REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l42_1_A DATA FIRST_RESID 1079 DATA SEQUENCE EDSPLDALDL VWAKCRGYPS YPALIIDPKM PREGMFHHGV PIPVPPLEVL DATA SEQUENCE KLGEQMTQEA REHLYLVLFF DNKRTWQWLP RTKLVPLGVN QDLDKEKMLE DATA SEQUENCE GRKSNIRKSV QIAYHRALQH RSKVQGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1079 E HA 0.000 nan 4.350 nan 0.000 0.291 1079 E C 0.000 176.607 176.600 0.012 0.000 1.382 1079 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1079 E CB 0.000 29.716 29.700 0.028 0.000 0.812 1080 D N -0.428 119.972 120.400 -0.001 0.000 2.398 1080 D HA 0.279 4.934 4.640 0.025 0.000 0.210 1080 D C -0.017 176.266 176.300 -0.028 0.000 1.094 1080 D CA 0.623 54.612 54.000 -0.017 0.000 0.839 1080 D CB 1.102 41.880 40.800 -0.036 0.000 0.963 1080 D HN 0.260 nan 8.370 nan 0.000 0.506 1081 S N 1.045 116.742 115.700 -0.005 0.000 2.501 1081 S HA 0.322 4.808 4.470 0.025 0.000 0.301 1081 S C -1.647 173.014 174.600 0.103 0.000 1.096 1081 S CA -1.072 57.154 58.200 0.043 0.000 1.063 1081 S CB 2.472 65.715 63.200 0.073 0.000 1.042 1081 S HN -0.062 nan 8.310 nan 0.000 0.494 1082 P HA 0.065 nan 4.420 nan 0.000 0.223 1082 P C -0.346 176.998 177.300 0.073 0.000 1.151 1082 P CA 0.828 63.986 63.100 0.098 0.000 0.787 1082 P CB 0.155 31.915 31.700 0.101 0.000 0.788 1083 L N -0.136 121.146 121.223 0.098 0.000 2.346 1083 L HA 0.419 4.774 4.340 0.025 0.000 0.274 1083 L C -0.110 176.821 176.870 0.102 0.000 1.007 1083 L CA -0.922 53.912 54.840 -0.010 0.000 0.818 1083 L CB 1.696 43.561 42.059 -0.323 0.000 1.284 1083 L HN -0.281 nan 8.230 nan 0.000 0.424 1084 D N 1.157 121.589 120.400 0.053 0.000 2.269 1084 D HA 0.480 5.135 4.640 0.025 0.000 0.244 1084 D C -0.110 176.228 176.300 0.062 0.000 0.992 1084 D CA -0.314 53.733 54.000 0.079 0.000 0.894 1084 D CB 2.079 42.908 40.800 0.048 0.000 1.248 1084 D HN 0.575 nan 8.370 nan 0.000 0.468 1085 A N 1.448 124.312 122.820 0.073 0.000 2.565 1085 A HA 0.227 4.563 4.320 0.025 0.000 0.237 1085 A C 1.179 178.743 177.584 -0.033 0.000 1.053 1085 A CA 0.292 52.349 52.037 0.034 0.000 0.755 1085 A CB -0.388 18.629 19.000 0.028 0.000 0.980 1085 A HN 0.800 nan 8.150 nan 0.000 0.506 1086 L N -0.546 120.646 121.223 -0.052 0.000 4.950 1086 L HA -0.188 4.167 4.340 0.025 0.000 0.413 1086 L C -0.327 176.543 176.870 -0.000 0.000 1.020 1086 L CA 0.526 55.327 54.840 -0.065 0.000 1.239 1086 L CB -2.066 39.844 42.059 -0.248 0.000 2.004 1086 L HN 0.672 nan 8.230 nan 0.000 0.658 1087 D N 1.384 121.776 120.400 -0.012 0.000 2.382 1087 D HA 0.481 5.136 4.640 0.025 0.000 0.245 1087 D C 0.372 176.648 176.300 -0.040 0.000 1.120 1087 D CA -0.004 53.988 54.000 -0.012 0.000 0.890 1087 D CB 0.943 41.725 40.800 -0.030 0.000 1.201 1087 D HN 0.114 nan 8.370 nan 0.000 0.433 1088 L N 1.990 123.186 121.223 -0.045 0.000 2.331 1088 L HA 0.369 4.724 4.340 0.025 0.000 0.278 1088 L C 0.187 176.985 176.870 -0.121 0.000 1.106 1088 L CA -0.569 54.216 54.840 -0.092 0.000 0.824 1088 L CB 0.770 42.738 42.059 -0.152 0.000 1.142 1088 L HN 0.145 nan 8.230 nan 0.000 0.443 1089 V N -0.842 118.987 119.914 -0.142 0.000 3.007 1089 V HA 0.510 4.645 4.120 0.025 0.000 0.311 1089 V C -1.261 174.734 176.094 -0.165 0.000 1.120 1089 V CA -1.111 61.125 62.300 -0.106 0.000 0.980 1089 V CB 1.629 33.418 31.823 -0.057 0.000 1.033 1089 V HN 0.658 nan 8.190 nan 0.000 0.429 1090 W N 1.805 123.090 121.300 -0.025 0.000 2.311 1090 W HA 0.719 5.391 4.660 0.021 0.000 0.310 1090 W C 0.461 176.956 176.519 -0.040 0.000 1.274 1090 W CA 0.284 57.609 57.345 -0.033 0.000 1.215 1090 W CB 1.289 30.739 29.460 -0.016 0.000 1.227 1090 W HN 0.957 nan 8.180 nan 0.000 0.523 1091 A N 3.897 126.812 122.820 0.158 0.000 2.303 1091 A HA 0.611 4.946 4.320 0.025 0.000 0.320 1091 A C -0.951 176.709 177.584 0.126 0.000 1.192 1091 A CA -0.943 51.161 52.037 0.112 0.000 0.821 1091 A CB 1.030 20.092 19.000 0.103 0.000 1.188 1091 A HN 0.428 nan 8.150 nan 0.000 0.492 1092 K N 2.175 122.664 120.400 0.147 0.000 2.389 1092 K HA 0.531 4.866 4.320 0.025 0.000 0.261 1092 K C -1.271 175.432 176.600 0.172 0.000 1.014 1092 K CA -0.119 56.260 56.287 0.153 0.000 0.920 1092 K CB 0.346 32.916 32.500 0.117 0.000 1.149 1092 K HN 0.640 nan 8.250 nan 0.000 0.444 1093 C N 3.609 123.037 119.300 0.213 0.000 2.366 1093 C HA 0.488 4.963 4.460 0.025 0.000 0.345 1093 C C 0.209 175.373 174.990 0.291 0.000 1.209 1093 C CA -0.935 58.221 59.018 0.230 0.000 2.050 1093 C CB 0.807 28.654 27.740 0.178 0.000 2.359 1093 C HN 0.822 nan 8.230 nan 0.000 0.527 1094 R N 0.935 121.576 120.500 0.235 0.000 2.522 1094 R HA 0.372 4.727 4.340 0.025 0.000 0.284 1094 R C 1.265 177.710 176.300 0.242 0.000 1.032 1094 R CA 1.536 57.754 56.100 0.197 0.000 1.049 1094 R CB 0.018 30.399 30.300 0.136 0.000 0.956 1094 R HN 1.193 nan 8.270 nan 0.000 0.422 1095 G N 2.513 111.415 108.800 0.170 0.000 2.176 1095 G HA2 -0.295 3.680 3.960 0.025 0.000 0.253 1095 G HA3 -0.295 3.680 3.960 0.025 0.000 0.253 1095 G C -0.624 174.291 174.900 0.026 0.000 0.979 1095 G CA 0.064 45.208 45.100 0.072 0.000 0.641 1095 G HN 0.604 nan 8.290 nan 0.000 0.530 1096 Y N 0.823 121.206 120.300 0.139 0.000 2.536 1096 Y HA 0.617 5.180 4.550 0.021 0.000 0.347 1096 Y C -1.948 174.056 175.900 0.173 0.000 1.000 1096 Y CA -2.104 56.111 58.100 0.193 0.000 1.051 1096 Y CB 2.256 40.885 38.460 0.280 0.000 1.259 1096 Y HN -0.008 nan 8.280 nan 0.000 0.468 1097 P HA 0.093 nan 4.420 nan 0.000 0.274 1097 P C -0.624 176.818 177.300 0.237 0.000 1.256 1097 P CA -0.344 62.880 63.100 0.206 0.000 0.795 1097 P CB 0.839 32.615 31.700 0.127 0.000 1.038 1098 S N 0.267 116.036 115.700 0.116 0.000 2.558 1098 S HA 0.047 4.533 4.470 0.025 0.000 0.293 1098 S C -0.341 174.420 174.600 0.267 0.000 1.292 1098 S CA 0.588 58.884 58.200 0.160 0.000 1.063 1098 S CB -0.668 62.534 63.200 0.002 0.000 0.831 1098 S HN 0.351 nan 8.310 nan 0.000 0.499 1099 Y N 2.647 122.989 120.300 0.070 0.000 2.425 1099 Y HA 0.377 4.942 4.550 0.025 0.000 0.344 1099 Y C -2.457 173.260 175.900 -0.305 0.000 0.969 1099 Y CA -2.274 55.690 58.100 -0.227 0.000 1.052 1099 Y CB 1.802 39.621 38.460 -1.068 0.000 1.215 1099 Y HN 0.434 nan 8.280 nan 0.000 0.451 1100 P HA 0.337 nan 4.420 nan 0.000 0.268 1100 P C -1.279 175.998 177.300 -0.038 0.000 1.204 1100 P CA 0.284 63.158 63.100 -0.376 0.000 0.768 1100 P CB 0.821 32.259 31.700 -0.436 0.000 0.842 1101 A N 2.898 125.708 122.820 -0.016 0.000 2.610 1101 A HA 0.698 5.034 4.320 0.025 0.000 0.291 1101 A C -2.028 175.511 177.584 -0.076 0.000 1.086 1101 A CA -0.532 51.471 52.037 -0.055 0.000 0.677 1101 A CB 0.980 19.958 19.000 -0.036 0.000 1.278 1101 A HN 0.466 nan 8.150 nan 0.000 0.414 1102 L N 1.202 122.245 121.223 -0.301 0.000 2.333 1102 L HA 0.662 5.017 4.340 0.025 0.000 0.280 1102 L C -0.729 176.021 176.870 -0.200 0.000 1.004 1102 L CA -0.413 54.268 54.840 -0.265 0.000 0.820 1102 L CB 1.139 42.896 42.059 -0.503 0.000 1.247 1102 L HN 0.605 nan 8.230 nan 0.000 0.416 1103 I N 5.864 126.365 120.570 -0.115 0.000 2.556 1103 I HA 0.206 4.391 4.170 0.025 0.000 0.284 1103 I C -0.210 175.881 176.117 -0.043 0.000 1.114 1103 I CA 0.253 61.519 61.300 -0.057 0.000 1.418 1103 I CB 0.523 38.512 38.000 -0.018 0.000 1.394 1103 I HN 0.499 nan 8.210 nan 0.000 0.552 1104 I N 4.882 125.444 120.570 -0.013 0.000 2.545 1104 I HA 0.181 4.367 4.170 0.025 0.000 0.292 1104 I C -0.340 175.799 176.117 0.037 0.000 1.040 1104 I CA -0.759 60.554 61.300 0.021 0.000 1.068 1104 I CB 2.126 40.182 38.000 0.094 0.000 1.251 1104 I HN 0.476 nan 8.210 nan 0.000 0.424 1105 D N 8.240 128.667 120.400 0.045 0.000 2.339 1105 D HA 0.127 4.783 4.640 0.025 0.000 0.256 1105 D C -1.589 174.740 176.300 0.047 0.000 1.214 1105 D CA -2.111 51.925 54.000 0.059 0.000 0.877 1105 D CB 1.348 42.179 40.800 0.052 0.000 1.111 1105 D HN 0.200 nan 8.370 nan 0.000 0.478 1106 P HA -0.089 nan 4.420 nan 0.000 0.226 1106 P C 0.594 177.931 177.300 0.061 0.000 1.153 1106 P CA 0.555 63.696 63.100 0.068 0.000 0.777 1106 P CB 0.405 32.239 31.700 0.222 0.000 0.794 1107 K N 0.160 120.598 120.400 0.063 0.000 2.404 1107 K HA 0.144 4.480 4.320 0.025 0.000 0.194 1107 K C 1.345 177.966 176.600 0.034 0.000 1.023 1107 K CA -0.236 56.077 56.287 0.045 0.000 1.094 1107 K CB -0.869 31.659 32.500 0.047 0.000 0.841 1107 K HN 0.432 nan 8.250 nan 0.000 0.523 1108 M N 1.088 120.708 119.600 0.035 0.000 2.246 1108 M HA 0.101 4.596 4.480 0.025 0.000 0.327 1108 M C -2.082 174.238 176.300 0.032 0.000 1.090 1108 M CA -0.970 54.351 55.300 0.036 0.000 1.087 1108 M CB -0.737 31.887 32.600 0.041 0.000 1.587 1108 M HN -0.270 nan 8.290 nan 0.000 0.444 1109 P HA -0.013 nan 4.420 nan 0.000 0.259 1109 P C 0.483 177.803 177.300 0.033 0.000 1.163 1109 P CA 0.661 63.781 63.100 0.034 0.000 0.760 1109 P CB 0.277 32.003 31.700 0.043 0.000 0.762 1110 R N 2.935 123.448 120.500 0.022 0.000 2.152 1110 R HA -0.080 4.275 4.340 0.025 0.000 0.232 1110 R C 1.924 178.240 176.300 0.027 0.000 1.117 1110 R CA 2.208 58.317 56.100 0.015 0.000 0.981 1110 R CB -1.751 28.552 30.300 0.005 0.000 0.870 1110 R HN 0.644 nan 8.270 nan 0.000 0.451 1111 E N -0.082 120.139 120.200 0.034 0.000 2.476 1111 E HA 0.438 4.803 4.350 0.025 0.000 0.191 1111 E C 1.110 177.754 176.600 0.073 0.000 1.064 1111 E CA 0.640 57.066 56.400 0.044 0.000 0.866 1111 E CB -0.832 28.888 29.700 0.033 0.000 0.952 1111 E HN 1.737 nan 8.360 nan 0.000 0.492 1112 G N -0.489 108.362 108.800 0.085 0.000 2.570 1112 G HA2 0.159 4.134 3.960 0.025 0.000 0.686 1112 G HA3 0.159 4.134 3.960 0.025 0.000 0.686 1112 G C -0.389 174.609 174.900 0.164 0.000 1.257 1112 G CA -0.247 44.934 45.100 0.135 0.000 0.846 1112 G HN 0.762 nan 8.290 nan 0.000 0.627 1113 M N 0.309 120.042 119.600 0.222 0.000 2.413 1113 M HA 0.721 5.216 4.480 0.025 0.000 0.287 1113 M C -1.718 174.780 176.300 0.330 0.000 1.186 1113 M CA -0.702 54.736 55.300 0.230 0.000 0.927 1113 M CB 1.921 34.598 32.600 0.127 0.000 1.715 1113 M HN 0.603 nan 8.290 nan 0.000 0.478 1114 F N 1.306 121.291 119.950 0.059 0.000 2.575 1114 F HA 0.502 5.044 4.527 0.026 0.000 0.330 1114 F C -0.513 175.371 175.800 0.139 0.000 1.056 1114 F CA -0.547 57.502 58.000 0.081 0.000 0.964 1114 F CB 1.547 40.572 39.000 0.041 0.000 1.258 1114 F HN 0.622 nan 8.300 nan 0.000 0.484 1115 H N 1.696 120.849 119.070 0.138 0.000 3.078 1115 H HA 0.292 4.864 4.556 0.027 0.000 0.319 1115 H C -0.512 174.907 175.328 0.153 0.000 0.995 1115 H CA -0.914 55.204 56.048 0.117 0.000 1.417 1115 H CB -0.190 29.656 29.762 0.139 0.000 1.598 1115 H HN 0.560 nan 8.280 nan 0.000 0.515 1116 H N 3.736 122.768 119.070 -0.063 0.000 2.626 1116 H HA -0.209 4.362 4.556 0.025 0.000 0.317 1116 H C 1.334 176.648 175.328 -0.023 0.000 1.140 1116 H CA 1.503 57.482 56.048 -0.114 0.000 1.134 1116 H CB -1.216 28.366 29.762 -0.301 0.000 1.486 1116 H HN 1.106 nan 8.280 nan 0.000 0.417 1117 G N -1.413 107.491 108.800 0.173 0.000 2.199 1117 G HA2 -0.316 3.659 3.960 0.025 0.000 0.254 1117 G HA3 -0.316 3.659 3.960 0.025 0.000 0.254 1117 G C 0.285 175.332 174.900 0.244 0.000 0.982 1117 G CA 0.187 45.438 45.100 0.252 0.000 0.632 1117 G HN 0.465 nan 8.290 nan 0.000 0.529 1118 V N 3.324 123.273 119.914 0.058 0.000 2.407 1118 V HA 0.510 4.646 4.120 0.025 0.000 0.278 1118 V C -1.533 174.224 176.094 -0.561 0.000 1.037 1118 V CA -1.605 60.596 62.300 -0.164 0.000 0.900 1118 V CB 1.658 33.392 31.823 -0.150 0.000 0.983 1118 V HN 0.200 nan 8.190 nan 0.000 0.459 1119 P HA 0.256 nan 4.420 nan 0.000 0.275 1119 P C -0.949 176.080 177.300 -0.451 0.000 1.227 1119 P CA -0.165 62.156 63.100 -1.299 0.000 0.781 1119 P CB 0.922 32.077 31.700 -0.908 0.000 0.906 1120 I N 4.682 125.086 120.570 -0.277 0.000 2.354 1120 I HA 0.304 4.489 4.170 0.025 0.000 0.292 1120 I C -2.139 173.964 176.117 -0.023 0.000 0.989 1120 I CA -3.289 57.966 61.300 -0.075 0.000 1.188 1120 I CB 0.590 38.589 38.000 -0.001 0.000 1.342 1120 I HN 0.116 nan 8.210 nan 0.000 0.457 1121 P HA 0.059 nan 4.420 nan 0.000 0.264 1121 P C -0.359 177.082 177.300 0.235 0.000 1.193 1121 P CA -0.087 63.076 63.100 0.105 0.000 0.763 1121 P CB 0.456 32.193 31.700 0.061 0.000 0.810 1122 V N 6.577 126.594 119.914 0.172 0.000 2.488 1122 V HA 0.179 4.314 4.120 0.025 0.000 0.277 1122 V C -1.890 174.187 176.094 -0.029 0.000 1.046 1122 V CA -1.667 60.684 62.300 0.084 0.000 0.986 1122 V CB 0.440 32.286 31.823 0.039 0.000 0.989 1122 V HN 0.535 nan 8.190 nan 0.000 0.475 1123 P HA 0.186 nan 4.420 nan 0.000 0.263 1123 P C -2.523 174.481 177.300 -0.494 0.000 1.195 1123 P CA -0.874 61.720 63.100 -0.843 0.000 0.762 1123 P CB -0.220 31.092 31.700 -0.645 0.000 0.799 1124 P HA 0.071 nan 4.420 nan 0.000 0.269 1124 P C 1.090 178.256 177.300 -0.222 0.000 1.209 1124 P CA -0.002 62.929 63.100 -0.281 0.000 0.776 1124 P CB 0.467 32.019 31.700 -0.247 0.000 0.876 1125 L N 1.385 122.532 121.223 -0.127 0.000 2.081 1125 L HA -0.288 4.067 4.340 0.025 0.000 0.212 1125 L C 2.740 179.561 176.870 -0.081 0.000 1.080 1125 L CA 2.391 57.178 54.840 -0.088 0.000 0.754 1125 L CB -1.321 40.703 42.059 -0.059 0.000 0.893 1125 L HN 0.482 nan 8.230 nan 0.000 0.433 1126 E N -0.150 120.000 120.200 -0.085 0.000 2.106 1126 E HA -0.136 4.229 4.350 0.025 0.000 0.192 1126 E C 2.193 178.760 176.600 -0.055 0.000 0.984 1126 E CA 1.610 57.972 56.400 -0.063 0.000 0.806 1126 E CB -0.939 28.731 29.700 -0.051 0.000 0.750 1126 E HN 0.304 nan 8.360 nan 0.000 0.458 1127 V N 0.858 120.710 119.914 -0.103 0.000 2.358 1127 V HA -0.195 3.940 4.120 0.025 0.000 0.246 1127 V C 2.718 178.903 176.094 0.151 0.000 1.047 1127 V CA 1.682 63.961 62.300 -0.035 0.000 1.035 1127 V CB -0.405 31.191 31.823 -0.379 0.000 0.658 1127 V HN 0.553 nan 8.190 nan 0.000 0.452 1128 L N 0.052 121.301 121.223 0.043 0.000 2.093 1128 L HA -0.178 4.177 4.340 0.025 0.000 0.208 1128 L C 2.787 179.626 176.870 -0.051 0.000 1.085 1128 L CA 1.813 56.711 54.840 0.096 0.000 0.755 1128 L CB -0.776 41.296 42.059 0.021 0.000 0.904 1128 L HN 0.316 nan 8.230 nan 0.000 0.435 1129 K N 0.798 121.158 120.400 -0.067 0.000 2.026 1129 K HA -0.189 4.147 4.320 0.025 0.000 0.208 1129 K C 2.107 178.610 176.600 -0.162 0.000 1.048 1129 K CA 1.373 57.597 56.287 -0.105 0.000 0.929 1129 K CB -0.747 31.708 32.500 -0.074 0.000 0.713 1129 K HN 0.291 nan 8.250 nan 0.000 0.439 1130 L N 1.067 122.211 121.223 -0.132 0.000 2.013 1130 L HA -0.007 4.349 4.340 0.025 0.000 0.212 1130 L C 2.428 179.010 176.870 -0.480 0.000 1.073 1130 L CA 2.784 57.513 54.840 -0.185 0.000 0.753 1130 L CB -1.380 40.657 42.059 -0.038 0.000 0.890 1130 L HN 0.425 nan 8.230 nan 0.000 0.432 1131 G N -1.259 107.043 108.800 -0.831 0.000 2.476 1131 G HA2 -0.308 3.667 3.960 0.025 0.000 0.218 1131 G HA3 -0.308 3.667 3.960 0.025 0.000 0.218 1131 G C 1.473 175.751 174.900 -1.036 0.000 1.164 1131 G CA 0.901 44.847 45.100 -1.924 0.000 0.768 1131 G HN 0.570 nan 8.290 nan 0.000 0.560 1132 E N -0.390 119.459 120.200 -0.585 0.000 2.085 1132 E HA -0.160 4.205 4.350 0.025 0.000 0.194 1132 E C 2.784 179.213 176.600 -0.286 0.000 0.994 1132 E CA 1.023 57.212 56.400 -0.352 0.000 0.801 1132 E CB -0.031 29.538 29.700 -0.218 0.000 0.743 1132 E HN 0.302 nan 8.360 nan 0.000 0.453 1133 Q N -0.211 119.431 119.800 -0.265 0.000 2.123 1133 Q HA -0.057 4.298 4.340 0.025 0.000 0.199 1133 Q C 2.140 178.024 176.000 -0.193 0.000 0.966 1133 Q CA 1.105 56.795 55.803 -0.188 0.000 0.845 1133 Q CB -0.133 28.520 28.738 -0.142 0.000 0.907 1133 Q HN 0.395 nan 8.270 nan 0.000 0.439 1134 M N -0.277 119.162 119.600 -0.268 0.000 2.086 1134 M HA -0.142 4.353 4.480 0.025 0.000 0.261 1134 M C 2.087 178.267 176.300 -0.201 0.000 1.067 1134 M CA 1.592 56.761 55.300 -0.219 0.000 1.116 1134 M CB -0.479 31.968 32.600 -0.255 0.000 1.348 1134 M HN 0.087 nan 8.290 nan 0.000 0.407 1135 T N -0.004 114.375 114.554 -0.291 0.000 2.788 1135 T HA -0.229 4.136 4.350 0.025 0.000 0.268 1135 T C 1.701 176.318 174.700 -0.138 0.000 1.044 1135 T CA 1.454 63.421 62.100 -0.222 0.000 1.139 1135 T CB -0.333 68.360 68.868 -0.291 0.000 0.867 1135 T HN 0.468 nan 8.240 nan 0.000 0.454 1136 Q N 0.460 120.176 119.800 -0.140 0.000 2.077 1136 Q HA -0.203 4.152 4.340 0.025 0.000 0.206 1136 Q C 1.750 177.710 176.000 -0.067 0.000 0.989 1136 Q CA 1.492 57.239 55.803 -0.093 0.000 0.853 1136 Q CB 0.050 28.734 28.738 -0.091 0.000 0.907 1136 Q HN 0.385 nan 8.270 nan 0.000 0.418 1137 E N -0.491 119.669 120.200 -0.067 0.000 2.452 1137 E HA 0.185 4.550 4.350 0.025 0.000 0.197 1137 E C -0.052 176.530 176.600 -0.030 0.000 1.022 1137 E CA 0.408 56.783 56.400 -0.042 0.000 0.890 1137 E CB 0.472 30.149 29.700 -0.038 0.000 0.918 1137 E HN 0.360 nan 8.360 nan 0.000 0.496 1138 A N 0.964 123.761 122.820 -0.037 0.000 2.386 1138 A HA 0.429 4.765 4.320 0.025 0.000 0.248 1138 A C 1.533 179.116 177.584 -0.001 0.000 1.082 1138 A CA 0.551 52.580 52.037 -0.014 0.000 0.789 1138 A CB 0.446 19.435 19.000 -0.018 0.000 1.025 1138 A HN 0.232 nan 8.150 nan 0.000 0.490 1139 R N 0.485 120.995 120.500 0.017 0.000 2.240 1139 R HA 0.313 4.668 4.340 0.025 0.000 0.203 1139 R C 0.586 176.908 176.300 0.036 0.000 1.011 1139 R CA 1.638 57.752 56.100 0.023 0.000 1.007 1139 R CB -0.753 29.564 30.300 0.028 0.000 0.911 1139 R HN 0.872 nan 8.270 nan 0.000 0.468 1140 E N -1.769 118.459 120.200 0.047 0.000 2.445 1140 E HA 0.371 4.736 4.350 0.025 0.000 0.273 1140 E C -1.435 175.211 176.600 0.076 0.000 0.961 1140 E CA -1.003 55.442 56.400 0.075 0.000 0.807 1140 E CB 0.521 30.281 29.700 0.101 0.000 1.362 1140 E HN 0.607 nan 8.360 nan 0.000 0.453 1141 H N 0.095 119.155 119.070 -0.017 0.000 3.064 1141 H HA 0.161 4.735 4.556 0.030 0.000 0.329 1141 H C -0.410 174.872 175.328 -0.078 0.000 1.020 1141 H CA 0.371 56.364 56.048 -0.091 0.000 1.402 1141 H CB 0.002 29.651 29.762 -0.189 0.000 1.379 1141 H HN 0.311 nan 8.280 nan 0.000 0.594 1142 L N 6.538 127.415 121.223 -0.577 0.000 2.282 1142 L HA 0.251 4.606 4.340 0.025 0.000 0.288 1142 L C -0.504 176.107 176.870 -0.432 0.000 1.033 1142 L CA -0.771 53.906 54.840 -0.271 0.000 0.807 1142 L CB 0.681 42.751 42.059 0.018 0.000 1.209 1142 L HN 0.651 nan 8.230 nan 0.000 0.423 1143 Y N 2.643 122.927 120.300 -0.027 0.000 2.307 1143 Y HA 0.337 4.899 4.550 0.019 0.000 0.324 1143 Y C 0.103 175.950 175.900 -0.089 0.000 1.238 1143 Y CA -0.529 57.580 58.100 0.014 0.000 1.280 1143 Y CB 1.266 39.760 38.460 0.057 0.000 1.248 1143 Y HN 0.351 nan 8.280 nan 0.000 0.508 1144 L N 4.310 125.408 121.223 -0.208 0.000 2.275 1144 L HA 0.665 5.020 4.340 0.025 0.000 0.288 1144 L C -0.667 176.066 176.870 -0.229 0.000 1.046 1144 L CA -0.697 53.742 54.840 -0.668 0.000 0.805 1144 L CB 0.737 42.179 42.059 -1.028 0.000 1.193 1144 L HN 0.463 nan 8.230 nan 0.000 0.426 1145 V N 3.573 123.367 119.914 -0.200 0.000 2.864 1145 V HA 0.695 4.831 4.120 0.025 0.000 0.314 1145 V C -1.291 174.666 176.094 -0.228 0.000 1.073 1145 V CA -0.939 61.282 62.300 -0.132 0.000 0.956 1145 V CB 1.929 33.733 31.823 -0.031 0.000 1.023 1145 V HN 0.753 nan 8.190 nan 0.000 0.435 1146 L N 4.158 125.141 121.223 -0.401 0.000 2.316 1146 L HA 0.680 5.035 4.340 0.025 0.000 0.280 1146 L C -0.690 175.896 176.870 -0.474 0.000 1.006 1146 L CA -0.397 53.994 54.840 -0.748 0.000 0.836 1146 L CB 0.898 42.252 42.059 -1.174 0.000 1.221 1146 L HN 0.670 nan 8.230 nan 0.000 0.418 1147 F N 4.137 123.745 119.950 -0.570 0.000 2.553 1147 F HA 0.081 4.620 4.527 0.021 0.000 0.356 1147 F C 0.866 176.405 175.800 -0.435 0.000 1.142 1147 F CA 0.121 57.885 58.000 -0.393 0.000 1.322 1147 F CB 0.006 38.776 39.000 -0.383 0.000 1.126 1147 F HN 0.387 nan 8.300 nan 0.000 0.599 1148 F N 1.327 121.282 119.950 0.008 0.000 2.811 1148 F HA 0.058 4.601 4.527 0.026 0.000 0.292 1148 F C 0.760 176.600 175.800 0.068 0.000 1.240 1148 F CA -0.572 57.408 58.000 -0.033 0.000 1.422 1148 F CB -1.110 37.828 39.000 -0.103 0.000 1.045 1148 F HN 0.280 nan 8.300 nan 0.000 0.512 1149 D N -2.125 118.396 120.400 0.201 0.000 2.432 1149 D HA 0.002 4.657 4.640 0.025 0.000 0.258 1149 D C 1.116 177.476 176.300 0.100 0.000 1.146 1149 D CA -0.593 53.533 54.000 0.210 0.000 1.015 1149 D CB 0.379 41.296 40.800 0.195 0.000 1.107 1149 D HN 0.013 nan 8.370 nan 0.000 0.529 1150 N N -0.200 118.562 118.700 0.104 0.000 2.166 1150 N HA -0.166 4.589 4.740 0.025 0.000 0.186 1150 N C 1.062 176.588 175.510 0.026 0.000 1.019 1150 N CA 0.915 54.003 53.050 0.064 0.000 0.856 1150 N CB 0.084 38.615 38.487 0.073 0.000 0.993 1150 N HN 0.349 nan 8.380 nan 0.000 0.426 1151 K N 0.626 121.037 120.400 0.019 0.000 2.486 1151 K HA 0.085 4.420 4.320 0.025 0.000 0.194 1151 K C -0.206 176.358 176.600 -0.060 0.000 1.033 1151 K CA 0.060 56.343 56.287 -0.007 0.000 1.004 1151 K CB 0.224 32.724 32.500 0.001 0.000 0.798 1151 K HN 0.152 nan 8.250 nan 0.000 0.495 1152 R N 1.005 121.436 120.500 -0.116 0.000 3.152 1152 R HA -0.109 4.246 4.340 0.025 0.000 0.252 1152 R C -1.024 175.047 176.300 -0.382 0.000 0.930 1152 R CA 0.391 56.336 56.100 -0.259 0.000 0.642 1152 R CB -2.645 27.543 30.300 -0.186 0.000 1.205 1152 R HN 0.046 nan 8.270 nan 0.000 0.452 1153 T N 0.978 115.288 114.554 -0.406 0.000 2.727 1153 T HA 0.182 4.547 4.350 0.025 0.000 0.295 1153 T C 0.172 174.454 174.700 -0.696 0.000 0.915 1153 T CA -0.114 61.684 62.100 -0.504 0.000 1.066 1153 T CB 0.204 68.661 68.868 -0.685 0.000 0.891 1153 T HN 0.217 nan 8.240 nan 0.000 0.516 1154 W N 2.875 123.934 121.300 -0.401 0.000 2.316 1154 W HA 0.467 5.139 4.660 0.019 0.000 0.321 1154 W C 0.565 176.817 176.519 -0.446 0.000 1.203 1154 W CA -0.641 56.465 57.345 -0.398 0.000 1.214 1154 W CB 0.686 29.979 29.460 -0.278 0.000 1.169 1154 W HN 0.291 nan 8.180 nan 0.000 0.561 1155 Q N 1.843 121.506 119.800 -0.228 0.000 2.340 1155 Q HA 0.215 4.570 4.340 0.025 0.000 0.276 1155 Q C -1.612 174.279 176.000 -0.182 0.000 1.048 1155 Q CA -0.972 54.719 55.803 -0.187 0.000 0.832 1155 Q CB 1.854 30.425 28.738 -0.278 0.000 1.373 1155 Q HN 0.564 nan 8.270 nan 0.000 0.409 1156 W N 2.963 124.273 121.300 0.016 0.000 2.391 1156 W HA 0.682 5.354 4.660 0.020 0.000 0.311 1156 W C -0.228 176.319 176.519 0.046 0.000 1.087 1156 W CA -0.211 57.151 57.345 0.028 0.000 1.209 1156 W CB 0.913 30.366 29.460 -0.012 0.000 1.273 1156 W HN 0.317 nan 8.180 nan 0.000 0.482 1157 L N 5.586 126.976 121.223 0.279 0.000 2.466 1157 L HA 0.513 4.868 4.340 0.025 0.000 0.258 1157 L C -2.182 174.853 176.870 0.275 0.000 0.973 1157 L CA -2.331 52.647 54.840 0.229 0.000 0.826 1157 L CB 2.964 45.134 42.059 0.184 0.000 1.372 1157 L HN 0.084 nan 8.230 nan 0.000 0.409 1158 P HA 0.160 nan 4.420 nan 0.000 0.276 1158 P C 0.022 177.505 177.300 0.304 0.000 1.261 1158 P CA -0.516 62.746 63.100 0.271 0.000 0.800 1158 P CB 1.091 32.894 31.700 0.172 0.000 1.066 1159 R N 0.364 121.093 120.500 0.382 0.000 2.117 1159 R HA -0.133 4.222 4.340 0.025 0.000 0.243 1159 R C 1.842 178.216 176.300 0.123 0.000 1.143 1159 R CA 2.539 58.781 56.100 0.237 0.000 0.968 1159 R CB -1.035 29.444 30.300 0.299 0.000 0.863 1159 R HN 0.645 nan 8.270 nan 0.000 0.444 1160 T N -1.063 113.569 114.554 0.131 0.000 2.897 1160 T HA -0.066 4.299 4.350 0.025 0.000 0.271 1160 T C 1.324 176.075 174.700 0.084 0.000 1.084 1160 T CA 0.958 63.115 62.100 0.094 0.000 1.123 1160 T CB 0.002 68.923 68.868 0.088 0.000 0.865 1160 T HN 0.081 nan 8.240 nan 0.000 0.496 1161 K N 0.766 121.226 120.400 0.100 0.000 2.397 1161 K HA 0.430 4.765 4.320 0.025 0.000 0.202 1161 K C 0.054 176.710 176.600 0.093 0.000 1.022 1161 K CA -0.027 56.320 56.287 0.099 0.000 1.141 1161 K CB 0.378 32.950 32.500 0.120 0.000 0.857 1161 K HN 0.460 nan 8.250 nan 0.000 0.514 1162 L N 0.290 121.551 121.223 0.064 0.000 2.362 1162 L HA 0.562 4.917 4.340 0.025 0.000 0.271 1162 L C -0.767 176.129 176.870 0.043 0.000 1.002 1162 L CA -1.137 53.725 54.840 0.037 0.000 0.818 1162 L CB 2.462 44.479 42.059 -0.071 0.000 1.298 1162 L HN -0.342 nan 8.230 nan 0.000 0.420 1163 V N 3.479 123.449 119.914 0.094 0.000 2.932 1163 V HA 0.525 4.660 4.120 0.025 0.000 0.307 1163 V C -2.456 173.721 176.094 0.138 0.000 1.147 1163 V CA -1.988 60.373 62.300 0.101 0.000 0.951 1163 V CB 3.298 35.186 31.823 0.108 0.000 1.031 1163 V HN 0.489 nan 8.190 nan 0.000 0.426 1164 P HA 0.179 nan 4.420 nan 0.000 0.265 1164 P C -1.032 176.355 177.300 0.145 0.000 1.187 1164 P CA 0.341 63.482 63.100 0.068 0.000 0.766 1164 P CB 0.397 32.124 31.700 0.046 0.000 0.820 1165 L N 2.192 123.430 121.223 0.025 0.000 2.325 1165 L HA 0.639 4.994 4.340 0.025 0.000 0.278 1165 L C 1.032 177.880 176.870 -0.037 0.000 1.023 1165 L CA 0.129 54.941 54.840 -0.047 0.000 0.811 1165 L CB 0.962 42.715 42.059 -0.509 0.000 1.249 1165 L HN 0.678 nan 8.230 nan 0.000 0.431 1166 G N 2.776 111.623 108.800 0.079 0.000 2.143 1166 G HA2 -0.230 3.745 3.960 0.025 0.000 0.249 1166 G HA3 -0.230 3.745 3.960 0.025 0.000 0.249 1166 G C 0.282 175.219 174.900 0.061 0.000 0.981 1166 G CA 0.401 45.532 45.100 0.052 0.000 0.665 1166 G HN 0.543 nan 8.290 nan 0.000 0.528 1167 V N -0.159 119.806 119.914 0.085 0.000 2.599 1167 V HA 0.257 4.392 4.120 0.025 0.000 0.237 1167 V C 1.249 177.383 176.094 0.067 0.000 1.081 1167 V CA 1.358 63.693 62.300 0.059 0.000 1.107 1167 V CB 0.169 32.023 31.823 0.053 0.000 0.808 1167 V HN 0.515 nan 8.190 nan 0.000 0.486 1168 N N 0.483 119.235 118.700 0.087 0.000 2.446 1168 N HA 0.243 4.999 4.740 0.025 0.000 0.265 1168 N C 0.954 176.510 175.510 0.077 0.000 0.975 1168 N CA 0.659 53.749 53.050 0.066 0.000 0.928 1168 N CB 2.073 40.591 38.487 0.051 0.000 1.160 1168 N HN 0.288 nan 8.380 nan 0.000 0.495 1169 Q N 2.872 122.705 119.800 0.055 0.000 2.084 1169 Q HA -0.182 4.173 4.340 0.025 0.000 0.202 1169 Q C 1.193 177.203 176.000 0.017 0.000 0.978 1169 Q CA 1.907 57.738 55.803 0.046 0.000 0.844 1169 Q CB -0.531 28.223 28.738 0.026 0.000 0.898 1169 Q HN 0.710 nan 8.270 nan 0.000 0.426 1170 D N 0.090 120.492 120.400 0.002 0.000 2.117 1170 D HA -0.080 4.575 4.640 0.025 0.000 0.197 1170 D C 1.939 178.211 176.300 -0.045 0.000 0.987 1170 D CA 1.148 55.134 54.000 -0.024 0.000 0.829 1170 D CB -0.262 40.524 40.800 -0.023 0.000 0.961 1170 D HN 0.479 nan 8.370 nan 0.000 0.460 1171 L N 0.755 121.961 121.223 -0.028 0.000 2.012 1171 L HA -0.216 4.139 4.340 0.025 0.000 0.210 1171 L C 1.624 178.422 176.870 -0.121 0.000 1.073 1171 L CA 1.701 56.502 54.840 -0.065 0.000 0.748 1171 L CB -0.105 41.950 42.059 -0.007 0.000 0.891 1171 L HN -0.131 nan 8.230 nan 0.000 0.431 1172 D N -0.292 120.127 120.400 0.032 0.000 2.117 1172 D HA -0.229 4.426 4.640 0.025 0.000 0.197 1172 D C 2.095 178.336 176.300 -0.099 0.000 0.987 1172 D CA 1.249 55.339 54.000 0.151 0.000 0.829 1172 D CB -0.056 40.945 40.800 0.335 0.000 0.961 1172 D HN 0.311 nan 8.370 nan 0.000 0.460 1173 K N 0.672 121.007 120.400 -0.108 0.000 2.057 1173 K HA -0.136 4.199 4.320 0.025 0.000 0.206 1173 K C 1.848 178.333 176.600 -0.192 0.000 1.050 1173 K CA 1.030 57.230 56.287 -0.145 0.000 0.935 1173 K CB 0.111 32.551 32.500 -0.099 0.000 0.715 1173 K HN 0.104 nan 8.250 nan 0.000 0.439 1174 E N 0.326 120.405 120.200 -0.201 0.000 2.058 1174 E HA -0.196 4.169 4.350 0.025 0.000 0.194 1174 E C 1.955 178.358 176.600 -0.328 0.000 0.997 1174 E CA 1.208 57.475 56.400 -0.220 0.000 0.801 1174 E CB 0.115 29.698 29.700 -0.195 0.000 0.746 1174 E HN 0.146 nan 8.360 nan 0.000 0.450 1175 K N 0.363 120.428 120.400 -0.559 0.000 2.097 1175 K HA -0.091 4.244 4.320 0.025 0.000 0.206 1175 K C 2.014 178.234 176.600 -0.633 0.000 1.049 1175 K CA 1.202 56.968 56.287 -0.869 0.000 0.933 1175 K CB -0.340 30.935 32.500 -2.042 0.000 0.717 1175 K HN 0.257 nan 8.250 nan 0.000 0.442 1176 M N 0.456 119.786 119.600 -0.450 0.000 2.358 1176 M HA -0.087 4.408 4.480 0.025 0.000 0.264 1176 M C 1.752 177.960 176.300 -0.154 0.000 1.064 1176 M CA 1.170 56.354 55.300 -0.193 0.000 1.093 1176 M CB -0.245 32.266 32.600 -0.149 0.000 1.401 1176 M HN -0.015 nan 8.290 nan 0.000 0.440 1177 L N -0.628 120.493 121.223 -0.169 0.000 2.599 1177 L HA -0.036 4.320 4.340 0.025 0.000 0.230 1177 L C 1.818 178.626 176.870 -0.102 0.000 1.141 1177 L CA 0.287 55.057 54.840 -0.118 0.000 0.877 1177 L CB -0.434 41.560 42.059 -0.108 0.000 1.009 1177 L HN 0.310 nan 8.230 nan 0.000 0.447 1178 E N 0.761 120.886 120.200 -0.125 0.000 2.150 1178 E HA -0.052 4.313 4.350 0.025 0.000 0.193 1178 E C 1.303 177.880 176.600 -0.039 0.000 0.985 1178 E CA 0.341 56.690 56.400 -0.085 0.000 0.814 1178 E CB -0.079 29.563 29.700 -0.097 0.000 0.752 1178 E HN 0.455 nan 8.360 nan 0.000 0.466 1179 G N 0.243 109.023 108.800 -0.033 0.000 2.265 1179 G HA2 0.033 4.008 3.960 0.025 0.000 0.240 1179 G HA3 0.033 4.008 3.960 0.025 0.000 0.240 1179 G C 0.832 175.731 174.900 -0.002 0.000 1.270 1179 G CA 0.402 45.502 45.100 -0.001 0.000 0.901 1179 G HN 0.273 nan 8.290 nan 0.000 0.507 1180 R N 1.009 121.516 120.500 0.011 0.000 2.236 1180 R HA 0.248 4.604 4.340 0.025 0.000 0.208 1180 R C 1.170 177.473 176.300 0.004 0.000 1.036 1180 R CA 1.318 57.422 56.100 0.005 0.000 1.001 1180 R CB -0.205 30.102 30.300 0.011 0.000 0.896 1180 R HN 0.524 nan 8.270 nan 0.000 0.464 1181 K N -1.450 118.955 120.400 0.008 0.000 2.435 1181 K HA 0.386 4.721 4.320 0.025 0.000 0.251 1181 K C 0.827 177.430 176.600 0.006 0.000 0.954 1181 K CA -0.053 56.238 56.287 0.007 0.000 0.820 1181 K CB 1.486 33.993 32.500 0.012 0.000 1.292 1181 K HN 0.228 nan 8.250 nan 0.000 0.436 1182 S N 1.078 116.780 115.700 0.002 0.000 2.383 1182 S HA -0.272 4.213 4.470 0.025 0.000 0.229 1182 S C 2.050 176.654 174.600 0.007 0.000 1.030 1182 S CA 2.724 60.924 58.200 -0.000 0.000 1.002 1182 S CB -0.709 62.489 63.200 -0.003 0.000 0.829 1182 S HN 0.787 nan 8.310 nan 0.000 0.467 1183 N N 1.107 119.816 118.700 0.015 0.000 2.142 1183 N HA -0.048 4.707 4.740 0.025 0.000 0.186 1183 N C 1.829 177.362 175.510 0.039 0.000 1.023 1183 N CA 1.540 54.605 53.050 0.025 0.000 0.852 1183 N CB -0.795 37.709 38.487 0.028 0.000 0.998 1183 N HN 0.515 nan 8.380 nan 0.000 0.424 1184 I N 0.406 121.002 120.570 0.044 0.000 2.353 1184 I HA -0.052 4.133 4.170 0.025 0.000 0.248 1184 I C 2.289 178.423 176.117 0.029 0.000 1.119 1184 I CA 0.900 62.239 61.300 0.066 0.000 1.417 1184 I CB -0.234 37.815 38.000 0.082 0.000 1.078 1184 I HN 0.255 nan 8.210 nan 0.000 0.421 1185 R N 0.312 120.816 120.500 0.006 0.000 2.096 1185 R HA -0.149 4.206 4.340 0.025 0.000 0.235 1185 R C 2.221 178.511 176.300 -0.017 0.000 1.127 1185 R CA 1.444 57.533 56.100 -0.018 0.000 0.968 1185 R CB -0.293 29.993 30.300 -0.024 0.000 0.861 1185 R HN 0.384 nan 8.270 nan 0.000 0.440 1186 K N -0.060 120.339 120.400 -0.002 0.000 2.097 1186 K HA -0.036 4.299 4.320 0.025 0.000 0.205 1186 K C 2.189 178.796 176.600 0.012 0.000 1.050 1186 K CA 1.429 57.716 56.287 -0.000 0.000 0.938 1186 K CB 0.007 32.510 32.500 0.004 0.000 0.718 1186 K HN 0.022 nan 8.250 nan 0.000 0.442 1187 S N 0.827 116.547 115.700 0.034 0.000 2.368 1187 S HA -0.103 4.382 4.470 0.025 0.000 0.225 1187 S C 2.103 176.706 174.600 0.005 0.000 1.030 1187 S CA 1.056 59.300 58.200 0.072 0.000 0.999 1187 S CB -0.160 63.136 63.200 0.159 0.000 0.844 1187 S HN 0.039 nan 8.310 nan 0.000 0.459 1188 V N 1.968 121.820 119.914 -0.103 0.000 2.427 1188 V HA -0.143 3.992 4.120 0.025 0.000 0.248 1188 V C 2.618 178.686 176.094 -0.043 0.000 1.051 1188 V CA 1.372 63.539 62.300 -0.221 0.000 1.048 1188 V CB -0.585 31.108 31.823 -0.216 0.000 0.666 1188 V HN 0.403 nan 8.190 nan 0.000 0.456 1189 Q N -0.383 119.412 119.800 -0.008 0.000 2.084 1189 Q HA -0.119 4.236 4.340 0.025 0.000 0.202 1189 Q C 2.243 178.286 176.000 0.071 0.000 0.978 1189 Q CA 1.747 57.567 55.803 0.028 0.000 0.844 1189 Q CB -0.340 28.394 28.738 -0.006 0.000 0.898 1189 Q HN 0.597 nan 8.270 nan 0.000 0.426 1190 I N 0.455 121.051 120.570 0.043 0.000 2.226 1190 I HA -0.254 3.931 4.170 0.025 0.000 0.245 1190 I C 2.322 178.505 176.117 0.110 0.000 1.100 1190 I CA 0.999 62.336 61.300 0.062 0.000 1.374 1190 I CB -0.410 37.616 38.000 0.044 0.000 1.057 1190 I HN 0.058 nan 8.210 nan 0.000 0.413 1191 A N 0.024 122.900 122.820 0.093 0.000 1.933 1191 A HA -0.285 4.050 4.320 0.025 0.000 0.218 1191 A C 2.283 179.840 177.584 -0.045 0.000 1.175 1191 A CA 1.532 53.627 52.037 0.097 0.000 0.628 1191 A CB -1.013 18.066 19.000 0.132 0.000 0.814 1191 A HN 0.513 nan 8.150 nan 0.000 0.444 1192 Y N -0.567 119.640 120.300 -0.156 0.000 2.200 1192 Y HA -0.240 4.324 4.550 0.024 0.000 0.290 1192 Y C 2.399 178.182 175.900 -0.194 0.000 1.137 1192 Y CA 2.309 60.263 58.100 -0.243 0.000 1.163 1192 Y CB -0.455 37.914 38.460 -0.151 0.000 0.988 1192 Y HN 0.611 nan 8.280 nan 0.000 0.518 1193 H N -0.008 119.059 119.070 -0.006 0.000 2.319 1193 H HA -0.145 4.426 4.556 0.025 0.000 0.299 1193 H C 2.315 177.535 175.328 -0.180 0.000 1.092 1193 H CA 2.280 58.294 56.048 -0.058 0.000 1.302 1193 H CB -0.047 29.712 29.762 -0.005 0.000 1.373 1193 H HN 0.194 nan 8.280 nan 0.000 0.497 1194 R N -0.196 120.237 120.500 -0.111 0.000 2.096 1194 R HA -0.068 4.287 4.340 0.025 0.000 0.235 1194 R C 2.572 178.481 176.300 -0.652 0.000 1.127 1194 R CA 0.867 56.833 56.100 -0.223 0.000 0.968 1194 R CB -0.322 29.984 30.300 0.009 0.000 0.861 1194 R HN 0.417 nan 8.270 nan 0.000 0.440 1195 A N 1.412 123.576 122.820 -1.094 0.000 1.902 1195 A HA -0.126 4.209 4.320 0.025 0.000 0.217 1195 A C 2.168 179.275 177.584 -0.796 0.000 1.181 1195 A CA 1.162 52.280 52.037 -1.533 0.000 0.623 1195 A CB -0.500 17.670 19.000 -1.382 0.000 0.818 1195 A HN 0.170 nan 8.150 nan 0.000 0.443 1196 L N -0.958 119.879 121.223 -0.642 0.000 2.156 1196 L HA -0.189 4.166 4.340 0.025 0.000 0.208 1196 L C 2.807 179.484 176.870 -0.322 0.000 1.095 1196 L CA 1.115 55.699 54.840 -0.427 0.000 0.770 1196 L CB -0.692 41.157 42.059 -0.351 0.000 0.914 1196 L HN 0.535 nan 8.230 nan 0.000 0.439 1197 Q N -0.630 118.957 119.800 -0.355 0.000 2.096 1197 Q HA -0.286 4.069 4.340 0.025 0.000 0.204 1197 Q C 2.078 177.985 176.000 -0.155 0.000 0.982 1197 Q CA 2.058 57.711 55.803 -0.250 0.000 0.850 1197 Q CB -0.287 28.309 28.738 -0.236 0.000 0.901 1197 Q HN 0.553 nan 8.270 nan 0.000 0.422 1198 H N 0.621 119.548 119.070 -0.240 0.000 2.321 1198 H HA -0.105 4.467 4.556 0.027 0.000 0.300 1198 H C 2.215 177.465 175.328 -0.129 0.000 1.087 1198 H CA 1.946 57.916 56.048 -0.130 0.000 1.319 1198 H CB 0.106 29.826 29.762 -0.069 0.000 1.379 1198 H HN 0.027 nan 8.280 nan 0.000 0.501 1199 R N -0.086 120.381 120.500 -0.056 0.000 2.083 1199 R HA -0.135 4.220 4.340 0.025 0.000 0.237 1199 R C 2.382 178.591 176.300 -0.151 0.000 1.137 1199 R CA 1.752 57.798 56.100 -0.089 0.000 0.951 1199 R CB -0.266 29.960 30.300 -0.122 0.000 0.851 1199 R HN 0.304 nan 8.270 nan 0.000 0.434 1200 S N 0.485 116.092 115.700 -0.155 0.000 2.370 1200 S HA -0.128 4.357 4.470 0.025 0.000 0.226 1200 S C 1.665 176.179 174.600 -0.143 0.000 1.033 1200 S CA 1.467 59.584 58.200 -0.138 0.000 1.011 1200 S CB -0.084 63.038 63.200 -0.130 0.000 0.852 1200 S HN 0.386 nan 8.310 nan 0.000 0.457 1201 K N 0.807 121.106 120.400 -0.169 0.000 2.057 1201 K HA -0.063 4.272 4.320 0.025 0.000 0.206 1201 K C 2.200 178.687 176.600 -0.188 0.000 1.050 1201 K CA 1.568 57.758 56.287 -0.162 0.000 0.935 1201 K CB -0.385 32.013 32.500 -0.171 0.000 0.715 1201 K HN 0.458 nan 8.250 nan 0.000 0.439 1202 V N -0.787 118.966 119.914 -0.268 0.000 2.788 1202 V HA -0.059 4.077 4.120 0.025 0.000 0.251 1202 V C 0.824 176.711 176.094 -0.346 0.000 1.068 1202 V CA 0.509 62.623 62.300 -0.310 0.000 1.090 1202 V CB -0.439 31.176 31.823 -0.347 0.000 0.710 1202 V HN 0.159 nan 8.190 nan 0.000 0.467 1203 Q N 0.671 120.325 119.800 -0.243 0.000 2.340 1203 Q HA 0.482 4.837 4.340 0.025 0.000 0.249 1203 Q C 0.836 176.727 176.000 -0.181 0.000 0.957 1203 Q CA 0.340 56.012 55.803 -0.218 0.000 0.882 1203 Q CB 1.618 30.268 28.738 -0.147 0.000 1.235 1203 Q HN 0.527 nan 8.270 nan 0.000 0.439 1204 G N 1.284 109.983 108.800 -0.170 0.000 3.380 1204 G HA2 0.040 4.015 3.960 0.025 0.000 0.188 1204 G HA3 0.040 4.015 3.960 0.025 0.000 0.188 1204 G C -0.121 174.735 174.900 -0.073 0.000 1.892 1204 G CA 0.015 45.044 45.100 -0.119 0.000 0.912 1204 G HN 0.514 nan 8.290 nan 0.000 0.609 1205 E N 0.000 120.167 120.200 -0.055 0.000 2.725 1205 E HA 0.000 4.365 4.350 0.025 0.000 0.291 1205 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1205 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440