#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1btu s VAL 17 N 0.00 4.80 -0.78 3.34 1.01 -0.40 -4.11 120.40 124.25 1btu s VAL 17 Ca 0.00 1.39 0.00 0.00 0.00 0.00 0.00 61.98 63.37 1btu s VAL 17 Cb 0.00 -4.00 0.00 0.00 0.00 0.00 0.00 36.38 32.38 1btu s VAL 17 CO 0.00 0.42 0.00 0.61 0.00 0.00 0.00 175.10 176.13 1btu n GLY 18 N 2.29 0.50 3.98 4.51 0.00 -1.24 -2.05 105.19 113.17 1btu n GLY 18 Ca -0.06 -0.60 -0.25 0.00 0.00 0.00 0.00 46.02 45.11 1btu n GLY 18 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1btu s GLY 19 N -2.77 1.76 0.13 -0.02 0.00 -1.26 -4.82 107.32 100.35 1btu s GLY 19 Ca 0.00 -1.58 0.07 0.00 0.00 0.00 0.00 44.72 43.21 1btu s GLY 19 CO 0.00 -0.99 -0.15 -0.51 0.00 0.00 0.00 173.10 171.44 1btu s THR 20 N -3.27 1.44 0.03 0.90 -4.23 0.03 -4.91 115.64 105.63 1btu s THR 20 Ca 0.67 -1.72 -0.30 0.00 -1.18 0.00 0.00 61.69 59.16 1btu s THR 20 Cb -0.05 -1.57 -0.06 0.00 1.34 0.00 0.00 72.50 72.16 1btu s THR 20 CO 0.46 -0.36 1.46 -0.70 -0.54 0.00 0.00 174.62 174.94 1btu s GLU 21 N -2.58 4.27 0.37 3.99 2.12 -1.26 -0.56 118.70 125.05 1btu s GLU 21 Ca 0.09 2.06 -0.27 0.00 0.36 0.00 0.00 54.97 57.21 1btu s GLU 21 Cb -0.06 -3.55 -0.09 0.00 0.26 0.00 0.00 34.13 30.69 1btu s GLU 21 CO 0.04 -0.60 1.24 0.00 -0.54 0.00 0.00 175.26 175.40 1btu s ALA 22 N 2.33 3.29 0.55 6.30 0.00 -0.51 -4.86 121.76 128.86 1btu s ALA 22 Ca 0.66 1.11 -0.21 0.00 0.00 0.00 0.00 51.96 53.53 1btu s ALA 22 Cb -0.34 -3.43 -0.05 0.00 0.00 0.00 0.00 23.12 19.30 1btu s ALA 22 CO 0.28 -0.61 1.28 -0.65 0.00 0.00 0.00 175.76 176.05 1btu s GLN 23 N -2.08 3.17 0.56 0.00 -0.21 -1.26 -4.89 119.66 114.95 1btu s GLN 23 Ca 0.54 2.03 0.28 0.00 0.02 0.00 0.00 55.36 58.23 1btu s GLN 23 Cb -0.35 -2.17 1.47 0.00 1.00 0.00 0.00 33.01 32.96 1btu s GLN 23 CO 0.45 -1.10 1.95 -0.09 -2.12 0.00 0.00 175.29 174.38 1btu h ARG 24 N 1.36 0.00 0.00 2.91 2.43 -1.98 -2.24 114.38 116.87 1btu h ARG 24 Ca -0.50 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.66 1btu h ARG 24 Cb 1.29 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.83 1btu h ARG 24 CO 0.57 0.00 -0.19 0.27 -1.51 0.00 0.00 179.97 179.11 1btu n ASN 25 N -4.04 1.93 -0.02 -3.80 0.23 -1.26 -4.69 115.26 103.60 1btu n ASN 25 Ca 0.10 -3.11 -0.13 0.00 -0.53 0.00 0.00 54.58 50.91 1btu n ASN 25 Cb 0.68 -0.42 -0.01 0.00 -2.08 0.00 0.00 39.78 37.94 1btu n ASN 25 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1btu h SER 26 N 0.24 0.80 -2.13 0.53 0.02 -1.73 -3.40 113.55 107.87 1btu h SER 26 Ca -0.01 -0.47 -0.56 0.00 -0.84 0.00 0.00 61.79 59.91 1btu h SER 26 Cb 1.07 -0.23 -0.41 0.00 0.14 0.00 0.00 62.40 62.97 1btu h SER 26 CO 0.00 1.24 -0.86 0.79 -1.14 0.00 0.00 176.83 176.86 1btu n TRP 27 N -3.94 2.09 0.66 3.45 7.02 -1.26 -4.95 117.44 120.51 1btu n TRP 27 Ca -0.05 -3.90 0.08 0.00 -1.02 0.00 0.00 57.50 52.60 1btu n TRP 27 Cb 0.67 -0.46 0.37 0.00 -2.42 0.00 0.00 31.31 29.47 1btu n TRP 27 CO 0.00 0.00 0.00 -0.35 -2.02 0.00 0.00 177.69 175.32 1btu n PRO 28 N 0.50 0.12 0.00 -0.99 -0.04 -1.26 -1.85 135.00 131.47 1btu n PRO 28 Ca 0.27 0.18 0.12 0.00 -0.04 0.00 0.00 63.50 64.04 1btu n PRO 28 Cb 0.49 -1.50 0.33 0.00 -0.04 0.00 0.00 33.50 32.78 1btu n PRO 28 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1btu n SER 29 N -1.39 0.55 -4.75 3.54 3.41 -1.23 -2.09 113.62 111.68 1btu n SER 29 Ca 0.06 -0.33 -0.41 0.00 -0.26 0.00 0.00 58.87 57.93 1btu n SER 29 Cb 0.15 0.14 -0.03 0.00 -0.26 0.00 0.00 64.21 64.22 1btu n SER 29 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1btu s GLN 30 N -2.87 4.38 0.25 4.33 2.00 -0.77 -0.60 119.66 126.37 1btu s GLN 30 Ca 0.15 2.12 0.06 0.00 -2.00 0.00 0.00 55.36 55.69 1btu s GLN 30 Cb 0.18 -3.15 -0.05 0.00 0.80 0.00 0.00 33.01 30.79 1btu s GLN 30 CO 0.64 -0.23 -0.06 0.96 -0.50 0.00 0.00 175.29 176.09 1btu s ILE 31 N -0.31 1.49 -0.20 -2.34 -5.25 -0.81 -4.54 121.20 109.25 1btu s ILE 31 Ca 0.54 -2.11 -0.05 0.00 -0.99 0.00 0.00 60.65 58.04 1btu s ILE 31 Cb -0.38 -2.33 -0.02 0.00 2.95 0.00 0.00 42.46 42.68 1btu s ILE 31 CO 0.43 -0.38 -0.01 -0.55 -1.79 0.00 0.00 174.94 172.65 1btu s SER 32 N -3.38 4.77 -0.23 4.36 0.15 -0.81 -2.73 113.70 115.83 1btu s SER 32 Ca 0.27 -0.22 -0.12 0.00 0.70 0.00 0.00 55.95 56.58 1btu s SER 32 Cb 0.03 -1.81 -0.05 0.00 -1.71 0.00 0.00 66.02 62.48 1btu s SER 32 CO 0.10 0.06 0.22 -0.22 1.20 0.00 0.00 173.24 174.59 1btu s LEU 33 N 1.04 4.12 0.12 3.45 2.96 0.61 -1.49 118.68 129.49 1btu s LEU 33 Ca 0.02 0.20 0.06 0.00 -0.22 0.00 0.00 54.13 54.18 1btu s LEU 33 Cb -0.14 -2.20 -0.04 0.00 0.50 0.00 0.00 46.19 44.31 1btu s LEU 33 CO 0.01 0.02 -0.14 -1.10 -1.32 0.00 0.00 176.35 173.83 1btu s GLN 34 N 1.17 1.01 0.18 1.98 -0.21 -0.38 -0.74 119.66 122.66 1btu s GLN 34 Ca 0.10 -1.21 0.11 0.00 0.02 0.00 0.00 55.36 54.38 1btu s GLN 34 Cb -0.14 -0.90 -0.04 0.00 1.00 0.00 0.00 33.01 32.93 1btu s GLN 34 CO 0.06 0.17 -0.24 1.52 -2.12 0.00 0.00 175.29 174.68 1btu s TYR 35 N -2.06 2.25 0.14 0.91 1.13 -0.10 -1.12 117.35 118.49 1btu s TYR 35 Ca 0.08 -0.37 -0.30 0.00 -1.41 0.00 0.00 57.07 55.06 1btu s TYR 35 Cb -0.05 -1.13 -0.08 0.00 -1.10 0.00 0.00 41.96 39.60 1btu s TYR 35 CO 0.03 0.46 1.27 0.50 -2.51 0.00 0.00 175.55 175.30 1btu s ARG 36 N -2.58 4.41 -0.46 -3.49 3.52 -0.36 -1.01 118.95 118.98 1btu s ARG 36 Ca 0.19 1.94 0.02 0.00 -0.13 0.00 0.00 55.73 57.75 1btu s ARG 36 Cb -0.08 -3.26 0.14 0.00 -1.56 0.00 0.00 34.95 30.19 1btu s ARG 36 CO 0.09 -0.26 0.27 0.45 -0.81 0.00 0.00 175.30 175.05 1btu s SER 36 N 0.67 3.49 1.91 -2.12 0.15 0.12 -4.78 113.70 113.13 1btu s SER 36 Ca 0.58 -2.78 0.00 0.00 0.70 0.00 0.00 55.95 54.45 1btu s SER 36 Cb -0.34 -1.00 0.00 0.00 -1.71 0.00 0.00 66.02 62.97 1btu s SER 36 CO 0.33 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 175.14 1btu n GLY 36 N 3.33 1.52 0.01 9.45 0.00 -1.26 -1.22 105.19 117.01 1btu n GLY 36 Ca 0.12 0.40 0.12 0.00 0.00 0.00 0.00 46.02 46.66 1btu n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1btu n SER 36 N 11.43 0.64 -4.73 1.61 3.41 -1.26 -4.95 113.62 119.78 1btu n SER 36 Ca 0.00 -0.45 -0.30 0.00 -0.26 0.00 0.00 58.87 57.85 1btu n SER 36 Cb 0.00 0.44 -0.04 0.00 -0.26 0.00 0.00 64.21 64.34 1btu n SER 36 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1btu n SER 37 N -1.48 3.17 -4.32 4.04 3.41 -0.36 -5.16 113.62 112.92 1btu n SER 37 Ca 0.05 -3.10 -0.30 0.00 -0.26 0.00 0.00 58.87 55.26 1btu n SER 37 Cb 0.33 0.21 -0.15 0.00 -0.26 0.00 0.00 64.21 64.34 1btu n SER 37 CO 0.00 0.00 0.00 0.26 -0.16 0.00 0.00 175.04 175.14 1btu s TRP 38 N -2.79 2.30 -0.05 7.33 0.52 -1.26 0.13 118.94 125.12 1btu s TRP 38 Ca 0.11 -0.42 0.05 0.00 0.02 0.00 0.00 56.10 55.86 1btu s TRP 38 Cb -0.01 -1.43 -0.01 0.00 -1.15 0.00 0.00 33.47 30.88 1btu s TRP 38 CO 0.07 0.04 -0.21 0.00 0.02 0.00 0.00 176.95 176.87 1btu s ALA 39 N -0.70 1.81 0.23 0.98 0.00 -0.18 -4.89 121.76 119.01 1btu s ALA 39 Ca 0.11 -0.84 -0.30 0.00 0.00 0.00 0.00 51.96 50.93 1btu s ALA 39 Cb -0.10 -0.60 -0.10 0.00 0.00 0.00 0.00 23.12 22.33 1btu s ALA 39 CO 0.00 0.32 1.43 -1.58 0.00 0.00 0.00 175.76 175.94 1btu s HIS 40 N 0.01 3.06 0.00 0.00 2.46 -1.26 -0.93 115.29 118.63 1btu s HIS 40 Ca -0.05 1.02 0.00 0.00 0.47 0.00 0.00 55.06 56.50 1btu s HIS 40 Cb -0.13 -3.79 0.00 0.00 -0.13 0.00 0.00 32.58 28.53 1btu s HIS 40 CO 0.03 -2.60 0.00 -2.37 -2.47 0.00 0.00 174.74 167.33 1btu n THR 41 N 2.53 0.00 -3.80 0.89 5.66 0.08 -4.92 114.28 114.72 1btu n THR 41 Ca 0.07 0.00 -0.08 0.00 -3.05 0.00 0.00 64.05 60.99 1btu n THR 41 Cb 0.40 -0.59 -0.02 0.00 -1.55 0.00 0.00 70.33 68.57 1btu n THR 41 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1btu n GLY 43 N -0.43 2.03 3.88 0.00 0.00 0.16 -0.28 105.19 110.55 1btu n GLY 43 Ca -0.06 -2.19 -0.01 0.00 0.00 0.00 0.00 46.02 43.76 1btu n GLY 43 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1btu s GLY 44 N -3.44 -0.02 -0.12 -0.02 0.00 -1.10 -3.49 107.32 99.13 1btu s GLY 44 Ca 0.33 -0.11 0.01 0.00 0.00 0.00 0.00 44.72 44.94 1btu s GLY 44 CO 0.21 2.88 -0.13 -1.59 0.00 0.00 0.00 173.10 174.47 1btu s THR 45 N -2.24 1.38 -0.09 0.90 2.01 -0.04 -1.92 115.64 115.64 1btu s THR 45 Ca 0.22 -0.54 -0.30 0.00 0.31 0.00 0.00 61.69 61.39 1btu s THR 45 Cb -0.01 -1.31 -0.04 0.00 0.01 0.00 0.00 72.50 71.15 1btu s THR 45 CO 0.03 0.42 1.53 -0.22 -0.69 0.00 0.00 174.62 175.69 1btu s LEU 46 N 1.32 4.28 -0.00 4.42 2.96 0.23 -0.91 118.68 130.98 1btu s LEU 46 Ca -0.00 2.06 0.02 0.00 -0.22 0.00 0.00 54.13 56.00 1btu s LEU 46 Cb -0.14 -3.53 -0.03 0.00 0.50 0.00 0.00 46.19 42.99 1btu s LEU 46 CO -0.06 -0.87 0.08 2.30 -1.32 0.00 0.00 176.35 176.48 1btu n ILE 47 N 5.44 0.00 -4.16 6.68 -5.35 -0.29 -0.20 119.36 121.48 1btu n ILE 47 Ca 0.16 -0.27 -0.10 0.00 -0.27 0.00 0.00 62.75 62.27 1btu n ILE 47 Cb 0.43 0.76 -0.10 0.00 -1.74 0.00 0.00 39.64 38.99 1btu n ILE 47 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 1btu s ARG 48 N -1.64 0.95 0.43 6.28 1.81 -1.00 -4.74 118.95 121.04 1btu s ARG 48 Ca 0.00 -1.46 0.30 0.00 -1.72 0.00 0.00 55.73 52.85 1btu s ARG 48 Cb 0.02 0.21 1.47 0.00 -0.45 0.00 0.00 34.95 36.20 1btu s ARG 48 CO 0.10 -0.26 1.90 1.96 -0.68 0.00 0.00 175.30 178.32 1btu h GLN 49 N 2.84 0.00 0.00 3.54 4.20 -1.96 -2.62 115.11 121.11 1btu h GLN 49 Ca -0.35 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.35 1btu h GLN 49 Cb 1.20 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.96 1btu h GLN 49 CO 0.59 0.00 -0.26 0.27 -0.67 0.00 0.00 178.83 178.75 1btu n ASN 50 N -2.60 1.72 -3.87 1.46 6.94 -1.26 -1.06 115.26 116.59 1btu n ASN 50 Ca -0.01 -3.02 -0.15 0.00 -0.02 0.00 0.00 54.58 51.39 1btu n ASN 50 Cb 0.14 -0.40 -0.15 0.00 -2.36 0.00 0.00 39.78 37.00 1btu n ASN 50 CO 0.00 0.00 0.00 0.26 -1.03 0.00 0.00 177.26 176.49 1btu s TRP 51 N -2.28 0.22 -0.06 -2.53 0.52 -0.99 -0.62 118.94 113.20 1btu s TRP 51 Ca 0.28 -0.01 0.05 0.00 0.02 0.00 0.00 56.10 56.44 1btu s TRP 51 Cb 0.26 -0.22 -0.02 0.00 -1.15 0.00 0.00 33.47 32.34 1btu s TRP 51 CO -0.01 -0.05 -0.21 0.08 0.02 0.00 0.00 176.95 176.78 1btu s VAL 52 N 0.37 2.41 -0.21 4.03 1.01 -0.15 -1.14 120.40 126.73 1btu s VAL 52 Ca -0.03 -0.95 -0.16 0.00 0.00 0.00 0.00 61.98 60.84 1btu s VAL 52 Cb -0.06 -1.90 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1btu s VAL 52 CO -0.01 0.57 0.40 -0.32 0.00 0.00 0.00 175.10 175.74 1btu s MET 53 N -0.32 4.16 0.07 2.72 1.75 -0.09 -0.52 119.30 127.08 1btu s MET 53 Ca 0.01 0.19 0.01 0.00 -1.25 0.00 0.00 55.69 54.66 1btu s MET 53 Cb -0.13 -3.54 -0.00 0.00 2.84 0.00 0.00 34.83 34.00 1btu s MET 53 CO 0.02 -0.05 0.07 -2.37 -0.65 0.00 0.00 175.02 172.04 1btu n THR 54 N 4.38 0.00 -3.23 10.11 5.66 -0.28 -0.86 114.28 130.06 1btu n THR 54 Ca -0.08 -0.49 -0.37 0.00 -3.05 0.00 0.00 64.05 60.06 1btu n THR 54 Cb 0.51 0.25 -0.06 0.00 -1.55 0.00 0.00 70.33 69.48 1btu n THR 54 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1btu s ALA 55 N -2.20 3.53 0.26 1.79 0.00 -1.26 -1.45 121.76 122.43 1btu s ALA 55 Ca 0.08 0.05 -0.03 0.00 0.00 0.00 0.00 51.96 52.06 1btu s ALA 55 Cb 0.00 -2.67 0.44 0.00 0.00 0.00 0.00 23.12 20.89 1btu s ALA 55 CO 0.06 0.39 1.82 0.00 0.00 0.00 0.00 175.76 178.02 1btu h ALA 56 N 3.99 1.27 0.00 0.00 0.00 -1.67 -2.24 119.26 120.61 1btu h ALA 56 Ca -0.49 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.45 1btu h ALA 56 Cb 1.20 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1btu h ALA 56 CO 0.65 0.13 0.00 1.12 0.00 0.00 0.00 179.25 181.15 1btu h HIS 57 N 0.84 0.00 0.00 0.00 2.07 -1.92 -0.57 115.15 115.57 1btu h HIS 57 Ca 0.43 0.00 -0.00 0.00 -2.85 0.00 0.00 60.37 57.94 1btu h HIS 57 Cb 0.40 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 30.38 1btu h HIS 57 CO -0.05 0.00 -0.00 0.00 -3.07 0.00 0.00 177.93 174.81 1btu n VAL 59 N -3.10 1.84 -0.11 0.00 0.24 -0.23 -4.67 118.33 112.30 1btu n VAL 59 Ca 0.01 -2.68 -0.07 0.00 -2.04 0.00 0.00 64.34 59.56 1btu n VAL 59 Cb 0.33 -0.09 0.11 0.00 -1.47 0.00 0.00 33.84 32.71 1btu n VAL 59 CO 0.00 0.00 0.00 0.44 -2.14 0.00 0.00 176.83 175.13 1btu h ASP 60 N 0.72 0.82 -3.73 -1.34 3.32 -1.50 -3.44 116.42 111.26 1btu h ASP 60 Ca -0.02 -0.25 -0.49 0.00 0.02 0.00 0.00 57.03 56.29 1btu h ASP 60 Cb 1.10 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.41 1btu h ASP 60 CO 0.01 0.94 0.30 -0.13 -1.72 0.00 0.00 179.24 178.64 1btu s ARG 61 N -4.81 4.70 -1.44 3.56 0.52 -1.26 -4.94 118.95 115.27 1btu s ARG 61 Ca -0.10 1.35 -0.11 0.00 -0.52 0.00 0.00 55.73 56.35 1btu s ARG 61 Cb 0.14 -3.13 -0.05 0.00 0.52 0.00 0.00 34.95 32.43 1btu s ARG 61 CO 0.83 0.46 2.59 0.39 0.02 0.00 0.00 175.30 179.59 1btu n GLU 62 N 1.22 3.13 -2.90 3.54 -0.58 -1.26 -4.91 120.64 118.87 1btu n GLU 62 Ca -0.02 -2.18 -0.19 0.00 -0.42 0.00 0.00 57.16 54.35 1btu n GLU 62 Cb 0.48 -2.89 0.02 0.00 -0.57 0.00 0.00 31.44 28.48 1btu n GLU 62 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1btu s LEU 63 N 0.76 3.54 -0.19 -4.62 1.43 -1.26 -5.09 118.68 113.25 1btu s LEU 63 Ca 0.59 -0.26 -0.20 0.00 -1.03 0.00 0.00 54.13 53.23 1btu s LEU 63 Cb 0.16 -2.74 -0.03 0.00 0.03 0.00 0.00 46.19 43.60 1btu s LEU 63 CO -0.05 -0.87 0.61 -0.89 0.23 0.00 0.00 176.35 175.37 1btu s THR 64 N -2.49 5.04 0.15 5.49 2.01 -1.26 -5.01 115.64 119.57 1btu s THR 64 Ca 0.55 1.15 0.09 0.00 0.31 0.00 0.00 61.69 63.79 1btu s THR 64 Cb -0.10 -3.93 -0.04 0.00 0.01 0.00 0.00 72.50 68.44 1btu s THR 64 CO 0.35 0.14 -0.14 -0.36 -0.69 0.00 0.00 174.62 173.92 1btu s PHE 65 N 1.76 2.59 0.11 4.92 0.08 -1.26 -1.22 117.98 124.95 1btu s PHE 65 Ca 0.28 -0.24 0.03 0.00 0.12 0.00 0.00 56.93 57.12 1btu s PHE 65 Cb -0.16 -1.32 -0.04 0.00 -0.57 0.00 0.00 43.02 40.93 1btu s PHE 65 CO 0.11 0.45 -0.08 -0.98 -0.10 0.00 0.00 175.22 174.62 1btu s ARG 65 N -2.46 0.88 -0.09 0.44 1.70 -0.28 -3.00 118.95 116.14 1btu s ARG 65 Ca 0.21 -1.33 -0.00 0.00 -0.47 0.00 0.00 55.73 54.14 1btu s ARG 65 Cb -0.10 -0.33 -0.03 0.00 -0.57 0.00 0.00 34.95 33.93 1btu s ARG 65 CO 0.13 0.01 -0.07 0.08 -1.08 0.00 0.00 175.30 174.37 1btu s VAL 66 N -3.39 3.65 -0.22 4.99 1.01 -0.01 -1.26 120.40 125.18 1btu s VAL 66 Ca 0.12 -0.48 -0.03 0.00 0.00 0.00 0.00 61.98 61.59 1btu s VAL 66 Cb 0.03 -2.52 0.00 0.00 0.00 0.00 0.00 36.38 33.90 1btu s VAL 66 CO -0.03 0.57 -0.06 -0.69 0.00 0.00 0.00 175.10 174.89 1btu s VAL 67 N -0.46 3.12 0.18 2.92 1.01 -0.55 -1.52 120.40 125.09 1btu s VAL 67 Ca 0.07 -0.66 0.04 0.00 0.00 0.00 0.00 61.98 61.42 1btu s VAL 67 Cb -0.12 -2.44 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 1btu s VAL 67 CO 0.02 0.39 0.29 0.68 0.00 0.00 0.00 175.10 176.48 1btu s VAL 68 N 1.43 5.22 -0.89 2.92 -7.23 -0.60 -1.92 120.40 119.32 1btu s VAL 68 Ca 0.05 -0.82 0.00 0.00 -1.81 0.00 0.00 61.98 59.39 1btu s VAL 68 Cb -0.15 -3.73 0.00 0.00 0.56 0.00 0.00 36.38 33.06 1btu s VAL 68 CO -0.05 -0.17 0.00 0.61 -0.31 0.00 0.00 175.10 175.18 1btu n GLY 69 N -0.80 0.59 3.82 2.32 0.00 -1.25 -1.45 105.19 108.43 1btu n GLY 69 Ca -0.08 -0.56 -0.38 0.00 0.00 0.00 0.00 46.02 45.00 1btu n GLY 69 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1btu s GLU 70 N -3.55 3.92 0.00 1.61 2.56 -1.26 -3.15 118.70 118.83 1btu s GLU 70 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 54.97 55.26 1btu s GLU 70 Cb 0.00 -3.26 0.00 0.00 2.00 0.00 0.00 34.13 32.87 1btu s GLU 70 CO 0.00 0.60 0.00 1.58 -0.56 0.00 0.00 175.26 176.88 1btu n HIS 71 N 2.22 0.00 -4.05 5.30 -0.00 -1.26 -4.91 115.22 112.51 1btu n HIS 71 Ca -0.14 0.00 -0.33 0.00 -0.00 0.00 0.00 57.72 57.25 1btu n HIS 71 Cb 0.53 0.11 -0.15 0.00 -0.00 0.00 0.00 29.99 30.47 1btu n HIS 71 CO 0.00 0.00 0.00 1.21 -0.00 0.00 0.00 176.34 177.55 1btu s ASN 72 N -4.55 3.72 0.40 0.26 3.84 -1.26 -1.12 114.94 116.23 1btu s ASN 72 Ca 0.00 -0.77 0.29 0.00 0.21 0.00 0.00 52.86 52.59 1btu s ASN 72 Cb 0.00 -1.56 1.26 0.00 -0.55 0.00 0.00 41.25 40.40 1btu s ASN 72 CO 0.00 -0.06 1.86 -0.07 -2.79 0.00 0.00 177.10 176.04 1btu h LEU 73 N 7.95 0.00 -2.56 3.21 3.38 -1.54 -3.19 115.31 122.56 1btu h LEU 73 Ca -0.39 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.58 1btu h LEU 73 Cb 1.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.87 1btu h LEU 73 CO 0.60 0.00 0.00 0.59 0.09 0.00 0.00 178.44 179.72 1btu n ASN 74 N -2.60 2.22 -4.06 -0.43 4.13 -1.26 -5.01 115.26 108.25 1btu n ASN 74 Ca 0.01 -1.83 -0.12 0.00 1.68 0.00 0.00 54.58 54.32 1btu n ASN 74 Cb 0.22 -0.09 -0.11 0.00 -1.54 0.00 0.00 39.78 38.26 1btu n ASN 74 CO 0.00 0.00 0.00 -1.10 0.28 0.00 0.00 177.26 176.44 1btu s GLN 75 N -0.88 0.53 -0.04 3.52 -0.21 -1.21 -5.12 119.66 116.26 1btu s GLN 75 Ca 0.10 -0.80 -0.30 0.00 0.02 0.00 0.00 55.36 54.38 1btu s GLN 75 Cb 0.05 -0.22 -0.06 0.00 1.00 0.00 0.00 33.01 33.78 1btu s GLN 75 CO 0.07 0.03 1.62 1.21 -2.12 0.00 0.00 175.29 176.11 1btu s ASN 76 N -1.73 6.68 0.09 5.90 2.47 -1.26 -4.64 114.94 122.44 1btu s ASN 76 Ca -0.08 2.24 0.23 0.00 0.42 0.00 0.00 52.86 55.67 1btu s ASN 76 Cb -0.08 -2.54 0.05 0.00 -1.45 0.00 0.00 41.25 37.23 1btu s ASN 76 CO -0.00 -0.90 1.03 0.59 -3.72 0.00 0.00 177.10 174.09 1btu n ASN 77 N 6.80 0.62 -0.09 -4.21 4.13 -1.26 -4.95 115.26 116.30 1btu n ASN 77 Ca 0.17 -0.03 -0.01 0.00 1.68 0.00 0.00 54.58 56.39 1btu n ASN 77 Cb 0.43 0.73 -0.01 0.00 -1.54 0.00 0.00 39.78 39.39 1btu n ASN 77 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1btu n GLY 78 N 1.31 0.50 0.00 7.41 0.00 -1.26 -4.87 105.19 108.29 1btu n GLY 78 Ca 0.01 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.44 1btu n GLY 78 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1btu n THR 79 N -2.93 0.00 -2.26 2.61 -2.24 -1.26 -5.11 114.28 103.09 1btu n THR 79 Ca -0.01 -0.14 -0.33 0.00 -2.27 0.00 0.00 64.05 61.29 1btu n THR 79 Cb 0.06 1.57 -0.01 0.00 -2.10 0.00 0.00 70.33 69.85 1btu n THR 79 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1btu s GLU 80 N -0.06 3.52 -0.04 -0.78 8.01 -1.19 -4.49 118.70 123.67 1btu s GLU 80 Ca 0.00 1.28 0.03 0.00 0.01 0.00 0.00 54.97 56.29 1btu s GLU 80 Cb 0.00 -2.06 0.01 0.00 -4.31 0.00 0.00 34.13 27.77 1btu s GLU 80 CO 0.00 -0.66 -0.10 -0.65 0.01 0.00 0.00 175.26 173.86 1btu s GLN 81 N -3.70 1.20 -0.14 1.61 -0.21 -0.53 -5.00 119.66 112.90 1btu s GLN 81 Ca 0.65 -0.35 -0.01 0.00 0.02 0.00 0.00 55.36 55.67 1btu s GLN 81 Cb -0.16 -1.08 -0.02 0.00 1.00 0.00 0.00 33.01 32.75 1btu s GLN 81 CO 0.30 0.10 -0.10 0.71 -2.12 0.00 0.00 175.29 174.17 1btu s TYR 82 N 0.33 2.88 -0.08 0.91 1.51 -1.26 -1.56 117.35 120.08 1btu s TYR 82 Ca -0.06 -0.57 -0.06 0.00 -1.01 0.00 0.00 57.07 55.37 1btu s TYR 82 Cb -0.11 -1.89 0.03 0.00 -0.11 0.00 0.00 41.96 39.88 1btu s TYR 82 CO 0.01 -0.18 0.21 0.54 -1.11 0.00 0.00 175.55 175.01 1btu s VAL 83 N 0.43 -0.01 0.73 0.71 0.11 -0.58 -5.02 120.40 116.77 1btu s VAL 83 Ca -0.08 0.05 -0.11 0.00 -2.93 0.00 0.00 61.98 58.91 1btu s VAL 83 Cb -0.15 -0.30 0.03 0.00 -1.53 0.00 0.00 36.38 34.42 1btu s VAL 83 CO 0.04 0.02 1.07 -0.83 -3.33 0.00 0.00 175.10 172.07 1btu s GLY 84 N 0.46 1.66 -0.30 6.54 0.00 -1.26 -0.83 107.32 113.59 1btu s GLY 84 Ca -0.03 0.08 -0.17 0.00 0.00 0.00 0.00 44.72 44.60 1btu s GLY 84 CO -0.02 0.42 0.48 0.14 0.00 0.00 0.00 173.10 174.12 1btu s VAL 85 N -3.03 5.07 -0.11 1.40 1.01 -1.16 -0.98 120.40 122.61 1btu s VAL 85 Ca 0.59 0.60 0.16 0.00 0.00 0.00 0.00 61.98 63.33 1btu s VAL 85 Cb -0.15 -3.85 -0.19 0.00 0.00 0.00 0.00 36.38 32.19 1btu s VAL 85 CO 0.55 -0.01 0.64 1.67 0.00 0.00 0.00 175.10 177.95 1btu n GLN 86 N 5.57 0.64 -3.63 2.72 7.27 0.42 -4.85 117.38 125.51 1btu n GLN 86 Ca -0.05 0.19 -0.15 0.00 0.07 0.00 0.00 57.00 57.05 1btu n GLN 86 Cb 0.50 -1.74 -0.07 0.00 2.41 0.00 0.00 30.24 31.33 1btu n GLN 86 CO 0.00 0.00 0.00 0.21 0.07 0.00 0.00 177.06 177.34 1btu s LYS 87 N -2.79 0.82 -0.13 3.69 2.20 -1.07 -4.98 119.74 117.48 1btu s LYS 87 Ca -0.05 0.51 0.01 0.00 -0.36 0.00 0.00 55.97 56.08 1btu s LYS 87 Cb 0.08 0.39 0.02 0.00 -1.51 0.00 0.00 37.83 36.81 1btu s LYS 87 CO 0.82 -0.18 -0.13 0.42 -0.36 0.00 0.00 175.35 175.92 1btu s ILE 88 N -0.40 1.44 -0.33 5.43 1.01 -1.26 -0.73 121.20 126.35 1btu s ILE 88 Ca -0.05 -0.56 0.02 0.00 0.00 0.00 0.00 60.65 60.05 1btu s ILE 88 Cb -0.03 -1.35 0.09 0.00 0.01 0.00 0.00 42.46 41.18 1btu s ILE 88 CO 0.04 0.43 0.04 -0.69 0.00 0.00 0.00 174.94 174.77 1btu s VAL 89 N 1.39 2.50 0.32 2.92 1.01 0.17 -5.00 120.40 123.71 1btu s VAL 89 Ca 0.02 -2.08 -0.20 0.00 0.00 0.00 0.00 61.98 59.72 1btu s VAL 89 Cb -0.13 -2.72 -0.09 0.00 0.00 0.00 0.00 36.38 33.44 1btu s VAL 89 CO -0.08 -0.47 0.82 -0.69 0.00 0.00 0.00 175.10 174.69 1btu s VAL 90 N 1.01 4.50 0.19 2.92 1.01 -1.26 -1.18 120.40 127.58 1btu s VAL 90 Ca 0.05 1.32 -0.33 0.00 0.00 0.00 0.00 61.98 63.03 1btu s VAL 90 Cb -0.20 -3.74 -0.14 0.00 0.00 0.00 0.00 36.38 32.30 1btu s VAL 90 CO -0.06 -0.06 1.54 1.57 0.00 0.00 0.00 175.10 178.09 1btu n HIS 91 N 0.01 2.29 0.24 5.22 -0.00 -0.80 -4.86 115.22 117.33 1btu n HIS 91 Ca 0.03 0.30 0.13 0.00 0.46 0.00 0.00 57.72 58.64 1btu n HIS 91 Cb 0.52 -2.53 0.68 0.00 -0.12 0.00 0.00 29.99 28.54 1btu n HIS 91 CO 0.00 0.00 0.00 -1.35 0.46 0.00 0.00 176.34 175.45 1btu h PRO 92 N 5.43 0.00 -0.12 1.57 0.11 -1.93 -1.77 132.00 135.29 1btu h PRO 92 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1btu h PRO 92 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 1btu h PRO 92 CO 0.85 0.00 0.00 0.66 -0.21 0.00 0.00 178.00 179.30 1btu n TYR 93 N -2.43 0.13 -2.03 0.65 4.01 -1.26 -4.96 117.16 111.27 1btu n TYR 93 Ca -0.01 -0.07 -0.41 0.00 -0.16 0.00 0.00 57.90 57.26 1btu n TYR 93 Cb 0.09 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.10 1btu n TYR 93 CO 0.00 0.00 0.00 -0.46 -0.46 0.00 0.00 176.86 175.94 1btu s TRP 94 N -1.87 2.94 -0.15 -0.72 -0.11 -0.67 -4.91 118.94 113.45 1btu s TRP 94 Ca 0.33 1.28 -0.03 0.00 1.22 0.00 0.00 56.10 58.90 1btu s TRP 94 Cb 0.21 -3.78 0.05 0.00 -1.50 0.00 0.00 33.47 28.44 1btu s TRP 94 CO 0.31 -2.26 0.04 1.21 -4.62 0.00 0.00 176.95 171.62 1btu s ASN 95 N -0.24 2.34 0.64 5.86 2.47 -1.26 -5.05 114.94 119.70 1btu s ASN 95 Ca 0.52 -0.53 0.42 0.00 0.42 0.00 0.00 52.86 53.68 1btu s ASN 95 Cb -0.42 -0.45 2.15 0.00 -1.45 0.00 0.00 41.25 41.09 1btu s ASN 95 CO 0.53 -0.28 2.27 0.74 -3.72 0.00 0.00 177.10 176.64 1btu h THR 96 N 6.44 0.00 -0.53 -5.21 2.02 -1.98 -0.97 112.91 112.68 1btu h THR 96 Ca -0.16 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 66.88 1btu h THR 96 Cb 1.13 1.13 0.00 0.00 -1.74 0.00 0.00 68.15 68.67 1btu h THR 96 CO 0.30 0.00 0.00 0.47 0.37 0.00 0.00 175.52 176.66 1btu n ASP 97 N -3.08 2.87 -3.09 4.18 8.00 -1.26 -4.43 116.55 119.75 1btu n ASP 97 Ca -0.02 -1.99 -0.19 0.00 0.71 0.00 0.00 54.79 53.29 1btu n ASP 97 Cb 0.13 -0.35 -0.03 0.00 -0.02 0.00 0.00 41.12 40.85 1btu n ASP 97 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1btu n ASP 98 N 1.07 -0.40 -2.31 -2.24 -0.08 -0.37 -5.08 116.55 107.14 1btu n ASP 98 Ca 0.18 -2.92 -0.02 0.00 -1.51 0.00 0.00 54.79 50.53 1btu n ASP 98 Cb 0.46 -0.05 -0.02 0.00 2.34 0.00 0.00 41.12 43.84 1btu n ASP 98 CO 0.00 0.00 0.00 0.55 0.12 0.00 0.00 177.20 177.87 1btu n VAL 99 N 1.18 0.51 0.00 5.18 3.14 -1.25 -4.17 118.33 122.92 1btu n VAL 99 Ca 0.19 -0.23 0.00 0.00 -2.96 0.00 0.00 64.34 61.33 1btu n VAL 99 Cb 0.58 -1.49 0.00 0.00 -1.06 0.00 0.00 33.84 31.87 1btu n VAL 99 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1btu n ALA 99 N 2.70 0.00 0.00 1.55 0.00 -1.26 -4.83 120.51 118.67 1btu n ALA 99 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1btu n ALA 99 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.60 1btu n ALA 99 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1btu n GLY 100 N 0.00 -1.61 2.40 0.00 0.00 -1.26 -4.99 105.19 99.72 1btu n GLY 100 Ca 0.00 -1.78 -0.18 0.00 0.00 0.00 0.00 46.02 44.05 1btu n GLY 100 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1btu n TYR 101 N 0.00 -0.67 -2.90 1.61 4.01 -1.26 -4.68 117.16 113.27 1btu n TYR 101 Ca 0.00 0.00 -0.44 0.00 -0.16 0.00 0.00 57.90 57.30 1btu n TYR 101 Cb 0.00 -3.52 -0.00 0.00 -0.31 0.00 0.00 39.34 35.51 1btu n TYR 101 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 1btu s ASP 102 N -2.32 7.04 -0.07 7.72 2.15 -1.26 -4.41 116.67 125.53 1btu s ASP 102 Ca 0.00 -2.92 -0.21 0.00 0.43 0.00 0.00 52.55 49.85 1btu s ASP 102 Cb 0.00 -2.43 0.05 0.00 -0.30 0.00 0.00 42.92 40.24 1btu s ASP 102 CO 0.00 -0.81 0.49 -0.51 -0.17 0.00 0.00 175.17 174.17 1btu s ILE 103 N 1.95 0.02 0.08 4.11 2.07 -1.26 -3.86 121.20 124.31 1btu s ILE 103 Ca 0.44 -0.20 -0.17 0.00 -1.41 0.00 0.00 60.65 59.31 1btu s ILE 103 Cb -0.02 -0.78 0.03 0.00 0.13 0.00 0.00 42.46 41.83 1btu s ILE 103 CO 0.01 -0.11 0.40 0.00 -1.91 0.00 0.00 174.94 173.33 1btu s ALA 104 N -0.93 -0.95 -0.05 1.50 0.00 -0.53 -1.90 121.76 118.91 1btu s ALA 104 Ca -0.10 0.13 0.06 0.00 0.00 0.00 0.00 51.96 52.06 1btu s ALA 104 Cb -0.03 0.49 -0.02 0.00 0.00 0.00 0.00 23.12 23.57 1btu s ALA 104 CO 0.06 -0.53 -0.24 -0.51 0.00 0.00 0.00 175.76 174.53 1btu s LEU 105 N -2.36 2.14 -0.22 0.00 1.43 -0.33 -1.12 118.68 118.22 1btu s LEU 105 Ca -0.02 -0.47 -0.03 0.00 -1.03 0.00 0.00 54.13 52.58 1btu s LEU 105 Cb 0.00 -1.38 -0.01 0.00 0.03 0.00 0.00 46.19 44.84 1btu s LEU 105 CO -0.07 0.28 -0.05 -0.76 0.23 0.00 0.00 176.35 175.98 1btu s LEU 106 N -0.35 2.85 -0.13 1.79 1.43 0.32 -0.66 118.68 123.94 1btu s LEU 106 Ca 0.02 -0.43 -0.25 0.00 -1.03 0.00 0.00 54.13 52.44 1btu s LEU 106 Cb -0.12 -1.72 -0.02 0.00 0.03 0.00 0.00 46.19 44.36 1btu s LEU 106 CO 0.02 -0.02 0.82 -0.60 0.23 0.00 0.00 176.35 176.79 1btu s ARG 107 N 1.46 4.35 0.40 1.70 3.52 0.09 -0.97 118.95 129.50 1btu s ARG 107 Ca 0.06 1.03 -0.21 0.00 -0.13 0.00 0.00 55.73 56.47 1btu s ARG 107 Cb -0.14 -3.53 -0.11 0.00 -1.56 0.00 0.00 34.95 29.61 1btu s ARG 107 CO -0.04 -0.21 0.92 -0.51 -0.81 0.00 0.00 175.30 174.65 1btu s LEU 108 N 1.73 4.01 0.43 -0.88 1.43 0.21 -0.44 118.68 125.18 1btu s LEU 108 Ca 0.39 1.65 0.23 0.00 -1.03 0.00 0.00 54.13 55.38 1btu s LEU 108 Cb -0.17 -4.40 0.88 0.00 0.03 0.00 0.00 46.19 42.53 1btu s LEU 108 CO 0.15 -0.30 1.81 0.00 0.23 0.00 0.00 176.35 178.25 1btu h ALA 109 N 2.14 1.02 -3.01 4.21 0.00 -1.39 -3.43 119.26 118.81 1btu h ALA 109 Ca -0.49 -0.23 -0.34 0.00 0.00 0.00 0.00 54.91 53.86 1btu h ALA 109 Cb 1.18 -0.04 -0.20 0.00 0.00 0.00 0.00 17.79 18.74 1btu h ALA 109 CO 0.62 0.31 -0.75 -0.65 0.00 0.00 0.00 179.25 178.79 1btu s GLN 110 N -3.65 0.77 0.13 0.00 1.11 -1.26 -5.04 119.66 111.72 1btu s GLN 110 Ca 0.00 -1.02 -0.30 0.00 0.01 0.00 0.00 55.36 54.05 1btu s GLN 110 Cb 0.10 -0.57 -0.06 0.00 -1.01 0.00 0.00 33.01 31.47 1btu s GLN 110 CO 0.64 0.10 0.98 -1.12 0.01 0.00 0.00 175.29 175.91 1btu s SER 111 N -2.07 7.47 0.55 5.90 0.01 -1.26 -4.70 113.70 119.59 1btu s SER 111 Ca 0.00 1.84 -0.09 0.00 1.31 0.00 0.00 55.95 59.02 1btu s SER 111 Cb -0.06 -2.59 -0.04 0.00 0.21 0.00 0.00 66.02 63.53 1btu s SER 111 CO 0.01 -0.08 0.91 0.68 0.41 0.00 0.00 173.24 175.17 1btu s VAL 112 N -0.10 4.79 -0.10 3.43 -7.23 -0.23 -4.98 120.40 115.99 1btu s VAL 112 Ca 0.47 0.59 -0.14 0.00 -1.81 0.00 0.00 61.98 61.08 1btu s VAL 112 Cb -0.24 -3.86 -0.05 0.00 0.56 0.00 0.00 36.38 32.79 1btu s VAL 112 CO 0.31 -0.97 0.35 -0.89 -0.31 0.00 0.00 175.10 173.59 1btu s THR 113 N -2.93 5.21 0.09 5.32 2.01 -1.26 -4.88 115.64 119.20 1btu s THR 113 Ca 0.52 0.69 -0.16 0.00 0.31 0.00 0.00 61.69 63.05 1btu s THR 113 Cb -0.11 -3.67 -0.06 0.00 0.01 0.00 0.00 72.50 68.67 1btu s THR 113 CO 0.48 0.46 0.51 -0.76 -0.69 0.00 0.00 174.62 174.62 1btu s LEU 114 N -0.11 4.43 0.00 4.42 1.02 -1.26 -4.79 118.68 122.39 1btu s LEU 114 Ca 0.20 1.09 -0.01 0.00 0.02 0.00 0.00 54.13 55.43 1btu s LEU 114 Cb -0.14 -2.98 0.01 0.00 0.02 0.00 0.00 46.19 43.09 1btu s LEU 114 CO 0.08 0.21 0.07 -0.46 0.02 0.00 0.00 176.35 176.27 1btu n ASN 115 N 1.31 -0.15 0.00 2.29 0.23 -0.41 -4.96 115.26 113.58 1btu n ASN 115 Ca -0.09 -1.09 0.07 0.00 -0.53 0.00 0.00 54.58 52.94 1btu n ASN 115 Cb 0.52 0.24 0.33 0.00 -2.08 0.00 0.00 39.78 38.79 1btu n ASN 115 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 1btu n SER 116 N -0.77 0.00 -0.02 0.53 3.41 -1.26 -1.75 113.62 113.76 1btu n SER 116 Ca -0.00 0.36 0.08 0.00 -0.26 0.00 0.00 58.87 59.05 1btu n SER 116 Cb 0.04 -0.43 -0.09 0.00 -0.26 0.00 0.00 64.21 63.47 1btu n SER 116 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1btu n TYR 117 N -1.43 0.00 -3.61 7.33 4.01 -1.26 -4.69 117.16 117.51 1btu n TYR 117 Ca 0.05 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.50 1btu n TYR 117 Cb 0.15 0.00 -0.15 0.00 -0.31 0.00 0.00 39.34 39.03 1btu n TYR 117 CO 0.00 0.00 0.00 0.08 -0.46 0.00 0.00 176.86 176.48 1btu s VAL 118 N -2.60 0.24 0.16 -0.72 1.01 -0.72 -3.75 120.40 114.03 1btu s VAL 118 Ca 0.07 -0.91 0.01 0.00 0.00 0.00 0.00 61.98 61.15 1btu s VAL 118 Cb 0.13 -1.16 -0.04 0.00 0.00 0.00 0.00 36.38 35.30 1btu s VAL 118 CO 0.70 -0.66 0.02 -1.10 0.00 0.00 0.00 175.10 174.05 1btu s GLN 119 N 1.95 1.07 0.33 2.72 -1.52 -0.89 -1.28 119.66 122.04 1btu s GLN 119 Ca 0.08 -1.52 -0.26 0.00 -1.95 0.00 0.00 55.36 51.71 1btu s GLN 119 Cb -0.16 -0.12 -0.09 0.00 -0.22 0.00 0.00 33.01 32.41 1btu s GLN 119 CO -0.31 -0.17 1.00 -0.51 -0.25 0.00 0.00 175.29 175.05 1btu s LEU 120 N -3.14 4.34 0.19 2.90 1.43 -1.26 -3.48 118.68 119.65 1btu s LEU 120 Ca 0.25 1.98 -0.30 0.00 -1.03 0.00 0.00 54.13 55.03 1btu s LEU 120 Cb 0.07 -3.97 -0.08 0.00 0.03 0.00 0.00 46.19 42.24 1btu s LEU 120 CO 0.04 -0.20 1.08 -0.83 0.23 0.00 0.00 176.35 176.68 1btu s GLY 121 N -1.44 2.89 -0.12 -3.19 0.00 0.72 -4.81 107.32 101.38 1btu s GLY 121 Ca 0.51 0.80 -0.22 0.00 0.00 0.00 0.00 44.72 45.81 1btu s GLY 121 CO 0.28 1.60 0.65 -1.34 0.00 0.00 0.00 173.10 174.30 1btu s VAL 122 N -0.36 5.05 0.11 1.40 -7.23 -1.26 -4.80 120.40 113.31 1btu s VAL 122 Ca 0.48 1.31 -0.03 0.00 -1.81 0.00 0.00 61.98 61.93 1btu s VAL 122 Cb -0.29 -3.99 -0.05 0.00 0.56 0.00 0.00 36.38 32.61 1btu s VAL 122 CO 0.35 0.21 0.31 -0.76 -0.31 0.00 0.00 175.10 174.91 1btu s LEU 123 N 1.14 4.30 0.85 1.32 2.01 -1.26 -0.55 118.68 126.50 1btu s LEU 123 Ca 0.33 0.46 -0.12 0.00 0.01 0.00 0.00 54.13 54.82 1btu s LEU 123 Cb -0.17 -3.18 0.10 0.00 0.01 0.00 0.00 46.19 42.96 1btu s LEU 123 CO 0.14 0.09 1.10 -2.16 1.01 0.00 0.00 176.35 176.53 1btu s PRO 124 N -2.63 1.63 0.62 1.29 0.04 -1.26 -4.89 135.00 129.79 1btu s PRO 124 Ca 0.39 0.69 -0.18 0.00 0.04 0.00 0.00 61.00 61.94 1btu s PRO 124 Cb -0.12 -1.86 -0.02 0.00 0.04 0.00 0.00 34.50 32.53 1btu s PRO 124 CO 0.26 -1.95 1.19 1.03 0.04 0.00 0.00 177.00 177.57 1btu s ARG 125 N -5.06 2.86 0.19 4.56 0.52 -1.26 -4.83 118.95 115.93 1btu s ARG 125 Ca 0.62 1.75 -0.33 0.00 -0.52 0.00 0.00 55.73 57.25 1btu s ARG 125 Cb -0.16 -1.92 -0.14 0.00 0.52 0.00 0.00 34.95 33.24 1btu s ARG 125 CO 0.55 -1.27 1.44 0.00 0.02 0.00 0.00 175.30 176.04 1btu n ALA 126 N -1.83 0.81 -0.61 2.13 0.00 -1.26 -2.28 120.51 117.47 1btu n ALA 126 Ca 0.13 0.44 0.00 0.00 0.00 0.00 0.00 53.44 54.01 1btu n ALA 126 Cb 0.50 -2.26 0.00 0.00 0.00 0.00 0.00 19.45 17.69 1btu n ALA 126 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1btu n GLY 127 N 2.66 1.46 3.70 0.00 0.00 -0.53 -5.01 105.19 107.47 1btu n GLY 127 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1btu n GLY 127 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1btu s THR 128 N -3.49 2.32 -0.02 2.61 2.01 -0.96 -5.00 115.64 113.10 1btu s THR 128 Ca 0.00 0.03 0.06 0.00 0.31 0.00 0.00 61.69 62.10 1btu s THR 128 Cb 0.00 -3.02 -0.01 0.00 0.01 0.00 0.00 72.50 69.47 1btu s THR 128 CO 0.00 0.00 -0.22 0.27 -0.69 0.00 0.00 174.62 173.98 1btu s ILE 129 N 2.09 1.75 0.24 1.82 -4.36 -1.26 -4.79 121.20 116.69 1btu s ILE 129 Ca 0.78 -0.94 -0.20 0.00 -0.26 0.00 0.00 60.65 60.04 1btu s ILE 129 Cb -0.48 -1.46 -0.08 0.00 1.25 0.00 0.00 42.46 41.69 1btu s ILE 129 CO 0.35 0.49 0.75 -0.76 0.24 0.00 0.00 174.94 176.01 1btu s LEU 130 N -0.42 4.33 0.75 0.37 1.43 -1.26 -5.03 118.68 118.84 1btu s LEU 130 Ca 0.06 1.46 -0.15 0.00 -1.03 0.00 0.00 54.13 54.47 1btu s LEU 130 Cb -0.09 -3.66 0.05 0.00 0.03 0.00 0.00 46.19 42.52 1btu s LEU 130 CO -0.00 0.01 1.23 0.00 0.23 0.00 0.00 176.35 177.82 1btu s ALA 131 N -1.55 2.05 0.36 4.21 0.00 -1.26 -4.90 121.76 120.67 1btu s ALA 131 Ca 0.44 0.95 -0.27 0.00 0.00 0.00 0.00 51.96 53.09 1btu s ALA 131 Cb -0.17 -3.50 -0.12 0.00 0.00 0.00 0.00 23.12 19.33 1btu s ALA 131 CO 0.21 -2.01 1.14 -1.71 0.00 0.00 0.00 175.76 173.40 1btu n ASN 132 N -2.79 1.97 -1.67 0.00 5.15 -1.26 -2.51 115.26 114.14 1btu n ASN 132 Ca 0.14 1.14 -0.15 0.00 -0.60 0.00 0.00 54.58 55.11 1btu n ASN 132 Cb 0.50 -1.40 -0.01 0.00 -0.53 0.00 0.00 39.78 38.33 1btu n ASN 132 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1btu n ASN 133 N 0.71 -4.58 -4.77 1.20 4.05 0.11 -4.94 115.26 107.03 1btu n ASN 133 Ca 0.07 0.02 -0.37 0.00 0.45 0.00 0.00 54.58 54.75 1btu n ASN 133 Cb 0.37 -3.70 -0.03 0.00 1.23 0.00 0.00 39.78 37.65 1btu n ASN 133 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 177.26 173.77 1btu s SER 134 N -2.37 6.64 -0.20 1.20 0.01 -1.05 -4.60 113.70 113.34 1btu s SER 134 Ca 0.00 2.19 -0.29 0.00 1.31 0.00 0.00 55.95 59.16 1btu s SER 134 Cb 0.00 -2.60 -0.00 0.00 0.21 0.00 0.00 66.02 63.63 1btu s SER 134 CO 0.00 -0.58 1.16 -2.16 0.41 0.00 0.00 173.24 172.06 1btu s PRO 135 N -2.37 4.25 0.06 12.44 0.04 -1.26 -1.56 135.00 146.59 1btu s PRO 135 Ca 0.57 1.52 0.00 0.00 0.04 0.00 0.00 61.00 63.13 1btu s PRO 135 Cb -0.26 -3.70 -0.04 0.00 0.04 0.00 0.00 34.50 30.53 1btu s PRO 135 CO 0.33 -0.67 -0.04 0.00 0.04 0.00 0.00 177.00 176.66 1btu s TYR 137 N -3.38 1.88 0.22 0.00 2.02 0.27 -0.67 117.35 117.68 1btu s TYR 137 Ca 0.05 -0.66 -0.15 0.00 -0.37 0.00 0.00 57.07 55.93 1btu s TYR 137 Cb 0.04 -1.29 -0.08 0.00 -0.40 0.00 0.00 41.96 40.23 1btu s TYR 137 CO -0.07 -0.27 0.64 -1.50 -1.57 0.00 0.00 175.55 172.78 1btu s ILE 138 N 0.33 4.75 0.07 2.71 2.07 -0.37 -1.25 121.20 129.51 1btu s ILE 138 Ca -0.12 0.93 0.05 0.00 -1.41 0.00 0.00 60.65 60.10 1btu s ILE 138 Cb -0.15 -3.73 -0.03 0.00 0.13 0.00 0.00 42.46 38.68 1btu s ILE 138 CO 0.05 0.10 -0.13 0.42 -1.91 0.00 0.00 174.94 173.47 1btu s THR 139 N -1.64 1.01 0.00 4.00 -4.23 -1.21 -1.51 115.64 112.06 1btu s THR 139 Ca 0.44 -1.31 0.00 0.00 -1.18 0.00 0.00 61.69 59.64 1btu s THR 139 Cb -0.14 -1.03 0.00 0.00 1.34 0.00 0.00 72.50 72.67 1btu s THR 139 CO 0.20 -0.28 0.00 0.61 -0.54 0.00 0.00 174.62 174.60 1btu n GLY 140 N 1.22 0.48 1.26 3.99 0.00 -0.50 -4.57 105.19 107.08 1btu n GLY 140 Ca -0.21 -1.13 0.08 0.00 0.00 0.00 0.00 46.02 44.77 1btu n GLY 140 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1btu n TRP 141 N -0.75 1.20 -0.46 1.61 8.01 -1.26 -1.49 117.44 124.30 1btu n TRP 141 Ca 0.00 -0.65 -0.29 0.00 -1.31 0.00 0.00 57.50 55.25 1btu n TRP 141 Cb 0.00 -0.23 0.27 0.00 -2.01 0.00 0.00 31.31 29.34 1btu n TRP 141 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.69 176.88 1btu s GLY 142 N -1.15 1.48 0.25 6.99 0.00 -1.25 -1.40 107.32 112.23 1btu s GLY 142 Ca 0.44 -0.45 -0.29 0.00 0.00 0.00 0.00 44.72 44.41 1btu s GLY 142 CO 0.19 0.41 1.02 1.04 0.00 0.00 0.00 173.10 175.76 1btu n LEU 143 N -5.28 1.46 -0.15 0.66 4.77 0.33 -2.47 117.00 116.33 1btu n LEU 143 Ca 0.07 1.16 0.12 0.00 -0.03 0.00 0.00 56.01 57.33 1btu n LEU 143 Cb 0.57 -1.24 0.26 0.00 -2.33 0.00 0.00 43.42 40.68 1btu n LEU 143 CO 0.51 -1.50 0.50 0.35 -1.33 0.00 0.00 177.39 175.92 1btu n THR 144 N 0.60 0.00 -3.87 -5.08 -2.24 -0.87 -0.96 114.28 101.86 1btu n THR 144 Ca 0.12 -0.08 -0.11 0.00 -2.27 0.00 0.00 64.05 61.72 1btu n THR 144 Cb 0.29 0.44 -0.09 0.00 -2.10 0.00 0.00 70.33 68.87 1btu n THR 144 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1btu s ARG 145 N -2.74 0.62 0.15 -0.78 0.52 -1.26 -4.20 118.95 111.26 1btu s ARG 145 Ca 0.17 -0.58 -0.34 0.00 -0.52 0.00 0.00 55.73 54.46 1btu s ARG 145 Cb 0.18 0.25 -0.15 0.00 0.52 0.00 0.00 34.95 35.76 1btu s ARG 145 CO 0.62 -0.17 1.48 2.41 0.02 0.00 0.00 175.30 179.66 1btu n THR 147 N 0.92 0.14 -2.63 0.02 -1.04 -1.26 -0.29 114.28 110.15 1btu n THR 147 Ca -0.20 -0.04 -0.19 0.00 -2.04 0.00 0.00 64.05 61.59 1btu n THR 147 Cb 0.58 -1.30 0.00 0.00 -1.82 0.00 0.00 70.33 67.79 1btu n THR 147 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 1btu n ASN 148 N 2.97 -5.13 0.00 8.00 3.02 -1.26 -4.97 115.26 117.89 1btu n ASN 148 Ca 0.17 -0.04 0.00 0.00 -0.03 0.00 0.00 54.58 54.68 1btu n ASN 148 Cb 0.26 -4.26 0.00 0.00 -0.61 0.00 0.00 39.78 35.17 1btu n ASN 148 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1btu n GLY 149 N -1.07 1.91 3.23 7.41 0.00 0.61 -5.13 105.19 112.15 1btu n GLY 149 Ca -0.17 -1.77 -0.14 0.00 0.00 0.00 0.00 46.02 43.94 1btu n GLY 149 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1btu s GLN 150 N 4.86 1.00 0.51 1.61 -2.07 -1.26 -4.92 119.66 119.39 1btu s GLN 150 Ca 0.00 -1.37 -0.21 0.00 -1.82 0.00 0.00 55.36 51.95 1btu s GLN 150 Cb 0.00 -0.59 -0.08 0.00 -1.09 0.00 0.00 33.01 31.25 1btu s GLN 150 CO 0.00 0.07 0.98 1.28 -1.32 0.00 0.00 175.29 176.30 1btu n LEU 151 N 0.01 3.07 -4.77 2.60 4.77 -1.26 -2.05 117.00 119.36 1btu n LEU 151 Ca -0.12 0.92 -0.34 0.00 -0.03 0.00 0.00 56.01 56.45 1btu n LEU 151 Cb 0.60 -1.37 0.03 0.00 -2.33 0.00 0.00 43.42 40.35 1btu n LEU 151 CO 0.31 -1.67 0.76 0.00 -1.33 0.00 0.00 177.39 175.45 1btu s ALA 152 N -1.40 2.58 -0.11 -1.18 0.00 -0.49 -4.84 121.76 116.31 1btu s ALA 152 Ca 0.69 0.65 -0.20 0.00 0.00 0.00 0.00 51.96 53.09 1btu s ALA 152 Cb -0.48 -3.33 -0.27 0.00 0.00 0.00 0.00 23.12 19.04 1btu s ALA 152 CO 0.53 -1.05 0.63 1.96 0.00 0.00 0.00 175.76 177.83 1btu h GLN 153 N 0.52 0.19 -5.97 0.00 4.20 -1.94 -3.45 115.11 108.66 1btu h GLN 153 Ca -0.48 -0.33 -0.61 0.00 0.06 0.00 0.00 58.65 57.29 1btu h GLN 153 Cb 1.25 0.12 -0.04 0.00 0.30 0.00 0.00 27.48 29.11 1btu h GLN 153 CO 0.55 1.16 -0.43 0.95 -0.67 0.00 0.00 178.83 180.39 1btu s THR 154 N -2.41 5.32 0.17 -0.54 -4.23 -1.26 -1.39 115.64 111.29 1btu s THR 154 Ca -0.19 -0.19 -0.33 0.00 -1.18 0.00 0.00 61.69 59.79 1btu s THR 154 Cb 0.03 -3.61 -0.13 0.00 1.34 0.00 0.00 72.50 70.12 1btu s THR 154 CO 0.75 0.15 1.65 -0.11 -0.54 0.00 0.00 174.62 176.52 1btu n LEU 155 N 0.37 3.45 -4.73 4.79 7.94 -0.27 -4.83 117.00 123.71 1btu n LEU 155 Ca -0.05 1.07 -0.26 0.00 -1.11 0.00 0.00 56.01 55.65 1btu n LEU 155 Cb 0.52 -1.48 -0.07 0.00 0.53 0.00 0.00 43.42 42.92 1btu n LEU 155 CO 0.49 -0.10 -0.27 -1.10 -1.11 0.00 0.00 177.39 175.29 1btu s GLN 156 N 1.21 2.65 0.05 1.96 -1.52 -0.56 -1.42 119.66 122.03 1btu s GLN 156 Ca 0.78 -1.00 0.05 0.00 -1.95 0.00 0.00 55.36 53.24 1btu s GLN 156 Cb -0.61 -2.50 -0.02 0.00 -0.22 0.00 0.00 33.01 29.65 1btu s GLN 156 CO 0.36 0.47 -0.13 1.14 -0.25 0.00 0.00 175.29 176.88 1btu s GLN 157 N -3.04 0.81 -0.02 2.91 -2.07 0.27 -1.40 119.66 117.11 1btu s GLN 157 Ca 0.29 -0.83 -0.01 0.00 -1.82 0.00 0.00 55.36 52.99 1btu s GLN 157 Cb -0.10 -0.79 0.01 0.00 -1.09 0.00 0.00 33.01 31.05 1btu s GLN 157 CO 0.21 0.18 0.05 0.00 -1.32 0.00 0.00 175.29 174.41 1btu s ALA 158 N -1.08 -0.08 -0.25 2.60 0.00 -0.57 -0.79 121.76 121.59 1btu s ALA 158 Ca -0.01 0.19 -0.29 0.00 0.00 0.00 0.00 51.96 51.85 1btu s ALA 158 Cb -0.09 -0.13 -0.02 0.00 0.00 0.00 0.00 23.12 22.89 1btu s ALA 158 CO 0.02 -0.05 1.54 -0.47 0.00 0.00 0.00 175.76 176.80 1btu s TYR 159 N 0.29 2.24 -0.35 0.00 5.04 -1.26 -1.23 117.35 122.08 1btu s TYR 159 Ca -0.02 0.63 0.02 0.00 -2.44 0.00 0.00 57.07 55.26 1btu s TYR 159 Cb -0.03 -3.99 0.11 0.00 0.35 0.00 0.00 41.96 38.39 1btu s TYR 159 CO -0.01 -2.60 0.11 -0.51 -1.34 0.00 0.00 175.55 171.20 1btu s LEU 160 N 5.11 3.50 0.44 6.97 1.43 0.15 -4.95 118.68 131.33 1btu s LEU 160 Ca 0.68 -2.07 -0.23 0.00 -1.03 0.00 0.00 54.13 51.48 1btu s LEU 160 Cb -0.22 -1.26 -0.08 0.00 0.03 0.00 0.00 46.19 44.66 1btu s LEU 160 CO 0.28 -0.37 1.14 -2.16 0.23 0.00 0.00 176.35 175.48 1btu s PRO 161 N 1.03 3.85 0.69 1.29 0.04 -1.26 -3.61 135.00 137.03 1btu s PRO 161 Ca 0.12 1.73 -0.15 0.00 0.04 0.00 0.00 61.00 62.74 1btu s PRO 161 Cb -0.19 -2.45 0.02 0.00 0.04 0.00 0.00 34.50 31.92 1btu s PRO 161 CO -0.13 -0.46 1.17 0.95 0.04 0.00 0.00 177.00 178.56 1btu s THR 162 N -1.56 2.68 -0.21 1.26 -4.23 -0.60 -0.78 115.64 112.20 1btu s THR 162 Ca 0.62 0.33 0.02 0.00 -1.18 0.00 0.00 61.69 61.48 1btu s THR 162 Cb -0.27 -2.89 0.04 0.00 1.34 0.00 0.00 72.50 70.71 1btu s THR 162 CO 0.34 -0.18 -0.16 -0.69 -0.54 0.00 0.00 174.62 173.38 1btu s VAL 163 N -2.09 2.10 1.04 2.29 1.01 -0.22 -0.72 120.40 123.82 1btu s VAL 163 Ca 0.72 -1.21 -0.14 0.00 0.00 0.00 0.00 61.98 61.35 1btu s VAL 163 Cb -0.26 -2.02 0.21 0.00 0.00 0.00 0.00 36.38 34.31 1btu s VAL 163 CO 0.43 0.32 1.10 1.51 0.00 0.00 0.00 175.10 178.46 1btu s ASP 164 N 1.22 2.25 0.20 3.32 1.47 -1.26 -4.00 116.67 119.86 1btu s ASP 164 Ca -0.00 1.03 -0.11 0.00 1.18 0.00 0.00 52.55 54.65 1btu s ASP 164 Cb -0.16 -1.61 0.14 0.00 -0.34 0.00 0.00 42.92 40.96 1btu s ASP 164 CO -0.10 -3.35 1.86 0.22 0.68 0.00 0.00 175.17 174.49 1btu h TYR 165 N -2.04 0.86 -0.12 2.11 3.20 -1.93 0.33 116.97 119.37 1btu h TYR 165 Ca -0.53 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.30 1btu h TYR 165 Cb 1.33 -0.29 -0.01 0.00 1.54 0.00 0.00 36.73 39.30 1btu h TYR 165 CO -0.20 0.53 -0.21 0.00 -1.64 0.00 0.00 178.16 176.64 1btu h ALA 166 N 1.26 1.44 0.11 1.82 0.00 -1.97 -0.07 119.26 121.85 1btu h ALA 166 Ca 0.26 -0.25 -0.17 0.00 0.00 0.00 0.00 54.91 54.74 1btu h ALA 166 Cb -0.08 -0.08 0.02 0.00 0.00 0.00 0.00 17.79 17.65 1btu h ALA 166 CO -0.07 0.40 -0.74 0.82 0.00 0.00 0.00 179.25 179.66 1btu h ILE 167 N 0.18 1.51 -0.05 0.00 2.04 -1.79 -3.34 117.51 116.06 1btu h ILE 167 Ca 0.03 -2.44 -0.07 0.00 1.00 0.00 0.00 64.86 63.38 1btu h ILE 167 Cb 0.48 3.09 -0.01 0.00 -0.74 0.00 0.00 36.82 39.64 1btu h ILE 167 CO 0.03 0.69 -0.31 0.00 0.00 0.00 0.00 178.15 178.56 1btu n SER 169 N -4.15 7.30 0.00 0.00 3.41 -0.07 -0.72 113.62 119.40 1btu n SER 169 Ca -0.02 -3.16 0.00 0.00 -0.26 0.00 0.00 58.87 55.44 1btu n SER 169 Cb 0.37 -1.38 0.00 0.00 -0.26 0.00 0.00 64.21 62.94 1btu n SER 169 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1btu n SER 170 N 2.16 0.00 0.00 4.04 7.64 -1.26 -3.35 113.62 122.86 1btu n SER 170 Ca 0.56 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.44 1btu n SER 170 Cb 0.28 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.48 1btu n SER 170 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1btu n TYR 171 N 0.00 0.00 0.95 1.43 4.02 -1.26 -4.85 117.16 117.45 1btu n TYR 171 Ca 0.00 0.00 0.10 0.00 -0.01 0.00 0.00 57.90 57.99 1btu n TYR 171 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.25 1btu n TYR 171 CO 0.00 0.00 0.00 0.91 -1.01 0.00 0.00 176.86 176.76 1btu n TRP 172 N 0.00 0.00 -4.88 -0.72 7.02 0.10 -4.87 117.44 114.09 1btu n TRP 172 Ca 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.48 1btu n TRP 172 Cb 0.00 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 28.89 1btu n TRP 172 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1btu n GLY 173 N 1.43 1.46 0.00 6.99 0.00 -1.21 -2.08 105.19 111.79 1btu n GLY 173 Ca 0.06 -0.59 0.06 0.00 0.00 0.00 0.00 46.02 45.55 1btu n GLY 173 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1btu n SER 174 N -1.28 0.00 0.17 1.61 3.41 -1.26 -2.83 113.62 113.44 1btu n SER 174 Ca 0.00 0.45 0.02 0.00 -0.26 0.00 0.00 58.87 59.08 1btu n SER 174 Cb 0.00 -0.47 0.30 0.00 -0.26 0.00 0.00 64.21 63.78 1btu n SER 174 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1btu h THR 175 N 0.00 1.19 -3.10 6.66 2.02 -1.78 -3.42 112.91 114.47 1btu h THR 175 Ca 0.00 -1.62 -0.60 0.00 0.77 0.00 0.00 66.41 64.96 1btu h THR 175 Cb 0.18 1.90 -0.07 0.00 -1.74 0.00 0.00 68.15 68.43 1btu h THR 175 CO 0.00 0.44 -0.23 -0.69 0.37 0.00 0.00 175.52 175.42 1btu s VAL 176 N -3.82 5.13 0.28 3.16 1.01 -1.13 -4.77 120.40 120.26 1btu s VAL 176 Ca -0.01 0.78 0.09 0.00 0.00 0.00 0.00 61.98 62.83 1btu s VAL 176 Cb 0.13 -3.70 -0.04 0.00 0.00 0.00 0.00 36.38 32.77 1btu s VAL 176 CO 0.72 0.50 0.08 -0.54 0.00 0.00 0.00 175.10 175.86 1btu s LYS 177 N -0.47 2.48 0.00 2.72 -0.14 -1.26 -4.84 119.74 118.23 1btu s LYS 177 Ca 0.22 -1.34 0.13 0.00 -1.36 0.00 0.00 55.97 53.62 1btu s LYS 177 Cb -0.15 -2.28 0.58 0.00 -1.68 0.00 0.00 37.83 34.29 1btu s LYS 177 CO 0.11 0.33 1.39 -1.71 -0.76 0.00 0.00 175.35 174.70 1btu n ASN 178 N -1.02 0.00 -0.24 2.83 5.15 -1.26 -1.53 115.26 119.20 1btu n ASN 178 Ca -0.06 0.39 0.02 0.00 -0.60 0.00 0.00 54.58 54.33 1btu n ASN 178 Cb 0.59 -0.44 0.07 0.00 -0.53 0.00 0.00 39.78 39.47 1btu n ASN 178 CO 0.00 0.00 0.00 -1.54 1.40 0.00 0.00 177.26 177.12 1btu n SER 179 N -1.44 0.69 -4.44 1.20 3.41 -1.26 -4.84 113.62 106.93 1btu n SER 179 Ca 0.04 -1.99 -0.23 0.00 -0.26 0.00 0.00 58.87 56.43 1btu n SER 179 Cb 0.14 -0.09 -0.10 0.00 -0.26 0.00 0.00 64.21 63.90 1btu n SER 179 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1btu s MET 180 N -1.83 1.60 -0.13 4.33 -1.94 -0.58 -0.84 119.30 119.91 1btu s MET 180 Ca 0.09 -1.70 0.00 0.00 -1.71 0.00 0.00 55.69 52.37 1btu s MET 180 Cb 0.05 -1.67 -0.01 0.00 2.01 0.00 0.00 34.83 35.20 1btu s MET 180 CO 0.06 0.32 -0.14 0.08 -0.01 0.00 0.00 175.02 175.33 1btu s VAL 181 N -2.46 2.96 -0.09 -6.03 1.01 0.81 -4.71 120.40 111.89 1btu s VAL 181 Ca 0.27 -0.70 -0.08 0.00 0.00 0.00 0.00 61.98 61.48 1btu s VAL 181 Cb -0.05 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 1btu s VAL 181 CO 0.13 0.53 0.18 0.00 0.00 0.00 0.00 175.10 175.94 1btu s ALA 183 N -1.07 -0.44 0.00 0.00 0.00 -0.71 -1.06 121.76 118.48 1btu s ALA 183 Ca 0.17 0.50 0.00 0.00 0.00 0.00 0.00 51.96 52.64 1btu s ALA 183 Cb -0.13 -0.29 0.00 0.00 0.00 0.00 0.00 23.12 22.70 1btu s ALA 183 CO 0.07 -0.09 0.00 0.41 0.00 0.00 0.00 175.76 176.15 1btu n GLY 184 N 2.98 0.92 1.43 0.00 0.00 0.04 -1.43 105.19 109.13 1btu n GLY 184 Ca -0.13 -1.38 0.00 0.00 0.00 0.00 0.00 46.02 44.52 1btu n GLY 184 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1btu n GLY 185 N 0.00 0.58 0.02 -0.02 0.00 -1.26 -4.63 105.19 99.88 1btu n GLY 185 Ca 0.00 -0.56 0.14 0.00 0.00 0.00 0.00 46.02 45.60 1btu n GLY 185 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1btu n ASP 186 N 1.02 0.10 0.00 1.61 5.75 -1.26 -1.66 116.55 122.11 1btu n ASP 186 Ca 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 54.79 54.75 1btu n ASP 186 Cb 0.00 -0.28 0.00 0.00 -1.03 0.00 0.00 41.12 39.81 1btu n ASP 186 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1btu n GLY 187 N 1.36 1.03 0.43 6.12 0.00 -1.26 -4.77 105.19 108.10 1btu n GLY 187 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1btu n GLY 187 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1btu n VAL 188 N -2.00 0.00 -4.69 1.61 0.31 -1.26 -4.61 118.33 107.69 1btu n VAL 188 Ca 0.00 0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 64.00 1btu n VAL 188 Cb 0.00 -0.81 -0.12 0.00 -0.91 0.00 0.00 33.84 32.00 1btu n VAL 188 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1btu s ARG 188 N -1.93 2.52 0.01 5.55 0.52 -1.26 -3.71 118.95 120.65 1btu s ARG 188 Ca 0.00 -0.70 -0.29 0.00 -0.52 0.00 0.00 55.73 54.21 1btu s ARG 188 Cb 0.00 -2.44 0.11 0.00 0.52 0.00 0.00 34.95 33.14 1btu s ARG 188 CO 0.00 0.62 1.15 -1.54 0.02 0.00 0.00 175.30 175.55 1btu s SER 189 N -1.00 -0.13 0.87 0.23 1.04 -0.87 -4.40 113.70 109.44 1btu s SER 189 Ca 0.13 -0.18 -0.12 0.00 0.48 0.00 0.00 55.95 56.27 1btu s SER 189 Cb -0.11 0.27 0.11 0.00 0.10 0.00 0.00 66.02 66.39 1btu s SER 189 CO 0.03 -0.48 1.10 -0.83 0.98 0.00 0.00 173.24 174.04 1btu s GLY 190 N -2.81 1.61 0.33 7.32 0.00 -1.26 -1.27 107.32 111.23 1btu s GLY 190 Ca 0.12 -0.20 -0.07 0.00 0.00 0.00 0.00 44.72 44.58 1btu s GLY 190 CO -0.03 0.29 0.54 0.00 0.00 0.00 0.00 173.10 173.90 1btu n GLN 192 N -0.52 2.25 0.00 0.00 3.00 -1.26 -0.88 117.38 119.97 1btu n GLN 192 Ca -0.01 0.81 0.00 0.00 -0.01 0.00 0.00 57.00 57.79 1btu n GLN 192 Cb 0.61 -2.59 0.00 0.00 0.00 0.00 0.00 30.24 28.26 1btu n GLN 192 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1btu n GLY 193 N 3.50 1.52 0.02 1.08 0.00 -1.26 -0.51 105.19 109.53 1btu n GLY 193 Ca 0.17 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.31 1btu n GLY 193 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1btu n ASP 194 N 0.00 0.59 -4.71 1.61 8.00 -0.06 -3.92 116.55 118.07 1btu n ASP 194 Ca 0.00 -0.20 -0.38 0.00 0.71 0.00 0.00 54.79 54.92 1btu n ASP 194 Cb 0.00 0.38 0.05 0.00 -0.02 0.00 0.00 41.12 41.53 1btu n ASP 194 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1btu n SER 195 N -1.73 2.05 0.00 -2.24 7.64 -1.26 -2.33 113.62 115.75 1btu n SER 195 Ca 0.04 0.90 0.00 0.00 1.01 0.00 0.00 58.87 60.82 1btu n SER 195 Cb 0.38 -1.52 0.00 0.00 -1.01 0.00 0.00 64.21 62.06 1btu n SER 195 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1btu n GLY 196 N 0.93 3.07 3.76 0.23 0.00 0.70 0.38 105.19 114.26 1btu n GLY 196 Ca 0.13 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.86 1btu n GLY 196 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1btu n GLY 197 N -2.00 -1.50 3.85 -0.02 0.00 -0.98 -3.19 105.19 101.35 1btu n GLY 197 Ca 0.00 -1.71 -0.32 0.00 0.00 0.00 0.00 46.02 43.99 1btu n GLY 197 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1btu s PRO 198 N -5.83 3.97 -0.31 1.61 0.04 -1.26 -0.99 135.00 132.22 1btu s PRO 198 Ca 0.73 0.74 -0.06 0.00 0.04 0.00 0.00 61.00 62.45 1btu s PRO 198 Cb -0.02 -2.32 0.02 0.00 0.04 0.00 0.00 34.50 32.22 1btu s PRO 198 CO 0.51 -0.01 0.07 -1.17 0.04 0.00 0.00 177.00 176.45 1btu s LEU 199 N -3.46 3.96 -0.22 -3.56 2.96 -0.59 -3.35 118.68 114.42 1btu s LEU 199 Ca 0.55 -0.93 -0.14 0.00 -0.22 0.00 0.00 54.13 53.40 1btu s LEU 199 Cb -0.10 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 1btu s LEU 199 CO 0.23 -0.24 0.33 -1.00 -1.32 0.00 0.00 176.35 174.35 1btu s HIS 200 N 1.43 3.34 -0.03 5.38 3.76 -0.38 -1.28 115.29 127.52 1btu s HIS 200 Ca 0.00 0.49 0.04 0.00 -0.15 0.00 0.00 55.06 55.44 1btu s HIS 200 Cb -0.18 -2.46 -0.00 0.00 1.11 0.00 0.00 32.58 31.04 1btu s HIS 200 CO 0.02 -0.01 -0.14 0.00 -0.85 0.00 0.00 174.74 173.75 1btu s LEU 202 N -0.07 4.03 -0.04 0.00 2.96 -0.89 -1.32 118.68 123.35 1btu s LEU 202 Ca -0.00 0.72 -0.01 0.00 -0.22 0.00 0.00 54.13 54.62 1btu s LEU 202 Cb -0.09 -3.23 0.03 0.00 0.50 0.00 0.00 46.19 43.40 1btu s LEU 202 CO 0.01 -0.75 0.01 -0.69 -1.32 0.00 0.00 176.35 173.61 1btu s VAL 203 N 3.26 0.18 -1.51 1.68 1.01 -0.49 -4.74 120.40 119.79 1btu s VAL 203 Ca 0.37 0.17 -0.13 0.00 0.00 0.00 0.00 61.98 62.38 1btu s VAL 203 Cb -0.13 -0.32 0.09 0.00 0.00 0.00 0.00 36.38 36.02 1btu s VAL 203 CO 0.15 0.19 0.83 0.59 0.00 0.00 0.00 175.10 176.86 1btu n ASN 204 N 4.67 -4.49 0.00 3.32 3.02 -1.26 -1.88 115.26 118.63 1btu n ASN 204 Ca -0.16 -0.70 0.00 0.00 -0.03 0.00 0.00 54.58 53.69 1btu n ASN 204 Cb 0.50 -3.62 0.00 0.00 -0.61 0.00 0.00 39.78 36.05 1btu n ASN 204 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1btu n GLY 205 N -1.53 1.52 3.25 7.41 0.00 -1.26 -5.02 105.19 109.55 1btu n GLY 205 Ca 0.03 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.78 1btu n GLY 205 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1btu s GLN 206 N -0.34 1.58 0.19 1.61 0.74 -0.79 -5.11 119.66 117.54 1btu s GLN 206 Ca 0.00 -0.87 -0.30 0.00 0.05 0.00 0.00 55.36 54.24 1btu s GLN 206 Cb 0.00 -1.62 -0.08 0.00 1.10 0.00 0.00 33.01 32.41 1btu s GLN 206 CO 0.00 0.43 0.95 0.71 -0.55 0.00 0.00 175.29 176.83 1btu s TYR 207 N -0.66 3.91 0.11 1.67 1.51 -1.26 -1.40 117.35 121.23 1btu s TYR 207 Ca 0.08 1.87 0.04 0.00 -1.01 0.00 0.00 57.07 58.05 1btu s TYR 207 Cb -0.09 -3.02 -0.04 0.00 -0.11 0.00 0.00 41.96 38.71 1btu s TYR 207 CO 0.01 0.33 -0.10 0.00 -1.11 0.00 0.00 175.55 174.67 1btu s ALA 208 N -0.73 1.20 -0.66 3.71 0.00 -0.44 -4.70 121.76 120.15 1btu s ALA 208 Ca 0.43 -1.28 -0.22 0.00 0.00 0.00 0.00 51.96 50.89 1btu s ALA 208 Cb -0.25 0.04 0.08 0.00 0.00 0.00 0.00 23.12 22.99 1btu s ALA 208 CO 0.31 -0.06 0.94 0.08 0.00 0.00 0.00 175.76 177.03 1btu s VAL 209 N -2.75 4.41 -0.41 0.00 1.01 0.29 -0.34 120.40 122.60 1btu s VAL 209 Ca 0.09 -0.50 0.23 0.00 0.00 0.00 0.00 61.98 61.80 1btu s VAL 209 Cb -0.01 -4.66 0.03 0.00 0.00 0.00 0.00 36.38 31.73 1btu s VAL 209 CO -0.00 -1.42 1.17 0.45 0.00 0.00 0.00 175.10 175.30 1btu h HIS 210 N 9.48 0.00 -3.98 5.22 3.86 -1.51 -3.38 115.15 124.85 1btu h HIS 210 Ca -0.27 0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 58.73 1btu h HIS 210 Cb 1.07 0.00 -0.18 0.00 1.06 0.00 0.00 27.41 29.36 1btu h HIS 210 CO 0.96 0.00 -0.71 0.20 0.86 0.00 0.00 177.93 179.24 1btu s GLY 211 N -4.06 0.51 -0.25 2.45 0.00 -1.16 -1.52 107.32 103.28 1btu s GLY 211 Ca 0.02 -0.96 -0.03 0.00 0.00 0.00 0.00 44.72 43.76 1btu s GLY 211 CO 0.76 -1.04 -0.04 0.14 0.00 0.00 0.00 173.10 172.92 1btu s VAL 212 N -2.45 3.10 0.19 1.40 1.01 -0.65 -1.55 120.40 121.46 1btu s VAL 212 Ca -0.03 -0.92 -0.32 0.00 0.00 0.00 0.00 61.98 60.71 1btu s VAL 212 Cb -0.03 -2.56 -0.12 0.00 0.00 0.00 0.00 36.38 33.67 1btu s VAL 212 CO -0.03 0.20 1.70 0.41 0.00 0.00 0.00 175.10 177.37 1btu n THR 213 N 4.71 0.01 0.02 3.92 -1.04 -0.17 -0.80 114.28 120.94 1btu n THR 213 Ca -0.16 -0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.84 1btu n THR 213 Cb 0.48 -1.89 0.00 0.00 -1.82 0.00 0.00 70.33 67.10 1btu n THR 213 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19 1btu n SER 214 N 3.91 0.18 -3.80 8.00 2.88 0.26 -0.22 113.62 124.84 1btu n SER 214 Ca 0.16 0.07 -0.09 0.00 -1.33 0.00 0.00 58.87 57.68 1btu n SER 214 Cb 0.34 -0.02 -0.04 0.00 -0.75 0.00 0.00 64.21 63.73 1btu n SER 214 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1btu s PHE 215 N -2.00 0.01 0.28 0.66 -0.12 -0.67 -4.96 117.98 111.18 1btu s PHE 215 Ca 0.00 -0.36 0.02 0.00 -0.05 0.00 0.00 56.93 56.54 1btu s PHE 215 Cb 0.00 0.30 -0.04 0.00 -0.63 0.00 0.00 43.02 42.64 1btu s PHE 215 CO 0.00 -0.88 0.12 0.14 -0.05 0.00 0.00 175.22 174.55 1btu s VAL 216 N -3.90 0.46 0.50 -2.49 -7.23 -1.26 -0.95 120.40 105.53 1btu s VAL 216 Ca 0.11 -2.00 -0.23 0.00 -1.81 0.00 0.00 61.98 58.05 1btu s VAL 216 Cb -0.00 -2.58 -0.07 0.00 0.56 0.00 0.00 36.38 34.29 1btu s VAL 216 CO -0.02 0.00 1.31 -0.24 -0.31 0.00 0.00 175.10 175.84 1btu n SER 217 N -0.66 2.59 0.25 4.85 2.88 -1.21 -4.88 113.62 117.43 1btu n SER 217 Ca 0.00 1.03 0.17 0.00 -1.33 0.00 0.00 58.87 58.73 1btu n SER 217 Cb 0.66 -1.54 0.73 0.00 -0.75 0.00 0.00 64.21 63.31 1btu n SER 217 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1btu h ARG 217 N 1.69 0.00 0.00 -1.46 3.08 -2.01 -2.63 114.38 113.06 1btu h ARG 217 Ca -0.50 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 59.51 1btu h ARG 217 Cb 1.30 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.34 1btu h ARG 217 CO 0.58 0.00 -0.21 -0.07 -1.07 0.00 0.00 179.97 179.20 1btu h LEU 218 N 0.00 0.00 0.00 3.04 3.38 -2.05 -3.49 115.31 116.20 1btu h LEU 218 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1btu h LEU 218 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1btu h LEU 218 CO 0.00 0.21 0.00 0.61 0.09 0.00 0.00 178.44 179.35 1btu n GLY 219 N 0.92 1.02 0.05 0.83 0.00 -0.99 -5.05 105.19 101.97 1btu n GLY 219 Ca 0.02 -1.14 -0.01 0.00 0.00 0.00 0.00 46.02 44.90 1btu n GLY 219 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1btu s ASN 221 N -4.83 6.74 -0.10 0.00 4.22 -1.26 -4.69 114.94 115.01 1btu s ASN 221 Ca -0.01 -2.33 0.02 0.00 -2.14 0.00 0.00 52.86 48.40 1btu s ASN 221 Cb 0.00 -2.37 0.01 0.00 1.28 0.00 0.00 41.25 40.17 1btu s ASN 221 CO 0.02 -0.92 -0.17 -0.69 -2.04 0.00 0.00 177.10 173.29 1btu s VAL 221 N 2.04 1.62 0.22 3.54 1.01 -1.26 -4.64 120.40 122.92 1btu s VAL 221 Ca 0.32 -0.73 -0.32 0.00 0.00 0.00 0.00 61.98 61.25 1btu s VAL 221 Cb -0.05 -1.45 -0.13 0.00 0.00 0.00 0.00 36.38 34.75 1btu s VAL 221 CO -0.08 0.46 1.58 0.41 0.00 0.00 0.00 175.10 177.48 1btu n THR 222 N 3.98 0.40 -1.21 3.92 -1.04 -1.26 -1.41 114.28 117.66 1btu n THR 222 Ca -0.20 -0.10 -0.07 0.00 -2.04 0.00 0.00 64.05 61.64 1btu n THR 222 Cb 0.52 -1.72 -0.03 0.00 -1.82 0.00 0.00 70.33 67.27 1btu n THR 222 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1btu n ARG 223 N 3.02 -0.77 -3.60 -2.82 1.74 -0.67 -4.92 116.66 108.63 1btu n ARG 223 Ca 0.14 0.69 -0.27 0.00 -0.77 0.00 0.00 57.85 57.64 1btu n ARG 223 Cb 0.32 -4.56 -0.10 0.00 -1.02 0.00 0.00 32.46 27.10 1btu n ARG 223 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1btu n LYS 224 N -2.27 1.51 -0.80 5.56 4.76 -0.50 -4.32 118.16 122.10 1btu n LYS 224 Ca -0.07 -4.11 -0.31 0.00 -2.87 0.00 0.00 58.31 50.95 1btu n LYS 224 Cb 0.31 -2.03 0.15 0.00 -1.84 0.00 0.00 35.03 31.62 1btu n LYS 224 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 1btu s PRO 225 N -1.34 1.21 0.41 1.97 0.04 -1.26 -4.51 135.00 131.52 1btu s PRO 225 Ca 0.31 1.52 -0.26 0.00 0.04 0.00 0.00 61.00 62.62 1btu s PRO 225 Cb 0.04 -1.75 -0.09 0.00 0.04 0.00 0.00 34.50 32.75 1btu s PRO 225 CO -0.13 -2.48 1.32 0.99 0.04 0.00 0.00 177.00 176.73 1btu s THR 226 N -2.64 2.56 -0.06 1.26 2.01 -0.51 -4.78 115.64 113.47 1btu s THR 226 Ca 0.67 0.50 0.04 0.00 0.31 0.00 0.00 61.69 63.20 1btu s THR 226 Cb -0.23 -3.29 -0.02 0.00 0.01 0.00 0.00 72.50 68.97 1btu s THR 226 CO 0.57 0.07 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.73 1btu s VAL 227 N -1.26 2.91 0.02 3.82 1.01 -0.13 -1.75 120.40 125.04 1btu s VAL 227 Ca 0.57 -0.77 0.07 0.00 0.00 0.00 0.00 61.98 61.85 1btu s VAL 227 Cb -0.39 -2.14 -0.02 0.00 0.00 0.00 0.00 36.38 33.83 1btu s VAL 227 CO 0.50 0.58 -0.20 -0.36 0.00 0.00 0.00 175.10 175.62 1btu s PHE 228 N -0.51 1.73 0.22 5.22 0.40 -0.16 -0.58 117.98 124.29 1btu s PHE 228 Ca 0.07 -0.35 -0.31 0.00 -0.60 0.00 0.00 56.93 55.73 1btu s PHE 228 Cb -0.12 -1.06 -0.11 0.00 0.51 0.00 0.00 43.02 42.25 1btu s PHE 228 CO 0.01 0.04 1.63 0.99 0.70 0.00 0.00 175.22 178.60 1btu s THR 229 N -0.68 2.24 -0.58 0.64 2.01 0.02 -0.13 115.64 119.16 1btu s THR 229 Ca 0.07 0.18 -0.27 0.00 0.31 0.00 0.00 61.69 61.98 1btu s THR 229 Cb -0.08 -3.12 0.03 0.00 0.01 0.00 0.00 72.50 69.34 1btu s THR 229 CO 0.01 0.02 1.12 -0.60 -0.69 0.00 0.00 174.62 174.48 1btu s ARG 230 N 0.68 3.45 0.31 4.92 3.52 -0.02 -1.63 118.95 130.18 1btu s ARG 230 Ca 0.70 0.08 0.06 0.00 -0.13 0.00 0.00 55.73 56.44 1btu s ARG 230 Cb -0.47 -4.03 0.74 0.00 -1.56 0.00 0.00 34.95 29.63 1btu s ARG 230 CO 0.36 -1.64 1.80 0.28 -0.81 0.00 0.00 175.30 175.29 1btu h VAL 231 N 6.11 0.75 0.00 7.11 2.07 -1.57 -1.35 116.25 129.36 1btu h VAL 231 Ca -0.25 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 67.00 1btu h VAL 231 Cb 1.06 -0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.74 1btu h VAL 231 CO 1.16 0.14 0.00 -1.54 0.02 0.00 0.00 177.57 177.35 1btu n SER 232 N -4.71 0.00 0.06 0.57 3.41 -1.26 -1.01 113.62 110.68 1btu n SER 232 Ca 0.22 0.25 0.13 0.00 -0.26 0.00 0.00 58.87 59.21 1btu n SER 232 Cb 0.54 -0.39 0.32 0.00 -0.26 0.00 0.00 64.21 64.43 1btu n SER 232 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1btu n ALA 233 N -1.39 2.73 -0.18 7.33 0.00 -0.51 -1.45 120.51 127.04 1btu n ALA 233 Ca 0.06 -0.17 0.02 0.00 0.00 0.00 0.00 53.44 53.36 1btu n ALA 233 Cb 0.16 -1.30 0.05 0.00 0.00 0.00 0.00 19.45 18.36 1btu n ALA 233 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1btu n TYR 234 N -1.97 0.11 -0.31 0.00 4.01 -0.18 -4.78 117.16 114.04 1btu n TYR 234 Ca 0.05 -0.57 -0.03 0.00 -0.16 0.00 0.00 57.90 57.19 1btu n TYR 234 Cb 0.41 -0.06 0.08 0.00 -0.31 0.00 0.00 39.34 39.46 1btu n TYR 234 CO 0.00 0.00 0.00 0.82 -0.46 0.00 0.00 176.86 177.22 1btu h ILE 235 N 0.43 1.21 -0.55 -0.72 1.08 -1.73 0.16 117.51 117.39 1btu h ILE 235 Ca 0.00 -0.39 -0.11 0.00 -0.39 0.00 0.00 64.86 63.97 1btu h ILE 235 Cb 0.63 -0.04 -0.02 0.00 -3.07 0.00 0.00 36.82 34.32 1btu h ILE 235 CO 0.01 0.21 -0.08 0.28 -0.69 0.00 0.00 178.15 177.87 1btu h SER 236 N 1.15 1.00 -0.22 1.72 0.02 -1.92 -1.55 113.55 113.76 1btu h SER 236 Ca 0.31 -0.32 0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1btu h SER 236 Cb -0.12 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.12 1btu h SER 236 CO -0.07 1.10 0.06 -0.25 -1.14 0.00 0.00 176.83 176.53 1btu h TRP 237 N 0.91 0.11 -0.23 3.45 7.01 -1.71 0.17 115.95 125.66 1btu h TRP 237 Ca 0.15 0.01 0.02 0.00 2.11 0.00 0.00 58.89 61.18 1btu h TRP 237 Cb 0.64 -0.02 -0.02 0.00 -2.10 0.00 0.00 29.16 27.66 1btu h TRP 237 CO 0.04 0.05 0.10 0.82 -2.79 0.00 0.00 178.44 176.66 1btu h ILE 238 N 0.16 0.97 -0.62 2.65 2.04 -0.56 -0.65 117.51 121.50 1btu h ILE 238 Ca 0.10 -0.07 -0.03 0.00 1.00 0.00 0.00 64.86 65.85 1btu h ILE 238 Cb 0.07 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 36.86 1btu h ILE 238 CO -0.11 0.04 0.24 0.78 0.00 0.00 0.00 178.15 179.11 1btu h ASN 239 N 0.22 0.83 -0.62 1.72 2.35 -1.10 -1.73 115.58 117.25 1btu h ASN 239 Ca 0.10 -0.11 -0.06 0.00 -0.55 0.00 0.00 56.30 55.67 1btu h ASN 239 Cb 0.04 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.17 1btu h ASN 239 CO -0.08 0.74 0.14 0.78 -1.65 0.00 0.00 177.43 177.36 1btu h ASN 240 N 0.89 0.94 -0.12 5.81 2.35 -0.55 -0.72 115.58 124.19 1btu h ASN 240 Ca 0.21 -0.24 -0.02 0.00 -0.55 0.00 0.00 56.30 55.70 1btu h ASN 240 Cb 0.18 -0.25 -0.00 0.00 0.05 0.00 0.00 38.32 38.29 1btu h ASN 240 CO -0.02 0.94 -0.00 0.58 -1.65 0.00 0.00 177.43 177.28 1btu h VAL 241 N 0.91 1.26 -0.61 2.81 2.07 -0.77 -2.02 116.25 119.90 1btu h VAL 241 Ca 0.19 -0.84 -0.06 0.00 0.82 0.00 0.00 66.70 66.81 1btu h VAL 241 Cb 0.37 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 31.70 1btu h VAL 241 CO 0.00 0.24 0.14 0.40 0.02 0.00 0.00 177.57 178.37 1btu h ILE 242 N -0.06 1.25 -0.66 4.57 2.04 -1.10 -1.77 117.51 121.79 1btu h ILE 242 Ca 0.03 -0.94 0.01 0.00 1.00 0.00 0.00 64.86 64.97 1btu h ILE 242 Cb 0.37 0.69 -0.04 0.00 -0.74 0.00 0.00 36.82 37.11 1btu h ILE 242 CO 0.01 0.35 0.43 0.00 0.00 0.00 0.00 178.15 178.94 1btu h ALA 243 N 1.04 0.85 -0.39 1.87 0.00 -1.17 -2.96 119.26 118.49 1btu h ALA 243 Ca 0.19 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1btu h ALA 243 Cb 0.37 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1btu h ALA 243 CO 0.00 0.24 0.00 -1.13 0.00 0.00 0.00 179.25 178.36 1btu n SER 244 N -4.65 2.81 0.00 0.00 3.41 -0.76 -5.10 113.62 109.34 1btu n SER 244 Ca 0.06 -2.20 0.00 0.00 -0.26 0.00 0.00 58.87 56.47 1btu n SER 244 Cb 0.04 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 63.58 1btu n SER 244 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47