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 1gml_1_D DATA FIRST_RESID 212 DATA SEQUENCE SCVLRGVMIN KDVTHPRMRR YIKNPRIVLL DSSLEYKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXLQME EEYIHQLCED IIQLKPDVVI TEKGISDLAQ HYLMRANVTA DATA SEQUENCE IRRVRKTDNN RIARACGARI VSRPEELRED DVGTGAGLLE IKKIGDEYFT DATA SEQUENCE FITDcKDPKA cTILLRG 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 212 S HA 0.000 nan 4.470 nan 0.000 0.327 212 S C 0.000 174.597 174.600 -0.005 0.000 1.055 212 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 212 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 213 C N 3.388 122.685 119.300 -0.005 0.000 3.093 213 C HA 0.837 5.298 4.460 0.000 0.000 0.515 213 C C 0.265 175.252 174.990 -0.005 0.000 1.253 213 C CA -0.777 58.237 59.018 -0.006 0.000 1.476 213 C CB -1.740 25.997 27.740 -0.005 0.000 1.873 213 C HN 0.397 nan 8.230 nan 0.000 0.632 214 V N 1.122 121.032 119.914 -0.005 0.000 3.167 214 V HA 0.770 4.890 4.120 0.000 0.000 0.293 214 V C -1.951 174.141 176.094 -0.003 0.000 1.379 214 V CA -0.488 61.810 62.300 -0.003 0.000 1.019 214 V CB 2.322 34.145 31.823 0.001 0.000 1.115 214 V HN 0.463 nan 8.190 nan 0.000 0.442 215 L N 5.054 126.278 121.223 0.001 0.000 2.436 215 L HA 0.784 5.124 4.340 0.000 0.000 0.268 215 L C -0.709 176.174 176.870 0.021 0.000 0.974 215 L CA -0.092 54.751 54.840 0.005 0.000 0.826 215 L CB 2.005 44.059 42.059 -0.007 0.000 1.291 215 L HN 0.771 nan 8.230 nan 0.000 0.406 216 R N 3.099 123.614 120.500 0.026 0.000 2.670 216 R HA 0.950 5.290 4.340 0.000 0.000 0.289 216 R C -0.625 175.706 176.300 0.052 0.000 0.965 216 R CA -0.567 55.554 56.100 0.035 0.000 0.899 216 R CB 2.166 32.480 30.300 0.024 0.000 1.173 216 R HN 0.954 nan 8.270 nan 0.000 0.456 217 G N 0.312 109.150 108.800 0.064 0.000 2.341 217 G HA2 0.174 4.134 3.960 0.000 0.000 0.293 217 G HA3 0.174 4.134 3.960 0.000 0.000 0.293 217 G C -1.875 173.074 174.900 0.082 0.000 1.298 217 G CA -0.842 44.306 45.100 0.081 0.000 0.868 217 G HN 0.346 nan 8.290 nan 0.000 0.540 218 V N 1.040 120.999 119.914 0.074 0.000 2.483 218 V HA 0.765 4.885 4.120 0.000 0.000 0.295 218 V C 0.288 176.373 176.094 -0.016 0.000 1.035 218 V CA -0.491 61.827 62.300 0.031 0.000 0.896 218 V CB 1.638 33.468 31.823 0.011 0.000 0.986 218 V HN 0.837 nan 8.190 nan 0.000 0.447 219 M N 7.175 126.722 119.600 -0.088 0.000 2.190 219 M HA 0.686 5.166 4.480 0.000 0.000 0.312 219 M C -1.254 174.951 176.300 -0.158 0.000 0.990 219 M CA -0.552 54.562 55.300 -0.309 0.000 0.927 219 M CB 1.339 33.711 32.600 -0.381 0.000 1.571 219 M HN 0.791 nan 8.290 nan 0.000 0.427 220 I N 1.325 121.804 120.570 -0.153 0.000 2.785 220 I HA 0.486 4.656 4.170 0.000 0.000 0.302 220 I C -0.931 175.141 176.117 -0.075 0.000 1.069 220 I CA -0.802 60.463 61.300 -0.059 0.000 1.045 220 I CB 2.252 40.215 38.000 -0.061 0.000 1.236 220 I HN 0.794 nan 8.210 nan 0.000 0.429 221 N N 4.602 123.235 118.700 -0.112 0.000 2.968 221 N HA 0.191 4.932 4.740 0.000 0.000 0.271 221 N C -1.088 174.256 175.510 -0.277 0.000 1.174 221 N CA -0.235 52.589 53.050 -0.377 0.000 1.096 221 N CB 0.300 38.639 38.487 -0.247 0.000 1.403 221 N HN 0.422 nan 8.380 nan 0.000 0.522 222 K N 1.240 121.496 120.400 -0.241 0.000 2.555 222 K HA 0.293 4.614 4.320 0.000 0.000 0.279 222 K C -1.495 175.052 176.600 -0.089 0.000 0.986 222 K CA -0.664 55.542 56.287 -0.134 0.000 0.880 222 K CB 1.977 34.425 32.500 -0.087 0.000 1.474 222 K HN 0.353 nan 8.250 nan 0.000 0.433 223 D N -0.105 120.248 120.400 -0.080 0.000 2.531 223 D HA 0.396 5.036 4.640 0.000 0.000 0.244 223 D C -0.727 175.511 176.300 -0.103 0.000 1.090 223 D CA -0.569 53.361 54.000 -0.116 0.000 0.989 223 D CB 1.728 42.401 40.800 -0.211 0.000 1.433 223 D HN 0.238 nan 8.370 nan 0.000 0.492 224 V N -0.101 119.740 119.914 -0.122 0.000 2.999 224 V HA 0.246 4.366 4.120 0.000 0.000 0.307 224 V C 1.558 177.623 176.094 -0.048 0.000 1.084 224 V CA 0.590 62.850 62.300 -0.066 0.000 1.155 224 V CB 0.362 32.150 31.823 -0.057 0.000 0.975 224 V HN 0.784 nan 8.190 nan 0.000 0.490 225 T N -0.870 113.681 114.554 -0.006 0.000 2.951 225 T HA -0.087 4.263 4.350 0.000 0.000 0.268 225 T C 0.748 175.473 174.700 0.042 0.000 1.073 225 T CA 1.398 63.502 62.100 0.007 0.000 1.134 225 T CB -0.391 68.490 68.868 0.021 0.000 0.884 225 T HN 0.966 nan 8.240 nan 0.000 0.479 226 H N 1.782 120.825 119.070 -0.045 0.000 2.609 226 H HA 0.369 4.925 4.556 0.000 0.000 0.344 226 H C -2.193 173.106 175.328 -0.048 0.000 1.040 226 H CA -2.698 53.329 56.048 -0.036 0.000 1.216 226 H CB 2.490 32.242 29.762 -0.016 0.000 1.529 226 H HN -0.143 nan 8.280 nan 0.000 0.519 227 P HA -0.162 nan 4.420 nan 0.000 0.218 227 P C 1.103 178.434 177.300 0.052 0.000 1.146 227 P CA 0.891 64.075 63.100 0.139 0.000 0.813 227 P CB 0.505 32.280 31.700 0.124 0.000 0.778 228 R N -1.065 119.402 120.500 -0.055 0.000 2.307 228 R HA 0.174 4.514 4.340 0.000 0.000 0.199 228 R C 1.326 177.532 176.300 -0.156 0.000 1.000 228 R CA 0.232 56.222 56.100 -0.182 0.000 1.023 228 R CB -0.519 29.555 30.300 -0.378 0.000 0.908 228 R HN 0.381 nan 8.270 nan 0.000 0.473 229 M N 0.958 120.483 119.600 -0.126 0.000 2.243 229 M HA 0.131 4.611 4.480 0.000 0.000 0.341 229 M C 0.380 176.659 176.300 -0.034 0.000 1.130 229 M CA 0.239 55.492 55.300 -0.077 0.000 1.162 229 M CB 0.728 33.299 32.600 -0.048 0.000 1.497 229 M HN -0.248 nan 8.290 nan 0.000 0.456 230 R N 1.585 122.075 120.500 -0.016 0.000 2.489 230 R HA 0.081 4.422 4.340 0.000 0.000 0.287 230 R C 0.542 176.865 176.300 0.038 0.000 1.053 230 R CA 0.265 56.377 56.100 0.021 0.000 1.036 230 R CB 0.523 30.842 30.300 0.032 0.000 0.966 230 R HN 0.631 nan 8.270 nan 0.000 0.432 231 R N 1.684 122.230 120.500 0.076 0.000 2.362 231 R HA 0.056 4.397 4.340 0.000 0.000 0.227 231 R C -0.574 175.828 176.300 0.171 0.000 0.905 231 R CA 0.117 56.278 56.100 0.100 0.000 1.067 231 R CB 0.545 30.911 30.300 0.110 0.000 1.078 231 R HN 0.481 nan 8.270 nan 0.000 0.516 232 Y N 0.733 121.056 120.300 0.038 0.000 2.331 232 Y HA 0.449 4.999 4.550 0.000 0.000 0.326 232 Y C -1.351 174.565 175.900 0.027 0.000 1.020 232 Y CA -0.999 57.125 58.100 0.040 0.000 1.136 232 Y CB 1.022 39.504 38.460 0.037 0.000 1.157 232 Y HN -0.162 nan 8.280 nan 0.000 0.444 233 I N 6.512 126.977 120.570 -0.175 0.000 2.512 233 I HA 0.333 4.504 4.170 0.000 0.000 0.287 233 I C -0.948 175.075 176.117 -0.156 0.000 1.069 233 I CA -1.027 60.230 61.300 -0.071 0.000 1.056 233 I CB 2.149 40.127 38.000 -0.036 0.000 1.229 233 I HN 0.466 nan 8.210 nan 0.000 0.429 234 K N 6.069 126.440 120.400 -0.049 0.000 2.174 234 K HA 0.281 4.602 4.320 0.000 0.000 0.275 234 K C 0.200 176.786 176.600 -0.024 0.000 1.015 234 K CA -0.216 56.047 56.287 -0.041 0.000 0.933 234 K CB 0.570 33.099 32.500 0.049 0.000 1.025 234 K HN 0.624 nan 8.250 nan 0.000 0.463 235 N N 2.764 121.446 118.700 -0.029 0.000 2.686 235 N HA -0.131 4.610 4.740 0.000 0.000 0.261 235 N C -2.459 173.040 175.510 -0.018 0.000 1.001 235 N CA 0.557 53.596 53.050 -0.017 0.000 0.764 235 N CB -1.107 37.377 38.487 -0.005 0.000 0.898 235 N HN 0.596 nan 8.380 nan 0.000 0.544 236 P HA 0.106 nan 4.420 nan 0.000 0.275 236 P C -0.173 177.117 177.300 -0.016 0.000 1.227 236 P CA 0.133 63.220 63.100 -0.022 0.000 0.781 236 P CB 0.813 32.494 31.700 -0.031 0.000 0.906 237 R N 3.081 123.573 120.500 -0.014 0.000 2.196 237 R HA 0.464 4.804 4.340 0.000 0.000 0.340 237 R C -0.006 176.286 176.300 -0.013 0.000 1.043 237 R CA -0.526 55.567 56.100 -0.013 0.000 0.883 237 R CB 0.312 30.605 30.300 -0.012 0.000 1.078 237 R HN 0.519 nan 8.270 nan 0.000 0.462 238 I N 3.563 124.126 120.570 -0.013 0.000 2.354 238 I HA 0.268 4.438 4.170 0.000 0.000 0.292 238 I C -0.282 175.828 176.117 -0.012 0.000 0.989 238 I CA -0.945 60.348 61.300 -0.012 0.000 1.188 238 I CB 1.871 39.865 38.000 -0.011 0.000 1.342 238 I HN 0.190 nan 8.210 nan 0.000 0.457 239 V N 7.374 127.280 119.914 -0.013 0.000 2.417 239 V HA 0.380 4.500 4.120 0.000 0.000 0.291 239 V C -0.342 175.744 176.094 -0.012 0.000 1.024 239 V CA -0.605 61.686 62.300 -0.014 0.000 0.861 239 V CB 1.895 33.708 31.823 -0.017 0.000 0.985 239 V HN 0.348 nan 8.190 nan 0.000 0.436 240 L N 6.582 127.799 121.223 -0.011 0.000 2.313 240 L HA 0.648 4.988 4.340 0.000 0.000 0.283 240 L C -0.302 176.563 176.870 -0.009 0.000 1.013 240 L CA -0.002 54.833 54.840 -0.009 0.000 0.816 240 L CB 1.399 43.454 42.059 -0.008 0.000 1.236 240 L HN 0.457 nan 8.230 nan 0.000 0.419 241 L N 2.470 123.688 121.223 -0.008 0.000 2.333 241 L HA 0.546 4.886 4.340 0.000 0.000 0.263 241 L C -0.303 176.565 176.870 -0.004 0.000 1.014 241 L CA -0.697 54.139 54.840 -0.006 0.000 0.820 241 L CB 2.329 44.384 42.059 -0.007 0.000 1.352 241 L HN 0.572 nan 8.230 nan 0.000 0.421 242 D N -1.582 118.817 120.400 -0.003 0.000 2.535 242 D HA 0.085 4.726 4.640 0.000 0.000 0.229 242 D C 0.074 176.375 176.300 0.001 0.000 1.238 242 D CA -0.148 53.851 54.000 -0.001 0.000 0.824 242 D CB 0.446 41.245 40.800 -0.002 0.000 1.045 242 D HN 0.377 nan 8.370 nan 0.000 0.500 243 S N -1.346 114.356 115.700 0.003 0.000 2.689 243 S HA 0.646 5.117 4.470 0.000 0.000 0.306 243 S C -0.080 174.529 174.600 0.015 0.000 1.104 243 S CA -0.811 57.394 58.200 0.009 0.000 0.973 243 S CB 1.758 64.965 63.200 0.011 0.000 1.121 243 S HN 0.027 nan 8.310 nan 0.000 0.523 244 S N -0.054 115.661 115.700 0.025 0.000 2.565 244 S HA 0.444 4.914 4.470 0.000 0.000 0.274 244 S C -0.121 174.513 174.600 0.056 0.000 1.309 244 S CA -0.816 57.407 58.200 0.037 0.000 1.043 244 S CB -0.369 62.853 63.200 0.037 0.000 0.939 244 S HN 0.642 nan 8.310 nan 0.000 0.504 245 L N 3.972 125.230 121.223 0.058 0.000 3.141 245 L HA 0.447 4.787 4.340 0.000 0.000 0.263 245 L C 0.029 176.965 176.870 0.109 0.000 1.312 245 L CA -0.060 54.820 54.840 0.067 0.000 1.012 245 L CB -0.110 41.975 42.059 0.043 0.000 1.408 245 L HN 0.672 nan 8.230 nan 0.000 0.559 246 E N -0.828 119.458 120.200 0.142 0.000 2.392 246 E HA 0.249 4.600 4.350 0.000 0.000 0.269 246 E C -1.374 175.379 176.600 0.256 0.000 0.924 246 E CA -1.096 55.407 56.400 0.173 0.000 0.784 246 E CB 2.353 32.118 29.700 0.109 0.000 1.292 246 E HN -0.049 nan 8.360 nan 0.000 0.447 247 Y N 1.597 121.991 120.300 0.156 0.000 2.721 247 Y HA 0.217 4.767 4.550 0.000 0.000 0.329 247 Y C -0.071 175.814 175.900 -0.025 0.000 1.211 247 Y CA 0.765 58.927 58.100 0.104 0.000 1.512 247 Y CB -0.350 38.135 38.460 0.042 0.000 1.249 247 Y HN 0.591 nan 8.280 nan 0.000 0.549 269 Q N -0.437 119.320 119.800 -0.071 0.000 2.165 269 Q HA 0.126 4.466 4.340 0.000 0.000 0.197 269 Q C 2.353 178.335 176.000 -0.031 0.000 0.952 269 Q CA 2.392 58.172 55.803 -0.038 0.000 0.848 269 Q CB 0.411 29.131 28.738 -0.029 0.000 0.931 269 Q HN 0.892 nan 8.270 nan 0.000 0.470 270 M N -0.163 119.404 119.600 -0.056 0.000 2.419 270 M HA 0.066 4.547 4.480 0.000 0.000 0.264 270 M C 1.832 178.105 176.300 -0.046 0.000 1.082 270 M CA 2.081 57.365 55.300 -0.027 0.000 1.119 270 M CB -1.640 30.944 32.600 -0.028 0.000 1.398 270 M HN 0.524 nan 8.290 nan 0.000 0.453 271 E N 0.779 120.841 120.200 -0.230 0.000 2.076 271 E HA 0.090 4.441 4.350 0.000 0.000 0.190 271 E C 1.932 178.542 176.600 0.016 0.000 0.979 271 E CA 1.918 58.056 56.400 -0.435 0.000 0.807 271 E CB -1.318 27.849 29.700 -0.887 0.000 0.761 271 E HN 0.941 nan 8.360 nan 0.000 0.454 272 E N 1.130 121.340 120.200 0.016 0.000 2.153 272 E HA -0.216 4.134 4.350 0.000 0.000 0.194 272 E C 1.901 178.615 176.600 0.191 0.000 0.988 272 E CA 1.348 57.817 56.400 0.115 0.000 0.811 272 E CB -0.571 29.169 29.700 0.067 0.000 0.746 272 E HN 0.785 nan 8.360 nan 0.000 0.466 273 E N -1.400 118.890 120.200 0.150 0.000 2.107 273 E HA -0.069 4.282 4.350 0.000 0.000 0.191 273 E C 2.019 178.756 176.600 0.227 0.000 0.982 273 E CA 0.930 57.426 56.400 0.159 0.000 0.809 273 E CB -0.253 29.508 29.700 0.102 0.000 0.756 273 E HN 0.717 nan 8.360 nan 0.000 0.459 274 Y N 1.714 122.101 120.300 0.145 0.000 2.097 274 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 274 Y C 2.030 178.035 175.900 0.176 0.000 1.152 274 Y CA 1.398 59.607 58.100 0.180 0.000 1.136 274 Y CB -0.132 38.510 38.460 0.303 0.000 0.975 274 Y HN -0.048 nan 8.280 nan 0.000 0.498 275 I N 0.227 120.919 120.570 0.203 0.000 2.226 275 I HA -0.318 3.852 4.170 0.000 0.000 0.245 275 I C 2.407 178.564 176.117 0.067 0.000 1.100 275 I CA 2.130 63.495 61.300 0.108 0.000 1.374 275 I CB -1.605 36.559 38.000 0.274 0.000 1.057 275 I HN 0.415 nan 8.210 nan 0.000 0.413 276 H N 1.145 120.246 119.070 0.052 0.000 2.290 276 H HA -0.263 4.293 4.556 0.000 0.000 0.298 276 H C 2.272 177.468 175.328 -0.220 0.000 1.087 276 H CA 2.494 58.443 56.048 -0.165 0.000 1.291 276 H CB -0.025 29.654 29.762 -0.137 0.000 1.369 276 H HN 0.154 nan 8.280 nan 0.000 0.492 277 Q N 0.325 120.045 119.800 -0.133 0.000 2.119 277 Q HA -0.065 4.276 4.340 0.000 0.000 0.201 277 Q C 2.468 178.320 176.000 -0.246 0.000 0.972 277 Q CA 1.468 57.162 55.803 -0.182 0.000 0.847 277 Q CB -0.498 28.203 28.738 -0.060 0.000 0.903 277 Q HN 0.633 nan 8.270 nan 0.000 0.433 278 L N -0.880 120.165 121.223 -0.297 0.000 2.042 278 L HA -0.270 4.070 4.340 0.000 0.000 0.210 278 L C 2.316 179.068 176.870 -0.195 0.000 1.076 278 L CA 1.300 55.977 54.840 -0.272 0.000 0.749 278 L CB -0.363 41.501 42.059 -0.325 0.000 0.893 278 L HN 0.382 nan 8.230 nan 0.000 0.432 279 C N -0.884 118.291 119.300 -0.208 0.000 2.457 279 C HA -0.113 4.347 4.460 0.000 0.000 0.278 279 C C 2.647 177.490 174.990 -0.245 0.000 1.309 279 C CA 0.403 59.311 59.018 -0.183 0.000 1.735 279 C CB -0.495 27.157 27.740 -0.146 0.000 1.992 279 C HN 0.490 nan 8.230 nan 0.000 0.493 280 E N 1.578 121.556 120.200 -0.369 0.000 2.118 280 E HA -0.173 4.178 4.350 0.000 0.000 0.195 280 E C 1.656 178.147 176.600 -0.182 0.000 0.992 280 E CA 1.483 57.690 56.400 -0.322 0.000 0.804 280 E CB -0.466 29.010 29.700 -0.373 0.000 0.741 280 E HN 0.522 nan 8.360 nan 0.000 0.458 281 D N -0.542 119.765 120.400 -0.156 0.000 2.178 281 D HA -0.095 4.545 4.640 0.000 0.000 0.202 281 D C 2.038 178.286 176.300 -0.086 0.000 0.974 281 D CA 0.826 54.763 54.000 -0.104 0.000 0.841 281 D CB -0.003 40.741 40.800 -0.093 0.000 0.953 281 D HN 0.311 nan 8.370 nan 0.000 0.478 282 I N 0.637 121.151 120.570 -0.092 0.000 2.277 282 I HA -0.171 4.000 4.170 0.000 0.000 0.243 282 I C 2.370 178.449 176.117 -0.064 0.000 1.094 282 I CA 0.561 61.820 61.300 -0.067 0.000 1.393 282 I CB -0.060 37.905 38.000 -0.059 0.000 1.078 282 I HN -0.103 nan 8.210 nan 0.000 0.417 283 I N 0.457 120.978 120.570 -0.081 0.000 2.423 283 I HA -0.312 3.858 4.170 0.000 0.000 0.254 283 I C 2.424 178.503 176.117 -0.063 0.000 1.151 283 I CA 1.305 62.561 61.300 -0.073 0.000 1.421 283 I CB -0.399 37.543 38.000 -0.096 0.000 1.079 283 I HN 0.318 nan 8.210 nan 0.000 0.431 284 Q N 0.378 120.137 119.800 -0.067 0.000 2.234 284 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 284 Q C 2.010 177.987 176.000 -0.039 0.000 0.980 284 Q CA 1.120 56.892 55.803 -0.052 0.000 0.869 284 Q CB -0.007 28.700 28.738 -0.052 0.000 0.912 284 Q HN 0.560 nan 8.270 nan 0.000 0.436 285 L N 0.125 121.325 121.223 -0.038 0.000 2.591 285 L HA 0.042 4.382 4.340 0.000 0.000 0.228 285 L C -0.055 176.800 176.870 -0.026 0.000 1.133 285 L CA 0.026 54.849 54.840 -0.030 0.000 0.880 285 L CB 0.069 42.111 42.059 -0.028 0.000 1.033 285 L HN 0.084 nan 8.230 nan 0.000 0.450 286 K N 0.141 120.524 120.400 -0.029 0.000 3.451 286 K HA -0.170 4.150 4.320 0.000 0.000 0.273 286 K C -2.275 174.312 176.600 -0.021 0.000 0.944 286 K CA -0.126 56.146 56.287 -0.024 0.000 0.734 286 K CB -1.196 31.292 32.500 -0.020 0.000 1.437 286 K HN 0.277 nan 8.250 nan 0.000 0.454 287 P HA 0.128 nan 4.420 nan 0.000 0.278 287 P C -0.278 177.012 177.300 -0.018 0.000 1.258 287 P CA -0.294 62.795 63.100 -0.019 0.000 0.811 287 P CB 0.981 32.668 31.700 -0.021 0.000 1.063 288 D N -0.612 119.779 120.400 -0.015 0.000 2.324 288 D HA 0.104 4.744 4.640 0.000 0.000 0.212 288 D C 0.151 176.442 176.300 -0.014 0.000 0.984 288 D CA 0.955 54.947 54.000 -0.014 0.000 0.885 288 D CB 0.683 41.476 40.800 -0.012 0.000 0.996 288 D HN 0.089 nan 8.370 nan 0.000 0.505 289 V N 1.358 121.263 119.914 -0.014 0.000 2.709 289 V HA 0.346 4.466 4.120 0.000 0.000 0.308 289 V C -0.360 175.726 176.094 -0.013 0.000 1.062 289 V CA -0.793 61.499 62.300 -0.013 0.000 0.901 289 V CB 2.929 34.744 31.823 -0.012 0.000 1.003 289 V HN -0.274 nan 8.190 nan 0.000 0.425 290 V N 5.893 125.800 119.914 -0.011 0.000 2.407 290 V HA 0.557 4.677 4.120 0.000 0.000 0.291 290 V C -0.475 175.614 176.094 -0.008 0.000 1.018 290 V CA -0.295 61.999 62.300 -0.011 0.000 0.842 290 V CB 1.708 33.525 31.823 -0.010 0.000 0.996 290 V HN 0.701 nan 8.190 nan 0.000 0.426 291 I N 3.889 124.454 120.570 -0.009 0.000 2.406 291 I HA 0.570 4.741 4.170 0.000 0.000 0.290 291 I C -0.041 176.071 176.117 -0.007 0.000 0.999 291 I CA -0.164 61.131 61.300 -0.009 0.000 1.124 291 I CB 2.282 40.276 38.000 -0.011 0.000 1.289 291 I HN 0.595 nan 8.210 nan 0.000 0.441 292 T N 3.031 117.581 114.554 -0.006 0.000 2.907 292 T HA 0.305 4.655 4.350 0.000 0.000 0.292 292 T C 0.586 175.283 174.700 -0.005 0.000 1.043 292 T CA -0.405 61.693 62.100 -0.004 0.000 1.003 292 T CB 1.679 70.547 68.868 0.001 0.000 1.084 292 T HN 0.690 nan 8.240 nan 0.000 0.483 293 E N 0.904 121.102 120.200 -0.004 0.000 2.358 293 E HA 0.054 4.405 4.350 0.000 0.000 0.195 293 E C 0.797 177.396 176.600 -0.002 0.000 1.010 293 E CA 0.547 56.944 56.400 -0.005 0.000 0.856 293 E CB 0.307 30.004 29.700 -0.004 0.000 0.795 293 E HN 0.287 nan 8.360 nan 0.000 0.504 294 K N -0.083 120.317 120.400 0.001 0.000 2.651 294 K HA 0.376 4.696 4.320 0.000 0.000 0.283 294 K C 0.555 177.160 176.600 0.007 0.000 1.018 294 K CA -0.454 55.836 56.287 0.005 0.000 1.127 294 K CB -0.160 32.346 32.500 0.009 0.000 1.501 294 K HN 0.005 nan 8.250 nan 0.000 0.608 295 G N 0.115 108.923 108.800 0.014 0.000 2.502 295 G HA2 0.629 4.589 3.960 0.000 0.000 0.305 295 G HA3 0.629 4.589 3.960 0.000 0.000 0.305 295 G C -0.627 174.289 174.900 0.027 0.000 1.190 295 G CA -0.628 44.482 45.100 0.017 0.000 0.933 295 G HN 0.321 nan 8.290 nan 0.000 0.503 296 I N 1.033 121.620 120.570 0.029 0.000 2.500 296 I HA 0.197 4.368 4.170 0.000 0.000 0.286 296 I C 0.438 176.581 176.117 0.044 0.000 1.063 296 I CA -0.678 60.646 61.300 0.040 0.000 1.062 296 I CB 2.114 40.133 38.000 0.033 0.000 1.223 296 I HN 0.599 nan 8.210 nan 0.000 0.435 297 S N 2.897 118.634 115.700 0.062 0.000 2.584 297 S HA 0.109 4.579 4.470 0.000 0.000 0.270 297 S C 0.733 175.360 174.600 0.046 0.000 1.346 297 S CA -0.454 57.782 58.200 0.059 0.000 1.018 297 S CB 1.049 64.302 63.200 0.087 0.000 0.899 297 S HN 0.570 nan 8.310 nan 0.000 0.542 298 D N 0.359 120.773 120.400 0.024 0.000 2.221 298 D HA -0.094 4.547 4.640 0.000 0.000 0.204 298 D C 1.597 177.909 176.300 0.019 0.000 0.982 298 D CA 0.812 54.817 54.000 0.008 0.000 0.857 298 D CB -0.284 40.502 40.800 -0.023 0.000 0.934 298 D HN 0.473 nan 8.370 nan 0.000 0.475 299 L N 0.743 121.973 121.223 0.012 0.000 2.095 299 L HA 0.056 4.396 4.340 0.000 0.000 0.204 299 L C 2.161 179.036 176.870 0.010 0.000 1.080 299 L CA 1.394 56.213 54.840 -0.036 0.000 0.759 299 L CB -0.672 41.379 42.059 -0.013 0.000 0.914 299 L HN -0.060 nan 8.230 nan 0.000 0.439 300 A N -1.112 121.770 122.820 0.104 0.000 1.902 300 A HA -0.247 4.074 4.320 0.000 0.000 0.217 300 A C 2.202 179.859 177.584 0.123 0.000 1.181 300 A CA 1.744 53.876 52.037 0.158 0.000 0.623 300 A CB -0.582 18.488 19.000 0.117 0.000 0.818 300 A HN 0.627 nan 8.150 nan 0.000 0.443 301 Q N -1.644 118.212 119.800 0.094 0.000 2.096 301 Q HA -0.259 4.082 4.340 0.000 0.000 0.204 301 Q C 2.065 178.132 176.000 0.112 0.000 0.982 301 Q CA 1.884 57.747 55.803 0.100 0.000 0.850 301 Q CB -0.292 28.510 28.738 0.106 0.000 0.901 301 Q HN 0.923 nan 8.270 nan 0.000 0.422 302 H N -0.578 118.497 119.070 0.008 0.000 2.326 302 H HA -0.163 4.394 4.556 0.000 0.000 0.301 302 H C 1.430 176.751 175.328 -0.011 0.000 1.081 302 H CA 1.774 57.800 56.048 -0.036 0.000 1.334 302 H CB -0.102 29.557 29.762 -0.171 0.000 1.385 302 H HN 0.225 nan 8.280 nan 0.000 0.504 303 Y N 0.226 120.521 120.300 -0.008 0.000 2.181 303 Y HA -0.148 4.402 4.550 0.001 0.000 0.288 303 Y C 2.627 178.464 175.900 -0.104 0.000 1.146 303 Y CA 1.226 59.288 58.100 -0.063 0.000 1.164 303 Y CB -0.708 37.752 38.460 0.002 0.000 0.982 303 Y HN 0.189 nan 8.280 nan 0.000 0.515 304 L N -1.100 120.181 121.223 0.096 0.000 2.083 304 L HA -0.259 4.081 4.340 0.000 0.000 0.209 304 L C 2.629 179.479 176.870 -0.033 0.000 1.083 304 L CA 1.145 55.998 54.840 0.022 0.000 0.752 304 L CB -0.520 41.554 42.059 0.024 0.000 0.899 304 L HN 0.275 nan 8.230 nan 0.000 0.433 305 M N 0.108 119.664 119.600 -0.074 0.000 2.117 305 M HA -0.215 4.265 4.480 0.000 0.000 0.262 305 M C 2.390 178.596 176.300 -0.157 0.000 1.065 305 M CA 1.858 57.073 55.300 -0.141 0.000 1.114 305 M CB -0.589 31.894 32.600 -0.196 0.000 1.361 305 M HN 0.177 nan 8.290 nan 0.000 0.408 306 R N -0.393 119.990 120.500 -0.195 0.000 2.120 306 R HA -0.053 4.288 4.340 0.000 0.000 0.234 306 R C 1.703 177.966 176.300 -0.062 0.000 1.123 306 R CA 1.301 57.319 56.100 -0.137 0.000 0.975 306 R CB -0.354 29.878 30.300 -0.113 0.000 0.866 306 R HN 0.463 nan 8.270 nan 0.000 0.446 307 A N 0.975 123.768 122.820 -0.046 0.000 2.302 307 A HA 0.016 4.336 4.320 0.000 0.000 0.219 307 A C 0.348 177.910 177.584 -0.036 0.000 1.243 307 A CA -0.080 51.936 52.037 -0.034 0.000 0.856 307 A CB -0.209 18.772 19.000 -0.031 0.000 0.893 307 A HN 0.443 nan 8.150 nan 0.000 0.491 308 N N -1.281 117.391 118.700 -0.047 0.000 2.735 308 N HA -0.145 4.595 4.740 0.000 0.000 0.248 308 N C -0.828 174.661 175.510 -0.035 0.000 1.083 308 N CA 0.991 54.016 53.050 -0.043 0.000 0.703 308 N CB -1.715 36.754 38.487 -0.030 0.000 1.005 308 N HN 0.202 nan 8.380 nan 0.000 0.550 309 V N 0.771 120.662 119.914 -0.037 0.000 2.398 309 V HA 0.380 4.500 4.120 0.000 0.000 0.286 309 V C 0.827 176.905 176.094 -0.026 0.000 1.026 309 V CA -0.560 61.724 62.300 -0.027 0.000 0.868 309 V CB 1.721 33.531 31.823 -0.022 0.000 0.982 309 V HN 0.219 nan 8.190 nan 0.000 0.443 310 T N 4.821 119.363 114.554 -0.020 0.000 2.832 310 T HA 0.582 4.932 4.350 0.000 0.000 0.296 310 T C 0.193 174.887 174.700 -0.010 0.000 0.968 310 T CA 0.032 62.122 62.100 -0.016 0.000 1.107 310 T CB 1.052 69.913 68.868 -0.012 0.000 0.916 310 T HN 0.944 nan 8.240 nan 0.000 0.517 311 A N 3.901 126.719 122.820 -0.003 0.000 2.365 311 A HA 0.842 5.162 4.320 0.000 0.000 0.318 311 A C -0.719 176.863 177.584 -0.003 0.000 1.091 311 A CA -0.755 51.283 52.037 0.001 0.000 0.763 311 A CB 0.883 19.891 19.000 0.014 0.000 1.248 311 A HN 0.832 nan 8.150 nan 0.000 0.442 312 I N 2.250 122.816 120.570 -0.007 0.000 2.499 312 I HA 0.466 4.636 4.170 0.000 0.000 0.288 312 I C 0.110 176.220 176.117 -0.011 0.000 1.048 312 I CA -0.626 60.666 61.300 -0.014 0.000 1.062 312 I CB 2.117 40.105 38.000 -0.020 0.000 1.238 312 I HN 0.953 nan 8.210 nan 0.000 0.426 313 R N 5.023 125.515 120.500 -0.013 0.000 2.902 313 R HA 0.665 5.005 4.340 0.000 0.000 0.258 313 R C -0.372 175.920 176.300 -0.014 0.000 1.071 313 R CA -0.762 55.333 56.100 -0.009 0.000 1.024 313 R CB 1.030 31.328 30.300 -0.003 0.000 1.184 313 R HN 0.444 nan 8.270 nan 0.000 0.492 314 R N -0.441 120.053 120.500 -0.010 0.000 3.333 314 R HA -0.104 4.236 4.340 0.000 0.000 0.256 314 R C -0.803 175.487 176.300 -0.016 0.000 1.010 314 R CA 0.448 56.541 56.100 -0.012 0.000 0.680 314 R CB -2.475 27.817 30.300 -0.013 0.000 1.102 314 R HN 0.515 nan 8.270 nan 0.000 0.440 315 V N 1.675 121.579 119.914 -0.016 0.000 2.583 315 V HA 0.177 4.298 4.120 0.000 0.000 0.287 315 V C 1.543 177.629 176.094 -0.014 0.000 1.051 315 V CA -0.356 61.932 62.300 -0.018 0.000 1.010 315 V CB 1.220 33.032 31.823 -0.018 0.000 0.988 315 V HN 0.216 nan 8.190 nan 0.000 0.478 316 R N 2.899 123.390 120.500 -0.014 0.000 2.679 316 R HA 0.039 4.380 4.340 0.000 0.000 0.268 316 R C 1.453 177.748 176.300 -0.008 0.000 1.044 316 R CA -0.184 55.910 56.100 -0.010 0.000 1.105 316 R CB 0.543 30.838 30.300 -0.009 0.000 0.989 316 R HN 0.660 nan 8.270 nan 0.000 0.447 317 K N 1.245 121.641 120.400 -0.006 0.000 2.063 317 K HA -0.198 4.122 4.320 0.000 0.000 0.208 317 K C 1.733 178.331 176.600 -0.004 0.000 1.048 317 K CA 2.246 58.531 56.287 -0.005 0.000 0.928 317 K CB -0.098 32.400 32.500 -0.004 0.000 0.713 317 K HN 0.795 nan 8.250 nan 0.000 0.442 318 T N -0.861 113.691 114.554 -0.004 0.000 2.788 318 T HA -0.132 4.218 4.350 0.000 0.000 0.268 318 T C 1.436 176.134 174.700 -0.004 0.000 1.044 318 T CA 1.461 63.559 62.100 -0.003 0.000 1.139 318 T CB -0.341 68.526 68.868 -0.001 0.000 0.867 318 T HN 0.181 nan 8.240 nan 0.000 0.454 319 D N 1.245 121.641 120.400 -0.006 0.000 2.123 319 D HA -0.030 4.610 4.640 0.000 0.000 0.200 319 D C 2.216 178.511 176.300 -0.009 0.000 0.976 319 D CA 0.751 54.746 54.000 -0.009 0.000 0.831 319 D CB -0.566 40.226 40.800 -0.014 0.000 0.974 319 D HN 0.281 nan 8.370 nan 0.000 0.469 320 N N 0.998 119.693 118.700 -0.008 0.000 2.104 320 N HA -0.116 4.625 4.740 0.000 0.000 0.190 320 N C 1.373 176.880 175.510 -0.005 0.000 1.024 320 N CA 0.869 53.914 53.050 -0.008 0.000 0.853 320 N CB -0.202 38.281 38.487 -0.007 0.000 1.008 320 N HN 0.117 nan 8.380 nan 0.000 0.424 321 N N 0.318 119.015 118.700 -0.004 0.000 2.244 321 N HA -0.051 4.689 4.740 0.000 0.000 0.183 321 N C 1.602 177.111 175.510 -0.002 0.000 1.016 321 N CA 0.588 53.636 53.050 -0.003 0.000 0.866 321 N CB -0.044 38.442 38.487 -0.002 0.000 0.980 321 N HN 0.348 nan 8.380 nan 0.000 0.430 322 R N 0.640 121.139 120.500 -0.002 0.000 2.092 322 R HA 0.054 4.394 4.340 0.000 0.000 0.231 322 R C 2.236 178.537 176.300 0.001 0.000 1.119 322 R CA 0.776 56.876 56.100 0.000 0.000 0.970 322 R CB -0.157 30.143 30.300 -0.000 0.000 0.864 322 R HN 0.222 nan 8.270 nan 0.000 0.440 323 I N 0.359 120.928 120.570 -0.002 0.000 2.315 323 I HA -0.219 3.952 4.170 0.000 0.000 0.248 323 I C 2.544 178.660 176.117 -0.001 0.000 1.117 323 I CA 0.988 62.287 61.300 -0.002 0.000 1.404 323 I CB -0.350 37.647 38.000 -0.005 0.000 1.071 323 I HN 0.185 nan 8.210 nan 0.000 0.419 324 A N 1.082 123.901 122.820 -0.002 0.000 1.902 324 A HA -0.263 4.057 4.320 0.000 0.000 0.217 324 A C 2.367 179.950 177.584 -0.001 0.000 1.181 324 A CA 2.038 54.074 52.037 -0.002 0.000 0.623 324 A CB -0.593 18.405 19.000 -0.003 0.000 0.818 324 A HN 0.348 nan 8.150 nan 0.000 0.443 325 R N -0.069 120.431 120.500 0.001 0.000 2.073 325 R HA -0.062 4.278 4.340 0.000 0.000 0.234 325 R C 2.222 178.524 176.300 0.003 0.000 1.134 325 R CA 1.930 58.032 56.100 0.002 0.000 0.952 325 R CB -0.671 29.630 30.300 0.003 0.000 0.850 325 R HN 0.371 nan 8.270 nan 0.000 0.433 326 A N 0.151 122.974 122.820 0.005 0.000 1.908 326 A HA -0.213 4.107 4.320 0.000 0.000 0.218 326 A C 2.419 180.006 177.584 0.005 0.000 1.181 326 A CA 1.701 53.743 52.037 0.007 0.000 0.627 326 A CB -0.912 18.095 19.000 0.011 0.000 0.818 326 A HN 0.776 nan 8.150 nan 0.000 0.445 327 C N -3.655 115.646 119.300 0.002 0.000 3.183 327 C HA 0.596 5.056 4.460 0.000 0.000 0.285 327 C C 1.720 176.709 174.990 -0.002 0.000 1.313 327 C CA 0.199 59.217 59.018 -0.000 0.000 1.711 327 C CB -0.428 27.311 27.740 -0.002 0.000 2.135 327 C HN 1.770 nan 8.230 nan 0.000 0.651 328 G N 1.130 109.929 108.800 -0.001 0.000 2.143 328 G HA2 0.107 4.068 3.960 0.000 0.000 0.248 328 G HA3 0.107 4.068 3.960 0.000 0.000 0.248 328 G C 0.289 175.187 174.900 -0.004 0.000 0.991 328 G CA 0.442 45.540 45.100 -0.002 0.000 0.689 328 G HN 1.503 nan 8.290 nan 0.000 0.522 329 A N -0.579 122.238 122.820 -0.004 0.000 2.287 329 A HA 0.825 5.145 4.320 0.000 0.000 0.273 329 A C 0.629 178.209 177.584 -0.005 0.000 1.091 329 A CA 0.359 52.393 52.037 -0.006 0.000 0.817 329 A CB 0.561 19.557 19.000 -0.007 0.000 1.069 329 A HN 0.890 nan 8.150 nan 0.000 0.492 330 R N 1.055 121.551 120.500 -0.006 0.000 2.437 330 R HA 0.535 4.876 4.340 0.000 0.000 0.310 330 R C -1.267 175.029 176.300 -0.006 0.000 0.955 330 R CA -0.518 55.578 56.100 -0.006 0.000 0.851 330 R CB 0.649 30.946 30.300 -0.006 0.000 1.161 330 R HN 0.676 nan 8.270 nan 0.000 0.446 331 I N 4.971 125.538 120.570 -0.005 0.000 2.587 331 I HA 0.061 4.232 4.170 0.000 0.000 0.284 331 I C -0.239 175.875 176.117 -0.006 0.000 1.134 331 I CA -0.012 61.284 61.300 -0.006 0.000 1.410 331 I CB 0.997 38.994 38.000 -0.005 0.000 1.392 331 I HN 0.293 nan 8.210 nan 0.000 0.545 332 V N 6.037 125.947 119.914 -0.007 0.000 2.667 332 V HA 0.268 4.388 4.120 0.000 0.000 0.308 332 V C 0.521 176.612 176.094 -0.006 0.000 1.048 332 V CA -0.221 62.075 62.300 -0.007 0.000 0.928 332 V CB 1.931 33.748 31.823 -0.010 0.000 1.004 332 V HN 0.858 nan 8.190 nan 0.000 0.444 333 S N 2.282 117.980 115.700 -0.004 0.000 2.370 333 S HA 0.185 4.655 4.470 0.000 0.000 0.214 333 S C 0.789 175.388 174.600 -0.000 0.000 1.033 333 S CA 0.370 58.570 58.200 -0.001 0.000 0.941 333 S CB 0.037 63.237 63.200 0.001 0.000 0.886 333 S HN 0.641 nan 8.310 nan 0.000 0.521 334 R N 1.800 122.299 120.500 -0.001 0.000 2.196 334 R HA 0.255 4.595 4.340 0.000 0.000 0.340 334 R C -2.224 174.068 176.300 -0.014 0.000 1.043 334 R CA -1.864 54.234 56.100 -0.002 0.000 0.883 334 R CB 0.696 30.998 30.300 0.004 0.000 1.078 334 R HN 0.162 nan 8.270 nan 0.000 0.462 335 P HA -0.260 nan 4.420 nan 0.000 0.217 335 P C 0.859 178.136 177.300 -0.038 0.000 1.151 335 P CA 1.241 64.318 63.100 -0.038 0.000 0.849 335 P CB 0.264 31.929 31.700 -0.058 0.000 0.787 336 E N 0.086 120.265 120.200 -0.036 0.000 2.472 336 E HA -0.175 4.175 4.350 0.000 0.000 0.200 336 E C 1.182 177.770 176.600 -0.020 0.000 1.046 336 E CA 1.038 57.420 56.400 -0.031 0.000 0.871 336 E CB -0.882 28.803 29.700 -0.024 0.000 0.806 336 E HN 0.416 nan 8.360 nan 0.000 0.533 337 E N 0.380 120.570 120.200 -0.016 0.000 2.474 337 E HA 0.196 4.546 4.350 0.000 0.000 0.195 337 E C 0.119 176.710 176.600 -0.014 0.000 1.039 337 E CA -0.331 56.062 56.400 -0.012 0.000 0.881 337 E CB 0.268 29.963 29.700 -0.008 0.000 0.970 337 E HN 0.194 nan 8.360 nan 0.000 0.486 338 L N 2.009 123.221 121.223 -0.019 0.000 2.514 338 L HA 0.037 4.377 4.340 0.000 0.000 0.280 338 L C 0.515 177.375 176.870 -0.017 0.000 1.223 338 L CA 0.508 55.336 54.840 -0.019 0.000 0.864 338 L CB 0.246 42.290 42.059 -0.025 0.000 1.118 338 L HN -0.040 nan 8.230 nan 0.000 0.494 339 R N 1.430 121.921 120.500 -0.015 0.000 2.795 339 R HA 0.153 4.493 4.340 0.000 0.000 0.275 339 R C 0.450 176.742 176.300 -0.013 0.000 0.981 339 R CA -0.833 55.259 56.100 -0.013 0.000 0.917 339 R CB 1.478 31.771 30.300 -0.010 0.000 1.202 339 R HN 0.516 nan 8.270 nan 0.000 0.469 340 E N 1.246 121.439 120.200 -0.012 0.000 2.160 340 E HA -0.193 4.157 4.350 0.000 0.000 0.195 340 E C 0.150 176.744 176.600 -0.010 0.000 0.991 340 E CA 2.059 58.452 56.400 -0.012 0.000 0.810 340 E CB 0.019 29.713 29.700 -0.011 0.000 0.742 340 E HN 0.594 nan 8.360 nan 0.000 0.466 341 D N 0.354 120.749 120.400 -0.009 0.000 2.263 341 D HA -0.135 4.505 4.640 0.000 0.000 0.208 341 D C 0.961 177.257 176.300 -0.008 0.000 0.971 341 D CA 1.290 55.286 54.000 -0.007 0.000 0.867 341 D CB -0.094 40.702 40.800 -0.006 0.000 0.929 341 D HN 0.316 nan 8.370 nan 0.000 0.492 342 D N 0.115 120.510 120.400 -0.009 0.000 2.323 342 D HA -0.016 4.624 4.640 0.000 0.000 0.209 342 D C 0.365 176.659 176.300 -0.010 0.000 0.973 342 D CA 0.205 54.199 54.000 -0.009 0.000 0.874 342 D CB 0.212 41.006 40.800 -0.010 0.000 0.930 342 D HN 0.090 nan 8.370 nan 0.000 0.521 343 V N 1.319 121.227 119.914 -0.010 0.000 2.572 343 V HA 0.300 4.420 4.120 0.000 0.000 0.291 343 V C 1.110 177.199 176.094 -0.009 0.000 1.039 343 V CA -0.313 61.980 62.300 -0.011 0.000 1.055 343 V CB 1.144 32.960 31.823 -0.012 0.000 0.969 343 V HN 0.043 nan 8.190 nan 0.000 0.482 344 G N 2.646 111.441 108.800 -0.009 0.000 2.333 344 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 344 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 344 G C 0.598 175.493 174.900 -0.008 0.000 1.150 344 G CA 0.324 45.419 45.100 -0.007 0.000 0.895 344 G HN 0.894 nan 8.290 nan 0.000 0.444 345 T N -0.846 113.704 114.554 -0.007 0.000 3.111 345 T HA 0.192 4.542 4.350 0.000 0.000 0.284 345 T C 1.741 176.437 174.700 -0.006 0.000 0.983 345 T CA 0.645 62.741 62.100 -0.007 0.000 0.900 345 T CB 0.846 69.710 68.868 -0.006 0.000 1.132 345 T HN 0.494 nan 8.240 nan 0.000 0.531 346 G N 1.005 109.802 108.800 -0.004 0.000 2.920 346 G HA2 0.488 4.448 3.960 0.000 0.000 0.208 346 G HA3 0.488 4.448 3.960 0.000 0.000 0.208 346 G C 0.502 175.401 174.900 -0.002 0.000 1.159 346 G CA 0.141 45.239 45.100 -0.003 0.000 0.784 346 G HN 0.823 nan 8.290 nan 0.000 0.535 347 A N -0.273 122.545 122.820 -0.004 0.000 2.303 347 A HA 0.658 4.979 4.320 0.000 0.000 0.320 347 A C 1.246 178.822 177.584 -0.013 0.000 1.192 347 A CA 0.124 52.158 52.037 -0.005 0.000 0.821 347 A CB 1.580 20.578 19.000 -0.003 0.000 1.188 347 A HN 0.236 nan 8.150 nan 0.000 0.492 348 G N 1.157 109.948 108.800 -0.015 0.000 2.623 348 G HA2 0.312 4.272 3.960 0.000 0.000 0.214 348 G HA3 0.312 4.272 3.960 0.000 0.000 0.214 348 G C 0.347 175.218 174.900 -0.050 0.000 1.138 348 G CA 0.373 45.459 45.100 -0.023 0.000 0.794 348 G HN 0.537 nan 8.290 nan 0.000 0.535 349 L N 0.893 122.080 121.223 -0.061 0.000 2.431 349 L HA 0.531 4.871 4.340 0.000 0.000 0.266 349 L C -1.741 175.068 176.870 -0.101 0.000 0.978 349 L CA -0.821 53.944 54.840 -0.124 0.000 0.822 349 L CB 2.528 44.506 42.059 -0.135 0.000 1.310 349 L HN -0.055 nan 8.230 nan 0.000 0.409 350 L N 4.884 126.010 121.223 -0.162 0.000 2.372 350 L HA 0.551 4.891 4.340 0.000 0.000 0.273 350 L C -1.185 175.592 176.870 -0.155 0.000 0.989 350 L CA -0.066 54.721 54.840 -0.088 0.000 0.841 350 L CB 1.705 43.728 42.059 -0.060 0.000 1.225 350 L HN 0.835 nan 8.230 nan 0.000 0.414 351 E N 5.868 126.055 120.200 -0.021 0.000 2.260 351 E HA 0.481 4.831 4.350 0.000 0.000 0.266 351 E C -1.663 175.083 176.600 0.244 0.000 0.887 351 E CA -0.627 55.802 56.400 0.048 0.000 0.777 351 E CB 1.972 31.685 29.700 0.021 0.000 1.205 351 E HN 0.706 nan 8.360 nan 0.000 0.414 352 I N 5.428 126.142 120.570 0.239 0.000 2.355 352 I HA 0.352 4.523 4.170 0.000 0.000 0.288 352 I C -0.327 176.016 176.117 0.376 0.000 0.999 352 I CA -0.548 60.927 61.300 0.292 0.000 1.163 352 I CB 1.173 39.273 38.000 0.168 0.000 1.316 352 I HN 0.464 nan 8.210 nan 0.000 0.454 353 K N 5.261 125.936 120.400 0.457 0.000 2.482 353 K HA 0.557 4.877 4.320 0.000 0.000 0.257 353 K C -1.228 175.536 176.600 0.275 0.000 0.969 353 K CA -1.182 55.334 56.287 0.382 0.000 0.842 353 K CB 2.305 34.961 32.500 0.259 0.000 1.359 353 K HN 0.238 nan 8.250 nan 0.000 0.441 354 K N 2.164 122.540 120.400 -0.042 0.000 2.276 354 K HA 0.308 4.628 4.320 0.000 0.000 0.283 354 K C -0.999 175.592 176.600 -0.016 0.000 1.044 354 K CA -0.422 55.675 56.287 -0.318 0.000 0.944 354 K CB 0.515 32.649 32.500 -0.610 0.000 1.012 354 K HN 0.554 nan 8.250 nan 0.000 0.472 355 I N 4.629 125.268 120.570 0.114 0.000 2.476 355 I HA 0.241 4.411 4.170 0.000 0.000 0.281 355 I C 0.588 176.773 176.117 0.115 0.000 1.040 355 I CA -0.366 60.997 61.300 0.105 0.000 1.094 355 I CB 1.400 39.431 38.000 0.052 0.000 1.219 355 I HN 1.043 nan 8.210 nan 0.000 0.450 356 G N 5.542 114.365 108.800 0.038 0.000 2.514 356 G HA2 -0.289 3.672 3.960 0.000 0.000 0.265 356 G HA3 -0.289 3.672 3.960 0.000 0.000 0.265 356 G C 0.292 175.203 174.900 0.018 0.000 1.150 356 G CA 0.461 45.583 45.100 0.037 0.000 0.959 356 G HN 0.541 nan 8.290 nan 0.000 0.556 357 D N 2.014 122.437 120.400 0.038 0.000 2.323 357 D HA 0.209 4.849 4.640 0.000 0.000 0.209 357 D C 1.082 177.376 176.300 -0.009 0.000 0.973 357 D CA 1.142 55.149 54.000 0.012 0.000 0.874 357 D CB 0.175 40.991 40.800 0.026 0.000 0.930 357 D HN 0.486 nan 8.370 nan 0.000 0.521 358 E N -0.283 119.932 120.200 0.025 0.000 2.249 358 E HA 0.258 4.608 4.350 0.000 0.000 0.263 358 E C -0.699 175.814 176.600 -0.145 0.000 0.950 358 E CA -0.748 55.616 56.400 -0.061 0.000 0.827 358 E CB 1.037 30.647 29.700 -0.150 0.000 1.220 358 E HN 0.030 nan 8.360 nan 0.000 0.411 359 Y N 0.181 120.362 120.300 -0.198 0.000 2.320 359 Y HA 0.323 4.873 4.550 0.001 0.000 0.334 359 Y C -0.394 175.251 175.900 -0.426 0.000 1.055 359 Y CA -0.254 57.773 58.100 -0.123 0.000 1.143 359 Y CB 0.793 39.211 38.460 -0.070 0.000 1.193 359 Y HN 0.297 nan 8.280 nan 0.000 0.477 360 F N 0.788 120.841 119.950 0.172 0.000 2.520 360 F HA 0.440 4.967 4.527 0.000 0.000 0.322 360 F C 0.077 175.871 175.800 -0.009 0.000 1.103 360 F CA -0.968 57.028 58.000 -0.007 0.000 0.926 360 F CB 1.923 40.848 39.000 -0.125 0.000 1.154 360 F HN 0.211 nan 8.300 nan 0.000 0.453 361 T N 3.976 118.509 114.554 -0.035 0.000 2.749 361 T HA 0.504 4.855 4.350 0.000 0.000 0.287 361 T C -0.932 173.682 174.700 -0.143 0.000 0.970 361 T CA -0.233 61.868 62.100 0.002 0.000 0.980 361 T CB -0.009 68.848 68.868 -0.018 0.000 0.924 361 T HN 0.174 nan 8.240 nan 0.000 0.456 362 F N 2.842 122.842 119.950 0.083 0.000 2.458 362 F HA 0.571 5.099 4.527 0.000 0.000 0.336 362 F C 0.255 176.061 175.800 0.010 0.000 1.114 362 F CA -1.138 56.893 58.000 0.052 0.000 0.987 362 F CB 1.190 40.218 39.000 0.047 0.000 1.130 362 F HN 0.359 nan 8.300 nan 0.000 0.458 363 I N 3.525 124.194 120.570 0.165 0.000 2.405 363 I HA 0.314 4.484 4.170 0.000 0.000 0.280 363 I C -0.086 176.085 176.117 0.090 0.000 1.027 363 I CA -0.180 61.170 61.300 0.083 0.000 1.161 363 I CB 1.022 39.044 38.000 0.038 0.000 1.300 363 I HN 0.709 nan 8.210 nan 0.000 0.463 364 T N -0.014 114.581 114.554 0.069 0.000 2.762 364 T HA 0.473 4.823 4.350 0.000 0.000 0.272 364 T C -0.064 174.645 174.700 0.015 0.000 0.982 364 T CA -0.616 61.514 62.100 0.050 0.000 1.013 364 T CB 1.583 70.479 68.868 0.047 0.000 1.309 364 T HN 0.481 nan 8.240 nan 0.000 0.572 365 D N -0.447 119.960 120.400 0.011 0.000 2.760 365 D HA -0.142 4.499 4.640 0.000 0.000 0.244 365 D C -0.573 175.729 176.300 0.004 0.000 1.123 365 D CA -0.090 53.912 54.000 0.003 0.000 0.719 365 D CB -1.745 39.051 40.800 -0.006 0.000 1.045 365 D HN 0.849 nan 8.370 nan 0.000 0.426 366 c N 1.951 120.556 118.600 0.009 0.000 2.576 366 c HA 0.250 4.820 4.570 0.000 0.000 0.401 366 c C 1.893 175.986 174.090 0.005 0.000 1.314 366 c CA -0.761 55.573 56.329 0.008 0.000 1.855 366 c CB 1.090 43.607 42.510 0.011 0.000 2.537 366 c HN 0.360 nan 8.230 nan 0.000 0.578 367 K N 1.200 121.602 120.400 0.003 0.000 2.097 367 K HA -0.076 4.244 4.320 0.000 0.000 0.206 367 K C 0.845 177.447 176.600 0.003 0.000 1.049 367 K CA 1.186 57.474 56.287 0.002 0.000 0.933 367 K CB -0.108 32.392 32.500 0.001 0.000 0.717 367 K HN 0.677 nan 8.250 nan 0.000 0.442 368 D N 0.055 120.457 120.400 0.004 0.000 2.479 368 D HA 0.115 4.756 4.640 0.000 0.000 0.218 368 D C -2.031 174.272 176.300 0.005 0.000 1.131 368 D CA -2.367 51.635 54.000 0.004 0.000 0.916 368 D CB 1.015 41.817 40.800 0.003 0.000 1.022 368 D HN -0.141 nan 8.370 nan 0.000 0.515 369 P HA -0.245 nan 4.420 nan 0.000 0.218 369 P C 1.309 178.614 177.300 0.007 0.000 1.154 369 P CA 2.252 65.356 63.100 0.007 0.000 0.872 369 P CB 0.267 31.970 31.700 0.005 0.000 0.790 370 K N -0.462 119.942 120.400 0.006 0.000 2.209 370 K HA 0.049 4.369 4.320 0.000 0.000 0.204 370 K C 2.103 178.707 176.600 0.007 0.000 1.048 370 K CA 1.605 57.895 56.287 0.006 0.000 0.940 370 K CB -1.724 30.778 32.500 0.005 0.000 0.729 370 K HN 0.245 nan 8.250 nan 0.000 0.451 371 A N -0.602 122.222 122.820 0.007 0.000 2.216 371 A HA 0.209 4.529 4.320 0.000 0.000 0.214 371 A C 0.895 178.485 177.584 0.010 0.000 1.160 371 A CA 0.881 52.922 52.037 0.007 0.000 0.725 371 A CB -0.632 18.371 19.000 0.006 0.000 0.784 371 A HN 0.576 nan 8.150 nan 0.000 0.472 372 c N -0.740 117.868 118.600 0.013 0.000 2.626 372 c HA 0.622 5.192 4.570 0.000 0.000 0.310 372 c C 0.698 174.800 174.090 0.019 0.000 1.191 372 c CA -0.401 55.939 56.329 0.018 0.000 1.517 372 c CB 1.346 43.870 42.510 0.023 0.000 2.102 372 c HN 0.568 nan 8.230 nan 0.000 0.479 373 T N -0.328 114.238 114.554 0.021 0.000 2.849 373 T HA 0.610 4.960 4.350 0.000 0.000 0.284 373 T C -0.239 174.477 174.700 0.026 0.000 1.004 373 T CA -0.374 61.738 62.100 0.020 0.000 1.021 373 T CB 0.415 69.294 68.868 0.018 0.000 1.013 373 T HN 0.482 nan 8.240 nan 0.000 0.527 374 I N 2.364 122.947 120.570 0.022 0.000 2.396 374 I HA 0.130 4.301 4.170 0.000 0.000 0.289 374 I C 1.120 177.255 176.117 0.030 0.000 1.056 374 I CA -0.312 61.002 61.300 0.023 0.000 1.365 374 I CB 0.641 38.650 38.000 0.015 0.000 1.407 374 I HN 0.614 nan 8.210 nan 0.000 0.509 375 L N 6.655 127.902 121.223 0.040 0.000 2.354 375 L HA 0.230 4.570 4.340 0.000 0.000 0.212 375 L C -0.054 176.835 176.870 0.031 0.000 1.091 375 L CA 0.411 55.283 54.840 0.053 0.000 0.828 375 L CB 0.154 42.272 42.059 0.099 0.000 0.973 375 L HN 0.465 nan 8.230 nan 0.000 0.461 376 L N 0.648 121.882 121.223 0.018 0.000 2.543 376 L HA 0.441 4.782 4.340 0.000 0.000 0.265 376 L C -1.189 175.683 176.870 0.002 0.000 0.945 376 L CA -0.463 54.380 54.840 0.005 0.000 0.869 376 L CB 1.591 43.647 42.059 -0.005 0.000 1.294 376 L HN 0.080 nan 8.230 nan 0.000 0.405 377 R N 3.664 124.164 120.500 0.000 0.000 2.514 377 R HA 0.757 5.097 4.340 0.000 0.000 0.296 377 R C -0.034 176.264 176.300 -0.003 0.000 1.012 377 R CA -0.463 55.637 56.100 -0.001 0.000 0.897 377 R CB 1.353 31.654 30.300 0.001 0.000 1.184 377 R HN 0.798 nan 8.270 nan 0.000 0.440 378 G N 0.000 108.798 108.800 -0.004 0.000 5.446 378 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 378 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 378 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925