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 1fsx_1_C DATA FIRST_RESID 401 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 401 V HA 0.000 nan 4.120 nan 0.000 0.244 401 V C 0.000 176.107 176.094 0.022 0.000 1.182 401 V CA 0.000 62.311 62.300 0.018 0.000 1.235 401 V CB 0.000 31.829 31.823 0.010 0.000 1.184 402 L N 3.927 125.167 121.223 0.028 0.000 2.358 402 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 402 L C 0.786 177.662 176.870 0.011 0.000 1.032 402 L CA 0.225 55.081 54.840 0.027 0.000 0.805 402 L CB 1.685 43.767 42.059 0.038 0.000 1.253 402 L HN 0.864 nan 8.230 nan 0.000 0.452 403 S N 0.074 115.777 115.700 0.006 0.000 2.600 403 S HA 0.395 4.865 4.470 -0.000 0.000 0.265 403 S C 1.185 175.781 174.600 -0.006 0.000 1.325 403 S CA -0.053 58.146 58.200 -0.001 0.000 1.002 403 S CB 0.934 64.133 63.200 -0.002 0.000 0.921 403 S HN 0.739 nan 8.310 nan 0.000 0.554 404 A N 1.950 124.765 122.820 -0.008 0.000 1.972 404 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 404 A C 2.377 179.951 177.584 -0.016 0.000 1.169 404 A CA 1.762 53.792 52.037 -0.013 0.000 0.635 404 A CB -1.632 17.362 19.000 -0.011 0.000 0.810 404 A HN 1.347 nan 8.150 nan 0.000 0.446 405 A N 0.065 122.877 122.820 -0.013 0.000 1.873 405 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 405 A C 1.821 179.393 177.584 -0.019 0.000 1.186 405 A CA 1.777 53.805 52.037 -0.015 0.000 0.616 405 A CB -0.552 18.441 19.000 -0.012 0.000 0.823 405 A HN 0.453 nan 8.150 nan 0.000 0.442 406 D N 0.027 120.417 120.400 -0.017 0.000 2.104 406 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 406 D C 1.937 178.212 176.300 -0.042 0.000 0.994 406 D CA 1.527 55.516 54.000 -0.018 0.000 0.830 406 D CB -0.320 40.480 40.800 -0.000 0.000 0.959 406 D HN 0.504 nan 8.370 nan 0.000 0.452 407 K N 0.329 120.703 120.400 -0.043 0.000 2.063 407 K HA -0.106 4.213 4.320 -0.000 0.000 0.208 407 K C 2.233 178.788 176.600 -0.074 0.000 1.048 407 K CA 1.260 57.504 56.287 -0.072 0.000 0.928 407 K CB -0.409 32.061 32.500 -0.050 0.000 0.713 407 K HN 0.121 nan 8.250 nan 0.000 0.442 408 G N 1.459 110.231 108.800 -0.046 0.000 2.440 408 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 408 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 408 G C 1.179 176.059 174.900 -0.034 0.000 1.154 408 G CA 1.201 46.280 45.100 -0.035 0.000 0.767 408 G HN 0.350 nan 8.290 nan 0.000 0.552 409 N N -0.245 118.434 118.700 -0.036 0.000 2.142 409 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 409 N C 2.223 177.713 175.510 -0.034 0.000 1.023 409 N CA 0.928 53.962 53.050 -0.028 0.000 0.852 409 N CB -0.058 38.412 38.487 -0.028 0.000 0.998 409 N HN 0.168 nan 8.380 nan 0.000 0.424 410 V N 1.517 121.375 119.914 -0.093 0.000 2.287 410 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 410 V C 2.031 178.068 176.094 -0.096 0.000 1.053 410 V CA 1.685 63.874 62.300 -0.183 0.000 1.027 410 V CB -0.393 31.135 31.823 -0.491 0.000 0.646 410 V HN 0.274 nan 8.190 nan 0.000 0.447 411 K N -0.050 120.297 120.400 -0.088 0.000 2.097 411 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 411 K C 2.288 178.917 176.600 0.050 0.000 1.049 411 K CA 1.369 57.648 56.287 -0.013 0.000 0.933 411 K CB -0.391 32.087 32.500 -0.037 0.000 0.717 411 K HN 0.484 nan 8.250 nan 0.000 0.442 412 A N 1.402 124.239 122.820 0.030 0.000 1.873 412 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 412 A C 2.355 179.985 177.584 0.077 0.000 1.186 412 A CA 1.805 53.868 52.037 0.042 0.000 0.616 412 A CB -0.708 18.307 19.000 0.024 0.000 0.823 412 A HN 0.324 nan 8.150 nan 0.000 0.442 413 A N -1.616 121.264 122.820 0.101 0.000 1.877 413 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 413 A C 2.147 179.855 177.584 0.205 0.000 1.186 413 A CA 1.296 53.426 52.037 0.155 0.000 0.620 413 A CB -0.950 18.159 19.000 0.182 0.000 0.822 413 A HN 0.810 nan 8.150 nan 0.000 0.443 414 W N 0.586 121.892 121.300 0.011 0.000 2.465 414 W HA -0.098 4.562 4.660 -0.000 0.000 0.268 414 W C 2.037 178.570 176.519 0.022 0.000 1.242 414 W CA 0.988 58.347 57.345 0.024 0.000 1.248 414 W CB -0.106 29.342 29.460 -0.020 0.000 1.118 414 W HN 0.443 nan 8.180 nan 0.000 0.587 415 G N 0.372 109.233 108.800 0.102 0.000 2.403 415 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 415 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 415 G C 1.587 176.473 174.900 -0.022 0.000 1.154 415 G CA 0.487 45.604 45.100 0.028 0.000 0.784 415 G HN 0.013 nan 8.290 nan 0.000 0.538 416 K N 0.461 120.863 120.400 0.003 0.000 2.211 416 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 416 K C 2.570 179.163 176.600 -0.011 0.000 1.050 416 K CA 0.435 56.731 56.287 0.016 0.000 0.945 416 K CB -0.386 32.147 32.500 0.056 0.000 0.732 416 K HN 0.282 nan 8.250 nan 0.000 0.451 417 V N 0.601 120.444 119.914 -0.118 0.000 2.261 417 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 417 V C 1.904 177.828 176.094 -0.283 0.000 1.047 417 V CA 1.813 63.966 62.300 -0.246 0.000 1.015 417 V CB -1.203 30.208 31.823 -0.686 0.000 0.642 417 V HN 0.576 nan 8.190 nan 0.000 0.446 418 G N 0.415 109.031 108.800 -0.306 0.000 2.660 418 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.321 418 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.321 418 G C 0.917 175.623 174.900 -0.322 0.000 1.246 418 G CA 0.405 45.358 45.100 -0.246 0.000 1.000 418 G HN 1.238 nan 8.290 nan 0.000 0.550 419 G N -0.904 107.670 108.800 -0.377 0.000 3.374 419 G HA2 0.437 4.397 3.960 -0.000 0.000 0.252 419 G HA3 0.437 4.397 3.960 -0.000 0.000 0.252 419 G C 0.730 175.211 174.900 -0.698 0.000 1.326 419 G CA 0.988 45.816 45.100 -0.452 0.000 1.133 419 G HN 0.724 nan 8.290 nan 0.000 0.528 420 H N -0.745 118.035 119.070 -0.483 0.000 3.360 420 H HA 0.245 4.801 4.556 -0.000 0.000 0.262 420 H C 2.365 177.144 175.328 -0.914 0.000 1.149 420 H CA 0.309 55.889 56.048 -0.779 0.000 1.181 420 H CB 0.466 29.520 29.762 -1.179 0.000 1.564 420 H HN 0.351 nan 8.280 nan 0.000 0.565 421 A N 1.529 124.009 122.820 -0.568 0.000 1.940 421 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 421 A C 2.527 180.016 177.584 -0.158 0.000 1.190 421 A CA 2.292 54.090 52.037 -0.399 0.000 0.647 421 A CB -0.671 18.164 19.000 -0.274 0.000 0.821 421 A HN 0.387 nan 8.150 nan 0.000 0.457 422 A N -0.856 121.885 122.820 -0.131 0.000 1.968 422 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 422 A C 1.848 179.418 177.584 -0.023 0.000 1.169 422 A CA 1.620 53.635 52.037 -0.037 0.000 0.638 422 A CB -0.353 18.627 19.000 -0.034 0.000 0.812 422 A HN 0.558 nan 8.150 nan 0.000 0.446 423 E N -0.864 119.285 120.200 -0.085 0.000 2.107 423 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 423 E C 1.604 178.291 176.600 0.144 0.000 0.982 423 E CA 1.302 57.706 56.400 0.006 0.000 0.809 423 E CB -0.343 29.350 29.700 -0.010 0.000 0.756 423 E HN 0.849 nan 8.360 nan 0.000 0.459 424 Y N -0.517 119.729 120.300 -0.090 0.000 2.286 424 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 424 Y C 2.520 178.421 175.900 0.001 0.000 1.124 424 Y CA 0.146 58.193 58.100 -0.089 0.000 1.178 424 Y CB -0.106 38.268 38.460 -0.144 0.000 1.010 424 Y HN 0.170 nan 8.280 nan 0.000 0.536 425 G N 0.118 109.025 108.800 0.180 0.000 2.408 425 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 425 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 425 G C 1.801 176.760 174.900 0.098 0.000 1.150 425 G CA 0.840 46.029 45.100 0.148 0.000 0.776 425 G HN 0.418 nan 8.290 nan 0.000 0.542 426 A N 0.516 123.393 122.820 0.096 0.000 1.929 426 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 426 A C 2.112 179.742 177.584 0.076 0.000 1.176 426 A CA 1.857 53.947 52.037 0.088 0.000 0.628 426 A CB -0.333 18.720 19.000 0.088 0.000 0.816 426 A HN 0.456 nan 8.150 nan 0.000 0.444 427 E N -0.069 120.186 120.200 0.092 0.000 2.072 427 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 427 E C 2.127 178.743 176.600 0.026 0.000 0.982 427 E CA 0.838 57.285 56.400 0.078 0.000 0.803 427 E CB -0.219 29.544 29.700 0.105 0.000 0.755 427 E HN 0.523 nan 8.360 nan 0.000 0.453 428 A N 1.088 123.924 122.820 0.026 0.000 1.940 428 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 428 A C 2.167 179.695 177.584 -0.092 0.000 1.176 428 A CA 1.086 53.117 52.037 -0.011 0.000 0.631 428 A CB -0.594 18.426 19.000 0.033 0.000 0.814 428 A HN 0.300 nan 8.150 nan 0.000 0.446 429 L N -1.151 119.990 121.223 -0.137 0.000 2.056 429 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 429 L C 2.666 179.249 176.870 -0.478 0.000 1.078 429 L CA 1.716 56.309 54.840 -0.411 0.000 0.749 429 L CB -0.469 41.403 42.059 -0.312 0.000 0.901 429 L HN 0.569 nan 8.230 nan 0.000 0.433 430 E N 0.439 120.576 120.200 -0.106 0.000 2.077 430 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 430 E C 2.335 178.949 176.600 0.022 0.000 0.989 430 E CA 1.142 57.582 56.400 0.067 0.000 0.800 430 E CB 0.119 29.897 29.700 0.130 0.000 0.746 430 E HN 0.359 nan 8.360 nan 0.000 0.452 431 R N -0.128 120.354 120.500 -0.030 0.000 2.120 431 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 431 R C 2.436 178.723 176.300 -0.021 0.000 1.123 431 R CA 1.356 57.436 56.100 -0.033 0.000 0.975 431 R CB -0.243 30.032 30.300 -0.043 0.000 0.866 431 R HN 0.343 nan 8.270 nan 0.000 0.446 432 M N -0.177 119.391 119.600 -0.053 0.000 2.288 432 M HA -0.066 4.413 4.480 -0.000 0.000 0.266 432 M C 1.074 177.452 176.300 0.131 0.000 1.072 432 M CA 1.496 56.840 55.300 0.073 0.000 1.132 432 M CB 0.152 32.697 32.600 -0.093 0.000 1.386 432 M HN 0.013 nan 8.290 nan 0.000 0.432 433 F N 0.744 120.744 119.950 0.083 0.000 2.163 433 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 433 F C 2.069 177.886 175.800 0.030 0.000 1.094 433 F CA 1.092 59.127 58.000 0.059 0.000 1.290 433 F CB -1.035 37.974 39.000 0.016 0.000 1.017 433 F HN 0.102 nan 8.300 nan 0.000 0.483 434 L N -1.170 120.156 121.223 0.171 0.000 2.044 434 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 434 L C 2.435 179.264 176.870 -0.069 0.000 1.075 434 L CA 1.303 56.170 54.840 0.046 0.000 0.747 434 L CB -0.712 41.352 42.059 0.008 0.000 0.903 434 L HN 0.002 nan 8.230 nan 0.000 0.435 435 S N -0.847 114.729 115.700 -0.207 0.000 2.387 435 S HA 0.002 4.472 4.470 -0.000 0.000 0.226 435 S C 0.398 174.554 174.600 -0.741 0.000 1.026 435 S CA 0.922 58.774 58.200 -0.579 0.000 0.972 435 S CB -0.046 62.602 63.200 -0.920 0.000 0.814 435 S HN 0.208 nan 8.310 nan 0.000 0.477 436 F N 0.507 120.516 119.950 0.097 0.000 2.564 436 F HA 0.392 4.919 4.527 -0.001 0.000 0.361 436 F C -2.336 173.549 175.800 0.143 0.000 1.161 436 F CA -2.172 55.889 58.000 0.102 0.000 1.198 436 F CB 1.220 40.276 39.000 0.093 0.000 1.424 436 F HN -0.066 nan 8.300 nan 0.000 0.517 437 P HA -0.167 nan 4.420 nan 0.000 0.218 437 P C 1.581 178.998 177.300 0.195 0.000 1.146 437 P CA 1.594 64.803 63.100 0.182 0.000 0.813 437 P CB 0.123 31.885 31.700 0.104 0.000 0.778 438 T N -1.231 113.449 114.554 0.209 0.000 2.833 438 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 438 T C 1.790 176.642 174.700 0.253 0.000 1.054 438 T CA 2.029 64.238 62.100 0.182 0.000 1.135 438 T CB -1.225 67.744 68.868 0.168 0.000 0.869 438 T HN 0.369 nan 8.240 nan 0.000 0.466 439 T N 0.799 115.563 114.554 0.351 0.000 2.881 439 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 439 T C 1.760 176.803 174.700 0.571 0.000 1.068 439 T CA 0.879 63.273 62.100 0.490 0.000 1.131 439 T CB -0.355 68.781 68.868 0.447 0.000 0.871 439 T HN 0.374 nan 8.240 nan 0.000 0.479 440 K N 0.665 121.285 120.400 0.366 0.000 2.281 440 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 440 K C 2.380 179.057 176.600 0.129 0.000 1.046 440 K CA 1.449 57.809 56.287 0.121 0.000 0.938 440 K CB -0.482 32.001 32.500 -0.028 0.000 0.737 440 K HN 0.335 nan 8.250 nan 0.000 0.458 441 T N 0.286 114.903 114.554 0.105 0.000 2.897 441 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 441 T C 1.005 175.590 174.700 -0.191 0.000 1.084 441 T CA 1.235 63.292 62.100 -0.072 0.000 1.123 441 T CB -0.185 68.587 68.868 -0.160 0.000 0.865 441 T HN 0.272 nan 8.240 nan 0.000 0.496 442 Y N -0.941 119.348 120.300 -0.018 0.000 2.500 442 Y HA 0.289 4.839 4.550 -0.000 0.000 0.270 442 Y C 0.454 176.018 175.900 -0.559 0.000 1.134 442 Y CA -0.136 57.796 58.100 -0.280 0.000 1.293 442 Y CB 0.252 38.477 38.460 -0.391 0.000 1.063 442 Y HN 0.170 nan 8.280 nan 0.000 0.534 443 F N 0.335 120.233 119.950 -0.086 0.000 2.679 443 F HA 0.341 4.868 4.527 -0.000 0.000 0.354 443 F C -1.777 173.880 175.800 -0.239 0.000 1.423 443 F CA -2.281 55.487 58.000 -0.387 0.000 1.141 443 F CB 0.481 39.005 39.000 -0.792 0.000 1.168 443 F HN -0.114 nan 8.300 nan 0.000 0.530 444 P HA -0.190 nan 4.420 nan 0.000 0.225 444 P C 1.082 178.480 177.300 0.164 0.000 1.148 444 P CA 1.529 64.684 63.100 0.092 0.000 0.779 444 P CB -0.153 31.585 31.700 0.063 0.000 0.780 445 H N -2.605 116.542 119.070 0.128 0.000 2.539 445 H HA 0.242 4.798 4.556 -0.000 0.000 0.267 445 H C 0.261 175.813 175.328 0.373 0.000 0.982 445 H CA -0.581 55.588 56.048 0.202 0.000 1.146 445 H CB -1.039 28.835 29.762 0.187 0.000 1.382 445 H HN 0.128 nan 8.280 nan 0.000 0.577 446 F N 1.445 121.234 119.950 -0.269 0.000 2.432 446 F HA 0.191 4.718 4.527 -0.000 0.000 0.329 446 F C 0.282 175.998 175.800 -0.140 0.000 1.076 446 F CA -1.393 56.471 58.000 -0.226 0.000 1.018 446 F CB 1.582 40.415 39.000 -0.278 0.000 1.201 446 F HN 0.009 nan 8.300 nan 0.000 0.489 447 D N 2.426 122.818 120.400 -0.013 0.000 2.316 447 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 447 D C -0.011 176.271 176.300 -0.030 0.000 1.171 447 D CA -0.149 53.831 54.000 -0.033 0.000 0.856 447 D CB 0.995 41.754 40.800 -0.068 0.000 1.090 447 D HN 0.202 nan 8.370 nan 0.000 0.476 448 L N 2.608 123.801 121.223 -0.049 0.000 2.667 448 L HA 0.249 4.589 4.340 -0.000 0.000 0.232 448 L C 0.536 177.394 176.870 -0.021 0.000 1.138 448 L CA 0.141 54.924 54.840 -0.096 0.000 0.921 448 L CB -1.013 40.884 42.059 -0.271 0.000 1.180 448 L HN 0.316 nan 8.230 nan 0.000 0.487 449 S N -0.580 115.117 115.700 -0.005 0.000 2.566 449 S HA -0.043 4.427 4.470 -0.000 0.000 0.280 449 S C 0.171 174.806 174.600 0.060 0.000 1.343 449 S CA -0.076 58.141 58.200 0.028 0.000 1.036 449 S CB 0.077 63.281 63.200 0.006 0.000 0.866 449 S HN 0.418 nan 8.310 nan 0.000 0.526 450 H N 0.436 119.519 119.070 0.021 0.000 3.091 450 H HA 0.367 4.923 4.556 -0.000 0.000 0.289 450 H C 1.162 176.504 175.328 0.024 0.000 0.995 450 H CA 1.067 57.133 56.048 0.031 0.000 1.461 450 H CB -0.531 29.246 29.762 0.025 0.000 1.510 450 H HN 0.786 nan 8.280 nan 0.000 0.546 451 G N 3.079 111.634 108.800 -0.408 0.000 2.179 451 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 451 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 451 G C 0.420 175.228 174.900 -0.153 0.000 0.990 451 G CA 0.130 45.003 45.100 -0.377 0.000 0.646 451 G HN 0.935 nan 8.290 nan 0.000 0.517 452 S N 0.431 116.080 115.700 -0.086 0.000 2.563 452 S HA 0.454 4.924 4.470 -0.000 0.000 0.294 452 S C 1.862 176.425 174.600 -0.062 0.000 1.279 452 S CA 0.856 59.017 58.200 -0.064 0.000 1.069 452 S CB 0.928 64.103 63.200 -0.042 0.000 0.828 452 S HN 1.700 nan 8.310 nan 0.000 0.497 453 A N 4.541 127.314 122.820 -0.078 0.000 2.066 453 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 453 A C 2.145 179.672 177.584 -0.094 0.000 1.157 453 A CA 1.050 53.045 52.037 -0.069 0.000 0.670 453 A CB -0.376 18.585 19.000 -0.066 0.000 0.804 453 A HN 0.950 nan 8.150 nan 0.000 0.453 454 Q N -0.443 119.249 119.800 -0.180 0.000 2.049 454 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 454 Q C 2.137 178.034 176.000 -0.172 0.000 0.971 454 Q CA 1.569 57.154 55.803 -0.364 0.000 0.833 454 Q CB -0.319 27.944 28.738 -0.792 0.000 0.896 454 Q HN 0.498 nan 8.270 nan 0.000 0.434 455 V N 1.603 121.509 119.914 -0.013 0.000 2.295 455 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 455 V C 2.261 178.452 176.094 0.161 0.000 1.049 455 V CA 1.557 63.972 62.300 0.191 0.000 1.024 455 V CB -0.522 31.428 31.823 0.211 0.000 0.648 455 V HN 0.248 nan 8.190 nan 0.000 0.447 456 K N 0.619 121.067 120.400 0.080 0.000 2.009 456 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 456 K C 2.300 178.948 176.600 0.079 0.000 1.049 456 K CA 1.789 58.115 56.287 0.065 0.000 0.929 456 K CB -1.184 31.331 32.500 0.024 0.000 0.714 456 K HN 0.541 nan 8.250 nan 0.000 0.440 457 G N 0.191 109.030 108.800 0.066 0.000 2.446 457 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 457 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 457 G C 1.550 176.541 174.900 0.151 0.000 1.168 457 G CA 1.490 46.638 45.100 0.081 0.000 0.771 457 G HN 0.437 nan 8.290 nan 0.000 0.551 458 H N 0.555 119.709 119.070 0.140 0.000 2.389 458 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 458 H C 2.693 178.125 175.328 0.173 0.000 1.081 458 H CA 1.673 57.858 56.048 0.229 0.000 1.345 458 H CB -0.424 29.588 29.762 0.418 0.000 1.393 458 H HN 0.257 nan 8.280 nan 0.000 0.520 459 G N -0.261 108.640 108.800 0.168 0.000 2.432 459 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 459 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 459 G C 1.857 176.792 174.900 0.057 0.000 1.135 459 G CA 0.747 45.904 45.100 0.095 0.000 0.767 459 G HN 0.573 nan 8.290 nan 0.000 0.550 460 A N 1.044 123.895 122.820 0.051 0.000 1.873 460 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 460 A C 2.309 179.912 177.584 0.032 0.000 1.186 460 A CA 1.820 53.881 52.037 0.040 0.000 0.616 460 A CB -0.319 18.702 19.000 0.034 0.000 0.823 460 A HN 0.364 nan 8.150 nan 0.000 0.442 461 K N -0.323 120.076 120.400 -0.003 0.000 2.097 461 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 461 K C 1.858 178.437 176.600 -0.035 0.000 1.049 461 K CA 1.361 57.632 56.287 -0.027 0.000 0.933 461 K CB -0.378 32.077 32.500 -0.077 0.000 0.717 461 K HN 0.320 nan 8.250 nan 0.000 0.442 462 V N 1.509 121.379 119.914 -0.073 0.000 2.307 462 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 462 V C 2.404 178.549 176.094 0.086 0.000 1.045 462 V CA 2.017 64.313 62.300 -0.007 0.000 1.024 462 V CB -0.642 31.187 31.823 0.009 0.000 0.651 462 V HN 0.345 nan 8.190 nan 0.000 0.449 463 A N -0.052 122.849 122.820 0.136 0.000 1.972 463 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 463 A C 2.405 180.145 177.584 0.260 0.000 1.169 463 A CA 2.003 54.200 52.037 0.268 0.000 0.635 463 A CB -0.693 18.442 19.000 0.225 0.000 0.810 463 A HN 0.566 nan 8.150 nan 0.000 0.446 464 A N -0.098 122.813 122.820 0.150 0.000 1.902 464 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 464 A C 2.471 180.120 177.584 0.108 0.000 1.181 464 A CA 2.018 54.131 52.037 0.127 0.000 0.623 464 A CB -0.952 18.096 19.000 0.080 0.000 0.818 464 A HN 1.069 nan 8.150 nan 0.000 0.443 465 A N -0.667 122.200 122.820 0.077 0.000 2.015 465 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 465 A C 2.102 179.697 177.584 0.018 0.000 1.163 465 A CA 1.248 53.313 52.037 0.046 0.000 0.646 465 A CB -0.453 18.568 19.000 0.035 0.000 0.806 465 A HN 0.467 nan 8.150 nan 0.000 0.448 466 L N -1.126 120.106 121.223 0.015 0.000 2.131 466 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 466 L C 2.717 179.441 176.870 -0.243 0.000 1.087 466 L CA 1.495 56.263 54.840 -0.121 0.000 0.767 466 L CB -0.739 41.205 42.059 -0.192 0.000 0.917 466 L HN 0.295 nan 8.230 nan 0.000 0.441 467 T N -0.374 114.157 114.554 -0.038 0.000 2.708 467 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 467 T C 1.911 176.630 174.700 0.032 0.000 1.037 467 T CA 1.524 63.660 62.100 0.060 0.000 1.146 467 T CB -0.113 68.974 68.868 0.366 0.000 0.865 467 T HN 0.230 nan 8.240 nan 0.000 0.435 468 K N 1.023 121.473 120.400 0.083 0.000 2.097 468 K HA -0.005 4.314 4.320 -0.000 0.000 0.206 468 K C 2.428 179.132 176.600 0.174 0.000 1.049 468 K CA 1.158 57.533 56.287 0.147 0.000 0.933 468 K CB -0.275 32.288 32.500 0.105 0.000 0.717 468 K HN 0.285 nan 8.250 nan 0.000 0.442 469 A N 0.527 123.395 122.820 0.080 0.000 1.969 469 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 469 A C 2.141 179.795 177.584 0.118 0.000 1.169 469 A CA 1.251 53.352 52.037 0.107 0.000 0.635 469 A CB -0.327 18.718 19.000 0.075 0.000 0.810 469 A HN 0.176 nan 8.150 nan 0.000 0.445 470 V N 0.053 119.954 119.914 -0.022 0.000 2.379 470 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 470 V C 2.084 178.116 176.094 -0.103 0.000 1.044 470 V CA 2.005 64.197 62.300 -0.179 0.000 1.036 470 V CB -0.661 30.920 31.823 -0.404 0.000 0.664 470 V HN 0.637 nan 8.190 nan 0.000 0.453 471 E N -0.997 119.166 120.200 -0.063 0.000 2.516 471 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 471 E C 0.644 177.017 176.600 -0.379 0.000 1.069 471 E CA 0.419 56.719 56.400 -0.167 0.000 0.876 471 E CB 0.022 29.638 29.700 -0.140 0.000 0.843 471 E HN 0.685 nan 8.360 nan 0.000 0.530 472 H N -0.526 118.536 119.070 -0.014 0.000 2.750 472 H HA 0.074 4.630 4.556 -0.000 0.000 0.239 472 H C 0.878 176.206 175.328 0.001 0.000 1.210 472 H CA -0.274 55.771 56.048 -0.005 0.000 0.936 472 H CB 0.655 30.417 29.762 0.000 0.000 2.074 472 H HN 0.070 nan 8.280 nan 0.000 0.622 473 L N 0.978 122.230 121.223 0.048 0.000 2.197 473 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 473 L C 1.447 178.343 176.870 0.044 0.000 1.095 473 L CA 1.676 56.541 54.840 0.041 0.000 0.764 473 L CB -0.163 41.881 42.059 -0.025 0.000 0.897 473 L HN 0.294 nan 8.230 nan 0.000 0.436 474 D N -1.311 119.111 120.400 0.037 0.000 2.328 474 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 474 D C 0.041 176.365 176.300 0.040 0.000 1.072 474 D CA 0.346 54.364 54.000 0.030 0.000 0.850 474 D CB 0.412 41.221 40.800 0.015 0.000 0.922 474 D HN 0.293 nan 8.370 nan 0.000 0.516 475 D N 0.496 120.932 120.400 0.059 0.000 3.250 475 D HA 0.008 4.648 4.640 -0.000 0.000 0.252 475 D C 0.831 177.154 176.300 0.039 0.000 1.342 475 D CA -0.301 53.726 54.000 0.045 0.000 0.807 475 D CB -0.055 40.777 40.800 0.054 0.000 1.449 475 D HN -0.248 nan 8.370 nan 0.000 0.610 476 L N 1.771 123.012 121.223 0.030 0.000 2.056 476 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 476 L C -0.711 176.144 176.870 -0.024 0.000 1.078 476 L CA 1.526 56.373 54.840 0.012 0.000 0.749 476 L CB -1.270 40.794 42.059 0.009 0.000 0.901 476 L HN 0.301 nan 8.230 nan 0.000 0.433 477 P HA -0.120 nan 4.420 nan 0.000 0.216 477 P C 1.568 178.842 177.300 -0.043 0.000 1.150 477 P CA 1.644 64.719 63.100 -0.041 0.000 0.837 477 P CB -0.137 31.543 31.700 -0.034 0.000 0.786 478 G N -0.205 108.572 108.800 -0.038 0.000 2.395 478 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 478 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 478 G C 1.640 176.491 174.900 -0.082 0.000 1.177 478 G CA 0.750 45.820 45.100 -0.050 0.000 0.794 478 G HN 0.288 nan 8.290 nan 0.000 0.532 479 A N 0.335 123.092 122.820 -0.105 0.000 1.972 479 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 479 A C 1.925 179.446 177.584 -0.106 0.000 1.169 479 A CA 0.918 52.851 52.037 -0.174 0.000 0.635 479 A CB -0.260 18.621 19.000 -0.199 0.000 0.810 479 A HN 0.356 nan 8.150 nan 0.000 0.446 480 L N 0.456 121.638 121.223 -0.068 0.000 3.017 480 L HA 0.104 4.444 4.340 -0.000 0.000 0.255 480 L C 1.909 178.757 176.870 -0.037 0.000 1.247 480 L CA 0.392 55.204 54.840 -0.047 0.000 1.038 480 L CB 0.168 42.194 42.059 -0.054 0.000 1.380 480 L HN 0.431 nan 8.230 nan 0.000 0.548 481 S N -0.689 114.986 115.700 -0.043 0.000 2.356 481 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 481 S C 1.761 176.349 174.600 -0.021 0.000 1.032 481 S CA 1.304 59.482 58.200 -0.038 0.000 1.005 481 S CB -0.165 63.010 63.200 -0.042 0.000 0.867 481 S HN 0.562 nan 8.310 nan 0.000 0.449 482 E N 1.480 121.673 120.200 -0.010 0.000 2.110 482 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 482 E C 2.103 178.729 176.600 0.043 0.000 0.988 482 E CA 1.095 57.499 56.400 0.007 0.000 0.804 482 E CB -0.245 29.460 29.700 0.008 0.000 0.745 482 E HN 0.618 nan 8.360 nan 0.000 0.458 483 L N 0.404 121.667 121.223 0.068 0.000 2.156 483 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 483 L C 2.812 179.809 176.870 0.212 0.000 1.095 483 L CA 0.881 55.824 54.840 0.171 0.000 0.770 483 L CB -0.399 41.743 42.059 0.139 0.000 0.914 483 L HN 0.136 nan 8.230 nan 0.000 0.439 484 S N -0.142 115.597 115.700 0.066 0.000 2.356 484 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 484 S C 1.618 176.226 174.600 0.014 0.000 1.032 484 S CA 1.609 59.813 58.200 0.006 0.000 1.005 484 S CB -0.162 63.005 63.200 -0.054 0.000 0.867 484 S HN 0.426 nan 8.310 nan 0.000 0.449 485 D N 0.789 121.193 120.400 0.007 0.000 2.178 485 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 485 D C 1.942 178.267 176.300 0.041 0.000 0.974 485 D CA 0.946 54.946 54.000 0.001 0.000 0.841 485 D CB -0.272 40.509 40.800 -0.031 0.000 0.953 485 D HN 0.365 nan 8.370 nan 0.000 0.478 486 L N 0.746 121.997 121.223 0.047 0.000 2.005 486 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 486 L C 2.034 178.872 176.870 -0.054 0.000 1.072 486 L CA 1.945 56.776 54.840 -0.014 0.000 0.744 486 L CB -0.654 41.366 42.059 -0.064 0.000 0.895 486 L HN -0.051 nan 8.230 nan 0.000 0.433 487 H N -0.619 118.484 119.070 0.056 0.000 2.357 487 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 487 H C 2.101 177.474 175.328 0.075 0.000 1.082 487 H CA 1.569 57.676 56.048 0.098 0.000 1.342 487 H CB -0.312 29.575 29.762 0.208 0.000 1.389 487 H HN 0.509 nan 8.280 nan 0.000 0.511 488 A N -0.415 122.427 122.820 0.036 0.000 1.878 488 A HA -0.117 4.203 4.320 -0.000 0.000 0.213 488 A C 1.971 179.452 177.584 -0.172 0.000 1.192 488 A CA 1.630 53.461 52.037 -0.342 0.000 0.619 488 A CB -0.482 18.053 19.000 -0.775 0.000 0.837 488 A HN 0.500 nan 8.150 nan 0.000 0.446 489 H N -0.762 118.233 119.070 -0.126 0.000 2.370 489 H HA 0.189 4.745 4.556 -0.000 0.000 0.304 489 H C 1.933 177.270 175.328 0.014 0.000 1.055 489 H CA 1.665 57.691 56.048 -0.037 0.000 1.373 489 H CB 0.164 29.896 29.762 -0.050 0.000 1.423 489 H HN 0.351 nan 8.280 nan 0.000 0.533 490 K N -0.351 120.101 120.400 0.086 0.000 2.202 490 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 490 K C 1.734 178.336 176.600 0.004 0.000 1.051 490 K CA 0.656 56.963 56.287 0.033 0.000 0.977 490 K CB 0.481 33.006 32.500 0.041 0.000 0.792 490 K HN 0.229 nan 8.250 nan 0.000 0.469 491 L N 0.215 121.447 121.223 0.015 0.000 2.416 491 L HA 0.125 4.464 4.340 -0.000 0.000 0.216 491 L C 0.177 177.127 176.870 0.133 0.000 1.098 491 L CA -0.078 54.782 54.840 0.033 0.000 0.840 491 L CB 0.091 42.128 42.059 -0.038 0.000 0.981 491 L HN 0.096 nan 8.230 nan 0.000 0.462 492 R N 0.087 120.693 120.500 0.177 0.000 3.525 492 R HA -0.129 4.211 4.340 -0.000 0.000 0.276 492 R C -0.460 176.042 176.300 0.336 0.000 1.116 492 R CA 0.177 56.447 56.100 0.282 0.000 0.745 492 R CB -2.784 27.614 30.300 0.164 0.000 1.185 492 R HN 0.123 nan 8.270 nan 0.000 0.454 493 V N 1.633 121.744 119.914 0.328 0.000 2.529 493 V HA -0.020 4.100 4.120 -0.000 0.000 0.292 493 V C 1.308 177.575 176.094 0.289 0.000 1.028 493 V CA -0.081 62.325 62.300 0.176 0.000 1.074 493 V CB 0.974 32.745 31.823 -0.087 0.000 0.958 493 V HN 0.129 nan 8.190 nan 0.000 0.481 494 D N 6.900 127.428 120.400 0.214 0.000 2.425 494 D HA 0.076 4.716 4.640 -0.000 0.000 0.247 494 D C -1.477 174.949 176.300 0.210 0.000 1.147 494 D CA -1.531 52.567 54.000 0.163 0.000 0.879 494 D CB 1.902 42.795 40.800 0.155 0.000 1.179 494 D HN 0.250 nan 8.370 nan 0.000 0.456 495 P HA -0.169 nan 4.420 nan 0.000 0.217 495 P C 1.581 179.034 177.300 0.255 0.000 1.148 495 P CA 0.557 63.846 63.100 0.315 0.000 0.828 495 P CB 0.320 32.091 31.700 0.119 0.000 0.783 496 V N 0.241 120.226 119.914 0.118 0.000 2.380 496 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 496 V C 2.106 178.203 176.094 0.004 0.000 1.063 496 V CA 1.907 64.234 62.300 0.045 0.000 1.055 496 V CB -1.151 30.682 31.823 0.016 0.000 0.657 496 V HN 0.244 nan 8.190 nan 0.000 0.455 497 N N -0.322 118.363 118.700 -0.025 0.000 2.289 497 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 497 N C 1.724 177.101 175.510 -0.221 0.000 1.016 497 N CA 1.429 54.378 53.050 -0.169 0.000 0.872 497 N CB -0.306 38.004 38.487 -0.295 0.000 0.973 497 N HN 0.493 nan 8.380 nan 0.000 0.433 498 F N 1.709 121.613 119.950 -0.075 0.000 2.216 498 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 498 F C 2.276 178.035 175.800 -0.069 0.000 1.085 498 F CA 0.943 58.898 58.000 -0.075 0.000 1.326 498 F CB -0.052 38.903 39.000 -0.076 0.000 1.027 498 F HN -0.058 nan 8.300 nan 0.000 0.497 499 K N 0.197 120.650 120.400 0.088 0.000 2.155 499 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 499 K C 1.897 178.472 176.600 -0.043 0.000 1.052 499 K CA 0.966 57.267 56.287 0.023 0.000 0.948 499 K CB -0.216 32.278 32.500 -0.010 0.000 0.728 499 K HN 0.288 nan 8.250 nan 0.000 0.448 500 L N 0.315 121.441 121.223 -0.162 0.000 2.131 500 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 500 L C 2.257 179.095 176.870 -0.052 0.000 1.087 500 L CA 0.372 55.021 54.840 -0.318 0.000 0.767 500 L CB -0.351 41.342 42.059 -0.609 0.000 0.917 500 L HN 0.140 nan 8.230 nan 0.000 0.441 501 L N -0.596 120.598 121.223 -0.049 0.000 2.109 501 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 501 L C 2.518 179.412 176.870 0.040 0.000 1.086 501 L CA 1.597 56.429 54.840 -0.014 0.000 0.760 501 L CB -0.460 41.557 42.059 -0.070 0.000 0.910 501 L HN 0.049 nan 8.230 nan 0.000 0.437 502 S N -1.159 114.578 115.700 0.062 0.000 2.356 502 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 502 S C 1.978 176.652 174.600 0.123 0.000 1.032 502 S CA 1.265 59.517 58.200 0.088 0.000 1.005 502 S CB -0.666 62.586 63.200 0.088 0.000 0.867 502 S HN 0.674 nan 8.310 nan 0.000 0.449 503 H N 1.318 120.425 119.070 0.061 0.000 2.387 503 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 503 H C 1.832 177.222 175.328 0.103 0.000 1.090 503 H CA 1.662 57.767 56.048 0.095 0.000 1.332 503 H CB -0.090 29.729 29.762 0.095 0.000 1.386 503 H HN 0.333 nan 8.280 nan 0.000 0.516 504 S N 0.566 116.266 115.700 0.000 0.000 2.406 504 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 504 S C 2.417 176.971 174.600 -0.075 0.000 1.020 504 S CA 0.512 58.678 58.200 -0.056 0.000 0.965 504 S CB -0.098 63.134 63.200 0.053 0.000 0.798 504 S HN 0.293 nan 8.310 nan 0.000 0.488 505 L N 1.138 122.358 121.223 -0.005 0.000 2.027 505 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 505 L C 2.183 179.064 176.870 0.019 0.000 1.074 505 L CA 1.145 56.017 54.840 0.052 0.000 0.745 505 L CB -0.406 41.730 42.059 0.127 0.000 0.898 505 L HN 0.291 nan 8.230 nan 0.000 0.433 506 L N -1.349 119.879 121.223 0.008 0.000 2.079 506 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 506 L C 2.401 179.088 176.870 -0.305 0.000 1.081 506 L CA 0.839 55.668 54.840 -0.018 0.000 0.752 506 L CB -0.517 41.597 42.059 0.092 0.000 0.896 506 L HN 0.108 nan 8.230 nan 0.000 0.433 507 V N -0.821 118.897 119.914 -0.325 0.000 2.453 507 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 507 V C 2.505 178.400 176.094 -0.331 0.000 1.048 507 V CA 2.159 64.240 62.300 -0.365 0.000 1.049 507 V CB -0.497 31.117 31.823 -0.347 0.000 0.672 507 V HN 0.467 nan 8.190 nan 0.000 0.457 508 T N 0.395 114.810 114.554 -0.232 0.000 2.737 508 T HA -0.125 4.224 4.350 -0.000 0.000 0.265 508 T C 1.871 176.423 174.700 -0.246 0.000 1.038 508 T CA 1.291 63.282 62.100 -0.182 0.000 1.144 508 T CB -0.271 68.551 68.868 -0.078 0.000 0.866 508 T HN 0.153 nan 8.240 nan 0.000 0.434 509 L N 1.250 122.332 121.223 -0.235 0.000 2.046 509 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 509 L C 2.798 179.394 176.870 -0.456 0.000 1.077 509 L CA 1.476 56.186 54.840 -0.216 0.000 0.747 509 L CB -1.307 40.778 42.059 0.043 0.000 0.896 509 L HN 0.242 nan 8.230 nan 0.000 0.432 510 A N -1.060 121.230 122.820 -0.883 0.000 1.972 510 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 510 A C 2.501 179.764 177.584 -0.535 0.000 1.169 510 A CA 1.892 53.279 52.037 -1.084 0.000 0.635 510 A CB -0.720 17.545 19.000 -1.225 0.000 0.810 510 A HN 0.535 nan 8.150 nan 0.000 0.446 511 S N -1.658 113.755 115.700 -0.478 0.000 2.470 511 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 511 S C 1.666 175.946 174.600 -0.532 0.000 1.006 511 S CA 0.858 58.777 58.200 -0.469 0.000 0.934 511 S CB -0.571 62.322 63.200 -0.511 0.000 0.778 511 S HN 0.692 nan 8.310 nan 0.000 0.517 512 H N 0.539 119.390 119.070 -0.366 0.000 2.582 512 H HA 0.401 4.957 4.556 -0.000 0.000 0.269 512 H C 0.257 175.477 175.328 -0.181 0.000 0.962 512 H CA 0.472 56.316 56.048 -0.339 0.000 1.230 512 H CB 0.388 29.738 29.762 -0.687 0.000 1.445 512 H HN 0.370 nan 8.280 nan 0.000 0.528 513 L N 1.681 122.872 121.223 -0.052 0.000 2.892 513 L HA 0.224 4.564 4.340 -0.000 0.000 0.251 513 L C -1.887 175.005 176.870 0.037 0.000 1.339 513 L CA -1.362 53.496 54.840 0.030 0.000 0.900 513 L CB 1.429 43.553 42.059 0.108 0.000 1.246 513 L HN -0.105 nan 8.230 nan 0.000 0.524 514 P HA -0.186 nan 4.420 nan 0.000 0.215 514 P C 1.518 178.858 177.300 0.067 0.000 1.163 514 P CA 1.449 64.552 63.100 0.005 0.000 0.894 514 P CB 0.368 32.053 31.700 -0.026 0.000 0.791 515 S N -1.280 114.455 115.700 0.058 0.000 2.436 515 S HA -0.064 4.405 4.470 -0.000 0.000 0.228 515 S C 1.392 176.042 174.600 0.082 0.000 1.014 515 S CA 0.941 59.179 58.200 0.063 0.000 0.950 515 S CB -0.657 62.568 63.200 0.042 0.000 0.784 515 S HN 0.261 nan 8.310 nan 0.000 0.504 516 D N 0.239 120.702 120.400 0.105 0.000 2.289 516 D HA 0.050 4.689 4.640 -0.000 0.000 0.207 516 D C 0.111 176.502 176.300 0.153 0.000 0.966 516 D CA 0.392 54.459 54.000 0.112 0.000 0.868 516 D CB -0.025 40.842 40.800 0.113 0.000 0.943 516 D HN 0.311 nan 8.370 nan 0.000 0.514 517 F N 3.092 123.055 119.950 0.022 0.000 2.659 517 F HA 0.046 4.573 4.527 -0.000 0.000 0.360 517 F C 0.993 176.820 175.800 0.045 0.000 1.218 517 F CA -0.423 57.592 58.000 0.024 0.000 1.317 517 F CB -0.411 38.579 39.000 -0.018 0.000 1.697 517 F HN -0.268 nan 8.300 nan 0.000 0.637 518 T N 0.355 114.904 114.554 -0.008 0.000 2.788 518 T HA 0.230 4.579 4.350 -0.000 0.000 0.287 518 T C -1.542 173.120 174.700 -0.064 0.000 1.007 518 T CA -1.545 60.554 62.100 -0.003 0.000 1.005 518 T CB 1.229 70.095 68.868 -0.004 0.000 1.012 518 T HN 0.094 nan 8.240 nan 0.000 0.530 519 P HA -0.037 nan 4.420 nan 0.000 0.215 519 P C 1.650 178.911 177.300 -0.066 0.000 1.153 519 P CA 1.568 64.660 63.100 -0.015 0.000 0.853 519 P CB -0.312 31.385 31.700 -0.004 0.000 0.788 520 A N -0.823 121.961 122.820 -0.058 0.000 1.898 520 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 520 A C 2.328 179.866 177.584 -0.077 0.000 1.181 520 A CA 1.628 53.630 52.037 -0.058 0.000 0.620 520 A CB -1.614 17.364 19.000 -0.037 0.000 0.819 520 A HN 0.021 nan 8.150 nan 0.000 0.442 521 V N -0.496 119.349 119.914 -0.115 0.000 2.358 521 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 521 V C 2.389 178.346 176.094 -0.229 0.000 1.047 521 V CA 2.282 64.492 62.300 -0.151 0.000 1.035 521 V CB -1.045 30.678 31.823 -0.166 0.000 0.658 521 V HN 0.851 nan 8.190 nan 0.000 0.452 522 H N 0.277 119.005 119.070 -0.571 0.000 2.289 522 H HA -0.244 4.312 4.556 -0.000 0.000 0.296 522 H C 2.251 177.463 175.328 -0.194 0.000 1.091 522 H CA 1.711 57.390 56.048 -0.615 0.000 1.274 522 H CB 0.023 29.473 29.762 -0.520 0.000 1.364 522 H HN 0.416 nan 8.280 nan 0.000 0.490 523 A N -0.094 122.697 122.820 -0.048 0.000 1.933 523 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 523 A C 2.582 180.176 177.584 0.016 0.000 1.175 523 A CA 1.773 53.779 52.037 -0.051 0.000 0.628 523 A CB -0.676 18.274 19.000 -0.083 0.000 0.814 523 A HN 0.499 nan 8.150 nan 0.000 0.444 524 S N -0.375 115.331 115.700 0.009 0.000 2.368 524 S HA -0.060 4.409 4.470 -0.000 0.000 0.224 524 S C 1.787 176.447 174.600 0.101 0.000 1.029 524 S CA 1.101 59.320 58.200 0.032 0.000 0.988 524 S CB -0.262 62.936 63.200 -0.004 0.000 0.838 524 S HN 0.379 nan 8.310 nan 0.000 0.462 525 L N 1.900 123.197 121.223 0.122 0.000 2.056 525 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 525 L C 2.178 179.216 176.870 0.281 0.000 1.078 525 L CA 1.747 56.737 54.840 0.251 0.000 0.749 525 L CB -1.507 40.702 42.059 0.251 0.000 0.901 525 L HN 0.304 nan 8.230 nan 0.000 0.433 526 D N -0.400 120.134 120.400 0.222 0.000 2.104 526 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 526 D C 2.149 178.525 176.300 0.127 0.000 0.994 526 D CA 1.386 55.499 54.000 0.187 0.000 0.830 526 D CB 0.219 41.126 40.800 0.179 0.000 0.959 526 D HN 0.175 nan 8.370 nan 0.000 0.452 527 K N -0.847 119.624 120.400 0.118 0.000 2.057 527 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 527 K C 2.054 178.727 176.600 0.121 0.000 1.049 527 K CA 0.993 57.335 56.287 0.091 0.000 0.931 527 K CB -0.355 32.191 32.500 0.076 0.000 0.714 527 K HN 0.229 nan 8.250 nan 0.000 0.440 528 F N 1.950 121.902 119.950 0.004 0.000 2.075 528 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 528 F C 1.723 177.512 175.800 -0.019 0.000 1.113 528 F CA 1.371 59.361 58.000 -0.017 0.000 1.218 528 F CB -0.439 38.547 39.000 -0.023 0.000 0.984 528 F HN -0.128 nan 8.300 nan 0.000 0.472 529 L N 0.054 121.130 121.223 -0.245 0.000 2.191 529 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 529 L C 2.705 179.460 176.870 -0.193 0.000 1.103 529 L CA 0.975 55.618 54.840 -0.327 0.000 0.769 529 L CB -1.087 40.921 42.059 -0.085 0.000 0.908 529 L HN 0.319 nan 8.230 nan 0.000 0.438 530 A N -0.306 122.458 122.820 -0.093 0.000 1.929 530 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 530 A C 2.112 179.632 177.584 -0.107 0.000 1.176 530 A CA 1.334 53.330 52.037 -0.067 0.000 0.628 530 A CB -0.493 18.496 19.000 -0.017 0.000 0.816 530 A HN 0.422 nan 8.150 nan 0.000 0.444 531 N N 0.067 118.701 118.700 -0.109 0.000 2.106 531 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 531 N C 1.764 177.172 175.510 -0.170 0.000 1.029 531 N CA 1.594 54.583 53.050 -0.101 0.000 0.848 531 N CB -0.103 38.363 38.487 -0.034 0.000 1.007 531 N HN 0.252 nan 8.380 nan 0.000 0.423 532 V N 1.095 120.844 119.914 -0.276 0.000 2.287 532 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 532 V C 2.309 178.237 176.094 -0.276 0.000 1.053 532 V CA 1.545 63.664 62.300 -0.303 0.000 1.027 532 V CB -0.646 30.903 31.823 -0.457 0.000 0.646 532 V HN 0.268 nan 8.190 nan 0.000 0.447 533 S N -0.347 115.193 115.700 -0.266 0.000 2.365 533 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 533 S C 2.083 176.419 174.600 -0.441 0.000 1.039 533 S CA 2.138 60.108 58.200 -0.383 0.000 1.033 533 S CB -0.562 62.515 63.200 -0.205 0.000 0.887 533 S HN 0.685 nan 8.310 nan 0.000 0.447 534 T N 1.908 116.306 114.554 -0.260 0.000 2.759 534 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 534 T C 1.882 176.463 174.700 -0.199 0.000 1.042 534 T CA 1.246 63.228 62.100 -0.196 0.000 1.140 534 T CB -0.389 68.408 68.868 -0.119 0.000 0.864 534 T HN 0.172 nan 8.240 nan 0.000 0.455 535 V N 1.401 121.195 119.914 -0.199 0.000 2.307 535 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 535 V C 2.414 178.385 176.094 -0.205 0.000 1.045 535 V CA 1.386 63.586 62.300 -0.167 0.000 1.024 535 V CB -0.565 31.176 31.823 -0.136 0.000 0.651 535 V HN 0.467 nan 8.190 nan 0.000 0.449 536 L N 0.700 121.748 121.223 -0.292 0.000 2.353 536 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 536 L C 1.756 178.425 176.870 -0.335 0.000 1.133 536 L CA 1.704 56.358 54.840 -0.309 0.000 0.798 536 L CB -0.860 40.970 42.059 -0.382 0.000 0.922 536 L HN 0.562 nan 8.230 nan 0.000 0.445 537 T N -6.136 108.190 114.554 -0.380 0.000 3.275 537 T HA 0.199 4.549 4.350 -0.000 0.000 0.265 537 T C 1.239 175.855 174.700 -0.140 0.000 0.978 537 T CA -0.250 61.717 62.100 -0.223 0.000 0.923 537 T CB 0.814 69.604 68.868 -0.131 0.000 1.126 537 T HN -0.066 nan 8.240 nan 0.000 0.538 538 S N 1.580 117.169 115.700 -0.186 0.000 2.425 538 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 538 S C 1.780 176.312 174.600 -0.115 0.000 1.024 538 S CA 0.354 58.485 58.200 -0.116 0.000 0.951 538 S CB -0.149 62.991 63.200 -0.100 0.000 0.796 538 S HN 0.627 nan 8.310 nan 0.000 0.498 539 K N 0.701 120.965 120.400 -0.226 0.000 2.585 539 K HA -0.128 4.192 4.320 -0.000 0.000 0.194 539 K C 1.035 177.599 176.600 -0.060 0.000 1.037 539 K CA 1.214 57.399 56.287 -0.171 0.000 0.964 539 K CB -0.046 32.337 32.500 -0.195 0.000 0.787 539 K HN 0.664 nan 8.250 nan 0.000 0.488 540 Y N -3.631 116.679 120.300 0.017 0.000 2.589 540 Y HA 0.446 4.996 4.550 0.000 0.000 0.274 540 Y C 0.202 176.098 175.900 -0.007 0.000 1.177 540 Y CA -0.893 57.213 58.100 0.010 0.000 1.123 540 Y CB 0.197 38.669 38.460 0.020 0.000 1.330 540 Y HN -0.092 nan 8.280 nan 0.000 0.518 541 R N 0.000 120.644 120.500 0.240 0.000 2.786 541 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 541 R CA 0.000 56.164 56.100 0.107 0.000 0.921 541 R CB 0.000 30.351 30.300 0.086 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535