#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5e s PRO 2 N 0.00 3.38 0.00 -2.82 0.04 -1.26 -4.94 135.00 129.39 1s5e s PRO 2 Ca 0.00 1.75 0.20 0.00 0.04 0.00 0.00 61.00 62.99 1s5e s PRO 2 Cb 0.00 -2.12 0.10 0.00 0.04 0.00 0.00 34.50 32.51 1s5e s PRO 2 CO 0.00 -0.86 1.08 1.04 0.04 0.00 0.00 177.00 178.29 1s5e n GLN 3 N -1.10 1.69 -3.71 4.56 6.02 -1.26 -4.97 117.38 118.60 1s5e n GLN 3 Ca 0.11 -1.40 -0.07 0.00 -0.01 0.00 0.00 57.00 55.63 1s5e n GLN 3 Cb 0.49 -1.38 -0.02 0.00 1.02 0.00 0.00 30.24 30.35 1s5e n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s5e s ASN 4 N -1.88 -0.30 0.23 1.08 2.20 -1.26 -5.07 114.94 109.94 1s5e s ASN 4 Ca 0.21 -0.38 0.07 0.00 -0.94 0.00 0.00 52.86 51.82 1s5e s ASN 4 Cb 0.16 0.60 0.20 0.00 -2.00 0.00 0.00 41.25 40.21 1s5e s ASN 4 CO 0.34 -1.07 1.52 -0.29 -2.94 0.00 0.00 177.10 174.66 1s5e h ILE 5 N 2.00 1.46 -0.41 0.54 2.10 -1.96 -2.15 117.51 119.09 1s5e h ILE 5 Ca -0.23 -2.30 -0.03 0.00 1.08 0.00 0.00 64.86 63.38 1s5e h ILE 5 Cb 1.25 2.23 -0.02 0.00 -1.09 0.00 0.00 36.82 39.20 1s5e h ILE 5 CO 0.27 0.67 0.15 0.74 -1.08 0.00 0.00 178.15 178.89 1s5e h THR 6 N 0.07 1.21 -0.17 2.19 2.02 -1.99 -0.53 112.91 115.71 1s5e h THR 6 Ca -0.01 -0.66 -0.14 0.00 0.77 0.00 0.00 66.41 66.36 1s5e h THR 6 Cb 1.24 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 68.51 1s5e h THR 6 CO 0.10 0.24 -0.50 0.44 0.37 0.00 0.00 175.52 176.17 1s5e h ASP 7 N 0.52 0.51 -0.17 4.18 3.32 -1.96 -2.72 116.42 120.10 1s5e h ASP 7 Ca 0.14 -0.26 -0.01 0.00 0.02 0.00 0.00 57.03 56.92 1s5e h ASP 7 Cb 0.22 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.62 1s5e h ASP 7 CO -0.01 0.92 0.08 0.25 -1.72 0.00 0.00 179.24 178.76 1s5e h LEU 8 N 0.37 0.23 -0.90 1.55 6.46 -1.17 -2.97 115.31 118.88 1s5e h LEU 8 Ca 0.02 -0.14 0.09 0.00 -0.12 0.00 0.00 57.88 57.72 1s5e h LEU 8 Cb 1.01 -0.06 -0.07 0.00 -0.73 0.00 0.00 40.66 40.80 1s5e h LEU 8 CO 0.09 0.31 0.55 0.00 -0.62 0.00 0.00 178.44 178.77 1s5e n ALA 10 N -2.36 1.46 0.94 0.00 0.00 -1.04 -1.90 120.51 117.60 1s5e n ALA 10 Ca 0.15 -0.03 0.13 0.00 0.00 0.00 0.00 53.44 53.68 1s5e n ALA 10 Cb 0.25 -1.16 0.58 0.00 0.00 0.00 0.00 19.45 19.13 1s5e n ALA 10 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1s5e n GLU 11 N -1.48 0.00 -4.34 0.00 1.02 -0.44 -4.89 120.64 110.52 1s5e n GLU 11 Ca 0.03 0.03 -0.27 0.00 -0.02 0.00 0.00 57.16 56.92 1s5e n GLU 11 Cb 0.11 -1.51 -0.11 0.00 -0.02 0.00 0.00 31.44 29.92 1s5e n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1s5e s TYR 12 N -3.00 2.50 0.40 -0.32 1.51 -0.80 -5.13 117.35 112.50 1s5e s TYR 12 Ca 0.13 -0.28 -0.13 0.00 -1.01 0.00 0.00 57.07 55.78 1s5e s TYR 12 Cb 0.18 -1.25 -0.08 0.00 -0.11 0.00 0.00 41.96 40.70 1s5e s TYR 12 CO 0.50 0.48 0.81 -1.01 -1.11 0.00 0.00 175.55 175.22 1s5e s HIS 13 N -1.56 3.43 -1.25 2.71 3.76 -1.26 -4.35 115.29 116.76 1s5e s HIS 13 Ca 0.22 1.20 -0.01 0.00 -0.15 0.00 0.00 55.06 56.32 1s5e s HIS 13 Cb -0.09 -2.55 0.00 0.00 1.11 0.00 0.00 32.58 31.05 1s5e s HIS 13 CO 0.12 -0.10 0.11 0.09 -0.85 0.00 0.00 174.74 174.12 1s5e n ASN 14 N -1.05 -4.64 -4.42 1.40 5.03 -1.26 -4.97 115.26 105.34 1s5e n ASN 14 Ca 0.04 -0.06 -0.22 0.00 0.87 0.00 0.00 54.58 55.21 1s5e n ASN 14 Cb 0.54 -3.71 -0.10 0.00 -1.02 0.00 0.00 39.78 35.48 1s5e n ASN 14 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1s5e s THR 15 N -2.82 2.07 0.13 3.41 -4.23 -1.26 -0.87 115.64 112.07 1s5e s THR 15 Ca 0.06 -2.28 -0.10 0.00 -1.18 0.00 0.00 61.69 58.18 1s5e s THR 15 Cb -0.02 -2.25 0.00 0.00 1.34 0.00 0.00 72.50 71.57 1s5e s THR 15 CO 0.07 -0.45 0.27 0.00 -0.54 0.00 0.00 174.62 173.97 1s5e s GLN 16 N -3.60 1.03 -0.07 3.99 -2.07 -0.51 -4.86 119.66 113.58 1s5e s GLN 16 Ca 0.27 -1.00 -0.18 0.00 -1.82 0.00 0.00 55.36 52.63 1s5e s GLN 16 Cb -0.02 0.38 -0.05 0.00 -1.09 0.00 0.00 33.01 32.24 1s5e s GLN 16 CO 0.11 -0.37 0.49 0.42 -1.32 0.00 0.00 175.29 174.63 1s5e s ILE 17 N -3.90 5.09 -0.15 3.63 -1.09 -1.26 -0.89 121.20 122.64 1s5e s ILE 17 Ca 0.10 0.99 -0.05 0.00 -2.23 0.00 0.00 60.65 59.46 1s5e s ILE 17 Cb 0.03 -3.82 -0.03 0.00 -1.58 0.00 0.00 42.46 37.06 1s5e s ILE 17 CO -0.06 0.40 0.01 -1.00 -1.23 0.00 0.00 174.94 173.06 1s5e s HIS 18 N 0.11 3.15 -0.34 3.97 3.76 0.14 -4.98 115.29 121.11 1s5e s HIS 18 Ca 0.26 -0.04 -0.10 0.00 -0.15 0.00 0.00 55.06 55.03 1s5e s HIS 18 Cb -0.16 -1.98 0.01 0.00 1.11 0.00 0.00 32.58 31.56 1s5e s HIS 18 CO 0.12 0.15 0.18 0.99 -0.85 0.00 0.00 174.74 175.33 1s5e s THR 19 N 0.11 4.62 -0.27 1.30 2.01 -1.26 -0.91 115.64 121.24 1s5e s THR 19 Ca 0.02 -0.60 -0.11 0.00 0.31 0.00 0.00 61.69 61.31 1s5e s THR 19 Cb -0.13 -3.45 -0.12 0.00 0.01 0.00 0.00 72.50 68.81 1s5e s THR 19 CO 0.02 -0.07 -0.33 0.18 -0.69 0.00 0.00 174.62 173.73 1s5e n LEU 20 N 4.99 2.08 -3.92 4.42 4.77 0.27 -5.00 117.00 124.62 1s5e n LEU 20 Ca -0.13 0.25 -0.25 0.00 -0.03 0.00 0.00 56.01 55.85 1s5e n LEU 20 Cb 0.48 -0.80 -0.01 0.00 -2.33 0.00 0.00 43.42 40.75 1s5e n LEU 20 CO 0.35 0.62 -0.19 0.59 -1.33 0.00 0.00 177.39 177.43 1s5e n ASN 21 N -4.04 -0.65 -3.50 -1.43 3.02 0.53 -4.94 115.26 104.25 1s5e n ASN 21 Ca -0.51 -0.97 -0.13 0.00 -0.03 0.00 0.00 54.58 52.94 1s5e n ASN 21 Cb 0.89 -3.23 -0.04 0.00 -0.61 0.00 0.00 39.78 36.79 1s5e n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1s5e s ASP 22 N -4.31 -0.51 0.68 6.41 2.15 -0.84 -4.91 116.67 115.35 1s5e s ASP 22 Ca 0.04 0.08 -0.11 0.00 0.43 0.00 0.00 52.55 52.99 1s5e s ASP 22 Cb -0.02 0.55 0.00 0.00 -0.30 0.00 0.00 42.92 43.15 1s5e s ASP 22 CO 0.88 -0.86 1.06 -1.59 -0.17 0.00 0.00 175.17 174.49 1s5e s LYS 23 N -3.17 3.01 0.14 4.34 -2.85 -1.26 -0.65 119.74 119.30 1s5e s LYS 23 Ca -0.01 0.98 -0.30 0.00 -1.00 0.00 0.00 55.97 55.64 1s5e s LYS 23 Cb -0.00 -2.00 -0.08 0.00 -2.06 0.00 0.00 37.83 33.69 1s5e s LYS 23 CO -0.08 -1.05 1.26 0.42 0.10 0.00 0.00 175.35 176.01 1s5e s ILE 24 N -2.97 3.55 0.03 3.79 1.01 -1.26 -4.69 121.20 120.67 1s5e s ILE 24 Ca 0.59 1.21 -0.11 0.00 0.00 0.00 0.00 60.65 62.34 1s5e s ILE 24 Cb -0.14 -3.77 -0.32 0.00 0.01 0.00 0.00 42.46 38.23 1s5e s ILE 24 CO 0.52 0.14 1.00 0.15 0.00 0.00 0.00 174.94 176.76 1s5e h PHE 25 N 5.99 0.76 -3.12 3.97 3.57 -1.28 -3.47 116.94 123.36 1s5e h PHE 25 Ca -0.43 -0.56 -0.12 0.00 3.53 0.00 0.00 57.97 60.39 1s5e h PHE 25 Cb 1.21 -0.03 -0.20 0.00 2.79 0.00 0.00 35.95 39.72 1s5e h PHE 25 CO 0.64 1.47 -0.31 -1.54 -2.23 0.00 0.00 178.31 176.34 1s5e s SER 26 N -7.37 -0.15 -0.04 0.41 1.04 -1.06 -4.98 113.70 101.55 1s5e s SER 26 Ca -0.08 0.02 0.01 0.00 0.48 0.00 0.00 55.95 56.38 1s5e s SER 26 Cb 0.05 0.29 0.02 0.00 0.10 0.00 0.00 66.02 66.49 1s5e s SER 26 CO 0.91 -0.44 -0.03 -0.47 0.98 0.00 0.00 173.24 174.19 1s5e s TYR 27 N -1.39 0.62 -0.04 5.02 5.04 -1.26 -1.77 117.35 123.57 1s5e s TYR 27 Ca -0.13 -0.14 0.04 0.00 -2.44 0.00 0.00 57.07 54.39 1s5e s TYR 27 Cb -0.05 -0.60 -0.00 0.00 0.35 0.00 0.00 41.96 41.66 1s5e s TYR 27 CO 0.04 -0.18 -0.15 0.99 -1.34 0.00 0.00 175.55 174.91 1s5e s THR 28 N 0.99 1.24 0.04 4.34 2.01 0.20 -5.00 115.64 119.46 1s5e s THR 28 Ca -0.10 -0.61 0.02 0.00 0.31 0.00 0.00 61.69 61.31 1s5e s THR 28 Cb -0.14 -1.08 -0.03 0.00 0.01 0.00 0.00 72.50 71.27 1s5e s THR 28 CO -0.01 0.36 -0.06 -1.83 -0.69 0.00 0.00 174.62 172.39 1s5e s GLU 29 N 0.13 0.52 0.01 4.92 -1.05 -1.26 -1.02 118.70 120.94 1s5e s GLU 29 Ca -0.04 -0.81 0.04 0.00 -0.15 0.00 0.00 54.97 54.01 1s5e s GLU 29 Cb -0.11 -0.18 -0.01 0.00 -0.44 0.00 0.00 34.13 33.39 1s5e s GLU 29 CO 0.02 0.02 -0.12 0.45 0.95 0.00 0.00 175.26 176.57 1s5e s SER 30 N -1.77 1.44 0.00 0.83 0.15 -0.89 -5.02 113.70 108.45 1s5e s SER 30 Ca -0.08 -0.30 0.07 0.00 0.70 0.00 0.00 55.95 56.34 1s5e s SER 30 Cb -0.08 -0.13 0.12 0.00 -1.71 0.00 0.00 66.02 64.23 1s5e s SER 30 CO -0.01 0.09 0.94 0.00 1.20 0.00 0.00 173.24 175.46 1s5e n LEU 31 N 2.46 2.08 -4.77 3.45 -0.00 -1.26 -3.18 117.00 115.78 1s5e n LEU 31 Ca -0.15 -1.47 -0.41 0.00 -0.00 0.00 0.00 56.01 53.97 1s5e n LEU 31 Cb 0.56 -0.07 -0.02 0.00 -0.00 0.00 0.00 43.42 43.88 1s5e n LEU 31 CO 0.24 0.48 1.01 0.00 -0.00 0.00 0.00 177.39 179.12 1s5e s ALA 32 N -0.79 3.52 0.04 1.47 0.00 -1.26 -4.81 121.76 119.92 1s5e s ALA 32 Ca 0.12 1.30 -0.35 0.00 0.00 0.00 0.00 51.96 53.03 1s5e s ALA 32 Cb 0.07 -3.50 -0.13 0.00 0.00 0.00 0.00 23.12 19.55 1s5e s ALA 32 CO 0.10 -0.70 1.68 0.41 0.00 0.00 0.00 175.76 177.25 1s5e n GLY 33 N 0.95 1.18 2.87 0.00 0.00 -1.26 -0.56 105.19 108.36 1s5e n GLY 33 Ca 0.01 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.78 1s5e n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5e n LYS 34 N 4.68 -0.06 -2.55 1.61 4.76 -1.26 -4.84 118.16 120.51 1s5e n LYS 34 Ca 0.20 0.01 -0.06 0.00 -2.87 0.00 0.00 58.31 55.59 1s5e n LYS 34 Cb 0.27 -2.86 0.04 0.00 -1.84 0.00 0.00 35.03 30.65 1s5e n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1s5e n ARG 35 N -2.13 2.18 -2.57 1.97 5.12 0.27 -4.97 116.66 116.53 1s5e n ARG 35 Ca 0.00 -3.63 -0.42 0.00 -1.93 0.00 0.00 57.85 51.87 1s5e n ARG 35 Cb 0.01 -1.73 -0.02 0.00 -1.16 0.00 0.00 32.46 29.56 1s5e n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5e s GLU 36 N -3.62 3.75 0.29 5.56 8.01 -1.13 -4.35 118.70 127.22 1s5e s GLU 36 Ca 0.34 -1.49 -0.04 0.00 0.01 0.00 0.00 54.97 53.79 1s5e s GLU 36 Cb 0.35 -5.43 -0.01 0.00 -4.31 0.00 0.00 34.13 24.72 1s5e s GLU 36 CO -0.02 -2.24 0.39 0.00 0.01 0.00 0.00 175.26 173.39 1s5e s MET 37 N 4.67 1.67 0.06 1.61 0.23 -1.19 -4.19 119.30 122.16 1s5e s MET 37 Ca 0.50 -1.64 0.04 0.00 -1.03 0.00 0.00 55.69 53.55 1s5e s MET 37 Cb 0.02 0.40 -0.03 0.00 -1.53 0.00 0.00 34.83 33.69 1s5e s MET 37 CO -0.02 -0.66 -0.11 0.00 -2.03 0.00 0.00 175.02 172.19 1s5e s ALA 38 N -3.54 0.95 -0.05 3.16 0.00 -1.21 -2.09 121.76 118.98 1s5e s ALA 38 Ca 0.31 -0.93 0.02 0.00 0.00 0.00 0.00 51.96 51.36 1s5e s ALA 38 Cb 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 23.12 23.11 1s5e s ALA 38 CO 0.17 0.08 -0.09 0.42 0.00 0.00 0.00 175.76 176.34 1s5e s ILE 39 N -1.41 0.87 0.20 0.00 1.01 -0.19 -1.29 121.20 120.39 1s5e s ILE 39 Ca -0.04 -0.34 0.11 0.00 0.00 0.00 0.00 60.65 60.38 1s5e s ILE 39 Cb -0.09 -0.82 -0.04 0.00 0.01 0.00 0.00 42.46 41.52 1s5e s ILE 39 CO 0.01 0.29 -0.23 0.27 0.00 0.00 0.00 174.94 175.28 1s5e s ILE 40 N 0.66 2.30 0.18 2.92 -4.36 0.06 -0.63 121.20 122.33 1s5e s ILE 40 Ca -0.12 -2.04 0.03 0.00 -0.26 0.00 0.00 60.65 58.27 1s5e s ILE 40 Cb -0.14 -2.10 -0.05 0.00 1.25 0.00 0.00 42.46 41.42 1s5e s ILE 40 CO 0.02 -0.16 -0.05 0.42 0.24 0.00 0.00 174.94 175.42 1s5e s THR 41 N -1.76 1.00 0.38 8.37 -4.23 -0.73 -1.09 115.64 117.58 1s5e s THR 41 Ca 0.21 -2.03 0.08 0.00 -1.18 0.00 0.00 61.69 58.77 1s5e s THR 41 Cb -0.07 -2.05 -0.06 0.00 1.34 0.00 0.00 72.50 71.66 1s5e s THR 41 CO 0.10 -0.57 0.09 -0.36 -0.54 0.00 0.00 174.62 173.33 1s5e s PHE 42 N -3.44 2.58 0.33 3.99 0.40 -0.56 -0.81 117.98 120.47 1s5e s PHE 42 Ca 0.21 -0.53 0.08 0.00 -0.60 0.00 0.00 56.93 56.10 1s5e s PHE 42 Cb 0.04 -1.72 0.79 0.00 0.51 0.00 0.00 43.02 42.64 1s5e s PHE 42 CO 0.03 0.35 1.82 1.57 0.70 0.00 0.00 175.22 179.69 1s5e h LYS 43 N 1.64 0.70 0.00 0.44 5.09 -1.90 -0.08 116.57 122.45 1s5e h LYS 43 Ca -0.43 -0.04 0.00 0.00 0.09 0.00 0.00 60.65 60.27 1s5e h LYS 43 Cb 1.25 -0.16 0.00 0.00 0.10 0.00 0.00 32.23 33.42 1s5e h LYS 43 CO 0.70 0.46 0.00 0.27 -2.09 0.00 0.00 179.45 178.79 1s5e n ASN 44 N -4.65 0.00 0.00 7.07 2.04 -1.26 -4.88 115.26 113.58 1s5e n ASN 44 Ca 0.21 -1.09 0.00 0.00 -0.44 0.00 0.00 54.58 53.26 1s5e n ASN 44 Cb 0.55 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.80 1s5e n ASN 44 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1s5e n GLY 45 N 0.52 1.84 3.66 4.83 0.00 -0.04 -5.04 105.19 110.95 1s5e n GLY 45 Ca 0.13 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.69 1s5e n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5e n ALA 46 N -1.44 0.87 -2.70 4.61 0.00 -1.26 -4.73 120.51 115.86 1s5e n ALA 46 Ca 0.00 0.43 -0.25 0.00 0.00 0.00 0.00 53.44 53.62 1s5e n ALA 46 Cb 0.00 -2.25 -0.16 0.00 0.00 0.00 0.00 19.45 17.04 1s5e n ALA 46 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1s5e s THR 47 N 0.13 1.37 0.02 0.00 2.01 -1.26 -1.50 115.64 116.41 1s5e s THR 47 Ca 0.71 -0.71 -0.00 0.00 0.31 0.00 0.00 61.69 62.00 1s5e s THR 47 Cb -0.69 -1.16 -0.02 0.00 0.01 0.00 0.00 72.50 70.64 1s5e s THR 47 CO 0.48 0.39 -0.02 -0.36 -0.69 0.00 0.00 174.62 174.41 1s5e s PHE 48 N -0.19 0.24 0.19 4.92 0.08 -0.25 -3.95 117.98 119.03 1s5e s PHE 48 Ca 0.02 -0.50 0.10 0.00 0.12 0.00 0.00 56.93 56.67 1s5e s PHE 48 Cb -0.09 -0.18 -0.04 0.00 -0.57 0.00 0.00 43.02 42.14 1s5e s PHE 48 CO 0.01 -0.18 -0.20 1.14 -0.10 0.00 0.00 175.22 175.88 1s5e s GLN 49 N -1.40 1.42 -0.28 0.44 -2.07 -0.54 -0.76 119.66 116.47 1s5e s GLN 49 Ca -0.15 -1.51 -0.10 0.00 -1.82 0.00 0.00 55.36 51.77 1s5e s GLN 49 Cb -0.10 -1.55 -0.04 0.00 -1.09 0.00 0.00 33.01 30.24 1s5e s GLN 49 CO -0.01 0.32 0.16 0.08 -1.32 0.00 0.00 175.29 174.52 1s5e s VAL 50 N -2.05 4.97 0.62 3.63 1.01 -0.41 -0.44 120.40 127.73 1s5e s VAL 50 Ca 0.20 -0.03 -0.18 0.00 0.00 0.00 0.00 61.98 61.97 1s5e s VAL 50 Cb -0.06 -3.40 -0.02 0.00 0.00 0.00 0.00 36.38 32.90 1s5e s VAL 50 CO 0.09 0.22 1.19 -1.61 0.00 0.00 0.00 175.10 174.99 1s5e s GLU 51 N 1.70 2.85 0.23 2.72 2.02 -1.26 -3.29 118.70 123.67 1s5e s GLU 51 Ca 0.06 1.74 -0.32 0.00 0.02 0.00 0.00 54.97 56.48 1s5e s GLU 51 Cb -0.16 -1.92 -0.13 0.00 0.10 0.00 0.00 34.13 32.01 1s5e s GLU 51 CO 0.09 -1.28 1.48 0.28 0.02 0.00 0.00 175.26 175.85 1s5e n VAL 52 N -1.84 0.70 -1.73 2.63 0.31 -1.26 -4.88 118.33 112.26 1s5e n VAL 52 Ca 0.13 -0.17 -0.42 0.00 -0.01 0.00 0.00 64.34 63.87 1s5e n VAL 52 Cb 0.50 -1.57 -0.02 0.00 -0.91 0.00 0.00 33.84 31.84 1s5e n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1s5e n PRO 53 N 2.45 2.73 -0.75 5.55 -0.02 -1.26 -4.94 135.00 138.76 1s5e n PRO 53 Ca 0.13 0.98 0.00 0.00 -2.02 0.00 0.00 63.50 62.59 1s5e n PRO 53 Cb 0.32 -2.80 0.00 0.00 -0.02 0.00 0.00 33.50 31.00 1s5e n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5e n GLY 54 N 3.19 3.16 0.24 -1.23 0.00 -1.26 -5.03 105.19 104.26 1s5e n GLY 54 Ca 0.13 -1.12 0.16 0.00 0.00 0.00 0.00 46.02 45.19 1s5e n GLY 54 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1s5e h SER 55 N 0.00 0.00 0.27 1.61 4.64 -2.03 -1.08 113.55 116.96 1s5e h SER 55 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1s5e h SER 55 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1s5e h SER 55 CO 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.96 1s5e n GLN 56 N -2.72 0.67 -4.58 4.77 0.00 -1.26 -4.77 117.38 109.49 1s5e n GLN 56 Ca -0.00 0.01 -0.34 0.00 0.00 0.00 0.00 57.00 56.67 1s5e n GLN 56 Cb 0.17 -1.50 -0.11 0.00 0.00 0.00 0.00 30.24 28.80 1s5e n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1s5e s HIS 57 N -2.29 2.96 0.48 2.61 3.76 -0.41 -5.13 115.29 117.27 1s5e s HIS 57 Ca 0.36 -0.05 -0.01 0.00 -0.15 0.00 0.00 55.06 55.21 1s5e s HIS 57 Cb 0.20 -1.76 -0.00 0.00 1.11 0.00 0.00 32.58 32.12 1s5e s HIS 57 CO 0.39 0.26 0.71 0.96 -0.85 0.00 0.00 174.74 176.21 1s5e s ILE 58 N -0.57 3.94 0.26 0.60 -4.36 -1.26 -4.89 121.20 114.92 1s5e s ILE 58 Ca 0.09 -0.40 -0.02 0.00 -0.26 0.00 0.00 60.65 60.06 1s5e s ILE 58 Cb -0.12 -3.48 0.24 0.00 1.25 0.00 0.00 42.46 40.35 1s5e s ILE 58 CO 0.02 -0.36 1.81 0.44 0.24 0.00 0.00 174.94 177.09 1s5e h ASP 59 N 0.29 0.73 -0.00 4.36 3.32 -2.00 0.23 116.42 123.35 1s5e h ASP 59 Ca -0.46 0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.64 1s5e h ASP 59 Cb 1.25 -0.09 -0.00 0.00 0.22 0.00 0.00 39.33 40.72 1s5e h ASP 59 CO 0.58 0.40 0.00 0.77 -1.72 0.00 0.00 179.24 179.27 1s5e h SER 60 N 0.83 0.00 1.20 6.45 4.64 -2.05 -1.70 113.55 122.92 1s5e h SER 60 Ca 0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.76 1s5e h SER 60 Cb 0.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.53 1s5e h SER 60 CO -0.27 0.00 -0.26 0.00 -0.87 0.00 0.00 176.83 175.43 1s5e n GLN 61 N -3.21 0.26 -0.01 4.77 6.02 0.79 -4.30 117.38 121.69 1s5e n GLN 61 Ca -0.03 0.15 -0.11 0.00 -0.01 0.00 0.00 57.00 57.00 1s5e n GLN 61 Cb 0.08 -1.74 -0.06 0.00 1.02 0.00 0.00 30.24 29.53 1s5e n GLN 61 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1s5e h LYS 62 N 0.00 0.15 -0.20 -1.09 1.79 -1.34 -0.14 116.57 115.75 1s5e h LYS 62 Ca 0.00 -0.02 -0.09 0.00 -2.18 0.00 0.00 60.65 58.36 1s5e h LYS 62 Cb 0.73 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 31.34 1s5e h LYS 62 CO 0.00 0.21 -0.28 0.87 -1.08 0.00 0.00 179.45 179.17 1s5e h LYS 63 N 0.05 0.38 -0.14 3.15 6.56 -1.77 -2.79 116.57 122.01 1s5e h LYS 63 Ca 0.04 -0.14 -0.10 0.00 -1.06 0.00 0.00 60.65 59.38 1s5e h LYS 63 Cb 0.11 -0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 31.73 1s5e h LYS 63 CO -0.00 0.63 -0.37 0.00 -2.06 0.00 0.00 179.45 177.64 1s5e h ALA 64 N 1.37 1.11 -0.36 3.86 0.00 -1.58 -0.27 119.26 123.39 1s5e h ALA 64 Ca 0.05 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.56 1s5e h ALA 64 Cb 0.67 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 1s5e h ALA 64 CO 0.05 0.58 0.19 0.82 0.00 0.00 0.00 179.25 180.89 1s5e h ILE 65 N 0.26 1.15 -0.48 0.00 2.04 -0.79 0.31 117.51 119.99 1s5e h ILE 65 Ca 0.03 -0.38 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 1s5e h ILE 65 Cb 0.78 0.74 -0.02 0.00 -0.74 0.00 0.00 36.82 37.58 1s5e h ILE 65 CO 0.06 0.15 0.23 -0.33 0.00 0.00 0.00 178.15 178.26 1s5e h GLU 66 N 0.45 0.69 -0.74 2.37 4.39 -1.25 -2.44 114.58 118.06 1s5e h GLU 66 Ca 0.13 -0.10 0.04 0.00 0.34 0.00 0.00 59.36 59.76 1s5e h GLU 66 Cb 0.07 -0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.54 1s5e h GLU 66 CO -0.02 0.58 0.45 -0.09 -1.16 0.00 0.00 179.01 178.77 1s5e h ARG 67 N 0.63 0.85 -0.69 2.33 2.43 -0.83 -2.24 114.38 116.85 1s5e h ARG 67 Ca 0.16 -0.05 -0.06 0.00 -0.81 0.00 0.00 59.98 59.22 1s5e h ARG 67 Cb 0.12 -0.19 -0.03 0.00 -0.42 0.00 0.00 29.97 29.44 1s5e h ARG 67 CO -0.02 0.56 0.20 1.98 -1.51 0.00 0.00 179.97 181.18 1s5e h MET 68 N 0.87 1.08 -0.72 0.20 4.05 -0.57 0.05 114.93 119.90 1s5e h MET 68 Ca 0.30 -0.24 -0.06 0.00 -0.28 0.00 0.00 59.70 59.43 1s5e h MET 68 Cb 0.07 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 30.68 1s5e h MET 68 CO -0.13 0.94 0.21 0.87 0.23 0.00 0.00 176.91 179.03 1s5e h LYS 69 N 1.04 1.12 -0.84 0.39 1.57 -1.12 -0.86 116.57 117.86 1s5e h LYS 69 Ca 0.22 -0.25 0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1s5e h LYS 69 Cb 0.32 -0.16 -0.04 0.00 0.08 0.00 0.00 32.23 32.43 1s5e h LYS 69 CO -0.00 0.97 0.56 -0.44 -0.57 0.00 0.00 179.45 179.96 1s5e h ASP 70 N 1.06 0.96 -0.40 0.86 3.32 -0.80 -1.59 116.42 119.83 1s5e h ASP 70 Ca 0.23 -0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.19 1s5e h ASP 70 Cb 0.32 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.62 1s5e h ASP 70 CO -0.00 0.69 0.01 0.74 -1.72 0.00 0.00 179.24 178.96 1s5e h THR 71 N 1.14 1.26 -0.48 0.35 2.02 -0.50 -1.95 112.91 114.75 1s5e h THR 71 Ca 0.31 -0.99 -0.07 0.00 0.77 0.00 0.00 66.41 66.43 1s5e h THR 71 Cb -0.12 1.12 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 1s5e h THR 71 CO -0.07 0.33 0.04 -0.07 0.37 0.00 0.00 175.52 176.13 1s5e h LEU 72 N 0.52 0.79 -0.08 2.58 3.38 -1.08 0.29 115.31 121.72 1s5e h LEU 72 Ca 0.11 -0.28 0.03 0.00 0.09 0.00 0.00 57.88 57.83 1s5e h LEU 72 Cb 0.46 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.96 1s5e h LEU 72 CO 0.02 0.88 -0.13 -0.09 0.09 0.00 0.00 178.44 179.21 1s5e h ARG 73 N 0.68 -0.17 -0.07 1.13 2.43 -1.18 -0.86 114.38 116.33 1s5e h ARG 73 Ca 0.14 0.01 -0.15 0.00 -0.81 0.00 0.00 59.98 59.18 1s5e h ARG 73 Cb 0.45 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.02 1s5e h ARG 73 CO 0.02 -0.12 -0.60 0.97 -1.51 0.00 0.00 179.97 178.73 1s5e h ILE 74 N -0.18 1.38 -0.56 1.20 6.09 -1.27 -1.05 117.51 123.12 1s5e h ILE 74 Ca 0.07 -1.97 -0.02 0.00 -1.37 0.00 0.00 64.86 61.57 1s5e h ILE 74 Cb 0.28 2.00 -0.03 0.00 0.47 0.00 0.00 36.82 39.54 1s5e h ILE 74 CO -0.19 0.58 0.28 0.00 -3.07 0.00 0.00 178.15 175.76 1s5e h ALA 75 N 1.19 0.72 0.03 0.18 0.00 -0.83 -1.23 119.26 119.32 1s5e h ALA 75 Ca -0.01 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1s5e h ALA 75 Cb 1.10 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1s5e h ALA 75 CO 0.09 0.27 -0.01 -0.92 0.00 0.00 0.00 179.25 178.68 1s5e h TYR 76 N 0.75 -0.03 0.00 0.00 3.20 -0.94 -1.75 116.97 118.20 1s5e h TYR 76 Ca 0.19 -0.00 -0.05 0.00 3.14 0.00 0.00 58.73 62.02 1s5e h TYR 76 Cb 0.09 0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.37 1s5e h TYR 76 CO -0.01 0.02 -0.22 -0.07 -1.64 0.00 0.00 178.16 176.24 1s5e h LEU 77 N -0.08 0.00 -1.73 2.82 4.07 -0.94 -2.65 115.31 116.79 1s5e h LEU 77 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1s5e h LEU 77 Cb 0.07 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.81 1s5e h LEU 77 CO 0.01 0.22 0.00 0.35 -1.08 0.00 0.00 178.44 177.94 1s5e n THR 78 N -3.52 0.01 -2.41 0.22 -2.24 -0.48 -4.97 114.28 100.89 1s5e n THR 78 Ca -0.01 -0.45 -0.20 0.00 -2.27 0.00 0.00 64.05 61.12 1s5e n THR 78 Cb 0.38 1.28 -0.01 0.00 -2.10 0.00 0.00 70.33 69.89 1s5e n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5e n GLU 79 N 1.11 -1.77 -2.06 -0.78 1.02 -0.93 -4.94 120.64 112.29 1s5e n GLU 79 Ca 0.15 0.96 -0.41 0.00 -0.02 0.00 0.00 57.16 57.84 1s5e n GLU 79 Cb 0.55 -5.62 -0.02 0.00 -0.02 0.00 0.00 31.44 26.32 1s5e n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5e s ALA 80 N -2.99 3.59 -0.05 0.62 0.00 -0.70 -4.71 121.76 117.52 1s5e s ALA 80 Ca 0.00 1.28 -0.30 0.00 0.00 0.00 0.00 51.96 52.94 1s5e s ALA 80 Cb -0.00 -3.53 -0.05 0.00 0.00 0.00 0.00 23.12 19.54 1s5e s ALA 80 CO 0.00 -0.69 1.54 0.21 0.00 0.00 0.00 175.76 176.82 1s5e s LYS 81 N -0.55 4.21 -0.17 0.00 2.20 -1.26 -4.28 119.74 119.89 1s5e s LYS 81 Ca 0.57 2.08 -0.24 0.00 -0.36 0.00 0.00 55.97 58.02 1s5e s LYS 81 Cb -0.41 -3.83 -0.02 0.00 -1.51 0.00 0.00 37.83 32.06 1s5e s LYS 81 CO 0.44 -0.76 0.75 0.08 -0.36 0.00 0.00 175.35 175.50 1s5e s VAL 82 N 3.48 4.94 -0.04 4.02 1.01 0.18 -3.33 120.40 130.67 1s5e s VAL 82 Ca 0.69 1.46 -0.00 0.00 0.00 0.00 0.00 61.98 64.13 1s5e s VAL 82 Cb -0.32 -4.06 -0.00 0.00 0.00 0.00 0.00 36.38 32.00 1s5e s VAL 82 CO 0.27 0.08 0.02 -0.08 0.00 0.00 0.00 175.10 175.38 1s5e h GLU 83 N 7.33 -0.01 -4.71 2.72 4.81 -1.13 0.17 114.58 123.76 1s5e h GLU 83 Ca -0.31 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 58.63 1s5e h GLU 83 Cb 1.14 0.00 -0.20 0.00 0.63 0.00 0.00 28.75 30.32 1s5e h GLU 83 CO 0.81 -0.00 -0.73 0.15 -0.73 0.00 0.00 179.01 178.50 1s5e s LYS 84 N -1.24 0.64 -0.04 1.92 1.02 -1.15 -0.56 119.74 120.33 1s5e s LYS 84 Ca -0.00 -0.92 0.06 0.00 0.02 0.00 0.00 55.97 55.13 1s5e s LYS 84 Cb 0.00 -0.37 -0.02 0.00 -0.52 0.00 0.00 37.83 36.92 1s5e s LYS 84 CO 0.00 0.06 -0.21 -0.51 -0.92 0.00 0.00 175.35 173.77 1s5e s LEU 85 N -1.93 2.34 -0.20 3.17 1.43 -0.08 -1.23 118.68 122.18 1s5e s LEU 85 Ca -0.04 -0.36 -0.12 0.00 -1.03 0.00 0.00 54.13 52.58 1s5e s LEU 85 Cb -0.07 -1.44 -0.05 0.00 0.03 0.00 0.00 46.19 44.67 1s5e s LEU 85 CO -0.00 0.31 0.23 0.00 0.23 0.00 0.00 176.35 177.12 1s5e s VAL 87 N 0.76 0.91 -0.26 0.00 -7.23 -0.07 -0.32 120.40 114.20 1s5e s VAL 87 Ca 0.12 -1.76 -0.27 0.00 -1.81 0.00 0.00 61.98 58.26 1s5e s VAL 87 Cb -0.13 -1.49 0.00 0.00 0.56 0.00 0.00 36.38 35.33 1s5e s VAL 87 CO 0.03 -0.66 0.93 0.26 -0.31 0.00 0.00 175.10 175.36 1s5e s TRP 88 N -2.82 3.28 -1.30 2.82 0.51 0.52 -1.42 118.94 120.53 1s5e s TRP 88 Ca 0.08 1.22 0.19 0.00 -2.12 0.00 0.00 56.10 55.47 1s5e s TRP 88 Cb -0.00 -3.24 0.67 0.00 -0.81 0.00 0.00 33.47 30.09 1s5e s TRP 88 CO -0.01 -0.50 1.58 0.27 -0.51 0.00 0.00 176.95 177.77 1s5e n ASN 89 N 6.26 4.41 -1.47 2.95 0.23 -0.05 -1.85 115.26 125.75 1s5e n ASN 89 Ca 0.08 -2.32 0.07 0.00 -0.53 0.00 0.00 54.58 51.88 1s5e n ASN 89 Cb 0.47 -0.53 0.31 0.00 -2.08 0.00 0.00 39.78 37.95 1s5e n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5e n ASN 90 N 1.16 4.33 -4.34 0.53 6.94 -1.26 -4.89 115.26 117.75 1s5e n ASN 90 Ca 0.24 -2.51 -0.22 0.00 -0.02 0.00 0.00 54.58 52.07 1s5e n ASN 90 Cb 0.79 -0.57 -0.11 0.00 -2.36 0.00 0.00 39.78 37.53 1s5e n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5e s LYS 91 N -2.03 1.28 -0.10 -3.83 -0.14 -1.25 -5.10 119.74 108.57 1s5e s LYS 91 Ca 0.43 -1.40 -0.01 0.00 -1.36 0.00 0.00 55.97 53.63 1s5e s LYS 91 Cb 0.30 -1.36 0.03 0.00 -1.68 0.00 0.00 37.83 35.11 1s5e s LYS 91 CO 0.18 0.28 -0.04 0.99 -0.76 0.00 0.00 175.35 176.00 1s5e s THR 92 N -1.99 0.74 1.01 2.17 2.01 -1.26 -2.83 115.64 115.48 1s5e s THR 92 Ca 0.16 -0.15 -0.12 0.00 0.31 0.00 0.00 61.69 61.89 1s5e s THR 92 Cb -0.06 -0.85 0.20 0.00 0.01 0.00 0.00 72.50 71.80 1s5e s THR 92 CO 0.07 0.28 1.08 -2.16 -0.69 0.00 0.00 174.62 173.20 1s5e s PRO 93 N 1.82 0.30 0.27 4.92 0.04 -1.26 -5.05 135.00 136.04 1s5e s PRO 93 Ca 0.04 0.78 -0.30 0.00 0.04 0.00 0.00 61.00 61.56 1s5e s PRO 93 Cb -0.13 -1.70 -0.13 0.00 0.04 0.00 0.00 34.50 32.58 1s5e s PRO 93 CO -0.07 -2.88 1.35 0.72 0.04 0.00 0.00 177.00 176.16 1s5e n HIS 94 N -4.32 2.13 -3.58 0.56 8.25 -1.13 -4.54 115.22 112.60 1s5e n HIS 94 Ca 0.06 0.48 -0.36 0.00 -0.26 0.00 0.00 57.72 57.63 1s5e n HIS 94 Cb 0.55 -2.43 -0.08 0.00 1.12 0.00 0.00 29.99 29.15 1s5e n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5e s ALA 95 N -0.38 3.61 0.06 -1.41 0.00 -0.77 -1.46 121.76 121.41 1s5e s ALA 95 Ca 0.64 -0.57 -0.31 0.00 0.00 0.00 0.00 51.96 51.73 1s5e s ALA 95 Cb -0.63 -2.36 -0.06 0.00 0.00 0.00 0.00 23.12 20.07 1s5e s ALA 95 CO 0.53 0.03 1.20 0.42 0.00 0.00 0.00 175.76 177.95 1s5e s ILE 96 N 0.60 4.02 -0.15 0.00 1.01 0.42 -0.36 121.20 126.75 1s5e s ILE 96 Ca 0.14 1.46 0.08 0.00 0.00 0.00 0.00 60.65 62.32 1s5e s ILE 96 Cb -0.13 -3.93 -0.15 0.00 0.01 0.00 0.00 42.46 38.26 1s5e s ILE 96 CO 0.03 0.12 -0.03 0.00 0.00 0.00 0.00 174.94 175.06 1s5e n ALA 97 N 3.89 1.65 -3.36 9.38 0.00 0.56 -4.82 120.51 127.82 1s5e n ALA 97 Ca 0.09 -0.84 -0.12 0.00 0.00 0.00 0.00 53.44 52.57 1s5e n ALA 97 Cb 0.46 0.01 -0.03 0.00 0.00 0.00 0.00 19.45 19.90 1s5e n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5e s ALA 98 N -2.33 -1.50 0.02 0.00 0.00 -0.86 -4.97 121.76 112.10 1s5e s ALA 98 Ca -0.13 0.48 0.02 0.00 0.00 0.00 0.00 51.96 52.33 1s5e s ALA 98 Cb 0.05 0.77 -0.01 0.00 0.00 0.00 0.00 23.12 23.93 1s5e s ALA 98 CO 0.50 -0.71 -0.06 -1.50 0.00 0.00 0.00 175.76 173.99 1s5e s ILE 99 N -3.50 0.43 -0.04 0.00 2.07 -1.26 -1.09 121.20 117.80 1s5e s ILE 99 Ca 0.00 -0.62 0.04 0.00 -1.41 0.00 0.00 60.65 58.67 1s5e s ILE 99 Cb -0.01 -0.44 -0.00 0.00 0.13 0.00 0.00 42.46 42.14 1s5e s ILE 99 CO -0.11 -0.14 -0.18 -0.94 -1.91 0.00 0.00 174.94 171.67 1s5e s SER 100 N -0.82 2.22 -0.07 4.50 1.04 -0.37 -5.02 113.70 115.18 1s5e s SER 100 Ca -0.04 -0.36 0.05 0.00 0.48 0.00 0.00 55.95 56.07 1s5e s SER 100 Cb -0.06 -0.61 -0.01 0.00 0.10 0.00 0.00 66.02 65.44 1s5e s SER 100 CO 0.00 0.16 -0.21 -0.04 0.98 0.00 0.00 173.24 174.13 1s5e s MET 101 N 0.01 2.70 -0.02 4.02 -1.94 -1.26 -0.69 119.30 122.12 1s5e s MET 101 Ca -0.04 -0.83 -0.29 0.00 -1.71 0.00 0.00 55.69 52.83 1s5e s MET 101 Cb -0.12 -2.29 0.09 0.00 2.01 0.00 0.00 34.83 34.53 1s5e s MET 101 CO 0.02 0.39 0.76 0.00 -0.01 0.00 0.00 175.02 176.18 1s5e s ALA 102 N -0.16 -1.77 -2.00 3.03 0.00 -1.21 -4.87 121.76 114.78 1s5e s ALA 102 Ca -0.03 1.13 0.27 0.00 0.00 0.00 0.00 51.96 53.34 1s5e s ALA 102 Cb -0.14 0.13 1.62 0.00 0.00 0.00 0.00 23.12 24.74 1s5e s ALA 102 CO 0.04 -0.50 1.97 0.09 0.00 0.00 0.00 175.76 177.35