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 2i0j_1_D DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDXXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXXXX LYDLLLEMLD AH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.890 176.870 0.034 0.000 1.165 306 L CA 0.000 54.858 54.840 0.030 0.000 0.813 306 L CB 0.000 42.086 42.059 0.046 0.000 0.961 307 A N 0.433 123.284 122.820 0.052 0.000 1.978 307 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 307 A C 1.884 179.477 177.584 0.016 0.000 1.170 307 A CA 1.822 53.877 52.037 0.029 0.000 0.636 307 A CB -0.664 18.355 19.000 0.031 0.000 0.810 307 A HN 0.499 nan 8.150 nan 0.000 0.448 308 L N 0.451 121.695 121.223 0.035 0.000 2.349 308 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 308 L C 2.479 179.353 176.870 0.008 0.000 1.130 308 L CA 1.455 56.308 54.840 0.020 0.000 0.791 308 L CB -0.501 41.584 42.059 0.043 0.000 0.918 308 L HN 0.632 nan 8.230 nan 0.000 0.444 309 S N -1.466 114.238 115.700 0.007 0.000 2.511 309 S HA 0.180 4.650 4.470 -0.000 0.000 0.214 309 S C 0.745 175.338 174.600 -0.012 0.000 0.997 309 S CA -0.481 57.718 58.200 -0.002 0.000 0.908 309 S CB -0.131 63.070 63.200 0.002 0.000 0.803 309 S HN 0.186 nan 8.310 nan 0.000 0.504 310 L N 3.558 124.773 121.223 -0.014 0.000 2.514 310 L HA 0.190 4.530 4.340 -0.000 0.000 0.280 310 L C 1.046 177.891 176.870 -0.042 0.000 1.223 310 L CA -0.051 54.775 54.840 -0.024 0.000 0.864 310 L CB 0.412 42.458 42.059 -0.022 0.000 1.118 310 L HN 0.362 nan 8.230 nan 0.000 0.494 311 T N -0.121 114.401 114.554 -0.053 0.000 2.899 311 T HA 0.410 4.759 4.350 -0.000 0.000 0.284 311 T C 1.223 175.846 174.700 -0.128 0.000 1.004 311 T CA -0.289 61.758 62.100 -0.089 0.000 1.043 311 T CB 1.662 70.480 68.868 -0.085 0.000 1.013 311 T HN 0.658 nan 8.240 nan 0.000 0.518 312 A N 1.915 124.599 122.820 -0.227 0.000 1.894 312 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 312 A C 2.003 179.474 177.584 -0.188 0.000 1.237 312 A CA 2.306 54.159 52.037 -0.306 0.000 0.660 312 A CB -1.292 17.206 19.000 -0.837 0.000 0.835 312 A HN 0.959 nan 8.150 nan 0.000 0.461 313 D N -0.770 119.521 120.400 -0.182 0.000 2.263 313 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 313 D C 2.081 178.365 176.300 -0.027 0.000 0.971 313 D CA 1.414 55.388 54.000 -0.045 0.000 0.867 313 D CB -0.311 40.484 40.800 -0.007 0.000 0.929 313 D HN 0.732 nan 8.370 nan 0.000 0.492 314 Q N -0.415 119.359 119.800 -0.043 0.000 2.163 314 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 314 Q C 2.035 178.022 176.000 -0.022 0.000 0.954 314 Q CA 0.438 56.227 55.803 -0.025 0.000 0.851 314 Q CB -0.011 28.710 28.738 -0.027 0.000 0.928 314 Q HN 0.116 nan 8.270 nan 0.000 0.459 315 M N 0.554 120.133 119.600 -0.035 0.000 2.067 315 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 315 M C 1.990 178.279 176.300 -0.018 0.000 1.069 315 M CA 1.526 56.808 55.300 -0.030 0.000 1.117 315 M CB -0.390 32.186 32.600 -0.040 0.000 1.334 315 M HN -0.002 nan 8.290 nan 0.000 0.407 316 V N -0.745 119.164 119.914 -0.009 0.000 2.233 316 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 316 V C 2.500 178.602 176.094 0.013 0.000 1.050 316 V CA 2.204 64.509 62.300 0.007 0.000 1.010 316 V CB -1.363 30.477 31.823 0.028 0.000 0.637 316 V HN 0.692 nan 8.190 nan 0.000 0.444 317 S N -0.432 115.277 115.700 0.014 0.000 2.368 317 S HA -0.306 4.164 4.470 -0.000 0.000 0.226 317 S C 2.130 176.742 174.600 0.020 0.000 1.044 317 S CA 2.128 60.340 58.200 0.020 0.000 1.062 317 S CB -0.512 62.697 63.200 0.015 0.000 0.931 317 S HN 0.661 nan 8.310 nan 0.000 0.440 318 A N 1.553 124.379 122.820 0.009 0.000 1.865 318 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 318 A C 2.276 179.869 177.584 0.015 0.000 1.191 318 A CA 1.774 53.814 52.037 0.005 0.000 0.623 318 A CB -1.064 17.929 19.000 -0.012 0.000 0.826 318 A HN 0.585 nan 8.150 nan 0.000 0.444 319 L N -0.724 120.506 121.223 0.011 0.000 2.013 319 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 319 L C 2.663 179.581 176.870 0.080 0.000 1.073 319 L CA 1.513 56.375 54.840 0.037 0.000 0.753 319 L CB -0.663 41.403 42.059 0.012 0.000 0.890 319 L HN 0.410 nan 8.230 nan 0.000 0.432 320 L N -0.640 120.617 121.223 0.057 0.000 2.083 320 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 320 L C 2.066 178.986 176.870 0.083 0.000 1.083 320 L CA 1.283 56.163 54.840 0.068 0.000 0.752 320 L CB -0.576 41.515 42.059 0.053 0.000 0.899 320 L HN 0.257 nan 8.230 nan 0.000 0.433 321 D N 0.209 120.651 120.400 0.070 0.000 2.144 321 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 321 D C 2.225 178.587 176.300 0.103 0.000 0.978 321 D CA 1.262 55.306 54.000 0.073 0.000 0.833 321 D CB -0.054 40.777 40.800 0.052 0.000 0.961 321 D HN 0.275 nan 8.370 nan 0.000 0.470 322 A N 0.790 123.682 122.820 0.121 0.000 2.070 322 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 322 A C 0.858 178.657 177.584 0.358 0.000 1.159 322 A CA 0.670 52.819 52.037 0.187 0.000 0.656 322 A CB -0.274 18.782 19.000 0.093 0.000 0.800 322 A HN 0.032 nan 8.150 nan 0.000 0.453 323 E N 1.208 121.570 120.200 0.269 0.000 2.765 323 E HA 0.028 4.378 4.350 -0.000 0.000 0.256 323 E C -2.016 174.664 176.600 0.132 0.000 0.935 323 E CA -0.707 55.797 56.400 0.174 0.000 0.954 323 E CB 0.117 29.884 29.700 0.112 0.000 0.908 323 E HN 0.450 nan 8.360 nan 0.000 0.500 324 P HA 0.271 nan 4.420 nan 0.000 0.276 324 P C -2.294 175.000 177.300 -0.010 0.000 1.252 324 P CA -1.119 62.010 63.100 0.047 0.000 0.802 324 P CB 0.012 31.718 31.700 0.010 0.000 1.035 325 P HA 0.352 nan 4.420 nan 0.000 0.276 325 P C -0.345 176.899 177.300 -0.093 0.000 1.261 325 P CA -0.341 62.708 63.100 -0.086 0.000 0.800 325 P CB 0.854 32.471 31.700 -0.138 0.000 1.066 326 I N 1.242 121.790 120.570 -0.038 0.000 2.297 326 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 326 I C 0.703 176.807 176.117 -0.023 0.000 1.033 326 I CA -0.641 60.634 61.300 -0.041 0.000 1.253 326 I CB 0.380 38.356 38.000 -0.040 0.000 1.396 326 I HN 0.099 nan 8.210 nan 0.000 0.476 327 L N 5.904 127.108 121.223 -0.032 0.000 2.456 327 L HA 0.344 4.684 4.340 -0.000 0.000 0.257 327 L C -0.578 176.312 176.870 0.034 0.000 1.162 327 L CA -0.596 54.279 54.840 0.059 0.000 0.808 327 L CB 0.314 42.404 42.059 0.052 0.000 1.136 327 L HN 0.356 nan 8.230 nan 0.000 0.466 328 Y N -0.408 119.917 120.300 0.041 0.000 2.453 328 Y HA 0.227 4.777 4.550 -0.000 0.000 0.326 328 Y C 0.636 176.585 175.900 0.082 0.000 1.186 328 Y CA -0.355 57.783 58.100 0.064 0.000 1.200 328 Y CB 1.866 40.364 38.460 0.064 0.000 1.247 328 Y HN 0.484 nan 8.280 nan 0.000 0.482 329 S N 1.065 116.890 115.700 0.209 0.000 2.548 329 S HA 0.118 4.588 4.470 -0.000 0.000 0.277 329 S C -0.351 174.408 174.600 0.264 0.000 1.315 329 S CA -0.612 57.688 58.200 0.166 0.000 1.050 329 S CB 0.143 63.388 63.200 0.075 0.000 0.918 329 S HN 0.666 nan 8.310 nan 0.000 0.497 330 E N 3.308 123.626 120.200 0.195 0.000 2.052 330 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 330 E C -1.032 175.738 176.600 0.283 0.000 1.071 330 E CA -0.206 56.312 56.400 0.197 0.000 0.851 330 E CB 0.361 30.136 29.700 0.124 0.000 1.066 330 E HN 0.594 nan 8.360 nan 0.000 0.396 331 Y N 1.342 121.670 120.300 0.047 0.000 2.963 331 Y HA 0.155 4.705 4.550 -0.000 0.000 0.403 331 Y C -1.843 174.079 175.900 0.037 0.000 1.137 331 Y CA -1.299 56.821 58.100 0.034 0.000 1.267 331 Y CB 0.396 38.873 38.460 0.028 0.000 1.553 331 Y HN 0.209 nan 8.280 nan 0.000 0.491 342 M N 2.266 121.829 119.600 -0.062 0.000 2.077 342 M HA 0.227 4.707 4.480 -0.000 0.000 0.261 342 M C 1.830 178.075 176.300 -0.092 0.000 1.070 342 M CA 1.984 57.228 55.300 -0.092 0.000 1.125 342 M CB -0.492 32.067 32.600 -0.068 0.000 1.339 342 M HN 0.369 nan 8.290 nan 0.000 0.409 343 M N -0.267 119.309 119.600 -0.040 0.000 2.117 343 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 343 M C 2.254 178.532 176.300 -0.036 0.000 1.065 343 M CA 1.750 57.039 55.300 -0.018 0.000 1.114 343 M CB -2.323 30.284 32.600 0.012 0.000 1.361 343 M HN 0.470 nan 8.290 nan 0.000 0.408 344 G N 0.621 109.400 108.800 -0.036 0.000 2.586 344 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 344 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 344 G C 1.682 176.555 174.900 -0.045 0.000 1.216 344 G CA 0.962 46.043 45.100 -0.030 0.000 0.786 344 G HN 0.417 nan 8.290 nan 0.000 0.583 345 L N -0.061 121.113 121.223 -0.083 0.000 2.012 345 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 345 L C 3.045 179.844 176.870 -0.119 0.000 1.073 345 L CA 0.860 55.631 54.840 -0.116 0.000 0.748 345 L CB -0.495 41.431 42.059 -0.222 0.000 0.891 345 L HN 0.223 nan 8.230 nan 0.000 0.431 346 L N -1.059 120.066 121.223 -0.163 0.000 2.017 346 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 346 L C 2.630 179.473 176.870 -0.046 0.000 1.073 346 L CA 1.538 56.272 54.840 -0.177 0.000 0.745 346 L CB -0.911 40.990 42.059 -0.263 0.000 0.894 346 L HN 0.272 nan 8.230 nan 0.000 0.432 347 T N -0.678 113.866 114.554 -0.017 0.000 2.708 347 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 347 T C 1.812 176.522 174.700 0.016 0.000 1.037 347 T CA 1.424 63.536 62.100 0.020 0.000 1.146 347 T CB -0.316 68.559 68.868 0.013 0.000 0.865 347 T HN 0.319 nan 8.240 nan 0.000 0.435 348 N N 0.832 119.536 118.700 0.005 0.000 2.149 348 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 348 N C 1.948 177.479 175.510 0.035 0.000 1.019 348 N CA 0.989 54.049 53.050 0.017 0.000 0.857 348 N CB -0.200 38.298 38.487 0.019 0.000 0.997 348 N HN 0.215 nan 8.380 nan 0.000 0.426 349 L N 1.432 122.675 121.223 0.033 0.000 1.994 349 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 349 L C 2.342 179.261 176.870 0.082 0.000 1.071 349 L CA 1.942 56.818 54.840 0.058 0.000 0.745 349 L CB -1.009 41.078 42.059 0.047 0.000 0.892 349 L HN 0.110 nan 8.230 nan 0.000 0.431 350 A N -0.852 122.021 122.820 0.089 0.000 1.940 350 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 350 A C 1.969 179.598 177.584 0.075 0.000 1.176 350 A CA 1.935 54.047 52.037 0.126 0.000 0.631 350 A CB -0.849 18.262 19.000 0.185 0.000 0.814 350 A HN 0.566 nan 8.150 nan 0.000 0.446 351 D N -0.507 119.912 120.400 0.033 0.000 2.097 351 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 351 D C 2.184 178.499 176.300 0.025 0.000 0.984 351 D CA 1.145 55.141 54.000 -0.006 0.000 0.826 351 D CB -0.350 40.440 40.800 -0.016 0.000 0.973 351 D HN 0.422 nan 8.370 nan 0.000 0.460 352 R N 0.519 121.057 120.500 0.062 0.000 2.152 352 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 352 R C 2.111 178.520 176.300 0.182 0.000 1.117 352 R CA 0.759 56.922 56.100 0.105 0.000 0.981 352 R CB -0.015 30.360 30.300 0.127 0.000 0.870 352 R HN 0.323 nan 8.270 nan 0.000 0.451 353 E N 0.330 120.625 120.200 0.159 0.000 2.152 353 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 353 E C 1.781 178.480 176.600 0.164 0.000 0.983 353 E CA 0.466 56.977 56.400 0.185 0.000 0.818 353 E CB 0.046 29.823 29.700 0.128 0.000 0.758 353 E HN 0.070 nan 8.360 nan 0.000 0.467 354 L N 0.622 121.905 121.223 0.101 0.000 2.043 354 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 354 L C 2.181 179.079 176.870 0.046 0.000 1.075 354 L CA 1.387 56.262 54.840 0.059 0.000 0.752 354 L CB -0.431 41.603 42.059 -0.040 0.000 0.891 354 L HN -0.010 nan 8.230 nan 0.000 0.432 355 V N -0.893 119.026 119.914 0.008 0.000 2.237 355 V HA -0.344 3.776 4.120 -0.000 0.000 0.245 355 V C 2.474 178.538 176.094 -0.049 0.000 1.046 355 V CA 2.010 64.269 62.300 -0.069 0.000 1.007 355 V CB -0.962 30.752 31.823 -0.181 0.000 0.638 355 V HN 0.527 nan 8.190 nan 0.000 0.445 356 H N -0.965 118.144 119.070 0.064 0.000 2.518 356 H HA -0.112 4.443 4.556 -0.000 0.000 0.289 356 H C 2.144 177.548 175.328 0.127 0.000 1.051 356 H CA 1.826 57.925 56.048 0.085 0.000 1.280 356 H CB -0.115 29.689 29.762 0.070 0.000 1.380 356 H HN 0.418 nan 8.280 nan 0.000 0.566 357 M N 0.301 120.033 119.600 0.221 0.000 2.200 357 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 357 M C 1.930 178.417 176.300 0.312 0.000 1.066 357 M CA 1.143 56.589 55.300 0.243 0.000 1.127 357 M CB 0.081 32.789 32.600 0.180 0.000 1.379 357 M HN 0.086 nan 8.290 nan 0.000 0.420 358 I N 0.795 121.475 120.570 0.182 0.000 2.142 358 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 358 I C 1.894 178.085 176.117 0.124 0.000 1.078 358 I CA 1.120 62.499 61.300 0.132 0.000 1.343 358 I CB -0.874 37.169 38.000 0.071 0.000 1.046 358 I HN 0.367 nan 8.210 nan 0.000 0.405 359 N N 0.251 119.025 118.700 0.123 0.000 2.137 359 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 359 N C 1.462 177.052 175.510 0.132 0.000 1.017 359 N CA 1.543 54.659 53.050 0.110 0.000 0.859 359 N CB -0.523 38.032 38.487 0.113 0.000 1.002 359 N HN 0.533 nan 8.380 nan 0.000 0.428 360 W N 2.063 123.372 121.300 0.015 0.000 2.352 360 W HA -0.043 4.617 4.660 -0.000 0.000 0.322 360 W C 2.461 178.933 176.519 -0.077 0.000 1.208 360 W CA 2.236 59.571 57.345 -0.017 0.000 1.286 360 W CB -0.771 28.678 29.460 -0.018 0.000 1.167 360 W HN 0.067 nan 8.180 nan 0.000 0.469 361 A N 1.028 123.634 122.820 -0.356 0.000 1.915 361 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 361 A C 1.955 179.190 177.584 -0.581 0.000 1.198 361 A CA 2.654 54.133 52.037 -0.930 0.000 0.647 361 A CB -1.070 17.526 19.000 -0.673 0.000 0.825 361 A HN 0.470 nan 8.150 nan 0.000 0.456 362 K N -0.847 119.483 120.400 -0.117 0.000 2.281 362 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 362 K C 1.689 178.279 176.600 -0.017 0.000 1.046 362 K CA 1.363 57.701 56.287 0.084 0.000 0.938 362 K CB -0.131 32.416 32.500 0.079 0.000 0.737 362 K HN 0.496 nan 8.250 nan 0.000 0.458 363 R N 0.439 120.840 120.500 -0.164 0.000 2.334 363 R HA 0.110 4.450 4.340 -0.000 0.000 0.216 363 R C -0.089 176.072 176.300 -0.231 0.000 0.905 363 R CA 0.004 56.017 56.100 -0.145 0.000 1.064 363 R CB 0.386 30.628 30.300 -0.097 0.000 1.046 363 R HN -0.085 nan 8.270 nan 0.000 0.508 364 V N 4.323 124.002 119.914 -0.392 0.000 2.439 364 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 364 V C -2.078 173.939 176.094 -0.129 0.000 1.040 364 V CA -1.730 60.340 62.300 -0.384 0.000 1.002 364 V CB 0.736 32.165 31.823 -0.657 0.000 1.000 364 V HN -0.042 nan 8.190 nan 0.000 0.477 365 P HA 0.086 nan 4.420 nan 0.000 0.255 365 P C 1.026 178.345 177.300 0.032 0.000 1.161 365 P CA 1.735 64.827 63.100 -0.014 0.000 0.768 365 P CB 0.170 31.854 31.700 -0.026 0.000 0.746 366 G N 2.648 111.512 108.800 0.107 0.000 2.213 366 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.236 366 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.236 366 G C 0.754 175.839 174.900 0.309 0.000 0.991 366 G CA 0.077 45.327 45.100 0.249 0.000 0.629 366 G HN 0.472 nan 8.290 nan 0.000 0.517 367 F N 2.354 122.318 119.950 0.024 0.000 2.060 367 F HA 0.027 4.553 4.527 -0.000 0.000 0.295 367 F C 2.813 178.618 175.800 0.009 0.000 1.120 367 F CA 2.948 60.947 58.000 -0.002 0.000 1.205 367 F CB -0.551 38.386 39.000 -0.106 0.000 0.986 367 F HN 0.441 nan 8.300 nan 0.000 0.470 368 V N -1.775 118.135 119.914 -0.007 0.000 2.688 368 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 368 V C 1.465 177.468 176.094 -0.151 0.000 1.084 368 V CA 2.073 64.302 62.300 -0.119 0.000 1.103 368 V CB -1.140 30.672 31.823 -0.018 0.000 0.688 368 V HN 0.267 nan 8.190 nan 0.000 0.480 369 D N 0.586 120.919 120.400 -0.112 0.000 2.378 369 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 369 D C 0.808 176.962 176.300 -0.244 0.000 1.012 369 D CA 0.532 54.421 54.000 -0.185 0.000 0.905 369 D CB -0.013 40.627 40.800 -0.268 0.000 0.895 369 D HN 0.473 nan 8.370 nan 0.000 0.532 370 L N 0.286 121.368 121.223 -0.235 0.000 2.431 370 L HA 0.224 4.564 4.340 -0.000 0.000 0.260 370 L C 1.156 177.892 176.870 -0.224 0.000 1.098 370 L CA -0.773 53.930 54.840 -0.228 0.000 0.800 370 L CB 0.842 42.753 42.059 -0.247 0.000 1.210 370 L HN -0.110 nan 8.230 nan 0.000 0.465 371 T N -2.014 112.430 114.554 -0.183 0.000 2.860 371 T HA 0.130 4.480 4.350 -0.000 0.000 0.299 371 T C 1.135 175.764 174.700 -0.117 0.000 1.045 371 T CA -0.579 61.446 62.100 -0.126 0.000 1.071 371 T CB 0.955 69.771 68.868 -0.086 0.000 0.985 371 T HN 0.535 nan 8.240 nan 0.000 0.537 372 L N 0.603 121.787 121.223 -0.064 0.000 2.017 372 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 372 L C 2.859 179.728 176.870 -0.001 0.000 1.073 372 L CA 1.903 56.715 54.840 -0.046 0.000 0.745 372 L CB -0.641 41.412 42.059 -0.009 0.000 0.894 372 L HN 0.938 nan 8.230 nan 0.000 0.432 373 H N -0.205 118.863 119.070 -0.004 0.000 2.352 373 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 373 H C 1.505 176.901 175.328 0.114 0.000 1.097 373 H CA 2.219 58.317 56.048 0.083 0.000 1.311 373 H CB 0.096 29.906 29.762 0.079 0.000 1.377 373 H HN 0.406 nan 8.280 nan 0.000 0.504 374 D N 0.278 120.631 120.400 -0.078 0.000 2.183 374 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 374 D C 2.488 178.829 176.300 0.069 0.000 0.969 374 D CA 0.715 54.688 54.000 -0.046 0.000 0.842 374 D CB -0.127 40.546 40.800 -0.212 0.000 0.957 374 D HN 0.528 nan 8.370 nan 0.000 0.484 375 Q N -0.120 119.623 119.800 -0.095 0.000 2.079 375 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 375 Q C 2.179 178.258 176.000 0.132 0.000 0.974 375 Q CA 0.758 56.493 55.803 -0.113 0.000 0.840 375 Q CB 0.102 28.639 28.738 -0.336 0.000 0.898 375 Q HN 0.154 nan 8.270 nan 0.000 0.430 376 V N 0.649 120.554 119.914 -0.015 0.000 2.427 376 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 376 V C 2.269 178.319 176.094 -0.074 0.000 1.051 376 V CA 1.839 64.059 62.300 -0.133 0.000 1.048 376 V CB -0.652 30.911 31.823 -0.433 0.000 0.666 376 V HN 0.523 nan 8.190 nan 0.000 0.456 377 H N -0.307 118.733 119.070 -0.049 0.000 2.428 377 H HA -0.003 4.553 4.556 -0.000 0.000 0.296 377 H C 2.118 177.528 175.328 0.136 0.000 1.062 377 H CA 1.383 57.492 56.048 0.101 0.000 1.350 377 H CB 0.132 29.973 29.762 0.132 0.000 1.403 377 H HN 0.359 nan 8.280 nan 0.000 0.533 378 L N 0.122 121.508 121.223 0.273 0.000 2.072 378 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 378 L C 2.836 179.795 176.870 0.149 0.000 1.079 378 L CA 0.564 55.537 54.840 0.222 0.000 0.752 378 L CB -0.248 42.054 42.059 0.405 0.000 0.906 378 L HN 0.221 nan 8.230 nan 0.000 0.436 379 L N -0.305 121.035 121.223 0.194 0.000 2.027 379 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 379 L C 2.616 179.610 176.870 0.206 0.000 1.074 379 L CA 1.363 56.313 54.840 0.183 0.000 0.745 379 L CB -0.467 41.695 42.059 0.173 0.000 0.898 379 L HN 0.350 nan 8.230 nan 0.000 0.433 380 E N -0.320 119.956 120.200 0.127 0.000 2.130 380 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 380 E C 2.209 178.959 176.600 0.250 0.000 0.998 380 E CA 1.676 58.193 56.400 0.194 0.000 0.806 380 E CB -0.032 29.726 29.700 0.097 0.000 0.738 380 E HN 0.286 nan 8.360 nan 0.000 0.459 381 S N -1.232 114.484 115.700 0.027 0.000 2.461 381 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 381 S C 1.354 175.935 174.600 -0.033 0.000 1.005 381 S CA 0.833 59.002 58.200 -0.050 0.000 0.942 381 S CB 0.086 63.154 63.200 -0.219 0.000 0.776 381 S HN 0.421 nan 8.310 nan 0.000 0.514 382 A N 0.580 123.416 122.820 0.026 0.000 2.603 382 A HA 0.304 4.624 4.320 -0.000 0.000 0.277 382 A C 1.373 178.946 177.584 -0.018 0.000 1.158 382 A CA -0.170 51.849 52.037 -0.030 0.000 0.962 382 A CB -0.494 18.517 19.000 0.019 0.000 1.189 382 A HN 0.805 nan 8.150 nan 0.000 0.552 383 W N -0.849 120.458 121.300 0.013 0.000 2.358 383 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 383 W C 1.013 177.538 176.519 0.009 0.000 1.208 383 W CA 1.227 58.582 57.345 0.017 0.000 1.274 383 W CB -0.980 28.493 29.460 0.021 0.000 1.138 383 W HN 0.289 nan 8.180 nan 0.000 0.515 384 L N 1.874 122.362 121.223 -1.225 0.000 2.109 384 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 384 L C 2.583 179.196 176.870 -0.428 0.000 1.086 384 L CA 1.950 56.164 54.840 -1.042 0.000 0.760 384 L CB -0.934 40.272 42.059 -1.421 0.000 0.910 384 L HN -0.018 nan 8.230 nan 0.000 0.437 385 E N -0.439 119.558 120.200 -0.340 0.000 2.077 385 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 385 E C 2.268 178.802 176.600 -0.111 0.000 0.989 385 E CA 1.662 57.957 56.400 -0.175 0.000 0.800 385 E CB -0.194 29.432 29.700 -0.124 0.000 0.746 385 E HN 0.534 nan 8.360 nan 0.000 0.452 386 I N 1.082 121.593 120.570 -0.098 0.000 2.179 386 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 386 I C 2.438 178.506 176.117 -0.081 0.000 1.088 386 I CA 0.983 62.224 61.300 -0.098 0.000 1.357 386 I CB -0.221 37.730 38.000 -0.081 0.000 1.051 386 I HN 0.129 nan 8.210 nan 0.000 0.409 387 L N -0.232 120.972 121.223 -0.030 0.000 2.042 387 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 387 L C 2.662 179.530 176.870 -0.004 0.000 1.076 387 L CA 1.550 56.401 54.840 0.017 0.000 0.749 387 L CB -0.410 41.711 42.059 0.104 0.000 0.893 387 L HN 0.323 nan 8.230 nan 0.000 0.432 388 M N -0.757 118.817 119.600 -0.043 0.000 2.099 388 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 388 M C 2.377 178.672 176.300 -0.009 0.000 1.067 388 M CA 1.753 57.021 55.300 -0.054 0.000 1.124 388 M CB -0.344 32.204 32.600 -0.088 0.000 1.353 388 M HN 0.191 nan 8.290 nan 0.000 0.410 389 I N 0.443 121.039 120.570 0.043 0.000 2.454 389 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 389 I C 2.140 178.470 176.117 0.356 0.000 1.156 389 I CA 1.425 62.843 61.300 0.198 0.000 1.433 389 I CB -0.274 37.840 38.000 0.190 0.000 1.082 389 I HN 0.260 nan 8.210 nan 0.000 0.432 390 G N 0.729 109.660 108.800 0.218 0.000 2.404 390 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 390 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 390 G C 1.479 176.466 174.900 0.145 0.000 1.174 390 G CA 0.850 46.105 45.100 0.258 0.000 0.780 390 G HN 0.379 nan 8.290 nan 0.000 0.537 391 L N 1.007 122.240 121.223 0.018 0.000 1.948 391 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 391 L C 2.881 179.682 176.870 -0.115 0.000 1.074 391 L CA 1.670 56.434 54.840 -0.126 0.000 0.753 391 L CB -0.983 40.915 42.059 -0.268 0.000 0.888 391 L HN 0.069 nan 8.230 nan 0.000 0.432 392 V N 0.012 119.868 119.914 -0.097 0.000 2.418 392 V HA -0.377 3.743 4.120 -0.000 0.000 0.258 392 V C 2.201 178.320 176.094 0.041 0.000 1.088 392 V CA 2.435 64.670 62.300 -0.107 0.000 1.091 392 V CB -0.938 30.773 31.823 -0.186 0.000 0.669 392 V HN 0.790 nan 8.190 nan 0.000 0.461 393 W N 1.933 123.194 121.300 -0.065 0.000 2.408 393 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 393 W C 2.548 178.937 176.519 -0.217 0.000 1.190 393 W CA 1.558 58.796 57.345 -0.180 0.000 1.321 393 W CB -0.161 28.882 29.460 -0.695 0.000 1.143 393 W HN 0.304 nan 8.180 nan 0.000 0.501 394 R N 0.273 120.611 120.500 -0.269 0.000 2.307 394 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 394 R C 1.294 177.458 176.300 -0.228 0.000 1.000 394 R CA 1.147 57.037 56.100 -0.349 0.000 1.023 394 R CB -0.621 29.590 30.300 -0.148 0.000 0.908 394 R HN -0.115 nan 8.270 nan 0.000 0.473 395 S N 0.564 116.141 115.700 -0.205 0.000 2.614 395 S HA 0.237 4.707 4.470 -0.000 0.000 0.230 395 S C 1.287 175.807 174.600 -0.134 0.000 0.952 395 S CA -0.232 57.896 58.200 -0.120 0.000 0.949 395 S CB 0.171 63.249 63.200 -0.203 0.000 0.786 395 S HN 0.272 nan 8.310 nan 0.000 0.478 396 M N 0.829 120.275 119.600 -0.257 0.000 2.200 396 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 396 M C 0.869 176.998 176.300 -0.286 0.000 1.066 396 M CA 1.354 56.490 55.300 -0.273 0.000 1.127 396 M CB -0.205 32.143 32.600 -0.420 0.000 1.379 396 M HN 0.253 nan 8.290 nan 0.000 0.420 397 E N -0.244 119.714 120.200 -0.404 0.000 2.349 397 E HA 0.034 4.384 4.350 -0.000 0.000 0.201 397 E C -0.459 175.620 176.600 -0.869 0.000 1.087 397 E CA 0.039 56.110 56.400 -0.549 0.000 1.128 397 E CB 0.137 29.493 29.700 -0.573 0.000 1.188 397 E HN 0.434 nan 8.360 nan 0.000 0.445 398 H N 0.405 119.396 119.070 -0.132 0.000 2.712 398 H HA 0.147 4.703 4.556 -0.000 0.000 0.226 398 H C -2.531 172.747 175.328 -0.084 0.000 1.422 398 H CA -1.907 54.082 56.048 -0.098 0.000 1.270 398 H CB 0.208 29.907 29.762 -0.104 0.000 1.891 398 H HN 0.140 nan 8.280 nan 0.000 0.518 399 P HA -0.066 nan 4.420 nan 0.000 0.261 399 P C 1.234 178.536 177.300 0.004 0.000 1.165 399 P CA 1.699 64.782 63.100 -0.028 0.000 0.759 399 P CB 0.725 32.399 31.700 -0.043 0.000 0.772 400 G N 2.140 110.943 108.800 0.004 0.000 2.199 400 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 400 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 400 G C 0.018 174.947 174.900 0.049 0.000 0.982 400 G CA 0.203 45.318 45.100 0.024 0.000 0.632 400 G HN 0.616 nan 8.290 nan 0.000 0.529 401 K N -0.714 119.710 120.400 0.039 0.000 2.443 401 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 401 K C -0.722 175.851 176.600 -0.044 0.000 0.972 401 K CA -0.956 55.357 56.287 0.043 0.000 0.833 401 K CB 2.063 34.589 32.500 0.043 0.000 1.317 401 K HN 0.064 nan 8.250 nan 0.000 0.441 402 L N 2.739 123.901 121.223 -0.103 0.000 2.316 402 L HA 0.325 4.665 4.340 -0.000 0.000 0.280 402 L C -0.610 176.030 176.870 -0.383 0.000 1.006 402 L CA -0.870 53.742 54.840 -0.379 0.000 0.836 402 L CB 1.247 42.857 42.059 -0.749 0.000 1.221 402 L HN 0.363 nan 8.230 nan 0.000 0.418 403 L N 3.600 124.608 121.223 -0.359 0.000 2.391 403 L HA 0.186 4.525 4.340 -0.000 0.000 0.249 403 L C 0.742 177.446 176.870 -0.277 0.000 1.308 403 L CA 0.539 55.200 54.840 -0.299 0.000 1.209 403 L CB -0.554 41.312 42.059 -0.322 0.000 1.401 403 L HN 0.391 nan 8.230 nan 0.000 0.416 404 F N 1.747 121.611 119.950 -0.142 0.000 2.091 404 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 404 F C 1.589 177.312 175.800 -0.128 0.000 1.103 404 F CA 1.466 59.394 58.000 -0.120 0.000 1.228 404 F CB -0.379 38.562 39.000 -0.098 0.000 0.984 404 F HN 0.522 nan 8.300 nan 0.000 0.477 405 A N -1.922 120.912 122.820 0.024 0.000 2.569 405 A HA 0.559 4.879 4.320 -0.000 0.000 0.290 405 A C -2.069 175.383 177.584 -0.220 0.000 1.136 405 A CA -1.093 50.867 52.037 -0.129 0.000 0.710 405 A CB 0.504 19.446 19.000 -0.096 0.000 1.303 405 A HN -0.140 nan 8.150 nan 0.000 0.413 406 P HA -0.055 nan 4.420 nan 0.000 0.223 406 P C 0.501 177.718 177.300 -0.138 0.000 1.151 406 P CA 1.322 64.227 63.100 -0.325 0.000 0.787 406 P CB 0.161 31.555 31.700 -0.509 0.000 0.788 407 N N -0.511 118.139 118.700 -0.084 0.000 2.328 407 N HA 0.118 4.858 4.740 -0.000 0.000 0.247 407 N C -0.357 175.254 175.510 0.167 0.000 1.165 407 N CA -0.074 53.063 53.050 0.144 0.000 0.873 407 N CB 0.152 38.843 38.487 0.341 0.000 1.125 407 N HN 0.041 nan 8.380 nan 0.000 0.513 408 L N 0.718 121.972 121.223 0.051 0.000 2.422 408 L HA 0.434 4.774 4.340 -0.000 0.000 0.263 408 L C -1.870 175.044 176.870 0.074 0.000 1.372 408 L CA -0.454 54.412 54.840 0.043 0.000 0.857 408 L CB 1.011 43.068 42.059 -0.004 0.000 1.024 408 L HN 0.104 nan 8.230 nan 0.000 0.507 409 L N 3.399 124.646 121.223 0.040 0.000 2.262 409 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 409 L C -1.209 175.718 176.870 0.095 0.000 1.035 409 L CA -0.017 54.828 54.840 0.008 0.000 0.820 409 L CB 0.719 42.718 42.059 -0.100 0.000 1.204 409 L HN 0.419 nan 8.230 nan 0.000 0.424 410 L N 3.382 124.736 121.223 0.217 0.000 2.334 410 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 410 L C -0.775 176.273 176.870 0.296 0.000 1.018 410 L CA -1.021 53.990 54.840 0.286 0.000 0.811 410 L CB 1.809 44.174 42.059 0.511 0.000 1.271 410 L HN 0.603 nan 8.230 nan 0.000 0.443 411 D N -1.048 119.479 120.400 0.212 0.000 2.350 411 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 411 D C 0.730 177.079 176.300 0.082 0.000 0.989 411 D CA -0.943 53.156 54.000 0.165 0.000 0.921 411 D CB 1.300 42.142 40.800 0.070 0.000 1.297 411 D HN 0.422 nan 8.370 nan 0.000 0.490 412 R N 0.539 121.096 120.500 0.094 0.000 2.165 412 R HA -0.317 4.023 4.340 -0.000 0.000 0.254 412 R C 1.242 177.416 176.300 -0.210 0.000 1.153 412 R CA 1.966 58.050 56.100 -0.026 0.000 0.971 412 R CB -0.339 29.977 30.300 0.026 0.000 0.878 412 R HN 0.503 nan 8.270 nan 0.000 0.449 413 N N 0.613 119.238 118.700 -0.126 0.000 2.025 413 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 413 N C 1.685 177.077 175.510 -0.195 0.000 1.044 413 N CA 1.751 54.722 53.050 -0.131 0.000 0.851 413 N CB -0.373 38.072 38.487 -0.069 0.000 1.036 413 N HN 0.426 nan 8.380 nan 0.000 0.422 414 Q N -0.511 119.178 119.800 -0.186 0.000 2.376 414 Q HA -0.068 4.272 4.340 -0.000 0.000 0.211 414 Q C 1.788 177.577 176.000 -0.353 0.000 0.986 414 Q CA 1.160 56.850 55.803 -0.190 0.000 0.886 414 Q CB -0.255 28.427 28.738 -0.093 0.000 0.927 414 Q HN 0.410 nan 8.270 nan 0.000 0.457 415 G N 0.931 109.322 108.800 -0.681 0.000 2.511 415 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 415 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 415 G C 1.067 175.712 174.900 -0.425 0.000 1.133 415 G CA 0.030 44.546 45.100 -0.973 0.000 0.792 415 G HN 0.226 nan 8.290 nan 0.000 0.539 416 K N 1.018 121.247 120.400 -0.285 0.000 2.504 416 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 416 K C 2.467 179.003 176.600 -0.107 0.000 1.036 416 K CA 0.689 56.885 56.287 -0.152 0.000 0.984 416 K CB 0.054 32.486 32.500 -0.113 0.000 0.788 416 K HN 0.258 nan 8.250 nan 0.000 0.488 417 S N 0.663 116.288 115.700 -0.125 0.000 2.419 417 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 417 S C 0.706 175.280 174.600 -0.044 0.000 1.019 417 S CA 0.599 58.752 58.200 -0.079 0.000 0.982 417 S CB 0.096 63.244 63.200 -0.086 0.000 0.789 417 S HN 0.029 nan 8.310 nan 0.000 0.490 418 V N 1.362 121.256 119.914 -0.034 0.000 2.735 418 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 418 V C -0.255 175.873 176.094 0.057 0.000 1.061 418 V CA -1.102 61.215 62.300 0.028 0.000 0.913 418 V CB 1.791 33.658 31.823 0.074 0.000 1.005 418 V HN 0.317 nan 8.190 nan 0.000 0.428 419 E N 2.135 122.386 120.200 0.084 0.000 2.299 419 E HA 0.399 4.749 4.350 -0.000 0.000 0.272 419 E C 1.142 177.854 176.600 0.187 0.000 1.043 419 E CA 1.061 57.517 56.400 0.093 0.000 0.895 419 E CB 0.485 30.225 29.700 0.066 0.000 1.011 419 E HN 1.067 nan 8.360 nan 0.000 0.432 420 G N 4.168 113.032 108.800 0.107 0.000 2.195 420 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 420 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 420 G C 0.738 175.570 174.900 -0.113 0.000 0.984 420 G CA 0.443 45.596 45.100 0.088 0.000 0.633 420 G HN 0.627 nan 8.290 nan 0.000 0.525 421 M N 0.678 120.218 119.600 -0.100 0.000 2.388 421 M HA 0.143 4.623 4.480 -0.000 0.000 0.265 421 M C 2.422 178.744 176.300 0.037 0.000 1.088 421 M CA 1.720 56.953 55.300 -0.112 0.000 1.134 421 M CB 0.063 32.656 32.600 -0.013 0.000 1.384 421 M HN 0.196 nan 8.290 nan 0.000 0.447 422 V N 0.275 120.172 119.914 -0.029 0.000 2.427 422 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 422 V C 1.878 178.010 176.094 0.063 0.000 1.051 422 V CA 1.634 63.924 62.300 -0.017 0.000 1.048 422 V CB -1.019 30.765 31.823 -0.066 0.000 0.666 422 V HN 0.412 nan 8.190 nan 0.000 0.456 423 E N 0.575 120.793 120.200 0.031 0.000 2.051 423 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 423 E C 2.169 178.798 176.600 0.047 0.000 0.991 423 E CA 1.190 57.609 56.400 0.031 0.000 0.799 423 E CB -0.438 29.271 29.700 0.015 0.000 0.748 423 E HN 0.381 nan 8.360 nan 0.000 0.449 424 I N 0.286 120.878 120.570 0.036 0.000 2.069 424 I HA -0.271 3.899 4.170 -0.000 0.000 0.237 424 I C 2.191 178.350 176.117 0.071 0.000 1.053 424 I CA 1.427 62.740 61.300 0.023 0.000 1.311 424 I CB -1.167 36.819 38.000 -0.023 0.000 1.030 424 I HN 0.081 nan 8.210 nan 0.000 0.398 425 F N 1.686 121.617 119.950 -0.031 0.000 2.085 425 F HA -0.324 4.203 4.527 -0.000 0.000 0.299 425 F C 2.424 178.207 175.800 -0.029 0.000 1.096 425 F CA 2.191 60.188 58.000 -0.006 0.000 1.227 425 F CB -0.328 38.678 39.000 0.010 0.000 0.983 425 F HN 0.214 nan 8.300 nan 0.000 0.482 426 D N -0.578 119.930 120.400 0.180 0.000 2.178 426 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 426 D C 2.331 178.638 176.300 0.013 0.000 0.974 426 D CA 1.219 55.266 54.000 0.079 0.000 0.841 426 D CB -0.255 40.575 40.800 0.050 0.000 0.953 426 D HN 0.333 nan 8.370 nan 0.000 0.478 427 M N -0.129 119.471 119.600 -0.000 0.000 2.123 427 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 427 M C 2.369 178.624 176.300 -0.075 0.000 1.069 427 M CA 0.880 56.159 55.300 -0.036 0.000 1.133 427 M CB -0.299 32.291 32.600 -0.015 0.000 1.356 427 M HN -0.017 nan 8.290 nan 0.000 0.415 428 L N 0.424 121.585 121.223 -0.103 0.000 1.989 428 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 428 L C 2.481 179.244 176.870 -0.178 0.000 1.071 428 L CA 1.318 56.051 54.840 -0.178 0.000 0.749 428 L CB -0.740 41.156 42.059 -0.271 0.000 0.890 428 L HN 0.307 nan 8.230 nan 0.000 0.431 429 L N -0.468 120.677 121.223 -0.129 0.000 1.989 429 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 429 L C 2.908 179.724 176.870 -0.090 0.000 1.071 429 L CA 1.378 56.161 54.840 -0.095 0.000 0.749 429 L CB -0.795 41.252 42.059 -0.020 0.000 0.890 429 L HN 0.284 nan 8.230 nan 0.000 0.431 430 A N -0.597 122.180 122.820 -0.071 0.000 1.917 430 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 430 A C 2.350 179.878 177.584 -0.092 0.000 1.182 430 A CA 2.613 54.612 52.037 -0.062 0.000 0.633 430 A CB -0.999 17.971 19.000 -0.050 0.000 0.819 430 A HN 0.441 nan 8.150 nan 0.000 0.448 431 T N -0.925 113.540 114.554 -0.148 0.000 2.737 431 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 431 T C 2.262 176.737 174.700 -0.375 0.000 1.038 431 T CA 1.549 63.488 62.100 -0.268 0.000 1.144 431 T CB -0.363 68.305 68.868 -0.333 0.000 0.866 431 T HN 0.514 nan 8.240 nan 0.000 0.434 432 S N 0.792 116.318 115.700 -0.291 0.000 2.387 432 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 432 S C 2.320 176.858 174.600 -0.104 0.000 1.035 432 S CA 1.705 59.775 58.200 -0.217 0.000 1.014 432 S CB -0.478 62.619 63.200 -0.172 0.000 0.836 432 S HN 0.452 nan 8.310 nan 0.000 0.466 433 S N 0.867 116.516 115.700 -0.085 0.000 2.355 433 S HA -0.043 4.426 4.470 -0.000 0.000 0.222 433 S C 1.888 176.496 174.600 0.014 0.000 1.031 433 S CA 1.303 59.483 58.200 -0.033 0.000 0.993 433 S CB -0.437 62.744 63.200 -0.032 0.000 0.859 433 S HN 0.519 nan 8.310 nan 0.000 0.453 434 R N 1.121 121.627 120.500 0.008 0.000 2.105 434 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 434 R C 1.671 178.120 176.300 0.248 0.000 1.135 434 R CA 1.495 57.647 56.100 0.086 0.000 0.967 434 R CB -0.865 29.472 30.300 0.061 0.000 0.861 434 R HN 0.304 nan 8.270 nan 0.000 0.442 435 F N 0.480 120.442 119.950 0.020 0.000 2.146 435 F HA 0.044 4.570 4.527 -0.000 0.000 0.298 435 F C 2.401 178.208 175.800 0.012 0.000 1.096 435 F CA 1.226 59.254 58.000 0.047 0.000 1.275 435 F CB -0.859 38.193 39.000 0.087 0.000 1.008 435 F HN 0.111 nan 8.300 nan 0.000 0.480 436 R N 0.145 120.747 120.500 0.170 0.000 2.081 436 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 436 R C 2.307 178.628 176.300 0.035 0.000 1.131 436 R CA 1.407 57.530 56.100 0.038 0.000 0.960 436 R CB -0.409 29.877 30.300 -0.023 0.000 0.856 436 R HN 0.254 nan 8.270 nan 0.000 0.436 437 M N -0.180 119.451 119.600 0.053 0.000 2.229 437 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 437 M C 1.520 177.847 176.300 0.045 0.000 1.063 437 M CA 1.570 56.893 55.300 0.038 0.000 1.114 437 M CB 0.158 32.781 32.600 0.039 0.000 1.387 437 M HN 0.194 nan 8.290 nan 0.000 0.420 438 M N -0.390 119.254 119.600 0.074 0.000 2.556 438 M HA 0.023 4.503 4.480 -0.000 0.000 0.245 438 M C 0.405 176.725 176.300 0.033 0.000 1.128 438 M CA 0.110 55.443 55.300 0.055 0.000 1.069 438 M CB -0.065 32.579 32.600 0.073 0.000 1.469 438 M HN 0.314 nan 8.290 nan 0.000 0.494 439 N N 2.119 120.840 118.700 0.035 0.000 2.756 439 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 439 N C -0.809 174.722 175.510 0.034 0.000 1.062 439 N CA 0.197 53.260 53.050 0.021 0.000 0.696 439 N CB -1.065 37.427 38.487 0.008 0.000 0.946 439 N HN 0.286 nan 8.380 nan 0.000 0.548 440 L N 1.191 122.441 121.223 0.045 0.000 2.540 440 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 440 L C 0.655 177.631 176.870 0.177 0.000 1.212 440 L CA 0.691 55.551 54.840 0.034 0.000 0.893 440 L CB 0.563 42.551 42.059 -0.119 0.000 1.138 440 L HN 0.130 nan 8.230 nan 0.000 0.491 441 Q N 3.508 123.368 119.800 0.100 0.000 2.312 441 Q HA 0.250 4.590 4.340 -0.000 0.000 0.236 441 Q C 1.052 177.109 176.000 0.095 0.000 0.965 441 Q CA 0.506 56.388 55.803 0.132 0.000 0.894 441 Q CB 1.118 29.886 28.738 0.050 0.000 1.225 441 Q HN 0.889 nan 8.270 nan 0.000 0.478 442 G N 1.209 110.091 108.800 0.136 0.000 2.443 442 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 442 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 442 G C 0.913 175.767 174.900 -0.077 0.000 1.131 442 G CA 0.541 45.588 45.100 -0.088 0.000 0.775 442 G HN 0.500 nan 8.290 nan 0.000 0.547 443 E N 0.763 120.954 120.200 -0.016 0.000 2.107 443 E HA 0.003 4.352 4.350 -0.000 0.000 0.191 443 E C 2.377 178.945 176.600 -0.053 0.000 0.982 443 E CA 0.901 57.291 56.400 -0.018 0.000 0.809 443 E CB -0.109 29.597 29.700 0.010 0.000 0.756 443 E HN 0.574 nan 8.360 nan 0.000 0.459 444 E N -0.196 119.967 120.200 -0.062 0.000 2.107 444 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 444 E C 1.742 178.253 176.600 -0.149 0.000 0.982 444 E CA 0.572 56.919 56.400 -0.089 0.000 0.809 444 E CB -0.212 29.438 29.700 -0.082 0.000 0.756 444 E HN 0.211 nan 8.360 nan 0.000 0.459 445 F N 2.512 122.221 119.950 -0.403 0.000 2.011 445 F HA -0.286 4.241 4.527 -0.000 0.000 0.296 445 F C 2.380 177.960 175.800 -0.367 0.000 1.144 445 F CA 1.902 59.570 58.000 -0.553 0.000 1.185 445 F CB -0.873 37.422 39.000 -1.174 0.000 0.961 445 F HN -0.086 nan 8.300 nan 0.000 0.485 446 V N -0.655 118.937 119.914 -0.536 0.000 2.370 446 V HA -0.369 3.751 4.120 -0.000 0.000 0.252 446 V C 2.408 178.329 176.094 -0.289 0.000 1.068 446 V CA 1.950 63.968 62.300 -0.470 0.000 1.061 446 V CB -2.199 29.537 31.823 -0.145 0.000 0.656 446 V HN 0.629 nan 8.190 nan 0.000 0.455 447 C N 0.105 119.282 119.300 -0.205 0.000 2.436 447 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 447 C C 2.756 177.661 174.990 -0.140 0.000 1.241 447 C CA 1.423 60.366 59.018 -0.126 0.000 1.721 447 C CB -1.224 26.465 27.740 -0.085 0.000 2.043 447 C HN 0.644 nan 8.230 nan 0.000 0.472 448 L N 0.516 121.623 121.223 -0.194 0.000 2.042 448 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 448 L C 2.731 179.498 176.870 -0.171 0.000 1.076 448 L CA 1.556 56.303 54.840 -0.154 0.000 0.749 448 L CB -0.708 41.265 42.059 -0.143 0.000 0.893 448 L HN 0.377 nan 8.230 nan 0.000 0.432 449 K N -0.226 119.966 120.400 -0.347 0.000 2.063 449 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 449 K C 2.196 178.810 176.600 0.024 0.000 1.048 449 K CA 1.806 57.918 56.287 -0.292 0.000 0.928 449 K CB 0.008 32.133 32.500 -0.624 0.000 0.713 449 K HN 0.226 nan 8.250 nan 0.000 0.442 450 S N 0.913 116.649 115.700 0.059 0.000 2.428 450 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 450 S C 1.834 176.442 174.600 0.013 0.000 1.014 450 S CA 0.658 58.905 58.200 0.078 0.000 0.957 450 S CB -0.055 63.141 63.200 -0.007 0.000 0.784 450 S HN 0.265 nan 8.310 nan 0.000 0.499 451 I N 1.060 121.626 120.570 -0.007 0.000 2.439 451 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 451 I C 1.950 178.078 176.117 0.017 0.000 1.139 451 I CA 0.961 62.262 61.300 0.002 0.000 1.438 451 I CB -0.343 37.652 38.000 -0.009 0.000 1.085 451 I HN 0.260 nan 8.210 nan 0.000 0.427 452 I N 0.375 120.954 120.570 0.014 0.000 2.113 452 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 452 I C 2.571 178.711 176.117 0.040 0.000 1.070 452 I CA 1.218 62.529 61.300 0.017 0.000 1.332 452 I CB -0.284 37.717 38.000 0.002 0.000 1.044 452 I HN 0.194 nan 8.210 nan 0.000 0.402 453 L N 0.947 122.213 121.223 0.072 0.000 1.991 453 L HA -0.276 4.064 4.340 -0.000 0.000 0.221 453 L C 2.314 179.228 176.870 0.075 0.000 1.079 453 L CA 2.124 57.003 54.840 0.064 0.000 0.778 453 L CB -0.648 41.399 42.059 -0.020 0.000 0.893 453 L HN 0.156 nan 8.230 nan 0.000 0.437 454 L N -0.707 120.558 121.223 0.070 0.000 2.156 454 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 454 L C 2.342 179.273 176.870 0.100 0.000 1.095 454 L CA 1.576 56.483 54.840 0.113 0.000 0.770 454 L CB -0.741 41.369 42.059 0.085 0.000 0.914 454 L HN 0.553 nan 8.230 nan 0.000 0.439 455 N N -0.657 118.089 118.700 0.077 0.000 2.405 455 N HA -0.074 4.666 4.740 -0.000 0.000 0.175 455 N C 1.734 177.268 175.510 0.040 0.000 1.051 455 N CA 0.391 53.490 53.050 0.083 0.000 0.899 455 N CB 0.387 38.909 38.487 0.058 0.000 1.000 455 N HN 0.144 nan 8.380 nan 0.000 0.451 456 S N -0.055 115.656 115.700 0.018 0.000 2.363 456 S HA -0.078 4.392 4.470 -0.000 0.000 0.218 456 S C 1.643 176.232 174.600 -0.018 0.000 1.035 456 S CA 1.571 59.764 58.200 -0.012 0.000 1.043 456 S CB -0.593 62.595 63.200 -0.019 0.000 0.986 456 S HN 0.570 nan 8.310 nan 0.000 0.423 457 G N 0.223 109.001 108.800 -0.036 0.000 3.141 457 G HA2 0.121 4.081 3.960 -0.000 0.000 0.218 457 G HA3 0.121 4.081 3.960 -0.000 0.000 0.218 457 G C 1.076 175.854 174.900 -0.204 0.000 1.170 457 G CA 0.102 45.180 45.100 -0.038 0.000 0.769 457 G HN 0.381 nan 8.290 nan 0.000 0.546 458 V N -0.107 119.696 119.914 -0.184 0.000 2.568 458 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 458 V C 1.277 177.336 176.094 -0.059 0.000 1.072 458 V CA 1.199 63.329 62.300 -0.283 0.000 1.084 458 V CB -0.392 31.491 31.823 0.099 0.000 0.676 458 V HN 0.466 nan 8.190 nan 0.000 0.469 459 Y N 0.502 120.733 120.300 -0.116 0.000 2.708 459 Y HA 0.332 4.882 4.550 -0.000 0.000 0.287 459 Y C 1.411 177.316 175.900 0.008 0.000 1.145 459 Y CA 0.235 58.332 58.100 -0.005 0.000 1.249 459 Y CB -0.006 38.475 38.460 0.035 0.000 1.152 459 Y HN 0.449 nan 8.280 nan 0.000 0.532 460 T N -4.167 110.442 114.554 0.092 0.000 3.399 460 T HA 0.282 4.632 4.350 -0.000 0.000 0.305 460 T C -0.042 174.711 174.700 0.088 0.000 0.983 460 T CA -0.183 62.007 62.100 0.151 0.000 0.967 460 T CB -0.726 68.285 68.868 0.238 0.000 1.186 460 T HN -0.180 nan 8.240 nan 0.000 0.504 465 T N 0.134 114.665 114.554 -0.039 0.000 3.193 465 T HA 0.307 4.657 4.350 -0.000 0.000 0.407 465 T C 1.312 175.986 174.700 -0.043 0.000 1.146 465 T CA 0.010 62.083 62.100 -0.044 0.000 1.085 465 T CB -0.243 68.589 68.868 -0.061 0.000 1.424 465 T HN 0.196 nan 8.240 nan 0.000 0.521 466 L N -0.454 120.741 121.223 -0.047 0.000 2.221 466 L HA 0.208 4.548 4.340 -0.000 0.000 0.202 466 L C 2.797 179.633 176.870 -0.056 0.000 1.074 466 L CA 1.117 55.931 54.840 -0.043 0.000 0.795 466 L CB -0.627 41.410 42.059 -0.037 0.000 0.960 466 L HN 0.748 nan 8.230 nan 0.000 0.458 467 K N -0.083 120.274 120.400 -0.070 0.000 2.063 467 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 467 K C 2.190 178.721 176.600 -0.115 0.000 1.048 467 K CA 1.899 58.132 56.287 -0.091 0.000 0.928 467 K CB -0.254 32.187 32.500 -0.099 0.000 0.713 467 K HN 0.048 nan 8.250 nan 0.000 0.442 468 S N 0.046 115.676 115.700 -0.117 0.000 2.359 468 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 468 S C 1.702 176.243 174.600 -0.099 0.000 1.035 468 S CA 1.493 59.609 58.200 -0.141 0.000 1.018 468 S CB -0.303 62.839 63.200 -0.097 0.000 0.876 468 S HN 0.349 nan 8.310 nan 0.000 0.448 469 L N 1.223 122.411 121.223 -0.059 0.000 2.141 469 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 469 L C 2.647 179.501 176.870 -0.027 0.000 1.094 469 L CA 1.006 55.828 54.840 -0.030 0.000 0.763 469 L CB -0.581 41.467 42.059 -0.018 0.000 0.908 469 L HN 0.308 nan 8.230 nan 0.000 0.437 470 E N 0.241 120.414 120.200 -0.045 0.000 2.051 470 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 470 E C 1.997 178.579 176.600 -0.031 0.000 0.991 470 E CA 1.005 57.382 56.400 -0.038 0.000 0.799 470 E CB -0.210 29.453 29.700 -0.062 0.000 0.748 470 E HN 0.523 nan 8.360 nan 0.000 0.449 471 E N 1.568 121.722 120.200 -0.077 0.000 2.012 471 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 471 E C 2.071 178.661 176.600 -0.017 0.000 1.007 471 E CA 1.020 57.372 56.400 -0.080 0.000 0.816 471 E CB -0.378 29.179 29.700 -0.237 0.000 0.762 471 E HN 0.266 nan 8.360 nan 0.000 0.451 472 K N 0.630 121.004 120.400 -0.044 0.000 2.113 472 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 472 K C 1.995 178.507 176.600 -0.146 0.000 1.047 472 K CA 1.676 57.903 56.287 -0.100 0.000 0.928 472 K CB -0.220 32.254 32.500 -0.044 0.000 0.716 472 K HN 0.100 nan 8.250 nan 0.000 0.446 473 D N 0.121 120.523 120.400 0.005 0.000 2.117 473 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 473 D C 1.940 178.287 176.300 0.079 0.000 0.982 473 D CA 1.225 55.268 54.000 0.073 0.000 0.828 473 D CB 0.032 40.875 40.800 0.071 0.000 0.967 473 D HN 0.257 nan 8.370 nan 0.000 0.464 474 H N -0.035 119.021 119.070 -0.024 0.000 2.321 474 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 474 H C 2.004 177.330 175.328 -0.004 0.000 1.087 474 H CA 1.874 57.914 56.048 -0.013 0.000 1.319 474 H CB -0.354 29.389 29.762 -0.032 0.000 1.379 474 H HN 0.234 nan 8.280 nan 0.000 0.501 475 I N -0.197 120.312 120.570 -0.102 0.000 2.226 475 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 475 I C 2.049 178.106 176.117 -0.099 0.000 1.100 475 I CA 1.294 62.508 61.300 -0.145 0.000 1.374 475 I CB -0.388 37.568 38.000 -0.073 0.000 1.057 475 I HN 0.414 nan 8.210 nan 0.000 0.413 476 H N 0.974 120.057 119.070 0.021 0.000 2.491 476 H HA -0.001 4.555 4.556 -0.000 0.000 0.290 476 H C 2.277 177.600 175.328 -0.010 0.000 1.050 476 H CA 0.905 56.968 56.048 0.025 0.000 1.309 476 H CB -0.131 29.655 29.762 0.040 0.000 1.392 476 H HN 0.361 nan 8.280 nan 0.000 0.554 477 R N -0.206 120.326 120.500 0.053 0.000 2.100 477 R HA -0.004 4.336 4.340 -0.000 0.000 0.220 477 R C 2.332 178.601 176.300 -0.051 0.000 1.091 477 R CA 0.799 56.902 56.100 0.005 0.000 0.986 477 R CB 0.005 30.305 30.300 -0.000 0.000 0.888 477 R HN 0.054 nan 8.270 nan 0.000 0.444 478 V N 1.721 121.548 119.914 -0.146 0.000 2.358 478 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 478 V C 2.344 178.408 176.094 -0.050 0.000 1.047 478 V CA 1.544 63.761 62.300 -0.138 0.000 1.035 478 V CB -0.474 31.216 31.823 -0.221 0.000 0.658 478 V HN 0.238 nan 8.190 nan 0.000 0.452 479 L N -0.098 121.120 121.223 -0.009 0.000 2.012 479 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 479 L C 2.430 179.317 176.870 0.028 0.000 1.073 479 L CA 1.825 56.686 54.840 0.034 0.000 0.748 479 L CB -0.747 41.376 42.059 0.107 0.000 0.891 479 L HN 0.322 nan 8.230 nan 0.000 0.431 480 D N -0.286 120.135 120.400 0.035 0.000 2.178 480 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 480 D C 2.127 178.433 176.300 0.009 0.000 0.980 480 D CA 1.051 55.066 54.000 0.024 0.000 0.842 480 D CB 0.030 40.847 40.800 0.029 0.000 0.948 480 D HN 0.072 nan 8.370 nan 0.000 0.472 481 K N 0.463 120.861 120.400 -0.004 0.000 2.097 481 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 481 K C 2.007 178.599 176.600 -0.013 0.000 1.050 481 K CA 0.637 56.916 56.287 -0.013 0.000 0.938 481 K CB -0.181 32.304 32.500 -0.026 0.000 0.718 481 K HN 0.131 nan 8.250 nan 0.000 0.442 482 I N -0.031 120.531 120.570 -0.013 0.000 2.286 482 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 482 I C 1.769 177.885 176.117 -0.002 0.000 1.104 482 I CA 1.248 62.539 61.300 -0.014 0.000 1.397 482 I CB -0.537 37.451 38.000 -0.019 0.000 1.072 482 I HN 0.156 nan 8.210 nan 0.000 0.417 483 T N 0.472 115.029 114.554 0.005 0.000 2.699 483 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 483 T C 1.497 176.209 174.700 0.019 0.000 1.036 483 T CA 1.697 63.804 62.100 0.012 0.000 1.147 483 T CB -0.328 68.550 68.868 0.016 0.000 0.862 483 T HN 0.325 nan 8.240 nan 0.000 0.446 484 D N 0.845 121.256 120.400 0.017 0.000 2.084 484 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 484 D C 2.408 178.735 176.300 0.045 0.000 0.990 484 D CA 1.377 55.393 54.000 0.027 0.000 0.826 484 D CB -0.764 40.042 40.800 0.010 0.000 0.971 484 D HN 0.313 nan 8.370 nan 0.000 0.453 485 T N 1.713 116.281 114.554 0.023 0.000 2.685 485 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 485 T C 2.221 176.970 174.700 0.083 0.000 1.034 485 T CA 0.719 62.842 62.100 0.038 0.000 1.149 485 T CB -0.413 68.457 68.868 0.003 0.000 0.860 485 T HN 0.122 nan 8.240 nan 0.000 0.449 486 L N 0.261 121.508 121.223 0.041 0.000 1.970 486 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 486 L C 2.586 179.478 176.870 0.037 0.000 1.071 486 L CA 1.141 55.997 54.840 0.027 0.000 0.751 486 L CB -0.550 41.512 42.059 0.005 0.000 0.889 486 L HN 0.237 nan 8.230 nan 0.000 0.432 487 I N -0.509 120.088 120.570 0.044 0.000 2.151 487 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 487 I C 2.575 178.720 176.117 0.047 0.000 1.080 487 I CA 1.781 63.104 61.300 0.038 0.000 1.339 487 I CB -1.534 36.493 38.000 0.046 0.000 1.039 487 I HN 0.496 nan 8.210 nan 0.000 0.409 488 H N 1.510 120.574 119.070 -0.009 0.000 2.319 488 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 488 H C 2.378 177.699 175.328 -0.010 0.000 1.097 488 H CA 1.772 57.815 56.048 -0.009 0.000 1.285 488 H CB -0.161 29.596 29.762 -0.007 0.000 1.368 488 H HN 0.263 nan 8.280 nan 0.000 0.495 489 L N 0.071 121.290 121.223 -0.006 0.000 2.127 489 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 489 L C 2.866 179.677 176.870 -0.099 0.000 1.089 489 L CA 1.302 56.104 54.840 -0.064 0.000 0.757 489 L CB -0.263 41.803 42.059 0.012 0.000 0.899 489 L HN 0.363 nan 8.230 nan 0.000 0.434 490 M N -1.495 118.061 119.600 -0.073 0.000 2.334 490 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 490 M C 2.433 178.681 176.300 -0.087 0.000 1.082 490 M CA 1.180 56.441 55.300 -0.064 0.000 1.141 490 M CB -0.289 32.287 32.600 -0.039 0.000 1.380 490 M HN 0.227 nan 8.290 nan 0.000 0.440 491 A N 0.753 123.506 122.820 -0.112 0.000 1.930 491 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 491 A C 2.163 179.663 177.584 -0.141 0.000 1.175 491 A CA 1.421 53.390 52.037 -0.112 0.000 0.627 491 A CB -0.397 18.543 19.000 -0.100 0.000 0.815 491 A HN 0.351 nan 8.150 nan 0.000 0.443 492 K N -0.443 119.824 120.400 -0.222 0.000 2.155 492 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 492 K C 1.963 178.497 176.600 -0.110 0.000 1.052 492 K CA 0.937 57.108 56.287 -0.193 0.000 0.948 492 K CB -0.208 32.127 32.500 -0.274 0.000 0.728 492 K HN 0.429 nan 8.250 nan 0.000 0.448 493 A N 0.261 123.024 122.820 -0.094 0.000 2.235 493 A HA 0.104 4.424 4.320 -0.000 0.000 0.208 493 A C 1.363 178.918 177.584 -0.049 0.000 1.172 493 A CA 1.170 53.172 52.037 -0.059 0.000 0.786 493 A CB -0.257 18.714 19.000 -0.048 0.000 0.804 493 A HN 0.444 nan 8.150 nan 0.000 0.479 494 G N -1.738 107.029 108.800 -0.056 0.000 2.179 494 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.220 494 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.220 494 G C 0.107 174.981 174.900 -0.044 0.000 0.990 494 G CA 0.022 45.095 45.100 -0.045 0.000 0.646 494 G HN 0.399 nan 8.290 nan 0.000 0.517 495 L N 2.116 123.309 121.223 -0.050 0.000 2.439 495 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 495 L C 1.776 178.609 176.870 -0.061 0.000 1.179 495 L CA 0.137 54.947 54.840 -0.051 0.000 0.828 495 L CB 0.558 42.587 42.059 -0.051 0.000 1.106 495 L HN 0.422 nan 8.230 nan 0.000 0.467 496 T N -1.019 113.495 114.554 -0.066 0.000 2.698 496 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 496 T C 1.257 175.886 174.700 -0.120 0.000 1.007 496 T CA -0.532 61.521 62.100 -0.078 0.000 0.980 496 T CB 0.648 69.474 68.868 -0.070 0.000 1.036 496 T HN 0.479 nan 8.240 nan 0.000 0.526 497 L N 0.157 121.298 121.223 -0.138 0.000 2.017 497 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 497 L C 3.279 179.876 176.870 -0.456 0.000 1.073 497 L CA 1.767 56.482 54.840 -0.209 0.000 0.745 497 L CB -0.602 41.367 42.059 -0.149 0.000 0.894 497 L HN 0.859 nan 8.230 nan 0.000 0.432 498 Q N -0.206 119.339 119.800 -0.425 0.000 2.124 498 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 498 Q C 2.114 177.901 176.000 -0.354 0.000 0.977 498 Q CA 1.587 57.046 55.803 -0.574 0.000 0.850 498 Q CB 0.063 28.716 28.738 -0.141 0.000 0.901 498 Q HN 0.576 nan 8.270 nan 0.000 0.429 499 Q N -0.285 119.403 119.800 -0.187 0.000 2.172 499 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 499 Q C 2.085 178.039 176.000 -0.076 0.000 0.964 499 Q CA 1.162 56.915 55.803 -0.083 0.000 0.855 499 Q CB 0.018 28.720 28.738 -0.060 0.000 0.918 499 Q HN 0.488 nan 8.270 nan 0.000 0.444 500 Q N 0.050 119.770 119.800 -0.134 0.000 2.050 500 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 500 Q C 2.003 178.006 176.000 0.005 0.000 0.980 500 Q CA 1.663 57.421 55.803 -0.075 0.000 0.840 500 Q CB -0.110 28.576 28.738 -0.088 0.000 0.898 500 Q HN 0.730 nan 8.270 nan 0.000 0.424 501 H N -1.478 117.588 119.070 -0.007 0.000 2.535 501 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 501 H C 1.557 176.880 175.328 -0.008 0.000 0.983 501 H CA 0.167 56.211 56.048 -0.006 0.000 1.238 501 H CB 0.164 29.924 29.762 -0.004 0.000 1.412 501 H HN 0.259 nan 8.280 nan 0.000 0.562 502 Q N 1.104 121.100 119.800 0.327 0.000 2.049 502 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 502 Q C 2.455 178.501 176.000 0.078 0.000 0.971 502 Q CA 0.913 56.822 55.803 0.176 0.000 0.833 502 Q CB 0.028 28.849 28.738 0.139 0.000 0.896 502 Q HN 0.413 nan 8.270 nan 0.000 0.434 503 R N 0.585 121.118 120.500 0.056 0.000 2.148 503 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 503 R C 2.130 178.443 176.300 0.021 0.000 1.103 503 R CA 0.584 56.700 56.100 0.026 0.000 0.983 503 R CB -0.054 30.252 30.300 0.009 0.000 0.874 503 R HN 0.185 nan 8.270 nan 0.000 0.451 504 L N 0.583 121.828 121.223 0.037 0.000 2.005 504 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 504 L C 2.278 179.156 176.870 0.013 0.000 1.072 504 L CA 2.175 57.030 54.840 0.026 0.000 0.744 504 L CB -0.779 41.308 42.059 0.047 0.000 0.895 504 L HN 0.181 nan 8.230 nan 0.000 0.433 505 A N -1.024 121.806 122.820 0.018 0.000 1.940 505 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 505 A C 2.179 179.756 177.584 -0.010 0.000 1.176 505 A CA 1.981 54.015 52.037 -0.005 0.000 0.631 505 A CB -0.639 18.353 19.000 -0.014 0.000 0.814 505 A HN 0.688 nan 8.150 nan 0.000 0.446 506 Q N -0.517 119.284 119.800 0.002 0.000 2.084 506 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 506 Q C 2.073 178.074 176.000 0.001 0.000 0.978 506 Q CA 1.437 57.240 55.803 -0.000 0.000 0.844 506 Q CB -0.295 28.453 28.738 0.016 0.000 0.898 506 Q HN 0.679 nan 8.270 nan 0.000 0.426 507 L N 0.084 121.309 121.223 0.004 0.000 2.072 507 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 507 L C 2.195 179.068 176.870 0.004 0.000 1.079 507 L CA 0.853 55.697 54.840 0.006 0.000 0.752 507 L CB -0.288 41.755 42.059 -0.027 0.000 0.906 507 L HN 0.263 nan 8.230 nan 0.000 0.436 508 L N -0.574 120.642 121.223 -0.012 0.000 2.201 508 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 508 L C 2.321 179.166 176.870 -0.041 0.000 1.105 508 L CA 0.834 55.662 54.840 -0.019 0.000 0.775 508 L CB -0.258 41.789 42.059 -0.019 0.000 0.913 508 L HN 0.307 nan 8.230 nan 0.000 0.440 509 L N -0.594 120.591 121.223 -0.063 0.000 2.395 509 L HA -0.100 4.240 4.340 -0.000 0.000 0.218 509 L C 2.215 178.939 176.870 -0.244 0.000 1.130 509 L CA 0.669 55.434 54.840 -0.124 0.000 0.826 509 L CB -0.054 41.933 42.059 -0.119 0.000 0.941 509 L HN 0.244 nan 8.230 nan 0.000 0.451 510 I N -0.514 119.964 120.570 -0.154 0.000 2.928 510 I HA -0.208 3.962 4.170 -0.000 0.000 0.266 510 I C 2.053 178.138 176.117 -0.053 0.000 1.234 510 I CA 0.726 61.930 61.300 -0.160 0.000 1.483 510 I CB 0.034 38.105 38.000 0.118 0.000 1.097 510 I HN 0.261 nan 8.210 nan 0.000 0.455 511 L N -0.410 120.805 121.223 -0.014 0.000 2.217 511 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 511 L C 2.657 179.536 176.870 0.015 0.000 1.107 511 L CA 0.849 55.699 54.840 0.018 0.000 0.783 511 L CB -0.582 41.481 42.059 0.007 0.000 0.919 511 L HN 0.204 nan 8.230 nan 0.000 0.442 512 S N -0.670 115.025 115.700 -0.009 0.000 2.368 512 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 512 S C 2.017 176.728 174.600 0.185 0.000 1.030 512 S CA 1.207 59.440 58.200 0.055 0.000 0.999 512 S CB -0.184 63.040 63.200 0.041 0.000 0.844 512 S HN 0.469 nan 8.310 nan 0.000 0.459 513 H N 1.108 120.181 119.070 0.005 0.000 2.389 513 H HA 0.166 4.722 4.556 -0.000 0.000 0.299 513 H C 1.989 177.331 175.328 0.022 0.000 1.081 513 H CA 1.179 57.229 56.048 0.003 0.000 1.345 513 H CB -0.567 29.173 29.762 -0.037 0.000 1.393 513 H HN 0.426 nan 8.280 nan 0.000 0.520 514 I N 0.387 121.033 120.570 0.127 0.000 2.614 514 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 514 I C 2.510 178.638 176.117 0.018 0.000 1.189 514 I CA 0.739 62.065 61.300 0.044 0.000 1.462 514 I CB -0.028 37.987 38.000 0.027 0.000 1.092 514 I HN 0.060 nan 8.210 nan 0.000 0.442 515 R N 0.805 121.331 120.500 0.043 0.000 2.057 515 R HA -0.196 4.144 4.340 -0.000 0.000 0.229 515 R C 2.357 178.662 176.300 0.008 0.000 1.136 515 R CA 1.786 57.889 56.100 0.006 0.000 0.952 515 R CB -0.831 29.479 30.300 0.016 0.000 0.848 515 R HN 0.341 nan 8.270 nan 0.000 0.430 516 H N -0.273 118.785 119.070 -0.020 0.000 2.353 516 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 516 H C 1.819 177.115 175.328 -0.052 0.000 1.103 516 H CA 2.737 58.764 56.048 -0.035 0.000 1.293 516 H CB -0.054 29.684 29.762 -0.040 0.000 1.372 516 H HN 0.186 nan 8.280 nan 0.000 0.501 517 M N -1.040 118.581 119.600 0.035 0.000 2.175 517 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 517 M C 2.635 178.870 176.300 -0.109 0.000 1.063 517 M CA 1.523 56.802 55.300 -0.034 0.000 1.119 517 M CB -0.176 32.413 32.600 -0.018 0.000 1.377 517 M HN 0.305 nan 8.290 nan 0.000 0.415 518 S N 0.638 116.262 115.700 -0.126 0.000 2.383 518 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 518 S C 1.629 176.126 174.600 -0.171 0.000 1.026 518 S CA 1.300 59.388 58.200 -0.186 0.000 0.981 518 S CB -0.254 62.815 63.200 -0.218 0.000 0.818 518 S HN 0.439 nan 8.310 nan 0.000 0.472 519 N N 1.543 120.141 118.700 -0.170 0.000 2.058 519 N HA -0.039 4.701 4.740 -0.000 0.000 0.191 519 N C 1.680 177.101 175.510 -0.150 0.000 1.037 519 N CA 1.099 54.050 53.050 -0.164 0.000 0.848 519 N CB -0.340 38.023 38.487 -0.207 0.000 1.021 519 N HN 0.347 nan 8.380 nan 0.000 0.422 520 K N 0.653 120.932 120.400 -0.201 0.000 2.097 520 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 520 K C 2.053 178.633 176.600 -0.033 0.000 1.049 520 K CA 0.953 57.165 56.287 -0.126 0.000 0.933 520 K CB -1.024 31.392 32.500 -0.140 0.000 0.717 520 K HN 0.270 nan 8.250 nan 0.000 0.442 521 G N 0.937 109.707 108.800 -0.050 0.000 2.432 521 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 521 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 521 G C 1.561 176.511 174.900 0.084 0.000 1.135 521 G CA 0.646 45.750 45.100 0.006 0.000 0.767 521 G HN 0.214 nan 8.290 nan 0.000 0.550 522 M N -0.135 119.488 119.600 0.038 0.000 2.334 522 M HA 0.101 4.581 4.480 -0.000 0.000 0.266 522 M C 2.382 178.777 176.300 0.158 0.000 1.082 522 M CA 0.754 56.121 55.300 0.111 0.000 1.141 522 M CB -0.086 32.558 32.600 0.074 0.000 1.380 522 M HN 0.251 nan 8.290 nan 0.000 0.440 523 E N -0.242 120.015 120.200 0.095 0.000 2.077 523 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 523 E C 1.995 178.695 176.600 0.167 0.000 0.989 523 E CA 1.072 57.521 56.400 0.082 0.000 0.800 523 E CB -0.328 29.382 29.700 0.017 0.000 0.746 523 E HN 0.550 nan 8.360 nan 0.000 0.452 524 H N 0.892 120.005 119.070 0.072 0.000 2.321 524 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 524 H C 2.241 177.633 175.328 0.107 0.000 1.087 524 H CA 1.027 57.122 56.048 0.078 0.000 1.319 524 H CB 0.028 29.824 29.762 0.057 0.000 1.379 524 H HN 0.115 nan 8.280 nan 0.000 0.501 525 L N 0.865 122.185 121.223 0.162 0.000 2.012 525 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 525 L C 2.381 179.301 176.870 0.084 0.000 1.073 525 L CA 1.709 56.616 54.840 0.112 0.000 0.748 525 L CB -1.595 40.592 42.059 0.213 0.000 0.891 525 L HN 0.318 nan 8.230 nan 0.000 0.431 526 Y N 0.892 121.208 120.300 0.027 0.000 2.207 526 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 526 Y C 2.788 178.679 175.900 -0.015 0.000 1.156 526 Y CA 1.742 59.852 58.100 0.018 0.000 1.182 526 Y CB -0.243 38.236 38.460 0.032 0.000 0.979 526 Y HN 0.424 nan 8.280 nan 0.000 0.521 527 S N -0.591 115.223 115.700 0.190 0.000 2.607 527 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 527 S C 0.423 175.005 174.600 -0.029 0.000 0.969 527 S CA -0.022 58.236 58.200 0.097 0.000 0.927 527 S CB -0.627 62.609 63.200 0.059 0.000 0.772 527 S HN 0.354 nan 8.310 nan 0.000 0.533 537 Y N 1.604 121.899 120.300 -0.008 0.000 2.256 537 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 537 Y C 1.671 177.582 175.900 0.019 0.000 1.155 537 Y CA 2.512 60.625 58.100 0.021 0.000 1.203 537 Y CB -0.077 38.417 38.460 0.056 0.000 0.980 537 Y HN 0.364 nan 8.280 nan 0.000 0.530 538 D N -0.535 119.995 120.400 0.217 0.000 2.289 538 D HA -0.078 4.562 4.640 -0.000 0.000 0.207 538 D C 2.006 178.320 176.300 0.024 0.000 0.966 538 D CA 0.596 54.681 54.000 0.143 0.000 0.868 538 D CB -0.043 40.838 40.800 0.135 0.000 0.943 538 D HN 0.390 nan 8.370 nan 0.000 0.514 539 L N 0.533 121.747 121.223 -0.016 0.000 2.095 539 L HA 0.023 4.363 4.340 -0.000 0.000 0.204 539 L C 2.013 178.834 176.870 -0.082 0.000 1.080 539 L CA 1.234 56.041 54.840 -0.054 0.000 0.759 539 L CB -0.420 41.590 42.059 -0.081 0.000 0.914 539 L HN -0.080 nan 8.230 nan 0.000 0.439 540 L N -1.195 119.957 121.223 -0.118 0.000 2.109 540 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 540 L C 2.427 179.224 176.870 -0.122 0.000 1.086 540 L CA 0.808 55.573 54.840 -0.126 0.000 0.760 540 L CB -0.717 41.248 42.059 -0.158 0.000 0.910 540 L HN 0.330 nan 8.230 nan 0.000 0.437 541 L N 0.424 121.549 121.223 -0.164 0.000 2.093 541 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 541 L C 2.408 179.248 176.870 -0.051 0.000 1.085 541 L CA 1.707 56.474 54.840 -0.122 0.000 0.755 541 L CB -0.519 41.474 42.059 -0.109 0.000 0.904 541 L HN 0.177 nan 8.230 nan 0.000 0.435 542 E N -0.783 119.395 120.200 -0.038 0.000 2.204 542 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 542 E C 1.866 178.442 176.600 -0.040 0.000 0.990 542 E CA 1.633 58.018 56.400 -0.025 0.000 0.821 542 E CB -0.079 29.609 29.700 -0.020 0.000 0.750 542 E HN 0.479 nan 8.360 nan 0.000 0.477 543 M N -0.481 119.090 119.600 -0.048 0.000 2.155 543 M HA 0.006 4.486 4.480 -0.000 0.000 0.258 543 M C 2.417 178.693 176.300 -0.040 0.000 1.092 543 M CA 0.880 56.151 55.300 -0.049 0.000 1.153 543 M CB -0.994 31.579 32.600 -0.044 0.000 1.316 543 M HN 0.151 nan 8.290 nan 0.000 0.431 544 L N 0.267 121.474 121.223 -0.027 0.000 2.089 544 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 544 L C 0.728 177.585 176.870 -0.022 0.000 1.079 544 L CA 0.880 55.716 54.840 -0.008 0.000 0.758 544 L CB -0.749 41.307 42.059 -0.004 0.000 0.891 544 L HN 0.286 nan 8.230 nan 0.000 0.433 545 D N 0.694 121.076 120.400 -0.029 0.000 2.383 545 D HA 0.326 4.965 4.640 -0.000 0.000 0.245 545 D C -0.088 176.183 176.300 -0.049 0.000 1.263 545 D CA 0.203 54.188 54.000 -0.025 0.000 0.936 545 D CB 0.573 41.367 40.800 -0.010 0.000 1.053 545 D HN 0.164 nan 8.370 nan 0.000 0.507 546 A N 3.505 126.292 122.820 -0.055 0.000 2.313 546 A HA 0.720 5.040 4.320 -0.000 0.000 0.323 546 A C -0.402 177.157 177.584 -0.043 0.000 1.133 546 A CA -0.625 51.341 52.037 -0.117 0.000 0.847 546 A CB 0.968 19.905 19.000 -0.105 0.000 1.308 546 A HN 0.747 nan 8.150 nan 0.000 0.475 547 H N 0.000 119.071 119.070 0.002 0.000 2.539 547 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 547 H CA 0.000 56.049 56.048 0.001 0.000 1.023 547 H CB 0.000 29.763 29.762 0.001 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496