#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5c n PRO 2 N 0.00 2.48 0.01 -2.82 -0.04 -1.26 -4.96 135.00 128.41 1s5c n PRO 2 Ca 0.00 0.87 -0.10 0.00 -0.04 0.00 0.00 63.50 64.23 1s5c n PRO 2 Cb 0.00 -2.57 -0.14 0.00 -0.04 0.00 0.00 33.50 30.76 1s5c n PRO 2 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 1s5c h GLN 3 N 3.33 0.05 -4.84 0.54 1.08 -2.02 -3.47 115.11 109.77 1s5c h GLN 3 Ca -0.48 -0.08 -0.46 0.00 -1.45 0.00 0.00 58.65 56.17 1s5c h GLN 3 Cb 1.25 0.03 -0.12 0.00 -0.05 0.00 0.00 27.48 28.59 1s5c h GLN 3 CO 0.68 0.74 -0.45 0.54 -0.95 0.00 0.00 178.83 179.39 1s5c s ASN 4 N -6.41 1.69 0.22 1.46 6.03 -1.26 -5.07 114.94 111.60 1s5c s ASN 4 Ca -0.05 -1.76 -0.05 0.00 -1.03 0.00 0.00 52.86 49.97 1s5c s ASN 4 Cb 0.08 0.58 0.20 0.00 -3.03 0.00 0.00 41.25 39.08 1s5c s ASN 4 CO 0.82 -1.11 1.70 -0.29 -2.03 0.00 0.00 177.10 176.19 1s5c h ILE 5 N 2.10 1.26 -0.38 0.54 2.10 -1.97 -2.18 117.51 118.99 1s5c h ILE 5 Ca -0.25 -1.10 -0.09 0.00 1.08 0.00 0.00 64.86 64.50 1s5c h ILE 5 Cb 1.23 0.86 -0.02 0.00 -1.09 0.00 0.00 36.82 37.81 1s5c h ILE 5 CO 0.36 0.39 -0.13 0.74 -1.08 0.00 0.00 178.15 178.43 1s5c h THR 6 N 0.85 1.25 -0.15 2.19 2.02 -1.99 -0.57 112.91 116.52 1s5c h THR 6 Ca 0.15 -1.16 -0.20 0.00 0.77 0.00 0.00 66.41 65.98 1s5c h THR 6 Cb 0.52 1.11 0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1s5c h THR 6 CO 0.03 0.39 -0.72 0.44 0.37 0.00 0.00 175.52 176.03 1s5c h ASP 7 N 0.62 0.78 -0.49 4.18 5.19 -1.96 -2.80 116.42 121.93 1s5c h ASP 7 Ca 0.11 -0.49 -0.06 0.00 -0.62 0.00 0.00 57.03 55.96 1s5c h ASP 7 Cb 0.58 -0.23 -0.02 0.00 0.18 0.00 0.00 39.33 39.85 1s5c h ASP 7 CO 0.04 1.26 0.06 0.25 -3.12 0.00 0.00 179.24 177.74 1s5c h LEU 8 N 0.46 0.80 -1.34 1.55 6.46 -1.07 -2.90 115.31 119.27 1s5c h LEU 8 Ca -0.03 -0.27 -0.04 0.00 -0.12 0.00 0.00 57.88 57.41 1s5c h LEU 8 Cb 1.32 -0.21 -0.02 0.00 -0.73 0.00 0.00 40.66 41.02 1s5c h LEU 8 CO 0.14 0.87 -0.01 0.00 -0.62 0.00 0.00 178.44 178.82 1s5c h ALA 10 N 1.59 1.00 -0.13 0.00 0.00 -1.27 -2.84 119.26 117.60 1s5c h ALA 10 Ca 0.09 0.00 -0.18 0.00 0.00 0.00 0.00 54.91 54.82 1s5c h ALA 10 Cb 0.29 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1s5c h ALA 10 CO 0.01 0.00 -0.66 0.93 0.00 0.00 0.00 179.25 179.53 1s5c h GLU 11 N 0.00 0.52 -5.82 0.00 5.08 -1.55 -3.45 114.58 109.35 1s5c h GLU 11 Ca 0.00 -0.38 -0.61 0.00 -1.00 0.00 0.00 59.36 57.37 1s5c h GLU 11 Cb 0.41 0.07 -0.07 0.00 0.50 0.00 0.00 28.75 29.66 1s5c h GLU 11 CO 0.00 1.00 -0.26 0.71 -1.00 0.00 0.00 179.01 179.46 1s5c s TYR 12 N -3.79 3.64 0.80 4.33 2.02 -1.07 -5.09 117.35 118.18 1s5c s TYR 12 Ca -0.07 0.83 -0.11 0.00 -0.37 0.00 0.00 57.07 57.35 1s5c s TYR 12 Cb 0.11 -2.27 0.07 0.00 -0.40 0.00 0.00 41.96 39.47 1s5c s TYR 12 CO 0.85 0.54 1.09 -1.01 -1.57 0.00 0.00 175.55 175.44 1s5c s HIS 13 N -0.61 2.63 -1.46 2.71 0.09 -1.26 -4.07 115.29 113.32 1s5c s HIS 13 Ca 0.21 1.38 -0.06 0.00 -0.00 0.00 0.00 55.06 56.60 1s5c s HIS 13 Cb -0.15 -3.06 0.01 0.00 -0.00 0.00 0.00 32.58 29.37 1s5c s HIS 13 CO 0.10 -1.87 0.76 0.09 -0.00 0.00 0.00 174.74 173.81 1s5c n ASN 14 N -3.55 -6.11 -4.35 1.40 4.13 -1.26 -5.01 115.26 100.50 1s5c n ASN 14 Ca 0.08 -0.35 -0.18 0.00 1.68 0.00 0.00 54.58 55.80 1s5c n ASN 14 Cb 0.54 -4.87 -0.10 0.00 -1.54 0.00 0.00 39.78 33.81 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 -3.21 1.53 -0.12 3.41 -4.23 -1.26 -2.62 115.64 109.14 1s5c s THR 15 Ca 0.38 -2.14 -0.14 0.00 -1.18 0.00 0.00 61.69 58.61 1s5c s THR 15 Cb -0.17 -2.17 0.03 0.00 1.34 0.00 0.00 72.50 71.54 1s5c s THR 15 CO 0.47 -0.50 0.37 -1.58 -0.54 0.00 0.00 174.62 172.83 1s5c s GLN 16 N -3.71 0.48 -0.30 3.99 0.74 -0.66 -4.89 119.66 115.31 1s5c s GLN 16 Ca 0.24 0.40 -0.19 0.00 0.05 0.00 0.00 55.36 55.87 1s5c s GLN 16 Cb 0.02 0.23 -0.02 0.00 1.10 0.00 0.00 33.01 34.34 1s5c s GLN 16 CO 0.07 -0.08 0.55 0.42 -0.55 0.00 0.00 175.29 175.71 1s5c s ILE 17 N -0.06 5.01 -0.17 -2.34 -1.09 -1.26 -2.03 121.20 119.26 1s5c s ILE 17 Ca -0.02 0.75 -0.17 0.00 -2.23 0.00 0.00 60.65 58.98 1s5c s ILE 17 Cb -0.03 -3.92 -0.04 0.00 -1.58 0.00 0.00 42.46 36.90 1s5c s ILE 17 CO 0.01 -0.06 0.42 -1.00 -1.23 0.00 0.00 174.94 173.09 1s5c s HIS 18 N 2.43 3.42 -0.29 3.97 3.76 -0.75 -5.00 115.29 122.84 1s5c s HIS 18 Ca 0.22 0.71 -0.15 0.00 -0.15 0.00 0.00 55.06 55.69 1s5c s HIS 18 Cb -0.15 -2.53 -0.03 0.00 1.11 0.00 0.00 32.58 30.98 1s5c s HIS 18 CO 0.11 0.06 0.39 0.99 -0.85 0.00 0.00 174.74 175.44 1s5c s THR 19 N 1.05 5.15 -0.21 1.30 2.01 -1.26 -1.55 115.64 122.13 1s5c s THR 19 Ca 0.21 0.46 -0.08 0.00 0.31 0.00 0.00 61.69 62.59 1s5c s THR 19 Cb -0.15 -3.75 -0.10 0.00 0.01 0.00 0.00 72.50 68.51 1s5c s THR 19 CO 0.08 0.07 -0.26 0.18 -0.69 0.00 0.00 174.62 174.00 1s5c n LEU 20 N 5.39 1.86 -3.95 4.42 7.99 -0.59 -5.01 117.00 127.10 1s5c n LEU 20 Ca -0.08 0.18 -0.31 0.00 -0.01 0.00 0.00 56.01 55.79 1s5c n LEU 20 Cb 0.50 -0.66 0.02 0.00 -0.11 0.00 0.00 43.42 43.17 1s5c n LEU 20 CO 0.39 0.54 0.07 0.59 -1.51 0.00 0.00 177.39 177.47 1s5c n ASN 21 N -3.78 -4.32 -3.79 -1.43 3.02 -0.38 -4.97 115.26 99.61 1s5c n ASN 21 Ca -0.41 -0.82 -0.13 0.00 -0.03 0.00 0.00 54.58 53.19 1s5c n ASN 21 Cb 0.82 -3.70 -0.09 0.00 -0.61 0.00 0.00 39.78 36.20 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 -3.38 -0.14 1.02 6.41 2.15 -0.99 -4.87 116.67 116.86 1s5c s ASP 22 Ca 0.63 0.04 -0.11 0.00 0.43 0.00 0.00 52.55 53.53 1s5c s ASP 22 Cb -0.32 0.30 0.20 0.00 -0.30 0.00 0.00 42.92 42.80 1s5c s ASP 22 CO 0.85 -0.41 1.09 -1.59 -0.17 0.00 0.00 175.17 174.93 1s5c s LYS 23 N -1.27 0.24 -0.07 4.34 -2.85 -1.26 -2.24 119.74 116.63 1s5c s LYS 23 Ca -0.13 1.12 -0.25 0.00 -1.00 0.00 0.00 55.97 55.71 1s5c s LYS 23 Cb -0.06 -1.67 -0.03 0.00 -2.06 0.00 0.00 37.83 34.01 1s5c s LYS 23 CO 0.03 -3.02 0.78 0.42 0.10 0.00 0.00 175.35 173.66 1s5c s ILE 24 N -2.62 4.98 0.09 3.79 1.01 -1.26 -4.71 121.20 122.48 1s5c s ILE 24 Ca 0.67 1.61 -0.15 0.00 0.00 0.00 0.00 60.65 62.77 1s5c s ILE 24 Cb -0.23 -4.12 -0.09 0.00 0.01 0.00 0.00 42.46 38.04 1s5c s ILE 24 CO 0.61 0.19 1.43 0.15 0.00 0.00 0.00 174.94 177.31 1s5c h PHE 25 N 6.88 0.78 -3.44 3.97 3.57 -1.39 -3.47 116.94 123.85 1s5c h PHE 25 Ca -0.39 -0.22 -0.16 0.00 3.53 0.00 0.00 57.97 60.73 1s5c h PHE 25 Cb 1.19 -0.17 -0.23 0.00 2.79 0.00 0.00 35.95 39.53 1s5c h PHE 25 CO 0.67 0.95 -0.50 -1.54 -2.23 0.00 0.00 178.31 175.65 1s5c s SER 26 N -6.46 -0.06 -0.03 0.41 1.04 -1.15 -4.98 113.70 102.47 1s5c s SER 26 Ca -0.13 0.02 0.06 0.00 0.48 0.00 0.00 55.95 56.38 1s5c s SER 26 Cb 0.08 0.26 -0.01 0.00 0.10 0.00 0.00 66.02 66.45 1s5c s SER 26 CO 0.82 -0.24 -0.21 -0.47 0.98 0.00 0.00 173.24 174.11 1s5c s TYR 27 N -0.77 2.01 -0.05 5.02 5.04 -1.26 -1.94 117.35 125.40 1s5c s TYR 27 Ca -0.09 -0.48 -0.02 0.00 -2.44 0.00 0.00 57.07 54.04 1s5c s TYR 27 Cb -0.05 -1.31 0.03 0.00 0.35 0.00 0.00 41.96 40.98 1s5c s TYR 27 CO 0.01 -0.11 0.08 0.99 -1.34 0.00 0.00 175.55 175.18 1s5c s THR 28 N -0.29 -0.11 0.05 4.34 2.01 -0.45 -4.99 115.64 116.20 1s5c s THR 28 Ca 0.02 0.30 0.05 0.00 0.31 0.00 0.00 61.69 62.37 1s5c s THR 28 Cb -0.10 -0.17 -0.02 0.00 0.01 0.00 0.00 72.50 72.21 1s5c s THR 28 CO 0.01 0.12 -0.13 -1.83 -0.69 0.00 0.00 174.62 172.10 1s5c s GLU 29 N 1.64 0.84 0.00 4.92 -1.05 -1.26 -0.11 118.70 123.68 1s5c s GLU 29 Ca -0.03 -0.78 0.07 0.00 -0.15 0.00 0.00 54.97 54.08 1s5c s GLU 29 Cb -0.12 -0.83 -0.02 0.00 -0.44 0.00 0.00 34.13 32.72 1s5c s GLU 29 CO -0.04 0.20 -0.21 0.45 0.95 0.00 0.00 175.26 176.61 1s5c s SER 30 N -1.28 2.43 0.00 0.83 0.15 -0.65 -5.00 113.70 110.17 1s5c s SER 30 Ca -0.00 -0.41 0.13 0.00 0.70 0.00 0.00 55.95 56.36 1s5c s SER 30 Cb -0.08 -0.25 0.15 0.00 -1.71 0.00 0.00 66.02 64.13 1s5c s SER 30 CO 0.01 0.23 0.99 0.00 1.20 0.00 0.00 173.24 175.67 1s5c n LEU 31 N 2.37 2.28 -4.75 3.45 -0.00 -1.26 -3.07 117.00 116.02 1s5c n LEU 31 Ca -0.16 -1.18 -0.38 0.00 -0.00 0.00 0.00 56.01 54.30 1s5c n LEU 31 Cb 0.53 -0.05 0.04 0.00 -0.00 0.00 0.00 43.42 43.94 1s5c n LEU 31 CO 0.23 0.46 0.95 0.00 -0.00 0.00 0.00 177.39 179.03 1s5c s ALA 32 N -1.09 2.74 0.22 1.47 0.00 -1.26 -4.85 121.76 119.00 1s5c s ALA 32 Ca 0.18 1.26 -0.30 0.00 0.00 0.00 0.00 51.96 53.09 1s5c s ALA 32 Cb 0.12 -3.54 -0.10 0.00 0.00 0.00 0.00 23.12 19.60 1s5c s ALA 32 CO 0.17 -1.33 1.47 0.20 0.00 0.00 0.00 175.76 176.28 1s5c s GLY 33 N -1.11 2.10 0.00 0.00 0.00 -1.26 -1.61 107.32 105.44 1s5c s GLY 33 Ca 0.73 1.33 0.00 0.00 0.00 0.00 0.00 44.72 46.78 1s5c s GLY 33 CO 0.44 2.38 0.00 0.28 0.00 0.00 0.00 173.10 176.20 1s5c n LYS 34 N 2.84 -0.52 -3.04 2.90 4.01 -1.26 -4.89 118.16 118.21 1s5c n LYS 34 Ca 0.09 0.13 -0.16 0.00 -0.51 0.00 0.00 58.31 57.86 1s5c n LYS 34 Cb 0.40 -3.74 -0.01 0.00 -0.51 0.00 0.00 35.03 31.16 1s5c n LYS 34 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 1s5c n ARG 35 N -1.49 1.14 -3.03 1.97 5.12 -0.64 -5.00 116.66 114.73 1s5c n ARG 35 Ca 0.00 -3.42 -0.44 0.00 -1.93 0.00 0.00 57.85 52.06 1s5c n ARG 35 Cb 0.13 -1.62 0.00 0.00 -1.16 0.00 0.00 32.46 29.81 1s5c n ARG 35 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1s5c n GLU 36 N 0.16 3.58 -4.10 5.56 4.71 -1.24 -4.22 120.64 125.11 1s5c n GLU 36 Ca 0.21 -4.11 -0.10 0.00 -0.01 0.00 0.00 57.16 53.15 1s5c n GLU 36 Cb 0.69 -2.79 -0.08 0.00 -1.01 0.00 0.00 31.44 28.25 1s5c n GLU 36 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1s5c s MET 37 N -0.09 1.21 0.21 3.49 0.23 -1.17 -4.38 119.30 118.80 1s5c s MET 37 Ca 0.37 -1.42 0.11 0.00 -1.03 0.00 0.00 55.69 53.72 1s5c s MET 37 Cb -0.03 0.33 -0.05 0.00 -1.53 0.00 0.00 34.83 33.55 1s5c s MET 37 CO -0.02 -0.43 -0.23 0.00 -2.03 0.00 0.00 175.02 172.32 1s5c s ALA 38 N -4.07 2.54 -0.11 3.16 0.00 -1.19 -1.64 121.76 120.45 1s5c s ALA 38 Ca 0.28 -1.69 -0.04 0.00 0.00 0.00 0.00 51.96 50.52 1s5c s ALA 38 Cb 0.05 -0.30 0.06 0.00 0.00 0.00 0.00 23.12 22.92 1s5c s ALA 38 CO 0.07 0.38 0.18 0.42 0.00 0.00 0.00 175.76 176.80 1s5c s ILE 39 N -1.90 -0.28 0.16 0.00 1.01 0.84 -2.02 121.20 119.00 1s5c s ILE 39 Ca 0.23 0.25 0.07 0.00 0.00 0.00 0.00 60.65 61.19 1s5c s ILE 39 Cb -0.07 -0.38 -0.04 0.00 0.01 0.00 0.00 42.46 41.98 1s5c s ILE 39 CO 0.11 0.07 -0.00 0.27 0.00 0.00 0.00 174.94 175.39 1s5c s ILE 40 N 2.30 3.77 0.28 2.92 -4.36 -0.46 -1.34 121.20 124.31 1s5c s ILE 40 Ca 0.03 -1.35 0.02 0.00 -0.26 0.00 0.00 60.65 59.09 1s5c s ILE 40 Cb -0.13 -2.88 -0.05 0.00 1.25 0.00 0.00 42.46 40.65 1s5c s ILE 40 CO -0.07 -0.07 0.09 0.42 0.24 0.00 0.00 174.94 175.55 1s5c s THR 41 N -1.65 0.69 0.36 8.37 -4.23 -0.82 -1.08 115.64 117.28 1s5c s THR 41 Ca 0.27 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 58.84 1s5c s THR 41 Cb -0.10 -2.67 -0.07 0.00 1.34 0.00 0.00 72.50 71.00 1s5c s THR 41 CO 0.18 0.00 0.01 -0.36 -0.54 0.00 0.00 174.62 173.91 1s5c s PHE 42 N -3.64 2.28 0.46 3.99 0.40 -0.87 -1.03 117.98 119.58 1s5c s PHE 42 Ca 0.37 -0.74 0.13 0.00 -0.60 0.00 0.00 56.93 56.09 1s5c s PHE 42 Cb 0.08 -1.52 1.08 0.00 0.51 0.00 0.00 43.02 43.17 1s5c s PHE 42 CO 0.14 0.31 2.06 1.57 0.70 0.00 0.00 175.22 180.00 1s5c h LYS 43 N 1.95 0.29 -0.00 0.44 -0.00 -1.91 -2.24 116.57 115.09 1s5c h LYS 43 Ca -0.42 -0.02 0.00 0.00 -0.00 0.00 0.00 60.65 60.21 1s5c h LYS 43 Cb 1.24 -0.06 0.00 0.00 -0.00 0.00 0.00 32.23 33.41 1s5c h LYS 43 CO 0.75 0.19 -0.00 0.27 -0.00 0.00 0.00 179.45 180.66 1s5c n ASN 44 N -4.48 0.01 0.00 7.07 6.94 -1.26 -4.91 115.26 118.63 1s5c n ASN 44 Ca 0.04 -0.20 0.00 0.00 -0.02 0.00 0.00 54.58 54.40 1s5c n ASN 44 Cb 0.20 -0.26 0.00 0.00 -2.36 0.00 0.00 39.78 37.36 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 1.27 0.57 3.67 4.83 0.00 -0.84 -5.06 105.19 109.62 1s5c n GLY 45 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1s5c n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5c s ALA 46 N -2.00 3.62 -0.01 4.61 0.00 -1.26 -4.83 121.76 121.90 1s5c s ALA 46 Ca 0.00 1.05 0.03 0.00 0.00 0.00 0.00 51.96 53.04 1s5c s ALA 46 Cb 0.00 -3.75 -0.03 0.00 0.00 0.00 0.00 23.12 19.34 1s5c s ALA 46 CO 0.00 -1.35 -0.08 0.99 0.00 0.00 0.00 175.76 175.32 1s5c s THR 47 N 3.77 3.59 0.10 0.00 2.01 -1.26 -2.04 115.64 121.81 1s5c s THR 47 Ca 0.75 -0.74 -0.04 0.00 0.31 0.00 0.00 61.69 61.97 1s5c s THR 47 Cb -0.36 -2.54 -0.03 0.00 0.01 0.00 0.00 72.50 69.59 1s5c s THR 47 CO 0.32 0.43 0.10 -0.36 -0.69 0.00 0.00 174.62 174.42 1s5c s PHE 48 N -0.95 0.53 0.12 4.92 0.08 -0.24 -4.20 117.98 118.23 1s5c s PHE 48 Ca 0.16 -0.97 0.03 0.00 0.12 0.00 0.00 56.93 56.27 1s5c s PHE 48 Cb -0.11 -0.29 -0.04 0.00 -0.57 0.00 0.00 43.02 42.00 1s5c s PHE 48 CO 0.06 -0.52 -0.08 1.14 -0.10 0.00 0.00 175.22 175.72 1s5c s GLN 49 N -3.96 0.93 -0.26 0.44 -2.07 -0.98 -1.35 119.66 112.42 1s5c s GLN 49 Ca 0.14 -1.37 -0.10 0.00 -1.82 0.00 0.00 55.36 52.21 1s5c s GLN 49 Cb 0.06 -0.40 -0.05 0.00 -1.09 0.00 0.00 33.01 31.54 1s5c s GLN 49 CO -0.05 0.03 0.15 0.08 -1.32 0.00 0.00 175.29 174.18 1s5c s VAL 50 N -3.43 5.10 0.74 3.63 1.01 -0.86 -0.67 120.40 125.92 1s5c s VAL 50 Ca 0.13 0.09 -0.15 0.00 0.00 0.00 0.00 61.98 62.06 1s5c s VAL 50 Cb 0.04 -3.40 0.05 0.00 0.00 0.00 0.00 36.38 33.06 1s5c s VAL 50 CO -0.02 0.31 1.20 -1.61 0.00 0.00 0.00 175.10 174.97 1s5c s GLU 51 N 1.42 2.09 0.26 2.72 2.02 -1.26 -3.19 118.70 122.76 1s5c s GLU 51 Ca 0.07 1.72 -0.30 0.00 0.02 0.00 0.00 54.97 56.48 1s5c s GLU 51 Cb -0.15 -1.83 -0.10 0.00 0.10 0.00 0.00 34.13 32.15 1s5c s GLU 51 CO 0.07 -1.86 1.41 0.08 0.02 0.00 0.00 175.26 174.98 1s5c s VAL 52 N -2.06 2.70 0.31 2.63 1.01 -1.26 -4.85 120.40 118.88 1s5c s VAL 52 Ca 0.73 0.60 -0.29 0.00 0.00 0.00 0.00 61.98 63.02 1s5c s VAL 52 Cb -0.28 -3.39 -0.12 0.00 0.00 0.00 0.00 36.38 32.59 1s5c s VAL 52 CO 0.46 0.10 1.41 -2.65 0.00 0.00 0.00 175.10 174.42 1s5c n PRO 53 N 2.16 2.28 -0.65 2.72 -0.02 -1.26 -4.96 135.00 135.27 1s5c n PRO 53 Ca 0.06 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.34 1s5c n PRO 53 Cb 0.41 -2.47 0.00 0.00 -0.02 0.00 0.00 33.50 31.42 1s5c n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5c n GLY 54 N 1.43 2.36 0.08 -1.23 0.00 -1.26 -5.05 105.19 101.53 1s5c n GLY 54 Ca 0.07 -0.93 0.13 0.00 0.00 0.00 0.00 46.02 45.29 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 -0.66 0.58 0.22 1.61 3.41 -1.26 -2.57 113.62 114.95 1s5c n SER 55 Ca 0.00 0.58 0.15 0.00 -0.26 0.00 0.00 58.87 59.33 1s5c n SER 55 Cb 0.00 -0.73 0.50 0.00 -0.26 0.00 0.00 64.21 63.72 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 0.00 0.00 -5.31 4.33 -0.00 -1.97 -3.44 115.11 108.72 1s5c h GLN 56 Ca 0.00 0.00 -0.61 0.00 -0.00 0.00 0.00 58.65 58.04 1s5c h GLN 56 Cb 0.58 0.00 -0.11 0.00 -0.00 0.00 0.00 27.48 27.95 1s5c h GLN 56 CO 0.00 0.00 -0.49 -1.01 -0.00 0.00 0.00 178.83 177.33 1s5c s HIS 57 N -3.43 3.43 0.93 0.06 3.76 -1.06 -5.11 115.29 113.87 1s5c s HIS 57 Ca 0.04 0.35 -0.13 0.00 -0.15 0.00 0.00 55.06 55.18 1s5c s HIS 57 Cb 0.08 -2.14 0.15 0.00 1.11 0.00 0.00 32.58 31.79 1s5c s HIS 57 CO 0.55 0.34 1.14 0.96 -0.85 0.00 0.00 174.74 176.88 1s5c s ILE 58 N 0.21 1.99 0.37 0.60 -4.36 -1.26 -4.84 121.20 113.90 1s5c s ILE 58 Ca 0.09 0.00 0.12 0.00 -0.26 0.00 0.00 60.65 60.60 1s5c s ILE 58 Cb -0.11 -2.73 0.09 0.00 1.25 0.00 0.00 42.46 40.96 1s5c s ILE 58 CO -0.01 0.00 1.82 0.44 0.24 0.00 0.00 174.94 177.43 1s5c h ASP 59 N -1.57 0.01 -0.84 4.36 3.32 -1.99 -2.61 116.42 117.09 1s5c h ASP 59 Ca -0.50 -0.00 0.01 0.00 0.02 0.00 0.00 57.03 56.55 1s5c h ASP 59 Cb 1.33 -0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.83 1s5c h ASP 59 CO 0.60 0.38 0.56 0.77 -1.72 0.00 0.00 179.24 179.83 1s5c h SER 60 N 0.01 0.97 0.58 6.45 4.64 -2.05 -2.66 113.55 121.48 1s5c h SER 60 Ca -0.00 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 1s5c h SER 60 Cb 0.67 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 62.51 1s5c h SER 60 CO 0.05 0.71 0.00 1.56 -0.87 0.00 0.00 176.83 178.28 1s5c h GLN 61 N 1.15 0.00 -0.05 4.77 4.20 -1.84 -3.36 115.11 119.98 1s5c h GLN 61 Ca 0.31 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 59.02 1s5c h GLN 61 Cb -0.13 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.65 1s5c h GLN 61 CO -0.07 0.00 0.03 0.87 -0.67 0.00 0.00 178.83 179.00 1s5c h LYS 62 N 0.00 0.07 0.00 1.46 1.79 -1.54 -1.60 116.57 116.76 1s5c h LYS 62 Ca 0.00 -0.01 -0.03 0.00 -2.18 0.00 0.00 60.65 58.43 1s5c h LYS 62 Cb 0.29 -0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 30.92 1s5c h LYS 62 CO 0.00 0.10 -0.13 0.87 -1.08 0.00 0.00 179.45 179.21 1s5c h LYS 63 N 0.03 0.00 0.02 3.15 1.79 -1.77 -3.08 116.57 116.71 1s5c h LYS 63 Ca 0.02 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.28 1s5c h LYS 63 Cb 0.04 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.68 1s5c h LYS 63 CO -0.00 0.13 -0.94 0.00 -1.08 0.00 0.00 179.45 177.56 1s5c h ALA 64 N 1.87 0.44 -0.70 3.86 0.00 -1.60 -2.00 119.26 121.14 1s5c h ALA 64 Ca -0.00 -0.76 -0.07 0.00 0.00 0.00 0.00 54.91 54.08 1s5c h ALA 64 Cb 0.62 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1s5c h ALA 64 CO 0.02 0.95 0.16 0.82 0.00 0.00 0.00 179.25 181.19 1s5c h ILE 65 N 0.10 1.26 -0.16 0.00 2.04 -1.22 -0.67 117.51 118.86 1s5c h ILE 65 Ca -0.05 -0.98 -0.13 0.00 1.00 0.00 0.00 64.86 64.69 1s5c h ILE 65 Cb 1.59 0.56 -0.01 0.00 -0.74 0.00 0.00 36.82 38.22 1s5c h ILE 65 CO 0.14 0.38 -0.47 -0.33 0.00 0.00 0.00 178.15 177.87 1s5c h GLU 66 N 1.06 0.42 -0.24 2.37 4.39 -1.50 -2.56 114.58 118.51 1s5c h GLU 66 Ca 0.22 -0.23 -0.09 0.00 0.34 0.00 0.00 59.36 59.60 1s5c h GLU 66 Cb 0.39 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.04 1s5c h GLU 66 CO 0.00 0.80 -0.24 -0.09 -1.16 0.00 0.00 179.01 178.33 1s5c h ARG 67 N 0.34 0.45 -0.05 2.33 2.43 -1.09 -2.62 114.38 116.16 1s5c h ARG 67 Ca 0.02 -0.16 -0.20 0.00 -0.81 0.00 0.00 59.98 58.83 1s5c h ARG 67 Cb 0.95 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.47 1s5c h ARG 67 CO 0.08 0.66 -0.80 1.98 -1.51 0.00 0.00 179.97 180.39 1s5c h MET 68 N 0.40 0.40 -0.03 0.20 4.05 -0.92 -0.54 114.93 118.49 1s5c h MET 68 Ca 0.06 -0.36 -0.12 0.00 -0.28 0.00 0.00 59.70 59.00 1s5c h MET 68 Cb 0.64 0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 31.51 1s5c h MET 68 CO 0.05 1.01 -0.53 0.87 0.23 0.00 0.00 176.91 178.54 1s5c h LYS 69 N 0.26 0.10 -0.27 0.39 1.57 -1.38 -1.16 116.57 116.06 1s5c h LYS 69 Ca -0.04 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.64 1s5c h LYS 69 Cb 1.39 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.70 1s5c h LYS 69 CO 0.14 0.60 -0.00 -0.44 -0.57 0.00 0.00 179.45 179.18 1s5c h ASP 70 N 0.08 0.47 -0.75 0.86 3.32 -1.22 -2.76 116.42 116.41 1s5c h ASP 70 Ca -0.00 -0.31 -0.03 0.00 0.02 0.00 0.00 57.03 56.71 1s5c h ASP 70 Cb 0.96 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 40.35 1s5c h ASP 70 CO 0.07 0.66 0.34 0.74 -1.72 0.00 0.00 179.24 179.33 1s5c h THR 71 N 0.26 1.25 -0.05 0.35 2.02 -0.73 -2.34 112.91 113.67 1s5c h THR 71 Ca 0.08 -0.72 -0.18 0.00 0.77 0.00 0.00 66.41 66.36 1s5c h THR 71 Cb 0.42 0.34 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 1s5c h THR 71 CO 0.01 0.30 -0.74 -0.07 0.37 0.00 0.00 175.52 175.40 1s5c h LEU 72 N 1.06 0.34 -0.12 2.58 3.38 -1.26 -0.02 115.31 121.26 1s5c h LEU 72 Ca 0.25 -0.23 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1s5c h LEU 72 Cb 0.16 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.80 1s5c h LEU 72 CO -0.03 0.96 -0.02 -0.09 0.09 0.00 0.00 178.44 179.35 1s5c h ARG 73 N 0.19 0.23 0.00 1.13 2.43 -1.38 -2.04 114.38 114.94 1s5c h ARG 73 Ca -0.03 -0.08 -0.01 0.00 -0.81 0.00 0.00 59.98 59.05 1s5c h ARG 73 Cb 1.30 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.84 1s5c h ARG 73 CO 0.12 0.51 -0.05 0.97 -1.51 0.00 0.00 179.97 180.01 1s5c h ILE 74 N -0.06 0.09 -0.00 1.20 6.09 -1.41 -2.05 117.51 121.36 1s5c h ILE 74 Ca 0.03 -1.01 -0.00 0.00 -1.37 0.00 0.00 64.86 62.52 1s5c h ILE 74 Cb 0.41 1.93 -0.00 0.00 0.47 0.00 0.00 36.82 39.63 1s5c h ILE 74 CO 0.01 0.05 -0.00 0.00 -3.07 0.00 0.00 178.15 175.14 1s5c h ALA 75 N 1.95 0.00 -0.23 0.18 0.00 -0.97 -2.58 119.26 117.62 1s5c h ALA 75 Ca -0.00 -0.23 0.04 0.00 0.00 0.00 0.00 54.91 54.71 1s5c h ALA 75 Cb 0.93 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.68 1s5c h ALA 75 CO 0.01 -0.26 0.01 -0.92 0.00 0.00 0.00 179.25 178.08 1s5c h TYR 76 N -0.46 -0.00 0.00 0.00 3.20 -1.33 -2.58 116.97 115.80 1s5c h TYR 76 Ca 0.00 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.84 1s5c h TYR 76 Cb 0.47 0.03 -0.01 0.00 1.54 0.00 0.00 36.73 38.76 1s5c h TYR 76 CO 0.09 -0.03 -0.24 -0.07 -1.64 0.00 0.00 178.16 176.27 1s5c h LEU 77 N 0.08 0.00 0.00 2.82 3.38 -1.41 -2.73 115.31 117.44 1s5c h LEU 77 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1s5c h LEU 77 Cb 0.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1s5c h LEU 77 CO -0.17 0.24 -0.52 0.35 0.09 0.00 0.00 178.44 178.42 1s5c n THR 78 N -3.77 0.26 -3.11 0.22 -2.24 -0.97 -4.95 114.28 99.71 1s5c n THR 78 Ca -0.01 -0.19 -0.16 0.00 -2.27 0.00 0.00 64.05 61.41 1s5c n THR 78 Cb 0.34 -0.09 0.05 0.00 -2.10 0.00 0.00 70.33 68.53 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 -1.94 -4.90 -3.00 -0.78 1.02 -1.03 -4.99 120.64 105.02 1s5c n GLU 79 Ca 0.04 0.60 -0.40 0.00 -0.02 0.00 0.00 57.16 57.39 1s5c n GLU 79 Cb 0.41 -4.90 -0.05 0.00 -0.02 0.00 0.00 31.44 26.88 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 -3.15 3.39 0.02 0.62 0.00 -1.00 -4.82 121.76 116.83 1s5c s ALA 80 Ca 0.35 0.28 -0.30 0.00 0.00 0.00 0.00 51.96 52.28 1s5c s ALA 80 Cb -0.15 -2.97 -0.07 0.00 0.00 0.00 0.00 23.12 19.92 1s5c s ALA 80 CO 0.43 0.11 1.67 0.21 0.00 0.00 0.00 175.76 178.19 1s5c s LYS 81 N -0.27 4.19 -0.35 0.00 2.47 -1.26 -4.19 119.74 120.34 1s5c s LYS 81 Ca 0.38 2.30 -0.21 0.00 -1.56 0.00 0.00 55.97 56.88 1s5c s LYS 81 Cb -0.21 -3.78 0.00 0.00 -1.46 0.00 0.00 37.83 32.38 1s5c s LYS 81 CO 0.23 -0.79 0.64 0.08 0.16 0.00 0.00 175.35 175.68 1s5c s VAL 82 N 3.27 4.89 0.02 4.02 1.01 -0.95 -3.01 120.40 129.65 1s5c s VAL 82 Ca 0.75 0.65 -0.20 0.00 0.00 0.00 0.00 61.98 63.17 1s5c s VAL 82 Cb -0.38 -4.07 -0.11 0.00 0.00 0.00 0.00 36.38 31.82 1s5c s VAL 82 CO 0.32 -0.29 1.17 -0.08 0.00 0.00 0.00 175.10 176.22 1s5c h GLU 83 N 8.42 -0.70 -3.84 2.72 4.81 -1.47 -0.92 114.58 123.60 1s5c h GLU 83 Ca -0.26 0.05 -0.10 0.00 -0.13 0.00 0.00 59.36 58.91 1s5c h GLU 83 Cb 1.11 0.16 -0.16 0.00 0.63 0.00 0.00 28.75 30.50 1s5c h GLU 83 CO 0.83 -0.47 -0.46 0.15 -0.73 0.00 0.00 179.01 178.33 1s5c s LYS 84 N -4.37 0.72 -0.07 1.92 1.02 -1.16 -1.55 119.74 116.26 1s5c s LYS 84 Ca -0.11 -0.90 0.03 0.00 0.02 0.00 0.00 55.97 55.01 1s5c s LYS 84 Cb 0.01 0.29 0.01 0.00 -0.52 0.00 0.00 37.83 37.61 1s5c s LYS 84 CO 0.32 -0.20 -0.17 -0.51 -0.92 0.00 0.00 175.35 173.87 1s5c s LEU 85 N -2.58 1.85 -0.13 3.17 1.43 -0.60 -1.52 118.68 120.30 1s5c s LEU 85 Ca 0.01 -0.39 -0.22 0.00 -1.03 0.00 0.00 54.13 52.51 1s5c s LEU 85 Cb 0.03 -1.04 -0.03 0.00 0.03 0.00 0.00 46.19 45.18 1s5c s LEU 85 CO -0.08 0.10 0.64 0.00 0.23 0.00 0.00 176.35 177.24 1s5c s VAL 87 N 1.24 0.48 -0.19 0.00 -7.23 -0.86 -1.08 120.40 112.75 1s5c s VAL 87 Ca 0.32 -0.59 -0.29 0.00 -1.81 0.00 0.00 61.98 59.61 1s5c s VAL 87 Cb -0.16 -0.47 -0.03 0.00 0.56 0.00 0.00 36.38 36.27 1s5c s VAL 87 CO 0.13 -0.09 1.61 0.26 -0.31 0.00 0.00 175.10 176.70 1s5c s TRP 88 N -0.66 2.11 -1.70 2.82 0.51 0.01 -1.66 118.94 120.37 1s5c s TRP 88 Ca -0.03 0.51 0.30 0.00 -2.12 0.00 0.00 56.10 54.76 1s5c s TRP 88 Cb -0.05 -3.95 1.47 0.00 -0.81 0.00 0.00 33.47 30.13 1s5c s TRP 88 CO 0.00 -3.04 2.00 0.27 -0.51 0.00 0.00 176.95 175.67 1s5c n ASN 89 N 8.17 0.27 0.00 2.95 6.94 -1.08 -2.30 115.26 130.21 1s5c n ASN 89 Ca 0.18 -0.58 0.14 0.00 -0.02 0.00 0.00 54.58 54.30 1s5c n ASN 89 Cb 0.45 -0.12 0.69 0.00 -2.36 0.00 0.00 39.78 38.44 1s5c n ASN 89 CO 0.00 0.00 0.00 -0.46 -1.03 0.00 0.00 177.26 175.77 1s5c n ASN 90 N -1.01 0.00 -4.61 0.53 2.04 -1.26 -4.83 115.26 106.11 1s5c n ASN 90 Ca 0.17 -0.01 -0.26 0.00 -0.44 0.00 0.00 54.58 54.04 1s5c n ASN 90 Cb 0.23 -0.32 -0.08 0.00 -2.53 0.00 0.00 39.78 37.07 1s5c n ASN 90 CO 0.00 0.00 0.00 -1.59 -0.44 0.00 0.00 177.26 175.23 1s5c s LYS 91 N -2.65 2.21 -0.20 -3.83 -2.85 -1.25 -5.10 119.74 106.07 1s5c s LYS 91 Ca 0.24 -1.25 0.01 0.00 -1.00 0.00 0.00 55.97 53.97 1s5c s LYS 91 Cb 0.19 -2.22 0.04 0.00 -2.06 0.00 0.00 37.83 33.78 1s5c s LYS 91 CO 0.44 0.43 -0.11 0.99 0.10 0.00 0.00 175.35 177.20 1s5c s THR 92 N -1.83 1.67 0.93 3.79 2.01 -1.26 -2.62 115.64 118.32 1s5c s THR 92 Ca 0.27 -1.01 -0.12 0.00 0.31 0.00 0.00 61.69 61.13 1s5c s THR 92 Cb -0.08 -1.73 0.15 0.00 0.01 0.00 0.00 72.50 70.84 1s5c s THR 92 CO 0.17 0.18 1.11 -2.16 -0.69 0.00 0.00 174.62 173.24 1s5c s PRO 93 N 1.39 0.97 0.24 4.92 0.04 -1.26 -5.06 135.00 136.24 1s5c s PRO 93 Ca -0.01 0.46 -0.31 0.00 0.04 0.00 0.00 61.00 61.17 1s5c s PRO 93 Cb -0.16 -1.81 -0.12 0.00 0.04 0.00 0.00 34.50 32.46 1s5c s PRO 93 CO -0.08 -2.35 1.67 -1.01 0.04 0.00 0.00 177.00 175.27 1s5c s HIS 94 N -3.12 2.86 0.25 0.56 3.76 -1.08 -4.59 115.29 113.93 1s5c s HIS 94 Ca 0.64 0.51 -0.24 0.00 -0.15 0.00 0.00 55.06 55.82 1s5c s HIS 94 Cb -0.16 -4.11 -0.09 0.00 1.11 0.00 0.00 32.58 29.33 1s5c s HIS 94 CO 0.55 -4.03 0.83 0.00 -0.85 0.00 0.00 174.74 171.25 1s5c s ALA 95 N 0.75 3.34 -0.29 -1.40 0.00 -0.97 -2.31 121.76 120.88 1s5c s ALA 95 Ca 0.70 0.37 -0.23 0.00 0.00 0.00 0.00 51.96 52.80 1s5c s ALA 95 Cb -0.49 -3.01 -0.00 0.00 0.00 0.00 0.00 23.12 19.62 1s5c s ALA 95 CO 0.38 0.26 0.78 0.42 0.00 0.00 0.00 175.76 177.60 1s5c s ILE 96 N -1.45 4.82 -0.06 0.00 1.01 0.15 -0.81 121.20 124.86 1s5c s ILE 96 Ca 0.44 1.25 0.10 0.00 0.00 0.00 0.00 60.65 62.44 1s5c s ILE 96 Cb -0.19 -4.12 -0.23 0.00 0.01 0.00 0.00 42.46 37.92 1s5c s ILE 96 CO 0.24 -0.20 0.61 0.00 0.00 0.00 0.00 174.94 175.59 1s5c n ALA 97 N 6.13 1.41 -3.61 9.38 0.00 -0.24 -4.86 120.51 128.72 1s5c n ALA 97 Ca 0.04 -0.75 -0.08 0.00 0.00 0.00 0.00 53.44 52.65 1s5c n ALA 97 Cb 0.48 -0.82 -0.02 0.00 0.00 0.00 0.00 19.45 19.10 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 -2.59 -1.62 -0.07 0.00 0.00 -0.93 -4.98 121.76 111.57 1s5c s ALA 98 Ca -0.07 0.43 -0.05 0.00 0.00 0.00 0.00 51.96 52.26 1s5c s ALA 98 Cb 0.08 0.67 0.02 0.00 0.00 0.00 0.00 23.12 23.89 1s5c s ALA 98 CO 0.82 -0.86 0.17 -1.50 0.00 0.00 0.00 175.76 174.39 1s5c s ILE 99 N -3.46 -0.01 0.01 0.00 2.07 -1.26 -1.13 121.20 117.42 1s5c s ILE 99 Ca 0.07 0.04 0.08 0.00 -1.41 0.00 0.00 60.65 59.43 1s5c s ILE 99 Cb -0.02 -0.25 -0.02 0.00 0.13 0.00 0.00 42.46 42.29 1s5c s ILE 99 CO -0.04 0.02 -0.25 -0.94 -1.91 0.00 0.00 174.94 171.81 1s5c s SER 100 N 0.34 3.16 -0.04 4.50 1.04 -0.57 -5.02 113.70 117.11 1s5c s SER 100 Ca -0.02 -0.51 0.04 0.00 0.48 0.00 0.00 55.95 55.94 1s5c s SER 100 Cb -0.03 -0.34 -0.00 0.00 0.10 0.00 0.00 66.02 65.74 1s5c s SER 100 CO -0.01 0.29 -0.16 -0.04 0.98 0.00 0.00 173.24 174.30 1s5c s MET 101 N -0.92 1.64 -0.09 4.02 -1.94 -1.26 -1.27 119.30 119.48 1s5c s MET 101 Ca 0.11 -0.56 -0.07 0.00 -1.71 0.00 0.00 55.69 53.46 1s5c s MET 101 Cb -0.10 -1.44 0.03 0.00 2.01 0.00 0.00 34.83 35.33 1s5c s MET 101 CO 0.01 0.23 0.24 0.00 -0.01 0.00 0.00 175.02 175.48 1s5c s ALA 102 N 0.05 -0.57 -0.44 3.03 0.00 -1.16 -4.83 121.76 117.84 1s5c s ALA 102 Ca -0.03 0.74 0.00 0.00 0.00 0.00 0.00 51.96 52.67 1s5c s ALA 102 Cb -0.11 -0.44 0.00 0.00 0.00 0.00 0.00 23.12 22.57 1s5c s ALA 102 CO 0.02 -0.13 0.11 0.09 0.00 0.00 0.00 175.76 175.84