0.22 (0.19) | −0.14 (0.20) | −0.16 (0.18) | −0.25 (0.19) | −0.03 (0.20) | −0.23 (0.18) | |||
| τ | −0.13 (0.13) | −0.08 (0.13) | −0.09 (0.13) | −0.18 (0.14) | 0.01 (0.14) | −0.11 (0.13) | |||
| aRMSE | 12.16 (1.75) | 16.31 (5.89) | 24.60 (10.28) | 953.58 (464.32) | 12.25 (1.63) | 9.57 (1.60) | |||
| ∞ | No | R | −0.24 (0.14) | −0.09 (0.20) | 0.02 (0.18) | 0.06 (0.19) | −0.06 (0.16) | −0.20 (0.14) | |
| ρ | −0.24 (0.17) | −0.15 (0.19) | 0.03 (0.19) | 0.12 (0.18) | −0.18 (0.19) | −0.21 (0.18) | |||
| τ | −0.14 (0.12) | −0.10 (0.13) | 0.02 (0.13) | 0.11 (0.14) | −0.11 (0.13) | −0.13 (0.12) | |||
| aRMSE | 11.97 (2.34) | 13.36 (2.61) | 30.92 (9.51) | 326.43 (116.68) | 8.27(1.92) | 9.64 (1.99) | |||
| Site | R | −0.25 (0.15) | −0.10 (0.21) | 0.02 (0.18) | 0.06 (0.19) | −0.08 (0.17) | −0.21 (0.14) | ||
| ρ | −0.24 (0.17) | −0.17 (0.19) | 0.03 (0.19) | 0.13 (0.19) | −0.16 (0.19) | −0.19 (0.17) | |||
| τ | −0.15 (0.12) | −0.11 (0.14) | 0.02 (0.13) | 0.11 (0.14) | −0.10 (0.13) | −0.11 (0.12) | |||
| aRMSE | 12.07 (2.33) | 13.41 (2.60) | 30.81 (8.86) | 326.34 (116.97) | 8.38 (1.83) | 9.74 (1.98) | |||
| Yes | R | −0.21 (0.16) | −0.14 (0.16) | −0.11 (0.11) | 0.10 (0.15) | −0.05 (0.17) | −0.17 (0.18) | ||
| ρ | −0.22 (0.19) | −0.11 (0.19) | −0.07 (0.18) | −0.13 (0.19) | −0.09 (0.19) | −0.22 (0.18) | |||
| τ | −0.15 (0.14) | −0.05 (0.13) | −0.02 (0.12) | −0.07 (0.13) | −0.04 (0.14) | −0.12 (0.14) | |||
| aRMSE | 12.23 (1.65) | 7.95 (1.19) | 24.23 (10.76) | 887.49 (532.79) | 12.21 (1.68) | 9.79 (1.37) | |||
| hPNMT | 3 | No | R | 0.04 (0.38) | 0.10 (0.46) | 0.30 (0.42) | −0.00 (0.49) | 0.06 (0.44) | 0.07 (0.39) |
| ρ | 0.22 (0.41) | −0.13 (0.50) | 0.22 (0.50) | 0.18 (0.51) | 0.22 (0.49) | 0.16 (0.48) | |||
| τ | 0.15 (0.35) | −0.15 (0.44) | 0.25 (0.44) | 0.25 (0.45) | 0.25 (0.45) | 0.15 (0.41) | |||
| aRMSE | 11.73 (1.95) | 7.80 (1.46) | 9.32 (1.68) | 7.69 (2.35) | 10.69 (1.84) | 10.18 (1.58) | |||
| Site | R | 0.05 (0.39) | 0.11 (0.46) | 0.32 (0.39) | 0.01 (0.49) | 0.07 (0.43) | 0.07 (0.40) | ||
| ρ | 0.22 (0.43) | 0.18 (0.48) | 0.22 (0.50) | 0.18 (0.51) | 0.22 (0.51) | 0.16 (0.48) | |||
| τ | 0.15 (0.35) | 0.15 (0.41) | 0.25 (0.44) | 0.25 (0.45) | 0.25 (0.45) | 0.15 (0.42) | |||
| aRMSE | 11.48 (1.95) | 7.56 (1.37) | 9.08 (1.68) | 7.58 (2.18) | 10.45 (1.78) | 9.95 (1.56) | |||
| Yes | R | 0.08 (0.37) | 0.04 (0.46) | 0.42 (0.36) | −0.25 (0.41) | 0.07 (0.41) | 0.11 (0.38) | ||
| ρ | 0.22 (0.43) | 0.20 (0.47) | 0.29 (0.47) | −0.42 (0.45) | 0.16 (0.48) | 0.22 (0.42) | |||
| τ | 0.15 (0.36) | 0.15(0.44) | 0.25 (0.43) | −0.25 (0.41) | 0.15 (0.40) | 0.15 (0.36) | |||
| aRMSE | 11.14 (1.81) | 6.16 (0.96) | 18.40 (4.21) | 38.29 (12.03) | 9.29 (1.48) | 9.68 (1.65) | |||
| ∞ | No | R | 0.05 (0.39) | 0.07(0.48) | 0.29 (0.41) | −0.07 (0.47) | 0.05 (0.45) | 0.09 (0.38) | |
| ρ | 0.22 (0.41) | −0.13 (0.50) | 0.22 (0.49) | 0.13 (0.50) | 0.22 (0.50) | 0.16 (0.47) | |||
| τ | 0.15 (0.34) | −0.15 (0.45) | 0.25 (0.45) | 0.15 (0.44) | 0.25 (0.43) | 0.15 (0.40) | |||
| aRMSE | 11.91 (1.92) | 7.48 (1.31) | 10.75 (1.88) | 11.03 (2.93) | 10.21 (1.64) | 10.35 (1.77) | |||
| Site | R | 0.06 (0.39) | 0.10 (0.47) | 0.31 (0.41) | −0.06 (0.48) | 0.07 (0.45) | 0.11 (0.37) | ||
| ρ | 0.22 (0.43) | 0.09 (0.51) | 0.22 (0.51) | 0.13 (0.51) | 0.22 (0.50) | 0.16 (0.47) | |||
| τ | 0.15 (0.36) | 0.05 (0.46) | 0.25 (0.43) | 0.15 (0.45) | 0.25 (0.44) | 0.15 (0.40) | |||
| aRMSE | 11.75 (1.99) | 7.19 (1.26) | 10.64 (1.94) | 10.99 (2.89) | 10.00 (1.74) | 10.24 (1.68) | |||
| Yes | R | 0.10 (0.38) | 0.01 (0.48) | 0.38 (0.33) | −0.28 (0.42) | 0.06 (0.42) | 0.15 (0.38) | ||
| ρ | 0.38 (0.36) | 0.20 (0.48) | 0.33 (0.42) | −0.47 (0.40) | 0.13 (0.53) | 0.33 (0.43) | |||
| τ | 0.25 (0.29) | 0.15 (0.45) | 0.25 (0.35) | −0.35 (0.35) | 0.15 (0.46) | 0.25 (0.36) | |||
| aRMSE | 11.70 (1.84) | 5.76 (0.90) | 21.04 (5.27) | 16.16 (4.37) | 8.63 (1.41) | 10.29 (1.92) | |||
| lysozyme | 3 | No | R | 0.73 (0.33) | 0.79 (0.31) | 0.72 (0.33) | 0.72 (0.33) | 0.74 (0.30) | 0.64 (0.34) |
| ρ | 0.43 (0.39) | 0.50 (0.39) | 0.35 (0.41) | 0.35 (0.41) | 0.47 (0.38) | 0.42 (0.38) | |||
| τ | 0.33 (0.36) | 0.33 (0.37) | 0.22 (0.38) | 0.22 (0.39) | 0.39 (0.35) | 0.33 (0.34) | |||
| RMSE | 15.86 (0.90) | 13.21 (0.84) | 12.74 (0.83) | 12.45 (0.75) | 11.96 (0.74) | 3.38 (0.64) | |||
| aRMSE | 2.83 (0.69) | 2.51 (0.62) | 2.47 (0.58) | 2.36 (0.57) | 2.20 (0.60) | 2.39 (0.55) | |||
| Site | R | 0.73 (0.34) | 0.78 (0.30) | 0.72 (0.36) | 0.71 (0.33) | 0.73 (0.33) | 0.63 (0.33) | ||
| ρ | 0.43 (0.40) | 0.50 (0.39) | 0.35 (0.40) | 0.35 (0.44) | 0.42 (0.40) | 0.32 (0.42) | |||
| τ | 0.33 (0.36) | 0.33 (0.36) | 0.22 (0.37) | 0.22 (0.37) | 0.33 (0.33) | 0.17 (0.36) | |||
| RMSE | 14.40 (0.84) | 11.76 (0.82) | 11.28 (0.80) | 11.00 (0.70) | 10.50 (0.69) | 2.47 (0.56) | |||
| aRMSE | 2.72 (0.65) | 2.40 (0.59) | 2.36 (0.54) | 2.26 (0.55) | 2.09 (0.57) | 2.29 (0.53) | |||
| Yes | R | 0.68 (0.34) | 0.76 (0.33) | 0.66 (0.40) | 0.66 (0.26) | 0.63 (0.38) | 0.58 (0.38) | ||
| ρ | 0.43 (0.39) | 0.50 (0.39) | 0.25 (0.39) | 0.63 (0.33) | 0.35 (0.40) | 0.38 (0.41) | |||
| τ | 0.33 (0.34) | 0.33 (0.36) | 0.11 (0.35) | 0.50 (0.30) | 0.22 (0.37) | 0.28 (0.35) | |||
| RMSE | 10.99 (0.82) | 9.39 (0.76) | 8.29 (0.68) | 8.92 (0.97) | 7.77 (0.72) | 3.41 (0.70) | |||
| aRMSE | 2.68 (0.58) | 2.32 (0.54) | 2.15 (0.47) | 3.79 (0.88) | 2.14 (0.48) | 2.25 (0.47) | |||
| ∞ | No | R | 0.47 (0.34) | 0.30 (0.32) | −0.04 (0.38) | 0.04 (0.33) | 0.14 (0.37) | 0.02 (0.35) | |
| ρ | 0.37 (0.34) | 0.02 (0.39) | −0.05 (0.46) | 0.17 (0.41) | −0.02 (0.40) | 0.28 (0.39) | |||
| τ | 0.28 (0.27) | 0.00 (0.31) | 0.06 (0.38) | 0.11 (0.31) | 0.06 (0.33) | 0.28 (0.33) | |||
| RMSE | 11.98 (1.42) | 30.53 (7.00) | 145.18 (38.40) | 367.41 (77.80) | 6.55(1.29) | 3.14 (1.12) | |||
| aRMSE | 5.44 (1.04) | 25.66 (4.61) | 143.30 (46.90) | 355.38 (68.35) | 6.45 (1.13) | 2.99 (0.99) | |||
| Site | R | 0.48 (0.32) | 0.29 (0.33) | −0.05 (0.36) | 0.03 (0.32) | −0.16 (0.34) | −0.26 (0.27) | ||
| ρ | 0.23 (0.40) | 0.02 (0.37) | −0.05 (0.45) | 0.17 (0.38) | −0.03 (0.42) | −0.08 (0.36) | |||
| τ | 0.17 (0.33) | 0.00 (0.31) | 0.06 (0.37) | 0.11 (0.30) | −0.06 (0.37) | −0.11 (0.27) | |||
| RMSE | 15.69 (0.77) | 24.87 (5.91) | 144.58 (40.84) | 370.10 (77.89) | 6.73 (1.20) | 7.85 (2.40) | |||
| aRMSE | 2.38 (0.61) | 21.94 (4.18) | 143.40 (47.96) | 356.87 (69.79) | 3.14 (0.79) | 5.31 (1.69) | |||
| Yes | R | 0.62 (0.40) | 0.20 (0.29) | −0.15 (0.37) | −0.16 (0.28) | 0.23 (0.37) | −0.18 (0.33) | ||
| ρ | 0.30 (0.41) | 0.07 (0.39) | −0.08 (0.45) | −0.10 (0.34) | −0.02 (0.40) | 0.23 (0.33) | |||
| τ | 0.17 (0.33) | 0.00 (0.33) | −0.06 (0.36) | −0.06 (0.25) | −0.06 (0.31) | 0.06 (0.26) | |||
| RMSE | 11.13 (0.77) | 13.72 (4.69) | 70.81 (32.09) | 134.79 (52.44) | 5.37 (0.71) | 5.79 (2.53) | |||
| aRMSE | 2.24 (0.39) | 13.70 (5.10) | 69.99 (30.78) | 113.34 (38.79) | 2.24 (0.35) | 5.67(2.38) | |||
| MAP4K4 | 3 | No | R | 0.48 (0.18) | 0.50 (0.14) | −0.17 (0.29) | −0.28 (0.17) | 0.51 (0.18) | 0.43 (0.17) |
| ρ | 0.45 (0.22) | 0.49 (0.18) | 0.17 (0.26) | −0.14 (0.26) | 0.43 (0.23) | 0.36 (0.23) | |||
| τ | 0.32 (0.18) | 0.33 (0.14) | 0.11 (0.19) | −0.10 (0.21) | 0.29 (0.17) | 0.27 (0.17) | |||
| aRMSE | 12.27 (2.71) | 8.05 (1.21) | 34.37 (15.18) | 569.24 (308.36) | 7.47 (0.88) | 12.10 (3.80) | |||
| Site | R | 0.47 (0.17) | 0.49 (0.14) | −0.18 (0.30) | −0.28 (0.19) | 0.49 (0.18) | 0.42 (0.17) | ||
| ρ | 0.45 (0.22) | 0.49 (0.17) | 0.17 (0.27) | −0.16 (0.26) | 0.40 (0.23) | 0.35 (0.23) | |||
| τ | 0.33 (0.17) | 0.33 (0.14) | 0.11 (0.19) | −0.12 (0.22) | 0.27 (0.17) | 0.25 (0.17) | |||
| aRMSE | 12.10 (2.89) | 7.98 (1.14) | 34.51 (15.10) | 569.40 (302.43) | 7.37 (0.88) | 11.90 (3.72) | |||
| Yes | R | 0.48 (0.15) | 0.44 (0.18) | 0.42 (0.20) | −0.12 (0.26) | 0.44 (0.16) | 0.44 (0.17) | ||
| ρ | 0.54 (0.20) | 0.44 (0.23) | 0.46 (0.21) | 0.09 (0.26) | 0.52 (0.21) | 0.46 (0.24) | |||
| τ | 0.40 (0.17) | 0.32 (0.19) | 0.35 (0.18) | 0.07 (0.21) | 0.39 (0.17) | 0.33 (0.18) | |||
| aRMSE | 12.69 (3.13) | 11.42 (2.40) | 15.50 (3.71) | 26.81 (10.86) | 12.21 (3.07) | 12.46 (3.91) | |||
| ∞ | No | R | 0.47 (0.17) | 0.57 (0.12) | 0.14 (0.21) | −0.26 (0.16) | 0.45 (0.18) | 0.44 (0.16) | |
| ρ | 0.39 (0.21) | 0.53 (0.18) | 0.11 (0.26) | −0.23 (0.21) | 0.45 (0.20) | 0.42 (0.21) | |||
| τ | 0.27 (0.17) | 0.39 (0.15) | 0.06 (0.20) | −0.15 (0.16) | 0.31 (0.15) | 0.31 (0.15) | |||
| aRMSE | 14.71 (2.76) | 11.82 (2.69) | 18.48 (4.46) | 59.68 (13.92) | 9.20 (1.09) | 11.57 (2.18) | |||
| Site | R | 0.46 (0.16) | 0.57 (0.13) | 0.13 (0.21) | −0.26 (0.16) | 0.45 (0.19) | 0.43 (0.17) | ||
| ρ | 0.39 (0.22) | 0.51 (0.18) | 0.10 (0.26) | −0.24 (0.20) | 0.43 (0.20) | 0.39 (0.22) | |||
| τ | 0.27 (0.16) | 0.37 (0.15) | 0.06 (0.21) | −0.16 (0.16) | 0.29 (0.15) | 0.29 (0.15) | |||
| aRMSE | 14.60 (2.70) | 11.73 (2.67) | 18.37 (4.30) | 59.73 (14.61) | 9.10 (1.08 | 11.51 (2.15) | |||
| Yes | R | 0.45 (0.16) | 0.51 (0.17) | 0.23 (0.25) | 0.18 (0.22) | 0.45 (0.17) | 0.41 (0.16) | ||
| ρ | 0.44 (0.21) | 0.50 (0.19) | 0.24 (0.25) | 0.24 (0.24) | 0.44 (0.21) | 0.35 (0.22) | |||
| τ | 0.31 (0.17) | 0.37 (0.16) | 0.19 (0.20) | 0.19 (0.20) | 0.32 (0.17) | 0.23 (0.16) | |||
| aRMSE | 14.50 (2.78) | 12.97 (2.24) | 10.93 (1.78) | 11.63 (1.86) | 13.27 (2.65) | 11.57 (2.20) | |||
| Interaction Entropy | 3 | No | R | −0.15 (0.24) | 0.07 (0.25) | 0.30 (0.21) | 0.08 (0.27) | −0.09 (0.23) | −0.18 (0.22) |
| ρ | −0.17 (0.28) | 0.08 (0.29) | 0.35 (0.26) | −0.01 (0.30) | −0.12 (0.30) | −0.18 (0.29) | |||
| τ | −0.08 (0.21) | 0.05 (0.22) | 0.23 (0.20) | −0.03 (0.23) | −0.05 (0.23) | −0.14 (0.23) | |||
| RMSE | 31.37 (3.42) | 16.88 (1.96) | 14.57 (1.95) | 66.31 (29.43) | 20.41 (2.06) | 14.45 (1.63) | |||
| aRMSE | 13.98 (1.97) | 9.28 (1.23) | 13.03 (1.97) | 66.31 (31.08) | 9.74 (1.49) | 11.37 (2.02) | |||
| Site | R | −0.13 (0.25) | 0.07 (0.24) | 0.29 (0.22) | 0.08 (0.28) | −0.07 (0.24) | −0.16 (0.21) | ||
| ρ | −0.15 (0.27) | 0.08 (0.30) | 0.35 (0.26) | 0.04 (0.30) | −0.16 (0.30) | −0.19 (0.31) | |||
| τ | −0.05 (0.21) | 0.05 (0.21) | 0.25 (0.21) | 0.01 (0.24) | −0.10 (0.22) | −0.16 (0.23) | |||
| RMSE | 25.75 (3.27) | 12.46 (1.58) | 13.79 (1.83) | 66.64 (31.45) | 15.19 (1.79) | 12.06 (1.71) | |||
| aRMSE | 14.74 (2.08) | 10.22 (1.30) | 13.79 (1.91) | 66.20 (31.82) | 10.50 (1.63) | 11.90 (2.16) | |||
| Yes | R | −0.15 (0.23) | 0.01 (0.26) | 0.27 (0.23) | 0.11 (0.28) | −0.11 (0.22) | −0.18 (0.20) | ||
| ρ | −0.21 (0.26) | 0.11 (0.28) | 0.33 (0.27) | 0.13 (0.31) | −0.09 (0.29) | −0.17 (0.30) | |||
| τ | −0.12 (0.20) | 0.08 (0.20) | 0.23 (0.20) | 0.12 (0.25) | −0.03 (0.22) | −0.14 (0.24) | |||
| RMSE | 21.86 (3.09) | 10.53 (1.10) | 14.02 (2.44) | 67.40 (30.84) | 12.39 (1.37) | 11.87 (2.33) | |||
| aRMSE | 14.39 (2.04) | 10.33 (1.26) | 13.30 (1.96) | 66.59 (29.88) | 10.43 (1.51) | 11.55 (2.08) | |||
| ∞ | No | R | −0.11 (0.25) | −0.17 (0.22) | −0.22 (0.28) | 0.09 (0.28) | −0.11 (0.25) | −0.14 (0.25) | |
| ρ | −0.13 (0.31) | −0.14 (0.28) | −0.08 (0.29) | 0.12 (0.31) | −0.20 (0.31) | −0.24 (0.29) | |||
| τ | −0.10 (0.24) | −0.12 (0.22) | −0.01 (0.23) | 0.08 (0.25) | −0.16 (0.24) | −0.19 (0.24) | |||
| RMSE | 32.71 (3.55) | 22.99 (4.69) | 25.15 (4.33) | 191.53 (69.35) | 19.06 (2.27) | 14.41 (2.27) | |||
| aRMSE | 13.79 (2.23) | 21.95 (5.88) | 25.14 (4.48) | 177.49 (58.39) | 12.28 (1.78) | 11.03 (1.80) | |||
| Site | R | −0.10 (0.24) | −0.16 (0.24) | −0.22 (0.28) | 0.10 (0.29) | −0.10 (0.25) | −0.13 (0.24) | ||
| ρ | −0.16 (0.29) | −0.14 (0.30) | −0.05 (0.30) | 0.11 (0.33) | −0.16 (0.31) | −0.25 (0.28) | |||
| τ | −0.12 (0.23) | −0.12 (0.23) | 0.01 (0.23) | 0.08 (0.25) | −0.12 (0.24) | −0.21 (0.24) | |||
| RMSE | 27.14 (3.50) | 22.42 (5.85) | 26.60 (5.63) | 188.86 (69.17) | 15.00 (1.74) | 11.52 (1.73) | |||
| aRMSE | 13.98 (2.27) | 22.41 (5.84) | 25.60 (4.52) | 177.10 (56.30) | 12.57 (1.81) | 11.15 (1.76) | |||
| Yes | R | −0.14 (0.24) | −0.17 (0.22) | −0.22 (0.26) | 0.10 (0.27) | −0.14 (0.24) | −0.17 (0.24) | ||
| ρ | −0.23 (0.29) | −0.13 (0.28) | −0.04 (0.30) | 0.16 (0.31) | −0.18 (0.29) | −0.23 (0.30) | |||
| τ | −0.14 (0.23) | −0.10 (0.21) | 0.01 (0.24) | 0.12 (0.22) | −0.12 (0.23) | −0.16 (0.24) | |||
| RMSE | 22.82 (3.50) | 23.53 (7.15) | 28.94 (6.25) | 186.42 (65.99) | 13.90 (1.61) | 11.99 (2.06) | |||
| aRMSE | 14.51 (2.28) | 22.99 (6.21) | 25.96 (4.38) | 176.17 (57.17) | 13.59 (1.96) | 11.67 (1.89) | |||