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_I 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 0.000 175.491 175.510 -0.031 0.000 1.280 450 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 450 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 451 R N 0.212 120.690 120.500 -0.037 0.000 2.540 451 R HA 0.629 4.969 4.340 -0.000 0.000 0.287 451 R C 0.645 176.908 176.300 -0.062 0.000 0.980 451 R CA -0.371 55.705 56.100 -0.041 0.000 0.966 451 R CB 0.690 30.971 30.300 -0.032 0.000 1.106 451 R HN 0.592 nan 8.270 nan 0.000 0.480 452 G N 3.072 111.828 108.800 -0.073 0.000 2.474 452 G HA2 0.035 3.994 3.960 -0.000 0.000 0.233 452 G HA3 0.035 3.994 3.960 -0.000 0.000 0.233 452 G C 0.066 174.873 174.900 -0.154 0.000 1.278 452 G CA -0.389 44.646 45.100 -0.108 0.000 0.861 452 G HN 0.579 nan 8.290 nan 0.000 0.567 453 I N 1.416 121.884 120.570 -0.169 0.000 2.578 453 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 453 I C 0.973 176.904 176.117 -0.311 0.000 1.126 453 I CA 0.338 61.539 61.300 -0.165 0.000 1.380 453 I CB 0.898 38.848 38.000 -0.083 0.000 1.408 453 I HN 0.619 nan 8.210 nan 0.000 0.532 454 E N 2.679 122.760 120.200 -0.197 0.000 2.472 454 E HA 0.134 4.484 4.350 -0.000 0.000 0.196 454 E C 0.052 176.731 176.600 0.132 0.000 1.033 454 E CA 0.076 56.386 56.400 -0.149 0.000 0.886 454 E CB 0.561 30.268 29.700 0.012 0.000 0.944 454 E HN 0.493 nan 8.360 nan 0.000 0.492 455 S N -0.954 114.786 115.700 0.067 0.000 2.533 455 S HA 0.270 4.740 4.470 -0.000 0.000 0.271 455 S C -2.421 172.205 174.600 0.043 0.000 1.143 455 S CA -1.477 56.752 58.200 0.049 0.000 0.891 455 S CB 1.018 64.163 63.200 -0.092 0.000 1.105 455 S HN -0.247 nan 8.310 nan 0.000 0.468 456 P HA -0.093 nan 4.420 nan 0.000 0.220 456 P C 1.182 178.503 177.300 0.035 0.000 1.148 456 P CA 0.880 64.004 63.100 0.040 0.000 0.803 456 P CB 0.152 31.875 31.700 0.038 0.000 0.782 457 Q N -0.401 119.410 119.800 0.019 0.000 2.124 457 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 457 Q C 2.169 178.197 176.000 0.046 0.000 0.977 457 Q CA 1.180 56.997 55.803 0.024 0.000 0.850 457 Q CB -1.742 26.997 28.738 0.001 0.000 0.901 457 Q HN 0.181 nan 8.270 nan 0.000 0.429 458 V N 2.702 122.636 119.914 0.034 0.000 2.252 458 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 458 V C 2.453 178.613 176.094 0.111 0.000 1.056 458 V CA 2.284 64.616 62.300 0.054 0.000 1.022 458 V CB -0.972 30.844 31.823 -0.012 0.000 0.641 458 V HN 0.451 nan 8.190 nan 0.000 0.445 459 L N -2.618 118.644 121.223 0.065 0.000 2.375 459 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 459 L C 2.318 179.259 176.870 0.117 0.000 1.108 459 L CA 1.109 55.998 54.840 0.081 0.000 0.830 459 L CB -0.735 41.345 42.059 0.036 0.000 0.959 459 L HN 0.179 nan 8.230 nan 0.000 0.457 460 E N 1.974 122.229 120.200 0.091 0.000 2.072 460 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 460 E C 2.059 178.702 176.600 0.072 0.000 0.985 460 E CA 1.843 58.286 56.400 0.072 0.000 0.801 460 E CB -0.038 29.691 29.700 0.048 0.000 0.750 460 E HN 0.818 nan 8.360 nan 0.000 0.452 461 E N -0.055 120.198 120.200 0.088 0.000 2.268 461 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 461 E C 0.933 177.500 176.600 -0.054 0.000 0.995 461 E CA 1.051 57.468 56.400 0.028 0.000 0.836 461 E CB -0.344 29.369 29.700 0.021 0.000 0.763 461 E HN 0.332 nan 8.360 nan 0.000 0.491 462 H N -0.050 119.028 119.070 0.014 0.000 2.524 462 H HA 0.285 4.840 4.556 -0.000 0.000 0.280 462 H C 0.782 176.123 175.328 0.022 0.000 1.018 462 H CA 0.502 56.560 56.048 0.016 0.000 1.165 462 H CB 0.880 30.652 29.762 0.016 0.000 1.411 462 H HN 0.392 nan 8.280 nan 0.000 0.569 463 G N 0.939 109.790 108.800 0.086 0.000 2.198 463 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 463 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 463 G C -0.079 174.870 174.900 0.082 0.000 1.042 463 G CA 0.130 45.269 45.100 0.066 0.000 0.791 463 G HN 0.381 nan 8.290 nan 0.000 0.502 464 I N 2.014 122.642 120.570 0.096 0.000 2.359 464 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 464 I C 0.735 176.909 176.117 0.095 0.000 1.018 464 I CA -0.591 60.766 61.300 0.094 0.000 1.173 464 I CB 1.712 39.766 38.000 0.091 0.000 1.326 464 I HN 0.263 nan 8.210 nan 0.000 0.462 465 S N 5.558 121.326 115.700 0.113 0.000 2.481 465 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 465 S C -0.107 174.585 174.600 0.153 0.000 1.247 465 S CA -0.825 57.445 58.200 0.116 0.000 1.053 465 S CB 1.024 64.301 63.200 0.129 0.000 0.925 465 S HN 0.312 nan 8.310 nan 0.000 0.491 466 V N 5.014 124.983 119.914 0.090 0.000 2.372 466 V HA 0.113 4.233 4.120 -0.000 0.000 0.261 466 V C 0.396 176.539 176.094 0.082 0.000 1.055 466 V CA -0.272 62.090 62.300 0.103 0.000 0.930 466 V CB -0.763 31.102 31.823 0.069 0.000 1.031 466 V HN 0.977 nan 8.190 nan 0.000 0.479 467 Y N 3.353 123.676 120.300 0.039 0.000 2.395 467 Y HA 0.334 4.884 4.550 -0.000 0.000 0.293 467 Y C 1.224 177.150 175.900 0.043 0.000 1.123 467 Y CA 1.069 59.193 58.100 0.040 0.000 1.227 467 Y CB 0.504 38.985 38.460 0.034 0.000 1.012 467 Y HN 0.713 nan 8.280 nan 0.000 0.552 468 A N -1.382 121.536 122.820 0.162 0.000 2.605 468 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 468 A C -0.976 176.659 177.584 0.085 0.000 1.062 468 A CA -0.668 51.437 52.037 0.113 0.000 0.682 468 A CB 0.821 19.892 19.000 0.119 0.000 1.278 468 A HN -0.141 nan 8.150 nan 0.000 0.410 469 S N 1.212 116.955 115.700 0.073 0.000 2.542 469 S HA 0.432 4.902 4.470 -0.000 0.000 0.245 469 S C -0.610 173.979 174.600 -0.019 0.000 1.325 469 S CA -0.165 58.041 58.200 0.010 0.000 1.176 469 S CB 0.012 63.233 63.200 0.035 0.000 1.045 469 S HN 0.500 nan 8.310 nan 0.000 0.481 470 I N 4.579 125.134 120.570 -0.023 0.000 2.379 470 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 470 I C -2.179 173.879 176.117 -0.099 0.000 1.063 470 I CA -2.008 59.300 61.300 0.014 0.000 1.351 470 I CB 0.643 38.716 38.000 0.121 0.000 1.410 470 I HN 0.267 nan 8.210 nan 0.000 0.505 471 P HA 0.083 nan 4.420 nan 0.000 0.273 471 P C -0.536 176.743 177.300 -0.035 0.000 1.250 471 P CA -0.554 62.462 63.100 -0.141 0.000 0.793 471 P CB 0.638 32.368 31.700 0.050 0.000 1.011 472 L N 0.935 122.145 121.223 -0.021 0.000 2.315 472 L HA 0.195 4.535 4.340 -0.000 0.000 0.283 472 L C 0.400 177.304 176.870 0.056 0.000 1.089 472 L CA -0.063 54.785 54.840 0.014 0.000 0.833 472 L CB 0.170 42.268 42.059 0.065 0.000 1.170 472 L HN 0.288 nan 8.230 nan 0.000 0.442 473 S N 3.102 118.843 115.700 0.068 0.000 2.422 473 S HA 0.085 4.555 4.470 -0.000 0.000 0.283 473 S C 0.899 175.592 174.600 0.154 0.000 1.163 473 S CA -0.557 57.732 58.200 0.149 0.000 1.054 473 S CB 1.003 64.346 63.200 0.238 0.000 0.967 473 S HN 0.802 nan 8.310 nan 0.000 0.499 474 E N 4.016 124.308 120.200 0.153 0.000 2.204 474 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 474 E C 1.201 177.904 176.600 0.172 0.000 0.989 474 E CA 1.170 57.645 56.400 0.124 0.000 0.824 474 E CB -0.139 29.618 29.700 0.095 0.000 0.756 474 E HN 0.942 nan 8.360 nan 0.000 0.477 475 W N 0.689 122.016 121.300 0.044 0.000 2.355 475 W HA -0.239 4.421 4.660 -0.000 0.000 0.309 475 W C 2.330 178.883 176.519 0.057 0.000 1.206 475 W CA 1.837 59.213 57.345 0.051 0.000 1.284 475 W CB -0.188 29.311 29.460 0.065 0.000 1.145 475 W HN 0.104 nan 8.180 nan 0.000 0.502 476 Q N 1.115 121.251 119.800 0.558 0.000 2.046 476 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 476 Q C 2.228 178.305 176.000 0.128 0.000 0.975 476 Q CA 2.354 58.406 55.803 0.415 0.000 0.836 476 Q CB -0.603 28.388 28.738 0.421 0.000 0.896 476 Q HN 0.269 nan 8.270 nan 0.000 0.428 477 K N -0.755 119.691 120.400 0.077 0.000 2.074 477 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 477 K C 1.856 178.439 176.600 -0.028 0.000 1.048 477 K CA 1.332 57.624 56.287 0.009 0.000 0.926 477 K CB -0.309 32.194 32.500 0.004 0.000 0.713 477 K HN 0.301 nan 8.250 nan 0.000 0.444 478 A N 1.052 123.839 122.820 -0.056 0.000 1.855 478 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 478 A C 2.078 179.564 177.584 -0.162 0.000 1.191 478 A CA 1.510 53.478 52.037 -0.116 0.000 0.613 478 A CB -0.423 18.483 19.000 -0.158 0.000 0.829 478 A HN 0.239 nan 8.150 nan 0.000 0.442 479 R N 0.219 120.571 120.500 -0.246 0.000 2.152 479 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 479 R C 1.349 177.587 176.300 -0.103 0.000 1.117 479 R CA 1.424 57.376 56.100 -0.247 0.000 0.981 479 R CB -0.313 29.735 30.300 -0.419 0.000 0.870 479 R HN 0.530 nan 8.270 nan 0.000 0.451 480 D N -0.876 119.494 120.400 -0.051 0.000 2.149 480 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 480 D C 1.398 177.678 176.300 -0.033 0.000 0.972 480 D CA 1.151 55.141 54.000 -0.016 0.000 0.835 480 D CB -0.053 40.750 40.800 0.006 0.000 0.966 480 D HN 0.052 nan 8.370 nan 0.000 0.476 481 S N 0.003 115.674 115.700 -0.047 0.000 2.522 481 S HA 0.082 4.552 4.470 -0.000 0.000 0.227 481 S C 0.805 175.374 174.600 -0.052 0.000 0.986 481 S CA -0.056 58.116 58.200 -0.047 0.000 0.929 481 S CB 0.221 63.392 63.200 -0.049 0.000 0.769 481 S HN 0.076 nan 8.310 nan 0.000 0.529 493 Q N -0.399 119.454 119.800 0.088 0.000 3.236 493 Q HA -0.155 4.185 4.340 -0.000 0.000 0.025 493 Q C -0.722 175.386 176.000 0.181 0.000 1.711 493 Q CA 0.719 56.643 55.803 0.201 0.000 0.240 493 Q CB -0.602 28.354 28.738 0.364 0.000 0.585 493 Q HN 0.648 nan 8.270 nan 0.000 0.322 494 S N 1.527 117.329 115.700 0.170 0.000 2.769 494 S HA 0.220 4.689 4.470 -0.000 0.000 0.258 494 S C 0.127 174.814 174.600 0.145 0.000 1.080 494 S CA 0.134 58.412 58.200 0.130 0.000 0.943 494 S CB 0.816 64.059 63.200 0.070 0.000 0.893 494 S HN 0.593 nan 8.310 nan 0.000 0.490 495 Q N 0.281 120.194 119.800 0.189 0.000 2.377 495 Q HA 0.443 4.782 4.340 -0.000 0.000 0.279 495 Q C -1.887 174.264 176.000 0.252 0.000 1.049 495 Q CA -0.660 55.266 55.803 0.205 0.000 0.825 495 Q CB 2.078 30.949 28.738 0.222 0.000 1.401 495 Q HN 0.379 nan 8.270 nan 0.000 0.404 496 L N 4.135 125.459 121.223 0.169 0.000 2.410 496 L HA -0.014 4.326 4.340 -0.000 0.000 0.273 496 L C 1.473 178.379 176.870 0.061 0.000 1.144 496 L CA 0.121 55.023 54.840 0.103 0.000 0.863 496 L CB 0.593 42.686 42.059 0.058 0.000 1.140 496 L HN 0.762 nan 8.230 nan 0.000 0.463 497 L N 4.724 125.948 121.223 0.001 0.000 2.217 497 L HA -0.079 4.260 4.340 -0.000 0.000 0.211 497 L C 2.350 179.063 176.870 -0.261 0.000 1.107 497 L CA 1.919 56.642 54.840 -0.194 0.000 0.783 497 L CB -0.273 41.773 42.059 -0.021 0.000 0.919 497 L HN 0.749 nan 8.230 nan 0.000 0.442 498 A N -1.498 121.219 122.820 -0.171 0.000 2.070 498 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 498 A C 2.078 179.594 177.584 -0.114 0.000 1.159 498 A CA 1.854 53.805 52.037 -0.143 0.000 0.656 498 A CB -0.540 18.390 19.000 -0.117 0.000 0.800 498 A HN 0.320 nan 8.150 nan 0.000 0.453 499 V N -1.377 118.482 119.914 -0.092 0.000 2.627 499 V HA 0.068 4.188 4.120 -0.000 0.000 0.239 499 V C 2.746 178.792 176.094 -0.081 0.000 1.077 499 V CA 1.177 63.448 62.300 -0.048 0.000 1.103 499 V CB -1.132 30.700 31.823 0.014 0.000 0.802 499 V HN 0.493 nan 8.190 nan 0.000 0.482 500 G N 0.468 109.197 108.800 -0.119 0.000 2.446 500 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 500 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 500 G C 0.797 175.439 174.900 -0.429 0.000 1.168 500 G CA 1.290 46.307 45.100 -0.137 0.000 0.771 500 G HN 0.519 nan 8.290 nan 0.000 0.551 501 N N -0.358 117.854 118.700 -0.812 0.000 2.707 501 N HA 0.345 5.084 4.740 -0.000 0.000 0.249 501 N C -2.257 173.009 175.510 -0.408 0.000 1.299 501 N CA -1.758 50.862 53.050 -0.717 0.000 0.769 501 N CB 1.780 39.435 38.487 -1.388 0.000 1.236 501 N HN -0.138 nan 8.380 nan 0.000 0.524 502 P HA -0.022 nan 4.420 nan 0.000 0.226 502 P C 0.995 178.235 177.300 -0.100 0.000 1.153 502 P CA 1.008 64.021 63.100 -0.146 0.000 0.777 502 P CB 0.152 31.796 31.700 -0.094 0.000 0.794 503 T N -5.035 109.464 114.554 -0.092 0.000 3.055 503 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 503 T C 0.856 175.539 174.700 -0.028 0.000 1.111 503 T CA -0.069 62.006 62.100 -0.040 0.000 1.118 503 T CB -0.856 68.000 68.868 -0.020 0.000 0.909 503 T HN 0.021 nan 8.240 nan 0.000 0.501 504 D N 1.199 121.558 120.400 -0.069 0.000 2.571 504 D HA -0.030 4.610 4.640 -0.000 0.000 0.231 504 D C 1.270 177.584 176.300 0.024 0.000 1.133 504 D CA 0.107 54.090 54.000 -0.029 0.000 0.862 504 D CB 0.639 41.393 40.800 -0.076 0.000 1.179 504 D HN 0.221 nan 8.370 nan 0.000 0.474 505 L N 3.479 124.741 121.223 0.064 0.000 2.127 505 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 505 L C 2.516 179.447 176.870 0.101 0.000 1.089 505 L CA 1.270 56.165 54.840 0.091 0.000 0.757 505 L CB -0.337 41.792 42.059 0.117 0.000 0.899 505 L HN 0.481 nan 8.230 nan 0.000 0.434 506 A N 0.274 123.161 122.820 0.112 0.000 1.902 506 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 506 A C 2.114 179.752 177.584 0.091 0.000 1.181 506 A CA 1.322 53.448 52.037 0.148 0.000 0.623 506 A CB -0.387 18.769 19.000 0.259 0.000 0.818 506 A HN 0.267 nan 8.150 nan 0.000 0.443 507 I N 0.074 120.663 120.570 0.033 0.000 2.315 507 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 507 I C 2.261 178.375 176.117 -0.006 0.000 1.117 507 I CA 1.066 62.351 61.300 -0.026 0.000 1.404 507 I CB -1.454 36.503 38.000 -0.073 0.000 1.071 507 I HN 0.325 nan 8.210 nan 0.000 0.419 508 E N 1.064 121.276 120.200 0.020 0.000 2.110 508 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 508 E C 2.317 178.941 176.600 0.040 0.000 0.988 508 E CA 1.354 57.772 56.400 0.029 0.000 0.804 508 E CB -0.073 29.656 29.700 0.047 0.000 0.745 508 E HN 0.449 nan 8.360 nan 0.000 0.458 509 A N 0.858 123.716 122.820 0.063 0.000 1.930 509 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 509 A C 2.272 179.889 177.584 0.055 0.000 1.175 509 A CA 0.859 52.942 52.037 0.076 0.000 0.627 509 A CB -0.496 18.567 19.000 0.104 0.000 0.815 509 A HN 0.166 nan 8.150 nan 0.000 0.443 510 I N -1.059 119.530 120.570 0.031 0.000 2.439 510 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 510 I C 2.661 178.774 176.117 -0.006 0.000 1.139 510 I CA 0.884 62.185 61.300 0.001 0.000 1.438 510 I CB -0.231 37.739 38.000 -0.050 0.000 1.085 510 I HN 0.252 nan 8.210 nan 0.000 0.427 511 R N 0.155 120.651 120.500 -0.006 0.000 2.115 511 R HA -0.089 4.250 4.340 -0.000 0.000 0.230 511 R C 2.467 178.772 176.300 0.008 0.000 1.111 511 R CA 1.460 57.555 56.100 -0.009 0.000 0.976 511 R CB -0.230 30.062 30.300 -0.013 0.000 0.870 511 R HN 0.270 nan 8.270 nan 0.000 0.445 512 S N 1.228 116.942 115.700 0.024 0.000 2.368 512 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 512 S C 1.771 176.406 174.600 0.059 0.000 1.030 512 S CA 0.884 59.105 58.200 0.034 0.000 0.999 512 S CB -0.199 63.027 63.200 0.043 0.000 0.844 512 S HN 0.169 nan 8.310 nan 0.000 0.459 513 L N 2.351 123.615 121.223 0.069 0.000 2.046 513 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 513 L C 2.341 179.264 176.870 0.089 0.000 1.077 513 L CA 1.679 56.579 54.840 0.100 0.000 0.747 513 L CB -0.553 41.552 42.059 0.076 0.000 0.896 513 L HN 0.160 nan 8.230 nan 0.000 0.432 514 R N -1.209 119.320 120.500 0.047 0.000 2.091 514 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 514 R C 1.927 178.278 176.300 0.085 0.000 1.136 514 R CA 2.055 58.180 56.100 0.042 0.000 0.959 514 R CB -0.460 29.842 30.300 0.003 0.000 0.856 514 R HN 0.440 nan 8.270 nan 0.000 0.437 515 T N 0.160 114.756 114.554 0.071 0.000 2.746 515 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 515 T C 1.952 176.743 174.700 0.152 0.000 1.039 515 T CA 1.638 63.784 62.100 0.076 0.000 1.142 515 T CB -0.156 68.726 68.868 0.023 0.000 0.866 515 T HN 0.263 nan 8.240 nan 0.000 0.444 516 S N 1.206 117.008 115.700 0.170 0.000 2.368 516 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 516 S C 1.959 176.760 174.600 0.334 0.000 1.030 516 S CA 0.658 59.021 58.200 0.271 0.000 0.999 516 S CB -0.420 62.981 63.200 0.334 0.000 0.844 516 S HN 0.180 nan 8.310 nan 0.000 0.459 517 L N 1.303 122.658 121.223 0.219 0.000 2.017 517 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 517 L C 2.422 179.362 176.870 0.117 0.000 1.073 517 L CA 1.674 56.585 54.840 0.117 0.000 0.745 517 L CB -0.669 41.422 42.059 0.053 0.000 0.894 517 L HN 0.424 nan 8.230 nan 0.000 0.432 518 H N -1.221 117.896 119.070 0.077 0.000 2.321 518 H HA -0.303 4.252 4.556 -0.000 0.000 0.295 518 H C 2.211 177.598 175.328 0.099 0.000 1.102 518 H CA 2.617 58.705 56.048 0.067 0.000 1.266 518 H CB -0.255 29.547 29.762 0.067 0.000 1.363 518 H HN 0.382 nan 8.280 nan 0.000 0.492 519 F N 1.028 121.060 119.950 0.137 0.000 2.084 519 F HA -0.052 4.474 4.527 -0.000 0.000 0.296 519 F C 2.723 178.540 175.800 0.029 0.000 1.111 519 F CA 1.720 59.771 58.000 0.086 0.000 1.224 519 F CB -0.823 38.243 39.000 0.109 0.000 0.991 519 F HN 0.194 nan 8.300 nan 0.000 0.471 520 A N 0.408 123.211 122.820 -0.028 0.000 1.978 520 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 520 A C 2.284 179.750 177.584 -0.196 0.000 1.170 520 A CA 1.998 53.959 52.037 -0.126 0.000 0.636 520 A CB -0.778 18.250 19.000 0.046 0.000 0.810 520 A HN 0.556 nan 8.150 nan 0.000 0.448 521 M N -1.600 117.900 119.600 -0.167 0.000 2.388 521 M HA 0.048 4.527 4.480 -0.000 0.000 0.265 521 M C 2.314 178.493 176.300 -0.202 0.000 1.088 521 M CA 0.850 56.048 55.300 -0.170 0.000 1.134 521 M CB -0.152 32.360 32.600 -0.146 0.000 1.384 521 M HN 0.534 nan 8.290 nan 0.000 0.447 522 M N 0.593 120.040 119.600 -0.254 0.000 2.229 522 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 522 M C 1.734 177.900 176.300 -0.222 0.000 1.063 522 M CA 1.873 57.032 55.300 -0.236 0.000 1.114 522 M CB -0.409 32.051 32.600 -0.234 0.000 1.387 522 M HN 0.318 nan 8.290 nan 0.000 0.420 523 Q N -0.139 119.478 119.800 -0.306 0.000 2.046 523 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 523 Q C 2.064 177.961 176.000 -0.171 0.000 0.975 523 Q CA 1.840 57.478 55.803 -0.274 0.000 0.836 523 Q CB -0.300 28.215 28.738 -0.372 0.000 0.896 523 Q HN 0.697 nan 8.270 nan 0.000 0.428 524 A N 0.184 122.908 122.820 -0.159 0.000 2.067 524 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 524 A C 1.073 178.600 177.584 -0.095 0.000 1.158 524 A CA 1.315 53.283 52.037 -0.115 0.000 0.661 524 A CB 0.037 18.968 19.000 -0.114 0.000 0.801 524 A HN 0.424 nan 8.150 nan 0.000 0.452 525 Q N -1.532 118.205 119.800 -0.105 0.000 3.458 525 Q HA -0.249 4.091 4.340 -0.000 0.000 0.210 525 Q C 0.432 176.383 176.000 -0.081 0.000 2.737 525 Q CA 1.505 57.256 55.803 -0.087 0.000 0.294 525 Q CB -1.929 26.770 28.738 -0.065 0.000 0.233 525 Q HN 0.784 nan 8.270 nan 0.000 0.500 526 N N 2.494 121.151 118.700 -0.071 0.000 2.454 526 N HA -0.025 4.715 4.740 -0.000 0.000 0.260 526 N C 0.433 175.900 175.510 -0.073 0.000 1.218 526 N CA 1.096 54.109 53.050 -0.061 0.000 0.904 526 N CB 0.350 38.809 38.487 -0.046 0.000 1.065 526 N HN 0.448 nan 8.380 nan 0.000 0.462 527 N N 2.178 120.839 118.700 -0.065 0.000 2.313 527 N HA 0.027 4.767 4.740 -0.000 0.000 0.207 527 N C -0.734 174.740 175.510 -0.060 0.000 1.141 527 N CA -0.257 52.752 53.050 -0.069 0.000 0.830 527 N CB 0.171 38.621 38.487 -0.062 0.000 1.008 527 N HN 0.095 nan 8.380 nan 0.000 0.481 528 V N 1.261 121.144 119.914 -0.052 0.000 2.427 528 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 528 V C -0.101 175.965 176.094 -0.047 0.000 1.034 528 V CA -0.920 61.355 62.300 -0.041 0.000 0.893 528 V CB 1.693 33.506 31.823 -0.017 0.000 0.982 528 V HN 0.297 nan 8.190 nan 0.000 0.452 529 L N 6.365 127.559 121.223 -0.049 0.000 2.410 529 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 529 L C -1.020 175.825 176.870 -0.040 0.000 0.983 529 L CA -0.534 54.269 54.840 -0.061 0.000 0.822 529 L CB 1.924 43.936 42.059 -0.078 0.000 1.285 529 L HN 0.850 nan 8.230 nan 0.000 0.409 530 M N 5.061 124.632 119.600 -0.048 0.000 2.336 530 M HA 0.448 4.928 4.480 -0.000 0.000 0.342 530 M C -1.474 174.796 176.300 -0.049 0.000 1.128 530 M CA -0.571 54.714 55.300 -0.024 0.000 1.016 530 M CB 1.838 34.431 32.600 -0.012 0.000 1.665 530 M HN 0.754 nan 8.290 nan 0.000 0.445 531 M N 4.053 123.644 119.600 -0.015 0.000 2.125 531 M HA 0.405 4.885 4.480 -0.000 0.000 0.321 531 M C -0.864 175.452 176.300 0.026 0.000 0.983 531 M CA 0.125 55.419 55.300 -0.010 0.000 0.934 531 M CB 1.778 34.377 32.600 -0.000 0.000 1.542 531 M HN 0.747 nan 8.290 nan 0.000 0.424 532 T N 2.418 116.989 114.554 0.028 0.000 2.916 532 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 532 T C -0.496 174.264 174.700 0.100 0.000 1.064 532 T CA -0.498 61.659 62.100 0.095 0.000 1.011 532 T CB 1.407 70.383 68.868 0.179 0.000 1.152 532 T HN 0.773 nan 8.240 nan 0.000 0.510 533 G N 0.476 109.350 108.800 0.123 0.000 2.714 533 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 533 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 533 G C 0.567 175.535 174.900 0.113 0.000 1.308 533 G CA -0.427 44.736 45.100 0.106 0.000 0.964 533 G HN 0.633 nan 8.290 nan 0.000 0.484 534 V N 0.145 120.112 119.914 0.087 0.000 2.273 534 V HA 0.115 4.235 4.120 -0.000 0.000 0.242 534 V C 1.595 177.718 176.094 0.048 0.000 1.035 534 V CA 1.941 64.283 62.300 0.070 0.000 1.013 534 V CB -0.229 31.627 31.823 0.055 0.000 0.652 534 V HN 0.881 nan 8.190 nan 0.000 0.452 535 S N -0.755 114.972 115.700 0.044 0.000 2.671 535 S HA 0.659 5.129 4.470 -0.000 0.000 0.299 535 S C -3.153 171.472 174.600 0.042 0.000 1.116 535 S CA -1.635 56.586 58.200 0.034 0.000 0.912 535 S CB 1.995 65.209 63.200 0.023 0.000 1.130 535 S HN 0.103 nan 8.310 nan 0.000 0.501 536 P HA 0.349 nan 4.420 nan 0.000 0.272 536 P C -0.446 176.881 177.300 0.045 0.000 1.230 536 P CA 0.111 63.238 63.100 0.046 0.000 0.788 536 P CB 0.363 32.085 31.700 0.037 0.000 0.949 537 S N 0.044 115.778 115.700 0.058 0.000 3.697 537 S HA -0.162 4.308 4.470 -0.000 0.000 0.388 537 S C 0.808 175.434 174.600 0.043 0.000 0.941 537 S CA 0.878 59.110 58.200 0.053 0.000 1.247 537 S CB -2.079 61.140 63.200 0.032 0.000 0.904 537 S HN 0.670 nan 8.310 nan 0.000 0.518 538 I N -3.176 117.428 120.570 0.056 0.000 4.323 538 I HA 0.557 4.727 4.170 -0.000 0.000 0.328 538 I C 1.285 177.433 176.117 0.052 0.000 1.310 538 I CA 0.316 61.645 61.300 0.049 0.000 1.186 538 I CB 0.552 38.584 38.000 0.055 0.000 1.130 538 I HN 0.568 nan 8.210 nan 0.000 0.411 539 G N 3.024 111.874 108.800 0.084 0.000 2.141 539 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.164 539 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.164 539 G C 0.784 175.812 174.900 0.214 0.000 1.009 539 G CA 0.326 45.507 45.100 0.136 0.000 0.677 539 G HN 0.496 nan 8.290 nan 0.000 0.508 540 M N -1.090 118.601 119.600 0.151 0.000 2.213 540 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 540 M C 1.924 178.293 176.300 0.115 0.000 1.062 540 M CA 2.343 57.719 55.300 0.126 0.000 1.105 540 M CB -1.098 31.560 32.600 0.095 0.000 1.385 540 M HN 0.013 nan 8.290 nan 0.000 0.417 541 T N 1.032 115.659 114.554 0.122 0.000 2.812 541 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 541 T C 1.355 176.106 174.700 0.085 0.000 1.042 541 T CA 1.508 63.643 62.100 0.059 0.000 1.140 541 T CB -0.530 68.336 68.868 -0.003 0.000 0.870 541 T HN 0.505 nan 8.240 nan 0.000 0.445 542 F N 2.363 122.330 119.950 0.027 0.000 2.046 542 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 542 F C 2.186 178.003 175.800 0.027 0.000 1.123 542 F CA 1.208 59.233 58.000 0.042 0.000 1.199 542 F CB -0.694 38.347 39.000 0.069 0.000 0.972 542 F HN -0.097 nan 8.300 nan 0.000 0.474 543 V N -0.273 119.720 119.914 0.131 0.000 2.261 543 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 543 V C 2.793 178.836 176.094 -0.086 0.000 1.047 543 V CA 1.862 64.159 62.300 -0.004 0.000 1.015 543 V CB -1.274 30.626 31.823 0.128 0.000 0.642 543 V HN 0.740 nan 8.190 nan 0.000 0.446 544 C N 0.183 119.464 119.300 -0.032 0.000 2.413 544 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 544 C C 3.130 178.069 174.990 -0.084 0.000 1.228 544 C CA 1.105 60.093 59.018 -0.049 0.000 1.731 544 C CB -1.237 26.496 27.740 -0.013 0.000 2.042 544 C HN 0.612 nan 8.230 nan 0.000 0.468 545 A N 0.336 123.118 122.820 -0.064 0.000 1.877 545 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 545 A C 1.840 179.365 177.584 -0.099 0.000 1.186 545 A CA 2.339 54.370 52.037 -0.010 0.000 0.620 545 A CB -0.986 18.018 19.000 0.008 0.000 0.822 545 A HN 0.795 nan 8.150 nan 0.000 0.443 546 N N -0.656 117.917 118.700 -0.211 0.000 2.244 546 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 546 N C 1.537 176.911 175.510 -0.227 0.000 1.016 546 N CA 1.175 54.067 53.050 -0.264 0.000 0.866 546 N CB -0.206 38.000 38.487 -0.469 0.000 0.980 546 N HN 0.422 nan 8.380 nan 0.000 0.430 547 L N 0.834 121.933 121.223 -0.207 0.000 2.027 547 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 547 L C 2.052 178.775 176.870 -0.244 0.000 1.074 547 L CA 1.442 56.177 54.840 -0.176 0.000 0.745 547 L CB -0.940 41.045 42.059 -0.124 0.000 0.898 547 L HN 0.128 nan 8.230 nan 0.000 0.433 548 A N -0.308 122.302 122.820 -0.349 0.000 1.908 548 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 548 A C 2.469 179.572 177.584 -0.802 0.000 1.181 548 A CA 2.077 53.746 52.037 -0.612 0.000 0.627 548 A CB -1.296 17.208 19.000 -0.827 0.000 0.818 548 A HN 0.602 nan 8.150 nan 0.000 0.445 549 A N -0.809 121.603 122.820 -0.679 0.000 1.883 549 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 549 A C 2.273 179.727 177.584 -0.216 0.000 1.186 549 A CA 1.951 53.774 52.037 -0.357 0.000 0.624 549 A CB -1.075 17.869 19.000 -0.094 0.000 0.822 549 A HN 0.469 nan 8.150 nan 0.000 0.444 550 V N 0.007 119.807 119.914 -0.190 0.000 2.515 550 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 550 V C 2.360 178.384 176.094 -0.117 0.000 1.058 550 V CA 1.913 64.137 62.300 -0.127 0.000 1.064 550 V CB -0.483 31.274 31.823 -0.110 0.000 0.675 550 V HN 0.577 nan 8.190 nan 0.000 0.461 551 I N 0.369 120.845 120.570 -0.157 0.000 2.286 551 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 551 I C 2.663 178.719 176.117 -0.102 0.000 1.104 551 I CA 1.603 62.831 61.300 -0.119 0.000 1.397 551 I CB -0.497 37.423 38.000 -0.134 0.000 1.072 551 I HN 0.467 nan 8.210 nan 0.000 0.417 552 S N 0.664 116.276 115.700 -0.146 0.000 2.399 552 S HA -0.256 4.214 4.470 -0.000 0.000 0.231 552 S C 1.869 176.454 174.600 -0.026 0.000 1.022 552 S CA 1.070 59.229 58.200 -0.069 0.000 0.983 552 S CB -0.557 62.611 63.200 -0.053 0.000 0.803 552 S HN 0.511 nan 8.310 nan 0.000 0.480 553 Q N 0.242 120.018 119.800 -0.041 0.000 2.500 553 Q HA 0.048 4.388 4.340 -0.000 0.000 0.213 553 Q C 1.001 176.988 176.000 -0.022 0.000 0.974 553 Q CA 1.125 56.913 55.803 -0.024 0.000 0.918 553 Q CB -0.295 28.424 28.738 -0.033 0.000 0.980 553 Q HN 0.518 nan 8.270 nan 0.000 0.505 554 T N 0.483 115.022 114.554 -0.026 0.000 3.163 554 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 554 T C -0.167 174.528 174.700 -0.008 0.000 1.056 554 T CA -0.143 61.944 62.100 -0.021 0.000 0.947 554 T CB -0.279 68.573 68.868 -0.027 0.000 1.016 554 T HN 0.449 nan 8.240 nan 0.000 0.554 555 N N 2.232 120.932 118.700 -0.001 0.000 2.648 555 N HA -0.155 4.584 4.740 -0.000 0.000 0.265 555 N C -1.205 174.314 175.510 0.016 0.000 1.100 555 N CA 0.621 53.676 53.050 0.009 0.000 0.715 555 N CB -0.373 38.118 38.487 0.007 0.000 0.881 555 N HN 0.178 nan 8.380 nan 0.000 0.548 556 K N 1.297 121.709 120.400 0.021 0.000 2.502 556 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 556 K C -0.538 176.094 176.600 0.054 0.000 0.938 556 K CA -0.845 55.461 56.287 0.030 0.000 0.819 556 K CB 1.394 33.908 32.500 0.023 0.000 1.333 556 K HN 0.109 nan 8.250 nan 0.000 0.434 557 R N 1.611 122.166 120.500 0.090 0.000 2.220 557 R HA 0.288 4.628 4.340 -0.000 0.000 0.340 557 R C -0.433 176.006 176.300 0.232 0.000 1.076 557 R CA -0.444 55.774 56.100 0.196 0.000 0.920 557 R CB 0.201 30.617 30.300 0.193 0.000 1.062 557 R HN 0.279 nan 8.270 nan 0.000 0.469 558 V N 5.202 125.180 119.914 0.107 0.000 2.435 558 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 558 V C -0.148 175.832 176.094 -0.190 0.000 1.030 558 V CA -0.989 61.268 62.300 -0.070 0.000 0.881 558 V CB 1.686 33.405 31.823 -0.174 0.000 0.983 558 V HN 0.448 nan 8.190 nan 0.000 0.445 559 L N 6.020 126.955 121.223 -0.479 0.000 2.333 559 L HA 0.702 5.041 4.340 -0.000 0.000 0.280 559 L C -0.907 175.859 176.870 -0.175 0.000 1.004 559 L CA -0.428 54.094 54.840 -0.530 0.000 0.820 559 L CB 1.521 42.896 42.059 -1.140 0.000 1.247 559 L HN 0.646 nan 8.230 nan 0.000 0.416 560 L N 6.633 127.871 121.223 0.025 0.000 2.287 560 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 560 L C -1.019 175.881 176.870 0.049 0.000 1.022 560 L CA -0.009 54.879 54.840 0.080 0.000 0.814 560 L CB 1.013 43.229 42.059 0.262 0.000 1.217 560 L HN 0.564 nan 8.230 nan 0.000 0.420 561 I N 4.431 125.028 120.570 0.045 0.000 2.339 561 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 561 I C -0.489 175.683 176.117 0.091 0.000 0.994 561 I CA -0.527 60.818 61.300 0.076 0.000 1.191 561 I CB 1.388 39.444 38.000 0.093 0.000 1.343 561 I HN 0.534 nan 8.210 nan 0.000 0.458 562 D N 5.772 126.225 120.400 0.089 0.000 2.422 562 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 562 D C 0.443 176.804 176.300 0.102 0.000 1.190 562 D CA -0.200 53.849 54.000 0.082 0.000 0.905 562 D CB 0.760 41.603 40.800 0.072 0.000 1.034 562 D HN 0.531 nan 8.370 nan 0.000 0.507 563 C N 2.421 121.784 119.300 0.105 0.000 2.576 563 C HA 0.074 4.534 4.460 -0.000 0.000 0.267 563 C C 0.860 175.885 174.990 0.057 0.000 1.364 563 C CA -0.383 58.691 59.018 0.092 0.000 1.723 563 C CB -0.976 26.825 27.740 0.102 0.000 1.778 563 C HN 0.519 nan 8.230 nan 0.000 0.572 564 D N 0.735 121.176 120.400 0.068 0.000 2.517 564 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 564 D C 0.896 177.240 176.300 0.075 0.000 1.158 564 D CA 0.040 54.081 54.000 0.067 0.000 0.992 564 D CB 0.086 40.933 40.800 0.080 0.000 1.058 564 D HN 0.389 nan 8.370 nan 0.000 0.516 565 M N 1.597 121.230 119.600 0.056 0.000 2.628 565 M HA 0.069 4.549 4.480 -0.000 0.000 0.232 565 M C 1.472 177.804 176.300 0.053 0.000 1.128 565 M CA 0.348 55.681 55.300 0.056 0.000 1.040 565 M CB 0.440 33.061 32.600 0.035 0.000 1.608 565 M HN 0.127 nan 8.290 nan 0.000 0.507 566 R N 0.304 120.838 120.500 0.056 0.000 2.084 566 R HA 0.118 4.458 4.340 -0.000 0.000 0.209 566 R C 1.162 177.503 176.300 0.069 0.000 1.173 566 R CA 0.742 56.872 56.100 0.051 0.000 1.053 566 R CB 0.298 30.621 30.300 0.038 0.000 0.948 566 R HN 0.156 nan 8.270 nan 0.000 0.460 567 K N 0.304 120.758 120.400 0.090 0.000 2.501 567 K HA 0.212 4.532 4.320 -0.000 0.000 0.204 567 K C -0.037 176.678 176.600 0.192 0.000 1.067 567 K CA -0.204 56.151 56.287 0.114 0.000 1.060 567 K CB 1.902 34.456 32.500 0.091 0.000 0.873 567 K HN 0.117 nan 8.250 nan 0.000 0.540 568 G N 1.369 110.276 108.800 0.178 0.000 2.254 568 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.253 568 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.253 568 G C 0.036 175.061 174.900 0.210 0.000 1.246 568 G CA 0.217 45.424 45.100 0.178 0.000 0.946 568 G HN 0.505 nan 8.290 nan 0.000 0.474 569 Y N -0.136 120.103 120.300 -0.100 0.000 2.721 569 Y HA 0.260 4.809 4.550 -0.000 0.000 0.251 569 Y C 1.721 177.348 175.900 -0.455 0.000 1.136 569 Y CA -0.022 57.858 58.100 -0.366 0.000 1.142 569 Y CB -0.278 38.078 38.460 -0.172 0.000 1.212 569 Y HN 0.486 nan 8.280 nan 0.000 0.565 570 T N -2.711 111.529 114.554 -0.522 0.000 2.833 570 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 570 T C 1.645 176.191 174.700 -0.256 0.000 1.054 570 T CA 1.899 63.785 62.100 -0.357 0.000 1.135 570 T CB -0.838 67.929 68.868 -0.168 0.000 0.869 570 T HN 0.750 nan 8.240 nan 0.000 0.466 571 H N 1.065 120.113 119.070 -0.037 0.000 2.387 571 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 571 H C 2.210 177.538 175.328 0.000 0.000 1.090 571 H CA 1.586 57.621 56.048 -0.022 0.000 1.332 571 H CB -0.505 29.259 29.762 0.005 0.000 1.386 571 H HN 0.574 nan 8.280 nan 0.000 0.516 572 E N 0.948 121.029 120.200 -0.198 0.000 2.072 572 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 572 E C 2.136 178.742 176.600 0.010 0.000 0.985 572 E CA 0.581 56.980 56.400 -0.001 0.000 0.801 572 E CB 0.043 29.745 29.700 0.003 0.000 0.750 572 E HN 0.326 nan 8.360 nan 0.000 0.452 573 L N 0.142 121.330 121.223 -0.058 0.000 2.492 573 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 573 L C 1.394 178.247 176.870 -0.028 0.000 1.132 573 L CA 0.569 55.398 54.840 -0.018 0.000 0.850 573 L CB 0.334 42.370 42.059 -0.039 0.000 0.966 573 L HN 0.209 nan 8.230 nan 0.000 0.454 574 L N -1.557 119.624 121.223 -0.071 0.000 2.766 574 L HA 0.435 4.775 4.340 -0.000 0.000 0.242 574 L C 0.858 177.678 176.870 -0.084 0.000 1.136 574 L CA 0.236 55.008 54.840 -0.113 0.000 0.933 574 L CB 0.021 41.919 42.059 -0.268 0.000 1.241 574 L HN 0.165 nan 8.230 nan 0.000 0.522 575 G N 1.430 110.214 108.800 -0.028 0.000 2.546 575 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.285 575 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.285 575 G C -0.180 174.718 174.900 -0.003 0.000 1.105 575 G CA 0.185 45.285 45.100 -0.001 0.000 1.189 575 G HN 0.189 nan 8.290 nan 0.000 0.534 576 T N 1.250 115.822 114.554 0.030 0.000 2.900 576 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 576 T C 0.162 174.904 174.700 0.070 0.000 1.142 576 T CA -0.462 61.658 62.100 0.034 0.000 1.007 576 T CB 1.501 70.375 68.868 0.010 0.000 1.156 576 T HN 0.736 nan 8.240 nan 0.000 0.490 577 N N 1.132 119.847 118.700 0.026 0.000 2.493 577 N HA 0.172 4.912 4.740 -0.000 0.000 0.275 577 N C 0.036 175.504 175.510 -0.069 0.000 1.186 577 N CA -0.474 52.569 53.050 -0.011 0.000 0.978 577 N CB 0.609 39.086 38.487 -0.016 0.000 1.184 577 N HN 0.450 nan 8.380 nan 0.000 0.487 578 N N -0.016 118.574 118.700 -0.184 0.000 2.268 578 N HA 0.071 4.810 4.740 -0.000 0.000 0.204 578 N C -0.860 174.568 175.510 -0.137 0.000 1.124 578 N CA -0.269 52.614 53.050 -0.279 0.000 0.838 578 N CB 0.038 38.166 38.487 -0.599 0.000 0.994 578 N HN 0.364 nan 8.380 nan 0.000 0.489 579 V N 1.865 121.729 119.914 -0.082 0.000 2.572 579 V HA 0.039 4.159 4.120 -0.000 0.000 0.291 579 V C 0.300 176.371 176.094 -0.038 0.000 1.039 579 V CA -0.454 61.816 62.300 -0.051 0.000 1.055 579 V CB 0.253 32.055 31.823 -0.036 0.000 0.969 579 V HN 0.421 nan 8.190 nan 0.000 0.482 580 N N 3.130 121.811 118.700 -0.032 0.000 2.696 580 N HA -0.144 4.595 4.740 -0.000 0.000 0.256 580 N C 0.346 175.845 175.510 -0.019 0.000 1.031 580 N CA 1.077 54.111 53.050 -0.025 0.000 0.730 580 N CB -0.754 37.717 38.487 -0.027 0.000 0.894 580 N HN 1.020 nan 8.380 nan 0.000 0.544 581 G N -0.636 108.155 108.800 -0.015 0.000 2.510 581 G HA2 0.402 4.362 3.960 -0.000 0.000 0.280 581 G HA3 0.402 4.362 3.960 -0.000 0.000 0.280 581 G C 1.321 176.234 174.900 0.021 0.000 1.386 581 G CA -0.210 44.893 45.100 0.005 0.000 1.047 581 G HN 0.260 nan 8.290 nan 0.000 0.527 582 L N 0.359 121.611 121.223 0.048 0.000 2.021 582 L HA -0.155 4.184 4.340 -0.000 0.000 0.215 582 L C 3.023 179.929 176.870 0.060 0.000 1.074 582 L CA 2.920 57.805 54.840 0.074 0.000 0.760 582 L CB -0.738 41.389 42.059 0.113 0.000 0.889 582 L HN 0.568 nan 8.230 nan 0.000 0.433 583 S N -0.900 114.826 115.700 0.043 0.000 2.359 583 S HA -0.291 4.179 4.470 -0.000 0.000 0.223 583 S C 1.893 176.505 174.600 0.019 0.000 1.039 583 S CA 1.837 60.054 58.200 0.029 0.000 1.042 583 S CB -0.403 62.809 63.200 0.020 0.000 0.915 583 S HN 0.635 nan 8.310 nan 0.000 0.439 584 E N 0.980 121.185 120.200 0.009 0.000 2.038 584 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 584 E C 2.000 178.598 176.600 -0.004 0.000 1.000 584 E CA 1.632 58.031 56.400 -0.002 0.000 0.803 584 E CB -0.477 29.216 29.700 -0.012 0.000 0.750 584 E HN 0.664 nan 8.360 nan 0.000 0.448 585 I N 0.441 121.009 120.570 -0.003 0.000 2.151 585 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 585 I C 2.232 178.351 176.117 0.003 0.000 1.080 585 I CA 1.131 62.422 61.300 -0.015 0.000 1.339 585 I CB -0.342 37.645 38.000 -0.020 0.000 1.039 585 I HN 0.084 nan 8.210 nan 0.000 0.409 586 L N 0.034 121.277 121.223 0.034 0.000 2.083 586 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 586 L C 2.498 179.385 176.870 0.028 0.000 1.083 586 L CA 1.386 56.256 54.840 0.051 0.000 0.752 586 L CB -0.416 41.688 42.059 0.075 0.000 0.899 586 L HN 0.243 nan 8.230 nan 0.000 0.433 587 I N -0.618 119.961 120.570 0.016 0.000 2.567 587 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 587 I C 1.753 177.872 176.117 0.002 0.000 1.184 587 I CA 1.238 62.542 61.300 0.008 0.000 1.451 587 I CB -0.203 37.800 38.000 0.004 0.000 1.089 587 I HN 0.513 nan 8.210 nan 0.000 0.441 588 G N -0.710 108.088 108.800 -0.002 0.000 2.278 588 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.210 588 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.210 588 G C 1.130 176.019 174.900 -0.018 0.000 1.000 588 G CA 0.347 45.441 45.100 -0.010 0.000 0.635 588 G HN 0.238 nan 8.290 nan 0.000 0.495 589 Q N 1.441 121.231 119.800 -0.017 0.000 2.105 589 Q HA 0.056 4.396 4.340 -0.000 0.000 0.217 589 Q C 1.391 177.373 176.000 -0.031 0.000 1.029 589 Q CA 3.709 59.499 55.803 -0.021 0.000 0.899 589 Q CB -0.687 28.039 28.738 -0.019 0.000 1.000 589 Q HN 2.287 nan 8.270 nan 0.000 0.414 590 G N -1.092 107.683 108.800 -0.042 0.000 2.355 590 G HA2 0.059 4.019 3.960 -0.000 0.000 0.619 590 G HA3 0.059 4.019 3.960 -0.000 0.000 0.619 590 G C -1.506 173.343 174.900 -0.085 0.000 1.337 590 G CA -0.203 44.861 45.100 -0.061 0.000 0.993 590 G HN 0.352 nan 8.290 nan 0.000 0.599 591 D N -1.023 119.308 120.400 -0.114 0.000 3.293 591 D HA -0.131 4.509 4.640 -0.000 0.000 0.252 591 D C 1.532 177.681 176.300 -0.251 0.000 1.073 591 D CA 1.039 54.944 54.000 -0.159 0.000 0.957 591 D CB -0.896 39.834 40.800 -0.118 0.000 0.987 591 D HN 0.628 nan 8.370 nan 0.000 0.422 592 I N 0.179 120.540 120.570 -0.349 0.000 2.252 592 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 592 I C 2.418 177.871 176.117 -1.107 0.000 1.102 592 I CA 1.557 62.506 61.300 -0.584 0.000 1.385 592 I CB -0.118 37.581 38.000 -0.501 0.000 1.064 592 I HN 0.252 nan 8.210 nan 0.000 0.414 593 T N -0.677 113.345 114.554 -0.886 0.000 2.821 593 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 593 T C 1.808 176.309 174.700 -0.331 0.000 1.046 593 T CA 1.890 63.552 62.100 -0.731 0.000 1.139 593 T CB -0.524 68.183 68.868 -0.268 0.000 0.871 593 T HN 0.343 nan 8.240 nan 0.000 0.454 594 T N 1.842 116.252 114.554 -0.239 0.000 2.894 594 T HA 0.241 4.591 4.350 -0.000 0.000 0.258 594 T C 2.517 177.181 174.700 -0.059 0.000 1.043 594 T CA 0.701 62.747 62.100 -0.090 0.000 1.141 594 T CB -0.724 68.100 68.868 -0.073 0.000 0.873 594 T HN 0.422 nan 8.240 nan 0.000 0.449 595 A N 2.399 125.140 122.820 -0.133 0.000 1.913 595 A HA -0.137 4.183 4.320 -0.000 0.000 0.236 595 A C 1.637 179.245 177.584 0.040 0.000 1.760 595 A CA 1.761 53.758 52.037 -0.068 0.000 0.740 595 A CB -1.582 17.340 19.000 -0.131 0.000 0.847 595 A HN 0.764 nan 8.150 nan 0.000 0.508 596 A N -0.133 122.779 122.820 0.153 0.000 2.567 596 A HA 0.384 4.704 4.320 -0.000 0.000 0.240 596 A C 0.315 177.988 177.584 0.148 0.000 1.053 596 A CA 0.531 52.710 52.037 0.236 0.000 0.755 596 A CB -0.119 19.169 19.000 0.481 0.000 0.978 596 A HN 0.532 nan 8.150 nan 0.000 0.507 597 K N 3.620 124.076 120.400 0.093 0.000 2.292 597 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 597 K C -2.967 173.648 176.600 0.024 0.000 0.940 597 K CA -1.831 54.484 56.287 0.048 0.000 0.811 597 K CB 1.850 34.362 32.500 0.019 0.000 1.120 597 K HN 0.374 nan 8.250 nan 0.000 0.428 598 P HA 0.017 nan 4.420 nan 0.000 0.276 598 P C -0.300 176.964 177.300 -0.061 0.000 1.230 598 P CA -0.310 62.790 63.100 0.001 0.000 0.776 598 P CB 0.803 32.519 31.700 0.026 0.000 0.888 599 T N -1.869 112.602 114.554 -0.138 0.000 2.884 599 T HA 0.224 4.574 4.350 -0.000 0.000 0.277 599 T C 1.366 175.999 174.700 -0.112 0.000 0.976 599 T CA -0.136 61.837 62.100 -0.212 0.000 0.956 599 T CB 0.209 68.757 68.868 -0.534 0.000 1.113 599 T HN 0.295 nan 8.240 nan 0.000 0.554 600 S N -0.668 114.975 115.700 -0.095 0.000 2.547 600 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 600 S C 0.441 175.043 174.600 0.003 0.000 0.980 600 S CA 0.050 58.233 58.200 -0.029 0.000 0.941 600 S CB -0.930 62.262 63.200 -0.013 0.000 0.763 600 S HN 0.584 nan 8.310 nan 0.000 0.532 601 I N 2.032 122.606 120.570 0.007 0.000 2.377 601 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 601 I C 0.499 176.688 176.117 0.120 0.000 0.987 601 I CA -0.564 60.799 61.300 0.104 0.000 1.185 601 I CB 1.368 39.530 38.000 0.270 0.000 1.341 601 I HN 0.163 nan 8.210 nan 0.000 0.455 602 A N 5.204 128.086 122.820 0.103 0.000 2.483 602 A HA 0.270 4.590 4.320 -0.000 0.000 0.238 602 A C 0.982 178.645 177.584 0.132 0.000 1.070 602 A CA -0.063 52.031 52.037 0.094 0.000 0.770 602 A CB -0.115 18.923 19.000 0.065 0.000 1.008 602 A HN 0.879 nan 8.150 nan 0.000 0.497 603 K N -1.386 119.090 120.400 0.126 0.000 3.193 603 K HA -0.201 4.119 4.320 -0.000 0.000 0.294 603 K C -0.588 176.145 176.600 0.221 0.000 1.185 603 K CA 1.360 57.733 56.287 0.143 0.000 0.866 603 K CB -1.338 31.218 32.500 0.094 0.000 1.227 603 K HN 0.557 nan 8.250 nan 0.000 0.467 604 F N 2.051 122.022 119.950 0.035 0.000 2.434 604 F HA 0.376 4.902 4.527 -0.000 0.000 0.355 604 F C -0.546 175.262 175.800 0.015 0.000 1.115 604 F CA -1.745 56.259 58.000 0.007 0.000 1.010 604 F CB 0.782 39.775 39.000 -0.012 0.000 1.234 604 F HN -0.141 nan 8.300 nan 0.000 0.439 605 D N 5.131 125.682 120.400 0.253 0.000 2.228 605 D HA 0.531 5.171 4.640 -0.000 0.000 0.247 605 D C -1.256 175.041 176.300 -0.005 0.000 0.995 605 D CA -0.255 53.785 54.000 0.066 0.000 0.903 605 D CB 2.876 43.777 40.800 0.170 0.000 1.205 605 D HN 0.539 nan 8.370 nan 0.000 0.459 606 L N 0.721 121.915 121.223 -0.048 0.000 2.431 606 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 606 L C -1.581 175.303 176.870 0.024 0.000 0.978 606 L CA -0.474 54.347 54.840 -0.031 0.000 0.822 606 L CB 1.780 43.766 42.059 -0.123 0.000 1.310 606 L HN 0.339 nan 8.230 nan 0.000 0.409 607 I N 7.187 127.788 120.570 0.050 0.000 2.347 607 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 607 I C -2.025 174.135 176.117 0.071 0.000 1.058 607 I CA -1.715 59.626 61.300 0.069 0.000 1.202 607 I CB 1.216 39.271 38.000 0.093 0.000 1.386 607 I HN 0.502 nan 8.210 nan 0.000 0.475 608 P HA 0.121 nan 4.420 nan 0.000 0.275 608 P C 0.359 177.724 177.300 0.108 0.000 1.266 608 P CA -0.399 62.774 63.100 0.122 0.000 0.793 608 P CB 0.621 32.418 31.700 0.162 0.000 1.074 609 R N 0.039 120.626 120.500 0.144 0.000 2.105 609 R HA 0.076 4.416 4.340 -0.000 0.000 0.239 609 R C 1.290 177.626 176.300 0.061 0.000 1.135 609 R CA 1.011 57.175 56.100 0.107 0.000 0.967 609 R CB -1.508 28.869 30.300 0.128 0.000 0.861 609 R HN 0.674 nan 8.270 nan 0.000 0.442 610 G N 0.204 109.017 108.800 0.023 0.000 2.660 610 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 610 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 610 G C -1.314 173.575 174.900 -0.018 0.000 1.345 610 G CA -0.113 44.978 45.100 -0.015 0.000 0.877 610 G HN 0.464 nan 8.290 nan 0.000 0.549 611 Q N -0.536 119.254 119.800 -0.018 0.000 2.352 611 Q HA 0.407 4.747 4.340 -0.000 0.000 0.260 611 Q C 0.736 176.742 176.000 0.009 0.000 0.976 611 Q CA -0.412 55.384 55.803 -0.010 0.000 0.881 611 Q CB 0.876 29.607 28.738 -0.013 0.000 1.235 611 Q HN 0.716 nan 8.270 nan 0.000 0.419 612 V N 7.792 127.717 119.914 0.018 0.000 2.452 612 V HA 0.023 4.143 4.120 -0.000 0.000 0.286 612 V C -1.695 174.408 176.094 0.016 0.000 0.995 612 V CA -0.567 61.748 62.300 0.025 0.000 1.116 612 V CB -0.181 31.660 31.823 0.031 0.000 0.954 612 V HN 0.754 nan 8.190 nan 0.000 0.473 613 P HA 0.355 nan 4.420 nan 0.000 0.278 613 P C -2.091 175.213 177.300 0.007 0.000 1.258 613 P CA -1.879 61.226 63.100 0.009 0.000 0.811 613 P CB 0.741 32.445 31.700 0.008 0.000 1.063 614 P HA -0.010 nan 4.420 nan 0.000 0.231 614 P C -0.051 177.249 177.300 0.000 0.000 1.168 614 P CA 0.964 64.065 63.100 0.003 0.000 0.779 614 P CB 0.122 31.823 31.700 0.002 0.000 0.844 615 N N -0.838 117.861 118.700 -0.001 0.000 2.813 615 N HA 0.195 4.934 4.740 -0.000 0.000 0.282 615 N C -2.539 172.965 175.510 -0.010 0.000 1.748 615 N CA -1.935 51.112 53.050 -0.005 0.000 0.860 615 N CB 0.919 39.404 38.487 -0.004 0.000 1.204 615 N HN -0.056 nan 8.380 nan 0.000 0.490 616 P HA -0.112 nan 4.420 nan 0.000 0.215 616 P C 1.574 178.847 177.300 -0.044 0.000 1.157 616 P CA 1.565 64.652 63.100 -0.021 0.000 0.859 616 P CB 0.188 31.881 31.700 -0.011 0.000 0.786 617 S N -0.077 115.600 115.700 -0.040 0.000 2.370 617 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 617 S C 1.840 176.410 174.600 -0.049 0.000 1.033 617 S CA 1.384 59.554 58.200 -0.050 0.000 1.011 617 S CB -1.355 61.824 63.200 -0.035 0.000 0.852 617 S HN 0.104 nan 8.310 nan 0.000 0.457 618 E N 1.615 121.797 120.200 -0.031 0.000 2.106 618 E HA 0.106 4.456 4.350 -0.000 0.000 0.192 618 E C 2.044 178.632 176.600 -0.020 0.000 0.984 618 E CA 0.834 57.223 56.400 -0.019 0.000 0.806 618 E CB -0.470 29.224 29.700 -0.010 0.000 0.750 618 E HN 0.485 nan 8.360 nan 0.000 0.458 619 L N -0.009 121.198 121.223 -0.027 0.000 2.056 619 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 619 L C 2.141 178.983 176.870 -0.047 0.000 1.078 619 L CA 0.858 55.686 54.840 -0.019 0.000 0.749 619 L CB -0.360 41.694 42.059 -0.010 0.000 0.901 619 L HN 0.184 nan 8.230 nan 0.000 0.433 620 L N -1.213 119.923 121.223 -0.146 0.000 2.275 620 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 620 L C 2.451 179.213 176.870 -0.180 0.000 1.119 620 L CA 0.760 55.380 54.840 -0.367 0.000 0.790 620 L CB -0.291 41.484 42.059 -0.474 0.000 0.919 620 L HN 0.284 nan 8.230 nan 0.000 0.443 621 M N -0.215 119.352 119.600 -0.056 0.000 2.394 621 M HA -0.045 4.434 4.480 -0.000 0.000 0.264 621 M C 1.465 177.806 176.300 0.067 0.000 1.073 621 M CA 0.445 55.758 55.300 0.021 0.000 1.111 621 M CB -0.092 32.514 32.600 0.010 0.000 1.401 621 M HN 0.316 nan 8.290 nan 0.000 0.448 622 S N -0.482 115.256 115.700 0.062 0.000 2.584 622 S HA 0.006 4.475 4.470 -0.000 0.000 0.270 622 S C 0.924 175.591 174.600 0.112 0.000 1.346 622 S CA -0.268 57.979 58.200 0.078 0.000 1.018 622 S CB 0.660 63.898 63.200 0.064 0.000 0.899 622 S HN 0.469 nan 8.310 nan 0.000 0.542 623 E N 0.734 120.984 120.200 0.084 0.000 2.208 623 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 623 E C 2.248 178.880 176.600 0.053 0.000 0.988 623 E CA 0.554 57.000 56.400 0.076 0.000 0.828 623 E CB -0.043 29.690 29.700 0.055 0.000 0.763 623 E HN 0.611 nan 8.360 nan 0.000 0.478 624 R N -0.298 120.235 120.500 0.054 0.000 2.120 624 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 624 R C 2.033 178.352 176.300 0.032 0.000 1.123 624 R CA 1.077 57.196 56.100 0.032 0.000 0.975 624 R CB -0.215 30.105 30.300 0.034 0.000 0.866 624 R HN 0.174 nan 8.270 nan 0.000 0.446 625 F N 1.017 120.923 119.950 -0.073 0.000 2.113 625 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 625 F C 2.236 177.901 175.800 -0.226 0.000 1.103 625 F CA 1.417 59.339 58.000 -0.130 0.000 1.248 625 F CB -0.421 38.495 39.000 -0.140 0.000 0.999 625 F HN -0.028 nan 8.300 nan 0.000 0.475 626 A N -0.029 122.629 122.820 -0.271 0.000 1.933 626 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 626 A C 2.149 179.626 177.584 -0.179 0.000 1.175 626 A CA 1.864 53.701 52.037 -0.333 0.000 0.628 626 A CB -0.864 18.118 19.000 -0.030 0.000 0.814 626 A HN 0.563 nan 8.150 nan 0.000 0.444 627 E N -0.823 119.318 120.200 -0.098 0.000 2.051 627 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 627 E C 2.000 178.585 176.600 -0.025 0.000 0.991 627 E CA 1.337 57.715 56.400 -0.037 0.000 0.799 627 E CB -0.289 29.397 29.700 -0.023 0.000 0.748 627 E HN 0.541 nan 8.360 nan 0.000 0.449 628 L N 0.851 122.014 121.223 -0.101 0.000 2.017 628 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 628 L C 2.261 179.129 176.870 -0.003 0.000 1.073 628 L CA 1.434 56.249 54.840 -0.043 0.000 0.745 628 L CB -0.421 41.560 42.059 -0.130 0.000 0.894 628 L HN -0.075 nan 8.230 nan 0.000 0.432 629 V N 0.433 120.184 119.914 -0.272 0.000 2.343 629 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 629 V C 2.457 178.515 176.094 -0.060 0.000 1.051 629 V CA 2.017 64.179 62.300 -0.230 0.000 1.036 629 V CB -1.122 30.458 31.823 -0.404 0.000 0.654 629 V HN 0.676 nan 8.190 nan 0.000 0.451 630 N N -0.715 117.967 118.700 -0.028 0.000 2.120 630 N HA -0.260 4.480 4.740 -0.000 0.000 0.188 630 N C 1.605 177.154 175.510 0.065 0.000 1.024 630 N CA 2.041 55.104 53.050 0.022 0.000 0.852 630 N CB -0.390 38.117 38.487 0.034 0.000 1.003 630 N HN 0.616 nan 8.380 nan 0.000 0.424 631 W N 1.233 122.506 121.300 -0.045 0.000 2.353 631 W HA -0.051 4.609 4.660 -0.000 0.000 0.319 631 W C 2.327 178.862 176.519 0.027 0.000 1.207 631 W CA 2.501 59.836 57.345 -0.016 0.000 1.291 631 W CB -0.948 28.500 29.460 -0.019 0.000 1.159 631 W HN 0.154 nan 8.180 nan 0.000 0.478 632 A N 0.094 122.869 122.820 -0.076 0.000 1.892 632 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 632 A C 2.171 179.668 177.584 -0.145 0.000 1.188 632 A CA 2.955 54.871 52.037 -0.202 0.000 0.631 632 A CB -1.744 17.267 19.000 0.020 0.000 0.822 632 A HN 0.422 nan 8.150 nan 0.000 0.447 633 S N -0.833 114.809 115.700 -0.096 0.000 2.353 633 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 633 S C 2.112 176.646 174.600 -0.111 0.000 1.035 633 S CA 2.159 60.315 58.200 -0.074 0.000 1.025 633 S CB -0.311 62.859 63.200 -0.049 0.000 0.902 633 S HN 0.470 nan 8.310 nan 0.000 0.440 634 K N 2.039 122.349 120.400 -0.151 0.000 2.032 634 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 634 K C 0.718 177.172 176.600 -0.244 0.000 1.048 634 K CA 1.725 57.914 56.287 -0.163 0.000 0.927 634 K CB -0.289 32.137 32.500 -0.124 0.000 0.712 634 K HN 0.758 nan 8.250 nan 0.000 0.441 635 N N -1.008 117.430 118.700 -0.436 0.000 2.699 635 N HA 0.168 4.908 4.740 -0.000 0.000 0.317 635 N C -1.222 173.865 175.510 -0.705 0.000 1.661 635 N CA -0.505 52.223 53.050 -0.537 0.000 0.979 635 N CB 0.119 38.263 38.487 -0.572 0.000 1.329 635 N HN -0.044 nan 8.380 nan 0.000 0.497 636 Y N -0.955 119.178 120.300 -0.279 0.000 2.624 636 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 636 Y C 0.186 176.006 175.900 -0.134 0.000 1.155 636 Y CA -1.142 56.840 58.100 -0.196 0.000 1.046 636 Y CB 1.694 40.033 38.460 -0.203 0.000 1.316 636 Y HN -0.087 nan 8.280 nan 0.000 0.457 637 D N 0.713 121.188 120.400 0.125 0.000 2.137 637 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 637 D C -0.439 175.871 176.300 0.017 0.000 0.970 637 D CA 1.510 55.534 54.000 0.041 0.000 0.837 637 D CB 0.639 41.464 40.800 0.041 0.000 0.981 637 D HN 0.220 nan 8.370 nan 0.000 0.475 638 L N 0.175 121.410 121.223 0.019 0.000 2.482 638 L HA 0.274 4.614 4.340 -0.000 0.000 0.263 638 L C -1.401 175.415 176.870 -0.090 0.000 0.957 638 L CA -0.629 54.186 54.840 -0.040 0.000 0.836 638 L CB 2.689 44.715 42.059 -0.054 0.000 1.324 638 L HN -0.347 nan 8.230 nan 0.000 0.406 639 V N 4.967 124.826 119.914 -0.092 0.000 2.409 639 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 639 V C -0.589 175.455 176.094 -0.084 0.000 1.020 639 V CA -0.545 61.685 62.300 -0.116 0.000 0.848 639 V CB 1.543 33.310 31.823 -0.093 0.000 0.990 639 V HN 0.454 nan 8.190 nan 0.000 0.430 640 L N 6.103 127.276 121.223 -0.083 0.000 2.313 640 L HA 0.601 4.941 4.340 -0.000 0.000 0.283 640 L C -0.400 176.464 176.870 -0.011 0.000 1.013 640 L CA 0.068 54.876 54.840 -0.053 0.000 0.816 640 L CB 1.657 43.671 42.059 -0.075 0.000 1.236 640 L HN 0.505 nan 8.230 nan 0.000 0.419 641 I N 2.446 123.025 120.570 0.015 0.000 2.354 641 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 641 I C -0.611 175.540 176.117 0.057 0.000 1.007 641 I CA -0.644 60.693 61.300 0.061 0.000 1.167 641 I CB 1.562 39.631 38.000 0.115 0.000 1.320 641 I HN 0.482 nan 8.210 nan 0.000 0.458 642 D N 5.511 125.945 120.400 0.056 0.000 2.277 642 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 642 D C -0.129 176.211 176.300 0.067 0.000 1.134 642 D CA 0.110 54.140 54.000 0.049 0.000 0.863 642 D CB 1.048 41.866 40.800 0.030 0.000 1.143 642 D HN 0.615 nan 8.370 nan 0.000 0.458 643 T N 0.977 115.575 114.554 0.072 0.000 2.930 643 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 643 T C -2.681 172.066 174.700 0.079 0.000 1.052 643 T CA -2.049 60.098 62.100 0.080 0.000 1.017 643 T CB 1.676 70.602 68.868 0.098 0.000 1.137 643 T HN 0.092 nan 8.240 nan 0.000 0.511 644 P HA 0.363 nan 4.420 nan 0.000 0.274 644 P C -2.624 174.720 177.300 0.073 0.000 1.246 644 P CA -1.733 61.407 63.100 0.068 0.000 0.795 644 P CB -0.708 31.022 31.700 0.050 0.000 1.006 645 P HA 0.030 nan 4.420 nan 0.000 0.268 645 P C 0.824 178.149 177.300 0.042 0.000 1.204 645 P CA -0.014 63.126 63.100 0.066 0.000 0.768 645 P CB 0.548 32.280 31.700 0.053 0.000 0.842 646 I N 3.583 124.181 120.570 0.046 0.000 2.286 646 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 646 I C 1.815 177.883 176.117 -0.082 0.000 1.115 646 I CA 1.560 62.826 61.300 -0.057 0.000 1.392 646 I CB -0.590 37.301 38.000 -0.182 0.000 1.065 646 I HN 0.203 nan 8.210 nan 0.000 0.418 647 L N -0.045 121.156 121.223 -0.036 0.000 2.376 647 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 647 L C 2.247 179.102 176.870 -0.026 0.000 1.133 647 L CA 1.514 56.333 54.840 -0.035 0.000 0.816 647 L CB -1.153 40.898 42.059 -0.014 0.000 0.933 647 L HN 0.318 nan 8.230 nan 0.000 0.449 648 A N -1.185 121.627 122.820 -0.015 0.000 1.887 648 A HA 0.336 4.656 4.320 -0.000 0.000 0.210 648 A C 0.704 178.278 177.584 -0.016 0.000 1.221 648 A CA 0.956 52.988 52.037 -0.009 0.000 0.635 648 A CB 0.005 19.009 19.000 0.006 0.000 0.881 648 A HN 0.083 nan 8.150 nan 0.000 0.456 649 V N -4.141 115.762 119.914 -0.018 0.000 2.962 649 V HA 0.612 4.731 4.120 -0.000 0.000 0.313 649 V C 0.750 176.819 176.094 -0.042 0.000 1.099 649 V CA 0.278 62.563 62.300 -0.024 0.000 0.971 649 V CB 1.049 32.866 31.823 -0.010 0.000 1.028 649 V HN 0.236 nan 8.190 nan 0.000 0.430 650 T N 0.600 115.125 114.554 -0.049 0.000 2.962 650 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 650 T C 1.165 175.836 174.700 -0.049 0.000 1.088 650 T CA 2.167 64.228 62.100 -0.065 0.000 1.127 650 T CB -0.562 68.272 68.868 -0.057 0.000 0.883 650 T HN 0.971 nan 8.240 nan 0.000 0.493 651 D N 1.672 122.052 120.400 -0.032 0.000 2.268 651 D HA -0.210 4.430 4.640 -0.000 0.000 0.189 651 D C 2.278 178.579 176.300 0.001 0.000 1.010 651 D CA 1.800 55.782 54.000 -0.029 0.000 0.862 651 D CB -0.822 39.966 40.800 -0.020 0.000 0.943 651 D HN 0.556 nan 8.370 nan 0.000 0.451 652 A N 0.515 123.365 122.820 0.050 0.000 1.940 652 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 652 A C 2.284 180.009 177.584 0.235 0.000 1.176 652 A CA 2.572 54.706 52.037 0.160 0.000 0.631 652 A CB -0.862 18.294 19.000 0.260 0.000 0.814 652 A HN 0.286 nan 8.150 nan 0.000 0.446 653 A N -0.488 122.396 122.820 0.106 0.000 2.015 653 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 653 A C 2.039 179.672 177.584 0.082 0.000 1.163 653 A CA 1.354 53.447 52.037 0.092 0.000 0.646 653 A CB -0.522 18.417 19.000 -0.102 0.000 0.806 653 A HN 0.516 nan 8.150 nan 0.000 0.448 654 I N -0.724 119.870 120.570 0.040 0.000 2.233 654 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 654 I C 2.292 178.465 176.117 0.092 0.000 1.093 654 I CA 0.907 62.224 61.300 0.027 0.000 1.380 654 I CB -0.355 37.624 38.000 -0.035 0.000 1.067 654 I HN 0.120 nan 8.210 nan 0.000 0.413 655 V N 1.236 121.203 119.914 0.088 0.000 2.343 655 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 655 V C 2.634 178.904 176.094 0.294 0.000 1.051 655 V CA 2.142 64.582 62.300 0.234 0.000 1.036 655 V CB -1.643 30.273 31.823 0.154 0.000 0.654 655 V HN 0.599 nan 8.190 nan 0.000 0.451 656 G N 0.010 108.921 108.800 0.185 0.000 2.499 656 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 656 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 656 G C 1.706 176.629 174.900 0.037 0.000 1.109 656 G CA 0.867 46.038 45.100 0.119 0.000 0.749 656 G HN 0.492 nan 8.290 nan 0.000 0.568 657 R N -0.871 119.598 120.500 -0.051 0.000 2.148 657 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 657 R C 1.878 177.971 176.300 -0.346 0.000 1.103 657 R CA 1.289 57.242 56.100 -0.247 0.000 0.983 657 R CB -0.205 29.853 30.300 -0.402 0.000 0.874 657 R HN 0.559 nan 8.270 nan 0.000 0.451 658 H N -1.516 117.628 119.070 0.123 0.000 2.575 658 H HA 0.182 4.738 4.556 -0.000 0.000 0.267 658 H C 0.126 175.482 175.328 0.048 0.000 0.966 658 H CA -0.273 55.832 56.048 0.095 0.000 1.165 658 H CB 0.603 30.449 29.762 0.140 0.000 1.433 658 H HN -0.100 nan 8.280 nan 0.000 0.544 659 V N 0.566 120.549 119.914 0.114 0.000 2.743 659 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 659 V C 1.275 177.365 176.094 -0.006 0.000 1.057 659 V CA 0.159 62.488 62.300 0.048 0.000 1.006 659 V CB 1.600 33.448 31.823 0.041 0.000 1.024 659 V HN 0.493 nan 8.190 nan 0.000 0.473 660 G N 2.945 111.728 108.800 -0.029 0.000 2.719 660 G HA2 0.177 4.136 3.960 -0.000 0.000 0.211 660 G HA3 0.177 4.136 3.960 -0.000 0.000 0.211 660 G C 0.383 175.236 174.900 -0.079 0.000 1.140 660 G CA 0.564 45.633 45.100 -0.052 0.000 0.790 660 G HN 0.663 nan 8.290 nan 0.000 0.529 661 T N 0.476 114.975 114.554 -0.092 0.000 2.971 661 T HA 0.550 4.900 4.350 -0.000 0.000 0.304 661 T C -1.050 173.563 174.700 -0.144 0.000 1.038 661 T CA -0.345 61.679 62.100 -0.128 0.000 1.007 661 T CB 2.205 70.990 68.868 -0.139 0.000 1.055 661 T HN -0.059 nan 8.240 nan 0.000 0.451 662 T N 3.348 117.788 114.554 -0.190 0.000 2.824 662 T HA 0.704 5.053 4.350 -0.000 0.000 0.282 662 T C -1.041 173.509 174.700 -0.250 0.000 0.993 662 T CA -0.643 61.315 62.100 -0.237 0.000 0.967 662 T CB 1.254 69.912 68.868 -0.350 0.000 0.960 662 T HN 0.211 nan 8.240 nan 0.000 0.441 663 L N 2.604 123.700 121.223 -0.212 0.000 2.386 663 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 663 L C -0.601 176.201 176.870 -0.115 0.000 0.993 663 L CA -0.652 54.084 54.840 -0.174 0.000 0.819 663 L CB 2.096 44.062 42.059 -0.156 0.000 1.294 663 L HN 0.672 nan 8.230 nan 0.000 0.414 664 M N 3.021 122.582 119.600 -0.066 0.000 2.311 664 M HA 0.604 5.084 4.480 -0.000 0.000 0.325 664 M C -1.332 174.991 176.300 0.037 0.000 1.061 664 M CA -0.692 54.607 55.300 -0.002 0.000 0.957 664 M CB 1.629 34.243 32.600 0.024 0.000 1.646 664 M HN 0.283 nan 8.290 nan 0.000 0.434 665 V N 3.804 123.752 119.914 0.057 0.000 2.567 665 V HA 0.832 4.951 4.120 -0.000 0.000 0.289 665 V C -0.102 176.034 176.094 0.070 0.000 1.049 665 V CA -0.543 61.798 62.300 0.069 0.000 0.969 665 V CB 1.270 33.141 31.823 0.081 0.000 0.995 665 V HN 0.912 nan 8.190 nan 0.000 0.471 666 A N 4.514 127.373 122.820 0.066 0.000 2.398 666 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 666 A C -0.431 177.188 177.584 0.059 0.000 1.041 666 A CA -0.810 51.261 52.037 0.057 0.000 0.711 666 A CB 1.197 20.227 19.000 0.049 0.000 1.240 666 A HN 0.803 nan 8.150 nan 0.000 0.420 667 R N 2.065 122.596 120.500 0.053 0.000 2.438 667 R HA 0.274 4.614 4.340 -0.000 0.000 0.287 667 R C 0.759 177.103 176.300 0.074 0.000 1.077 667 R CA -0.309 55.830 56.100 0.066 0.000 1.034 667 R CB 0.205 30.538 30.300 0.055 0.000 0.993 667 R HN 0.859 nan 8.270 nan 0.000 0.459 668 Y N 4.000 124.275 120.300 -0.042 0.000 1.791 668 Y HA -0.347 4.203 4.550 -0.000 0.000 0.180 668 Y C 1.378 177.238 175.900 -0.067 0.000 0.921 668 Y CA 2.546 60.586 58.100 -0.100 0.000 0.869 668 Y CB -0.507 37.821 38.460 -0.220 0.000 0.820 668 Y HN 0.698 nan 8.280 nan 0.000 0.600 669 A N -0.847 121.680 122.820 -0.488 0.000 2.359 669 A HA 0.366 4.686 4.320 -0.000 0.000 0.240 669 A C 1.346 178.848 177.584 -0.136 0.000 1.306 669 A CA 0.649 52.419 52.037 -0.445 0.000 0.898 669 A CB -0.786 18.037 19.000 -0.296 0.000 0.956 669 A HN 0.355 nan 8.150 nan 0.000 0.497 670 V N -0.588 119.281 119.914 -0.074 0.000 2.870 670 V HA 0.025 4.144 4.120 -0.000 0.000 0.232 670 V C 0.731 176.806 176.094 -0.032 0.000 1.161 670 V CA 0.422 62.706 62.300 -0.025 0.000 1.204 670 V CB -0.657 31.174 31.823 0.013 0.000 1.003 670 V HN 0.535 nan 8.190 nan 0.000 0.499 671 N N 1.323 120.009 118.700 -0.023 0.000 2.492 671 N HA 0.301 5.041 4.740 -0.000 0.000 0.260 671 N C 0.032 175.519 175.510 -0.039 0.000 1.215 671 N CA 0.276 53.316 53.050 -0.018 0.000 0.923 671 N CB 0.757 39.245 38.487 0.003 0.000 1.092 671 N HN 0.583 nan 8.380 nan 0.000 0.448 672 T N -0.697 113.836 114.554 -0.035 0.000 2.934 672 T HA 0.193 4.543 4.350 -0.000 0.000 0.283 672 T C 1.039 175.708 174.700 -0.052 0.000 1.005 672 T CA -0.855 61.216 62.100 -0.048 0.000 1.041 672 T CB 1.000 69.843 68.868 -0.041 0.000 1.042 672 T HN 0.328 nan 8.240 nan 0.000 0.505 673 L N 0.762 121.937 121.223 -0.080 0.000 2.083 673 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 673 L C 2.416 179.239 176.870 -0.078 0.000 1.083 673 L CA 1.891 56.666 54.840 -0.108 0.000 0.752 673 L CB -0.984 40.950 42.059 -0.208 0.000 0.899 673 L HN 0.735 nan 8.230 nan 0.000 0.433 674 K N 0.233 120.597 120.400 -0.060 0.000 2.057 674 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 674 K C 2.049 178.637 176.600 -0.020 0.000 1.049 674 K CA 1.737 58.002 56.287 -0.035 0.000 0.931 674 K CB -0.258 32.225 32.500 -0.028 0.000 0.714 674 K HN 0.505 nan 8.250 nan 0.000 0.440 675 E N -0.605 119.584 120.200 -0.018 0.000 2.038 675 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 675 E C 1.888 178.493 176.600 0.007 0.000 1.000 675 E CA 1.638 58.035 56.400 -0.006 0.000 0.803 675 E CB -0.064 29.633 29.700 -0.005 0.000 0.750 675 E HN 0.027 nan 8.360 nan 0.000 0.448 676 V N 1.484 121.402 119.914 0.007 0.000 2.287 676 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 676 V C 2.087 178.204 176.094 0.038 0.000 1.053 676 V CA 1.964 64.280 62.300 0.028 0.000 1.027 676 V CB -0.507 31.328 31.823 0.019 0.000 0.646 676 V HN 0.269 nan 8.190 nan 0.000 0.447 677 E N -0.124 120.087 120.200 0.019 0.000 2.077 677 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 677 E C 2.307 178.925 176.600 0.031 0.000 0.989 677 E CA 1.809 58.227 56.400 0.029 0.000 0.800 677 E CB -0.315 29.395 29.700 0.016 0.000 0.746 677 E HN 0.606 nan 8.360 nan 0.000 0.452 678 T N 0.810 115.373 114.554 0.014 0.000 2.708 678 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 678 T C 2.168 176.867 174.700 -0.003 0.000 1.037 678 T CA 1.411 63.512 62.100 0.001 0.000 1.146 678 T CB -0.199 68.664 68.868 -0.009 0.000 0.865 678 T HN 0.060 nan 8.240 nan 0.000 0.435 679 S N 1.528 117.238 115.700 0.018 0.000 2.351 679 S HA -0.063 4.407 4.470 -0.000 0.000 0.220 679 S C 1.975 176.638 174.600 0.106 0.000 1.035 679 S CA 0.851 59.070 58.200 0.031 0.000 1.031 679 S CB -0.547 62.714 63.200 0.102 0.000 0.928 679 S HN 0.160 nan 8.310 nan 0.000 0.433 680 L N 1.910 123.234 121.223 0.168 0.000 2.127 680 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 680 L C 2.461 179.423 176.870 0.152 0.000 1.089 680 L CA 1.399 56.368 54.840 0.214 0.000 0.757 680 L CB -1.719 40.419 42.059 0.132 0.000 0.899 680 L HN 0.229 nan 8.230 nan 0.000 0.434 681 S N -0.826 114.916 115.700 0.070 0.000 2.356 681 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 681 S C 1.991 176.594 174.600 0.005 0.000 1.032 681 S CA 0.756 58.978 58.200 0.036 0.000 1.005 681 S CB -0.121 63.087 63.200 0.014 0.000 0.867 681 S HN 0.378 nan 8.310 nan 0.000 0.449 682 R N 0.459 120.918 120.500 -0.069 0.000 2.117 682 R HA -0.065 4.275 4.340 -0.000 0.000 0.243 682 R C 1.963 178.148 176.300 -0.192 0.000 1.143 682 R CA 1.290 57.286 56.100 -0.174 0.000 0.968 682 R CB -0.971 29.152 30.300 -0.295 0.000 0.863 682 R HN 0.457 nan 8.270 nan 0.000 0.444 683 F N 1.117 121.067 119.950 0.001 0.000 2.113 683 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 683 F C 2.802 178.601 175.800 -0.003 0.000 1.103 683 F CA 1.076 59.075 58.000 -0.002 0.000 1.248 683 F CB -0.262 38.738 39.000 -0.001 0.000 0.999 683 F HN 0.091 nan 8.300 nan 0.000 0.475 684 E N 0.550 120.859 120.200 0.181 0.000 2.118 684 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 684 E C 2.123 178.759 176.600 0.060 0.000 0.992 684 E CA 1.290 57.750 56.400 0.101 0.000 0.804 684 E CB -0.244 29.502 29.700 0.077 0.000 0.741 684 E HN 0.490 nan 8.360 nan 0.000 0.458 685 Q N -0.091 119.732 119.800 0.038 0.000 2.234 685 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 685 Q C 0.565 176.572 176.000 0.012 0.000 0.980 685 Q CA 1.438 57.248 55.803 0.012 0.000 0.869 685 Q CB 0.125 28.856 28.738 -0.012 0.000 0.912 685 Q HN 0.164 nan 8.270 nan 0.000 0.436 686 N N -1.308 117.408 118.700 0.027 0.000 2.234 686 N HA 0.178 4.918 4.740 -0.000 0.000 0.227 686 N C -0.074 175.465 175.510 0.049 0.000 1.151 686 N CA 0.682 53.750 53.050 0.030 0.000 0.865 686 N CB 1.270 39.772 38.487 0.024 0.000 1.066 686 N HN 0.269 nan 8.380 nan 0.000 0.515 687 G N 0.828 109.658 108.800 0.051 0.000 2.225 687 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 687 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 687 G C -0.204 174.725 174.900 0.049 0.000 1.024 687 G CA 0.057 45.182 45.100 0.041 0.000 0.784 687 G HN 0.352 nan 8.290 nan 0.000 0.507 688 I N 1.604 122.234 120.570 0.099 0.000 2.291 688 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 688 I C -1.974 174.156 176.117 0.023 0.000 1.050 688 I CA -2.374 58.974 61.300 0.080 0.000 1.245 688 I CB 1.550 39.661 38.000 0.184 0.000 1.405 688 I HN -0.132 nan 8.210 nan 0.000 0.478 689 P HA 0.164 nan 4.420 nan 0.000 0.281 689 P C -0.711 176.516 177.300 -0.122 0.000 1.252 689 P CA -0.257 62.814 63.100 -0.048 0.000 0.778 689 P CB 0.890 32.565 31.700 -0.041 0.000 0.895 690 V N 4.868 124.712 119.914 -0.118 0.000 2.333 690 V HA 0.154 4.274 4.120 -0.000 0.000 0.274 690 V C 1.597 177.625 176.094 -0.111 0.000 1.028 690 V CA -0.260 61.934 62.300 -0.176 0.000 0.851 690 V CB 1.195 32.905 31.823 -0.187 0.000 1.000 690 V HN 0.440 nan 8.190 nan 0.000 0.456 691 K N 3.754 124.056 120.400 -0.163 0.000 2.097 691 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 691 K C 0.797 177.340 176.600 -0.094 0.000 1.049 691 K CA 1.490 57.676 56.287 -0.168 0.000 0.933 691 K CB -0.128 32.167 32.500 -0.341 0.000 0.717 691 K HN 0.960 nan 8.250 nan 0.000 0.442 692 G N -2.371 106.359 108.800 -0.116 0.000 2.428 692 G HA2 0.389 4.349 3.960 -0.000 0.000 0.304 692 G HA3 0.389 4.349 3.960 -0.000 0.000 0.304 692 G C -1.830 173.097 174.900 0.046 0.000 1.303 692 G CA -0.578 44.572 45.100 0.082 0.000 0.825 692 G HN -0.110 nan 8.290 nan 0.000 0.484 693 V N 0.258 120.247 119.914 0.124 0.000 2.628 693 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 693 V C -0.413 175.749 176.094 0.114 0.000 1.045 693 V CA -0.592 61.763 62.300 0.090 0.000 0.905 693 V CB 1.686 33.557 31.823 0.080 0.000 0.997 693 V HN 0.600 nan 8.190 nan 0.000 0.436 694 I N 4.538 125.160 120.570 0.086 0.000 2.339 694 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 694 I C -0.432 175.729 176.117 0.074 0.000 0.994 694 I CA -0.263 61.091 61.300 0.090 0.000 1.191 694 I CB 1.567 39.616 38.000 0.082 0.000 1.343 694 I HN 0.383 nan 8.210 nan 0.000 0.458 695 L N 6.747 128.006 121.223 0.061 0.000 2.282 695 L HA 0.310 4.650 4.340 -0.000 0.000 0.287 695 L C -0.046 176.834 176.870 0.016 0.000 1.075 695 L CA -0.158 54.709 54.840 0.044 0.000 0.839 695 L CB 0.297 42.377 42.059 0.035 0.000 1.219 695 L HN 0.588 nan 8.230 nan 0.000 0.434 696 N N 0.861 119.586 118.700 0.041 0.000 2.476 696 N HA 0.228 4.968 4.740 -0.000 0.000 0.275 696 N C 0.239 175.752 175.510 0.004 0.000 1.190 696 N CA -0.020 53.048 53.050 0.030 0.000 0.977 696 N CB 1.293 39.821 38.487 0.069 0.000 1.200 696 N HN 0.414 nan 8.380 nan 0.000 0.515 697 S N -0.356 115.323 115.700 -0.036 0.000 3.614 697 S HA -0.168 4.302 4.470 -0.000 0.000 0.360 697 S C 0.042 174.629 174.600 -0.022 0.000 1.023 697 S CA 0.183 58.376 58.200 -0.011 0.000 1.114 697 S CB -1.813 61.411 63.200 0.041 0.000 0.907 697 S HN 0.438 nan 8.310 nan 0.000 0.470 698 I N 1.983 122.353 120.570 -0.333 0.000 2.575 698 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 698 I C 0.458 176.198 176.117 -0.627 0.000 1.085 698 I CA -0.071 60.676 61.300 -0.920 0.000 1.403 698 I CB 0.527 37.727 38.000 -1.333 0.000 1.409 698 I HN 0.364 nan 8.210 nan 0.000 0.557 699 F N 3.217 122.823 119.950 -0.575 0.000 2.576 699 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 699 F C -0.406 175.327 175.800 -0.112 0.000 1.078 699 F CA -1.296 56.580 58.000 -0.206 0.000 0.921 699 F CB 0.940 39.913 39.000 -0.045 0.000 1.232 699 F HN 0.230 nan 8.300 nan 0.000 0.459 700 R N 1.615 122.239 120.500 0.205 0.000 2.357 700 R HA 0.414 4.754 4.340 -0.000 0.000 0.296 700 R C 0.809 177.199 176.300 0.150 0.000 1.052 700 R CA -0.631 55.555 56.100 0.144 0.000 0.988 700 R CB 1.333 31.703 30.300 0.116 0.000 1.025 700 R HN 0.945 nan 8.270 nan 0.000 0.469 701 R N 1.197 121.718 120.500 0.035 0.000 2.335 701 R HA 0.352 4.692 4.340 -0.000 0.000 0.210 701 R C 0.194 176.451 176.300 -0.073 0.000 0.892 701 R CA -0.044 56.048 56.100 -0.014 0.000 1.048 701 R CB 0.688 30.934 30.300 -0.089 0.000 1.067 701 R HN 0.418 nan 8.270 nan 0.000 0.524 702 A N 1.086 123.865 122.820 -0.069 0.000 2.468 702 A HA 0.650 4.970 4.320 -0.000 0.000 0.270 702 A C -0.046 177.526 177.584 -0.019 0.000 1.217 702 A CA -0.208 51.803 52.037 -0.043 0.000 0.908 702 A CB 1.413 20.399 19.000 -0.024 0.000 1.423 702 A HN 0.309 nan 8.150 nan 0.000 0.459 703 S N -2.482 113.206 115.700 -0.019 0.000 2.824 703 S HA 0.429 4.899 4.470 -0.000 0.000 0.216 703 S C 0.501 175.082 174.600 -0.031 0.000 0.755 703 S CA 0.564 58.751 58.200 -0.022 0.000 1.122 703 S CB -1.062 62.127 63.200 -0.019 0.000 1.416 703 S HN 1.737 nan 8.310 nan 0.000 0.522 704 A N 1.844 124.636 122.820 -0.047 0.000 3.707 704 A HA 0.509 4.828 4.320 -0.000 0.000 0.150 704 A C 0.954 178.487 177.584 -0.085 0.000 1.404 704 A CA 0.661 52.607 52.037 -0.151 0.000 0.977 704 A CB -0.908 17.970 19.000 -0.203 0.000 1.174 704 A HN 0.598 nan 8.150 nan 0.000 0.547 705 Y N -0.165 120.182 120.300 0.078 0.000 2.502 705 Y HA 0.167 4.717 4.550 -0.000 0.000 0.295 705 Y C -0.025 175.956 175.900 0.135 0.000 1.193 705 Y CA 0.297 58.452 58.100 0.091 0.000 1.295 705 Y CB -0.015 38.483 38.460 0.063 0.000 1.059 705 Y HN 0.359 nan 8.280 nan 0.000 0.514 706 Q N 1.314 121.247 119.800 0.221 0.000 2.554 706 Q HA -0.153 4.187 4.340 -0.000 0.000 0.224 706 Q C -1.902 174.346 176.000 0.413 0.000 1.291 706 Q CA 0.404 56.336 55.803 0.213 0.000 0.526 706 Q CB -0.801 27.991 28.738 0.090 0.000 0.663 706 Q HN 0.532 nan 8.270 nan 0.000 0.319 707 D N 1.734 122.342 120.400 0.346 0.000 2.726 707 D HA 0.540 5.180 4.640 -0.000 0.000 0.203 707 D C -1.145 175.331 176.300 0.293 0.000 1.297 707 D CA 0.070 54.300 54.000 0.384 0.000 0.863 707 D CB 0.566 41.562 40.800 0.326 0.000 1.669 707 D HN 0.496 nan 8.370 nan 0.000 0.561 708 Y N 1.660 121.944 120.300 -0.026 0.000 3.684 708 Y HA 0.313 4.863 4.550 -0.000 0.000 0.235 708 Y C 0.893 176.719 175.900 -0.123 0.000 0.597 708 Y CA 0.682 58.755 58.100 -0.046 0.000 1.143 708 Y CB -0.222 38.235 38.460 -0.006 0.000 1.209 708 Y HN 0.660 nan 8.280 nan 0.000 0.644 709 G N 1.034 109.690 108.800 -0.239 0.000 2.812 709 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.219 709 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.219 709 G C -0.162 174.455 174.900 -0.472 0.000 1.275 709 G CA 0.312 45.270 45.100 -0.237 0.000 0.769 709 G HN 0.780 nan 8.290 nan 0.000 0.527 710 Y N 1.742 121.674 120.300 -0.614 0.000 2.352 710 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 710 Y C -0.890 174.574 175.900 -0.728 0.000 0.992 710 Y CA -1.741 56.005 58.100 -0.590 0.000 1.100 710 Y CB 1.097 39.357 38.460 -0.333 0.000 1.192 710 Y HN 0.335 nan 8.280 nan 0.000 0.458 711 Y N 3.257 123.175 120.300 -0.636 0.000 2.425 711 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 711 Y C -0.705 174.697 175.900 -0.829 0.000 0.969 711 Y CA -1.243 56.470 58.100 -0.644 0.000 1.052 711 Y CB 1.922 40.247 38.460 -0.225 0.000 1.215 711 Y HN 0.548 nan 8.280 nan 0.000 0.451 712 E N 1.677 121.433 120.200 -0.741 0.000 2.246 712 E HA 0.478 4.827 4.350 -0.000 0.000 0.266 712 E C -2.074 174.228 176.600 -0.497 0.000 0.880 712 E CA -0.950 55.159 56.400 -0.484 0.000 0.762 712 E CB 1.051 30.564 29.700 -0.313 0.000 1.180 712 E HN 0.493 nan 8.360 nan 0.000 0.416 713 Y N 1.286 121.586 120.300 0.000 0.000 2.328 713 Y HA 0.310 4.860 4.550 -0.000 0.000 0.336 713 Y C 0.283 176.238 175.900 0.091 0.000 0.960 713 Y CA -0.941 57.189 58.100 0.050 0.000 1.134 713 Y CB 1.564 40.055 38.460 0.052 0.000 1.166 713 Y HN 0.431 nan 8.280 nan 0.000 0.464 714 E N 2.272 122.603 120.200 0.219 0.000 2.338 714 E HA 0.098 4.447 4.350 -0.000 0.000 0.272 714 E C -1.518 175.239 176.600 0.262 0.000 1.029 714 E CA -0.135 56.375 56.400 0.183 0.000 0.872 714 E CB 0.511 30.278 29.700 0.111 0.000 1.015 714 E HN 0.666 nan 8.360 nan 0.000 0.417 715 Y N 3.702 124.040 120.300 0.063 0.000 2.473 715 Y HA 0.278 4.828 4.550 -0.000 0.000 0.345 715 Y C -0.892 175.025 175.900 0.028 0.000 0.932 715 Y CA -0.849 57.277 58.100 0.043 0.000 1.124 715 Y CB 0.381 38.862 38.460 0.036 0.000 1.162 715 Y HN 0.427 nan 8.280 nan 0.000 0.629 716 K N 1.118 121.514 120.400 -0.007 0.000 2.412 716 K HA 0.214 4.534 4.320 -0.000 0.000 0.281 716 K C 0.429 176.980 176.600 -0.082 0.000 1.027 716 K CA 0.334 56.609 56.287 -0.020 0.000 0.989 716 K CB 0.506 33.002 32.500 -0.005 0.000 0.935 716 K HN 0.343 nan 8.250 nan 0.000 0.475 717 S N 2.560 118.240 115.700 -0.034 0.000 2.580 717 S HA 0.048 4.518 4.470 -0.000 0.000 0.266 717 S C -0.015 174.558 174.600 -0.044 0.000 1.354 717 S CA -0.592 57.587 58.200 -0.036 0.000 1.008 717 S CB 0.397 63.598 63.200 0.002 0.000 0.898 717 S HN 0.504 nan 8.310 nan 0.000 0.555 718 D N 0.000 120.375 120.400 -0.042 0.000 6.856 718 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 718 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 718 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 718 D HN 0.000 nan 8.370 nan 0.000 0.683