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 1yy4_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 EMLNA 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 0.000 176.801 176.870 -0.115 0.000 1.165 263 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 263 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 264 S N 4.221 119.831 115.700 -0.151 0.000 2.584 264 S HA 0.475 4.945 4.470 0.000 0.000 0.270 264 S C -1.817 172.585 174.600 -0.331 0.000 1.346 264 S CA -0.239 57.822 58.200 -0.232 0.000 1.018 264 S CB 0.853 63.900 63.200 -0.256 0.000 0.899 264 S HN 0.620 nan 8.310 nan 0.000 0.542 265 P HA -0.132 nan 4.420 nan 0.000 0.216 265 P C 1.412 178.266 177.300 -0.744 0.000 1.150 265 P CA 1.530 64.321 63.100 -0.515 0.000 0.843 265 P CB 0.023 31.392 31.700 -0.552 0.000 0.787 266 E N -0.335 119.138 120.200 -1.211 0.000 2.110 266 E HA -0.223 4.127 4.350 0.000 0.000 0.193 266 E C 1.943 178.299 176.600 -0.407 0.000 0.988 266 E CA 1.020 56.761 56.400 -1.098 0.000 0.804 266 E CB -0.282 28.871 29.700 -0.912 0.000 0.745 266 E HN 0.234 nan 8.360 nan 0.000 0.458 267 Q N -0.076 119.532 119.800 -0.320 0.000 2.245 267 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 267 Q C 2.254 178.169 176.000 -0.141 0.000 0.955 267 Q CA 0.603 56.301 55.803 -0.174 0.000 0.870 267 Q CB 0.007 28.659 28.738 -0.143 0.000 0.945 267 Q HN 0.317 nan 8.270 nan 0.000 0.461 268 L N 0.084 121.203 121.223 -0.174 0.000 2.131 268 L HA -0.060 4.280 4.340 0.000 0.000 0.206 268 L C 2.026 178.838 176.870 -0.097 0.000 1.087 268 L CA 1.132 55.897 54.840 -0.125 0.000 0.767 268 L CB -0.294 41.686 42.059 -0.132 0.000 0.917 268 L HN -0.121 nan 8.230 nan 0.000 0.441 269 V N -0.707 119.148 119.914 -0.098 0.000 2.548 269 V HA -0.208 3.912 4.120 0.000 0.000 0.249 269 V C 2.485 178.559 176.094 -0.033 0.000 1.055 269 V CA 1.094 63.371 62.300 -0.037 0.000 1.065 269 V CB -0.491 31.372 31.823 0.066 0.000 0.681 269 V HN 0.319 nan 8.190 nan 0.000 0.462 270 L N 0.101 121.302 121.223 -0.036 0.000 1.994 270 L HA -0.164 4.176 4.340 0.000 0.000 0.208 270 L C 2.760 179.620 176.870 -0.017 0.000 1.071 270 L CA 2.581 57.412 54.840 -0.014 0.000 0.745 270 L CB -1.364 40.683 42.059 -0.020 0.000 0.892 270 L HN 0.418 nan 8.230 nan 0.000 0.431 271 T N -1.285 113.248 114.554 -0.034 0.000 2.849 271 T HA -0.162 4.188 4.350 0.000 0.000 0.270 271 T C 1.977 176.663 174.700 -0.023 0.000 1.066 271 T CA 1.139 63.221 62.100 -0.030 0.000 1.130 271 T CB -0.110 68.731 68.868 -0.046 0.000 0.864 271 T HN 0.217 nan 8.240 nan 0.000 0.481 272 L N 0.172 121.376 121.223 -0.032 0.000 2.109 272 L HA 0.048 4.388 4.340 0.000 0.000 0.207 272 L C 2.497 179.380 176.870 0.022 0.000 1.086 272 L CA 0.799 55.633 54.840 -0.010 0.000 0.760 272 L CB -0.530 41.502 42.059 -0.044 0.000 0.910 272 L HN 0.313 nan 8.230 nan 0.000 0.437 273 L N -0.224 120.994 121.223 -0.009 0.000 2.131 273 L HA -0.164 4.176 4.340 0.000 0.000 0.210 273 L C 2.402 179.312 176.870 0.067 0.000 1.092 273 L CA 1.741 56.590 54.840 0.016 0.000 0.759 273 L CB -0.455 41.619 42.059 0.024 0.000 0.903 273 L HN 0.150 nan 8.230 nan 0.000 0.435 274 E N -0.274 119.957 120.200 0.051 0.000 2.358 274 E HA 0.045 4.395 4.350 0.000 0.000 0.195 274 E C 2.022 178.668 176.600 0.077 0.000 1.010 274 E CA 0.895 57.328 56.400 0.055 0.000 0.856 274 E CB -0.093 29.625 29.700 0.030 0.000 0.795 274 E HN 0.621 nan 8.360 nan 0.000 0.504 275 A N 0.822 123.704 122.820 0.104 0.000 2.178 275 A HA -0.016 4.304 4.320 0.000 0.000 0.211 275 A C 0.898 178.683 177.584 0.334 0.000 1.157 275 A CA -0.070 52.073 52.037 0.176 0.000 0.780 275 A CB 0.075 19.131 19.000 0.092 0.000 0.828 275 A HN -0.083 nan 8.150 nan 0.000 0.476 276 E N 2.039 122.371 120.200 0.221 0.000 2.694 276 E HA 0.057 4.407 4.350 0.000 0.000 0.250 276 E C -2.091 174.579 176.600 0.117 0.000 0.963 276 E CA -1.094 55.396 56.400 0.149 0.000 0.949 276 E CB 0.345 30.135 29.700 0.150 0.000 0.911 276 E HN 0.406 nan 8.360 nan 0.000 0.500 277 P HA 0.203 nan 4.420 nan 0.000 0.274 277 P C -2.353 174.930 177.300 -0.029 0.000 1.237 277 P CA -1.110 61.997 63.100 0.012 0.000 0.793 277 P CB -0.068 31.625 31.700 -0.012 0.000 0.977 278 P HA 0.140 nan 4.420 nan 0.000 0.274 278 P C -0.260 177.029 177.300 -0.018 0.000 1.246 278 P CA -0.153 62.883 63.100 -0.107 0.000 0.795 278 P CB 0.435 32.021 31.700 -0.191 0.000 1.006 279 H N -0.688 118.319 119.070 -0.105 0.000 2.848 279 H HA 0.213 4.769 4.556 0.000 0.000 0.317 279 H C -0.082 175.202 175.328 -0.073 0.000 1.046 279 H CA -0.801 55.204 56.048 -0.072 0.000 1.470 279 H CB 0.581 30.317 29.762 -0.043 0.000 1.483 279 H HN 0.091 nan 8.280 nan 0.000 0.548 280 V N 5.621 125.568 119.914 0.055 0.000 2.483 280 V HA 0.199 4.319 4.120 0.000 0.000 0.295 280 V C -0.177 175.956 176.094 0.064 0.000 1.035 280 V CA -0.717 61.620 62.300 0.062 0.000 0.896 280 V CB 1.396 33.274 31.823 0.092 0.000 0.986 280 V HN 0.400 nan 8.190 nan 0.000 0.447 281 L N 4.591 125.857 121.223 0.072 0.000 2.319 281 L HA 0.579 4.919 4.340 0.000 0.000 0.267 281 L C 0.559 177.468 176.870 0.066 0.000 1.011 281 L CA -0.241 54.636 54.840 0.063 0.000 0.818 281 L CB 1.743 43.836 42.059 0.057 0.000 1.316 281 L HN 0.700 nan 8.230 nan 0.000 0.432 282 I N -2.571 118.037 120.570 0.064 0.000 3.941 282 I HA 0.306 4.476 4.170 0.000 0.000 0.335 282 I C 0.133 176.287 176.117 0.061 0.000 1.402 282 I CA -0.210 61.127 61.300 0.063 0.000 1.112 282 I CB 0.274 38.312 38.000 0.064 0.000 1.043 282 I HN 0.587 nan 8.210 nan 0.000 0.395 283 S N 1.896 117.628 115.700 0.055 0.000 3.628 283 S HA -0.223 4.248 4.470 0.000 0.000 0.373 283 S C 0.305 174.929 174.600 0.040 0.000 0.968 283 S CA 0.660 58.886 58.200 0.044 0.000 1.215 283 S CB -1.419 61.807 63.200 0.043 0.000 0.912 283 S HN 0.821 nan 8.310 nan 0.000 0.495 284 R N 1.113 121.639 120.500 0.042 0.000 2.360 284 R HA 0.447 4.787 4.340 0.000 0.000 0.318 284 R C -2.987 173.315 176.300 0.003 0.000 0.950 284 R CA -1.997 54.120 56.100 0.027 0.000 0.837 284 R CB 0.812 31.146 30.300 0.057 0.000 1.165 284 R HN 0.018 nan 8.270 nan 0.000 0.458 285 P HA 0.046 nan 4.420 nan 0.000 0.268 285 P C -0.754 176.508 177.300 -0.064 0.000 1.205 285 P CA -0.023 63.059 63.100 -0.030 0.000 0.771 285 P CB 0.890 32.572 31.700 -0.030 0.000 0.858 286 S N 1.443 117.114 115.700 -0.048 0.000 2.673 286 S HA 0.338 4.808 4.470 0.000 0.000 0.308 286 S C 0.188 174.718 174.600 -0.117 0.000 1.246 286 S CA 0.600 58.761 58.200 -0.066 0.000 1.077 286 S CB -0.711 62.472 63.200 -0.028 0.000 0.814 286 S HN 0.665 nan 8.310 nan 0.000 0.503 287 A N 5.097 127.791 122.820 -0.210 0.000 2.590 287 A HA 0.627 4.947 4.320 0.000 0.000 0.296 287 A C -3.174 174.183 177.584 -0.379 0.000 1.050 287 A CA -1.458 50.435 52.037 -0.239 0.000 0.697 287 A CB 0.329 19.194 19.000 -0.225 0.000 1.277 287 A HN 0.523 nan 8.150 nan 0.000 0.411 288 P HA 0.390 nan 4.420 nan 0.000 0.267 288 P C -0.873 176.270 177.300 -0.262 0.000 1.200 288 P CA 0.477 63.489 63.100 -0.147 0.000 0.772 288 P CB 0.067 31.738 31.700 -0.049 0.000 0.855 289 F N 0.722 120.676 119.950 0.007 0.000 2.394 289 F HA 0.324 4.851 4.527 0.000 0.000 0.340 289 F C 1.514 177.314 175.800 -0.000 0.000 1.105 289 F CA 0.002 58.004 58.000 0.002 0.000 1.124 289 F CB 0.855 39.857 39.000 0.003 0.000 1.145 289 F HN 0.262 nan 8.300 nan 0.000 0.505 290 T N -1.654 113.002 114.554 0.171 0.000 2.855 290 T HA 0.293 4.643 4.350 0.000 0.000 0.275 290 T C 0.928 175.691 174.700 0.104 0.000 1.022 290 T CA -0.479 61.681 62.100 0.099 0.000 0.977 290 T CB 1.114 70.013 68.868 0.053 0.000 1.559 290 T HN 0.679 nan 8.240 nan 0.000 0.600 291 E N -0.088 120.149 120.200 0.061 0.000 2.060 291 E HA 0.084 4.434 4.350 0.000 0.000 0.189 291 E C 2.299 178.931 176.600 0.053 0.000 0.974 291 E CA 0.702 57.128 56.400 0.044 0.000 0.808 291 E CB -0.454 29.262 29.700 0.028 0.000 0.768 291 E HN 0.696 nan 8.360 nan 0.000 0.453 292 A N 0.451 123.303 122.820 0.053 0.000 1.968 292 A HA -0.095 4.225 4.320 0.000 0.000 0.217 292 A C 2.252 179.881 177.584 0.076 0.000 1.169 292 A CA 1.535 53.606 52.037 0.056 0.000 0.638 292 A CB -0.546 18.479 19.000 0.043 0.000 0.812 292 A HN 0.306 nan 8.150 nan 0.000 0.446 293 S N -1.189 114.566 115.700 0.091 0.000 2.428 293 S HA -0.094 4.376 4.470 0.000 0.000 0.230 293 S C 2.009 176.735 174.600 0.211 0.000 1.014 293 S CA 1.436 59.711 58.200 0.125 0.000 0.957 293 S CB -0.383 62.872 63.200 0.092 0.000 0.784 293 S HN 0.599 nan 8.310 nan 0.000 0.499 294 M N 0.070 119.788 119.600 0.198 0.000 2.160 294 M HA 0.051 4.531 4.480 0.000 0.000 0.264 294 M C 1.828 178.126 176.300 -0.002 0.000 1.073 294 M CA 1.245 56.609 55.300 0.106 0.000 1.142 294 M CB -0.135 32.466 32.600 0.002 0.000 1.358 294 M HN 0.282 nan 8.290 nan 0.000 0.422 295 M N 0.518 120.131 119.600 0.021 0.000 2.229 295 M HA -0.150 4.330 4.480 0.000 0.000 0.264 295 M C 2.217 178.549 176.300 0.053 0.000 1.063 295 M CA 1.539 56.852 55.300 0.021 0.000 1.114 295 M CB -1.128 31.504 32.600 0.053 0.000 1.387 295 M HN 0.558 nan 8.290 nan 0.000 0.420 296 M N -0.958 118.694 119.600 0.087 0.000 2.200 296 M HA 0.024 4.504 4.480 0.000 0.000 0.265 296 M C 2.013 178.367 176.300 0.090 0.000 1.066 296 M CA 1.831 57.212 55.300 0.134 0.000 1.127 296 M CB -1.131 31.553 32.600 0.141 0.000 1.379 296 M HN -0.070 nan 8.290 nan 0.000 0.420 297 S N 1.150 116.891 115.700 0.068 0.000 2.368 297 S HA 0.034 4.504 4.470 0.000 0.000 0.225 297 S C 1.940 176.509 174.600 -0.053 0.000 1.030 297 S CA 1.625 59.849 58.200 0.040 0.000 0.999 297 S CB -0.657 62.607 63.200 0.106 0.000 0.844 297 S HN 0.582 nan 8.310 nan 0.000 0.459 298 L N 1.215 122.374 121.223 -0.106 0.000 2.093 298 L HA -0.104 4.236 4.340 0.000 0.000 0.208 298 L C 2.907 179.726 176.870 -0.085 0.000 1.085 298 L CA 1.594 56.347 54.840 -0.145 0.000 0.755 298 L CB -1.122 40.822 42.059 -0.192 0.000 0.904 298 L HN 0.491 nan 8.230 nan 0.000 0.435 299 T N -3.118 111.383 114.554 -0.088 0.000 2.942 299 T HA -0.171 4.179 4.350 0.000 0.000 0.265 299 T C 1.861 176.210 174.700 -0.584 0.000 1.062 299 T CA 0.741 62.734 62.100 -0.178 0.000 1.139 299 T CB -0.066 68.799 68.868 -0.004 0.000 0.883 299 T HN 0.189 nan 8.240 nan 0.000 0.468 300 K N 0.233 120.326 120.400 -0.513 0.000 2.155 300 K HA 0.058 4.378 4.320 0.000 0.000 0.203 300 K C 2.199 178.620 176.600 -0.299 0.000 1.052 300 K CA 0.847 56.772 56.287 -0.603 0.000 0.948 300 K CB -0.225 32.216 32.500 -0.098 0.000 0.728 300 K HN 0.325 nan 8.250 nan 0.000 0.448 301 L N 0.860 121.991 121.223 -0.154 0.000 2.044 301 L HA 0.040 4.380 4.340 0.000 0.000 0.205 301 L C 2.180 179.032 176.870 -0.030 0.000 1.075 301 L CA 1.933 56.746 54.840 -0.046 0.000 0.747 301 L CB -0.689 41.374 42.059 0.008 0.000 0.903 301 L HN 0.146 nan 8.230 nan 0.000 0.435 302 A N -0.566 122.230 122.820 -0.040 0.000 1.908 302 A HA -0.304 4.016 4.320 0.000 0.000 0.218 302 A C 2.073 179.634 177.584 -0.038 0.000 1.181 302 A CA 2.008 54.064 52.037 0.032 0.000 0.627 302 A CB -1.137 17.924 19.000 0.103 0.000 0.818 302 A HN 0.636 nan 8.150 nan 0.000 0.445 303 D N -0.758 119.536 120.400 -0.176 0.000 2.117 303 D HA -0.149 4.491 4.640 0.000 0.000 0.197 303 D C 1.976 178.217 176.300 -0.098 0.000 0.987 303 D CA 1.664 55.556 54.000 -0.180 0.000 0.829 303 D CB -0.053 40.559 40.800 -0.314 0.000 0.961 303 D HN 0.465 nan 8.370 nan 0.000 0.460 304 K N 0.092 120.448 120.400 -0.073 0.000 2.002 304 K HA -0.124 4.196 4.320 0.000 0.000 0.209 304 K C 2.247 178.862 176.600 0.025 0.000 1.048 304 K CA 1.257 57.529 56.287 -0.024 0.000 0.930 304 K CB -0.138 32.388 32.500 0.043 0.000 0.714 304 K HN 0.296 nan 8.250 nan 0.000 0.438 305 E N 1.014 121.271 120.200 0.096 0.000 2.160 305 E HA -0.191 4.159 4.350 0.000 0.000 0.195 305 E C 2.104 178.769 176.600 0.107 0.000 0.991 305 E CA 0.853 57.345 56.400 0.154 0.000 0.810 305 E CB -0.149 29.618 29.700 0.112 0.000 0.742 305 E HN 0.254 nan 8.360 nan 0.000 0.466 306 L N 0.493 121.740 121.223 0.039 0.000 2.042 306 L HA -0.202 4.138 4.340 0.000 0.000 0.210 306 L C 2.481 179.347 176.870 -0.006 0.000 1.076 306 L CA 0.847 55.691 54.840 0.006 0.000 0.749 306 L CB -0.371 41.623 42.059 -0.109 0.000 0.893 306 L HN 0.061 nan 8.230 nan 0.000 0.432 307 V N -1.020 118.853 119.914 -0.069 0.000 2.343 307 V HA -0.303 3.817 4.120 0.000 0.000 0.247 307 V C 2.453 178.497 176.094 -0.082 0.000 1.051 307 V CA 1.631 63.861 62.300 -0.116 0.000 1.036 307 V CB -0.829 30.858 31.823 -0.225 0.000 0.654 307 V HN 0.466 nan 8.190 nan 0.000 0.451 308 H N -1.128 117.975 119.070 0.055 0.000 2.457 308 H HA -0.032 4.524 4.556 0.000 0.000 0.294 308 H C 2.168 177.570 175.328 0.122 0.000 1.064 308 H CA 1.678 57.772 56.048 0.077 0.000 1.330 308 H CB -0.131 29.667 29.762 0.059 0.000 1.395 308 H HN 0.374 nan 8.280 nan 0.000 0.541 309 M N 0.336 120.070 119.600 0.223 0.000 2.175 309 M HA -0.126 4.354 4.480 0.000 0.000 0.264 309 M C 1.599 178.080 176.300 0.302 0.000 1.063 309 M CA 1.030 56.494 55.300 0.274 0.000 1.119 309 M CB 0.136 32.861 32.600 0.207 0.000 1.377 309 M HN 0.054 nan 8.290 nan 0.000 0.415 310 I N -0.240 120.432 120.570 0.170 0.000 2.179 310 I HA -0.227 3.943 4.170 0.000 0.000 0.242 310 I C 2.368 178.545 176.117 0.101 0.000 1.088 310 I CA 1.298 62.667 61.300 0.115 0.000 1.357 310 I CB -1.875 36.170 38.000 0.075 0.000 1.051 310 I HN 0.266 nan 8.210 nan 0.000 0.409 311 S N 0.216 115.993 115.700 0.129 0.000 2.368 311 S HA -0.232 4.238 4.470 0.000 0.000 0.225 311 S C 1.650 176.320 174.600 0.118 0.000 1.030 311 S CA 1.480 59.751 58.200 0.119 0.000 0.999 311 S CB -0.559 62.731 63.200 0.149 0.000 0.844 311 S HN 0.634 nan 8.310 nan 0.000 0.459 312 W N 2.757 124.048 121.300 -0.016 0.000 2.315 312 W HA -0.260 4.400 4.660 0.000 0.000 0.323 312 W C 2.436 178.866 176.519 -0.149 0.000 1.233 312 W CA 1.661 58.970 57.345 -0.060 0.000 1.267 312 W CB -1.048 28.380 29.460 -0.053 0.000 1.160 312 W HN 0.222 nan 8.180 nan 0.000 0.474 313 A N 0.750 123.172 122.820 -0.663 0.000 1.908 313 A HA -0.260 4.060 4.320 0.000 0.000 0.218 313 A C 1.971 179.064 177.584 -0.818 0.000 1.181 313 A CA 2.288 53.553 52.037 -1.287 0.000 0.627 313 A CB -0.897 17.262 19.000 -1.402 0.000 0.818 313 A HN 0.470 nan 8.150 nan 0.000 0.445 314 K N -0.265 119.957 120.400 -0.297 0.000 2.281 314 K HA -0.114 4.206 4.320 0.000 0.000 0.203 314 K C 1.408 177.979 176.600 -0.048 0.000 1.046 314 K CA 1.375 57.670 56.287 0.014 0.000 0.938 314 K CB -0.109 32.430 32.500 0.066 0.000 0.737 314 K HN 0.426 nan 8.250 nan 0.000 0.458 315 K N 0.585 120.891 120.400 -0.157 0.000 2.404 315 K HA 0.142 4.462 4.320 0.000 0.000 0.194 315 K C 0.140 176.632 176.600 -0.179 0.000 1.023 315 K CA 0.102 56.318 56.287 -0.118 0.000 1.094 315 K CB 0.312 32.770 32.500 -0.069 0.000 0.841 315 K HN 0.106 nan 8.250 nan 0.000 0.523 316 I N 3.325 123.721 120.570 -0.291 0.000 2.322 316 I HA 0.115 4.285 4.170 0.000 0.000 0.292 316 I C -2.308 173.752 176.117 -0.094 0.000 1.060 316 I CA -2.451 58.684 61.300 -0.276 0.000 1.309 316 I CB 0.563 38.271 38.000 -0.487 0.000 1.415 316 I HN -0.271 nan 8.210 nan 0.000 0.492 317 P HA -0.146 nan 4.420 nan 0.000 0.260 317 P C 0.963 178.274 177.300 0.018 0.000 1.147 317 P CA 1.174 64.262 63.100 -0.020 0.000 0.758 317 P CB 0.327 32.009 31.700 -0.030 0.000 0.744 318 G N 2.605 111.423 108.800 0.029 0.000 2.212 318 G HA2 -0.393 3.567 3.960 0.000 0.000 0.266 318 G HA3 -0.393 3.567 3.960 0.000 0.000 0.266 318 G C 0.846 175.772 174.900 0.043 0.000 0.978 318 G CA 0.320 45.439 45.100 0.032 0.000 0.632 318 G HN 0.509 nan 8.290 nan 0.000 0.537 319 F N 2.046 121.946 119.950 -0.083 0.000 2.095 319 F HA -0.067 4.460 4.527 0.000 0.000 0.298 319 F C 2.763 178.524 175.800 -0.065 0.000 1.104 319 F CA 3.025 60.968 58.000 -0.094 0.000 1.232 319 F CB -0.443 38.464 39.000 -0.155 0.000 0.987 319 F HN 0.475 nan 8.300 nan 0.000 0.475 320 V N -2.018 117.895 119.914 -0.002 0.000 2.759 320 V HA -0.164 3.956 4.120 0.000 0.000 0.256 320 V C 1.896 177.923 176.094 -0.111 0.000 1.080 320 V CA 1.850 64.106 62.300 -0.073 0.000 1.101 320 V CB -0.997 30.835 31.823 0.015 0.000 0.698 320 V HN 0.229 nan 8.190 nan 0.000 0.477 321 E N 0.406 120.553 120.200 -0.088 0.000 2.347 321 E HA 0.171 4.521 4.350 0.000 0.000 0.196 321 E C 0.848 177.384 176.600 -0.107 0.000 1.008 321 E CA 0.229 56.584 56.400 -0.076 0.000 0.852 321 E CB -0.308 29.364 29.700 -0.047 0.000 0.783 321 E HN 0.705 nan 8.360 nan 0.000 0.505 322 L N 0.544 121.657 121.223 -0.184 0.000 2.472 322 L HA 0.110 4.450 4.340 0.000 0.000 0.260 322 L C 0.678 177.454 176.870 -0.156 0.000 1.209 322 L CA -0.495 54.230 54.840 -0.191 0.000 0.817 322 L CB 0.581 42.446 42.059 -0.324 0.000 1.106 322 L HN 0.021 nan 8.230 nan 0.000 0.479 323 S N 1.476 117.122 115.700 -0.090 0.000 2.549 323 S HA 0.033 4.503 4.470 0.000 0.000 0.279 323 S C 1.156 175.730 174.600 -0.044 0.000 1.321 323 S CA -0.685 57.495 58.200 -0.033 0.000 1.054 323 S CB 0.854 64.074 63.200 0.033 0.000 0.899 323 S HN 0.645 nan 8.310 nan 0.000 0.497 324 L N 2.745 123.955 121.223 -0.021 0.000 2.089 324 L HA -0.122 4.218 4.340 0.000 0.000 0.213 324 L C 1.849 178.726 176.870 0.012 0.000 1.079 324 L CA 2.151 56.978 54.840 -0.023 0.000 0.758 324 L CB -1.246 40.820 42.059 0.010 0.000 0.891 324 L HN 0.939 nan 8.230 nan 0.000 0.433 325 F N 1.164 121.082 119.950 -0.053 0.000 2.134 325 F HA -0.242 4.285 4.527 0.000 0.000 0.299 325 F C 2.238 178.019 175.800 -0.033 0.000 1.097 325 F CA 1.938 59.920 58.000 -0.031 0.000 1.264 325 F CB -0.227 38.760 39.000 -0.023 0.000 1.001 325 F HN 0.189 nan 8.300 nan 0.000 0.479 326 D N -0.010 120.357 120.400 -0.055 0.000 2.097 326 D HA -0.178 4.462 4.640 0.000 0.000 0.197 326 D C 2.242 178.419 176.300 -0.206 0.000 0.984 326 D CA 1.363 55.276 54.000 -0.146 0.000 0.826 326 D CB -0.539 40.230 40.800 -0.052 0.000 0.973 326 D HN 0.457 nan 8.370 nan 0.000 0.460 327 Q N 0.323 119.962 119.800 -0.269 0.000 2.112 327 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 327 Q C 2.403 178.394 176.000 -0.015 0.000 0.987 327 Q CA 1.098 56.727 55.803 -0.290 0.000 0.858 327 Q CB -0.054 28.435 28.738 -0.414 0.000 0.905 327 Q HN 0.153 nan 8.270 nan 0.000 0.420 328 V N 1.538 121.390 119.914 -0.104 0.000 2.261 328 V HA -0.312 3.808 4.120 0.000 0.000 0.246 328 V C 2.390 178.415 176.094 -0.115 0.000 1.047 328 V CA 2.331 64.579 62.300 -0.088 0.000 1.015 328 V CB -0.815 30.926 31.823 -0.136 0.000 0.642 328 V HN 0.465 nan 8.190 nan 0.000 0.446 329 R N 0.689 121.016 120.500 -0.288 0.000 2.091 329 R HA -0.154 4.186 4.340 0.000 0.000 0.238 329 R C 2.229 178.501 176.300 -0.047 0.000 1.136 329 R CA 1.901 57.859 56.100 -0.236 0.000 0.959 329 R CB -0.868 29.187 30.300 -0.408 0.000 0.856 329 R HN 0.393 nan 8.270 nan 0.000 0.437 330 L N 0.826 122.050 121.223 0.001 0.000 2.046 330 L HA -0.145 4.195 4.340 0.000 0.000 0.208 330 L C 2.647 179.611 176.870 0.156 0.000 1.077 330 L CA 1.307 56.209 54.840 0.103 0.000 0.747 330 L CB -0.431 41.739 42.059 0.186 0.000 0.896 330 L HN 0.232 nan 8.230 nan 0.000 0.432 331 L N -0.763 120.569 121.223 0.183 0.000 2.131 331 L HA -0.136 4.204 4.340 0.000 0.000 0.206 331 L C 2.423 179.455 176.870 0.271 0.000 1.087 331 L CA 0.951 55.924 54.840 0.221 0.000 0.767 331 L CB -0.400 41.779 42.059 0.201 0.000 0.917 331 L HN 0.257 nan 8.230 nan 0.000 0.441 332 E N -0.141 120.174 120.200 0.192 0.000 2.333 332 E HA -0.155 4.195 4.350 0.000 0.000 0.198 332 E C 2.040 178.844 176.600 0.340 0.000 1.007 332 E CA 1.393 57.941 56.400 0.247 0.000 0.845 332 E CB 0.062 29.826 29.700 0.107 0.000 0.766 332 E HN 0.553 nan 8.360 nan 0.000 0.507 333 S N -0.351 115.479 115.700 0.218 0.000 2.497 333 S HA -0.029 4.441 4.470 0.000 0.000 0.221 333 S C 2.170 176.802 174.600 0.055 0.000 1.037 333 S CA 0.212 58.488 58.200 0.125 0.000 0.920 333 S CB -0.029 63.216 63.200 0.075 0.000 0.800 333 S HN 0.470 nan 8.310 nan 0.000 0.505 334 C N 1.104 120.470 119.300 0.109 0.000 3.065 334 C HA 0.406 4.866 4.460 0.000 0.000 0.285 334 C C 2.539 177.551 174.990 0.036 0.000 1.257 334 C CA -0.385 58.661 59.018 0.047 0.000 1.691 334 C CB -1.690 26.110 27.740 0.100 0.000 2.089 334 C HN 0.775 nan 8.230 nan 0.000 0.630 335 W N 2.145 123.484 121.300 0.064 0.000 2.290 335 W HA -0.319 4.341 4.660 -0.000 0.000 0.318 335 W C 1.986 178.527 176.519 0.035 0.000 1.248 335 W CA 1.846 59.224 57.345 0.055 0.000 1.263 335 W CB -1.466 28.026 29.460 0.054 0.000 1.147 335 W HN 0.356 nan 8.180 nan 0.000 0.494 336 M N 1.868 120.923 119.600 -0.908 0.000 2.117 336 M HA -0.127 4.353 4.480 0.000 0.000 0.262 336 M C 2.147 178.265 176.300 -0.303 0.000 1.065 336 M CA 2.180 56.996 55.300 -0.805 0.000 1.114 336 M CB -0.785 31.159 32.600 -1.093 0.000 1.361 336 M HN 0.103 nan 8.290 nan 0.000 0.408 337 E N -1.012 119.050 120.200 -0.229 0.000 2.031 337 E HA -0.174 4.176 4.350 0.000 0.000 0.193 337 E C 1.900 178.468 176.600 -0.053 0.000 0.994 337 E CA 1.753 58.096 56.400 -0.096 0.000 0.800 337 E CB -0.308 29.361 29.700 -0.051 0.000 0.752 337 E HN 0.374 nan 8.360 nan 0.000 0.447 338 V N 1.626 121.519 119.914 -0.035 0.000 2.392 338 V HA -0.267 3.853 4.120 0.000 0.000 0.249 338 V C 2.317 178.366 176.094 -0.074 0.000 1.059 338 V CA 1.404 63.666 62.300 -0.063 0.000 1.051 338 V CB -0.484 31.313 31.823 -0.044 0.000 0.658 338 V HN 0.275 nan 8.190 nan 0.000 0.455 339 L N -1.197 120.014 121.223 -0.020 0.000 1.994 339 L HA -0.221 4.119 4.340 0.000 0.000 0.208 339 L C 2.551 179.401 176.870 -0.034 0.000 1.071 339 L CA 1.973 56.816 54.840 0.005 0.000 0.745 339 L CB -0.361 41.748 42.059 0.083 0.000 0.892 339 L HN 0.298 nan 8.230 nan 0.000 0.431 340 M N -1.666 117.906 119.600 -0.046 0.000 2.229 340 M HA -0.231 4.249 4.480 0.000 0.000 0.264 340 M C 2.238 178.508 176.300 -0.050 0.000 1.063 340 M CA 1.407 56.671 55.300 -0.059 0.000 1.114 340 M CB -0.216 32.362 32.600 -0.036 0.000 1.387 340 M HN 0.240 nan 8.290 nan 0.000 0.420 341 M N 0.636 120.221 119.600 -0.024 0.000 2.117 341 M HA -0.036 4.445 4.480 0.000 0.000 0.262 341 M C 2.016 178.348 176.300 0.053 0.000 1.065 341 M CA 1.892 57.193 55.300 0.001 0.000 1.114 341 M CB -1.083 31.513 32.600 -0.008 0.000 1.361 341 M HN 0.226 nan 8.290 nan 0.000 0.408 342 G N -0.172 108.654 108.800 0.044 0.000 2.418 342 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 342 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 342 G C 1.463 176.321 174.900 -0.071 0.000 1.158 342 G CA 1.032 46.174 45.100 0.071 0.000 0.771 342 G HN 0.500 nan 8.290 nan 0.000 0.545 343 L N 0.440 121.577 121.223 -0.144 0.000 2.042 343 L HA -0.012 4.328 4.340 0.000 0.000 0.210 343 L C 2.840 179.540 176.870 -0.284 0.000 1.076 343 L CA 1.827 56.493 54.840 -0.289 0.000 0.749 343 L CB -0.300 41.513 42.059 -0.410 0.000 0.893 343 L HN 0.259 nan 8.230 nan 0.000 0.432 344 M N -2.139 117.350 119.600 -0.186 0.000 2.175 344 M HA -0.242 4.238 4.480 0.000 0.000 0.264 344 M C 2.191 178.393 176.300 -0.162 0.000 1.063 344 M CA 2.011 57.224 55.300 -0.144 0.000 1.119 344 M CB -0.738 31.829 32.600 -0.055 0.000 1.377 344 M HN 0.570 nan 8.290 nan 0.000 0.415 345 W N 1.786 122.837 121.300 -0.414 0.000 2.388 345 W HA -0.133 4.527 4.660 0.000 0.000 0.294 345 W C 1.798 178.064 176.519 -0.423 0.000 1.212 345 W CA 1.202 58.212 57.345 -0.559 0.000 1.271 345 W CB -0.157 28.590 29.460 -1.188 0.000 1.126 345 W HN 0.151 nan 8.180 nan 0.000 0.535 346 R N -0.014 120.200 120.500 -0.477 0.000 2.189 346 R HA -0.042 4.298 4.340 0.000 0.000 0.218 346 R C 2.120 178.159 176.300 -0.435 0.000 1.074 346 R CA 1.379 57.171 56.100 -0.514 0.000 0.991 346 R CB -0.224 29.846 30.300 -0.383 0.000 0.883 346 R HN 0.003 nan 8.270 nan 0.000 0.457 347 S N 0.726 116.210 115.700 -0.360 0.000 2.517 347 S HA 0.082 4.552 4.470 0.000 0.000 0.214 347 S C 1.638 176.136 174.600 -0.169 0.000 0.991 347 S CA -0.174 57.872 58.200 -0.256 0.000 0.906 347 S CB 0.147 63.186 63.200 -0.268 0.000 0.789 347 S HN 0.245 nan 8.310 nan 0.000 0.513 348 I N 2.049 122.462 120.570 -0.261 0.000 2.300 348 I HA -0.273 3.897 4.170 0.000 0.000 0.252 348 I C 0.778 176.780 176.117 -0.193 0.000 1.119 348 I CA 1.508 62.673 61.300 -0.225 0.000 1.384 348 I CB 0.093 37.874 38.000 -0.364 0.000 1.062 348 I HN 0.160 nan 8.210 nan 0.000 0.426 349 D N -1.182 119.099 120.400 -0.197 0.000 2.369 349 D HA 0.071 4.711 4.640 0.000 0.000 0.211 349 D C -0.104 175.972 176.300 -0.372 0.000 1.077 349 D CA 0.343 54.183 54.000 -0.267 0.000 0.842 349 D CB 0.123 40.704 40.800 -0.365 0.000 0.947 349 D HN 0.462 nan 8.370 nan 0.000 0.509 350 H N 0.723 119.691 119.070 -0.170 0.000 2.317 350 H HA 0.229 4.785 4.556 0.000 0.000 0.231 350 H C -2.247 173.016 175.328 -0.109 0.000 1.442 350 H CA -1.838 54.133 56.048 -0.129 0.000 1.336 350 H CB 0.381 30.062 29.762 -0.135 0.000 1.533 350 H HN -0.045 nan 8.280 nan 0.000 0.522 351 P HA -0.033 nan 4.420 nan 0.000 0.263 351 P C 1.179 178.472 177.300 -0.012 0.000 1.175 351 P CA 1.486 64.570 63.100 -0.028 0.000 0.761 351 P CB 0.928 32.604 31.700 -0.040 0.000 0.794 352 G N 2.270 111.061 108.800 -0.015 0.000 2.199 352 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 352 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 352 G C -0.038 174.855 174.900 -0.011 0.000 0.982 352 G CA 0.192 45.288 45.100 -0.005 0.000 0.632 352 G HN 0.604 nan 8.290 nan 0.000 0.529 353 K N -0.440 119.943 120.400 -0.028 0.000 2.328 353 K HA 0.780 5.100 4.320 0.000 0.000 0.246 353 K C -0.475 176.038 176.600 -0.145 0.000 0.955 353 K CA -0.857 55.396 56.287 -0.056 0.000 0.817 353 K CB 2.160 34.645 32.500 -0.024 0.000 1.208 353 K HN 0.069 nan 8.250 nan 0.000 0.432 354 L N 3.638 124.741 121.223 -0.200 0.000 2.324 354 L HA 0.344 4.684 4.340 0.000 0.000 0.274 354 L C -0.575 176.078 176.870 -0.363 0.000 1.012 354 L CA -0.783 53.822 54.840 -0.392 0.000 0.859 354 L CB 0.874 42.596 42.059 -0.562 0.000 1.224 354 L HN 0.492 nan 8.230 nan 0.000 0.429 355 I N 3.523 123.854 120.570 -0.398 0.000 2.352 355 I HA -0.030 4.140 4.170 0.000 0.000 0.303 355 I C 0.962 176.887 176.117 -0.321 0.000 1.194 355 I CA 0.408 61.514 61.300 -0.323 0.000 1.518 355 I CB -0.720 37.036 38.000 -0.407 0.000 1.489 355 I HN 0.546 nan 8.210 nan 0.000 0.702 356 F N 3.071 122.898 119.950 -0.206 0.000 2.186 356 F HA 0.095 4.622 4.527 0.000 0.000 0.299 356 F C 1.389 177.111 175.800 -0.130 0.000 1.090 356 F CA 0.785 58.688 58.000 -0.161 0.000 1.307 356 F CB 0.058 38.968 39.000 -0.150 0.000 1.019 356 F HN 0.515 nan 8.300 nan 0.000 0.489 357 A N -1.918 120.938 122.820 0.060 0.000 2.597 357 A HA 0.467 4.788 4.320 0.000 0.000 0.292 357 A C -2.151 175.424 177.584 -0.014 0.000 1.057 357 A CA -1.039 51.001 52.037 0.005 0.000 0.674 357 A CB 0.132 19.163 19.000 0.051 0.000 1.278 357 A HN -0.156 nan 8.150 nan 0.000 0.416 358 P HA -0.161 nan 4.420 nan 0.000 0.216 358 P C 0.327 177.636 177.300 0.016 0.000 1.154 358 P CA 1.992 65.078 63.100 -0.023 0.000 0.865 358 P CB 0.065 31.765 31.700 0.001 0.000 0.789 359 D N -1.213 119.215 120.400 0.047 0.000 2.561 359 D HA 0.142 4.782 4.640 0.000 0.000 0.232 359 D C 0.066 176.453 176.300 0.144 0.000 1.198 359 D CA -0.157 53.891 54.000 0.080 0.000 0.826 359 D CB -0.246 40.594 40.800 0.067 0.000 0.992 359 D HN 0.101 nan 8.370 nan 0.000 0.490 360 L N 0.394 121.694 121.223 0.130 0.000 2.367 360 L HA 0.211 4.551 4.340 0.000 0.000 0.263 360 L C -1.772 175.139 176.870 0.068 0.000 1.533 360 L CA -0.524 54.398 54.840 0.137 0.000 0.761 360 L CB 1.136 43.241 42.059 0.077 0.000 0.943 360 L HN -0.186 nan 8.230 nan 0.000 0.526 361 V N 2.769 122.730 119.914 0.078 0.000 2.427 361 V HA 0.568 4.689 4.120 0.000 0.000 0.286 361 V C 0.103 176.202 176.094 0.008 0.000 1.034 361 V CA -0.388 61.933 62.300 0.035 0.000 0.893 361 V CB 1.699 33.526 31.823 0.006 0.000 0.982 361 V HN 0.383 nan 8.190 nan 0.000 0.452 362 L N 3.576 124.802 121.223 0.005 0.000 2.381 362 L HA 0.617 4.957 4.340 0.000 0.000 0.268 362 L C -0.600 176.291 176.870 0.034 0.000 0.997 362 L CA -0.656 54.178 54.840 -0.010 0.000 0.818 362 L CB 2.251 44.284 42.059 -0.043 0.000 1.310 362 L HN 0.671 nan 8.230 nan 0.000 0.416 363 D N 0.669 121.121 120.400 0.087 0.000 2.277 363 D HA 0.232 4.872 4.640 0.000 0.000 0.250 363 D C 0.980 177.388 176.300 0.179 0.000 1.032 363 D CA -0.501 53.556 54.000 0.095 0.000 0.947 363 D CB 1.494 42.345 40.800 0.085 0.000 1.159 363 D HN 0.434 nan 8.370 nan 0.000 0.460 364 R N 0.998 121.593 120.500 0.158 0.000 2.105 364 R HA -0.146 4.194 4.340 0.000 0.000 0.239 364 R C 0.769 177.169 176.300 0.167 0.000 1.135 364 R CA 1.763 57.994 56.100 0.218 0.000 0.967 364 R CB -0.063 30.317 30.300 0.134 0.000 0.861 364 R HN 0.597 nan 8.270 nan 0.000 0.442 365 D N 0.168 120.634 120.400 0.109 0.000 2.149 365 D HA -0.132 4.508 4.640 0.000 0.000 0.201 365 D C 1.429 177.767 176.300 0.064 0.000 0.972 365 D CA 1.100 55.142 54.000 0.070 0.000 0.835 365 D CB -0.040 40.794 40.800 0.057 0.000 0.966 365 D HN 0.459 nan 8.370 nan 0.000 0.476 366 E N 0.433 120.691 120.200 0.096 0.000 2.338 366 E HA -0.052 4.298 4.350 0.000 0.000 0.197 366 E C 1.840 178.461 176.600 0.034 0.000 1.007 366 E CA 0.483 56.936 56.400 0.088 0.000 0.849 366 E CB -0.089 29.683 29.700 0.121 0.000 0.774 366 E HN 0.173 nan 8.360 nan 0.000 0.506 367 G N 0.931 109.744 108.800 0.023 0.000 3.026 367 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 367 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 367 G C 1.145 175.869 174.900 -0.294 0.000 1.169 367 G CA -0.146 44.753 45.100 -0.335 0.000 0.788 367 G HN 0.070 nan 8.290 nan 0.000 0.533 368 K N -0.449 119.882 120.400 -0.115 0.000 2.262 368 K HA 0.041 4.361 4.320 0.000 0.000 0.200 368 K C 2.280 178.843 176.600 -0.062 0.000 1.049 368 K CA 0.316 56.557 56.287 -0.077 0.000 0.979 368 K CB -0.082 32.402 32.500 -0.026 0.000 0.773 368 K HN 0.283 nan 8.250 nan 0.000 0.474 369 C N 1.354 120.625 119.300 -0.048 0.000 2.391 369 C HA -0.083 4.377 4.460 0.000 0.000 0.276 369 C C 1.350 176.320 174.990 -0.032 0.000 1.217 369 C CA 0.263 59.267 59.018 -0.023 0.000 1.766 369 C CB -0.486 27.256 27.740 0.002 0.000 2.046 369 C HN 0.069 nan 8.230 nan 0.000 0.475 370 V N 1.788 121.659 119.914 -0.071 0.000 2.432 370 V HA 0.187 4.308 4.120 0.000 0.000 0.275 370 V C 0.185 176.266 176.094 -0.022 0.000 1.043 370 V CA -0.272 62.004 62.300 -0.041 0.000 0.925 370 V CB 0.995 32.777 31.823 -0.068 0.000 0.985 370 V HN 0.418 nan 8.190 nan 0.000 0.466 371 E N 3.387 123.601 120.200 0.023 0.000 2.366 371 E HA 0.342 4.692 4.350 0.000 0.000 0.266 371 E C 1.281 177.949 176.600 0.112 0.000 1.015 371 E CA 0.940 57.356 56.400 0.026 0.000 0.906 371 E CB 0.366 30.064 29.700 -0.005 0.000 0.979 371 E HN 0.991 nan 8.360 nan 0.000 0.443 372 G N 5.220 114.064 108.800 0.074 0.000 2.336 372 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 372 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 372 G C 0.936 175.881 174.900 0.075 0.000 1.053 372 G CA 0.179 45.358 45.100 0.131 0.000 0.625 372 G HN 0.585 nan 8.290 nan 0.000 0.511 373 I N 0.827 121.363 120.570 -0.057 0.000 2.194 373 I HA -0.134 4.036 4.170 0.000 0.000 0.246 373 I C 2.770 178.625 176.117 -0.437 0.000 1.093 373 I CA 2.127 63.172 61.300 -0.424 0.000 1.355 373 I CB -0.983 36.631 38.000 -0.643 0.000 1.046 373 I HN 0.374 nan 8.210 nan 0.000 0.413 374 L N 1.219 122.257 121.223 -0.308 0.000 2.043 374 L HA -0.257 4.083 4.340 0.000 0.000 0.212 374 L C 2.577 179.448 176.870 0.001 0.000 1.075 374 L CA 2.167 56.910 54.840 -0.162 0.000 0.752 374 L CB -0.856 41.156 42.059 -0.079 0.000 0.891 374 L HN 0.353 nan 8.230 nan 0.000 0.432 375 E N -0.415 119.791 120.200 0.010 0.000 2.058 375 E HA -0.252 4.098 4.350 0.000 0.000 0.194 375 E C 2.244 178.908 176.600 0.107 0.000 0.997 375 E CA 1.973 58.410 56.400 0.061 0.000 0.801 375 E CB -0.268 29.468 29.700 0.059 0.000 0.746 375 E HN 0.646 nan 8.360 nan 0.000 0.450 376 I N 0.283 120.917 120.570 0.106 0.000 2.179 376 I HA -0.250 3.920 4.170 0.000 0.000 0.242 376 I C 2.276 178.582 176.117 0.314 0.000 1.088 376 I CA 0.878 62.282 61.300 0.174 0.000 1.357 376 I CB -0.499 37.582 38.000 0.135 0.000 1.051 376 I HN 0.137 nan 8.210 nan 0.000 0.409 377 F N 1.774 121.741 119.950 0.027 0.000 2.120 377 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 377 F C 2.263 178.082 175.800 0.032 0.000 1.095 377 F CA 1.445 59.471 58.000 0.042 0.000 1.249 377 F CB -1.193 37.829 39.000 0.038 0.000 0.995 377 F HN 0.156 nan 8.300 nan 0.000 0.480 378 D N -0.421 120.119 120.400 0.234 0.000 2.104 378 D HA -0.213 4.427 4.640 0.000 0.000 0.194 378 D C 2.470 178.829 176.300 0.097 0.000 0.994 378 D CA 1.293 55.370 54.000 0.129 0.000 0.830 378 D CB -0.447 40.412 40.800 0.099 0.000 0.959 378 D HN 0.201 nan 8.370 nan 0.000 0.452 379 M N -0.235 119.432 119.600 0.113 0.000 2.108 379 M HA -0.140 4.340 4.480 0.000 0.000 0.261 379 M C 2.116 178.469 176.300 0.089 0.000 1.066 379 M CA 1.165 56.526 55.300 0.102 0.000 1.107 379 M CB -0.188 32.496 32.600 0.140 0.000 1.356 379 M HN 0.048 nan 8.290 nan 0.000 0.406 380 L N -0.405 120.863 121.223 0.075 0.000 2.056 380 L HA -0.197 4.143 4.340 0.000 0.000 0.207 380 L C 2.295 179.159 176.870 -0.010 0.000 1.078 380 L CA 1.011 55.859 54.840 0.014 0.000 0.749 380 L CB -0.609 41.410 42.059 -0.066 0.000 0.901 380 L HN 0.334 nan 8.230 nan 0.000 0.433 381 L N -0.469 120.748 121.223 -0.011 0.000 2.093 381 L HA -0.154 4.187 4.340 0.000 0.000 0.208 381 L C 2.865 179.742 176.870 0.011 0.000 1.085 381 L CA 0.992 55.821 54.840 -0.018 0.000 0.755 381 L CB -0.666 41.391 42.059 -0.003 0.000 0.904 381 L HN 0.235 nan 8.230 nan 0.000 0.435 382 A N -0.243 122.595 122.820 0.030 0.000 1.855 382 A HA -0.180 4.140 4.320 0.000 0.000 0.215 382 A C 2.347 179.946 177.584 0.025 0.000 1.191 382 A CA 2.247 54.300 52.037 0.028 0.000 0.613 382 A CB -0.948 18.075 19.000 0.038 0.000 0.829 382 A HN 0.346 nan 8.150 nan 0.000 0.442 383 T N -0.102 114.485 114.554 0.055 0.000 2.833 383 T HA -0.107 4.243 4.350 0.000 0.000 0.269 383 T C 1.948 176.711 174.700 0.106 0.000 1.054 383 T CA 1.860 63.986 62.100 0.043 0.000 1.135 383 T CB -0.474 68.476 68.868 0.136 0.000 0.869 383 T HN 0.564 nan 8.240 nan 0.000 0.466 384 T N 2.229 116.860 114.554 0.129 0.000 2.668 384 T HA -0.115 4.235 4.350 0.000 0.000 0.262 384 T C 2.486 177.250 174.700 0.107 0.000 1.045 384 T CA 1.661 63.854 62.100 0.155 0.000 1.152 384 T CB -0.565 68.317 68.868 0.025 0.000 0.864 384 T HN 0.614 nan 8.240 nan 0.000 0.419 385 S N 1.879 117.600 115.700 0.035 0.000 2.440 385 S HA -0.154 4.316 4.470 0.000 0.000 0.238 385 S C 2.007 176.607 174.600 0.000 0.000 1.010 385 S CA 1.170 59.377 58.200 0.011 0.000 0.972 385 S CB -0.352 62.845 63.200 -0.005 0.000 0.774 385 S HN 0.268 nan 8.310 nan 0.000 0.501 386 R N 0.812 121.292 120.500 -0.033 0.000 2.073 386 R HA 0.183 4.523 4.340 0.000 0.000 0.229 386 R C 1.587 177.807 176.300 -0.133 0.000 1.120 386 R CA 1.301 57.324 56.100 -0.128 0.000 0.967 386 R CB -1.212 28.941 30.300 -0.245 0.000 0.862 386 R HN 0.457 nan 8.270 nan 0.000 0.436 387 F N 0.601 120.543 119.950 -0.013 0.000 2.259 387 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 387 F C 2.449 178.260 175.800 0.018 0.000 1.088 387 F CA 1.400 59.409 58.000 0.014 0.000 1.358 387 F CB -0.373 38.654 39.000 0.046 0.000 1.040 387 F HN 0.071 nan 8.300 nan 0.000 0.505 388 R N 0.904 121.507 120.500 0.171 0.000 2.073 388 R HA -0.173 4.167 4.340 0.000 0.000 0.234 388 R C 1.925 178.254 176.300 0.048 0.000 1.134 388 R CA 1.988 58.135 56.100 0.078 0.000 0.952 388 R CB -0.311 30.003 30.300 0.023 0.000 0.850 388 R HN 0.307 nan 8.270 nan 0.000 0.433 389 E N 0.458 120.672 120.200 0.024 0.000 2.110 389 E HA -0.178 4.172 4.350 0.000 0.000 0.193 389 E C 1.947 178.556 176.600 0.015 0.000 0.988 389 E CA 1.106 57.508 56.400 0.004 0.000 0.804 389 E CB -0.074 29.615 29.700 -0.019 0.000 0.745 389 E HN 0.394 nan 8.360 nan 0.000 0.458 390 L N 0.626 121.869 121.223 0.033 0.000 2.552 390 L HA -0.009 4.331 4.340 0.000 0.000 0.227 390 L C 0.173 177.090 176.870 0.079 0.000 1.146 390 L CA 0.288 55.156 54.840 0.047 0.000 0.858 390 L CB -0.209 41.885 42.059 0.058 0.000 0.969 390 L HN 0.048 nan 8.230 nan 0.000 0.451 391 K N 0.968 121.422 120.400 0.090 0.000 3.393 391 K HA -0.198 4.122 4.320 0.000 0.000 0.272 391 K C -0.128 176.562 176.600 0.150 0.000 1.004 391 K CA 0.116 56.461 56.287 0.096 0.000 0.764 391 K CB -1.575 30.959 32.500 0.057 0.000 1.373 391 K HN 0.099 nan 8.250 nan 0.000 0.458 392 L N 1.973 123.333 121.223 0.227 0.000 2.584 392 L HA -0.075 4.265 4.340 0.000 0.000 0.272 392 L C 0.493 177.561 176.870 0.330 0.000 1.195 392 L CA 1.041 56.047 54.840 0.276 0.000 0.920 392 L CB 0.454 42.715 42.059 0.336 0.000 1.173 392 L HN 0.108 nan 8.230 nan 0.000 0.489 393 Q N 4.118 124.025 119.800 0.178 0.000 2.259 393 Q HA 0.068 4.408 4.340 0.000 0.000 0.246 393 Q C 0.945 176.918 176.000 -0.045 0.000 0.920 393 Q CA -0.070 55.826 55.803 0.155 0.000 0.895 393 Q CB 0.950 29.733 28.738 0.075 0.000 1.220 393 Q HN 0.790 nan 8.270 nan 0.000 0.439 394 H N 2.847 121.804 119.070 -0.189 0.000 2.289 394 H HA -0.165 4.391 4.556 0.000 0.000 0.294 394 H C 0.906 176.051 175.328 -0.304 0.000 1.095 394 H CA 2.017 57.717 56.048 -0.580 0.000 1.256 394 H CB 0.609 30.322 29.762 -0.081 0.000 1.359 394 H HN 0.468 nan 8.280 nan 0.000 0.487 395 K N 0.158 120.461 120.400 -0.161 0.000 2.211 395 K HA -0.149 4.171 4.320 0.000 0.000 0.204 395 K C 2.115 178.620 176.600 -0.158 0.000 1.047 395 K CA 1.559 57.744 56.287 -0.171 0.000 0.935 395 K CB 0.024 32.506 32.500 -0.029 0.000 0.728 395 K HN 0.582 nan 8.250 nan 0.000 0.452 396 E N -0.108 120.013 120.200 -0.131 0.000 2.072 396 E HA -0.192 4.158 4.350 0.000 0.000 0.190 396 E C 1.854 178.361 176.600 -0.154 0.000 0.982 396 E CA 0.882 57.227 56.400 -0.092 0.000 0.803 396 E CB -0.208 29.474 29.700 -0.029 0.000 0.755 396 E HN 0.339 nan 8.360 nan 0.000 0.453 397 Y N 2.077 122.132 120.300 -0.409 0.000 2.207 397 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 397 Y C 1.819 177.477 175.900 -0.404 0.000 1.156 397 Y CA 1.339 59.132 58.100 -0.512 0.000 1.182 397 Y CB -0.304 37.572 38.460 -0.974 0.000 0.979 397 Y HN -0.069 nan 8.280 nan 0.000 0.521 398 L N -1.058 119.751 121.223 -0.691 0.000 2.017 398 L HA -0.265 4.075 4.340 0.000 0.000 0.208 398 L C 2.663 179.331 176.870 -0.336 0.000 1.073 398 L CA 1.403 55.870 54.840 -0.623 0.000 0.745 398 L CB -1.063 40.734 42.059 -0.436 0.000 0.894 398 L HN 0.329 nan 8.230 nan 0.000 0.432 399 C N -0.977 118.192 119.300 -0.218 0.000 2.436 399 C HA -0.116 4.344 4.460 0.000 0.000 0.277 399 C C 2.844 177.776 174.990 -0.097 0.000 1.241 399 C CA 0.296 59.248 59.018 -0.110 0.000 1.721 399 C CB -0.570 27.138 27.740 -0.053 0.000 2.043 399 C HN 0.327 nan 8.230 nan 0.000 0.472 400 V N 1.394 121.237 119.914 -0.119 0.000 2.252 400 V HA -0.304 3.816 4.120 0.000 0.000 0.249 400 V C 2.628 178.674 176.094 -0.080 0.000 1.056 400 V CA 2.286 64.542 62.300 -0.073 0.000 1.022 400 V CB -0.723 31.061 31.823 -0.065 0.000 0.641 400 V HN 0.565 nan 8.190 nan 0.000 0.445 401 K N -0.190 120.092 120.400 -0.197 0.000 2.103 401 K HA -0.202 4.118 4.320 0.000 0.000 0.207 401 K C 2.181 178.841 176.600 0.100 0.000 1.048 401 K CA 1.623 57.818 56.287 -0.153 0.000 0.930 401 K CB -0.292 31.937 32.500 -0.452 0.000 0.716 401 K HN 0.459 nan 8.250 nan 0.000 0.444 402 A N 1.088 123.970 122.820 0.104 0.000 1.898 402 A HA -0.153 4.168 4.320 0.000 0.000 0.216 402 A C 2.117 179.733 177.584 0.053 0.000 1.181 402 A CA 1.533 53.643 52.037 0.123 0.000 0.620 402 A CB -0.401 18.601 19.000 0.004 0.000 0.819 402 A HN 0.316 nan 8.150 nan 0.000 0.442 403 M N -0.651 118.965 119.600 0.026 0.000 2.159 403 M HA -0.084 4.396 4.480 0.000 0.000 0.263 403 M C 2.006 178.335 176.300 0.049 0.000 1.063 403 M CA 1.347 56.663 55.300 0.026 0.000 1.110 403 M CB -0.484 32.126 32.600 0.017 0.000 1.374 403 M HN 0.400 nan 8.290 nan 0.000 0.411 404 I N -0.009 120.599 120.570 0.062 0.000 2.226 404 I HA -0.299 3.871 4.170 0.000 0.000 0.245 404 I C 2.402 178.575 176.117 0.093 0.000 1.100 404 I CA 0.899 62.241 61.300 0.071 0.000 1.374 404 I CB -0.401 37.636 38.000 0.062 0.000 1.057 404 I HN 0.288 nan 8.210 nan 0.000 0.413 405 L N 1.075 122.376 121.223 0.130 0.000 1.976 405 L HA -0.165 4.175 4.340 0.000 0.000 0.209 405 L C 2.209 179.134 176.870 0.092 0.000 1.071 405 L CA 1.933 56.847 54.840 0.124 0.000 0.746 405 L CB -0.628 41.475 42.059 0.074 0.000 0.890 405 L HN 0.113 nan 8.230 nan 0.000 0.432 406 L N -0.324 120.938 121.223 0.065 0.000 2.456 406 L HA -0.133 4.207 4.340 0.000 0.000 0.224 406 L C 1.897 178.803 176.870 0.061 0.000 1.148 406 L CA 1.235 56.117 54.840 0.069 0.000 0.825 406 L CB -0.663 41.422 42.059 0.043 0.000 0.937 406 L HN 0.538 nan 8.230 nan 0.000 0.450 407 N N -0.625 118.110 118.700 0.058 0.000 2.184 407 N HA -0.042 4.698 4.740 0.000 0.000 0.206 407 N C 1.567 177.109 175.510 0.054 0.000 1.151 407 N CA 0.368 53.449 53.050 0.051 0.000 0.878 407 N CB 0.452 38.966 38.487 0.045 0.000 1.014 407 N HN 0.185 nan 8.380 nan 0.000 0.512 408 S N -0.686 115.052 115.700 0.062 0.000 2.603 408 S HA 0.068 4.538 4.470 0.000 0.000 0.229 408 S C 0.947 175.578 174.600 0.053 0.000 0.972 408 S CA 0.011 58.245 58.200 0.057 0.000 0.935 408 S CB -0.363 62.878 63.200 0.069 0.000 0.769 408 S HN 0.327 nan 8.310 nan 0.000 0.536 409 S N 2.216 117.948 115.700 0.053 0.000 2.533 409 S HA 0.594 5.064 4.470 0.000 0.000 0.282 409 S C 0.269 174.898 174.600 0.048 0.000 1.304 409 S CA -0.091 58.139 58.200 0.050 0.000 1.063 409 S CB -0.003 63.228 63.200 0.052 0.000 0.881 409 S HN 0.226 nan 8.310 nan 0.000 0.493 422 S N 0.280 115.980 115.700 -0.000 0.000 2.425 422 S HA 0.012 4.482 4.470 0.000 0.000 0.225 422 S C 1.895 176.500 174.600 0.007 0.000 1.024 422 S CA 1.812 60.012 58.200 -0.001 0.000 0.951 422 S CB -0.410 62.797 63.200 0.013 0.000 0.796 422 S HN 0.373 nan 8.310 nan 0.000 0.498 423 S N 2.008 117.719 115.700 0.019 0.000 2.380 423 S HA -0.152 4.318 4.470 0.000 0.000 0.229 423 S C 1.907 176.524 174.600 0.030 0.000 1.043 423 S CA 1.174 59.391 58.200 0.029 0.000 1.038 423 S CB -0.434 62.784 63.200 0.030 0.000 0.872 423 S HN 0.513 nan 8.310 nan 0.000 0.456 424 R N 1.204 121.717 120.500 0.021 0.000 2.096 424 R HA -0.095 4.245 4.340 0.000 0.000 0.240 424 R C 2.307 178.635 176.300 0.047 0.000 1.139 424 R CA 1.279 57.395 56.100 0.027 0.000 0.952 424 R CB -0.280 30.021 30.300 0.001 0.000 0.854 424 R HN 0.374 nan 8.270 nan 0.000 0.436 425 K N 0.665 121.076 120.400 0.018 0.000 2.032 425 K HA -0.178 4.142 4.320 0.000 0.000 0.209 425 K C 2.136 178.780 176.600 0.074 0.000 1.048 425 K CA 0.946 57.249 56.287 0.028 0.000 0.927 425 K CB -0.628 31.865 32.500 -0.013 0.000 0.712 425 K HN 0.115 nan 8.250 nan 0.000 0.441 426 L N 1.434 122.684 121.223 0.046 0.000 1.970 426 L HA -0.132 4.208 4.340 0.000 0.000 0.212 426 L C 2.385 179.293 176.870 0.063 0.000 1.071 426 L CA 2.166 57.036 54.840 0.050 0.000 0.751 426 L CB -1.008 41.075 42.059 0.039 0.000 0.889 426 L HN 0.199 nan 8.230 nan 0.000 0.432 427 A N -1.423 121.435 122.820 0.064 0.000 1.908 427 A HA -0.319 4.001 4.320 0.000 0.000 0.218 427 A C 2.443 180.066 177.584 0.064 0.000 1.181 427 A CA 1.907 53.979 52.037 0.057 0.000 0.627 427 A CB -1.231 17.802 19.000 0.055 0.000 0.818 427 A HN 0.774 nan 8.150 nan 0.000 0.445 428 H N -0.491 118.579 119.070 0.001 0.000 2.387 428 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 428 H C 1.978 177.302 175.328 -0.005 0.000 1.090 428 H CA 1.713 57.759 56.048 -0.004 0.000 1.332 428 H CB -0.147 29.610 29.762 -0.008 0.000 1.386 428 H HN 0.443 nan 8.280 nan 0.000 0.516 429 L N 0.178 121.441 121.223 0.067 0.000 2.044 429 L HA -0.153 4.187 4.340 0.000 0.000 0.205 429 L C 2.708 179.558 176.870 -0.034 0.000 1.075 429 L CA 0.865 55.714 54.840 0.015 0.000 0.747 429 L CB -0.267 41.832 42.059 0.066 0.000 0.903 429 L HN 0.239 nan 8.230 nan 0.000 0.435 430 L N 0.296 121.516 121.223 -0.005 0.000 2.042 430 L HA -0.290 4.050 4.340 0.000 0.000 0.210 430 L C 2.229 179.078 176.870 -0.036 0.000 1.076 430 L CA 1.899 56.734 54.840 -0.008 0.000 0.749 430 L CB -1.096 40.971 42.059 0.013 0.000 0.893 430 L HN 0.345 nan 8.230 nan 0.000 0.432 431 N N -0.232 118.431 118.700 -0.061 0.000 2.069 431 N HA -0.227 4.513 4.740 0.000 0.000 0.191 431 N C 1.788 177.232 175.510 -0.110 0.000 1.031 431 N CA 1.668 54.668 53.050 -0.083 0.000 0.852 431 N CB -0.030 38.389 38.487 -0.112 0.000 1.018 431 N HN 0.542 nan 8.380 nan 0.000 0.423 432 A N 0.905 123.624 122.820 -0.170 0.000 1.883 432 A HA -0.113 4.207 4.320 0.000 0.000 0.217 432 A C 2.513 180.044 177.584 -0.089 0.000 1.186 432 A CA 1.737 53.680 52.037 -0.155 0.000 0.624 432 A CB -0.941 17.950 19.000 -0.183 0.000 0.822 432 A HN 0.198 nan 8.150 nan 0.000 0.444 433 V N -0.275 119.598 119.914 -0.069 0.000 2.490 433 V HA -0.217 3.903 4.120 0.000 0.000 0.250 433 V C 2.668 178.749 176.094 -0.021 0.000 1.061 433 V CA 2.371 64.644 62.300 -0.045 0.000 1.064 433 V CB -1.298 30.501 31.823 -0.040 0.000 0.670 433 V HN 0.617 nan 8.190 nan 0.000 0.461 434 T N -0.695 113.846 114.554 -0.021 0.000 2.737 434 T HA -0.202 4.148 4.350 0.000 0.000 0.265 434 T C 1.867 176.573 174.700 0.010 0.000 1.038 434 T CA 1.596 63.694 62.100 -0.003 0.000 1.144 434 T CB -0.392 68.472 68.868 -0.005 0.000 0.866 434 T HN 0.505 nan 8.240 nan 0.000 0.434 435 D N 1.048 121.445 120.400 -0.006 0.000 2.182 435 D HA -0.072 4.568 4.640 0.000 0.000 0.201 435 D C 2.193 178.526 176.300 0.056 0.000 0.986 435 D CA 1.117 55.124 54.000 0.011 0.000 0.847 435 D CB -0.035 40.746 40.800 -0.031 0.000 0.942 435 D HN 0.390 nan 8.370 nan 0.000 0.467 436 A N 0.482 123.324 122.820 0.036 0.000 1.929 436 A HA -0.096 4.225 4.320 0.000 0.000 0.216 436 A C 2.149 179.839 177.584 0.176 0.000 1.176 436 A CA 0.706 52.796 52.037 0.088 0.000 0.628 436 A CB -0.544 18.463 19.000 0.012 0.000 0.816 436 A HN 0.323 nan 8.150 nan 0.000 0.444 437 L N -0.142 121.136 121.223 0.092 0.000 2.093 437 L HA -0.052 4.288 4.340 0.000 0.000 0.208 437 L C 2.312 179.229 176.870 0.078 0.000 1.085 437 L CA 1.609 56.491 54.840 0.071 0.000 0.755 437 L CB -0.479 41.599 42.059 0.032 0.000 0.904 437 L HN 0.135 nan 8.230 nan 0.000 0.435 438 V N -1.191 118.776 119.914 0.088 0.000 2.343 438 V HA -0.298 3.822 4.120 0.000 0.000 0.247 438 V C 2.161 178.315 176.094 0.101 0.000 1.051 438 V CA 2.019 64.364 62.300 0.074 0.000 1.036 438 V CB -0.935 30.931 31.823 0.071 0.000 0.654 438 V HN 0.770 nan 8.190 nan 0.000 0.451 439 W N 0.678 121.966 121.300 -0.020 0.000 2.333 439 W HA -0.241 4.419 4.660 -0.000 0.000 0.316 439 W C 2.330 178.840 176.519 -0.015 0.000 1.215 439 W CA 2.399 59.733 57.345 -0.018 0.000 1.278 439 W CB -0.744 28.702 29.460 -0.023 0.000 1.154 439 W HN 0.050 nan 8.180 nan 0.000 0.486 440 V N 1.544 121.417 119.914 -0.068 0.000 2.282 440 V HA -0.373 3.747 4.120 0.000 0.000 0.249 440 V C 2.280 178.204 176.094 -0.284 0.000 1.057 440 V CA 2.381 64.500 62.300 -0.302 0.000 1.032 440 V CB -0.974 30.821 31.823 -0.047 0.000 0.645 440 V HN 0.283 nan 8.190 nan 0.000 0.447 441 I N 0.273 120.757 120.570 -0.143 0.000 2.315 441 I HA -0.194 3.976 4.170 0.000 0.000 0.248 441 I C 2.572 178.605 176.117 -0.141 0.000 1.117 441 I CA 1.372 62.607 61.300 -0.107 0.000 1.404 441 I CB -0.579 37.394 38.000 -0.044 0.000 1.071 441 I HN 0.292 nan 8.210 nan 0.000 0.419 442 A N 0.501 123.219 122.820 -0.170 0.000 2.015 442 A HA -0.127 4.194 4.320 0.000 0.000 0.219 442 A C 2.160 179.607 177.584 -0.228 0.000 1.163 442 A CA 1.198 53.141 52.037 -0.157 0.000 0.646 442 A CB -0.203 18.733 19.000 -0.106 0.000 0.806 442 A HN 0.187 nan 8.150 nan 0.000 0.448 443 K N 0.600 120.765 120.400 -0.391 0.000 2.305 443 K HA -0.027 4.293 4.320 0.000 0.000 0.199 443 K C 2.033 178.492 176.600 -0.235 0.000 1.047 443 K CA 1.192 57.244 56.287 -0.392 0.000 0.976 443 K CB -0.498 31.592 32.500 -0.684 0.000 0.765 443 K HN 0.648 nan 8.250 nan 0.000 0.474 444 S N 0.051 115.636 115.700 -0.192 0.000 2.500 444 S HA -0.045 4.425 4.470 0.000 0.000 0.239 444 S C 1.609 176.159 174.600 -0.084 0.000 0.989 444 S CA 1.034 59.165 58.200 -0.116 0.000 0.951 444 S CB -0.472 62.676 63.200 -0.086 0.000 0.759 444 S HN 0.417 nan 8.310 nan 0.000 0.523 445 G N 1.602 110.348 108.800 -0.090 0.000 2.189 445 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 445 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 445 G C 0.234 175.108 174.900 -0.044 0.000 0.975 445 G CA 0.427 45.490 45.100 -0.062 0.000 0.644 445 G HN 1.055 nan 8.290 nan 0.000 0.537 446 I N -0.781 119.763 120.570 -0.044 0.000 3.327 446 I HA 0.632 4.802 4.170 0.000 0.000 0.280 446 I C 1.217 177.318 176.117 -0.026 0.000 1.207 446 I CA -0.099 61.183 61.300 -0.031 0.000 1.280 446 I CB 0.333 38.317 38.000 -0.027 0.000 1.417 446 I HN 0.238 nan 8.210 nan 0.000 0.639 447 S N 1.447 117.135 115.700 -0.019 0.000 2.560 447 S HA -0.055 4.415 4.470 0.000 0.000 0.276 447 S C 1.280 175.871 174.600 -0.016 0.000 1.350 447 S CA 0.352 58.542 58.200 -0.016 0.000 1.024 447 S CB 0.787 63.979 63.200 -0.012 0.000 0.864 447 S HN 0.797 nan 8.310 nan 0.000 0.536 448 S N 1.173 116.865 115.700 -0.012 0.000 2.357 448 S HA -0.108 4.362 4.470 0.000 0.000 0.221 448 S C 1.892 176.487 174.600 -0.008 0.000 1.031 448 S CA 1.573 59.767 58.200 -0.010 0.000 0.982 448 S CB -0.680 62.517 63.200 -0.006 0.000 0.853 448 S HN 0.795 nan 8.310 nan 0.000 0.458 449 Q N 0.862 120.658 119.800 -0.007 0.000 2.135 449 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 449 Q C 2.053 178.048 176.000 -0.008 0.000 0.981 449 Q CA 1.728 57.527 55.803 -0.006 0.000 0.856 449 Q CB -0.412 28.323 28.738 -0.006 0.000 0.902 449 Q HN 0.450 nan 8.270 nan 0.000 0.425 450 Q N -0.393 119.401 119.800 -0.010 0.000 2.311 450 Q HA -0.062 4.279 4.340 0.000 0.000 0.203 450 Q C 1.835 177.828 176.000 -0.012 0.000 0.954 450 Q CA 0.942 56.738 55.803 -0.011 0.000 0.885 450 Q CB 0.059 28.790 28.738 -0.012 0.000 0.963 450 Q HN 0.601 nan 8.270 nan 0.000 0.471 451 Q N -0.322 119.470 119.800 -0.013 0.000 2.172 451 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 451 Q C 2.014 178.010 176.000 -0.007 0.000 0.964 451 Q CA 1.199 56.993 55.803 -0.015 0.000 0.855 451 Q CB 0.254 28.981 28.738 -0.018 0.000 0.918 451 Q HN 0.230 nan 8.270 nan 0.000 0.444 452 S N 0.290 115.987 115.700 -0.005 0.000 2.377 452 S HA -0.106 4.364 4.470 0.000 0.000 0.223 452 S C 1.750 176.348 174.600 -0.003 0.000 1.030 452 S CA 0.816 59.015 58.200 -0.002 0.000 0.970 452 S CB -0.086 63.113 63.200 -0.001 0.000 0.830 452 S HN 0.231 nan 8.310 nan 0.000 0.473 453 M N 1.817 121.413 119.600 -0.006 0.000 2.117 453 M HA 0.020 4.500 4.480 0.000 0.000 0.262 453 M C 2.009 178.303 176.300 -0.009 0.000 1.065 453 M CA 1.384 56.679 55.300 -0.009 0.000 1.114 453 M CB -0.321 32.272 32.600 -0.011 0.000 1.361 453 M HN 0.121 nan 8.290 nan 0.000 0.408 454 R N -0.519 119.978 120.500 -0.006 0.000 2.066 454 R HA -0.157 4.183 4.340 0.000 0.000 0.232 454 R C 2.094 178.398 176.300 0.006 0.000 1.131 454 R CA 1.657 57.757 56.100 -0.001 0.000 0.955 454 R CB -0.665 29.635 30.300 0.001 0.000 0.851 454 R HN 0.402 nan 8.270 nan 0.000 0.432 455 L N 0.857 122.084 121.223 0.006 0.000 2.081 455 L HA -0.138 4.202 4.340 0.000 0.000 0.212 455 L C 2.158 179.034 176.870 0.011 0.000 1.080 455 L CA 2.246 57.094 54.840 0.013 0.000 0.754 455 L CB -0.706 41.359 42.059 0.011 0.000 0.893 455 L HN 0.262 nan 8.230 nan 0.000 0.433 456 A N -0.472 122.348 122.820 0.001 0.000 1.873 456 A HA -0.179 4.141 4.320 0.000 0.000 0.215 456 A C 2.081 179.654 177.584 -0.019 0.000 1.186 456 A CA 1.634 53.668 52.037 -0.005 0.000 0.616 456 A CB -0.768 18.227 19.000 -0.008 0.000 0.823 456 A HN 0.623 nan 8.150 nan 0.000 0.442 457 N N 0.208 118.890 118.700 -0.030 0.000 2.223 457 N HA -0.100 4.640 4.740 0.000 0.000 0.185 457 N C 1.688 177.152 175.510 -0.076 0.000 1.016 457 N CA 1.309 54.319 53.050 -0.065 0.000 0.863 457 N CB -0.398 38.050 38.487 -0.065 0.000 0.983 457 N HN 0.505 nan 8.380 nan 0.000 0.429 458 L N 0.686 121.904 121.223 -0.008 0.000 2.044 458 L HA -0.037 4.303 4.340 0.000 0.000 0.205 458 L C 2.277 179.184 176.870 0.062 0.000 1.075 458 L CA 0.712 55.590 54.840 0.064 0.000 0.747 458 L CB -0.394 41.732 42.059 0.111 0.000 0.903 458 L HN 0.085 nan 8.230 nan 0.000 0.435 459 L N -0.911 120.333 121.223 0.036 0.000 2.201 459 L HA -0.180 4.160 4.340 0.000 0.000 0.212 459 L C 2.574 179.456 176.870 0.019 0.000 1.105 459 L CA 1.033 55.896 54.840 0.039 0.000 0.775 459 L CB -0.328 41.749 42.059 0.030 0.000 0.913 459 L HN 0.364 nan 8.230 nan 0.000 0.440 460 M N -0.657 118.929 119.600 -0.023 0.000 2.296 460 M HA -0.172 4.308 4.480 0.000 0.000 0.265 460 M C 2.104 178.339 176.300 -0.109 0.000 1.064 460 M CA 1.442 56.714 55.300 -0.046 0.000 1.109 460 M CB -0.144 32.411 32.600 -0.075 0.000 1.396 460 M HN 0.271 nan 8.290 nan 0.000 0.430 461 L N -0.010 121.100 121.223 -0.189 0.000 2.376 461 L HA -0.134 4.206 4.340 0.000 0.000 0.219 461 L C 2.132 179.011 176.870 0.015 0.000 1.133 461 L CA 0.481 55.138 54.840 -0.305 0.000 0.816 461 L CB -0.444 41.275 42.059 -0.566 0.000 0.933 461 L HN 0.367 nan 8.230 nan 0.000 0.449 462 L N -1.005 120.275 121.223 0.096 0.000 2.131 462 L HA -0.190 4.150 4.340 0.000 0.000 0.210 462 L C 2.612 179.568 176.870 0.144 0.000 1.092 462 L CA 0.967 55.890 54.840 0.138 0.000 0.759 462 L CB -0.567 41.555 42.059 0.105 0.000 0.903 462 L HN 0.231 nan 8.230 nan 0.000 0.435 463 S N -1.489 114.304 115.700 0.156 0.000 2.399 463 S HA -0.167 4.303 4.470 0.000 0.000 0.231 463 S C 1.766 176.512 174.600 0.244 0.000 1.022 463 S CA 0.941 59.253 58.200 0.186 0.000 0.983 463 S CB -0.420 62.896 63.200 0.194 0.000 0.803 463 S HN 0.550 nan 8.310 nan 0.000 0.480 464 H N 0.026 119.121 119.070 0.042 0.000 2.372 464 H HA 0.069 4.625 4.556 -0.000 0.000 0.301 464 H C 2.124 177.514 175.328 0.104 0.000 1.065 464 H CA 1.231 57.307 56.048 0.046 0.000 1.364 464 H CB -0.022 29.729 29.762 -0.020 0.000 1.406 464 H HN 0.214 nan 8.280 nan 0.000 0.521 465 V N 1.216 121.277 119.914 0.244 0.000 2.515 465 V HA -0.219 3.901 4.120 0.000 0.000 0.250 465 V C 2.442 178.604 176.094 0.113 0.000 1.058 465 V CA 1.778 64.183 62.300 0.176 0.000 1.064 465 V CB -0.411 31.519 31.823 0.180 0.000 0.675 465 V HN 0.259 nan 8.190 nan 0.000 0.461 466 R N -0.358 120.212 120.500 0.117 0.000 2.148 466 R HA -0.128 4.212 4.340 0.000 0.000 0.223 466 R C 2.334 178.670 176.300 0.060 0.000 1.088 466 R CA 1.375 57.515 56.100 0.066 0.000 0.985 466 R CB -0.616 29.727 30.300 0.072 0.000 0.880 466 R HN 0.666 nan 8.270 nan 0.000 0.451 467 H N -0.233 118.845 119.070 0.014 0.000 2.343 467 H HA 0.112 4.668 4.556 -0.000 0.000 0.303 467 H C 1.329 176.653 175.328 -0.007 0.000 1.068 467 H CA 1.597 57.639 56.048 -0.011 0.000 1.359 467 H CB 0.056 29.789 29.762 -0.048 0.000 1.402 467 H HN 0.316 nan 8.280 nan 0.000 0.515 468 A N -0.031 122.872 122.820 0.139 0.000 2.172 468 A HA -0.078 4.242 4.320 0.000 0.000 0.216 468 A C 2.645 180.219 177.584 -0.016 0.000 1.154 468 A CA 1.301 53.387 52.037 0.083 0.000 0.701 468 A CB -0.570 18.503 19.000 0.121 0.000 0.789 468 A HN 0.471 nan 8.150 nan 0.000 0.465 469 S N 0.273 115.944 115.700 -0.048 0.000 2.336 469 S HA -0.148 4.323 4.470 0.000 0.000 0.216 469 S C 1.818 176.335 174.600 -0.138 0.000 1.032 469 S CA 1.424 59.557 58.200 -0.111 0.000 0.973 469 S CB -0.513 62.620 63.200 -0.113 0.000 0.888 469 S HN 0.764 nan 8.310 nan 0.000 0.455 470 N N 0.673 119.289 118.700 -0.139 0.000 2.149 470 N HA -0.102 4.638 4.740 0.000 0.000 0.188 470 N C 1.733 177.170 175.510 -0.122 0.000 1.019 470 N CA 1.171 54.141 53.050 -0.134 0.000 0.857 470 N CB -0.020 38.378 38.487 -0.147 0.000 0.997 470 N HN 0.260 nan 8.380 nan 0.000 0.426 471 K N 0.585 120.891 120.400 -0.156 0.000 2.057 471 K HA -0.006 4.314 4.320 0.000 0.000 0.206 471 K C 2.214 178.810 176.600 -0.006 0.000 1.050 471 K CA 1.024 57.258 56.287 -0.088 0.000 0.935 471 K CB -0.950 31.491 32.500 -0.099 0.000 0.715 471 K HN 0.240 nan 8.250 nan 0.000 0.439 472 G N 1.876 110.662 108.800 -0.023 0.000 2.446 472 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 472 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 472 G C 1.591 176.504 174.900 0.022 0.000 1.168 472 G CA 0.882 45.983 45.100 0.001 0.000 0.771 472 G HN 0.108 nan 8.290 nan 0.000 0.551 473 M N 0.383 119.963 119.600 -0.033 0.000 2.086 473 M HA -0.042 4.438 4.480 0.000 0.000 0.261 473 M C 2.341 178.680 176.300 0.064 0.000 1.067 473 M CA 1.462 56.766 55.300 0.008 0.000 1.116 473 M CB -1.189 31.387 32.600 -0.040 0.000 1.348 473 M HN 0.459 nan 8.290 nan 0.000 0.407 474 E N -0.374 119.849 120.200 0.039 0.000 2.086 474 E HA -0.293 4.057 4.350 0.000 0.000 0.200 474 E C 2.171 178.813 176.600 0.070 0.000 1.012 474 E CA 1.531 57.955 56.400 0.040 0.000 0.812 474 E CB -0.221 29.486 29.700 0.013 0.000 0.743 474 E HN 0.470 nan 8.360 nan 0.000 0.453 475 H N 0.422 119.495 119.070 0.005 0.000 2.326 475 H HA -0.132 4.424 4.556 0.000 0.000 0.301 475 H C 2.316 177.662 175.328 0.029 0.000 1.081 475 H CA 1.610 57.664 56.048 0.010 0.000 1.334 475 H CB -0.206 29.559 29.762 0.006 0.000 1.385 475 H HN 0.280 nan 8.280 nan 0.000 0.504 476 L N 0.820 122.201 121.223 0.263 0.000 2.017 476 L HA -0.130 4.210 4.340 0.000 0.000 0.208 476 L C 2.537 179.496 176.870 0.150 0.000 1.073 476 L CA 1.439 56.408 54.840 0.215 0.000 0.745 476 L CB -1.121 41.061 42.059 0.205 0.000 0.894 476 L HN 0.276 nan 8.230 nan 0.000 0.432 477 L N 0.033 121.330 121.223 0.124 0.000 2.079 477 L HA -0.255 4.085 4.340 0.000 0.000 0.210 477 L C 2.219 179.120 176.870 0.052 0.000 1.081 477 L CA 2.173 57.068 54.840 0.092 0.000 0.752 477 L CB -1.190 40.917 42.059 0.080 0.000 0.896 477 L HN 0.614 nan 8.230 nan 0.000 0.433 478 N N -1.617 117.096 118.700 0.022 0.000 2.188 478 N HA -0.190 4.550 4.740 0.000 0.000 0.184 478 N C 1.783 177.283 175.510 -0.017 0.000 1.018 478 N CA 1.071 54.105 53.050 -0.026 0.000 0.858 478 N CB 0.024 38.449 38.487 -0.102 0.000 0.989 478 N HN 0.264 nan 8.380 nan 0.000 0.426 479 M N 1.317 120.923 119.600 0.011 0.000 2.175 479 M HA -0.108 4.373 4.480 0.000 0.000 0.264 479 M C 2.093 178.425 176.300 0.053 0.000 1.063 479 M CA 1.123 56.446 55.300 0.040 0.000 1.119 479 M CB -0.925 31.739 32.600 0.107 0.000 1.377 479 M HN 0.185 nan 8.290 nan 0.000 0.415 480 K N -0.040 120.400 120.400 0.067 0.000 2.002 480 K HA -0.154 4.166 4.320 0.000 0.000 0.209 480 K C 2.029 178.653 176.600 0.040 0.000 1.048 480 K CA 1.684 58.010 56.287 0.064 0.000 0.930 480 K CB -0.154 32.392 32.500 0.077 0.000 0.714 480 K HN 0.317 nan 8.250 nan 0.000 0.438 481 C N 1.417 120.736 119.300 0.032 0.000 2.401 481 C HA -0.068 4.393 4.460 0.000 0.000 0.286 481 C C 1.949 176.946 174.990 0.012 0.000 1.332 481 C CA 0.896 59.925 59.018 0.020 0.000 1.795 481 C CB -0.683 27.065 27.740 0.013 0.000 1.922 481 C HN 0.436 nan 8.230 nan 0.000 0.520 482 K N 0.212 120.620 120.400 0.012 0.000 2.387 482 K HA 0.100 4.420 4.320 0.000 0.000 0.198 482 K C 0.284 176.891 176.600 0.013 0.000 1.022 482 K CA -0.041 56.250 56.287 0.007 0.000 1.128 482 K CB -0.118 32.382 32.500 -0.000 0.000 0.853 482 K HN 0.402 nan 8.250 nan 0.000 0.523 483 N N 0.129 118.841 118.700 0.019 0.000 2.686 483 N HA -0.180 4.560 4.740 0.000 0.000 0.249 483 N C 0.344 175.866 175.510 0.020 0.000 1.082 483 N CA 0.587 53.648 53.050 0.018 0.000 0.725 483 N CB -1.356 37.136 38.487 0.008 0.000 1.009 483 N HN 0.010 nan 8.380 nan 0.000 0.545 484 V N -1.113 118.818 119.914 0.029 0.000 3.506 484 V HA 0.042 4.162 4.120 0.000 0.000 0.263 484 V C 0.840 176.965 176.094 0.051 0.000 1.203 484 V CA 0.909 63.228 62.300 0.033 0.000 1.133 484 V CB 0.159 32.001 31.823 0.030 0.000 0.802 484 V HN 0.367 nan 8.190 nan 0.000 0.459 485 V N -0.553 119.401 119.914 0.066 0.000 2.435 485 V HA 0.604 4.724 4.120 0.000 0.000 0.290 485 V C -2.207 173.942 176.094 0.092 0.000 1.030 485 V CA -2.607 59.754 62.300 0.102 0.000 0.881 485 V CB 0.992 32.894 31.823 0.131 0.000 0.983 485 V HN 0.136 nan 8.190 nan 0.000 0.445 486 P HA 0.035 nan 4.420 nan 0.000 0.266 486 P C -0.119 177.096 177.300 -0.143 0.000 1.186 486 P CA 0.080 63.152 63.100 -0.047 0.000 0.767 486 P CB 0.687 32.346 31.700 -0.068 0.000 0.820 487 V N 3.917 123.677 119.914 -0.258 0.000 2.415 487 V HA 0.019 4.139 4.120 0.000 0.000 0.267 487 V C -0.109 175.742 176.094 -0.406 0.000 1.042 487 V CA 0.412 62.585 62.300 -0.212 0.000 1.000 487 V CB -1.344 30.397 31.823 -0.138 0.000 1.015 487 V HN 0.385 nan 8.190 nan 0.000 0.478 488 Y N 3.106 123.401 120.300 -0.008 0.000 2.338 488 Y HA 0.298 4.848 4.550 0.000 0.000 0.328 488 Y C 1.033 176.909 175.900 -0.039 0.000 0.965 488 Y CA -0.886 57.201 58.100 -0.021 0.000 1.208 488 Y CB 1.350 39.798 38.460 -0.020 0.000 1.132 488 Y HN 0.617 nan 8.280 nan 0.000 0.469 489 D N 1.734 122.175 120.400 0.068 0.000 2.177 489 D HA -0.275 4.365 4.640 0.000 0.000 0.189 489 D C 2.037 178.335 176.300 -0.003 0.000 1.002 489 D CA 1.675 55.687 54.000 0.020 0.000 0.845 489 D CB 0.025 40.829 40.800 0.006 0.000 0.960 489 D HN 0.577 nan 8.370 nan 0.000 0.447 490 L N -0.125 121.092 121.223 -0.011 0.000 2.056 490 L HA -0.122 4.218 4.340 0.000 0.000 0.207 490 L C 2.209 178.983 176.870 -0.160 0.000 1.078 490 L CA 0.726 55.518 54.840 -0.081 0.000 0.749 490 L CB -0.156 41.853 42.059 -0.083 0.000 0.901 490 L HN 0.116 nan 8.230 nan 0.000 0.433 491 L N -0.356 120.799 121.223 -0.113 0.000 2.046 491 L HA -0.232 4.108 4.340 0.000 0.000 0.208 491 L C 2.266 179.051 176.870 -0.142 0.000 1.077 491 L CA 1.610 56.338 54.840 -0.187 0.000 0.747 491 L CB -0.540 41.494 42.059 -0.043 0.000 0.896 491 L HN 0.204 nan 8.230 nan 0.000 0.432 492 L N -0.274 120.931 121.223 -0.031 0.000 1.994 492 L HA -0.211 4.129 4.340 0.000 0.000 0.208 492 L C 2.518 179.367 176.870 -0.035 0.000 1.071 492 L CA 2.110 56.948 54.840 -0.003 0.000 0.745 492 L CB -0.805 41.265 42.059 0.018 0.000 0.892 492 L HN 0.514 nan 8.230 nan 0.000 0.431 493 E N -0.918 119.244 120.200 -0.062 0.000 2.049 493 E HA -0.279 4.071 4.350 0.000 0.000 0.198 493 E C 2.133 178.676 176.600 -0.095 0.000 1.007 493 E CA 1.857 58.219 56.400 -0.063 0.000 0.809 493 E CB -0.086 29.572 29.700 -0.069 0.000 0.749 493 E HN 0.395 nan 8.360 nan 0.000 0.450 494 M N 0.259 119.716 119.600 -0.239 0.000 2.149 494 M HA -0.157 4.323 4.480 0.000 0.000 0.261 494 M C 2.423 178.677 176.300 -0.076 0.000 1.064 494 M CA 0.944 56.003 55.300 -0.402 0.000 1.102 494 M CB -0.955 30.949 32.600 -1.160 0.000 1.369 494 M HN 0.247 nan 8.290 nan 0.000 0.408 495 L N 1.028 122.250 121.223 -0.002 0.000 2.044 495 L HA -0.097 4.244 4.340 0.000 0.000 0.205 495 L C 2.038 179.012 176.870 0.173 0.000 1.075 495 L CA 1.689 56.673 54.840 0.241 0.000 0.747 495 L CB -0.804 41.371 42.059 0.193 0.000 0.903 495 L HN 0.251 nan 8.230 nan 0.000 0.435 496 N N 0.623 119.377 118.700 0.092 0.000 2.084 496 N HA -0.091 4.649 4.740 0.000 0.000 0.190 496 N C 1.106 176.666 175.510 0.083 0.000 1.030 496 N CA 1.063 54.158 53.050 0.075 0.000 0.849 496 N CB -0.703 37.811 38.487 0.045 0.000 1.012 496 N HN 0.467 nan 8.380 nan 0.000 0.423 497 A N 0.000 122.868 122.820 0.080 0.000 2.254 497 A HA 0.000 4.320 4.320 0.000 0.000 0.244 497 A CA 0.000 52.087 52.037 0.083 0.000 0.836 497 A CB 0.000 19.043 19.000 0.071 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486