#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5c s PRO 2 N 0.00 4.08 0.32 -2.82 0.04 -1.26 -4.98 135.00 130.38 1s5c s PRO 2 Ca 0.00 1.66 0.24 0.00 0.04 0.00 0.00 61.00 62.94 1s5c s PRO 2 Cb 0.00 -2.58 0.39 0.00 0.04 0.00 0.00 34.50 32.35 1s5c s PRO 2 CO 0.00 -0.25 1.53 1.96 0.04 0.00 0.00 177.00 180.27 1s5c h GLN 3 N 2.51 0.00 0.00 4.56 7.50 -2.01 -3.47 115.11 124.19 1s5c h GLN 3 Ca -0.48 0.00 0.00 0.00 0.50 0.00 0.00 58.65 58.67 1s5c h GLN 3 Cb 1.23 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.76 1s5c h GLN 3 CO 0.62 0.00 0.01 0.27 -1.50 0.00 0.00 178.83 178.23 1s5c n ASN 4 N -2.75 -0.05 0.08 1.46 0.23 -1.26 -5.06 115.26 107.91 1s5c n ASN 4 Ca 0.04 -1.03 -0.10 0.00 -0.53 0.00 0.00 54.58 52.95 1s5c n ASN 4 Cb 0.50 0.08 -0.03 0.00 -2.08 0.00 0.00 39.78 38.25 1s5c n ASN 4 CO 0.00 0.00 0.00 -0.29 -0.93 0.00 0.00 177.26 176.04 1s5c h ILE 5 N 1.02 1.49 -0.27 1.53 2.10 -1.97 -2.73 117.51 118.69 1s5c h ILE 5 Ca -0.01 -2.68 -0.17 0.00 1.08 0.00 0.00 64.86 63.08 1s5c h ILE 5 Cb 0.03 2.53 -0.00 0.00 -1.09 0.00 0.00 36.82 38.28 1s5c h ILE 5 CO 0.01 0.78 -0.52 0.74 -1.08 0.00 0.00 178.15 178.08 1s5c h THR 6 N 0.12 1.29 -0.33 2.19 2.02 -1.99 -2.07 112.91 114.13 1s5c h THR 6 Ca -0.06 -1.72 -0.01 0.00 0.77 0.00 0.00 66.41 65.39 1s5c h THR 6 Cb 1.58 1.64 -0.02 0.00 -1.74 0.00 0.00 68.15 69.61 1s5c h THR 6 CO 0.15 0.55 0.17 0.44 0.37 0.00 0.00 175.52 177.20 1s5c h ASP 7 N 0.60 0.42 -0.79 4.18 5.19 -1.98 -2.75 116.42 121.29 1s5c h ASP 7 Ca 0.02 -0.10 0.02 0.00 -0.62 0.00 0.00 57.03 56.34 1s5c h ASP 7 Cb 1.10 -0.11 -0.04 0.00 0.18 0.00 0.00 39.33 40.46 1s5c h ASP 7 CO 0.11 0.40 0.52 0.25 -3.12 0.00 0.00 179.24 177.40 1s5c h LEU 8 N 0.40 0.88 -0.47 1.55 6.46 -1.28 -2.58 115.31 120.27 1s5c h LEU 8 Ca 0.11 -0.02 -0.17 0.00 -0.12 0.00 0.00 57.88 57.68 1s5c h LEU 8 Cb 0.09 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 39.79 1s5c h LEU 8 CO -0.02 0.63 -0.69 0.00 -0.62 0.00 0.00 178.44 177.74 1s5c n ALA 10 N -2.50 1.55 0.16 0.00 0.00 -0.98 -2.75 120.51 116.00 1s5c n ALA 10 Ca -0.04 -0.04 0.05 0.00 0.00 0.00 0.00 53.44 53.41 1s5c n ALA 10 Cb 0.68 -1.19 0.13 0.00 0.00 0.00 0.00 19.45 19.06 1s5c n ALA 10 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1s5c h GLU 11 N 0.00 0.00 -6.25 0.00 5.08 -1.48 -3.46 114.58 108.47 1s5c h GLU 11 Ca 0.00 0.00 -0.63 0.00 -1.00 0.00 0.00 59.36 57.73 1s5c h GLU 11 Cb 0.21 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 29.36 1s5c h GLU 11 CO 0.00 0.41 -0.62 0.71 -1.00 0.00 0.00 179.01 178.51 1s5c s TYR 12 N -3.13 3.09 0.50 4.33 1.51 -1.11 -5.12 117.35 117.41 1s5c s TYR 12 Ca 0.03 0.01 -0.14 0.00 -1.01 0.00 0.00 57.07 55.97 1s5c s TYR 12 Cb 0.08 -1.56 -0.07 0.00 -0.11 0.00 0.00 41.96 40.30 1s5c s TYR 12 CO 0.72 0.51 0.93 -1.01 -1.11 0.00 0.00 175.55 175.58 1s5c s HIS 13 N -1.44 3.49 -0.97 2.71 3.76 -1.26 -4.32 115.29 117.26 1s5c s HIS 13 Ca 0.28 1.30 -0.03 0.00 -0.15 0.00 0.00 55.06 56.46 1s5c s HIS 13 Cb -0.11 -2.67 0.00 0.00 1.11 0.00 0.00 32.58 30.91 1s5c s HIS 13 CO 0.21 -0.34 0.83 0.09 -0.85 0.00 0.00 174.74 174.67 1s5c n ASN 14 N -1.69 -3.54 -4.18 1.40 4.13 -1.26 -4.99 115.26 105.13 1s5c n ASN 14 Ca 0.05 -0.44 -0.11 0.00 1.68 0.00 0.00 54.58 55.76 1s5c n ASN 14 Cb 0.54 -3.99 -0.10 0.00 -1.54 0.00 0.00 39.78 34.69 1s5c n ASN 14 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1s5c s THR 15 N -3.26 0.35 0.04 3.41 -4.23 -1.26 -2.05 115.64 108.64 1s5c s THR 15 Ca 0.20 -1.92 -0.27 0.00 -1.18 0.00 0.00 61.69 58.52 1s5c s THR 15 Cb -0.09 -1.99 0.08 0.00 1.34 0.00 0.00 72.50 71.84 1s5c s THR 15 CO 0.56 -0.56 0.70 0.00 -0.54 0.00 0.00 174.62 174.78 1s5c s GLN 16 N -3.97 1.08 -0.18 3.99 -2.07 -0.88 -4.87 119.66 112.75 1s5c s GLN 16 Ca 0.21 -0.15 -0.20 0.00 -1.82 0.00 0.00 55.36 53.41 1s5c s GLN 16 Cb 0.07 0.50 -0.03 0.00 -1.09 0.00 0.00 33.01 32.46 1s5c s GLN 16 CO 0.01 -0.42 0.58 0.42 -1.32 0.00 0.00 175.29 174.55 1s5c s ILE 17 N -2.58 5.07 -0.22 3.63 -1.09 -1.26 -1.91 121.20 122.84 1s5c s ILE 17 Ca -0.03 1.09 -0.09 0.00 -2.23 0.00 0.00 60.65 59.40 1s5c s ILE 17 Cb -0.01 -3.90 -0.04 0.00 -1.58 0.00 0.00 42.46 36.93 1s5c s ILE 17 CO -0.04 0.17 0.10 -1.00 -1.23 0.00 0.00 174.94 172.94 1s5c s HIS 18 N 1.61 3.23 -0.46 3.97 3.76 -0.67 -4.99 115.29 121.74 1s5c s HIS 18 Ca 0.27 0.02 -0.09 0.00 -0.15 0.00 0.00 55.06 55.11 1s5c s HIS 18 Cb -0.16 -2.19 0.11 0.00 1.11 0.00 0.00 32.58 31.45 1s5c s HIS 18 CO 0.11 0.00 0.33 0.99 -0.85 0.00 0.00 174.74 175.31 1s5c s THR 19 N 0.93 4.26 -0.09 1.30 2.01 -1.26 -1.91 115.64 120.88 1s5c s THR 19 Ca 0.05 -1.67 -0.05 0.00 0.31 0.00 0.00 61.69 60.33 1s5c s THR 19 Cb -0.14 -3.75 -0.02 0.00 0.01 0.00 0.00 72.50 68.61 1s5c s THR 19 CO 0.03 -0.71 -0.10 -0.07 -0.69 0.00 0.00 174.62 173.08 1s5c h LEU 20 N 8.46 0.00 -2.50 4.42 -0.00 -1.58 -3.49 115.31 120.62 1s5c h LEU 20 Ca -0.22 0.00 -0.47 0.00 -0.00 0.00 0.00 57.88 57.19 1s5c h LEU 20 Cb 1.08 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.75 1s5c h LEU 20 CO 0.84 0.46 -0.91 0.59 -0.00 0.00 0.00 178.44 179.43 1s5c n ASN 21 N -3.76 -2.47 -3.75 -0.43 3.02 -0.11 -5.02 115.26 102.74 1s5c n ASN 21 Ca -0.04 -1.01 -0.11 0.00 -0.03 0.00 0.00 54.58 53.38 1s5c n ASN 21 Cb 0.15 -3.18 -0.07 0.00 -0.61 0.00 0.00 39.78 36.07 1s5c n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1s5c s ASP 22 N -3.98 -0.11 0.93 6.41 2.15 -1.19 -4.92 116.67 115.96 1s5c s ASP 22 Ca 0.21 -0.26 -0.10 0.00 0.43 0.00 0.00 52.55 52.83 1s5c s ASP 22 Cb -0.08 0.37 0.15 0.00 -0.30 0.00 0.00 42.92 43.06 1s5c s ASP 22 CO 0.88 -0.65 1.12 2.29 -0.17 0.00 0.00 175.17 178.63 1s5c n LYS 23 N 0.42 -0.55 -2.37 4.34 2.85 -1.26 -1.78 118.16 119.81 1s5c n LYS 23 Ca -0.18 -0.10 -0.42 0.00 -1.05 0.00 0.00 58.31 56.56 1s5c n LYS 23 Cb 0.60 -2.35 -0.03 0.00 -0.65 0.00 0.00 35.03 32.60 1s5c n LYS 23 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 1s5c s ILE 24 N -2.62 4.11 0.15 0.58 1.01 -1.26 -4.74 121.20 118.42 1s5c s ILE 24 Ca 0.67 1.41 -0.11 0.00 0.00 0.00 0.00 60.65 62.62 1s5c s ILE 24 Cb -0.23 -3.91 -0.02 0.00 0.01 0.00 0.00 42.46 38.31 1s5c s ILE 24 CO 0.59 -0.05 1.51 0.15 0.00 0.00 0.00 174.94 177.14 1s5c h PHE 25 N 7.91 1.12 -3.04 3.97 3.57 -1.38 -3.46 116.94 125.63 1s5c h PHE 25 Ca -0.33 -0.30 -0.21 0.00 3.53 0.00 0.00 57.97 60.67 1s5c h PHE 25 Cb 1.15 -0.25 -0.31 0.00 2.79 0.00 0.00 35.95 39.33 1s5c h PHE 25 CO 0.77 1.12 -0.51 -1.54 -2.23 0.00 0.00 178.31 175.92 1s5c s SER 26 N -6.74 -0.14 -0.21 0.41 1.04 -1.11 -4.97 113.70 101.97 1s5c s SER 26 Ca -0.11 0.50 -0.05 0.00 0.48 0.00 0.00 55.95 56.77 1s5c s SER 26 Cb 0.12 0.41 -0.02 0.00 0.10 0.00 0.00 66.02 66.63 1s5c s SER 26 CO 0.87 -0.17 -0.01 -0.47 0.98 0.00 0.00 173.24 174.44 1s5c s TYR 27 N 1.42 3.01 -0.04 5.02 5.04 -1.26 -1.54 117.35 128.99 1s5c s TYR 27 Ca -0.08 -0.64 0.06 0.00 -2.44 0.00 0.00 57.07 53.97 1s5c s TYR 27 Cb -0.11 -2.10 -0.01 0.00 0.35 0.00 0.00 41.96 40.09 1s5c s TYR 27 CO -0.08 -0.37 -0.21 0.99 -1.34 0.00 0.00 175.55 174.54 1s5c s THR 28 N 1.24 1.69 0.01 4.34 2.01 -0.11 -5.01 115.64 119.81 1s5c s THR 28 Ca 0.03 -0.88 0.00 0.00 0.31 0.00 0.00 61.69 61.15 1s5c s THR 28 Cb -0.15 -1.42 -0.01 0.00 0.01 0.00 0.00 72.50 70.93 1s5c s THR 28 CO 0.00 0.48 -0.02 -0.70 -0.69 0.00 0.00 174.62 173.70 1s5c s GLU 29 N -0.23 0.15 -0.02 4.92 2.12 -1.26 -1.29 118.70 123.09 1s5c s GLU 29 Ca 0.01 -0.25 0.02 0.00 0.36 0.00 0.00 54.97 55.11 1s5c s GLU 29 Cb -0.11 0.02 0.00 0.00 0.26 0.00 0.00 34.13 34.30 1s5c s GLU 29 CO 0.01 -0.01 -0.07 0.45 -0.54 0.00 0.00 175.26 175.10 1s5c s SER 30 N -0.59 1.01 0.00 -1.70 0.15 -0.75 -5.00 113.70 106.82 1s5c s SER 30 Ca -0.06 -0.15 0.14 0.00 0.70 0.00 0.00 55.95 56.57 1s5c s SER 30 Cb -0.04 -0.25 0.26 0.00 -1.71 0.00 0.00 66.02 64.28 1s5c s SER 30 CO -0.00 0.05 1.15 0.00 1.20 0.00 0.00 173.24 175.64 1s5c n LEU 31 N 3.26 2.72 -4.75 3.45 -0.00 -1.26 -2.74 117.00 117.69 1s5c n LEU 31 Ca -0.17 -1.55 -0.41 0.00 -0.00 0.00 0.00 56.01 53.88 1s5c n LEU 31 Cb 0.55 -0.16 -0.03 0.00 -0.00 0.00 0.00 43.42 43.78 1s5c n LEU 31 CO 0.25 0.61 1.02 0.00 -0.00 0.00 0.00 177.39 179.27 1s5c s ALA 32 N -1.08 3.55 0.13 1.47 0.00 -1.26 -4.81 121.76 119.76 1s5c s ALA 32 Ca 0.24 1.21 -0.35 0.00 0.00 0.00 0.00 51.96 53.06 1s5c s ALA 32 Cb 0.14 -3.50 -0.16 0.00 0.00 0.00 0.00 23.12 19.60 1s5c s ALA 32 CO 0.19 -0.62 1.36 0.41 0.00 0.00 0.00 175.76 177.10 1s5c n GLY 33 N 1.89 0.55 2.74 0.00 0.00 -1.26 -0.32 105.19 108.78 1s5c n GLY 33 Ca 0.05 0.65 -0.03 0.00 0.00 0.00 0.00 46.02 46.69 1s5c n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5c n LYS 34 N 2.53 -1.51 -2.68 1.61 4.76 -1.26 -4.82 118.16 116.80 1s5c n LYS 34 Ca 0.17 0.51 -0.07 0.00 -2.87 0.00 0.00 58.31 56.06 1s5c n LYS 34 Cb 0.23 -4.70 0.04 0.00 -1.84 0.00 0.00 35.03 28.75 1s5c n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1s5c n ARG 35 N -0.30 1.88 -2.71 1.97 5.12 0.56 -5.00 116.66 118.19 1s5c n ARG 35 Ca -0.03 -3.57 -0.42 0.00 -1.93 0.00 0.00 57.85 51.90 1s5c n ARG 35 Cb 0.42 -1.62 -0.03 0.00 -1.16 0.00 0.00 32.46 30.07 1s5c n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5c s GLU 36 N -3.59 3.47 0.30 5.56 8.01 -1.21 -4.26 118.70 126.99 1s5c s GLU 36 Ca 0.31 -1.16 -0.14 0.00 0.01 0.00 0.00 54.97 53.99 1s5c s GLU 36 Cb 0.37 -4.91 0.02 0.00 -4.31 0.00 0.00 34.13 25.29 1s5c s GLU 36 CO -0.02 -2.02 0.60 0.00 0.01 0.00 0.00 175.26 173.84 1s5c s MET 37 N 4.26 1.82 0.29 1.61 0.23 -1.11 -4.03 119.30 122.37 1s5c s MET 37 Ca 0.37 -1.32 0.11 0.00 -1.03 0.00 0.00 55.69 53.83 1s5c s MET 37 Cb -0.05 0.53 -0.05 0.00 -1.53 0.00 0.00 34.83 33.73 1s5c s MET 37 CO -0.04 -0.80 -0.17 0.00 -2.03 0.00 0.00 175.02 171.99 1s5c s ALA 38 N -3.46 2.73 -0.08 3.16 0.00 -1.23 -1.80 121.76 121.08 1s5c s ALA 38 Ca 0.20 -1.91 -0.04 0.00 0.00 0.00 0.00 51.96 50.21 1s5c s ALA 38 Cb -0.03 -0.19 0.04 0.00 0.00 0.00 0.00 23.12 22.95 1s5c s ALA 38 CO 0.11 0.21 0.18 0.42 0.00 0.00 0.00 175.76 176.68 1s5c s ILE 39 N -2.58 -0.06 0.11 0.00 1.01 -0.41 -1.92 121.20 117.34 1s5c s ILE 39 Ca 0.30 0.18 0.10 0.00 0.00 0.00 0.00 60.65 61.23 1s5c s ILE 39 Cb -0.03 -0.29 -0.04 0.00 0.01 0.00 0.00 42.46 42.12 1s5c s ILE 39 CO 0.15 0.07 -0.25 0.27 0.00 0.00 0.00 174.94 175.18 1s5c s ILE 40 N 1.27 2.34 0.25 2.92 -4.36 -0.20 -0.93 121.20 122.48 1s5c s ILE 40 Ca -0.09 -1.63 0.07 0.00 -0.26 0.00 0.00 60.65 58.75 1s5c s ILE 40 Cb -0.11 -2.02 -0.05 0.00 1.25 0.00 0.00 42.46 41.53 1s5c s ILE 40 CO -0.07 0.16 -0.11 0.42 0.24 0.00 0.00 174.94 175.58 1s5c s THR 41 N -1.02 1.74 0.27 8.37 -4.23 -0.59 -1.68 115.64 118.51 1s5c s THR 41 Ca 0.14 -2.18 0.08 0.00 -1.18 0.00 0.00 61.69 58.55 1s5c s THR 41 Cb -0.10 -2.26 -0.05 0.00 1.34 0.00 0.00 72.50 71.42 1s5c s THR 41 CO 0.06 -0.44 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.23 1s5c s PHE 42 N -2.96 2.05 -1.10 3.99 0.40 -0.84 -0.96 117.98 118.56 1s5c s PHE 42 Ca 0.26 -0.56 0.17 0.00 -0.60 0.00 0.00 56.93 56.21 1s5c s PHE 42 Cb 0.01 -1.07 0.76 0.00 0.51 0.00 0.00 43.02 43.23 1s5c s PHE 42 CO 0.10 0.44 1.53 0.36 0.70 0.00 0.00 175.22 178.36 1s5c n LYS 43 N -0.58 0.06 -0.02 0.44 0.00 -1.26 -0.89 118.16 115.91 1s5c n LYS 43 Ca -0.06 0.19 0.08 0.00 -0.00 0.00 0.00 58.31 58.52 1s5c n LYS 43 Cb 0.62 -1.50 0.44 0.00 -0.00 0.00 0.00 35.03 34.59 1s5c n LYS 43 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.40 177.67 1s5c n ASN 44 N -1.45 0.29 0.00 -5.58 6.94 -1.26 -4.93 115.26 109.27 1s5c n ASN 44 Ca 0.05 -1.55 0.00 0.00 -0.02 0.00 0.00 54.58 53.06 1s5c n ASN 44 Cb 0.18 -0.02 0.00 0.00 -2.36 0.00 0.00 39.78 37.58 1s5c n ASN 44 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1s5c n GLY 45 N 0.81 3.23 3.68 4.83 0.00 -0.07 -5.03 105.19 112.64 1s5c n GLY 45 Ca 0.12 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.70 1s5c n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5c n ALA 46 N -1.07 1.57 -2.41 4.61 0.00 -1.25 -4.67 120.51 117.29 1s5c n ALA 46 Ca 0.00 0.32 -0.31 0.00 0.00 0.00 0.00 53.44 53.45 1s5c n ALA 46 Cb 0.00 -2.53 -0.16 0.00 0.00 0.00 0.00 19.45 16.77 1s5c n ALA 46 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1s5c s THR 47 N 2.96 2.19 0.09 0.00 2.01 -1.26 -1.98 115.64 119.64 1s5c s THR 47 Ca 0.85 -1.05 0.01 0.00 0.31 0.00 0.00 61.69 61.82 1s5c s THR 47 Cb -0.58 -1.78 -0.04 0.00 0.01 0.00 0.00 72.50 70.12 1s5c s THR 47 CO 0.42 0.58 -0.06 -0.36 -0.69 0.00 0.00 174.62 174.51 1s5c s PHE 48 N -0.54 0.81 0.20 4.92 0.08 -0.68 -4.01 117.98 118.77 1s5c s PHE 48 Ca 0.08 -0.90 0.09 0.00 0.12 0.00 0.00 56.93 56.32 1s5c s PHE 48 Cb -0.11 -0.48 -0.05 0.00 -0.57 0.00 0.00 43.02 41.81 1s5c s PHE 48 CO 0.00 -0.18 -0.18 1.14 -0.10 0.00 0.00 175.22 175.91 1s5c s GLN 49 N -3.62 1.39 -0.32 0.44 -2.07 -0.81 -1.03 119.66 113.63 1s5c s GLN 49 Ca 0.09 -1.55 -0.11 0.00 -1.82 0.00 0.00 55.36 51.97 1s5c s GLN 49 Cb 0.04 -1.38 -0.01 0.00 -1.09 0.00 0.00 33.01 30.57 1s5c s GLN 49 CO -0.05 0.26 0.19 0.08 -1.32 0.00 0.00 175.29 174.45 1s5c s VAL 50 N -2.44 4.89 0.43 3.63 1.01 -0.81 -0.91 120.40 126.20 1s5c s VAL 50 Ca 0.21 -0.33 -0.24 0.00 0.00 0.00 0.00 61.98 61.62 1s5c s VAL 50 Cb -0.04 -3.50 -0.10 0.00 0.00 0.00 0.00 36.38 32.74 1s5c s VAL 50 CO 0.09 0.04 1.02 -0.62 0.00 0.00 0.00 175.10 175.62 1s5c n GLU 51 N 5.03 1.36 -1.69 2.72 1.02 -1.26 -3.53 120.64 124.29 1s5c n GLU 51 Ca -0.13 0.49 -0.43 0.00 -0.02 0.00 0.00 57.16 57.07 1s5c n GLU 51 Cb 0.49 -2.07 -0.01 0.00 -0.02 0.00 0.00 31.44 29.83 1s5c n GLU 51 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1s5c n VAL 52 N -0.55 1.83 -1.82 2.62 0.31 -1.26 -4.90 118.33 114.56 1s5c n VAL 52 Ca 0.09 -0.46 -0.41 0.00 -0.01 0.00 0.00 64.34 63.56 1s5c n VAL 52 Cb 0.40 -1.53 -0.01 0.00 -0.91 0.00 0.00 33.84 31.79 1s5c n VAL 52 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 1s5c s PRO 53 N -1.62 4.13 0.00 5.55 0.02 -1.26 -4.98 135.00 136.83 1s5c s PRO 53 Ca 0.58 2.54 0.00 0.00 0.02 0.00 0.00 61.00 64.14 1s5c s PRO 53 Cb -0.59 -2.99 0.00 0.00 0.02 0.00 0.00 34.50 30.94 1s5c s PRO 53 CO 0.60 -0.53 0.00 0.41 -0.33 0.00 0.00 177.00 177.15 1s5c n GLY 54 N 0.93 3.75 0.11 0.52 0.00 -1.26 -5.05 105.19 104.20 1s5c n GLY 54 Ca 0.03 -0.87 0.13 0.00 0.00 0.00 0.00 46.02 45.31 1s5c n GLY 54 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1s5c n SER 55 N 0.00 0.66 0.20 1.61 3.41 -1.26 -3.15 113.62 115.09 1s5c n SER 55 Ca 0.00 -0.50 0.14 0.00 -0.26 0.00 0.00 58.87 58.25 1s5c n SER 55 Cb 0.00 0.09 0.51 0.00 -0.26 0.00 0.00 64.21 64.56 1s5c n SER 55 CO 0.00 0.00 0.00 0.06 -0.16 0.00 0.00 175.04 174.94 1s5c h GLN 56 N 0.56 0.00 -5.38 4.33 -0.00 -1.97 -3.45 115.11 109.20 1s5c h GLN 56 Ca 0.00 0.00 -0.62 0.00 -0.00 0.00 0.00 58.65 58.03 1s5c h GLN 56 Cb 0.48 0.00 -0.14 0.00 -0.00 0.00 0.00 27.48 27.82 1s5c h GLN 56 CO 0.00 0.00 -0.54 -1.01 -0.00 0.00 0.00 178.83 177.28 1s5c s HIS 57 N -3.41 3.33 0.85 0.06 3.76 -1.19 -5.11 115.29 113.57 1s5c s HIS 57 Ca 0.04 0.20 -0.12 0.00 -0.15 0.00 0.00 55.06 55.03 1s5c s HIS 57 Cb 0.09 -2.05 0.10 0.00 1.11 0.00 0.00 32.58 31.82 1s5c s HIS 57 CO 0.52 0.29 1.14 0.96 -0.85 0.00 0.00 174.74 176.79 1s5c s ILE 58 N 0.08 2.32 0.21 0.60 -4.36 -1.26 -4.89 121.20 113.90 1s5c s ILE 58 Ca 0.07 0.10 -0.08 0.00 -0.26 0.00 0.00 60.65 60.48 1s5c s ILE 58 Cb -0.12 -2.94 0.16 0.00 1.25 0.00 0.00 42.46 40.81 1s5c s ILE 58 CO 0.00 -0.13 1.79 -0.78 0.24 0.00 0.00 174.94 176.06 1s5c h ASP 59 N -1.23 1.09 0.15 4.36 3.58 -1.99 -2.50 116.42 119.89 1s5c h ASP 59 Ca -0.48 -0.16 -0.01 0.00 0.42 0.00 0.00 57.03 56.79 1s5c h ASP 59 Cb 1.31 -0.28 -0.00 0.00 1.72 0.00 0.00 39.33 42.08 1s5c h ASP 59 CO 0.63 0.95 -0.07 0.77 -2.88 0.00 0.00 179.24 178.64 1s5c h SER 60 N 1.16 0.00 0.71 2.28 4.64 -2.05 -2.33 113.55 117.97 1s5c h SER 60 Ca 0.27 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.53 1s5c h SER 60 Cb 0.18 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.26 1s5c h SER 60 CO -0.03 0.07 -0.31 -0.61 -0.87 0.00 0.00 176.83 175.08 1s5c h GLN 61 N 0.00 0.00 -0.57 4.77 4.15 -1.82 -3.31 115.11 118.32 1s5c h GLN 61 Ca -0.00 0.00 0.12 0.00 0.77 0.00 0.00 58.65 59.54 1s5c h GLN 61 Cb 0.17 0.00 -0.10 0.00 0.21 0.00 0.00 27.48 27.75 1s5c h GLN 61 CO 0.01 0.31 -0.08 -0.22 -1.93 0.00 0.00 178.83 176.92 1s5c h LYS 62 N 0.00 0.04 -0.28 1.69 3.64 -1.48 -2.12 116.57 118.05 1s5c h LYS 62 Ca -0.00 -0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.32 1s5c h LYS 62 Cb 0.75 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.55 1s5c h LYS 62 CO 0.04 0.03 -0.03 1.57 -2.27 0.00 0.00 179.45 178.78 1s5c h LYS 63 N 0.04 0.52 -0.19 1.90 -0.00 -1.77 -3.09 116.57 113.99 1s5c h LYS 63 Ca 0.28 -0.18 -0.06 0.00 -0.00 0.00 0.00 60.65 60.69 1s5c h LYS 63 Cb 0.44 -0.04 -0.01 0.00 -0.00 0.00 0.00 32.23 32.62 1s5c h LYS 63 CO -0.55 0.70 -0.13 0.00 -0.00 0.00 0.00 179.45 179.47 1s5c h ALA 64 N 0.80 1.43 -0.52 0.07 0.00 -1.66 -1.66 119.26 117.72 1s5c h ALA 64 Ca 0.08 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 1s5c h ALA 64 Cb 0.49 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1s5c h ALA 64 CO 0.02 0.40 0.20 0.82 0.00 0.00 0.00 179.25 180.69 1s5c h ILE 65 N 0.29 1.22 -0.71 0.00 2.04 -1.34 -0.84 117.51 118.16 1s5c h ILE 65 Ca 0.06 -0.69 -0.07 0.00 1.00 0.00 0.00 64.86 65.16 1s5c h ILE 65 Cb 0.41 0.69 -0.03 0.00 -0.74 0.00 0.00 36.82 37.16 1s5c h ILE 65 CO 0.02 0.26 0.17 -0.33 0.00 0.00 0.00 178.15 178.28 1s5c h GLU 66 N 0.70 1.14 -0.79 2.37 4.39 -1.35 -2.71 114.58 118.33 1s5c h GLU 66 Ca 0.17 -0.27 -0.02 0.00 0.34 0.00 0.00 59.36 59.58 1s5c h GLU 66 Cb 0.21 -0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 28.67 1s5c h GLU 66 CO -0.01 1.00 0.42 -0.09 -1.16 0.00 0.00 179.01 179.17 1s5c h ARG 67 N 1.07 1.11 -0.58 2.33 2.43 -1.15 -2.69 114.38 116.90 1s5c h ARG 67 Ca 0.22 -0.14 -0.07 0.00 -0.81 0.00 0.00 59.98 59.19 1s5c h ARG 67 Cb 0.38 -0.21 -0.02 0.00 -0.42 0.00 0.00 29.97 29.69 1s5c h ARG 67 CO 0.00 0.82 0.09 1.98 -1.51 0.00 0.00 179.97 181.36 1s5c h MET 68 N 1.10 0.97 -0.32 0.20 4.05 -0.87 0.12 114.93 120.17 1s5c h MET 68 Ca 0.28 -0.26 -0.03 0.00 -0.28 0.00 0.00 59.70 59.40 1s5c h MET 68 Cb 0.05 -0.11 -0.01 0.00 -0.80 0.00 0.00 31.60 30.72 1s5c h MET 68 CO -0.04 0.92 0.08 0.87 0.23 0.00 0.00 176.91 178.96 1s5c h LYS 69 N 0.87 0.52 -0.47 0.39 1.57 -1.42 -0.92 116.57 117.10 1s5c h LYS 69 Ca 0.18 -0.13 0.09 0.00 -1.87 0.00 0.00 60.65 58.92 1s5c h LYS 69 Cb 0.42 -0.07 -0.10 0.00 0.08 0.00 0.00 32.23 32.56 1s5c h LYS 69 CO 0.01 0.58 -0.32 -0.44 -0.57 0.00 0.00 179.45 178.71 1s5c h ASP 70 N 0.37 -1.09 -0.84 0.86 5.19 -1.14 -2.21 116.42 117.56 1s5c h ASP 70 Ca 0.10 0.20 0.11 0.00 -0.62 0.00 0.00 57.03 56.82 1s5c h ASP 70 Cb 0.30 0.53 -0.06 0.00 0.18 0.00 0.00 39.33 40.27 1s5c h ASP 70 CO 0.00 -0.31 0.55 0.74 -3.12 0.00 0.00 179.24 177.10 1s5c h THR 71 N -0.21 0.93 0.02 0.35 2.02 -0.10 -0.88 112.91 115.04 1s5c h THR 71 Ca 0.20 -0.26 -0.23 0.00 0.77 0.00 0.00 66.41 66.88 1s5c h THR 71 Cb 0.54 0.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.05 1s5c h THR 71 CO -0.59 0.14 -0.98 -0.07 0.37 0.00 0.00 175.52 174.39 1s5c h LEU 72 N 0.76 0.49 -0.30 2.58 3.38 -0.72 -1.13 115.31 120.37 1s5c h LEU 72 Ca 0.40 -0.41 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1s5c h LEU 72 Cb 0.50 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 1s5c h LEU 72 CO -0.16 1.22 -0.15 -0.09 0.09 0.00 0.00 178.44 179.35 1s5c h ARG 73 N 0.19 0.63 -0.20 1.13 2.43 -0.82 -1.31 114.38 116.45 1s5c h ARG 73 Ca -0.08 -0.28 -0.00 0.00 -0.81 0.00 0.00 59.98 58.80 1s5c h ARG 73 Cb 1.63 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 31.15 1s5c h ARG 73 CO 0.17 0.87 0.12 0.82 -1.51 0.00 0.00 179.97 180.43 1s5c h ILE 74 N 0.39 1.08 -0.64 1.20 1.08 -1.16 -1.92 117.51 117.53 1s5c h ILE 74 Ca 0.07 -0.19 0.02 0.00 -0.39 0.00 0.00 64.86 64.36 1s5c h ILE 74 Cb 0.68 0.85 -0.03 0.00 -3.07 0.00 0.00 36.82 35.25 1s5c h ILE 74 CO 0.05 0.08 0.43 0.00 -0.69 0.00 0.00 178.15 178.01 1s5c h ALA 75 N 1.03 1.59 -0.01 1.87 0.00 -1.20 -1.37 119.26 121.17 1s5c h ALA 75 Ca 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1s5c h ALA 75 Cb 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.57 1s5c h ALA 75 CO -0.01 0.36 -0.03 -0.92 0.00 0.00 0.00 179.25 178.64 1s5c h TYR 76 N 0.82 0.06 0.00 0.00 3.20 -0.91 -0.27 116.97 119.87 1s5c h TYR 76 Ca 0.25 -0.02 -0.05 0.00 3.14 0.00 0.00 58.73 62.05 1s5c h TYR 76 Cb -0.01 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.24 1s5c h TYR 76 CO -0.00 0.61 -0.22 -0.07 -1.64 0.00 0.00 178.16 176.83 1s5c h LEU 77 N -0.51 0.00 -0.15 2.82 3.38 -1.21 -1.93 115.31 117.71 1s5c h LEU 77 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1s5c h LEU 77 Cb 0.60 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.35 1s5c h LEU 77 CO 0.01 0.22 -0.63 0.35 0.09 0.00 0.00 178.44 178.48 1s5c n THR 78 N -3.56 0.00 -3.70 0.22 -2.24 -0.53 -4.97 114.28 99.50 1s5c n THR 78 Ca -0.01 -0.04 -0.25 0.00 -2.27 0.00 0.00 64.05 61.49 1s5c n THR 78 Cb 0.37 0.60 0.06 0.00 -2.10 0.00 0.00 70.33 69.26 1s5c n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5c n GLU 79 N -1.27 -6.58 -2.53 -0.78 1.02 -0.44 -4.93 120.64 105.14 1s5c n GLU 79 Ca 0.06 0.73 -0.42 0.00 -0.02 0.00 0.00 57.16 57.51 1s5c n GLU 79 Cb 0.35 -5.66 -0.03 0.00 -0.02 0.00 0.00 31.44 26.07 1s5c n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5c s ALA 80 N -3.36 3.33 -0.13 0.62 0.00 -0.24 -4.73 121.76 117.24 1s5c s ALA 80 Ca 0.46 0.76 -0.29 0.00 0.00 0.00 0.00 51.96 52.89 1s5c s ALA 80 Cb -0.22 -3.38 -0.04 0.00 0.00 0.00 0.00 23.12 19.47 1s5c s ALA 80 CO 0.78 -0.30 1.67 0.21 0.00 0.00 0.00 175.76 178.12 1s5c s LYS 81 N 0.53 3.96 -0.36 0.00 2.47 -1.26 -4.30 119.74 120.77 1s5c s LYS 81 Ca 0.54 1.96 -0.24 0.00 -1.56 0.00 0.00 55.97 56.67 1s5c s LYS 81 Cb -0.27 -4.03 0.01 0.00 -1.46 0.00 0.00 37.83 32.08 1s5c s LYS 81 CO 0.31 -1.11 0.82 0.08 0.16 0.00 0.00 175.35 175.61 1s5c s VAL 82 N 4.77 4.70 0.01 4.02 1.01 -0.73 -2.91 120.40 131.26 1s5c s VAL 82 Ca 0.74 0.96 -0.22 0.00 0.00 0.00 0.00 61.98 63.46 1s5c s VAL 82 Cb -0.30 -4.24 -0.12 0.00 0.00 0.00 0.00 36.38 31.72 1s5c s VAL 82 CO 0.30 -0.45 1.03 -0.08 0.00 0.00 0.00 175.10 175.89 1s5c h GLU 83 N 8.47 -0.77 -3.26 2.72 4.81 -1.41 -0.24 114.58 124.90 1s5c h GLU 83 Ca -0.24 0.05 -0.16 0.00 -0.13 0.00 0.00 59.36 58.88 1s5c h GLU 83 Cb 1.09 0.17 -0.24 0.00 0.63 0.00 0.00 28.75 30.41 1s5c h GLU 83 CO 0.93 -0.51 -0.44 0.15 -0.73 0.00 0.00 179.01 178.40 1s5c s LYS 84 N -4.28 0.37 -0.08 1.92 1.02 -1.15 -1.88 119.74 115.66 1s5c s LYS 84 Ca -0.12 0.05 0.00 0.00 0.02 0.00 0.00 55.97 55.93 1s5c s LYS 84 Cb 0.01 0.17 -0.03 0.00 -0.52 0.00 0.00 37.83 37.46 1s5c s LYS 84 CO 0.35 -0.07 -0.08 -0.51 -0.92 0.00 0.00 175.35 174.12 1s5c s LEU 85 N -0.48 3.11 -0.15 3.17 1.43 -0.80 -1.25 118.68 123.71 1s5c s LEU 85 Ca -0.06 -0.07 -0.19 0.00 -1.03 0.00 0.00 54.13 52.78 1s5c s LEU 85 Cb -0.04 -1.68 -0.04 0.00 0.03 0.00 0.00 46.19 44.46 1s5c s LEU 85 CO 0.01 0.32 0.53 0.00 0.23 0.00 0.00 176.35 177.44 1s5c s VAL 87 N 1.10 0.66 -0.33 0.00 -7.23 -0.80 -0.55 120.40 113.26 1s5c s VAL 87 Ca 0.27 -0.31 -0.29 0.00 -1.81 0.00 0.00 61.98 59.84 1s5c s VAL 87 Cb -0.16 -0.59 -0.01 0.00 0.56 0.00 0.00 36.38 36.18 1s5c s VAL 87 CO 0.11 0.21 1.71 0.26 -0.31 0.00 0.00 175.10 177.08 1s5c s TRP 88 N 0.10 1.94 -1.50 2.82 0.51 0.11 -2.08 118.94 120.85 1s5c s TRP 88 Ca -0.01 0.61 0.30 0.00 -2.12 0.00 0.00 56.10 54.88 1s5c s TRP 88 Cb -0.07 -4.14 1.48 0.00 -0.81 0.00 0.00 33.47 29.93 1s5c s TRP 88 CO 0.00 -2.81 2.02 0.27 -0.51 0.00 0.00 176.95 175.92 1s5c n ASN 89 N 9.77 0.09 -0.06 2.95 0.23 -0.87 -2.35 115.26 125.02 1s5c n ASN 89 Ca 0.21 -0.27 0.04 0.00 -0.53 0.00 0.00 54.58 54.04 1s5c n ASN 89 Cb 0.47 -0.23 0.23 0.00 -2.08 0.00 0.00 39.78 38.17 1s5c n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5c n ASN 90 N -1.21 0.18 -4.46 0.53 6.94 -1.26 -4.84 115.26 111.14 1s5c n ASN 90 Ca 0.15 -1.77 -0.25 0.00 -0.02 0.00 0.00 54.58 52.69 1s5c n ASN 90 Cb 0.24 -0.02 -0.10 0.00 -2.36 0.00 0.00 39.78 37.54 1s5c n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5c s LYS 91 N -1.96 1.64 -0.16 -3.83 -0.14 -1.23 -5.10 119.74 108.96 1s5c s LYS 91 Ca 0.13 -1.71 0.00 0.00 -1.36 0.00 0.00 55.97 53.03 1s5c s LYS 91 Cb 0.06 -1.77 0.03 0.00 -1.68 0.00 0.00 37.83 34.47 1s5c s LYS 91 CO 0.10 0.34 -0.10 0.99 -0.76 0.00 0.00 175.35 175.92 1s5c s THR 92 N -2.34 1.42 0.87 2.17 2.01 -1.26 -3.09 115.64 115.43 1s5c s THR 92 Ca 0.28 -0.69 -0.12 0.00 0.31 0.00 0.00 61.69 61.47 1s5c s THR 92 Cb -0.06 -1.45 0.11 0.00 0.01 0.00 0.00 72.50 71.12 1s5c s THR 92 CO 0.14 0.30 1.10 -2.16 -0.69 0.00 0.00 174.62 173.31 1s5c s PRO 93 N 1.52 1.47 0.20 4.92 0.04 -1.26 -5.05 135.00 136.85 1s5c s PRO 93 Ca 0.02 0.62 -0.32 0.00 0.04 0.00 0.00 61.00 61.36 1s5c s PRO 93 Cb -0.14 -1.85 -0.15 0.00 0.04 0.00 0.00 34.50 32.40 1s5c s PRO 93 CO -0.09 -2.04 1.17 0.72 0.04 0.00 0.00 177.00 176.79 1s5c n HIS 94 N -3.72 1.41 -3.57 0.56 8.25 -1.18 -4.52 115.22 112.45 1s5c n HIS 94 Ca 0.07 0.65 -0.37 0.00 -0.26 0.00 0.00 57.72 57.81 1s5c n HIS 94 Cb 0.57 -2.30 -0.07 0.00 1.12 0.00 0.00 29.99 29.31 1s5c n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5c s ALA 95 N -0.34 3.63 0.01 -1.41 0.00 -0.99 -1.92 121.76 120.74 1s5c s ALA 95 Ca 0.70 -0.46 -0.30 0.00 0.00 0.00 0.00 51.96 51.89 1s5c s ALA 95 Cb -0.79 -2.34 -0.04 0.00 0.00 0.00 0.00 23.12 19.95 1s5c s ALA 95 CO 0.53 0.18 1.10 0.42 0.00 0.00 0.00 175.76 178.00 1s5c s ILE 96 N 0.17 4.44 -0.24 0.00 1.01 -0.09 0.07 121.20 126.56 1s5c s ILE 96 Ca 0.17 1.75 -0.08 0.00 0.00 0.00 0.00 60.65 62.49 1s5c s ILE 96 Cb -0.13 -4.12 -0.12 0.00 0.01 0.00 0.00 42.46 38.10 1s5c s ILE 96 CO 0.05 0.10 -0.28 0.00 0.00 0.00 0.00 174.94 174.81 1s5c n ALA 97 N 4.20 1.47 -2.64 9.38 0.00 0.28 -4.83 120.51 128.37 1s5c n ALA 97 Ca 0.08 -0.96 -0.10 0.00 0.00 0.00 0.00 53.44 52.46 1s5c n ALA 97 Cb 0.48 0.13 -0.08 0.00 0.00 0.00 0.00 19.45 19.98 1s5c n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5c s ALA 98 N -2.44 0.27 -0.04 0.00 0.00 -0.85 -4.97 121.76 113.72 1s5c s ALA 98 Ca -0.33 -1.10 -0.05 0.00 0.00 0.00 0.00 51.96 50.48 1s5c s ALA 98 Cb 0.11 1.00 0.01 0.00 0.00 0.00 0.00 23.12 24.24 1s5c s ALA 98 CO 0.45 -0.66 0.12 -1.50 0.00 0.00 0.00 175.76 174.18 1s5c s ILE 99 N -4.02 0.02 0.07 0.00 2.07 -1.26 -1.35 121.20 116.72 1s5c s ILE 99 Ca 0.23 -0.16 0.08 0.00 -1.41 0.00 0.00 60.65 59.39 1s5c s ILE 99 Cb 0.04 -0.23 -0.03 0.00 0.13 0.00 0.00 42.46 42.36 1s5c s ILE 99 CO 0.04 -0.09 -0.23 -0.94 -1.91 0.00 0.00 174.94 171.82 1s5c s SER 100 N -0.25 2.75 -0.10 4.50 1.04 -0.38 -5.01 113.70 116.25 1s5c s SER 100 Ca -0.03 -0.61 0.02 0.00 0.48 0.00 0.00 55.95 55.81 1s5c s SER 100 Cb -0.02 -0.21 0.01 0.00 0.10 0.00 0.00 66.02 65.90 1s5c s SER 100 CO 0.00 0.16 -0.14 -0.04 0.98 0.00 0.00 173.24 174.20 1s5c s MET 101 N -1.48 2.11 0.07 4.02 1.00 -1.26 -1.18 119.30 122.58 1s5c s MET 101 Ca 0.09 -0.52 -0.07 0.00 0.00 0.00 0.00 55.69 55.19 1s5c s MET 101 Cb -0.09 -1.81 -0.01 0.00 0.00 0.00 0.00 34.83 32.92 1s5c s MET 101 CO 0.03 -0.06 0.14 0.00 0.00 0.00 0.00 175.02 175.12 1s5c s ALA 102 N 0.98 -0.08 0.00 3.03 0.00 -1.15 -4.85 121.76 119.70 1s5c s ALA 102 Ca -0.07 -0.69 0.00 0.00 0.00 0.00 0.00 51.96 51.20 1s5c s ALA 102 Cb -0.15 0.39 0.00 0.00 0.00 0.00 0.00 23.12 23.36 1s5c s ALA 102 CO -0.01 -0.44 0.00 0.09 0.00 0.00 0.00 175.76 175.39