#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knn n LEU 2 N 0.00 -4.42 -0.25 3.17 -0.00 -1.26 -4.92 117.00 109.32 3knn n LEU 2 Ca 0.00 -0.18 -0.06 0.00 -0.00 0.00 0.00 56.01 55.76 3knn n LEU 2 Cb 0.00 -2.18 -0.06 0.00 -0.00 0.00 0.00 43.42 41.18 3knn n LEU 2 CO 0.00 -0.35 0.32 0.35 -0.00 0.00 0.00 177.39 177.71 3knn n THR 3 N -1.85 -0.40 -3.95 1.96 -2.24 -1.26 -3.97 114.28 102.57 3knn n THR 3 Ca -0.02 1.54 -0.31 0.00 -2.27 0.00 0.00 64.05 63.00 3knn n THR 3 Cb 0.53 -1.92 -0.15 0.00 -2.10 0.00 0.00 70.33 66.68 3knn n THR 3 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3knn s ASP 4 N -5.06 4.16 0.11 3.42 -1.08 -1.26 -5.03 116.67 111.93 3knn s ASP 4 Ca -0.07 -1.46 -0.24 0.00 -0.52 0.00 0.00 52.55 50.26 3knn s ASP 4 Cb 0.06 -1.30 -0.09 0.00 -1.46 0.00 0.00 42.92 40.14 3knn s ASP 4 CO 0.37 -0.28 1.69 -0.65 0.52 0.00 0.00 175.17 176.82 3knn h PRO 5 N 7.87 -0.18 0.49 4.34 0.11 -1.96 -2.64 132.00 140.03 3knn h PRO 5 Ca -0.15 0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.95 3knn h PRO 5 Cb 1.05 0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3knn h PRO 5 CO 0.45 -0.12 -0.27 0.82 -0.21 0.00 0.00 178.00 178.67 3knn h ILE 6 N -0.18 0.00 -1.11 4.15 5.03 -1.95 0.44 117.51 123.88 3knn h ILE 6 Ca 0.03 0.00 0.38 0.00 -0.12 0.00 0.00 64.86 65.15 3knn h ILE 6 Cb 0.22 0.00 -0.14 0.00 -3.03 0.00 0.00 36.82 33.87 3knn h ILE 6 CO -0.10 0.00 0.67 0.00 -0.68 0.00 0.00 178.15 178.04 3knn h ALA 7 N -1.58 2.29 0.68 1.87 0.00 -1.97 0.19 119.26 120.73 3knn h ALA 7 Ca -0.07 0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 3knn h ALA 7 Cb 0.55 0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.54 3knn h ALA 7 CO 0.09 -0.93 -0.33 0.22 0.00 0.00 0.00 179.25 178.31 3knn h ASP 8 N 0.18 -0.77 -1.67 0.00 3.58 -1.08 -2.46 116.42 114.21 3knn h ASP 8 Ca 0.78 0.03 0.52 0.00 0.42 0.00 0.00 57.03 58.77 3knn h ASP 8 Cb 2.09 0.20 -0.11 0.00 1.72 0.00 0.00 39.33 43.23 3knn h ASP 8 CO -0.55 -0.44 1.15 0.80 -2.88 0.00 0.00 179.24 177.32 3knn n MET 9 N -5.09 -0.02 0.07 0.28 1.56 0.62 0.55 117.12 115.09 3knn n MET 9 Ca -0.11 1.15 -0.08 0.00 -0.27 0.00 0.00 57.70 58.39 3knn n MET 9 Cb 0.36 -2.45 -0.05 0.00 2.15 0.00 0.00 33.22 33.22 3knn n MET 9 CO 0.00 0.00 0.00 -0.07 -0.73 0.00 0.00 175.97 175.17 3knn h LEU 10 N 0.00 -0.24 -0.57 -0.89 3.38 -1.34 -2.98 115.31 112.68 3knn h LEU 10 Ca 0.90 -0.20 0.11 0.00 0.09 0.00 0.00 57.88 58.78 3knn h LEU 10 Cb 3.28 0.06 -0.09 0.00 0.09 0.00 0.00 40.66 44.00 3knn h LEU 10 CO -0.23 0.29 0.02 0.74 0.09 0.00 0.00 178.44 179.36 3knn h THR 11 N -0.99 0.56 -0.14 0.22 2.02 0.60 0.86 112.91 116.04 3knn h THR 11 Ca -0.03 -0.05 0.04 0.00 0.77 0.00 0.00 66.41 67.14 3knn h THR 11 Cb 0.42 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 67.23 3knn h THR 11 CO 0.05 0.03 0.25 -0.09 0.37 0.00 0.00 175.52 176.13 3knn h ARG 12 N 0.14 0.00 0.00 6.66 2.43 -0.09 -1.19 114.38 122.32 3knn h ARG 12 Ca 0.30 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.41 3knn h ARG 12 Cb 0.46 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 3knn h ARG 12 CO -0.46 0.00 -0.65 0.82 -1.51 0.00 0.00 179.97 178.16 3knn h ILE 13 N 0.00 0.25 -1.07 1.20 2.04 0.62 -2.97 117.51 117.58 3knn h ILE 13 Ca 0.07 -1.30 0.37 0.00 1.00 0.00 0.00 64.86 64.99 3knn h ILE 13 Cb 0.57 0.58 -0.15 0.00 -0.74 0.00 0.00 36.82 37.09 3knn h ILE 13 CO -0.00 0.08 0.63 -0.09 0.00 0.00 0.00 178.15 178.77 3knn h ARG 14 N -1.00 0.20 0.26 2.37 2.43 0.43 0.35 114.38 119.41 3knn h ARG 14 Ca -0.08 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.06 3knn h ARG 14 Cb 0.68 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.18 3knn h ARG 14 CO -0.05 0.13 -0.12 -0.91 -1.51 0.00 0.00 179.97 177.51 3knn h ASN 15 N 0.20 -0.29 -0.88 -3.80 2.35 -1.41 -2.19 115.58 109.56 3knn h ASN 15 Ca 0.77 -0.15 0.24 0.00 -0.55 0.00 0.00 56.30 56.61 3knn h ASN 15 Cb 1.99 0.08 -0.16 0.00 0.05 0.00 0.00 38.32 40.27 3knn h ASN 15 CO -0.59 0.21 0.02 0.00 -1.65 0.00 0.00 177.43 175.41 3knn n ALA 16 N -2.67 0.45 0.12 -0.83 0.00 0.99 -0.22 120.51 118.35 3knn n ALA 16 Ca -0.07 0.95 -0.21 0.00 0.00 0.00 0.00 53.44 54.11 3knn n ALA 16 Cb 0.22 -0.69 -0.14 0.00 0.00 0.00 0.00 19.45 18.83 3knn n ALA 16 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 3knn h THR 17 N 0.00 1.37 -0.20 0.00 1.35 -0.95 -2.55 112.91 111.93 3knn h THR 17 Ca 0.53 -2.79 0.06 0.00 -0.55 0.00 0.00 66.41 63.66 3knn h THR 17 Cb 1.10 2.94 -0.01 0.00 -1.73 0.00 0.00 68.15 70.45 3knn h THR 17 CO -0.83 0.83 0.50 0.03 -0.25 0.00 0.00 175.52 175.80 3knn h ARG 18 N 0.14 0.00 0.00 4.72 -0.00 0.08 0.42 114.38 119.74 3knn h ARG 18 Ca -0.20 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.28 3knn h ARG 18 Cb 2.04 0.00 0.00 0.00 0.00 0.00 0.00 29.97 32.01 3knn h ARG 18 CO 0.24 0.00 -1.11 1.33 0.00 0.00 0.00 179.97 180.43 3knn n VAL 19 N -3.12 0.00 -0.12 2.04 0.24 -1.07 -5.10 118.33 111.19 3knn n VAL 19 Ca 0.03 -0.25 0.00 0.00 -2.04 0.00 0.00 64.34 62.07 3knn n VAL 19 Cb 0.60 0.56 0.00 0.00 -1.47 0.00 0.00 33.84 33.54 3knn n VAL 19 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 3knn n TYR 20 N -1.64 -0.33 0.00 6.34 4.01 0.15 -5.10 117.16 120.59 3knn n TYR 20 Ca -0.00 0.18 0.00 0.00 -0.16 0.00 0.00 57.90 57.92 3knn n TYR 20 Cb 0.26 -0.94 0.00 0.00 -0.31 0.00 0.00 39.34 38.34 3knn n TYR 20 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 3knn n LYS 21 N -1.31 0.00 -0.31 -0.72 4.81 -1.25 -4.84 118.16 114.53 3knn n LYS 21 Ca 0.00 0.00 0.05 0.00 -0.87 0.00 0.00 58.31 57.49 3knn n LYS 21 Cb 0.02 0.00 0.12 0.00 0.02 0.00 0.00 35.03 35.19 3knn n LYS 21 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 3knn n GLU 22 N 0.00 -0.08 -3.59 1.64 2.13 -1.26 -4.28 120.64 115.21 3knn n GLU 22 Ca 0.00 1.36 -0.06 0.00 0.66 0.00 0.00 57.16 59.11 3knn n GLU 22 Cb 0.00 -2.03 -0.02 0.00 0.27 0.00 0.00 31.44 29.66 3knn n GLU 22 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 3knn s SER 23 N -5.22 -0.29 0.30 4.31 1.04 -1.26 -0.08 113.70 112.50 3knn s SER 23 Ca -0.13 -0.14 0.05 0.00 0.48 0.00 0.00 55.95 56.22 3knn s SER 23 Cb 0.24 0.41 -0.06 0.00 0.10 0.00 0.00 66.02 66.70 3knn s SER 23 CO 0.68 -0.70 -0.01 -0.89 0.98 0.00 0.00 173.24 173.30 3knn s THR 24 N -3.14 1.48 0.07 2.02 2.01 -1.24 -4.89 115.64 111.95 3knn s THR 24 Ca 0.08 -2.07 0.00 0.00 0.31 0.00 0.00 61.69 60.01 3knn s THR 24 Cb -0.01 -2.59 0.00 0.00 0.01 0.00 0.00 72.50 69.92 3knn s THR 24 CO -0.05 -0.19 0.04 0.47 -0.69 0.00 0.00 174.62 174.20 3knn n ASP 25 N -0.63 1.44 0.00 3.53 9.92 -1.26 -0.57 116.55 128.98 3knn n ASP 25 Ca -0.04 -1.26 0.00 0.00 -0.53 0.00 0.00 54.79 52.96 3knn n ASP 25 Cb 0.65 0.01 0.00 0.00 -0.64 0.00 0.00 41.12 41.13 3knn n ASP 25 CO 0.00 0.00 0.00 0.55 0.13 0.00 0.00 177.20 177.88 3knn n VAL 26 N -0.56 0.00 -1.65 2.53 3.14 -1.00 -4.84 118.33 115.95 3knn n VAL 26 Ca -0.01 0.00 -0.56 0.00 -2.96 0.00 0.00 64.34 60.81 3knn n VAL 26 Cb 0.08 0.00 -0.07 0.00 -1.06 0.00 0.00 33.84 32.79 3knn n VAL 26 CO 0.00 0.00 0.00 -2.65 -6.46 0.00 0.00 176.83 167.72 3knn n PRO 27 N -0.25 1.00 -2.42 1.45 -0.02 -1.26 -0.84 135.00 132.67 3knn n PRO 27 Ca 0.00 0.37 -0.35 0.00 -2.02 0.00 0.00 63.50 61.49 3knn n PRO 27 Cb 0.00 -2.01 -0.02 0.00 -0.02 0.00 0.00 33.50 31.45 3knn n PRO 27 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3knn s ALA 28 N 1.99 2.86 -0.29 3.55 0.00 -0.19 -4.85 121.76 124.83 3knn s ALA 28 Ca 0.92 0.73 -0.23 0.00 0.00 0.00 0.00 51.96 53.39 3knn s ALA 28 Cb -1.06 -3.31 0.14 0.00 0.00 0.00 0.00 23.12 18.89 3knn s ALA 28 CO 0.58 -0.49 1.11 -1.54 0.00 0.00 0.00 175.76 175.42 3knn s SER 29 N -1.78 -0.37 0.15 0.00 1.04 -1.26 -4.97 113.70 106.52 3knn s SER 29 Ca 0.67 0.68 -0.27 0.00 0.48 0.00 0.00 55.95 57.52 3knn s SER 29 Cb -0.21 0.78 -0.03 0.00 0.10 0.00 0.00 66.02 66.66 3knn s SER 29 CO 0.25 -0.12 1.41 -1.14 0.98 0.00 0.00 173.24 174.62 3knn n ARG 30 N 2.37 -0.38 0.24 4.02 0.63 -1.26 0.07 116.66 122.35 3knn n ARG 30 Ca -0.13 1.38 0.06 0.00 -0.92 0.00 0.00 57.85 58.25 3knn n ARG 30 Cb 0.56 -2.04 0.55 0.00 0.45 0.00 0.00 32.46 31.99 3knn n ARG 30 CO 0.00 0.00 0.00 0.35 -2.51 0.00 0.00 177.63 175.47 3knn h PHE 31 N 0.00 0.00 0.20 -0.14 3.57 -2.01 -2.99 116.94 115.57 3knn h PHE 31 Ca 0.17 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.66 3knn h PHE 31 Cb 0.40 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.14 3knn h PHE 31 CO -0.92 0.12 -0.09 0.87 -2.23 0.00 0.00 178.31 176.05 3knn h LYS 32 N 0.00 -0.26 -0.09 1.11 1.57 -0.74 -3.26 116.57 114.90 3knn h LYS 32 Ca -0.00 0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.80 3knn h LYS 32 Cb 0.21 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 3knn h LYS 32 CO 0.02 0.09 -0.05 0.39 -0.57 0.00 0.00 179.45 179.32 3knn n GLU 33 N -4.95 -0.04 -0.42 3.15 1.02 0.26 -0.17 120.64 119.50 3knn n GLU 33 Ca -0.07 0.93 0.39 0.00 -0.02 0.00 0.00 57.16 58.39 3knn n GLU 33 Cb 0.23 -1.39 0.75 0.00 -0.02 0.00 0.00 31.44 31.01 3knn n GLU 33 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 3knn h GLU 34 N 0.00 0.03 0.21 3.49 5.08 -1.67 0.46 114.58 122.18 3knn h GLU 34 Ca 0.01 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 3knn h GLU 34 Cb 0.04 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.28 3knn h GLU 34 CO -0.09 0.02 -0.10 0.82 -1.00 0.00 0.00 179.01 178.67 3knn h ILE 35 N 0.03 0.88 0.39 3.13 2.04 -0.60 -2.52 117.51 120.86 3knn h ILE 35 Ca 0.67 -0.49 -0.01 0.00 1.00 0.00 0.00 64.86 66.03 3knn h ILE 35 Cb 2.58 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 39.81 3knn h ILE 35 CO -0.05 0.11 -0.31 -0.07 0.00 0.00 0.00 178.15 177.83 3knn h LEU 36 N -0.52 -0.82 -1.14 1.44 3.38 0.04 -1.60 115.31 116.10 3knn h LEU 36 Ca -0.03 0.06 0.40 0.00 0.09 0.00 0.00 57.88 58.40 3knn h LEU 36 Cb 0.39 0.26 -0.12 0.00 0.09 0.00 0.00 40.66 41.29 3knn h LEU 36 CO 0.05 -0.46 0.72 -1.14 0.09 0.00 0.00 178.44 177.70 3knn n ARG 37 N -5.43 -0.03 0.08 1.13 0.63 0.12 0.20 116.66 113.36 3knn n ARG 37 Ca -0.10 1.05 -0.11 0.00 -0.92 0.00 0.00 57.85 57.77 3knn n ARG 37 Cb 0.34 -2.06 -0.04 0.00 0.45 0.00 0.00 32.46 31.14 3knn n ARG 37 CO 0.00 0.00 0.00 0.82 -2.51 0.00 0.00 177.63 175.94 3knn h ILE 38 N 0.00 1.48 0.00 5.15 2.04 -0.83 -1.78 117.51 123.56 3knn h ILE 38 Ca 0.73 -2.69 -0.13 0.00 1.00 0.00 0.00 64.86 63.78 3knn h ILE 38 Cb 2.35 2.55 -0.02 0.00 -0.74 0.00 0.00 36.82 40.95 3knn h ILE 38 CO -0.40 0.79 -0.60 -0.07 0.00 0.00 0.00 178.15 177.86 3knn h LEU 39 N 0.13 0.00 0.82 1.44 -0.00 0.25 0.17 115.31 118.11 3knn h LEU 39 Ca -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.78 3knn h LEU 39 Cb 1.61 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 42.28 3knn h LEU 39 CO 0.15 0.60 -0.39 0.00 -0.00 0.00 0.00 178.44 178.80 3knn h ALA 40 N 1.40 -1.22 0.22 1.53 0.00 -0.71 0.50 119.26 120.97 3knn h ALA 40 Ca -0.01 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 3knn h ALA 40 Cb 1.09 0.42 -0.02 0.00 0.00 0.00 0.00 17.79 19.28 3knn h ALA 40 CO 0.08 -1.14 -0.32 -0.09 0.00 0.00 0.00 179.25 177.77 3knn h ARG 41 N -1.16 -0.55 0.00 0.00 2.43 -1.30 -2.12 114.38 111.68 3knn h ARG 41 Ca -0.11 0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.09 3knn h ARG 41 Cb 0.84 0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.52 3knn h ARG 41 CO 0.18 -0.36 0.14 0.39 -1.51 0.00 0.00 179.97 178.81 3knn n GLU 42 N -4.30 0.00 -2.82 0.20 -0.58 0.57 -4.81 120.64 108.91 3knn n GLU 42 Ca -0.07 0.27 -0.10 0.00 -0.42 0.00 0.00 57.16 56.85 3knn n GLU 42 Cb 0.28 -1.64 0.05 0.00 -0.57 0.00 0.00 31.44 29.56 3knn n GLU 42 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3knn n GLY 43 N -1.24 0.05 0.11 0.62 0.00 0.10 -4.95 105.19 99.89 3knn n GLY 43 Ca 0.00 -0.18 0.05 0.00 0.00 0.00 0.00 46.02 45.89 3knn n GLY 43 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3knn n PHE 44 N -2.88 0.00 -3.64 1.61 3.72 0.15 -4.98 117.46 111.43 3knn n PHE 44 Ca -0.12 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.13 3knn n PHE 44 Cb 0.58 0.00 -0.08 0.00 -0.94 0.00 0.00 39.48 39.04 3knn n PHE 44 CO 0.00 0.00 0.00 0.96 -0.05 0.00 0.00 176.76 177.67 3knn s ILE 45 N -1.62 0.01 -1.33 4.37 -4.36 -1.21 -4.32 121.20 112.73 3knn s ILE 45 Ca 0.06 -0.07 0.05 0.00 -0.26 0.00 0.00 60.65 60.43 3knn s ILE 45 Cb 0.07 -0.84 0.08 0.00 1.25 0.00 0.00 42.46 43.02 3knn s ILE 45 CO 0.32 -0.04 1.03 0.29 0.24 0.00 0.00 174.94 176.78 3knn n LYS 46 N 2.03 0.06 0.00 0.37 5.02 -0.74 -4.50 118.16 120.40 3knn n LYS 46 Ca -0.16 0.28 0.00 0.00 -2.02 0.00 0.00 58.31 56.41 3knn n LYS 46 Cb 0.56 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.07 3knn n LYS 46 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3knn n GLY 47 N -0.89 0.92 3.60 0.72 0.00 -1.22 -5.00 105.19 103.31 3knn n GLY 47 Ca 0.02 -1.94 -0.05 0.00 0.00 0.00 0.00 46.02 44.05 3knn n GLY 47 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3knn s TYR 48 N -2.34 -0.22 0.02 1.61 -0.85 -1.26 -2.30 117.35 112.02 3knn s TYR 48 Ca 0.00 0.05 -0.28 0.00 -0.52 0.00 0.00 57.07 56.32 3knn s TYR 48 Cb 0.00 0.57 0.07 0.00 0.38 0.00 0.00 41.96 42.98 3knn s TYR 48 CO 0.00 -0.55 0.67 -1.83 -1.52 0.00 0.00 175.55 172.33 3knn s GLU 49 N -2.99 1.11 0.82 -3.49 -1.05 -1.00 -4.98 118.70 107.11 3knn s GLU 49 Ca 0.09 -0.01 -0.10 0.00 -0.15 0.00 0.00 54.97 54.79 3knn s GLU 49 Cb -0.00 0.52 0.08 0.00 -0.44 0.00 0.00 34.13 34.29 3knn s GLU 49 CO -0.04 -0.40 1.11 1.03 0.95 0.00 0.00 175.26 177.90 3knn s ARG 50 N -2.12 1.88 0.00 -4.83 0.52 -1.26 -1.39 118.95 111.75 3knn s ARG 50 Ca -0.06 1.25 0.00 0.00 -0.52 0.00 0.00 55.73 56.40 3knn s ARG 50 Cb -0.00 -1.85 0.00 0.00 0.52 0.00 0.00 34.95 33.62 3knn s ARG 50 CO 0.01 -1.94 0.00 1.33 0.02 0.00 0.00 175.30 174.73 3knn n VAL 51 N -3.73 0.00 -3.43 3.52 0.24 -1.12 -4.78 118.33 109.02 3knn n VAL 51 Ca 0.10 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.28 3knn n VAL 51 Cb 0.53 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.80 3knn n VAL 51 CO 0.00 0.00 0.00 -1.81 -2.14 0.00 0.00 176.83 172.88 3knn s ASP 52 N -0.89 0.57 -0.90 -1.34 1.11 -1.26 -3.26 116.67 110.69 3knn s ASP 52 Ca 0.00 0.16 -0.05 0.00 0.18 0.00 0.00 52.55 52.84 3knn s ASP 52 Cb 0.00 0.88 0.23 0.00 1.07 0.00 0.00 42.92 45.09 3knn s ASP 52 CO 0.00 -0.30 0.81 -0.69 1.18 0.00 0.00 175.17 176.17 3knn s VAL 53 N 2.47 4.76 -0.41 -1.27 1.01 0.91 -4.63 120.40 123.25 3knn s VAL 53 Ca 0.09 -3.53 -0.01 0.00 0.00 0.00 0.00 61.98 58.53 3knn s VAL 53 Cb -0.15 -3.94 -0.02 0.00 0.00 0.00 0.00 36.38 32.27 3knn s VAL 53 CO -0.14 -1.08 0.35 0.47 0.00 0.00 0.00 175.10 174.70 3knn n ASP 54 N 2.71 -3.01 0.00 3.32 8.00 -1.26 -2.79 116.55 123.52 3knn n ASP 54 Ca 0.20 -0.25 0.00 0.00 0.71 0.00 0.00 54.79 55.45 3knn n ASP 54 Cb 0.38 -2.23 0.00 0.00 -0.02 0.00 0.00 41.12 39.25 3knn n ASP 54 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3knn n GLY 55 N -1.25 0.87 3.75 0.44 0.00 -1.26 -4.94 105.19 102.80 3knn n GLY 55 Ca -0.06 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.57 3knn n GLY 55 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knn s LYS 56 N -0.30 4.38 -0.35 1.61 1.02 -1.12 -5.03 119.74 119.95 3knn s LYS 56 Ca 0.00 0.80 -0.26 0.00 0.02 0.00 0.00 55.97 56.53 3knn s LYS 56 Cb 0.00 -3.38 0.01 0.00 -0.52 0.00 0.00 37.83 33.95 3knn s LYS 56 CO 0.00 0.27 0.92 -2.14 -0.92 0.00 0.00 175.35 173.48 3knn s PRO 57 N 0.11 3.90 0.00 -1.68 0.02 -1.26 -0.06 135.00 136.02 3knn s PRO 57 Ca 0.33 0.65 0.00 0.00 0.02 0.00 0.00 61.00 62.01 3knn s PRO 57 Cb -0.18 -3.78 0.00 0.00 0.02 0.00 0.00 34.50 30.56 3knn s PRO 57 CO 0.18 -0.89 0.00 0.66 -0.33 0.00 0.00 177.00 176.62 3knn n TYR 58 N 6.68 0.00 -3.60 6.54 4.02 -1.20 -1.02 117.16 128.57 3knn n TYR 58 Ca 0.07 0.00 -0.03 0.00 -0.01 0.00 0.00 57.90 57.93 3knn n TYR 58 Cb 0.48 0.00 -0.05 0.00 -0.02 0.00 0.00 39.34 39.74 3knn n TYR 58 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 3knn s LEU 59 N 0.00 -1.01 0.31 7.72 1.43 -0.02 -2.79 118.68 124.31 3knn s LEU 59 Ca 0.00 1.32 -0.27 0.00 -1.03 0.00 0.00 54.13 54.15 3knn s LEU 59 Cb 0.00 2.00 -0.10 0.00 0.03 0.00 0.00 46.19 48.12 3knn s LEU 59 CO 0.00 -0.23 0.96 -0.13 0.23 0.00 0.00 176.35 177.18 3knn s ARG 60 N 2.81 4.62 -0.54 1.70 1.81 -0.49 -2.39 118.95 126.47 3knn s ARG 60 Ca -0.02 1.40 0.04 0.00 -1.72 0.00 0.00 55.73 55.43 3knn s ARG 60 Cb -0.12 -2.91 0.16 0.00 -0.45 0.00 0.00 34.95 31.62 3knn s ARG 60 CO -0.17 0.30 0.37 0.08 -0.68 0.00 0.00 175.30 175.20 3knn s VAL 61 N -1.50 1.78 -0.42 3.52 1.01 0.26 -2.37 120.40 122.68 3knn s VAL 61 Ca 0.48 -3.30 -0.27 0.00 0.00 0.00 0.00 61.98 58.89 3knn s VAL 61 Cb -0.21 -2.20 -0.07 0.00 0.00 0.00 0.00 36.38 33.90 3knn s VAL 61 CO 0.27 -1.02 2.37 -1.22 0.00 0.00 0.00 175.10 175.49 3knn n TYR 62 N 2.71 1.58 -2.58 5.22 4.01 -0.97 -3.64 117.16 123.48 3knn n TYR 62 Ca 0.18 0.05 -0.36 0.00 -0.16 0.00 0.00 57.90 57.62 3knn n TYR 62 Cb 0.38 -2.66 -0.04 0.00 -0.31 0.00 0.00 39.34 36.71 3knn n TYR 62 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 3knn s LEU 63 N 11.10 4.05 -0.16 7.72 2.01 0.89 -1.79 118.68 142.50 3knn s LEU 63 Ca 0.99 1.97 -0.02 0.00 0.01 0.00 0.00 54.13 57.08 3knn s LEU 63 Cb -0.23 -4.31 -0.02 0.00 0.01 0.00 0.00 46.19 41.64 3knn s LEU 63 CO 0.29 -0.53 -0.07 -0.75 1.01 0.00 0.00 176.35 176.29 3knn s LYS 64 N -2.73 3.48 0.32 1.70 2.20 -1.26 -4.61 119.74 118.84 3knn s LYS 64 Ca 0.60 -0.61 0.00 0.00 -0.36 0.00 0.00 55.97 55.60 3knn s LYS 64 Cb -0.19 -2.83 -0.00 0.00 -1.51 0.00 0.00 37.83 33.30 3knn s LYS 64 CO 0.24 0.11 0.00 0.66 -0.36 0.00 0.00 175.35 176.00 3knn n TYR 65 N 3.88 0.71 -2.12 4.03 4.02 -1.26 -3.88 117.16 122.54 3knn n TYR 65 Ca -0.18 -1.58 -0.15 0.00 -0.01 0.00 0.00 57.90 55.98 3knn n TYR 65 Cb 0.52 -0.20 0.09 0.00 -0.02 0.00 0.00 39.34 39.73 3knn n TYR 65 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knn n GLY 66 N 1.15 -0.06 3.77 2.72 0.00 -0.77 -4.80 105.19 107.20 3knn n GLY 66 Ca -0.13 -1.89 -0.38 0.00 0.00 0.00 0.00 46.02 43.62 3knn n GLY 66 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3knn s PRO 67 N -4.26 4.66 0.98 1.61 0.04 -1.26 -4.64 135.00 132.12 3knn s PRO 67 Ca 0.41 1.41 -0.15 0.00 0.04 0.00 0.00 61.00 62.72 3knn s PRO 67 Cb -0.02 -2.96 -0.03 0.00 0.04 0.00 0.00 34.50 31.53 3knn s PRO 67 CO 0.28 0.33 -0.07 -2.13 0.04 0.00 0.00 177.00 175.46 3knn n ARG 68 N 0.86 -0.25 -4.42 4.56 0.63 -1.26 -4.06 116.66 112.72 3knn n ARG 68 Ca 0.01 -0.05 -0.21 0.00 -0.92 0.00 0.00 57.85 56.68 3knn n ARG 68 Cb 0.49 -1.54 -0.10 0.00 0.45 0.00 0.00 32.46 31.75 3knn n ARG 68 CO 0.00 0.00 0.00 1.03 -2.51 0.00 0.00 177.63 176.15 3knn s ARG 69 N -3.04 1.54 -0.14 -0.14 0.52 -0.36 -4.89 118.95 112.44 3knn s ARG 69 Ca 0.51 -1.78 -0.08 0.00 -0.52 0.00 0.00 55.73 53.85 3knn s ARG 69 Cb -0.19 -1.11 -0.04 0.00 0.52 0.00 0.00 34.95 34.13 3knn s ARG 69 CO 0.73 0.02 0.15 -0.65 0.02 0.00 0.00 175.30 175.56 3knn s GLN 70 N -3.74 3.65 0.00 3.54 -1.52 -1.26 -4.51 119.66 115.82 3knn s GLN 70 Ca 0.30 -0.13 0.00 0.00 -1.95 0.00 0.00 55.36 53.57 3knn s GLN 70 Cb 0.04 -3.25 0.00 0.00 -0.22 0.00 0.00 33.01 29.58 3knn s GLN 70 CO 0.12 0.65 0.00 0.41 -0.25 0.00 0.00 175.29 176.22 3knn n GLY 71 N 2.38 -2.57 3.66 3.09 0.00 -1.26 -4.92 105.19 105.57 3knn n GLY 71 Ca -0.19 -2.19 -0.38 0.00 0.00 0.00 0.00 46.02 43.27 3knn n GLY 71 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3knn n PRO 72 N -0.30 1.08 -2.81 1.61 -0.02 -1.26 -3.51 135.00 129.79 3knn n PRO 72 Ca 0.00 0.41 -0.06 0.00 -2.02 0.00 0.00 63.50 61.84 3knn n PRO 72 Cb 0.00 -2.31 0.01 0.00 -0.02 0.00 0.00 33.50 31.18 3knn n PRO 72 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 3knn n ASP 73 N -1.01 -7.55 0.00 2.55 4.64 -1.26 -4.84 116.55 109.08 3knn n ASP 73 Ca 0.14 0.36 0.14 0.00 -1.38 0.00 0.00 54.79 54.05 3knn n ASP 73 Cb 0.47 -5.10 0.84 0.00 -1.04 0.00 0.00 41.12 36.28 3knn n ASP 73 CO 0.00 0.00 0.00 -0.81 -0.82 0.00 0.00 177.20 175.57 3knn n PRO 74 N -0.67 0.84 -1.68 -0.67 -0.04 -1.23 -4.83 135.00 126.72 3knn n PRO 74 Ca 0.08 0.00 -0.58 0.00 -0.04 0.00 0.00 63.50 62.96 3knn n PRO 74 Cb 0.45 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.33 3knn n PRO 74 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3knn n ARG 75 N -1.04 0.86 -0.43 0.54 1.74 -1.26 -1.23 116.66 115.85 3knn n ARG 75 Ca 0.21 0.31 -0.29 0.00 -0.77 0.00 0.00 57.85 57.31 3knn n ARG 75 Cb 0.12 -1.94 0.26 0.00 -1.02 0.00 0.00 32.46 29.88 3knn n ARG 75 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3knn n PRO 76 N 4.30 -3.05 -1.86 5.56 -0.04 -1.26 -4.57 135.00 134.08 3knn n PRO 76 Ca 0.25 -0.88 -0.26 0.00 -0.04 0.00 0.00 63.50 62.57 3knn n PRO 76 Cb 0.10 -2.05 0.18 0.00 -0.04 0.00 0.00 33.50 31.69 3knn n PRO 76 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 3knn n GLU 77 N -4.89 -1.01 -4.40 0.54 2.13 -1.26 -4.87 120.64 106.88 3knn n GLU 77 Ca 0.04 -1.99 -0.20 0.00 0.66 0.00 0.00 57.16 55.67 3knn n GLU 77 Cb 0.56 -1.16 -0.10 0.00 0.27 0.00 0.00 31.44 31.01 3knn n GLU 77 CO 0.00 0.00 0.00 -0.65 -0.41 0.00 0.00 177.13 176.07 3knn s GLN 78 N -5.55 1.48 -0.06 5.31 -0.21 -1.26 -1.84 119.66 117.52 3knn s GLN 78 Ca 0.68 -1.72 -0.00 0.00 0.02 0.00 0.00 55.36 54.34 3knn s GLN 78 Cb -0.02 -1.14 -0.26 0.00 1.00 0.00 0.00 33.01 32.59 3knn s GLN 78 CO 0.47 0.08 0.60 0.28 -2.12 0.00 0.00 175.29 174.61 3knn h VAL 79 N 2.37 0.85 -3.19 1.09 2.07 -1.87 -3.41 116.25 114.15 3knn h VAL 79 Ca -0.39 -2.58 -0.70 0.00 0.82 0.00 0.00 66.70 63.84 3knn h VAL 79 Cb 1.23 2.56 -0.36 0.00 -1.52 0.00 0.00 31.29 33.21 3knn h VAL 79 CO 0.65 0.76 -0.07 -0.38 0.02 0.00 0.00 177.57 178.55 3knn n ILE 80 N -3.35 3.12 0.31 4.57 5.41 -1.26 -4.75 119.36 123.40 3knn n ILE 80 Ca -0.23 -5.18 -0.15 0.00 1.00 0.00 0.00 62.75 58.20 3knn n ILE 80 Cb 1.05 -2.33 -0.07 0.00 -0.71 0.00 0.00 39.64 37.57 3knn n ILE 80 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 3knn h HIS 81 N 5.79 -0.76 -3.58 1.39 3.86 -0.59 -3.41 115.15 117.85 3knn h HIS 81 Ca 0.17 -0.02 -0.65 0.00 -1.16 0.00 0.00 60.37 58.71 3knn h HIS 81 Cb 0.78 0.25 -0.40 0.00 1.06 0.00 0.00 27.41 29.10 3knn h HIS 81 CO 0.74 -0.42 -0.69 -1.58 0.86 0.00 0.00 177.93 176.83 3knn s HIS 82 N -4.77 3.55 -0.00 2.45 5.65 0.43 -4.99 115.29 117.60 3knn s HIS 82 Ca -0.14 -3.04 -0.03 0.00 0.25 0.00 0.00 55.06 52.09 3knn s HIS 82 Cb 0.02 -2.87 -0.04 0.00 -1.18 0.00 0.00 32.58 28.50 3knn s HIS 82 CO 0.47 -0.88 0.19 -1.50 -0.65 0.00 0.00 174.74 172.37 3knn s ILE 83 N 0.53 5.42 0.13 0.89 2.07 -1.26 -2.22 121.20 126.76 3knn s ILE 83 Ca 0.13 -0.13 -0.11 0.00 -1.41 0.00 0.00 60.65 59.13 3knn s ILE 83 Cb -0.21 -3.55 0.00 0.00 0.13 0.00 0.00 42.46 38.84 3knn s ILE 83 CO -0.06 0.32 0.29 -0.60 -1.91 0.00 0.00 174.94 172.98 3knn s ARG 84 N -1.95 1.05 -0.10 3.50 6.06 -0.61 -5.00 118.95 121.91 3knn s ARG 84 Ca 0.28 -1.00 0.01 0.00 -2.50 0.00 0.00 55.73 52.52 3knn s ARG 84 Cb -0.13 0.39 -0.02 0.00 0.06 0.00 0.00 34.95 35.25 3knn s ARG 84 CO 0.19 -0.38 -0.11 0.50 -2.50 0.00 0.00 175.30 173.00 3knn s ARG 85 N -3.90 3.04 0.00 5.12 3.00 -1.26 -3.46 118.95 121.50 3knn s ARG 85 Ca 0.10 -0.63 0.00 0.00 -1.00 0.00 0.00 55.73 54.20 3knn s ARG 85 Cb 0.03 -2.59 0.00 0.00 0.00 0.00 0.00 34.95 32.39 3knn s ARG 85 CO -0.06 0.43 0.00 -0.89 0.00 0.00 0.00 175.30 174.78 3knn n ILE 86 N 2.90 0.00 -1.75 4.11 2.08 -1.03 -4.82 119.36 120.85 3knn n ILE 86 Ca -0.18 0.00 -0.19 0.00 0.56 0.00 0.00 62.75 62.95 3knn n ILE 86 Cb 0.53 -0.66 -0.08 0.00 -0.75 0.00 0.00 39.64 38.68 3knn n ILE 86 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 3knn s SER 87 N -0.46 4.14 0.64 4.38 0.15 -0.69 -4.85 113.70 117.01 3knn s SER 87 Ca 0.00 -0.70 -0.13 0.00 0.70 0.00 0.00 55.95 55.82 3knn s SER 87 Cb 0.00 -2.57 -0.02 0.00 -1.71 0.00 0.00 66.02 61.72 3knn s SER 87 CO 0.00 -3.84 1.05 -0.54 1.20 0.00 0.00 173.24 171.11 3knn s LYS 88 N 8.02 3.16 0.62 5.44 1.02 -1.20 -4.80 119.74 132.00 3knn s LYS 88 Ca 0.81 1.05 0.39 0.00 0.02 0.00 0.00 55.97 58.24 3knn s LYS 88 Cb -0.07 -2.02 2.08 0.00 -0.52 0.00 0.00 37.83 37.30 3knn s LYS 88 CO 0.11 -0.93 2.27 -1.00 -0.92 0.00 0.00 175.35 174.88 3knn h PRO 89 N -0.15 0.00 -0.59 -1.68 0.13 -1.97 -1.39 132.00 126.35 3knn h PRO 89 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 3knn h PRO 89 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 3knn h PRO 89 CO 0.57 0.01 0.00 0.41 -0.23 0.00 0.00 178.00 178.77 3knn n GLY 90 N -0.95 1.82 2.65 1.56 0.00 -1.26 -4.66 105.19 104.35 3knn n GLY 90 Ca -0.02 -0.64 -0.00 0.00 0.00 0.00 0.00 46.02 45.35 3knn n GLY 90 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3knn s ARG 91 N -1.35 0.00 0.13 1.61 3.52 -0.54 -5.14 118.95 117.19 3knn s ARG 91 Ca 0.39 -0.00 -0.31 0.00 -0.13 0.00 0.00 55.73 55.68 3knn s ARG 91 Cb 0.22 0.00 -0.09 0.00 -1.56 0.00 0.00 34.95 33.52 3knn s ARG 91 CO 0.25 -0.00 1.44 1.03 -0.81 0.00 0.00 175.30 177.21 3knn s ARG 92 N 1.53 4.29 -0.35 5.12 1.81 -1.15 -3.24 118.95 126.96 3knn s ARG 92 Ca 0.18 2.16 0.01 0.00 -1.72 0.00 0.00 55.73 56.37 3knn s ARG 92 Cb 0.10 -3.22 0.11 0.00 -0.45 0.00 0.00 34.95 31.49 3knn s ARG 92 CO -0.15 -0.48 0.11 0.14 -0.68 0.00 0.00 175.30 174.24 3knn s VAL 93 N 1.08 1.50 0.63 3.52 -7.23 -1.26 -5.00 120.40 113.65 3knn s VAL 93 Ca 0.66 -1.97 -0.02 0.00 -1.81 0.00 0.00 61.98 58.84 3knn s VAL 93 Cb -0.39 -2.11 0.06 0.00 0.56 0.00 0.00 36.38 34.50 3knn s VAL 93 CO 0.31 -0.69 0.90 -0.31 -0.31 0.00 0.00 175.10 175.00 3knn s TYR 94 N 1.11 2.68 -0.25 2.82 2.02 -1.26 -1.72 117.35 122.76 3knn s TYR 94 Ca 0.12 0.12 -0.12 0.00 -0.37 0.00 0.00 57.07 56.81 3knn s TYR 94 Cb -0.19 -2.97 0.08 0.00 -0.40 0.00 0.00 41.96 38.48 3knn s TYR 94 CO -0.15 -1.21 0.58 0.14 -1.57 0.00 0.00 175.55 173.35 3knn s VAL 95 N -3.00 -0.22 1.03 0.71 -7.23 -0.06 -4.80 120.40 106.82 3knn s VAL 95 Ca 0.60 0.04 -0.12 0.00 -1.81 0.00 0.00 61.98 60.69 3knn s VAL 95 Cb -0.10 -0.86 0.20 0.00 0.56 0.00 0.00 36.38 36.19 3knn s VAL 95 CO 0.42 0.02 1.07 -0.83 -0.31 0.00 0.00 175.10 175.47 3knn s GLY 96 N 1.86 1.58 0.14 2.32 0.00 -1.26 -2.06 107.32 109.89 3knn s GLY 96 Ca -0.09 -0.14 -0.32 0.00 0.00 0.00 0.00 44.72 44.17 3knn s GLY 96 CO -0.17 0.46 1.55 -0.24 0.00 0.00 0.00 173.10 174.70 3knn h VAL 97 N -2.07 0.00 -1.45 1.40 3.04 -1.89 0.27 116.25 115.55 3knn h VAL 97 Ca -0.55 0.00 0.42 0.00 -1.01 0.00 0.00 66.70 65.56 3knn h VAL 97 Cb 1.32 0.00 -0.06 0.00 -2.01 0.00 0.00 31.29 30.53 3knn h VAL 97 CO 0.53 0.00 1.03 0.11 -1.01 0.00 0.00 177.57 178.24 3knn h LYS 98 N -0.24 0.02 0.00 4.17 1.57 -1.91 -2.11 116.57 118.07 3knn h LYS 98 Ca 0.11 -0.00 -0.22 0.00 -1.87 0.00 0.00 60.65 58.66 3knn h LYS 98 Cb 0.52 -0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.79 3knn h LYS 98 CO -0.73 0.01 -1.21 0.93 -0.57 0.00 0.00 179.45 177.88 3knn h GLU 99 N 0.02 0.00 -3.36 3.15 5.08 -1.26 -3.47 114.58 114.75 3knn h GLU 99 Ca 0.70 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 58.73 3knn h GLU 99 Cb 2.75 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 31.94 3knn h GLU 99 CO -0.04 0.75 1.20 -0.89 -1.00 0.00 0.00 179.01 179.03 3knn n ILE 100 N -3.21 0.00 -1.35 3.13 5.41 -0.80 -4.81 119.36 117.74 3knn n ILE 100 Ca -0.06 -0.03 -0.37 0.00 1.00 0.00 0.00 62.75 63.29 3knn n ILE 100 Cb 0.95 -0.31 0.05 0.00 -0.71 0.00 0.00 39.64 39.63 3knn n ILE 100 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 3knn n PRO 101 N 5.53 0.39 -3.38 0.38 -0.02 -1.26 -4.98 135.00 131.66 3knn n PRO 101 Ca 0.44 0.16 -0.45 0.00 -2.02 0.00 0.00 63.50 61.64 3knn n PRO 101 Cb 0.03 -1.75 -0.05 0.00 -0.02 0.00 0.00 33.50 31.70 3knn n PRO 101 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 3knn s ARG 102 N -2.43 3.01 -0.23 -0.52 3.00 -1.26 -4.86 118.95 115.66 3knn s ARG 102 Ca 0.66 -1.92 -0.28 0.00 0.00 0.00 0.00 55.73 54.19 3knn s ARG 102 Cb -0.39 -4.24 -0.04 0.00 0.00 0.00 0.00 34.95 30.28 3knn s ARG 102 CO 0.57 -1.29 2.01 0.14 0.00 0.00 0.00 175.30 176.72 3knn s VAL 103 N 1.17 3.22 -0.70 3.52 -7.23 -1.26 -3.88 120.40 115.25 3knn s VAL 103 Ca 0.07 0.24 -0.06 0.00 -1.81 0.00 0.00 61.98 60.42 3knn s VAL 103 Cb -0.25 -3.28 0.01 0.00 0.56 0.00 0.00 36.38 33.43 3knn s VAL 103 CO -0.01 -0.16 0.65 -1.14 -0.31 0.00 0.00 175.10 174.14 3knn n ARG 104 N 8.43 -1.59 -2.44 4.82 3.00 -1.26 -0.25 116.66 127.37 3knn n ARG 104 Ca 0.26 1.36 -0.13 0.00 -0.00 0.00 0.00 57.85 59.33 3knn n ARG 104 Cb 0.45 -4.38 -0.02 0.00 0.00 0.00 0.00 32.46 28.51 3knn n ARG 104 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 3knn n ARG 105 N -1.68 -0.93 0.00 -0.14 5.12 -1.25 0.16 116.66 117.94 3knn n ARG 105 Ca -0.09 0.04 0.00 0.00 -1.93 0.00 0.00 57.85 55.88 3knn n ARG 105 Cb 0.57 -1.51 0.00 0.00 -1.16 0.00 0.00 32.46 30.36 3knn n ARG 105 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3knn n GLY 106 N -0.67 3.26 0.23 -0.13 0.00 -1.02 -4.88 105.19 101.98 3knn n GLY 106 Ca 0.04 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.21 3knn n GLY 106 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3knn h LEU 107 N 0.00 0.00 0.00 0.99 3.38 0.15 -3.46 115.31 116.37 3knn h LEU 107 Ca 0.00 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.73 3knn h LEU 107 Cb 0.00 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.76 3knn h LEU 107 CO 0.00 0.00 -0.05 0.61 0.09 0.00 0.00 178.44 179.09 3knn n GLY 108 N 0.34 2.09 3.00 0.83 0.00 0.66 -4.98 105.19 107.14 3knn n GLY 108 Ca 0.02 -2.18 -0.18 0.00 0.00 0.00 0.00 46.02 43.67 3knn n GLY 108 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3knn s ILE 109 N -0.80 0.63 -0.19 -0.61 2.07 -0.31 -4.66 121.20 117.33 3knn s ILE 109 Ca 0.27 -0.33 -0.00 0.00 -1.41 0.00 0.00 60.65 59.17 3knn s ILE 109 Cb -0.02 -0.53 0.04 0.00 0.13 0.00 0.00 42.46 42.08 3knn s ILE 109 CO 0.17 0.18 -0.06 0.00 -1.91 0.00 0.00 174.94 173.32 3knn s ALA 110 N -0.14 1.68 0.52 1.50 0.00 -1.26 0.78 121.76 124.84 3knn s ALA 110 Ca 0.02 -1.01 -0.03 0.00 0.00 0.00 0.00 51.96 50.95 3knn s ALA 110 Cb -0.04 -1.21 0.00 0.00 0.00 0.00 0.00 23.12 21.87 3knn s ALA 110 CO -0.00 -0.86 0.79 0.42 0.00 0.00 0.00 175.76 176.11 3knn s ILE 111 N 1.54 3.84 -0.29 0.00 1.01 0.32 -0.62 121.20 126.99 3knn s ILE 111 Ca -0.01 -0.23 -0.17 0.00 0.00 0.00 0.00 60.65 60.24 3knn s ILE 111 Cb -0.16 -3.47 0.18 0.00 0.01 0.00 0.00 42.46 39.02 3knn s ILE 111 CO -0.08 -0.41 1.16 -1.48 0.00 0.00 0.00 174.94 174.13 3knn s LEU 112 N -4.78 -0.23 0.21 2.97 0.05 -0.69 -2.64 118.68 113.57 3knn s LEU 112 Ca 0.51 0.37 -0.30 0.00 0.05 0.00 0.00 54.13 54.76 3knn s LEU 112 Cb -0.10 1.34 -0.09 0.00 -2.05 0.00 0.00 46.19 45.29 3knn s LEU 112 CO 0.42 -0.06 1.35 -0.55 -0.55 0.00 0.00 176.35 176.95 3knn s SER 113 N 1.07 6.83 0.12 1.48 0.15 -0.89 -2.45 113.70 120.01 3knn s SER 113 Ca -0.07 2.48 0.02 0.00 0.70 0.00 0.00 55.95 59.07 3knn s SER 113 Cb -0.03 -2.61 -0.04 0.00 -1.71 0.00 0.00 66.02 61.62 3knn s SER 113 CO -0.12 -0.57 -0.04 0.42 1.20 0.00 0.00 173.24 174.13 3knn s THR 114 N 0.06 0.66 -0.64 6.45 -4.23 0.09 -0.97 115.64 117.07 3knn s THR 114 Ca 0.57 -1.95 0.00 0.00 -1.18 0.00 0.00 61.69 59.14 3knn s THR 114 Cb -0.38 -1.83 0.00 0.00 1.34 0.00 0.00 72.50 71.63 3knn s THR 114 CO 0.40 -0.73 0.84 -1.54 -0.54 0.00 0.00 174.62 173.04 3knn n SER 115 N -0.11 0.01 -1.83 3.99 3.41 -1.26 0.55 113.62 118.39 3knn n SER 115 Ca -0.10 0.33 -0.05 0.00 -0.26 0.00 0.00 58.87 58.79 3knn n SER 115 Cb 0.62 -0.33 0.07 0.00 -0.26 0.00 0.00 64.21 64.30 3knn n SER 115 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3knn n LYS 116 N -1.34 1.88 0.00 4.33 5.02 -1.26 -5.12 118.16 121.66 3knn n LYS 116 Ca -0.00 -3.34 0.00 0.00 -2.02 0.00 0.00 58.31 52.95 3knn n LYS 116 Cb 0.18 -1.46 0.00 0.00 -0.02 0.00 0.00 35.03 33.72 3knn n LYS 116 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3knn n GLY 117 N -0.51 0.49 3.52 0.72 0.00 0.19 -4.84 105.19 104.75 3knn n GLY 117 Ca 0.20 -1.90 -0.42 0.00 0.00 0.00 0.00 46.02 43.90 3knn n GLY 117 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knn s VAL 118 N -1.84 4.03 0.56 1.61 1.01 -1.26 -0.73 120.40 123.78 3knn s VAL 118 Ca 0.00 -0.39 0.07 0.00 0.00 0.00 0.00 61.98 61.66 3knn s VAL 118 Cb 0.00 -4.90 0.06 0.00 0.00 0.00 0.00 36.38 31.53 3knn s VAL 118 CO 0.00 -1.76 0.54 -0.76 0.00 0.00 0.00 175.10 173.12 3knn s LEU 119 N 4.76 2.83 0.40 3.92 1.43 -1.03 -4.88 118.68 126.12 3knn s LEU 119 Ca 0.36 -1.11 0.08 0.00 -1.03 0.00 0.00 54.13 52.42 3knn s LEU 119 Cb -0.07 -1.34 -0.02 0.00 0.03 0.00 0.00 46.19 44.80 3knn s LEU 119 CO 0.03 -1.19 0.38 0.42 0.23 0.00 0.00 176.35 176.21 3knn s THR 120 N -2.74 2.94 0.18 5.49 -4.23 -1.26 -1.71 115.64 114.31 3knn s THR 120 Ca 0.44 -1.31 -0.26 0.00 -1.18 0.00 0.00 61.69 59.38 3knn s THR 120 Cb -0.03 -3.05 0.05 0.00 1.34 0.00 0.00 72.50 70.80 3knn s THR 120 CO 0.27 -0.05 1.55 -2.24 -0.54 0.00 0.00 174.62 173.62 3knn h ASP 121 N 1.04 -1.81 0.37 3.99 2.03 -1.20 -0.34 116.42 120.49 3knn h ASP 121 Ca -0.42 0.31 -0.01 0.00 -0.73 0.00 0.00 57.03 56.17 3knn h ASP 121 Cb 1.26 0.84 -0.00 0.00 -0.83 0.00 0.00 39.33 40.60 3knn h ASP 121 CO 0.56 -0.27 -0.21 0.03 -1.03 0.00 0.00 179.24 178.32 3knn h ARG 122 N -0.05 -0.53 -0.08 4.15 3.08 -1.93 -1.43 114.38 117.59 3knn h ARG 122 Ca 0.22 0.04 0.03 0.00 0.07 0.00 0.00 59.98 60.34 3knn h ARG 122 Cb 0.51 0.12 -0.04 0.00 0.08 0.00 0.00 29.97 30.64 3knn h ARG 122 CO -0.91 -0.35 -0.14 0.93 -1.07 0.00 0.00 179.97 178.43 3knn h GLU 123 N -0.55 -0.19 0.34 0.04 5.08 -1.81 0.79 114.58 118.28 3knn h GLU 123 Ca -0.04 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 3knn h GLU 123 Cb 0.45 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.71 3knn h GLU 123 CO 0.05 -0.12 -0.42 0.00 -1.00 0.00 0.00 179.01 177.52 3knn h ALA 124 N 0.83 -0.87 -0.47 3.43 0.00 -1.05 2.05 119.26 123.19 3knn h ALA 124 Ca 0.08 -0.13 0.08 0.00 0.00 0.00 0.00 54.91 54.93 3knn h ALA 124 Cb 0.30 0.62 -0.06 0.00 0.00 0.00 0.00 17.79 18.65 3knn h ALA 124 CO -0.20 -1.03 0.09 -0.09 0.00 0.00 0.00 179.25 178.02 3knn h ARG 125 N -0.80 0.22 0.00 0.00 2.43 -1.08 1.24 114.38 116.39 3knn h ARG 125 Ca -0.02 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 3knn h ARG 125 Cb 0.73 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.23 3knn h ARG 125 CO -0.11 0.14 0.00 1.17 -1.51 0.00 0.00 179.97 179.67 3knn n LYS 126 N -5.11 0.16 -0.00 0.20 4.81 0.27 -0.84 118.16 117.65 3knn n LYS 126 Ca 0.05 0.18 0.05 0.00 -0.87 0.00 0.00 58.31 57.71 3knn n LYS 126 Cb 0.22 -1.50 -0.06 0.00 0.02 0.00 0.00 35.03 33.71 3knn n LYS 126 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3knn n LEU 127 N -1.33 0.46 -0.38 3.14 -0.00 0.68 -4.98 117.00 114.59 3knn n LEU 127 Ca 0.06 -0.46 -0.04 0.00 -0.00 0.00 0.00 56.01 55.57 3knn n LEU 127 Cb 0.12 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.53 3knn n LEU 127 CO 0.11 0.11 -0.04 0.61 -0.00 0.00 0.00 177.39 178.18 3knn n GLY 128 N 1.30 0.43 0.98 -3.96 0.00 0.37 -5.02 105.19 99.28 3knn n GLY 128 Ca 0.02 -0.80 -0.08 0.00 0.00 0.00 0.00 46.02 45.16 3knn n GLY 128 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3knn n VAL 129 N -3.48 0.00 -3.41 1.61 0.24 -0.85 -4.85 118.33 107.58 3knn n VAL 129 Ca -0.04 -0.68 0.00 0.00 -2.04 0.00 0.00 64.34 61.58 3knn n VAL 129 Cb 0.35 0.22 0.00 0.00 -1.47 0.00 0.00 33.84 32.93 3knn n VAL 129 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3knn n GLY 130 N 1.91 2.97 0.00 7.63 0.00 -1.26 -3.90 105.19 112.54 3knn n GLY 130 Ca -0.03 -1.30 0.00 0.00 0.00 0.00 0.00 46.02 44.70 3knn n GLY 130 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knn n GLY 131 N 0.00 -0.62 3.56 -0.02 0.00 -0.88 -4.05 105.19 103.19 3knn n GLY 131 Ca 0.00 -0.59 -0.43 0.00 0.00 0.00 0.00 46.02 45.00 3knn n GLY 131 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3knn s GLU 132 N -1.12 3.49 -0.74 1.61 2.12 -0.14 -0.88 118.70 123.04 3knn s GLU 132 Ca 0.00 0.13 -0.21 0.00 0.36 0.00 0.00 54.97 55.25 3knn s GLU 132 Cb 0.00 -4.00 -0.19 0.00 0.26 0.00 0.00 34.13 30.20 3knn s GLU 132 CO 0.00 -1.52 1.80 -0.11 -0.54 0.00 0.00 175.26 174.89 3knn n LEU 133 N 7.90 0.52 -0.07 2.70 0.00 -0.70 -2.09 117.00 125.26 3knn n LEU 133 Ca 0.07 -2.13 -0.11 0.00 0.00 0.00 0.00 56.01 53.84 3knn n LEU 133 Cb 0.48 -1.35 -0.05 0.00 0.00 0.00 0.00 43.42 42.50 3knn n LEU 133 CO 0.68 -3.05 0.58 0.40 0.00 0.00 0.00 177.39 176.00 3knn h ILE 134 N 6.58 0.13 0.00 1.96 1.08 -1.84 -1.84 117.51 123.58 3knn h ILE 134 Ca 0.02 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.49 3knn h ILE 134 Cb 0.96 0.13 0.00 0.00 -3.07 0.00 0.00 36.82 34.84 3knn h ILE 134 CO 1.07 0.00 0.00 0.00 -0.69 0.00 0.00 178.15 178.53 3knn s GLU 136 N -2.00 2.14 -0.04 0.00 -1.05 -1.22 0.12 118.70 116.64 3knn s GLU 136 Ca 0.00 -1.36 -0.17 0.00 -0.15 0.00 0.00 54.97 53.30 3knn s GLU 136 Cb 0.00 -2.14 0.03 0.00 -0.44 0.00 0.00 34.13 31.58 3knn s GLU 136 CO 0.00 0.40 0.36 0.08 0.95 0.00 0.00 175.26 177.05 3knn s VAL 137 N -2.01 0.04 0.00 1.83 1.01 0.23 -1.57 120.40 119.94 3knn s VAL 137 Ca 0.28 -0.36 0.00 0.00 0.00 0.00 0.00 61.98 61.90 3knn s VAL 137 Cb -0.08 -0.65 0.00 0.00 0.00 0.00 0.00 36.38 35.66 3knn s VAL 137 CO 0.17 -0.20 0.00 -2.67 0.00 0.00 0.00 175.10 172.40