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 3la6_1_K DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSXXXXXXXX XXKQSQLLAV DATA SEQUENCE GNPTDLAIEA IRSLRTSLHF AMMQAQNNVL MMTGVSPSIG MTFVCANLAA DATA SEQUENCE VISQTNKRVL LIDCDMRKGY THELLGTNNV NGLSEILIGQ GDITTAAKPT DATA SEQUENCE SIAKFDLIPR GQVPPNPSEL LMSERFAELV NWASKNYDLV LIDTPPILAV DATA SEQUENCE TDAAIVGRHV GTTLMVARYA VNTLKEVETS LSRFEQNGIP VKGVILNSIF DATA SEQUENCE RRASAYQDYG YYEYEYKS 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.493 175.510 -0.029 0.000 1.280 450 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 450 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 451 R N -0.451 120.028 120.500 -0.034 0.000 2.856 451 R HA 0.614 4.954 4.340 0.000 0.000 0.258 451 R C 0.835 177.102 176.300 -0.056 0.000 1.066 451 R CA -0.844 55.233 56.100 -0.038 0.000 1.045 451 R CB 0.160 30.442 30.300 -0.030 0.000 1.178 451 R HN 0.218 nan 8.270 nan 0.000 0.499 452 G N 1.099 109.857 108.800 -0.071 0.000 2.265 452 G HA2 0.093 4.053 3.960 0.000 0.000 0.240 452 G HA3 0.093 4.053 3.960 0.000 0.000 0.240 452 G C 0.332 175.143 174.900 -0.148 0.000 1.270 452 G CA -0.382 44.654 45.100 -0.107 0.000 0.901 452 G HN 0.447 nan 8.290 nan 0.000 0.507 453 I N 1.738 122.225 120.570 -0.138 0.000 2.845 453 I HA -0.078 4.092 4.170 0.000 0.000 0.290 453 I C 1.334 177.311 176.117 -0.234 0.000 1.202 453 I CA 0.767 61.996 61.300 -0.117 0.000 1.406 453 I CB 0.488 38.463 38.000 -0.043 0.000 1.383 453 I HN 0.675 nan 8.210 nan 0.000 0.549 454 E N 2.987 123.117 120.200 -0.117 0.000 2.476 454 E HA 0.134 4.484 4.350 0.000 0.000 0.199 454 E C 0.110 176.909 176.600 0.331 0.000 1.021 454 E CA 0.032 56.407 56.400 -0.041 0.000 0.907 454 E CB 0.684 30.430 29.700 0.076 0.000 0.974 454 E HN 0.567 nan 8.360 nan 0.000 0.489 455 S N -0.302 115.518 115.700 0.200 0.000 2.536 455 S HA 0.259 4.729 4.470 0.000 0.000 0.271 455 S C -2.388 172.282 174.600 0.117 0.000 1.134 455 S CA -1.438 56.869 58.200 0.180 0.000 0.897 455 S CB 1.333 64.597 63.200 0.106 0.000 1.094 455 S HN -0.234 nan 8.310 nan 0.000 0.473 456 P HA -0.094 nan 4.420 nan 0.000 0.220 456 P C 1.174 178.516 177.300 0.069 0.000 1.148 456 P CA 0.864 64.008 63.100 0.073 0.000 0.803 456 P CB 0.154 31.886 31.700 0.054 0.000 0.782 457 Q N -0.426 119.414 119.800 0.065 0.000 2.170 457 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 457 Q C 2.142 178.192 176.000 0.084 0.000 0.976 457 Q CA 1.180 57.022 55.803 0.064 0.000 0.858 457 Q CB -1.711 27.058 28.738 0.051 0.000 0.907 457 Q HN 0.186 nan 8.270 nan 0.000 0.433 458 V N 2.167 122.129 119.914 0.080 0.000 2.324 458 V HA -0.275 3.845 4.120 0.000 0.000 0.250 458 V C 2.388 178.553 176.094 0.119 0.000 1.060 458 V CA 2.244 64.596 62.300 0.086 0.000 1.042 458 V CB -0.871 30.973 31.823 0.034 0.000 0.650 458 V HN 0.400 nan 8.190 nan 0.000 0.450 459 L N -2.968 118.308 121.223 0.089 0.000 2.354 459 L HA 0.236 4.576 4.340 0.000 0.000 0.212 459 L C 2.294 179.247 176.870 0.138 0.000 1.091 459 L CA 0.852 55.751 54.840 0.099 0.000 0.828 459 L CB -0.840 41.252 42.059 0.056 0.000 0.973 459 L HN 0.049 nan 8.230 nan 0.000 0.461 460 E N 1.982 122.246 120.200 0.107 0.000 2.085 460 E HA -0.260 4.090 4.350 0.000 0.000 0.194 460 E C 2.048 178.699 176.600 0.084 0.000 0.994 460 E CA 1.990 58.441 56.400 0.084 0.000 0.801 460 E CB -0.093 29.643 29.700 0.060 0.000 0.743 460 E HN 0.828 nan 8.360 nan 0.000 0.453 461 E N -0.145 120.119 120.200 0.105 0.000 2.268 461 E HA -0.181 4.169 4.350 0.000 0.000 0.195 461 E C 0.974 177.553 176.600 -0.035 0.000 0.995 461 E CA 1.067 57.494 56.400 0.046 0.000 0.836 461 E CB -0.351 29.374 29.700 0.040 0.000 0.763 461 E HN 0.350 nan 8.360 nan 0.000 0.491 462 H N -0.081 119.004 119.070 0.024 0.000 2.524 462 H HA 0.284 4.840 4.556 0.000 0.000 0.280 462 H C 0.798 176.144 175.328 0.030 0.000 1.018 462 H CA 0.502 56.565 56.048 0.026 0.000 1.165 462 H CB 0.899 30.677 29.762 0.026 0.000 1.411 462 H HN 0.393 nan 8.280 nan 0.000 0.569 463 G N 0.912 109.770 108.800 0.097 0.000 2.176 463 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 463 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 463 G C -0.080 174.874 174.900 0.089 0.000 1.024 463 G CA 0.144 45.288 45.100 0.073 0.000 0.755 463 G HN 0.374 nan 8.290 nan 0.000 0.507 464 I N 2.006 122.638 120.570 0.104 0.000 2.354 464 I HA 0.360 4.530 4.170 0.000 0.000 0.286 464 I C 0.743 176.921 176.117 0.102 0.000 1.007 464 I CA -0.599 60.763 61.300 0.103 0.000 1.167 464 I CB 1.745 39.805 38.000 0.100 0.000 1.320 464 I HN 0.255 nan 8.210 nan 0.000 0.458 465 S N 5.540 121.310 115.700 0.117 0.000 2.488 465 S HA 0.350 4.820 4.470 0.000 0.000 0.278 465 S C -0.088 174.599 174.600 0.145 0.000 1.259 465 S CA -0.831 57.435 58.200 0.111 0.000 1.061 465 S CB 0.926 64.195 63.200 0.116 0.000 0.910 465 S HN 0.319 nan 8.310 nan 0.000 0.491 466 V N 5.016 124.979 119.914 0.081 0.000 2.372 466 V HA 0.111 4.231 4.120 0.000 0.000 0.261 466 V C 0.401 176.532 176.094 0.061 0.000 1.055 466 V CA -0.265 62.093 62.300 0.097 0.000 0.930 466 V CB -0.737 31.129 31.823 0.071 0.000 1.031 466 V HN 0.970 nan 8.190 nan 0.000 0.479 467 Y N 3.377 123.705 120.300 0.046 0.000 2.395 467 Y HA 0.343 4.893 4.550 0.000 0.000 0.293 467 Y C 1.220 177.147 175.900 0.045 0.000 1.123 467 Y CA 1.092 59.220 58.100 0.046 0.000 1.227 467 Y CB 0.500 38.985 38.460 0.042 0.000 1.012 467 Y HN 0.710 nan 8.280 nan 0.000 0.552 468 A N -1.395 121.522 122.820 0.163 0.000 2.605 468 A HA 0.648 4.968 4.320 0.000 0.000 0.294 468 A C -0.963 176.677 177.584 0.094 0.000 1.062 468 A CA -0.667 51.438 52.037 0.113 0.000 0.682 468 A CB 0.813 19.887 19.000 0.122 0.000 1.278 468 A HN -0.138 nan 8.150 nan 0.000 0.410 469 S N 1.245 116.991 115.700 0.077 0.000 2.542 469 S HA 0.431 4.901 4.470 0.000 0.000 0.245 469 S C -0.606 174.036 174.600 0.070 0.000 1.325 469 S CA -0.159 58.077 58.200 0.060 0.000 1.176 469 S CB -0.019 63.212 63.200 0.052 0.000 1.045 469 S HN 0.500 nan 8.310 nan 0.000 0.481 470 I N 4.510 125.124 120.570 0.073 0.000 2.379 470 I HA 0.258 4.428 4.170 0.000 0.000 0.290 470 I C -2.179 173.969 176.117 0.052 0.000 1.063 470 I CA -2.033 59.327 61.300 0.100 0.000 1.351 470 I CB 0.669 38.770 38.000 0.168 0.000 1.410 470 I HN 0.266 nan 8.210 nan 0.000 0.505 471 P HA 0.081 nan 4.420 nan 0.000 0.273 471 P C -0.544 176.772 177.300 0.026 0.000 1.250 471 P CA -0.553 62.555 63.100 0.013 0.000 0.793 471 P CB 0.632 32.406 31.700 0.122 0.000 1.011 472 L N 0.905 122.130 121.223 0.004 0.000 2.315 472 L HA 0.198 4.538 4.340 0.000 0.000 0.283 472 L C 0.401 177.302 176.870 0.052 0.000 1.089 472 L CA -0.065 54.785 54.840 0.016 0.000 0.833 472 L CB 0.196 42.282 42.059 0.047 0.000 1.170 472 L HN 0.287 nan 8.230 nan 0.000 0.442 473 S N 3.108 118.847 115.700 0.065 0.000 2.422 473 S HA 0.085 4.555 4.470 0.000 0.000 0.283 473 S C 0.898 175.586 174.600 0.147 0.000 1.163 473 S CA -0.550 57.737 58.200 0.145 0.000 1.054 473 S CB 0.996 64.339 63.200 0.239 0.000 0.967 473 S HN 0.807 nan 8.310 nan 0.000 0.499 474 E N 4.007 124.293 120.200 0.145 0.000 2.204 474 E HA -0.037 4.313 4.350 0.000 0.000 0.194 474 E C 1.193 177.894 176.600 0.168 0.000 0.989 474 E CA 1.159 57.628 56.400 0.116 0.000 0.824 474 E CB -0.130 29.622 29.700 0.086 0.000 0.756 474 E HN 0.942 nan 8.360 nan 0.000 0.477 475 W N 0.643 121.967 121.300 0.040 0.000 2.355 475 W HA -0.227 4.433 4.660 0.000 0.000 0.309 475 W C 2.329 178.880 176.519 0.053 0.000 1.206 475 W CA 1.785 59.158 57.345 0.048 0.000 1.284 475 W CB -0.193 29.304 29.460 0.062 0.000 1.145 475 W HN 0.097 nan 8.180 nan 0.000 0.502 476 Q N 1.088 121.227 119.800 0.565 0.000 2.050 476 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 476 Q C 2.246 178.325 176.000 0.132 0.000 0.980 476 Q CA 2.360 58.416 55.803 0.422 0.000 0.840 476 Q CB -0.588 28.401 28.738 0.419 0.000 0.898 476 Q HN 0.252 nan 8.270 nan 0.000 0.424 477 K N -0.916 119.530 120.400 0.077 0.000 2.074 477 K HA -0.192 4.128 4.320 0.000 0.000 0.209 477 K C 1.769 178.349 176.600 -0.033 0.000 1.048 477 K CA 1.416 57.706 56.287 0.004 0.000 0.926 477 K CB -0.260 32.238 32.500 -0.004 0.000 0.713 477 K HN 0.303 nan 8.250 nan 0.000 0.444 478 A N 0.521 123.303 122.820 -0.064 0.000 1.930 478 A HA -0.031 4.289 4.320 0.000 0.000 0.215 478 A C 1.909 179.389 177.584 -0.173 0.000 1.176 478 A CA 0.838 52.804 52.037 -0.120 0.000 0.632 478 A CB -0.159 18.755 19.000 -0.144 0.000 0.819 478 A HN 0.188 nan 8.150 nan 0.000 0.445 479 R N 0.338 120.687 120.500 -0.251 0.000 2.316 479 R HA 0.030 4.370 4.340 0.000 0.000 0.202 479 R C 0.702 176.939 176.300 -0.105 0.000 1.029 479 R CA 1.134 57.073 56.100 -0.269 0.000 1.018 479 R CB -0.114 29.884 30.300 -0.504 0.000 0.888 479 R HN 0.499 nan 8.270 nan 0.000 0.471 480 D N -0.813 119.553 120.400 -0.056 0.000 2.369 480 D HA 0.015 4.655 4.640 0.000 0.000 0.231 480 D C 0.727 177.003 176.300 -0.039 0.000 0.967 480 D CA 0.737 54.724 54.000 -0.021 0.000 0.905 480 D CB -0.402 40.401 40.800 0.004 0.000 1.044 480 D HN 0.120 nan 8.370 nan 0.000 0.487 493 Q N 0.854 120.734 119.800 0.135 0.000 3.226 493 Q HA 0.811 5.151 4.340 0.000 0.000 0.276 493 Q C -0.839 175.290 176.000 0.214 0.000 1.029 493 Q CA -0.807 55.121 55.803 0.209 0.000 0.854 493 Q CB 1.878 30.802 28.738 0.310 0.000 1.567 493 Q HN 0.635 nan 8.270 nan 0.000 0.481 494 S N -2.088 113.739 115.700 0.211 0.000 2.727 494 S HA 0.215 4.685 4.470 0.000 0.000 0.278 494 S C -0.375 174.362 174.600 0.228 0.000 1.186 494 S CA -0.419 57.889 58.200 0.180 0.000 0.836 494 S CB 1.080 64.348 63.200 0.112 0.000 1.186 494 S HN 0.818 nan 8.310 nan 0.000 0.499 495 Q N -0.126 119.797 119.800 0.205 0.000 2.222 495 Q HA -0.301 4.039 4.340 0.000 0.000 0.207 495 Q C 0.941 177.069 176.000 0.213 0.000 0.743 495 Q CA 1.129 57.085 55.803 0.255 0.000 1.425 495 Q CB -1.232 27.767 28.738 0.436 0.000 1.853 495 Q HN 0.765 nan 8.270 nan 0.000 0.628 496 L N -2.720 118.608 121.223 0.174 0.000 3.639 496 L HA -0.432 3.908 4.340 0.000 0.000 0.053 496 L C 1.066 177.969 176.870 0.056 0.000 4.336 496 L CA 2.909 57.804 54.840 0.092 0.000 0.628 496 L CB -1.284 40.807 42.059 0.053 0.000 3.503 496 L HN 0.634 nan 8.230 nan 0.000 0.874 497 L N -3.853 117.352 121.223 -0.031 0.000 1.761 497 L HA -0.106 4.234 4.340 0.000 0.000 0.500 497 L C 1.367 178.083 176.870 -0.256 0.000 0.736 497 L CA 2.533 57.240 54.840 -0.222 0.000 2.971 497 L CB -1.770 40.242 42.059 -0.079 0.000 0.865 497 L HN 0.532 nan 8.230 nan 0.000 0.701 498 A N -0.464 122.257 122.820 -0.166 0.000 2.172 498 A HA 0.248 4.568 4.320 0.000 0.000 0.216 498 A C 1.732 179.251 177.584 -0.108 0.000 1.154 498 A CA 2.212 54.167 52.037 -0.138 0.000 0.701 498 A CB -0.366 18.566 19.000 -0.113 0.000 0.789 498 A HN 0.429 nan 8.150 nan 0.000 0.465 499 V N -1.541 118.316 119.914 -0.095 0.000 2.743 499 V HA 0.086 4.206 4.120 0.000 0.000 0.237 499 V C 2.728 178.767 176.094 -0.091 0.000 1.113 499 V CA 1.088 63.356 62.300 -0.054 0.000 1.141 499 V CB -1.225 30.601 31.823 0.006 0.000 0.873 499 V HN 0.456 nan 8.190 nan 0.000 0.486 500 G N 0.589 109.306 108.800 -0.138 0.000 2.459 500 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 500 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 500 G C 0.792 175.420 174.900 -0.454 0.000 1.183 500 G CA 1.372 46.367 45.100 -0.175 0.000 0.776 500 G HN 0.520 nan 8.290 nan 0.000 0.552 501 N N -0.312 117.898 118.700 -0.817 0.000 2.707 501 N HA 0.349 5.089 4.740 0.000 0.000 0.249 501 N C -2.232 173.038 175.510 -0.399 0.000 1.299 501 N CA -1.787 50.834 53.050 -0.715 0.000 0.769 501 N CB 1.785 39.446 38.487 -1.376 0.000 1.236 501 N HN -0.134 nan 8.380 nan 0.000 0.524 502 P HA -0.026 nan 4.420 nan 0.000 0.226 502 P C 0.974 178.213 177.300 -0.101 0.000 1.153 502 P CA 1.024 64.037 63.100 -0.145 0.000 0.777 502 P CB 0.140 31.783 31.700 -0.095 0.000 0.794 503 T N -5.083 109.416 114.554 -0.093 0.000 3.085 503 T HA -0.035 4.315 4.350 0.000 0.000 0.263 503 T C 0.842 175.523 174.700 -0.032 0.000 1.127 503 T CA -0.096 61.978 62.100 -0.043 0.000 1.103 503 T CB -0.831 68.024 68.868 -0.022 0.000 0.921 503 T HN 0.020 nan 8.240 nan 0.000 0.510 504 D N 1.179 121.536 120.400 -0.072 0.000 2.571 504 D HA -0.021 4.619 4.640 0.000 0.000 0.231 504 D C 1.264 177.573 176.300 0.015 0.000 1.133 504 D CA 0.092 54.072 54.000 -0.033 0.000 0.862 504 D CB 0.665 41.418 40.800 -0.077 0.000 1.179 504 D HN 0.215 nan 8.370 nan 0.000 0.474 505 L N 3.495 124.749 121.223 0.051 0.000 2.127 505 L HA -0.228 4.112 4.340 0.000 0.000 0.211 505 L C 2.529 179.447 176.870 0.079 0.000 1.089 505 L CA 1.297 56.176 54.840 0.066 0.000 0.757 505 L CB -0.333 41.775 42.059 0.082 0.000 0.899 505 L HN 0.486 nan 8.230 nan 0.000 0.434 506 A N 0.237 123.120 122.820 0.104 0.000 1.902 506 A HA -0.174 4.146 4.320 0.000 0.000 0.217 506 A C 2.121 179.758 177.584 0.088 0.000 1.181 506 A CA 1.345 53.472 52.037 0.150 0.000 0.623 506 A CB -0.400 18.762 19.000 0.272 0.000 0.818 506 A HN 0.270 nan 8.150 nan 0.000 0.443 507 I N 0.058 120.645 120.570 0.028 0.000 2.315 507 I HA -0.127 4.043 4.170 0.000 0.000 0.248 507 I C 2.256 178.365 176.117 -0.013 0.000 1.117 507 I CA 1.070 62.352 61.300 -0.030 0.000 1.404 507 I CB -1.434 36.521 38.000 -0.075 0.000 1.071 507 I HN 0.327 nan 8.210 nan 0.000 0.419 508 E N 1.019 121.223 120.200 0.008 0.000 2.153 508 E HA -0.116 4.234 4.350 0.000 0.000 0.194 508 E C 2.303 178.916 176.600 0.022 0.000 0.988 508 E CA 1.312 57.721 56.400 0.014 0.000 0.811 508 E CB -0.048 29.669 29.700 0.027 0.000 0.746 508 E HN 0.447 nan 8.360 nan 0.000 0.466 509 A N 0.789 123.633 122.820 0.040 0.000 1.929 509 A HA -0.083 4.237 4.320 0.000 0.000 0.216 509 A C 2.255 179.865 177.584 0.044 0.000 1.176 509 A CA 0.756 52.825 52.037 0.052 0.000 0.628 509 A CB -0.452 18.596 19.000 0.080 0.000 0.816 509 A HN 0.157 nan 8.150 nan 0.000 0.444 510 I N -1.015 119.570 120.570 0.026 0.000 2.439 510 I HA -0.187 3.983 4.170 0.000 0.000 0.251 510 I C 2.653 178.765 176.117 -0.008 0.000 1.139 510 I CA 0.857 62.157 61.300 0.001 0.000 1.438 510 I CB -0.221 37.750 38.000 -0.047 0.000 1.085 510 I HN 0.249 nan 8.210 nan 0.000 0.427 511 R N 0.164 120.658 120.500 -0.011 0.000 2.092 511 R HA -0.094 4.246 4.340 0.000 0.000 0.231 511 R C 2.458 178.761 176.300 0.005 0.000 1.119 511 R CA 1.520 57.612 56.100 -0.013 0.000 0.970 511 R CB -0.246 30.043 30.300 -0.017 0.000 0.864 511 R HN 0.272 nan 8.270 nan 0.000 0.440 512 S N 1.209 116.920 115.700 0.017 0.000 2.383 512 S HA -0.120 4.350 4.470 0.000 0.000 0.227 512 S C 1.769 176.402 174.600 0.056 0.000 1.026 512 S CA 0.835 59.051 58.200 0.028 0.000 0.981 512 S CB -0.191 63.027 63.200 0.029 0.000 0.818 512 S HN 0.168 nan 8.310 nan 0.000 0.472 513 L N 2.408 123.669 121.223 0.064 0.000 2.046 513 L HA 0.003 4.343 4.340 0.000 0.000 0.208 513 L C 2.335 179.258 176.870 0.087 0.000 1.077 513 L CA 1.680 56.577 54.840 0.096 0.000 0.747 513 L CB -0.567 41.537 42.059 0.076 0.000 0.896 513 L HN 0.161 nan 8.230 nan 0.000 0.432 514 R N -1.191 119.337 120.500 0.046 0.000 2.091 514 R HA -0.166 4.174 4.340 0.000 0.000 0.238 514 R C 1.932 178.282 176.300 0.084 0.000 1.136 514 R CA 2.075 58.199 56.100 0.040 0.000 0.959 514 R CB -0.473 29.827 30.300 -0.001 0.000 0.856 514 R HN 0.443 nan 8.270 nan 0.000 0.437 515 T N 0.152 114.751 114.554 0.074 0.000 2.746 515 T HA -0.073 4.277 4.350 0.000 0.000 0.267 515 T C 1.952 176.750 174.700 0.163 0.000 1.039 515 T CA 1.652 63.805 62.100 0.087 0.000 1.142 515 T CB -0.156 68.732 68.868 0.033 0.000 0.866 515 T HN 0.265 nan 8.240 nan 0.000 0.444 516 S N 1.182 116.988 115.700 0.177 0.000 2.368 516 S HA 0.025 4.495 4.470 0.000 0.000 0.224 516 S C 1.956 176.762 174.600 0.344 0.000 1.029 516 S CA 0.613 58.982 58.200 0.282 0.000 0.988 516 S CB -0.411 62.995 63.200 0.343 0.000 0.838 516 S HN 0.178 nan 8.310 nan 0.000 0.462 517 L N 0.889 122.243 121.223 0.218 0.000 2.017 517 L HA -0.106 4.234 4.340 0.000 0.000 0.208 517 L C 2.252 179.189 176.870 0.111 0.000 1.073 517 L CA 1.787 56.694 54.840 0.112 0.000 0.745 517 L CB -0.704 41.386 42.059 0.052 0.000 0.894 517 L HN 0.353 nan 8.230 nan 0.000 0.432 518 H N -1.532 117.588 119.070 0.083 0.000 2.321 518 H HA -0.318 4.239 4.556 0.000 0.000 0.295 518 H C 1.999 177.392 175.328 0.109 0.000 1.102 518 H CA 2.515 58.607 56.048 0.073 0.000 1.266 518 H CB -0.310 29.495 29.762 0.072 0.000 1.363 518 H HN 0.354 nan 8.280 nan 0.000 0.492 519 F N 0.574 120.550 119.950 0.045 0.000 2.113 519 F HA -0.047 4.480 4.527 0.000 0.000 0.297 519 F C 2.512 178.304 175.800 -0.014 0.000 1.103 519 F CA 1.541 59.551 58.000 0.016 0.000 1.248 519 F CB -0.954 38.098 39.000 0.086 0.000 0.999 519 F HN 0.247 nan 8.300 nan 0.000 0.475 520 A N 0.359 123.142 122.820 -0.062 0.000 1.972 520 A HA -0.154 4.167 4.320 0.000 0.000 0.219 520 A C 2.281 179.741 177.584 -0.207 0.000 1.169 520 A CA 1.929 53.872 52.037 -0.157 0.000 0.635 520 A CB -0.678 18.326 19.000 0.007 0.000 0.810 520 A HN 0.557 nan 8.150 nan 0.000 0.446 521 M N -1.775 117.718 119.600 -0.178 0.000 2.429 521 M HA 0.061 4.541 4.480 0.000 0.000 0.265 521 M C 1.597 177.776 176.300 -0.201 0.000 1.120 521 M CA 0.736 55.933 55.300 -0.171 0.000 1.173 521 M CB -0.122 32.397 32.600 -0.136 0.000 1.343 521 M HN 0.227 nan 8.290 nan 0.000 0.464 522 M N -0.067 119.372 119.600 -0.268 0.000 2.630 522 M HA -0.070 4.410 4.480 0.000 0.000 0.254 522 M C 1.490 177.667 176.300 -0.204 0.000 1.092 522 M CA 1.194 56.346 55.300 -0.246 0.000 1.087 522 M CB -1.090 31.316 32.600 -0.323 0.000 1.453 522 M HN 0.358 nan 8.290 nan 0.000 0.509 523 Q N -0.226 119.423 119.800 -0.252 0.000 2.220 523 Q HA 0.411 4.751 4.340 0.000 0.000 0.205 523 Q C -0.435 175.450 176.000 -0.191 0.000 0.865 523 Q CA -0.266 55.387 55.803 -0.250 0.000 0.960 523 Q CB 0.550 29.027 28.738 -0.435 0.000 1.097 523 Q HN 0.344 nan 8.270 nan 0.000 0.493 524 A N -0.293 122.430 122.820 -0.161 0.000 2.435 524 A HA 0.282 4.602 4.320 0.000 0.000 0.296 524 A C 0.615 178.142 177.584 -0.094 0.000 1.147 524 A CA -0.568 51.396 52.037 -0.123 0.000 0.775 524 A CB 1.052 19.976 19.000 -0.127 0.000 1.340 524 A HN 0.367 nan 8.150 nan 0.000 0.427 525 Q N 0.681 120.437 119.800 -0.074 0.000 2.028 525 Q HA -0.237 4.103 4.340 0.000 0.000 0.213 525 Q C 0.524 176.493 176.000 -0.052 0.000 1.017 525 Q CA 2.049 57.819 55.803 -0.055 0.000 0.875 525 Q CB -0.679 28.033 28.738 -0.043 0.000 0.962 525 Q HN 0.874 nan 8.270 nan 0.000 0.413 526 N N -0.512 118.156 118.700 -0.054 0.000 2.774 526 N HA 0.155 4.895 4.740 0.000 0.000 0.264 526 N C -0.240 175.235 175.510 -0.058 0.000 1.415 526 N CA -0.393 52.627 53.050 -0.049 0.000 0.815 526 N CB 0.648 39.116 38.487 -0.032 0.000 1.514 526 N HN 0.093 nan 8.380 nan 0.000 0.523 527 N N -0.407 118.262 118.700 -0.052 0.000 2.521 527 N HA -0.023 4.717 4.740 0.000 0.000 0.188 527 N C -0.390 175.093 175.510 -0.045 0.000 1.146 527 N CA 0.152 53.172 53.050 -0.050 0.000 0.893 527 N CB -0.031 38.432 38.487 -0.040 0.000 0.975 527 N HN 0.273 nan 8.380 nan 0.000 0.451 528 V N 2.067 121.957 119.914 -0.039 0.000 2.498 528 V HA 0.290 4.410 4.120 0.000 0.000 0.279 528 V C 0.241 176.313 176.094 -0.038 0.000 1.048 528 V CA -0.771 61.512 62.300 -0.029 0.000 0.967 528 V CB 1.605 33.423 31.823 -0.008 0.000 0.988 528 V HN 0.242 nan 8.190 nan 0.000 0.473 529 L N 6.514 127.713 121.223 -0.039 0.000 2.410 529 L HA 0.652 4.992 4.340 0.000 0.000 0.270 529 L C -0.924 175.925 176.870 -0.035 0.000 0.983 529 L CA -0.553 54.255 54.840 -0.054 0.000 0.822 529 L CB 1.912 43.929 42.059 -0.069 0.000 1.285 529 L HN 0.810 nan 8.230 nan 0.000 0.409 530 M N 4.852 124.425 119.600 -0.045 0.000 2.363 530 M HA 0.437 4.918 4.480 0.000 0.000 0.343 530 M C -1.270 175.002 176.300 -0.047 0.000 1.165 530 M CA -0.522 54.762 55.300 -0.026 0.000 1.046 530 M CB 1.711 34.295 32.600 -0.027 0.000 1.648 530 M HN 0.744 nan 8.290 nan 0.000 0.452 531 M N 3.824 123.417 119.600 -0.012 0.000 2.125 531 M HA 0.395 4.875 4.480 0.000 0.000 0.321 531 M C -0.890 175.427 176.300 0.028 0.000 0.983 531 M CA 0.093 55.390 55.300 -0.005 0.000 0.934 531 M CB 1.837 34.440 32.600 0.006 0.000 1.542 531 M HN 0.711 nan 8.290 nan 0.000 0.424 532 T N 2.394 116.966 114.554 0.030 0.000 2.916 532 T HA 0.951 5.301 4.350 0.000 0.000 0.292 532 T C -0.503 174.262 174.700 0.109 0.000 1.064 532 T CA -0.491 61.668 62.100 0.098 0.000 1.011 532 T CB 1.418 70.390 68.868 0.173 0.000 1.152 532 T HN 0.774 nan 8.240 nan 0.000 0.510 533 G N 0.533 109.414 108.800 0.134 0.000 2.714 533 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 533 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 533 G C 0.583 175.556 174.900 0.123 0.000 1.308 533 G CA -0.429 44.741 45.100 0.116 0.000 0.964 533 G HN 0.635 nan 8.290 nan 0.000 0.484 534 V N 0.143 120.114 119.914 0.096 0.000 2.273 534 V HA 0.113 4.233 4.120 0.000 0.000 0.242 534 V C 1.594 177.718 176.094 0.051 0.000 1.035 534 V CA 1.949 64.294 62.300 0.075 0.000 1.013 534 V CB -0.236 31.623 31.823 0.060 0.000 0.652 534 V HN 0.882 nan 8.190 nan 0.000 0.452 535 S N -0.800 114.928 115.700 0.047 0.000 2.667 535 S HA 0.655 5.125 4.470 0.000 0.000 0.292 535 S C -3.164 171.462 174.600 0.044 0.000 1.126 535 S CA -1.638 56.584 58.200 0.035 0.000 0.881 535 S CB 1.991 65.205 63.200 0.024 0.000 1.132 535 S HN 0.101 nan 8.310 nan 0.000 0.492 536 P HA 0.343 nan 4.420 nan 0.000 0.272 536 P C -0.458 176.869 177.300 0.044 0.000 1.223 536 P CA 0.149 63.277 63.100 0.047 0.000 0.784 536 P CB 0.383 32.105 31.700 0.037 0.000 0.923 537 S N 0.171 115.905 115.700 0.058 0.000 3.697 537 S HA -0.163 4.307 4.470 0.000 0.000 0.388 537 S C 0.797 175.423 174.600 0.042 0.000 0.941 537 S CA 0.876 59.107 58.200 0.052 0.000 1.247 537 S CB -2.079 61.139 63.200 0.030 0.000 0.904 537 S HN 0.677 nan 8.310 nan 0.000 0.518 538 I N -3.099 117.505 120.570 0.057 0.000 4.288 538 I HA 0.559 4.729 4.170 0.000 0.000 0.331 538 I C 1.278 177.429 176.117 0.057 0.000 1.322 538 I CA 0.319 61.649 61.300 0.051 0.000 1.149 538 I CB 0.562 38.597 38.000 0.058 0.000 1.112 538 I HN 0.583 nan 8.210 nan 0.000 0.403 539 G N 3.052 111.904 108.800 0.087 0.000 2.135 539 G HA2 -0.249 3.711 3.960 0.000 0.000 0.183 539 G HA3 -0.249 3.711 3.960 0.000 0.000 0.183 539 G C 0.788 175.820 174.900 0.220 0.000 1.004 539 G CA 0.348 45.533 45.100 0.142 0.000 0.677 539 G HN 0.511 nan 8.290 nan 0.000 0.512 540 M N -1.119 118.574 119.600 0.156 0.000 2.213 540 M HA 0.017 4.497 4.480 0.000 0.000 0.263 540 M C 1.935 178.307 176.300 0.120 0.000 1.062 540 M CA 2.353 57.732 55.300 0.132 0.000 1.105 540 M CB -1.119 31.542 32.600 0.102 0.000 1.385 540 M HN 0.018 nan 8.290 nan 0.000 0.417 541 T N 1.032 115.661 114.554 0.125 0.000 2.812 541 T HA -0.064 4.286 4.350 0.000 0.000 0.264 541 T C 1.359 176.113 174.700 0.089 0.000 1.042 541 T CA 1.537 63.673 62.100 0.061 0.000 1.140 541 T CB -0.534 68.330 68.868 -0.006 0.000 0.870 541 T HN 0.507 nan 8.240 nan 0.000 0.445 542 F N 2.321 122.291 119.950 0.033 0.000 2.069 542 F HA -0.178 4.349 4.527 0.000 0.000 0.298 542 F C 2.190 178.010 175.800 0.035 0.000 1.113 542 F CA 1.186 59.215 58.000 0.048 0.000 1.214 542 F CB -0.661 38.385 39.000 0.076 0.000 0.978 542 F HN -0.097 nan 8.300 nan 0.000 0.474 543 V N -0.352 119.647 119.914 0.142 0.000 2.295 543 V HA -0.347 3.773 4.120 0.000 0.000 0.246 543 V C 2.786 178.837 176.094 -0.072 0.000 1.049 543 V CA 1.804 64.110 62.300 0.011 0.000 1.024 543 V CB -1.248 30.658 31.823 0.140 0.000 0.648 543 V HN 0.728 nan 8.190 nan 0.000 0.447 544 C N 0.182 119.470 119.300 -0.021 0.000 2.413 544 C HA -0.175 4.285 4.460 0.000 0.000 0.278 544 C C 3.135 178.084 174.990 -0.069 0.000 1.224 544 C CA 1.192 60.188 59.018 -0.037 0.000 1.732 544 C CB -1.214 26.525 27.740 -0.003 0.000 2.050 544 C HN 0.614 nan 8.230 nan 0.000 0.463 545 A N 0.212 123.001 122.820 -0.052 0.000 1.877 545 A HA -0.216 4.104 4.320 0.000 0.000 0.216 545 A C 1.844 179.384 177.584 -0.074 0.000 1.186 545 A CA 2.315 54.355 52.037 0.006 0.000 0.620 545 A CB -1.014 17.993 19.000 0.012 0.000 0.822 545 A HN 0.802 nan 8.150 nan 0.000 0.443 546 N N -0.672 117.911 118.700 -0.195 0.000 2.223 546 N HA -0.109 4.631 4.740 0.000 0.000 0.185 546 N C 1.557 176.939 175.510 -0.213 0.000 1.016 546 N CA 1.182 54.083 53.050 -0.248 0.000 0.863 546 N CB -0.198 38.016 38.487 -0.455 0.000 0.983 546 N HN 0.418 nan 8.380 nan 0.000 0.429 547 L N 0.875 121.981 121.223 -0.194 0.000 2.027 547 L HA 0.024 4.365 4.340 0.000 0.000 0.206 547 L C 2.069 178.799 176.870 -0.235 0.000 1.074 547 L CA 1.449 56.189 54.840 -0.166 0.000 0.745 547 L CB -0.929 41.061 42.059 -0.115 0.000 0.898 547 L HN 0.122 nan 8.230 nan 0.000 0.433 548 A N -0.306 122.313 122.820 -0.336 0.000 1.883 548 A HA -0.170 4.150 4.320 0.000 0.000 0.217 548 A C 2.472 179.589 177.584 -0.778 0.000 1.186 548 A CA 2.132 53.810 52.037 -0.599 0.000 0.624 548 A CB -1.313 17.199 19.000 -0.814 0.000 0.822 548 A HN 0.604 nan 8.150 nan 0.000 0.444 549 A N -0.813 121.620 122.820 -0.646 0.000 1.873 549 A HA -0.092 4.228 4.320 0.000 0.000 0.218 549 A C 2.273 179.733 177.584 -0.206 0.000 1.193 549 A CA 1.978 53.819 52.037 -0.327 0.000 0.629 549 A CB -1.106 17.852 19.000 -0.070 0.000 0.826 549 A HN 0.482 nan 8.150 nan 0.000 0.447 550 V N -0.011 119.794 119.914 -0.182 0.000 2.515 550 V HA -0.220 3.901 4.120 0.000 0.000 0.250 550 V C 2.358 178.382 176.094 -0.117 0.000 1.058 550 V CA 1.912 64.138 62.300 -0.124 0.000 1.064 550 V CB -0.485 31.273 31.823 -0.107 0.000 0.675 550 V HN 0.573 nan 8.190 nan 0.000 0.461 551 I N 0.400 120.877 120.570 -0.155 0.000 2.286 551 I HA -0.175 3.995 4.170 0.000 0.000 0.245 551 I C 2.614 178.666 176.117 -0.108 0.000 1.104 551 I CA 1.606 62.833 61.300 -0.121 0.000 1.397 551 I CB -0.453 37.466 38.000 -0.135 0.000 1.072 551 I HN 0.462 nan 8.210 nan 0.000 0.417 552 S N 0.348 115.957 115.700 -0.151 0.000 2.423 552 S HA -0.218 4.252 4.470 0.000 0.000 0.231 552 S C 1.832 176.410 174.600 -0.036 0.000 1.014 552 S CA 0.845 58.997 58.200 -0.080 0.000 0.965 552 S CB -0.501 62.657 63.200 -0.069 0.000 0.785 552 S HN 0.499 nan 8.310 nan 0.000 0.495 553 Q N 1.211 120.981 119.800 -0.049 0.000 2.500 553 Q HA -0.020 4.321 4.340 0.000 0.000 0.213 553 Q C 1.348 177.329 176.000 -0.031 0.000 0.974 553 Q CA 1.345 57.130 55.803 -0.031 0.000 0.918 553 Q CB -0.343 28.372 28.738 -0.039 0.000 0.980 553 Q HN 0.921 nan 8.270 nan 0.000 0.505 554 T N -3.295 111.237 114.554 -0.037 0.000 3.186 554 T HA 0.117 4.467 4.350 0.000 0.000 0.257 554 T C 0.112 174.798 174.700 -0.024 0.000 1.029 554 T CA -0.178 61.900 62.100 -0.037 0.000 0.916 554 T CB -0.196 68.642 68.868 -0.050 0.000 1.041 554 T HN 0.309 nan 8.240 nan 0.000 0.562 555 N N 1.401 120.093 118.700 -0.013 0.000 2.648 555 N HA -0.162 4.578 4.740 0.000 0.000 0.265 555 N C -1.269 174.242 175.510 0.003 0.000 1.100 555 N CA 0.594 53.643 53.050 -0.002 0.000 0.715 555 N CB -0.718 37.767 38.487 -0.003 0.000 0.881 555 N HN 0.521 nan 8.380 nan 0.000 0.548 556 K N 1.699 122.103 120.400 0.007 0.000 2.501 556 K HA 0.301 4.621 4.320 0.000 0.000 0.252 556 K C -0.552 176.072 176.600 0.041 0.000 0.934 556 K CA -0.765 55.532 56.287 0.017 0.000 0.797 556 K CB 1.545 34.049 32.500 0.007 0.000 1.270 556 K HN 0.198 nan 8.250 nan 0.000 0.431 557 R N 2.074 122.620 120.500 0.077 0.000 2.325 557 R HA 0.204 4.544 4.340 0.000 0.000 0.323 557 R C 0.009 176.463 176.300 0.257 0.000 1.177 557 R CA -0.320 55.888 56.100 0.181 0.000 1.018 557 R CB 0.076 30.470 30.300 0.156 0.000 1.070 557 R HN 0.227 nan 8.270 nan 0.000 0.495 558 V N 4.281 124.267 119.914 0.119 0.000 2.644 558 V HA 0.375 4.495 4.120 0.000 0.000 0.295 558 V C -0.100 175.863 176.094 -0.218 0.000 1.053 558 V CA -0.927 61.343 62.300 -0.051 0.000 0.987 558 V CB 1.529 33.240 31.823 -0.186 0.000 1.006 558 V HN 0.467 nan 8.190 nan 0.000 0.472 559 L N 4.564 125.537 121.223 -0.417 0.000 2.409 559 L HA 0.702 5.042 4.340 0.000 0.000 0.272 559 L C -1.143 175.629 176.870 -0.162 0.000 0.980 559 L CA -0.475 54.056 54.840 -0.514 0.000 0.826 559 L CB 1.686 43.082 42.059 -1.105 0.000 1.268 559 L HN 0.641 nan 8.230 nan 0.000 0.407 560 L N 6.323 127.561 121.223 0.025 0.000 2.287 560 L HA 0.645 4.985 4.340 0.000 0.000 0.287 560 L C -1.108 175.790 176.870 0.047 0.000 1.022 560 L CA -0.030 54.859 54.840 0.081 0.000 0.814 560 L CB 1.117 43.332 42.059 0.261 0.000 1.217 560 L HN 0.570 nan 8.230 nan 0.000 0.420 561 I N 4.394 124.991 120.570 0.046 0.000 2.339 561 I HA 0.259 4.430 4.170 0.000 0.000 0.290 561 I C -0.452 175.719 176.117 0.090 0.000 0.994 561 I CA -0.518 60.827 61.300 0.074 0.000 1.191 561 I CB 1.350 39.405 38.000 0.093 0.000 1.343 561 I HN 0.532 nan 8.210 nan 0.000 0.458 562 D N 5.788 126.240 120.400 0.087 0.000 2.422 562 D HA 0.153 4.793 4.640 0.000 0.000 0.227 562 D C 0.447 176.807 176.300 0.101 0.000 1.190 562 D CA -0.185 53.864 54.000 0.082 0.000 0.905 562 D CB 0.731 41.577 40.800 0.077 0.000 1.034 562 D HN 0.534 nan 8.370 nan 0.000 0.507 563 C N 2.387 121.750 119.300 0.105 0.000 2.576 563 C HA 0.072 4.532 4.460 0.000 0.000 0.267 563 C C 0.866 175.891 174.990 0.058 0.000 1.364 563 C CA -0.392 58.682 59.018 0.093 0.000 1.723 563 C CB -0.961 26.841 27.740 0.105 0.000 1.778 563 C HN 0.515 nan 8.230 nan 0.000 0.572 564 D N 0.752 121.193 120.400 0.069 0.000 2.517 564 D HA 0.167 4.808 4.640 0.000 0.000 0.220 564 D C 0.896 177.241 176.300 0.075 0.000 1.158 564 D CA 0.034 54.075 54.000 0.069 0.000 0.992 564 D CB 0.093 40.942 40.800 0.081 0.000 1.058 564 D HN 0.393 nan 8.370 nan 0.000 0.516 565 M N 1.585 121.218 119.600 0.055 0.000 2.682 565 M HA 0.069 4.549 4.480 0.000 0.000 0.235 565 M C 1.493 177.825 176.300 0.052 0.000 1.114 565 M CA 0.353 55.684 55.300 0.053 0.000 1.053 565 M CB 0.446 33.065 32.600 0.032 0.000 1.599 565 M HN 0.121 nan 8.290 nan 0.000 0.520 566 R N 0.292 120.826 120.500 0.057 0.000 2.084 566 R HA 0.131 4.471 4.340 0.000 0.000 0.209 566 R C 1.239 177.581 176.300 0.071 0.000 1.173 566 R CA 0.709 56.840 56.100 0.052 0.000 1.053 566 R CB 0.330 30.654 30.300 0.040 0.000 0.948 566 R HN 0.149 nan 8.270 nan 0.000 0.460 567 K N 0.366 120.821 120.400 0.093 0.000 2.501 567 K HA 0.211 4.531 4.320 0.000 0.000 0.204 567 K C 0.062 176.782 176.600 0.200 0.000 1.067 567 K CA -0.167 56.192 56.287 0.120 0.000 1.060 567 K CB 1.879 34.438 32.500 0.098 0.000 0.873 567 K HN 0.129 nan 8.250 nan 0.000 0.540 568 G N 1.148 110.058 108.800 0.183 0.000 2.353 568 G HA2 -0.049 3.912 3.960 0.000 0.000 0.239 568 G HA3 -0.049 3.912 3.960 0.000 0.000 0.239 568 G C 0.058 175.101 174.900 0.238 0.000 1.295 568 G CA 0.284 45.495 45.100 0.185 0.000 0.884 568 G HN 0.507 nan 8.290 nan 0.000 0.537 569 Y N -1.173 119.088 120.300 -0.065 0.000 2.809 569 Y HA 0.234 4.784 4.550 0.000 0.000 0.251 569 Y C 1.714 177.398 175.900 -0.360 0.000 1.136 569 Y CA 0.104 57.999 58.100 -0.343 0.000 1.185 569 Y CB -0.421 37.914 38.460 -0.207 0.000 1.260 569 Y HN 0.510 nan 8.280 nan 0.000 0.576 570 T N -2.841 111.467 114.554 -0.411 0.000 2.977 570 T HA -0.228 4.122 4.350 0.000 0.000 0.271 570 T C 1.512 176.121 174.700 -0.150 0.000 1.105 570 T CA 1.778 63.707 62.100 -0.285 0.000 1.116 570 T CB -0.754 68.025 68.868 -0.147 0.000 0.878 570 T HN 0.757 nan 8.240 nan 0.000 0.509 571 H N 1.023 120.073 119.070 -0.033 0.000 2.395 571 H HA 0.139 4.695 4.556 0.000 0.000 0.299 571 H C 1.814 177.148 175.328 0.009 0.000 1.070 571 H CA 1.241 57.279 56.048 -0.016 0.000 1.356 571 H CB -0.411 29.355 29.762 0.008 0.000 1.401 571 H HN 0.457 nan 8.280 nan 0.000 0.524 572 E N 0.612 120.676 120.200 -0.226 0.000 2.047 572 E HA -0.089 4.261 4.350 0.000 0.000 0.191 572 E C 2.324 178.930 176.600 0.009 0.000 0.987 572 E CA 0.867 57.244 56.400 -0.039 0.000 0.799 572 E CB 0.058 29.746 29.700 -0.020 0.000 0.752 572 E HN 0.174 nan 8.360 nan 0.000 0.449 573 L N 0.400 121.608 121.223 -0.026 0.000 2.093 573 L HA -0.104 4.236 4.340 0.000 0.000 0.208 573 L C 1.739 178.596 176.870 -0.022 0.000 1.085 573 L CA 1.605 56.443 54.840 -0.003 0.000 0.755 573 L CB 0.040 42.052 42.059 -0.078 0.000 0.904 573 L HN 0.093 nan 8.230 nan 0.000 0.435 574 L N -0.897 120.283 121.223 -0.072 0.000 2.640 574 L HA 0.373 4.713 4.340 0.000 0.000 0.230 574 L C 0.974 177.788 176.870 -0.093 0.000 1.123 574 L CA 0.280 55.044 54.840 -0.126 0.000 0.900 574 L CB -0.450 41.439 42.059 -0.284 0.000 1.146 574 L HN 0.355 nan 8.230 nan 0.000 0.484 575 G N 1.258 110.040 108.800 -0.029 0.000 2.385 575 G HA2 -0.217 3.743 3.960 0.000 0.000 0.294 575 G HA3 -0.217 3.743 3.960 0.000 0.000 0.294 575 G C -0.066 174.832 174.900 -0.002 0.000 1.070 575 G CA 0.292 45.392 45.100 -0.000 0.000 1.172 575 G HN 0.212 nan 8.290 nan 0.000 0.516 576 T N 1.291 115.861 114.554 0.027 0.000 2.900 576 T HA 0.581 4.931 4.350 0.000 0.000 0.295 576 T C 0.424 175.160 174.700 0.059 0.000 1.044 576 T CA -0.382 61.733 62.100 0.026 0.000 0.995 576 T CB 1.186 70.055 68.868 0.001 0.000 1.072 576 T HN 0.695 nan 8.240 nan 0.000 0.473 577 N N 1.720 120.430 118.700 0.018 0.000 2.467 577 N HA 0.123 4.863 4.740 0.000 0.000 0.262 577 N C 0.134 175.598 175.510 -0.076 0.000 1.234 577 N CA -0.407 52.637 53.050 -0.011 0.000 0.952 577 N CB 0.460 38.938 38.487 -0.015 0.000 1.158 577 N HN 0.432 nan 8.380 nan 0.000 0.463 578 N N -0.296 118.303 118.700 -0.168 0.000 2.268 578 N HA 0.077 4.817 4.740 0.000 0.000 0.204 578 N C -0.885 174.540 175.510 -0.142 0.000 1.124 578 N CA -0.278 52.606 53.050 -0.277 0.000 0.838 578 N CB 0.048 38.195 38.487 -0.568 0.000 0.994 578 N HN 0.357 nan 8.380 nan 0.000 0.489 579 V N 1.981 121.844 119.914 -0.085 0.000 2.572 579 V HA 0.054 4.174 4.120 0.000 0.000 0.291 579 V C 0.267 176.334 176.094 -0.044 0.000 1.039 579 V CA -0.529 61.739 62.300 -0.055 0.000 1.055 579 V CB 0.415 32.215 31.823 -0.037 0.000 0.969 579 V HN 0.444 nan 8.190 nan 0.000 0.482 580 N N 2.890 121.567 118.700 -0.038 0.000 2.714 580 N HA -0.146 4.594 4.740 0.000 0.000 0.253 580 N C 0.375 175.868 175.510 -0.028 0.000 1.024 580 N CA 1.087 54.118 53.050 -0.032 0.000 0.726 580 N CB -0.768 37.699 38.487 -0.032 0.000 0.908 580 N HN 0.980 nan 8.380 nan 0.000 0.542 581 G N -0.376 108.407 108.800 -0.028 0.000 2.510 581 G HA2 0.419 4.379 3.960 0.000 0.000 0.280 581 G HA3 0.419 4.379 3.960 0.000 0.000 0.280 581 G C 1.384 176.288 174.900 0.008 0.000 1.386 581 G CA -0.198 44.895 45.100 -0.012 0.000 1.047 581 G HN 0.215 nan 8.290 nan 0.000 0.527 582 L N 0.372 121.615 121.223 0.035 0.000 2.021 582 L HA -0.160 4.180 4.340 0.000 0.000 0.215 582 L C 3.035 179.936 176.870 0.052 0.000 1.074 582 L CA 2.906 57.784 54.840 0.064 0.000 0.760 582 L CB -0.732 41.389 42.059 0.104 0.000 0.889 582 L HN 0.579 nan 8.230 nan 0.000 0.433 583 S N -0.873 114.848 115.700 0.035 0.000 2.369 583 S HA -0.293 4.177 4.470 0.000 0.000 0.225 583 S C 1.900 176.508 174.600 0.014 0.000 1.043 583 S CA 1.872 60.085 58.200 0.022 0.000 1.074 583 S CB -0.411 62.797 63.200 0.013 0.000 0.962 583 S HN 0.633 nan 8.310 nan 0.000 0.433 584 E N 0.973 121.174 120.200 0.003 0.000 2.051 584 E HA -0.022 4.328 4.350 0.000 0.000 0.192 584 E C 2.007 178.602 176.600 -0.008 0.000 0.991 584 E CA 1.492 57.888 56.400 -0.007 0.000 0.799 584 E CB -0.466 29.224 29.700 -0.016 0.000 0.748 584 E HN 0.653 nan 8.360 nan 0.000 0.449 585 I N 0.405 120.971 120.570 -0.008 0.000 2.151 585 I HA -0.313 3.857 4.170 0.000 0.000 0.243 585 I C 2.204 178.321 176.117 -0.001 0.000 1.080 585 I CA 1.135 62.424 61.300 -0.018 0.000 1.339 585 I CB -0.299 37.688 38.000 -0.023 0.000 1.039 585 I HN 0.094 nan 8.210 nan 0.000 0.409 586 L N 0.026 121.267 121.223 0.030 0.000 2.046 586 L HA -0.214 4.127 4.340 0.000 0.000 0.208 586 L C 2.480 179.366 176.870 0.026 0.000 1.077 586 L CA 1.437 56.305 54.840 0.048 0.000 0.747 586 L CB -0.412 41.691 42.059 0.073 0.000 0.896 586 L HN 0.232 nan 8.230 nan 0.000 0.432 587 I N -0.498 120.080 120.570 0.014 0.000 2.567 587 I HA -0.179 3.991 4.170 0.000 0.000 0.257 587 I C 1.682 177.799 176.117 -0.000 0.000 1.184 587 I CA 1.160 62.464 61.300 0.006 0.000 1.451 587 I CB -0.282 37.720 38.000 0.002 0.000 1.089 587 I HN 0.516 nan 8.210 nan 0.000 0.441 588 G N -0.219 108.577 108.800 -0.006 0.000 2.179 588 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 588 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 588 G C 0.745 175.631 174.900 -0.022 0.000 0.990 588 G CA -0.016 45.075 45.100 -0.015 0.000 0.646 588 G HN 0.399 nan 8.290 nan 0.000 0.517 589 Q N 0.322 120.110 119.800 -0.020 0.000 2.373 589 Q HA 0.392 4.732 4.340 0.000 0.000 0.206 589 Q C 1.098 177.079 176.000 -0.032 0.000 0.942 589 Q CA 0.582 56.371 55.803 -0.023 0.000 0.953 589 Q CB 0.403 29.131 28.738 -0.017 0.000 1.022 589 Q HN 0.680 nan 8.270 nan 0.000 0.502 590 G N -0.003 108.772 108.800 -0.042 0.000 2.696 590 G HA2 0.245 4.205 3.960 0.000 0.000 0.295 590 G HA3 0.245 4.205 3.960 0.000 0.000 0.295 590 G C -2.061 172.788 174.900 -0.085 0.000 1.398 590 G CA -0.649 44.417 45.100 -0.058 0.000 0.920 590 G HN -0.042 nan 8.290 nan 0.000 0.492 591 D N 0.803 121.139 120.400 -0.107 0.000 2.264 591 D HA 0.303 4.943 4.640 0.000 0.000 0.250 591 D C 1.581 177.732 176.300 -0.248 0.000 1.113 591 D CA -0.567 53.340 54.000 -0.155 0.000 0.871 591 D CB 1.159 41.877 40.800 -0.136 0.000 1.167 591 D HN 0.175 nan 8.370 nan 0.000 0.447 592 I N 1.999 122.366 120.570 -0.338 0.000 2.208 592 I HA -0.292 3.878 4.170 0.000 0.000 0.245 592 I C 1.936 177.394 176.117 -1.100 0.000 1.097 592 I CA 1.231 62.185 61.300 -0.575 0.000 1.363 592 I CB -0.277 37.431 38.000 -0.485 0.000 1.051 592 I HN 0.520 nan 8.210 nan 0.000 0.413 593 T N -0.727 113.294 114.554 -0.889 0.000 2.788 593 T HA -0.132 4.218 4.350 0.000 0.000 0.268 593 T C 1.807 176.298 174.700 -0.349 0.000 1.044 593 T CA 1.876 63.530 62.100 -0.744 0.000 1.139 593 T CB -0.547 68.157 68.868 -0.274 0.000 0.867 593 T HN 0.378 nan 8.240 nan 0.000 0.454 594 T N 1.992 116.394 114.554 -0.254 0.000 2.809 594 T HA 0.206 4.556 4.350 0.000 0.000 0.260 594 T C 2.529 177.187 174.700 -0.071 0.000 1.039 594 T CA 0.782 62.821 62.100 -0.102 0.000 1.141 594 T CB -0.837 67.981 68.868 -0.084 0.000 0.869 594 T HN 0.415 nan 8.240 nan 0.000 0.437 595 A N 2.344 125.080 122.820 -0.141 0.000 1.971 595 A HA -0.158 4.162 4.320 0.000 0.000 0.231 595 A C 1.596 179.199 177.584 0.032 0.000 1.546 595 A CA 1.731 53.723 52.037 -0.075 0.000 0.716 595 A CB -1.624 17.295 19.000 -0.135 0.000 0.839 595 A HN 0.804 nan 8.150 nan 0.000 0.513 596 A N -0.189 122.714 122.820 0.140 0.000 2.567 596 A HA 0.396 4.716 4.320 0.000 0.000 0.240 596 A C 0.342 178.002 177.584 0.127 0.000 1.053 596 A CA 0.526 52.694 52.037 0.218 0.000 0.755 596 A CB -0.072 19.193 19.000 0.442 0.000 0.978 596 A HN 0.534 nan 8.150 nan 0.000 0.507 597 K N 3.557 124.004 120.400 0.079 0.000 2.345 597 K HA 0.489 4.809 4.320 0.000 0.000 0.255 597 K C -3.011 173.598 176.600 0.013 0.000 0.934 597 K CA -1.851 54.458 56.287 0.037 0.000 0.801 597 K CB 2.006 34.511 32.500 0.009 0.000 1.137 597 K HN 0.373 nan 8.250 nan 0.000 0.424 598 P HA 0.032 nan 4.420 nan 0.000 0.280 598 P C -0.318 176.941 177.300 -0.068 0.000 1.244 598 P CA -0.330 62.766 63.100 -0.007 0.000 0.784 598 P CB 0.827 32.539 31.700 0.021 0.000 0.913 599 T N -1.946 112.520 114.554 -0.146 0.000 2.884 599 T HA 0.228 4.578 4.350 0.000 0.000 0.277 599 T C 1.347 175.976 174.700 -0.117 0.000 0.976 599 T CA -0.181 61.788 62.100 -0.218 0.000 0.956 599 T CB 0.196 68.741 68.868 -0.538 0.000 1.113 599 T HN 0.298 nan 8.240 nan 0.000 0.554 600 S N -0.638 115.003 115.700 -0.098 0.000 2.547 600 S HA 0.061 4.531 4.470 0.000 0.000 0.235 600 S C 0.419 175.016 174.600 -0.005 0.000 0.980 600 S CA 0.045 58.224 58.200 -0.034 0.000 0.941 600 S CB -0.951 62.238 63.200 -0.017 0.000 0.763 600 S HN 0.586 nan 8.310 nan 0.000 0.532 601 I N 1.971 122.537 120.570 -0.007 0.000 2.377 601 I HA 0.543 4.713 4.170 0.000 0.000 0.293 601 I C 0.487 176.670 176.117 0.110 0.000 0.987 601 I CA -0.594 60.761 61.300 0.091 0.000 1.185 601 I CB 1.389 39.540 38.000 0.252 0.000 1.341 601 I HN 0.154 nan 8.210 nan 0.000 0.455 602 A N 5.453 128.332 122.820 0.098 0.000 2.483 602 A HA 0.257 4.577 4.320 0.000 0.000 0.238 602 A C 0.969 178.631 177.584 0.130 0.000 1.070 602 A CA -0.046 52.046 52.037 0.091 0.000 0.770 602 A CB -0.055 18.983 19.000 0.062 0.000 1.008 602 A HN 0.865 nan 8.150 nan 0.000 0.497 603 K N -1.266 119.208 120.400 0.123 0.000 3.193 603 K HA -0.199 4.121 4.320 0.000 0.000 0.294 603 K C -0.658 176.074 176.600 0.221 0.000 1.185 603 K CA 1.296 57.668 56.287 0.140 0.000 0.866 603 K CB -1.378 31.176 32.500 0.090 0.000 1.227 603 K HN 0.592 nan 8.250 nan 0.000 0.467 604 F N 1.933 121.903 119.950 0.033 0.000 2.500 604 F HA 0.383 4.910 4.527 0.000 0.000 0.349 604 F C -0.643 175.158 175.800 0.001 0.000 1.127 604 F CA -1.761 56.240 58.000 0.001 0.000 0.998 604 F CB 0.870 39.860 39.000 -0.016 0.000 1.237 604 F HN -0.149 nan 8.300 nan 0.000 0.439 605 D N 4.993 125.531 120.400 0.229 0.000 2.272 605 D HA 0.546 5.186 4.640 0.000 0.000 0.247 605 D C -1.220 175.058 176.300 -0.036 0.000 0.990 605 D CA -0.230 53.790 54.000 0.033 0.000 0.931 605 D CB 2.853 43.718 40.800 0.109 0.000 1.195 605 D HN 0.550 nan 8.370 nan 0.000 0.477 606 L N 0.632 121.814 121.223 -0.068 0.000 2.422 606 L HA 0.531 4.872 4.340 0.000 0.000 0.264 606 L C -1.586 175.289 176.870 0.008 0.000 0.984 606 L CA -0.486 54.326 54.840 -0.046 0.000 0.819 606 L CB 1.803 43.788 42.059 -0.125 0.000 1.330 606 L HN 0.334 nan 8.230 nan 0.000 0.410 607 I N 6.946 127.536 120.570 0.034 0.000 2.371 607 I HA 0.382 4.552 4.170 0.000 0.000 0.282 607 I C -2.051 174.098 176.117 0.054 0.000 1.031 607 I CA -1.716 59.616 61.300 0.053 0.000 1.180 607 I CB 1.274 39.322 38.000 0.078 0.000 1.336 607 I HN 0.500 nan 8.210 nan 0.000 0.467 608 P HA 0.129 nan 4.420 nan 0.000 0.275 608 P C 0.333 177.674 177.300 0.069 0.000 1.266 608 P CA -0.409 62.739 63.100 0.080 0.000 0.793 608 P CB 0.649 32.392 31.700 0.070 0.000 1.074 609 R N 0.091 120.652 120.500 0.102 0.000 2.105 609 R HA 0.097 4.437 4.340 0.000 0.000 0.239 609 R C 1.270 177.591 176.300 0.035 0.000 1.135 609 R CA 0.968 57.116 56.100 0.080 0.000 0.967 609 R CB -1.470 28.896 30.300 0.110 0.000 0.861 609 R HN 0.677 nan 8.270 nan 0.000 0.442 610 G N 0.162 108.954 108.800 -0.014 0.000 2.627 610 G HA2 -0.295 3.665 3.960 0.000 0.000 0.214 610 G HA3 -0.295 3.665 3.960 0.000 0.000 0.214 610 G C -1.345 173.533 174.900 -0.036 0.000 1.331 610 G CA -0.154 44.923 45.100 -0.038 0.000 0.891 610 G HN 0.436 nan 8.290 nan 0.000 0.539 611 Q N -0.594 119.189 119.800 -0.029 0.000 2.352 611 Q HA 0.407 4.747 4.340 0.000 0.000 0.260 611 Q C 0.765 176.767 176.000 0.005 0.000 0.976 611 Q CA -0.413 55.381 55.803 -0.016 0.000 0.881 611 Q CB 0.899 29.627 28.738 -0.016 0.000 1.235 611 Q HN 0.712 nan 8.270 nan 0.000 0.419 612 V N 7.698 127.622 119.914 0.016 0.000 2.452 612 V HA 0.018 4.138 4.120 0.000 0.000 0.286 612 V C -1.694 174.409 176.094 0.015 0.000 0.995 612 V CA -0.553 61.762 62.300 0.024 0.000 1.116 612 V CB -0.208 31.634 31.823 0.032 0.000 0.954 612 V HN 0.746 nan 8.190 nan 0.000 0.473 613 P HA 0.351 nan 4.420 nan 0.000 0.278 613 P C -2.065 175.239 177.300 0.007 0.000 1.258 613 P CA -1.877 61.227 63.100 0.008 0.000 0.811 613 P CB 0.742 32.446 31.700 0.007 0.000 1.063 614 P HA -0.022 nan 4.420 nan 0.000 0.231 614 P C -0.023 177.277 177.300 0.001 0.000 1.168 614 P CA 1.015 64.117 63.100 0.003 0.000 0.779 614 P CB 0.114 31.815 31.700 0.002 0.000 0.844 615 N N -0.928 117.772 118.700 -0.001 0.000 2.813 615 N HA 0.193 4.933 4.740 0.000 0.000 0.282 615 N C -2.535 172.969 175.510 -0.010 0.000 1.748 615 N CA -1.941 51.106 53.050 -0.005 0.000 0.860 615 N CB 0.900 39.385 38.487 -0.004 0.000 1.204 615 N HN -0.054 nan 8.380 nan 0.000 0.490 616 P HA -0.116 nan 4.420 nan 0.000 0.215 616 P C 1.570 178.844 177.300 -0.042 0.000 1.157 616 P CA 1.594 64.682 63.100 -0.020 0.000 0.863 616 P CB 0.187 31.881 31.700 -0.010 0.000 0.787 617 S N -0.064 115.613 115.700 -0.038 0.000 2.370 617 S HA -0.210 4.260 4.470 0.000 0.000 0.226 617 S C 1.842 176.414 174.600 -0.047 0.000 1.033 617 S CA 1.391 59.562 58.200 -0.048 0.000 1.011 617 S CB -1.370 61.810 63.200 -0.033 0.000 0.852 617 S HN 0.108 nan 8.310 nan 0.000 0.457 618 E N 1.623 121.806 120.200 -0.029 0.000 2.106 618 E HA 0.096 4.446 4.350 0.000 0.000 0.192 618 E C 2.041 178.630 176.600 -0.018 0.000 0.984 618 E CA 0.857 57.247 56.400 -0.017 0.000 0.806 618 E CB -0.471 29.224 29.700 -0.008 0.000 0.750 618 E HN 0.491 nan 8.360 nan 0.000 0.458 619 L N -0.045 121.163 121.223 -0.025 0.000 2.056 619 L HA -0.120 4.220 4.340 0.000 0.000 0.207 619 L C 2.130 178.975 176.870 -0.042 0.000 1.078 619 L CA 0.829 55.660 54.840 -0.016 0.000 0.749 619 L CB -0.344 41.711 42.059 -0.008 0.000 0.901 619 L HN 0.179 nan 8.230 nan 0.000 0.433 620 L N -1.207 119.932 121.223 -0.139 0.000 2.275 620 L HA -0.186 4.154 4.340 0.000 0.000 0.215 620 L C 2.444 179.211 176.870 -0.172 0.000 1.119 620 L CA 0.731 55.358 54.840 -0.355 0.000 0.790 620 L CB -0.282 41.493 42.059 -0.474 0.000 0.919 620 L HN 0.280 nan 8.230 nan 0.000 0.443 621 M N -0.216 119.353 119.600 -0.052 0.000 2.394 621 M HA -0.047 4.433 4.480 0.000 0.000 0.264 621 M C 1.461 177.802 176.300 0.068 0.000 1.073 621 M CA 0.446 55.759 55.300 0.022 0.000 1.111 621 M CB -0.089 32.517 32.600 0.011 0.000 1.401 621 M HN 0.314 nan 8.290 nan 0.000 0.448 622 S N 0.195 115.934 115.700 0.065 0.000 2.584 622 S HA -0.027 4.443 4.470 0.000 0.000 0.270 622 S C 1.014 175.684 174.600 0.116 0.000 1.346 622 S CA 0.076 58.324 58.200 0.081 0.000 1.018 622 S CB 0.602 63.841 63.200 0.066 0.000 0.899 622 S HN 0.592 nan 8.310 nan 0.000 0.542 623 E N 1.268 121.520 120.200 0.087 0.000 2.274 623 E HA -0.111 4.239 4.350 0.000 0.000 0.194 623 E C 1.962 178.596 176.600 0.056 0.000 0.996 623 E CA 0.464 56.913 56.400 0.081 0.000 0.840 623 E CB -0.206 29.532 29.700 0.063 0.000 0.772 623 E HN 0.734 nan 8.360 nan 0.000 0.491 624 R N 0.027 120.561 120.500 0.056 0.000 2.120 624 R HA -0.129 4.212 4.340 0.000 0.000 0.234 624 R C 1.794 178.113 176.300 0.032 0.000 1.123 624 R CA 1.361 57.481 56.100 0.033 0.000 0.975 624 R CB -0.404 29.916 30.300 0.034 0.000 0.866 624 R HN 0.316 nan 8.270 nan 0.000 0.446 625 F N 0.395 120.303 119.950 -0.070 0.000 2.113 625 F HA -0.028 4.499 4.527 0.000 0.000 0.297 625 F C 2.054 177.720 175.800 -0.224 0.000 1.103 625 F CA 1.476 59.401 58.000 -0.126 0.000 1.248 625 F CB -0.596 38.323 39.000 -0.134 0.000 0.999 625 F HN 0.090 nan 8.300 nan 0.000 0.475 626 A N -0.054 122.607 122.820 -0.265 0.000 1.933 626 A HA -0.208 4.112 4.320 0.000 0.000 0.218 626 A C 2.107 179.581 177.584 -0.183 0.000 1.175 626 A CA 1.904 53.742 52.037 -0.332 0.000 0.628 626 A CB -0.881 18.110 19.000 -0.014 0.000 0.814 626 A HN 0.568 nan 8.150 nan 0.000 0.444 627 E N -0.832 119.307 120.200 -0.103 0.000 2.051 627 E HA -0.194 4.156 4.350 0.000 0.000 0.192 627 E C 1.975 178.555 176.600 -0.033 0.000 0.991 627 E CA 1.295 57.670 56.400 -0.041 0.000 0.799 627 E CB -0.266 29.418 29.700 -0.026 0.000 0.748 627 E HN 0.541 nan 8.360 nan 0.000 0.449 628 L N 0.675 121.829 121.223 -0.115 0.000 2.017 628 L HA -0.163 4.177 4.340 0.000 0.000 0.208 628 L C 2.215 179.074 176.870 -0.018 0.000 1.073 628 L CA 1.454 56.257 54.840 -0.061 0.000 0.745 628 L CB -0.400 41.567 42.059 -0.152 0.000 0.894 628 L HN -0.050 nan 8.230 nan 0.000 0.432 629 V N 0.473 120.217 119.914 -0.284 0.000 2.343 629 V HA -0.312 3.808 4.120 0.000 0.000 0.247 629 V C 2.458 178.516 176.094 -0.060 0.000 1.051 629 V CA 1.998 64.160 62.300 -0.231 0.000 1.036 629 V CB -1.147 30.435 31.823 -0.402 0.000 0.654 629 V HN 0.680 nan 8.190 nan 0.000 0.451 630 N N -0.677 118.005 118.700 -0.030 0.000 2.120 630 N HA -0.262 4.478 4.740 0.000 0.000 0.188 630 N C 1.610 177.158 175.510 0.064 0.000 1.024 630 N CA 2.062 55.125 53.050 0.022 0.000 0.852 630 N CB -0.398 38.109 38.487 0.033 0.000 1.003 630 N HN 0.611 nan 8.380 nan 0.000 0.424 631 W N 1.224 122.494 121.300 -0.049 0.000 2.354 631 W HA -0.044 4.616 4.660 0.000 0.000 0.315 631 W C 2.339 178.869 176.519 0.019 0.000 1.206 631 W CA 2.499 59.832 57.345 -0.020 0.000 1.290 631 W CB -0.942 28.505 29.460 -0.022 0.000 1.152 631 W HN 0.161 nan 8.180 nan 0.000 0.489 632 A N 0.019 122.818 122.820 -0.036 0.000 1.892 632 A HA -0.329 3.991 4.320 0.000 0.000 0.218 632 A C 2.160 179.650 177.584 -0.157 0.000 1.188 632 A CA 2.860 54.787 52.037 -0.183 0.000 0.631 632 A CB -1.717 17.311 19.000 0.046 0.000 0.822 632 A HN 0.410 nan 8.150 nan 0.000 0.447 633 S N -0.585 115.055 115.700 -0.100 0.000 2.359 633 S HA -0.215 4.255 4.470 0.000 0.000 0.224 633 S C 2.043 176.571 174.600 -0.120 0.000 1.035 633 S CA 1.936 60.090 58.200 -0.077 0.000 1.018 633 S CB -0.322 62.849 63.200 -0.048 0.000 0.876 633 S HN 0.629 nan 8.310 nan 0.000 0.448 634 K N 0.718 121.014 120.400 -0.173 0.000 2.057 634 K HA 0.068 4.389 4.320 0.000 0.000 0.206 634 K C 1.918 178.343 176.600 -0.292 0.000 1.050 634 K CA 1.285 57.458 56.287 -0.190 0.000 0.935 634 K CB -0.226 32.186 32.500 -0.147 0.000 0.715 634 K HN 0.432 nan 8.250 nan 0.000 0.439 635 N N -0.414 117.977 118.700 -0.514 0.000 2.463 635 N HA -0.018 4.722 4.740 0.000 0.000 0.181 635 N C -0.250 174.808 175.510 -0.754 0.000 1.078 635 N CA 0.652 53.285 53.050 -0.694 0.000 0.902 635 N CB 0.367 38.170 38.487 -1.140 0.000 0.970 635 N HN 0.079 nan 8.380 nan 0.000 0.451 636 Y N 0.152 120.269 120.300 -0.305 0.000 2.562 636 Y HA 0.222 4.772 4.550 0.000 0.000 0.343 636 Y C 1.128 176.950 175.900 -0.130 0.000 1.025 636 Y CA -0.991 56.995 58.100 -0.191 0.000 1.082 636 Y CB 1.327 39.682 38.460 -0.175 0.000 1.264 636 Y HN -0.214 nan 8.280 nan 0.000 0.478 637 D N 0.765 121.220 120.400 0.093 0.000 2.149 637 D HA -0.004 4.636 4.640 0.000 0.000 0.201 637 D C -0.374 175.944 176.300 0.029 0.000 0.972 637 D CA 1.625 55.647 54.000 0.036 0.000 0.835 637 D CB 0.507 41.330 40.800 0.037 0.000 0.966 637 D HN 0.256 nan 8.370 nan 0.000 0.476 638 L N -0.145 121.104 121.223 0.044 0.000 2.505 638 L HA 0.252 4.592 4.340 0.000 0.000 0.259 638 L C -1.458 175.386 176.870 -0.042 0.000 0.952 638 L CA -0.573 54.261 54.840 -0.009 0.000 0.840 638 L CB 2.904 44.944 42.059 -0.031 0.000 1.358 638 L HN -0.368 nan 8.230 nan 0.000 0.409 639 V N 4.291 124.172 119.914 -0.056 0.000 2.444 639 V HA 0.525 4.645 4.120 0.000 0.000 0.294 639 V C -0.694 175.363 176.094 -0.062 0.000 1.022 639 V CA -0.526 61.727 62.300 -0.078 0.000 0.850 639 V CB 1.633 33.421 31.823 -0.059 0.000 0.992 639 V HN 0.420 nan 8.190 nan 0.000 0.426 640 L N 5.984 127.169 121.223 -0.064 0.000 2.313 640 L HA 0.610 4.950 4.340 0.000 0.000 0.283 640 L C -0.416 176.452 176.870 -0.002 0.000 1.013 640 L CA 0.041 54.856 54.840 -0.042 0.000 0.816 640 L CB 1.678 43.698 42.059 -0.065 0.000 1.236 640 L HN 0.505 nan 8.230 nan 0.000 0.419 641 I N 2.371 122.954 120.570 0.021 0.000 2.382 641 I HA 0.250 4.420 4.170 0.000 0.000 0.285 641 I C -0.639 175.514 176.117 0.060 0.000 1.007 641 I CA -0.647 60.692 61.300 0.064 0.000 1.142 641 I CB 1.587 39.658 38.000 0.118 0.000 1.289 641 I HN 0.482 nan 8.210 nan 0.000 0.453 642 D N 5.482 125.917 120.400 0.060 0.000 2.277 642 D HA 0.346 4.986 4.640 0.000 0.000 0.249 642 D C -0.140 176.202 176.300 0.071 0.000 1.134 642 D CA 0.125 54.157 54.000 0.053 0.000 0.863 642 D CB 1.057 41.877 40.800 0.034 0.000 1.143 642 D HN 0.619 nan 8.370 nan 0.000 0.458 643 T N 0.922 115.521 114.554 0.075 0.000 2.916 643 T HA 0.758 5.108 4.350 0.000 0.000 0.292 643 T C -2.702 172.048 174.700 0.083 0.000 1.064 643 T CA -2.051 60.098 62.100 0.083 0.000 1.011 643 T CB 1.679 70.607 68.868 0.101 0.000 1.152 643 T HN 0.090 nan 8.240 nan 0.000 0.510 644 P HA 0.369 nan 4.420 nan 0.000 0.276 644 P C -2.627 174.720 177.300 0.079 0.000 1.252 644 P CA -1.749 61.394 63.100 0.071 0.000 0.802 644 P CB -0.676 31.056 31.700 0.053 0.000 1.035 645 P HA 0.031 nan 4.420 nan 0.000 0.268 645 P C 0.825 178.152 177.300 0.045 0.000 1.204 645 P CA -0.022 63.121 63.100 0.071 0.000 0.768 645 P CB 0.559 32.293 31.700 0.056 0.000 0.842 646 I N 3.591 124.189 120.570 0.047 0.000 2.286 646 I HA -0.224 3.946 4.170 0.000 0.000 0.248 646 I C 1.805 177.866 176.117 -0.094 0.000 1.115 646 I CA 1.558 62.816 61.300 -0.071 0.000 1.392 646 I CB -0.595 37.266 38.000 -0.233 0.000 1.065 646 I HN 0.204 nan 8.210 nan 0.000 0.418 647 L N -0.055 121.142 121.223 -0.044 0.000 2.465 647 L HA 0.083 4.423 4.340 0.000 0.000 0.224 647 L C 2.200 179.053 176.870 -0.027 0.000 1.145 647 L CA 1.449 56.265 54.840 -0.039 0.000 0.834 647 L CB -1.134 40.915 42.059 -0.017 0.000 0.944 647 L HN 0.321 nan 8.230 nan 0.000 0.451 648 A N -1.252 121.559 122.820 -0.016 0.000 1.909 648 A HA 0.373 4.693 4.320 0.000 0.000 0.209 648 A C 0.664 178.239 177.584 -0.016 0.000 1.247 648 A CA 0.922 52.954 52.037 -0.009 0.000 0.660 648 A CB 0.110 19.114 19.000 0.007 0.000 0.910 648 A HN 0.075 nan 8.150 nan 0.000 0.465 649 V N -4.147 115.756 119.914 -0.018 0.000 3.007 649 V HA 0.606 4.726 4.120 0.000 0.000 0.311 649 V C 0.735 176.806 176.094 -0.039 0.000 1.120 649 V CA 0.278 62.564 62.300 -0.023 0.000 0.980 649 V CB 1.017 32.835 31.823 -0.008 0.000 1.033 649 V HN 0.229 nan 8.190 nan 0.000 0.429 650 T N 0.533 115.060 114.554 -0.045 0.000 3.007 650 T HA -0.112 4.238 4.350 0.000 0.000 0.270 650 T C 1.158 175.835 174.700 -0.039 0.000 1.107 650 T CA 2.213 64.278 62.100 -0.058 0.000 1.118 650 T CB -0.574 68.264 68.868 -0.050 0.000 0.889 650 T HN 0.968 nan 8.240 nan 0.000 0.506 651 D N 1.661 122.046 120.400 -0.024 0.000 2.204 651 D HA -0.201 4.439 4.640 0.000 0.000 0.189 651 D C 2.269 178.576 176.300 0.012 0.000 1.006 651 D CA 1.801 55.788 54.000 -0.022 0.000 0.855 651 D CB -0.796 39.994 40.800 -0.015 0.000 0.946 651 D HN 0.559 nan 8.370 nan 0.000 0.448 652 A N 0.392 123.253 122.820 0.069 0.000 1.978 652 A HA -0.017 4.303 4.320 0.000 0.000 0.220 652 A C 2.243 179.998 177.584 0.286 0.000 1.170 652 A CA 2.263 54.413 52.037 0.187 0.000 0.636 652 A CB -0.728 18.450 19.000 0.298 0.000 0.810 652 A HN 0.276 nan 8.150 nan 0.000 0.448 653 A N -0.568 122.358 122.820 0.177 0.000 2.066 653 A HA 0.097 4.417 4.320 0.000 0.000 0.218 653 A C 1.982 179.629 177.584 0.105 0.000 1.157 653 A CA 1.217 53.349 52.037 0.157 0.000 0.670 653 A CB -0.468 18.498 19.000 -0.057 0.000 0.804 653 A HN 0.505 nan 8.150 nan 0.000 0.453 654 I N -0.880 119.724 120.570 0.057 0.000 2.277 654 I HA -0.128 4.042 4.170 0.000 0.000 0.243 654 I C 2.244 178.419 176.117 0.097 0.000 1.094 654 I CA 0.733 62.054 61.300 0.035 0.000 1.393 654 I CB -0.265 37.716 38.000 -0.032 0.000 1.078 654 I HN 0.106 nan 8.210 nan 0.000 0.417 655 V N 1.236 121.206 119.914 0.093 0.000 2.343 655 V HA -0.213 3.907 4.120 0.000 0.000 0.247 655 V C 2.666 178.937 176.094 0.295 0.000 1.051 655 V CA 2.100 64.542 62.300 0.237 0.000 1.036 655 V CB -1.653 30.261 31.823 0.153 0.000 0.654 655 V HN 0.585 nan 8.190 nan 0.000 0.451 656 G N 0.304 109.209 108.800 0.176 0.000 2.503 656 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 656 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 656 G C 1.695 176.612 174.900 0.027 0.000 1.131 656 G CA 1.129 46.287 45.100 0.097 0.000 0.756 656 G HN 0.486 nan 8.290 nan 0.000 0.572 657 R N -0.679 119.787 120.500 -0.056 0.000 2.127 657 R HA -0.089 4.251 4.340 0.000 0.000 0.238 657 R C 2.056 178.156 176.300 -0.333 0.000 1.134 657 R CA 1.578 57.529 56.100 -0.249 0.000 0.975 657 R CB -0.336 29.715 30.300 -0.414 0.000 0.865 657 R HN 0.593 nan 8.270 nan 0.000 0.447 658 H N -1.114 118.027 119.070 0.118 0.000 2.575 658 H HA 0.117 4.673 4.556 0.000 0.000 0.267 658 H C 0.464 175.820 175.328 0.047 0.000 0.966 658 H CA 0.001 56.104 56.048 0.092 0.000 1.165 658 H CB 0.425 30.271 29.762 0.139 0.000 1.433 658 H HN 0.011 nan 8.280 nan 0.000 0.544 659 V N -0.838 119.143 119.914 0.113 0.000 2.863 659 V HA 0.584 4.704 4.120 0.000 0.000 0.307 659 V C 1.206 177.297 176.094 -0.004 0.000 1.061 659 V CA -0.024 62.306 62.300 0.050 0.000 1.024 659 V CB 1.629 33.475 31.823 0.039 0.000 1.049 659 V HN 0.228 nan 8.190 nan 0.000 0.471 660 G N 1.891 110.675 108.800 -0.026 0.000 2.719 660 G HA2 0.335 4.295 3.960 0.000 0.000 0.211 660 G HA3 0.335 4.295 3.960 0.000 0.000 0.211 660 G C 0.493 175.348 174.900 -0.075 0.000 1.140 660 G CA 0.672 45.743 45.100 -0.049 0.000 0.790 660 G HN 0.830 nan 8.290 nan 0.000 0.529 661 T N 0.517 115.018 114.554 -0.088 0.000 2.971 661 T HA 0.546 4.896 4.350 0.000 0.000 0.304 661 T C -1.064 173.553 174.700 -0.138 0.000 1.038 661 T CA -0.334 61.691 62.100 -0.124 0.000 1.007 661 T CB 2.194 70.980 68.868 -0.137 0.000 1.055 661 T HN -0.061 nan 8.240 nan 0.000 0.451 662 T N 3.447 117.894 114.554 -0.178 0.000 2.824 662 T HA 0.700 5.050 4.350 0.000 0.000 0.282 662 T C -1.024 173.540 174.700 -0.228 0.000 0.993 662 T CA -0.635 61.333 62.100 -0.221 0.000 0.967 662 T CB 1.226 69.899 68.868 -0.326 0.000 0.960 662 T HN 0.208 nan 8.240 nan 0.000 0.441 663 L N 2.647 123.755 121.223 -0.192 0.000 2.381 663 L HA 0.665 5.005 4.340 0.000 0.000 0.268 663 L C -0.599 176.214 176.870 -0.095 0.000 0.997 663 L CA -0.657 54.092 54.840 -0.151 0.000 0.818 663 L CB 2.100 44.076 42.059 -0.138 0.000 1.310 663 L HN 0.670 nan 8.230 nan 0.000 0.416 664 M N 3.006 122.581 119.600 -0.043 0.000 2.243 664 M HA 0.596 5.076 4.480 0.000 0.000 0.324 664 M C -1.341 174.992 176.300 0.055 0.000 1.031 664 M CA -0.694 54.617 55.300 0.018 0.000 0.949 664 M CB 1.623 34.252 32.600 0.048 0.000 1.615 664 M HN 0.279 nan 8.290 nan 0.000 0.430 665 V N 3.861 123.818 119.914 0.072 0.000 2.567 665 V HA 0.817 4.937 4.120 0.000 0.000 0.289 665 V C -0.068 176.076 176.094 0.084 0.000 1.049 665 V CA -0.533 61.817 62.300 0.084 0.000 0.969 665 V CB 1.235 33.115 31.823 0.094 0.000 0.995 665 V HN 0.912 nan 8.190 nan 0.000 0.471 666 A N 4.726 127.595 122.820 0.082 0.000 2.422 666 A HA 0.685 5.005 4.320 0.000 0.000 0.302 666 A C -0.396 177.232 177.584 0.074 0.000 1.041 666 A CA -0.810 51.269 52.037 0.071 0.000 0.708 666 A CB 1.270 20.308 19.000 0.064 0.000 1.257 666 A HN 0.741 nan 8.150 nan 0.000 0.414 667 R N 1.762 122.298 120.500 0.060 0.000 2.267 667 R HA 0.201 4.541 4.340 0.000 0.000 0.319 667 R C -0.990 175.347 176.300 0.063 0.000 1.067 667 R CA -0.324 55.817 56.100 0.068 0.000 0.936 667 R CB 0.322 30.652 30.300 0.050 0.000 1.006 667 R HN 0.786 nan 8.270 nan 0.000 0.452 668 Y N 3.891 124.171 120.300 -0.032 0.000 2.632 668 Y HA 0.025 4.575 4.550 0.000 0.000 0.329 668 Y C 0.768 176.632 175.900 -0.061 0.000 1.174 668 Y CA 1.203 59.247 58.100 -0.094 0.000 1.469 668 Y CB 0.462 38.801 38.460 -0.202 0.000 1.242 668 Y HN 0.909 nan 8.280 nan 0.000 0.540 669 A N 3.101 125.495 122.820 -0.710 0.000 3.172 669 A HA -0.237 4.083 4.320 0.000 0.000 0.263 669 A C 0.686 178.169 177.584 -0.168 0.000 1.215 669 A CA 1.451 53.191 52.037 -0.496 0.000 1.065 669 A CB -2.229 16.495 19.000 -0.461 0.000 1.148 669 A HN 0.784 nan 8.150 nan 0.000 0.904 670 V N -1.210 118.642 119.914 -0.104 0.000 3.134 670 V HA 0.122 4.242 4.120 0.000 0.000 0.222 670 V C 0.952 177.024 176.094 -0.036 0.000 1.247 670 V CA 0.889 63.163 62.300 -0.042 0.000 1.281 670 V CB -0.309 31.511 31.823 -0.005 0.000 1.169 670 V HN 0.553 nan 8.190 nan 0.000 0.512 671 N N 1.655 120.341 118.700 -0.023 0.000 2.513 671 N HA 0.338 5.078 4.740 0.000 0.000 0.268 671 N C 0.013 175.506 175.510 -0.029 0.000 1.180 671 N CA 0.238 53.280 53.050 -0.013 0.000 0.948 671 N CB 0.866 39.358 38.487 0.009 0.000 1.083 671 N HN 0.597 nan 8.380 nan 0.000 0.455 672 T N -0.614 113.922 114.554 -0.028 0.000 2.874 672 T HA 0.165 4.515 4.350 0.000 0.000 0.281 672 T C 1.096 175.771 174.700 -0.043 0.000 0.994 672 T CA -0.823 61.253 62.100 -0.041 0.000 1.015 672 T CB 0.862 69.708 68.868 -0.037 0.000 1.028 672 T HN 0.341 nan 8.240 nan 0.000 0.523 673 L N 0.973 122.155 121.223 -0.069 0.000 2.083 673 L HA 0.099 4.439 4.340 0.000 0.000 0.209 673 L C 2.609 179.437 176.870 -0.071 0.000 1.083 673 L CA 1.823 56.605 54.840 -0.097 0.000 0.752 673 L CB -0.873 41.066 42.059 -0.199 0.000 0.899 673 L HN 0.880 nan 8.230 nan 0.000 0.433 674 K N -0.484 119.883 120.400 -0.056 0.000 2.026 674 K HA -0.218 4.102 4.320 0.000 0.000 0.208 674 K C 2.040 178.631 176.600 -0.016 0.000 1.048 674 K CA 1.878 58.146 56.287 -0.032 0.000 0.929 674 K CB -0.114 32.371 32.500 -0.025 0.000 0.713 674 K HN 0.470 nan 8.250 nan 0.000 0.439 675 E N -0.126 120.065 120.200 -0.014 0.000 2.058 675 E HA -0.206 4.144 4.350 0.000 0.000 0.194 675 E C 1.958 178.565 176.600 0.011 0.000 0.997 675 E CA 1.625 58.023 56.400 -0.003 0.000 0.801 675 E CB 0.008 29.707 29.700 -0.002 0.000 0.746 675 E HN 0.092 nan 8.360 nan 0.000 0.450 676 V N 1.450 121.372 119.914 0.013 0.000 2.287 676 V HA -0.274 3.846 4.120 0.000 0.000 0.248 676 V C 2.083 178.203 176.094 0.045 0.000 1.053 676 V CA 1.950 64.272 62.300 0.036 0.000 1.027 676 V CB -0.482 31.358 31.823 0.029 0.000 0.646 676 V HN 0.267 nan 8.190 nan 0.000 0.447 677 E N -0.152 120.062 120.200 0.024 0.000 2.077 677 E HA -0.187 4.163 4.350 0.000 0.000 0.193 677 E C 2.297 178.917 176.600 0.033 0.000 0.989 677 E CA 1.806 58.226 56.400 0.033 0.000 0.800 677 E CB -0.319 29.393 29.700 0.021 0.000 0.746 677 E HN 0.603 nan 8.360 nan 0.000 0.452 678 T N 0.852 115.415 114.554 0.015 0.000 2.708 678 T HA -0.142 4.208 4.350 0.000 0.000 0.266 678 T C 2.177 176.873 174.700 -0.007 0.000 1.037 678 T CA 1.429 63.529 62.100 0.000 0.000 1.146 678 T CB -0.217 68.645 68.868 -0.010 0.000 0.865 678 T HN 0.059 nan 8.240 nan 0.000 0.435 679 S N 1.537 117.244 115.700 0.012 0.000 2.351 679 S HA -0.069 4.401 4.470 0.000 0.000 0.220 679 S C 1.980 176.633 174.600 0.088 0.000 1.035 679 S CA 0.873 59.083 58.200 0.017 0.000 1.031 679 S CB -0.560 62.698 63.200 0.096 0.000 0.928 679 S HN 0.161 nan 8.310 nan 0.000 0.433 680 L N 1.893 123.213 121.223 0.162 0.000 2.127 680 L HA -0.056 4.284 4.340 0.000 0.000 0.211 680 L C 2.456 179.414 176.870 0.146 0.000 1.089 680 L CA 1.398 56.362 54.840 0.208 0.000 0.757 680 L CB -1.749 40.390 42.059 0.134 0.000 0.899 680 L HN 0.231 nan 8.230 nan 0.000 0.434 681 S N -0.832 114.909 115.700 0.067 0.000 2.345 681 S HA -0.154 4.316 4.470 0.000 0.000 0.220 681 S C 2.029 176.631 174.600 0.003 0.000 1.031 681 S CA 0.916 59.137 58.200 0.034 0.000 0.996 681 S CB -0.188 63.019 63.200 0.012 0.000 0.882 681 S HN 0.382 nan 8.310 nan 0.000 0.445 682 R N -0.085 120.371 120.500 -0.073 0.000 2.139 682 R HA -0.075 4.265 4.340 0.000 0.000 0.243 682 R C 1.933 178.121 176.300 -0.187 0.000 1.145 682 R CA 1.500 57.495 56.100 -0.174 0.000 0.976 682 R CB -0.419 29.707 30.300 -0.290 0.000 0.866 682 R HN 0.423 nan 8.270 nan 0.000 0.449 683 F N 0.544 120.497 119.950 0.004 0.000 2.234 683 F HA -0.098 4.429 4.527 0.000 0.000 0.296 683 F C 2.380 178.180 175.800 0.001 0.000 1.089 683 F CA 0.495 58.496 58.000 0.002 0.000 1.343 683 F CB 0.136 39.139 39.000 0.004 0.000 1.040 683 F HN -0.087 nan 8.300 nan 0.000 0.498 684 E N 0.093 120.394 120.200 0.169 0.000 2.152 684 E HA -0.210 4.140 4.350 0.000 0.000 0.192 684 E C 1.936 178.573 176.600 0.061 0.000 0.983 684 E CA 0.695 57.155 56.400 0.099 0.000 0.818 684 E CB -0.571 29.174 29.700 0.076 0.000 0.758 684 E HN 0.463 nan 8.360 nan 0.000 0.467 685 Q N 0.313 120.138 119.800 0.041 0.000 2.291 685 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 685 Q C 0.904 176.914 176.000 0.017 0.000 0.970 685 Q CA 0.764 56.577 55.803 0.017 0.000 0.876 685 Q CB 0.184 28.918 28.738 -0.006 0.000 0.935 685 Q HN 0.142 nan 8.270 nan 0.000 0.455 686 N N -0.894 117.827 118.700 0.036 0.000 2.238 686 N HA 0.086 4.826 4.740 0.000 0.000 0.222 686 N C -0.103 175.440 175.510 0.056 0.000 1.133 686 N CA 0.627 53.702 53.050 0.041 0.000 0.854 686 N CB 1.217 39.732 38.487 0.047 0.000 1.041 686 N HN 0.308 nan 8.380 nan 0.000 0.510 687 G N 1.742 110.573 108.800 0.052 0.000 2.341 687 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 687 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 687 G C -0.058 174.868 174.900 0.043 0.000 1.021 687 G CA 0.226 45.350 45.100 0.039 0.000 0.905 687 G HN 0.359 nan 8.290 nan 0.000 0.508 688 I N 1.229 121.849 120.570 0.083 0.000 2.328 688 I HA 0.333 4.503 4.170 0.000 0.000 0.287 688 I C -2.118 174.007 176.117 0.013 0.000 1.012 688 I CA -2.555 58.780 61.300 0.058 0.000 1.195 688 I CB 2.004 40.088 38.000 0.139 0.000 1.350 688 I HN -0.132 nan 8.210 nan 0.000 0.464 689 P HA 0.182 nan 4.420 nan 0.000 0.282 689 P C -0.715 176.521 177.300 -0.106 0.000 1.262 689 P CA -0.294 62.779 63.100 -0.044 0.000 0.773 689 P CB 1.006 32.682 31.700 -0.039 0.000 0.879 690 V N 5.678 125.535 119.914 -0.094 0.000 2.333 690 V HA 0.133 4.253 4.120 0.000 0.000 0.274 690 V C 1.425 177.468 176.094 -0.086 0.000 1.028 690 V CA -0.427 61.788 62.300 -0.141 0.000 0.851 690 V CB 1.213 32.953 31.823 -0.138 0.000 1.000 690 V HN 0.456 nan 8.190 nan 0.000 0.456 691 K N 3.205 123.523 120.400 -0.137 0.000 2.097 691 K HA 0.087 4.407 4.320 0.000 0.000 0.206 691 K C 0.926 177.499 176.600 -0.045 0.000 1.049 691 K CA 1.175 57.379 56.287 -0.140 0.000 0.933 691 K CB 0.008 32.318 32.500 -0.317 0.000 0.717 691 K HN 0.904 nan 8.250 nan 0.000 0.442 692 G N -1.258 107.506 108.800 -0.060 0.000 2.340 692 G HA2 0.363 4.323 3.960 0.000 0.000 0.299 692 G HA3 0.363 4.323 3.960 0.000 0.000 0.299 692 G C -1.728 173.221 174.900 0.083 0.000 1.291 692 G CA -0.717 44.461 45.100 0.131 0.000 0.841 692 G HN -0.135 nan 8.290 nan 0.000 0.500 693 V N 0.217 120.222 119.914 0.151 0.000 2.680 693 V HA 0.636 4.756 4.120 0.000 0.000 0.309 693 V C -0.427 175.748 176.094 0.135 0.000 1.052 693 V CA -0.606 61.762 62.300 0.112 0.000 0.908 693 V CB 1.722 33.605 31.823 0.099 0.000 1.001 693 V HN 0.609 nan 8.190 nan 0.000 0.431 694 I N 4.353 124.988 120.570 0.108 0.000 2.362 694 I HA 0.395 4.565 4.170 0.000 0.000 0.289 694 I C -0.457 175.721 176.117 0.101 0.000 0.994 694 I CA -0.273 61.094 61.300 0.112 0.000 1.158 694 I CB 1.602 39.663 38.000 0.102 0.000 1.315 694 I HN 0.379 nan 8.210 nan 0.000 0.451 695 L N 6.684 127.965 121.223 0.096 0.000 2.282 695 L HA 0.312 4.652 4.340 0.000 0.000 0.287 695 L C -0.058 176.859 176.870 0.079 0.000 1.075 695 L CA -0.161 54.733 54.840 0.090 0.000 0.839 695 L CB 0.269 42.379 42.059 0.085 0.000 1.219 695 L HN 0.586 nan 8.230 nan 0.000 0.434 696 N N 0.819 119.574 118.700 0.091 0.000 2.476 696 N HA 0.232 4.973 4.740 0.000 0.000 0.275 696 N C 0.187 175.734 175.510 0.063 0.000 1.190 696 N CA -0.050 53.050 53.050 0.083 0.000 0.977 696 N CB 1.200 39.747 38.487 0.100 0.000 1.200 696 N HN 0.421 nan 8.380 nan 0.000 0.515 697 S N -0.377 115.336 115.700 0.021 0.000 3.706 697 S HA -0.174 4.296 4.470 0.000 0.000 0.363 697 S C 0.118 174.753 174.600 0.058 0.000 0.999 697 S CA 0.175 58.397 58.200 0.036 0.000 1.143 697 S CB -1.975 61.260 63.200 0.058 0.000 0.902 697 S HN 0.459 nan 8.310 nan 0.000 0.476 698 I N 1.957 122.403 120.570 -0.207 0.000 2.575 698 I HA 0.457 4.627 4.170 0.000 0.000 0.285 698 I C 0.485 176.170 176.117 -0.719 0.000 1.085 698 I CA -0.105 60.698 61.300 -0.828 0.000 1.403 698 I CB 0.510 37.904 38.000 -1.009 0.000 1.409 698 I HN 0.383 nan 8.210 nan 0.000 0.557 699 F N 3.201 122.643 119.950 -0.845 0.000 2.576 699 F HA 0.645 5.172 4.527 0.000 0.000 0.313 699 F C -0.257 175.171 175.800 -0.621 0.000 1.078 699 F CA -1.408 56.262 58.000 -0.549 0.000 0.921 699 F CB 0.780 39.662 39.000 -0.197 0.000 1.232 699 F HN 0.267 nan 8.300 nan 0.000 0.459 700 R N 2.322 122.720 120.500 -0.170 0.000 2.537 700 R HA 0.311 4.651 4.340 0.000 0.000 0.280 700 R C 0.300 176.622 176.300 0.036 0.000 1.058 700 R CA -0.283 55.823 56.100 0.010 0.000 1.057 700 R CB 0.880 31.290 30.300 0.184 0.000 0.973 700 R HN 0.859 nan 8.270 nan 0.000 0.438 701 R N 1.269 121.727 120.500 -0.069 0.000 2.243 701 R HA 0.144 4.484 4.340 0.000 0.000 0.193 701 R C 0.996 177.305 176.300 0.014 0.000 0.933 701 R CA 0.543 56.595 56.100 -0.079 0.000 1.105 701 R CB 0.275 30.322 30.300 -0.422 0.000 1.169 701 R HN 0.632 nan 8.270 nan 0.000 0.599 702 A N 1.210 124.066 122.820 0.060 0.000 3.474 702 A HA 0.299 4.619 4.320 0.000 0.000 0.159 702 A C 0.385 178.017 177.584 0.080 0.000 1.939 702 A CA 0.726 52.826 52.037 0.104 0.000 1.265 702 A CB 0.094 19.191 19.000 0.162 0.000 1.818 702 A HN 0.292 nan 8.150 nan 0.000 0.767 703 S N -3.641 112.106 115.700 0.077 0.000 4.641 703 S HA 0.288 4.758 4.470 0.000 0.000 0.041 703 S C 0.161 174.775 174.600 0.023 0.000 0.861 703 S CA 0.730 58.965 58.200 0.059 0.000 0.885 703 S CB -1.198 62.030 63.200 0.046 0.000 0.429 703 S HN 1.770 nan 8.310 nan 0.000 0.797 704 A N 1.247 124.079 122.820 0.021 0.000 1.896 704 A HA 0.598 4.918 4.320 0.000 0.000 0.213 704 A C 1.243 178.698 177.584 -0.216 0.000 1.306 704 A CA 0.786 52.761 52.037 -0.105 0.000 0.626 704 A CB -0.215 18.761 19.000 -0.040 0.000 0.994 704 A HN 0.785 nan 8.150 nan 0.000 0.475 705 Y N -2.504 117.880 120.300 0.140 0.000 2.515 705 Y HA 0.242 4.792 4.550 0.000 0.000 0.267 705 Y C 0.663 176.714 175.900 0.252 0.000 1.058 705 Y CA -0.406 57.784 58.100 0.149 0.000 1.231 705 Y CB 0.957 39.474 38.460 0.095 0.000 1.350 705 Y HN 0.236 nan 8.280 nan 0.000 0.554 706 Q N 2.391 122.444 119.800 0.422 0.000 2.400 706 Q HA 0.175 4.515 4.340 0.000 0.000 0.255 706 Q C -1.227 175.027 176.000 0.425 0.000 1.008 706 Q CA 0.028 56.006 55.803 0.292 0.000 0.841 706 Q CB 1.198 30.009 28.738 0.121 0.000 1.220 706 Q HN 0.397 nan 8.270 nan 0.000 0.474 707 D N 1.681 122.329 120.400 0.413 0.000 2.228 707 D HA 0.078 4.718 4.640 0.000 0.000 0.259 707 D C -0.938 175.549 176.300 0.311 0.000 1.249 707 D CA 0.601 54.873 54.000 0.454 0.000 0.997 707 D CB 0.317 41.333 40.800 0.360 0.000 1.151 707 D HN 0.578 nan 8.370 nan 0.000 0.536 708 Y N -1.337 119.013 120.300 0.084 0.000 2.852 708 Y HA -0.159 4.391 4.550 0.000 0.000 0.052 708 Y C 0.391 176.214 175.900 -0.128 0.000 2.087 708 Y CA -0.116 57.991 58.100 0.012 0.000 1.143 708 Y CB -0.886 37.596 38.460 0.038 0.000 1.819 708 Y HN 0.588 nan 8.280 nan 0.000 0.299 709 G N 4.590 113.395 108.800 0.008 0.000 2.629 709 G HA2 -0.073 3.887 3.960 0.000 0.000 0.332 709 G HA3 -0.073 3.887 3.960 0.000 0.000 0.332 709 G C -0.202 174.579 174.900 -0.198 0.000 0.255 709 G CA 1.426 46.446 45.100 -0.134 0.000 1.157 709 G HN 1.338 nan 8.290 nan 0.000 0.437 710 Y N 1.931 121.741 120.300 -0.817 0.000 2.927 710 Y HA 0.187 4.737 4.550 0.000 0.000 0.127 710 Y C 0.151 175.692 175.900 -0.599 0.000 0.979 710 Y CA -0.067 57.678 58.100 -0.592 0.000 1.869 710 Y CB -0.101 38.092 38.460 -0.444 0.000 1.262 710 Y HN 0.878 nan 8.280 nan 0.000 0.224 711 Y N 2.181 122.080 120.300 -0.669 0.000 2.570 711 Y HA -0.019 4.531 4.550 0.000 0.000 0.061 711 Y C -0.807 174.482 175.900 -1.018 0.000 1.748 711 Y CA 0.882 58.519 58.100 -0.772 0.000 1.369 711 Y CB -1.370 36.946 38.460 -0.240 0.000 2.015 711 Y HN 0.427 nan 8.280 nan 0.000 0.265 712 E N 2.713 122.267 120.200 -1.076 0.000 2.263 712 E HA 0.563 4.913 4.350 0.000 0.000 0.268 712 E C -1.881 174.272 176.600 -0.745 0.000 0.884 712 E CA -1.086 54.879 56.400 -0.724 0.000 0.766 712 E CB 0.832 30.264 29.700 -0.446 0.000 1.196 712 E HN 0.366 nan 8.360 nan 0.000 0.416 713 Y N 2.266 122.556 120.300 -0.018 0.000 2.478 713 Y HA 0.241 4.791 4.550 0.000 0.000 0.329 713 Y C 0.014 175.967 175.900 0.088 0.000 0.967 713 Y CA -0.938 57.186 58.100 0.040 0.000 1.255 713 Y CB 1.276 39.757 38.460 0.035 0.000 1.103 713 Y HN 0.472 nan 8.280 nan 0.000 0.497 714 E N 1.728 122.033 120.200 0.175 0.000 2.902 714 E HA -0.144 4.206 4.350 0.000 0.000 0.231 714 E C -0.645 176.058 176.600 0.172 0.000 1.422 714 E CA -0.001 56.485 56.400 0.143 0.000 1.418 714 E CB -0.697 29.060 29.700 0.094 0.000 1.323 714 E HN 0.499 nan 8.360 nan 0.000 0.428 715 Y N 1.888 122.231 120.300 0.072 0.000 2.610 715 Y HA -0.118 4.432 4.550 0.000 0.000 0.344 715 Y C 0.084 176.003 175.900 0.031 0.000 1.249 715 Y CA 0.368 58.498 58.100 0.049 0.000 1.909 715 Y CB -0.570 37.917 38.460 0.045 0.000 1.758 715 Y HN -0.035 nan 8.280 nan 0.000 0.416 716 K N 1.856 122.241 120.400 -0.025 0.000 2.098 716 K HA 0.553 4.873 4.320 0.000 0.000 0.257 716 K C 0.135 176.681 176.600 -0.089 0.000 0.999 716 K CA 0.105 56.376 56.287 -0.027 0.000 0.924 716 K CB 1.450 33.950 32.500 -0.001 0.000 1.028 716 K HN 0.515 nan 8.250 nan 0.000 0.466 717 S N 0.000 115.676 115.700 -0.040 0.000 2.498 717 S HA 0.000 4.470 4.470 0.000 0.000 0.327 717 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 717 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 717 S HN 0.000 nan 8.310 nan 0.000 0.517