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_N DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSVXXXXXXX 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 YYEYEYKSD 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 0.000 175.490 175.510 -0.033 0.000 1.280 450 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 450 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 451 R N -0.352 120.122 120.500 -0.042 0.000 2.832 451 R HA 0.604 4.956 4.340 0.020 0.000 0.271 451 R C 0.274 176.534 176.300 -0.066 0.000 0.996 451 R CA -0.846 55.226 56.100 -0.046 0.000 0.977 451 R CB 1.169 31.446 30.300 -0.038 0.000 1.168 451 R HN 0.569 nan 8.270 nan 0.000 0.482 452 G N 1.638 110.392 108.800 -0.077 0.000 2.391 452 G HA2 0.073 4.045 3.960 0.020 0.000 0.234 452 G HA3 0.073 4.045 3.960 0.020 0.000 0.234 452 G C 0.181 174.985 174.900 -0.160 0.000 1.284 452 G CA -0.327 44.705 45.100 -0.113 0.000 0.873 452 G HN 0.426 nan 8.290 nan 0.000 0.549 453 I N 1.305 121.771 120.570 -0.174 0.000 2.683 453 I HA -0.016 4.165 4.170 0.020 0.000 0.286 453 I C 1.284 177.192 176.117 -0.347 0.000 1.175 453 I CA 0.740 61.937 61.300 -0.172 0.000 1.429 453 I CB 0.934 38.883 38.000 -0.084 0.000 1.371 453 I HN 0.729 nan 8.210 nan 0.000 0.569 454 E N 2.281 122.369 120.200 -0.187 0.000 2.465 454 E HA 0.162 4.523 4.350 0.020 0.000 0.209 454 E C -0.024 176.684 176.600 0.180 0.000 0.951 454 E CA 0.037 56.352 56.400 -0.141 0.000 0.997 454 E CB 0.775 30.490 29.700 0.026 0.000 1.025 454 E HN 0.538 nan 8.360 nan 0.000 0.500 455 S N -0.491 115.290 115.700 0.136 0.000 2.541 455 S HA 0.262 4.744 4.470 0.020 0.000 0.271 455 S C -2.425 172.234 174.600 0.098 0.000 1.133 455 S CA -1.490 56.797 58.200 0.145 0.000 0.876 455 S CB 1.197 64.457 63.200 0.101 0.000 1.105 455 S HN -0.238 nan 8.310 nan 0.000 0.470 456 P HA -0.084 nan 4.420 nan 0.000 0.220 456 P C 1.152 178.492 177.300 0.066 0.000 1.148 456 P CA 0.845 63.985 63.100 0.066 0.000 0.803 456 P CB 0.154 31.887 31.700 0.055 0.000 0.782 457 Q N -0.416 119.423 119.800 0.065 0.000 2.124 457 Q HA -0.082 4.270 4.340 0.020 0.000 0.202 457 Q C 2.161 178.212 176.000 0.085 0.000 0.977 457 Q CA 1.171 57.014 55.803 0.067 0.000 0.850 457 Q CB -1.723 27.049 28.738 0.058 0.000 0.901 457 Q HN 0.177 nan 8.270 nan 0.000 0.429 458 V N 2.715 122.677 119.914 0.080 0.000 2.250 458 V HA -0.277 3.855 4.120 0.020 0.000 0.250 458 V C 2.452 178.627 176.094 0.135 0.000 1.060 458 V CA 2.318 64.672 62.300 0.090 0.000 1.030 458 V CB -0.962 30.877 31.823 0.026 0.000 0.643 458 V HN 0.454 nan 8.190 nan 0.000 0.445 459 L N -2.697 118.577 121.223 0.084 0.000 2.446 459 L HA 0.175 4.527 4.340 0.020 0.000 0.219 459 L C 2.296 179.245 176.870 0.131 0.000 1.116 459 L CA 1.034 55.931 54.840 0.094 0.000 0.844 459 L CB -0.704 41.380 42.059 0.041 0.000 0.970 459 L HN 0.170 nan 8.230 nan 0.000 0.457 460 E N 1.651 121.915 120.200 0.107 0.000 2.072 460 E HA -0.206 4.156 4.350 0.020 0.000 0.191 460 E C 1.902 178.552 176.600 0.084 0.000 0.985 460 E CA 1.530 57.981 56.400 0.085 0.000 0.801 460 E CB 0.010 29.748 29.700 0.063 0.000 0.750 460 E HN 0.696 nan 8.360 nan 0.000 0.452 461 E N -0.344 119.918 120.200 0.104 0.000 2.268 461 E HA -0.141 4.221 4.350 0.020 0.000 0.195 461 E C 1.120 177.699 176.600 -0.035 0.000 0.995 461 E CA 0.599 57.026 56.400 0.044 0.000 0.836 461 E CB -0.081 29.645 29.700 0.044 0.000 0.763 461 E HN 0.327 nan 8.360 nan 0.000 0.491 462 H N -1.006 118.078 119.070 0.024 0.000 2.524 462 H HA 0.216 4.784 4.556 0.020 0.000 0.280 462 H C 0.844 176.189 175.328 0.029 0.000 1.018 462 H CA 0.518 56.581 56.048 0.024 0.000 1.165 462 H CB 0.717 30.493 29.762 0.024 0.000 1.411 462 H HN 0.229 nan 8.280 nan 0.000 0.569 463 G N 0.911 109.769 108.800 0.095 0.000 2.176 463 G HA2 -0.275 3.697 3.960 0.020 0.000 0.252 463 G HA3 -0.275 3.697 3.960 0.020 0.000 0.252 463 G C -0.079 174.874 174.900 0.088 0.000 1.024 463 G CA 0.133 45.277 45.100 0.073 0.000 0.755 463 G HN 0.375 nan 8.290 nan 0.000 0.507 464 I N 2.017 122.649 120.570 0.102 0.000 2.382 464 I HA 0.357 4.539 4.170 0.020 0.000 0.285 464 I C 0.718 176.895 176.117 0.100 0.000 1.007 464 I CA -0.608 60.751 61.300 0.099 0.000 1.142 464 I CB 1.741 39.798 38.000 0.095 0.000 1.289 464 I HN 0.257 nan 8.210 nan 0.000 0.453 465 S N 5.540 121.310 115.700 0.117 0.000 2.481 465 S HA 0.368 4.850 4.470 0.020 0.000 0.276 465 S C -0.103 174.588 174.600 0.152 0.000 1.247 465 S CA -0.829 57.442 58.200 0.118 0.000 1.053 465 S CB 1.038 64.317 63.200 0.131 0.000 0.925 465 S HN 0.314 nan 8.310 nan 0.000 0.491 466 V N 4.965 124.933 119.914 0.089 0.000 2.372 466 V HA 0.110 4.242 4.120 0.020 0.000 0.261 466 V C 0.373 176.512 176.094 0.075 0.000 1.055 466 V CA -0.254 62.107 62.300 0.101 0.000 0.930 466 V CB -0.784 31.082 31.823 0.072 0.000 1.031 466 V HN 0.975 nan 8.190 nan 0.000 0.479 467 Y N 3.349 123.674 120.300 0.042 0.000 2.395 467 Y HA 0.348 4.910 4.550 0.019 0.000 0.293 467 Y C 1.218 177.145 175.900 0.045 0.000 1.123 467 Y CA 1.047 59.173 58.100 0.043 0.000 1.227 467 Y CB 0.513 38.995 38.460 0.037 0.000 1.012 467 Y HN 0.706 nan 8.280 nan 0.000 0.552 468 A N -1.340 121.580 122.820 0.165 0.000 2.605 468 A HA 0.635 4.967 4.320 0.020 0.000 0.294 468 A C -0.960 176.680 177.584 0.093 0.000 1.062 468 A CA -0.665 51.442 52.037 0.117 0.000 0.682 468 A CB 0.807 19.881 19.000 0.125 0.000 1.278 468 A HN -0.135 nan 8.150 nan 0.000 0.410 469 S N 1.358 117.107 115.700 0.083 0.000 2.542 469 S HA 0.433 4.915 4.470 0.020 0.000 0.245 469 S C -0.560 174.065 174.600 0.042 0.000 1.325 469 S CA -0.163 58.063 58.200 0.043 0.000 1.176 469 S CB -0.051 63.184 63.200 0.058 0.000 1.045 469 S HN 0.501 nan 8.310 nan 0.000 0.481 470 I N 4.578 125.165 120.570 0.028 0.000 2.379 470 I HA 0.256 4.438 4.170 0.020 0.000 0.290 470 I C -2.180 173.921 176.117 -0.025 0.000 1.063 470 I CA -2.024 59.314 61.300 0.062 0.000 1.351 470 I CB 0.670 38.759 38.000 0.147 0.000 1.410 470 I HN 0.267 nan 8.210 nan 0.000 0.505 471 P HA 0.085 nan 4.420 nan 0.000 0.273 471 P C -0.538 176.756 177.300 -0.010 0.000 1.250 471 P CA -0.558 62.504 63.100 -0.064 0.000 0.793 471 P CB 0.632 32.399 31.700 0.112 0.000 1.011 472 L N 0.954 122.168 121.223 -0.016 0.000 2.369 472 L HA 0.190 4.542 4.340 0.020 0.000 0.279 472 L C 0.406 177.305 176.870 0.049 0.000 1.108 472 L CA -0.048 54.796 54.840 0.008 0.000 0.852 472 L CB 0.165 42.255 42.059 0.052 0.000 1.169 472 L HN 0.289 nan 8.230 nan 0.000 0.452 473 S N 3.117 118.850 115.700 0.056 0.000 2.422 473 S HA 0.084 4.566 4.470 0.020 0.000 0.283 473 S C 0.895 175.582 174.600 0.145 0.000 1.163 473 S CA -0.554 57.731 58.200 0.141 0.000 1.054 473 S CB 1.013 64.352 63.200 0.232 0.000 0.967 473 S HN 0.806 nan 8.310 nan 0.000 0.499 474 E N 4.009 124.297 120.200 0.147 0.000 2.204 474 E HA -0.036 4.325 4.350 0.020 0.000 0.194 474 E C 1.200 177.902 176.600 0.170 0.000 0.989 474 E CA 1.156 57.627 56.400 0.119 0.000 0.824 474 E CB -0.133 29.621 29.700 0.091 0.000 0.756 474 E HN 0.943 nan 8.360 nan 0.000 0.477 475 W N 0.655 121.980 121.300 0.042 0.000 2.355 475 W HA -0.231 4.435 4.660 0.010 0.000 0.309 475 W C 2.319 178.871 176.519 0.055 0.000 1.206 475 W CA 1.802 59.177 57.345 0.049 0.000 1.284 475 W CB -0.179 29.320 29.460 0.065 0.000 1.145 475 W HN 0.101 nan 8.180 nan 0.000 0.502 476 Q N 1.075 121.207 119.800 0.554 0.000 2.046 476 Q HA -0.228 4.124 4.340 0.020 0.000 0.200 476 Q C 2.267 178.343 176.000 0.127 0.000 0.975 476 Q CA 2.399 58.448 55.803 0.410 0.000 0.836 476 Q CB -0.610 28.368 28.738 0.400 0.000 0.896 476 Q HN 0.253 nan 8.270 nan 0.000 0.428 477 K N -0.796 119.648 120.400 0.074 0.000 2.074 477 K HA -0.212 4.120 4.320 0.020 0.000 0.209 477 K C 1.845 178.428 176.600 -0.028 0.000 1.048 477 K CA 1.425 57.715 56.287 0.005 0.000 0.926 477 K CB -0.311 32.188 32.500 -0.001 0.000 0.713 477 K HN 0.295 nan 8.250 nan 0.000 0.444 478 A N 1.224 124.013 122.820 -0.052 0.000 1.873 478 A HA -0.103 4.229 4.320 0.020 0.000 0.215 478 A C 1.924 179.411 177.584 -0.160 0.000 1.186 478 A CA 1.192 53.163 52.037 -0.109 0.000 0.616 478 A CB -0.347 18.569 19.000 -0.140 0.000 0.823 478 A HN 0.295 nan 8.150 nan 0.000 0.442 479 R N -0.360 119.993 120.500 -0.246 0.000 2.323 479 R HA -0.015 4.337 4.340 0.020 0.000 0.198 479 R C 0.501 176.731 176.300 -0.116 0.000 0.988 479 R CA 0.870 56.806 56.100 -0.274 0.000 1.041 479 R CB -0.083 29.878 30.300 -0.566 0.000 0.926 479 R HN 0.486 nan 8.270 nan 0.000 0.476 480 D N -0.402 119.964 120.400 -0.057 0.000 2.269 480 D HA -0.065 4.586 4.640 0.020 0.000 0.220 480 D C 2.013 178.292 176.300 -0.035 0.000 0.962 480 D CA 1.320 55.310 54.000 -0.017 0.000 0.884 480 D CB -0.124 40.681 40.800 0.009 0.000 1.023 480 D HN 0.071 nan 8.370 nan 0.000 0.484 481 S N 0.514 116.186 115.700 -0.046 0.000 2.356 481 S HA -0.083 4.398 4.470 0.020 0.000 0.223 481 S C 1.321 175.892 174.600 -0.048 0.000 1.032 481 S CA 0.776 58.949 58.200 -0.046 0.000 1.005 481 S CB -0.683 62.488 63.200 -0.048 0.000 0.867 481 S HN 0.033 nan 8.310 nan 0.000 0.449 493 Q N 0.944 120.876 119.800 0.219 0.000 2.580 493 Q HA 0.096 4.448 4.340 0.020 0.000 0.239 493 Q C 0.476 176.583 176.000 0.177 0.000 0.873 493 Q CA 0.467 56.410 55.803 0.233 0.000 0.951 493 Q CB 0.828 29.762 28.738 0.326 0.000 1.172 493 Q HN 1.000 nan 8.270 nan 0.000 0.616 494 S N -0.568 115.238 115.700 0.177 0.000 1.476 494 S HA -0.301 4.181 4.470 0.020 0.000 0.242 494 S C 0.346 175.029 174.600 0.139 0.000 0.711 494 S CA 1.436 59.712 58.200 0.126 0.000 1.268 494 S CB -1.159 62.086 63.200 0.075 0.000 1.523 494 S HN 0.351 nan 8.310 nan 0.000 0.510 495 Q N 0.991 120.901 119.800 0.184 0.000 2.226 495 Q HA 0.764 5.115 4.340 0.020 0.000 0.256 495 Q C 1.083 177.238 176.000 0.257 0.000 0.962 495 Q CA -0.072 55.879 55.803 0.245 0.000 0.887 495 Q CB 1.162 30.124 28.738 0.375 0.000 1.282 495 Q HN 0.456 nan 8.270 nan 0.000 0.449 496 L N 1.538 122.875 121.223 0.190 0.000 2.209 496 L HA -0.021 4.331 4.340 0.020 0.000 0.207 496 L C 0.976 177.868 176.870 0.038 0.000 1.094 496 L CA 1.010 55.911 54.840 0.102 0.000 0.790 496 L CB -0.020 42.077 42.059 0.063 0.000 0.932 496 L HN 0.864 nan 8.230 nan 0.000 0.447 497 L N -1.373 119.831 121.223 -0.032 0.000 2.824 497 L HA -0.384 3.967 4.340 0.020 0.000 0.395 497 L C 1.796 178.502 176.870 -0.273 0.000 1.064 497 L CA 1.713 56.373 54.840 -0.300 0.000 3.242 497 L CB -1.457 40.555 42.059 -0.078 0.000 0.821 497 L HN 0.186 nan 8.230 nan 0.000 0.792 498 A N -1.193 121.528 122.820 -0.164 0.000 2.070 498 A HA 0.076 4.407 4.320 0.020 0.000 0.220 498 A C 1.870 179.390 177.584 -0.108 0.000 1.159 498 A CA 2.486 54.442 52.037 -0.136 0.000 0.656 498 A CB -0.459 18.477 19.000 -0.107 0.000 0.800 498 A HN 0.495 nan 8.150 nan 0.000 0.453 499 V N -1.318 118.543 119.914 -0.088 0.000 2.599 499 V HA 0.062 4.193 4.120 0.020 0.000 0.237 499 V C 2.772 178.820 176.094 -0.077 0.000 1.081 499 V CA 1.246 63.520 62.300 -0.044 0.000 1.107 499 V CB -1.265 30.568 31.823 0.017 0.000 0.808 499 V HN 0.493 nan 8.190 nan 0.000 0.486 500 G N 0.395 109.128 108.800 -0.112 0.000 2.446 500 G HA2 -0.255 3.716 3.960 0.020 0.000 0.217 500 G HA3 -0.255 3.716 3.960 0.020 0.000 0.217 500 G C 0.804 175.465 174.900 -0.398 0.000 1.168 500 G CA 1.284 46.314 45.100 -0.117 0.000 0.771 500 G HN 0.516 nan 8.290 nan 0.000 0.551 501 N N -0.365 117.862 118.700 -0.789 0.000 2.725 501 N HA 0.344 5.096 4.740 0.020 0.000 0.248 501 N C -2.260 173.010 175.510 -0.400 0.000 1.402 501 N CA -1.762 50.867 53.050 -0.701 0.000 0.766 501 N CB 1.759 39.420 38.487 -1.377 0.000 1.223 501 N HN -0.136 nan 8.380 nan 0.000 0.515 502 P HA -0.018 nan 4.420 nan 0.000 0.226 502 P C 0.984 178.225 177.300 -0.099 0.000 1.153 502 P CA 0.993 64.007 63.100 -0.142 0.000 0.777 502 P CB 0.154 31.800 31.700 -0.091 0.000 0.794 503 T N -5.042 109.457 114.554 -0.091 0.000 3.055 503 T HA -0.042 4.320 4.350 0.020 0.000 0.265 503 T C 0.856 175.539 174.700 -0.028 0.000 1.111 503 T CA -0.077 61.999 62.100 -0.040 0.000 1.118 503 T CB -0.851 68.005 68.868 -0.019 0.000 0.909 503 T HN 0.030 nan 8.240 nan 0.000 0.501 504 D N 1.165 121.523 120.400 -0.070 0.000 2.571 504 D HA -0.032 4.620 4.640 0.020 0.000 0.231 504 D C 1.241 177.554 176.300 0.022 0.000 1.133 504 D CA 0.114 54.096 54.000 -0.030 0.000 0.862 504 D CB 0.655 41.407 40.800 -0.080 0.000 1.179 504 D HN 0.227 nan 8.370 nan 0.000 0.474 505 L N 3.577 124.837 121.223 0.061 0.000 2.127 505 L HA -0.221 4.131 4.340 0.020 0.000 0.211 505 L C 2.561 179.490 176.870 0.098 0.000 1.089 505 L CA 1.296 56.187 54.840 0.085 0.000 0.757 505 L CB -0.335 41.787 42.059 0.106 0.000 0.899 505 L HN 0.486 nan 8.230 nan 0.000 0.434 506 A N 0.271 123.160 122.820 0.114 0.000 1.902 506 A HA -0.171 4.161 4.320 0.020 0.000 0.217 506 A C 2.140 179.782 177.584 0.097 0.000 1.181 506 A CA 1.362 53.492 52.037 0.155 0.000 0.623 506 A CB -0.415 18.746 19.000 0.268 0.000 0.818 506 A HN 0.267 nan 8.150 nan 0.000 0.443 507 I N 0.072 120.664 120.570 0.037 0.000 2.315 507 I HA -0.131 4.051 4.170 0.020 0.000 0.248 507 I C 2.265 178.380 176.117 -0.004 0.000 1.117 507 I CA 1.091 62.378 61.300 -0.021 0.000 1.404 507 I CB -1.444 36.516 38.000 -0.067 0.000 1.071 507 I HN 0.324 nan 8.210 nan 0.000 0.419 508 E N 1.009 121.220 120.200 0.019 0.000 2.110 508 E HA -0.114 4.248 4.350 0.020 0.000 0.193 508 E C 2.311 178.932 176.600 0.035 0.000 0.988 508 E CA 1.320 57.735 56.400 0.025 0.000 0.804 508 E CB -0.058 29.666 29.700 0.040 0.000 0.745 508 E HN 0.448 nan 8.360 nan 0.000 0.458 509 A N 0.963 123.818 122.820 0.058 0.000 1.930 509 A HA -0.087 4.245 4.320 0.020 0.000 0.217 509 A C 2.250 179.868 177.584 0.056 0.000 1.175 509 A CA 0.795 52.875 52.037 0.072 0.000 0.627 509 A CB -0.459 18.603 19.000 0.104 0.000 0.815 509 A HN 0.165 nan 8.150 nan 0.000 0.443 510 I N -1.196 119.395 120.570 0.036 0.000 2.439 510 I HA -0.177 4.005 4.170 0.020 0.000 0.251 510 I C 2.642 178.758 176.117 -0.002 0.000 1.139 510 I CA 0.850 62.155 61.300 0.008 0.000 1.438 510 I CB -0.359 37.616 38.000 -0.040 0.000 1.085 510 I HN 0.279 nan 8.210 nan 0.000 0.427 511 R N 0.501 120.998 120.500 -0.005 0.000 2.092 511 R HA -0.087 4.265 4.340 0.020 0.000 0.231 511 R C 2.509 178.815 176.300 0.009 0.000 1.119 511 R CA 1.480 57.575 56.100 -0.008 0.000 0.970 511 R CB -0.195 30.097 30.300 -0.013 0.000 0.864 511 R HN 0.267 nan 8.270 nan 0.000 0.440 512 S N 1.212 116.926 115.700 0.023 0.000 2.383 512 S HA -0.124 4.358 4.470 0.020 0.000 0.227 512 S C 1.765 176.401 174.600 0.059 0.000 1.026 512 S CA 0.840 59.060 58.200 0.033 0.000 0.981 512 S CB -0.191 63.032 63.200 0.038 0.000 0.818 512 S HN 0.167 nan 8.310 nan 0.000 0.472 513 L N 2.384 123.648 121.223 0.069 0.000 2.046 513 L HA 0.000 4.352 4.340 0.020 0.000 0.208 513 L C 2.347 179.271 176.870 0.090 0.000 1.077 513 L CA 1.683 56.583 54.840 0.100 0.000 0.747 513 L CB -0.565 41.540 42.059 0.078 0.000 0.896 513 L HN 0.160 nan 8.230 nan 0.000 0.432 514 R N -1.217 119.313 120.500 0.049 0.000 2.091 514 R HA -0.167 4.185 4.340 0.020 0.000 0.238 514 R C 1.945 178.296 176.300 0.085 0.000 1.136 514 R CA 2.080 58.205 56.100 0.042 0.000 0.959 514 R CB -0.469 29.831 30.300 0.001 0.000 0.856 514 R HN 0.435 nan 8.270 nan 0.000 0.437 515 T N 0.177 114.776 114.554 0.075 0.000 2.746 515 T HA -0.074 4.287 4.350 0.020 0.000 0.267 515 T C 1.954 176.749 174.700 0.159 0.000 1.039 515 T CA 1.651 63.804 62.100 0.088 0.000 1.142 515 T CB -0.160 68.729 68.868 0.034 0.000 0.866 515 T HN 0.268 nan 8.240 nan 0.000 0.444 516 S N 1.196 116.998 115.700 0.171 0.000 2.368 516 S HA 0.005 4.487 4.470 0.020 0.000 0.225 516 S C 1.967 176.767 174.600 0.334 0.000 1.030 516 S CA 0.684 59.045 58.200 0.268 0.000 0.999 516 S CB -0.435 62.963 63.200 0.330 0.000 0.844 516 S HN 0.180 nan 8.310 nan 0.000 0.459 517 L N 0.865 122.220 121.223 0.221 0.000 2.017 517 L HA -0.117 4.235 4.340 0.020 0.000 0.208 517 L C 2.264 179.205 176.870 0.118 0.000 1.073 517 L CA 1.840 56.753 54.840 0.121 0.000 0.745 517 L CB -0.720 41.375 42.059 0.060 0.000 0.894 517 L HN 0.353 nan 8.230 nan 0.000 0.432 518 H N -1.524 117.597 119.070 0.084 0.000 2.321 518 H HA -0.322 4.245 4.556 0.019 0.000 0.295 518 H C 1.999 177.394 175.328 0.112 0.000 1.102 518 H CA 2.475 58.567 56.048 0.074 0.000 1.266 518 H CB -0.339 29.464 29.762 0.069 0.000 1.363 518 H HN 0.354 nan 8.280 nan 0.000 0.492 519 F N 0.539 120.512 119.950 0.038 0.000 2.134 519 F HA -0.087 4.452 4.527 0.019 0.000 0.299 519 F C 2.463 178.248 175.800 -0.025 0.000 1.097 519 F CA 1.487 59.490 58.000 0.005 0.000 1.264 519 F CB -0.859 38.185 39.000 0.073 0.000 1.001 519 F HN 0.268 nan 8.300 nan 0.000 0.479 520 A N 0.814 123.606 122.820 -0.046 0.000 1.898 520 A HA -0.150 4.182 4.320 0.020 0.000 0.216 520 A C 2.210 179.670 177.584 -0.207 0.000 1.181 520 A CA 1.800 53.744 52.037 -0.155 0.000 0.620 520 A CB -0.647 18.335 19.000 -0.030 0.000 0.819 520 A HN 0.410 nan 8.150 nan 0.000 0.442 521 M N -0.926 118.571 119.600 -0.171 0.000 2.059 521 M HA -0.128 4.364 4.480 0.020 0.000 0.259 521 M C 2.263 178.436 176.300 -0.212 0.000 1.072 521 M CA 1.420 56.616 55.300 -0.173 0.000 1.117 521 M CB -1.257 31.248 32.600 -0.159 0.000 1.320 521 M HN 0.317 nan 8.290 nan 0.000 0.408 522 M N 0.196 119.623 119.600 -0.289 0.000 2.195 522 M HA -0.220 4.272 4.480 0.020 0.000 0.260 522 M C 2.070 178.230 176.300 -0.233 0.000 1.066 522 M CA 1.680 56.822 55.300 -0.264 0.000 1.089 522 M CB -1.290 31.139 32.600 -0.285 0.000 1.377 522 M HN 0.418 nan 8.290 nan 0.000 0.411 523 Q N -0.622 118.993 119.800 -0.307 0.000 2.049 523 Q HA -0.006 4.345 4.340 0.020 0.000 0.198 523 Q C 2.077 177.967 176.000 -0.183 0.000 0.971 523 Q CA 1.479 57.111 55.803 -0.286 0.000 0.833 523 Q CB -0.197 28.285 28.738 -0.427 0.000 0.896 523 Q HN 0.573 nan 8.270 nan 0.000 0.434 524 A N 0.413 123.134 122.820 -0.166 0.000 2.216 524 A HA -0.185 4.146 4.320 0.020 0.000 0.214 524 A C 0.972 178.499 177.584 -0.096 0.000 1.160 524 A CA 0.940 52.907 52.037 -0.117 0.000 0.725 524 A CB -0.169 18.764 19.000 -0.111 0.000 0.784 524 A HN 0.481 nan 8.150 nan 0.000 0.472 525 Q N -2.085 117.650 119.800 -0.108 0.000 2.181 525 Q HA -0.336 4.016 4.340 0.020 0.000 0.148 525 Q C 0.520 176.475 176.000 -0.076 0.000 1.049 525 Q CA 1.664 57.413 55.803 -0.089 0.000 1.352 525 Q CB -1.791 26.906 28.738 -0.069 0.000 1.359 525 Q HN 1.018 nan 8.270 nan 0.000 0.917 526 N N 0.760 119.418 118.700 -0.070 0.000 2.379 526 N HA 0.141 4.892 4.740 0.020 0.000 0.260 526 N C 0.560 176.030 175.510 -0.066 0.000 1.254 526 N CA 0.340 53.356 53.050 -0.057 0.000 0.958 526 N CB 0.432 38.892 38.487 -0.044 0.000 1.208 526 N HN 0.218 nan 8.380 nan 0.000 0.532 527 N N -0.125 118.543 118.700 -0.053 0.000 2.170 527 N HA 0.061 4.813 4.740 0.020 0.000 0.222 527 N C -1.264 174.219 175.510 -0.045 0.000 1.218 527 N CA -0.244 52.776 53.050 -0.050 0.000 0.889 527 N CB 0.179 38.642 38.487 -0.039 0.000 1.083 527 N HN 0.236 nan 8.380 nan 0.000 0.520 528 V N 1.717 121.606 119.914 -0.041 0.000 2.439 528 V HA 0.472 4.604 4.120 0.020 0.000 0.282 528 V C -0.244 175.827 176.094 -0.038 0.000 1.039 528 V CA -0.886 61.395 62.300 -0.032 0.000 0.913 528 V CB 1.233 33.048 31.823 -0.013 0.000 0.983 528 V HN 0.265 nan 8.190 nan 0.000 0.460 529 L N 5.559 126.758 121.223 -0.039 0.000 2.410 529 L HA 0.721 5.073 4.340 0.020 0.000 0.270 529 L C -0.645 176.205 176.870 -0.033 0.000 0.983 529 L CA -0.398 54.411 54.840 -0.052 0.000 0.822 529 L CB 1.775 43.794 42.059 -0.067 0.000 1.285 529 L HN 0.784 nan 8.230 nan 0.000 0.409 530 M N 5.037 124.612 119.600 -0.042 0.000 2.336 530 M HA 0.551 5.043 4.480 0.020 0.000 0.342 530 M C -1.342 174.930 176.300 -0.046 0.000 1.128 530 M CA -0.584 54.704 55.300 -0.020 0.000 1.016 530 M CB 1.677 34.272 32.600 -0.009 0.000 1.665 530 M HN 0.808 nan 8.290 nan 0.000 0.445 531 M N 4.057 123.650 119.600 -0.012 0.000 2.125 531 M HA 0.399 4.891 4.480 0.020 0.000 0.321 531 M C -0.850 175.465 176.300 0.025 0.000 0.983 531 M CA 0.116 55.411 55.300 -0.008 0.000 0.934 531 M CB 1.791 34.393 32.600 0.004 0.000 1.542 531 M HN 0.744 nan 8.290 nan 0.000 0.424 532 T N 2.409 116.976 114.554 0.023 0.000 2.916 532 T HA 0.950 5.312 4.350 0.020 0.000 0.292 532 T C -0.493 174.263 174.700 0.094 0.000 1.064 532 T CA -0.501 61.652 62.100 0.088 0.000 1.011 532 T CB 1.405 70.371 68.868 0.164 0.000 1.152 532 T HN 0.772 nan 8.240 nan 0.000 0.510 533 G N 0.489 109.362 108.800 0.122 0.000 2.714 533 G HA2 0.549 4.520 3.960 0.020 0.000 0.292 533 G HA3 0.549 4.520 3.960 0.020 0.000 0.292 533 G C 0.580 175.549 174.900 0.116 0.000 1.308 533 G CA -0.430 44.734 45.100 0.106 0.000 0.964 533 G HN 0.634 nan 8.290 nan 0.000 0.484 534 V N 0.142 120.110 119.914 0.090 0.000 2.273 534 V HA 0.113 4.245 4.120 0.020 0.000 0.242 534 V C 1.596 177.721 176.094 0.052 0.000 1.035 534 V CA 1.949 64.293 62.300 0.074 0.000 1.013 534 V CB -0.230 31.627 31.823 0.058 0.000 0.652 534 V HN 0.883 nan 8.190 nan 0.000 0.452 535 S N -0.755 114.973 115.700 0.047 0.000 2.667 535 S HA 0.660 5.142 4.470 0.020 0.000 0.292 535 S C -3.163 171.464 174.600 0.044 0.000 1.126 535 S CA -1.621 56.601 58.200 0.036 0.000 0.881 535 S CB 2.026 65.240 63.200 0.024 0.000 1.132 535 S HN 0.102 nan 8.310 nan 0.000 0.492 536 P HA 0.357 nan 4.420 nan 0.000 0.274 536 P C -0.465 176.862 177.300 0.045 0.000 1.237 536 P CA 0.092 63.221 63.100 0.047 0.000 0.793 536 P CB 0.366 32.088 31.700 0.038 0.000 0.977 537 S N 0.030 115.765 115.700 0.058 0.000 3.608 537 S HA -0.162 4.320 4.470 0.020 0.000 0.382 537 S C 0.798 175.424 174.600 0.043 0.000 0.945 537 S CA 0.888 59.119 58.200 0.053 0.000 1.256 537 S CB -2.074 61.144 63.200 0.030 0.000 0.913 537 S HN 0.673 nan 8.310 nan 0.000 0.518 538 I N -3.253 117.352 120.570 0.057 0.000 4.323 538 I HA 0.561 4.743 4.170 0.020 0.000 0.328 538 I C 1.268 177.419 176.117 0.056 0.000 1.310 538 I CA 0.302 61.633 61.300 0.050 0.000 1.186 538 I CB 0.606 38.639 38.000 0.055 0.000 1.130 538 I HN 0.574 nan 8.210 nan 0.000 0.411 539 G N 3.045 111.899 108.800 0.090 0.000 2.143 539 G HA2 -0.242 3.729 3.960 0.020 0.000 0.175 539 G HA3 -0.242 3.729 3.960 0.020 0.000 0.175 539 G C 0.794 175.826 174.900 0.221 0.000 1.004 539 G CA 0.334 45.522 45.100 0.148 0.000 0.671 539 G HN 0.496 nan 8.290 nan 0.000 0.512 540 M N -1.066 118.627 119.600 0.156 0.000 2.213 540 M HA 0.024 4.516 4.480 0.020 0.000 0.263 540 M C 1.928 178.300 176.300 0.119 0.000 1.062 540 M CA 2.343 57.721 55.300 0.129 0.000 1.105 540 M CB -1.116 31.543 32.600 0.098 0.000 1.385 540 M HN 0.014 nan 8.290 nan 0.000 0.417 541 T N 1.039 115.669 114.554 0.127 0.000 2.812 541 T HA -0.062 4.300 4.350 0.020 0.000 0.264 541 T C 1.362 176.114 174.700 0.087 0.000 1.042 541 T CA 1.526 63.665 62.100 0.064 0.000 1.140 541 T CB -0.532 68.336 68.868 -0.000 0.000 0.870 541 T HN 0.503 nan 8.240 nan 0.000 0.445 542 F N 2.346 122.316 119.950 0.032 0.000 2.069 542 F HA -0.178 4.360 4.527 0.019 0.000 0.298 542 F C 2.188 178.008 175.800 0.034 0.000 1.113 542 F CA 1.181 59.208 58.000 0.046 0.000 1.214 542 F CB -0.676 38.368 39.000 0.073 0.000 0.978 542 F HN -0.096 nan 8.300 nan 0.000 0.474 543 V N -0.342 119.645 119.914 0.122 0.000 2.295 543 V HA -0.349 3.783 4.120 0.020 0.000 0.246 543 V C 2.791 178.835 176.094 -0.083 0.000 1.049 543 V CA 1.804 64.100 62.300 -0.007 0.000 1.024 543 V CB -1.265 30.635 31.823 0.128 0.000 0.648 543 V HN 0.730 nan 8.190 nan 0.000 0.447 544 C N 0.183 119.466 119.300 -0.029 0.000 2.413 544 C HA -0.176 4.296 4.460 0.020 0.000 0.278 544 C C 3.137 178.084 174.990 -0.072 0.000 1.224 544 C CA 1.194 60.188 59.018 -0.040 0.000 1.732 544 C CB -1.221 26.517 27.740 -0.003 0.000 2.050 544 C HN 0.614 nan 8.230 nan 0.000 0.463 545 A N 0.249 123.037 122.820 -0.054 0.000 1.877 545 A HA -0.223 4.109 4.320 0.020 0.000 0.216 545 A C 1.845 179.381 177.584 -0.080 0.000 1.186 545 A CA 2.340 54.382 52.037 0.007 0.000 0.620 545 A CB -1.046 17.965 19.000 0.017 0.000 0.822 545 A HN 0.804 nan 8.150 nan 0.000 0.443 546 N N -0.670 117.908 118.700 -0.204 0.000 2.223 546 N HA -0.113 4.639 4.740 0.020 0.000 0.185 546 N C 1.557 176.937 175.510 -0.217 0.000 1.016 546 N CA 1.195 54.093 53.050 -0.254 0.000 0.863 546 N CB -0.203 38.007 38.487 -0.462 0.000 0.983 546 N HN 0.425 nan 8.380 nan 0.000 0.429 547 L N 0.853 121.958 121.223 -0.197 0.000 2.027 547 L HA 0.030 4.382 4.340 0.020 0.000 0.206 547 L C 2.065 178.796 176.870 -0.232 0.000 1.074 547 L CA 1.445 56.185 54.840 -0.166 0.000 0.745 547 L CB -0.920 41.070 42.059 -0.115 0.000 0.898 547 L HN 0.119 nan 8.230 nan 0.000 0.433 548 A N -0.288 122.333 122.820 -0.333 0.000 1.908 548 A HA -0.160 4.172 4.320 0.020 0.000 0.218 548 A C 2.473 179.594 177.584 -0.772 0.000 1.181 548 A CA 2.089 53.771 52.037 -0.591 0.000 0.627 548 A CB -1.303 17.211 19.000 -0.810 0.000 0.818 548 A HN 0.605 nan 8.150 nan 0.000 0.445 549 A N -0.804 121.628 122.820 -0.647 0.000 1.892 549 A HA -0.091 4.241 4.320 0.020 0.000 0.218 549 A C 2.270 179.733 177.584 -0.200 0.000 1.188 549 A CA 1.969 53.810 52.037 -0.326 0.000 0.631 549 A CB -1.091 17.867 19.000 -0.071 0.000 0.822 549 A HN 0.478 nan 8.150 nan 0.000 0.447 550 V N -0.036 119.771 119.914 -0.178 0.000 2.515 550 V HA -0.214 3.918 4.120 0.020 0.000 0.250 550 V C 2.346 178.371 176.094 -0.114 0.000 1.058 550 V CA 1.895 64.123 62.300 -0.121 0.000 1.064 550 V CB -0.478 31.282 31.823 -0.105 0.000 0.675 550 V HN 0.574 nan 8.190 nan 0.000 0.461 551 I N 0.339 120.818 120.570 -0.153 0.000 2.353 551 I HA -0.173 4.009 4.170 0.020 0.000 0.248 551 I C 2.639 178.694 176.117 -0.103 0.000 1.119 551 I CA 1.551 62.780 61.300 -0.118 0.000 1.417 551 I CB -0.448 37.475 38.000 -0.128 0.000 1.078 551 I HN 0.463 nan 8.210 nan 0.000 0.421 552 S N 0.561 116.175 115.700 -0.143 0.000 2.399 552 S HA -0.243 4.239 4.470 0.020 0.000 0.231 552 S C 1.863 176.444 174.600 -0.031 0.000 1.022 552 S CA 0.966 59.124 58.200 -0.070 0.000 0.983 552 S CB -0.554 62.615 63.200 -0.051 0.000 0.803 552 S HN 0.502 nan 8.310 nan 0.000 0.480 553 Q N 0.335 120.109 119.800 -0.044 0.000 2.500 553 Q HA 0.037 4.388 4.340 0.020 0.000 0.213 553 Q C 0.989 176.970 176.000 -0.030 0.000 0.974 553 Q CA 1.142 56.928 55.803 -0.028 0.000 0.918 553 Q CB -0.329 28.388 28.738 -0.035 0.000 0.980 553 Q HN 0.512 nan 8.270 nan 0.000 0.505 554 T N 0.510 115.041 114.554 -0.038 0.000 3.163 554 T HA 0.047 4.409 4.350 0.020 0.000 0.252 554 T C -0.170 174.512 174.700 -0.030 0.000 1.056 554 T CA -0.139 61.937 62.100 -0.041 0.000 0.947 554 T CB -0.321 68.515 68.868 -0.054 0.000 1.016 554 T HN 0.450 nan 8.240 nan 0.000 0.554 555 N N 2.104 120.794 118.700 -0.017 0.000 2.681 555 N HA -0.159 4.593 4.740 0.020 0.000 0.259 555 N C -1.132 174.375 175.510 -0.004 0.000 1.066 555 N CA 0.672 53.718 53.050 -0.007 0.000 0.717 555 N CB -0.424 38.058 38.487 -0.009 0.000 0.885 555 N HN 0.263 nan 8.380 nan 0.000 0.547 556 K N 1.478 121.879 120.400 0.002 0.000 2.498 556 K HA 0.333 4.665 4.320 0.020 0.000 0.254 556 K C -0.556 176.066 176.600 0.036 0.000 0.933 556 K CA -0.759 55.536 56.287 0.012 0.000 0.806 556 K CB 1.600 34.104 32.500 0.007 0.000 1.301 556 K HN 0.182 nan 8.250 nan 0.000 0.432 557 R N 1.612 122.148 120.500 0.060 0.000 2.210 557 R HA 0.273 4.625 4.340 0.020 0.000 0.338 557 R C -0.346 176.108 176.300 0.256 0.000 1.062 557 R CA -0.354 55.831 56.100 0.142 0.000 0.902 557 R CB 0.619 30.950 30.300 0.051 0.000 1.050 557 R HN 0.200 nan 8.270 nan 0.000 0.461 558 V N 5.257 125.295 119.914 0.207 0.000 2.435 558 V HA 0.336 4.468 4.120 0.020 0.000 0.290 558 V C -0.485 175.603 176.094 -0.010 0.000 1.030 558 V CA -0.947 61.388 62.300 0.059 0.000 0.881 558 V CB 1.603 33.350 31.823 -0.127 0.000 0.983 558 V HN 0.470 nan 8.190 nan 0.000 0.445 559 L N 5.730 126.745 121.223 -0.348 0.000 2.329 559 L HA 0.747 5.098 4.340 0.020 0.000 0.279 559 L C -0.963 175.804 176.870 -0.171 0.000 1.014 559 L CA -0.477 54.044 54.840 -0.532 0.000 0.814 559 L CB 1.586 42.898 42.059 -1.246 0.000 1.257 559 L HN 0.639 nan 8.230 nan 0.000 0.424 560 L N 6.334 127.566 121.223 0.014 0.000 2.325 560 L HA 0.627 4.978 4.340 0.020 0.000 0.281 560 L C -1.145 175.752 176.870 0.044 0.000 1.004 560 L CA -0.084 54.804 54.840 0.081 0.000 0.823 560 L CB 1.128 43.352 42.059 0.275 0.000 1.236 560 L HN 0.572 nan 8.230 nan 0.000 0.415 561 I N 4.330 124.924 120.570 0.041 0.000 2.321 561 I HA 0.271 4.453 4.170 0.020 0.000 0.291 561 I C -0.439 175.734 176.117 0.093 0.000 0.998 561 I CA -0.487 60.856 61.300 0.072 0.000 1.227 561 I CB 1.354 39.408 38.000 0.089 0.000 1.368 561 I HN 0.538 nan 8.210 nan 0.000 0.466 562 D N 5.810 126.266 120.400 0.093 0.000 2.422 562 D HA 0.158 4.810 4.640 0.020 0.000 0.227 562 D C 0.432 176.796 176.300 0.107 0.000 1.190 562 D CA -0.207 53.847 54.000 0.091 0.000 0.905 562 D CB 0.742 41.596 40.800 0.091 0.000 1.034 562 D HN 0.534 nan 8.370 nan 0.000 0.507 563 C N 2.387 121.754 119.300 0.111 0.000 2.576 563 C HA 0.072 4.543 4.460 0.020 0.000 0.267 563 C C 0.865 175.892 174.990 0.063 0.000 1.364 563 C CA -0.388 58.689 59.018 0.098 0.000 1.723 563 C CB -0.991 26.815 27.740 0.110 0.000 1.778 563 C HN 0.514 nan 8.230 nan 0.000 0.572 564 D N 0.738 121.184 120.400 0.075 0.000 2.517 564 D HA 0.168 4.820 4.640 0.020 0.000 0.220 564 D C 0.891 177.240 176.300 0.081 0.000 1.158 564 D CA 0.033 54.078 54.000 0.075 0.000 0.992 564 D CB 0.092 40.947 40.800 0.091 0.000 1.058 564 D HN 0.392 nan 8.370 nan 0.000 0.516 565 M N 1.591 121.225 119.600 0.058 0.000 2.628 565 M HA 0.072 4.564 4.480 0.020 0.000 0.232 565 M C 1.491 177.822 176.300 0.052 0.000 1.128 565 M CA 0.338 55.670 55.300 0.054 0.000 1.040 565 M CB 0.447 33.066 32.600 0.031 0.000 1.608 565 M HN 0.121 nan 8.290 nan 0.000 0.507 566 R N 0.339 120.874 120.500 0.058 0.000 2.084 566 R HA 0.121 4.473 4.340 0.020 0.000 0.209 566 R C 1.185 177.528 176.300 0.072 0.000 1.173 566 R CA 0.766 56.898 56.100 0.053 0.000 1.053 566 R CB 0.305 30.630 30.300 0.041 0.000 0.948 566 R HN 0.152 nan 8.270 nan 0.000 0.460 567 K N 0.248 120.706 120.400 0.096 0.000 2.469 567 K HA 0.216 4.548 4.320 0.020 0.000 0.204 567 K C 0.041 176.766 176.600 0.209 0.000 1.047 567 K CA -0.202 56.158 56.287 0.121 0.000 1.072 567 K CB 1.865 34.422 32.500 0.095 0.000 0.863 567 K HN 0.128 nan 8.250 nan 0.000 0.530 568 G N 1.112 110.033 108.800 0.201 0.000 2.321 568 G HA2 -0.068 3.904 3.960 0.020 0.000 0.237 568 G HA3 -0.068 3.904 3.960 0.020 0.000 0.237 568 G C 0.081 175.159 174.900 0.296 0.000 1.282 568 G CA 0.336 45.569 45.100 0.221 0.000 0.886 568 G HN 0.542 nan 8.290 nan 0.000 0.528 569 Y N -1.194 119.076 120.300 -0.050 0.000 2.888 569 Y HA 0.205 4.764 4.550 0.015 0.000 0.260 569 Y C 1.817 177.463 175.900 -0.423 0.000 1.113 569 Y CA 0.207 58.095 58.100 -0.353 0.000 1.237 569 Y CB -0.501 37.849 38.460 -0.185 0.000 1.307 569 Y HN 0.547 nan 8.280 nan 0.000 0.580 570 T N -2.198 112.071 114.554 -0.474 0.000 2.803 570 T HA -0.311 4.050 4.350 0.020 0.000 0.269 570 T C 1.653 176.217 174.700 -0.226 0.000 1.052 570 T CA 2.073 63.972 62.100 -0.336 0.000 1.136 570 T CB -0.895 67.884 68.868 -0.148 0.000 0.864 570 T HN 0.753 nan 8.240 nan 0.000 0.467 571 H N 1.317 120.360 119.070 -0.044 0.000 2.387 571 H HA 0.049 4.612 4.556 0.012 0.000 0.299 571 H C 1.896 177.226 175.328 0.004 0.000 1.090 571 H CA 1.526 57.560 56.048 -0.023 0.000 1.332 571 H CB -0.546 29.217 29.762 0.002 0.000 1.386 571 H HN 0.502 nan 8.280 nan 0.000 0.516 572 E N 0.538 120.552 120.200 -0.311 0.000 2.047 572 E HA -0.081 4.281 4.350 0.020 0.000 0.191 572 E C 2.372 178.963 176.600 -0.015 0.000 0.987 572 E CA 0.838 57.198 56.400 -0.068 0.000 0.799 572 E CB 0.035 29.713 29.700 -0.036 0.000 0.752 572 E HN 0.204 nan 8.360 nan 0.000 0.449 573 L N 0.515 121.704 121.223 -0.056 0.000 2.093 573 L HA -0.107 4.244 4.340 0.020 0.000 0.208 573 L C 1.771 178.624 176.870 -0.029 0.000 1.085 573 L CA 1.596 56.425 54.840 -0.019 0.000 0.755 573 L CB 0.016 42.016 42.059 -0.098 0.000 0.904 573 L HN 0.086 nan 8.230 nan 0.000 0.435 574 L N -0.624 120.554 121.223 -0.076 0.000 2.607 574 L HA 0.349 4.701 4.340 0.020 0.000 0.228 574 L C 0.950 177.768 176.870 -0.086 0.000 1.123 574 L CA 0.302 55.071 54.840 -0.118 0.000 0.890 574 L CB -0.518 41.387 42.059 -0.257 0.000 1.103 574 L HN 0.401 nan 8.230 nan 0.000 0.468 575 G N 1.261 110.044 108.800 -0.029 0.000 2.473 575 G HA2 -0.204 3.768 3.960 0.020 0.000 0.289 575 G HA3 -0.204 3.768 3.960 0.020 0.000 0.289 575 G C -0.121 174.777 174.900 -0.003 0.000 1.084 575 G CA 0.225 45.324 45.100 -0.003 0.000 1.215 575 G HN 0.216 nan 8.290 nan 0.000 0.527 576 T N 1.252 115.825 114.554 0.031 0.000 2.883 576 T HA 0.606 4.967 4.350 0.020 0.000 0.301 576 T C 0.202 174.943 174.700 0.070 0.000 1.158 576 T CA -0.464 61.657 62.100 0.036 0.000 1.007 576 T CB 1.477 70.355 68.868 0.017 0.000 1.186 576 T HN 0.717 nan 8.240 nan 0.000 0.499 577 N N 1.115 119.833 118.700 0.029 0.000 2.483 577 N HA 0.165 4.916 4.740 0.020 0.000 0.269 577 N C 0.057 175.533 175.510 -0.055 0.000 1.209 577 N CA -0.465 52.587 53.050 0.003 0.000 0.969 577 N CB 0.580 39.063 38.487 -0.006 0.000 1.173 577 N HN 0.466 nan 8.380 nan 0.000 0.475 578 N N -0.131 118.486 118.700 -0.138 0.000 2.268 578 N HA 0.073 4.824 4.740 0.020 0.000 0.204 578 N C -0.807 174.621 175.510 -0.136 0.000 1.124 578 N CA -0.274 52.621 53.050 -0.258 0.000 0.838 578 N CB 0.088 38.269 38.487 -0.509 0.000 0.994 578 N HN 0.360 nan 8.380 nan 0.000 0.489 579 V N 1.819 121.687 119.914 -0.077 0.000 2.655 579 V HA -0.002 4.130 4.120 0.020 0.000 0.300 579 V C 0.817 176.886 176.094 -0.042 0.000 1.044 579 V CA -0.307 61.963 62.300 -0.050 0.000 1.095 579 V CB 0.441 32.245 31.823 -0.032 0.000 0.952 579 V HN 0.571 nan 8.190 nan 0.000 0.485 580 N N 2.750 121.428 118.700 -0.036 0.000 2.714 580 N HA -0.144 4.608 4.740 0.020 0.000 0.253 580 N C 0.266 175.758 175.510 -0.029 0.000 1.024 580 N CA 0.848 53.879 53.050 -0.032 0.000 0.726 580 N CB -0.772 37.697 38.487 -0.031 0.000 0.908 580 N HN 1.050 nan 8.380 nan 0.000 0.542 581 G N -0.288 108.493 108.800 -0.031 0.000 2.535 581 G HA2 0.338 4.310 3.960 0.020 0.000 0.282 581 G HA3 0.338 4.310 3.960 0.020 0.000 0.282 581 G C 1.166 176.068 174.900 0.003 0.000 1.350 581 G CA -0.120 44.968 45.100 -0.020 0.000 1.039 581 G HN 0.337 nan 8.290 nan 0.000 0.509 582 L N 0.321 121.562 121.223 0.029 0.000 2.042 582 L HA -0.107 4.245 4.340 0.020 0.000 0.210 582 L C 2.961 179.859 176.870 0.047 0.000 1.076 582 L CA 2.778 57.653 54.840 0.060 0.000 0.749 582 L CB -0.790 41.330 42.059 0.101 0.000 0.893 582 L HN 0.559 nan 8.230 nan 0.000 0.432 583 S N -0.647 115.070 115.700 0.029 0.000 2.368 583 S HA -0.293 4.188 4.470 0.020 0.000 0.226 583 S C 1.893 176.499 174.600 0.011 0.000 1.044 583 S CA 1.932 60.142 58.200 0.018 0.000 1.062 583 S CB -0.376 62.828 63.200 0.007 0.000 0.931 583 S HN 0.660 nan 8.310 nan 0.000 0.440 584 E N 0.795 120.995 120.200 -0.001 0.000 2.047 584 E HA -0.002 4.360 4.350 0.020 0.000 0.191 584 E C 2.026 178.619 176.600 -0.011 0.000 0.987 584 E CA 1.432 57.827 56.400 -0.009 0.000 0.799 584 E CB -0.367 29.322 29.700 -0.018 0.000 0.752 584 E HN 0.623 nan 8.360 nan 0.000 0.449 585 I N 0.427 120.991 120.570 -0.010 0.000 2.208 585 I HA -0.293 3.889 4.170 0.020 0.000 0.245 585 I C 2.081 178.195 176.117 -0.004 0.000 1.097 585 I CA 1.103 62.390 61.300 -0.022 0.000 1.363 585 I CB -0.210 37.773 38.000 -0.028 0.000 1.051 585 I HN 0.091 nan 8.210 nan 0.000 0.413 586 L N 0.214 121.452 121.223 0.025 0.000 2.156 586 L HA -0.033 4.319 4.340 0.020 0.000 0.208 586 L C 0.881 177.764 176.870 0.022 0.000 1.095 586 L CA 0.756 55.622 54.840 0.043 0.000 0.770 586 L CB -0.117 41.983 42.059 0.069 0.000 0.914 586 L HN 0.331 nan 8.230 nan 0.000 0.439 587 I N -3.170 117.406 120.570 0.011 0.000 2.698 587 I HA 0.538 4.720 4.170 0.020 0.000 0.276 587 I C 0.292 176.407 176.117 -0.003 0.000 1.166 587 I CA -0.233 61.070 61.300 0.005 0.000 1.101 587 I CB 0.901 38.904 38.000 0.006 0.000 1.305 587 I HN -0.097 nan 8.210 nan 0.000 0.526 588 G N 4.343 113.138 108.800 -0.007 0.000 4.299 588 G HA2 0.417 4.389 3.960 0.020 0.000 0.290 588 G HA3 0.417 4.389 3.960 0.020 0.000 0.290 588 G C -0.221 174.669 174.900 -0.017 0.000 1.019 588 G CA -0.102 44.995 45.100 -0.006 0.000 0.790 588 G HN 0.425 nan 8.290 nan 0.000 0.452 589 Q N -0.536 119.250 119.800 -0.023 0.000 2.443 589 Q HA 0.495 4.847 4.340 0.020 0.000 0.258 589 Q C -0.418 175.558 176.000 -0.039 0.000 0.967 589 Q CA -0.227 55.554 55.803 -0.035 0.000 0.951 589 Q CB 1.742 30.461 28.738 -0.032 0.000 1.459 589 Q HN 0.427 nan 8.270 nan 0.000 0.415 590 G N 1.435 110.201 108.800 -0.056 0.000 4.882 590 G HA2 0.144 4.116 3.960 0.020 0.000 0.210 590 G HA3 0.144 4.116 3.960 0.020 0.000 0.210 590 G C -0.443 174.404 174.900 -0.089 0.000 0.811 590 G CA -0.103 44.962 45.100 -0.059 0.000 0.832 590 G HN 0.619 nan 8.290 nan 0.000 0.467 591 D N -0.403 119.934 120.400 -0.105 0.000 9.364 591 D HA -0.196 4.456 4.640 0.020 0.000 0.298 591 D C 1.451 177.598 176.300 -0.255 0.000 2.555 591 D CA 0.813 54.717 54.000 -0.159 0.000 2.291 591 D CB -0.023 40.693 40.800 -0.140 0.000 1.031 591 D HN 0.229 nan 8.370 nan 0.000 0.758 592 I N 2.273 122.632 120.570 -0.353 0.000 2.226 592 I HA -0.267 3.915 4.170 0.020 0.000 0.245 592 I C 2.322 177.750 176.117 -1.148 0.000 1.100 592 I CA 1.601 62.534 61.300 -0.612 0.000 1.374 592 I CB -0.421 37.273 38.000 -0.509 0.000 1.057 592 I HN 0.577 nan 8.210 nan 0.000 0.413 593 T N -0.952 113.079 114.554 -0.872 0.000 2.708 593 T HA -0.126 4.236 4.350 0.020 0.000 0.266 593 T C 1.189 175.698 174.700 -0.317 0.000 1.037 593 T CA 1.603 63.295 62.100 -0.679 0.000 1.146 593 T CB -0.791 67.928 68.868 -0.248 0.000 0.865 593 T HN 0.423 nan 8.240 nan 0.000 0.435 594 T N -0.243 114.180 114.554 -0.217 0.000 3.400 594 T HA 0.802 5.164 4.350 0.020 0.000 0.364 594 T C 0.648 175.283 174.700 -0.107 0.000 1.636 594 T CA -0.270 61.780 62.100 -0.082 0.000 1.211 594 T CB 0.856 69.701 68.868 -0.039 0.000 1.180 594 T HN 0.265 nan 8.240 nan 0.000 0.730 595 A N 1.979 124.732 122.820 -0.112 0.000 1.975 595 A HA 0.830 5.162 4.320 0.020 0.000 0.197 595 A C 1.412 179.029 177.584 0.056 0.000 1.537 595 A CA 0.159 52.150 52.037 -0.077 0.000 0.972 595 A CB -0.281 18.599 19.000 -0.198 0.000 1.019 595 A HN 0.944 nan 8.150 nan 0.000 0.488 596 A N 0.971 123.905 122.820 0.190 0.000 2.477 596 A HA 0.496 4.828 4.320 0.020 0.000 0.246 596 A C -0.087 177.585 177.584 0.147 0.000 1.078 596 A CA 0.195 52.373 52.037 0.236 0.000 0.770 596 A CB -0.093 19.178 19.000 0.452 0.000 1.011 596 A HN 0.406 nan 8.150 nan 0.000 0.494 597 K N 2.949 123.405 120.400 0.093 0.000 2.345 597 K HA 0.481 4.813 4.320 0.020 0.000 0.255 597 K C -2.988 173.631 176.600 0.031 0.000 0.934 597 K CA -1.809 54.508 56.287 0.051 0.000 0.801 597 K CB 1.957 34.468 32.500 0.019 0.000 1.137 597 K HN 0.378 nan 8.250 nan 0.000 0.424 598 P HA 0.023 nan 4.420 nan 0.000 0.275 598 P C -0.326 176.942 177.300 -0.054 0.000 1.227 598 P CA -0.302 62.803 63.100 0.009 0.000 0.781 598 P CB 0.798 32.516 31.700 0.030 0.000 0.906 599 T N -2.047 112.432 114.554 -0.126 0.000 2.884 599 T HA 0.237 4.599 4.350 0.020 0.000 0.277 599 T C 1.354 175.991 174.700 -0.106 0.000 0.976 599 T CA -0.151 61.828 62.100 -0.202 0.000 0.956 599 T CB 0.217 68.774 68.868 -0.518 0.000 1.113 599 T HN 0.293 nan 8.240 nan 0.000 0.554 600 S N -0.674 114.971 115.700 -0.092 0.000 2.547 600 S HA 0.054 4.536 4.470 0.020 0.000 0.235 600 S C 0.435 175.037 174.600 0.003 0.000 0.980 600 S CA 0.096 58.279 58.200 -0.028 0.000 0.941 600 S CB -0.948 62.243 63.200 -0.014 0.000 0.763 600 S HN 0.581 nan 8.310 nan 0.000 0.532 601 I N 1.967 122.540 120.570 0.006 0.000 2.354 601 I HA 0.550 4.732 4.170 0.020 0.000 0.292 601 I C 0.468 176.659 176.117 0.123 0.000 0.989 601 I CA -0.563 60.800 61.300 0.105 0.000 1.188 601 I CB 1.403 39.565 38.000 0.270 0.000 1.342 601 I HN 0.160 nan 8.210 nan 0.000 0.457 602 A N 5.180 128.062 122.820 0.104 0.000 2.445 602 A HA 0.329 4.660 4.320 0.020 0.000 0.242 602 A C 0.957 178.620 177.584 0.133 0.000 1.075 602 A CA -0.103 51.990 52.037 0.095 0.000 0.777 602 A CB -0.048 18.990 19.000 0.062 0.000 1.013 602 A HN 0.877 nan 8.150 nan 0.000 0.493 603 K N -1.471 119.005 120.400 0.126 0.000 3.274 603 K HA -0.194 4.137 4.320 0.020 0.000 0.305 603 K C -0.606 176.133 176.600 0.232 0.000 1.225 603 K CA 1.356 57.727 56.287 0.140 0.000 0.904 603 K CB -1.373 31.178 32.500 0.085 0.000 1.227 603 K HN 0.559 nan 8.250 nan 0.000 0.453 604 F N 2.192 122.175 119.950 0.054 0.000 2.434 604 F HA 0.379 4.926 4.527 0.034 0.000 0.355 604 F C -0.578 175.249 175.800 0.045 0.000 1.115 604 F CA -1.733 56.289 58.000 0.037 0.000 1.010 604 F CB 0.782 39.786 39.000 0.008 0.000 1.234 604 F HN -0.140 nan 8.300 nan 0.000 0.439 605 D N 5.166 125.762 120.400 0.327 0.000 2.228 605 D HA 0.523 5.175 4.640 0.020 0.000 0.247 605 D C -1.224 175.088 176.300 0.020 0.000 0.995 605 D CA -0.255 53.813 54.000 0.113 0.000 0.903 605 D CB 2.895 43.830 40.800 0.224 0.000 1.205 605 D HN 0.540 nan 8.370 nan 0.000 0.459 606 L N 0.724 121.923 121.223 -0.041 0.000 2.431 606 L HA 0.525 4.877 4.340 0.020 0.000 0.266 606 L C -1.550 175.328 176.870 0.014 0.000 0.978 606 L CA -0.487 54.334 54.840 -0.032 0.000 0.822 606 L CB 1.785 43.775 42.059 -0.115 0.000 1.310 606 L HN 0.337 nan 8.230 nan 0.000 0.409 607 I N 7.125 127.716 120.570 0.035 0.000 2.347 607 I HA 0.370 4.552 4.170 0.020 0.000 0.283 607 I C -2.024 174.126 176.117 0.055 0.000 1.058 607 I CA -1.723 59.608 61.300 0.051 0.000 1.202 607 I CB 1.205 39.248 38.000 0.072 0.000 1.386 607 I HN 0.501 nan 8.210 nan 0.000 0.475 608 P HA 0.120 nan 4.420 nan 0.000 0.275 608 P C 0.344 177.679 177.300 0.059 0.000 1.266 608 P CA -0.399 62.749 63.100 0.079 0.000 0.793 608 P CB 0.623 32.355 31.700 0.053 0.000 1.074 609 R N 0.057 120.611 120.500 0.091 0.000 2.105 609 R HA 0.084 4.436 4.340 0.020 0.000 0.239 609 R C 1.291 177.601 176.300 0.017 0.000 1.135 609 R CA 0.956 57.098 56.100 0.069 0.000 0.967 609 R CB -1.502 28.861 30.300 0.106 0.000 0.861 609 R HN 0.669 nan 8.270 nan 0.000 0.442 610 G N 0.269 109.041 108.800 -0.047 0.000 2.660 610 G HA2 -0.317 3.655 3.960 0.020 0.000 0.215 610 G HA3 -0.317 3.655 3.960 0.020 0.000 0.215 610 G C -1.276 173.591 174.900 -0.055 0.000 1.345 610 G CA -0.108 44.954 45.100 -0.063 0.000 0.877 610 G HN 0.450 nan 8.290 nan 0.000 0.549 611 Q N -0.541 119.236 119.800 -0.039 0.000 2.337 611 Q HA 0.384 4.736 4.340 0.020 0.000 0.270 611 Q C 0.821 176.820 176.000 -0.002 0.000 1.002 611 Q CA -0.357 55.433 55.803 -0.022 0.000 0.888 611 Q CB 0.784 29.511 28.738 -0.018 0.000 1.222 611 Q HN 0.698 nan 8.270 nan 0.000 0.400 612 V N 7.989 127.910 119.914 0.011 0.000 2.486 612 V HA -0.005 4.126 4.120 0.020 0.000 0.290 612 V C -1.681 174.420 176.094 0.012 0.000 0.991 612 V CA -0.500 61.812 62.300 0.020 0.000 1.142 612 V CB -0.259 31.581 31.823 0.028 0.000 0.926 612 V HN 0.752 nan 8.190 nan 0.000 0.472 613 P HA 0.354 nan 4.420 nan 0.000 0.278 613 P C -2.094 175.208 177.300 0.005 0.000 1.258 613 P CA -1.909 61.194 63.100 0.006 0.000 0.811 613 P CB 0.751 32.454 31.700 0.005 0.000 1.063 614 P HA -0.012 nan 4.420 nan 0.000 0.236 614 P C -0.040 177.259 177.300 -0.001 0.000 1.177 614 P CA 0.967 64.068 63.100 0.001 0.000 0.773 614 P CB 0.101 31.801 31.700 0.000 0.000 0.878 615 N N -0.949 117.749 118.700 -0.003 0.000 2.813 615 N HA 0.184 4.936 4.740 0.020 0.000 0.282 615 N C -2.496 173.007 175.510 -0.011 0.000 1.748 615 N CA -1.909 51.137 53.050 -0.006 0.000 0.860 615 N CB 0.787 39.270 38.487 -0.005 0.000 1.204 615 N HN -0.048 nan 8.380 nan 0.000 0.490 616 P HA -0.097 nan 4.420 nan 0.000 0.216 616 P C 1.495 178.768 177.300 -0.045 0.000 1.153 616 P CA 1.369 64.457 63.100 -0.021 0.000 0.844 616 P CB 0.209 31.902 31.700 -0.011 0.000 0.787 617 S N -0.118 115.558 115.700 -0.040 0.000 2.382 617 S HA -0.174 4.307 4.470 0.020 0.000 0.228 617 S C 1.840 176.409 174.600 -0.051 0.000 1.027 617 S CA 1.210 59.378 58.200 -0.052 0.000 0.991 617 S CB -1.254 61.924 63.200 -0.038 0.000 0.823 617 S HN 0.091 nan 8.310 nan 0.000 0.469 618 E N 1.684 121.865 120.200 -0.032 0.000 2.106 618 E HA 0.100 4.461 4.350 0.020 0.000 0.192 618 E C 2.036 178.625 176.600 -0.019 0.000 0.984 618 E CA 0.830 57.218 56.400 -0.020 0.000 0.806 618 E CB -0.486 29.207 29.700 -0.011 0.000 0.750 618 E HN 0.470 nan 8.360 nan 0.000 0.458 619 L N 0.012 121.220 121.223 -0.026 0.000 2.056 619 L HA -0.138 4.213 4.340 0.020 0.000 0.207 619 L C 2.158 179.005 176.870 -0.039 0.000 1.078 619 L CA 0.880 55.711 54.840 -0.016 0.000 0.749 619 L CB -0.369 41.685 42.059 -0.008 0.000 0.901 619 L HN 0.186 nan 8.230 nan 0.000 0.433 620 L N -1.233 119.907 121.223 -0.139 0.000 2.275 620 L HA -0.198 4.153 4.340 0.020 0.000 0.215 620 L C 2.475 179.246 176.870 -0.164 0.000 1.119 620 L CA 0.758 55.385 54.840 -0.356 0.000 0.790 620 L CB -0.291 41.486 42.059 -0.469 0.000 0.919 620 L HN 0.285 nan 8.230 nan 0.000 0.443 621 M N -0.147 119.423 119.600 -0.051 0.000 2.296 621 M HA -0.055 4.437 4.480 0.020 0.000 0.265 621 M C 1.500 177.844 176.300 0.074 0.000 1.064 621 M CA 0.505 55.819 55.300 0.023 0.000 1.109 621 M CB -0.085 32.520 32.600 0.009 0.000 1.396 621 M HN 0.321 nan 8.290 nan 0.000 0.430 622 S N 0.349 116.090 115.700 0.069 0.000 2.576 622 S HA -0.056 4.426 4.470 0.020 0.000 0.272 622 S C 1.026 175.692 174.600 0.110 0.000 1.352 622 S CA 0.147 58.395 58.200 0.081 0.000 1.021 622 S CB 0.486 63.725 63.200 0.066 0.000 0.887 622 S HN 0.609 nan 8.310 nan 0.000 0.542 623 E N 1.307 121.553 120.200 0.076 0.000 2.274 623 E HA -0.125 4.237 4.350 0.020 0.000 0.194 623 E C 1.977 178.598 176.600 0.034 0.000 0.996 623 E CA 0.472 56.909 56.400 0.061 0.000 0.840 623 E CB -0.217 29.511 29.700 0.047 0.000 0.772 623 E HN 0.740 nan 8.360 nan 0.000 0.491 624 R N 0.131 120.657 120.500 0.043 0.000 2.120 624 R HA -0.132 4.219 4.340 0.020 0.000 0.234 624 R C 1.833 178.149 176.300 0.027 0.000 1.123 624 R CA 1.325 57.440 56.100 0.024 0.000 0.975 624 R CB -0.403 29.914 30.300 0.028 0.000 0.866 624 R HN 0.299 nan 8.270 nan 0.000 0.446 625 F N 0.387 120.294 119.950 -0.072 0.000 2.113 625 F HA -0.025 4.512 4.527 0.018 0.000 0.297 625 F C 2.052 177.714 175.800 -0.229 0.000 1.103 625 F CA 1.473 59.407 58.000 -0.110 0.000 1.248 625 F CB -0.605 38.346 39.000 -0.081 0.000 0.999 625 F HN 0.089 nan 8.300 nan 0.000 0.475 626 A N -0.063 122.556 122.820 -0.336 0.000 1.933 626 A HA -0.206 4.126 4.320 0.020 0.000 0.218 626 A C 2.107 179.527 177.584 -0.273 0.000 1.175 626 A CA 1.900 53.624 52.037 -0.522 0.000 0.628 626 A CB -0.876 17.969 19.000 -0.259 0.000 0.814 626 A HN 0.568 nan 8.150 nan 0.000 0.444 627 E N -0.831 119.279 120.200 -0.150 0.000 2.051 627 E HA -0.190 4.172 4.350 0.020 0.000 0.192 627 E C 1.971 178.542 176.600 -0.049 0.000 0.991 627 E CA 1.269 57.629 56.400 -0.068 0.000 0.799 627 E CB -0.263 29.412 29.700 -0.043 0.000 0.748 627 E HN 0.536 nan 8.360 nan 0.000 0.449 628 L N 0.693 121.843 121.223 -0.123 0.000 2.017 628 L HA -0.167 4.185 4.340 0.020 0.000 0.208 628 L C 2.218 179.076 176.870 -0.021 0.000 1.073 628 L CA 1.463 56.267 54.840 -0.060 0.000 0.745 628 L CB -0.419 41.555 42.059 -0.142 0.000 0.894 628 L HN -0.048 nan 8.230 nan 0.000 0.432 629 V N 0.673 120.412 119.914 -0.292 0.000 2.332 629 V HA -0.325 3.807 4.120 0.020 0.000 0.248 629 V C 2.572 178.619 176.094 -0.079 0.000 1.055 629 V CA 2.118 64.271 62.300 -0.244 0.000 1.038 629 V CB -1.110 30.468 31.823 -0.409 0.000 0.651 629 V HN 0.692 nan 8.190 nan 0.000 0.450 630 N N -1.016 117.652 118.700 -0.053 0.000 2.120 630 N HA -0.252 4.500 4.740 0.020 0.000 0.188 630 N C 1.889 177.433 175.510 0.058 0.000 1.024 630 N CA 2.051 55.104 53.050 0.005 0.000 0.852 630 N CB -0.194 38.300 38.487 0.011 0.000 1.003 630 N HN 0.677 nan 8.380 nan 0.000 0.424 631 W N 1.930 123.197 121.300 -0.054 0.000 2.354 631 W HA -0.055 4.615 4.660 0.016 0.000 0.315 631 W C 2.500 179.036 176.519 0.028 0.000 1.206 631 W CA 2.511 59.846 57.345 -0.016 0.000 1.290 631 W CB -0.769 28.679 29.460 -0.019 0.000 1.152 631 W HN 0.152 nan 8.180 nan 0.000 0.489 632 A N 0.044 122.839 122.820 -0.042 0.000 1.903 632 A HA -0.331 4.001 4.320 0.020 0.000 0.219 632 A C 2.161 179.647 177.584 -0.162 0.000 1.191 632 A CA 2.857 54.768 52.037 -0.210 0.000 0.638 632 A CB -1.710 17.283 19.000 -0.012 0.000 0.823 632 A HN 0.414 nan 8.150 nan 0.000 0.451 633 S N -0.598 115.039 115.700 -0.105 0.000 2.359 633 S HA -0.212 4.269 4.470 0.020 0.000 0.224 633 S C 2.038 176.574 174.600 -0.107 0.000 1.035 633 S CA 1.929 60.083 58.200 -0.077 0.000 1.018 633 S CB -0.315 62.855 63.200 -0.051 0.000 0.876 633 S HN 0.633 nan 8.310 nan 0.000 0.448 634 K N 0.403 120.709 120.400 -0.157 0.000 2.062 634 K HA 0.037 4.368 4.320 0.020 0.000 0.205 634 K C 1.774 178.221 176.600 -0.255 0.000 1.051 634 K CA 1.636 57.822 56.287 -0.169 0.000 0.941 634 K CB -0.268 32.152 32.500 -0.134 0.000 0.719 634 K HN 0.361 nan 8.250 nan 0.000 0.440 635 N N -0.908 117.523 118.700 -0.448 0.000 2.446 635 N HA 0.001 4.753 4.740 0.020 0.000 0.179 635 N C -0.466 174.673 175.510 -0.618 0.000 1.054 635 N CA 0.628 53.326 53.050 -0.588 0.000 0.905 635 N CB 0.242 38.125 38.487 -1.006 0.000 0.973 635 N HN 0.089 nan 8.380 nan 0.000 0.448 636 Y N -0.520 119.603 120.300 -0.295 0.000 2.562 636 Y HA 0.268 4.828 4.550 0.017 0.000 0.343 636 Y C 0.783 176.607 175.900 -0.127 0.000 1.025 636 Y CA -1.110 56.880 58.100 -0.184 0.000 1.082 636 Y CB 1.441 39.798 38.460 -0.171 0.000 1.264 636 Y HN -0.166 nan 8.280 nan 0.000 0.478 637 D N 0.699 121.148 120.400 0.082 0.000 2.123 637 D HA -0.017 4.635 4.640 0.020 0.000 0.200 637 D C -0.345 175.974 176.300 0.031 0.000 0.976 637 D CA 1.660 55.680 54.000 0.033 0.000 0.831 637 D CB 0.417 41.235 40.800 0.031 0.000 0.974 637 D HN 0.228 nan 8.370 nan 0.000 0.469 638 L N 0.003 121.254 121.223 0.046 0.000 2.445 638 L HA 0.290 4.642 4.340 0.020 0.000 0.262 638 L C -1.327 175.522 176.870 -0.035 0.000 0.974 638 L CA -0.602 54.236 54.840 -0.004 0.000 0.822 638 L CB 2.909 44.955 42.059 -0.021 0.000 1.339 638 L HN -0.349 nan 8.230 nan 0.000 0.409 639 V N 4.641 124.521 119.914 -0.057 0.000 2.409 639 V HA 0.511 4.643 4.120 0.020 0.000 0.291 639 V C -0.625 175.429 176.094 -0.065 0.000 1.020 639 V CA -0.539 61.708 62.300 -0.089 0.000 0.848 639 V CB 1.613 33.386 31.823 -0.082 0.000 0.990 639 V HN 0.426 nan 8.190 nan 0.000 0.430 640 L N 6.039 127.222 121.223 -0.066 0.000 2.313 640 L HA 0.612 4.963 4.340 0.020 0.000 0.283 640 L C -0.429 176.439 176.870 -0.003 0.000 1.013 640 L CA 0.045 54.860 54.840 -0.041 0.000 0.816 640 L CB 1.689 43.711 42.059 -0.061 0.000 1.236 640 L HN 0.505 nan 8.230 nan 0.000 0.419 641 I N 2.345 122.928 120.570 0.022 0.000 2.382 641 I HA 0.256 4.438 4.170 0.020 0.000 0.285 641 I C -0.672 175.482 176.117 0.063 0.000 1.007 641 I CA -0.647 60.692 61.300 0.066 0.000 1.142 641 I CB 1.627 39.700 38.000 0.122 0.000 1.289 641 I HN 0.478 nan 8.210 nan 0.000 0.453 642 D N 5.471 125.909 120.400 0.064 0.000 2.277 642 D HA 0.349 5.001 4.640 0.020 0.000 0.249 642 D C -0.155 176.190 176.300 0.075 0.000 1.134 642 D CA 0.107 54.141 54.000 0.057 0.000 0.863 642 D CB 1.071 41.895 40.800 0.040 0.000 1.143 642 D HN 0.619 nan 8.370 nan 0.000 0.458 643 T N 0.973 115.574 114.554 0.078 0.000 2.930 643 T HA 0.759 5.121 4.350 0.020 0.000 0.290 643 T C -2.691 172.059 174.700 0.083 0.000 1.052 643 T CA -2.056 60.094 62.100 0.084 0.000 1.017 643 T CB 1.693 70.621 68.868 0.099 0.000 1.137 643 T HN 0.092 nan 8.240 nan 0.000 0.511 644 P HA 0.368 nan 4.420 nan 0.000 0.276 644 P C -2.631 174.715 177.300 0.076 0.000 1.252 644 P CA -1.761 61.382 63.100 0.071 0.000 0.802 644 P CB -0.697 31.035 31.700 0.054 0.000 1.035 645 P HA 0.023 nan 4.420 nan 0.000 0.268 645 P C 0.829 178.158 177.300 0.048 0.000 1.204 645 P CA -0.007 63.135 63.100 0.071 0.000 0.768 645 P CB 0.534 32.268 31.700 0.057 0.000 0.842 646 I N 3.641 124.246 120.570 0.058 0.000 2.286 646 I HA -0.222 3.960 4.170 0.020 0.000 0.248 646 I C 1.807 177.881 176.117 -0.071 0.000 1.115 646 I CA 1.560 62.835 61.300 -0.041 0.000 1.392 646 I CB -0.609 37.310 38.000 -0.135 0.000 1.065 646 I HN 0.206 nan 8.210 nan 0.000 0.418 647 L N -0.065 121.141 121.223 -0.028 0.000 2.478 647 L HA 0.096 4.448 4.340 0.020 0.000 0.223 647 L C 2.218 179.075 176.870 -0.022 0.000 1.140 647 L CA 1.449 56.271 54.840 -0.029 0.000 0.842 647 L CB -1.098 40.956 42.059 -0.009 0.000 0.953 647 L HN 0.315 nan 8.230 nan 0.000 0.452 648 A N -1.270 121.543 122.820 -0.011 0.000 1.920 648 A HA 0.370 4.701 4.320 0.020 0.000 0.209 648 A C 0.662 178.238 177.584 -0.014 0.000 1.229 648 A CA 0.929 52.963 52.037 -0.006 0.000 0.671 648 A CB 0.134 19.139 19.000 0.009 0.000 0.886 648 A HN 0.084 nan 8.150 nan 0.000 0.461 649 V N -4.222 115.682 119.914 -0.017 0.000 3.007 649 V HA 0.602 4.734 4.120 0.020 0.000 0.311 649 V C 0.706 176.775 176.094 -0.042 0.000 1.120 649 V CA 0.274 62.560 62.300 -0.023 0.000 0.980 649 V CB 1.017 32.834 31.823 -0.010 0.000 1.033 649 V HN 0.210 nan 8.190 nan 0.000 0.429 650 T N 0.550 115.074 114.554 -0.050 0.000 3.007 650 T HA -0.107 4.254 4.350 0.020 0.000 0.270 650 T C 1.153 175.819 174.700 -0.056 0.000 1.107 650 T CA 2.203 64.262 62.100 -0.068 0.000 1.118 650 T CB -0.569 68.263 68.868 -0.061 0.000 0.889 650 T HN 0.967 nan 8.240 nan 0.000 0.506 651 D N 1.726 122.103 120.400 -0.038 0.000 2.268 651 D HA -0.199 4.453 4.640 0.020 0.000 0.189 651 D C 2.234 178.528 176.300 -0.010 0.000 1.010 651 D CA 1.828 55.806 54.000 -0.036 0.000 0.862 651 D CB -0.796 39.990 40.800 -0.024 0.000 0.943 651 D HN 0.566 nan 8.370 nan 0.000 0.451 652 A N 0.235 123.081 122.820 0.045 0.000 2.019 652 A HA 0.075 4.406 4.320 0.020 0.000 0.219 652 A C 2.200 179.923 177.584 0.232 0.000 1.164 652 A CA 1.931 54.062 52.037 0.156 0.000 0.644 652 A CB -0.579 18.580 19.000 0.265 0.000 0.805 652 A HN 0.266 nan 8.150 nan 0.000 0.449 653 A N -0.449 122.414 122.820 0.072 0.000 2.119 653 A HA 0.143 4.475 4.320 0.020 0.000 0.216 653 A C 1.952 179.566 177.584 0.050 0.000 1.152 653 A CA 1.055 53.120 52.037 0.047 0.000 0.708 653 A CB -0.413 18.496 19.000 -0.151 0.000 0.805 653 A HN 0.510 nan 8.150 nan 0.000 0.460 654 I N -0.931 119.648 120.570 0.016 0.000 2.270 654 I HA -0.120 4.062 4.170 0.020 0.000 0.239 654 I C 2.261 178.396 176.117 0.029 0.000 1.080 654 I CA 0.763 62.059 61.300 -0.008 0.000 1.383 654 I CB -0.541 37.424 38.000 -0.059 0.000 1.097 654 I HN 0.088 nan 8.210 nan 0.000 0.420 655 V N 1.625 121.560 119.914 0.035 0.000 2.324 655 V HA -0.274 3.857 4.120 0.020 0.000 0.250 655 V C 2.676 178.920 176.094 0.250 0.000 1.060 655 V CA 2.259 64.677 62.300 0.197 0.000 1.042 655 V CB -1.754 30.157 31.823 0.146 0.000 0.650 655 V HN 0.632 nan 8.190 nan 0.000 0.450 656 G N 0.075 108.962 108.800 0.145 0.000 2.545 656 G HA2 -0.344 3.628 3.960 0.020 0.000 0.222 656 G HA3 -0.344 3.628 3.960 0.020 0.000 0.222 656 G C 1.680 176.583 174.900 0.005 0.000 1.126 656 G CA 1.271 46.429 45.100 0.097 0.000 0.754 656 G HN 0.491 nan 8.290 nan 0.000 0.583 657 R N -0.554 119.880 120.500 -0.109 0.000 2.117 657 R HA -0.116 4.236 4.340 0.020 0.000 0.243 657 R C 2.312 178.438 176.300 -0.290 0.000 1.143 657 R CA 1.793 57.732 56.100 -0.268 0.000 0.968 657 R CB -0.465 29.555 30.300 -0.466 0.000 0.863 657 R HN 0.629 nan 8.270 nan 0.000 0.444 658 H N -0.722 118.421 119.070 0.122 0.000 2.482 658 H HA 0.070 4.638 4.556 0.020 0.000 0.286 658 H C 0.855 176.208 175.328 0.043 0.000 1.017 658 H CA 0.402 56.503 56.048 0.088 0.000 1.322 658 H CB 0.042 29.874 29.762 0.116 0.000 1.426 658 H HN 0.050 nan 8.280 nan 0.000 0.546 659 V N 0.110 120.094 119.914 0.118 0.000 3.003 659 V HA 0.389 4.520 4.120 0.020 0.000 0.305 659 V C 1.293 177.387 176.094 -0.001 0.000 1.078 659 V CA 0.293 62.622 62.300 0.048 0.000 1.083 659 V CB 1.438 33.281 31.823 0.034 0.000 1.039 659 V HN 0.314 nan 8.190 nan 0.000 0.481 660 G N 2.036 110.821 108.800 -0.025 0.000 2.833 660 G HA2 0.338 4.310 3.960 0.020 0.000 0.210 660 G HA3 0.338 4.310 3.960 0.020 0.000 0.210 660 G C 0.476 175.332 174.900 -0.074 0.000 1.139 660 G CA 0.635 45.708 45.100 -0.046 0.000 0.771 660 G HN 0.843 nan 8.290 nan 0.000 0.535 661 T N 0.627 115.129 114.554 -0.087 0.000 2.921 661 T HA 0.545 4.907 4.350 0.020 0.000 0.297 661 T C -1.018 173.599 174.700 -0.140 0.000 1.013 661 T CA -0.315 61.711 62.100 -0.123 0.000 0.990 661 T CB 2.176 70.964 68.868 -0.135 0.000 1.023 661 T HN -0.064 nan 8.240 nan 0.000 0.447 662 T N 3.517 117.960 114.554 -0.184 0.000 2.824 662 T HA 0.697 5.059 4.350 0.020 0.000 0.282 662 T C -0.998 173.555 174.700 -0.246 0.000 0.993 662 T CA -0.642 61.320 62.100 -0.231 0.000 0.967 662 T CB 1.210 69.876 68.868 -0.337 0.000 0.960 662 T HN 0.203 nan 8.240 nan 0.000 0.441 663 L N 2.647 123.744 121.223 -0.210 0.000 2.381 663 L HA 0.663 5.014 4.340 0.020 0.000 0.268 663 L C -0.588 176.211 176.870 -0.119 0.000 0.997 663 L CA -0.659 54.077 54.840 -0.174 0.000 0.818 663 L CB 2.103 44.070 42.059 -0.153 0.000 1.310 663 L HN 0.671 nan 8.230 nan 0.000 0.416 664 M N 2.971 122.528 119.600 -0.071 0.000 2.311 664 M HA 0.601 5.092 4.480 0.020 0.000 0.325 664 M C -1.332 174.989 176.300 0.034 0.000 1.061 664 M CA -0.688 54.606 55.300 -0.010 0.000 0.957 664 M CB 1.634 34.240 32.600 0.010 0.000 1.646 664 M HN 0.281 nan 8.290 nan 0.000 0.434 665 V N 3.789 123.736 119.914 0.055 0.000 2.567 665 V HA 0.832 4.964 4.120 0.020 0.000 0.289 665 V C -0.113 176.023 176.094 0.070 0.000 1.049 665 V CA -0.541 61.801 62.300 0.069 0.000 0.969 665 V CB 1.293 33.166 31.823 0.083 0.000 0.995 665 V HN 0.911 nan 8.190 nan 0.000 0.471 666 A N 4.551 127.411 122.820 0.067 0.000 2.398 666 A HA 0.703 5.035 4.320 0.020 0.000 0.301 666 A C -0.431 177.188 177.584 0.058 0.000 1.041 666 A CA -0.805 51.266 52.037 0.057 0.000 0.711 666 A CB 1.192 20.222 19.000 0.049 0.000 1.240 666 A HN 0.804 nan 8.150 nan 0.000 0.420 667 R N 2.098 122.627 120.500 0.049 0.000 2.438 667 R HA 0.277 4.628 4.340 0.020 0.000 0.287 667 R C 0.736 177.073 176.300 0.060 0.000 1.077 667 R CA -0.320 55.815 56.100 0.059 0.000 1.034 667 R CB 0.216 30.544 30.300 0.047 0.000 0.993 667 R HN 0.858 nan 8.270 nan 0.000 0.459 668 Y N 4.008 124.274 120.300 -0.057 0.000 1.791 668 Y HA -0.335 4.226 4.550 0.019 0.000 0.180 668 Y C 1.369 177.214 175.900 -0.091 0.000 0.921 668 Y CA 2.539 60.564 58.100 -0.124 0.000 0.869 668 Y CB -0.494 37.811 38.460 -0.258 0.000 0.820 668 Y HN 0.697 nan 8.280 nan 0.000 0.600 669 A N -0.839 121.681 122.820 -0.500 0.000 2.412 669 A HA 0.376 4.708 4.320 0.020 0.000 0.253 669 A C 1.280 178.771 177.584 -0.155 0.000 1.334 669 A CA 0.643 52.402 52.037 -0.463 0.000 0.929 669 A CB -0.776 18.033 19.000 -0.320 0.000 0.983 669 A HN 0.356 nan 8.150 nan 0.000 0.508 670 V N -0.678 119.180 119.914 -0.094 0.000 2.870 670 V HA 0.032 4.163 4.120 0.020 0.000 0.232 670 V C 0.710 176.780 176.094 -0.041 0.000 1.161 670 V CA 0.380 62.657 62.300 -0.039 0.000 1.204 670 V CB -0.619 31.204 31.823 -0.000 0.000 1.003 670 V HN 0.533 nan 8.190 nan 0.000 0.499 671 N N 1.350 120.032 118.700 -0.031 0.000 2.492 671 N HA 0.308 5.059 4.740 0.020 0.000 0.260 671 N C 0.036 175.521 175.510 -0.042 0.000 1.215 671 N CA 0.295 53.332 53.050 -0.022 0.000 0.923 671 N CB 0.774 39.262 38.487 0.000 0.000 1.092 671 N HN 0.578 nan 8.380 nan 0.000 0.448 672 T N -0.727 113.805 114.554 -0.036 0.000 2.927 672 T HA 0.194 4.556 4.350 0.020 0.000 0.281 672 T C 1.036 175.705 174.700 -0.051 0.000 0.998 672 T CA -0.855 61.215 62.100 -0.049 0.000 1.019 672 T CB 0.998 69.841 68.868 -0.042 0.000 1.061 672 T HN 0.333 nan 8.240 nan 0.000 0.518 673 L N 1.052 122.229 121.223 -0.077 0.000 2.083 673 L HA 0.097 4.448 4.340 0.020 0.000 0.209 673 L C 2.597 179.423 176.870 -0.074 0.000 1.083 673 L CA 1.833 56.611 54.840 -0.105 0.000 0.752 673 L CB -0.864 41.072 42.059 -0.205 0.000 0.899 673 L HN 0.877 nan 8.230 nan 0.000 0.433 674 K N -0.486 119.880 120.400 -0.058 0.000 2.026 674 K HA -0.219 4.112 4.320 0.020 0.000 0.208 674 K C 2.039 178.629 176.600 -0.016 0.000 1.048 674 K CA 1.874 58.142 56.287 -0.032 0.000 0.929 674 K CB -0.117 32.368 32.500 -0.026 0.000 0.713 674 K HN 0.475 nan 8.250 nan 0.000 0.439 675 E N -0.080 120.110 120.200 -0.015 0.000 2.070 675 E HA -0.207 4.155 4.350 0.020 0.000 0.197 675 E C 1.968 178.575 176.600 0.012 0.000 1.004 675 E CA 1.646 58.044 56.400 -0.003 0.000 0.805 675 E CB 0.001 29.699 29.700 -0.003 0.000 0.744 675 E HN 0.092 nan 8.360 nan 0.000 0.451 676 V N 1.424 121.345 119.914 0.011 0.000 2.287 676 V HA -0.274 3.858 4.120 0.020 0.000 0.248 676 V C 2.088 178.207 176.094 0.043 0.000 1.053 676 V CA 1.951 64.270 62.300 0.032 0.000 1.027 676 V CB -0.482 31.354 31.823 0.021 0.000 0.646 676 V HN 0.267 nan 8.190 nan 0.000 0.447 677 E N -0.158 120.056 120.200 0.023 0.000 2.077 677 E HA -0.188 4.173 4.350 0.020 0.000 0.193 677 E C 2.299 178.920 176.600 0.036 0.000 0.989 677 E CA 1.814 58.234 56.400 0.034 0.000 0.800 677 E CB -0.316 29.397 29.700 0.021 0.000 0.746 677 E HN 0.603 nan 8.360 nan 0.000 0.452 678 T N 0.826 115.392 114.554 0.020 0.000 2.708 678 T HA -0.139 4.223 4.350 0.020 0.000 0.266 678 T C 2.177 176.881 174.700 0.007 0.000 1.037 678 T CA 1.427 63.532 62.100 0.007 0.000 1.146 678 T CB -0.210 68.656 68.868 -0.004 0.000 0.865 678 T HN 0.058 nan 8.240 nan 0.000 0.435 679 S N 1.507 117.225 115.700 0.029 0.000 2.353 679 S HA -0.062 4.420 4.470 0.020 0.000 0.222 679 S C 1.979 176.660 174.600 0.135 0.000 1.035 679 S CA 0.836 59.068 58.200 0.053 0.000 1.025 679 S CB -0.540 62.731 63.200 0.119 0.000 0.902 679 S HN 0.158 nan 8.310 nan 0.000 0.440 680 L N 1.902 123.232 121.223 0.178 0.000 2.127 680 L HA -0.058 4.294 4.340 0.020 0.000 0.211 680 L C 2.459 179.423 176.870 0.156 0.000 1.089 680 L CA 1.406 56.374 54.840 0.213 0.000 0.757 680 L CB -1.735 40.402 42.059 0.130 0.000 0.899 680 L HN 0.230 nan 8.230 nan 0.000 0.434 681 S N -0.746 115.000 115.700 0.077 0.000 2.348 681 S HA -0.136 4.345 4.470 0.020 0.000 0.221 681 S C 1.966 176.570 174.600 0.006 0.000 1.033 681 S CA 0.776 59.000 58.200 0.039 0.000 1.010 681 S CB -0.157 63.053 63.200 0.017 0.000 0.891 681 S HN 0.382 nan 8.310 nan 0.000 0.442 682 R N 0.412 120.872 120.500 -0.067 0.000 2.133 682 R HA -0.106 4.245 4.340 0.020 0.000 0.247 682 R C 1.967 178.140 176.300 -0.212 0.000 1.151 682 R CA 1.361 57.353 56.100 -0.179 0.000 0.971 682 R CB -0.928 29.194 30.300 -0.297 0.000 0.866 682 R HN 0.449 nan 8.270 nan 0.000 0.447 683 F N 1.449 121.398 119.950 -0.001 0.000 2.113 683 F HA -0.125 4.413 4.527 0.019 0.000 0.297 683 F C 2.522 178.319 175.800 -0.006 0.000 1.103 683 F CA 0.947 58.944 58.000 -0.004 0.000 1.248 683 F CB -0.099 38.899 39.000 -0.003 0.000 0.999 683 F HN -0.071 nan 8.300 nan 0.000 0.475 684 E N 0.097 120.401 120.200 0.174 0.000 2.204 684 E HA -0.233 4.128 4.350 0.020 0.000 0.194 684 E C 1.941 178.575 176.600 0.056 0.000 0.989 684 E CA 0.730 57.189 56.400 0.098 0.000 0.824 684 E CB -0.674 29.072 29.700 0.076 0.000 0.756 684 E HN 0.517 nan 8.360 nan 0.000 0.477 685 Q N 0.451 120.271 119.800 0.033 0.000 2.224 685 Q HA -0.095 4.256 4.340 0.020 0.000 0.203 685 Q C 0.369 176.372 176.000 0.005 0.000 0.970 685 Q CA 0.999 56.806 55.803 0.007 0.000 0.865 685 Q CB 0.149 28.877 28.738 -0.018 0.000 0.922 685 Q HN 0.110 nan 8.270 nan 0.000 0.445 686 N N -1.166 117.545 118.700 0.018 0.000 2.234 686 N HA 0.179 4.930 4.740 0.020 0.000 0.227 686 N C -0.082 175.454 175.510 0.044 0.000 1.151 686 N CA 0.670 53.733 53.050 0.021 0.000 0.865 686 N CB 1.270 39.760 38.487 0.006 0.000 1.066 686 N HN 0.270 nan 8.380 nan 0.000 0.515 687 G N 0.805 109.633 108.800 0.048 0.000 2.225 687 G HA2 -0.296 3.675 3.960 0.020 0.000 0.267 687 G HA3 -0.296 3.675 3.960 0.020 0.000 0.267 687 G C -0.175 174.754 174.900 0.049 0.000 1.024 687 G CA 0.068 45.192 45.100 0.040 0.000 0.784 687 G HN 0.371 nan 8.290 nan 0.000 0.507 688 I N 1.491 122.119 120.570 0.098 0.000 2.306 688 I HA 0.313 4.495 4.170 0.020 0.000 0.288 688 I C -2.080 174.059 176.117 0.035 0.000 1.036 688 I CA -2.467 58.883 61.300 0.083 0.000 1.221 688 I CB 1.680 39.788 38.000 0.181 0.000 1.385 688 I HN -0.144 nan 8.210 nan 0.000 0.472 689 P HA 0.140 nan 4.420 nan 0.000 0.276 689 P C -0.662 176.572 177.300 -0.111 0.000 1.235 689 P CA -0.226 62.851 63.100 -0.038 0.000 0.772 689 P CB 0.910 32.590 31.700 -0.034 0.000 0.871 690 V N 4.928 124.776 119.914 -0.110 0.000 2.333 690 V HA 0.154 4.285 4.120 0.020 0.000 0.274 690 V C 1.605 177.634 176.094 -0.109 0.000 1.028 690 V CA -0.226 61.971 62.300 -0.172 0.000 0.851 690 V CB 1.172 32.881 31.823 -0.190 0.000 1.000 690 V HN 0.443 nan 8.190 nan 0.000 0.456 691 K N 3.818 124.123 120.400 -0.159 0.000 2.097 691 K HA 0.103 4.435 4.320 0.020 0.000 0.206 691 K C 0.792 177.344 176.600 -0.080 0.000 1.049 691 K CA 1.521 57.711 56.287 -0.161 0.000 0.933 691 K CB -0.139 32.161 32.500 -0.333 0.000 0.717 691 K HN 0.953 nan 8.250 nan 0.000 0.442 692 G N -2.388 106.349 108.800 -0.105 0.000 2.428 692 G HA2 0.402 4.374 3.960 0.020 0.000 0.304 692 G HA3 0.402 4.374 3.960 0.020 0.000 0.304 692 G C -1.834 173.099 174.900 0.054 0.000 1.303 692 G CA -0.578 44.580 45.100 0.095 0.000 0.825 692 G HN -0.108 nan 8.290 nan 0.000 0.484 693 V N 0.169 120.162 119.914 0.131 0.000 2.628 693 V HA 0.615 4.747 4.120 0.020 0.000 0.306 693 V C -0.555 175.611 176.094 0.119 0.000 1.045 693 V CA -0.575 61.782 62.300 0.094 0.000 0.905 693 V CB 1.622 33.495 31.823 0.083 0.000 0.997 693 V HN 0.593 nan 8.190 nan 0.000 0.436 694 I N 4.614 125.239 120.570 0.092 0.000 2.354 694 I HA 0.385 4.567 4.170 0.020 0.000 0.292 694 I C -0.279 175.887 176.117 0.081 0.000 0.989 694 I CA -0.086 61.273 61.300 0.098 0.000 1.188 694 I CB 1.504 39.559 38.000 0.090 0.000 1.342 694 I HN 0.390 nan 8.210 nan 0.000 0.457 695 L N 6.562 127.827 121.223 0.071 0.000 2.282 695 L HA 0.328 4.680 4.340 0.020 0.000 0.287 695 L C -0.047 176.841 176.870 0.031 0.000 1.075 695 L CA -0.190 54.683 54.840 0.054 0.000 0.839 695 L CB 0.217 42.302 42.059 0.043 0.000 1.219 695 L HN 0.605 nan 8.230 nan 0.000 0.434 696 N N 0.882 119.613 118.700 0.052 0.000 2.476 696 N HA 0.225 4.976 4.740 0.020 0.000 0.275 696 N C 0.243 175.761 175.510 0.012 0.000 1.190 696 N CA -0.012 53.064 53.050 0.043 0.000 0.977 696 N CB 1.282 39.817 38.487 0.080 0.000 1.200 696 N HN 0.414 nan 8.380 nan 0.000 0.515 697 S N -0.355 115.328 115.700 -0.027 0.000 3.614 697 S HA -0.167 4.314 4.470 0.020 0.000 0.360 697 S C 0.044 174.622 174.600 -0.036 0.000 1.023 697 S CA 0.186 58.379 58.200 -0.013 0.000 1.114 697 S CB -1.824 61.397 63.200 0.034 0.000 0.907 697 S HN 0.442 nan 8.310 nan 0.000 0.470 698 I N 1.951 122.320 120.570 -0.335 0.000 2.575 698 I HA 0.455 4.637 4.170 0.020 0.000 0.285 698 I C 0.493 176.169 176.117 -0.735 0.000 1.085 698 I CA -0.100 60.622 61.300 -0.963 0.000 1.403 698 I CB 0.547 37.761 38.000 -1.309 0.000 1.409 698 I HN 0.369 nan 8.210 nan 0.000 0.557 699 F N 3.090 122.595 119.950 -0.741 0.000 2.603 699 F HA 0.699 5.237 4.527 0.019 0.000 0.317 699 F C -0.396 175.235 175.800 -0.281 0.000 1.066 699 F CA -1.380 56.410 58.000 -0.350 0.000 0.941 699 F CB 0.892 39.814 39.000 -0.130 0.000 1.291 699 F HN 0.227 nan 8.300 nan 0.000 0.472 700 R N 1.359 121.946 120.500 0.145 0.000 2.490 700 R HA 0.534 4.886 4.340 0.020 0.000 0.278 700 R C 0.112 176.477 176.300 0.107 0.000 1.069 700 R CA -0.489 55.678 56.100 0.113 0.000 1.080 700 R CB 1.444 31.824 30.300 0.134 0.000 1.030 700 R HN 0.853 nan 8.270 nan 0.000 0.491 701 R N 0.858 121.330 120.500 -0.047 0.000 2.306 701 R HA 0.291 4.643 4.340 0.020 0.000 0.183 701 R C -0.237 176.030 176.300 -0.055 0.000 0.937 701 R CA 0.238 56.262 56.100 -0.126 0.000 1.118 701 R CB 0.586 30.552 30.300 -0.557 0.000 1.224 701 R HN 0.542 nan 8.270 nan 0.000 0.597 702 A N 1.024 123.845 122.820 0.002 0.000 2.355 702 A HA 0.526 4.858 4.320 0.020 0.000 0.317 702 A C -0.479 177.160 177.584 0.091 0.000 1.094 702 A CA -0.527 51.579 52.037 0.115 0.000 0.764 702 A CB 1.404 20.579 19.000 0.293 0.000 1.230 702 A HN 0.172 nan 8.150 nan 0.000 0.448 703 S N 1.811 117.538 115.700 0.044 0.000 2.128 703 S HA 0.490 4.972 4.470 0.020 0.000 0.157 703 S C 0.740 175.302 174.600 -0.064 0.000 1.650 703 S CA 0.279 58.488 58.200 0.015 0.000 1.269 703 S CB 0.443 63.650 63.200 0.012 0.000 1.227 703 S HN 1.550 nan 8.310 nan 0.000 0.405 704 A N 1.683 124.437 122.820 -0.111 0.000 1.877 704 A HA 0.145 4.476 4.320 0.020 0.000 0.216 704 A C 0.880 178.006 177.584 -0.763 0.000 1.186 704 A CA 1.154 52.961 52.037 -0.383 0.000 0.620 704 A CB -0.552 18.283 19.000 -0.276 0.000 0.822 704 A HN 0.927 nan 8.150 nan 0.000 0.443 705 Y N -2.582 117.784 120.300 0.110 0.000 2.830 705 Y HA 0.365 4.926 4.550 0.019 0.000 0.248 705 Y C 0.335 176.314 175.900 0.132 0.000 1.119 705 Y CA -0.129 58.047 58.100 0.127 0.000 1.164 705 Y CB 0.343 38.874 38.460 0.119 0.000 1.237 705 Y HN 0.439 nan 8.280 nan 0.000 0.598 706 Q N -0.742 119.145 119.800 0.144 0.000 2.431 706 Q HA -0.146 4.205 4.340 0.020 0.000 0.230 706 Q C -1.197 174.882 176.000 0.131 0.000 0.701 706 Q CA 0.903 56.743 55.803 0.062 0.000 1.290 706 Q CB -1.210 27.448 28.738 -0.133 0.000 1.362 706 Q HN 0.397 nan 8.270 nan 0.000 0.762 707 D N -0.235 120.319 120.400 0.258 0.000 2.425 707 D HA 0.188 4.839 4.640 0.020 0.000 0.247 707 D C 0.467 176.912 176.300 0.242 0.000 1.147 707 D CA 0.633 54.802 54.000 0.282 0.000 0.879 707 D CB 0.711 41.706 40.800 0.327 0.000 1.179 707 D HN 0.276 nan 8.370 nan 0.000 0.456 708 Y N -0.354 119.939 120.300 -0.011 0.000 3.160 708 Y HA 0.102 4.664 4.550 0.020 0.000 0.358 708 Y C 1.044 176.919 175.900 -0.042 0.000 0.938 708 Y CA 0.534 58.632 58.100 -0.003 0.000 0.911 708 Y CB -0.201 38.270 38.460 0.018 0.000 1.328 708 Y HN 0.555 nan 8.280 nan 0.000 0.487 709 G N -0.362 108.443 108.800 0.007 0.000 4.386 709 G HA2 0.104 4.075 3.960 0.020 0.000 0.183 709 G HA3 0.104 4.075 3.960 0.020 0.000 0.183 709 G C -0.887 173.821 174.900 -0.320 0.000 1.226 709 G CA 0.254 45.315 45.100 -0.064 0.000 0.926 709 G HN 0.342 nan 8.290 nan 0.000 0.306 710 Y N 1.661 121.639 120.300 -0.537 0.000 2.487 710 Y HA 0.822 5.384 4.550 0.019 0.000 0.337 710 Y C -1.641 173.815 175.900 -0.740 0.000 1.076 710 Y CA -2.924 54.805 58.100 -0.619 0.000 1.115 710 Y CB 1.251 39.507 38.460 -0.339 0.000 1.235 710 Y HN 0.337 nan 8.280 nan 0.000 0.468 711 Y N 1.782 121.694 120.300 -0.646 0.000 2.373 711 Y HA 0.577 5.138 4.550 0.019 0.000 0.336 711 Y C -0.809 174.467 175.900 -1.039 0.000 0.979 711 Y CA -1.159 56.492 58.100 -0.749 0.000 1.080 711 Y CB 1.942 40.188 38.460 -0.356 0.000 1.190 711 Y HN 0.607 nan 8.280 nan 0.000 0.446 712 E N 2.029 121.663 120.200 -0.944 0.000 2.199 712 E HA 0.446 4.808 4.350 0.020 0.000 0.265 712 E C -2.047 174.241 176.600 -0.521 0.000 0.882 712 E CA -0.922 55.102 56.400 -0.627 0.000 0.759 712 E CB 0.921 30.384 29.700 -0.395 0.000 1.148 712 E HN 0.501 nan 8.360 nan 0.000 0.412 713 Y N 3.367 123.648 120.300 -0.033 0.000 2.342 713 Y HA 0.199 4.761 4.550 0.019 0.000 0.338 713 Y C 0.225 176.172 175.900 0.077 0.000 0.965 713 Y CA -1.023 57.094 58.100 0.028 0.000 1.159 713 Y CB 0.975 39.446 38.460 0.017 0.000 1.157 713 Y HN 0.367 nan 8.280 nan 0.000 0.486 714 E N 2.977 123.310 120.200 0.221 0.000 2.344 714 E HA -0.007 4.355 4.350 0.020 0.000 0.270 714 E C -1.340 175.424 176.600 0.272 0.000 1.021 714 E CA -0.306 56.206 56.400 0.187 0.000 0.887 714 E CB 1.038 30.810 29.700 0.119 0.000 0.997 714 E HN 0.769 nan 8.360 nan 0.000 0.429 715 Y N 2.259 122.596 120.300 0.061 0.000 2.558 715 Y HA 0.150 4.711 4.550 0.019 0.000 0.316 715 Y C -0.702 175.213 175.900 0.025 0.000 0.967 715 Y CA -0.763 57.361 58.100 0.040 0.000 1.126 715 Y CB 0.584 39.065 38.460 0.035 0.000 1.155 715 Y HN 0.277 nan 8.280 nan 0.000 0.628 716 K N 1.512 121.913 120.400 0.002 0.000 2.363 716 K HA 0.180 4.512 4.320 0.020 0.000 0.289 716 K C 0.479 177.041 176.600 -0.064 0.000 1.063 716 K CA 0.033 56.314 56.287 -0.009 0.000 0.967 716 K CB 0.763 33.266 32.500 0.006 0.000 0.987 716 K HN 0.373 nan 8.250 nan 0.000 0.473 717 S N 2.808 118.491 115.700 -0.028 0.000 2.554 717 S HA -0.041 4.441 4.470 0.020 0.000 0.290 717 S C 0.380 174.956 174.600 -0.040 0.000 1.309 717 S CA -0.050 58.130 58.200 -0.033 0.000 1.047 717 S CB 0.317 63.519 63.200 0.002 0.000 0.828 717 S HN 0.405 nan 8.310 nan 0.000 0.509 718 D N 0.000 120.373 120.400 -0.045 0.000 6.856 718 D HA 0.000 4.652 4.640 0.020 0.000 0.175 718 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 718 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 718 D HN 0.000 nan 8.370 nan 0.000 0.683