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 2x35_1_A DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQG 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 1080 D HA 0.000 nan 4.640 nan 0.000 0.175 1080 D C 0.000 176.259 176.300 -0.069 0.000 2.045 1080 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1080 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 1081 S N 2.181 117.840 115.700 -0.067 0.000 2.549 1081 S HA 0.723 5.194 4.470 0.003 0.000 0.280 1081 S C -2.152 172.465 174.600 0.028 0.000 1.109 1081 S CA -1.049 57.106 58.200 -0.075 0.000 0.905 1081 S CB 2.283 65.336 63.200 -0.245 0.000 1.081 1081 S HN 0.242 nan 8.310 nan 0.000 0.477 1082 P HA 0.133 nan 4.420 nan 0.000 0.221 1082 P C -0.174 177.149 177.300 0.039 0.000 1.150 1082 P CA 0.674 63.803 63.100 0.049 0.000 0.800 1082 P CB -0.015 31.715 31.700 0.050 0.000 0.787 1083 L N -0.202 121.057 121.223 0.060 0.000 2.334 1083 L HA 0.396 4.738 4.340 0.003 0.000 0.275 1083 L C 0.162 177.080 176.870 0.081 0.000 1.036 1083 L CA -0.755 54.066 54.840 -0.032 0.000 0.807 1083 L CB 1.026 42.875 42.059 -0.349 0.000 1.231 1083 L HN -0.242 nan 8.230 nan 0.000 0.438 1084 D N 0.748 121.168 120.400 0.033 0.000 2.350 1084 D HA 0.498 5.140 4.640 0.003 0.000 0.238 1084 D C -0.280 176.042 176.300 0.035 0.000 0.989 1084 D CA -0.354 53.680 54.000 0.057 0.000 0.921 1084 D CB 2.060 42.880 40.800 0.033 0.000 1.297 1084 D HN 0.572 nan 8.370 nan 0.000 0.490 1085 A N 1.138 123.982 122.820 0.041 0.000 2.540 1085 A HA 0.268 4.590 4.320 0.003 0.000 0.239 1085 A C 1.126 178.670 177.584 -0.067 0.000 1.061 1085 A CA 0.265 52.300 52.037 -0.004 0.000 0.758 1085 A CB -0.363 18.631 19.000 -0.010 0.000 0.991 1085 A HN 0.793 nan 8.150 nan 0.000 0.502 1086 L N -0.440 120.723 121.223 -0.101 0.000 4.937 1086 L HA -0.191 4.151 4.340 0.003 0.000 0.422 1086 L C -0.380 176.455 176.870 -0.058 0.000 1.059 1086 L CA 0.517 55.283 54.840 -0.123 0.000 1.111 1086 L CB -1.974 39.927 42.059 -0.263 0.000 2.033 1086 L HN 0.681 nan 8.230 nan 0.000 0.708 1087 D N 1.283 121.648 120.400 -0.060 0.000 2.382 1087 D HA 0.476 5.118 4.640 0.003 0.000 0.245 1087 D C 0.443 176.687 176.300 -0.094 0.000 1.120 1087 D CA -0.091 53.879 54.000 -0.050 0.000 0.890 1087 D CB 0.999 41.764 40.800 -0.058 0.000 1.201 1087 D HN 0.113 nan 8.370 nan 0.000 0.433 1088 L N 1.805 122.978 121.223 -0.084 0.000 2.380 1088 L HA 0.343 4.685 4.340 0.003 0.000 0.273 1088 L C 0.371 177.157 176.870 -0.140 0.000 1.138 1088 L CA -0.413 54.352 54.840 -0.125 0.000 0.832 1088 L CB 0.675 42.641 42.059 -0.154 0.000 1.124 1088 L HN 0.164 nan 8.230 nan 0.000 0.454 1089 V N -0.991 118.819 119.914 -0.173 0.000 3.159 1089 V HA 0.508 4.630 4.120 0.003 0.000 0.308 1089 V C -1.424 174.572 176.094 -0.162 0.000 1.190 1089 V CA -1.155 61.072 62.300 -0.123 0.000 1.037 1089 V CB 1.689 33.455 31.823 -0.096 0.000 1.060 1089 V HN 0.664 nan 8.190 nan 0.000 0.437 1090 W N 1.337 122.653 121.300 0.027 0.000 2.322 1090 W HA 0.771 5.430 4.660 -0.002 0.000 0.307 1090 W C 0.379 176.944 176.519 0.077 0.000 1.220 1090 W CA 0.339 57.734 57.345 0.085 0.000 1.210 1090 W CB 1.467 30.982 29.460 0.091 0.000 1.223 1090 W HN 0.984 nan 8.180 nan 0.000 0.511 1091 A N 3.585 126.620 122.820 0.359 0.000 2.350 1091 A HA 0.719 5.041 4.320 0.003 0.000 0.324 1091 A C -1.170 176.690 177.584 0.460 0.000 1.118 1091 A CA -0.992 51.213 52.037 0.280 0.000 0.783 1091 A CB 1.404 20.399 19.000 -0.008 0.000 1.236 1091 A HN 0.460 nan 8.150 nan 0.000 0.457 1092 K N 1.460 122.065 120.400 0.341 0.000 2.425 1092 K HA 0.542 4.864 4.320 0.003 0.000 0.259 1092 K C -0.638 176.123 176.600 0.269 0.000 0.978 1092 K CA -0.294 56.174 56.287 0.301 0.000 0.883 1092 K CB 0.458 33.081 32.500 0.205 0.000 1.110 1092 K HN 0.941 nan 8.250 nan 0.000 0.436 1093 C N 1.619 121.073 119.300 0.256 0.000 2.595 1093 C HA 0.673 5.135 4.460 0.003 0.000 0.338 1093 C C -0.138 174.926 174.990 0.124 0.000 1.219 1093 C CA -1.363 57.761 59.018 0.178 0.000 1.811 1093 C CB 1.033 28.859 27.740 0.144 0.000 2.313 1093 C HN 0.874 nan 8.230 nan 0.000 0.499 1094 R N 0.701 121.258 120.500 0.095 0.000 2.537 1094 R HA 0.465 4.807 4.340 0.003 0.000 0.280 1094 R C 1.244 177.584 176.300 0.067 0.000 1.058 1094 R CA 1.358 57.503 56.100 0.076 0.000 1.057 1094 R CB 0.321 30.658 30.300 0.061 0.000 0.973 1094 R HN 1.579 nan 8.270 nan 0.000 0.438 1095 G N 1.054 109.902 108.800 0.080 0.000 2.168 1095 G HA2 -0.269 3.693 3.960 0.003 0.000 0.197 1095 G HA3 -0.269 3.693 3.960 0.003 0.000 0.197 1095 G C -0.589 174.439 174.900 0.214 0.000 0.997 1095 G CA -0.364 44.794 45.100 0.097 0.000 0.658 1095 G HN 0.599 nan 8.290 nan 0.000 0.513 1096 Y N -0.654 119.639 120.300 -0.012 0.000 2.598 1096 Y HA 0.437 4.988 4.550 0.002 0.000 0.333 1096 Y C -2.503 173.432 175.900 0.060 0.000 1.196 1096 Y CA -1.068 57.034 58.100 0.003 0.000 1.145 1096 Y CB 1.534 39.951 38.460 -0.071 0.000 1.349 1096 Y HN 0.090 nan 8.280 nan 0.000 0.469 1097 P HA 0.174 nan 4.420 nan 0.000 0.275 1097 P C -0.864 176.598 177.300 0.269 0.000 1.270 1097 P CA -0.216 62.904 63.100 0.032 0.000 0.791 1097 P CB 0.495 32.145 31.700 -0.083 0.000 1.089 1098 S N -0.348 115.496 115.700 0.240 0.000 2.552 1098 S HA 0.092 4.564 4.470 0.003 0.000 0.289 1098 S C -0.545 174.469 174.600 0.691 0.000 1.304 1098 S CA 0.644 59.084 58.200 0.401 0.000 1.063 1098 S CB -0.608 62.707 63.200 0.191 0.000 0.848 1098 S HN 0.318 nan 8.310 nan 0.000 0.499 1099 Y N 3.209 123.914 120.300 0.674 0.000 2.470 1099 Y HA 0.392 4.945 4.550 0.005 0.000 0.341 1099 Y C -2.706 173.454 175.900 0.433 0.000 1.021 1099 Y CA -2.323 56.151 58.100 0.622 0.000 1.025 1099 Y CB 1.698 40.474 38.460 0.526 0.000 1.266 1099 Y HN 0.424 nan 8.280 nan 0.000 0.448 1100 P HA 0.361 nan 4.420 nan 0.000 0.268 1100 P C -1.265 176.150 177.300 0.191 0.000 1.205 1100 P CA 0.368 63.353 63.100 -0.191 0.000 0.771 1100 P CB 0.852 32.309 31.700 -0.405 0.000 0.858 1101 A N 2.624 125.427 122.820 -0.029 0.000 2.588 1101 A HA 0.756 5.077 4.320 0.003 0.000 0.290 1101 A C -2.009 175.369 177.584 -0.342 0.000 1.136 1101 A CA -0.531 51.295 52.037 -0.350 0.000 0.681 1101 A CB 1.034 19.569 19.000 -0.774 0.000 1.282 1101 A HN 0.474 nan 8.150 nan 0.000 0.421 1102 L N 0.647 121.521 121.223 -0.582 0.000 2.385 1102 L HA 0.684 5.025 4.340 0.003 0.000 0.273 1102 L C -1.041 175.603 176.870 -0.376 0.000 0.990 1102 L CA -0.353 54.219 54.840 -0.447 0.000 0.821 1102 L CB 1.398 43.082 42.059 -0.624 0.000 1.279 1102 L HN 0.616 nan 8.230 nan 0.000 0.412 1103 I N 5.699 126.121 120.570 -0.248 0.000 2.471 1103 I HA 0.225 4.397 4.170 0.003 0.000 0.286 1103 I C -0.295 175.748 176.117 -0.123 0.000 1.079 1103 I CA -0.091 61.112 61.300 -0.163 0.000 1.398 1103 I CB 0.591 38.536 38.000 -0.093 0.000 1.403 1103 I HN 0.379 nan 8.210 nan 0.000 0.530 1104 I N 5.072 125.591 120.570 -0.086 0.000 2.441 1104 I HA 0.200 4.372 4.170 0.003 0.000 0.295 1104 I C -0.044 176.070 176.117 -0.004 0.000 0.994 1104 I CA -0.524 60.757 61.300 -0.031 0.000 1.144 1104 I CB 1.595 39.645 38.000 0.083 0.000 1.314 1104 I HN 0.483 nan 8.210 nan 0.000 0.445 1105 D N 8.245 128.646 120.400 0.001 0.000 2.338 1105 D HA 0.183 4.825 4.640 0.003 0.000 0.255 1105 D C -1.676 174.630 176.300 0.010 0.000 1.237 1105 D CA -1.837 52.175 54.000 0.020 0.000 0.883 1105 D CB 1.598 42.405 40.800 0.012 0.000 1.087 1105 D HN 0.178 nan 8.370 nan 0.000 0.485 1106 P HA -0.086 nan 4.420 nan 0.000 0.222 1106 P C 0.306 177.618 177.300 0.021 0.000 1.147 1106 P CA 1.011 64.129 63.100 0.030 0.000 0.790 1106 P CB 0.215 32.031 31.700 0.193 0.000 0.780 1107 K N -0.380 120.036 120.400 0.027 0.000 2.500 1107 K HA 0.190 4.512 4.320 0.003 0.000 0.206 1107 K C 0.982 177.583 176.600 0.001 0.000 1.034 1107 K CA -0.260 56.035 56.287 0.013 0.000 1.179 1107 K CB -0.358 32.155 32.500 0.022 0.000 0.884 1107 K HN 0.309 nan 8.250 nan 0.000 0.493 1108 M N 0.295 119.891 119.600 -0.007 0.000 2.219 1108 M HA 0.199 4.681 4.480 0.003 0.000 0.307 1108 M C -2.253 174.037 176.300 -0.016 0.000 1.116 1108 M CA -1.476 53.817 55.300 -0.012 0.000 1.181 1108 M CB -0.654 31.936 32.600 -0.017 0.000 1.410 1108 M HN -0.273 nan 8.290 nan 0.000 0.454 1109 P HA 0.040 nan 4.420 nan 0.000 0.261 1109 P C -0.076 177.211 177.300 -0.021 0.000 1.183 1109 P CA -0.030 63.063 63.100 -0.011 0.000 0.761 1109 P CB 0.327 32.025 31.700 -0.003 0.000 0.785 1110 R N 3.081 123.568 120.500 -0.021 0.000 2.237 1110 R HA -0.098 4.244 4.340 0.003 0.000 0.219 1110 R C 1.537 177.823 176.300 -0.024 0.000 1.080 1110 R CA 0.968 57.051 56.100 -0.029 0.000 0.995 1110 R CB -0.367 29.917 30.300 -0.027 0.000 0.875 1110 R HN 0.625 nan 8.270 nan 0.000 0.462 1111 E N 0.236 120.427 120.200 -0.015 0.000 2.442 1111 E HA 0.076 4.427 4.350 0.003 0.000 0.195 1111 E C 0.541 177.129 176.600 -0.019 0.000 1.030 1111 E CA 0.764 57.159 56.400 -0.009 0.000 0.869 1111 E CB 0.174 29.877 29.700 0.006 0.000 0.857 1111 E HN 0.166 nan 8.360 nan 0.000 0.505 1112 G N 1.080 109.858 108.800 -0.037 0.000 2.497 1112 G HA2 0.140 4.102 3.960 0.003 0.000 0.686 1112 G HA3 0.140 4.102 3.960 0.003 0.000 0.686 1112 G C -0.599 174.249 174.900 -0.088 0.000 1.288 1112 G CA -0.336 44.716 45.100 -0.081 0.000 0.899 1112 G HN 0.402 nan 8.290 nan 0.000 0.608 1113 M N -1.339 118.157 119.600 -0.172 0.000 2.644 1113 M HA 0.885 5.367 4.480 0.003 0.000 0.273 1113 M C -1.870 174.250 176.300 -0.300 0.000 1.253 1113 M CA -1.085 54.142 55.300 -0.122 0.000 0.852 1113 M CB 2.145 34.727 32.600 -0.030 0.000 1.708 1113 M HN 0.539 nan 8.290 nan 0.000 0.471 1114 F N 0.762 120.726 119.950 0.024 0.000 2.467 1114 F HA 0.456 4.983 4.527 0.000 0.000 0.336 1114 F C -0.502 175.313 175.800 0.024 0.000 1.123 1114 F CA -0.334 57.681 58.000 0.024 0.000 0.964 1114 F CB 1.317 40.319 39.000 0.005 0.000 1.136 1114 F HN 0.679 nan 8.300 nan 0.000 0.447 1115 H N 3.777 122.876 119.070 0.048 0.000 2.597 1115 H HA 0.270 4.825 4.556 -0.001 0.000 0.303 1115 H C 0.158 175.442 175.328 -0.073 0.000 1.057 1115 H CA -0.623 55.359 56.048 -0.110 0.000 1.261 1115 H CB -0.101 29.614 29.762 -0.078 0.000 1.397 1115 H HN 0.523 nan 8.280 nan 0.000 0.461 1116 H N 4.006 122.944 119.070 -0.220 0.000 2.529 1116 H HA -0.246 4.314 4.556 0.007 0.000 0.319 1116 H C 1.484 176.762 175.328 -0.085 0.000 1.072 1116 H CA 1.530 57.461 56.048 -0.194 0.000 1.126 1116 H CB -1.410 28.159 29.762 -0.321 0.000 1.474 1116 H HN 1.059 nan 8.280 nan 0.000 0.406 1117 G N -2.097 106.760 108.800 0.095 0.000 2.259 1117 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 1117 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 1117 G C 0.188 175.247 174.900 0.266 0.000 1.001 1117 G CA -0.061 45.093 45.100 0.091 0.000 0.627 1117 G HN 0.436 nan 8.290 nan 0.000 0.501 1118 V N 3.306 123.347 119.914 0.211 0.000 2.461 1118 V HA 0.481 4.603 4.120 0.003 0.000 0.275 1118 V C -1.842 174.356 176.094 0.173 0.000 1.047 1118 V CA -1.413 60.990 62.300 0.173 0.000 0.955 1118 V CB 1.364 33.173 31.823 -0.023 0.000 0.988 1118 V HN 0.185 nan 8.190 nan 0.000 0.471 1119 P HA 0.242 nan 4.420 nan 0.000 0.276 1119 P C -0.727 176.471 177.300 -0.170 0.000 1.243 1119 P CA -0.196 62.666 63.100 -0.397 0.000 0.768 1119 P CB 0.348 31.857 31.700 -0.318 0.000 0.856 1120 I N 5.663 126.125 120.570 -0.180 0.000 2.342 1120 I HA 0.290 4.462 4.170 0.003 0.000 0.291 1120 I C -2.028 174.056 176.117 -0.055 0.000 1.010 1120 I CA -3.287 57.975 61.300 -0.064 0.000 1.308 1120 I CB 0.298 38.276 38.000 -0.037 0.000 1.400 1120 I HN 0.144 nan 8.210 nan 0.000 0.488 1121 P HA 0.118 nan 4.420 nan 0.000 0.268 1121 P C -0.382 177.044 177.300 0.210 0.000 1.205 1121 P CA -0.208 62.944 63.100 0.086 0.000 0.771 1121 P CB 0.591 32.342 31.700 0.085 0.000 0.858 1122 V N 6.010 126.005 119.914 0.134 0.000 2.461 1122 V HA 0.202 4.324 4.120 0.003 0.000 0.275 1122 V C -1.938 174.097 176.094 -0.097 0.000 1.047 1122 V CA -1.614 60.706 62.300 0.032 0.000 0.955 1122 V CB 0.602 32.409 31.823 -0.026 0.000 0.988 1122 V HN 0.555 nan 8.190 nan 0.000 0.471 1123 P HA 0.210 nan 4.420 nan 0.000 0.267 1123 P C -2.552 174.379 177.300 -0.614 0.000 1.205 1123 P CA -0.899 61.565 63.100 -1.061 0.000 0.765 1123 P CB -0.079 31.141 31.700 -0.800 0.000 0.828 1124 P HA 0.090 nan 4.420 nan 0.000 0.269 1124 P C 0.912 178.064 177.300 -0.248 0.000 1.215 1124 P CA -0.031 62.874 63.100 -0.325 0.000 0.780 1124 P CB 0.494 32.030 31.700 -0.272 0.000 0.898 1125 L N 0.952 122.090 121.223 -0.143 0.000 2.093 1125 L HA -0.168 4.174 4.340 0.003 0.000 0.208 1125 L C 2.286 179.111 176.870 -0.076 0.000 1.085 1125 L CA 1.516 56.298 54.840 -0.097 0.000 0.755 1125 L CB -0.551 41.468 42.059 -0.066 0.000 0.904 1125 L HN 0.547 nan 8.230 nan 0.000 0.435 1126 E N 0.160 120.317 120.200 -0.071 0.000 2.153 1126 E HA -0.187 4.165 4.350 0.003 0.000 0.194 1126 E C 2.144 178.734 176.600 -0.016 0.000 0.988 1126 E CA 1.290 57.667 56.400 -0.039 0.000 0.811 1126 E CB 0.206 29.890 29.700 -0.028 0.000 0.746 1126 E HN 0.319 nan 8.360 nan 0.000 0.466 1127 V N 1.341 121.218 119.914 -0.062 0.000 2.379 1127 V HA -0.233 3.889 4.120 0.003 0.000 0.245 1127 V C 2.469 178.682 176.094 0.198 0.000 1.044 1127 V CA 1.201 63.514 62.300 0.020 0.000 1.036 1127 V CB -0.390 31.268 31.823 -0.275 0.000 0.664 1127 V HN 0.322 nan 8.190 nan 0.000 0.453 1128 L N 0.003 121.261 121.223 0.058 0.000 2.046 1128 L HA -0.189 4.153 4.340 0.003 0.000 0.208 1128 L C 2.601 179.502 176.870 0.051 0.000 1.077 1128 L CA 1.713 56.642 54.840 0.150 0.000 0.747 1128 L CB -0.617 41.459 42.059 0.028 0.000 0.896 1128 L HN 0.310 nan 8.230 nan 0.000 0.432 1129 K N 0.814 121.211 120.400 -0.005 0.000 2.057 1129 K HA -0.200 4.122 4.320 0.003 0.000 0.206 1129 K C 1.952 178.497 176.600 -0.093 0.000 1.050 1129 K CA 1.326 57.581 56.287 -0.053 0.000 0.935 1129 K CB -0.465 32.010 32.500 -0.042 0.000 0.715 1129 K HN 0.047 nan 8.250 nan 0.000 0.439 1130 L N 0.303 121.498 121.223 -0.047 0.000 2.046 1130 L HA 0.026 4.368 4.340 0.003 0.000 0.208 1130 L C 2.077 178.741 176.870 -0.343 0.000 1.077 1130 L CA 2.372 57.158 54.840 -0.090 0.000 0.747 1130 L CB -1.123 40.966 42.059 0.049 0.000 0.896 1130 L HN 0.325 nan 8.230 nan 0.000 0.432 1131 G N -1.489 106.951 108.800 -0.599 0.000 2.422 1131 G HA2 -0.264 3.698 3.960 0.003 0.000 0.218 1131 G HA3 -0.264 3.698 3.960 0.003 0.000 0.218 1131 G C 1.495 175.825 174.900 -0.951 0.000 1.140 1131 G CA 0.658 44.748 45.100 -1.683 0.000 0.775 1131 G HN 0.539 nan 8.290 nan 0.000 0.545 1132 E N 0.022 119.920 120.200 -0.504 0.000 2.072 1132 E HA -0.185 4.167 4.350 0.003 0.000 0.191 1132 E C 2.356 178.793 176.600 -0.271 0.000 0.985 1132 E CA 1.147 57.354 56.400 -0.322 0.000 0.801 1132 E CB -0.185 29.401 29.700 -0.188 0.000 0.750 1132 E HN 0.623 nan 8.360 nan 0.000 0.452 1133 Q N 0.074 119.726 119.800 -0.246 0.000 2.046 1133 Q HA -0.191 4.151 4.340 0.003 0.000 0.200 1133 Q C 2.143 178.024 176.000 -0.198 0.000 0.975 1133 Q CA 1.634 57.329 55.803 -0.181 0.000 0.836 1133 Q CB -0.078 28.577 28.738 -0.137 0.000 0.896 1133 Q HN 0.351 nan 8.270 nan 0.000 0.428 1134 M N -0.144 119.291 119.600 -0.274 0.000 2.229 1134 M HA -0.097 4.385 4.480 0.003 0.000 0.264 1134 M C 2.027 178.180 176.300 -0.244 0.000 1.063 1134 M CA 1.487 56.640 55.300 -0.244 0.000 1.114 1134 M CB 0.064 32.485 32.600 -0.298 0.000 1.387 1134 M HN 0.187 nan 8.290 nan 0.000 0.420 1135 T N 0.767 115.120 114.554 -0.336 0.000 2.867 1135 T HA -0.138 4.214 4.350 0.003 0.000 0.268 1135 T C 1.236 175.831 174.700 -0.176 0.000 1.057 1135 T CA 0.925 62.857 62.100 -0.280 0.000 1.136 1135 T CB -0.248 68.409 68.868 -0.352 0.000 0.874 1135 T HN 0.566 nan 8.240 nan 0.000 0.466 1136 Q N 0.885 120.591 119.800 -0.157 0.000 2.642 1136 Q HA 0.224 4.566 4.340 0.003 0.000 0.319 1136 Q C 0.133 176.083 176.000 -0.084 0.000 1.030 1136 Q CA 0.223 55.962 55.803 -0.106 0.000 0.943 1136 Q CB -0.033 28.647 28.738 -0.096 0.000 1.323 1136 Q HN 0.468 nan 8.270 nan 0.000 0.419 1137 E N -0.252 119.899 120.200 -0.081 0.000 2.521 1137 E HA 0.192 4.544 4.350 0.003 0.000 0.199 1137 E C -0.325 176.249 176.600 -0.043 0.000 1.006 1137 E CA 0.227 56.594 56.400 -0.055 0.000 1.630 1137 E CB 0.338 30.006 29.700 -0.053 0.000 2.725 1137 E HN 0.439 nan 8.360 nan 0.000 1.103 1138 A N 1.612 124.400 122.820 -0.054 0.000 2.511 1138 A HA 0.147 4.469 4.320 0.003 0.000 0.242 1138 A C 0.835 178.409 177.584 -0.018 0.000 1.069 1138 A CA 0.239 52.258 52.037 -0.030 0.000 0.763 1138 A CB 0.284 19.261 19.000 -0.039 0.000 1.001 1138 A HN 0.195 nan 8.150 nan 0.000 0.498 1139 R N 0.457 120.958 120.500 0.002 0.000 2.323 1139 R HA 0.063 4.405 4.340 0.003 0.000 0.198 1139 R C 0.428 176.741 176.300 0.021 0.000 0.988 1139 R CA 1.133 57.239 56.100 0.009 0.000 1.041 1139 R CB 0.043 30.353 30.300 0.016 0.000 0.926 1139 R HN 0.863 nan 8.270 nan 0.000 0.476 1140 E N -1.466 118.749 120.200 0.026 0.000 2.445 1140 E HA 0.033 4.384 4.350 0.003 0.000 0.279 1140 E C -1.662 174.968 176.600 0.050 0.000 1.018 1140 E CA -0.963 55.469 56.400 0.055 0.000 0.816 1140 E CB 1.119 30.866 29.700 0.079 0.000 1.356 1140 E HN 0.256 nan 8.360 nan 0.000 0.462 1141 H N 1.603 120.647 119.070 -0.043 0.000 2.886 1141 H HA 0.270 4.828 4.556 0.003 0.000 0.329 1141 H C -0.766 174.488 175.328 -0.124 0.000 1.044 1141 H CA 0.253 56.224 56.048 -0.128 0.000 1.456 1141 H CB 0.389 30.022 29.762 -0.216 0.000 1.464 1141 H HN 0.179 nan 8.280 nan 0.000 0.573 1142 L N 6.170 127.126 121.223 -0.446 0.000 2.307 1142 L HA 0.272 4.614 4.340 0.003 0.000 0.284 1142 L C -0.755 176.014 176.870 -0.169 0.000 1.023 1142 L CA -0.813 53.956 54.840 -0.118 0.000 0.810 1142 L CB 0.914 42.997 42.059 0.040 0.000 1.231 1142 L HN 0.690 nan 8.230 nan 0.000 0.423 1143 Y N 2.598 123.012 120.300 0.189 0.000 2.352 1143 Y HA 0.369 4.923 4.550 0.006 0.000 0.326 1143 Y C 0.027 175.931 175.900 0.006 0.000 1.166 1143 Y CA -0.636 57.555 58.100 0.151 0.000 1.182 1143 Y CB 1.635 40.173 38.460 0.130 0.000 1.216 1143 Y HN 0.340 nan 8.280 nan 0.000 0.474 1144 L N 5.203 126.345 121.223 -0.135 0.000 2.264 1144 L HA 0.650 4.992 4.340 0.003 0.000 0.289 1144 L C -0.660 176.045 176.870 -0.276 0.000 1.044 1144 L CA -0.663 53.788 54.840 -0.648 0.000 0.807 1144 L CB 0.531 41.996 42.059 -0.989 0.000 1.192 1144 L HN 0.447 nan 8.230 nan 0.000 0.425 1145 V N 3.844 123.592 119.914 -0.278 0.000 2.769 1145 V HA 0.683 4.804 4.120 0.003 0.000 0.312 1145 V C -1.113 174.712 176.094 -0.449 0.000 1.061 1145 V CA -0.930 61.157 62.300 -0.355 0.000 0.931 1145 V CB 1.832 33.377 31.823 -0.464 0.000 1.010 1145 V HN 0.790 nan 8.190 nan 0.000 0.433 1146 L N 4.482 125.311 121.223 -0.658 0.000 2.298 1146 L HA 0.693 5.035 4.340 0.003 0.000 0.284 1146 L C -0.755 175.626 176.870 -0.814 0.000 1.013 1146 L CA -0.262 54.039 54.840 -0.899 0.000 0.824 1146 L CB 0.909 42.225 42.059 -1.238 0.000 1.221 1146 L HN 0.680 nan 8.230 nan 0.000 0.418 1147 F N 4.207 123.844 119.950 -0.522 0.000 2.410 1147 F HA 0.213 4.743 4.527 0.005 0.000 0.334 1147 F C 0.600 176.196 175.800 -0.340 0.000 1.134 1147 F CA 0.395 58.208 58.000 -0.312 0.000 1.227 1147 F CB 0.513 39.385 39.000 -0.214 0.000 1.194 1147 F HN 0.403 nan 8.300 nan 0.000 0.571 1148 F N 1.236 121.289 119.950 0.172 0.000 2.757 1148 F HA 0.060 4.590 4.527 0.004 0.000 0.292 1148 F C 0.849 176.781 175.800 0.220 0.000 1.204 1148 F CA -0.649 57.401 58.000 0.082 0.000 1.417 1148 F CB -1.139 37.846 39.000 -0.025 0.000 1.001 1148 F HN 0.331 nan 8.300 nan 0.000 0.508 1149 D N -1.701 118.899 120.400 0.333 0.000 2.433 1149 D HA -0.009 4.633 4.640 0.003 0.000 0.255 1149 D C 1.006 177.357 176.300 0.086 0.000 1.226 1149 D CA -0.396 53.728 54.000 0.206 0.000 1.015 1149 D CB 0.282 40.984 40.800 -0.163 0.000 1.091 1149 D HN 0.129 nan 8.370 nan 0.000 0.527 1150 N N -0.660 118.067 118.700 0.044 0.000 2.043 1150 N HA -0.165 4.576 4.740 0.003 0.000 0.193 1150 N C 1.196 176.703 175.510 -0.006 0.000 1.037 1150 N CA 1.132 54.200 53.050 0.029 0.000 0.851 1150 N CB 0.062 38.559 38.487 0.018 0.000 1.027 1150 N HN 0.325 nan 8.380 nan 0.000 0.422 1151 K N 0.315 120.688 120.400 -0.045 0.000 2.487 1151 K HA 0.122 4.444 4.320 0.003 0.000 0.192 1151 K C -0.383 176.170 176.600 -0.078 0.000 1.027 1151 K CA 0.016 56.272 56.287 -0.051 0.000 1.054 1151 K CB 0.450 32.914 32.500 -0.060 0.000 0.824 1151 K HN 0.059 nan 8.250 nan 0.000 0.510 1152 R N 1.230 121.663 120.500 -0.111 0.000 3.079 1152 R HA -0.112 4.230 4.340 0.003 0.000 0.254 1152 R C -0.950 175.169 176.300 -0.301 0.000 0.900 1152 R CA 0.597 56.560 56.100 -0.227 0.000 0.641 1152 R CB -3.197 26.949 30.300 -0.257 0.000 1.307 1152 R HN 0.147 nan 8.270 nan 0.000 0.477 1153 T N 1.291 115.723 114.554 -0.205 0.000 2.884 1153 T HA 0.284 4.636 4.350 0.003 0.000 0.298 1153 T C 0.656 175.282 174.700 -0.123 0.000 0.998 1153 T CA -0.049 61.982 62.100 -0.116 0.000 1.124 1153 T CB 0.507 69.294 68.868 -0.136 0.000 0.931 1153 T HN 0.284 nan 8.240 nan 0.000 0.531 1154 W N 2.061 123.361 121.300 -0.000 0.000 2.376 1154 W HA 0.544 5.206 4.660 0.004 0.000 0.322 1154 W C 0.526 177.042 176.519 -0.005 0.000 1.160 1154 W CA -0.589 56.722 57.345 -0.057 0.000 1.218 1154 W CB 0.790 30.180 29.460 -0.118 0.000 1.205 1154 W HN 0.276 nan 8.180 nan 0.000 0.559 1155 Q N 1.418 121.314 119.800 0.159 0.000 2.353 1155 Q HA 0.190 4.532 4.340 0.003 0.000 0.275 1155 Q C -1.766 174.227 176.000 -0.011 0.000 1.029 1155 Q CA -0.917 54.982 55.803 0.159 0.000 0.848 1155 Q CB 2.223 31.178 28.738 0.361 0.000 1.390 1155 Q HN 0.605 nan 8.270 nan 0.000 0.401 1156 W N 3.136 124.518 121.300 0.136 0.000 2.391 1156 W HA 0.682 5.345 4.660 0.005 0.000 0.311 1156 W C -0.281 176.303 176.519 0.108 0.000 1.087 1156 W CA -0.210 57.193 57.345 0.097 0.000 1.209 1156 W CB 0.948 30.435 29.460 0.045 0.000 1.273 1156 W HN 0.329 nan 8.180 nan 0.000 0.482 1157 L N 5.293 126.715 121.223 0.333 0.000 2.424 1157 L HA 0.547 4.889 4.340 0.003 0.000 0.258 1157 L C -2.215 174.839 176.870 0.307 0.000 0.995 1157 L CA -2.362 52.640 54.840 0.269 0.000 0.821 1157 L CB 2.768 44.954 42.059 0.212 0.000 1.383 1157 L HN 0.090 nan 8.230 nan 0.000 0.410 1158 P HA 0.190 nan 4.420 nan 0.000 0.276 1158 P C 0.020 177.511 177.300 0.320 0.000 1.252 1158 P CA -0.570 62.700 63.100 0.283 0.000 0.802 1158 P CB 1.061 32.872 31.700 0.184 0.000 1.035 1159 R N 0.516 121.253 120.500 0.396 0.000 2.117 1159 R HA -0.138 4.204 4.340 0.003 0.000 0.243 1159 R C 1.762 178.146 176.300 0.139 0.000 1.143 1159 R CA 2.555 58.818 56.100 0.272 0.000 0.968 1159 R CB -1.104 29.390 30.300 0.324 0.000 0.863 1159 R HN 0.654 nan 8.270 nan 0.000 0.444 1160 T N -1.019 113.620 114.554 0.141 0.000 2.869 1160 T HA -0.076 4.276 4.350 0.003 0.000 0.270 1160 T C 1.351 176.111 174.700 0.100 0.000 1.082 1160 T CA 0.992 63.154 62.100 0.104 0.000 1.123 1160 T CB -0.034 68.891 68.868 0.095 0.000 0.856 1160 T HN 0.078 nan 8.240 nan 0.000 0.499 1161 K N 0.672 121.144 120.400 0.119 0.000 2.387 1161 K HA 0.428 4.750 4.320 0.003 0.000 0.198 1161 K C 0.157 176.829 176.600 0.119 0.000 1.022 1161 K CA 0.005 56.368 56.287 0.126 0.000 1.128 1161 K CB 0.269 32.860 32.500 0.152 0.000 0.853 1161 K HN 0.475 nan 8.250 nan 0.000 0.523 1162 L N -0.035 121.235 121.223 0.078 0.000 2.370 1162 L HA 0.569 4.911 4.340 0.003 0.000 0.266 1162 L C -0.848 176.053 176.870 0.051 0.000 1.002 1162 L CA -1.172 53.695 54.840 0.044 0.000 0.818 1162 L CB 2.539 44.549 42.059 -0.083 0.000 1.325 1162 L HN -0.357 nan 8.230 nan 0.000 0.418 1163 V N 2.777 122.752 119.914 0.101 0.000 2.932 1163 V HA 0.540 4.662 4.120 0.003 0.000 0.307 1163 V C -2.498 173.681 176.094 0.142 0.000 1.147 1163 V CA -1.921 60.443 62.300 0.106 0.000 0.951 1163 V CB 3.217 35.114 31.823 0.124 0.000 1.031 1163 V HN 0.491 nan 8.190 nan 0.000 0.426 1164 P HA 0.210 nan 4.420 nan 0.000 0.266 1164 P C -0.997 176.410 177.300 0.177 0.000 1.195 1164 P CA 0.296 63.444 63.100 0.079 0.000 0.768 1164 P CB 0.435 32.165 31.700 0.050 0.000 0.838 1165 L N 1.787 123.052 121.223 0.069 0.000 2.334 1165 L HA 0.653 4.994 4.340 0.003 0.000 0.273 1165 L C 0.986 177.868 176.870 0.020 0.000 1.013 1165 L CA -0.101 54.760 54.840 0.035 0.000 0.816 1165 L CB 1.077 42.882 42.059 -0.423 0.000 1.278 1165 L HN 0.668 nan 8.230 nan 0.000 0.431 1166 G N 2.787 111.663 108.800 0.127 0.000 2.179 1166 G HA2 -0.232 3.729 3.960 0.003 0.000 0.257 1166 G HA3 -0.232 3.729 3.960 0.003 0.000 0.257 1166 G C 0.270 175.217 174.900 0.078 0.000 1.010 1166 G CA 0.526 45.675 45.100 0.082 0.000 0.736 1166 G HN 0.557 nan 8.290 nan 0.000 0.513 1167 V N -0.722 119.254 119.914 0.104 0.000 3.151 1167 V HA 0.269 4.391 4.120 0.003 0.000 0.241 1167 V C 1.095 177.236 176.094 0.080 0.000 1.173 1167 V CA 1.091 63.437 62.300 0.075 0.000 1.154 1167 V CB 0.490 32.352 31.823 0.064 0.000 0.898 1167 V HN 0.504 nan 8.190 nan 0.000 0.473 1168 N N 0.776 119.538 118.700 0.104 0.000 2.479 1168 N HA 0.203 4.944 4.740 0.003 0.000 0.261 1168 N C 0.721 176.287 175.510 0.093 0.000 0.979 1168 N CA -0.128 52.971 53.050 0.082 0.000 0.930 1168 N CB 1.993 40.520 38.487 0.068 0.000 1.172 1168 N HN 0.303 nan 8.380 nan 0.000 0.499 1169 Q N 1.700 121.542 119.800 0.071 0.000 2.045 1169 Q HA -0.184 4.158 4.340 0.003 0.000 0.206 1169 Q C 0.321 176.341 176.000 0.033 0.000 0.991 1169 Q CA 1.606 57.447 55.803 0.062 0.000 0.851 1169 Q CB 0.118 28.881 28.738 0.040 0.000 0.911 1169 Q HN 0.603 nan 8.270 nan 0.000 0.418 1170 D N 0.691 121.100 120.400 0.015 0.000 2.117 1170 D HA -0.129 4.512 4.640 0.003 0.000 0.197 1170 D C 1.905 178.186 176.300 -0.031 0.000 0.987 1170 D CA 0.646 54.640 54.000 -0.011 0.000 0.829 1170 D CB -0.200 40.594 40.800 -0.011 0.000 0.961 1170 D HN 0.076 nan 8.370 nan 0.000 0.460 1171 L N 1.213 122.427 121.223 -0.015 0.000 1.994 1171 L HA -0.159 4.183 4.340 0.003 0.000 0.208 1171 L C 1.454 178.265 176.870 -0.098 0.000 1.071 1171 L CA 1.871 56.680 54.840 -0.052 0.000 0.745 1171 L CB -0.543 41.516 42.059 -0.000 0.000 0.892 1171 L HN -0.159 nan 8.230 nan 0.000 0.431 1172 D N -0.357 120.072 120.400 0.050 0.000 2.149 1172 D HA -0.231 4.411 4.640 0.003 0.000 0.198 1172 D C 2.144 178.398 176.300 -0.075 0.000 0.990 1172 D CA 1.341 55.437 54.000 0.159 0.000 0.839 1172 D CB -0.072 40.942 40.800 0.357 0.000 0.948 1172 D HN 0.401 nan 8.370 nan 0.000 0.460 1173 K N 0.736 121.085 120.400 -0.085 0.000 2.057 1173 K HA -0.146 4.176 4.320 0.003 0.000 0.207 1173 K C 1.905 178.409 176.600 -0.160 0.000 1.049 1173 K CA 1.092 57.307 56.287 -0.119 0.000 0.931 1173 K CB 0.133 32.586 32.500 -0.080 0.000 0.714 1173 K HN 0.096 nan 8.250 nan 0.000 0.440 1174 E N 0.435 120.533 120.200 -0.170 0.000 2.049 1174 E HA -0.211 4.140 4.350 0.003 0.000 0.198 1174 E C 2.014 178.441 176.600 -0.288 0.000 1.007 1174 E CA 1.278 57.563 56.400 -0.192 0.000 0.809 1174 E CB 0.044 29.639 29.700 -0.175 0.000 0.749 1174 E HN 0.154 nan 8.360 nan 0.000 0.450 1175 K N 0.437 120.542 120.400 -0.491 0.000 2.063 1175 K HA -0.129 4.193 4.320 0.003 0.000 0.208 1175 K C 2.082 178.346 176.600 -0.559 0.000 1.048 1175 K CA 1.286 57.098 56.287 -0.791 0.000 0.928 1175 K CB -0.374 30.977 32.500 -1.915 0.000 0.713 1175 K HN 0.248 nan 8.250 nan 0.000 0.442 1176 M N 0.393 119.765 119.600 -0.380 0.000 2.202 1176 M HA -0.127 4.355 4.480 0.003 0.000 0.262 1176 M C 1.824 178.059 176.300 -0.108 0.000 1.063 1176 M CA 1.286 56.509 55.300 -0.129 0.000 1.097 1176 M CB -0.202 32.331 32.600 -0.112 0.000 1.382 1176 M HN 0.005 nan 8.290 nan 0.000 0.413 1177 L N -0.922 120.218 121.223 -0.137 0.000 2.591 1177 L HA -0.016 4.326 4.340 0.003 0.000 0.228 1177 L C 1.886 178.700 176.870 -0.094 0.000 1.133 1177 L CA 0.157 54.938 54.840 -0.098 0.000 0.880 1177 L CB -0.373 41.631 42.059 -0.093 0.000 1.033 1177 L HN 0.296 nan 8.230 nan 0.000 0.450 1178 E N 0.763 120.894 120.200 -0.116 0.000 2.072 1178 E HA -0.068 4.284 4.350 0.003 0.000 0.191 1178 E C 1.269 177.819 176.600 -0.084 0.000 0.985 1178 E CA 0.486 56.824 56.400 -0.103 0.000 0.801 1178 E CB -0.065 29.564 29.700 -0.119 0.000 0.750 1178 E HN 0.448 nan 8.360 nan 0.000 0.452 1179 G N 0.773 109.526 108.800 -0.079 0.000 2.225 1179 G HA2 -0.132 3.830 3.960 0.003 0.000 0.245 1179 G HA3 -0.132 3.830 3.960 0.003 0.000 0.245 1179 G C 0.463 175.318 174.900 -0.074 0.000 1.249 1179 G CA -0.070 44.974 45.100 -0.094 0.000 0.919 1179 G HN 0.043 nan 8.290 nan 0.000 0.486 1180 R N 1.188 121.640 120.500 -0.080 0.000 2.119 1180 R HA 0.064 4.406 4.340 0.003 0.000 0.222 1180 R C 1.071 177.347 176.300 -0.042 0.000 1.088 1180 R CA 1.150 57.217 56.100 -0.056 0.000 0.984 1180 R CB 0.013 30.281 30.300 -0.053 0.000 0.884 1180 R HN 0.567 nan 8.270 nan 0.000 0.447 1181 K N -1.207 119.167 120.400 -0.042 0.000 2.221 1181 K HA 0.167 4.489 4.320 0.003 0.000 0.243 1181 K C 0.673 177.266 176.600 -0.011 0.000 0.968 1181 K CA 0.025 56.299 56.287 -0.022 0.000 0.846 1181 K CB 1.812 34.304 32.500 -0.014 0.000 1.141 1181 K HN -0.086 nan 8.250 nan 0.000 0.434 1182 S N 1.440 117.139 115.700 -0.002 0.000 2.382 1182 S HA -0.163 4.309 4.470 0.003 0.000 0.228 1182 S C 1.406 176.019 174.600 0.022 0.000 1.027 1182 S CA 2.153 60.357 58.200 0.006 0.000 0.991 1182 S CB -0.270 62.932 63.200 0.005 0.000 0.823 1182 S HN 0.734 nan 8.310 nan 0.000 0.469 1183 N N 1.834 120.553 118.700 0.031 0.000 2.331 1183 N HA -0.005 4.737 4.740 0.003 0.000 0.180 1183 N C 1.718 177.283 175.510 0.091 0.000 1.019 1183 N CA 1.292 54.375 53.050 0.056 0.000 0.881 1183 N CB -0.902 37.619 38.487 0.056 0.000 0.972 1183 N HN 0.535 nan 8.380 nan 0.000 0.435 1184 I N 0.601 121.215 120.570 0.073 0.000 2.202 1184 I HA -0.152 4.020 4.170 0.003 0.000 0.242 1184 I C 2.612 178.789 176.117 0.100 0.000 1.091 1184 I CA 0.947 62.303 61.300 0.094 0.000 1.368 1184 I CB -0.193 37.766 38.000 -0.069 0.000 1.058 1184 I HN 0.046 nan 8.210 nan 0.000 0.410 1185 R N 0.920 121.446 120.500 0.044 0.000 2.096 1185 R HA -0.152 4.190 4.340 0.003 0.000 0.235 1185 R C 2.323 178.657 176.300 0.057 0.000 1.127 1185 R CA 1.290 57.413 56.100 0.038 0.000 0.968 1185 R CB -0.193 30.111 30.300 0.006 0.000 0.861 1185 R HN 0.363 nan 8.270 nan 0.000 0.440 1186 K N -0.094 120.341 120.400 0.059 0.000 2.057 1186 K HA -0.110 4.212 4.320 0.003 0.000 0.207 1186 K C 2.253 178.906 176.600 0.087 0.000 1.049 1186 K CA 1.483 57.803 56.287 0.056 0.000 0.931 1186 K CB -0.242 32.286 32.500 0.046 0.000 0.714 1186 K HN 0.025 nan 8.250 nan 0.000 0.440 1187 S N 0.788 116.574 115.700 0.142 0.000 2.370 1187 S HA -0.127 4.344 4.470 0.003 0.000 0.226 1187 S C 2.021 176.724 174.600 0.172 0.000 1.033 1187 S CA 1.196 59.524 58.200 0.214 0.000 1.011 1187 S CB -0.173 63.236 63.200 0.347 0.000 0.852 1187 S HN 0.085 nan 8.310 nan 0.000 0.457 1188 V N 1.958 121.948 119.914 0.126 0.000 2.358 1188 V HA -0.113 4.009 4.120 0.003 0.000 0.246 1188 V C 2.852 178.960 176.094 0.025 0.000 1.047 1188 V CA 1.661 63.947 62.300 -0.022 0.000 1.035 1188 V CB -0.696 31.184 31.823 0.095 0.000 0.658 1188 V HN 0.470 nan 8.190 nan 0.000 0.452 1189 Q N -0.344 119.492 119.800 0.061 0.000 2.096 1189 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 1189 Q C 2.234 178.292 176.000 0.097 0.000 0.982 1189 Q CA 1.863 57.709 55.803 0.072 0.000 0.850 1189 Q CB -0.373 28.386 28.738 0.035 0.000 0.901 1189 Q HN 0.598 nan 8.270 nan 0.000 0.422 1190 I N 0.335 120.946 120.570 0.068 0.000 2.252 1190 I HA -0.239 3.933 4.170 0.003 0.000 0.245 1190 I C 2.321 178.493 176.117 0.091 0.000 1.102 1190 I CA 0.925 62.269 61.300 0.073 0.000 1.385 1190 I CB -0.411 37.627 38.000 0.063 0.000 1.064 1190 I HN 0.057 nan 8.210 nan 0.000 0.414 1191 A N 0.098 122.943 122.820 0.043 0.000 1.940 1191 A HA -0.292 4.030 4.320 0.003 0.000 0.219 1191 A C 2.284 179.776 177.584 -0.154 0.000 1.176 1191 A CA 1.648 53.675 52.037 -0.016 0.000 0.631 1191 A CB -0.992 17.871 19.000 -0.229 0.000 0.814 1191 A HN 0.534 nan 8.150 nan 0.000 0.446 1192 Y N -0.726 119.441 120.300 -0.221 0.000 2.220 1192 Y HA -0.175 4.375 4.550 -0.001 0.000 0.291 1192 Y C 2.373 178.148 175.900 -0.209 0.000 1.129 1192 Y CA 2.141 60.077 58.100 -0.272 0.000 1.161 1192 Y CB -0.481 37.892 38.460 -0.144 0.000 0.997 1192 Y HN 0.588 nan 8.280 nan 0.000 0.522 1193 H N 0.233 119.288 119.070 -0.024 0.000 2.319 1193 H HA -0.180 4.380 4.556 0.007 0.000 0.297 1193 H C 2.204 177.400 175.328 -0.221 0.000 1.097 1193 H CA 2.281 58.281 56.048 -0.079 0.000 1.285 1193 H CB 0.038 29.791 29.762 -0.015 0.000 1.368 1193 H HN 0.039 nan 8.280 nan 0.000 0.495 1194 R N 0.260 120.637 120.500 -0.205 0.000 2.091 1194 R HA -0.041 4.300 4.340 0.003 0.000 0.238 1194 R C 2.518 178.355 176.300 -0.771 0.000 1.136 1194 R CA 1.130 57.020 56.100 -0.351 0.000 0.959 1194 R CB -1.208 28.992 30.300 -0.166 0.000 0.856 1194 R HN 0.520 nan 8.270 nan 0.000 0.437 1195 A N 0.921 123.045 122.820 -1.161 0.000 1.930 1195 A HA -0.040 4.282 4.320 0.003 0.000 0.217 1195 A C 2.334 179.476 177.584 -0.737 0.000 1.175 1195 A CA 0.916 52.081 52.037 -1.454 0.000 0.627 1195 A CB -0.401 17.816 19.000 -1.304 0.000 0.815 1195 A HN 0.169 nan 8.150 nan 0.000 0.443 1196 L N -0.971 119.866 121.223 -0.644 0.000 2.179 1196 L HA -0.164 4.178 4.340 0.003 0.000 0.208 1196 L C 2.782 179.468 176.870 -0.305 0.000 1.096 1196 L CA 0.984 55.570 54.840 -0.423 0.000 0.779 1196 L CB -0.647 41.189 42.059 -0.372 0.000 0.922 1196 L HN 0.528 nan 8.230 nan 0.000 0.443 1197 Q N -0.554 119.027 119.800 -0.365 0.000 2.061 1197 Q HA -0.290 4.052 4.340 0.003 0.000 0.204 1197 Q C 2.070 177.994 176.000 -0.128 0.000 0.984 1197 Q CA 2.129 57.779 55.803 -0.256 0.000 0.846 1197 Q CB -0.245 28.332 28.738 -0.267 0.000 0.902 1197 Q HN 0.556 nan 8.270 nan 0.000 0.421 1198 H N 0.485 119.427 119.070 -0.214 0.000 2.267 1198 H HA -0.132 4.423 4.556 -0.002 0.000 0.297 1198 H C 2.221 177.511 175.328 -0.063 0.000 1.080 1198 H CA 2.076 58.073 56.048 -0.084 0.000 1.278 1198 H CB 0.062 29.808 29.762 -0.027 0.000 1.365 1198 H HN 0.012 nan 8.280 nan 0.000 0.489 1199 R N -0.072 120.477 120.500 0.081 0.000 2.091 1199 R HA -0.166 4.176 4.340 0.003 0.000 0.238 1199 R C 2.673 178.940 176.300 -0.054 0.000 1.136 1199 R CA 1.460 57.581 56.100 0.035 0.000 0.959 1199 R CB -0.448 29.840 30.300 -0.019 0.000 0.856 1199 R HN 0.399 nan 8.270 nan 0.000 0.437 1200 S N 0.321 115.969 115.700 -0.087 0.000 2.356 1200 S HA -0.157 4.315 4.470 0.003 0.000 0.223 1200 S C 1.697 176.246 174.600 -0.085 0.000 1.032 1200 S CA 1.501 59.650 58.200 -0.085 0.000 1.005 1200 S CB -0.037 63.105 63.200 -0.096 0.000 0.867 1200 S HN 0.383 nan 8.310 nan 0.000 0.449 1201 K N 0.221 120.560 120.400 -0.102 0.000 2.097 1201 K HA 0.011 4.333 4.320 0.003 0.000 0.205 1201 K C 2.112 178.652 176.600 -0.100 0.000 1.050 1201 K CA 1.308 57.538 56.287 -0.094 0.000 0.938 1201 K CB -0.392 32.053 32.500 -0.092 0.000 0.718 1201 K HN 0.244 nan 8.250 nan 0.000 0.442 1202 V N 1.519 121.350 119.914 -0.138 0.000 2.295 1202 V HA -0.254 3.868 4.120 0.003 0.000 0.246 1202 V C 1.978 178.015 176.094 -0.094 0.000 1.049 1202 V CA 1.725 63.967 62.300 -0.096 0.000 1.024 1202 V CB -0.357 31.426 31.823 -0.066 0.000 0.648 1202 V HN 0.329 nan 8.190 nan 0.000 0.447 1203 Q N -0.550 119.198 119.800 -0.086 0.000 2.541 1203 Q HA 0.129 4.471 4.340 0.003 0.000 0.215 1203 Q C 0.746 176.683 176.000 -0.104 0.000 0.977 1203 Q CA 0.734 56.476 55.803 -0.102 0.000 0.934 1203 Q CB 0.060 28.757 28.738 -0.069 0.000 0.988 1203 Q HN 0.722 nan 8.270 nan 0.000 0.521 1204 G N 0.000 108.745 108.800 -0.091 0.000 5.446 1204 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 1204 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1204 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 1204 G HN 0.000 nan 8.290 nan 0.000 0.925