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_C 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 YYEYEYKSDA 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 53.029 53.050 -0.035 0.000 0.885 450 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 451 R N 0.063 120.538 120.500 -0.043 0.000 2.725 451 R HA 0.593 4.933 4.340 0.000 0.000 0.277 451 R C -0.501 175.761 176.300 -0.062 0.000 0.987 451 R CA -0.399 55.676 56.100 -0.042 0.000 0.901 451 R CB 1.230 31.512 30.300 -0.031 0.000 1.207 451 R HN 0.072 nan 8.270 nan 0.000 0.463 452 G N 3.790 112.549 108.800 -0.068 0.000 2.115 452 G HA2 -0.050 3.910 3.960 0.000 0.000 0.244 452 G HA3 -0.050 3.910 3.960 0.000 0.000 0.244 452 G C 0.360 175.164 174.900 -0.159 0.000 1.105 452 G CA -0.070 44.967 45.100 -0.105 0.000 0.893 452 G HN 0.557 nan 8.290 nan 0.000 0.443 453 I N 1.973 122.434 120.570 -0.181 0.000 2.680 453 I HA -0.044 4.126 4.170 0.000 0.000 0.286 453 I C 1.399 177.286 176.117 -0.383 0.000 1.144 453 I CA 0.204 61.386 61.300 -0.197 0.000 1.370 453 I CB 0.786 38.720 38.000 -0.111 0.000 1.420 453 I HN 0.612 nan 8.210 nan 0.000 0.540 454 E N 3.657 123.712 120.200 -0.242 0.000 2.250 454 E HA 0.004 4.354 4.350 0.000 0.000 0.192 454 E C 0.186 176.841 176.600 0.092 0.000 0.986 454 E CA 0.371 56.659 56.400 -0.186 0.000 0.849 454 E CB 0.407 30.102 29.700 -0.007 0.000 0.797 454 E HN 0.685 nan 8.360 nan 0.000 0.482 455 S N -1.902 113.845 115.700 0.079 0.000 2.541 455 S HA 0.430 4.900 4.470 0.000 0.000 0.271 455 S C -2.499 172.149 174.600 0.079 0.000 1.133 455 S CA -1.340 56.928 58.200 0.114 0.000 0.876 455 S CB 1.853 65.075 63.200 0.036 0.000 1.105 455 S HN -0.242 nan 8.310 nan 0.000 0.470 456 P HA -0.033 nan 4.420 nan 0.000 0.220 456 P C 1.097 178.426 177.300 0.049 0.000 1.148 456 P CA 1.088 64.223 63.100 0.057 0.000 0.803 456 P CB 0.030 31.758 31.700 0.046 0.000 0.782 457 Q N -0.712 119.112 119.800 0.041 0.000 2.124 457 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 457 Q C 2.093 178.130 176.000 0.062 0.000 0.977 457 Q CA 1.169 56.996 55.803 0.041 0.000 0.850 457 Q CB -1.327 27.425 28.738 0.023 0.000 0.901 457 Q HN 0.073 nan 8.270 nan 0.000 0.429 458 V N 1.179 121.127 119.914 0.056 0.000 2.250 458 V HA -0.310 3.810 4.120 0.000 0.000 0.250 458 V C 2.044 178.210 176.094 0.120 0.000 1.060 458 V CA 2.293 64.636 62.300 0.071 0.000 1.030 458 V CB -0.868 30.958 31.823 0.005 0.000 0.643 458 V HN 0.476 nan 8.190 nan 0.000 0.445 459 L N -2.140 119.126 121.223 0.071 0.000 2.270 459 L HA 0.130 4.470 4.340 0.000 0.000 0.210 459 L C 2.217 179.162 176.870 0.125 0.000 1.104 459 L CA 1.173 56.066 54.840 0.087 0.000 0.804 459 L CB -0.891 41.192 42.059 0.041 0.000 0.937 459 L HN 0.190 nan 8.230 nan 0.000 0.450 460 E N 1.594 121.851 120.200 0.095 0.000 2.110 460 E HA -0.233 4.117 4.350 0.000 0.000 0.193 460 E C 2.017 178.659 176.600 0.069 0.000 0.988 460 E CA 1.659 58.102 56.400 0.072 0.000 0.804 460 E CB -0.038 29.690 29.700 0.048 0.000 0.745 460 E HN 0.797 nan 8.360 nan 0.000 0.458 461 E N 0.148 120.402 120.200 0.089 0.000 2.274 461 E HA -0.166 4.184 4.350 0.000 0.000 0.194 461 E C 0.942 177.510 176.600 -0.052 0.000 0.996 461 E CA 0.972 57.390 56.400 0.028 0.000 0.840 461 E CB -0.222 29.490 29.700 0.021 0.000 0.772 461 E HN 0.357 nan 8.360 nan 0.000 0.491 462 H N -0.030 119.049 119.070 0.014 0.000 2.524 462 H HA 0.285 4.841 4.556 0.000 0.000 0.280 462 H C 0.804 176.145 175.328 0.021 0.000 1.018 462 H CA 0.516 56.574 56.048 0.016 0.000 1.165 462 H CB 0.923 30.695 29.762 0.016 0.000 1.411 462 H HN 0.394 nan 8.280 nan 0.000 0.569 463 G N 0.898 109.750 108.800 0.088 0.000 2.176 463 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 463 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 463 G C -0.072 174.876 174.900 0.080 0.000 1.024 463 G CA 0.159 45.299 45.100 0.065 0.000 0.755 463 G HN 0.372 nan 8.290 nan 0.000 0.507 464 I N 1.320 121.947 120.570 0.095 0.000 2.390 464 I HA 0.345 4.515 4.170 0.000 0.000 0.283 464 I C 0.545 176.716 176.117 0.090 0.000 1.016 464 I CA -0.553 60.801 61.300 0.090 0.000 1.151 464 I CB 1.852 39.904 38.000 0.087 0.000 1.293 464 I HN 0.036 nan 8.210 nan 0.000 0.458 465 S N 4.892 120.654 115.700 0.104 0.000 2.488 465 S HA 0.226 4.696 4.470 0.000 0.000 0.278 465 S C 0.134 174.817 174.600 0.139 0.000 1.259 465 S CA -0.488 57.777 58.200 0.108 0.000 1.061 465 S CB 0.625 63.902 63.200 0.128 0.000 0.910 465 S HN 0.317 nan 8.310 nan 0.000 0.491 466 V N 6.477 126.443 119.914 0.085 0.000 2.372 466 V HA 0.112 4.232 4.120 0.000 0.000 0.261 466 V C 0.350 176.494 176.094 0.083 0.000 1.055 466 V CA -0.075 62.283 62.300 0.097 0.000 0.930 466 V CB -0.066 31.797 31.823 0.067 0.000 1.031 466 V HN 0.950 nan 8.190 nan 0.000 0.479 467 Y N 3.450 123.773 120.300 0.039 0.000 2.457 467 Y HA 0.356 4.906 4.550 0.000 0.000 0.292 467 Y C 1.190 177.116 175.900 0.042 0.000 1.125 467 Y CA 1.044 59.168 58.100 0.041 0.000 1.254 467 Y CB 0.530 39.012 38.460 0.037 0.000 1.012 467 Y HN 0.711 nan 8.280 nan 0.000 0.555 468 A N -1.411 121.506 122.820 0.162 0.000 2.605 468 A HA 0.643 4.963 4.320 0.000 0.000 0.294 468 A C -0.969 176.667 177.584 0.087 0.000 1.062 468 A CA -0.657 51.447 52.037 0.112 0.000 0.682 468 A CB 0.782 19.856 19.000 0.123 0.000 1.278 468 A HN -0.140 nan 8.150 nan 0.000 0.410 469 S N 1.219 116.962 115.700 0.072 0.000 2.542 469 S HA 0.433 4.903 4.470 0.000 0.000 0.245 469 S C -0.609 174.013 174.600 0.037 0.000 1.325 469 S CA -0.162 58.061 58.200 0.039 0.000 1.176 469 S CB 0.001 63.223 63.200 0.036 0.000 1.045 469 S HN 0.502 nan 8.310 nan 0.000 0.481 470 I N 4.519 125.113 120.570 0.039 0.000 2.396 470 I HA 0.258 4.428 4.170 0.000 0.000 0.289 470 I C -2.179 173.936 176.117 -0.004 0.000 1.056 470 I CA -2.012 59.329 61.300 0.069 0.000 1.365 470 I CB 0.678 38.769 38.000 0.152 0.000 1.407 470 I HN 0.268 nan 8.210 nan 0.000 0.509 471 P HA 0.090 nan 4.420 nan 0.000 0.273 471 P C -0.562 176.737 177.300 -0.002 0.000 1.250 471 P CA -0.563 62.508 63.100 -0.048 0.000 0.793 471 P CB 0.635 32.388 31.700 0.089 0.000 1.011 472 L N 0.925 122.141 121.223 -0.013 0.000 2.315 472 L HA 0.202 4.542 4.340 0.000 0.000 0.283 472 L C 0.384 177.287 176.870 0.055 0.000 1.089 472 L CA -0.060 54.787 54.840 0.011 0.000 0.833 472 L CB 0.166 42.254 42.059 0.049 0.000 1.170 472 L HN 0.283 nan 8.230 nan 0.000 0.442 473 S N 3.957 119.698 115.700 0.067 0.000 2.422 473 S HA 0.120 4.590 4.470 0.000 0.000 0.283 473 S C 1.018 175.710 174.600 0.153 0.000 1.163 473 S CA -0.591 57.697 58.200 0.147 0.000 1.054 473 S CB 0.607 63.948 63.200 0.236 0.000 0.967 473 S HN 0.756 nan 8.310 nan 0.000 0.499 474 E N 3.539 123.830 120.200 0.152 0.000 2.204 474 E HA -0.127 4.223 4.350 0.000 0.000 0.194 474 E C 1.211 177.920 176.600 0.180 0.000 0.989 474 E CA 0.710 57.186 56.400 0.128 0.000 0.824 474 E CB -0.073 29.685 29.700 0.097 0.000 0.756 474 E HN 0.985 nan 8.360 nan 0.000 0.477 475 W N 1.874 123.200 121.300 0.044 0.000 2.355 475 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 475 W C 2.285 178.836 176.519 0.054 0.000 1.206 475 W CA 1.197 58.572 57.345 0.049 0.000 1.284 475 W CB 0.109 29.607 29.460 0.063 0.000 1.145 475 W HN -0.016 nan 8.180 nan 0.000 0.502 476 Q N 0.803 120.924 119.800 0.536 0.000 1.993 476 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 476 Q C 2.203 178.271 176.000 0.114 0.000 0.984 476 Q CA 2.009 58.039 55.803 0.378 0.000 0.837 476 Q CB -0.989 27.953 28.738 0.340 0.000 0.902 476 Q HN 0.355 nan 8.270 nan 0.000 0.423 477 K N -0.024 120.420 120.400 0.074 0.000 2.077 477 K HA -0.238 4.082 4.320 0.000 0.000 0.213 477 K C 1.939 178.523 176.600 -0.027 0.000 1.051 477 K CA 1.627 57.919 56.287 0.008 0.000 0.929 477 K CB -0.121 32.382 32.500 0.004 0.000 0.715 477 K HN 0.195 nan 8.250 nan 0.000 0.451 478 A N 0.887 123.678 122.820 -0.048 0.000 1.855 478 A HA -0.140 4.180 4.320 0.000 0.000 0.215 478 A C 2.090 179.577 177.584 -0.160 0.000 1.191 478 A CA 1.568 53.542 52.037 -0.106 0.000 0.613 478 A CB -0.442 18.479 19.000 -0.133 0.000 0.829 478 A HN 0.314 nan 8.150 nan 0.000 0.442 479 R N -0.305 120.046 120.500 -0.249 0.000 2.148 479 R HA -0.082 4.259 4.340 0.000 0.000 0.227 479 R C 1.322 177.547 176.300 -0.125 0.000 1.103 479 R CA 1.351 57.285 56.100 -0.276 0.000 0.983 479 R CB -0.175 29.799 30.300 -0.544 0.000 0.874 479 R HN 0.490 nan 8.270 nan 0.000 0.451 480 D N 0.099 120.462 120.400 -0.063 0.000 2.149 480 D HA -0.069 4.571 4.640 0.000 0.000 0.201 480 D C 1.009 177.285 176.300 -0.040 0.000 0.972 480 D CA 0.996 54.981 54.000 -0.025 0.000 0.835 480 D CB -0.169 40.632 40.800 0.001 0.000 0.966 480 D HN 0.198 nan 8.370 nan 0.000 0.476 493 Q N 1.152 121.016 119.800 0.107 0.000 3.195 493 Q HA 0.081 4.421 4.340 0.000 0.000 0.175 493 Q C -1.858 174.238 176.000 0.160 0.000 1.010 493 Q CA -0.341 55.590 55.803 0.213 0.000 1.149 493 Q CB 1.579 30.537 28.738 0.367 0.000 2.015 493 Q HN 0.541 nan 8.270 nan 0.000 0.571 494 S N 3.483 119.273 115.700 0.149 0.000 2.622 494 S HA 0.388 4.858 4.470 0.000 0.000 0.283 494 S C -0.692 174.006 174.600 0.163 0.000 1.197 494 S CA -0.406 57.855 58.200 0.101 0.000 1.146 494 S CB 1.413 64.622 63.200 0.014 0.000 1.007 494 S HN 0.542 nan 8.310 nan 0.000 0.478 495 Q N 0.648 120.546 119.800 0.163 0.000 0.421 495 Q HA -0.220 4.120 4.340 0.000 0.000 0.233 495 Q C -1.480 174.658 176.000 0.231 0.000 1.100 495 Q CA 0.187 56.107 55.803 0.194 0.000 0.201 495 Q CB -0.307 28.579 28.738 0.247 0.000 5.634 495 Q HN 0.607 nan 8.270 nan 0.000 0.292 496 L N 3.004 124.329 121.223 0.170 0.000 2.259 496 L HA 0.157 4.497 4.340 0.000 0.000 0.288 496 L C 1.286 178.196 176.870 0.066 0.000 1.051 496 L CA 0.329 55.234 54.840 0.109 0.000 0.824 496 L CB 0.535 42.619 42.059 0.042 0.000 1.206 496 L HN 0.724 nan 8.230 nan 0.000 0.429 497 L N 5.341 126.605 121.223 0.068 0.000 2.064 497 L HA -0.249 4.091 4.340 0.000 0.000 0.216 497 L C 2.245 178.961 176.870 -0.257 0.000 1.077 497 L CA 2.443 57.188 54.840 -0.159 0.000 0.766 497 L CB -0.517 41.567 42.059 0.042 0.000 0.890 497 L HN 0.784 nan 8.230 nan 0.000 0.435 498 A N -1.857 120.873 122.820 -0.149 0.000 2.024 498 A HA -0.130 4.190 4.320 0.000 0.000 0.220 498 A C 2.169 179.695 177.584 -0.096 0.000 1.164 498 A CA 2.134 54.100 52.037 -0.118 0.000 0.643 498 A CB -0.704 18.252 19.000 -0.073 0.000 0.806 498 A HN 0.373 nan 8.150 nan 0.000 0.451 499 V N -1.430 118.437 119.914 -0.078 0.000 2.627 499 V HA 0.066 4.186 4.120 0.000 0.000 0.239 499 V C 2.749 178.801 176.094 -0.070 0.000 1.077 499 V CA 1.167 63.441 62.300 -0.043 0.000 1.103 499 V CB -1.088 30.739 31.823 0.006 0.000 0.802 499 V HN 0.516 nan 8.190 nan 0.000 0.482 500 G N 0.346 109.095 108.800 -0.086 0.000 2.440 500 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 500 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 500 G C 0.742 175.419 174.900 -0.373 0.000 1.154 500 G CA 1.297 46.360 45.100 -0.062 0.000 0.767 500 G HN 0.524 nan 8.290 nan 0.000 0.552 501 N N -0.732 117.533 118.700 -0.726 0.000 2.710 501 N HA 0.334 5.074 4.740 0.000 0.000 0.244 501 N C -2.281 172.990 175.510 -0.399 0.000 1.321 501 N CA -1.438 51.198 53.050 -0.689 0.000 0.758 501 N CB 1.774 39.414 38.487 -1.412 0.000 1.284 501 N HN -0.170 nan 8.380 nan 0.000 0.530 502 P HA -0.034 nan 4.420 nan 0.000 0.225 502 P C 1.070 178.314 177.300 -0.094 0.000 1.156 502 P CA 1.024 64.044 63.100 -0.133 0.000 0.787 502 P CB 0.137 31.789 31.700 -0.080 0.000 0.802 503 T N -4.253 110.247 114.554 -0.090 0.000 2.962 503 T HA -0.099 4.251 4.350 0.000 0.000 0.270 503 T C 0.906 175.587 174.700 -0.032 0.000 1.088 503 T CA 0.205 62.281 62.100 -0.041 0.000 1.127 503 T CB -1.036 67.817 68.868 -0.026 0.000 0.883 503 T HN 0.065 nan 8.240 nan 0.000 0.493 504 D N 1.102 121.455 120.400 -0.079 0.000 2.629 504 D HA -0.037 4.604 4.640 0.000 0.000 0.228 504 D C 1.271 177.583 176.300 0.020 0.000 1.127 504 D CA 0.119 54.096 54.000 -0.039 0.000 0.855 504 D CB 0.604 41.350 40.800 -0.091 0.000 1.180 504 D HN 0.229 nan 8.370 nan 0.000 0.484 505 L N 3.510 124.768 121.223 0.058 0.000 2.127 505 L HA -0.227 4.113 4.340 0.000 0.000 0.211 505 L C 2.535 179.461 176.870 0.093 0.000 1.089 505 L CA 1.280 56.170 54.840 0.082 0.000 0.757 505 L CB -0.348 41.772 42.059 0.101 0.000 0.899 505 L HN 0.478 nan 8.230 nan 0.000 0.434 506 A N 0.836 123.722 122.820 0.110 0.000 1.898 506 A HA -0.195 4.125 4.320 0.000 0.000 0.216 506 A C 2.199 179.841 177.584 0.097 0.000 1.181 506 A CA 1.832 53.960 52.037 0.152 0.000 0.620 506 A CB -0.613 18.549 19.000 0.268 0.000 0.819 506 A HN 0.551 nan 8.150 nan 0.000 0.442 507 I N -3.349 117.245 120.570 0.040 0.000 2.876 507 I HA 0.009 4.179 4.170 0.000 0.000 0.264 507 I C 1.617 177.736 176.117 0.003 0.000 1.204 507 I CA 1.267 62.560 61.300 -0.011 0.000 1.485 507 I CB -0.101 37.860 38.000 -0.065 0.000 1.103 507 I HN 0.051 nan 8.210 nan 0.000 0.446 508 E N 1.821 122.036 120.200 0.025 0.000 2.106 508 E HA -0.095 4.255 4.350 0.000 0.000 0.192 508 E C 2.352 178.977 176.600 0.042 0.000 0.984 508 E CA 1.392 57.812 56.400 0.033 0.000 0.806 508 E CB -0.156 29.574 29.700 0.049 0.000 0.750 508 E HN 0.692 nan 8.360 nan 0.000 0.458 509 A N 0.801 123.656 122.820 0.059 0.000 1.929 509 A HA -0.076 4.244 4.320 0.000 0.000 0.216 509 A C 2.242 179.860 177.584 0.058 0.000 1.176 509 A CA 0.734 52.813 52.037 0.070 0.000 0.628 509 A CB -0.444 18.612 19.000 0.093 0.000 0.816 509 A HN 0.153 nan 8.150 nan 0.000 0.444 510 I N -1.034 119.560 120.570 0.040 0.000 2.439 510 I HA -0.177 3.993 4.170 0.000 0.000 0.251 510 I C 2.640 178.763 176.117 0.010 0.000 1.139 510 I CA 0.804 62.113 61.300 0.016 0.000 1.438 510 I CB -0.211 37.772 38.000 -0.029 0.000 1.085 510 I HN 0.247 nan 8.210 nan 0.000 0.427 511 R N 0.160 120.665 120.500 0.008 0.000 2.092 511 R HA -0.097 4.243 4.340 0.000 0.000 0.231 511 R C 2.461 178.773 176.300 0.019 0.000 1.119 511 R CA 1.519 57.623 56.100 0.006 0.000 0.970 511 R CB -0.244 30.057 30.300 0.001 0.000 0.864 511 R HN 0.272 nan 8.270 nan 0.000 0.440 512 S N 1.209 116.927 115.700 0.030 0.000 2.368 512 S HA -0.126 4.345 4.470 0.000 0.000 0.224 512 S C 1.772 176.411 174.600 0.065 0.000 1.029 512 S CA 0.873 59.096 58.200 0.038 0.000 0.988 512 S CB -0.206 63.018 63.200 0.041 0.000 0.838 512 S HN 0.168 nan 8.310 nan 0.000 0.462 513 L N 2.393 123.662 121.223 0.076 0.000 2.046 513 L HA -0.010 4.330 4.340 0.000 0.000 0.208 513 L C 2.346 179.278 176.870 0.102 0.000 1.077 513 L CA 1.700 56.607 54.840 0.111 0.000 0.747 513 L CB -0.577 41.534 42.059 0.086 0.000 0.896 513 L HN 0.163 nan 8.230 nan 0.000 0.432 514 R N -1.209 119.328 120.500 0.060 0.000 2.091 514 R HA -0.168 4.172 4.340 0.000 0.000 0.238 514 R C 1.941 178.299 176.300 0.097 0.000 1.136 514 R CA 2.087 58.220 56.100 0.055 0.000 0.959 514 R CB -0.473 29.840 30.300 0.021 0.000 0.856 514 R HN 0.443 nan 8.270 nan 0.000 0.437 515 T N 0.152 114.754 114.554 0.080 0.000 2.746 515 T HA -0.072 4.278 4.350 0.000 0.000 0.267 515 T C 1.950 176.744 174.700 0.156 0.000 1.039 515 T CA 1.647 63.795 62.100 0.079 0.000 1.142 515 T CB -0.153 68.730 68.868 0.024 0.000 0.866 515 T HN 0.266 nan 8.240 nan 0.000 0.444 516 S N 1.173 116.984 115.700 0.184 0.000 2.383 516 S HA 0.021 4.491 4.470 0.000 0.000 0.227 516 S C 1.953 176.787 174.600 0.390 0.000 1.026 516 S CA 0.619 59.003 58.200 0.306 0.000 0.981 516 S CB -0.407 63.015 63.200 0.370 0.000 0.818 516 S HN 0.177 nan 8.310 nan 0.000 0.472 517 L N 1.329 122.697 121.223 0.243 0.000 2.017 517 L HA -0.116 4.224 4.340 0.000 0.000 0.208 517 L C 2.420 179.367 176.870 0.128 0.000 1.073 517 L CA 1.669 56.581 54.840 0.120 0.000 0.745 517 L CB -0.669 41.419 42.059 0.049 0.000 0.894 517 L HN 0.417 nan 8.230 nan 0.000 0.432 518 H N -1.211 117.910 119.070 0.085 0.000 2.321 518 H HA -0.302 4.254 4.556 0.000 0.000 0.295 518 H C 2.205 177.598 175.328 0.109 0.000 1.102 518 H CA 2.591 58.683 56.048 0.073 0.000 1.266 518 H CB -0.261 29.546 29.762 0.074 0.000 1.363 518 H HN 0.389 nan 8.280 nan 0.000 0.492 519 F N 1.005 121.068 119.950 0.189 0.000 2.084 519 F HA -0.048 4.479 4.527 0.000 0.000 0.296 519 F C 2.710 178.546 175.800 0.060 0.000 1.111 519 F CA 1.731 59.807 58.000 0.127 0.000 1.224 519 F CB -0.792 38.286 39.000 0.130 0.000 0.991 519 F HN 0.186 nan 8.300 nan 0.000 0.471 520 A N 0.336 123.160 122.820 0.007 0.000 1.972 520 A HA -0.172 4.148 4.320 0.000 0.000 0.219 520 A C 2.273 179.744 177.584 -0.190 0.000 1.169 520 A CA 1.973 53.938 52.037 -0.121 0.000 0.635 520 A CB -0.718 18.289 19.000 0.011 0.000 0.810 520 A HN 0.564 nan 8.150 nan 0.000 0.446 521 M N -1.581 117.925 119.600 -0.158 0.000 2.447 521 M HA 0.089 4.569 4.480 0.000 0.000 0.266 521 M C 2.298 178.483 176.300 -0.192 0.000 1.120 521 M CA 0.949 56.150 55.300 -0.166 0.000 1.166 521 M CB -0.158 32.354 32.600 -0.146 0.000 1.349 521 M HN 0.596 nan 8.290 nan 0.000 0.463 522 M N 0.404 119.866 119.600 -0.231 0.000 2.358 522 M HA -0.197 4.283 4.480 0.000 0.000 0.264 522 M C 1.453 177.634 176.300 -0.198 0.000 1.064 522 M CA 1.684 56.855 55.300 -0.216 0.000 1.093 522 M CB -0.216 32.255 32.600 -0.215 0.000 1.401 522 M HN 0.323 nan 8.290 nan 0.000 0.440 523 Q N 0.444 120.082 119.800 -0.269 0.000 1.896 523 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 523 Q C 2.197 178.096 176.000 -0.168 0.000 0.978 523 Q CA 1.537 57.185 55.803 -0.259 0.000 0.850 523 Q CB -0.394 28.134 28.738 -0.351 0.000 0.908 523 Q HN 0.680 nan 8.270 nan 0.000 0.431 524 A N 0.514 123.240 122.820 -0.156 0.000 2.067 524 A HA -0.371 3.949 4.320 0.000 0.000 0.224 524 A C 1.128 178.654 177.584 -0.096 0.000 1.172 524 A CA 2.252 54.220 52.037 -0.115 0.000 0.662 524 A CB -0.637 18.294 19.000 -0.115 0.000 0.814 524 A HN 0.635 nan 8.150 nan 0.000 0.468 525 Q N -3.381 116.355 119.800 -0.106 0.000 2.224 525 Q HA -0.280 4.060 4.340 0.000 0.000 0.189 525 Q C 0.239 176.192 176.000 -0.079 0.000 0.639 525 Q CA 1.305 57.054 55.803 -0.090 0.000 1.436 525 Q CB -1.649 27.046 28.738 -0.072 0.000 1.626 525 Q HN 0.888 nan 8.270 nan 0.000 0.768 526 N N 0.975 119.628 118.700 -0.077 0.000 2.422 526 N HA 0.162 4.902 4.740 0.000 0.000 0.266 526 N C 0.540 176.004 175.510 -0.077 0.000 1.007 526 N CA -0.057 52.954 53.050 -0.066 0.000 0.941 526 N CB 0.659 39.115 38.487 -0.052 0.000 1.115 526 N HN 0.257 nan 8.380 nan 0.000 0.492 527 N N 2.850 121.506 118.700 -0.073 0.000 2.449 527 N HA -0.033 4.707 4.740 0.000 0.000 0.191 527 N C -0.816 174.650 175.510 -0.073 0.000 1.161 527 N CA 0.069 53.072 53.050 -0.079 0.000 0.863 527 N CB 0.035 38.478 38.487 -0.073 0.000 0.980 527 N HN 0.169 nan 8.380 nan 0.000 0.458 528 V N 1.407 121.283 119.914 -0.063 0.000 2.439 528 V HA 0.406 4.526 4.120 0.000 0.000 0.282 528 V C -0.128 175.932 176.094 -0.057 0.000 1.039 528 V CA -0.971 61.297 62.300 -0.053 0.000 0.913 528 V CB 1.116 32.921 31.823 -0.029 0.000 0.983 528 V HN 0.232 nan 8.190 nan 0.000 0.460 529 L N 5.545 126.732 121.223 -0.060 0.000 2.410 529 L HA 0.730 5.071 4.340 0.000 0.000 0.270 529 L C -0.659 176.182 176.870 -0.049 0.000 0.983 529 L CA -0.415 54.383 54.840 -0.071 0.000 0.822 529 L CB 1.804 43.809 42.059 -0.089 0.000 1.285 529 L HN 0.784 nan 8.230 nan 0.000 0.409 530 M N 5.365 124.933 119.600 -0.052 0.000 2.336 530 M HA 0.565 5.045 4.480 0.000 0.000 0.342 530 M C -1.498 174.772 176.300 -0.050 0.000 1.128 530 M CA -0.461 54.823 55.300 -0.027 0.000 1.016 530 M CB 1.449 34.041 32.600 -0.012 0.000 1.665 530 M HN 0.588 nan 8.290 nan 0.000 0.445 531 M N 3.970 123.560 119.600 -0.016 0.000 2.125 531 M HA 0.351 4.831 4.480 0.000 0.000 0.321 531 M C -0.501 175.814 176.300 0.027 0.000 0.983 531 M CA -0.227 55.067 55.300 -0.010 0.000 0.934 531 M CB 1.105 33.704 32.600 -0.002 0.000 1.542 531 M HN 0.805 nan 8.290 nan 0.000 0.424 532 T N 1.505 116.076 114.554 0.029 0.000 2.724 532 T HA 0.974 5.325 4.350 0.000 0.000 0.274 532 T C -0.466 174.293 174.700 0.098 0.000 0.984 532 T CA -0.262 61.894 62.100 0.094 0.000 1.024 532 T CB 2.310 71.283 68.868 0.174 0.000 1.320 532 T HN 0.882 nan 8.240 nan 0.000 0.555 533 G N -0.459 108.421 108.800 0.135 0.000 2.608 533 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 533 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 533 G C -1.763 173.205 174.900 0.114 0.000 1.425 533 G CA -0.436 44.732 45.100 0.113 0.000 0.787 533 G HN 0.801 nan 8.290 nan 0.000 0.484 534 V N 1.891 121.857 119.914 0.087 0.000 2.277 534 V HA 0.616 4.736 4.120 0.000 0.000 0.269 534 V C 0.468 176.591 176.094 0.049 0.000 1.036 534 V CA -0.010 62.330 62.300 0.065 0.000 0.821 534 V CB -0.656 31.200 31.823 0.055 0.000 1.052 534 V HN 2.321 nan 8.190 nan 0.000 0.462 535 S N 4.528 120.254 115.700 0.043 0.000 3.273 535 S HA -0.056 4.414 4.470 0.000 0.000 0.842 535 S C -2.921 171.706 174.600 0.044 0.000 1.077 535 S CA -0.760 57.461 58.200 0.035 0.000 1.159 535 S CB -1.400 61.815 63.200 0.024 0.000 0.798 535 S HN 0.567 nan 8.310 nan 0.000 0.271 536 P HA 0.509 nan 4.420 nan 0.000 0.272 536 P C 0.144 177.472 177.300 0.046 0.000 1.230 536 P CA 0.782 63.911 63.100 0.048 0.000 0.788 536 P CB 0.489 32.213 31.700 0.040 0.000 0.949 537 S N -0.060 115.676 115.700 0.060 0.000 3.711 537 S HA -0.163 4.307 4.470 0.000 0.000 0.374 537 S C 0.797 175.424 174.600 0.045 0.000 0.969 537 S CA 0.889 59.122 58.200 0.055 0.000 1.198 537 S CB -2.130 61.089 63.200 0.033 0.000 0.903 537 S HN 0.677 nan 8.310 nan 0.000 0.493 538 I N -3.222 117.383 120.570 0.059 0.000 4.288 538 I HA 0.561 4.731 4.170 0.000 0.000 0.331 538 I C 1.292 177.445 176.117 0.059 0.000 1.322 538 I CA 0.311 61.642 61.300 0.053 0.000 1.149 538 I CB 0.557 38.592 38.000 0.057 0.000 1.112 538 I HN 0.563 nan 8.210 nan 0.000 0.403 539 G N 3.005 111.859 108.800 0.090 0.000 2.143 539 G HA2 -0.250 3.710 3.960 0.000 0.000 0.175 539 G HA3 -0.250 3.710 3.960 0.000 0.000 0.175 539 G C 0.805 175.836 174.900 0.220 0.000 1.004 539 G CA 0.345 45.532 45.100 0.145 0.000 0.671 539 G HN 0.506 nan 8.290 nan 0.000 0.512 540 M N -1.023 118.671 119.600 0.155 0.000 2.213 540 M HA 0.015 4.495 4.480 0.000 0.000 0.263 540 M C 1.934 178.306 176.300 0.120 0.000 1.062 540 M CA 2.379 57.757 55.300 0.130 0.000 1.105 540 M CB -1.117 31.542 32.600 0.098 0.000 1.385 540 M HN 0.017 nan 8.290 nan 0.000 0.417 541 T N 1.003 115.633 114.554 0.127 0.000 2.812 541 T HA -0.062 4.288 4.350 0.000 0.000 0.264 541 T C 1.357 176.115 174.700 0.095 0.000 1.042 541 T CA 1.528 63.667 62.100 0.065 0.000 1.140 541 T CB -0.533 68.333 68.868 -0.003 0.000 0.870 541 T HN 0.509 nan 8.240 nan 0.000 0.445 542 F N 2.332 122.304 119.950 0.038 0.000 2.069 542 F HA -0.175 4.352 4.527 0.000 0.000 0.298 542 F C 2.185 178.012 175.800 0.044 0.000 1.113 542 F CA 1.164 59.197 58.000 0.054 0.000 1.214 542 F CB -0.666 38.382 39.000 0.079 0.000 0.978 542 F HN -0.097 nan 8.300 nan 0.000 0.474 543 V N -0.315 119.684 119.914 0.141 0.000 2.295 543 V HA -0.351 3.769 4.120 0.000 0.000 0.246 543 V C 2.791 178.843 176.094 -0.071 0.000 1.049 543 V CA 1.820 64.124 62.300 0.008 0.000 1.024 543 V CB -1.263 30.641 31.823 0.135 0.000 0.648 543 V HN 0.732 nan 8.190 nan 0.000 0.447 544 C N 0.169 119.457 119.300 -0.020 0.000 2.413 544 C HA -0.171 4.289 4.460 0.000 0.000 0.278 544 C C 3.131 178.083 174.990 -0.063 0.000 1.224 544 C CA 1.184 60.179 59.018 -0.037 0.000 1.732 544 C CB -1.217 26.519 27.740 -0.006 0.000 2.050 544 C HN 0.613 nan 8.230 nan 0.000 0.463 545 A N 0.356 123.155 122.820 -0.035 0.000 1.877 545 A HA -0.186 4.134 4.320 0.000 0.000 0.216 545 A C 2.042 179.630 177.584 0.007 0.000 1.186 545 A CA 2.013 54.080 52.037 0.050 0.000 0.620 545 A CB -0.861 18.162 19.000 0.038 0.000 0.822 545 A HN 0.783 nan 8.150 nan 0.000 0.443 546 N N -0.439 118.174 118.700 -0.146 0.000 2.223 546 N HA -0.138 4.602 4.740 0.000 0.000 0.185 546 N C 1.671 177.091 175.510 -0.151 0.000 1.016 546 N CA 1.516 54.450 53.050 -0.194 0.000 0.863 546 N CB -0.291 37.939 38.487 -0.428 0.000 0.983 546 N HN 0.423 nan 8.380 nan 0.000 0.429 547 L N 1.426 122.558 121.223 -0.151 0.000 2.027 547 L HA -0.026 4.314 4.340 0.000 0.000 0.206 547 L C 2.270 179.030 176.870 -0.184 0.000 1.074 547 L CA 1.479 56.241 54.840 -0.130 0.000 0.745 547 L CB -0.790 41.210 42.059 -0.100 0.000 0.898 547 L HN 0.047 nan 8.230 nan 0.000 0.433 548 A N -0.331 122.318 122.820 -0.286 0.000 1.908 548 A HA -0.161 4.159 4.320 0.000 0.000 0.218 548 A C 2.468 179.696 177.584 -0.594 0.000 1.181 548 A CA 2.026 53.722 52.037 -0.569 0.000 0.627 548 A CB -1.278 17.150 19.000 -0.953 0.000 0.818 548 A HN 0.594 nan 8.150 nan 0.000 0.445 549 A N -0.827 121.811 122.820 -0.304 0.000 1.883 549 A HA -0.069 4.251 4.320 0.000 0.000 0.217 549 A C 2.272 179.835 177.584 -0.034 0.000 1.186 549 A CA 1.915 53.967 52.037 0.024 0.000 0.624 549 A CB -1.066 18.025 19.000 0.150 0.000 0.822 549 A HN 0.460 nan 8.150 nan 0.000 0.444 550 V N 0.023 119.895 119.914 -0.071 0.000 2.515 550 V HA -0.215 3.905 4.120 0.000 0.000 0.250 550 V C 2.353 178.414 176.094 -0.056 0.000 1.058 550 V CA 1.909 64.177 62.300 -0.054 0.000 1.064 550 V CB -0.475 31.315 31.823 -0.055 0.000 0.675 550 V HN 0.575 nan 8.190 nan 0.000 0.461 551 I N 0.048 120.562 120.570 -0.094 0.000 2.353 551 I HA -0.176 3.994 4.170 0.000 0.000 0.248 551 I C 2.647 178.725 176.117 -0.064 0.000 1.119 551 I CA 1.594 62.847 61.300 -0.078 0.000 1.417 551 I CB -0.460 37.474 38.000 -0.109 0.000 1.078 551 I HN 0.423 nan 8.210 nan 0.000 0.421 552 S N 0.728 116.374 115.700 -0.090 0.000 2.399 552 S HA -0.241 4.229 4.470 0.000 0.000 0.231 552 S C 1.893 176.500 174.600 0.012 0.000 1.022 552 S CA 1.233 59.417 58.200 -0.027 0.000 0.983 552 S CB -0.336 62.873 63.200 0.015 0.000 0.803 552 S HN 0.505 nan 8.310 nan 0.000 0.480 553 Q N -0.128 119.675 119.800 0.005 0.000 2.488 553 Q HA 0.071 4.412 4.340 0.000 0.000 0.211 553 Q C 1.011 177.012 176.000 0.003 0.000 0.967 553 Q CA 1.038 56.846 55.803 0.009 0.000 0.926 553 Q CB -0.136 28.604 28.738 0.003 0.000 0.992 553 Q HN 0.474 nan 8.270 nan 0.000 0.506 554 T N 0.572 115.125 114.554 -0.001 0.000 3.163 554 T HA 0.047 4.397 4.350 0.000 0.000 0.252 554 T C -0.166 174.538 174.700 0.008 0.000 1.056 554 T CA -0.132 61.968 62.100 0.001 0.000 0.947 554 T CB -0.304 68.564 68.868 0.001 0.000 1.016 554 T HN 0.442 nan 8.240 nan 0.000 0.554 555 N N 2.147 120.853 118.700 0.010 0.000 2.681 555 N HA -0.159 4.581 4.740 0.000 0.000 0.259 555 N C -1.163 174.356 175.510 0.014 0.000 1.066 555 N CA 0.670 53.728 53.050 0.013 0.000 0.717 555 N CB -0.464 38.028 38.487 0.010 0.000 0.885 555 N HN 0.261 nan 8.380 nan 0.000 0.547 556 K N 1.346 121.755 120.400 0.015 0.000 2.501 556 K HA 0.281 4.601 4.320 0.000 0.000 0.252 556 K C -0.558 176.059 176.600 0.029 0.000 0.934 556 K CA -0.761 55.535 56.287 0.014 0.000 0.797 556 K CB 1.810 34.315 32.500 0.010 0.000 1.270 556 K HN 0.205 nan 8.250 nan 0.000 0.431 557 R N 2.315 122.842 120.500 0.044 0.000 2.296 557 R HA 0.222 4.562 4.340 0.000 0.000 0.323 557 R C -0.639 175.784 176.300 0.206 0.000 1.067 557 R CA -0.156 56.015 56.100 0.119 0.000 0.946 557 R CB 0.372 30.686 30.300 0.023 0.000 0.991 557 R HN 0.248 nan 8.270 nan 0.000 0.448 558 V N 6.182 126.185 119.914 0.149 0.000 2.495 558 V HA 0.374 4.494 4.120 0.000 0.000 0.298 558 V C -0.610 175.396 176.094 -0.146 0.000 1.031 558 V CA -0.970 61.302 62.300 -0.047 0.000 0.871 558 V CB 1.643 33.310 31.823 -0.260 0.000 0.988 558 V HN 0.554 nan 8.190 nan 0.000 0.432 559 L N 5.602 126.570 121.223 -0.425 0.000 2.333 559 L HA 0.726 5.066 4.340 0.000 0.000 0.280 559 L C -1.020 175.688 176.870 -0.270 0.000 1.004 559 L CA -0.440 54.049 54.840 -0.584 0.000 0.820 559 L CB 1.577 42.842 42.059 -1.323 0.000 1.247 559 L HN 0.645 nan 8.230 nan 0.000 0.416 560 L N 6.537 127.715 121.223 -0.075 0.000 2.287 560 L HA 0.619 4.959 4.340 0.000 0.000 0.287 560 L C -1.039 175.845 176.870 0.023 0.000 1.022 560 L CA -0.030 54.812 54.840 0.004 0.000 0.814 560 L CB 1.057 43.213 42.059 0.162 0.000 1.217 560 L HN 0.564 nan 8.230 nan 0.000 0.420 561 I N 4.443 125.023 120.570 0.018 0.000 2.312 561 I HA 0.252 4.422 4.170 0.000 0.000 0.290 561 I C -0.445 175.721 176.117 0.082 0.000 1.008 561 I CA -0.511 60.824 61.300 0.058 0.000 1.226 561 I CB 1.333 39.375 38.000 0.070 0.000 1.371 561 I HN 0.536 nan 8.210 nan 0.000 0.468 562 D N 5.832 126.285 120.400 0.089 0.000 2.422 562 D HA 0.151 4.791 4.640 0.000 0.000 0.227 562 D C 0.460 176.820 176.300 0.101 0.000 1.190 562 D CA -0.190 53.861 54.000 0.086 0.000 0.905 562 D CB 0.725 41.579 40.800 0.089 0.000 1.034 562 D HN 0.530 nan 8.370 nan 0.000 0.507 563 C N 2.382 121.744 119.300 0.103 0.000 2.576 563 C HA 0.072 4.532 4.460 0.000 0.000 0.267 563 C C 0.869 175.892 174.990 0.056 0.000 1.364 563 C CA -0.391 58.680 59.018 0.090 0.000 1.723 563 C CB -0.966 26.833 27.740 0.098 0.000 1.778 563 C HN 0.516 nan 8.230 nan 0.000 0.572 564 D N 0.747 121.189 120.400 0.069 0.000 2.517 564 D HA 0.168 4.808 4.640 0.000 0.000 0.220 564 D C 0.910 177.256 176.300 0.077 0.000 1.158 564 D CA 0.038 54.080 54.000 0.069 0.000 0.992 564 D CB 0.095 40.945 40.800 0.085 0.000 1.058 564 D HN 0.391 nan 8.370 nan 0.000 0.516 565 M N 1.573 121.205 119.600 0.054 0.000 2.682 565 M HA 0.061 4.541 4.480 0.000 0.000 0.235 565 M C 1.500 177.830 176.300 0.050 0.000 1.114 565 M CA 0.370 55.701 55.300 0.051 0.000 1.053 565 M CB 0.445 33.062 32.600 0.028 0.000 1.599 565 M HN 0.128 nan 8.290 nan 0.000 0.520 566 R N 0.304 120.837 120.500 0.055 0.000 2.072 566 R HA 0.130 4.470 4.340 0.000 0.000 0.214 566 R C 1.348 177.690 176.300 0.071 0.000 1.168 566 R CA 0.653 56.784 56.100 0.051 0.000 1.020 566 R CB 0.332 30.655 30.300 0.039 0.000 0.914 566 R HN 0.130 nan 8.270 nan 0.000 0.449 567 K N 0.472 120.928 120.400 0.094 0.000 2.447 567 K HA 0.212 4.532 4.320 0.000 0.000 0.205 567 K C 0.195 176.920 176.600 0.208 0.000 1.059 567 K CA -0.050 56.311 56.287 0.122 0.000 1.065 567 K CB 1.828 34.386 32.500 0.098 0.000 0.885 567 K HN 0.138 nan 8.250 nan 0.000 0.545 568 G N 1.397 110.313 108.800 0.194 0.000 2.353 568 G HA2 -0.042 3.918 3.960 0.000 0.000 0.239 568 G HA3 -0.042 3.918 3.960 0.000 0.000 0.239 568 G C 0.086 175.153 174.900 0.279 0.000 1.295 568 G CA 0.252 45.475 45.100 0.205 0.000 0.884 568 G HN 0.493 nan 8.290 nan 0.000 0.537 569 Y N -0.899 119.383 120.300 -0.030 0.000 2.809 569 Y HA 0.231 4.781 4.550 0.000 0.000 0.251 569 Y C 1.760 177.428 175.900 -0.387 0.000 1.136 569 Y CA 0.122 58.044 58.100 -0.296 0.000 1.185 569 Y CB -0.482 37.880 38.460 -0.163 0.000 1.260 569 Y HN 0.530 nan 8.280 nan 0.000 0.576 570 T N -2.325 111.970 114.554 -0.431 0.000 2.759 570 T HA -0.309 4.041 4.350 0.000 0.000 0.269 570 T C 1.706 176.283 174.700 -0.205 0.000 1.042 570 T CA 2.062 63.981 62.100 -0.302 0.000 1.140 570 T CB -0.902 67.891 68.868 -0.124 0.000 0.864 570 T HN 0.742 nan 8.240 nan 0.000 0.455 571 H N 1.644 120.700 119.070 -0.023 0.000 2.352 571 H HA -0.025 4.531 4.556 0.000 0.000 0.299 571 H C 1.933 177.269 175.328 0.014 0.000 1.097 571 H CA 1.707 57.752 56.048 -0.005 0.000 1.311 571 H CB -0.706 29.066 29.762 0.017 0.000 1.377 571 H HN 0.505 nan 8.280 nan 0.000 0.504 572 E N 0.550 120.554 120.200 -0.327 0.000 2.051 572 E HA -0.102 4.248 4.350 0.000 0.000 0.192 572 E C 2.444 179.032 176.600 -0.019 0.000 0.991 572 E CA 0.988 57.342 56.400 -0.077 0.000 0.799 572 E CB -0.016 29.658 29.700 -0.043 0.000 0.748 572 E HN 0.214 nan 8.360 nan 0.000 0.449 573 L N 0.486 121.678 121.223 -0.052 0.000 2.056 573 L HA -0.113 4.227 4.340 0.000 0.000 0.207 573 L C 1.816 178.656 176.870 -0.051 0.000 1.078 573 L CA 1.597 56.423 54.840 -0.023 0.000 0.749 573 L CB -0.005 42.001 42.059 -0.088 0.000 0.901 573 L HN 0.084 nan 8.230 nan 0.000 0.433 574 L N -0.507 120.656 121.223 -0.099 0.000 2.592 574 L HA 0.335 4.675 4.340 0.000 0.000 0.227 574 L C 0.912 177.717 176.870 -0.109 0.000 1.127 574 L CA 0.292 55.039 54.840 -0.155 0.000 0.884 574 L CB -0.591 41.300 42.059 -0.280 0.000 1.065 574 L HN 0.420 nan 8.230 nan 0.000 0.457 575 G N 1.276 110.050 108.800 -0.043 0.000 2.422 575 G HA2 -0.207 3.753 3.960 0.000 0.000 0.290 575 G HA3 -0.207 3.753 3.960 0.000 0.000 0.290 575 G C -0.133 174.765 174.900 -0.002 0.000 1.059 575 G CA 0.228 45.321 45.100 -0.012 0.000 1.242 575 G HN 0.230 nan 8.290 nan 0.000 0.520 576 T N 1.359 115.935 114.554 0.038 0.000 2.916 576 T HA 0.586 4.937 4.350 0.000 0.000 0.305 576 T C 0.165 174.919 174.700 0.090 0.000 1.119 576 T CA -0.553 61.580 62.100 0.053 0.000 1.008 576 T CB 1.578 70.476 68.868 0.050 0.000 1.129 576 T HN 0.730 nan 8.240 nan 0.000 0.480 577 N N 1.292 120.020 118.700 0.047 0.000 2.513 577 N HA 0.139 4.879 4.740 0.000 0.000 0.274 577 N C 0.044 175.534 175.510 -0.034 0.000 1.189 577 N CA -0.448 52.614 53.050 0.020 0.000 0.975 577 N CB 0.591 39.082 38.487 0.006 0.000 1.157 577 N HN 0.467 nan 8.380 nan 0.000 0.465 578 N N 0.070 118.697 118.700 -0.121 0.000 2.268 578 N HA 0.067 4.808 4.740 0.000 0.000 0.204 578 N C -0.855 174.579 175.510 -0.127 0.000 1.124 578 N CA -0.287 52.617 53.050 -0.243 0.000 0.838 578 N CB 0.035 38.211 38.487 -0.518 0.000 0.994 578 N HN 0.365 nan 8.380 nan 0.000 0.489 579 V N 1.985 121.858 119.914 -0.068 0.000 2.529 579 V HA 0.056 4.176 4.120 0.000 0.000 0.292 579 V C 0.782 176.855 176.094 -0.036 0.000 1.028 579 V CA -0.262 62.012 62.300 -0.043 0.000 1.074 579 V CB 0.082 31.890 31.823 -0.026 0.000 0.958 579 V HN 0.474 nan 8.190 nan 0.000 0.481 580 N N 2.903 121.582 118.700 -0.034 0.000 1.404 580 N HA -0.215 4.525 4.740 0.000 0.000 0.158 580 N C 0.654 176.147 175.510 -0.028 0.000 0.802 580 N CA 1.836 54.868 53.050 -0.029 0.000 1.056 580 N CB -1.399 37.071 38.487 -0.028 0.000 1.314 580 N HN 1.863 nan 8.380 nan 0.000 0.482 581 G N -0.240 108.549 108.800 -0.019 0.000 2.829 581 G HA2 -0.095 3.865 3.960 0.000 0.000 0.628 581 G HA3 -0.095 3.865 3.960 0.000 0.000 0.628 581 G C 0.755 175.660 174.900 0.008 0.000 1.412 581 G CA 0.334 45.431 45.100 -0.005 0.000 0.864 581 G HN 0.975 nan 8.290 nan 0.000 0.544 582 L N 1.265 122.508 121.223 0.034 0.000 2.017 582 L HA -0.287 4.053 4.340 0.000 0.000 0.234 582 L C 3.432 180.330 176.870 0.047 0.000 1.097 582 L CA 4.317 59.193 54.840 0.061 0.000 0.816 582 L CB -1.094 41.021 42.059 0.094 0.000 0.914 582 L HN 1.618 nan 8.230 nan 0.000 0.444 583 S N -1.554 114.164 115.700 0.030 0.000 2.359 583 S HA -0.283 4.187 4.470 0.000 0.000 0.223 583 S C 1.808 176.414 174.600 0.010 0.000 1.039 583 S CA 1.498 59.709 58.200 0.018 0.000 1.042 583 S CB -0.875 62.331 63.200 0.010 0.000 0.915 583 S HN 0.562 nan 8.310 nan 0.000 0.439 584 E N 1.448 121.648 120.200 -0.000 0.000 2.110 584 E HA 0.030 4.380 4.350 0.000 0.000 0.193 584 E C 1.961 178.554 176.600 -0.011 0.000 0.988 584 E CA 1.244 57.638 56.400 -0.009 0.000 0.804 584 E CB -0.565 29.125 29.700 -0.017 0.000 0.745 584 E HN 0.689 nan 8.360 nan 0.000 0.458 585 I N -0.253 120.311 120.570 -0.009 0.000 2.202 585 I HA -0.233 3.937 4.170 0.000 0.000 0.242 585 I C 1.712 177.827 176.117 -0.003 0.000 1.091 585 I CA 0.590 61.877 61.300 -0.021 0.000 1.368 585 I CB -0.124 37.860 38.000 -0.027 0.000 1.058 585 I HN 0.095 nan 8.210 nan 0.000 0.410 586 L N 0.190 121.429 121.223 0.027 0.000 2.093 586 L HA -0.157 4.183 4.340 0.000 0.000 0.208 586 L C 2.318 179.202 176.870 0.023 0.000 1.085 586 L CA 1.790 56.657 54.840 0.045 0.000 0.755 586 L CB -0.607 41.495 42.059 0.071 0.000 0.904 586 L HN 0.159 nan 8.230 nan 0.000 0.435 587 I N -1.044 119.533 120.570 0.011 0.000 2.361 587 I HA -0.185 3.985 4.170 0.000 0.000 0.251 587 I C 1.827 177.943 176.117 -0.002 0.000 1.133 587 I CA 1.375 62.677 61.300 0.004 0.000 1.413 587 I CB -0.308 37.692 38.000 0.000 0.000 1.073 587 I HN 0.482 nan 8.210 nan 0.000 0.424 588 G N -1.107 107.688 108.800 -0.008 0.000 2.255 588 G HA2 -0.225 3.735 3.960 0.000 0.000 0.196 588 G HA3 -0.225 3.735 3.960 0.000 0.000 0.196 588 G C 1.037 175.922 174.900 -0.024 0.000 0.998 588 G CA 0.236 45.326 45.100 -0.017 0.000 0.656 588 G HN 0.209 nan 8.290 nan 0.000 0.490 589 Q N 0.802 120.589 119.800 -0.021 0.000 2.002 589 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 589 Q C 1.632 177.611 176.000 -0.034 0.000 0.988 589 Q CA 1.904 57.693 55.803 -0.024 0.000 0.843 589 Q CB -0.559 28.168 28.738 -0.019 0.000 0.908 589 Q HN 0.674 nan 8.270 nan 0.000 0.420 590 G N 0.991 109.767 108.800 -0.041 0.000 2.395 590 G HA2 0.181 4.142 3.960 0.000 0.000 0.283 590 G HA3 0.181 4.142 3.960 0.000 0.000 0.283 590 G C -1.232 173.618 174.900 -0.083 0.000 1.178 590 G CA -0.440 44.626 45.100 -0.056 0.000 0.837 590 G HN 0.222 nan 8.290 nan 0.000 0.518 591 D N 1.200 121.538 120.400 -0.104 0.000 2.350 591 D HA 0.128 4.768 4.640 0.000 0.000 0.249 591 D C 1.591 177.743 176.300 -0.246 0.000 1.119 591 D CA -0.453 53.457 54.000 -0.151 0.000 0.886 591 D CB 0.871 41.592 40.800 -0.132 0.000 1.195 591 D HN 0.175 nan 8.370 nan 0.000 0.437 592 I N 1.938 122.306 120.570 -0.337 0.000 2.208 592 I HA -0.296 3.874 4.170 0.000 0.000 0.245 592 I C 1.981 177.440 176.117 -1.097 0.000 1.097 592 I CA 1.276 62.226 61.300 -0.582 0.000 1.363 592 I CB -0.332 37.373 38.000 -0.493 0.000 1.051 592 I HN 0.528 nan 8.210 nan 0.000 0.413 593 T N -0.764 113.269 114.554 -0.868 0.000 2.788 593 T HA -0.134 4.216 4.350 0.000 0.000 0.268 593 T C 1.804 176.309 174.700 -0.325 0.000 1.044 593 T CA 1.865 63.543 62.100 -0.704 0.000 1.139 593 T CB -0.571 68.149 68.868 -0.247 0.000 0.867 593 T HN 0.368 nan 8.240 nan 0.000 0.454 594 T N 1.893 116.302 114.554 -0.242 0.000 2.896 594 T HA 0.207 4.557 4.350 0.000 0.000 0.263 594 T C 2.497 177.159 174.700 -0.063 0.000 1.050 594 T CA 0.716 62.760 62.100 -0.094 0.000 1.140 594 T CB -0.711 68.110 68.868 -0.078 0.000 0.877 594 T HN 0.442 nan 8.240 nan 0.000 0.457 595 A N 2.461 125.190 122.820 -0.153 0.000 1.899 595 A HA -0.123 4.197 4.320 0.000 0.000 0.230 595 A C 1.649 179.265 177.584 0.052 0.000 1.593 595 A CA 1.789 53.779 52.037 -0.079 0.000 0.728 595 A CB -1.594 17.308 19.000 -0.163 0.000 0.848 595 A HN 0.774 nan 8.150 nan 0.000 0.490 596 A N -0.373 122.558 122.820 0.184 0.000 2.565 596 A HA 0.397 4.717 4.320 0.000 0.000 0.237 596 A C 0.327 178.012 177.584 0.168 0.000 1.053 596 A CA 0.637 52.824 52.037 0.250 0.000 0.755 596 A CB -0.079 19.206 19.000 0.475 0.000 0.980 596 A HN 0.544 nan 8.150 nan 0.000 0.506 597 K N 3.055 123.532 120.400 0.129 0.000 2.345 597 K HA 0.490 4.810 4.320 0.000 0.000 0.255 597 K C -3.014 173.635 176.600 0.081 0.000 0.934 597 K CA -1.804 54.536 56.287 0.087 0.000 0.801 597 K CB 2.024 34.556 32.500 0.053 0.000 1.137 597 K HN 0.376 nan 8.250 nan 0.000 0.424 598 P HA 0.039 nan 4.420 nan 0.000 0.279 598 P C -0.333 176.959 177.300 -0.013 0.000 1.239 598 P CA -0.341 62.789 63.100 0.051 0.000 0.789 598 P CB 0.852 32.585 31.700 0.054 0.000 0.933 599 T N -1.987 112.520 114.554 -0.079 0.000 2.884 599 T HA 0.222 4.572 4.350 0.000 0.000 0.277 599 T C 1.373 175.997 174.700 -0.128 0.000 0.976 599 T CA -0.123 61.865 62.100 -0.187 0.000 0.956 599 T CB 0.146 68.712 68.868 -0.504 0.000 1.113 599 T HN 0.295 nan 8.240 nan 0.000 0.554 600 S N -0.662 114.954 115.700 -0.139 0.000 2.500 600 S HA 0.050 4.520 4.470 0.000 0.000 0.239 600 S C 0.452 175.019 174.600 -0.055 0.000 0.989 600 S CA 0.118 58.273 58.200 -0.075 0.000 0.951 600 S CB -0.937 62.227 63.200 -0.060 0.000 0.759 600 S HN 0.584 nan 8.310 nan 0.000 0.523 601 I N 2.002 122.518 120.570 -0.089 0.000 2.354 601 I HA 0.541 4.711 4.170 0.000 0.000 0.292 601 I C 0.491 176.648 176.117 0.066 0.000 0.989 601 I CA -0.579 60.726 61.300 0.007 0.000 1.188 601 I CB 1.370 39.412 38.000 0.071 0.000 1.342 601 I HN 0.160 nan 8.210 nan 0.000 0.457 602 A N 5.295 128.162 122.820 0.079 0.000 2.483 602 A HA 0.257 4.577 4.320 0.000 0.000 0.238 602 A C 0.993 178.656 177.584 0.133 0.000 1.070 602 A CA -0.017 52.072 52.037 0.086 0.000 0.770 602 A CB -0.108 18.928 19.000 0.060 0.000 1.008 602 A HN 0.885 nan 8.150 nan 0.000 0.497 603 K N -1.029 119.447 120.400 0.127 0.000 3.274 603 K HA -0.217 4.103 4.320 0.000 0.000 0.305 603 K C -0.402 176.333 176.600 0.225 0.000 1.225 603 K CA 1.765 58.136 56.287 0.141 0.000 0.904 603 K CB -1.596 30.957 32.500 0.088 0.000 1.227 603 K HN 0.636 nan 8.250 nan 0.000 0.453 604 F N 1.659 121.644 119.950 0.058 0.000 2.445 604 F HA 0.262 4.789 4.527 0.000 0.000 0.348 604 F C -0.645 175.184 175.800 0.048 0.000 1.125 604 F CA -1.180 56.844 58.000 0.040 0.000 0.983 604 F CB 1.033 40.039 39.000 0.010 0.000 1.198 604 F HN -0.173 nan 8.300 nan 0.000 0.436 605 D N 5.742 126.433 120.400 0.485 0.000 2.269 605 D HA 0.508 5.148 4.640 0.000 0.000 0.244 605 D C -1.268 175.151 176.300 0.198 0.000 0.992 605 D CA -0.266 53.889 54.000 0.259 0.000 0.894 605 D CB 2.985 43.950 40.800 0.275 0.000 1.248 605 D HN 0.509 nan 8.370 nan 0.000 0.468 606 L N 0.821 122.107 121.223 0.105 0.000 2.431 606 L HA 0.540 4.880 4.340 0.000 0.000 0.266 606 L C -1.565 175.349 176.870 0.073 0.000 0.978 606 L CA -0.475 54.416 54.840 0.086 0.000 0.822 606 L CB 1.748 43.834 42.059 0.046 0.000 1.310 606 L HN 0.357 nan 8.230 nan 0.000 0.409 607 I N 7.240 127.852 120.570 0.070 0.000 2.347 607 I HA 0.371 4.541 4.170 0.000 0.000 0.283 607 I C -2.023 174.139 176.117 0.075 0.000 1.058 607 I CA -1.727 59.617 61.300 0.072 0.000 1.202 607 I CB 1.219 39.267 38.000 0.080 0.000 1.386 607 I HN 0.500 nan 8.210 nan 0.000 0.475 608 P HA 0.117 nan 4.420 nan 0.000 0.275 608 P C 0.345 177.690 177.300 0.075 0.000 1.266 608 P CA -0.395 62.768 63.100 0.105 0.000 0.793 608 P CB 0.623 32.382 31.700 0.099 0.000 1.074 609 R N 0.146 120.707 120.500 0.102 0.000 2.105 609 R HA 0.077 4.417 4.340 0.000 0.000 0.239 609 R C 1.297 177.611 176.300 0.024 0.000 1.135 609 R CA 1.001 57.145 56.100 0.074 0.000 0.967 609 R CB -1.487 28.875 30.300 0.104 0.000 0.861 609 R HN 0.674 nan 8.270 nan 0.000 0.442 610 G N 0.212 108.992 108.800 -0.033 0.000 2.587 610 G HA2 -0.306 3.654 3.960 0.000 0.000 0.212 610 G HA3 -0.306 3.654 3.960 0.000 0.000 0.212 610 G C -1.314 173.556 174.900 -0.051 0.000 1.327 610 G CA -0.115 44.954 45.100 -0.052 0.000 0.898 610 G HN 0.449 nan 8.290 nan 0.000 0.551 611 Q N -0.503 119.275 119.800 -0.035 0.000 2.337 611 Q HA 0.398 4.738 4.340 0.000 0.000 0.270 611 Q C 0.738 176.737 176.000 -0.001 0.000 1.002 611 Q CA -0.376 55.414 55.803 -0.022 0.000 0.888 611 Q CB 0.842 29.569 28.738 -0.018 0.000 1.222 611 Q HN 0.698 nan 8.270 nan 0.000 0.400 612 V N 7.928 127.848 119.914 0.010 0.000 2.452 612 V HA 0.025 4.145 4.120 0.000 0.000 0.286 612 V C -1.690 174.411 176.094 0.011 0.000 0.995 612 V CA -0.575 61.736 62.300 0.019 0.000 1.116 612 V CB -0.189 31.650 31.823 0.027 0.000 0.954 612 V HN 0.751 nan 8.190 nan 0.000 0.473 613 P HA 0.359 nan 4.420 nan 0.000 0.278 613 P C -2.091 175.212 177.300 0.004 0.000 1.258 613 P CA -1.878 61.225 63.100 0.005 0.000 0.811 613 P CB 0.760 32.462 31.700 0.003 0.000 1.063 614 P HA -0.011 nan 4.420 nan 0.000 0.231 614 P C -0.040 177.259 177.300 -0.002 0.000 1.168 614 P CA 0.983 64.084 63.100 0.001 0.000 0.779 614 P CB 0.116 31.816 31.700 0.000 0.000 0.844 615 N N -0.852 117.846 118.700 -0.004 0.000 2.813 615 N HA 0.195 4.935 4.740 0.000 0.000 0.282 615 N C -2.542 172.960 175.510 -0.013 0.000 1.748 615 N CA -1.944 51.101 53.050 -0.008 0.000 0.860 615 N CB 0.923 39.406 38.487 -0.007 0.000 1.204 615 N HN -0.055 nan 8.380 nan 0.000 0.490 616 P HA -0.109 nan 4.420 nan 0.000 0.215 616 P C 1.561 178.833 177.300 -0.047 0.000 1.157 616 P CA 1.556 64.641 63.100 -0.024 0.000 0.859 616 P CB 0.189 31.880 31.700 -0.014 0.000 0.786 617 S N -0.059 115.615 115.700 -0.042 0.000 2.370 617 S HA -0.209 4.261 4.470 0.000 0.000 0.226 617 S C 1.841 176.410 174.600 -0.052 0.000 1.033 617 S CA 1.387 59.555 58.200 -0.053 0.000 1.011 617 S CB -1.361 61.817 63.200 -0.038 0.000 0.852 617 S HN 0.108 nan 8.310 nan 0.000 0.457 618 E N 1.612 121.792 120.200 -0.033 0.000 2.106 618 E HA 0.097 4.447 4.350 0.000 0.000 0.192 618 E C 2.044 178.631 176.600 -0.022 0.000 0.984 618 E CA 0.862 57.249 56.400 -0.022 0.000 0.806 618 E CB -0.465 29.228 29.700 -0.012 0.000 0.750 618 E HN 0.485 nan 8.360 nan 0.000 0.458 619 L N -0.021 121.184 121.223 -0.030 0.000 2.056 619 L HA -0.125 4.215 4.340 0.000 0.000 0.207 619 L C 2.139 178.981 176.870 -0.048 0.000 1.078 619 L CA 0.843 55.670 54.840 -0.021 0.000 0.749 619 L CB -0.349 41.702 42.059 -0.013 0.000 0.901 619 L HN 0.183 nan 8.230 nan 0.000 0.433 620 L N -1.201 119.935 121.223 -0.145 0.000 2.275 620 L HA -0.193 4.147 4.340 0.000 0.000 0.215 620 L C 2.470 179.233 176.870 -0.178 0.000 1.119 620 L CA 0.738 55.361 54.840 -0.361 0.000 0.790 620 L CB -0.289 41.484 42.059 -0.475 0.000 0.919 620 L HN 0.283 nan 8.230 nan 0.000 0.443 621 M N -0.156 119.410 119.600 -0.057 0.000 2.374 621 M HA -0.058 4.422 4.480 0.000 0.000 0.264 621 M C 1.497 177.837 176.300 0.067 0.000 1.067 621 M CA 0.518 55.830 55.300 0.019 0.000 1.103 621 M CB -0.086 32.519 32.600 0.007 0.000 1.402 621 M HN 0.323 nan 8.290 nan 0.000 0.444 622 S N 0.258 115.995 115.700 0.061 0.000 2.576 622 S HA -0.025 4.445 4.470 0.000 0.000 0.272 622 S C 0.999 175.666 174.600 0.112 0.000 1.352 622 S CA 0.127 58.373 58.200 0.077 0.000 1.021 622 S CB 0.729 63.966 63.200 0.062 0.000 0.887 622 S HN 0.556 nan 8.310 nan 0.000 0.542 623 E N 1.323 121.573 120.200 0.083 0.000 2.274 623 E HA -0.050 4.300 4.350 0.000 0.000 0.194 623 E C 1.867 178.497 176.600 0.050 0.000 0.996 623 E CA 0.328 56.773 56.400 0.076 0.000 0.840 623 E CB -0.101 29.633 29.700 0.057 0.000 0.772 623 E HN 0.490 nan 8.360 nan 0.000 0.491 624 R N 0.017 120.548 120.500 0.052 0.000 2.091 624 R HA -0.107 4.233 4.340 0.000 0.000 0.238 624 R C 1.948 178.262 176.300 0.023 0.000 1.136 624 R CA 1.390 57.508 56.100 0.029 0.000 0.959 624 R CB -0.850 29.471 30.300 0.036 0.000 0.856 624 R HN 0.377 nan 8.270 nan 0.000 0.437 625 F N 1.025 120.928 119.950 -0.079 0.000 2.102 625 F HA -0.180 4.347 4.527 0.000 0.000 0.298 625 F C 2.226 177.884 175.800 -0.237 0.000 1.105 625 F CA 1.583 59.502 58.000 -0.136 0.000 1.239 625 F CB -0.481 38.433 39.000 -0.142 0.000 0.991 625 F HN 0.049 nan 8.300 nan 0.000 0.474 626 A N 0.015 122.667 122.820 -0.280 0.000 1.940 626 A HA -0.182 4.138 4.320 0.000 0.000 0.219 626 A C 2.182 179.650 177.584 -0.193 0.000 1.176 626 A CA 1.774 53.599 52.037 -0.352 0.000 0.631 626 A CB -0.745 18.235 19.000 -0.033 0.000 0.814 626 A HN 0.475 nan 8.150 nan 0.000 0.446 627 E N -0.563 119.572 120.200 -0.109 0.000 2.051 627 E HA -0.188 4.162 4.350 0.000 0.000 0.192 627 E C 2.033 178.611 176.600 -0.038 0.000 0.991 627 E CA 1.378 57.750 56.400 -0.045 0.000 0.799 627 E CB -0.465 29.218 29.700 -0.028 0.000 0.748 627 E HN 0.557 nan 8.360 nan 0.000 0.449 628 L N 0.849 122.000 121.223 -0.119 0.000 2.017 628 L HA -0.152 4.188 4.340 0.000 0.000 0.208 628 L C 2.348 179.200 176.870 -0.029 0.000 1.073 628 L CA 1.382 56.182 54.840 -0.067 0.000 0.745 628 L CB -0.574 41.392 42.059 -0.157 0.000 0.894 628 L HN -0.112 nan 8.230 nan 0.000 0.432 629 V N 0.697 120.434 119.914 -0.295 0.000 2.332 629 V HA -0.326 3.794 4.120 0.000 0.000 0.248 629 V C 2.576 178.625 176.094 -0.076 0.000 1.055 629 V CA 2.109 64.260 62.300 -0.248 0.000 1.038 629 V CB -1.127 30.446 31.823 -0.416 0.000 0.651 629 V HN 0.693 nan 8.190 nan 0.000 0.450 630 N N -0.979 117.697 118.700 -0.040 0.000 2.120 630 N HA -0.257 4.483 4.740 0.000 0.000 0.188 630 N C 1.888 177.435 175.510 0.061 0.000 1.024 630 N CA 2.110 55.169 53.050 0.015 0.000 0.852 630 N CB -0.204 38.300 38.487 0.028 0.000 1.003 630 N HN 0.680 nan 8.380 nan 0.000 0.424 631 W N 1.896 123.164 121.300 -0.053 0.000 2.354 631 W HA -0.050 4.610 4.660 0.000 0.000 0.315 631 W C 2.506 179.039 176.519 0.022 0.000 1.206 631 W CA 2.499 59.833 57.345 -0.018 0.000 1.290 631 W CB -0.763 28.685 29.460 -0.021 0.000 1.152 631 W HN 0.156 nan 8.180 nan 0.000 0.489 632 A N 0.045 122.840 122.820 -0.040 0.000 1.892 632 A HA -0.329 3.991 4.320 0.000 0.000 0.218 632 A C 2.159 179.639 177.584 -0.174 0.000 1.188 632 A CA 2.842 54.751 52.037 -0.213 0.000 0.631 632 A CB -1.714 17.276 19.000 -0.017 0.000 0.822 632 A HN 0.410 nan 8.150 nan 0.000 0.447 633 S N -0.596 115.035 115.700 -0.116 0.000 2.370 633 S HA -0.214 4.256 4.470 0.000 0.000 0.226 633 S C 2.035 176.562 174.600 -0.121 0.000 1.033 633 S CA 1.943 60.088 58.200 -0.091 0.000 1.011 633 S CB -0.317 62.846 63.200 -0.062 0.000 0.852 633 S HN 0.632 nan 8.310 nan 0.000 0.457 634 K N 0.709 121.007 120.400 -0.170 0.000 2.062 634 K HA 0.083 4.403 4.320 0.000 0.000 0.205 634 K C 1.908 178.346 176.600 -0.270 0.000 1.051 634 K CA 1.260 57.438 56.287 -0.182 0.000 0.941 634 K CB -0.212 32.201 32.500 -0.145 0.000 0.719 634 K HN 0.424 nan 8.250 nan 0.000 0.440 635 N N -0.432 117.990 118.700 -0.464 0.000 2.463 635 N HA -0.014 4.726 4.740 0.000 0.000 0.181 635 N C -0.282 174.850 175.510 -0.630 0.000 1.078 635 N CA 0.658 53.346 53.050 -0.602 0.000 0.902 635 N CB 0.385 38.260 38.487 -1.021 0.000 0.970 635 N HN 0.091 nan 8.380 nan 0.000 0.451 636 Y N -0.074 120.040 120.300 -0.310 0.000 2.570 636 Y HA 0.216 4.766 4.550 0.000 0.000 0.345 636 Y C 1.004 176.813 175.900 -0.151 0.000 1.014 636 Y CA -1.023 56.955 58.100 -0.203 0.000 1.063 636 Y CB 1.405 39.749 38.460 -0.192 0.000 1.272 636 Y HN -0.230 nan 8.280 nan 0.000 0.477 637 D N 0.738 121.170 120.400 0.054 0.000 2.123 637 D HA -0.010 4.630 4.640 0.000 0.000 0.200 637 D C -0.356 175.938 176.300 -0.011 0.000 0.976 637 D CA 1.638 55.637 54.000 -0.001 0.000 0.831 637 D CB 0.464 41.264 40.800 0.000 0.000 0.974 637 D HN 0.235 nan 8.370 nan 0.000 0.469 638 L N 0.026 121.250 121.223 0.003 0.000 2.445 638 L HA 0.282 4.622 4.340 0.000 0.000 0.262 638 L C -1.357 175.463 176.870 -0.084 0.000 0.974 638 L CA -0.591 54.218 54.840 -0.051 0.000 0.822 638 L CB 2.905 44.921 42.059 -0.071 0.000 1.339 638 L HN -0.355 nan 8.230 nan 0.000 0.409 639 V N 4.658 124.512 119.914 -0.100 0.000 2.409 639 V HA 0.512 4.633 4.120 0.000 0.000 0.291 639 V C -0.637 175.392 176.094 -0.108 0.000 1.020 639 V CA -0.537 61.685 62.300 -0.131 0.000 0.848 639 V CB 1.627 33.382 31.823 -0.113 0.000 0.990 639 V HN 0.427 nan 8.190 nan 0.000 0.430 640 L N 6.031 127.183 121.223 -0.118 0.000 2.313 640 L HA 0.606 4.946 4.340 0.000 0.000 0.283 640 L C -0.420 176.425 176.870 -0.042 0.000 1.013 640 L CA 0.049 54.837 54.840 -0.086 0.000 0.816 640 L CB 1.679 43.667 42.059 -0.118 0.000 1.236 640 L HN 0.506 nan 8.230 nan 0.000 0.419 641 I N 2.398 122.964 120.570 -0.006 0.000 2.382 641 I HA 0.245 4.415 4.170 0.000 0.000 0.285 641 I C -0.632 175.513 176.117 0.047 0.000 1.007 641 I CA -0.637 60.690 61.300 0.045 0.000 1.142 641 I CB 1.544 39.606 38.000 0.103 0.000 1.289 641 I HN 0.481 nan 8.210 nan 0.000 0.453 642 D N 5.530 125.959 120.400 0.048 0.000 2.312 642 D HA 0.330 4.970 4.640 0.000 0.000 0.252 642 D C -0.098 176.242 176.300 0.066 0.000 1.150 642 D CA 0.128 54.156 54.000 0.047 0.000 0.870 642 D CB 1.035 41.853 40.800 0.030 0.000 1.153 642 D HN 0.616 nan 8.370 nan 0.000 0.457 643 T N 0.962 115.559 114.554 0.072 0.000 2.926 643 T HA 0.761 5.111 4.350 0.000 0.000 0.289 643 T C -2.691 172.057 174.700 0.080 0.000 1.054 643 T CA -2.054 60.094 62.100 0.079 0.000 1.015 643 T CB 1.671 70.597 68.868 0.097 0.000 1.167 643 T HN 0.087 nan 8.240 nan 0.000 0.526 644 P HA 0.371 nan 4.420 nan 0.000 0.276 644 P C -2.628 174.717 177.300 0.074 0.000 1.252 644 P CA -1.759 61.382 63.100 0.069 0.000 0.802 644 P CB -0.683 31.048 31.700 0.051 0.000 1.035 645 P HA 0.021 nan 4.420 nan 0.000 0.268 645 P C 0.853 178.179 177.300 0.044 0.000 1.204 645 P CA -0.004 63.137 63.100 0.069 0.000 0.768 645 P CB 0.532 32.265 31.700 0.055 0.000 0.842 646 I N 3.720 124.320 120.570 0.051 0.000 2.264 646 I HA -0.237 3.933 4.170 0.000 0.000 0.248 646 I C 1.835 177.904 176.117 -0.080 0.000 1.111 646 I CA 1.583 62.850 61.300 -0.054 0.000 1.382 646 I CB -0.599 37.298 38.000 -0.171 0.000 1.060 646 I HN 0.213 nan 8.210 nan 0.000 0.418 647 L N -0.080 121.123 121.223 -0.033 0.000 2.376 647 L HA 0.055 4.395 4.340 0.000 0.000 0.219 647 L C 2.261 179.116 176.870 -0.024 0.000 1.133 647 L CA 1.550 56.371 54.840 -0.032 0.000 0.816 647 L CB -1.084 40.968 42.059 -0.011 0.000 0.933 647 L HN 0.318 nan 8.230 nan 0.000 0.449 648 A N -1.213 121.599 122.820 -0.014 0.000 1.887 648 A HA 0.337 4.657 4.320 0.000 0.000 0.210 648 A C 0.696 178.270 177.584 -0.016 0.000 1.221 648 A CA 0.969 53.001 52.037 -0.008 0.000 0.635 648 A CB 0.001 19.005 19.000 0.007 0.000 0.881 648 A HN 0.088 nan 8.150 nan 0.000 0.456 649 V N -4.227 115.676 119.914 -0.019 0.000 3.007 649 V HA 0.607 4.727 4.120 0.000 0.000 0.311 649 V C 0.753 176.820 176.094 -0.045 0.000 1.120 649 V CA 0.268 62.553 62.300 -0.026 0.000 0.980 649 V CB 1.025 32.841 31.823 -0.012 0.000 1.033 649 V HN 0.234 nan 8.190 nan 0.000 0.429 650 T N 0.576 115.099 114.554 -0.052 0.000 2.962 650 T HA -0.113 4.237 4.350 0.000 0.000 0.270 650 T C 1.169 175.836 174.700 -0.055 0.000 1.088 650 T CA 2.217 64.275 62.100 -0.069 0.000 1.127 650 T CB -0.569 68.263 68.868 -0.060 0.000 0.883 650 T HN 0.972 nan 8.240 nan 0.000 0.493 651 D N 1.667 122.045 120.400 -0.037 0.000 2.268 651 D HA -0.212 4.428 4.640 0.000 0.000 0.189 651 D C 2.280 178.577 176.300 -0.006 0.000 1.010 651 D CA 1.808 55.787 54.000 -0.035 0.000 0.862 651 D CB -0.843 39.942 40.800 -0.025 0.000 0.943 651 D HN 0.559 nan 8.370 nan 0.000 0.451 652 A N 0.517 123.364 122.820 0.044 0.000 1.940 652 A HA -0.065 4.255 4.320 0.000 0.000 0.219 652 A C 2.285 180.004 177.584 0.225 0.000 1.176 652 A CA 2.563 54.693 52.037 0.156 0.000 0.631 652 A CB -0.859 18.297 19.000 0.261 0.000 0.814 652 A HN 0.286 nan 8.150 nan 0.000 0.446 653 A N -0.469 122.404 122.820 0.088 0.000 2.015 653 A HA 0.021 4.341 4.320 0.000 0.000 0.219 653 A C 2.039 179.666 177.584 0.071 0.000 1.163 653 A CA 1.372 53.453 52.037 0.073 0.000 0.646 653 A CB -0.523 18.408 19.000 -0.115 0.000 0.806 653 A HN 0.516 nan 8.150 nan 0.000 0.448 654 I N -0.721 119.867 120.570 0.031 0.000 2.233 654 I HA -0.155 4.015 4.170 0.000 0.000 0.243 654 I C 2.267 178.433 176.117 0.082 0.000 1.093 654 I CA 0.879 62.191 61.300 0.019 0.000 1.380 654 I CB -0.335 37.640 38.000 -0.042 0.000 1.067 654 I HN 0.115 nan 8.210 nan 0.000 0.413 655 V N 1.276 121.236 119.914 0.077 0.000 2.407 655 V HA -0.226 3.894 4.120 0.000 0.000 0.248 655 V C 2.648 178.918 176.094 0.294 0.000 1.055 655 V CA 2.083 64.519 62.300 0.228 0.000 1.049 655 V CB -1.645 30.266 31.823 0.146 0.000 0.662 655 V HN 0.600 nan 8.190 nan 0.000 0.455 656 G N 1.585 110.494 108.800 0.182 0.000 2.507 656 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 656 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 656 G C 1.465 176.381 174.900 0.027 0.000 1.119 656 G CA 0.987 46.160 45.100 0.122 0.000 0.751 656 G HN 0.666 nan 8.290 nan 0.000 0.574 657 R N -0.266 120.187 120.500 -0.080 0.000 2.346 657 R HA 0.083 4.423 4.340 0.000 0.000 0.199 657 R C 0.847 176.811 176.300 -0.559 0.000 1.015 657 R CA 1.213 57.132 56.100 -0.303 0.000 1.058 657 R CB -0.425 29.693 30.300 -0.303 0.000 0.921 657 R HN 0.515 nan 8.270 nan 0.000 0.475 658 H N -0.488 118.653 119.070 0.118 0.000 3.440 658 H HA 0.154 4.710 4.556 0.000 0.000 0.259 658 H C 0.453 175.806 175.328 0.041 0.000 1.120 658 H CA -0.003 56.099 56.048 0.090 0.000 1.191 658 H CB 0.981 30.823 29.762 0.133 0.000 1.537 658 H HN 0.124 nan 8.280 nan 0.000 0.547 659 V N -0.430 119.550 119.914 0.111 0.000 2.743 659 V HA 0.631 4.751 4.120 0.000 0.000 0.301 659 V C 1.201 177.289 176.094 -0.010 0.000 1.057 659 V CA 0.080 62.405 62.300 0.042 0.000 1.006 659 V CB 1.635 33.476 31.823 0.030 0.000 1.024 659 V HN 0.264 nan 8.190 nan 0.000 0.473 660 G N 1.784 110.564 108.800 -0.034 0.000 2.719 660 G HA2 0.336 4.296 3.960 0.000 0.000 0.211 660 G HA3 0.336 4.296 3.960 0.000 0.000 0.211 660 G C 0.497 175.348 174.900 -0.081 0.000 1.140 660 G CA 0.659 45.727 45.100 -0.055 0.000 0.790 660 G HN 0.822 nan 8.290 nan 0.000 0.529 661 T N 0.479 114.977 114.554 -0.094 0.000 2.971 661 T HA 0.537 4.887 4.350 0.000 0.000 0.304 661 T C -1.038 173.577 174.700 -0.142 0.000 1.038 661 T CA -0.349 61.674 62.100 -0.129 0.000 1.007 661 T CB 2.182 70.963 68.868 -0.145 0.000 1.055 661 T HN -0.065 nan 8.240 nan 0.000 0.451 662 T N 3.459 117.905 114.554 -0.181 0.000 2.824 662 T HA 0.701 5.052 4.350 0.000 0.000 0.282 662 T C -1.007 173.553 174.700 -0.234 0.000 0.993 662 T CA -0.645 61.320 62.100 -0.225 0.000 0.967 662 T CB 1.224 69.893 68.868 -0.333 0.000 0.960 662 T HN 0.209 nan 8.240 nan 0.000 0.441 663 L N 2.653 123.757 121.223 -0.198 0.000 2.386 663 L HA 0.660 5.000 4.340 0.000 0.000 0.271 663 L C -0.590 176.217 176.870 -0.106 0.000 0.993 663 L CA -0.656 54.090 54.840 -0.157 0.000 0.819 663 L CB 2.084 44.058 42.059 -0.141 0.000 1.294 663 L HN 0.673 nan 8.230 nan 0.000 0.414 664 M N 3.030 122.594 119.600 -0.059 0.000 2.311 664 M HA 0.601 5.081 4.480 0.000 0.000 0.325 664 M C -1.309 175.015 176.300 0.040 0.000 1.061 664 M CA -0.683 54.617 55.300 -0.001 0.000 0.957 664 M CB 1.620 34.232 32.600 0.020 0.000 1.646 664 M HN 0.284 nan 8.290 nan 0.000 0.434 665 V N 3.787 123.736 119.914 0.059 0.000 2.567 665 V HA 0.836 4.956 4.120 0.000 0.000 0.289 665 V C -0.113 176.025 176.094 0.073 0.000 1.049 665 V CA -0.534 61.809 62.300 0.072 0.000 0.969 665 V CB 1.300 33.174 31.823 0.086 0.000 0.995 665 V HN 0.914 nan 8.190 nan 0.000 0.471 666 A N 4.474 127.335 122.820 0.070 0.000 2.427 666 A HA 0.696 5.016 4.320 0.000 0.000 0.298 666 A C -0.449 177.173 177.584 0.063 0.000 1.036 666 A CA -0.802 51.271 52.037 0.059 0.000 0.701 666 A CB 1.198 20.227 19.000 0.049 0.000 1.250 666 A HN 0.801 nan 8.150 nan 0.000 0.412 667 R N 1.672 122.205 120.500 0.054 0.000 2.438 667 R HA 0.271 4.611 4.340 0.000 0.000 0.287 667 R C -0.827 175.513 176.300 0.067 0.000 1.077 667 R CA -0.317 55.823 56.100 0.066 0.000 1.034 667 R CB 0.295 30.628 30.300 0.055 0.000 0.993 667 R HN 0.761 nan 8.270 nan 0.000 0.459 668 Y N 4.064 124.340 120.300 -0.039 0.000 2.717 668 Y HA 0.027 4.577 4.550 0.000 0.000 0.330 668 Y C 0.897 176.778 175.900 -0.031 0.000 1.217 668 Y CA 1.351 59.396 58.100 -0.093 0.000 1.506 668 Y CB 0.506 38.835 38.460 -0.219 0.000 1.268 668 Y HN 0.939 nan 8.280 nan 0.000 0.561 669 A N 3.072 125.501 122.820 -0.651 0.000 3.408 669 A HA -0.279 4.041 4.320 0.000 0.000 0.269 669 A C 1.092 178.593 177.584 -0.139 0.000 1.124 669 A CA 1.787 53.563 52.037 -0.436 0.000 0.999 669 A CB -2.235 16.532 19.000 -0.388 0.000 1.067 669 A HN 0.694 nan 8.150 nan 0.000 0.815 670 V N -0.910 118.959 119.914 -0.075 0.000 2.602 670 V HA 0.049 4.170 4.120 0.000 0.000 0.235 670 V C 1.095 177.170 176.094 -0.033 0.000 1.087 670 V CA 1.184 63.468 62.300 -0.026 0.000 1.117 670 V CB -0.437 31.392 31.823 0.011 0.000 0.820 670 V HN 0.629 nan 8.190 nan 0.000 0.490 671 N N 1.206 119.890 118.700 -0.025 0.000 2.518 671 N HA 0.297 5.037 4.740 0.000 0.000 0.266 671 N C 0.030 175.516 175.510 -0.041 0.000 1.196 671 N CA 0.214 53.252 53.050 -0.020 0.000 0.947 671 N CB 0.776 39.264 38.487 0.001 0.000 1.098 671 N HN 0.570 nan 8.380 nan 0.000 0.450 672 T N -0.684 113.849 114.554 -0.036 0.000 2.902 672 T HA 0.189 4.539 4.350 0.000 0.000 0.280 672 T C 1.033 175.701 174.700 -0.053 0.000 0.992 672 T CA -0.848 61.222 62.100 -0.050 0.000 1.015 672 T CB 0.982 69.825 68.868 -0.042 0.000 1.044 672 T HN 0.327 nan 8.240 nan 0.000 0.520 673 L N 0.993 122.167 121.223 -0.082 0.000 2.083 673 L HA 0.111 4.451 4.340 0.000 0.000 0.209 673 L C 2.598 179.422 176.870 -0.077 0.000 1.083 673 L CA 1.801 56.575 54.840 -0.110 0.000 0.752 673 L CB -0.876 41.055 42.059 -0.213 0.000 0.899 673 L HN 0.871 nan 8.230 nan 0.000 0.433 674 K N -0.444 119.921 120.400 -0.059 0.000 2.026 674 K HA -0.226 4.094 4.320 0.000 0.000 0.208 674 K C 2.032 178.621 176.600 -0.018 0.000 1.048 674 K CA 1.929 58.196 56.287 -0.033 0.000 0.929 674 K CB -0.115 32.369 32.500 -0.026 0.000 0.713 674 K HN 0.476 nan 8.250 nan 0.000 0.439 675 E N -0.091 120.100 120.200 -0.016 0.000 2.049 675 E HA -0.208 4.142 4.350 0.000 0.000 0.198 675 E C 1.973 178.579 176.600 0.010 0.000 1.007 675 E CA 1.670 58.068 56.400 -0.004 0.000 0.809 675 E CB -0.009 29.689 29.700 -0.004 0.000 0.749 675 E HN 0.091 nan 8.360 nan 0.000 0.450 676 V N 1.422 121.342 119.914 0.009 0.000 2.287 676 V HA -0.277 3.843 4.120 0.000 0.000 0.248 676 V C 2.092 178.211 176.094 0.040 0.000 1.053 676 V CA 1.964 64.282 62.300 0.029 0.000 1.027 676 V CB -0.491 31.343 31.823 0.018 0.000 0.646 676 V HN 0.269 nan 8.190 nan 0.000 0.447 677 E N -0.156 120.056 120.200 0.020 0.000 2.077 677 E HA -0.190 4.160 4.350 0.000 0.000 0.193 677 E C 2.299 178.919 176.600 0.033 0.000 0.989 677 E CA 1.825 58.243 56.400 0.030 0.000 0.800 677 E CB -0.310 29.401 29.700 0.017 0.000 0.746 677 E HN 0.610 nan 8.360 nan 0.000 0.452 678 T N 0.982 115.547 114.554 0.018 0.000 2.708 678 T HA -0.164 4.186 4.350 0.000 0.000 0.266 678 T C 2.249 176.951 174.700 0.004 0.000 1.037 678 T CA 1.670 63.773 62.100 0.005 0.000 1.146 678 T CB -0.277 68.588 68.868 -0.006 0.000 0.865 678 T HN 0.221 nan 8.240 nan 0.000 0.435 679 S N 2.252 117.966 115.700 0.024 0.000 2.356 679 S HA -0.029 4.441 4.470 0.000 0.000 0.223 679 S C 2.098 176.775 174.600 0.129 0.000 1.032 679 S CA 0.923 59.146 58.200 0.037 0.000 1.005 679 S CB -0.906 62.356 63.200 0.103 0.000 0.867 679 S HN 0.339 nan 8.310 nan 0.000 0.449 680 L N 1.604 122.934 121.223 0.178 0.000 2.083 680 L HA -0.102 4.238 4.340 0.000 0.000 0.209 680 L C 2.814 179.780 176.870 0.159 0.000 1.083 680 L CA 1.258 56.230 54.840 0.221 0.000 0.752 680 L CB -0.693 41.447 42.059 0.135 0.000 0.899 680 L HN 0.311 nan 8.230 nan 0.000 0.433 681 S N -0.634 115.113 115.700 0.077 0.000 2.356 681 S HA -0.124 4.346 4.470 0.000 0.000 0.223 681 S C 2.029 176.634 174.600 0.009 0.000 1.032 681 S CA 0.866 59.090 58.200 0.041 0.000 1.005 681 S CB -0.223 62.987 63.200 0.017 0.000 0.867 681 S HN 0.337 nan 8.310 nan 0.000 0.449 682 R N 0.479 120.942 120.500 -0.062 0.000 2.117 682 R HA -0.069 4.271 4.340 0.000 0.000 0.243 682 R C 1.957 178.145 176.300 -0.188 0.000 1.143 682 R CA 1.304 57.305 56.100 -0.166 0.000 0.968 682 R CB -0.983 29.147 30.300 -0.284 0.000 0.863 682 R HN 0.459 nan 8.270 nan 0.000 0.444 683 F N 1.078 121.028 119.950 0.000 0.000 2.113 683 F HA -0.115 4.412 4.527 0.000 0.000 0.297 683 F C 1.396 177.194 175.800 -0.003 0.000 1.103 683 F CA 0.988 58.987 58.000 -0.002 0.000 1.248 683 F CB -0.032 38.968 39.000 0.000 0.000 0.999 683 F HN 0.008 nan 8.300 nan 0.000 0.475 684 E N -0.177 120.132 120.200 0.182 0.000 2.304 684 E HA 0.001 4.351 4.350 0.000 0.000 0.212 684 E C 1.067 177.700 176.600 0.055 0.000 1.185 684 E CA -0.114 56.347 56.400 0.102 0.000 1.326 684 E CB 0.156 29.910 29.700 0.089 0.000 1.283 684 E HN 0.406 nan 8.360 nan 0.000 0.440 685 Q N -0.278 119.545 119.800 0.039 0.000 2.313 685 Q HA 0.121 4.461 4.340 0.000 0.000 0.263 685 Q C 0.342 176.348 176.000 0.010 0.000 0.820 685 Q CA 0.249 56.059 55.803 0.012 0.000 0.974 685 Q CB 0.634 29.365 28.738 -0.012 0.000 1.156 685 Q HN 0.125 nan 8.270 nan 0.000 0.517 686 N N -0.392 118.323 118.700 0.024 0.000 2.234 686 N HA 0.206 4.946 4.740 0.000 0.000 0.227 686 N C 0.007 175.545 175.510 0.045 0.000 1.151 686 N CA 0.746 53.811 53.050 0.026 0.000 0.865 686 N CB 1.385 39.882 38.487 0.017 0.000 1.066 686 N HN 0.303 nan 8.380 nan 0.000 0.515 687 G N 0.814 109.643 108.800 0.049 0.000 2.225 687 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 687 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 687 G C -0.214 174.715 174.900 0.049 0.000 1.024 687 G CA 0.028 45.152 45.100 0.040 0.000 0.784 687 G HN 0.350 nan 8.290 nan 0.000 0.507 688 I N 1.578 122.209 120.570 0.101 0.000 2.306 688 I HA 0.330 4.500 4.170 0.000 0.000 0.288 688 I C -2.027 174.106 176.117 0.027 0.000 1.036 688 I CA -2.445 58.906 61.300 0.086 0.000 1.221 688 I CB 1.623 39.741 38.000 0.197 0.000 1.385 688 I HN -0.139 nan 8.210 nan 0.000 0.472 689 P HA 0.149 nan 4.420 nan 0.000 0.276 689 P C -0.708 176.522 177.300 -0.118 0.000 1.235 689 P CA -0.233 62.840 63.100 -0.046 0.000 0.772 689 P CB 0.887 32.562 31.700 -0.041 0.000 0.871 690 V N 4.947 124.793 119.914 -0.114 0.000 2.328 690 V HA 0.161 4.281 4.120 0.000 0.000 0.278 690 V C 1.604 177.638 176.094 -0.100 0.000 1.021 690 V CA -0.262 61.936 62.300 -0.169 0.000 0.838 690 V CB 1.195 32.904 31.823 -0.190 0.000 0.999 690 V HN 0.433 nan 8.190 nan 0.000 0.447 691 K N 3.784 124.101 120.400 -0.138 0.000 2.097 691 K HA 0.103 4.423 4.320 0.000 0.000 0.206 691 K C 0.808 177.386 176.600 -0.037 0.000 1.049 691 K CA 1.556 57.768 56.287 -0.126 0.000 0.933 691 K CB -0.147 32.187 32.500 -0.277 0.000 0.717 691 K HN 0.967 nan 8.250 nan 0.000 0.442 692 G N -2.420 106.348 108.800 -0.053 0.000 2.341 692 G HA2 0.379 4.340 3.960 0.000 0.000 0.299 692 G HA3 0.379 4.340 3.960 0.000 0.000 0.299 692 G C -1.816 173.117 174.900 0.055 0.000 1.274 692 G CA -0.535 44.620 45.100 0.092 0.000 0.853 692 G HN -0.102 nan 8.290 nan 0.000 0.493 693 V N 0.245 120.228 119.914 0.116 0.000 2.628 693 V HA 0.634 4.754 4.120 0.000 0.000 0.306 693 V C -0.424 175.738 176.094 0.113 0.000 1.045 693 V CA -0.600 61.753 62.300 0.089 0.000 0.905 693 V CB 1.716 33.586 31.823 0.078 0.000 0.997 693 V HN 0.603 nan 8.190 nan 0.000 0.436 694 I N 4.357 124.981 120.570 0.091 0.000 2.362 694 I HA 0.390 4.560 4.170 0.000 0.000 0.289 694 I C -0.451 175.718 176.117 0.086 0.000 0.994 694 I CA -0.272 61.087 61.300 0.098 0.000 1.158 694 I CB 1.582 39.636 38.000 0.090 0.000 1.315 694 I HN 0.381 nan 8.210 nan 0.000 0.451 695 L N 6.727 127.998 121.223 0.080 0.000 2.282 695 L HA 0.299 4.639 4.340 0.000 0.000 0.287 695 L C -0.015 176.888 176.870 0.055 0.000 1.075 695 L CA -0.138 54.746 54.840 0.073 0.000 0.839 695 L CB 0.257 42.360 42.059 0.073 0.000 1.219 695 L HN 0.588 nan 8.230 nan 0.000 0.434 696 N N 0.875 119.617 118.700 0.071 0.000 2.476 696 N HA 0.224 4.964 4.740 0.000 0.000 0.275 696 N C 0.235 175.765 175.510 0.033 0.000 1.190 696 N CA -0.033 53.054 53.050 0.061 0.000 0.977 696 N CB 1.286 39.828 38.487 0.091 0.000 1.200 696 N HN 0.411 nan 8.380 nan 0.000 0.515 697 S N -0.363 115.331 115.700 -0.011 0.000 3.631 697 S HA -0.167 4.303 4.470 0.000 0.000 0.366 697 S C 0.049 174.631 174.600 -0.029 0.000 0.993 697 S CA 0.187 58.385 58.200 -0.004 0.000 1.167 697 S CB -1.810 61.413 63.200 0.037 0.000 0.909 697 S HN 0.435 nan 8.310 nan 0.000 0.478 698 I N 1.950 122.327 120.570 -0.322 0.000 2.575 698 I HA 0.453 4.623 4.170 0.000 0.000 0.285 698 I C 0.495 176.119 176.117 -0.821 0.000 1.085 698 I CA -0.125 60.579 61.300 -0.994 0.000 1.403 698 I CB 0.562 37.794 38.000 -1.280 0.000 1.409 698 I HN 0.368 nan 8.210 nan 0.000 0.557 699 F N 3.053 122.496 119.950 -0.846 0.000 2.603 699 F HA 0.694 5.221 4.527 -0.000 0.000 0.317 699 F C -0.238 175.400 175.800 -0.270 0.000 1.066 699 F CA -1.390 56.369 58.000 -0.400 0.000 0.941 699 F CB 0.803 39.715 39.000 -0.145 0.000 1.291 699 F HN 0.240 nan 8.300 nan 0.000 0.472 700 R N 1.197 121.853 120.500 0.260 0.000 2.582 700 R HA 0.476 4.816 4.340 0.000 0.000 0.271 700 R C 0.356 176.776 176.300 0.199 0.000 1.078 700 R CA -0.459 55.813 56.100 0.286 0.000 1.127 700 R CB 0.981 31.418 30.300 0.228 0.000 1.038 700 R HN 0.850 nan 8.270 nan 0.000 0.500 701 R N 0.601 121.145 120.500 0.074 0.000 2.428 701 R HA 0.254 4.595 4.340 0.000 0.000 0.193 701 R C 0.299 176.591 176.300 -0.012 0.000 0.852 701 R CA 0.059 56.137 56.100 -0.037 0.000 1.055 701 R CB 0.358 30.433 30.300 -0.374 0.000 1.343 701 R HN 0.519 nan 8.270 nan 0.000 0.655 702 A N 0.902 123.746 122.820 0.040 0.000 2.242 702 A HA 0.579 4.899 4.320 0.000 0.000 0.304 702 A C 0.135 177.766 177.584 0.078 0.000 1.100 702 A CA -0.219 51.872 52.037 0.090 0.000 0.860 702 A CB 1.334 20.432 19.000 0.164 0.000 1.168 702 A HN 0.089 nan 8.150 nan 0.000 0.503 703 S N -1.839 113.909 115.700 0.080 0.000 2.589 703 S HA 0.487 4.957 4.470 0.000 0.000 0.210 703 S C -0.160 174.475 174.600 0.058 0.000 0.803 703 S CA 0.556 58.793 58.200 0.062 0.000 1.061 703 S CB -0.283 62.944 63.200 0.044 0.000 1.637 703 S HN 1.948 nan 8.310 nan 0.000 0.462 704 A N -0.173 122.696 122.820 0.082 0.000 2.679 704 A HA 0.353 4.674 4.320 0.000 0.000 0.168 704 A C 0.429 178.064 177.584 0.085 0.000 1.561 704 A CA -0.009 52.059 52.037 0.053 0.000 1.139 704 A CB -0.265 18.735 19.000 -0.001 0.000 1.395 704 A HN 0.584 nan 8.150 nan 0.000 0.483 705 Y N -0.893 119.442 120.300 0.059 0.000 2.526 705 Y HA 0.326 4.877 4.550 0.001 0.000 0.265 705 Y C 0.188 176.128 175.900 0.067 0.000 1.092 705 Y CA 0.515 58.650 58.100 0.057 0.000 1.277 705 Y CB 0.857 39.351 38.460 0.056 0.000 1.228 705 Y HN 0.302 nan 8.280 nan 0.000 0.507 706 Q N 2.013 121.965 119.800 0.253 0.000 2.418 706 Q HA -0.183 4.157 4.340 0.000 0.000 0.290 706 Q C -1.052 175.090 176.000 0.235 0.000 1.266 706 Q CA 1.119 57.046 55.803 0.207 0.000 0.732 706 Q CB -0.726 28.110 28.738 0.163 0.000 0.850 706 Q HN 0.648 nan 8.270 nan 0.000 0.314 707 D N 0.787 121.429 120.400 0.405 0.000 3.507 707 D HA 0.146 4.786 4.640 0.000 0.000 0.122 707 D C -0.913 175.560 176.300 0.288 0.000 1.556 707 D CA -0.144 54.047 54.000 0.318 0.000 1.328 707 D CB 0.340 41.281 40.800 0.235 0.000 2.250 707 D HN 0.353 nan 8.370 nan 0.000 0.349 708 Y N 0.340 120.660 120.300 0.033 0.000 2.685 708 Y HA 0.412 4.962 4.550 -0.000 0.000 0.284 708 Y C 0.556 176.436 175.900 -0.033 0.000 0.944 708 Y CA 0.746 58.864 58.100 0.031 0.000 1.107 708 Y CB 0.616 39.114 38.460 0.064 0.000 1.188 708 Y HN 0.639 nan 8.280 nan 0.000 0.635 709 G N 1.038 109.797 108.800 -0.069 0.000 2.284 709 G HA2 -0.370 3.590 3.960 0.000 0.000 0.247 709 G HA3 -0.370 3.590 3.960 0.000 0.000 0.247 709 G C -0.313 174.345 174.900 -0.404 0.000 1.012 709 G CA 0.474 45.489 45.100 -0.142 0.000 0.618 709 G HN 0.615 nan 8.290 nan 0.000 0.521 710 Y N 0.712 120.610 120.300 -0.670 0.000 2.425 710 Y HA 0.708 5.258 4.550 0.000 0.000 0.344 710 Y C -0.994 174.392 175.900 -0.855 0.000 0.969 710 Y CA -1.988 55.665 58.100 -0.746 0.000 1.052 710 Y CB 1.299 39.505 38.460 -0.423 0.000 1.215 710 Y HN 0.397 nan 8.280 nan 0.000 0.451 711 Y N 3.027 122.857 120.300 -0.783 0.000 2.470 711 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 711 Y C -0.937 174.439 175.900 -0.874 0.000 1.021 711 Y CA -1.206 56.415 58.100 -0.798 0.000 1.025 711 Y CB 1.823 40.052 38.460 -0.385 0.000 1.266 711 Y HN 0.452 nan 8.280 nan 0.000 0.448 712 E N 2.302 122.040 120.200 -0.771 0.000 2.246 712 E HA 0.312 4.662 4.350 0.000 0.000 0.266 712 E C -1.878 174.417 176.600 -0.508 0.000 0.880 712 E CA -0.940 55.175 56.400 -0.475 0.000 0.762 712 E CB 2.312 31.891 29.700 -0.201 0.000 1.180 712 E HN 0.669 nan 8.360 nan 0.000 0.416 713 Y N 1.735 122.051 120.300 0.028 0.000 2.334 713 Y HA 0.134 4.684 4.550 -0.000 0.000 0.336 713 Y C 0.902 176.865 175.900 0.106 0.000 0.960 713 Y CA -0.899 57.243 58.100 0.070 0.000 1.164 713 Y CB 1.176 39.682 38.460 0.076 0.000 1.155 713 Y HN 0.240 nan 8.280 nan 0.000 0.478 714 E N 3.419 123.742 120.200 0.204 0.000 2.148 714 E HA -0.057 4.293 4.350 0.000 0.000 0.308 714 E C -0.838 175.866 176.600 0.173 0.000 1.278 714 E CA -0.440 56.053 56.400 0.155 0.000 1.368 714 E CB -0.316 29.440 29.700 0.093 0.000 1.229 714 E HN 0.697 nan 8.360 nan 0.000 0.494 715 Y N 2.849 123.197 120.300 0.080 0.000 2.790 715 Y HA -0.047 4.503 4.550 0.000 0.000 0.348 715 Y C 0.042 175.962 175.900 0.034 0.000 1.183 715 Y CA -0.031 58.102 58.100 0.054 0.000 2.002 715 Y CB -0.143 38.344 38.460 0.046 0.000 2.086 715 Y HN -0.034 nan 8.280 nan 0.000 0.412 716 K N 2.278 122.653 120.400 -0.042 0.000 2.312 716 K HA 0.167 4.487 4.320 0.000 0.000 0.287 716 K C 0.527 177.064 176.600 -0.105 0.000 1.062 716 K CA -0.130 56.134 56.287 -0.038 0.000 0.934 716 K CB 0.826 33.320 32.500 -0.011 0.000 1.027 716 K HN 0.383 nan 8.250 nan 0.000 0.478 717 S N 1.714 117.381 115.700 -0.054 0.000 2.572 717 S HA -0.017 4.453 4.470 0.000 0.000 0.267 717 S C 0.439 175.009 174.600 -0.050 0.000 1.361 717 S CA -0.293 57.877 58.200 -0.051 0.000 1.009 717 S CB 0.309 63.507 63.200 -0.003 0.000 0.888 717 S HN 0.430 nan 8.310 nan 0.000 0.553 718 D N 1.064 121.437 120.400 -0.045 0.000 2.538 718 D HA 0.371 5.011 4.640 0.000 0.000 0.234 718 D C 0.929 177.219 176.300 -0.018 0.000 1.191 718 D CA -0.062 53.917 54.000 -0.035 0.000 0.828 718 D CB -0.651 40.126 40.800 -0.039 0.000 0.981 718 D HN 0.593 nan 8.370 nan 0.000 0.490 719 A N 0.000 122.813 122.820 -0.012 0.000 2.254 719 A HA 0.000 4.320 4.320 0.000 0.000 0.244 719 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 719 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486