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 1zvt_1_A DATA FIRST_RESID 497 DATA SEQUENCE SEPVTIVLSQ MGWVRSAKGH DIDAPGLNYK AGDSFKAAVK GKSNQPVVFV DATA SEQUENCE DSTGRSYAID PITLPSARGQ GEPLTGKLTL PPGATVDHML MESDDQKLLM DATA SEQUENCE ASDAGYGFVC TFNDLVARNR AGKALITLPE NAHVMPPVVI EDASDMLLAI DATA SEQUENCE TQAGRMLMFP VSDLPQLSKG KGNKIINIPS AEAARGEDGL AQLYVLPXQS DATA SEQUENCE TLTIHVGKRK IKLRPEELQK VTGERGRRGT LMRGLQRIDR VEIDSP 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 497 S HA 0.000 nan 4.470 nan 0.000 0.327 497 S C 0.000 174.599 174.600 -0.002 0.000 1.055 497 S CA 0.000 58.205 58.200 0.009 0.000 1.107 497 S CB 0.000 63.206 63.200 0.010 0.000 0.593 498 E N 4.447 124.645 120.200 -0.003 0.000 2.366 498 E HA 0.644 5.089 4.350 0.159 0.000 0.278 498 E C -3.091 173.488 176.600 -0.035 0.000 0.923 498 E CA -2.438 53.947 56.400 -0.025 0.000 0.761 498 E CB 2.026 31.714 29.700 -0.020 0.000 1.231 498 E HN 0.322 nan 8.360 nan 0.000 0.443 499 P HA 0.010 nan 4.420 nan 0.000 0.264 499 P C -0.222 177.044 177.300 -0.057 0.000 1.193 499 P CA -0.096 62.878 63.100 -0.210 0.000 0.763 499 P CB 0.848 32.176 31.700 -0.620 0.000 0.810 500 V N 0.160 120.147 119.914 0.121 0.000 3.078 500 V HA 0.753 4.968 4.120 0.159 0.000 0.311 500 V C -0.543 175.689 176.094 0.230 0.000 1.138 500 V CA -0.699 61.687 62.300 0.143 0.000 1.007 500 V CB 2.097 33.980 31.823 0.099 0.000 1.045 500 V HN 0.417 nan 8.190 nan 0.000 0.432 501 T N 4.806 119.460 114.554 0.167 0.000 2.812 501 T HA 0.669 5.114 4.350 0.159 0.000 0.282 501 T C -0.565 174.210 174.700 0.124 0.000 0.990 501 T CA -0.249 61.933 62.100 0.137 0.000 0.960 501 T CB 1.112 70.061 68.868 0.136 0.000 0.948 501 T HN 0.622 nan 8.240 nan 0.000 0.438 502 I N 3.690 124.330 120.570 0.116 0.000 2.353 502 I HA 0.436 4.701 4.170 0.159 0.000 0.293 502 I C -0.054 176.167 176.117 0.173 0.000 0.992 502 I CA -0.934 60.451 61.300 0.141 0.000 1.268 502 I CB 1.107 39.186 38.000 0.131 0.000 1.387 502 I HN 0.303 nan 8.210 nan 0.000 0.478 503 V N 6.977 127.013 119.914 0.204 0.000 2.448 503 V HA 0.416 4.631 4.120 0.159 0.000 0.295 503 V C -0.296 175.940 176.094 0.238 0.000 1.025 503 V CA -0.759 61.692 62.300 0.252 0.000 0.859 503 V CB 2.255 34.258 31.823 0.299 0.000 0.988 503 V HN 0.508 nan 8.190 nan 0.000 0.431 504 L N 5.298 126.623 121.223 0.170 0.000 2.322 504 L HA 0.794 5.229 4.340 0.159 0.000 0.281 504 L C 0.367 177.266 176.870 0.048 0.000 1.014 504 L CA 0.414 55.336 54.840 0.136 0.000 0.815 504 L CB 2.000 44.134 42.059 0.125 0.000 1.247 504 L HN 0.819 nan 8.230 nan 0.000 0.421 505 S N 3.066 118.844 115.700 0.131 0.000 2.722 505 S HA 0.383 4.948 4.470 0.159 0.000 0.292 505 S C 0.627 175.209 174.600 -0.031 0.000 1.135 505 S CA -0.615 57.623 58.200 0.063 0.000 1.003 505 S CB 1.300 64.639 63.200 0.232 0.000 1.067 505 S HN 0.680 nan 8.310 nan 0.000 0.546 506 Q N 0.016 119.751 119.800 -0.109 0.000 2.135 506 Q HA -0.015 4.421 4.340 0.159 0.000 0.204 506 Q C 1.467 177.443 176.000 -0.040 0.000 0.981 506 Q CA 1.428 57.173 55.803 -0.096 0.000 0.856 506 Q CB -0.391 28.276 28.738 -0.120 0.000 0.902 506 Q HN 0.681 nan 8.270 nan 0.000 0.425 507 M N -1.291 118.298 119.600 -0.018 0.000 2.561 507 M HA 0.133 4.708 4.480 0.159 0.000 0.238 507 M C 0.673 177.095 176.300 0.203 0.000 1.131 507 M CA 0.721 56.045 55.300 0.039 0.000 1.046 507 M CB -0.199 32.356 32.600 -0.075 0.000 1.532 507 M HN 0.328 nan 8.290 nan 0.000 0.497 508 G N 0.114 109.020 108.800 0.177 0.000 2.142 508 G HA2 -0.207 3.848 3.960 0.159 0.000 0.225 508 G HA3 -0.207 3.848 3.960 0.159 0.000 0.225 508 G C -0.805 174.226 174.900 0.219 0.000 1.015 508 G CA -0.389 44.792 45.100 0.136 0.000 0.716 508 G HN 0.421 nan 8.290 nan 0.000 0.508 509 W N -0.326 120.954 121.300 -0.034 0.000 2.512 509 W HA 0.705 5.449 4.660 0.140 0.000 0.335 509 W C 0.514 177.041 176.519 0.014 0.000 1.088 509 W CA -0.556 56.780 57.345 -0.015 0.000 1.236 509 W CB 1.623 31.101 29.460 0.030 0.000 1.307 509 W HN 0.635 nan 8.180 nan 0.000 0.567 510 V N 1.085 121.090 119.914 0.152 0.000 3.040 510 V HA 0.895 5.110 4.120 0.159 0.000 0.312 510 V C -0.531 175.640 176.094 0.129 0.000 1.115 510 V CA -1.520 60.864 62.300 0.139 0.000 0.998 510 V CB 1.969 33.841 31.823 0.082 0.000 1.042 510 V HN 0.700 nan 8.190 nan 0.000 0.433 511 R N 0.740 121.326 120.500 0.143 0.000 2.734 511 R HA 0.768 5.203 4.340 0.159 0.000 0.271 511 R C -1.434 174.936 176.300 0.117 0.000 1.021 511 R CA -0.483 55.681 56.100 0.108 0.000 0.893 511 R CB 1.731 32.084 30.300 0.088 0.000 1.244 511 R HN 0.826 nan 8.270 nan 0.000 0.464 512 S N 0.478 116.234 115.700 0.092 0.000 2.640 512 S HA 0.639 5.205 4.470 0.159 0.000 0.320 512 S C -0.831 173.813 174.600 0.074 0.000 1.097 512 S CA -0.402 57.853 58.200 0.092 0.000 1.092 512 S CB 0.937 64.188 63.200 0.085 0.000 0.988 512 S HN 0.750 nan 8.310 nan 0.000 0.470 513 A N 5.067 127.935 122.820 0.081 0.000 2.310 513 A HA 0.578 4.993 4.320 0.159 0.000 0.299 513 A C -0.060 177.561 177.584 0.061 0.000 1.147 513 A CA -0.699 51.376 52.037 0.064 0.000 0.818 513 A CB 0.454 19.494 19.000 0.067 0.000 1.096 513 A HN 0.832 nan 8.150 nan 0.000 0.495 514 K N 1.220 121.643 120.400 0.039 0.000 2.350 514 K HA 0.455 4.870 4.320 0.159 0.000 0.279 514 K C 0.644 177.256 176.600 0.021 0.000 1.027 514 K CA 1.087 57.388 56.287 0.023 0.000 0.969 514 K CB 0.499 33.004 32.500 0.008 0.000 0.954 514 K HN 1.477 nan 8.250 nan 0.000 0.474 515 G N 1.492 110.288 108.800 -0.005 0.000 2.712 515 G HA2 -0.223 3.832 3.960 0.159 0.000 0.683 515 G HA3 -0.223 3.832 3.960 0.159 0.000 0.683 515 G C -0.234 174.721 174.900 0.091 0.000 1.320 515 G CA -0.648 44.431 45.100 -0.035 0.000 0.847 515 G HN 0.914 nan 8.290 nan 0.000 0.553 516 H N -0.207 118.870 119.070 0.012 0.000 2.652 516 H HA 0.131 4.784 4.556 0.161 0.000 0.274 516 H C 1.488 176.823 175.328 0.012 0.000 1.021 516 H CA 0.463 56.519 56.048 0.014 0.000 1.187 516 H CB 0.664 30.431 29.762 0.008 0.000 1.505 516 H HN 0.522 nan 8.280 nan 0.000 0.530 517 D N 1.215 121.686 120.400 0.118 0.000 2.363 517 D HA -0.000 4.735 4.640 0.159 0.000 0.214 517 D C 0.774 177.097 176.300 0.039 0.000 1.093 517 D CA -0.405 53.633 54.000 0.063 0.000 0.837 517 D CB -0.581 40.242 40.800 0.040 0.000 0.948 517 D HN 0.434 nan 8.370 nan 0.000 0.507 518 I N -1.625 118.973 120.570 0.047 0.000 2.836 518 I HA 0.209 4.475 4.170 0.159 0.000 0.285 518 I C 0.146 176.267 176.117 0.007 0.000 1.174 518 I CA -0.463 60.855 61.300 0.029 0.000 1.405 518 I CB 0.595 38.621 38.000 0.043 0.000 1.385 518 I HN -0.324 nan 8.210 nan 0.000 0.594 519 D N 4.301 124.694 120.400 -0.011 0.000 2.468 519 D HA 0.367 5.103 4.640 0.159 0.000 0.218 519 D C 0.838 177.105 176.300 -0.055 0.000 1.155 519 D CA 0.034 54.008 54.000 -0.045 0.000 0.924 519 D CB 1.275 42.052 40.800 -0.038 0.000 1.029 519 D HN 0.753 nan 8.370 nan 0.000 0.515 520 A N 5.164 127.929 122.820 -0.092 0.000 1.898 520 A HA -0.012 4.403 4.320 0.159 0.000 0.216 520 A C -0.491 177.041 177.584 -0.087 0.000 1.181 520 A CA 0.738 52.755 52.037 -0.033 0.000 0.620 520 A CB -0.950 18.105 19.000 0.091 0.000 0.819 520 A HN 0.449 nan 8.150 nan 0.000 0.442 521 P HA -0.040 nan 4.420 nan 0.000 0.222 521 P C 1.356 178.688 177.300 0.053 0.000 1.147 521 P CA 1.536 64.441 63.100 -0.324 0.000 0.790 521 P CB -0.237 31.148 31.700 -0.525 0.000 0.780 522 G N -1.214 107.588 108.800 0.003 0.000 2.920 522 G HA2 0.044 4.100 3.960 0.159 0.000 0.208 522 G HA3 0.044 4.100 3.960 0.159 0.000 0.208 522 G C 0.481 175.412 174.900 0.052 0.000 1.159 522 G CA -0.103 45.019 45.100 0.037 0.000 0.784 522 G HN 0.200 nan 8.290 nan 0.000 0.535 523 L N 0.013 121.268 121.223 0.054 0.000 2.474 523 L HA 0.113 4.548 4.340 0.159 0.000 0.259 523 L C 0.947 177.693 176.870 -0.207 0.000 1.232 523 L CA -0.501 54.271 54.840 -0.113 0.000 0.821 523 L CB 0.427 42.344 42.059 -0.236 0.000 1.108 523 L HN 0.117 nan 8.230 nan 0.000 0.495 524 N N -0.117 118.428 118.700 -0.258 0.000 2.475 524 N HA 0.105 4.940 4.740 0.159 0.000 0.267 524 N C -1.542 173.695 175.510 -0.455 0.000 1.169 524 N CA -0.221 52.703 53.050 -0.209 0.000 0.947 524 N CB 0.411 38.824 38.487 -0.124 0.000 1.061 524 N HN 0.264 nan 8.380 nan 0.000 0.466 525 Y N 1.482 121.776 120.300 -0.011 0.000 2.524 525 Y HA 0.220 4.854 4.550 0.139 0.000 0.344 525 Y C 0.246 176.084 175.900 -0.104 0.000 1.012 525 Y CA -1.040 57.030 58.100 -0.050 0.000 1.068 525 Y CB 1.227 39.664 38.460 -0.038 0.000 1.249 525 Y HN 0.438 nan 8.280 nan 0.000 0.468 526 K N 1.218 121.585 120.400 -0.055 0.000 2.276 526 K HA 0.606 5.022 4.320 0.159 0.000 0.259 526 K C -0.152 176.384 176.600 -0.106 0.000 1.001 526 K CA -0.452 55.741 56.287 -0.157 0.000 0.927 526 K CB 0.626 32.892 32.500 -0.390 0.000 0.969 526 K HN 0.719 nan 8.250 nan 0.000 0.490 527 A N 1.309 124.075 122.820 -0.091 0.000 2.580 527 A HA 0.299 4.714 4.320 0.159 0.000 0.244 527 A C 1.338 178.870 177.584 -0.087 0.000 1.045 527 A CA 0.733 52.730 52.037 -0.066 0.000 0.761 527 A CB -1.250 17.718 19.000 -0.054 0.000 0.962 527 A HN 1.319 nan 8.150 nan 0.000 0.512 528 G N 1.575 110.335 108.800 -0.068 0.000 2.176 528 G HA2 -0.206 3.850 3.960 0.159 0.000 0.253 528 G HA3 -0.206 3.850 3.960 0.159 0.000 0.253 528 G C 0.007 174.847 174.900 -0.100 0.000 0.979 528 G CA 0.620 45.674 45.100 -0.076 0.000 0.641 528 G HN 1.055 nan 8.290 nan 0.000 0.530 529 D N 0.152 120.487 120.400 -0.109 0.000 2.374 529 D HA 0.808 5.543 4.640 0.159 0.000 0.239 529 D C 0.381 176.572 176.300 -0.182 0.000 0.991 529 D CA 0.487 54.404 54.000 -0.138 0.000 0.960 529 D CB 1.923 42.622 40.800 -0.168 0.000 1.284 529 D HN 0.827 nan 8.370 nan 0.000 0.512 530 S N -0.004 115.471 115.700 -0.375 0.000 2.655 530 S HA 0.359 4.924 4.470 0.159 0.000 0.266 530 S C -0.924 173.174 174.600 -0.837 0.000 1.149 530 S CA -0.974 56.760 58.200 -0.776 0.000 0.818 530 S CB 0.139 63.129 63.200 -0.350 0.000 1.130 530 S HN 0.318 nan 8.310 nan 0.000 0.476 531 F N 2.136 121.506 119.950 -0.966 0.000 2.563 531 F HA 0.485 5.120 4.527 0.180 0.000 0.363 531 F C 1.187 176.877 175.800 -0.183 0.000 1.123 531 F CA 0.645 58.387 58.000 -0.431 0.000 1.307 531 F CB 0.864 39.758 39.000 -0.176 0.000 1.115 531 F HN 0.925 nan 8.300 nan 0.000 0.592 532 K N 3.672 123.485 120.400 -0.979 0.000 2.412 532 K HA 0.626 5.041 4.320 0.159 0.000 0.201 532 K C -0.804 175.184 176.600 -1.021 0.000 1.275 532 K CA 0.505 56.350 56.287 -0.737 0.000 0.910 532 K CB 0.658 32.951 32.500 -0.344 0.000 1.346 532 K HN 0.719 nan 8.250 nan 0.000 0.490 533 A N 0.148 122.269 122.820 -1.165 0.000 2.597 533 A HA 0.727 5.142 4.320 0.159 0.000 0.292 533 A C -1.873 175.618 177.584 -0.156 0.000 1.057 533 A CA -0.456 51.252 52.037 -0.550 0.000 0.674 533 A CB 1.462 20.357 19.000 -0.175 0.000 1.278 533 A HN 0.213 nan 8.150 nan 0.000 0.416 534 A N 0.060 122.987 122.820 0.178 0.000 2.475 534 A HA 0.895 5.310 4.320 0.159 0.000 0.301 534 A C -0.403 177.252 177.584 0.119 0.000 1.059 534 A CA -0.027 52.147 52.037 0.229 0.000 0.710 534 A CB 1.348 20.563 19.000 0.360 0.000 1.288 534 A HN 2.356 nan 8.150 nan 0.000 0.408 535 V N -0.682 119.276 119.914 0.074 0.000 3.074 535 V HA 0.920 5.135 4.120 0.159 0.000 0.314 535 V C -0.679 175.405 176.094 -0.016 0.000 1.117 535 V CA -0.921 61.384 62.300 0.008 0.000 1.014 535 V CB 1.720 33.529 31.823 -0.024 0.000 1.057 535 V HN 1.195 nan 8.190 nan 0.000 0.438 536 K N 1.034 121.377 120.400 -0.095 0.000 2.395 536 K HA 1.015 5.431 4.320 0.159 0.000 0.247 536 K C -0.206 176.305 176.600 -0.148 0.000 0.973 536 K CA -0.206 55.980 56.287 -0.169 0.000 0.828 536 K CB 2.368 34.582 32.500 -0.476 0.000 1.272 536 K HN 1.540 nan 8.250 nan 0.000 0.439 537 G N 1.056 109.854 108.800 -0.002 0.000 2.450 537 G HA2 0.264 4.320 3.960 0.159 0.000 0.273 537 G HA3 0.264 4.320 3.960 0.159 0.000 0.273 537 G C -1.697 173.319 174.900 0.193 0.000 1.221 537 G CA -0.899 44.236 45.100 0.058 0.000 0.900 537 G HN 0.467 nan 8.290 nan 0.000 0.483 538 K N -0.065 120.393 120.400 0.095 0.000 2.281 538 K HA 0.506 4.921 4.320 0.159 0.000 0.242 538 K C 1.292 177.928 176.600 0.060 0.000 0.971 538 K CA -0.071 56.261 56.287 0.076 0.000 0.834 538 K CB 2.023 34.552 32.500 0.048 0.000 1.181 538 K HN 0.505 nan 8.250 nan 0.000 0.435 539 S N 0.218 115.947 115.700 0.048 0.000 2.474 539 S HA -0.139 4.426 4.470 0.159 0.000 0.235 539 S C 0.958 175.586 174.600 0.047 0.000 0.997 539 S CA 1.038 59.266 58.200 0.047 0.000 0.949 539 S CB -0.395 62.827 63.200 0.035 0.000 0.766 539 S HN 0.731 nan 8.310 nan 0.000 0.517 540 N N 1.929 120.655 118.700 0.042 0.000 2.320 540 N HA 0.062 4.897 4.740 0.159 0.000 0.237 540 N C -0.063 175.479 175.510 0.053 0.000 1.129 540 N CA -0.450 52.626 53.050 0.043 0.000 0.854 540 N CB -0.240 38.267 38.487 0.033 0.000 1.083 540 N HN 0.842 nan 8.380 nan 0.000 0.504 541 Q N 0.066 119.903 119.800 0.061 0.000 2.394 541 Q HA 0.584 5.020 4.340 0.159 0.000 0.273 541 Q C -3.111 172.955 176.000 0.111 0.000 1.089 541 Q CA -1.926 53.925 55.803 0.080 0.000 0.812 541 Q CB 2.981 31.746 28.738 0.045 0.000 1.353 541 Q HN -0.074 nan 8.270 nan 0.000 0.438 542 P HA 0.068 nan 4.420 nan 0.000 0.277 542 P C -0.817 176.613 177.300 0.217 0.000 1.240 542 P CA -0.418 62.788 63.100 0.177 0.000 0.798 542 P CB 1.402 33.205 31.700 0.172 0.000 0.979 543 V N 3.067 123.065 119.914 0.140 0.000 2.472 543 V HA 0.335 4.550 4.120 0.159 0.000 0.290 543 V C -0.485 175.568 176.094 -0.069 0.000 1.037 543 V CA -0.625 61.700 62.300 0.041 0.000 0.908 543 V CB 1.609 33.401 31.823 -0.051 0.000 0.985 543 V HN 0.249 nan 8.190 nan 0.000 0.454 544 V N 7.167 126.985 119.914 -0.161 0.000 2.628 544 V HA 0.612 4.828 4.120 0.159 0.000 0.306 544 V C -0.745 175.075 176.094 -0.457 0.000 1.045 544 V CA -0.474 61.715 62.300 -0.185 0.000 0.905 544 V CB 1.818 33.531 31.823 -0.184 0.000 0.997 544 V HN 0.792 nan 8.190 nan 0.000 0.436 545 F N 2.571 122.615 119.950 0.157 0.000 2.532 545 F HA 0.699 5.264 4.527 0.062 0.000 0.321 545 F C -0.123 175.821 175.800 0.241 0.000 1.089 545 F CA -0.907 57.196 58.000 0.172 0.000 0.926 545 F CB 2.101 41.166 39.000 0.110 0.000 1.168 545 F HN 0.120 nan 8.300 nan 0.000 0.459 546 V N 2.273 122.417 119.914 0.382 0.000 2.448 546 V HA 0.314 4.530 4.120 0.159 0.000 0.295 546 V C -0.625 175.670 176.094 0.336 0.000 1.025 546 V CA -0.794 61.710 62.300 0.341 0.000 0.859 546 V CB 1.592 33.583 31.823 0.280 0.000 0.988 546 V HN 0.769 nan 8.190 nan 0.000 0.431 547 D N 2.971 123.570 120.400 0.332 0.000 2.432 547 D HA 0.180 4.915 4.640 0.159 0.000 0.258 547 D C 1.270 177.678 176.300 0.180 0.000 1.146 547 D CA -0.031 54.109 54.000 0.234 0.000 1.015 547 D CB 1.175 42.136 40.800 0.268 0.000 1.107 547 D HN 0.428 nan 8.370 nan 0.000 0.529 548 S N -1.520 114.254 115.700 0.123 0.000 2.507 548 S HA -0.144 4.421 4.470 0.159 0.000 0.235 548 S C 1.546 176.215 174.600 0.114 0.000 0.988 548 S CA 1.057 59.328 58.200 0.119 0.000 0.944 548 S CB -1.136 62.118 63.200 0.091 0.000 0.762 548 S HN 0.725 nan 8.310 nan 0.000 0.526 549 T N -3.157 111.459 114.554 0.104 0.000 3.086 549 T HA 0.517 4.962 4.350 0.159 0.000 0.250 549 T C 1.445 176.186 174.700 0.068 0.000 1.074 549 T CA 0.492 62.635 62.100 0.072 0.000 0.988 549 T CB -0.087 68.818 68.868 0.062 0.000 0.988 549 T HN 1.106 nan 8.240 nan 0.000 0.530 550 G N 1.675 110.532 108.800 0.096 0.000 2.141 550 G HA2 -0.215 3.841 3.960 0.159 0.000 0.231 550 G HA3 -0.215 3.841 3.960 0.159 0.000 0.231 550 G C 0.039 174.971 174.900 0.052 0.000 0.984 550 G CA -0.353 44.796 45.100 0.081 0.000 0.660 550 G HN 0.667 nan 8.290 nan 0.000 0.525 551 R N 0.563 121.090 120.500 0.044 0.000 2.459 551 R HA 0.598 5.033 4.340 0.159 0.000 0.281 551 R C 0.489 176.718 176.300 -0.119 0.000 1.050 551 R CA 0.381 56.425 56.100 -0.093 0.000 1.055 551 R CB 1.270 31.468 30.300 -0.170 0.000 1.045 551 R HN 0.493 nan 8.270 nan 0.000 0.495 552 S N 1.358 116.895 115.700 -0.272 0.000 2.568 552 S HA 0.645 5.210 4.470 0.159 0.000 0.302 552 S C -1.170 173.212 174.600 -0.363 0.000 1.082 552 S CA -0.808 57.301 58.200 -0.153 0.000 1.009 552 S CB 1.148 64.308 63.200 -0.067 0.000 1.069 552 S HN 0.497 nan 8.310 nan 0.000 0.500 553 Y N -0.447 119.900 120.300 0.078 0.000 2.504 553 Y HA 0.714 5.357 4.550 0.156 0.000 0.344 553 Y C 0.002 175.969 175.900 0.112 0.000 1.023 553 Y CA -0.937 57.221 58.100 0.096 0.000 1.020 553 Y CB 2.093 40.638 38.460 0.143 0.000 1.282 553 Y HN 1.082 nan 8.280 nan 0.000 0.454 554 A N 3.568 126.521 122.820 0.221 0.000 2.350 554 A HA 0.919 5.334 4.320 0.159 0.000 0.324 554 A C -1.105 176.599 177.584 0.199 0.000 1.118 554 A CA -0.675 51.458 52.037 0.160 0.000 0.783 554 A CB 0.767 19.796 19.000 0.049 0.000 1.236 554 A HN 0.720 nan 8.150 nan 0.000 0.457 555 I N 1.190 121.892 120.570 0.219 0.000 2.608 555 I HA 0.243 4.508 4.170 0.159 0.000 0.295 555 I C -1.016 175.191 176.117 0.149 0.000 1.049 555 I CA -0.762 60.655 61.300 0.194 0.000 1.063 555 I CB 2.242 40.404 38.000 0.271 0.000 1.248 555 I HN 0.647 nan 8.210 nan 0.000 0.424 556 D N 7.480 127.945 120.400 0.109 0.000 2.317 556 D HA 0.189 4.924 4.640 0.159 0.000 0.252 556 D C -1.818 174.535 176.300 0.089 0.000 1.174 556 D CA -2.039 52.015 54.000 0.089 0.000 0.866 556 D CB 1.854 42.694 40.800 0.066 0.000 1.127 556 D HN 0.150 nan 8.370 nan 0.000 0.467 557 P HA -0.135 nan 4.420 nan 0.000 0.218 557 P C 1.351 178.690 177.300 0.065 0.000 1.146 557 P CA 0.885 64.037 63.100 0.087 0.000 0.813 557 P CB -0.101 31.648 31.700 0.082 0.000 0.778 558 I N -2.814 117.789 120.570 0.054 0.000 2.756 558 I HA -0.099 4.167 4.170 0.159 0.000 0.262 558 I C 1.580 177.718 176.117 0.034 0.000 1.225 558 I CA 1.857 63.181 61.300 0.040 0.000 1.472 558 I CB -2.043 35.977 38.000 0.034 0.000 1.094 558 I HN -0.099 nan 8.210 nan 0.000 0.454 559 T N -1.611 112.966 114.554 0.038 0.000 3.107 559 T HA 0.354 4.799 4.350 0.159 0.000 0.249 559 T C 0.559 175.271 174.700 0.020 0.000 1.096 559 T CA -0.089 62.026 62.100 0.025 0.000 1.012 559 T CB -0.505 68.378 68.868 0.024 0.000 0.977 559 T HN 0.291 nan 8.240 nan 0.000 0.527 560 L N 2.417 123.661 121.223 0.035 0.000 2.360 560 L HA 0.525 4.960 4.340 0.159 0.000 0.271 560 L C -1.995 174.893 176.870 0.029 0.000 1.057 560 L CA -2.753 52.107 54.840 0.033 0.000 0.803 560 L CB 1.129 43.227 42.059 0.065 0.000 1.207 560 L HN 0.003 nan 8.230 nan 0.000 0.445 561 P HA 0.100 nan 4.420 nan 0.000 0.274 561 P C -0.527 176.795 177.300 0.036 0.000 1.246 561 P CA -0.420 62.695 63.100 0.026 0.000 0.795 561 P CB 1.046 32.761 31.700 0.025 0.000 1.006 562 S N 0.213 115.930 115.700 0.029 0.000 2.652 562 S HA 0.364 4.930 4.470 0.159 0.000 0.267 562 S C 1.588 176.203 174.600 0.026 0.000 1.201 562 S CA 0.048 58.265 58.200 0.029 0.000 0.996 562 S CB -0.146 63.067 63.200 0.021 0.000 1.054 562 S HN 0.514 nan 8.310 nan 0.000 0.561 563 A N 0.534 123.366 122.820 0.020 0.000 1.940 563 A HA 0.027 4.442 4.320 0.159 0.000 0.219 563 A C 1.355 178.929 177.584 -0.016 0.000 1.176 563 A CA 0.850 52.891 52.037 0.007 0.000 0.631 563 A CB -0.805 18.200 19.000 0.008 0.000 0.814 563 A HN 0.810 nan 8.150 nan 0.000 0.446 564 R N -0.711 119.785 120.500 -0.007 0.000 2.491 564 R HA 0.442 4.877 4.340 0.159 0.000 0.283 564 R C 0.813 177.109 176.300 -0.005 0.000 1.072 564 R CA 0.688 56.781 56.100 -0.012 0.000 1.048 564 R CB 0.183 30.481 30.300 -0.004 0.000 0.983 564 R HN 0.747 nan 8.270 nan 0.000 0.450 565 G N 1.452 110.244 108.800 -0.012 0.000 2.526 565 G HA2 -0.233 3.822 3.960 0.159 0.000 0.250 565 G HA3 -0.233 3.822 3.960 0.159 0.000 0.250 565 G C -0.258 174.636 174.900 -0.011 0.000 1.289 565 G CA -0.586 44.519 45.100 0.008 0.000 0.947 565 G HN 0.598 nan 8.290 nan 0.000 0.517 566 Q N 0.176 120.005 119.800 0.048 0.000 2.159 566 Q HA 0.459 4.894 4.340 0.159 0.000 0.217 566 Q C 1.097 177.229 176.000 0.220 0.000 0.818 566 Q CA 0.798 56.625 55.803 0.040 0.000 1.008 566 Q CB 0.973 29.717 28.738 0.010 0.000 1.148 566 Q HN 2.266 nan 8.270 nan 0.000 0.491 567 G N 2.339 111.263 108.800 0.208 0.000 2.681 567 G HA2 -0.261 3.794 3.960 0.159 0.000 0.220 567 G HA3 -0.261 3.794 3.960 0.159 0.000 0.220 567 G C -0.722 174.333 174.900 0.257 0.000 1.353 567 G CA -0.228 45.019 45.100 0.245 0.000 0.872 567 G HN 0.338 nan 8.290 nan 0.000 0.557 568 E N -0.429 119.776 120.200 0.008 0.000 2.356 568 E HA 0.676 5.121 4.350 0.159 0.000 0.275 568 E C -3.022 173.083 176.600 -0.825 0.000 0.904 568 E CA -2.229 53.897 56.400 -0.457 0.000 0.757 568 E CB 3.172 32.707 29.700 -0.275 0.000 1.232 568 E HN 0.502 nan 8.360 nan 0.000 0.442 569 P HA 0.038 nan 4.420 nan 0.000 0.271 569 P C 0.696 177.639 177.300 -0.595 0.000 1.216 569 P CA -0.183 62.158 63.100 -1.264 0.000 0.771 569 P CB 1.066 32.109 31.700 -1.095 0.000 0.864 570 L N 2.395 123.351 121.223 -0.444 0.000 2.191 570 L HA -0.172 4.263 4.340 0.159 0.000 0.212 570 L C 2.449 179.110 176.870 -0.349 0.000 1.103 570 L CA 2.160 56.751 54.840 -0.415 0.000 0.769 570 L CB -1.188 40.574 42.059 -0.494 0.000 0.908 570 L HN 0.464 nan 8.230 nan 0.000 0.438 571 T N -3.858 110.521 114.554 -0.292 0.000 2.977 571 T HA -0.099 4.347 4.350 0.159 0.000 0.271 571 T C 1.764 176.343 174.700 -0.201 0.000 1.105 571 T CA 0.931 62.901 62.100 -0.217 0.000 1.116 571 T CB -0.572 68.206 68.868 -0.150 0.000 0.878 571 T HN 0.418 nan 8.240 nan 0.000 0.509 572 G N 0.484 109.138 108.800 -0.243 0.000 2.744 572 G HA2 0.093 4.148 3.960 0.159 0.000 0.211 572 G HA3 0.093 4.148 3.960 0.159 0.000 0.211 572 G C 1.561 176.362 174.900 -0.166 0.000 1.143 572 G CA -0.037 44.944 45.100 -0.198 0.000 0.788 572 G HN 0.463 nan 8.290 nan 0.000 0.534 573 K N -1.019 119.266 120.400 -0.192 0.000 2.474 573 K HA 0.333 4.748 4.320 0.159 0.000 0.204 573 K C 0.026 176.541 176.600 -0.142 0.000 1.220 573 K CA 0.055 56.251 56.287 -0.151 0.000 0.966 573 K CB 0.684 33.087 32.500 -0.161 0.000 1.049 573 K HN 0.189 nan 8.250 nan 0.000 0.554 574 L N 0.976 122.070 121.223 -0.214 0.000 2.381 574 L HA 0.364 4.799 4.340 0.159 0.000 0.268 574 L C -0.468 176.296 176.870 -0.178 0.000 0.997 574 L CA -0.786 53.901 54.840 -0.254 0.000 0.818 574 L CB 2.161 43.845 42.059 -0.624 0.000 1.310 574 L HN -0.201 nan 8.230 nan 0.000 0.416 575 T N 3.809 118.337 114.554 -0.044 0.000 2.997 575 T HA 0.448 4.893 4.350 0.159 0.000 0.311 575 T C 0.094 174.828 174.700 0.057 0.000 1.079 575 T CA -0.303 61.804 62.100 0.013 0.000 0.982 575 T CB -0.286 68.621 68.868 0.065 0.000 1.032 575 T HN 0.236 nan 8.240 nan 0.000 0.581 576 L N 4.551 125.759 121.223 -0.025 0.000 2.350 576 L HA 0.395 4.831 4.340 0.159 0.000 0.275 576 L C -1.772 175.127 176.870 0.048 0.000 1.099 576 L CA -2.284 52.567 54.840 0.018 0.000 0.808 576 L CB 0.152 42.174 42.059 -0.062 0.000 1.149 576 L HN 0.273 nan 8.230 nan 0.000 0.442 577 P HA 0.084 nan 4.420 nan 0.000 0.268 577 P C -2.462 174.856 177.300 0.031 0.000 1.208 577 P CA -0.838 62.293 63.100 0.053 0.000 0.777 577 P CB -0.326 31.410 31.700 0.060 0.000 0.875 578 P HA 0.009 nan 4.420 nan 0.000 0.258 578 P C 1.008 178.319 177.300 0.018 0.000 1.172 578 P CA 1.526 64.636 63.100 0.015 0.000 0.762 578 P CB -0.220 31.488 31.700 0.013 0.000 0.764 579 G N 2.153 110.961 108.800 0.014 0.000 2.179 579 G HA2 -0.208 3.848 3.960 0.159 0.000 0.260 579 G HA3 -0.208 3.848 3.960 0.159 0.000 0.260 579 G C 0.469 175.382 174.900 0.022 0.000 0.977 579 G CA 0.042 45.153 45.100 0.017 0.000 0.641 579 G HN 0.870 nan 8.290 nan 0.000 0.533 580 A N 0.192 123.027 122.820 0.025 0.000 2.351 580 A HA 0.768 5.183 4.320 0.159 0.000 0.257 580 A C 0.786 178.379 177.584 0.015 0.000 1.087 580 A CA 1.191 53.249 52.037 0.034 0.000 0.798 580 A CB 0.445 19.479 19.000 0.055 0.000 1.033 580 A HN 1.711 nan 8.150 nan 0.000 0.488 581 T N -1.499 113.065 114.554 0.017 0.000 2.924 581 T HA 0.582 5.028 4.350 0.159 0.000 0.291 581 T C -0.570 174.124 174.700 -0.011 0.000 1.045 581 T CA -0.747 61.348 62.100 -0.009 0.000 1.015 581 T CB 1.283 70.143 68.868 -0.013 0.000 1.103 581 T HN 0.491 nan 8.240 nan 0.000 0.496 582 V N 2.636 122.527 119.914 -0.038 0.000 2.368 582 V HA 0.250 4.466 4.120 0.159 0.000 0.266 582 V C 0.002 176.069 176.094 -0.044 0.000 1.045 582 V CA -0.146 62.144 62.300 -0.017 0.000 0.899 582 V CB 0.772 32.555 31.823 -0.067 0.000 1.006 582 V HN 0.947 nan 8.190 nan 0.000 0.470 583 D N 1.425 121.754 120.400 -0.118 0.000 2.423 583 D HA 0.151 4.886 4.640 0.159 0.000 0.212 583 D C 0.415 176.367 176.300 -0.581 0.000 1.060 583 D CA 0.668 54.420 54.000 -0.414 0.000 0.872 583 D CB 0.412 40.832 40.800 -0.633 0.000 1.012 583 D HN 0.611 nan 8.370 nan 0.000 0.503 584 H N -0.329 118.813 119.070 0.120 0.000 2.894 584 H HA 0.473 5.119 4.556 0.149 0.000 0.367 584 H C -0.904 174.490 175.328 0.111 0.000 1.144 584 H CA -0.578 55.525 56.048 0.092 0.000 1.180 584 H CB 2.311 32.112 29.762 0.065 0.000 1.758 584 H HN -0.086 nan 8.280 nan 0.000 0.541 585 M N 3.173 122.861 119.600 0.147 0.000 2.327 585 M HA 0.483 5.059 4.480 0.159 0.000 0.298 585 M C -2.091 174.188 176.300 -0.035 0.000 1.065 585 M CA -0.772 54.498 55.300 -0.051 0.000 0.916 585 M CB 1.601 34.175 32.600 -0.043 0.000 1.630 585 M HN 0.410 nan 8.290 nan 0.000 0.442 586 L N 4.686 125.873 121.223 -0.059 0.000 2.409 586 L HA 0.717 5.152 4.340 0.159 0.000 0.262 586 L C -1.118 175.803 176.870 0.085 0.000 0.992 586 L CA -0.284 54.596 54.840 0.066 0.000 0.817 586 L CB 2.456 44.655 42.059 0.233 0.000 1.350 586 L HN 0.851 nan 8.230 nan 0.000 0.411 587 M N 2.465 122.015 119.600 -0.084 0.000 2.164 587 M HA 0.493 5.068 4.480 0.159 0.000 0.260 587 M C -1.708 174.283 176.300 -0.515 0.000 0.974 587 M CA -0.146 54.998 55.300 -0.261 0.000 1.020 587 M CB 1.253 33.778 32.600 -0.124 0.000 1.903 587 M HN 0.545 nan 8.290 nan 0.000 0.469 588 E N 1.311 120.826 120.200 -1.143 0.000 2.456 588 E HA 0.485 4.931 4.350 0.159 0.000 0.276 588 E C -0.828 175.302 176.600 -0.783 0.000 0.981 588 E CA -0.563 55.337 56.400 -0.833 0.000 0.814 588 E CB 1.923 31.222 29.700 -0.669 0.000 1.382 588 E HN 0.692 nan 8.360 nan 0.000 0.459 589 S N -0.005 115.478 115.700 -0.361 0.000 2.579 589 S HA 0.068 4.633 4.470 0.159 0.000 0.275 589 S C 0.549 175.117 174.600 -0.054 0.000 1.345 589 S CA -0.302 57.797 58.200 -0.167 0.000 1.031 589 S CB 0.618 63.772 63.200 -0.078 0.000 0.892 589 S HN 0.325 nan 8.310 nan 0.000 0.529 590 D N 1.394 121.840 120.400 0.077 0.000 2.158 590 D HA -0.126 4.609 4.640 0.159 0.000 0.197 590 D C 1.329 177.732 176.300 0.172 0.000 0.995 590 D CA 1.800 55.924 54.000 0.207 0.000 0.846 590 D CB -0.355 40.527 40.800 0.136 0.000 0.941 590 D HN 0.894 nan 8.370 nan 0.000 0.456 591 D N -0.175 120.281 120.400 0.094 0.000 2.339 591 D HA -0.069 4.666 4.640 0.159 0.000 0.217 591 D C 0.661 177.005 176.300 0.073 0.000 1.050 591 D CA -0.129 53.917 54.000 0.077 0.000 0.856 591 D CB -0.526 40.303 40.800 0.048 0.000 0.922 591 D HN -0.000 nan 8.370 nan 0.000 0.518 592 Q N 1.745 121.589 119.800 0.073 0.000 2.274 592 Q HA 0.037 4.473 4.340 0.159 0.000 0.280 592 Q C -0.230 175.819 176.000 0.081 0.000 1.047 592 Q CA 0.047 55.879 55.803 0.048 0.000 0.907 592 Q CB 0.616 29.351 28.738 -0.005 0.000 1.171 592 Q HN -0.112 nan 8.270 nan 0.000 0.381 593 K N 4.318 124.752 120.400 0.056 0.000 2.326 593 K HA 0.323 4.739 4.320 0.159 0.000 0.275 593 K C -0.448 176.182 176.600 0.050 0.000 1.018 593 K CA -0.076 56.247 56.287 0.060 0.000 0.962 593 K CB 0.477 33.005 32.500 0.047 0.000 0.953 593 K HN 0.645 nan 8.250 nan 0.000 0.475 594 L N 2.290 123.543 121.223 0.049 0.000 2.393 594 L HA 0.438 4.873 4.340 0.159 0.000 0.260 594 L C -0.864 175.990 176.870 -0.028 0.000 1.002 594 L CA -1.347 53.503 54.840 0.016 0.000 0.818 594 L CB 1.636 43.714 42.059 0.031 0.000 1.369 594 L HN 0.312 nan 8.230 nan 0.000 0.412 595 L N 2.779 123.960 121.223 -0.069 0.000 2.272 595 L HA 0.586 5.021 4.340 0.159 0.000 0.289 595 L C -0.707 176.029 176.870 -0.223 0.000 1.032 595 L CA -0.034 54.730 54.840 -0.126 0.000 0.810 595 L CB 1.069 43.073 42.059 -0.092 0.000 1.205 595 L HN 0.451 nan 8.230 nan 0.000 0.422 596 M N 4.852 124.203 119.600 -0.415 0.000 2.336 596 M HA 0.820 5.396 4.480 0.159 0.000 0.342 596 M C -0.314 175.702 176.300 -0.474 0.000 1.128 596 M CA -0.463 54.515 55.300 -0.538 0.000 1.016 596 M CB 1.285 33.310 32.600 -0.958 0.000 1.665 596 M HN 0.788 nan 8.290 nan 0.000 0.445 597 A N 1.771 124.429 122.820 -0.271 0.000 2.612 597 A HA 0.801 5.216 4.320 0.159 0.000 0.293 597 A C -0.701 176.855 177.584 -0.046 0.000 1.075 597 A CA -0.574 51.386 52.037 -0.129 0.000 0.680 597 A CB 1.375 20.317 19.000 -0.097 0.000 1.279 597 A HN 0.819 nan 8.150 nan 0.000 0.411 598 S N -0.338 115.383 115.700 0.034 0.000 2.664 598 S HA 0.562 5.128 4.470 0.159 0.000 0.304 598 S C 0.153 174.798 174.600 0.076 0.000 1.099 598 S CA 0.205 58.445 58.200 0.067 0.000 1.003 598 S CB 1.570 64.827 63.200 0.095 0.000 1.092 598 S HN 0.925 nan 8.310 nan 0.000 0.525 599 D N 0.337 120.792 120.400 0.092 0.000 2.363 599 D HA 0.082 4.817 4.640 0.159 0.000 0.226 599 D C 1.416 177.774 176.300 0.098 0.000 1.020 599 D CA 0.619 54.671 54.000 0.087 0.000 0.892 599 D CB -0.456 40.416 40.800 0.121 0.000 0.900 599 D HN 0.598 nan 8.370 nan 0.000 0.531 600 A N 0.158 123.057 122.820 0.131 0.000 2.206 600 A HA 0.440 4.855 4.320 0.159 0.000 0.211 600 A C 1.918 179.613 177.584 0.185 0.000 1.158 600 A CA 0.686 52.832 52.037 0.181 0.000 0.761 600 A CB -0.609 18.529 19.000 0.230 0.000 0.801 600 A HN 0.636 nan 8.150 nan 0.000 0.473 601 G N -2.682 106.181 108.800 0.105 0.000 2.130 601 G HA2 -0.231 3.824 3.960 0.159 0.000 0.216 601 G HA3 -0.231 3.824 3.960 0.159 0.000 0.216 601 G C -0.245 174.537 174.900 -0.197 0.000 0.999 601 G CA 0.168 45.238 45.100 -0.050 0.000 0.686 601 G HN 0.412 nan 8.290 nan 0.000 0.515 602 Y N -0.238 120.085 120.300 0.039 0.000 2.446 602 Y HA 0.702 5.346 4.550 0.157 0.000 0.338 602 Y C 0.915 176.849 175.900 0.056 0.000 1.055 602 Y CA 0.276 58.412 58.100 0.059 0.000 1.101 602 Y CB 2.311 40.810 38.460 0.065 0.000 1.221 602 Y HN 0.581 nan 8.280 nan 0.000 0.460 603 G N 1.057 109.996 108.800 0.231 0.000 2.427 603 G HA2 0.567 4.622 3.960 0.159 0.000 0.306 603 G HA3 0.567 4.622 3.960 0.159 0.000 0.306 603 G C -2.023 173.020 174.900 0.238 0.000 1.280 603 G CA -0.770 44.406 45.100 0.128 0.000 0.837 603 G HN 0.649 nan 8.290 nan 0.000 0.482 604 F N -2.087 117.900 119.950 0.061 0.000 2.741 604 F HA 0.758 5.381 4.527 0.160 0.000 0.311 604 F C -0.969 174.856 175.800 0.042 0.000 1.149 604 F CA -1.456 56.577 58.000 0.053 0.000 0.930 604 F CB 1.173 40.199 39.000 0.043 0.000 1.312 604 F HN 0.457 nan 8.300 nan 0.000 0.450 605 V N 1.966 122.034 119.914 0.257 0.000 2.509 605 V HA 0.621 4.836 4.120 0.159 0.000 0.284 605 V C 0.300 176.567 176.094 0.289 0.000 1.047 605 V CA -0.205 62.193 62.300 0.163 0.000 0.952 605 V CB 0.887 32.783 31.823 0.122 0.000 0.988 605 V HN 1.216 nan 8.190 nan 0.000 0.469 606 C N 2.041 121.465 119.300 0.207 0.000 3.336 606 C HA 0.950 5.505 4.460 0.159 0.000 0.352 606 C C 0.207 175.276 174.990 0.133 0.000 1.567 606 C CA -0.185 58.964 59.018 0.220 0.000 1.328 606 C CB 1.421 29.366 27.740 0.342 0.000 1.922 606 C HN 0.901 nan 8.230 nan 0.000 0.439 607 T N -2.171 112.455 114.554 0.120 0.000 2.952 607 T HA 0.522 4.968 4.350 0.159 0.000 0.286 607 T C 0.329 175.115 174.700 0.143 0.000 1.024 607 T CA -0.284 61.890 62.100 0.123 0.000 1.029 607 T CB 1.056 69.989 68.868 0.107 0.000 1.094 607 T HN 0.968 nan 8.240 nan 0.000 0.515 608 F N 1.453 121.416 119.950 0.023 0.000 2.161 608 F HA -0.125 4.479 4.527 0.129 0.000 0.300 608 F C 2.395 178.207 175.800 0.020 0.000 1.089 608 F CA 1.979 59.988 58.000 0.014 0.000 1.282 608 F CB -0.446 38.556 39.000 0.003 0.000 1.010 608 F HN 0.792 nan 8.300 nan 0.000 0.485 609 N N 0.210 118.961 118.700 0.086 0.000 2.192 609 N HA -0.225 4.610 4.740 0.159 0.000 0.188 609 N C 1.258 176.719 175.510 -0.081 0.000 1.013 609 N CA 1.614 54.659 53.050 -0.008 0.000 0.863 609 N CB -0.312 38.210 38.487 0.058 0.000 0.990 609 N HN 0.344 nan 8.380 nan 0.000 0.430 610 D N 0.450 120.824 120.400 -0.043 0.000 2.264 610 D HA -0.092 4.643 4.640 0.159 0.000 0.208 610 D C 1.612 177.865 176.300 -0.079 0.000 0.966 610 D CA 0.490 54.470 54.000 -0.033 0.000 0.864 610 D CB 0.075 40.897 40.800 0.036 0.000 0.933 610 D HN 0.300 nan 8.370 nan 0.000 0.499 611 L N 0.155 121.271 121.223 -0.177 0.000 2.509 611 L HA 0.022 4.457 4.340 0.159 0.000 0.222 611 L C 0.624 177.341 176.870 -0.255 0.000 1.123 611 L CA 0.350 55.057 54.840 -0.220 0.000 0.856 611 L CB 0.166 42.040 42.059 -0.308 0.000 0.985 611 L HN -0.236 nan 8.230 nan 0.000 0.456 612 V N 1.229 120.975 119.914 -0.279 0.000 2.397 612 V HA 0.461 4.676 4.120 0.159 0.000 0.262 612 V C 0.411 176.445 176.094 -0.101 0.000 1.047 612 V CA -0.170 62.005 62.300 -0.209 0.000 1.003 612 V CB 0.090 31.804 31.823 -0.183 0.000 1.037 612 V HN 0.205 nan 8.190 nan 0.000 0.480 613 A N 5.634 128.413 122.820 -0.067 0.000 2.410 613 A HA 0.577 4.993 4.320 0.159 0.000 0.289 613 A C 0.705 178.299 177.584 0.016 0.000 1.200 613 A CA -0.675 51.337 52.037 -0.042 0.000 0.751 613 A CB 0.786 19.732 19.000 -0.090 0.000 1.161 613 A HN 0.799 nan 8.150 nan 0.000 0.459 614 R N 1.501 122.015 120.500 0.023 0.000 2.297 614 R HA 0.003 4.438 4.340 0.159 0.000 0.197 614 R C 0.591 176.926 176.300 0.058 0.000 0.943 614 R CA 0.204 56.334 56.100 0.051 0.000 1.038 614 R CB 0.067 30.390 30.300 0.039 0.000 0.957 614 R HN 0.875 nan 8.270 nan 0.000 0.484 615 N N 1.136 119.863 118.700 0.045 0.000 2.444 615 N HA -0.048 4.787 4.740 0.159 0.000 0.255 615 N C 0.407 175.971 175.510 0.091 0.000 1.255 615 N CA -0.113 52.965 53.050 0.047 0.000 0.933 615 N CB 1.057 39.558 38.487 0.023 0.000 1.143 615 N HN -0.065 nan 8.380 nan 0.000 0.453 616 R N 0.801 121.351 120.500 0.083 0.000 2.120 616 R HA -0.066 4.369 4.340 0.159 0.000 0.234 616 R C 1.532 177.953 176.300 0.201 0.000 1.123 616 R CA 1.478 57.643 56.100 0.109 0.000 0.975 616 R CB -0.337 29.994 30.300 0.052 0.000 0.866 616 R HN 0.775 nan 8.270 nan 0.000 0.446 617 A N 0.187 123.098 122.820 0.152 0.000 2.238 617 A HA 0.253 4.668 4.320 0.159 0.000 0.208 617 A C 1.007 178.630 177.584 0.065 0.000 1.177 617 A CA 0.713 52.856 52.037 0.176 0.000 0.804 617 A CB -0.375 18.668 19.000 0.072 0.000 0.823 617 A HN 0.578 nan 8.150 nan 0.000 0.482 618 G N -0.018 108.775 108.800 -0.012 0.000 2.578 618 G HA2 -0.306 3.750 3.960 0.159 0.000 0.275 618 G HA3 -0.306 3.750 3.960 0.159 0.000 0.275 618 G C -0.004 174.727 174.900 -0.281 0.000 1.271 618 G CA 0.446 45.333 45.100 -0.355 0.000 0.941 618 G HN 1.039 nan 8.290 nan 0.000 0.564 619 K N -0.310 119.883 120.400 -0.345 0.000 2.371 619 K HA 0.701 5.116 4.320 0.159 0.000 0.251 619 K C 0.054 176.548 176.600 -0.176 0.000 0.934 619 K CA -0.234 55.936 56.287 -0.194 0.000 0.798 619 K CB 1.689 34.105 32.500 -0.140 0.000 1.204 619 K HN 1.512 nan 8.250 nan 0.000 0.427 620 A N 4.661 127.418 122.820 -0.106 0.000 2.444 620 A HA 0.151 4.566 4.320 0.159 0.000 0.287 620 A C 0.426 177.990 177.584 -0.034 0.000 1.195 620 A CA -0.371 51.628 52.037 -0.063 0.000 0.858 620 A CB -0.128 18.845 19.000 -0.045 0.000 1.117 620 A HN 0.807 nan 8.150 nan 0.000 0.521 621 L N 3.866 125.089 121.223 -0.000 0.000 2.262 621 L HA 0.520 4.955 4.340 0.159 0.000 0.197 621 L C 0.577 177.563 176.870 0.193 0.000 1.073 621 L CA 1.085 55.970 54.840 0.076 0.000 0.800 621 L CB 0.093 42.198 42.059 0.077 0.000 0.987 621 L HN 0.629 nan 8.230 nan 0.000 0.470 622 I N 0.127 120.796 120.570 0.165 0.000 2.436 622 I HA 0.334 4.599 4.170 0.159 0.000 0.289 622 I C -0.831 175.350 176.117 0.107 0.000 1.010 622 I CA -0.377 61.053 61.300 0.217 0.000 1.098 622 I CB 1.780 39.891 38.000 0.183 0.000 1.266 622 I HN -0.007 nan 8.210 nan 0.000 0.434 623 T N 8.175 122.782 114.554 0.089 0.000 2.749 623 T HA 0.410 4.856 4.350 0.159 0.000 0.295 623 T C -0.091 174.617 174.700 0.014 0.000 0.936 623 T CA -0.238 61.878 62.100 0.026 0.000 1.060 623 T CB 0.365 69.229 68.868 -0.008 0.000 0.904 623 T HN 0.342 nan 8.240 nan 0.000 0.500 624 L N 5.738 126.960 121.223 -0.002 0.000 2.275 624 L HA 0.390 4.826 4.340 0.159 0.000 0.288 624 L C -1.803 175.040 176.870 -0.046 0.000 1.046 624 L CA -2.144 52.685 54.840 -0.018 0.000 0.805 624 L CB 0.569 42.611 42.059 -0.028 0.000 1.193 624 L HN 0.385 nan 8.230 nan 0.000 0.426 625 P HA -0.038 nan 4.420 nan 0.000 0.271 625 P C -0.351 176.915 177.300 -0.057 0.000 1.238 625 P CA -0.488 62.574 63.100 -0.063 0.000 0.794 625 P CB 0.420 32.087 31.700 -0.055 0.000 0.959 626 E N 1.683 121.855 120.200 -0.047 0.000 2.585 626 E HA -0.146 4.300 4.350 0.159 0.000 0.252 626 E C -0.036 176.529 176.600 -0.057 0.000 0.981 626 E CA 0.258 56.631 56.400 -0.045 0.000 0.943 626 E CB -0.434 29.250 29.700 -0.028 0.000 0.923 626 E HN 0.327 nan 8.360 nan 0.000 0.486 627 N N 0.742 119.387 118.700 -0.091 0.000 2.800 627 N HA -0.221 4.614 4.740 0.159 0.000 0.250 627 N C -0.730 174.613 175.510 -0.278 0.000 1.078 627 N CA 1.077 54.044 53.050 -0.138 0.000 0.804 627 N CB -1.619 36.842 38.487 -0.043 0.000 1.135 627 N HN 0.482 nan 8.380 nan 0.000 0.565 628 A N -0.371 122.298 122.820 -0.250 0.000 2.271 628 A HA 0.661 5.076 4.320 0.159 0.000 0.288 628 A C 0.060 177.351 177.584 -0.488 0.000 1.094 628 A CA -0.028 51.865 52.037 -0.240 0.000 0.828 628 A CB 0.527 19.492 19.000 -0.059 0.000 1.091 628 A HN 0.376 nan 8.150 nan 0.000 0.493 629 H N -1.744 117.351 119.070 0.042 0.000 2.797 629 H HA 0.509 5.159 4.556 0.157 0.000 0.372 629 H C -0.663 174.697 175.328 0.054 0.000 1.168 629 H CA -0.817 55.261 56.048 0.050 0.000 1.163 629 H CB 1.447 31.237 29.762 0.047 0.000 1.778 629 H HN 0.386 nan 8.280 nan 0.000 0.551 630 V N 2.989 123.023 119.914 0.200 0.000 2.614 630 V HA 0.064 4.279 4.120 0.159 0.000 0.291 630 V C 0.382 176.541 176.094 0.109 0.000 1.049 630 V CA -0.407 61.972 62.300 0.131 0.000 1.038 630 V CB 0.448 32.370 31.823 0.165 0.000 0.980 630 V HN 0.599 nan 8.190 nan 0.000 0.481 631 M N 5.363 124.963 119.600 0.001 0.000 2.247 631 M HA 0.350 4.926 4.480 0.159 0.000 0.326 631 M C -2.340 173.846 176.300 -0.189 0.000 1.134 631 M CA -2.767 52.502 55.300 -0.052 0.000 1.136 631 M CB -0.127 32.420 32.600 -0.088 0.000 1.454 631 M HN 0.282 nan 8.290 nan 0.000 0.467 632 P HA 0.168 nan 4.420 nan 0.000 0.266 632 P C -2.359 174.767 177.300 -0.290 0.000 1.215 632 P CA -0.608 62.307 63.100 -0.308 0.000 0.763 632 P CB -0.380 31.291 31.700 -0.048 0.000 0.806 633 P HA 0.009 nan 4.420 nan 0.000 0.266 633 P C -0.704 176.527 177.300 -0.114 0.000 1.195 633 P CA 0.389 63.365 63.100 -0.206 0.000 0.768 633 P CB 0.429 32.030 31.700 -0.165 0.000 0.838 634 V N 4.029 123.891 119.914 -0.087 0.000 2.448 634 V HA 0.174 4.389 4.120 0.159 0.000 0.295 634 V C 0.171 176.249 176.094 -0.026 0.000 1.025 634 V CA -0.818 61.456 62.300 -0.043 0.000 0.859 634 V CB 2.009 33.810 31.823 -0.038 0.000 0.988 634 V HN 0.227 nan 8.190 nan 0.000 0.431 635 V N 6.359 126.267 119.914 -0.010 0.000 2.521 635 V HA 0.238 4.453 4.120 0.159 0.000 0.286 635 V C 0.254 176.346 176.094 -0.004 0.000 1.034 635 V CA 0.088 62.386 62.300 -0.003 0.000 1.045 635 V CB 0.958 32.776 31.823 -0.009 0.000 0.974 635 V HN 0.640 nan 8.190 nan 0.000 0.480 636 I N 5.203 125.773 120.570 0.001 0.000 2.301 636 I HA 0.221 4.486 4.170 0.159 0.000 0.292 636 I C 1.210 177.328 176.117 0.002 0.000 1.046 636 I CA -0.178 61.123 61.300 0.002 0.000 1.282 636 I CB 1.063 39.068 38.000 0.008 0.000 1.409 636 I HN 0.642 nan 8.210 nan 0.000 0.484 637 E N 3.118 123.316 120.200 -0.002 0.000 2.122 637 E HA -0.045 4.401 4.350 0.159 0.000 0.190 637 E C 0.010 176.610 176.600 -0.001 0.000 0.977 637 E CA 0.944 57.341 56.400 -0.005 0.000 0.820 637 E CB 0.166 29.861 29.700 -0.008 0.000 0.770 637 E HN 0.561 nan 8.360 nan 0.000 0.462 638 D N -1.535 118.866 120.400 0.001 0.000 2.896 638 D HA 0.353 5.088 4.640 0.159 0.000 0.241 638 D C 0.242 176.548 176.300 0.010 0.000 1.188 638 D CA -0.168 53.834 54.000 0.005 0.000 0.879 638 D CB 1.679 42.480 40.800 0.002 0.000 1.553 638 D HN -0.109 nan 8.370 nan 0.000 0.515 639 A N 2.274 125.103 122.820 0.015 0.000 2.076 639 A HA -0.106 4.309 4.320 0.159 0.000 0.220 639 A C 1.697 179.296 177.584 0.024 0.000 1.160 639 A CA 1.964 54.014 52.037 0.022 0.000 0.653 639 A CB -0.461 18.553 19.000 0.024 0.000 0.801 639 A HN 0.560 nan 8.150 nan 0.000 0.455 640 S N -0.543 115.168 115.700 0.018 0.000 2.575 640 S HA 0.099 4.665 4.470 0.159 0.000 0.215 640 S C -0.058 174.549 174.600 0.013 0.000 0.966 640 S CA -0.298 57.914 58.200 0.019 0.000 0.911 640 S CB -0.285 62.925 63.200 0.016 0.000 0.780 640 S HN 0.372 nan 8.310 nan 0.000 0.514 641 D N 2.416 122.819 120.400 0.006 0.000 2.362 641 D HA 0.216 4.951 4.640 0.159 0.000 0.238 641 D C 0.274 176.566 176.300 -0.015 0.000 1.212 641 D CA 0.457 54.454 54.000 -0.005 0.000 0.902 641 D CB 0.340 41.135 40.800 -0.009 0.000 1.180 641 D HN 0.188 nan 8.370 nan 0.000 0.445 642 M N 1.173 120.753 119.600 -0.033 0.000 2.300 642 M HA 0.301 4.877 4.480 0.159 0.000 0.348 642 M C -0.149 176.077 176.300 -0.125 0.000 1.151 642 M CA -0.772 54.487 55.300 -0.069 0.000 1.046 642 M CB 1.095 33.663 32.600 -0.054 0.000 1.647 642 M HN 0.292 nan 8.290 nan 0.000 0.451 643 L N 4.229 125.291 121.223 -0.269 0.000 2.305 643 L HA 0.549 4.984 4.340 0.159 0.000 0.281 643 L C -1.398 175.256 176.870 -0.360 0.000 1.085 643 L CA -0.657 53.966 54.840 -0.362 0.000 0.813 643 L CB 0.783 42.457 42.059 -0.641 0.000 1.157 643 L HN 0.658 nan 8.230 nan 0.000 0.436 644 L N 5.749 126.867 121.223 -0.174 0.000 2.376 644 L HA 0.780 5.216 4.340 0.159 0.000 0.275 644 L C -0.785 176.026 176.870 -0.099 0.000 0.987 644 L CA -0.108 54.684 54.840 -0.079 0.000 0.828 644 L CB 1.530 43.647 42.059 0.096 0.000 1.249 644 L HN 0.670 nan 8.230 nan 0.000 0.409 645 A N 6.195 128.949 122.820 -0.110 0.000 2.342 645 A HA 0.881 5.296 4.320 0.159 0.000 0.323 645 A C -0.966 176.581 177.584 -0.061 0.000 1.125 645 A CA -0.473 51.495 52.037 -0.115 0.000 0.785 645 A CB 0.838 19.791 19.000 -0.078 0.000 1.221 645 A HN 0.667 nan 8.150 nan 0.000 0.463 646 I N 2.131 122.651 120.570 -0.083 0.000 2.466 646 I HA 0.354 4.619 4.170 0.159 0.000 0.289 646 I C 0.561 176.656 176.117 -0.037 0.000 1.026 646 I CA -0.518 60.762 61.300 -0.033 0.000 1.078 646 I CB 2.487 40.486 38.000 -0.003 0.000 1.249 646 I HN 0.800 nan 8.210 nan 0.000 0.429 647 T N 0.819 115.364 114.554 -0.015 0.000 2.881 647 T HA 0.168 4.613 4.350 0.159 0.000 0.278 647 T C 0.775 175.474 174.700 -0.002 0.000 0.982 647 T CA -0.381 61.713 62.100 -0.009 0.000 0.989 647 T CB 1.816 70.684 68.868 -0.001 0.000 1.058 647 T HN 0.731 nan 8.240 nan 0.000 0.529 648 Q N 0.322 120.124 119.800 0.003 0.000 2.170 648 Q HA -0.104 4.332 4.340 0.159 0.000 0.203 648 Q C 2.192 178.198 176.000 0.010 0.000 0.976 648 Q CA 1.511 57.319 55.803 0.007 0.000 0.858 648 Q CB -0.657 28.088 28.738 0.012 0.000 0.907 648 Q HN 0.908 nan 8.270 nan 0.000 0.433 649 A N -0.366 122.460 122.820 0.010 0.000 2.119 649 A HA 0.193 4.608 4.320 0.159 0.000 0.216 649 A C 1.455 179.045 177.584 0.011 0.000 1.152 649 A CA 1.054 53.097 52.037 0.011 0.000 0.708 649 A CB -0.267 18.740 19.000 0.011 0.000 0.805 649 A HN 0.640 nan 8.150 nan 0.000 0.460 650 G N -1.112 107.695 108.800 0.010 0.000 2.135 650 G HA2 -0.168 3.887 3.960 0.159 0.000 0.183 650 G HA3 -0.168 3.887 3.960 0.159 0.000 0.183 650 G C 0.025 174.932 174.900 0.012 0.000 1.004 650 G CA -0.084 45.023 45.100 0.012 0.000 0.677 650 G HN 0.558 nan 8.290 nan 0.000 0.512 651 R N -0.428 120.078 120.500 0.010 0.000 2.404 651 R HA 0.758 5.193 4.340 0.159 0.000 0.291 651 R C 0.364 176.671 176.300 0.013 0.000 1.025 651 R CA -0.236 55.871 56.100 0.012 0.000 0.991 651 R CB 0.889 31.195 30.300 0.011 0.000 1.053 651 R HN 0.299 nan 8.270 nan 0.000 0.479 652 M N 3.152 122.763 119.600 0.018 0.000 2.393 652 M HA 0.424 5.000 4.480 0.159 0.000 0.316 652 M C -1.348 174.969 176.300 0.028 0.000 1.087 652 M CA -1.037 54.276 55.300 0.021 0.000 0.937 652 M CB 2.112 34.727 32.600 0.025 0.000 1.668 652 M HN 0.295 nan 8.290 nan 0.000 0.438 653 L N 3.675 124.916 121.223 0.030 0.000 2.431 653 L HA 0.744 5.179 4.340 0.159 0.000 0.266 653 L C -1.686 175.199 176.870 0.024 0.000 0.978 653 L CA -0.266 54.612 54.840 0.062 0.000 0.822 653 L CB 2.275 44.404 42.059 0.116 0.000 1.310 653 L HN 0.879 nan 8.230 nan 0.000 0.409 654 M N 5.378 125.005 119.600 0.044 0.000 2.395 654 M HA 0.744 5.320 4.480 0.159 0.000 0.307 654 M C -1.841 174.499 176.300 0.066 0.000 1.091 654 M CA -0.517 54.755 55.300 -0.045 0.000 0.919 654 M CB 1.529 34.116 32.600 -0.021 0.000 1.662 654 M HN 0.598 nan 8.290 nan 0.000 0.440 655 F N 2.213 122.167 119.950 0.007 0.000 2.693 655 F HA 0.812 5.435 4.527 0.160 0.000 0.309 655 F C -3.162 172.643 175.800 0.007 0.000 1.129 655 F CA -2.557 55.446 58.000 0.004 0.000 0.948 655 F CB 0.093 39.092 39.000 -0.001 0.000 1.315 655 F HN 0.315 nan 8.300 nan 0.000 0.447 656 P HA 0.065 nan 4.420 nan 0.000 0.267 656 P C 0.783 178.203 177.300 0.200 0.000 1.205 656 P CA 0.008 63.197 63.100 0.147 0.000 0.765 656 P CB 1.348 33.128 31.700 0.134 0.000 0.828 657 V N 3.467 123.417 119.914 0.060 0.000 2.594 657 V HA -0.231 3.984 4.120 0.159 0.000 0.253 657 V C 1.904 178.082 176.094 0.141 0.000 1.069 657 V CA 2.677 65.020 62.300 0.072 0.000 1.082 657 V CB -1.104 30.718 31.823 -0.001 0.000 0.680 657 V HN 0.694 nan 8.190 nan 0.000 0.469 658 S N -0.785 114.984 115.700 0.115 0.000 2.440 658 S HA -0.223 4.343 4.470 0.159 0.000 0.238 658 S C 1.525 176.192 174.600 0.112 0.000 1.010 658 S CA 1.508 59.767 58.200 0.098 0.000 0.972 658 S CB -0.580 62.662 63.200 0.071 0.000 0.774 658 S HN 0.668 nan 8.310 nan 0.000 0.501 659 D N 0.870 121.369 120.400 0.165 0.000 2.264 659 D HA 0.119 4.854 4.640 0.159 0.000 0.208 659 D C 0.285 176.630 176.300 0.075 0.000 0.966 659 D CA 0.342 54.400 54.000 0.096 0.000 0.864 659 D CB -0.305 40.523 40.800 0.047 0.000 0.933 659 D HN 0.368 nan 8.370 nan 0.000 0.499 660 L N 1.597 122.930 121.223 0.183 0.000 2.278 660 L HA 0.317 4.752 4.340 0.159 0.000 0.287 660 L C -2.356 174.588 176.870 0.124 0.000 1.072 660 L CA -1.815 53.123 54.840 0.163 0.000 0.819 660 L CB 0.812 43.015 42.059 0.240 0.000 1.176 660 L HN -0.268 nan 8.230 nan 0.000 0.435 661 P HA 0.020 nan 4.420 nan 0.000 0.266 661 P C -1.304 176.072 177.300 0.126 0.000 1.195 661 P CA -0.061 63.092 63.100 0.088 0.000 0.768 661 P CB 0.368 32.106 31.700 0.063 0.000 0.838 662 Q N 2.453 122.312 119.800 0.100 0.000 2.286 662 Q HA 0.423 4.859 4.340 0.159 0.000 0.257 662 Q C -1.149 174.888 176.000 0.061 0.000 0.941 662 Q CA -0.139 55.734 55.803 0.116 0.000 0.912 662 Q CB 0.212 29.002 28.738 0.085 0.000 1.192 662 Q HN 0.392 nan 8.270 nan 0.000 0.410 663 L N 1.651 122.903 121.223 0.049 0.000 2.341 663 L HA 0.385 4.820 4.340 0.159 0.000 0.254 663 L C 0.557 177.300 176.870 -0.212 0.000 1.040 663 L CA -0.572 54.152 54.840 -0.192 0.000 0.837 663 L CB 2.240 43.990 42.059 -0.515 0.000 1.425 663 L HN 0.831 nan 8.230 nan 0.000 0.414 664 S N -0.904 114.639 115.700 -0.262 0.000 2.502 664 S HA 0.207 4.772 4.470 0.159 0.000 0.215 664 S C 0.067 174.524 174.600 -0.239 0.000 1.009 664 S CA -0.068 58.039 58.200 -0.154 0.000 0.908 664 S CB 0.103 63.246 63.200 -0.094 0.000 0.801 664 S HN 0.713 nan 8.310 nan 0.000 0.505 665 K N -1.600 118.478 120.400 -0.537 0.000 2.842 665 K HA 0.591 5.007 4.320 0.159 0.000 0.293 665 K C -0.244 175.988 176.600 -0.614 0.000 1.068 665 K CA -0.692 55.300 56.287 -0.491 0.000 0.827 665 K CB 0.425 32.818 32.500 -0.178 0.000 1.524 665 K HN 0.670 nan 8.250 nan 0.000 0.368 666 G N 0.489 109.119 108.800 -0.284 0.000 2.343 666 G HA2 -0.137 3.918 3.960 0.159 0.000 0.562 666 G HA3 -0.137 3.918 3.960 0.159 0.000 0.562 666 G C -0.214 174.703 174.900 0.028 0.000 1.269 666 G CA -0.072 44.940 45.100 -0.147 0.000 1.011 666 G HN 0.755 nan 8.290 nan 0.000 0.498 667 K N 0.002 120.409 120.400 0.012 0.000 2.148 667 K HA 0.307 4.723 4.320 0.159 0.000 0.204 667 K C 1.391 178.119 176.600 0.212 0.000 1.050 667 K CA 2.110 58.427 56.287 0.051 0.000 0.942 667 K CB -0.555 31.888 32.500 -0.095 0.000 0.724 667 K HN 2.487 nan 8.250 nan 0.000 0.446 668 G N 0.339 109.271 108.800 0.221 0.000 2.757 668 G HA2 -0.200 3.855 3.960 0.159 0.000 0.638 668 G HA3 -0.200 3.855 3.960 0.159 0.000 0.638 668 G C -1.174 173.918 174.900 0.319 0.000 1.344 668 G CA -0.452 44.867 45.100 0.366 0.000 0.855 668 G HN 0.354 nan 8.290 nan 0.000 0.537 669 N N -0.096 118.786 118.700 0.305 0.000 2.459 669 N HA 0.384 5.219 4.740 0.159 0.000 0.288 669 N C 0.084 175.701 175.510 0.178 0.000 1.186 669 N CA -0.687 52.517 53.050 0.258 0.000 0.917 669 N CB 1.687 40.255 38.487 0.134 0.000 1.219 669 N HN 0.742 nan 8.380 nan 0.000 0.525 670 K N 1.243 121.636 120.400 -0.010 0.000 2.447 670 K HA 0.102 4.517 4.320 0.159 0.000 0.281 670 K C 0.801 177.298 176.600 -0.173 0.000 1.031 670 K CA 0.101 56.159 56.287 -0.383 0.000 1.019 670 K CB 0.358 32.645 32.500 -0.355 0.000 0.918 670 K HN 0.477 nan 8.250 nan 0.000 0.476 671 I N 4.177 124.661 120.570 -0.144 0.000 2.512 671 I HA 0.065 4.330 4.170 0.159 0.000 0.247 671 I C 0.871 177.035 176.117 0.078 0.000 1.094 671 I CA 0.429 61.775 61.300 0.077 0.000 1.427 671 I CB 0.286 38.341 38.000 0.092 0.000 1.149 671 I HN 0.580 nan 8.210 nan 0.000 0.438 672 I N -0.020 120.523 120.570 -0.046 0.000 2.722 672 I HA 0.224 4.489 4.170 0.159 0.000 0.295 672 I C -0.781 175.275 176.117 -0.101 0.000 1.161 672 I CA -0.650 60.634 61.300 -0.026 0.000 1.032 672 I CB 2.000 40.008 38.000 0.013 0.000 1.244 672 I HN 0.030 nan 8.210 nan 0.000 0.421 673 N N 8.095 126.754 118.700 -0.069 0.000 2.405 673 N HA 0.329 5.164 4.740 0.159 0.000 0.260 673 N C -1.350 174.139 175.510 -0.035 0.000 1.152 673 N CA 0.015 53.024 53.050 -0.069 0.000 0.948 673 N CB 0.524 38.987 38.487 -0.040 0.000 1.111 673 N HN 0.455 nan 8.380 nan 0.000 0.485 674 I N 4.714 125.267 120.570 -0.028 0.000 2.439 674 I HA 0.297 4.562 4.170 0.159 0.000 0.285 674 I C -2.199 173.943 176.117 0.041 0.000 1.021 674 I CA -2.223 59.083 61.300 0.011 0.000 1.091 674 I CB 2.014 40.025 38.000 0.019 0.000 1.242 674 I HN 0.318 nan 8.210 nan 0.000 0.439 675 P HA 0.001 nan 4.420 nan 0.000 0.262 675 P C 0.846 178.184 177.300 0.063 0.000 1.182 675 P CA 0.116 63.245 63.100 0.047 0.000 0.761 675 P CB 0.706 32.426 31.700 0.033 0.000 0.795 676 S N 3.124 118.870 115.700 0.076 0.000 2.383 676 S HA -0.182 4.383 4.470 0.159 0.000 0.227 676 S C 1.863 176.493 174.600 0.049 0.000 1.026 676 S CA 0.960 59.208 58.200 0.080 0.000 0.981 676 S CB -1.103 62.144 63.200 0.077 0.000 0.818 676 S HN 0.445 nan 8.310 nan 0.000 0.472 677 A N 1.662 124.504 122.820 0.037 0.000 1.930 677 A HA -0.067 4.348 4.320 0.159 0.000 0.217 677 A C 2.197 179.799 177.584 0.028 0.000 1.175 677 A CA 1.514 53.567 52.037 0.027 0.000 0.627 677 A CB -0.804 18.209 19.000 0.021 0.000 0.815 677 A HN 0.673 nan 8.150 nan 0.000 0.443 678 E N -0.211 120.009 120.200 0.032 0.000 2.077 678 E HA -0.129 4.317 4.350 0.159 0.000 0.193 678 E C 2.178 178.801 176.600 0.038 0.000 0.989 678 E CA 0.947 57.366 56.400 0.031 0.000 0.800 678 E CB -0.214 29.504 29.700 0.030 0.000 0.746 678 E HN 0.557 nan 8.360 nan 0.000 0.452 679 A N 1.096 123.944 122.820 0.047 0.000 1.902 679 A HA -0.084 4.331 4.320 0.159 0.000 0.217 679 A C 2.348 179.961 177.584 0.048 0.000 1.181 679 A CA 1.674 53.745 52.037 0.056 0.000 0.623 679 A CB -0.637 18.408 19.000 0.074 0.000 0.818 679 A HN 0.381 nan 8.150 nan 0.000 0.443 680 A N -0.462 122.380 122.820 0.036 0.000 2.015 680 A HA -0.105 4.310 4.320 0.159 0.000 0.219 680 A C 2.143 179.742 177.584 0.025 0.000 1.163 680 A CA 1.303 53.354 52.037 0.022 0.000 0.646 680 A CB -0.374 18.633 19.000 0.012 0.000 0.806 680 A HN 0.530 nan 8.150 nan 0.000 0.448 681 R N -1.467 119.050 120.500 0.029 0.000 2.299 681 R HA 0.152 4.588 4.340 0.159 0.000 0.197 681 R C 1.276 177.598 176.300 0.037 0.000 0.971 681 R CA 0.524 56.641 56.100 0.029 0.000 1.030 681 R CB -0.111 30.203 30.300 0.024 0.000 0.932 681 R HN 0.664 nan 8.270 nan 0.000 0.477 682 G N 1.374 110.203 108.800 0.047 0.000 2.143 682 G HA2 -0.308 3.747 3.960 0.159 0.000 0.248 682 G HA3 -0.308 3.747 3.960 0.159 0.000 0.248 682 G C 0.438 175.364 174.900 0.042 0.000 0.991 682 G CA 0.522 45.656 45.100 0.057 0.000 0.689 682 G HN 0.456 nan 8.290 nan 0.000 0.522 683 E N -0.584 119.638 120.200 0.036 0.000 2.442 683 E HA 0.219 4.665 4.350 0.159 0.000 0.195 683 E C 0.671 177.287 176.600 0.027 0.000 1.030 683 E CA 0.602 57.019 56.400 0.028 0.000 0.869 683 E CB 0.372 30.086 29.700 0.024 0.000 0.857 683 E HN 0.479 nan 8.360 nan 0.000 0.505 684 D N -1.623 118.796 120.400 0.033 0.000 2.665 684 D HA 0.538 5.273 4.640 0.159 0.000 0.287 684 D C -0.883 175.441 176.300 0.039 0.000 1.266 684 D CA -0.143 53.875 54.000 0.030 0.000 0.830 684 D CB 1.851 42.666 40.800 0.025 0.000 1.356 684 D HN 0.049 nan 8.370 nan 0.000 0.437 685 G N -0.294 108.526 108.800 0.032 0.000 2.325 685 G HA2 0.398 4.453 3.960 0.159 0.000 0.297 685 G HA3 0.398 4.453 3.960 0.159 0.000 0.297 685 G C -2.006 172.906 174.900 0.020 0.000 1.448 685 G CA -0.826 44.298 45.100 0.041 0.000 0.838 685 G HN 0.465 nan 8.290 nan 0.000 0.579 686 L N 1.555 122.788 121.223 0.017 0.000 2.325 686 L HA 0.705 5.140 4.340 0.159 0.000 0.284 686 L C 1.375 178.228 176.870 -0.028 0.000 1.089 686 L CA 0.798 55.629 54.840 -0.016 0.000 0.836 686 L CB 0.733 42.778 42.059 -0.023 0.000 1.184 686 L HN 1.064 nan 8.230 nan 0.000 0.444 687 A N 4.475 127.268 122.820 -0.044 0.000 1.911 687 A HA 0.193 4.609 4.320 0.159 0.000 0.212 687 A C 0.687 178.215 177.584 -0.095 0.000 1.189 687 A CA 0.653 52.661 52.037 -0.047 0.000 0.639 687 A CB 0.044 19.028 19.000 -0.027 0.000 0.839 687 A HN 0.689 nan 8.150 nan 0.000 0.449 688 Q N -1.293 118.406 119.800 -0.169 0.000 2.389 688 Q HA 0.620 5.055 4.340 0.159 0.000 0.277 688 Q C -2.099 173.589 176.000 -0.520 0.000 1.082 688 Q CA -0.538 55.047 55.803 -0.362 0.000 0.810 688 Q CB 2.193 30.697 28.738 -0.391 0.000 1.374 688 Q HN 0.271 nan 8.270 nan 0.000 0.422 689 L N 2.135 122.943 121.223 -0.692 0.000 2.516 689 L HA 0.515 4.950 4.340 0.159 0.000 0.267 689 L C -2.041 174.502 176.870 -0.545 0.000 0.957 689 L CA -0.219 54.302 54.840 -0.531 0.000 0.860 689 L CB 1.416 43.315 42.059 -0.268 0.000 1.265 689 L HN 0.572 nan 8.230 nan 0.000 0.403 690 Y N 3.253 123.505 120.300 -0.080 0.000 2.602 690 Y HA 0.814 5.458 4.550 0.156 0.000 0.342 690 Y C -0.463 175.379 175.900 -0.097 0.000 1.029 690 Y CA -1.352 56.703 58.100 -0.075 0.000 1.080 690 Y CB 2.295 40.718 38.460 -0.061 0.000 1.284 690 Y HN 0.204 nan 8.280 nan 0.000 0.485 691 V N 3.603 123.577 119.914 0.099 0.000 2.443 691 V HA 0.482 4.697 4.120 0.159 0.000 0.293 691 V C -0.785 175.318 176.094 0.016 0.000 1.021 691 V CA -0.687 61.622 62.300 0.016 0.000 0.848 691 V CB 1.258 33.074 31.823 -0.011 0.000 0.998 691 V HN 0.511 nan 8.190 nan 0.000 0.424 692 L N 6.468 127.687 121.223 -0.007 0.000 2.370 692 L HA 0.665 5.100 4.340 0.159 0.000 0.266 692 L C -2.466 174.389 176.870 -0.024 0.000 1.002 692 L CA -2.071 52.754 54.840 -0.024 0.000 0.818 692 L CB 2.185 44.220 42.059 -0.040 0.000 1.325 692 L HN 0.359 nan 8.230 nan 0.000 0.418 696 S N 0.688 116.369 115.700 -0.031 0.000 2.585 696 S HA 0.560 5.125 4.470 0.159 0.000 0.273 696 S C 0.349 174.922 174.600 -0.045 0.000 1.339 696 S CA 0.252 58.425 58.200 -0.044 0.000 1.028 696 S CB 1.039 64.203 63.200 -0.061 0.000 0.906 696 S HN 0.098 nan 8.310 nan 0.000 0.528 697 T N 2.413 116.936 114.554 -0.052 0.000 2.841 697 T HA 0.558 5.003 4.350 0.159 0.000 0.283 697 T C -0.931 173.727 174.700 -0.070 0.000 1.000 697 T CA -0.469 61.601 62.100 -0.050 0.000 0.977 697 T CB 0.759 69.605 68.868 -0.037 0.000 0.979 697 T HN 0.234 nan 8.240 nan 0.000 0.446 698 L N 2.667 123.848 121.223 -0.071 0.000 2.341 698 L HA 0.553 4.988 4.340 0.159 0.000 0.278 698 L C 0.189 177.026 176.870 -0.055 0.000 1.005 698 L CA -0.281 54.508 54.840 -0.086 0.000 0.818 698 L CB 2.089 44.088 42.059 -0.100 0.000 1.259 698 L HN 0.627 nan 8.230 nan 0.000 0.418 699 T N 4.636 119.167 114.554 -0.038 0.000 2.786 699 T HA 0.677 5.123 4.350 0.159 0.000 0.283 699 T C -0.293 174.408 174.700 0.002 0.000 0.992 699 T CA -0.209 61.867 62.100 -0.039 0.000 0.954 699 T CB 0.688 69.558 68.868 0.002 0.000 0.934 699 T HN 0.242 nan 8.240 nan 0.000 0.440 700 I N 3.735 124.264 120.570 -0.070 0.000 2.465 700 I HA 0.403 4.668 4.170 0.159 0.000 0.291 700 I C -0.071 175.999 176.117 -0.077 0.000 1.014 700 I CA -0.918 60.394 61.300 0.020 0.000 1.093 700 I CB 1.545 39.557 38.000 0.020 0.000 1.267 700 I HN 0.557 nan 8.210 nan 0.000 0.431 701 H N 5.134 124.210 119.070 0.008 0.000 2.524 701 H HA 0.562 5.213 4.556 0.159 0.000 0.353 701 H C -1.061 174.273 175.328 0.010 0.000 1.136 701 H CA -0.932 55.120 56.048 0.007 0.000 1.193 701 H CB 3.003 32.768 29.762 0.004 0.000 1.558 701 H HN 0.204 nan 8.280 nan 0.000 0.515 702 V N 2.764 122.749 119.914 0.118 0.000 2.380 702 V HA 0.310 4.525 4.120 0.159 0.000 0.286 702 V C 0.899 177.034 176.094 0.067 0.000 1.015 702 V CA 0.141 62.485 62.300 0.074 0.000 0.834 702 V CB 0.779 32.627 31.823 0.042 0.000 1.009 702 V HN 1.232 nan 8.190 nan 0.000 0.428 703 G N 5.773 114.611 108.800 0.063 0.000 2.651 703 G HA2 -0.285 3.771 3.960 0.159 0.000 0.315 703 G HA3 -0.285 3.771 3.960 0.159 0.000 0.315 703 G C 0.596 175.538 174.900 0.071 0.000 1.258 703 G CA 0.533 45.663 45.100 0.050 0.000 1.002 703 G HN 0.588 nan 8.290 nan 0.000 0.551 704 K N 1.466 121.897 120.400 0.052 0.000 2.469 704 K HA 0.201 4.617 4.320 0.159 0.000 0.201 704 K C 1.191 177.817 176.600 0.044 0.000 1.028 704 K CA 0.039 56.359 56.287 0.055 0.000 1.170 704 K CB 0.228 32.749 32.500 0.034 0.000 0.874 704 K HN 0.550 nan 8.250 nan 0.000 0.507 705 R N 1.272 121.795 120.500 0.038 0.000 2.474 705 R HA 0.274 4.710 4.340 0.159 0.000 0.295 705 R C -0.745 175.537 176.300 -0.031 0.000 0.980 705 R CA -0.349 55.754 56.100 0.005 0.000 0.934 705 R CB 0.971 31.273 30.300 0.004 0.000 1.101 705 R HN -0.162 nan 8.270 nan 0.000 0.469 706 K N 5.889 126.232 120.400 -0.095 0.000 2.482 706 K HA 0.351 4.766 4.320 0.159 0.000 0.251 706 K C -1.206 175.290 176.600 -0.174 0.000 0.936 706 K CA -0.749 55.390 56.287 -0.247 0.000 0.791 706 K CB 1.291 33.629 32.500 -0.271 0.000 1.213 706 K HN 0.681 nan 8.250 nan 0.000 0.428 707 I N -0.035 120.424 120.570 -0.185 0.000 2.608 707 I HA 0.536 4.802 4.170 0.159 0.000 0.295 707 I C -1.123 174.924 176.117 -0.116 0.000 1.049 707 I CA -0.881 60.351 61.300 -0.113 0.000 1.063 707 I CB 2.103 40.065 38.000 -0.064 0.000 1.248 707 I HN 0.413 nan 8.210 nan 0.000 0.424 708 K N 6.427 126.778 120.400 -0.082 0.000 2.358 708 K HA 0.642 5.058 4.320 0.159 0.000 0.260 708 K C -1.678 174.896 176.600 -0.044 0.000 0.956 708 K CA -0.627 55.621 56.287 -0.065 0.000 0.834 708 K CB 1.441 33.907 32.500 -0.057 0.000 1.102 708 K HN 0.790 nan 8.250 nan 0.000 0.431 709 L N 5.691 126.891 121.223 -0.039 0.000 2.337 709 L HA 0.472 4.908 4.340 0.159 0.000 0.269 709 L C 0.081 176.934 176.870 -0.029 0.000 1.018 709 L CA -0.796 54.027 54.840 -0.029 0.000 0.876 709 L CB 1.225 43.270 42.059 -0.023 0.000 1.236 709 L HN 0.550 nan 8.230 nan 0.000 0.436 710 R N 2.571 123.056 120.500 -0.024 0.000 2.652 710 R HA 0.253 4.688 4.340 0.159 0.000 0.272 710 R C -1.418 174.871 176.300 -0.018 0.000 1.162 710 R CA -1.495 54.592 56.100 -0.022 0.000 1.199 710 R CB 0.089 30.378 30.300 -0.018 0.000 1.166 710 R HN 0.188 nan 8.270 nan 0.000 0.597 711 P HA -0.218 nan 4.420 nan 0.000 0.216 711 P C 0.394 177.690 177.300 -0.008 0.000 1.154 711 P CA 1.475 64.567 63.100 -0.012 0.000 0.865 711 P CB 0.206 31.899 31.700 -0.011 0.000 0.789 712 E N -0.310 119.886 120.200 -0.008 0.000 2.070 712 E HA -0.221 4.225 4.350 0.159 0.000 0.197 712 E C 1.955 178.553 176.600 -0.004 0.000 1.004 712 E CA 1.484 57.881 56.400 -0.005 0.000 0.805 712 E CB -0.732 28.965 29.700 -0.006 0.000 0.744 712 E HN 0.341 nan 8.360 nan 0.000 0.451 713 E N 0.136 120.332 120.200 -0.007 0.000 2.106 713 E HA -0.084 4.361 4.350 0.159 0.000 0.192 713 E C 1.974 178.573 176.600 -0.002 0.000 0.984 713 E CA 0.637 57.034 56.400 -0.005 0.000 0.806 713 E CB -0.102 29.592 29.700 -0.010 0.000 0.750 713 E HN 0.209 nan 8.360 nan 0.000 0.458 714 L N 0.685 121.906 121.223 -0.004 0.000 2.201 714 L HA -0.172 4.263 4.340 0.159 0.000 0.212 714 L C 2.261 179.135 176.870 0.006 0.000 1.105 714 L CA 0.926 55.766 54.840 0.000 0.000 0.775 714 L CB -0.376 41.679 42.059 -0.006 0.000 0.913 714 L HN 0.164 nan 8.230 nan 0.000 0.440 715 Q N 0.148 119.951 119.800 0.006 0.000 2.181 715 Q HA -0.201 4.235 4.340 0.159 0.000 0.205 715 Q C 1.927 177.935 176.000 0.014 0.000 0.980 715 Q CA 1.095 56.904 55.803 0.011 0.000 0.862 715 Q CB -0.100 28.642 28.738 0.008 0.000 0.905 715 Q HN 0.427 nan 8.270 nan 0.000 0.429 716 K N 0.440 120.846 120.400 0.011 0.000 2.288 716 K HA -0.055 4.361 4.320 0.159 0.000 0.201 716 K C 1.862 178.472 176.600 0.017 0.000 1.048 716 K CA 1.051 57.346 56.287 0.012 0.000 0.956 716 K CB 0.140 32.644 32.500 0.007 0.000 0.746 716 K HN 0.257 nan 8.250 nan 0.000 0.461 717 V N -1.630 118.295 119.914 0.020 0.000 3.483 717 V HA 0.148 4.363 4.120 0.159 0.000 0.301 717 V C 0.419 176.537 176.094 0.041 0.000 1.389 717 V CA -0.427 61.889 62.300 0.027 0.000 1.101 717 V CB -0.275 31.562 31.823 0.023 0.000 0.971 717 V HN -0.115 nan 8.190 nan 0.000 0.434 718 T N 2.201 116.780 114.554 0.041 0.000 2.901 718 T HA 0.625 5.070 4.350 0.159 0.000 0.301 718 T C 0.445 175.189 174.700 0.072 0.000 1.012 718 T CA 0.856 62.995 62.100 0.063 0.000 1.135 718 T CB 1.045 69.945 68.868 0.053 0.000 0.936 718 T HN 0.898 nan 8.240 nan 0.000 0.539 719 G N 1.382 110.248 108.800 0.110 0.000 2.548 719 G HA2 0.503 4.558 3.960 0.159 0.000 0.301 719 G HA3 0.503 4.558 3.960 0.159 0.000 0.301 719 G C -1.548 173.399 174.900 0.078 0.000 1.349 719 G CA -0.796 44.352 45.100 0.079 0.000 0.792 719 G HN 0.579 nan 8.290 nan 0.000 0.481 720 E N 0.319 120.519 120.200 0.000 0.000 2.354 720 E HA 0.398 4.843 4.350 0.159 0.000 0.269 720 E C 0.850 177.322 176.600 -0.213 0.000 1.036 720 E CA -0.536 55.804 56.400 -0.100 0.000 0.876 720 E CB 0.685 30.331 29.700 -0.089 0.000 1.009 720 E HN 0.536 nan 8.360 nan 0.000 0.416 721 R N 2.936 123.076 120.500 -0.600 0.000 2.537 721 R HA 0.070 4.506 4.340 0.159 0.000 0.281 721 R C 0.716 176.801 176.300 -0.359 0.000 0.988 721 R CA 1.422 56.975 56.100 -0.913 0.000 1.077 721 R CB -0.272 29.221 30.300 -1.344 0.000 0.932 721 R HN 0.827 nan 8.270 nan 0.000 0.409 722 G N 3.155 111.835 108.800 -0.201 0.000 2.195 722 G HA2 -0.251 3.804 3.960 0.159 0.000 0.246 722 G HA3 -0.251 3.804 3.960 0.159 0.000 0.246 722 G C 0.199 175.052 174.900 -0.079 0.000 0.984 722 G CA -0.010 45.012 45.100 -0.131 0.000 0.633 722 G HN 0.590 nan 8.290 nan 0.000 0.525 723 R N 0.164 120.631 120.500 -0.055 0.000 2.726 723 R HA 0.340 4.776 4.340 0.159 0.000 0.272 723 R C 1.962 178.258 176.300 -0.006 0.000 1.097 723 R CA 0.299 56.386 56.100 -0.023 0.000 1.198 723 R CB 0.149 30.445 30.300 -0.007 0.000 1.114 723 R HN 0.615 nan 8.270 nan 0.000 0.550 724 R N -0.125 120.374 120.500 -0.001 0.000 2.240 724 R HA 0.137 4.572 4.340 0.159 0.000 0.203 724 R C 0.640 176.947 176.300 0.012 0.000 1.011 724 R CA 0.649 56.750 56.100 0.001 0.000 1.007 724 R CB 0.007 30.308 30.300 0.001 0.000 0.911 724 R HN 0.781 nan 8.270 nan 0.000 0.468 725 G N 0.088 108.901 108.800 0.021 0.000 2.756 725 G HA2 -0.206 3.849 3.960 0.159 0.000 0.678 725 G HA3 -0.206 3.849 3.960 0.159 0.000 0.678 725 G C -0.861 174.051 174.900 0.020 0.000 1.349 725 G CA -0.335 44.782 45.100 0.028 0.000 0.847 725 G HN 0.161 nan 8.290 nan 0.000 0.548 726 T N 0.996 115.563 114.554 0.021 0.000 2.749 726 T HA 0.492 4.937 4.350 0.159 0.000 0.287 726 T C 0.450 175.158 174.700 0.013 0.000 0.970 726 T CA -0.220 61.889 62.100 0.016 0.000 0.980 726 T CB 1.408 70.286 68.868 0.017 0.000 0.924 726 T HN 0.959 nan 8.240 nan 0.000 0.456 727 L N 5.087 126.317 121.223 0.011 0.000 2.410 727 L HA 0.376 4.811 4.340 0.159 0.000 0.273 727 L C -0.237 176.638 176.870 0.008 0.000 1.144 727 L CA 0.429 55.274 54.840 0.010 0.000 0.863 727 L CB 0.079 42.143 42.059 0.008 0.000 1.140 727 L HN 0.574 nan 8.230 nan 0.000 0.463 728 M N 6.135 125.740 119.600 0.009 0.000 2.114 728 M HA 0.359 4.935 4.480 0.159 0.000 0.332 728 M C -0.070 176.233 176.300 0.006 0.000 1.014 728 M CA -0.491 54.813 55.300 0.006 0.000 0.956 728 M CB 1.183 33.787 32.600 0.007 0.000 1.551 728 M HN 0.590 nan 8.290 nan 0.000 0.427 729 R N 1.181 121.684 120.500 0.004 0.000 2.538 729 R HA 0.154 4.590 4.340 0.159 0.000 0.282 729 R C 1.041 177.344 176.300 0.004 0.000 1.009 729 R CA 1.797 57.900 56.100 0.004 0.000 1.063 729 R CB 0.261 30.563 30.300 0.003 0.000 0.945 729 R HN 1.050 nan 8.270 nan 0.000 0.414 730 G N 3.315 112.118 108.800 0.006 0.000 2.179 730 G HA2 -0.284 3.771 3.960 0.159 0.000 0.260 730 G HA3 -0.284 3.771 3.960 0.159 0.000 0.260 730 G C 0.053 174.959 174.900 0.010 0.000 0.977 730 G CA 0.183 45.287 45.100 0.007 0.000 0.641 730 G HN 0.532 nan 8.290 nan 0.000 0.533 731 L N 1.598 122.827 121.223 0.010 0.000 2.583 731 L HA 0.526 4.962 4.340 0.159 0.000 0.239 731 L C 0.506 177.386 176.870 0.018 0.000 1.347 731 L CA 0.207 55.056 54.840 0.015 0.000 1.246 731 L CB -0.188 41.880 42.059 0.015 0.000 1.496 731 L HN 0.407 nan 8.230 nan 0.000 0.413 732 Q N 1.423 121.233 119.800 0.018 0.000 2.397 732 Q HA 0.525 4.960 4.340 0.159 0.000 0.275 732 Q C -0.349 175.662 176.000 0.019 0.000 1.090 732 Q CA -1.029 54.784 55.803 0.017 0.000 0.809 732 Q CB 2.104 30.850 28.738 0.013 0.000 1.362 732 Q HN 0.222 nan 8.270 nan 0.000 0.431 733 R N 0.788 121.299 120.500 0.018 0.000 3.336 733 R HA -0.190 4.246 4.340 0.159 0.000 0.260 733 R C -0.493 175.823 176.300 0.028 0.000 1.032 733 R CA 0.181 56.292 56.100 0.018 0.000 0.693 733 R CB -2.028 28.281 30.300 0.015 0.000 1.134 733 R HN 0.605 nan 8.270 nan 0.000 0.433 734 I N 1.627 122.218 120.570 0.035 0.000 2.826 734 I HA -0.146 4.119 4.170 0.159 0.000 0.295 734 I C 1.504 177.651 176.117 0.050 0.000 1.213 734 I CA 1.019 62.351 61.300 0.053 0.000 1.436 734 I CB 0.333 38.371 38.000 0.065 0.000 1.348 734 I HN 0.292 nan 8.210 nan 0.000 0.570 735 D N 4.563 124.999 120.400 0.059 0.000 2.474 735 D HA 0.126 4.862 4.640 0.159 0.000 0.213 735 D C 0.454 176.771 176.300 0.027 0.000 1.120 735 D CA -0.313 53.710 54.000 0.037 0.000 0.836 735 D CB 0.435 41.249 40.800 0.023 0.000 1.019 735 D HN 0.397 nan 8.370 nan 0.000 0.507 736 R N 0.285 120.820 120.500 0.059 0.000 2.584 736 R HA 0.607 5.043 4.340 0.159 0.000 0.276 736 R C -2.221 174.152 176.300 0.120 0.000 1.046 736 R CA -0.739 55.374 56.100 0.021 0.000 0.906 736 R CB 2.163 32.353 30.300 -0.183 0.000 1.215 736 R HN -0.060 nan 8.270 nan 0.000 0.449 737 V N 3.208 123.171 119.914 0.081 0.000 2.638 737 V HA 0.417 4.632 4.120 0.159 0.000 0.306 737 V C -0.946 175.161 176.094 0.021 0.000 1.052 737 V CA -0.810 61.537 62.300 0.077 0.000 0.885 737 V CB 2.065 33.930 31.823 0.069 0.000 0.999 737 V HN 0.795 nan 8.190 nan 0.000 0.424 738 E N 4.563 124.773 120.200 0.016 0.000 2.191 738 E HA 0.617 5.063 4.350 0.159 0.000 0.263 738 E C -1.256 175.302 176.600 -0.070 0.000 0.881 738 E CA -0.413 55.976 56.400 -0.018 0.000 0.757 738 E CB 2.537 32.251 29.700 0.024 0.000 1.147 738 E HN 0.566 nan 8.360 nan 0.000 0.414 739 I N 2.811 123.315 120.570 -0.110 0.000 2.362 739 I HA 0.250 4.515 4.170 0.159 0.000 0.289 739 I C -0.583 175.480 176.117 -0.090 0.000 0.994 739 I CA -0.675 60.538 61.300 -0.145 0.000 1.158 739 I CB 1.197 39.054 38.000 -0.238 0.000 1.315 739 I HN 0.331 nan 8.210 nan 0.000 0.451 740 D N 5.548 125.904 120.400 -0.072 0.000 2.349 740 D HA 0.277 5.012 4.640 0.159 0.000 0.232 740 D C -0.470 175.800 176.300 -0.050 0.000 1.071 740 D CA -0.065 53.906 54.000 -0.049 0.000 0.832 740 D CB 1.953 42.732 40.800 -0.035 0.000 1.086 740 D HN 0.510 nan 8.370 nan 0.000 0.504 741 S N 1.910 117.583 115.700 -0.044 0.000 2.745 741 S HA 0.621 5.186 4.470 0.159 0.000 0.283 741 S C -2.266 172.317 174.600 -0.028 0.000 1.170 741 S CA -1.106 57.070 58.200 -0.040 0.000 1.119 741 S CB 1.524 64.696 63.200 -0.048 0.000 1.035 741 S HN 0.071 nan 8.310 nan 0.000 0.483 742 P HA 0.000 nan 4.420 nan 0.000 0.216 742 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 742 P CB 0.000 31.691 31.700 -0.015 0.000 0.726