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 2pzr_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXXQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPPXXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMRIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTT 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.870 176.870 0.001 0.000 1.165 468 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 468 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 469 P HA 0.327 nan 4.420 nan 0.000 0.267 469 P C -0.623 176.691 177.300 0.024 0.000 1.195 469 P CA 0.359 63.467 63.100 0.013 0.000 0.773 469 P CB 0.410 32.118 31.700 0.014 0.000 0.837 470 E N 1.160 121.376 120.200 0.028 0.000 2.130 470 E HA 0.228 4.579 4.350 0.001 0.000 0.284 470 E C -0.549 176.084 176.600 0.055 0.000 1.018 470 E CA -0.541 55.881 56.400 0.038 0.000 0.817 470 E CB 0.298 30.014 29.700 0.027 0.000 1.078 470 E HN 0.437 nan 8.360 nan 0.000 0.396 471 D N 3.704 124.154 120.400 0.084 0.000 2.458 471 D HA 0.309 4.950 4.640 0.001 0.000 0.258 471 D C -1.936 174.438 176.300 0.123 0.000 1.134 471 D CA -2.336 51.737 54.000 0.122 0.000 0.915 471 D CB 1.597 42.510 40.800 0.188 0.000 1.028 471 D HN 0.109 nan 8.370 nan 0.000 0.508 472 P HA -0.219 nan 4.420 nan 0.000 0.216 472 P C 1.326 178.631 177.300 0.008 0.000 1.154 472 P CA 1.278 64.399 63.100 0.034 0.000 0.865 472 P CB 0.315 32.021 31.700 0.010 0.000 0.789 473 K N -1.696 118.690 120.400 -0.023 0.000 2.113 473 K HA -0.181 4.140 4.320 0.001 0.000 0.208 473 K C 1.385 177.787 176.600 -0.331 0.000 1.047 473 K CA 1.673 57.844 56.287 -0.193 0.000 0.928 473 K CB -0.427 31.929 32.500 -0.239 0.000 0.716 473 K HN 0.216 nan 8.250 nan 0.000 0.446 474 W N 0.820 122.144 121.300 0.040 0.000 3.058 474 W HA 0.209 4.869 4.660 0.001 0.000 0.306 474 W C 0.155 176.729 176.519 0.091 0.000 1.188 474 W CA -0.805 56.574 57.345 0.056 0.000 1.651 474 W CB 0.421 29.903 29.460 0.038 0.000 1.051 474 W HN -0.011 nan 8.180 nan 0.000 0.592 475 E N 1.116 121.475 120.200 0.265 0.000 2.442 475 E HA 0.043 4.394 4.350 0.001 0.000 0.262 475 E C -1.106 175.646 176.600 0.253 0.000 1.004 475 E CA 0.322 56.854 56.400 0.220 0.000 0.928 475 E CB 0.174 29.950 29.700 0.126 0.000 0.937 475 E HN -0.018 nan 8.360 nan 0.000 0.446 476 F N 5.630 125.642 119.950 0.103 0.000 2.547 476 F HA 0.451 4.979 4.527 0.002 0.000 0.316 476 F C -2.235 173.609 175.800 0.073 0.000 1.121 476 F CA -2.615 55.435 58.000 0.083 0.000 0.911 476 F CB 1.645 40.704 39.000 0.100 0.000 1.179 476 F HN 0.349 nan 8.300 nan 0.000 0.443 477 P HA 0.069 nan 4.420 nan 0.000 0.262 477 P C -0.014 177.157 177.300 -0.215 0.000 1.199 477 P CA 0.200 63.065 63.100 -0.391 0.000 0.763 477 P CB 0.824 32.245 31.700 -0.466 0.000 0.790 478 R N 2.505 123.020 120.500 0.026 0.000 2.152 478 R HA -0.165 4.176 4.340 0.001 0.000 0.232 478 R C 1.514 177.881 176.300 0.112 0.000 1.117 478 R CA 2.123 58.316 56.100 0.156 0.000 0.981 478 R CB -0.410 29.979 30.300 0.150 0.000 0.870 478 R HN 0.611 nan 8.270 nan 0.000 0.451 479 D N -0.080 120.334 120.400 0.024 0.000 2.347 479 D HA -0.102 4.539 4.640 0.001 0.000 0.215 479 D C 1.175 177.490 176.300 0.024 0.000 0.976 479 D CA 0.676 54.689 54.000 0.021 0.000 0.884 479 D CB 0.152 40.947 40.800 -0.008 0.000 0.915 479 D HN -0.072 nan 8.370 nan 0.000 0.526 480 K N -0.376 120.027 120.400 0.004 0.000 2.393 480 K HA 0.185 4.506 4.320 0.001 0.000 0.193 480 K C 0.049 176.828 176.600 0.298 0.000 1.026 480 K CA -0.257 56.069 56.287 0.065 0.000 1.064 480 K CB 0.410 32.819 32.500 -0.152 0.000 0.833 480 K HN 0.247 nan 8.250 nan 0.000 0.521 481 L N 1.313 122.740 121.223 0.339 0.000 2.282 481 L HA 0.256 4.597 4.340 0.001 0.000 0.288 481 L C -0.829 176.090 176.870 0.082 0.000 1.033 481 L CA 0.273 55.268 54.840 0.259 0.000 0.807 481 L CB 1.628 43.856 42.059 0.281 0.000 1.209 481 L HN -0.123 nan 8.230 nan 0.000 0.423 482 T N 6.294 120.857 114.554 0.015 0.000 2.912 482 T HA 0.458 4.809 4.350 0.001 0.000 0.326 482 T C 0.164 174.822 174.700 -0.071 0.000 1.080 482 T CA -0.453 61.636 62.100 -0.019 0.000 1.000 482 T CB 0.253 69.116 68.868 -0.009 0.000 1.008 482 T HN 0.413 nan 8.240 nan 0.000 0.473 483 L N 2.121 123.287 121.223 -0.095 0.000 2.479 483 L HA 0.622 4.963 4.340 0.001 0.000 0.270 483 L C 1.217 178.036 176.870 -0.085 0.000 1.236 483 L CA -0.023 54.742 54.840 -0.125 0.000 0.823 483 L CB 0.183 42.157 42.059 -0.142 0.000 1.098 483 L HN 0.771 nan 8.230 nan 0.000 0.500 484 G N -1.059 107.689 108.800 -0.087 0.000 2.871 484 G HA2 0.505 4.466 3.960 0.001 0.000 0.282 484 G HA3 0.505 4.466 3.960 0.001 0.000 0.282 484 G C -0.934 173.934 174.900 -0.053 0.000 1.212 484 G CA -0.115 44.945 45.100 -0.067 0.000 0.812 484 G HN 0.593 nan 8.290 nan 0.000 0.547 485 K N 0.350 120.722 120.400 -0.047 0.000 2.527 485 K HA 0.518 4.838 4.320 0.001 0.000 0.278 485 K C -2.406 174.180 176.600 -0.023 0.000 0.981 485 K CA -0.445 55.825 56.287 -0.028 0.000 1.009 485 K CB -0.815 31.671 32.500 -0.023 0.000 0.895 485 K HN 0.389 nan 8.250 nan 0.000 0.493 486 P HA 0.359 nan 4.420 nan 0.000 0.274 486 P C -0.334 176.978 177.300 0.020 0.000 1.237 486 P CA -0.564 62.537 63.100 0.003 0.000 0.793 486 P CB 0.617 32.321 31.700 0.007 0.000 0.977 495 V N 3.778 123.704 119.914 0.021 0.000 2.540 495 V HA 0.752 4.873 4.120 0.001 0.000 0.302 495 V C -0.303 175.798 176.094 0.012 0.000 1.035 495 V CA -0.498 61.814 62.300 0.020 0.000 0.873 495 V CB 1.863 33.703 31.823 0.029 0.000 0.992 495 V HN 0.566 nan 8.190 nan 0.000 0.428 496 V N 2.630 122.538 119.914 -0.010 0.000 2.962 496 V HA 0.672 4.793 4.120 0.001 0.000 0.313 496 V C -0.343 175.718 176.094 -0.055 0.000 1.099 496 V CA -0.919 61.363 62.300 -0.030 0.000 0.971 496 V CB 2.053 33.844 31.823 -0.053 0.000 1.028 496 V HN 0.853 nan 8.190 nan 0.000 0.430 497 M N 2.911 122.467 119.600 -0.074 0.000 2.242 497 M HA 0.710 5.191 4.480 0.001 0.000 0.344 497 M C 0.002 176.202 176.300 -0.168 0.000 1.140 497 M CA 0.286 55.490 55.300 -0.159 0.000 1.160 497 M CB 1.181 33.647 32.600 -0.223 0.000 1.491 497 M HN 1.243 nan 8.290 nan 0.000 0.459 498 A N 3.048 125.748 122.820 -0.199 0.000 2.602 498 A HA 0.673 4.994 4.320 0.001 0.000 0.290 498 A C -1.621 175.868 177.584 -0.159 0.000 1.114 498 A CA -0.788 51.148 52.037 -0.168 0.000 0.683 498 A CB 1.620 20.512 19.000 -0.180 0.000 1.281 498 A HN 0.640 nan 8.150 nan 0.000 0.416 499 E N 0.775 120.908 120.200 -0.110 0.000 2.102 499 E HA 0.547 4.897 4.350 0.001 0.000 0.263 499 E C -0.712 175.869 176.600 -0.033 0.000 0.894 499 E CA -0.286 56.070 56.400 -0.073 0.000 0.746 499 E CB 1.608 31.280 29.700 -0.046 0.000 1.129 499 E HN 0.803 nan 8.360 nan 0.000 0.416 500 A N 3.393 126.184 122.820 -0.049 0.000 2.253 500 A HA 0.431 4.752 4.320 0.001 0.000 0.316 500 A C -0.084 177.585 177.584 0.141 0.000 1.327 500 A CA -0.625 51.411 52.037 -0.001 0.000 0.917 500 A CB 0.599 19.402 19.000 -0.328 0.000 1.162 500 A HN 0.338 nan 8.150 nan 0.000 0.535 501 V N 2.809 122.885 119.914 0.271 0.000 2.408 501 V HA 0.498 4.619 4.120 0.001 0.000 0.267 501 V C 1.344 177.571 176.094 0.221 0.000 1.047 501 V CA 1.184 63.595 62.300 0.184 0.000 0.937 501 V CB 0.509 32.399 31.823 0.111 0.000 0.999 501 V HN 1.780 nan 8.190 nan 0.000 0.472 502 G N 4.856 113.749 108.800 0.155 0.000 2.176 502 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 502 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 502 G C 0.620 175.662 174.900 0.236 0.000 1.024 502 G CA 0.475 45.656 45.100 0.135 0.000 0.755 502 G HN 0.825 nan 8.290 nan 0.000 0.507 503 I N 0.107 120.854 120.570 0.294 0.000 2.676 503 I HA 0.124 4.295 4.170 0.001 0.000 0.259 503 I C 1.000 177.205 176.117 0.147 0.000 1.194 503 I CA 0.692 62.174 61.300 0.304 0.000 1.473 503 I CB 0.168 38.163 38.000 -0.007 0.000 1.096 503 I HN 0.217 nan 8.210 nan 0.000 0.443 504 D N 0.956 121.415 120.400 0.098 0.000 2.339 504 D HA 0.153 4.794 4.640 0.001 0.000 0.241 504 D C 1.346 177.674 176.300 0.046 0.000 1.183 504 D CA 0.465 54.498 54.000 0.055 0.000 0.859 504 D CB 1.507 42.331 40.800 0.039 0.000 1.067 504 D HN 0.280 nan 8.370 nan 0.000 0.484 505 K N 3.368 123.784 120.400 0.028 0.000 2.286 505 K HA -0.166 4.155 4.320 0.001 0.000 0.203 505 K C 1.220 177.823 176.600 0.005 0.000 1.045 505 K CA 1.518 57.812 56.287 0.010 0.000 0.935 505 K CB -0.273 32.218 32.500 -0.015 0.000 0.737 505 K HN 0.519 nan 8.250 nan 0.000 0.460 506 D N -0.800 119.604 120.400 0.007 0.000 2.346 506 D HA 0.043 4.684 4.640 0.001 0.000 0.206 506 D C 0.105 176.410 176.300 0.008 0.000 1.001 506 D CA 0.654 54.657 54.000 0.003 0.000 0.871 506 D CB 0.486 41.286 40.800 0.001 0.000 0.943 506 D HN 0.241 nan 8.370 nan 0.000 0.518 507 K N 0.433 120.843 120.400 0.016 0.000 3.122 507 K HA 0.241 4.562 4.320 0.001 0.000 0.193 507 K C -2.025 174.590 176.600 0.025 0.000 1.141 507 K CA -1.749 54.548 56.287 0.018 0.000 0.975 507 K CB 1.444 33.956 32.500 0.020 0.000 1.173 507 K HN -0.170 nan 8.250 nan 0.000 0.546 508 P HA -0.284 nan 4.420 nan 0.000 0.219 508 P C 0.665 177.978 177.300 0.020 0.000 1.147 508 P CA 1.567 64.678 63.100 0.019 0.000 0.821 508 P CB 0.328 32.031 31.700 0.004 0.000 0.771 509 K N -2.468 117.943 120.400 0.019 0.000 2.402 509 K HA 0.430 4.751 4.320 0.001 0.000 0.204 509 K C 0.823 177.437 176.600 0.023 0.000 1.056 509 K CA 0.744 57.041 56.287 0.018 0.000 1.069 509 K CB -0.607 31.899 32.500 0.010 0.000 0.888 509 K HN 0.299 nan 8.250 nan 0.000 0.546 510 E N 0.228 120.445 120.200 0.028 0.000 2.249 510 E HA 0.699 5.050 4.350 0.001 0.000 0.280 510 E C -0.086 176.537 176.600 0.039 0.000 1.016 510 E CA -0.394 56.022 56.400 0.028 0.000 0.830 510 E CB 1.240 30.954 29.700 0.024 0.000 1.081 510 E HN 0.898 nan 8.360 nan 0.000 0.395 511 A N 1.997 124.835 122.820 0.030 0.000 2.252 511 A HA 0.574 4.895 4.320 0.001 0.000 0.309 511 A C -0.192 177.400 177.584 0.014 0.000 1.285 511 A CA -0.410 51.646 52.037 0.032 0.000 0.900 511 A CB 0.317 19.330 19.000 0.022 0.000 1.157 511 A HN 0.674 nan 8.150 nan 0.000 0.536 512 V N 2.898 122.819 119.914 0.012 0.000 2.439 512 V HA 0.264 4.385 4.120 0.001 0.000 0.282 512 V C 0.666 176.735 176.094 -0.042 0.000 1.039 512 V CA -0.340 61.956 62.300 -0.006 0.000 0.913 512 V CB 1.482 33.305 31.823 0.001 0.000 0.983 512 V HN 0.874 nan 8.190 nan 0.000 0.460 513 T N 5.585 120.107 114.554 -0.053 0.000 2.738 513 T HA 0.398 4.749 4.350 0.001 0.000 0.293 513 T C 0.085 174.721 174.700 -0.108 0.000 0.913 513 T CA -0.018 62.003 62.100 -0.132 0.000 1.103 513 T CB 0.495 69.245 68.868 -0.197 0.000 0.880 513 T HN 0.710 nan 8.240 nan 0.000 0.526 514 V N 0.860 120.693 119.914 -0.134 0.000 3.182 514 V HA 1.041 5.162 4.120 0.001 0.000 0.311 514 V C -0.399 175.651 176.094 -0.073 0.000 1.221 514 V CA -1.565 60.700 62.300 -0.058 0.000 1.060 514 V CB 1.615 33.378 31.823 -0.101 0.000 1.164 514 V HN 0.838 nan 8.190 nan 0.000 0.466 515 A N 0.410 123.240 122.820 0.017 0.000 2.342 515 A HA 0.853 5.174 4.320 0.001 0.000 0.323 515 A C -0.836 176.732 177.584 -0.028 0.000 1.125 515 A CA -0.636 51.420 52.037 0.033 0.000 0.785 515 A CB 1.540 20.627 19.000 0.146 0.000 1.221 515 A HN 1.323 nan 8.150 nan 0.000 0.463 516 V N 2.620 122.498 119.914 -0.060 0.000 2.444 516 V HA 0.412 4.533 4.120 0.001 0.000 0.294 516 V C 0.042 176.119 176.094 -0.028 0.000 1.022 516 V CA -0.648 61.602 62.300 -0.083 0.000 0.850 516 V CB 1.498 33.192 31.823 -0.216 0.000 0.992 516 V HN 0.917 nan 8.190 nan 0.000 0.426 517 K N 6.553 126.964 120.400 0.018 0.000 2.185 517 K HA 0.834 5.155 4.320 0.001 0.000 0.269 517 K C -0.535 176.127 176.600 0.104 0.000 0.987 517 K CA -0.515 55.800 56.287 0.046 0.000 0.865 517 K CB 1.121 33.642 32.500 0.035 0.000 1.090 517 K HN 0.856 nan 8.250 nan 0.000 0.450 518 M N 2.292 121.960 119.600 0.114 0.000 2.716 518 M HA 0.413 4.894 4.480 0.001 0.000 0.278 518 M C -1.230 175.121 176.300 0.085 0.000 1.281 518 M CA -1.176 54.221 55.300 0.162 0.000 0.814 518 M CB 1.062 33.849 32.600 0.311 0.000 1.719 518 M HN 0.297 nan 8.290 nan 0.000 0.457 519 L N 1.316 122.576 121.223 0.061 0.000 2.476 519 L HA 0.420 4.761 4.340 0.001 0.000 0.255 519 L C 0.202 177.094 176.870 0.036 0.000 1.218 519 L CA -0.414 54.445 54.840 0.031 0.000 0.819 519 L CB 0.399 42.463 42.059 0.008 0.000 1.119 519 L HN 0.675 nan 8.230 nan 0.000 0.485 520 K N 0.013 120.426 120.400 0.022 0.000 2.168 520 K HA 0.111 4.432 4.320 0.001 0.000 0.239 520 K C 0.283 176.892 176.600 0.016 0.000 0.999 520 K CA -0.791 55.509 56.287 0.021 0.000 0.900 520 K CB 1.031 33.539 32.500 0.015 0.000 1.111 520 K HN 0.417 nan 8.250 nan 0.000 0.452 521 D N 1.398 121.808 120.400 0.016 0.000 2.182 521 D HA -0.156 4.485 4.640 0.001 0.000 0.201 521 D C 0.593 176.897 176.300 0.006 0.000 0.986 521 D CA 1.391 55.398 54.000 0.012 0.000 0.847 521 D CB 0.087 40.895 40.800 0.013 0.000 0.942 521 D HN 0.552 nan 8.370 nan 0.000 0.467 522 D N -0.662 119.741 120.400 0.005 0.000 2.358 522 D HA 0.214 4.855 4.640 0.001 0.000 0.224 522 D C 0.365 176.665 176.300 -0.001 0.000 1.123 522 D CA -0.265 53.736 54.000 0.002 0.000 0.833 522 D CB -0.627 40.174 40.800 0.002 0.000 0.946 522 D HN 0.128 nan 8.370 nan 0.000 0.505 523 A N 0.758 123.578 122.820 -0.000 0.000 2.583 523 A HA 0.421 4.742 4.320 0.001 0.000 0.231 523 A C 0.900 178.480 177.584 -0.008 0.000 1.065 523 A CA 0.467 52.502 52.037 -0.004 0.000 0.760 523 A CB -0.078 18.920 19.000 -0.004 0.000 1.001 523 A HN 0.421 nan 8.150 nan 0.000 0.509 524 T N -1.801 112.747 114.554 -0.010 0.000 2.940 524 T HA 0.465 4.815 4.350 0.001 0.000 0.288 524 T C 0.865 175.555 174.700 -0.015 0.000 1.045 524 T CA 0.112 62.204 62.100 -0.013 0.000 1.018 524 T CB 1.426 70.286 68.868 -0.014 0.000 1.151 524 T HN 0.743 nan 8.240 nan 0.000 0.529 525 E N 0.414 120.604 120.200 -0.016 0.000 2.070 525 E HA -0.259 4.091 4.350 0.001 0.000 0.197 525 E C 1.846 178.433 176.600 -0.022 0.000 1.004 525 E CA 1.492 57.881 56.400 -0.019 0.000 0.805 525 E CB -0.101 29.588 29.700 -0.018 0.000 0.744 525 E HN 0.617 nan 8.360 nan 0.000 0.451 526 K N 0.974 121.361 120.400 -0.022 0.000 2.103 526 K HA -0.174 4.146 4.320 0.001 0.000 0.207 526 K C 1.624 178.208 176.600 -0.027 0.000 1.048 526 K CA 1.971 58.242 56.287 -0.026 0.000 0.930 526 K CB -0.220 32.264 32.500 -0.027 0.000 0.716 526 K HN 0.198 nan 8.250 nan 0.000 0.444 527 D N 0.160 120.547 120.400 -0.022 0.000 2.116 527 D HA -0.190 4.451 4.640 0.001 0.000 0.193 527 D C 1.801 178.088 176.300 -0.022 0.000 0.998 527 D CA 1.156 55.144 54.000 -0.021 0.000 0.836 527 D CB -0.303 40.488 40.800 -0.015 0.000 0.951 527 D HN 0.150 nan 8.370 nan 0.000 0.449 528 L N 1.163 122.373 121.223 -0.022 0.000 1.994 528 L HA -0.183 4.158 4.340 0.001 0.000 0.208 528 L C 2.441 179.294 176.870 -0.028 0.000 1.071 528 L CA 2.202 57.027 54.840 -0.024 0.000 0.745 528 L CB -1.177 40.867 42.059 -0.025 0.000 0.892 528 L HN 0.079 nan 8.230 nan 0.000 0.431 529 S N -1.151 114.531 115.700 -0.030 0.000 2.387 529 S HA -0.248 4.223 4.470 0.001 0.000 0.230 529 S C 1.773 176.350 174.600 -0.038 0.000 1.035 529 S CA 1.622 59.802 58.200 -0.034 0.000 1.014 529 S CB -0.788 62.392 63.200 -0.034 0.000 0.836 529 S HN 0.580 nan 8.310 nan 0.000 0.466 530 D N 1.202 121.580 120.400 -0.037 0.000 2.097 530 D HA -0.009 4.632 4.640 0.001 0.000 0.197 530 D C 1.963 178.240 176.300 -0.038 0.000 0.984 530 D CA 1.087 55.063 54.000 -0.041 0.000 0.826 530 D CB -0.655 40.121 40.800 -0.040 0.000 0.973 530 D HN 0.391 nan 8.370 nan 0.000 0.460 531 L N 0.853 122.058 121.223 -0.030 0.000 2.012 531 L HA -0.146 4.195 4.340 0.001 0.000 0.210 531 L C 2.300 179.148 176.870 -0.035 0.000 1.073 531 L CA 1.341 56.166 54.840 -0.025 0.000 0.748 531 L CB -0.659 41.392 42.059 -0.014 0.000 0.891 531 L HN -0.123 nan 8.230 nan 0.000 0.431 532 V N -0.718 119.173 119.914 -0.038 0.000 2.287 532 V HA -0.327 3.794 4.120 0.001 0.000 0.248 532 V C 2.582 178.640 176.094 -0.059 0.000 1.053 532 V CA 2.034 64.307 62.300 -0.046 0.000 1.027 532 V CB -0.666 31.132 31.823 -0.040 0.000 0.646 532 V HN 0.564 nan 8.190 nan 0.000 0.447 533 S N -1.013 114.653 115.700 -0.056 0.000 2.382 533 S HA -0.241 4.230 4.470 0.001 0.000 0.228 533 S C 1.948 176.506 174.600 -0.070 0.000 1.027 533 S CA 1.615 59.777 58.200 -0.063 0.000 0.991 533 S CB -0.293 62.871 63.200 -0.059 0.000 0.823 533 S HN 0.719 nan 8.310 nan 0.000 0.469 534 E N 1.104 121.270 120.200 -0.057 0.000 2.058 534 E HA -0.209 4.142 4.350 0.001 0.000 0.194 534 E C 2.076 178.622 176.600 -0.091 0.000 0.997 534 E CA 1.191 57.566 56.400 -0.042 0.000 0.801 534 E CB -0.197 29.493 29.700 -0.017 0.000 0.746 534 E HN 0.502 nan 8.360 nan 0.000 0.450 535 M N 0.701 120.236 119.600 -0.109 0.000 2.084 535 M HA -0.227 4.254 4.480 0.001 0.000 0.259 535 M C 1.974 178.133 176.300 -0.236 0.000 1.072 535 M CA 1.840 57.034 55.300 -0.178 0.000 1.107 535 M CB -0.167 32.345 32.600 -0.146 0.000 1.299 535 M HN -0.029 nan 8.290 nan 0.000 0.413 536 E N 0.408 120.502 120.200 -0.177 0.000 2.136 536 E HA -0.289 4.062 4.350 0.001 0.000 0.202 536 E C 1.823 178.315 176.600 -0.180 0.000 1.019 536 E CA 1.962 58.261 56.400 -0.168 0.000 0.819 536 E CB -0.746 28.892 29.700 -0.104 0.000 0.739 536 E HN 0.573 nan 8.360 nan 0.000 0.458 537 M N 0.014 119.517 119.600 -0.163 0.000 2.065 537 M HA -0.128 4.353 4.480 0.001 0.000 0.259 537 M C 2.156 178.291 176.300 -0.274 0.000 1.069 537 M CA 1.609 56.807 55.300 -0.169 0.000 1.110 537 M CB -0.345 32.186 32.600 -0.115 0.000 1.328 537 M HN 0.060 nan 8.290 nan 0.000 0.405 538 M N -0.668 118.717 119.600 -0.360 0.000 2.213 538 M HA -0.230 4.251 4.480 0.001 0.000 0.263 538 M C 1.963 178.030 176.300 -0.388 0.000 1.062 538 M CA 1.580 56.601 55.300 -0.465 0.000 1.105 538 M CB -0.529 31.802 32.600 -0.448 0.000 1.385 538 M HN 0.219 nan 8.290 nan 0.000 0.417 539 K N -0.133 120.016 120.400 -0.418 0.000 2.057 539 K HA -0.105 4.215 4.320 0.001 0.000 0.207 539 K C 2.029 178.565 176.600 -0.107 0.000 1.049 539 K CA 1.140 57.198 56.287 -0.380 0.000 0.931 539 K CB -0.101 32.163 32.500 -0.393 0.000 0.714 539 K HN 0.269 nan 8.250 nan 0.000 0.440 540 M N 0.847 120.377 119.600 -0.117 0.000 2.132 540 M HA -0.000 4.481 4.480 0.001 0.000 0.263 540 M C 1.137 177.406 176.300 -0.051 0.000 1.065 540 M CA 1.017 56.284 55.300 -0.055 0.000 1.122 540 M CB -0.515 32.046 32.600 -0.066 0.000 1.365 540 M HN 0.026 nan 8.290 nan 0.000 0.411 541 I N 0.514 121.012 120.570 -0.120 0.000 2.648 541 I HA 0.043 4.214 4.170 0.001 0.000 0.284 541 I C 1.349 177.481 176.117 0.024 0.000 1.153 541 I CA -0.383 60.854 61.300 -0.105 0.000 1.426 541 I CB 0.340 38.197 38.000 -0.239 0.000 1.381 541 I HN 0.156 nan 8.210 nan 0.000 0.571 542 G N 4.242 113.149 108.800 0.178 0.000 2.485 542 G HA2 0.515 4.475 3.960 0.001 0.000 0.260 542 G HA3 0.515 4.475 3.960 0.001 0.000 0.260 542 G C -0.089 174.969 174.900 0.262 0.000 1.459 542 G CA -0.280 44.982 45.100 0.269 0.000 1.060 542 G HN 0.709 nan 8.290 nan 0.000 0.546 543 K N -1.253 119.241 120.400 0.156 0.000 2.095 543 K HA 0.661 4.982 4.320 0.001 0.000 0.252 543 K C -0.518 176.020 176.600 -0.103 0.000 0.977 543 K CA -0.715 55.606 56.287 0.056 0.000 0.900 543 K CB 1.118 33.630 32.500 0.021 0.000 1.060 543 K HN 0.999 nan 8.250 nan 0.000 0.449 544 H N -0.265 118.692 119.070 -0.188 0.000 3.114 544 H HA 0.348 4.905 4.556 0.001 0.000 0.325 544 H C 0.964 176.216 175.328 -0.127 0.000 1.206 544 H CA 0.315 56.183 56.048 -0.300 0.000 1.316 544 H CB 1.523 31.014 29.762 -0.451 0.000 1.981 544 H HN 0.683 nan 8.280 nan 0.000 0.527 545 K N 2.776 122.974 120.400 -0.337 0.000 2.152 545 K HA -0.145 4.176 4.320 0.001 0.000 0.206 545 K C 0.936 177.596 176.600 0.099 0.000 1.048 545 K CA 2.110 58.328 56.287 -0.113 0.000 0.933 545 K CB -0.644 31.735 32.500 -0.202 0.000 0.721 545 K HN 0.663 nan 8.250 nan 0.000 0.447 546 N N -0.064 118.887 118.700 0.419 0.000 2.320 546 N HA 0.265 5.006 4.740 0.001 0.000 0.237 546 N C -0.351 175.249 175.510 0.151 0.000 1.129 546 N CA 0.077 53.264 53.050 0.228 0.000 0.854 546 N CB 0.176 38.764 38.487 0.167 0.000 1.083 546 N HN 0.729 nan 8.380 nan 0.000 0.504 547 I N -3.169 117.514 120.570 0.187 0.000 2.607 547 I HA 0.489 4.660 4.170 0.001 0.000 0.290 547 I C -0.748 175.468 176.117 0.164 0.000 1.129 547 I CA -1.106 60.312 61.300 0.196 0.000 1.042 547 I CB 1.673 39.823 38.000 0.249 0.000 1.242 547 I HN -0.223 nan 8.210 nan 0.000 0.421 548 I N 5.593 126.270 120.570 0.177 0.000 2.683 548 I HA 0.032 4.203 4.170 0.001 0.000 0.286 548 I C 0.335 176.505 176.117 0.088 0.000 1.175 548 I CA 0.532 61.905 61.300 0.121 0.000 1.429 548 I CB -0.004 38.073 38.000 0.129 0.000 1.371 548 I HN 0.625 nan 8.210 nan 0.000 0.569 549 N N 5.536 124.270 118.700 0.057 0.000 2.466 549 N HA 0.347 5.087 4.740 0.001 0.000 0.294 549 N C -0.723 174.799 175.510 0.021 0.000 1.129 549 N CA -0.736 52.334 53.050 0.033 0.000 0.931 549 N CB 2.009 40.537 38.487 0.069 0.000 1.193 549 N HN 0.292 nan 8.380 nan 0.000 0.500 550 L N 1.703 122.910 121.223 -0.026 0.000 2.367 550 L HA 0.192 4.532 4.340 0.001 0.000 0.275 550 L C 0.620 177.599 176.870 0.180 0.000 1.129 550 L CA 0.411 55.208 54.840 -0.071 0.000 0.839 550 L CB 0.191 41.991 42.059 -0.431 0.000 1.133 550 L HN 0.532 nan 8.230 nan 0.000 0.453 551 L N 4.849 126.167 121.223 0.159 0.000 2.664 551 L HA 0.524 4.865 4.340 0.001 0.000 0.233 551 L C 0.833 177.883 176.870 0.300 0.000 1.113 551 L CA 0.319 55.290 54.840 0.219 0.000 0.896 551 L CB -0.299 41.791 42.059 0.053 0.000 1.163 551 L HN 0.889 nan 8.230 nan 0.000 0.497 552 G N 0.110 109.110 108.800 0.332 0.000 2.359 552 G HA2 0.440 4.401 3.960 0.001 0.000 0.314 552 G HA3 0.440 4.401 3.960 0.001 0.000 0.314 552 G C -2.031 172.992 174.900 0.206 0.000 1.364 552 G CA -0.169 45.176 45.100 0.408 0.000 0.978 552 G HN 0.153 nan 8.290 nan 0.000 0.615 553 A N -1.318 121.658 122.820 0.259 0.000 2.547 553 A HA 0.678 4.999 4.320 0.001 0.000 0.297 553 A C -0.514 177.210 177.584 0.234 0.000 1.056 553 A CA -0.107 52.044 52.037 0.189 0.000 0.688 553 A CB 1.117 20.175 19.000 0.097 0.000 1.282 553 A HN 1.879 nan 8.150 nan 0.000 0.400 554 C N 2.269 121.714 119.300 0.242 0.000 2.265 554 C HA 0.614 5.075 4.460 0.001 0.000 0.332 554 C C 1.662 176.702 174.990 0.083 0.000 1.248 554 C CA 0.434 59.577 59.018 0.207 0.000 1.727 554 C CB -0.306 27.610 27.740 0.293 0.000 2.348 554 C HN 0.970 nan 8.230 nan 0.000 0.519 555 T N -1.082 113.508 114.554 0.059 0.000 3.016 555 T HA 0.143 4.494 4.350 0.001 0.000 0.271 555 T C 0.169 174.866 174.700 -0.006 0.000 0.968 555 T CA 0.044 62.152 62.100 0.014 0.000 0.891 555 T CB 0.215 69.102 68.868 0.032 0.000 1.149 555 T HN 0.630 nan 8.240 nan 0.000 0.524 556 Q N 1.603 121.405 119.800 0.004 0.000 2.306 556 Q HA 0.356 4.697 4.340 0.001 0.000 0.265 556 Q C -0.731 175.259 176.000 -0.017 0.000 1.022 556 Q CA -0.444 55.356 55.803 -0.005 0.000 0.853 556 Q CB 1.185 29.928 28.738 0.008 0.000 1.327 556 Q HN 0.305 nan 8.270 nan 0.000 0.449 557 D N 0.937 121.324 120.400 -0.022 0.000 2.735 557 D HA -0.157 4.484 4.640 0.001 0.000 0.235 557 D C 0.206 176.481 176.300 -0.040 0.000 1.175 557 D CA 1.708 55.693 54.000 -0.025 0.000 0.683 557 D CB -0.871 39.922 40.800 -0.012 0.000 1.008 557 D HN 0.878 nan 8.370 nan 0.000 0.416 558 G N -0.082 108.675 108.800 -0.071 0.000 2.356 558 G HA2 0.297 4.258 3.960 0.001 0.000 0.300 558 G HA3 0.297 4.258 3.960 0.001 0.000 0.300 558 G C -2.835 171.944 174.900 -0.202 0.000 1.331 558 G CA -0.715 44.316 45.100 -0.115 0.000 0.905 558 G HN 0.056 nan 8.290 nan 0.000 0.587 559 P HA 0.343 nan 4.420 nan 0.000 0.269 559 P C -0.391 176.597 177.300 -0.520 0.000 1.217 559 P CA -0.299 62.565 63.100 -0.392 0.000 0.783 559 P CB 0.922 32.349 31.700 -0.456 0.000 0.898 560 L N 2.764 123.801 121.223 -0.311 0.000 2.315 560 L HA 0.261 4.601 4.340 0.001 0.000 0.283 560 L C -1.024 175.782 176.870 -0.107 0.000 1.089 560 L CA -0.242 54.487 54.840 -0.185 0.000 0.833 560 L CB -0.741 41.274 42.059 -0.074 0.000 1.170 560 L HN 0.146 nan 8.230 nan 0.000 0.442 561 Y N 4.499 124.811 120.300 0.020 0.000 2.328 561 Y HA 0.487 5.038 4.550 0.001 0.000 0.336 561 Y C -0.216 175.686 175.900 0.005 0.000 0.960 561 Y CA -1.216 56.893 58.100 0.016 0.000 1.134 561 Y CB 1.830 40.310 38.460 0.032 0.000 1.166 561 Y HN 0.250 nan 8.280 nan 0.000 0.464 562 V N 6.083 126.088 119.914 0.150 0.000 2.294 562 V HA 0.320 4.441 4.120 0.001 0.000 0.272 562 V C 0.110 176.215 176.094 0.018 0.000 1.027 562 V CA -0.731 61.599 62.300 0.049 0.000 0.823 562 V CB 0.113 31.941 31.823 0.008 0.000 1.030 562 V HN 0.557 nan 8.190 nan 0.000 0.457 563 I N 6.254 126.823 120.570 -0.001 0.000 2.379 563 I HA 0.416 4.587 4.170 0.001 0.000 0.290 563 I C 0.159 176.256 176.117 -0.032 0.000 1.063 563 I CA -0.198 61.069 61.300 -0.055 0.000 1.351 563 I CB 0.913 38.824 38.000 -0.148 0.000 1.410 563 I HN 0.487 nan 8.210 nan 0.000 0.505 564 V N 1.930 121.834 119.914 -0.017 0.000 3.001 564 V HA 0.525 4.645 4.120 0.001 0.000 0.314 564 V C -0.141 175.975 176.094 0.036 0.000 1.099 564 V CA -1.104 61.203 62.300 0.011 0.000 0.989 564 V CB 1.656 33.494 31.823 0.024 0.000 1.040 564 V HN 0.718 nan 8.190 nan 0.000 0.434 565 E N 1.078 121.308 120.200 0.051 0.000 2.467 565 E HA 0.077 4.428 4.350 0.001 0.000 0.264 565 E C -1.337 175.332 176.600 0.114 0.000 1.020 565 E CA 0.239 56.682 56.400 0.071 0.000 0.945 565 E CB 0.396 30.129 29.700 0.056 0.000 0.942 565 E HN 0.738 nan 8.360 nan 0.000 0.449 566 Y N 1.180 121.476 120.300 -0.008 0.000 2.326 566 Y HA 0.406 4.957 4.550 0.002 0.000 0.337 566 Y C -0.671 175.231 175.900 0.004 0.000 1.023 566 Y CA -1.083 57.014 58.100 -0.006 0.000 1.143 566 Y CB 0.871 39.323 38.460 -0.014 0.000 1.183 566 Y HN 0.481 nan 8.280 nan 0.000 0.485 567 A N 4.775 127.264 122.820 -0.552 0.000 2.280 567 A HA 0.396 4.717 4.320 0.001 0.000 0.320 567 A C 0.964 178.045 177.584 -0.838 0.000 1.366 567 A CA 0.043 51.784 52.037 -0.492 0.000 0.938 567 A CB -0.162 18.690 19.000 -0.247 0.000 1.157 567 A HN 1.001 nan 8.150 nan 0.000 0.536 568 S N 3.228 118.511 115.700 -0.694 0.000 2.353 568 S HA -0.181 4.290 4.470 0.001 0.000 0.222 568 S C 1.443 175.927 174.600 -0.193 0.000 1.035 568 S CA 1.314 59.233 58.200 -0.470 0.000 1.025 568 S CB -0.329 62.809 63.200 -0.103 0.000 0.902 568 S HN 0.662 nan 8.310 nan 0.000 0.440 569 K N 2.183 122.529 120.400 -0.089 0.000 2.519 569 K HA 0.175 4.496 4.320 0.001 0.000 0.196 569 K C 1.485 178.120 176.600 0.058 0.000 1.041 569 K CA 0.724 57.038 56.287 0.045 0.000 0.954 569 K CB -1.190 31.424 32.500 0.190 0.000 0.774 569 K HN 0.662 nan 8.250 nan 0.000 0.480 570 G N 2.006 110.784 108.800 -0.038 0.000 2.587 570 G HA2 -0.264 3.696 3.960 0.001 0.000 0.212 570 G HA3 -0.264 3.696 3.960 0.001 0.000 0.212 570 G C -0.722 174.171 174.900 -0.011 0.000 1.327 570 G CA -0.302 44.791 45.100 -0.012 0.000 0.898 570 G HN 0.442 nan 8.290 nan 0.000 0.551 571 N N -0.281 118.422 118.700 0.005 0.000 2.508 571 N HA 0.534 5.275 4.740 0.001 0.000 0.285 571 N C 1.251 176.763 175.510 0.003 0.000 1.144 571 N CA -0.139 52.901 53.050 -0.017 0.000 0.978 571 N CB 1.401 39.875 38.487 -0.022 0.000 1.180 571 N HN 0.970 nan 8.380 nan 0.000 0.484 572 L N 0.921 122.110 121.223 -0.057 0.000 2.013 572 L HA -0.117 4.224 4.340 0.001 0.000 0.212 572 L C 2.417 179.298 176.870 0.019 0.000 1.073 572 L CA 1.784 56.578 54.840 -0.076 0.000 0.753 572 L CB -0.753 41.228 42.059 -0.131 0.000 0.890 572 L HN 0.841 nan 8.230 nan 0.000 0.432 573 R N -0.899 119.614 120.500 0.021 0.000 2.091 573 R HA -0.209 4.132 4.340 0.001 0.000 0.238 573 R C 2.099 178.444 176.300 0.074 0.000 1.136 573 R CA 1.764 57.898 56.100 0.055 0.000 0.959 573 R CB -0.107 30.227 30.300 0.056 0.000 0.856 573 R HN 0.352 nan 8.270 nan 0.000 0.437 574 E N -0.276 119.967 120.200 0.073 0.000 2.046 574 E HA -0.171 4.180 4.350 0.001 0.000 0.190 574 E C 1.587 178.248 176.600 0.103 0.000 0.982 574 E CA 1.281 57.724 56.400 0.072 0.000 0.800 574 E CB -0.609 29.125 29.700 0.056 0.000 0.756 574 E HN 0.442 nan 8.360 nan 0.000 0.449 575 Y N 0.793 121.079 120.300 -0.025 0.000 2.114 575 Y HA -0.285 4.266 4.550 0.002 0.000 0.282 575 Y C 1.907 177.787 175.900 -0.033 0.000 1.165 575 Y CA 1.701 59.782 58.100 -0.032 0.000 1.148 575 Y CB -0.142 38.292 38.460 -0.042 0.000 0.972 575 Y HN 0.005 nan 8.280 nan 0.000 0.504 576 L N -0.106 121.297 121.223 0.300 0.000 1.994 576 L HA -0.234 4.106 4.340 0.001 0.000 0.208 576 L C 2.624 179.524 176.870 0.049 0.000 1.071 576 L CA 1.651 56.589 54.840 0.163 0.000 0.745 576 L CB -0.612 41.499 42.059 0.086 0.000 0.892 576 L HN 0.155 nan 8.230 nan 0.000 0.431 577 R N -0.043 120.483 120.500 0.043 0.000 2.170 577 R HA -0.186 4.155 4.340 0.001 0.000 0.242 577 R C 2.339 178.635 176.300 -0.006 0.000 1.145 577 R CA 1.166 57.278 56.100 0.020 0.000 0.984 577 R CB -0.545 29.774 30.300 0.033 0.000 0.869 577 R HN 0.410 nan 8.270 nan 0.000 0.455 578 A N 2.187 124.992 122.820 -0.026 0.000 1.851 578 A HA -0.162 4.159 4.320 0.001 0.000 0.216 578 A C 1.465 178.995 177.584 -0.090 0.000 1.195 578 A CA 1.313 53.306 52.037 -0.072 0.000 0.622 578 A CB -0.269 18.651 19.000 -0.133 0.000 0.831 578 A HN 0.213 nan 8.150 nan 0.000 0.444 579 R N 0.448 120.876 120.500 -0.121 0.000 4.031 579 R HA 0.236 4.577 4.340 0.001 0.000 0.269 579 R C -0.642 175.628 176.300 -0.050 0.000 1.668 579 R CA -0.147 55.893 56.100 -0.100 0.000 1.432 579 R CB -0.745 29.471 30.300 -0.140 0.000 1.374 579 R HN 0.382 nan 8.270 nan 0.000 0.681 580 R N 1.905 122.383 120.500 -0.035 0.000 2.298 580 R HA 0.236 4.577 4.340 0.001 0.000 0.310 580 R C -2.092 174.197 176.300 -0.018 0.000 1.068 580 R CA -1.685 54.403 56.100 -0.020 0.000 0.957 580 R CB 0.530 30.822 30.300 -0.013 0.000 1.003 580 R HN 0.063 nan 8.270 nan 0.000 0.454 581 P HA -0.072 nan 4.420 nan 0.000 0.259 581 P C -1.987 175.308 177.300 -0.009 0.000 1.163 581 P CA -0.378 62.716 63.100 -0.010 0.000 0.760 581 P CB -0.054 31.643 31.700 -0.004 0.000 0.762 596 E N 0.974 121.120 120.200 -0.090 0.000 1.932 596 E HA 0.587 4.938 4.350 0.001 0.000 0.275 596 E C 0.635 177.202 176.600 -0.055 0.000 1.159 596 E CA 0.298 56.662 56.400 -0.060 0.000 0.905 596 E CB -1.017 28.653 29.700 -0.049 0.000 1.059 596 E HN 1.510 nan 8.360 nan 0.000 0.400 597 Q N 2.655 122.432 119.800 -0.038 0.000 2.492 597 Q HA 0.154 4.495 4.340 0.001 0.000 0.366 597 Q C 0.618 176.614 176.000 -0.006 0.000 1.172 597 Q CA 0.664 56.453 55.803 -0.023 0.000 1.089 597 Q CB -0.356 28.376 28.738 -0.009 0.000 1.174 597 Q HN 0.756 nan 8.270 nan 0.000 0.421 598 M N 2.513 122.115 119.600 0.003 0.000 2.249 598 M HA 0.339 4.820 4.480 0.001 0.000 0.351 598 M C 0.829 177.146 176.300 0.029 0.000 1.180 598 M CA -0.074 55.237 55.300 0.019 0.000 1.127 598 M CB 1.135 33.742 32.600 0.012 0.000 1.546 598 M HN 1.053 nan 8.290 nan 0.000 0.461 599 T N -1.290 113.288 114.554 0.040 0.000 2.884 599 T HA 0.355 4.705 4.350 0.001 0.000 0.277 599 T C 0.859 175.629 174.700 0.117 0.000 0.976 599 T CA -0.619 61.531 62.100 0.084 0.000 0.956 599 T CB 0.930 69.849 68.868 0.085 0.000 1.113 599 T HN 0.501 nan 8.240 nan 0.000 0.554 600 F N 1.146 121.118 119.950 0.036 0.000 2.060 600 F HA 0.091 4.618 4.527 0.000 0.000 0.295 600 F C 2.634 178.475 175.800 0.069 0.000 1.120 600 F CA 1.907 59.954 58.000 0.077 0.000 1.205 600 F CB -0.404 38.648 39.000 0.086 0.000 0.986 600 F HN 0.718 nan 8.300 nan 0.000 0.470 601 K N 0.183 120.642 120.400 0.098 0.000 2.173 601 K HA -0.249 4.072 4.320 0.001 0.000 0.207 601 K C 1.683 178.228 176.600 -0.093 0.000 1.046 601 K CA 2.097 58.372 56.287 -0.019 0.000 0.929 601 K CB -0.438 32.105 32.500 0.071 0.000 0.720 601 K HN 0.327 nan 8.250 nan 0.000 0.453 602 D N 0.934 121.294 120.400 -0.066 0.000 2.078 602 D HA -0.173 4.468 4.640 0.001 0.000 0.193 602 D C 2.101 178.300 176.300 -0.168 0.000 0.990 602 D CA 1.239 55.194 54.000 -0.075 0.000 0.827 602 D CB -0.374 40.407 40.800 -0.033 0.000 0.975 602 D HN 0.242 nan 8.370 nan 0.000 0.451 603 L N 0.700 121.754 121.223 -0.282 0.000 2.013 603 L HA -0.193 4.148 4.340 0.001 0.000 0.212 603 L C 2.677 179.279 176.870 -0.447 0.000 1.073 603 L CA 0.863 55.387 54.840 -0.527 0.000 0.753 603 L CB -0.681 40.846 42.059 -0.885 0.000 0.890 603 L HN -0.053 nan 8.230 nan 0.000 0.432 604 V N -0.865 118.841 119.914 -0.347 0.000 2.295 604 V HA -0.315 3.806 4.120 0.001 0.000 0.246 604 V C 2.730 178.814 176.094 -0.016 0.000 1.049 604 V CA 2.059 64.278 62.300 -0.135 0.000 1.024 604 V CB -0.551 31.128 31.823 -0.241 0.000 0.648 604 V HN 0.504 nan 8.190 nan 0.000 0.447 605 S N -0.941 114.737 115.700 -0.037 0.000 2.353 605 S HA -0.307 4.163 4.470 0.001 0.000 0.222 605 S C 2.166 176.812 174.600 0.075 0.000 1.035 605 S CA 2.157 60.396 58.200 0.066 0.000 1.025 605 S CB -0.807 62.408 63.200 0.025 0.000 0.902 605 S HN 0.700 nan 8.310 nan 0.000 0.440 606 C N 1.184 120.461 119.300 -0.038 0.000 2.401 606 C HA -0.093 4.367 4.460 0.001 0.000 0.276 606 C C 2.802 177.773 174.990 -0.032 0.000 1.233 606 C CA 2.034 61.004 59.018 -0.080 0.000 1.753 606 C CB -1.964 25.670 27.740 -0.175 0.000 2.029 606 C HN 0.741 nan 8.230 nan 0.000 0.478 607 T N -0.746 113.801 114.554 -0.012 0.000 2.737 607 T HA -0.158 4.193 4.350 0.001 0.000 0.265 607 T C 1.506 176.356 174.700 0.251 0.000 1.038 607 T CA 1.867 64.026 62.100 0.098 0.000 1.144 607 T CB -0.665 68.299 68.868 0.159 0.000 0.866 607 T HN 0.725 nan 8.240 nan 0.000 0.434 608 Y N 2.227 122.593 120.300 0.110 0.000 2.128 608 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 608 Y C 2.496 178.465 175.900 0.115 0.000 1.154 608 Y CA 1.402 59.571 58.100 0.115 0.000 1.149 608 Y CB -0.685 37.812 38.460 0.061 0.000 0.976 608 Y HN 0.267 nan 8.280 nan 0.000 0.505 609 Q N 0.045 119.794 119.800 -0.085 0.000 2.014 609 Q HA -0.251 4.090 4.340 0.001 0.000 0.207 609 Q C 2.370 178.316 176.000 -0.090 0.000 0.993 609 Q CA 2.453 58.164 55.803 -0.152 0.000 0.850 609 Q CB -0.585 28.133 28.738 -0.032 0.000 0.916 609 Q HN 0.518 nan 8.270 nan 0.000 0.417 610 L N 0.242 121.480 121.223 0.025 0.000 2.127 610 L HA -0.238 4.103 4.340 0.001 0.000 0.211 610 L C 2.512 179.486 176.870 0.175 0.000 1.089 610 L CA 0.950 55.856 54.840 0.109 0.000 0.757 610 L CB -0.640 41.513 42.059 0.157 0.000 0.899 610 L HN 0.264 nan 8.230 nan 0.000 0.434 611 A N -0.099 122.839 122.820 0.196 0.000 1.902 611 A HA -0.176 4.145 4.320 0.001 0.000 0.217 611 A C 2.424 179.923 177.584 -0.141 0.000 1.181 611 A CA 1.274 53.295 52.037 -0.027 0.000 0.623 611 A CB -0.394 18.613 19.000 0.011 0.000 0.818 611 A HN 0.298 nan 8.150 nan 0.000 0.443 612 R N -0.898 119.486 120.500 -0.193 0.000 2.075 612 R HA -0.102 4.239 4.340 0.001 0.000 0.232 612 R C 2.420 178.602 176.300 -0.197 0.000 1.126 612 R CA 1.159 57.166 56.100 -0.155 0.000 0.963 612 R CB -0.746 29.444 30.300 -0.183 0.000 0.858 612 R HN 0.539 nan 8.270 nan 0.000 0.435 613 G N 1.084 109.743 108.800 -0.235 0.000 2.446 613 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 613 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 613 G C 1.425 176.120 174.900 -0.343 0.000 1.168 613 G CA 0.505 45.360 45.100 -0.408 0.000 0.771 613 G HN 0.081 nan 8.290 nan 0.000 0.551 614 M N 0.539 119.917 119.600 -0.370 0.000 2.175 614 M HA 0.033 4.514 4.480 0.001 0.000 0.264 614 M C 2.287 178.132 176.300 -0.759 0.000 1.063 614 M CA 1.054 55.946 55.300 -0.681 0.000 1.119 614 M CB -0.846 31.044 32.600 -1.183 0.000 1.377 614 M HN 0.523 nan 8.290 nan 0.000 0.415 615 E N -0.537 119.379 120.200 -0.475 0.000 2.077 615 E HA -0.262 4.089 4.350 0.001 0.000 0.193 615 E C 2.087 178.608 176.600 -0.133 0.000 0.989 615 E CA 1.309 57.596 56.400 -0.188 0.000 0.800 615 E CB -0.346 29.340 29.700 -0.024 0.000 0.746 615 E HN 0.551 nan 8.360 nan 0.000 0.452 616 Y N 0.545 120.698 120.300 -0.245 0.000 2.097 616 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 616 Y C 2.137 177.956 175.900 -0.136 0.000 1.152 616 Y CA 1.357 59.353 58.100 -0.172 0.000 1.136 616 Y CB -0.193 38.081 38.460 -0.311 0.000 0.975 616 Y HN 0.092 nan 8.280 nan 0.000 0.498 617 L N 0.721 121.710 121.223 -0.390 0.000 2.013 617 L HA -0.260 4.081 4.340 0.001 0.000 0.212 617 L C 2.757 179.495 176.870 -0.220 0.000 1.073 617 L CA 2.113 56.761 54.840 -0.321 0.000 0.753 617 L CB -1.447 40.555 42.059 -0.094 0.000 0.890 617 L HN 0.412 nan 8.230 nan 0.000 0.432 618 A N -1.110 121.584 122.820 -0.209 0.000 1.940 618 A HA -0.255 4.066 4.320 0.001 0.000 0.219 618 A C 2.498 179.901 177.584 -0.301 0.000 1.176 618 A CA 2.159 54.051 52.037 -0.243 0.000 0.631 618 A CB -0.981 17.851 19.000 -0.279 0.000 0.814 618 A HN 0.575 nan 8.150 nan 0.000 0.446 619 S N -1.117 114.439 115.700 -0.240 0.000 2.447 619 S HA -0.120 4.351 4.470 0.001 0.000 0.233 619 S C 1.451 175.955 174.600 -0.160 0.000 1.006 619 S CA 1.134 59.234 58.200 -0.166 0.000 0.957 619 S CB -0.258 62.890 63.200 -0.087 0.000 0.773 619 S HN 0.535 nan 8.310 nan 0.000 0.507 620 Q N 1.178 120.823 119.800 -0.257 0.000 2.322 620 Q HA 0.220 4.561 4.340 0.001 0.000 0.203 620 Q C -0.253 175.712 176.000 -0.057 0.000 0.923 620 Q CA 0.156 55.836 55.803 -0.204 0.000 0.949 620 Q CB -0.350 28.174 28.738 -0.356 0.000 1.039 620 Q HN 0.699 nan 8.270 nan 0.000 0.496 621 K N -0.182 120.235 120.400 0.028 0.000 3.148 621 K HA -0.188 4.133 4.320 0.001 0.000 0.267 621 K C -0.354 176.331 176.600 0.141 0.000 0.996 621 K CA 0.588 56.976 56.287 0.168 0.000 0.737 621 K CB -2.265 30.296 32.500 0.102 0.000 1.308 621 K HN 0.379 nan 8.250 nan 0.000 0.470 622 C N 1.056 120.462 119.300 0.177 0.000 2.431 622 C HA 0.720 5.181 4.460 0.001 0.000 0.321 622 C C -0.022 175.064 174.990 0.159 0.000 1.202 622 C CA -1.059 58.021 59.018 0.104 0.000 1.398 622 C CB 0.522 28.288 27.740 0.042 0.000 2.047 622 C HN 0.440 nan 8.230 nan 0.000 0.465 623 I N 4.343 124.961 120.570 0.080 0.000 2.354 623 I HA 0.371 4.542 4.170 0.001 0.000 0.292 623 I C 1.127 177.286 176.117 0.070 0.000 0.989 623 I CA -0.330 61.047 61.300 0.128 0.000 1.188 623 I CB 0.970 39.051 38.000 0.135 0.000 1.342 623 I HN 0.813 nan 8.210 nan 0.000 0.457 624 H N 6.783 125.887 119.070 0.056 0.000 2.357 624 H HA -0.023 4.533 4.556 0.001 0.000 0.301 624 H C 1.081 176.322 175.328 -0.145 0.000 1.082 624 H CA 2.016 58.034 56.048 -0.051 0.000 1.342 624 H CB 0.373 30.098 29.762 -0.062 0.000 1.389 624 H HN 0.822 nan 8.280 nan 0.000 0.511 625 R N -0.799 119.718 120.500 0.028 0.000 3.943 625 R HA -0.203 4.138 4.340 0.001 0.000 0.459 625 R C -0.320 176.017 176.300 0.061 0.000 0.939 625 R CA 1.423 57.380 56.100 -0.238 0.000 1.515 625 R CB -1.298 28.627 30.300 -0.625 0.000 2.164 625 R HN 0.305 nan 8.270 nan 0.000 0.516 626 D N 0.169 120.724 120.400 0.259 0.000 2.945 626 D HA 0.186 4.827 4.640 0.001 0.000 0.369 626 D C -1.265 175.097 176.300 0.104 0.000 1.294 626 D CA -0.436 53.660 54.000 0.161 0.000 0.778 626 D CB 0.377 41.197 40.800 0.033 0.000 1.188 626 D HN -0.010 nan 8.370 nan 0.000 0.479 627 L N 1.605 122.853 121.223 0.041 0.000 2.331 627 L HA 0.777 5.118 4.340 0.001 0.000 0.278 627 L C -0.448 176.346 176.870 -0.126 0.000 1.106 627 L CA 0.071 54.814 54.840 -0.163 0.000 0.824 627 L CB 0.806 42.886 42.059 0.036 0.000 1.142 627 L HN 0.301 nan 8.230 nan 0.000 0.443 628 A N 3.520 126.202 122.820 -0.229 0.000 2.571 628 A HA 0.601 4.922 4.320 0.001 0.000 0.296 628 A C 0.432 177.909 177.584 -0.177 0.000 1.005 628 A CA -0.134 51.725 52.037 -0.298 0.000 0.682 628 A CB -0.225 18.152 19.000 -1.037 0.000 1.292 628 A HN 1.083 nan 8.150 nan 0.000 0.420 629 A N 1.311 124.112 122.820 -0.030 0.000 1.903 629 A HA -0.240 4.081 4.320 0.001 0.000 0.219 629 A C 2.006 179.547 177.584 -0.072 0.000 1.191 629 A CA 2.636 54.660 52.037 -0.021 0.000 0.638 629 A CB -0.831 18.211 19.000 0.071 0.000 0.823 629 A HN 1.508 nan 8.150 nan 0.000 0.451 630 R N -0.177 120.262 120.500 -0.101 0.000 2.170 630 R HA -0.131 4.210 4.340 0.001 0.000 0.242 630 R C 1.136 177.367 176.300 -0.115 0.000 1.145 630 R CA 1.943 57.982 56.100 -0.103 0.000 0.984 630 R CB -0.829 29.384 30.300 -0.145 0.000 0.869 630 R HN 0.676 nan 8.270 nan 0.000 0.455 631 N N 0.416 119.023 118.700 -0.155 0.000 2.314 631 N HA 0.103 4.844 4.740 0.001 0.000 0.200 631 N C -1.020 174.417 175.510 -0.121 0.000 1.135 631 N CA -0.344 52.625 53.050 -0.134 0.000 0.835 631 N CB 0.901 39.295 38.487 -0.155 0.000 0.989 631 N HN -0.041 nan 8.380 nan 0.000 0.478 632 V N 1.922 121.769 119.914 -0.112 0.000 2.435 632 V HA 0.387 4.508 4.120 0.001 0.000 0.290 632 V C -0.015 176.024 176.094 -0.091 0.000 1.030 632 V CA -0.653 61.586 62.300 -0.103 0.000 0.881 632 V CB 2.044 33.798 31.823 -0.115 0.000 0.983 632 V HN 0.096 nan 8.190 nan 0.000 0.445 633 L N 4.404 125.579 121.223 -0.080 0.000 2.334 633 L HA 0.716 5.056 4.340 0.001 0.000 0.273 633 L C -0.439 176.359 176.870 -0.119 0.000 1.013 633 L CA -0.896 53.892 54.840 -0.087 0.000 0.816 633 L CB 2.105 44.124 42.059 -0.068 0.000 1.278 633 L HN 0.518 nan 8.230 nan 0.000 0.431 634 V N 1.607 121.436 119.914 -0.141 0.000 2.378 634 V HA 0.405 4.526 4.120 0.001 0.000 0.288 634 V C 0.353 176.377 176.094 -0.117 0.000 1.016 634 V CA -0.224 61.972 62.300 -0.173 0.000 0.840 634 V CB 1.692 33.301 31.823 -0.357 0.000 0.994 634 V HN 0.930 nan 8.190 nan 0.000 0.431 635 T N 2.601 117.095 114.554 -0.099 0.000 2.640 635 T HA 0.114 4.465 4.350 0.001 0.000 0.316 635 T C 1.022 175.693 174.700 -0.048 0.000 1.036 635 T CA 1.005 63.054 62.100 -0.085 0.000 1.009 635 T CB 0.644 69.480 68.868 -0.052 0.000 1.017 635 T HN 0.817 nan 8.240 nan 0.000 0.530 636 E N 0.535 120.715 120.200 -0.033 0.000 2.110 636 E HA -0.102 4.249 4.350 0.001 0.000 0.193 636 E C 1.396 178.007 176.600 0.020 0.000 0.988 636 E CA 1.199 57.601 56.400 0.003 0.000 0.804 636 E CB -0.406 29.304 29.700 0.016 0.000 0.745 636 E HN 0.618 nan 8.360 nan 0.000 0.458 637 N N 1.669 120.373 118.700 0.008 0.000 2.416 637 N HA -0.008 4.733 4.740 0.001 0.000 0.215 637 N C -0.543 174.973 175.510 0.011 0.000 1.208 637 N CA 0.215 53.272 53.050 0.013 0.000 0.834 637 N CB -0.179 38.311 38.487 0.006 0.000 1.072 637 N HN 0.192 nan 8.380 nan 0.000 0.472 638 N N -0.343 118.368 118.700 0.017 0.000 2.721 638 N HA -0.159 4.582 4.740 0.001 0.000 0.249 638 N C -0.711 174.759 175.510 -0.066 0.000 1.072 638 N CA 0.471 53.517 53.050 -0.006 0.000 0.710 638 N CB -1.353 37.166 38.487 0.055 0.000 0.993 638 N HN 0.052 nan 8.380 nan 0.000 0.547 639 V N 0.979 120.856 119.914 -0.062 0.000 2.644 639 V HA 0.342 4.463 4.120 0.001 0.000 0.295 639 V C 0.908 176.949 176.094 -0.088 0.000 1.053 639 V CA -0.529 61.736 62.300 -0.058 0.000 0.987 639 V CB 1.714 33.518 31.823 -0.031 0.000 1.006 639 V HN 0.074 nan 8.190 nan 0.000 0.472 640 M N 5.391 124.945 119.600 -0.077 0.000 2.120 640 M HA 0.461 4.942 4.480 0.001 0.000 0.354 640 M C -0.297 175.981 176.300 -0.035 0.000 1.287 640 M CA -0.180 55.069 55.300 -0.085 0.000 1.103 640 M CB 0.568 33.121 32.600 -0.079 0.000 1.623 640 M HN 0.485 nan 8.290 nan 0.000 0.471 641 R N 4.099 124.577 120.500 -0.037 0.000 2.409 641 R HA 0.567 4.907 4.340 0.001 0.000 0.313 641 R C -0.521 175.787 176.300 0.013 0.000 0.953 641 R CA -0.597 55.511 56.100 0.013 0.000 0.849 641 R CB 1.045 31.354 30.300 0.015 0.000 1.171 641 R HN 0.724 nan 8.270 nan 0.000 0.458 642 I N 2.386 122.983 120.570 0.044 0.000 2.533 642 I HA 0.178 4.349 4.170 0.001 0.000 0.284 642 I C 0.793 176.964 176.117 0.091 0.000 1.109 642 I CA 0.261 61.567 61.300 0.009 0.000 1.412 642 I CB 0.833 38.837 38.000 0.006 0.000 1.396 642 I HN 0.604 nan 8.210 nan 0.000 0.543 643 A N 4.153 126.967 122.820 -0.009 0.000 2.464 643 A HA 0.655 4.976 4.320 0.001 0.000 0.268 643 A C -0.664 176.845 177.584 -0.126 0.000 1.244 643 A CA -0.531 51.528 52.037 0.036 0.000 0.871 643 A CB 0.715 19.736 19.000 0.035 0.000 1.400 643 A HN 0.690 nan 8.150 nan 0.000 0.455 644 D N -1.493 118.872 120.400 -0.058 0.000 3.729 644 D HA -0.132 4.509 4.640 0.001 0.000 0.242 644 D C -0.650 175.405 176.300 -0.408 0.000 1.091 644 D CA 0.932 54.856 54.000 -0.126 0.000 1.096 644 D CB -1.340 39.403 40.800 -0.094 0.000 0.901 644 D HN 0.405 nan 8.370 nan 0.000 0.416 645 F N -0.277 119.572 119.950 -0.169 0.000 2.668 645 F HA 0.328 4.856 4.527 0.000 0.000 0.297 645 F C 2.253 177.912 175.800 -0.235 0.000 1.124 645 F CA 0.077 57.899 58.000 -0.296 0.000 1.353 645 F CB 0.496 39.368 39.000 -0.214 0.000 0.992 645 F HN 0.382 nan 8.300 nan 0.000 0.524 646 G N 0.149 108.895 108.800 -0.090 0.000 2.462 646 G HA2 -0.187 3.774 3.960 0.001 0.000 0.220 646 G HA3 -0.187 3.774 3.960 0.001 0.000 0.220 646 G C 1.357 176.191 174.900 -0.109 0.000 1.121 646 G CA 0.827 45.881 45.100 -0.077 0.000 0.758 646 G HN 0.432 nan 8.290 nan 0.000 0.559 647 L N 0.071 121.191 121.223 -0.172 0.000 2.858 647 L HA 0.449 4.790 4.340 0.001 0.000 0.251 647 L C 1.299 178.040 176.870 -0.215 0.000 1.149 647 L CA -0.454 54.279 54.840 -0.177 0.000 0.955 647 L CB 0.546 42.502 42.059 -0.172 0.000 1.289 647 L HN 0.153 nan 8.230 nan 0.000 0.542 648 A N 1.071 123.761 122.820 -0.217 0.000 2.425 648 A HA 0.636 4.957 4.320 0.001 0.000 0.249 648 A C 0.064 177.587 177.584 -0.102 0.000 1.084 648 A CA 0.004 51.942 52.037 -0.165 0.000 0.781 648 A CB 0.324 19.295 19.000 -0.049 0.000 1.019 648 A HN 0.199 nan 8.150 nan 0.000 0.490 649 R N 1.041 121.481 120.500 -0.100 0.000 2.836 649 R HA 0.338 4.679 4.340 0.001 0.000 0.269 649 R C -1.197 175.073 176.300 -0.050 0.000 1.010 649 R CA -0.851 55.198 56.100 -0.086 0.000 0.930 649 R CB 1.331 31.559 30.300 -0.119 0.000 1.218 649 R HN 0.916 nan 8.270 nan 0.000 0.473 650 D N 1.049 121.423 120.400 -0.044 0.000 2.345 650 D HA -0.009 4.631 4.640 0.001 0.000 0.247 650 D C 1.207 177.497 176.300 -0.016 0.000 1.108 650 D CA -0.312 53.677 54.000 -0.017 0.000 0.894 650 D CB 1.250 42.041 40.800 -0.014 0.000 1.203 650 D HN 0.352 nan 8.370 nan 0.000 0.430 651 I N 4.230 124.803 120.570 0.005 0.000 2.229 651 I HA -0.318 3.853 4.170 0.001 0.000 0.250 651 I C 1.555 177.703 176.117 0.052 0.000 1.096 651 I CA 1.542 62.845 61.300 0.005 0.000 1.358 651 I CB -0.303 37.709 38.000 0.020 0.000 1.047 651 I HN 0.441 nan 8.210 nan 0.000 0.422 652 N N 0.292 119.024 118.700 0.053 0.000 2.446 652 N HA -0.075 4.666 4.740 0.001 0.000 0.179 652 N C 0.593 176.081 175.510 -0.037 0.000 1.054 652 N CA 0.346 53.446 53.050 0.082 0.000 0.905 652 N CB -0.374 38.162 38.487 0.082 0.000 0.973 652 N HN 0.375 nan 8.380 nan 0.000 0.448 653 N N 1.256 119.908 118.700 -0.079 0.000 3.331 653 N HA 0.131 4.872 4.740 0.001 0.000 0.303 653 N C -1.288 174.095 175.510 -0.211 0.000 1.326 653 N CA 0.095 53.065 53.050 -0.133 0.000 1.207 653 N CB -0.177 38.257 38.487 -0.088 0.000 1.477 653 N HN -0.020 nan 8.380 nan 0.000 0.541 654 I N -0.011 120.326 120.570 -0.389 0.000 2.686 654 I HA 0.189 4.360 4.170 0.001 0.000 0.295 654 I C -0.494 175.189 176.117 -0.723 0.000 1.114 654 I CA -0.668 60.353 61.300 -0.465 0.000 1.038 654 I CB 2.120 39.885 38.000 -0.392 0.000 1.238 654 I HN 0.117 nan 8.210 nan 0.000 0.420 655 D N 6.041 126.184 120.400 -0.428 0.000 2.558 655 D HA 0.125 4.766 4.640 0.001 0.000 0.221 655 D C -0.503 175.629 176.300 -0.280 0.000 1.143 655 D CA -0.245 53.554 54.000 -0.335 0.000 1.010 655 D CB -0.116 40.589 40.800 -0.159 0.000 1.068 655 D HN 0.137 nan 8.370 nan 0.000 0.511 656 Y N 1.191 121.367 120.300 -0.206 0.000 2.865 656 Y HA -0.148 4.404 4.550 0.003 0.000 0.338 656 Y C 1.141 176.803 175.900 -0.396 0.000 1.269 656 Y CA 0.221 58.032 58.100 -0.481 0.000 1.585 656 Y CB -0.583 37.425 38.460 -0.753 0.000 1.224 656 Y HN 0.362 nan 8.280 nan 0.000 0.554 657 Y N -1.010 119.387 120.300 0.161 0.000 4.907 657 Y HA -0.349 4.201 4.550 -0.001 0.000 0.246 657 Y C 0.989 176.924 175.900 0.058 0.000 0.968 657 Y CA 0.624 58.783 58.100 0.098 0.000 1.961 657 Y CB -1.200 37.319 38.460 0.097 0.000 1.487 657 Y HN 0.575 nan 8.280 nan 0.000 0.575 658 K N 2.941 123.422 120.400 0.135 0.000 2.258 658 K HA 0.171 4.491 4.320 0.001 0.000 0.284 658 K C 1.133 177.762 176.600 0.049 0.000 1.051 658 K CA -0.020 56.312 56.287 0.075 0.000 0.923 658 K CB 0.733 33.248 32.500 0.025 0.000 1.046 658 K HN 0.273 nan 8.250 nan 0.000 0.474 659 K N 1.640 122.064 120.400 0.040 0.000 2.207 659 K HA -0.203 4.118 4.320 0.001 0.000 0.208 659 K C 0.773 177.368 176.600 -0.008 0.000 1.046 659 K CA 2.216 58.513 56.287 0.017 0.000 0.929 659 K CB -0.488 32.018 32.500 0.009 0.000 0.720 659 K HN 0.573 nan 8.250 nan 0.000 0.463 660 T N 0.036 114.582 114.554 -0.013 0.000 3.129 660 T HA 0.012 4.362 4.350 0.001 0.000 0.251 660 T C 0.518 175.196 174.700 -0.038 0.000 1.117 660 T CA 0.183 62.265 62.100 -0.030 0.000 1.034 660 T CB -0.113 68.737 68.868 -0.031 0.000 0.968 660 T HN 0.199 nan 8.240 nan 0.000 0.526 661 T N 4.066 118.602 114.554 -0.029 0.000 2.916 661 T HA 0.122 4.473 4.350 0.001 0.000 0.303 661 T C 0.614 175.297 174.700 -0.027 0.000 1.025 661 T CA -0.361 61.718 62.100 -0.034 0.000 1.142 661 T CB 0.092 68.948 68.868 -0.020 0.000 0.947 661 T HN 0.376 nan 8.240 nan 0.000 0.544 662 N N 1.240 119.919 118.700 -0.035 0.000 2.735 662 N HA -0.145 4.596 4.740 0.001 0.000 0.248 662 N C 0.876 176.357 175.510 -0.048 0.000 1.083 662 N CA 0.892 53.928 53.050 -0.023 0.000 0.703 662 N CB -1.290 37.227 38.487 0.051 0.000 1.005 662 N HN 0.902 nan 8.380 nan 0.000 0.550 663 G N -0.761 108.002 108.800 -0.061 0.000 3.189 663 G HA2 0.036 3.997 3.960 0.001 0.000 0.225 663 G HA3 0.036 3.997 3.960 0.001 0.000 0.225 663 G C 1.153 176.016 174.900 -0.061 0.000 1.159 663 G CA -0.184 44.872 45.100 -0.073 0.000 0.763 663 G HN 0.283 nan 8.290 nan 0.000 0.549 664 R N -0.151 120.318 120.500 -0.052 0.000 2.596 664 R HA 0.294 4.635 4.340 0.001 0.000 0.369 664 R C -0.357 175.926 176.300 -0.028 0.000 1.042 664 R CA -0.229 55.845 56.100 -0.043 0.000 1.120 664 R CB 0.530 30.799 30.300 -0.051 0.000 1.353 664 R HN 0.213 nan 8.270 nan 0.000 0.564 665 L N 2.298 123.513 121.223 -0.012 0.000 2.289 665 L HA 0.412 4.753 4.340 0.001 0.000 0.285 665 L C -2.173 174.749 176.870 0.086 0.000 1.049 665 L CA -2.235 52.627 54.840 0.037 0.000 0.804 665 L CB 0.904 43.005 42.059 0.070 0.000 1.195 665 L HN -0.338 nan 8.230 nan 0.000 0.428 666 P HA -0.022 nan 4.420 nan 0.000 0.260 666 P C 1.125 178.625 177.300 0.333 0.000 1.207 666 P CA -0.035 63.209 63.100 0.240 0.000 0.780 666 P CB 0.661 32.526 31.700 0.276 0.000 0.789 667 V N 4.858 124.895 119.914 0.205 0.000 2.252 667 V HA -0.353 3.768 4.120 0.001 0.000 0.255 667 V C 2.146 178.417 176.094 0.295 0.000 1.071 667 V CA 1.920 64.329 62.300 0.181 0.000 1.050 667 V CB -0.819 31.034 31.823 0.050 0.000 0.654 667 V HN 0.629 nan 8.190 nan 0.000 0.448 668 K N -1.560 118.989 120.400 0.248 0.000 2.281 668 K HA -0.192 4.129 4.320 0.001 0.000 0.203 668 K C 1.758 178.378 176.600 0.035 0.000 1.046 668 K CA 1.594 57.918 56.287 0.063 0.000 0.938 668 K CB -0.172 32.182 32.500 -0.243 0.000 0.737 668 K HN 0.622 nan 8.250 nan 0.000 0.458 669 W N 0.338 121.814 121.300 0.294 0.000 3.127 669 W HA 0.229 4.889 4.660 0.000 0.000 0.344 669 W C 0.666 177.426 176.519 0.402 0.000 1.151 669 W CA -0.623 56.929 57.345 0.345 0.000 1.765 669 W CB 0.192 29.804 29.460 0.254 0.000 1.085 669 W HN 0.028 nan 8.180 nan 0.000 0.596 670 M N 1.466 121.354 119.600 0.479 0.000 2.235 670 M HA 0.478 4.959 4.480 0.001 0.000 0.351 670 M C 0.400 176.647 176.300 -0.088 0.000 1.178 670 M CA 0.143 55.624 55.300 0.302 0.000 1.143 670 M CB 1.081 33.847 32.600 0.277 0.000 1.530 670 M HN -0.142 nan 8.290 nan 0.000 0.461 671 A N 6.409 129.062 122.820 -0.279 0.000 2.425 671 A HA 0.379 4.700 4.320 0.001 0.000 0.249 671 A C -2.188 175.056 177.584 -0.566 0.000 1.084 671 A CA -1.368 50.129 52.037 -0.900 0.000 0.781 671 A CB -0.361 18.386 19.000 -0.422 0.000 1.019 671 A HN 0.763 nan 8.150 nan 0.000 0.490 672 P HA -0.213 nan 4.420 nan 0.000 0.214 672 P C 0.897 178.246 177.300 0.083 0.000 1.163 672 P CA 1.952 64.866 63.100 -0.309 0.000 0.889 672 P CB 0.043 31.564 31.700 -0.298 0.000 0.790 673 E N 0.353 120.562 120.200 0.015 0.000 2.147 673 E HA -0.212 4.139 4.350 0.001 0.000 0.199 673 E C 2.027 178.680 176.600 0.088 0.000 1.005 673 E CA 1.577 58.035 56.400 0.097 0.000 0.810 673 E CB -1.561 28.163 29.700 0.040 0.000 0.736 673 E HN 0.189 nan 8.360 nan 0.000 0.460 674 A N -0.039 122.800 122.820 0.031 0.000 2.084 674 A HA -0.133 4.188 4.320 0.001 0.000 0.221 674 A C 1.976 179.593 177.584 0.055 0.000 1.161 674 A CA 1.336 53.428 52.037 0.091 0.000 0.653 674 A CB -0.258 18.841 19.000 0.165 0.000 0.802 674 A HN 0.246 nan 8.150 nan 0.000 0.457 675 L N -3.470 117.752 121.223 -0.002 0.000 2.541 675 L HA 0.390 4.731 4.340 0.001 0.000 0.187 675 L C 1.543 178.358 176.870 -0.091 0.000 1.098 675 L CA 0.880 55.622 54.840 -0.164 0.000 0.846 675 L CB -0.424 41.334 42.059 -0.503 0.000 1.151 675 L HN 0.262 nan 8.230 nan 0.000 0.492 676 F N 0.405 120.422 119.950 0.112 0.000 2.583 676 F HA -0.095 4.433 4.527 0.001 0.000 0.297 676 F C 1.227 177.068 175.800 0.069 0.000 1.131 676 F CA 0.939 58.987 58.000 0.081 0.000 1.467 676 F CB -0.273 38.773 39.000 0.077 0.000 1.097 676 F HN 0.227 nan 8.300 nan 0.000 0.586 677 D N -1.521 119.022 120.400 0.239 0.000 2.480 677 D HA 0.041 4.682 4.640 0.001 0.000 0.276 677 D C 0.058 176.528 176.300 0.284 0.000 1.294 677 D CA 0.013 54.158 54.000 0.241 0.000 0.829 677 D CB 0.521 41.462 40.800 0.235 0.000 1.242 677 D HN -0.119 nan 8.370 nan 0.000 0.513 678 R N 0.685 121.296 120.500 0.184 0.000 3.264 678 R HA -0.132 4.209 4.340 0.001 0.000 0.251 678 R C -0.106 176.279 176.300 0.142 0.000 0.971 678 R CA 0.479 56.667 56.100 0.146 0.000 0.658 678 R CB -2.831 27.561 30.300 0.152 0.000 1.095 678 R HN 0.313 nan 8.270 nan 0.000 0.443 679 V N -3.594 116.409 119.914 0.148 0.000 3.130 679 V HA 0.859 4.980 4.120 0.001 0.000 0.310 679 V C -0.895 175.298 176.094 0.166 0.000 1.158 679 V CA -1.215 61.170 62.300 0.141 0.000 1.029 679 V CB 3.241 35.149 31.823 0.142 0.000 1.057 679 V HN 0.173 nan 8.190 nan 0.000 0.436 680 Y N 1.192 121.524 120.300 0.053 0.000 2.358 680 Y HA 0.694 5.247 4.550 0.005 0.000 0.324 680 Y C -0.070 175.845 175.900 0.025 0.000 1.123 680 Y CA 0.463 58.585 58.100 0.038 0.000 1.067 680 Y CB 2.057 40.523 38.460 0.010 0.000 1.230 680 Y HN 1.249 nan 8.280 nan 0.000 0.429 681 T N -0.320 114.135 114.554 -0.165 0.000 2.831 681 T HA 0.300 4.651 4.350 0.001 0.000 0.287 681 T C 0.572 175.227 174.700 -0.075 0.000 1.070 681 T CA -0.630 61.430 62.100 -0.066 0.000 1.010 681 T CB 1.280 70.141 68.868 -0.011 0.000 1.264 681 T HN 0.700 nan 8.240 nan 0.000 0.532 682 H N 0.156 119.309 119.070 0.137 0.000 2.421 682 H HA -0.032 4.524 4.556 0.000 0.000 0.298 682 H C 2.020 177.439 175.328 0.152 0.000 1.087 682 H CA 1.489 57.667 56.048 0.217 0.000 1.330 682 H CB 0.064 29.956 29.762 0.216 0.000 1.388 682 H HN 0.487 nan 8.280 nan 0.000 0.526 683 Q N 0.298 120.187 119.800 0.149 0.000 2.364 683 Q HA -0.025 4.316 4.340 0.001 0.000 0.207 683 Q C 2.189 178.224 176.000 0.058 0.000 0.970 683 Q CA 0.411 56.252 55.803 0.063 0.000 0.888 683 Q CB -0.045 28.721 28.738 0.046 0.000 0.951 683 Q HN 0.321 nan 8.270 nan 0.000 0.469 684 S N 0.825 116.478 115.700 -0.078 0.000 2.425 684 S HA -0.060 4.411 4.470 0.001 0.000 0.225 684 S C 1.224 175.874 174.600 0.083 0.000 1.024 684 S CA 0.589 58.645 58.200 -0.239 0.000 0.951 684 S CB 0.092 62.620 63.200 -1.120 0.000 0.796 684 S HN 0.288 nan 8.310 nan 0.000 0.498 685 D N 1.291 121.846 120.400 0.258 0.000 2.183 685 D HA -0.058 4.583 4.640 0.001 0.000 0.203 685 D C 2.178 178.833 176.300 0.592 0.000 0.969 685 D CA 0.924 55.261 54.000 0.561 0.000 0.842 685 D CB -0.310 40.903 40.800 0.688 0.000 0.957 685 D HN 0.353 nan 8.370 nan 0.000 0.484 686 V N -0.689 119.398 119.914 0.288 0.000 2.427 686 V HA -0.130 3.990 4.120 0.001 0.000 0.248 686 V C 2.136 178.415 176.094 0.307 0.000 1.051 686 V CA 1.197 63.495 62.300 -0.003 0.000 1.048 686 V CB -0.835 30.705 31.823 -0.472 0.000 0.666 686 V HN 0.295 nan 8.190 nan 0.000 0.456 687 W N 1.629 123.046 121.300 0.194 0.000 2.315 687 W HA -0.236 4.422 4.660 -0.004 0.000 0.323 687 W C 2.507 179.291 176.519 0.442 0.000 1.233 687 W CA 2.941 60.481 57.345 0.326 0.000 1.267 687 W CB -1.027 28.583 29.460 0.249 0.000 1.160 687 W HN 0.419 nan 8.180 nan 0.000 0.474 688 S N 0.841 117.027 115.700 0.810 0.000 2.372 688 S HA -0.287 4.184 4.470 0.001 0.000 0.227 688 S C 1.614 176.555 174.600 0.567 0.000 1.044 688 S CA 1.936 60.566 58.200 0.716 0.000 1.050 688 S CB -1.199 62.374 63.200 0.622 0.000 0.901 688 S HN 0.362 nan 8.310 nan 0.000 0.447 689 F N 2.290 122.474 119.950 0.391 0.000 2.154 689 F HA -0.125 4.405 4.527 0.005 0.000 0.301 689 F C 2.247 178.184 175.800 0.228 0.000 1.087 689 F CA 1.389 59.575 58.000 0.311 0.000 1.274 689 F CB -0.907 38.308 39.000 0.357 0.000 1.009 689 F HN 0.232 nan 8.300 nan 0.000 0.485 690 G N -0.205 108.767 108.800 0.286 0.000 2.446 690 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 690 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 690 G C 1.713 176.790 174.900 0.296 0.000 1.168 690 G CA 1.236 46.340 45.100 0.008 0.000 0.771 690 G HN 0.340 nan 8.290 nan 0.000 0.551 691 V N 0.925 121.156 119.914 0.529 0.000 2.407 691 V HA -0.145 3.976 4.120 0.001 0.000 0.248 691 V C 2.670 178.996 176.094 0.386 0.000 1.055 691 V CA 1.588 64.129 62.300 0.402 0.000 1.049 691 V CB -0.507 31.407 31.823 0.151 0.000 0.662 691 V HN 0.374 nan 8.190 nan 0.000 0.455 692 L N -0.337 121.064 121.223 0.296 0.000 2.012 692 L HA -0.183 4.158 4.340 0.001 0.000 0.210 692 L C 2.314 179.219 176.870 0.059 0.000 1.073 692 L CA 2.079 57.011 54.840 0.154 0.000 0.748 692 L CB -0.561 41.447 42.059 -0.085 0.000 0.891 692 L HN 0.207 nan 8.230 nan 0.000 0.431 693 M N -2.082 117.481 119.600 -0.061 0.000 2.106 693 M HA -0.288 4.193 4.480 0.001 0.000 0.259 693 M C 2.179 178.645 176.300 0.276 0.000 1.068 693 M CA 2.456 57.782 55.300 0.044 0.000 1.100 693 M CB -0.634 31.966 32.600 -0.001 0.000 1.351 693 M HN 0.548 nan 8.290 nan 0.000 0.404 694 W N 1.500 122.886 121.300 0.144 0.000 2.338 694 W HA -0.215 4.445 4.660 -0.000 0.000 0.304 694 W C 2.081 178.690 176.519 0.149 0.000 1.212 694 W CA 1.933 59.392 57.345 0.190 0.000 1.264 694 W CB -0.130 29.466 29.460 0.227 0.000 1.142 694 W HN 0.224 nan 8.180 nan 0.000 0.512 695 E N 0.049 120.494 120.200 0.408 0.000 2.031 695 E HA -0.273 4.078 4.350 0.001 0.000 0.193 695 E C 2.115 178.726 176.600 0.018 0.000 0.994 695 E CA 1.980 58.526 56.400 0.243 0.000 0.800 695 E CB -0.733 29.158 29.700 0.317 0.000 0.752 695 E HN 0.358 nan 8.360 nan 0.000 0.447 696 I N 0.408 120.967 120.570 -0.018 0.000 2.151 696 I HA -0.276 3.895 4.170 0.001 0.000 0.243 696 I C 1.941 177.863 176.117 -0.325 0.000 1.080 696 I CA 1.392 62.575 61.300 -0.195 0.000 1.339 696 I CB -0.307 37.514 38.000 -0.298 0.000 1.039 696 I HN 0.019 nan 8.210 nan 0.000 0.409 697 F N 0.553 120.419 119.950 -0.140 0.000 2.811 697 F HA -0.030 4.498 4.527 0.002 0.000 0.301 697 F C 2.129 177.776 175.800 -0.254 0.000 1.151 697 F CA 0.862 58.764 58.000 -0.164 0.000 1.412 697 F CB -0.364 38.553 39.000 -0.138 0.000 1.113 697 F HN 0.126 nan 8.300 nan 0.000 0.579 698 T N -3.766 110.654 114.554 -0.224 0.000 3.044 698 T HA 0.230 4.580 4.350 0.001 0.000 0.260 698 T C 0.756 175.358 174.700 -0.163 0.000 1.019 698 T CA -0.120 61.786 62.100 -0.322 0.000 0.921 698 T CB -0.382 68.059 68.868 -0.711 0.000 1.053 698 T HN 0.145 nan 8.240 nan 0.000 0.533 699 L N 0.894 122.046 121.223 -0.118 0.000 3.634 699 L HA -0.198 4.143 4.340 0.001 0.000 0.423 699 L C 1.156 178.014 176.870 -0.019 0.000 1.253 699 L CA 0.563 55.365 54.840 -0.062 0.000 0.885 699 L CB -2.229 39.804 42.059 -0.043 0.000 1.789 699 L HN 0.771 nan 8.230 nan 0.000 0.904 700 G N -1.582 107.217 108.800 -0.002 0.000 2.138 700 G HA2 -0.055 3.906 3.960 0.001 0.000 0.193 700 G HA3 -0.055 3.906 3.960 0.001 0.000 0.193 700 G C 0.529 175.491 174.900 0.102 0.000 0.998 700 G CA -0.058 45.080 45.100 0.063 0.000 0.668 700 G HN 1.018 nan 8.290 nan 0.000 0.516 701 G N 0.001 108.840 108.800 0.064 0.000 2.664 701 G HA2 0.473 4.434 3.960 0.001 0.000 0.242 701 G HA3 0.473 4.434 3.960 0.001 0.000 0.242 701 G C 0.336 175.468 174.900 0.386 0.000 1.225 701 G CA 0.711 45.903 45.100 0.154 0.000 0.849 701 G HN 0.964 nan 8.290 nan 0.000 0.581 702 S N 2.809 118.742 115.700 0.387 0.000 2.422 702 S HA 0.404 4.875 4.470 0.001 0.000 0.308 702 S C -2.087 172.609 174.600 0.160 0.000 1.097 702 S CA -0.870 57.502 58.200 0.288 0.000 1.099 702 S CB 1.683 65.000 63.200 0.195 0.000 0.976 702 S HN 0.584 nan 8.310 nan 0.000 0.471 703 P HA -0.046 nan 4.420 nan 0.000 0.266 703 P C -0.698 176.281 177.300 -0.535 0.000 1.193 703 P CA 0.144 62.785 63.100 -0.764 0.000 0.770 703 P CB -0.097 31.024 31.700 -0.963 0.000 0.836 704 Y N -0.777 119.171 120.300 -0.587 0.000 3.037 704 Y HA -0.171 4.380 4.550 0.000 0.000 0.204 704 Y C -1.313 174.499 175.900 -0.146 0.000 1.275 704 Y CA -0.053 57.864 58.100 -0.304 0.000 1.066 704 Y CB -2.731 35.578 38.460 -0.252 0.000 1.305 704 Y HN 0.430 nan 8.280 nan 0.000 0.499 705 P HA 0.112 nan 4.420 nan 0.000 0.262 705 P C 1.225 178.563 177.300 0.063 0.000 1.182 705 P CA 1.814 64.953 63.100 0.064 0.000 0.761 705 P CB 1.172 32.943 31.700 0.118 0.000 0.795 706 G N 3.048 111.880 108.800 0.054 0.000 2.205 706 G HA2 -0.249 3.712 3.960 0.001 0.000 0.261 706 G HA3 -0.249 3.712 3.960 0.001 0.000 0.261 706 G C 0.111 175.021 174.900 0.017 0.000 0.980 706 G CA -0.065 45.057 45.100 0.036 0.000 0.632 706 G HN 0.556 nan 8.290 nan 0.000 0.533 707 I N 3.260 123.841 120.570 0.018 0.000 2.328 707 I HA 0.304 4.475 4.170 0.001 0.000 0.287 707 I C -1.790 174.322 176.117 -0.010 0.000 1.012 707 I CA -2.313 58.977 61.300 -0.017 0.000 1.195 707 I CB 1.703 39.673 38.000 -0.050 0.000 1.350 707 I HN -0.081 nan 8.210 nan 0.000 0.464 708 P HA -0.027 nan 4.420 nan 0.000 0.271 708 P C 1.100 178.392 177.300 -0.014 0.000 1.216 708 P CA -0.153 62.945 63.100 -0.003 0.000 0.776 708 P CB 1.514 33.211 31.700 -0.005 0.000 0.881 709 V N 1.219 121.133 119.914 0.001 0.000 2.546 709 V HA -0.276 3.845 4.120 0.001 0.000 0.254 709 V C 1.838 177.923 176.094 -0.015 0.000 1.076 709 V CA 1.939 64.238 62.300 -0.002 0.000 1.087 709 V CB -1.495 30.338 31.823 0.017 0.000 0.674 709 V HN 0.387 nan 8.190 nan 0.000 0.470 710 E N 1.682 121.871 120.200 -0.018 0.000 2.153 710 E HA -0.165 4.186 4.350 0.001 0.000 0.194 710 E C 1.895 178.486 176.600 -0.015 0.000 0.988 710 E CA 1.628 58.013 56.400 -0.024 0.000 0.811 710 E CB -0.177 29.512 29.700 -0.019 0.000 0.746 710 E HN 1.010 nan 8.360 nan 0.000 0.466 711 E N -0.126 120.062 120.200 -0.019 0.000 2.651 711 E HA 0.074 4.425 4.350 0.001 0.000 0.208 711 E C 1.118 177.694 176.600 -0.040 0.000 0.997 711 E CA -0.161 56.226 56.400 -0.021 0.000 1.020 711 E CB 0.250 29.930 29.700 -0.034 0.000 1.052 711 E HN 0.100 nan 8.360 nan 0.000 0.465 712 L N 0.290 121.496 121.223 -0.029 0.000 2.013 712 L HA 0.116 4.457 4.340 0.001 0.000 0.204 712 L C 1.745 178.597 176.870 -0.030 0.000 1.081 712 L CA 1.622 56.403 54.840 -0.099 0.000 0.751 712 L CB -0.721 41.259 42.059 -0.132 0.000 0.901 712 L HN 0.076 nan 8.230 nan 0.000 0.440 713 F N 0.888 120.757 119.950 -0.134 0.000 2.214 713 F HA -0.283 4.245 4.527 0.003 0.000 0.302 713 F C 2.587 178.444 175.800 0.094 0.000 1.063 713 F CA 2.025 60.002 58.000 -0.038 0.000 1.319 713 F CB -0.585 38.343 39.000 -0.120 0.000 1.046 713 F HN 0.258 nan 8.300 nan 0.000 0.505 714 K N 0.265 120.767 120.400 0.170 0.000 2.116 714 K HA -0.098 4.223 4.320 0.001 0.000 0.203 714 K C 2.043 178.660 176.600 0.028 0.000 1.052 714 K CA 0.895 57.248 56.287 0.110 0.000 0.952 714 K CB -0.133 32.406 32.500 0.065 0.000 0.729 714 K HN 0.262 nan 8.250 nan 0.000 0.446 715 L N 0.750 121.960 121.223 -0.022 0.000 2.027 715 L HA -0.187 4.154 4.340 0.001 0.000 0.206 715 L C 2.323 179.195 176.870 0.003 0.000 1.074 715 L CA 0.467 55.282 54.840 -0.043 0.000 0.745 715 L CB -0.474 41.490 42.059 -0.158 0.000 0.898 715 L HN 0.187 nan 8.230 nan 0.000 0.433 716 L N 0.518 121.700 121.223 -0.068 0.000 1.990 716 L HA -0.280 4.061 4.340 0.001 0.000 0.213 716 L C 2.622 179.464 176.870 -0.046 0.000 1.072 716 L CA 1.900 56.680 54.840 -0.100 0.000 0.755 716 L CB -0.926 40.921 42.059 -0.353 0.000 0.889 716 L HN 0.234 nan 8.230 nan 0.000 0.432 717 K N -0.196 120.178 120.400 -0.044 0.000 2.152 717 K HA -0.192 4.129 4.320 0.001 0.000 0.206 717 K C 1.589 178.154 176.600 -0.059 0.000 1.048 717 K CA 1.643 57.879 56.287 -0.085 0.000 0.933 717 K CB -0.057 32.370 32.500 -0.121 0.000 0.721 717 K HN 0.445 nan 8.250 nan 0.000 0.447 718 E N -1.137 119.050 120.200 -0.021 0.000 2.502 718 E HA 0.042 4.393 4.350 0.001 0.000 0.194 718 E C 0.664 177.272 176.600 0.014 0.000 1.062 718 E CA 0.400 56.795 56.400 -0.008 0.000 0.867 718 E CB 0.407 30.107 29.700 -0.000 0.000 0.888 718 E HN 0.621 nan 8.360 nan 0.000 0.510 719 G N 1.875 110.689 108.800 0.024 0.000 2.179 719 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 719 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 719 G C 0.050 174.989 174.900 0.064 0.000 0.990 719 G CA 0.058 45.181 45.100 0.037 0.000 0.646 719 G HN 0.474 nan 8.290 nan 0.000 0.517 720 H N 1.473 120.535 119.070 -0.013 0.000 2.897 720 H HA 0.667 5.224 4.556 0.002 0.000 0.347 720 H C 0.548 175.880 175.328 0.006 0.000 1.068 720 H CA 0.514 56.558 56.048 -0.007 0.000 1.426 720 H CB 0.449 30.186 29.762 -0.043 0.000 1.410 720 H HN 0.249 nan 8.280 nan 0.000 0.597 721 R N 4.367 124.472 120.500 -0.658 0.000 2.604 721 R HA 0.186 4.527 4.340 0.001 0.000 0.270 721 R C -0.440 175.577 176.300 -0.472 0.000 1.052 721 R CA -0.871 54.959 56.100 -0.449 0.000 0.902 721 R CB 1.431 31.687 30.300 -0.074 0.000 1.233 721 R HN 0.759 nan 8.270 nan 0.000 0.455 722 M N 1.320 120.631 119.600 -0.482 0.000 2.245 722 M HA 0.026 4.507 4.480 0.001 0.000 0.312 722 M C 0.171 176.601 176.300 0.217 0.000 1.070 722 M CA 0.714 55.848 55.300 -0.277 0.000 1.162 722 M CB 0.248 32.382 32.600 -0.777 0.000 1.448 722 M HN 0.265 nan 8.290 nan 0.000 0.446 723 D N 1.190 121.732 120.400 0.237 0.000 2.348 723 D HA 0.163 4.804 4.640 0.001 0.000 0.249 723 D C -0.304 175.971 176.300 -0.042 0.000 1.110 723 D CA -0.333 53.752 54.000 0.141 0.000 0.967 723 D CB 0.684 41.524 40.800 0.067 0.000 1.139 723 D HN 0.344 nan 8.370 nan 0.000 0.466 724 K N 1.404 121.302 120.400 -0.837 0.000 2.436 724 K HA 0.109 4.430 4.320 0.001 0.000 0.282 724 K C -2.344 174.047 176.600 -0.347 0.000 1.044 724 K CA -0.929 54.689 56.287 -1.115 0.000 1.028 724 K CB 0.156 31.977 32.500 -1.132 0.000 0.919 724 K HN 0.054 nan 8.250 nan 0.000 0.474 725 P HA 0.036 nan 4.420 nan 0.000 0.271 725 P C -1.126 176.082 177.300 -0.152 0.000 1.216 725 P CA -0.262 62.708 63.100 -0.218 0.000 0.776 725 P CB 1.217 32.690 31.700 -0.378 0.000 0.881 726 A N 2.430 125.183 122.820 -0.111 0.000 2.466 726 A HA 0.385 4.706 4.320 0.001 0.000 0.238 726 A C 1.244 178.811 177.584 -0.030 0.000 1.074 726 A CA 0.593 52.588 52.037 -0.069 0.000 0.774 726 A CB -1.550 17.420 19.000 -0.050 0.000 1.015 726 A HN 0.938 nan 8.150 nan 0.000 0.498 727 N N -1.675 117.025 118.700 -0.001 0.000 2.780 727 N HA -0.014 4.727 4.740 0.001 0.000 0.248 727 N C 0.118 175.734 175.510 0.176 0.000 1.102 727 N CA 1.193 54.291 53.050 0.080 0.000 0.697 727 N CB -2.048 36.497 38.487 0.098 0.000 1.028 727 N HN 2.230 nan 8.380 nan 0.000 0.554 728 C N 0.892 120.219 119.300 0.044 0.000 2.811 728 C HA 0.691 5.152 4.460 0.001 0.000 0.352 728 C C 0.613 175.552 174.990 -0.085 0.000 1.098 728 C CA 0.328 59.311 59.018 -0.058 0.000 1.295 728 C CB 0.910 28.513 27.740 -0.227 0.000 1.758 728 C HN 0.778 nan 8.230 nan 0.000 0.488 729 T N 5.554 120.082 114.554 -0.044 0.000 2.940 729 T HA 0.046 4.397 4.350 0.001 0.000 0.309 729 T C 1.459 176.138 174.700 -0.034 0.000 1.056 729 T CA 0.374 62.449 62.100 -0.042 0.000 1.137 729 T CB 0.491 69.392 68.868 0.055 0.000 0.976 729 T HN 0.807 nan 8.240 nan 0.000 0.547 730 N N 2.328 121.019 118.700 -0.015 0.000 2.061 730 N HA -0.137 4.604 4.740 0.001 0.000 0.193 730 N C 1.884 177.418 175.510 0.041 0.000 1.030 730 N CA 1.210 54.283 53.050 0.038 0.000 0.856 730 N CB -0.232 38.269 38.487 0.022 0.000 1.023 730 N HN 0.759 nan 8.380 nan 0.000 0.424 731 E N 0.839 121.041 120.200 0.004 0.000 2.049 731 E HA -0.171 4.180 4.350 0.001 0.000 0.198 731 E C 2.078 178.654 176.600 -0.041 0.000 1.007 731 E CA 1.053 57.446 56.400 -0.012 0.000 0.809 731 E CB -0.113 29.588 29.700 0.001 0.000 0.749 731 E HN 0.270 nan 8.360 nan 0.000 0.450 732 L N -0.123 121.064 121.223 -0.059 0.000 2.046 732 L HA -0.204 4.137 4.340 0.001 0.000 0.208 732 L C 2.630 179.411 176.870 -0.148 0.000 1.077 732 L CA 1.338 56.094 54.840 -0.141 0.000 0.747 732 L CB -0.601 41.265 42.059 -0.321 0.000 0.896 732 L HN 0.316 nan 8.230 nan 0.000 0.432 733 Y N 0.454 120.622 120.300 -0.220 0.000 2.274 733 Y HA -0.229 4.324 4.550 0.006 0.000 0.290 733 Y C 2.489 178.280 175.900 -0.181 0.000 1.145 733 Y CA 1.368 59.355 58.100 -0.189 0.000 1.203 733 Y CB -0.242 38.150 38.460 -0.114 0.000 0.984 733 Y HN 0.073 nan 8.280 nan 0.000 0.533 734 M N -0.906 118.561 119.600 -0.223 0.000 2.374 734 M HA -0.219 4.262 4.480 0.001 0.000 0.264 734 M C 2.331 178.456 176.300 -0.293 0.000 1.067 734 M CA 1.583 56.722 55.300 -0.268 0.000 1.103 734 M CB -0.198 32.334 32.600 -0.113 0.000 1.402 734 M HN 0.424 nan 8.290 nan 0.000 0.444 735 M N -0.187 119.255 119.600 -0.263 0.000 2.193 735 M HA -0.144 4.337 4.480 0.001 0.000 0.265 735 M C 2.110 178.166 176.300 -0.407 0.000 1.071 735 M CA 1.435 56.586 55.300 -0.249 0.000 1.140 735 M CB 0.063 32.578 32.600 -0.141 0.000 1.369 735 M HN 0.232 nan 8.290 nan 0.000 0.423 736 M N -0.222 119.049 119.600 -0.548 0.000 2.080 736 M HA -0.232 4.249 4.480 0.001 0.000 0.260 736 M C 2.054 177.501 176.300 -1.422 0.000 1.068 736 M CA 1.622 56.324 55.300 -0.996 0.000 1.109 736 M CB -0.471 31.577 32.600 -0.919 0.000 1.342 736 M HN 0.183 nan 8.290 nan 0.000 0.405 737 R N 0.376 120.280 120.500 -0.994 0.000 2.127 737 R HA -0.129 4.212 4.340 0.001 0.000 0.238 737 R C 1.517 177.674 176.300 -0.238 0.000 1.134 737 R CA 1.284 57.047 56.100 -0.563 0.000 0.975 737 R CB -1.038 28.981 30.300 -0.469 0.000 0.865 737 R HN 0.472 nan 8.270 nan 0.000 0.447 738 D N 0.230 120.455 120.400 -0.292 0.000 2.144 738 D HA -0.084 4.557 4.640 0.001 0.000 0.200 738 D C 1.816 177.934 176.300 -0.303 0.000 0.978 738 D CA 0.812 54.637 54.000 -0.291 0.000 0.833 738 D CB -0.257 40.322 40.800 -0.369 0.000 0.961 738 D HN 0.159 nan 8.370 nan 0.000 0.470 739 C N 0.303 119.369 119.300 -0.390 0.000 2.437 739 C HA -0.100 4.361 4.460 0.001 0.000 0.283 739 C C 1.529 176.437 174.990 -0.136 0.000 1.424 739 C CA -0.139 58.707 59.018 -0.287 0.000 1.782 739 C CB -0.983 26.551 27.740 -0.343 0.000 1.833 739 C HN 0.435 nan 8.230 nan 0.000 0.532 740 W N -0.194 120.926 121.300 -0.301 0.000 3.223 740 W HA 0.302 4.963 4.660 0.002 0.000 0.389 740 W C 0.595 177.126 176.519 0.020 0.000 1.118 740 W CA -0.918 56.074 57.345 -0.588 0.000 1.902 740 W CB -1.599 27.357 29.460 -0.840 0.000 1.094 740 W HN 0.377 nan 8.180 nan 0.000 0.666 741 H N 0.419 119.588 119.070 0.165 0.000 2.928 741 H HA 0.189 4.744 4.556 -0.001 0.000 0.338 741 H C 1.533 177.034 175.328 0.289 0.000 1.047 741 H CA 0.862 57.008 56.048 0.165 0.000 1.435 741 H CB 1.068 30.879 29.762 0.081 0.000 1.428 741 H HN 0.072 nan 8.280 nan 0.000 0.590 742 A N 3.988 126.967 122.820 0.265 0.000 1.883 742 A HA -0.087 4.234 4.320 0.001 0.000 0.217 742 A C 0.793 178.480 177.584 0.171 0.000 1.186 742 A CA 1.064 53.229 52.037 0.214 0.000 0.624 742 A CB -0.314 18.737 19.000 0.085 0.000 0.822 742 A HN 0.433 nan 8.150 nan 0.000 0.444 743 V N 1.347 121.350 119.914 0.147 0.000 2.470 743 V HA 0.087 4.208 4.120 0.001 0.000 0.276 743 V C -1.420 174.762 176.094 0.146 0.000 1.040 743 V CA -0.659 61.711 62.300 0.117 0.000 1.008 743 V CB 0.933 32.812 31.823 0.092 0.000 0.990 743 V HN 0.266 nan 8.190 nan 0.000 0.477 744 P HA -0.152 nan 4.420 nan 0.000 0.215 744 P C 1.807 179.149 177.300 0.070 0.000 1.157 744 P CA 1.726 64.885 63.100 0.098 0.000 0.868 744 P CB 0.095 31.832 31.700 0.063 0.000 0.788 745 S N -1.046 114.689 115.700 0.057 0.000 2.447 745 S HA -0.166 4.305 4.470 0.001 0.000 0.233 745 S C 1.831 176.447 174.600 0.026 0.000 1.006 745 S CA 0.878 59.100 58.200 0.036 0.000 0.957 745 S CB -1.083 62.138 63.200 0.034 0.000 0.773 745 S HN 0.265 nan 8.310 nan 0.000 0.507 746 Q N 0.470 120.306 119.800 0.060 0.000 2.451 746 Q HA 0.179 4.519 4.340 0.001 0.000 0.206 746 Q C 0.276 176.227 176.000 -0.082 0.000 0.947 746 Q CA 0.150 55.991 55.803 0.064 0.000 0.937 746 Q CB 0.204 29.075 28.738 0.221 0.000 1.025 746 Q HN 0.551 nan 8.270 nan 0.000 0.511 747 R N 1.863 122.326 120.500 -0.061 0.000 2.459 747 R HA 0.238 4.579 4.340 0.001 0.000 0.281 747 R C -2.237 173.950 176.300 -0.189 0.000 1.050 747 R CA -1.780 54.222 56.100 -0.164 0.000 1.055 747 R CB 0.127 30.414 30.300 -0.021 0.000 1.045 747 R HN -0.002 nan 8.270 nan 0.000 0.495 748 P HA -0.031 nan 4.420 nan 0.000 0.271 748 P C -0.357 176.792 177.300 -0.251 0.000 1.244 748 P CA -0.162 62.804 63.100 -0.222 0.000 0.793 748 P CB 0.601 32.162 31.700 -0.233 0.000 0.984 749 T N -2.769 111.656 114.554 -0.214 0.000 2.944 749 T HA 0.337 4.688 4.350 0.001 0.000 0.284 749 T C 1.049 175.572 174.700 -0.296 0.000 1.010 749 T CA -0.426 61.535 62.100 -0.232 0.000 1.025 749 T CB 0.192 69.003 68.868 -0.095 0.000 1.079 749 T HN 0.099 nan 8.240 nan 0.000 0.516 750 F N 0.400 120.269 119.950 -0.134 0.000 2.216 750 F HA 0.114 4.645 4.527 0.007 0.000 0.300 750 F C 2.597 178.313 175.800 -0.140 0.000 1.085 750 F CA 1.242 59.123 58.000 -0.198 0.000 1.326 750 F CB -0.392 38.488 39.000 -0.200 0.000 1.027 750 F HN 0.648 nan 8.300 nan 0.000 0.497 751 K N 0.340 120.779 120.400 0.065 0.000 2.057 751 K HA -0.235 4.086 4.320 0.001 0.000 0.207 751 K C 1.989 178.598 176.600 0.014 0.000 1.049 751 K CA 1.683 57.993 56.287 0.038 0.000 0.931 751 K CB -0.133 32.381 32.500 0.022 0.000 0.714 751 K HN 0.327 nan 8.250 nan 0.000 0.440 752 Q N 0.493 120.277 119.800 -0.027 0.000 2.016 752 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 752 Q C 2.292 178.271 176.000 -0.035 0.000 0.978 752 Q CA 1.584 57.364 55.803 -0.039 0.000 0.833 752 Q CB -0.133 28.560 28.738 -0.075 0.000 0.895 752 Q HN 0.298 nan 8.270 nan 0.000 0.427 753 L N 0.126 121.300 121.223 -0.083 0.000 2.043 753 L HA -0.245 4.095 4.340 0.001 0.000 0.212 753 L C 2.378 179.268 176.870 0.033 0.000 1.075 753 L CA 0.917 55.714 54.840 -0.072 0.000 0.752 753 L CB -0.578 41.345 42.059 -0.226 0.000 0.891 753 L HN 0.136 nan 8.230 nan 0.000 0.432 754 V N -0.084 119.862 119.914 0.053 0.000 2.255 754 V HA -0.308 3.813 4.120 0.001 0.000 0.247 754 V C 2.375 178.591 176.094 0.204 0.000 1.051 754 V CA 2.097 64.483 62.300 0.142 0.000 1.018 754 V CB -0.530 31.354 31.823 0.101 0.000 0.641 754 V HN 0.490 nan 8.190 nan 0.000 0.445 755 E N -0.000 120.268 120.200 0.114 0.000 2.038 755 E HA -0.249 4.102 4.350 0.001 0.000 0.195 755 E C 2.003 178.640 176.600 0.062 0.000 1.000 755 E CA 1.590 58.040 56.400 0.085 0.000 0.803 755 E CB -0.315 29.412 29.700 0.045 0.000 0.750 755 E HN 0.598 nan 8.360 nan 0.000 0.448 756 D N 0.868 121.295 120.400 0.046 0.000 2.104 756 D HA -0.164 4.477 4.640 0.001 0.000 0.194 756 D C 2.118 178.448 176.300 0.051 0.000 0.994 756 D CA 0.951 54.969 54.000 0.031 0.000 0.830 756 D CB -0.318 40.489 40.800 0.011 0.000 0.959 756 D HN 0.147 nan 8.370 nan 0.000 0.452 757 L N 0.469 121.758 121.223 0.110 0.000 2.046 757 L HA -0.183 4.158 4.340 0.001 0.000 0.208 757 L C 2.243 179.116 176.870 0.005 0.000 1.077 757 L CA 1.257 56.188 54.840 0.151 0.000 0.747 757 L CB -0.414 41.847 42.059 0.337 0.000 0.896 757 L HN -0.017 nan 8.230 nan 0.000 0.432 758 D N 0.142 120.529 120.400 -0.022 0.000 2.116 758 D HA -0.262 4.379 4.640 0.001 0.000 0.193 758 D C 2.272 178.451 176.300 -0.202 0.000 0.998 758 D CA 1.511 55.306 54.000 -0.342 0.000 0.836 758 D CB 0.032 40.785 40.800 -0.079 0.000 0.951 758 D HN 0.058 nan 8.370 nan 0.000 0.449 759 R N -0.089 120.367 120.500 -0.073 0.000 2.088 759 R HA -0.112 4.229 4.340 0.001 0.000 0.232 759 R C 2.636 178.915 176.300 -0.036 0.000 1.136 759 R CA 1.708 57.782 56.100 -0.044 0.000 0.926 759 R CB -0.527 29.766 30.300 -0.013 0.000 0.837 759 R HN 0.285 nan 8.270 nan 0.000 0.429 760 I N 1.065 121.629 120.570 -0.010 0.000 2.194 760 I HA -0.328 3.843 4.170 0.001 0.000 0.246 760 I C 2.410 178.538 176.117 0.017 0.000 1.093 760 I CA 0.925 62.240 61.300 0.026 0.000 1.355 760 I CB -0.345 37.689 38.000 0.057 0.000 1.046 760 I HN 0.309 nan 8.210 nan 0.000 0.413 761 L N 0.431 121.621 121.223 -0.054 0.000 2.017 761 L HA -0.192 4.149 4.340 0.001 0.000 0.208 761 L C 2.482 179.311 176.870 -0.068 0.000 1.073 761 L CA 2.164 56.952 54.840 -0.087 0.000 0.745 761 L CB -1.047 40.872 42.059 -0.233 0.000 0.894 761 L HN 0.151 nan 8.230 nan 0.000 0.432 762 T N -0.032 114.466 114.554 -0.093 0.000 2.746 762 T HA -0.185 4.166 4.350 0.001 0.000 0.267 762 T C 2.003 176.693 174.700 -0.016 0.000 1.039 762 T CA 1.621 63.685 62.100 -0.060 0.000 1.142 762 T CB -0.346 68.484 68.868 -0.063 0.000 0.866 762 T HN 0.292 nan 8.240 nan 0.000 0.444 763 L N 0.773 121.995 121.223 -0.001 0.000 2.046 763 L HA -0.152 4.189 4.340 0.001 0.000 0.208 763 L C 2.700 179.596 176.870 0.044 0.000 1.077 763 L CA 1.472 56.324 54.840 0.019 0.000 0.747 763 L CB -0.856 41.219 42.059 0.026 0.000 0.896 763 L HN 0.313 nan 8.230 nan 0.000 0.432 764 T N -0.470 114.132 114.554 0.080 0.000 2.822 764 T HA -0.123 4.228 4.350 0.001 0.000 0.270 764 T C 0.986 175.736 174.700 0.084 0.000 1.064 764 T CA 1.125 63.305 62.100 0.133 0.000 1.131 764 T CB -0.232 68.767 68.868 0.220 0.000 0.858 764 T HN 0.385 nan 8.240 nan 0.000 0.483 765 T N 0.000 114.581 114.554 0.045 0.000 3.816 765 T HA 0.000 4.351 4.350 0.001 0.000 0.228 765 T CA 0.000 62.117 62.100 0.028 0.000 1.349 765 T CB 0.000 68.874 68.868 0.009 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658