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 1ld4_1_A DATA FIRST_RESID 1114 DATA SEQUENCE RLFDVKNEDG DVIGHALAME GKVMKPLHVK GTIDHPVLSK LKFTKSSAYD DATA SEQUENCE MEFAQLPVNM RSEAFTYTSE HPEGFYNWHH GAVQYSGGRF TIPRGVGGRG DATA SEQUENCE DSGRPIMDNS GRVVAIVLGG ADEGTRTALS VVTWNSKGKT IKTTPEGTEE DATA SEQUENCE W 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 1114 R HA 0.000 nan 4.340 nan 0.000 0.208 1114 R C 0.000 176.137 176.300 -0.271 0.000 0.893 1114 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 1114 R CB 0.000 29.852 30.300 -0.747 0.000 0.687 1115 L N 0.803 121.715 121.223 -0.518 0.000 2.386 1115 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 1115 L C -1.579 174.954 176.870 -0.562 0.000 0.993 1115 L CA -0.602 54.110 54.840 -0.214 0.000 0.819 1115 L CB 1.292 43.328 42.059 -0.038 0.000 1.294 1115 L HN -0.103 nan 8.230 nan 0.000 0.414 1116 F N 1.640 121.675 119.950 0.141 0.000 2.576 1116 F HA 0.480 5.007 4.527 0.000 0.000 0.313 1116 F C -0.023 175.850 175.800 0.121 0.000 1.078 1116 F CA -0.962 57.111 58.000 0.120 0.000 0.921 1116 F CB 1.460 40.514 39.000 0.089 0.000 1.232 1116 F HN 0.360 nan 8.300 nan 0.000 0.459 1117 D N 1.459 121.997 120.400 0.230 0.000 2.372 1117 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 1117 D C -0.540 175.767 176.300 0.011 0.000 1.121 1117 D CA 0.144 54.164 54.000 0.034 0.000 0.898 1117 D CB 1.822 42.632 40.800 0.015 0.000 1.202 1117 D HN 0.109 nan 8.370 nan 0.000 0.428 1118 V N 2.881 122.730 119.914 -0.107 0.000 2.357 1118 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 1118 V C 0.329 176.372 176.094 -0.086 0.000 1.018 1118 V CA -0.701 61.553 62.300 -0.078 0.000 0.841 1118 V CB 1.325 33.089 31.823 -0.099 0.000 0.991 1118 V HN 0.285 nan 8.190 nan 0.000 0.437 1119 K N 3.509 123.880 120.400 -0.049 0.000 2.156 1119 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 1119 K C -0.039 176.541 176.600 -0.033 0.000 0.950 1119 K CA -0.763 55.501 56.287 -0.038 0.000 0.849 1119 K CB 1.489 33.978 32.500 -0.019 0.000 1.100 1119 K HN 0.814 nan 8.250 nan 0.000 0.434 1120 N N 0.727 119.411 118.700 -0.025 0.000 2.366 1120 N HA 0.004 4.744 4.740 -0.000 0.000 0.277 1120 N C 0.473 175.975 175.510 -0.013 0.000 1.275 1120 N CA -0.153 52.887 53.050 -0.018 0.000 0.964 1120 N CB 0.345 38.825 38.487 -0.010 0.000 1.167 1120 N HN 0.403 nan 8.380 nan 0.000 0.568 1121 E N -0.971 119.223 120.200 -0.009 0.000 2.268 1121 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 1121 E C 0.087 176.684 176.600 -0.005 0.000 0.995 1121 E CA 0.962 57.358 56.400 -0.007 0.000 0.836 1121 E CB -0.265 29.432 29.700 -0.005 0.000 0.763 1121 E HN 0.678 nan 8.360 nan 0.000 0.491 1122 D N -1.090 119.308 120.400 -0.004 0.000 2.328 1122 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 1122 D C 1.062 177.360 176.300 -0.003 0.000 1.066 1122 D CA 0.746 54.744 54.000 -0.003 0.000 0.861 1122 D CB 0.156 40.955 40.800 -0.001 0.000 0.912 1122 D HN 0.230 nan 8.370 nan 0.000 0.521 1123 G N 0.331 109.127 108.800 -0.005 0.000 2.205 1123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 1123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 1123 G C -0.071 174.824 174.900 -0.008 0.000 0.980 1123 G CA 0.198 45.294 45.100 -0.005 0.000 0.632 1123 G HN 0.387 nan 8.290 nan 0.000 0.533 1124 D N 0.550 120.945 120.400 -0.009 0.000 2.382 1124 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 1124 D C 0.772 177.057 176.300 -0.025 0.000 1.120 1124 D CA -0.102 53.890 54.000 -0.012 0.000 0.890 1124 D CB 1.902 42.698 40.800 -0.007 0.000 1.201 1124 D HN 0.110 nan 8.370 nan 0.000 0.433 1125 V N 2.968 122.862 119.914 -0.034 0.000 2.415 1125 V HA 0.026 4.146 4.120 -0.000 0.000 0.267 1125 V C 1.348 177.397 176.094 -0.075 0.000 1.042 1125 V CA -0.021 62.233 62.300 -0.076 0.000 1.000 1125 V CB 0.034 31.805 31.823 -0.086 0.000 1.015 1125 V HN 0.444 nan 8.190 nan 0.000 0.478 1126 I N 1.886 122.404 120.570 -0.088 0.000 4.025 1126 I HA 0.787 4.957 4.170 -0.000 0.000 0.336 1126 I C 0.729 176.810 176.117 -0.060 0.000 1.390 1126 I CA 0.158 61.432 61.300 -0.043 0.000 1.099 1126 I CB 0.352 38.340 38.000 -0.019 0.000 1.049 1126 I HN 0.632 nan 8.210 nan 0.000 0.394 1127 G N -0.072 108.611 108.800 -0.195 0.000 2.315 1127 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 1127 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 1127 G C -1.994 172.605 174.900 -0.502 0.000 1.300 1127 G CA -0.815 44.172 45.100 -0.188 0.000 0.843 1127 G HN 0.327 nan 8.290 nan 0.000 0.527 1128 H N -0.975 118.132 119.070 0.061 0.000 2.895 1128 H HA 0.807 5.363 4.556 -0.000 0.000 0.373 1128 H C 0.165 175.564 175.328 0.119 0.000 1.174 1128 H CA 0.192 56.293 56.048 0.089 0.000 1.144 1128 H CB 2.074 31.885 29.762 0.082 0.000 1.793 1128 H HN 0.898 nan 8.280 nan 0.000 0.551 1129 A N 1.594 124.592 122.820 0.298 0.000 2.356 1129 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 1129 A C -1.532 176.291 177.584 0.398 0.000 1.119 1129 A CA -0.610 51.603 52.037 0.294 0.000 0.790 1129 A CB 1.119 20.268 19.000 0.249 0.000 1.273 1129 A HN 0.472 nan 8.150 nan 0.000 0.452 1130 L N 0.975 122.416 121.223 0.363 0.000 2.408 1130 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 1130 L C -0.109 176.969 176.870 0.347 0.000 0.986 1130 L CA -0.171 54.896 54.840 0.378 0.000 0.820 1130 L CB 1.942 44.192 42.059 0.320 0.000 1.303 1130 L HN 0.922 nan 8.230 nan 0.000 0.411 1131 A N 6.287 129.322 122.820 0.357 0.000 2.260 1131 A HA 0.749 5.069 4.320 -0.000 0.000 0.312 1131 A C -0.568 177.141 177.584 0.209 0.000 1.321 1131 A CA -0.311 51.866 52.037 0.234 0.000 0.928 1131 A CB 0.174 19.306 19.000 0.219 0.000 1.158 1131 A HN 0.859 nan 8.150 nan 0.000 0.542 1132 M N 2.419 122.112 119.600 0.155 0.000 2.365 1132 M HA 0.350 4.830 4.480 -0.000 0.000 0.287 1132 M C -0.811 175.496 176.300 0.012 0.000 1.154 1132 M CA -0.139 55.246 55.300 0.143 0.000 0.941 1132 M CB 1.459 34.167 32.600 0.180 0.000 1.704 1132 M HN 0.755 nan 8.290 nan 0.000 0.479 1133 E N 2.683 122.882 120.200 -0.001 0.000 2.269 1133 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 1133 E C 0.653 177.210 176.600 -0.071 0.000 1.244 1133 E CA 1.537 57.896 56.400 -0.068 0.000 0.713 1133 E CB -1.737 27.856 29.700 -0.178 0.000 1.178 1133 E HN 1.250 nan 8.360 nan 0.000 0.370 1134 G N -0.088 108.693 108.800 -0.033 0.000 2.176 1134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 1134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 1134 G C 0.207 175.094 174.900 -0.023 0.000 0.979 1134 G CA 1.006 46.087 45.100 -0.030 0.000 0.641 1134 G HN 0.507 nan 8.290 nan 0.000 0.530 1135 K N -0.778 119.615 120.400 -0.012 0.000 2.509 1135 K HA 0.779 5.099 4.320 -0.000 0.000 0.266 1135 K C -0.547 176.086 176.600 0.055 0.000 0.987 1135 K CA -0.991 55.305 56.287 0.014 0.000 0.868 1135 K CB 2.351 34.884 32.500 0.055 0.000 1.421 1135 K HN 0.303 nan 8.250 nan 0.000 0.444 1136 V N 1.369 121.316 119.914 0.055 0.000 2.509 1136 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 1136 V C 0.067 176.328 176.094 0.278 0.000 1.047 1136 V CA -0.675 61.706 62.300 0.135 0.000 0.952 1136 V CB 0.515 32.398 31.823 0.099 0.000 0.988 1136 V HN 0.907 nan 8.190 nan 0.000 0.469 1137 M N 3.512 123.303 119.600 0.318 0.000 2.470 1137 M HA 0.818 5.298 4.480 -0.000 0.000 0.285 1137 M C -1.349 175.132 176.300 0.302 0.000 1.213 1137 M CA -0.839 54.679 55.300 0.363 0.000 0.901 1137 M CB 2.782 35.557 32.600 0.292 0.000 1.718 1137 M HN 0.722 nan 8.290 nan 0.000 0.469 1138 K N 0.219 120.775 120.400 0.259 0.000 2.536 1138 K HA 0.820 5.140 4.320 -0.000 0.000 0.269 1138 K C -3.450 173.216 176.600 0.111 0.000 0.965 1138 K CA -1.856 54.518 56.287 0.146 0.000 0.860 1138 K CB 1.994 34.513 32.500 0.032 0.000 1.423 1138 K HN 0.272 nan 8.250 nan 0.000 0.438 1139 P HA 0.021 nan 4.420 nan 0.000 0.271 1139 P C 0.258 177.534 177.300 -0.039 0.000 1.216 1139 P CA -0.527 62.587 63.100 0.023 0.000 0.771 1139 P CB 0.603 32.260 31.700 -0.071 0.000 0.864 1140 L N 4.442 125.692 121.223 0.045 0.000 2.141 1140 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 1140 L C 2.182 179.060 176.870 0.014 0.000 1.094 1140 L CA 1.711 56.570 54.840 0.032 0.000 0.763 1140 L CB -1.155 40.955 42.059 0.084 0.000 0.908 1140 L HN 0.523 nan 8.230 nan 0.000 0.437 1141 H N -1.696 117.390 119.070 0.027 0.000 2.545 1141 H HA 0.038 4.594 4.556 -0.000 0.000 0.282 1141 H C 0.251 175.593 175.328 0.024 0.000 1.020 1141 H CA 0.519 56.580 56.048 0.022 0.000 1.243 1141 H CB -0.755 29.021 29.762 0.023 0.000 1.377 1141 H HN 0.216 nan 8.280 nan 0.000 0.581 1142 V N 4.137 123.830 119.914 -0.369 0.000 2.352 1142 V HA 0.033 4.153 4.120 -0.000 0.000 0.253 1142 V C 0.241 176.262 176.094 -0.121 0.000 1.083 1142 V CA -0.233 61.920 62.300 -0.246 0.000 0.993 1142 V CB 0.349 32.014 31.823 -0.263 0.000 1.111 1142 V HN 0.280 nan 8.190 nan 0.000 0.490 1143 K N 4.751 125.116 120.400 -0.059 0.000 2.206 1143 K HA 0.605 4.925 4.320 -0.000 0.000 0.268 1143 K C 0.415 176.984 176.600 -0.052 0.000 1.111 1143 K CA -0.012 56.245 56.287 -0.050 0.000 0.955 1143 K CB 1.454 33.945 32.500 -0.015 0.000 1.406 1143 K HN 0.753 nan 8.250 nan 0.000 0.427 1144 G N 0.934 109.688 108.800 -0.077 0.000 2.634 1144 G HA2 0.302 4.262 3.960 -0.000 0.000 0.309 1144 G HA3 0.302 4.262 3.960 -0.000 0.000 0.309 1144 G C -1.333 173.519 174.900 -0.081 0.000 1.299 1144 G CA -0.486 44.575 45.100 -0.066 0.000 0.798 1144 G HN 0.202 nan 8.290 nan 0.000 0.490 1145 T N 0.992 115.511 114.554 -0.059 0.000 2.823 1145 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 1145 T C 0.261 174.940 174.700 -0.034 0.000 0.998 1145 T CA -0.191 61.880 62.100 -0.050 0.000 0.994 1145 T CB 1.483 70.337 68.868 -0.023 0.000 0.960 1145 T HN 0.402 nan 8.240 nan 0.000 0.448 1146 I N 2.687 123.237 120.570 -0.032 0.000 2.517 1146 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 1146 I C 0.706 176.864 176.117 0.068 0.000 1.106 1146 I CA -0.169 61.141 61.300 0.016 0.000 1.402 1146 I CB 0.395 38.400 38.000 0.008 0.000 1.399 1146 I HN 0.633 nan 8.210 nan 0.000 0.535 1147 D N 7.290 127.755 120.400 0.107 0.000 2.662 1147 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 1147 D C -0.395 176.032 176.300 0.212 0.000 1.090 1147 D CA 0.799 54.875 54.000 0.126 0.000 1.118 1147 D CB -0.200 40.672 40.800 0.119 0.000 1.129 1147 D HN 0.375 nan 8.370 nan 0.000 0.472 1148 H N 1.703 120.793 119.070 0.033 0.000 3.129 1148 H HA 0.131 4.687 4.556 -0.000 0.000 0.342 1148 H C -2.281 173.039 175.328 -0.014 0.000 1.092 1148 H CA -1.127 54.927 56.048 0.010 0.000 1.310 1148 H CB 2.236 31.932 29.762 -0.111 0.000 1.932 1148 H HN 0.009 nan 8.280 nan 0.000 0.507 1149 P HA -0.140 nan 4.420 nan 0.000 0.216 1149 P C 1.215 178.510 177.300 -0.009 0.000 1.150 1149 P CA 0.994 64.004 63.100 -0.150 0.000 0.837 1149 P CB 0.742 32.319 31.700 -0.205 0.000 0.786 1150 V N 0.484 120.476 119.914 0.130 0.000 2.300 1150 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 1150 V C 2.857 179.036 176.094 0.141 0.000 1.034 1150 V CA 1.157 63.560 62.300 0.172 0.000 1.021 1150 V CB -1.332 30.615 31.823 0.207 0.000 0.662 1150 V HN -0.056 nan 8.190 nan 0.000 0.458 1151 L N 1.549 122.874 121.223 0.169 0.000 2.187 1151 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 1151 L C 2.578 179.528 176.870 0.133 0.000 1.100 1151 L CA 1.765 56.613 54.840 0.014 0.000 0.765 1151 L CB -0.911 41.002 42.059 -0.244 0.000 0.904 1151 L HN 0.565 nan 8.230 nan 0.000 0.437 1152 S N -0.595 115.177 115.700 0.119 0.000 2.481 1152 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 1152 S C 1.609 176.269 174.600 0.100 0.000 0.996 1152 S CA 0.480 58.739 58.200 0.099 0.000 0.942 1152 S CB -0.163 63.071 63.200 0.057 0.000 0.768 1152 S HN 0.456 nan 8.310 nan 0.000 0.520 1153 K N 0.726 121.176 120.400 0.084 0.000 2.387 1153 K HA 0.359 4.679 4.320 -0.000 0.000 0.198 1153 K C -0.250 176.380 176.600 0.050 0.000 1.022 1153 K CA -0.129 56.192 56.287 0.057 0.000 1.128 1153 K CB 0.081 32.599 32.500 0.031 0.000 0.853 1153 K HN 0.387 nan 8.250 nan 0.000 0.523 1154 L N 2.323 123.590 121.223 0.074 0.000 2.375 1154 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 1154 L C 0.344 177.240 176.870 0.044 0.000 1.107 1154 L CA -0.850 53.973 54.840 -0.029 0.000 0.806 1154 L CB 0.563 42.496 42.059 -0.210 0.000 1.146 1154 L HN -0.003 nan 8.230 nan 0.000 0.447 1155 K N 2.435 122.802 120.400 -0.055 0.000 2.234 1155 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 1155 K C -1.278 175.272 176.600 -0.084 0.000 1.038 1155 K CA -0.171 56.128 56.287 0.021 0.000 0.888 1155 K CB 0.931 33.422 32.500 -0.015 0.000 1.091 1155 K HN 0.187 nan 8.250 nan 0.000 0.467 1156 F N 1.096 120.982 119.950 -0.108 0.000 2.377 1156 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 1156 F C 0.759 176.417 175.800 -0.238 0.000 1.094 1156 F CA -0.228 57.671 58.000 -0.168 0.000 1.093 1156 F CB 1.658 40.596 39.000 -0.104 0.000 1.214 1156 F HN 0.380 nan 8.300 nan 0.000 0.518 1157 T N 3.163 117.523 114.554 -0.323 0.000 2.758 1157 T HA 0.279 4.629 4.350 -0.000 0.000 0.285 1157 T C -0.251 174.249 174.700 -0.335 0.000 0.981 1157 T CA -0.948 60.887 62.100 -0.442 0.000 0.965 1157 T CB 0.550 68.915 68.868 -0.839 0.000 0.927 1157 T HN 0.336 nan 8.240 nan 0.000 0.448 1158 K N 1.753 122.128 120.400 -0.041 0.000 2.326 1158 K HA 0.330 4.650 4.320 -0.000 0.000 0.275 1158 K C 0.439 177.193 176.600 0.257 0.000 1.018 1158 K CA -0.263 56.093 56.287 0.116 0.000 0.962 1158 K CB 0.687 33.237 32.500 0.084 0.000 0.953 1158 K HN 0.429 nan 8.250 nan 0.000 0.475 1159 S N 1.568 117.480 115.700 0.352 0.000 2.204 1159 S HA 0.088 4.558 4.470 -0.000 0.000 0.178 1159 S C 0.616 175.368 174.600 0.254 0.000 1.493 1159 S CA -0.510 57.930 58.200 0.400 0.000 1.266 1159 S CB 0.036 63.548 63.200 0.521 0.000 1.232 1159 S HN 0.629 nan 8.310 nan 0.000 0.406 1160 S N 1.870 117.650 115.700 0.134 0.000 2.389 1160 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 1160 S C 2.236 176.788 174.600 -0.080 0.000 1.052 1160 S CA 1.706 59.929 58.200 0.039 0.000 1.053 1160 S CB -0.448 62.764 63.200 0.020 0.000 0.886 1160 S HN 0.872 nan 8.310 nan 0.000 0.456 1161 A N -0.069 122.612 122.820 -0.231 0.000 2.070 1161 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 1161 A C 1.389 178.499 177.584 -0.790 0.000 1.159 1161 A CA 1.105 52.813 52.037 -0.549 0.000 0.656 1161 A CB -0.582 17.961 19.000 -0.761 0.000 0.800 1161 A HN 0.682 nan 8.150 nan 0.000 0.453 1162 Y N -1.714 118.587 120.300 0.002 0.000 2.531 1162 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 1162 Y C 0.663 176.565 175.900 0.003 0.000 1.168 1162 Y CA -0.312 57.769 58.100 -0.031 0.000 1.226 1162 Y CB 0.289 38.708 38.460 -0.069 0.000 1.177 1162 Y HN 0.397 nan 8.280 nan 0.000 0.527 1163 D N 0.408 120.861 120.400 0.087 0.000 2.751 1163 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 1163 D C -0.509 175.889 176.300 0.165 0.000 1.149 1163 D CA 0.790 54.861 54.000 0.120 0.000 0.682 1163 D CB -0.640 40.232 40.800 0.120 0.000 1.068 1163 D HN 0.060 nan 8.370 nan 0.000 0.429 1164 M N 0.099 119.825 119.600 0.209 0.000 2.716 1164 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 1164 M C -0.078 176.408 176.300 0.310 0.000 1.223 1164 M CA -0.607 54.842 55.300 0.250 0.000 0.871 1164 M CB 1.988 34.754 32.600 0.277 0.000 1.739 1164 M HN 0.162 nan 8.290 nan 0.000 0.475 1165 E N 1.490 121.903 120.200 0.355 0.000 2.290 1165 E HA 0.632 4.982 4.350 -0.000 0.000 0.274 1165 E C -1.978 174.997 176.600 0.625 0.000 0.889 1165 E CA -0.409 56.226 56.400 0.393 0.000 0.760 1165 E CB 2.068 31.875 29.700 0.178 0.000 1.206 1165 E HN 0.448 nan 8.360 nan 0.000 0.419 1166 F N 1.649 121.816 119.950 0.362 0.000 2.629 1166 F HA 0.960 5.487 4.527 -0.000 0.000 0.316 1166 F C -1.181 174.537 175.800 -0.137 0.000 1.081 1166 F CA -1.090 57.044 58.000 0.223 0.000 0.954 1166 F CB 1.306 40.372 39.000 0.110 0.000 1.337 1166 F HN 0.437 nan 8.300 nan 0.000 0.474 1167 A N 1.166 123.823 122.820 -0.273 0.000 2.594 1167 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 1167 A C -1.473 175.979 177.584 -0.220 0.000 1.071 1167 A CA -0.883 50.822 52.037 -0.553 0.000 0.685 1167 A CB 1.666 19.892 19.000 -1.289 0.000 1.285 1167 A HN 1.006 nan 8.150 nan 0.000 0.405 1168 Q N 1.083 120.780 119.800 -0.170 0.000 2.332 1168 Q HA 0.478 4.818 4.340 -0.000 0.000 0.263 1168 Q C -0.958 174.973 176.000 -0.114 0.000 0.979 1168 Q CA -0.147 55.603 55.803 -0.088 0.000 0.885 1168 Q CB 0.414 29.113 28.738 -0.065 0.000 1.218 1168 Q HN 0.674 nan 8.270 nan 0.000 0.405 1169 L N 6.344 127.522 121.223 -0.076 0.000 2.426 1169 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 1169 L C -1.951 174.878 176.870 -0.068 0.000 1.169 1169 L CA -1.920 52.872 54.840 -0.079 0.000 0.836 1169 L CB 0.580 42.610 42.059 -0.048 0.000 1.112 1169 L HN 0.623 nan 8.230 nan 0.000 0.465 1170 P HA -0.026 nan 4.420 nan 0.000 0.270 1170 P C 0.934 178.216 177.300 -0.030 0.000 1.223 1170 P CA -0.334 62.739 63.100 -0.046 0.000 0.785 1170 P CB 0.626 32.305 31.700 -0.036 0.000 0.923 1171 V N 1.475 121.376 119.914 -0.021 0.000 2.317 1171 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 1171 V C 2.044 178.132 176.094 -0.008 0.000 1.065 1171 V CA 2.627 64.918 62.300 -0.014 0.000 1.049 1171 V CB -1.539 30.278 31.823 -0.010 0.000 0.651 1171 V HN 0.691 nan 8.190 nan 0.000 0.450 1172 N N 0.316 119.015 118.700 -0.002 0.000 2.289 1172 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 1172 N C 1.518 177.032 175.510 0.007 0.000 1.016 1172 N CA 1.711 54.765 53.050 0.007 0.000 0.872 1172 N CB -0.547 37.951 38.487 0.019 0.000 0.973 1172 N HN 0.481 nan 8.380 nan 0.000 0.433 1173 M N -0.502 119.097 119.600 -0.002 0.000 2.541 1173 M HA 0.193 4.673 4.480 -0.000 0.000 0.252 1173 M C 1.518 177.814 176.300 -0.007 0.000 1.125 1173 M CA 0.285 55.585 55.300 -0.000 0.000 1.091 1173 M CB 0.142 32.731 32.600 -0.018 0.000 1.420 1173 M HN 0.110 nan 8.290 nan 0.000 0.486 1174 R N 0.242 120.735 120.500 -0.012 0.000 2.189 1174 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 1174 R C 2.383 178.676 176.300 -0.013 0.000 1.092 1174 R CA 1.549 57.641 56.100 -0.013 0.000 0.989 1174 R CB -0.496 29.795 30.300 -0.015 0.000 0.876 1174 R HN 0.431 nan 8.270 nan 0.000 0.457 1175 S N 2.101 117.794 115.700 -0.013 0.000 2.363 1175 S HA -0.209 4.261 4.470 -0.000 0.000 0.218 1175 S C 1.480 176.066 174.600 -0.023 0.000 1.035 1175 S CA 1.468 59.659 58.200 -0.014 0.000 1.043 1175 S CB -0.360 62.833 63.200 -0.011 0.000 0.986 1175 S HN 0.467 nan 8.310 nan 0.000 0.423 1176 E N 2.146 122.323 120.200 -0.038 0.000 2.370 1176 E HA 0.671 5.021 4.350 -0.000 0.000 0.194 1176 E C 0.257 176.786 176.600 -0.118 0.000 1.057 1176 E CA 0.069 56.427 56.400 -0.069 0.000 1.011 1176 E CB -0.333 29.319 29.700 -0.081 0.000 1.132 1176 E HN 0.652 nan 8.360 nan 0.000 0.450 1177 A N 0.701 123.478 122.820 -0.071 0.000 2.448 1177 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 1177 A C -0.297 177.265 177.584 -0.036 0.000 1.080 1177 A CA -0.426 51.571 52.037 -0.065 0.000 0.779 1177 A CB -0.050 18.952 19.000 0.003 0.000 1.026 1177 A HN 0.303 nan 8.150 nan 0.000 0.499 1178 F N 0.351 120.321 119.950 0.034 0.000 2.553 1178 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 1178 F C 1.404 177.221 175.800 0.029 0.000 1.142 1178 F CA 0.859 58.880 58.000 0.034 0.000 1.322 1178 F CB 0.630 39.661 39.000 0.052 0.000 1.126 1178 F HN 0.447 nan 8.300 nan 0.000 0.599 1179 T N 3.417 118.145 114.554 0.289 0.000 2.795 1179 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 1179 T C -1.194 173.584 174.700 0.130 0.000 0.980 1179 T CA -0.213 61.978 62.100 0.153 0.000 1.012 1179 T CB 0.353 69.281 68.868 0.100 0.000 0.936 1179 T HN 0.359 nan 8.240 nan 0.000 0.457 1180 Y N 2.069 122.367 120.300 -0.004 0.000 2.361 1180 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 1180 Y C 0.247 176.160 175.900 0.022 0.000 1.101 1180 Y CA -0.394 57.699 58.100 -0.012 0.000 1.137 1180 Y CB 1.643 40.037 38.460 -0.109 0.000 1.207 1180 Y HN 0.562 nan 8.280 nan 0.000 0.463 1181 T N 2.778 116.897 114.554 -0.725 0.000 2.881 1181 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 1181 T C 0.329 174.798 174.700 -0.385 0.000 1.000 1181 T CA -0.055 61.845 62.100 -0.333 0.000 0.978 1181 T CB 0.762 69.538 68.868 -0.153 0.000 0.997 1181 T HN 0.752 nan 8.240 nan 0.000 0.443 1182 S N 2.805 118.495 115.700 -0.016 0.000 2.528 1182 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 1182 S C 0.412 174.783 174.600 -0.382 0.000 0.985 1182 S CA -0.044 58.171 58.200 0.025 0.000 0.914 1182 S CB -0.133 63.157 63.200 0.149 0.000 0.776 1182 S HN 0.660 nan 8.310 nan 0.000 0.526 1183 E N 2.697 122.761 120.200 -0.226 0.000 2.052 1183 E HA 0.353 4.703 4.350 -0.000 0.000 0.283 1183 E C -0.870 175.656 176.600 -0.124 0.000 1.071 1183 E CA -0.185 56.090 56.400 -0.210 0.000 0.851 1183 E CB 0.321 29.980 29.700 -0.068 0.000 1.066 1183 E HN 0.741 nan 8.360 nan 0.000 0.396 1184 H N 1.756 120.842 119.070 0.027 0.000 2.750 1184 H HA 0.318 4.874 4.556 -0.000 0.000 0.261 1184 H C -2.744 172.675 175.328 0.153 0.000 1.387 1184 H CA -2.186 53.901 56.048 0.066 0.000 1.557 1184 H CB -0.199 29.438 29.762 -0.209 0.000 1.756 1184 H HN 0.267 nan 8.280 nan 0.000 0.580 1185 P HA 0.038 nan 4.420 nan 0.000 0.271 1185 P C -0.069 177.462 177.300 0.386 0.000 1.244 1185 P CA -0.302 62.962 63.100 0.273 0.000 0.793 1185 P CB 1.434 33.224 31.700 0.151 0.000 0.984 1186 E N -0.319 120.001 120.200 0.199 0.000 2.481 1186 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 1186 E C 0.749 177.404 176.600 0.092 0.000 0.992 1186 E CA 0.729 57.178 56.400 0.082 0.000 0.938 1186 E CB -0.039 29.602 29.700 -0.098 0.000 0.933 1186 E HN 0.763 nan 8.360 nan 0.000 0.453 1187 G N 1.541 110.343 108.800 0.005 0.000 2.356 1187 G HA2 0.101 4.061 3.960 -0.000 0.000 0.266 1187 G HA3 0.101 4.061 3.960 -0.000 0.000 0.266 1187 G C -1.740 172.926 174.900 -0.390 0.000 1.312 1187 G CA -1.075 43.906 45.100 -0.199 0.000 0.922 1187 G HN 0.292 nan 8.290 nan 0.000 0.480 1188 F N 0.844 120.802 119.950 0.013 0.000 2.444 1188 F HA 0.800 5.327 4.527 0.000 0.000 0.342 1188 F C 0.095 175.748 175.800 -0.244 0.000 1.121 1188 F CA -0.444 57.573 58.000 0.028 0.000 0.997 1188 F CB 1.618 40.630 39.000 0.018 0.000 1.130 1188 F HN 0.440 nan 8.300 nan 0.000 0.454 1189 Y N 1.237 121.699 120.300 0.269 0.000 2.772 1189 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 1189 Y C 0.015 176.025 175.900 0.182 0.000 1.169 1189 Y CA -1.028 57.178 58.100 0.177 0.000 1.198 1189 Y CB 1.503 40.040 38.460 0.128 0.000 1.402 1189 Y HN 0.542 nan 8.280 nan 0.000 0.577 1190 N N -0.369 118.503 118.700 0.288 0.000 2.396 1190 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 1190 N C -1.961 173.740 175.510 0.318 0.000 1.218 1190 N CA -0.660 52.551 53.050 0.269 0.000 0.812 1190 N CB 2.902 41.491 38.487 0.169 0.000 1.592 1190 N HN 0.798 nan 8.380 nan 0.000 0.480 1191 W N 0.542 121.863 121.300 0.037 0.000 3.018 1191 W HA 0.398 5.058 4.660 -0.000 0.000 0.382 1191 W C 0.871 177.379 176.519 -0.017 0.000 1.161 1191 W CA -0.554 56.793 57.345 0.002 0.000 1.144 1191 W CB -0.544 28.924 29.460 0.013 0.000 1.499 1191 W HN 0.710 nan 8.180 nan 0.000 0.596 1192 H N 0.037 118.845 119.070 -0.436 0.000 2.394 1192 H HA -0.195 4.361 4.556 0.000 0.000 0.297 1192 H C 1.009 175.811 175.328 -0.876 0.000 1.113 1192 H CA 2.589 58.201 56.048 -0.727 0.000 1.277 1192 H CB 0.064 29.267 29.762 -0.932 0.000 1.370 1192 H HN 0.305 nan 8.280 nan 0.000 0.506 1193 H N -0.679 117.758 119.070 -1.055 0.000 2.529 1193 H HA 0.282 4.838 4.556 -0.000 0.000 0.277 1193 H C 1.201 176.461 175.328 -0.114 0.000 1.004 1193 H CA 0.724 56.421 56.048 -0.586 0.000 1.167 1193 H CB 0.695 30.135 29.762 -0.537 0.000 1.445 1193 H HN 0.580 nan 8.280 nan 0.000 0.554 1194 G N -0.071 108.795 108.800 0.110 0.000 2.278 1194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 1194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 1194 G C -1.151 173.961 174.900 0.354 0.000 1.329 1194 G CA -0.502 44.730 45.100 0.220 0.000 1.017 1194 G HN 0.405 nan 8.290 nan 0.000 0.472 1195 A N -1.068 121.909 122.820 0.261 0.000 2.407 1195 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 1195 A C 0.125 177.906 177.584 0.327 0.000 1.082 1195 A CA 0.304 52.500 52.037 0.264 0.000 0.785 1195 A CB 0.779 19.874 19.000 0.158 0.000 1.020 1195 A HN 1.785 nan 8.150 nan 0.000 0.489 1196 V N 2.347 122.474 119.914 0.354 0.000 2.638 1196 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 1196 V C -0.116 176.234 176.094 0.427 0.000 1.052 1196 V CA -0.556 61.917 62.300 0.289 0.000 0.885 1196 V CB 1.564 33.463 31.823 0.126 0.000 0.999 1196 V HN 1.017 nan 8.190 nan 0.000 0.424 1197 Q N 2.659 122.659 119.800 0.333 0.000 2.256 1197 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 1197 Q C -1.988 174.106 176.000 0.158 0.000 0.936 1197 Q CA -0.661 55.227 55.803 0.142 0.000 0.903 1197 Q CB 1.780 30.575 28.738 0.095 0.000 1.263 1197 Q HN 0.732 nan 8.270 nan 0.000 0.440 1198 Y N 2.373 122.605 120.300 -0.112 0.000 2.338 1198 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 1198 Y C -1.311 174.419 175.900 -0.282 0.000 0.965 1198 Y CA -0.441 57.474 58.100 -0.309 0.000 1.208 1198 Y CB 1.544 39.730 38.460 -0.457 0.000 1.132 1198 Y HN 0.568 nan 8.280 nan 0.000 0.469 1199 S N 3.437 118.723 115.700 -0.691 0.000 2.537 1199 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 1199 S C 0.091 174.370 174.600 -0.534 0.000 1.142 1199 S CA -0.062 57.807 58.200 -0.551 0.000 0.870 1199 S CB 0.927 63.946 63.200 -0.302 0.000 1.112 1199 S HN 1.702 nan 8.310 nan 0.000 0.466 1200 G N 2.026 110.568 108.800 -0.429 0.000 2.341 1200 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 1200 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 1200 G C 1.403 176.091 174.900 -0.354 0.000 1.021 1200 G CA 1.036 45.951 45.100 -0.309 0.000 0.905 1200 G HN 2.325 nan 8.290 nan 0.000 0.508 1201 G N -1.687 106.774 108.800 -0.566 0.000 2.166 1201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 1201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 1201 G C 0.346 175.052 174.900 -0.323 0.000 0.986 1201 G CA 1.091 45.936 45.100 -0.425 0.000 0.683 1201 G HN 1.226 nan 8.290 nan 0.000 0.527 1202 R N -1.104 119.110 120.500 -0.477 0.000 2.686 1202 R HA 0.597 4.937 4.340 -0.000 0.000 0.283 1202 R C -1.183 175.019 176.300 -0.163 0.000 0.978 1202 R CA -0.894 55.082 56.100 -0.206 0.000 0.897 1202 R CB 1.245 31.470 30.300 -0.126 0.000 1.192 1202 R HN 0.045 nan 8.270 nan 0.000 0.457 1203 F N 1.510 121.519 119.950 0.098 0.000 2.391 1203 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 1203 F C 0.836 176.614 175.800 -0.037 0.000 1.122 1203 F CA -0.220 57.806 58.000 0.043 0.000 1.120 1203 F CB 1.726 40.665 39.000 -0.101 0.000 1.142 1203 F HN 0.421 nan 8.300 nan 0.000 0.483 1204 T N 2.752 117.397 114.554 0.153 0.000 2.908 1204 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 1204 T C -0.481 174.283 174.700 0.107 0.000 1.034 1204 T CA -0.764 61.392 62.100 0.094 0.000 1.010 1204 T CB 1.947 70.858 68.868 0.071 0.000 1.068 1204 T HN 0.535 nan 8.240 nan 0.000 0.481 1205 I N -1.910 118.721 120.570 0.102 0.000 3.145 1205 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 1205 I C -3.209 173.004 176.117 0.160 0.000 1.122 1205 I CA -3.553 57.833 61.300 0.144 0.000 0.987 1205 I CB 1.876 39.961 38.000 0.142 0.000 1.236 1205 I HN 0.323 nan 8.210 nan 0.000 0.453 1206 P HA 0.149 nan 4.420 nan 0.000 0.272 1206 P C -1.016 176.364 177.300 0.134 0.000 1.223 1206 P CA -0.343 62.839 63.100 0.136 0.000 0.784 1206 P CB 0.478 32.254 31.700 0.126 0.000 0.923 1207 R N 1.655 122.216 120.500 0.103 0.000 2.543 1207 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 1207 R C 0.887 177.231 176.300 0.073 0.000 1.074 1207 R CA 0.907 57.065 56.100 0.096 0.000 1.076 1207 R CB -0.569 29.776 30.300 0.075 0.000 0.993 1207 R HN 0.825 nan 8.270 nan 0.000 0.459 1208 G N 1.991 110.828 108.800 0.061 0.000 2.147 1208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 1208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 1208 G C 0.215 175.104 174.900 -0.018 0.000 1.005 1208 G CA 0.214 45.322 45.100 0.014 0.000 0.713 1208 G HN 0.478 nan 8.290 nan 0.000 0.515 1209 V N -0.563 119.357 119.914 0.010 0.000 3.013 1209 V HA 0.495 4.615 4.120 -0.000 0.000 0.238 1209 V C 1.820 177.829 176.094 -0.142 0.000 1.161 1209 V CA 1.485 63.775 62.300 -0.018 0.000 1.170 1209 V CB 0.466 32.375 31.823 0.144 0.000 0.917 1209 V HN 0.825 nan 8.190 nan 0.000 0.478 1210 G N -0.879 107.893 108.800 -0.047 0.000 2.389 1210 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 1210 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 1210 G C -0.237 174.010 174.900 -1.089 0.000 1.133 1210 G CA 0.315 45.216 45.100 -0.332 0.000 0.891 1210 G HN 0.585 nan 8.290 nan 0.000 0.485 1211 G N -0.077 107.896 108.800 -1.378 0.000 2.510 1211 G HA2 0.451 4.411 3.960 -0.000 0.000 0.277 1211 G HA3 0.451 4.411 3.960 -0.000 0.000 0.277 1211 G C -0.550 173.901 174.900 -0.750 0.000 1.223 1211 G CA -0.884 43.373 45.100 -1.404 0.000 0.887 1211 G HN 0.745 nan 8.290 nan 0.000 0.485 1212 R N 0.209 120.523 120.500 -0.311 0.000 2.494 1212 R HA 0.374 4.714 4.340 -0.000 0.000 0.291 1212 R C 1.284 177.602 176.300 0.030 0.000 0.953 1212 R CA 2.065 58.156 56.100 -0.015 0.000 1.098 1212 R CB -0.236 30.068 30.300 0.007 0.000 0.911 1212 R HN 2.122 nan 8.270 nan 0.000 0.407 1213 G N 3.408 112.291 108.800 0.138 0.000 2.234 1213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 1213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 1213 G C 0.388 175.463 174.900 0.290 0.000 0.997 1213 G CA 0.235 45.416 45.100 0.136 0.000 0.623 1213 G HN 0.708 nan 8.290 nan 0.000 0.514 1214 D N 1.320 121.928 120.400 0.347 0.000 2.355 1214 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 1214 D C 1.799 178.467 176.300 0.614 0.000 1.004 1214 D CA 1.118 55.408 54.000 0.484 0.000 0.880 1214 D CB -0.123 40.981 40.800 0.506 0.000 0.911 1214 D HN 0.828 nan 8.370 nan 0.000 0.528 1215 S N -0.416 115.614 115.700 0.549 0.000 2.510 1215 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 1215 S C 1.414 176.211 174.600 0.329 0.000 1.284 1215 S CA 0.399 58.850 58.200 0.418 0.000 1.059 1215 S CB 0.452 63.852 63.200 0.333 0.000 0.901 1215 S HN 0.219 nan 8.310 nan 0.000 0.491 1216 G N 2.316 111.285 108.800 0.281 0.000 2.253 1216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 1216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 1216 G C 0.276 175.313 174.900 0.228 0.000 0.997 1216 G CA -0.304 44.948 45.100 0.252 0.000 0.640 1216 G HN 0.787 nan 8.290 nan 0.000 0.496 1217 R N 1.904 122.536 120.500 0.220 0.000 2.543 1217 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 1217 R C -2.305 174.086 176.300 0.152 0.000 1.074 1217 R CA -0.886 55.285 56.100 0.118 0.000 1.076 1217 R CB 0.786 31.178 30.300 0.153 0.000 0.993 1217 R HN 0.260 nan 8.270 nan 0.000 0.459 1218 P HA 0.277 nan 4.420 nan 0.000 0.282 1218 P C -0.482 176.810 177.300 -0.014 0.000 1.259 1218 P CA -0.381 62.702 63.100 -0.029 0.000 0.826 1218 P CB 1.050 32.623 31.700 -0.211 0.000 1.064 1219 I N 2.357 122.840 120.570 -0.145 0.000 2.354 1219 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 1219 I C 0.585 176.612 176.117 -0.149 0.000 0.989 1219 I CA -0.640 60.549 61.300 -0.185 0.000 1.188 1219 I CB 1.073 38.728 38.000 -0.577 0.000 1.342 1219 I HN 0.087 nan 8.210 nan 0.000 0.457 1220 M N 4.800 124.390 119.600 -0.016 0.000 2.537 1220 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 1220 M C -0.567 175.832 176.300 0.165 0.000 1.187 1220 M CA -0.806 54.496 55.300 0.004 0.000 0.993 1220 M CB 1.535 34.129 32.600 -0.009 0.000 1.666 1220 M HN 0.475 nan 8.290 nan 0.000 0.461 1221 D N 0.411 120.898 120.400 0.146 0.000 2.487 1221 D HA 0.243 4.883 4.640 -0.000 0.000 0.262 1221 D C 0.195 176.517 176.300 0.037 0.000 1.130 1221 D CA -0.496 53.599 54.000 0.159 0.000 1.038 1221 D CB 0.300 41.237 40.800 0.229 0.000 1.142 1221 D HN 0.356 nan 8.370 nan 0.000 0.575 1222 N N -1.146 117.541 118.700 -0.021 0.000 2.609 1222 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 1222 N C 0.743 176.261 175.510 0.013 0.000 1.157 1222 N CA 0.759 53.802 53.050 -0.011 0.000 0.918 1222 N CB -0.178 38.288 38.487 -0.034 0.000 0.978 1222 N HN 0.508 nan 8.380 nan 0.000 0.448 1223 S N -2.119 113.597 115.700 0.026 0.000 2.650 1223 S HA 0.368 4.838 4.470 -0.000 0.000 0.240 1223 S C 1.173 175.803 174.600 0.050 0.000 1.007 1223 S CA 0.130 58.349 58.200 0.033 0.000 0.984 1223 S CB 0.327 63.545 63.200 0.030 0.000 0.910 1223 S HN 0.265 nan 8.310 nan 0.000 0.509 1224 G N 1.519 110.354 108.800 0.058 0.000 2.143 1224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 1224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 1224 G C 0.014 174.974 174.900 0.101 0.000 0.981 1224 G CA -0.056 45.101 45.100 0.095 0.000 0.665 1224 G HN 0.618 nan 8.290 nan 0.000 0.528 1225 R N -0.747 119.775 120.500 0.038 0.000 2.536 1225 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 1225 R C 0.106 176.339 176.300 -0.112 0.000 1.001 1225 R CA -0.788 55.309 56.100 -0.004 0.000 1.027 1225 R CB 1.822 32.111 30.300 -0.019 0.000 1.096 1225 R HN 0.056 nan 8.270 nan 0.000 0.502 1226 V N 2.621 122.428 119.914 -0.177 0.000 2.461 1226 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 1226 V C 0.767 176.653 176.094 -0.347 0.000 1.047 1226 V CA 0.003 62.167 62.300 -0.227 0.000 0.955 1226 V CB 1.599 33.336 31.823 -0.143 0.000 0.988 1226 V HN 0.651 nan 8.190 nan 0.000 0.471 1227 V N 3.797 123.539 119.914 -0.286 0.000 3.621 1227 V HA 0.583 4.703 4.120 -0.000 0.000 0.263 1227 V C 0.594 176.551 176.094 -0.228 0.000 1.272 1227 V CA 1.164 63.239 62.300 -0.375 0.000 1.080 1227 V CB 0.545 32.126 31.823 -0.404 0.000 0.816 1227 V HN 0.999 nan 8.190 nan 0.000 0.451 1228 A N -0.479 122.260 122.820 -0.134 0.000 2.549 1228 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 1228 A C -1.686 175.840 177.584 -0.096 0.000 1.034 1228 A CA -0.451 51.506 52.037 -0.134 0.000 0.655 1228 A CB 0.934 19.531 19.000 -0.671 0.000 1.299 1228 A HN 0.044 nan 8.150 nan 0.000 0.427 1229 I N 1.284 121.820 120.570 -0.057 0.000 2.436 1229 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 1229 I C -0.477 175.609 176.117 -0.051 0.000 1.010 1229 I CA -1.071 60.230 61.300 0.002 0.000 1.098 1229 I CB 1.927 39.989 38.000 0.102 0.000 1.266 1229 I HN 0.395 nan 8.210 nan 0.000 0.434 1230 V N 7.218 127.126 119.914 -0.011 0.000 2.508 1230 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 1230 V C 0.954 177.091 176.094 0.072 0.000 1.041 1230 V CA 0.156 62.452 62.300 -0.006 0.000 1.016 1230 V CB 1.129 33.029 31.823 0.128 0.000 0.984 1230 V HN 0.678 nan 8.190 nan 0.000 0.478 1231 L N 3.640 124.853 121.223 -0.017 0.000 2.537 1231 L HA 0.553 4.893 4.340 -0.000 0.000 0.224 1231 L C 1.117 177.962 176.870 -0.041 0.000 1.065 1231 L CA 0.873 55.751 54.840 0.063 0.000 0.860 1231 L CB 0.332 42.402 42.059 0.018 0.000 1.086 1231 L HN 0.873 nan 8.230 nan 0.000 0.482 1232 G N -1.068 107.478 108.800 -0.424 0.000 2.356 1232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 1232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 1232 G C -1.560 172.475 174.900 -1.442 0.000 1.246 1232 G CA 0.006 44.419 45.100 -1.145 0.000 0.889 1232 G HN 0.126 nan 8.290 nan 0.000 0.486 1233 G N -1.745 106.208 108.800 -1.411 0.000 2.660 1233 G HA2 0.792 4.752 3.960 -0.000 0.000 0.290 1233 G HA3 0.792 4.752 3.960 -0.000 0.000 0.290 1233 G C -1.241 173.528 174.900 -0.219 0.000 1.432 1233 G CA 0.462 45.175 45.100 -0.645 0.000 0.807 1233 G HN 1.881 nan 8.290 nan 0.000 0.485 1234 A N 0.669 123.449 122.820 -0.068 0.000 2.323 1234 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 1234 A C -0.574 177.046 177.584 0.060 0.000 1.275 1234 A CA -0.507 51.528 52.037 -0.003 0.000 0.804 1234 A CB 1.061 20.042 19.000 -0.033 0.000 1.152 1234 A HN 0.672 nan 8.150 nan 0.000 0.487 1235 D N 2.420 122.881 120.400 0.102 0.000 2.389 1235 D HA 0.045 4.685 4.640 -0.000 0.000 0.263 1235 D C 0.243 176.581 176.300 0.063 0.000 1.255 1235 D CA 0.683 54.746 54.000 0.105 0.000 0.914 1235 D CB 0.453 41.324 40.800 0.118 0.000 1.116 1235 D HN 0.560 nan 8.370 nan 0.000 0.502 1236 E N 2.758 122.992 120.200 0.055 0.000 2.511 1236 E HA 0.302 4.652 4.350 -0.000 0.000 0.214 1236 E C 1.363 177.985 176.600 0.037 0.000 1.062 1236 E CA -0.112 56.310 56.400 0.036 0.000 1.213 1236 E CB 0.237 29.953 29.700 0.027 0.000 1.214 1236 E HN 0.799 nan 8.360 nan 0.000 0.441 1237 G N 1.464 110.290 108.800 0.042 0.000 4.825 1237 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.224 1237 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.224 1237 G C 1.507 176.432 174.900 0.041 0.000 1.356 1237 G CA 1.386 46.508 45.100 0.038 0.000 0.966 1237 G HN 0.478 nan 8.290 nan 0.000 0.690 1238 T N -1.409 113.168 114.554 0.039 0.000 2.894 1238 T HA 0.425 4.775 4.350 -0.000 0.000 0.258 1238 T C 1.314 176.047 174.700 0.055 0.000 1.043 1238 T CA 1.432 63.557 62.100 0.042 0.000 1.141 1238 T CB 0.216 69.105 68.868 0.035 0.000 0.873 1238 T HN 0.689 nan 8.240 nan 0.000 0.449 1239 R N 0.114 120.650 120.500 0.059 0.000 2.888 1239 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 1239 R C -1.253 175.097 176.300 0.083 0.000 1.045 1239 R CA -0.665 55.480 56.100 0.075 0.000 0.962 1239 R CB 1.893 32.235 30.300 0.069 0.000 1.210 1239 R HN 0.053 nan 8.270 nan 0.000 0.479 1240 T N 1.174 115.793 114.554 0.107 0.000 2.772 1240 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 1240 T C -0.474 174.280 174.700 0.090 0.000 0.994 1240 T CA -0.467 61.709 62.100 0.127 0.000 0.951 1240 T CB 1.362 70.361 68.868 0.218 0.000 0.933 1240 T HN 0.616 nan 8.240 nan 0.000 0.447 1241 A N 4.514 127.363 122.820 0.048 0.000 2.328 1241 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 1241 A C -0.037 177.526 177.584 -0.036 0.000 1.160 1241 A CA -0.575 51.469 52.037 0.012 0.000 0.818 1241 A CB 0.141 19.139 19.000 -0.004 0.000 1.087 1241 A HN 0.858 nan 8.150 nan 0.000 0.504 1242 L N 1.802 122.999 121.223 -0.044 0.000 2.357 1242 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 1242 L C 0.822 177.615 176.870 -0.128 0.000 1.080 1242 L CA -0.437 54.316 54.840 -0.145 0.000 0.803 1242 L CB 1.698 43.651 42.059 -0.177 0.000 1.174 1242 L HN 0.676 nan 8.230 nan 0.000 0.443 1243 S N 2.390 117.959 115.700 -0.218 0.000 2.438 1243 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 1243 S C -0.529 173.986 174.600 -0.141 0.000 1.141 1243 S CA -0.658 57.445 58.200 -0.162 0.000 1.080 1243 S CB 0.567 63.642 63.200 -0.207 0.000 0.978 1243 S HN 0.428 nan 8.310 nan 0.000 0.479 1244 V N 2.690 122.553 119.914 -0.085 0.000 3.078 1244 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 1244 V C -0.764 175.266 176.094 -0.107 0.000 1.138 1244 V CA -0.881 61.359 62.300 -0.100 0.000 1.007 1244 V CB 1.673 33.432 31.823 -0.106 0.000 1.045 1244 V HN 0.506 nan 8.190 nan 0.000 0.432 1245 V N 2.852 122.671 119.914 -0.158 0.000 2.435 1245 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 1245 V C 0.515 176.347 176.094 -0.437 0.000 1.030 1245 V CA 0.623 62.733 62.300 -0.316 0.000 0.881 1245 V CB 1.543 33.167 31.823 -0.332 0.000 0.983 1245 V HN 1.352 nan 8.190 nan 0.000 0.445 1246 T N 0.680 114.881 114.554 -0.587 0.000 2.804 1246 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 1246 T C -1.354 172.835 174.700 -0.852 0.000 1.099 1246 T CA -0.748 61.128 62.100 -0.373 0.000 1.011 1246 T CB 2.152 71.052 68.868 0.053 0.000 1.291 1246 T HN 0.496 nan 8.240 nan 0.000 0.523 1247 W N 1.535 122.789 121.300 -0.077 0.000 3.022 1247 W HA 0.394 5.054 4.660 -0.000 0.000 0.335 1247 W C -0.008 176.549 176.519 0.063 0.000 1.133 1247 W CA -0.834 56.425 57.345 -0.143 0.000 1.219 1247 W CB 2.115 31.336 29.460 -0.399 0.000 1.409 1247 W HN 1.054 nan 8.180 nan 0.000 0.507 1248 N N -0.446 118.361 118.700 0.178 0.000 2.431 1248 N HA 0.203 4.943 4.740 -0.000 0.000 0.289 1248 N C 0.677 176.269 175.510 0.137 0.000 1.277 1248 N CA -0.552 52.578 53.050 0.132 0.000 0.972 1248 N CB 0.780 39.303 38.487 0.060 0.000 1.143 1248 N HN 0.091 nan 8.380 nan 0.000 0.578 1249 S N -0.185 115.561 115.700 0.076 0.000 2.383 1249 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 1249 S C 1.321 175.955 174.600 0.057 0.000 1.030 1249 S CA 1.061 59.296 58.200 0.059 0.000 1.002 1249 S CB -0.187 63.030 63.200 0.028 0.000 0.829 1249 S HN 0.473 nan 8.310 nan 0.000 0.467 1250 K N 0.424 120.855 120.400 0.051 0.000 2.487 1250 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 1250 K C 1.331 177.957 176.600 0.044 0.000 1.027 1250 K CA 0.674 56.983 56.287 0.038 0.000 1.054 1250 K CB -0.411 32.106 32.500 0.028 0.000 0.824 1250 K HN 0.474 nan 8.250 nan 0.000 0.510 1251 G N 2.102 110.951 108.800 0.082 0.000 2.132 1251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 1251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 1251 G C -0.025 174.978 174.900 0.172 0.000 0.989 1251 G CA 0.350 45.503 45.100 0.089 0.000 0.676 1251 G HN 0.307 nan 8.290 nan 0.000 0.522 1252 K N 1.735 122.210 120.400 0.126 0.000 2.276 1252 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 1252 K C 0.838 177.391 176.600 -0.077 0.000 1.044 1252 K CA 0.101 56.414 56.287 0.044 0.000 0.944 1252 K CB 0.368 32.869 32.500 0.000 0.000 1.012 1252 K HN 0.107 nan 8.250 nan 0.000 0.472 1253 T N 4.775 119.137 114.554 -0.320 0.000 2.930 1253 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 1253 T C 0.296 174.547 174.700 -0.748 0.000 1.045 1253 T CA -0.107 61.434 62.100 -0.931 0.000 1.134 1253 T CB 0.039 68.126 68.868 -1.303 0.000 0.961 1253 T HN 0.460 nan 8.240 nan 0.000 0.545 1254 I N 1.871 122.036 120.570 -0.675 0.000 2.686 1254 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 1254 I C -0.272 175.743 176.117 -0.170 0.000 1.114 1254 I CA -0.987 60.166 61.300 -0.245 0.000 1.038 1254 I CB 2.538 40.438 38.000 -0.166 0.000 1.238 1254 I HN 0.462 nan 8.210 nan 0.000 0.420 1255 K N 3.891 124.316 120.400 0.041 0.000 2.502 1255 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 1255 K C -1.386 175.209 176.600 -0.009 0.000 0.947 1255 K CA -0.273 56.027 56.287 0.021 0.000 0.834 1255 K CB 1.712 34.269 32.500 0.094 0.000 1.112 1255 K HN 0.624 nan 8.250 nan 0.000 0.427 1256 T N 2.837 117.375 114.554 -0.026 0.000 2.771 1256 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 1256 T C -0.897 173.781 174.700 -0.037 0.000 0.982 1256 T CA -0.404 61.684 62.100 -0.019 0.000 0.978 1256 T CB 1.473 70.345 68.868 0.007 0.000 0.930 1256 T HN 0.497 nan 8.240 nan 0.000 0.447 1257 T N 5.292 119.819 114.554 -0.046 0.000 2.890 1257 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 1257 T C -2.470 172.194 174.700 -0.060 0.000 0.993 1257 T CA -1.144 60.916 62.100 -0.066 0.000 0.979 1257 T CB 1.385 70.207 68.868 -0.077 0.000 0.967 1257 T HN 0.276 nan 8.240 nan 0.000 0.441 1258 P HA 0.246 nan 4.420 nan 0.000 0.274 1258 P C -0.013 177.255 177.300 -0.053 0.000 1.231 1258 P CA -0.681 62.388 63.100 -0.052 0.000 0.790 1258 P CB 0.654 32.324 31.700 -0.050 0.000 0.951 1259 E N 0.826 121.001 120.200 -0.040 0.000 2.392 1259 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 1259 E C 0.789 177.370 176.600 -0.032 0.000 1.024 1259 E CA 0.674 57.052 56.400 -0.036 0.000 0.903 1259 E CB -0.175 29.509 29.700 -0.027 0.000 0.963 1259 E HN 0.750 nan 8.360 nan 0.000 0.432 1260 G N 3.197 111.977 108.800 -0.032 0.000 2.157 1260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 1260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 1260 G C 0.318 175.197 174.900 -0.035 0.000 0.982 1260 G CA 0.255 45.342 45.100 -0.022 0.000 0.650 1260 G HN 0.595 nan 8.290 nan 0.000 0.527 1261 T N 0.897 115.410 114.554 -0.068 0.000 2.888 1261 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 1261 T C 0.108 174.735 174.700 -0.122 0.000 1.001 1261 T CA 0.624 62.652 62.100 -0.120 0.000 1.147 1261 T CB 1.442 70.217 68.868 -0.155 0.000 0.931 1261 T HN 0.394 nan 8.240 nan 0.000 0.541 1262 E N 2.611 122.722 120.200 -0.148 0.000 2.165 1262 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 1262 E C -0.647 175.809 176.600 -0.238 0.000 0.889 1262 E CA -0.545 55.796 56.400 -0.098 0.000 0.756 1262 E CB 0.851 30.589 29.700 0.062 0.000 1.131 1262 E HN 0.561 nan 8.360 nan 0.000 0.411 1263 E N 4.552 124.608 120.200 -0.239 0.000 2.081 1263 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 1263 E C -0.202 176.394 176.600 -0.007 0.000 1.180 1263 E CA -0.295 55.881 56.400 -0.373 0.000 0.926 1263 E CB 0.364 29.559 29.700 -0.841 0.000 1.035 1263 E HN 0.359 nan 8.360 nan 0.000 0.418 1264 W N 0.000 121.374 121.300 0.124 0.000 2.388 1264 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1264 W CA 0.000 57.456 57.345 0.185 0.000 1.226 1264 W CB 0.000 29.579 29.460 0.199 0.000 1.126 1264 W HN 0.000 nan 8.180 nan 0.000 0.535