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 2nv7_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVL 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.802 176.870 -0.113 0.000 1.165 263 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 263 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 264 S N 3.918 119.527 115.700 -0.151 0.000 2.589 264 S HA 0.467 4.937 4.470 -0.001 0.000 0.265 264 S C -1.963 172.440 174.600 -0.328 0.000 1.342 264 S CA -0.367 57.695 58.200 -0.229 0.000 1.005 264 S CB 0.677 63.721 63.200 -0.261 0.000 0.909 264 S HN 0.613 nan 8.310 nan 0.000 0.555 265 P HA -0.088 nan 4.420 nan 0.000 0.217 265 P C 1.483 178.311 177.300 -0.786 0.000 1.150 265 P CA 1.320 64.109 63.100 -0.519 0.000 0.832 265 P CB 0.010 31.386 31.700 -0.540 0.000 0.787 266 E N -0.006 119.439 120.200 -1.259 0.000 2.077 266 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 266 E C 1.872 178.200 176.600 -0.453 0.000 0.989 266 E CA 1.154 56.866 56.400 -1.147 0.000 0.800 266 E CB -0.256 28.912 29.700 -0.887 0.000 0.746 266 E HN 0.288 nan 8.360 nan 0.000 0.452 267 Q N -0.199 119.401 119.800 -0.334 0.000 2.389 267 Q HA -0.064 4.276 4.340 -0.001 0.000 0.204 267 Q C 2.154 178.063 176.000 -0.153 0.000 0.944 267 Q CA 0.321 56.012 55.803 -0.186 0.000 0.908 267 Q CB 0.153 28.805 28.738 -0.143 0.000 1.002 267 Q HN 0.283 nan 8.270 nan 0.000 0.493 268 L N -0.057 121.056 121.223 -0.184 0.000 2.072 268 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 268 L C 2.007 178.810 176.870 -0.112 0.000 1.079 268 L CA 1.309 56.069 54.840 -0.134 0.000 0.752 268 L CB -0.376 41.601 42.059 -0.137 0.000 0.906 268 L HN -0.084 nan 8.230 nan 0.000 0.436 269 V N -0.460 119.381 119.914 -0.123 0.000 2.407 269 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 269 V C 2.562 178.621 176.094 -0.057 0.000 1.055 269 V CA 1.495 63.757 62.300 -0.063 0.000 1.049 269 V CB -0.599 31.237 31.823 0.021 0.000 0.662 269 V HN 0.363 nan 8.190 nan 0.000 0.455 270 L N -0.105 121.079 121.223 -0.064 0.000 2.046 270 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 270 L C 2.712 179.560 176.870 -0.036 0.000 1.077 270 L CA 2.497 57.315 54.840 -0.037 0.000 0.747 270 L CB -1.009 41.026 42.059 -0.041 0.000 0.896 270 L HN 0.402 nan 8.230 nan 0.000 0.432 271 T N -1.387 113.136 114.554 -0.052 0.000 2.867 271 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 271 T C 1.935 176.613 174.700 -0.038 0.000 1.057 271 T CA 1.094 63.167 62.100 -0.045 0.000 1.136 271 T CB -0.092 68.741 68.868 -0.058 0.000 0.874 271 T HN 0.224 nan 8.240 nan 0.000 0.466 272 L N 0.405 121.600 121.223 -0.047 0.000 2.056 272 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 272 L C 2.517 179.384 176.870 -0.004 0.000 1.078 272 L CA 0.800 55.627 54.840 -0.023 0.000 0.749 272 L CB -0.645 41.381 42.059 -0.055 0.000 0.901 272 L HN 0.299 nan 8.230 nan 0.000 0.433 273 L N 0.064 121.265 121.223 -0.037 0.000 2.012 273 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 273 L C 2.531 179.418 176.870 0.029 0.000 1.073 273 L CA 1.852 56.681 54.840 -0.017 0.000 0.748 273 L CB -0.614 41.444 42.059 -0.001 0.000 0.891 273 L HN 0.174 nan 8.230 nan 0.000 0.431 274 E N -0.164 120.048 120.200 0.020 0.000 2.268 274 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 274 E C 2.095 178.722 176.600 0.046 0.000 0.995 274 E CA 1.052 57.467 56.400 0.025 0.000 0.836 274 E CB -0.347 29.359 29.700 0.009 0.000 0.763 274 E HN 0.644 nan 8.360 nan 0.000 0.491 275 A N 0.950 123.814 122.820 0.073 0.000 2.123 275 A HA -0.048 4.272 4.320 -0.001 0.000 0.214 275 A C 0.933 178.688 177.584 0.285 0.000 1.152 275 A CA 0.011 52.136 52.037 0.147 0.000 0.728 275 A CB 0.004 19.056 19.000 0.088 0.000 0.814 275 A HN -0.057 nan 8.150 nan 0.000 0.464 276 E N 1.789 122.093 120.200 0.174 0.000 2.652 276 E HA 0.039 4.389 4.350 -0.001 0.000 0.255 276 E C -2.108 174.503 176.600 0.019 0.000 0.952 276 E CA -0.991 55.453 56.400 0.074 0.000 0.947 276 E CB 0.280 30.010 29.700 0.050 0.000 0.912 276 E HN 0.400 nan 8.360 nan 0.000 0.489 277 P HA 0.177 nan 4.420 nan 0.000 0.272 277 P C -2.290 174.893 177.300 -0.195 0.000 1.223 277 P CA -1.043 62.000 63.100 -0.095 0.000 0.784 277 P CB -0.068 31.585 31.700 -0.079 0.000 0.923 278 P HA 0.113 nan 4.420 nan 0.000 0.273 278 P C -0.335 176.826 177.300 -0.233 0.000 1.250 278 P CA -0.053 62.862 63.100 -0.308 0.000 0.793 278 P CB 0.325 31.839 31.700 -0.311 0.000 1.011 279 H N -1.202 117.812 119.070 -0.092 0.000 2.803 279 H HA 0.270 4.826 4.556 -0.001 0.000 0.330 279 H C -0.128 175.169 175.328 -0.051 0.000 1.057 279 H CA -0.704 55.312 56.048 -0.053 0.000 1.458 279 H CB 0.551 30.294 29.762 -0.030 0.000 1.470 279 H HN 0.032 nan 8.280 nan 0.000 0.560 280 V N 5.399 125.378 119.914 0.108 0.000 2.513 280 V HA 0.259 4.378 4.120 -0.001 0.000 0.299 280 V C -0.438 175.701 176.094 0.074 0.000 1.035 280 V CA -0.739 61.616 62.300 0.091 0.000 0.889 280 V CB 1.487 33.383 31.823 0.122 0.000 0.988 280 V HN 0.412 nan 8.190 nan 0.000 0.440 281 L N 4.331 125.595 121.223 0.067 0.000 2.323 281 L HA 0.578 4.918 4.340 -0.001 0.000 0.265 281 L C 0.684 177.584 176.870 0.050 0.000 1.012 281 L CA -0.261 54.608 54.840 0.049 0.000 0.820 281 L CB 1.790 43.872 42.059 0.039 0.000 1.334 281 L HN 0.698 nan 8.230 nan 0.000 0.427 282 I N -2.662 117.936 120.570 0.047 0.000 3.883 282 I HA 0.273 4.443 4.170 -0.001 0.000 0.326 282 I C 0.242 176.385 176.117 0.043 0.000 1.283 282 I CA -0.100 61.224 61.300 0.041 0.000 1.161 282 I CB 0.222 38.248 38.000 0.044 0.000 1.012 282 I HN 0.609 nan 8.210 nan 0.000 0.421 283 S N 1.666 117.391 115.700 0.040 0.000 3.797 283 S HA -0.204 4.265 4.470 -0.001 0.000 0.374 283 S C 0.301 174.919 174.600 0.030 0.000 0.970 283 S CA 0.587 58.807 58.200 0.033 0.000 1.177 283 S CB -1.442 61.777 63.200 0.032 0.000 0.891 283 S HN 0.815 nan 8.310 nan 0.000 0.491 284 R N 1.167 121.686 120.500 0.033 0.000 2.387 284 R HA 0.482 4.821 4.340 -0.001 0.000 0.314 284 R C -3.018 173.278 176.300 -0.008 0.000 0.958 284 R CA -1.980 54.132 56.100 0.020 0.000 0.846 284 R CB 0.744 31.073 30.300 0.049 0.000 1.147 284 R HN -0.030 nan 8.270 nan 0.000 0.447 285 P HA -0.014 nan 4.420 nan 0.000 0.271 285 P C -0.657 176.594 177.300 -0.081 0.000 1.233 285 P CA 0.052 63.126 63.100 -0.043 0.000 0.764 285 P CB 1.177 32.853 31.700 -0.040 0.000 0.825 286 S N 2.646 118.304 115.700 -0.070 0.000 2.715 286 S HA 0.273 4.743 4.470 -0.001 0.000 0.318 286 S C -0.047 174.462 174.600 -0.152 0.000 1.242 286 S CA 0.591 58.732 58.200 -0.098 0.000 1.044 286 S CB -0.689 62.478 63.200 -0.055 0.000 0.760 286 S HN 0.631 nan 8.310 nan 0.000 0.501 287 A N 5.876 128.540 122.820 -0.261 0.000 2.583 287 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 287 A C -3.116 174.223 177.584 -0.408 0.000 1.055 287 A CA -1.313 50.554 52.037 -0.282 0.000 0.714 287 A CB 0.565 19.407 19.000 -0.263 0.000 1.277 287 A HN 0.625 nan 8.150 nan 0.000 0.406 288 P HA 0.303 nan 4.420 nan 0.000 0.264 288 P C -0.800 176.378 177.300 -0.203 0.000 1.183 288 P CA 0.703 63.723 63.100 -0.133 0.000 0.763 288 P CB -0.006 31.663 31.700 -0.053 0.000 0.807 289 F N 1.519 121.477 119.950 0.013 0.000 2.384 289 F HA 0.365 4.892 4.527 -0.000 0.000 0.338 289 F C 1.441 177.248 175.800 0.010 0.000 1.103 289 F CA 0.219 58.226 58.000 0.013 0.000 1.157 289 F CB 0.820 39.832 39.000 0.020 0.000 1.167 289 F HN 0.234 nan 8.300 nan 0.000 0.529 290 T N -1.714 112.964 114.554 0.206 0.000 2.883 290 T HA 0.313 4.663 4.350 -0.001 0.000 0.284 290 T C 0.895 175.662 174.700 0.112 0.000 1.041 290 T CA -0.727 61.443 62.100 0.117 0.000 1.007 290 T CB 1.475 70.381 68.868 0.064 0.000 1.220 290 T HN 0.654 nan 8.240 nan 0.000 0.552 291 E N 0.187 120.425 120.200 0.064 0.000 2.070 291 E HA -0.177 4.173 4.350 -0.001 0.000 0.197 291 E C 2.275 178.908 176.600 0.055 0.000 1.004 291 E CA 1.572 57.999 56.400 0.044 0.000 0.805 291 E CB -0.534 29.183 29.700 0.029 0.000 0.744 291 E HN 0.722 nan 8.360 nan 0.000 0.451 292 A N 0.571 123.426 122.820 0.058 0.000 1.873 292 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 292 A C 2.345 179.981 177.584 0.087 0.000 1.186 292 A CA 2.182 54.255 52.037 0.060 0.000 0.616 292 A CB -0.856 18.171 19.000 0.045 0.000 0.823 292 A HN 0.444 nan 8.150 nan 0.000 0.442 293 S N -0.569 115.200 115.700 0.116 0.000 2.368 293 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 293 S C 2.135 176.889 174.600 0.257 0.000 1.029 293 S CA 1.665 59.968 58.200 0.172 0.000 0.988 293 S CB -0.607 62.684 63.200 0.152 0.000 0.838 293 S HN 0.546 nan 8.310 nan 0.000 0.462 294 M N 0.597 120.351 119.600 0.257 0.000 2.065 294 M HA -0.092 4.387 4.480 -0.001 0.000 0.259 294 M C 2.080 178.361 176.300 -0.031 0.000 1.071 294 M CA 1.864 57.196 55.300 0.054 0.000 1.109 294 M CB -0.282 32.291 32.600 -0.045 0.000 1.313 294 M HN 0.270 nan 8.290 nan 0.000 0.408 295 M N -0.355 119.248 119.600 0.005 0.000 2.159 295 M HA -0.210 4.269 4.480 -0.001 0.000 0.263 295 M C 2.251 178.580 176.300 0.049 0.000 1.063 295 M CA 1.673 56.977 55.300 0.007 0.000 1.110 295 M CB -1.397 31.226 32.600 0.038 0.000 1.374 295 M HN 0.532 nan 8.290 nan 0.000 0.411 296 M N -0.587 119.064 119.600 0.085 0.000 2.229 296 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 296 M C 2.019 178.388 176.300 0.116 0.000 1.063 296 M CA 1.305 56.686 55.300 0.136 0.000 1.114 296 M CB 0.065 32.744 32.600 0.132 0.000 1.387 296 M HN 0.158 nan 8.290 nan 0.000 0.420 297 S N 0.972 116.715 115.700 0.072 0.000 2.368 297 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 297 S C 1.729 176.279 174.600 -0.083 0.000 1.029 297 S CA 1.069 59.286 58.200 0.029 0.000 0.988 297 S CB -0.324 62.928 63.200 0.088 0.000 0.838 297 S HN 0.476 nan 8.310 nan 0.000 0.462 298 L N 1.279 122.413 121.223 -0.148 0.000 2.017 298 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 298 L C 2.978 179.783 176.870 -0.107 0.000 1.073 298 L CA 1.685 56.394 54.840 -0.220 0.000 0.745 298 L CB -1.279 40.621 42.059 -0.266 0.000 0.894 298 L HN 0.486 nan 8.230 nan 0.000 0.432 299 T N -2.668 111.865 114.554 -0.034 0.000 2.777 299 T HA -0.241 4.109 4.350 -0.001 0.000 0.266 299 T C 1.876 176.339 174.700 -0.395 0.000 1.040 299 T CA 1.169 63.258 62.100 -0.019 0.000 1.141 299 T CB -0.227 68.784 68.868 0.240 0.000 0.868 299 T HN 0.197 nan 8.240 nan 0.000 0.444 300 K N 0.352 120.474 120.400 -0.463 0.000 2.097 300 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 300 K C 2.281 178.614 176.600 -0.445 0.000 1.049 300 K CA 1.256 57.056 56.287 -0.813 0.000 0.933 300 K CB -0.331 32.029 32.500 -0.233 0.000 0.717 300 K HN 0.324 nan 8.250 nan 0.000 0.442 301 L N 0.864 121.957 121.223 -0.217 0.000 2.027 301 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 301 L C 2.198 179.023 176.870 -0.076 0.000 1.074 301 L CA 2.025 56.806 54.840 -0.099 0.000 0.745 301 L CB -0.724 41.316 42.059 -0.032 0.000 0.898 301 L HN 0.189 nan 8.230 nan 0.000 0.433 302 A N -0.722 122.055 122.820 -0.071 0.000 1.940 302 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 302 A C 2.068 179.606 177.584 -0.077 0.000 1.176 302 A CA 1.981 54.022 52.037 0.006 0.000 0.631 302 A CB -1.067 17.989 19.000 0.093 0.000 0.814 302 A HN 0.616 nan 8.150 nan 0.000 0.446 303 D N -0.645 119.628 120.400 -0.212 0.000 2.117 303 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 303 D C 1.968 178.171 176.300 -0.162 0.000 0.987 303 D CA 1.643 55.513 54.000 -0.217 0.000 0.829 303 D CB -0.088 40.508 40.800 -0.340 0.000 0.961 303 D HN 0.452 nan 8.370 nan 0.000 0.460 304 K N -0.006 120.301 120.400 -0.156 0.000 2.057 304 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 304 K C 2.211 178.772 176.600 -0.065 0.000 1.049 304 K CA 1.137 57.358 56.287 -0.111 0.000 0.931 304 K CB -0.082 32.392 32.500 -0.043 0.000 0.714 304 K HN 0.315 nan 8.250 nan 0.000 0.440 305 E N 0.868 121.081 120.200 0.022 0.000 2.150 305 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 305 E C 2.042 178.679 176.600 0.063 0.000 0.985 305 E CA 0.620 57.082 56.400 0.103 0.000 0.814 305 E CB -0.023 29.738 29.700 0.102 0.000 0.752 305 E HN 0.234 nan 8.360 nan 0.000 0.466 306 L N 0.415 121.634 121.223 -0.006 0.000 2.046 306 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 306 L C 2.420 179.268 176.870 -0.037 0.000 1.077 306 L CA 0.718 55.540 54.840 -0.030 0.000 0.747 306 L CB -0.296 41.674 42.059 -0.148 0.000 0.896 306 L HN 0.058 nan 8.230 nan 0.000 0.432 307 V N -0.833 119.016 119.914 -0.108 0.000 2.295 307 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 307 V C 2.488 178.528 176.094 -0.090 0.000 1.049 307 V CA 1.715 63.929 62.300 -0.144 0.000 1.024 307 V CB -0.795 30.870 31.823 -0.263 0.000 0.648 307 V HN 0.469 nan 8.190 nan 0.000 0.447 308 H N -1.093 117.998 119.070 0.035 0.000 2.423 308 H HA -0.063 4.492 4.556 -0.001 0.000 0.297 308 H C 2.170 177.560 175.328 0.102 0.000 1.075 308 H CA 1.752 57.833 56.048 0.055 0.000 1.342 308 H CB -0.272 29.510 29.762 0.034 0.000 1.395 308 H HN 0.386 nan 8.280 nan 0.000 0.530 309 M N 0.355 120.078 119.600 0.205 0.000 2.159 309 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 309 M C 1.603 178.085 176.300 0.304 0.000 1.063 309 M CA 1.282 56.732 55.300 0.251 0.000 1.110 309 M CB 0.085 32.796 32.600 0.186 0.000 1.374 309 M HN 0.045 nan 8.290 nan 0.000 0.411 310 I N 0.039 120.706 120.570 0.162 0.000 2.179 310 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 310 I C 2.392 178.559 176.117 0.083 0.000 1.088 310 I CA 1.353 62.713 61.300 0.099 0.000 1.357 310 I CB -1.795 36.242 38.000 0.062 0.000 1.051 310 I HN 0.295 nan 8.210 nan 0.000 0.409 311 S N 0.055 115.827 115.700 0.121 0.000 2.382 311 S HA -0.224 4.245 4.470 -0.001 0.000 0.228 311 S C 1.659 176.328 174.600 0.115 0.000 1.027 311 S CA 1.304 59.570 58.200 0.110 0.000 0.991 311 S CB -0.534 62.752 63.200 0.142 0.000 0.823 311 S HN 0.648 nan 8.310 nan 0.000 0.469 312 W N 2.805 124.085 121.300 -0.033 0.000 2.354 312 W HA -0.142 4.518 4.660 -0.000 0.000 0.315 312 W C 2.393 178.821 176.519 -0.153 0.000 1.206 312 W CA 1.302 58.603 57.345 -0.074 0.000 1.290 312 W CB -0.928 28.492 29.460 -0.067 0.000 1.152 312 W HN 0.208 nan 8.180 nan 0.000 0.489 313 A N 0.836 123.316 122.820 -0.567 0.000 1.940 313 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 313 A C 1.937 179.030 177.584 -0.818 0.000 1.176 313 A CA 2.186 53.502 52.037 -1.202 0.000 0.631 313 A CB -0.810 17.470 19.000 -1.200 0.000 0.814 313 A HN 0.461 nan 8.150 nan 0.000 0.446 314 K N -0.412 119.797 120.400 -0.318 0.000 2.362 314 K HA -0.039 4.281 4.320 -0.001 0.000 0.200 314 K C 1.535 178.095 176.600 -0.068 0.000 1.046 314 K CA 1.098 57.367 56.287 -0.030 0.000 0.952 314 K CB -0.033 32.495 32.500 0.046 0.000 0.753 314 K HN 0.408 nan 8.250 nan 0.000 0.466 315 K N 0.548 120.847 120.400 -0.168 0.000 2.426 315 K HA 0.128 4.448 4.320 -0.001 0.000 0.193 315 K C 0.183 176.680 176.600 -0.172 0.000 1.028 315 K CA 0.095 56.308 56.287 -0.123 0.000 1.047 315 K CB 0.288 32.742 32.500 -0.077 0.000 0.821 315 K HN 0.088 nan 8.250 nan 0.000 0.513 316 I N 3.528 123.922 120.570 -0.293 0.000 2.436 316 I HA 0.049 4.219 4.170 -0.001 0.000 0.289 316 I C -2.263 173.798 176.117 -0.094 0.000 1.083 316 I CA -2.254 58.891 61.300 -0.259 0.000 1.372 316 I CB 0.402 38.148 38.000 -0.423 0.000 1.408 316 I HN -0.234 nan 8.210 nan 0.000 0.516 317 P HA -0.067 nan 4.420 nan 0.000 0.259 317 P C 0.905 178.208 177.300 0.005 0.000 1.163 317 P CA 0.948 64.031 63.100 -0.027 0.000 0.760 317 P CB 0.439 32.118 31.700 -0.035 0.000 0.762 318 G N 2.715 111.527 108.800 0.019 0.000 2.253 318 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.251 318 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.251 318 G C 0.880 175.796 174.900 0.027 0.000 0.998 318 G CA 0.262 45.377 45.100 0.023 0.000 0.621 318 G HN 0.502 nan 8.290 nan 0.000 0.524 319 F N 2.217 122.113 119.950 -0.090 0.000 2.126 319 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 319 F C 2.721 178.479 175.800 -0.070 0.000 1.096 319 F CA 2.986 60.925 58.000 -0.101 0.000 1.255 319 F CB -0.263 38.638 39.000 -0.166 0.000 0.997 319 F HN 0.487 nan 8.300 nan 0.000 0.479 320 V N -2.278 117.646 119.914 0.016 0.000 3.078 320 V HA -0.109 4.011 4.120 -0.001 0.000 0.265 320 V C 1.640 177.670 176.094 -0.105 0.000 1.122 320 V CA 1.651 63.920 62.300 -0.051 0.000 1.141 320 V CB -0.840 31.002 31.823 0.031 0.000 0.735 320 V HN 0.205 nan 8.190 nan 0.000 0.498 321 E N 0.357 120.496 120.200 -0.102 0.000 2.478 321 E HA 0.304 4.654 4.350 -0.001 0.000 0.194 321 E C 0.722 177.251 176.600 -0.118 0.000 1.045 321 E CA 0.009 56.358 56.400 -0.085 0.000 0.868 321 E CB -0.136 29.532 29.700 -0.052 0.000 0.885 321 E HN 0.679 nan 8.360 nan 0.000 0.505 322 L N 0.862 121.960 121.223 -0.209 0.000 2.472 322 L HA 0.146 4.486 4.340 -0.001 0.000 0.260 322 L C 0.771 177.539 176.870 -0.169 0.000 1.209 322 L CA -0.564 54.146 54.840 -0.216 0.000 0.817 322 L CB 0.570 42.400 42.059 -0.380 0.000 1.106 322 L HN 0.043 nan 8.230 nan 0.000 0.479 323 S N 0.820 116.462 115.700 -0.096 0.000 2.573 323 S HA 0.013 4.482 4.470 -0.001 0.000 0.277 323 S C 0.855 175.426 174.600 -0.049 0.000 1.346 323 S CA -0.626 57.554 58.200 -0.033 0.000 1.034 323 S CB 0.858 64.085 63.200 0.045 0.000 0.879 323 S HN 0.553 nan 8.310 nan 0.000 0.528 324 L N 2.113 123.332 121.223 -0.006 0.000 2.042 324 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 324 L C 2.035 178.927 176.870 0.038 0.000 1.076 324 L CA 1.911 56.751 54.840 0.000 0.000 0.749 324 L CB -1.223 40.857 42.059 0.034 0.000 0.893 324 L HN 0.867 nan 8.230 nan 0.000 0.432 325 F N 0.424 120.348 119.950 -0.043 0.000 2.126 325 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 325 F C 2.095 177.880 175.800 -0.026 0.000 1.096 325 F CA 2.093 60.079 58.000 -0.023 0.000 1.255 325 F CB -0.431 38.556 39.000 -0.020 0.000 0.997 325 F HN 0.220 nan 8.300 nan 0.000 0.479 326 D N -0.149 120.167 120.400 -0.140 0.000 2.123 326 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 326 D C 2.288 178.445 176.300 -0.239 0.000 0.976 326 D CA 1.235 55.088 54.000 -0.246 0.000 0.831 326 D CB -0.471 40.258 40.800 -0.117 0.000 0.974 326 D HN 0.455 nan 8.370 nan 0.000 0.469 327 Q N 0.258 119.901 119.800 -0.262 0.000 2.045 327 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 327 Q C 2.371 178.401 176.000 0.049 0.000 0.991 327 Q CA 1.118 56.778 55.803 -0.238 0.000 0.851 327 Q CB -0.199 28.352 28.738 -0.312 0.000 0.911 327 Q HN 0.144 nan 8.270 nan 0.000 0.418 328 V N 0.893 120.787 119.914 -0.033 0.000 2.295 328 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 328 V C 2.400 178.463 176.094 -0.053 0.000 1.049 328 V CA 2.150 64.443 62.300 -0.011 0.000 1.024 328 V CB -0.595 31.211 31.823 -0.028 0.000 0.648 328 V HN 0.338 nan 8.190 nan 0.000 0.447 329 R N -0.358 120.005 120.500 -0.228 0.000 2.081 329 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 329 R C 2.275 178.539 176.300 -0.061 0.000 1.131 329 R CA 1.648 57.602 56.100 -0.244 0.000 0.960 329 R CB -0.279 29.697 30.300 -0.540 0.000 0.856 329 R HN 0.457 nan 8.270 nan 0.000 0.436 330 L N 0.426 121.648 121.223 -0.001 0.000 2.017 330 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 330 L C 2.427 179.400 176.870 0.172 0.000 1.073 330 L CA 1.180 56.083 54.840 0.105 0.000 0.745 330 L CB -0.349 41.826 42.059 0.192 0.000 0.894 330 L HN 0.257 nan 8.230 nan 0.000 0.432 331 L N -0.671 120.675 121.223 0.206 0.000 2.141 331 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 331 L C 2.458 179.517 176.870 0.316 0.000 1.094 331 L CA 1.063 56.048 54.840 0.242 0.000 0.763 331 L CB -0.389 41.794 42.059 0.206 0.000 0.908 331 L HN 0.273 nan 8.230 nan 0.000 0.437 332 E N -0.357 119.994 120.200 0.252 0.000 2.208 332 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 332 E C 2.206 179.092 176.600 0.477 0.000 0.988 332 E CA 1.372 57.984 56.400 0.354 0.000 0.828 332 E CB 0.058 29.871 29.700 0.189 0.000 0.763 332 E HN 0.550 nan 8.360 nan 0.000 0.478 333 S N 0.185 116.052 115.700 0.279 0.000 2.456 333 S HA -0.065 4.405 4.470 -0.001 0.000 0.224 333 S C 2.265 177.022 174.600 0.262 0.000 1.035 333 S CA 0.493 58.821 58.200 0.212 0.000 0.940 333 S CB -0.205 63.012 63.200 0.029 0.000 0.799 333 S HN 0.492 nan 8.310 nan 0.000 0.508 334 C N 1.439 120.874 119.300 0.225 0.000 2.906 334 C HA 0.426 4.886 4.460 -0.001 0.000 0.274 334 C C 2.457 177.525 174.990 0.131 0.000 1.257 334 C CA -0.666 58.440 59.018 0.146 0.000 1.695 334 C CB -1.812 26.023 27.740 0.157 0.000 1.958 334 C HN 0.785 nan 8.230 nan 0.000 0.619 335 W N 1.687 123.064 121.300 0.128 0.000 2.318 335 W HA -0.231 4.428 4.660 -0.001 0.000 0.313 335 W C 1.988 178.535 176.519 0.048 0.000 1.221 335 W CA 1.512 58.909 57.345 0.087 0.000 1.266 335 W CB -1.363 28.146 29.460 0.082 0.000 1.150 335 W HN 0.352 nan 8.180 nan 0.000 0.496 336 M N 2.043 121.171 119.600 -0.787 0.000 2.175 336 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 336 M C 2.064 178.230 176.300 -0.222 0.000 1.063 336 M CA 2.059 56.972 55.300 -0.644 0.000 1.119 336 M CB -0.666 31.349 32.600 -0.974 0.000 1.377 336 M HN 0.082 nan 8.290 nan 0.000 0.415 337 E N -1.139 118.964 120.200 -0.161 0.000 2.077 337 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 337 E C 1.935 178.539 176.600 0.008 0.000 0.989 337 E CA 1.586 57.963 56.400 -0.039 0.000 0.800 337 E CB -0.296 29.405 29.700 0.002 0.000 0.746 337 E HN 0.363 nan 8.360 nan 0.000 0.452 338 V N 1.569 121.500 119.914 0.028 0.000 2.407 338 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 338 V C 2.295 178.384 176.094 -0.009 0.000 1.055 338 V CA 1.365 63.665 62.300 0.001 0.000 1.049 338 V CB -0.418 31.414 31.823 0.016 0.000 0.662 338 V HN 0.273 nan 8.190 nan 0.000 0.455 339 L N -1.168 120.084 121.223 0.049 0.000 2.017 339 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 339 L C 2.538 179.435 176.870 0.046 0.000 1.073 339 L CA 1.855 56.739 54.840 0.073 0.000 0.745 339 L CB -0.396 41.758 42.059 0.159 0.000 0.894 339 L HN 0.318 nan 8.230 nan 0.000 0.432 340 M N -1.547 118.072 119.600 0.031 0.000 2.175 340 M HA -0.230 4.249 4.480 -0.001 0.000 0.264 340 M C 2.283 178.597 176.300 0.023 0.000 1.063 340 M CA 1.500 56.811 55.300 0.019 0.000 1.119 340 M CB -0.218 32.394 32.600 0.021 0.000 1.377 340 M HN 0.238 nan 8.290 nan 0.000 0.415 341 M N 0.575 120.203 119.600 0.047 0.000 2.117 341 M HA -0.033 4.446 4.480 -0.001 0.000 0.262 341 M C 1.974 178.345 176.300 0.119 0.000 1.065 341 M CA 1.858 57.203 55.300 0.075 0.000 1.114 341 M CB -0.932 31.710 32.600 0.069 0.000 1.361 341 M HN 0.218 nan 8.290 nan 0.000 0.408 342 G N -0.059 108.808 108.800 0.112 0.000 2.418 342 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 342 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 342 G C 1.427 176.331 174.900 0.007 0.000 1.158 342 G CA 1.056 46.237 45.100 0.134 0.000 0.771 342 G HN 0.510 nan 8.290 nan 0.000 0.545 343 L N 0.310 121.497 121.223 -0.060 0.000 2.046 343 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 343 L C 2.807 179.546 176.870 -0.219 0.000 1.077 343 L CA 1.768 56.483 54.840 -0.208 0.000 0.747 343 L CB -0.353 41.517 42.059 -0.316 0.000 0.896 343 L HN 0.238 nan 8.230 nan 0.000 0.432 344 M N -1.837 117.689 119.600 -0.123 0.000 2.117 344 M HA -0.260 4.220 4.480 -0.001 0.000 0.262 344 M C 2.214 178.439 176.300 -0.124 0.000 1.065 344 M CA 2.263 57.511 55.300 -0.087 0.000 1.114 344 M CB -0.776 31.846 32.600 0.037 0.000 1.361 344 M HN 0.597 nan 8.290 nan 0.000 0.408 345 W N 1.763 122.849 121.300 -0.357 0.000 2.358 345 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 345 W C 1.995 178.304 176.519 -0.350 0.000 1.208 345 W CA 1.478 58.519 57.345 -0.507 0.000 1.274 345 W CB -0.296 28.486 29.460 -1.129 0.000 1.138 345 W HN 0.169 nan 8.180 nan 0.000 0.515 346 R N 0.084 120.343 120.500 -0.402 0.000 2.120 346 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 346 R C 2.132 178.221 176.300 -0.352 0.000 1.123 346 R CA 1.753 57.610 56.100 -0.405 0.000 0.975 346 R CB -0.511 29.644 30.300 -0.241 0.000 0.866 346 R HN 0.050 nan 8.270 nan 0.000 0.446 347 S N 0.595 116.112 115.700 -0.306 0.000 2.548 347 S HA 0.079 4.549 4.470 -0.001 0.000 0.215 347 S C 1.652 176.156 174.600 -0.160 0.000 0.976 347 S CA -0.088 57.987 58.200 -0.209 0.000 0.908 347 S CB 0.100 63.150 63.200 -0.249 0.000 0.781 347 S HN 0.229 nan 8.310 nan 0.000 0.519 348 I N 2.147 122.551 120.570 -0.276 0.000 2.194 348 I HA -0.234 3.936 4.170 -0.001 0.000 0.246 348 I C 0.801 176.770 176.117 -0.247 0.000 1.093 348 I CA 1.429 62.578 61.300 -0.252 0.000 1.355 348 I CB 0.069 37.853 38.000 -0.359 0.000 1.046 348 I HN 0.130 nan 8.210 nan 0.000 0.413 349 D N -0.587 119.612 120.400 -0.334 0.000 2.325 349 D HA 0.047 4.687 4.640 -0.001 0.000 0.225 349 D C -0.267 175.665 176.300 -0.615 0.000 1.096 349 D CA 0.479 54.214 54.000 -0.442 0.000 0.844 349 D CB -0.113 40.362 40.800 -0.541 0.000 0.925 349 D HN 0.469 nan 8.370 nan 0.000 0.513 350 H N 0.021 118.979 119.070 -0.186 0.000 2.379 350 H HA 0.211 4.767 4.556 -0.001 0.000 0.229 350 H C -2.297 172.953 175.328 -0.130 0.000 1.423 350 H CA -1.584 54.373 56.048 -0.151 0.000 1.375 350 H CB 0.688 30.352 29.762 -0.164 0.000 1.592 350 H HN -0.056 nan 8.280 nan 0.000 0.507 351 P HA -0.025 nan 4.420 nan 0.000 0.263 351 P C 1.187 178.468 177.300 -0.032 0.000 1.175 351 P CA 1.458 64.530 63.100 -0.047 0.000 0.761 351 P CB 0.953 32.619 31.700 -0.056 0.000 0.794 352 G N 2.049 110.826 108.800 -0.039 0.000 2.179 352 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 352 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 352 G C -0.030 174.842 174.900 -0.047 0.000 0.977 352 G CA 0.308 45.389 45.100 -0.032 0.000 0.641 352 G HN 0.609 nan 8.290 nan 0.000 0.533 353 K N -0.600 119.760 120.400 -0.066 0.000 2.328 353 K HA 0.793 5.112 4.320 -0.001 0.000 0.246 353 K C -0.472 176.008 176.600 -0.199 0.000 0.955 353 K CA -0.891 55.331 56.287 -0.108 0.000 0.817 353 K CB 2.139 34.591 32.500 -0.081 0.000 1.208 353 K HN 0.065 nan 8.250 nan 0.000 0.432 354 L N 3.269 124.322 121.223 -0.284 0.000 2.318 354 L HA 0.378 4.718 4.340 -0.001 0.000 0.277 354 L C -0.672 175.923 176.870 -0.459 0.000 1.008 354 L CA -0.811 53.737 54.840 -0.487 0.000 0.846 354 L CB 1.031 42.666 42.059 -0.707 0.000 1.220 354 L HN 0.476 nan 8.230 nan 0.000 0.423 355 I N 3.810 124.106 120.570 -0.457 0.000 2.213 355 I HA 0.027 4.196 4.170 -0.001 0.000 0.295 355 I C 0.897 176.813 176.117 -0.335 0.000 1.172 355 I CA 0.239 61.324 61.300 -0.358 0.000 1.443 355 I CB -0.449 37.312 38.000 -0.398 0.000 1.491 355 I HN 0.577 nan 8.210 nan 0.000 0.652 356 F N 2.924 122.762 119.950 -0.187 0.000 2.186 356 F HA 0.061 4.587 4.527 -0.001 0.000 0.299 356 F C 1.416 177.156 175.800 -0.101 0.000 1.090 356 F CA 1.005 58.922 58.000 -0.138 0.000 1.307 356 F CB 0.162 39.077 39.000 -0.142 0.000 1.019 356 F HN 0.510 nan 8.300 nan 0.000 0.489 357 A N -1.927 120.933 122.820 0.067 0.000 2.566 357 A HA 0.455 4.775 4.320 -0.001 0.000 0.290 357 A C -2.140 175.426 177.584 -0.030 0.000 1.071 357 A CA -0.974 51.070 52.037 0.011 0.000 0.658 357 A CB 0.026 19.057 19.000 0.052 0.000 1.285 357 A HN -0.175 nan 8.150 nan 0.000 0.427 358 P HA -0.130 nan 4.420 nan 0.000 0.216 358 P C 0.194 177.485 177.300 -0.014 0.000 1.153 358 P CA 2.068 65.129 63.100 -0.065 0.000 0.858 358 P CB 0.029 31.689 31.700 -0.067 0.000 0.789 359 D N -1.981 118.435 120.400 0.026 0.000 2.395 359 D HA 0.158 4.797 4.640 -0.001 0.000 0.226 359 D C 0.031 176.426 176.300 0.158 0.000 1.146 359 D CA -0.083 53.961 54.000 0.072 0.000 0.830 359 D CB -0.420 40.417 40.800 0.061 0.000 0.958 359 D HN 0.048 nan 8.370 nan 0.000 0.501 360 L N 0.641 121.938 121.223 0.123 0.000 2.457 360 L HA 0.333 4.673 4.340 -0.001 0.000 0.259 360 L C -1.708 175.207 176.870 0.076 0.000 1.377 360 L CA -0.796 54.119 54.840 0.125 0.000 0.887 360 L CB 1.486 43.586 42.059 0.068 0.000 1.085 360 L HN -0.155 nan 8.230 nan 0.000 0.509 361 V N 4.642 124.596 119.914 0.066 0.000 2.357 361 V HA 0.573 4.693 4.120 -0.001 0.000 0.284 361 V C -0.009 176.087 176.094 0.004 0.000 1.018 361 V CA -0.368 61.933 62.300 0.003 0.000 0.841 361 V CB 1.655 33.459 31.823 -0.032 0.000 0.991 361 V HN 0.466 nan 8.190 nan 0.000 0.437 362 L N 4.714 125.922 121.223 -0.025 0.000 2.354 362 L HA 0.761 5.101 4.340 -0.001 0.000 0.264 362 L C -0.547 176.293 176.870 -0.050 0.000 1.008 362 L CA -0.708 54.110 54.840 -0.037 0.000 0.819 362 L CB 2.316 44.343 42.059 -0.054 0.000 1.339 362 L HN 0.750 nan 8.230 nan 0.000 0.420 363 D N -0.792 119.633 120.400 0.041 0.000 2.758 363 D HA 0.320 4.960 4.640 -0.001 0.000 0.262 363 D C 0.664 177.076 176.300 0.186 0.000 1.113 363 D CA -0.805 53.227 54.000 0.053 0.000 1.114 363 D CB 0.921 41.745 40.800 0.040 0.000 1.363 363 D HN 0.303 nan 8.370 nan 0.000 0.617 364 R N -0.777 119.813 120.500 0.149 0.000 2.092 364 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 364 R C 0.685 177.058 176.300 0.121 0.000 1.119 364 R CA 1.423 57.627 56.100 0.174 0.000 0.970 364 R CB -0.178 30.186 30.300 0.106 0.000 0.864 364 R HN 0.436 nan 8.270 nan 0.000 0.440 365 D N 0.106 120.559 120.400 0.088 0.000 2.312 365 D HA -0.110 4.530 4.640 -0.001 0.000 0.211 365 D C 1.136 177.474 176.300 0.063 0.000 0.964 365 D CA 0.945 54.981 54.000 0.059 0.000 0.877 365 D CB 0.097 40.926 40.800 0.050 0.000 0.924 365 D HN 0.445 nan 8.370 nan 0.000 0.515 366 E N 0.121 120.382 120.200 0.101 0.000 2.318 366 E HA 0.035 4.385 4.350 -0.001 0.000 0.193 366 E C 2.065 178.692 176.600 0.045 0.000 0.998 366 E CA 0.298 56.758 56.400 0.101 0.000 0.859 366 E CB 0.149 29.934 29.700 0.141 0.000 0.812 366 E HN 0.200 nan 8.360 nan 0.000 0.492 367 G N 1.577 110.394 108.800 0.029 0.000 2.464 367 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 367 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 367 G C 1.396 176.150 174.900 -0.244 0.000 1.138 367 G CA 0.172 45.067 45.100 -0.342 0.000 0.793 367 G HN 0.078 nan 8.290 nan 0.000 0.539 368 K N -0.107 120.236 120.400 -0.095 0.000 2.152 368 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 368 K C 2.324 178.891 176.600 -0.056 0.000 1.048 368 K CA 1.098 57.347 56.287 -0.062 0.000 0.933 368 K CB -0.368 32.122 32.500 -0.018 0.000 0.721 368 K HN 0.315 nan 8.250 nan 0.000 0.447 369 C N 0.843 120.116 119.300 -0.046 0.000 2.430 369 C HA -0.008 4.451 4.460 -0.001 0.000 0.288 369 C C 0.933 175.903 174.990 -0.033 0.000 1.448 369 C CA 0.007 59.011 59.018 -0.023 0.000 1.784 369 C CB -0.724 27.019 27.740 0.005 0.000 1.776 369 C HN 0.059 nan 8.230 nan 0.000 0.547 370 V N 0.680 120.550 119.914 -0.074 0.000 2.525 370 V HA 0.235 4.355 4.120 -0.001 0.000 0.299 370 V C -0.165 175.907 176.094 -0.038 0.000 1.034 370 V CA -0.741 61.532 62.300 -0.046 0.000 0.863 370 V CB 1.646 33.434 31.823 -0.059 0.000 0.999 370 V HN 0.316 nan 8.190 nan 0.000 0.423 371 E N 3.219 123.428 120.200 0.015 0.000 2.529 371 E HA 0.289 4.639 4.350 -0.001 0.000 0.259 371 E C 1.313 177.980 176.600 0.112 0.000 0.966 371 E CA 1.284 57.703 56.400 0.031 0.000 0.937 371 E CB 0.374 30.088 29.700 0.024 0.000 0.923 371 E HN 1.142 nan 8.360 nan 0.000 0.468 372 G N 4.571 113.402 108.800 0.052 0.000 2.199 372 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 372 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 372 G C 0.727 175.572 174.900 -0.092 0.000 0.982 372 G CA 0.250 45.404 45.100 0.089 0.000 0.632 372 G HN 0.550 nan 8.290 nan 0.000 0.529 373 I N 0.134 120.544 120.570 -0.266 0.000 2.400 373 I HA 0.095 4.265 4.170 -0.001 0.000 0.248 373 I C 2.673 178.475 176.117 -0.526 0.000 1.109 373 I CA 1.361 62.325 61.300 -0.560 0.000 1.425 373 I CB -1.010 36.560 38.000 -0.716 0.000 1.094 373 I HN 0.283 nan 8.210 nan 0.000 0.425 374 L N 1.544 122.554 121.223 -0.355 0.000 2.043 374 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 374 L C 2.531 179.358 176.870 -0.071 0.000 1.075 374 L CA 2.097 56.819 54.840 -0.196 0.000 0.752 374 L CB -0.828 41.172 42.059 -0.099 0.000 0.891 374 L HN 0.353 nan 8.230 nan 0.000 0.432 375 E N -0.534 119.626 120.200 -0.067 0.000 2.085 375 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 375 E C 2.205 178.800 176.600 -0.008 0.000 0.994 375 E CA 1.940 58.326 56.400 -0.023 0.000 0.801 375 E CB -0.269 29.421 29.700 -0.017 0.000 0.743 375 E HN 0.660 nan 8.360 nan 0.000 0.453 376 I N 0.062 120.617 120.570 -0.025 0.000 2.286 376 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 376 I C 1.996 178.246 176.117 0.223 0.000 1.104 376 I CA 0.506 61.833 61.300 0.044 0.000 1.397 376 I CB -0.287 37.720 38.000 0.012 0.000 1.072 376 I HN 0.133 nan 8.210 nan 0.000 0.417 377 F N 1.489 121.419 119.950 -0.034 0.000 2.134 377 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 377 F C 2.355 178.141 175.800 -0.023 0.000 1.097 377 F CA 1.092 59.085 58.000 -0.011 0.000 1.264 377 F CB -1.058 37.941 39.000 -0.003 0.000 1.001 377 F HN 0.142 nan 8.300 nan 0.000 0.479 378 D N -0.249 120.256 120.400 0.175 0.000 2.117 378 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 378 D C 2.473 178.797 176.300 0.040 0.000 0.987 378 D CA 1.219 55.266 54.000 0.079 0.000 0.829 378 D CB -0.397 40.434 40.800 0.050 0.000 0.961 378 D HN 0.245 nan 8.370 nan 0.000 0.460 379 M N 0.075 119.693 119.600 0.030 0.000 2.086 379 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 379 M C 2.399 178.702 176.300 0.006 0.000 1.067 379 M CA 1.100 56.398 55.300 -0.003 0.000 1.116 379 M CB -0.294 32.268 32.600 -0.062 0.000 1.348 379 M HN 0.001 nan 8.290 nan 0.000 0.407 380 L N -0.008 121.226 121.223 0.018 0.000 2.017 380 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 380 L C 2.411 179.260 176.870 -0.034 0.000 1.073 380 L CA 1.239 56.074 54.840 -0.009 0.000 0.745 380 L CB -0.704 41.328 42.059 -0.045 0.000 0.894 380 L HN 0.337 nan 8.230 nan 0.000 0.432 381 L N -0.449 120.750 121.223 -0.039 0.000 2.046 381 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 381 L C 2.848 179.697 176.870 -0.035 0.000 1.077 381 L CA 1.205 56.016 54.840 -0.049 0.000 0.747 381 L CB -0.635 41.404 42.059 -0.033 0.000 0.896 381 L HN 0.242 nan 8.230 nan 0.000 0.432 382 A N -0.737 122.065 122.820 -0.030 0.000 1.898 382 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 382 A C 2.343 179.878 177.584 -0.081 0.000 1.181 382 A CA 2.142 54.148 52.037 -0.052 0.000 0.620 382 A CB -0.810 18.160 19.000 -0.051 0.000 0.819 382 A HN 0.369 nan 8.150 nan 0.000 0.442 383 T N -0.311 114.207 114.554 -0.059 0.000 2.821 383 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 383 T C 1.978 176.677 174.700 -0.002 0.000 1.046 383 T CA 1.810 63.859 62.100 -0.085 0.000 1.139 383 T CB -0.436 68.446 68.868 0.024 0.000 0.871 383 T HN 0.529 nan 8.240 nan 0.000 0.454 384 T N 1.476 116.074 114.554 0.073 0.000 2.746 384 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 384 T C 2.308 177.050 174.700 0.070 0.000 1.039 384 T CA 1.498 63.675 62.100 0.129 0.000 1.142 384 T CB -0.472 68.403 68.868 0.012 0.000 0.866 384 T HN 0.399 nan 8.240 nan 0.000 0.444 385 S N 0.659 116.355 115.700 -0.008 0.000 2.382 385 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 385 S C 2.180 176.754 174.600 -0.043 0.000 1.027 385 S CA 1.404 59.587 58.200 -0.029 0.000 0.991 385 S CB -0.198 62.974 63.200 -0.047 0.000 0.823 385 S HN 0.288 nan 8.310 nan 0.000 0.469 386 R N 0.267 120.703 120.500 -0.107 0.000 2.073 386 R HA 0.039 4.378 4.340 -0.001 0.000 0.234 386 R C 1.791 178.011 176.300 -0.133 0.000 1.134 386 R CA 1.978 57.967 56.100 -0.184 0.000 0.952 386 R CB -1.204 28.888 30.300 -0.348 0.000 0.850 386 R HN 0.480 nan 8.270 nan 0.000 0.433 387 F N 0.582 120.532 119.950 0.001 0.000 2.171 387 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 387 F C 2.494 178.307 175.800 0.022 0.000 1.090 387 F CA 1.691 59.712 58.000 0.035 0.000 1.293 387 F CB -0.516 38.525 39.000 0.069 0.000 1.013 387 F HN 0.095 nan 8.300 nan 0.000 0.486 388 R N 0.695 121.292 120.500 0.161 0.000 2.081 388 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 388 R C 2.006 178.329 176.300 0.039 0.000 1.131 388 R CA 1.877 58.015 56.100 0.063 0.000 0.960 388 R CB -0.301 30.000 30.300 0.003 0.000 0.856 388 R HN 0.292 nan 8.270 nan 0.000 0.436 389 E N 0.232 120.443 120.200 0.018 0.000 2.110 389 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 389 E C 1.805 178.417 176.600 0.020 0.000 0.988 389 E CA 1.117 57.518 56.400 0.001 0.000 0.804 389 E CB 0.019 29.704 29.700 -0.024 0.000 0.745 389 E HN 0.369 nan 8.360 nan 0.000 0.458 390 L N 0.342 121.593 121.223 0.047 0.000 2.554 390 L HA 0.032 4.372 4.340 -0.001 0.000 0.226 390 L C 0.207 177.133 176.870 0.094 0.000 1.137 390 L CA 0.201 55.082 54.840 0.069 0.000 0.863 390 L CB -0.071 42.046 42.059 0.096 0.000 0.985 390 L HN 0.023 nan 8.230 nan 0.000 0.451 391 K N 1.011 121.469 120.400 0.098 0.000 3.244 391 K HA -0.196 4.123 4.320 -0.001 0.000 0.270 391 K C -0.109 176.584 176.600 0.155 0.000 1.016 391 K CA 0.073 56.419 56.287 0.098 0.000 0.754 391 K CB -1.354 31.182 32.500 0.060 0.000 1.326 391 K HN 0.079 nan 8.250 nan 0.000 0.465 392 L N 1.708 123.069 121.223 0.231 0.000 2.578 392 L HA -0.094 4.245 4.340 -0.001 0.000 0.279 392 L C 0.524 177.588 176.870 0.323 0.000 1.227 392 L CA 1.208 56.214 54.840 0.277 0.000 0.900 392 L CB 0.475 42.728 42.059 0.323 0.000 1.144 392 L HN 0.114 nan 8.230 nan 0.000 0.496 393 Q N 3.879 123.800 119.800 0.202 0.000 2.214 393 Q HA 0.096 4.435 4.340 -0.001 0.000 0.251 393 Q C 0.896 176.918 176.000 0.036 0.000 0.936 393 Q CA -0.279 55.638 55.803 0.190 0.000 0.894 393 Q CB 1.036 29.832 28.738 0.097 0.000 1.252 393 Q HN 0.798 nan 8.270 nan 0.000 0.448 394 H N 2.233 121.252 119.070 -0.085 0.000 2.319 394 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 394 H C 0.956 176.117 175.328 -0.279 0.000 1.097 394 H CA 1.889 57.662 56.048 -0.459 0.000 1.285 394 H CB 0.650 30.370 29.762 -0.070 0.000 1.368 394 H HN 0.440 nan 8.280 nan 0.000 0.495 395 K N 0.211 120.517 120.400 -0.157 0.000 2.147 395 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 395 K C 2.123 178.632 176.600 -0.152 0.000 1.049 395 K CA 1.341 57.524 56.287 -0.173 0.000 0.936 395 K CB 0.033 32.521 32.500 -0.021 0.000 0.722 395 K HN 0.551 nan 8.250 nan 0.000 0.446 396 E N 0.031 120.167 120.200 -0.108 0.000 2.072 396 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 396 E C 1.887 178.411 176.600 -0.126 0.000 0.985 396 E CA 1.062 57.421 56.400 -0.069 0.000 0.801 396 E CB -0.215 29.484 29.700 -0.003 0.000 0.750 396 E HN 0.330 nan 8.360 nan 0.000 0.452 397 Y N 1.908 121.986 120.300 -0.370 0.000 2.165 397 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 397 Y C 1.850 177.521 175.900 -0.382 0.000 1.155 397 Y CA 1.343 59.163 58.100 -0.467 0.000 1.164 397 Y CB -0.357 37.575 38.460 -0.881 0.000 0.978 397 Y HN -0.066 nan 8.280 nan 0.000 0.513 398 L N -0.887 119.925 121.223 -0.686 0.000 2.012 398 L HA -0.307 4.033 4.340 -0.001 0.000 0.210 398 L C 2.671 179.328 176.870 -0.355 0.000 1.073 398 L CA 1.596 56.049 54.840 -0.645 0.000 0.748 398 L CB -1.055 40.732 42.059 -0.453 0.000 0.891 398 L HN 0.364 nan 8.230 nan 0.000 0.431 399 C N -1.156 118.010 119.300 -0.223 0.000 2.453 399 C HA -0.109 4.351 4.460 -0.001 0.000 0.277 399 C C 2.842 177.777 174.990 -0.091 0.000 1.262 399 C CA 0.281 59.234 59.018 -0.109 0.000 1.718 399 C CB -0.501 27.210 27.740 -0.048 0.000 2.031 399 C HN 0.332 nan 8.230 nan 0.000 0.480 400 V N 1.335 121.186 119.914 -0.106 0.000 2.287 400 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 400 V C 2.636 178.692 176.094 -0.064 0.000 1.053 400 V CA 2.121 64.389 62.300 -0.053 0.000 1.027 400 V CB -0.690 31.114 31.823 -0.032 0.000 0.646 400 V HN 0.559 nan 8.190 nan 0.000 0.447 401 K N -0.065 120.223 120.400 -0.187 0.000 2.063 401 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 401 K C 2.148 178.806 176.600 0.097 0.000 1.048 401 K CA 1.680 57.878 56.287 -0.149 0.000 0.928 401 K CB -0.269 31.948 32.500 -0.472 0.000 0.713 401 K HN 0.459 nan 8.250 nan 0.000 0.442 402 A N 0.837 123.723 122.820 0.111 0.000 1.968 402 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 402 A C 2.061 179.684 177.584 0.065 0.000 1.169 402 A CA 1.245 53.370 52.037 0.147 0.000 0.638 402 A CB -0.321 18.695 19.000 0.026 0.000 0.812 402 A HN 0.306 nan 8.150 nan 0.000 0.446 403 M N -0.737 118.886 119.600 0.038 0.000 2.229 403 M HA -0.024 4.456 4.480 -0.001 0.000 0.264 403 M C 1.955 178.290 176.300 0.059 0.000 1.063 403 M CA 1.215 56.537 55.300 0.036 0.000 1.114 403 M CB -0.413 32.203 32.600 0.026 0.000 1.387 403 M HN 0.381 nan 8.290 nan 0.000 0.420 404 I N 0.085 120.700 120.570 0.076 0.000 2.179 404 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 404 I C 2.404 178.586 176.117 0.108 0.000 1.088 404 I CA 0.982 62.334 61.300 0.087 0.000 1.357 404 I CB -0.368 37.684 38.000 0.087 0.000 1.051 404 I HN 0.276 nan 8.210 nan 0.000 0.409 405 L N 0.895 122.207 121.223 0.147 0.000 1.994 405 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 405 L C 2.216 179.147 176.870 0.102 0.000 1.071 405 L CA 1.983 56.908 54.840 0.142 0.000 0.745 405 L CB -0.519 41.605 42.059 0.109 0.000 0.892 405 L HN 0.125 nan 8.230 nan 0.000 0.431 406 L N -0.448 120.819 121.223 0.073 0.000 2.291 406 L HA -0.095 4.245 4.340 -0.001 0.000 0.214 406 L C 2.025 178.929 176.870 0.056 0.000 1.120 406 L CA 1.190 56.072 54.840 0.069 0.000 0.799 406 L CB -0.638 41.447 42.059 0.043 0.000 0.925 406 L HN 0.510 nan 8.230 nan 0.000 0.446 407 N N -0.188 118.544 118.700 0.054 0.000 2.236 407 N HA -0.058 4.682 4.740 -0.001 0.000 0.196 407 N C 1.478 177.015 175.510 0.046 0.000 1.114 407 N CA 0.409 53.486 53.050 0.044 0.000 0.859 407 N CB 0.429 38.940 38.487 0.040 0.000 0.982 407 N HN 0.210 nan 8.380 nan 0.000 0.493 408 S N -0.801 114.934 115.700 0.058 0.000 2.650 408 S HA 0.132 4.602 4.470 -0.001 0.000 0.219 408 S C 0.823 175.446 174.600 0.038 0.000 0.960 408 S CA -0.298 57.935 58.200 0.055 0.000 0.925 408 S CB -0.315 62.932 63.200 0.079 0.000 0.775 408 S HN 0.311 nan 8.310 nan 0.000 0.525 409 S N 1.430 117.149 115.700 0.032 0.000 2.516 409 S HA 0.631 5.100 4.470 -0.001 0.000 0.282 409 S C -0.196 174.413 174.600 0.015 0.000 1.286 409 S CA 0.009 58.219 58.200 0.018 0.000 1.066 409 S CB 0.049 63.261 63.200 0.020 0.000 0.884 409 S HN 0.423 nan 8.310 nan 0.000 0.491 422 S N -0.593 115.103 115.700 -0.007 0.000 2.506 422 S HA 0.108 4.578 4.470 -0.001 0.000 0.230 422 S C 2.270 176.867 174.600 -0.005 0.000 1.066 422 S CA 1.951 60.143 58.200 -0.013 0.000 0.940 422 S CB 0.129 63.325 63.200 -0.006 0.000 0.818 422 S HN 0.713 nan 8.310 nan 0.000 0.518 423 S N 1.782 117.488 115.700 0.011 0.000 2.383 423 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 423 S C 2.097 176.708 174.600 0.018 0.000 1.030 423 S CA 1.644 59.855 58.200 0.019 0.000 1.002 423 S CB -0.598 62.618 63.200 0.027 0.000 0.829 423 S HN 0.619 nan 8.310 nan 0.000 0.467 424 R N 0.709 121.217 120.500 0.014 0.000 2.073 424 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 424 R C 2.526 178.846 176.300 0.034 0.000 1.134 424 R CA 1.778 57.889 56.100 0.018 0.000 0.952 424 R CB -0.392 29.909 30.300 0.001 0.000 0.850 424 R HN 0.439 nan 8.270 nan 0.000 0.433 425 K N 0.227 120.638 120.400 0.018 0.000 2.097 425 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 425 K C 2.113 178.750 176.600 0.063 0.000 1.049 425 K CA 1.287 57.594 56.287 0.033 0.000 0.933 425 K CB -0.155 32.340 32.500 -0.008 0.000 0.717 425 K HN 0.148 nan 8.250 nan 0.000 0.442 426 L N 0.765 122.005 121.223 0.029 0.000 2.017 426 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 426 L C 2.122 179.017 176.870 0.042 0.000 1.073 426 L CA 2.120 56.975 54.840 0.025 0.000 0.745 426 L CB -0.768 41.297 42.059 0.010 0.000 0.894 426 L HN 0.179 nan 8.230 nan 0.000 0.432 427 A N -1.431 121.418 122.820 0.049 0.000 1.933 427 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 427 A C 2.274 179.894 177.584 0.060 0.000 1.175 427 A CA 1.787 53.853 52.037 0.047 0.000 0.628 427 A CB -1.063 17.965 19.000 0.046 0.000 0.814 427 A HN 0.750 nan 8.150 nan 0.000 0.444 428 H N -0.862 118.205 119.070 -0.006 0.000 2.353 428 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 428 H C 1.754 177.076 175.328 -0.009 0.000 1.090 428 H CA 1.758 57.800 56.048 -0.009 0.000 1.327 428 H CB -0.207 29.547 29.762 -0.013 0.000 1.383 428 H HN 0.296 nan 8.280 nan 0.000 0.508 429 L N -0.127 121.086 121.223 -0.017 0.000 2.056 429 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 429 L C 2.265 179.089 176.870 -0.076 0.000 1.078 429 L CA 1.430 56.232 54.840 -0.063 0.000 0.749 429 L CB -1.029 41.041 42.059 0.019 0.000 0.901 429 L HN 0.450 nan 8.230 nan 0.000 0.433 430 L N 0.014 121.216 121.223 -0.035 0.000 2.046 430 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 430 L C 2.323 179.164 176.870 -0.048 0.000 1.077 430 L CA 1.985 56.810 54.840 -0.025 0.000 0.747 430 L CB -1.166 40.894 42.059 0.001 0.000 0.896 430 L HN 0.539 nan 8.230 nan 0.000 0.432 431 N N -0.223 118.435 118.700 -0.070 0.000 2.166 431 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 431 N C 1.727 177.168 175.510 -0.114 0.000 1.019 431 N CA 1.394 54.397 53.050 -0.078 0.000 0.856 431 N CB 0.071 38.511 38.487 -0.078 0.000 0.993 431 N HN 0.515 nan 8.380 nan 0.000 0.426 432 A N 0.775 123.481 122.820 -0.190 0.000 1.898 432 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 432 A C 2.484 180.006 177.584 -0.102 0.000 1.181 432 A CA 1.253 53.179 52.037 -0.184 0.000 0.620 432 A CB -0.714 18.133 19.000 -0.255 0.000 0.819 432 A HN 0.189 nan 8.150 nan 0.000 0.442 433 V N -0.188 119.677 119.914 -0.081 0.000 2.515 433 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 433 V C 2.678 178.760 176.094 -0.021 0.000 1.058 433 V CA 2.318 64.588 62.300 -0.050 0.000 1.064 433 V CB -1.148 30.650 31.823 -0.043 0.000 0.675 433 V HN 0.604 nan 8.190 nan 0.000 0.461 434 T N -0.291 114.251 114.554 -0.020 0.000 2.737 434 T HA -0.215 4.135 4.350 -0.001 0.000 0.265 434 T C 1.726 176.436 174.700 0.017 0.000 1.038 434 T CA 1.836 63.937 62.100 0.002 0.000 1.144 434 T CB -0.370 68.498 68.868 0.000 0.000 0.866 434 T HN 0.608 nan 8.240 nan 0.000 0.434 435 D N 1.168 121.570 120.400 0.002 0.000 2.149 435 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 435 D C 2.129 178.475 176.300 0.075 0.000 0.990 435 D CA 1.197 55.212 54.000 0.025 0.000 0.839 435 D CB -0.226 40.565 40.800 -0.014 0.000 0.948 435 D HN 0.367 nan 8.370 nan 0.000 0.460 436 A N -0.154 122.697 122.820 0.052 0.000 1.897 436 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 436 A C 2.111 179.813 177.584 0.198 0.000 1.181 436 A CA 1.185 53.289 52.037 0.112 0.000 0.620 436 A CB -0.816 18.197 19.000 0.022 0.000 0.821 436 A HN 0.385 nan 8.150 nan 0.000 0.443 437 L N -0.019 121.266 121.223 0.103 0.000 2.046 437 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 437 L C 2.288 179.207 176.870 0.082 0.000 1.077 437 L CA 1.829 56.717 54.840 0.079 0.000 0.747 437 L CB -0.557 41.526 42.059 0.041 0.000 0.896 437 L HN 0.125 nan 8.230 nan 0.000 0.432 438 V N -1.063 118.905 119.914 0.090 0.000 2.407 438 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 438 V C 2.163 178.311 176.094 0.089 0.000 1.055 438 V CA 2.071 64.415 62.300 0.073 0.000 1.049 438 V CB -0.941 30.926 31.823 0.074 0.000 0.662 438 V HN 0.804 nan 8.190 nan 0.000 0.455 439 W N 0.478 121.769 121.300 -0.014 0.000 2.355 439 W HA -0.174 4.485 4.660 -0.001 0.000 0.309 439 W C 2.258 178.771 176.519 -0.010 0.000 1.206 439 W CA 1.980 59.318 57.345 -0.012 0.000 1.284 439 W CB -0.515 28.934 29.460 -0.018 0.000 1.145 439 W HN 0.039 nan 8.180 nan 0.000 0.502 440 V N 1.608 121.476 119.914 -0.077 0.000 2.282 440 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 440 V C 2.263 178.166 176.094 -0.319 0.000 1.057 440 V CA 2.329 64.433 62.300 -0.326 0.000 1.032 440 V CB -0.943 30.859 31.823 -0.035 0.000 0.645 440 V HN 0.256 nan 8.190 nan 0.000 0.447 441 I N 0.285 120.757 120.570 -0.163 0.000 2.252 441 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 441 I C 2.619 178.642 176.117 -0.156 0.000 1.102 441 I CA 1.403 62.632 61.300 -0.119 0.000 1.385 441 I CB -0.581 37.391 38.000 -0.046 0.000 1.064 441 I HN 0.284 nan 8.210 nan 0.000 0.414 442 A N 0.428 123.137 122.820 -0.185 0.000 2.019 442 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 442 A C 2.215 179.659 177.584 -0.232 0.000 1.164 442 A CA 1.653 53.590 52.037 -0.166 0.000 0.644 442 A CB -0.378 18.548 19.000 -0.124 0.000 0.805 442 A HN 0.204 nan 8.150 nan 0.000 0.449 443 K N 0.921 121.078 120.400 -0.405 0.000 2.288 443 K HA -0.061 4.259 4.320 -0.001 0.000 0.201 443 K C 1.993 178.447 176.600 -0.243 0.000 1.048 443 K CA 1.384 57.418 56.287 -0.423 0.000 0.956 443 K CB -0.375 31.652 32.500 -0.787 0.000 0.746 443 K HN 0.571 nan 8.250 nan 0.000 0.461 444 S N -1.233 114.351 115.700 -0.192 0.000 2.507 444 S HA 0.040 4.510 4.470 -0.001 0.000 0.235 444 S C 1.541 176.093 174.600 -0.080 0.000 0.988 444 S CA 0.645 58.777 58.200 -0.114 0.000 0.944 444 S CB -0.485 62.665 63.200 -0.083 0.000 0.762 444 S HN 0.448 nan 8.310 nan 0.000 0.526 445 G N 1.653 110.402 108.800 -0.086 0.000 2.162 445 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 445 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 445 G C 0.153 175.029 174.900 -0.040 0.000 0.976 445 G CA 0.339 45.404 45.100 -0.057 0.000 0.655 445 G HN 0.980 nan 8.290 nan 0.000 0.533 446 I N -0.289 120.258 120.570 -0.040 0.000 3.079 446 I HA 0.668 4.838 4.170 -0.001 0.000 0.295 446 I C 1.130 177.234 176.117 -0.023 0.000 1.094 446 I CA -0.313 60.971 61.300 -0.026 0.000 1.295 446 I CB 0.798 38.785 38.000 -0.021 0.000 1.443 446 I HN 0.391 nan 8.210 nan 0.000 0.607 447 S N 1.916 117.607 115.700 -0.015 0.000 2.569 447 S HA -0.036 4.433 4.470 -0.001 0.000 0.274 447 S C 1.200 175.794 174.600 -0.011 0.000 1.353 447 S CA 0.099 58.292 58.200 -0.011 0.000 1.023 447 S CB 1.236 64.432 63.200 -0.007 0.000 0.876 447 S HN 0.839 nan 8.310 nan 0.000 0.540 448 S N 0.748 116.444 115.700 -0.008 0.000 2.370 448 S HA -0.216 4.254 4.470 -0.001 0.000 0.226 448 S C 1.965 176.563 174.600 -0.002 0.000 1.033 448 S CA 1.747 59.944 58.200 -0.005 0.000 1.011 448 S CB -0.741 62.458 63.200 -0.001 0.000 0.852 448 S HN 0.843 nan 8.310 nan 0.000 0.457 449 Q N 0.724 120.523 119.800 -0.001 0.000 2.084 449 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 449 Q C 2.169 178.169 176.000 0.000 0.000 0.978 449 Q CA 1.743 57.547 55.803 0.000 0.000 0.844 449 Q CB -0.494 28.244 28.738 0.000 0.000 0.898 449 Q HN 0.463 nan 8.270 nan 0.000 0.426 450 Q N -0.118 119.680 119.800 -0.002 0.000 2.224 450 Q HA -0.122 4.218 4.340 -0.001 0.000 0.203 450 Q C 1.986 177.985 176.000 -0.002 0.000 0.970 450 Q CA 1.347 57.149 55.803 -0.002 0.000 0.865 450 Q CB -0.032 28.703 28.738 -0.005 0.000 0.922 450 Q HN 0.623 nan 8.270 nan 0.000 0.445 451 Q N -0.309 119.488 119.800 -0.005 0.000 2.083 451 Q HA -0.053 4.287 4.340 -0.001 0.000 0.198 451 Q C 2.223 178.225 176.000 0.003 0.000 0.969 451 Q CA 1.364 57.163 55.803 -0.007 0.000 0.838 451 Q CB 0.104 28.833 28.738 -0.014 0.000 0.900 451 Q HN 0.235 nan 8.270 nan 0.000 0.436 452 S N 0.767 116.470 115.700 0.005 0.000 2.368 452 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 452 S C 1.830 176.438 174.600 0.013 0.000 1.029 452 S CA 1.204 59.410 58.200 0.010 0.000 0.988 452 S CB -0.187 63.019 63.200 0.009 0.000 0.838 452 S HN 0.250 nan 8.310 nan 0.000 0.462 453 M N 2.050 121.656 119.600 0.010 0.000 2.080 453 M HA -0.047 4.433 4.480 -0.001 0.000 0.260 453 M C 1.997 178.307 176.300 0.017 0.000 1.068 453 M CA 1.534 56.841 55.300 0.011 0.000 1.109 453 M CB -0.447 32.158 32.600 0.007 0.000 1.342 453 M HN 0.144 nan 8.290 nan 0.000 0.405 454 R N -0.528 119.982 120.500 0.017 0.000 2.081 454 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 454 R C 2.130 178.454 176.300 0.039 0.000 1.131 454 R CA 1.769 57.886 56.100 0.027 0.000 0.960 454 R CB -0.648 29.666 30.300 0.023 0.000 0.856 454 R HN 0.445 nan 8.270 nan 0.000 0.436 455 L N 0.768 122.010 121.223 0.032 0.000 2.012 455 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 455 L C 2.257 179.153 176.870 0.044 0.000 1.073 455 L CA 2.306 57.169 54.840 0.038 0.000 0.748 455 L CB -0.756 41.320 42.059 0.029 0.000 0.891 455 L HN 0.267 nan 8.230 nan 0.000 0.431 456 A N -0.692 122.148 122.820 0.035 0.000 1.898 456 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 456 A C 2.110 179.718 177.584 0.040 0.000 1.181 456 A CA 1.733 53.790 52.037 0.034 0.000 0.620 456 A CB -0.762 18.253 19.000 0.024 0.000 0.819 456 A HN 0.610 nan 8.150 nan 0.000 0.442 457 N N 0.183 118.905 118.700 0.036 0.000 2.120 457 N HA -0.089 4.651 4.740 -0.001 0.000 0.188 457 N C 1.706 177.245 175.510 0.048 0.000 1.024 457 N CA 1.326 54.394 53.050 0.029 0.000 0.852 457 N CB -0.446 38.050 38.487 0.015 0.000 1.003 457 N HN 0.512 nan 8.380 nan 0.000 0.424 458 L N 0.677 121.955 121.223 0.091 0.000 2.027 458 L HA -0.086 4.253 4.340 -0.001 0.000 0.206 458 L C 2.305 179.276 176.870 0.168 0.000 1.074 458 L CA 0.797 55.742 54.840 0.175 0.000 0.745 458 L CB -0.494 41.677 42.059 0.187 0.000 0.898 458 L HN 0.113 nan 8.230 nan 0.000 0.433 459 L N -0.909 120.382 121.223 0.113 0.000 2.083 459 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 459 L C 2.686 179.610 176.870 0.089 0.000 1.083 459 L CA 1.337 56.235 54.840 0.097 0.000 0.752 459 L CB -0.388 41.709 42.059 0.065 0.000 0.899 459 L HN 0.347 nan 8.230 nan 0.000 0.433 460 M N -0.666 118.978 119.600 0.074 0.000 2.213 460 M HA -0.201 4.279 4.480 -0.001 0.000 0.263 460 M C 2.198 178.567 176.300 0.116 0.000 1.062 460 M CA 1.512 56.853 55.300 0.068 0.000 1.105 460 M CB -0.278 32.360 32.600 0.062 0.000 1.385 460 M HN 0.278 nan 8.290 nan 0.000 0.417 461 L N 0.030 121.325 121.223 0.120 0.000 2.275 461 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 461 L C 2.187 179.180 176.870 0.205 0.000 1.119 461 L CA 0.620 55.541 54.840 0.136 0.000 0.790 461 L CB -0.537 41.358 42.059 -0.274 0.000 0.919 461 L HN 0.358 nan 8.230 nan 0.000 0.443 462 L N -1.045 120.289 121.223 0.186 0.000 2.127 462 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 462 L C 2.600 179.523 176.870 0.088 0.000 1.089 462 L CA 0.947 55.886 54.840 0.166 0.000 0.757 462 L CB -0.500 41.634 42.059 0.124 0.000 0.899 462 L HN 0.210 nan 8.230 nan 0.000 0.434 463 S N -1.593 114.105 115.700 -0.003 0.000 2.402 463 S HA -0.134 4.336 4.470 -0.001 0.000 0.229 463 S C 1.800 176.316 174.600 -0.140 0.000 1.021 463 S CA 0.725 58.856 58.200 -0.115 0.000 0.974 463 S CB -0.312 62.742 63.200 -0.243 0.000 0.800 463 S HN 0.487 nan 8.310 nan 0.000 0.484 464 H N 0.153 119.270 119.070 0.078 0.000 2.436 464 H HA 0.131 4.687 4.556 -0.000 0.000 0.294 464 H C 2.187 177.580 175.328 0.109 0.000 1.048 464 H CA 0.997 57.104 56.048 0.099 0.000 1.353 464 H CB -0.246 29.534 29.762 0.029 0.000 1.414 464 H HN 0.250 nan 8.280 nan 0.000 0.536 465 V N 1.102 121.142 119.914 0.210 0.000 2.379 465 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 465 V C 2.678 178.838 176.094 0.110 0.000 1.044 465 V CA 1.599 64.002 62.300 0.171 0.000 1.036 465 V CB -0.367 31.575 31.823 0.198 0.000 0.664 465 V HN 0.190 nan 8.190 nan 0.000 0.453 466 R N -0.018 120.542 120.500 0.100 0.000 2.081 466 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 466 R C 2.360 178.727 176.300 0.111 0.000 1.131 466 R CA 2.087 58.232 56.100 0.075 0.000 0.960 466 R CB -0.893 29.439 30.300 0.054 0.000 0.856 466 R HN 0.732 nan 8.270 nan 0.000 0.436 467 H N -0.958 118.115 119.070 0.004 0.000 2.353 467 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 467 H C 1.575 176.918 175.328 0.025 0.000 1.090 467 H CA 1.266 57.320 56.048 0.009 0.000 1.327 467 H CB 0.079 29.846 29.762 0.008 0.000 1.383 467 H HN 0.382 nan 8.280 nan 0.000 0.508 468 A N 0.459 123.261 122.820 -0.030 0.000 1.930 468 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 468 A C 2.648 180.204 177.584 -0.047 0.000 1.175 468 A CA 1.610 53.587 52.037 -0.101 0.000 0.627 468 A CB -0.700 18.283 19.000 -0.029 0.000 0.815 468 A HN 0.656 nan 8.150 nan 0.000 0.443 469 S N 0.124 115.809 115.700 -0.025 0.000 2.387 469 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 469 S C 1.639 176.180 174.600 -0.098 0.000 1.026 469 S CA 1.357 59.507 58.200 -0.083 0.000 0.972 469 S CB -0.894 62.240 63.200 -0.109 0.000 0.814 469 S HN 0.692 nan 8.310 nan 0.000 0.477 470 N N 1.436 120.124 118.700 -0.021 0.000 2.120 470 N HA -0.056 4.684 4.740 -0.001 0.000 0.188 470 N C 1.518 177.038 175.510 0.016 0.000 1.024 470 N CA 1.246 54.304 53.050 0.013 0.000 0.852 470 N CB -0.036 38.509 38.487 0.096 0.000 1.003 470 N HN 0.273 nan 8.380 nan 0.000 0.424 471 K N 0.387 120.796 120.400 0.015 0.000 2.217 471 K HA 0.034 4.353 4.320 -0.001 0.000 0.202 471 K C 1.976 178.590 176.600 0.022 0.000 1.051 471 K CA 0.601 56.900 56.287 0.019 0.000 0.952 471 K CB -0.716 31.767 32.500 -0.028 0.000 0.736 471 K HN 0.216 nan 8.250 nan 0.000 0.453 472 G N 1.039 109.830 108.800 -0.015 0.000 2.408 472 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 472 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 472 G C 1.538 176.435 174.900 -0.005 0.000 1.150 472 G CA 0.353 45.448 45.100 -0.008 0.000 0.776 472 G HN 0.103 nan 8.290 nan 0.000 0.542 473 M N 0.318 119.867 119.600 -0.085 0.000 2.200 473 M HA 0.028 4.508 4.480 -0.001 0.000 0.265 473 M C 2.307 178.616 176.300 0.014 0.000 1.066 473 M CA 1.026 56.266 55.300 -0.100 0.000 1.127 473 M CB -0.682 31.764 32.600 -0.257 0.000 1.379 473 M HN 0.439 nan 8.290 nan 0.000 0.420 474 E N -0.532 119.688 120.200 0.034 0.000 2.077 474 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 474 E C 2.131 178.768 176.600 0.062 0.000 0.989 474 E CA 1.133 57.565 56.400 0.053 0.000 0.800 474 E CB -0.109 29.625 29.700 0.056 0.000 0.746 474 E HN 0.463 nan 8.360 nan 0.000 0.452 475 H N 0.306 119.379 119.070 0.005 0.000 2.357 475 H HA -0.124 4.432 4.556 -0.001 0.000 0.301 475 H C 2.300 177.640 175.328 0.020 0.000 1.082 475 H CA 1.505 57.556 56.048 0.004 0.000 1.342 475 H CB 0.002 29.758 29.762 -0.010 0.000 1.389 475 H HN 0.260 nan 8.280 nan 0.000 0.511 476 L N 0.864 122.200 121.223 0.188 0.000 2.046 476 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 476 L C 2.492 179.421 176.870 0.099 0.000 1.077 476 L CA 1.230 56.166 54.840 0.160 0.000 0.747 476 L CB -0.982 41.184 42.059 0.180 0.000 0.896 476 L HN 0.233 nan 8.230 nan 0.000 0.432 477 L N 0.170 121.442 121.223 0.081 0.000 2.042 477 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 477 L C 2.286 179.170 176.870 0.022 0.000 1.076 477 L CA 2.073 56.952 54.840 0.065 0.000 0.749 477 L CB -1.166 40.933 42.059 0.066 0.000 0.893 477 L HN 0.514 nan 8.230 nan 0.000 0.432 478 N N -1.103 117.583 118.700 -0.024 0.000 2.188 478 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 478 N C 1.695 177.167 175.510 -0.064 0.000 1.018 478 N CA 1.634 54.643 53.050 -0.068 0.000 0.858 478 N CB -0.086 38.312 38.487 -0.148 0.000 0.989 478 N HN 0.255 nan 8.380 nan 0.000 0.426 479 M N 0.634 120.200 119.600 -0.056 0.000 2.229 479 M HA -0.085 4.395 4.480 -0.001 0.000 0.264 479 M C 2.026 178.335 176.300 0.015 0.000 1.063 479 M CA 1.067 56.358 55.300 -0.014 0.000 1.114 479 M CB -0.900 31.725 32.600 0.042 0.000 1.387 479 M HN 0.297 nan 8.290 nan 0.000 0.420 480 K N 0.264 120.683 120.400 0.032 0.000 2.002 480 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 480 K C 2.039 178.649 176.600 0.017 0.000 1.048 480 K CA 1.862 58.170 56.287 0.035 0.000 0.930 480 K CB -0.146 32.385 32.500 0.053 0.000 0.714 480 K HN 0.314 nan 8.250 nan 0.000 0.438 481 C N 1.436 120.744 119.300 0.013 0.000 2.403 481 C HA -0.060 4.400 4.460 -0.001 0.000 0.282 481 C C 2.180 177.169 174.990 -0.002 0.000 1.297 481 C CA 0.942 59.963 59.018 0.006 0.000 1.785 481 C CB -0.674 27.068 27.740 0.003 0.000 1.963 481 C HN 0.492 nan 8.230 nan 0.000 0.507 482 K N -0.081 120.314 120.400 -0.008 0.000 2.367 482 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 482 K C 0.279 176.875 176.600 -0.006 0.000 1.027 482 K CA 0.054 56.334 56.287 -0.011 0.000 1.075 482 K CB -0.123 32.364 32.500 -0.021 0.000 0.845 482 K HN 0.452 nan 8.250 nan 0.000 0.529 483 N N 0.012 118.711 118.700 -0.003 0.000 2.721 483 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 483 N C 0.405 175.913 175.510 -0.003 0.000 1.072 483 N CA 0.304 53.351 53.050 -0.005 0.000 0.710 483 N CB -1.263 37.218 38.487 -0.010 0.000 0.993 483 N HN -0.041 nan 8.380 nan 0.000 0.547 484 V N -1.022 118.894 119.914 0.004 0.000 2.719 484 V HA -0.020 4.099 4.120 -0.001 0.000 0.252 484 V C 0.966 177.073 176.094 0.021 0.000 1.065 484 V CA 1.485 63.791 62.300 0.011 0.000 1.086 484 V CB 0.116 31.947 31.823 0.014 0.000 0.700 484 V HN 0.372 nan 8.190 nan 0.000 0.467 485 V N -1.596 118.334 119.914 0.027 0.000 2.680 485 V HA 0.619 4.739 4.120 -0.001 0.000 0.309 485 V C -2.742 173.350 176.094 -0.003 0.000 1.052 485 V CA -2.570 59.755 62.300 0.041 0.000 0.908 485 V CB 1.539 33.417 31.823 0.092 0.000 1.001 485 V HN 0.089 nan 8.190 nan 0.000 0.431 486 P HA 0.214 nan 4.420 nan 0.000 0.271 486 P C -0.239 176.901 177.300 -0.267 0.000 1.226 486 P CA 0.110 63.077 63.100 -0.221 0.000 0.765 486 P CB 1.449 32.926 31.700 -0.371 0.000 0.835 487 V N 2.837 122.659 119.914 -0.154 0.000 2.304 487 V HA 0.309 4.429 4.120 -0.001 0.000 0.269 487 V C -0.182 175.881 176.094 -0.051 0.000 1.036 487 V CA -1.143 61.149 62.300 -0.013 0.000 0.840 487 V CB -1.033 30.827 31.823 0.062 0.000 1.036 487 V HN 0.275 nan 8.190 nan 0.000 0.466 488 Y N 3.278 123.569 120.300 -0.014 0.000 3.032 488 Y HA -0.102 4.447 4.550 -0.001 0.000 0.344 488 Y C 1.706 177.581 175.900 -0.042 0.000 1.273 488 Y CA 0.796 58.880 58.100 -0.027 0.000 1.588 488 Y CB -0.072 38.369 38.460 -0.031 0.000 1.209 488 Y HN 0.705 nan 8.280 nan 0.000 0.597 489 D N 1.498 121.937 120.400 0.065 0.000 2.268 489 D HA -0.268 4.371 4.640 -0.001 0.000 0.189 489 D C 2.011 178.311 176.300 -0.001 0.000 1.010 489 D CA 1.961 55.974 54.000 0.021 0.000 0.862 489 D CB -0.216 40.591 40.800 0.013 0.000 0.943 489 D HN 0.587 nan 8.370 nan 0.000 0.451 490 L N -0.031 121.184 121.223 -0.012 0.000 2.109 490 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 490 L C 2.058 178.834 176.870 -0.156 0.000 1.086 490 L CA 1.148 55.941 54.840 -0.079 0.000 0.760 490 L CB -0.616 41.388 42.059 -0.092 0.000 0.910 490 L HN 0.062 nan 8.230 nan 0.000 0.437 491 L N -0.930 120.220 121.223 -0.121 0.000 2.046 491 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 491 L C 2.312 179.098 176.870 -0.141 0.000 1.077 491 L CA 1.833 56.549 54.840 -0.208 0.000 0.747 491 L CB -0.860 41.176 42.059 -0.038 0.000 0.896 491 L HN 0.376 nan 8.230 nan 0.000 0.432 492 L N -0.150 121.057 121.223 -0.026 0.000 2.017 492 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 492 L C 2.506 179.373 176.870 -0.005 0.000 1.073 492 L CA 2.242 57.087 54.840 0.009 0.000 0.745 492 L CB -0.909 41.160 42.059 0.017 0.000 0.894 492 L HN 0.576 nan 8.230 nan 0.000 0.432 493 E N -1.072 119.107 120.200 -0.035 0.000 2.051 493 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 493 E C 2.086 178.668 176.600 -0.030 0.000 0.991 493 E CA 1.519 57.905 56.400 -0.022 0.000 0.799 493 E CB -0.052 29.628 29.700 -0.032 0.000 0.748 493 E HN 0.423 nan 8.360 nan 0.000 0.449 494 M N 0.450 119.956 119.600 -0.156 0.000 2.159 494 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 494 M C 2.441 178.793 176.300 0.087 0.000 1.063 494 M CA 0.867 56.015 55.300 -0.252 0.000 1.110 494 M CB -0.987 31.044 32.600 -0.947 0.000 1.374 494 M HN 0.265 nan 8.290 nan 0.000 0.411 495 L N 1.221 122.509 121.223 0.109 0.000 2.005 495 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 495 L C 2.003 179.037 176.870 0.273 0.000 1.072 495 L CA 1.871 56.920 54.840 0.349 0.000 0.744 495 L CB -0.964 41.247 42.059 0.254 0.000 0.895 495 L HN 0.217 nan 8.230 nan 0.000 0.433 496 N N 0.395 119.194 118.700 0.165 0.000 2.084 496 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 496 N C 1.841 177.443 175.510 0.154 0.000 1.030 496 N CA 1.681 54.813 53.050 0.137 0.000 0.849 496 N CB -0.567 37.972 38.487 0.086 0.000 1.012 496 N HN 0.547 nan 8.380 nan 0.000 0.423 497 A N 1.226 124.138 122.820 0.154 0.000 1.883 497 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 497 A C 2.158 179.860 177.584 0.197 0.000 1.186 497 A CA 1.569 53.694 52.037 0.147 0.000 0.624 497 A CB -1.026 18.049 19.000 0.124 0.000 0.822 497 A HN 0.435 nan 8.150 nan 0.000 0.444 498 H N 0.153 119.346 119.070 0.205 0.000 2.290 498 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 498 H C 2.120 177.530 175.328 0.138 0.000 1.087 498 H CA 2.250 58.424 56.048 0.211 0.000 1.291 498 H CB -0.379 29.588 29.762 0.343 0.000 1.369 498 H HN 0.198 nan 8.280 nan 0.000 0.492 499 V N 1.916 122.052 119.914 0.370 0.000 2.255 499 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 499 V C 2.017 178.186 176.094 0.125 0.000 1.051 499 V CA 1.286 63.734 62.300 0.245 0.000 1.018 499 V CB -0.825 31.114 31.823 0.192 0.000 0.641 499 V HN 0.206 nan 8.190 nan 0.000 0.445 500 L N 0.000 121.289 121.223 0.110 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 500 L CA 0.000 54.883 54.840 0.072 0.000 0.813 500 L CB 0.000 42.103 42.059 0.074 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502