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_B 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 AQLYVLPPQS 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 -0.001 0.000 1.055 497 S CA 0.000 58.205 58.200 0.009 0.000 1.107 497 S CB 0.000 63.205 63.200 0.009 0.000 0.593 498 E N 2.419 122.614 120.200 -0.009 0.000 2.418 498 E HA 0.361 4.706 4.350 -0.008 0.000 0.261 498 E C -2.467 174.104 176.600 -0.049 0.000 1.070 498 E CA -1.461 54.920 56.400 -0.031 0.000 0.931 498 E CB -0.186 29.497 29.700 -0.028 0.000 0.954 498 E HN 0.205 nan 8.360 nan 0.000 0.439 499 P HA 0.004 nan 4.420 nan 0.000 0.271 499 P C -0.527 176.693 177.300 -0.133 0.000 1.216 499 P CA -0.191 62.764 63.100 -0.243 0.000 0.771 499 P CB 1.032 32.351 31.700 -0.635 0.000 0.864 500 V N 0.073 120.012 119.914 0.043 0.000 2.962 500 V HA 0.723 4.838 4.120 -0.008 0.000 0.313 500 V C -0.457 175.770 176.094 0.222 0.000 1.099 500 V CA -0.704 61.658 62.300 0.103 0.000 0.971 500 V CB 1.966 33.839 31.823 0.082 0.000 1.028 500 V HN 0.414 nan 8.190 nan 0.000 0.430 501 T N 5.202 119.861 114.554 0.175 0.000 2.786 501 T HA 0.660 5.005 4.350 -0.008 0.000 0.283 501 T C -0.458 174.321 174.700 0.133 0.000 0.992 501 T CA -0.228 61.968 62.100 0.161 0.000 0.954 501 T CB 0.980 69.943 68.868 0.160 0.000 0.934 501 T HN 0.596 nan 8.240 nan 0.000 0.440 502 I N 3.877 124.523 120.570 0.126 0.000 2.331 502 I HA 0.420 4.585 4.170 -0.008 0.000 0.292 502 I C -0.036 176.182 176.117 0.169 0.000 0.998 502 I CA -0.972 60.413 61.300 0.141 0.000 1.267 502 I CB 1.067 39.145 38.000 0.130 0.000 1.386 502 I HN 0.305 nan 8.210 nan 0.000 0.476 503 V N 6.953 126.982 119.914 0.192 0.000 2.448 503 V HA 0.433 4.548 4.120 -0.008 0.000 0.295 503 V C -0.271 175.953 176.094 0.217 0.000 1.025 503 V CA -0.776 61.662 62.300 0.231 0.000 0.859 503 V CB 2.221 34.208 31.823 0.274 0.000 0.988 503 V HN 0.523 nan 8.190 nan 0.000 0.431 504 L N 5.034 126.352 121.223 0.159 0.000 2.322 504 L HA 0.793 5.128 4.340 -0.008 0.000 0.281 504 L C 0.366 177.271 176.870 0.059 0.000 1.014 504 L CA 0.348 55.270 54.840 0.136 0.000 0.815 504 L CB 2.028 44.167 42.059 0.134 0.000 1.247 504 L HN 0.821 nan 8.230 nan 0.000 0.421 505 S N 3.217 119.005 115.700 0.147 0.000 2.687 505 S HA 0.343 4.808 4.470 -0.008 0.000 0.283 505 S C 0.677 175.273 174.600 -0.007 0.000 1.170 505 S CA -0.547 57.721 58.200 0.114 0.000 1.008 505 S CB 1.263 64.635 63.200 0.286 0.000 1.026 505 S HN 0.715 nan 8.310 nan 0.000 0.541 506 Q N 0.477 120.228 119.800 -0.083 0.000 2.181 506 Q HA -0.033 4.302 4.340 -0.008 0.000 0.205 506 Q C 1.449 177.432 176.000 -0.028 0.000 0.980 506 Q CA 1.593 57.347 55.803 -0.082 0.000 0.862 506 Q CB -0.366 28.308 28.738 -0.107 0.000 0.905 506 Q HN 0.759 nan 8.270 nan 0.000 0.429 507 M N -1.097 118.506 119.600 0.005 0.000 2.505 507 M HA 0.167 4.642 4.480 -0.008 0.000 0.230 507 M C 0.502 176.923 176.300 0.201 0.000 1.153 507 M CA 0.537 55.870 55.300 0.056 0.000 0.997 507 M CB 0.572 33.163 32.600 -0.016 0.000 1.606 507 M HN 0.298 nan 8.290 nan 0.000 0.481 508 G N 0.415 109.316 108.800 0.170 0.000 2.149 508 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.235 508 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.235 508 G C -0.802 174.220 174.900 0.203 0.000 1.018 508 G CA -0.460 44.715 45.100 0.125 0.000 0.728 508 G HN 0.466 nan 8.290 nan 0.000 0.508 509 W N -0.983 120.298 121.300 -0.032 0.000 2.438 509 W HA 0.724 5.378 4.660 -0.009 0.000 0.324 509 W C 0.237 176.757 176.519 0.002 0.000 1.119 509 W CA -0.898 56.434 57.345 -0.021 0.000 1.221 509 W CB 1.625 31.095 29.460 0.016 0.000 1.253 509 W HN 0.344 nan 8.180 nan 0.000 0.555 510 V N 4.936 124.932 119.914 0.138 0.000 2.823 510 V HA 0.829 4.944 4.120 -0.008 0.000 0.312 510 V C -0.663 175.499 176.094 0.114 0.000 1.072 510 V CA -1.060 61.311 62.300 0.118 0.000 0.937 510 V CB 1.700 33.549 31.823 0.044 0.000 1.013 510 V HN 0.697 nan 8.190 nan 0.000 0.430 511 R N 2.853 123.429 120.500 0.128 0.000 2.734 511 R HA 0.703 5.038 4.340 -0.008 0.000 0.271 511 R C -1.498 174.865 176.300 0.105 0.000 1.021 511 R CA -0.649 55.509 56.100 0.097 0.000 0.893 511 R CB 1.708 32.053 30.300 0.076 0.000 1.244 511 R HN 0.589 nan 8.270 nan 0.000 0.464 512 S N 0.135 115.884 115.700 0.082 0.000 2.478 512 S HA 0.725 5.190 4.470 -0.008 0.000 0.312 512 S C -0.967 173.672 174.600 0.065 0.000 1.094 512 S CA -0.439 57.811 58.200 0.082 0.000 1.081 512 S CB 1.362 64.606 63.200 0.073 0.000 1.007 512 S HN 0.743 nan 8.310 nan 0.000 0.475 513 A N 4.682 127.546 122.820 0.072 0.000 2.317 513 A HA 0.652 4.967 4.320 -0.008 0.000 0.327 513 A C -0.476 177.138 177.584 0.050 0.000 1.178 513 A CA -0.826 51.245 52.037 0.057 0.000 0.817 513 A CB 0.621 19.660 19.000 0.065 0.000 1.189 513 A HN 0.834 nan 8.150 nan 0.000 0.489 514 K N 1.341 121.757 120.400 0.027 0.000 2.350 514 K HA 0.492 4.807 4.320 -0.008 0.000 0.279 514 K C 0.713 177.310 176.600 -0.006 0.000 1.027 514 K CA 1.093 57.383 56.287 0.006 0.000 0.969 514 K CB 0.654 33.152 32.500 -0.004 0.000 0.954 514 K HN 1.557 nan 8.250 nan 0.000 0.474 515 G N 1.578 110.345 108.800 -0.055 0.000 2.796 515 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.571 515 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.571 515 G C -0.338 174.559 174.900 -0.005 0.000 1.370 515 G CA -0.759 44.273 45.100 -0.114 0.000 0.856 515 G HN 0.767 nan 8.290 nan 0.000 0.538 516 H N -0.155 118.923 119.070 0.013 0.000 2.594 516 H HA 0.269 4.821 4.556 -0.008 0.000 0.279 516 H C 0.813 176.148 175.328 0.012 0.000 1.042 516 H CA 0.501 56.557 56.048 0.015 0.000 1.177 516 H CB 0.838 30.606 29.762 0.010 0.000 1.524 516 H HN 0.415 nan 8.280 nan 0.000 0.537 517 D N 1.389 121.854 120.400 0.109 0.000 3.058 517 D HA 0.102 4.737 4.640 -0.008 0.000 0.272 517 D C 0.157 176.483 176.300 0.044 0.000 1.350 517 D CA -0.325 53.713 54.000 0.062 0.000 0.863 517 D CB -0.584 40.239 40.800 0.037 0.000 1.064 517 D HN 0.397 nan 8.370 nan 0.000 0.488 518 I N -2.184 118.418 120.570 0.053 0.000 2.648 518 I HA 0.537 4.702 4.170 -0.008 0.000 0.304 518 I C -0.580 175.547 176.117 0.017 0.000 1.009 518 I CA -0.823 60.500 61.300 0.038 0.000 1.114 518 I CB 2.107 40.140 38.000 0.054 0.000 1.293 518 I HN -0.327 nan 8.210 nan 0.000 0.449 519 D N 4.496 124.897 120.400 0.001 0.000 2.518 519 D HA 0.481 5.116 4.640 -0.008 0.000 0.230 519 D C 0.965 177.242 176.300 -0.038 0.000 1.138 519 D CA 0.057 54.037 54.000 -0.034 0.000 0.964 519 D CB 1.225 42.005 40.800 -0.033 0.000 1.011 519 D HN 0.734 nan 8.370 nan 0.000 0.517 520 A N 4.082 126.876 122.820 -0.044 0.000 1.892 520 A HA -0.091 4.224 4.320 -0.008 0.000 0.218 520 A C -0.414 177.156 177.584 -0.022 0.000 1.188 520 A CA 1.071 53.133 52.037 0.041 0.000 0.631 520 A CB -1.163 17.968 19.000 0.219 0.000 0.822 520 A HN 0.458 nan 8.150 nan 0.000 0.447 521 P HA -0.047 nan 4.420 nan 0.000 0.220 521 P C 1.339 178.639 177.300 -0.000 0.000 1.148 521 P CA 1.590 64.426 63.100 -0.439 0.000 0.803 521 P CB -0.258 31.070 31.700 -0.619 0.000 0.782 522 G N -1.405 107.392 108.800 -0.004 0.000 2.985 522 G HA2 0.092 4.047 3.960 -0.008 0.000 0.209 522 G HA3 0.092 4.047 3.960 -0.008 0.000 0.209 522 G C 0.454 175.407 174.900 0.089 0.000 1.165 522 G CA -0.139 44.988 45.100 0.044 0.000 0.776 522 G HN 0.189 nan 8.290 nan 0.000 0.541 523 L N 0.325 121.628 121.223 0.133 0.000 2.476 523 L HA 0.201 4.536 4.340 -0.008 0.000 0.255 523 L C 0.139 176.978 176.870 -0.052 0.000 1.218 523 L CA -0.825 54.008 54.840 -0.012 0.000 0.819 523 L CB 0.286 42.260 42.059 -0.143 0.000 1.119 523 L HN -0.011 nan 8.230 nan 0.000 0.485 524 N N 0.159 118.758 118.700 -0.167 0.000 2.514 524 N HA 0.279 5.014 4.740 -0.008 0.000 0.277 524 N C -1.185 174.119 175.510 -0.343 0.000 1.126 524 N CA 0.061 53.039 53.050 -0.121 0.000 0.978 524 N CB 0.756 39.198 38.487 -0.076 0.000 1.106 524 N HN 0.248 nan 8.380 nan 0.000 0.461 525 Y N -0.077 120.213 120.300 -0.018 0.000 2.499 525 Y HA 0.257 4.802 4.550 -0.008 0.000 0.347 525 Y C 0.623 176.459 175.900 -0.107 0.000 0.987 525 Y CA -1.139 56.927 58.100 -0.057 0.000 1.044 525 Y CB 1.458 39.895 38.460 -0.039 0.000 1.245 525 Y HN 0.358 nan 8.280 nan 0.000 0.461 526 K N 1.040 121.407 120.400 -0.055 0.000 2.230 526 K HA 0.640 4.955 4.320 -0.008 0.000 0.253 526 K C -0.114 176.425 176.600 -0.102 0.000 1.008 526 K CA -0.502 55.697 56.287 -0.146 0.000 0.910 526 K CB 0.460 32.752 32.500 -0.346 0.000 0.994 526 K HN 0.679 nan 8.250 nan 0.000 0.495 527 A N 0.987 123.750 122.820 -0.094 0.000 2.566 527 A HA 0.325 4.640 4.320 -0.008 0.000 0.245 527 A C 1.353 178.888 177.584 -0.082 0.000 1.056 527 A CA 0.569 52.566 52.037 -0.067 0.000 0.757 527 A CB -1.312 17.656 19.000 -0.054 0.000 0.979 527 A HN 1.260 nan 8.150 nan 0.000 0.508 528 G N 1.600 110.363 108.800 -0.063 0.000 2.179 528 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.260 528 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.260 528 G C -0.002 174.847 174.900 -0.084 0.000 0.977 528 G CA 0.590 45.650 45.100 -0.066 0.000 0.641 528 G HN 1.040 nan 8.290 nan 0.000 0.533 529 D N 0.220 120.564 120.400 -0.094 0.000 2.299 529 D HA 0.789 5.424 4.640 -0.008 0.000 0.243 529 D C 0.366 176.576 176.300 -0.150 0.000 0.982 529 D CA 0.456 54.389 54.000 -0.110 0.000 0.924 529 D CB 1.908 42.628 40.800 -0.133 0.000 1.238 529 D HN 0.729 nan 8.370 nan 0.000 0.484 530 S N 0.375 115.892 115.700 -0.306 0.000 2.672 530 S HA 0.417 4.882 4.470 -0.008 0.000 0.271 530 S C -0.725 173.382 174.600 -0.821 0.000 1.171 530 S CA -0.967 56.819 58.200 -0.690 0.000 0.817 530 S CB 0.330 63.327 63.200 -0.339 0.000 1.150 530 S HN 0.340 nan 8.310 nan 0.000 0.478 531 F N 2.089 121.398 119.950 -1.069 0.000 2.607 531 F HA 0.394 4.915 4.527 -0.009 0.000 0.374 531 F C 1.183 176.875 175.800 -0.180 0.000 1.104 531 F CA 0.758 58.489 58.000 -0.448 0.000 1.296 531 F CB 0.732 39.613 39.000 -0.199 0.000 1.085 531 F HN 0.921 nan 8.300 nan 0.000 0.584 532 K N 3.850 123.687 120.400 -0.940 0.000 2.410 532 K HA 0.615 4.929 4.320 -0.008 0.000 0.204 532 K C -0.743 175.208 176.600 -1.082 0.000 1.268 532 K CA 0.496 56.332 56.287 -0.752 0.000 0.896 532 K CB 0.633 32.928 32.500 -0.342 0.000 1.401 532 K HN 0.724 nan 8.250 nan 0.000 0.479 533 A N 0.199 122.342 122.820 -1.128 0.000 2.608 533 A HA 0.741 5.056 4.320 -0.008 0.000 0.292 533 A C -1.844 175.648 177.584 -0.154 0.000 1.066 533 A CA -0.473 51.244 52.037 -0.535 0.000 0.676 533 A CB 1.567 20.468 19.000 -0.165 0.000 1.277 533 A HN 0.242 nan 8.150 nan 0.000 0.413 534 A N -0.052 122.869 122.820 0.169 0.000 2.498 534 A HA 0.903 5.218 4.320 -0.008 0.000 0.298 534 A C -0.515 177.141 177.584 0.121 0.000 1.075 534 A CA -0.043 52.125 52.037 0.219 0.000 0.714 534 A CB 1.432 20.641 19.000 0.349 0.000 1.299 534 A HN 2.344 nan 8.150 nan 0.000 0.407 535 V N -1.342 118.620 119.914 0.079 0.000 2.962 535 V HA 0.799 4.914 4.120 -0.008 0.000 0.313 535 V C -0.841 175.256 176.094 0.005 0.000 1.099 535 V CA -1.039 61.273 62.300 0.019 0.000 0.971 535 V CB 1.767 33.580 31.823 -0.015 0.000 1.028 535 V HN 0.846 nan 8.190 nan 0.000 0.430 536 K N 1.600 121.958 120.400 -0.071 0.000 2.316 536 K HA 0.910 5.225 4.320 -0.008 0.000 0.251 536 K C -0.012 176.516 176.600 -0.119 0.000 0.934 536 K CA -0.158 56.040 56.287 -0.147 0.000 0.802 536 K CB 2.271 34.494 32.500 -0.462 0.000 1.171 536 K HN 1.308 nan 8.250 nan 0.000 0.426 537 G N 1.365 110.211 108.800 0.076 0.000 2.450 537 G HA2 0.212 4.167 3.960 -0.008 0.000 0.273 537 G HA3 0.212 4.167 3.960 -0.008 0.000 0.273 537 G C -1.569 173.450 174.900 0.199 0.000 1.221 537 G CA -0.708 44.452 45.100 0.101 0.000 0.900 537 G HN 0.335 nan 8.290 nan 0.000 0.483 538 K N 0.188 120.645 120.400 0.094 0.000 2.208 538 K HA 0.547 4.862 4.320 -0.008 0.000 0.247 538 K C 0.832 177.464 176.600 0.054 0.000 0.953 538 K CA -0.652 55.675 56.287 0.067 0.000 0.837 538 K CB 2.047 34.573 32.500 0.043 0.000 1.131 538 K HN 0.265 nan 8.250 nan 0.000 0.431 539 S N 1.418 117.142 115.700 0.041 0.000 2.440 539 S HA -0.135 4.330 4.470 -0.008 0.000 0.238 539 S C 1.149 175.775 174.600 0.043 0.000 1.010 539 S CA 1.335 59.560 58.200 0.041 0.000 0.972 539 S CB -0.289 62.928 63.200 0.028 0.000 0.774 539 S HN 0.653 nan 8.310 nan 0.000 0.501 540 N N 1.718 120.441 118.700 0.039 0.000 2.295 540 N HA -0.007 4.728 4.740 -0.008 0.000 0.221 540 N C -0.118 175.422 175.510 0.050 0.000 1.129 540 N CA -0.268 52.806 53.050 0.040 0.000 0.836 540 N CB -0.104 38.401 38.487 0.031 0.000 1.040 540 N HN 0.617 nan 8.380 nan 0.000 0.494 541 Q N -0.228 119.606 119.800 0.058 0.000 2.397 541 Q HA 0.601 4.936 4.340 -0.008 0.000 0.275 541 Q C -3.152 172.912 176.000 0.106 0.000 1.090 541 Q CA -1.945 53.904 55.803 0.076 0.000 0.809 541 Q CB 2.762 31.526 28.738 0.043 0.000 1.362 541 Q HN -0.105 nan 8.270 nan 0.000 0.431 542 P HA 0.057 nan 4.420 nan 0.000 0.274 542 P C -0.784 176.638 177.300 0.203 0.000 1.231 542 P CA -0.403 62.799 63.100 0.169 0.000 0.790 542 P CB 1.277 33.078 31.700 0.168 0.000 0.951 543 V N 2.990 122.981 119.914 0.128 0.000 2.472 543 V HA 0.369 4.484 4.120 -0.008 0.000 0.290 543 V C -0.538 175.502 176.094 -0.090 0.000 1.037 543 V CA -0.680 61.635 62.300 0.025 0.000 0.908 543 V CB 1.734 33.522 31.823 -0.058 0.000 0.985 543 V HN 0.239 nan 8.190 nan 0.000 0.454 544 V N 7.010 126.809 119.914 -0.193 0.000 2.628 544 V HA 0.622 4.737 4.120 -0.008 0.000 0.306 544 V C -0.783 175.025 176.094 -0.477 0.000 1.045 544 V CA -0.468 61.714 62.300 -0.197 0.000 0.905 544 V CB 1.820 33.553 31.823 -0.150 0.000 0.997 544 V HN 0.795 nan 8.190 nan 0.000 0.436 545 F N 2.589 122.634 119.950 0.158 0.000 2.532 545 F HA 0.725 5.247 4.527 -0.008 0.000 0.321 545 F C -0.151 175.792 175.800 0.238 0.000 1.089 545 F CA -0.922 57.180 58.000 0.169 0.000 0.926 545 F CB 2.136 41.198 39.000 0.104 0.000 1.168 545 F HN 0.122 nan 8.300 nan 0.000 0.459 546 V N 2.039 122.186 119.914 0.389 0.000 2.540 546 V HA 0.337 4.452 4.120 -0.008 0.000 0.302 546 V C -0.724 175.569 176.094 0.332 0.000 1.035 546 V CA -0.788 61.713 62.300 0.335 0.000 0.873 546 V CB 1.718 33.693 31.823 0.254 0.000 0.992 546 V HN 0.778 nan 8.190 nan 0.000 0.428 547 D N 2.727 123.322 120.400 0.324 0.000 2.432 547 D HA 0.204 4.839 4.640 -0.008 0.000 0.258 547 D C 1.266 177.677 176.300 0.184 0.000 1.146 547 D CA -0.019 54.121 54.000 0.234 0.000 1.015 547 D CB 1.140 42.094 40.800 0.257 0.000 1.107 547 D HN 0.430 nan 8.370 nan 0.000 0.529 548 S N -1.677 114.101 115.700 0.131 0.000 2.507 548 S HA -0.142 4.323 4.470 -0.008 0.000 0.235 548 S C 1.516 176.183 174.600 0.112 0.000 0.988 548 S CA 1.099 59.373 58.200 0.123 0.000 0.944 548 S CB -1.136 62.121 63.200 0.095 0.000 0.762 548 S HN 0.723 nan 8.310 nan 0.000 0.526 549 T N -3.392 111.224 114.554 0.104 0.000 3.069 549 T HA 0.534 4.879 4.350 -0.008 0.000 0.252 549 T C 1.413 176.154 174.700 0.069 0.000 1.053 549 T CA 0.480 62.623 62.100 0.072 0.000 0.964 549 T CB 0.011 68.917 68.868 0.062 0.000 1.005 549 T HN 1.120 nan 8.240 nan 0.000 0.532 550 G N 1.697 110.555 108.800 0.095 0.000 2.141 550 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.231 550 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.231 550 G C 0.036 174.970 174.900 0.056 0.000 0.984 550 G CA -0.403 44.745 45.100 0.080 0.000 0.660 550 G HN 0.659 nan 8.290 nan 0.000 0.525 551 R N 0.601 121.133 120.500 0.053 0.000 2.459 551 R HA 0.592 4.927 4.340 -0.008 0.000 0.281 551 R C 0.500 176.747 176.300 -0.088 0.000 1.050 551 R CA 0.434 56.492 56.100 -0.071 0.000 1.055 551 R CB 1.245 31.469 30.300 -0.127 0.000 1.045 551 R HN 0.506 nan 8.270 nan 0.000 0.495 552 S N 1.388 116.934 115.700 -0.256 0.000 2.566 552 S HA 0.656 5.121 4.470 -0.008 0.000 0.298 552 S C -1.200 173.186 174.600 -0.356 0.000 1.083 552 S CA -0.817 57.302 58.200 -0.135 0.000 0.978 552 S CB 1.182 64.351 63.200 -0.052 0.000 1.073 552 S HN 0.483 nan 8.310 nan 0.000 0.491 553 Y N -0.488 119.861 120.300 0.082 0.000 2.534 553 Y HA 0.751 5.295 4.550 -0.009 0.000 0.345 553 Y C 0.023 175.989 175.900 0.110 0.000 1.031 553 Y CA -0.974 57.185 58.100 0.099 0.000 1.022 553 Y CB 2.043 40.588 38.460 0.143 0.000 1.292 553 Y HN 1.086 nan 8.280 nan 0.000 0.459 554 A N 3.146 126.101 122.820 0.225 0.000 2.350 554 A HA 0.926 5.241 4.320 -0.008 0.000 0.324 554 A C -1.168 176.536 177.584 0.200 0.000 1.118 554 A CA -0.695 51.438 52.037 0.161 0.000 0.783 554 A CB 0.831 19.859 19.000 0.048 0.000 1.236 554 A HN 0.709 nan 8.150 nan 0.000 0.457 555 I N 1.117 121.816 120.570 0.216 0.000 2.647 555 I HA 0.246 4.411 4.170 -0.008 0.000 0.295 555 I C -1.030 175.175 176.117 0.146 0.000 1.078 555 I CA -0.772 60.643 61.300 0.192 0.000 1.048 555 I CB 2.247 40.410 38.000 0.271 0.000 1.239 555 I HN 0.638 nan 8.210 nan 0.000 0.421 556 D N 7.463 127.927 120.400 0.107 0.000 2.343 556 D HA 0.176 4.811 4.640 -0.008 0.000 0.255 556 D C -1.769 174.583 176.300 0.087 0.000 1.187 556 D CA -1.990 52.062 54.000 0.087 0.000 0.875 556 D CB 1.811 42.650 40.800 0.064 0.000 1.136 556 D HN 0.154 nan 8.370 nan 0.000 0.469 557 P HA -0.110 nan 4.420 nan 0.000 0.218 557 P C 1.676 179.014 177.300 0.063 0.000 1.146 557 P CA 0.581 63.732 63.100 0.084 0.000 0.813 557 P CB 0.200 31.947 31.700 0.078 0.000 0.778 558 I N -0.362 120.239 120.570 0.052 0.000 2.700 558 I HA -0.178 3.987 4.170 -0.008 0.000 0.261 558 I C 1.398 177.535 176.117 0.033 0.000 1.219 558 I CA 1.666 62.989 61.300 0.038 0.000 1.463 558 I CB -0.191 37.828 38.000 0.032 0.000 1.092 558 I HN 0.085 nan 8.210 nan 0.000 0.452 559 T N -1.828 112.749 114.554 0.037 0.000 3.107 559 T HA 0.231 4.576 4.350 -0.008 0.000 0.249 559 T C 0.651 175.363 174.700 0.020 0.000 1.096 559 T CA -0.215 61.900 62.100 0.025 0.000 1.012 559 T CB -0.266 68.617 68.868 0.025 0.000 0.977 559 T HN 0.102 nan 8.240 nan 0.000 0.527 560 L N 2.599 123.843 121.223 0.034 0.000 2.379 560 L HA 0.503 4.838 4.340 -0.008 0.000 0.269 560 L C -1.935 174.950 176.870 0.026 0.000 1.084 560 L CA -2.563 52.297 54.840 0.033 0.000 0.802 560 L CB 0.818 42.917 42.059 0.066 0.000 1.175 560 L HN 0.044 nan 8.230 nan 0.000 0.448 561 P HA 0.097 nan 4.420 nan 0.000 0.276 561 P C -0.579 176.740 177.300 0.031 0.000 1.252 561 P CA -0.487 62.625 63.100 0.020 0.000 0.802 561 P CB 1.193 32.902 31.700 0.015 0.000 1.035 562 S N -0.105 115.611 115.700 0.026 0.000 2.562 562 S HA 0.255 4.719 4.470 -0.008 0.000 0.281 562 S C 1.555 176.170 174.600 0.025 0.000 1.333 562 S CA -0.008 58.207 58.200 0.025 0.000 1.052 562 S CB -0.133 63.077 63.200 0.017 0.000 0.884 562 S HN 0.504 nan 8.310 nan 0.000 0.506 563 A N 4.869 127.703 122.820 0.024 0.000 2.209 563 A HA 0.040 4.355 4.320 -0.008 0.000 0.212 563 A C 1.977 179.556 177.584 -0.009 0.000 1.158 563 A CA 0.608 52.652 52.037 0.011 0.000 0.742 563 A CB -0.226 18.788 19.000 0.023 0.000 0.790 563 A HN 0.888 nan 8.150 nan 0.000 0.472 564 R N -0.443 120.057 120.500 -0.000 0.000 2.285 564 R HA 0.005 4.340 4.340 -0.008 0.000 0.213 564 R C 1.215 177.511 176.300 -0.008 0.000 1.068 564 R CA 0.584 56.681 56.100 -0.005 0.000 1.004 564 R CB -0.012 30.289 30.300 0.001 0.000 0.873 564 R HN 0.499 nan 8.270 nan 0.000 0.467 565 G N -0.406 108.394 108.800 -0.000 0.000 2.938 565 G HA2 0.023 3.978 3.960 -0.008 0.000 0.258 565 G HA3 0.023 3.978 3.960 -0.008 0.000 0.258 565 G C 0.367 175.268 174.900 0.003 0.000 1.356 565 G CA -0.397 44.708 45.100 0.008 0.000 1.052 565 G HN 0.032 nan 8.290 nan 0.000 0.550 566 Q N -0.467 119.358 119.800 0.041 0.000 2.331 566 Q HA 0.288 4.623 4.340 -0.008 0.000 0.203 566 Q C 1.016 177.119 176.000 0.172 0.000 0.944 566 Q CA 1.308 57.143 55.803 0.054 0.000 0.892 566 Q CB -0.365 28.416 28.738 0.072 0.000 0.983 566 Q HN 1.874 nan 8.270 nan 0.000 0.482 567 G N 1.277 110.190 108.800 0.188 0.000 2.582 567 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.222 567 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.222 567 G C -1.309 173.718 174.900 0.211 0.000 1.311 567 G CA -0.195 45.029 45.100 0.206 0.000 0.915 567 G HN 0.688 nan 8.290 nan 0.000 0.528 568 E N -0.615 119.578 120.200 -0.011 0.000 2.366 568 E HA 0.670 5.015 4.350 -0.008 0.000 0.278 568 E C -3.120 172.984 176.600 -0.827 0.000 0.923 568 E CA -2.186 53.925 56.400 -0.481 0.000 0.761 568 E CB 3.252 32.778 29.700 -0.291 0.000 1.231 568 E HN 0.505 nan 8.360 nan 0.000 0.443 569 P HA 0.076 nan 4.420 nan 0.000 0.276 569 P C 0.641 177.591 177.300 -0.583 0.000 1.230 569 P CA -0.296 62.080 63.100 -1.207 0.000 0.776 569 P CB 1.133 32.181 31.700 -1.088 0.000 0.888 570 L N 2.251 123.211 121.223 -0.439 0.000 2.191 570 L HA -0.152 4.183 4.340 -0.008 0.000 0.212 570 L C 2.401 179.062 176.870 -0.349 0.000 1.103 570 L CA 2.051 56.644 54.840 -0.412 0.000 0.769 570 L CB -1.069 40.694 42.059 -0.493 0.000 0.908 570 L HN 0.467 nan 8.230 nan 0.000 0.438 571 T N -3.937 110.443 114.554 -0.291 0.000 2.977 571 T HA -0.104 4.241 4.350 -0.008 0.000 0.271 571 T C 1.735 176.314 174.700 -0.202 0.000 1.105 571 T CA 0.956 62.925 62.100 -0.217 0.000 1.116 571 T CB -0.542 68.234 68.868 -0.153 0.000 0.878 571 T HN 0.413 nan 8.240 nan 0.000 0.509 572 G N 0.569 109.222 108.800 -0.244 0.000 2.813 572 G HA2 0.110 4.065 3.960 -0.008 0.000 0.209 572 G HA3 0.110 4.065 3.960 -0.008 0.000 0.209 572 G C 1.539 176.338 174.900 -0.168 0.000 1.150 572 G CA -0.071 44.908 45.100 -0.200 0.000 0.785 572 G HN 0.495 nan 8.290 nan 0.000 0.535 573 K N -1.040 119.243 120.400 -0.195 0.000 2.435 573 K HA 0.347 4.662 4.320 -0.008 0.000 0.199 573 K C -0.000 176.512 176.600 -0.146 0.000 1.153 573 K CA 0.043 56.236 56.287 -0.157 0.000 0.974 573 K CB 0.715 33.110 32.500 -0.175 0.000 0.997 573 K HN 0.170 nan 8.250 nan 0.000 0.547 574 L N 1.008 122.101 121.223 -0.216 0.000 2.381 574 L HA 0.341 4.676 4.340 -0.008 0.000 0.268 574 L C -0.521 176.248 176.870 -0.168 0.000 0.997 574 L CA -0.778 53.910 54.840 -0.254 0.000 0.818 574 L CB 2.245 43.925 42.059 -0.632 0.000 1.310 574 L HN -0.179 nan 8.230 nan 0.000 0.416 575 T N 3.914 118.454 114.554 -0.024 0.000 2.875 575 T HA 0.444 4.789 4.350 -0.008 0.000 0.307 575 T C 0.059 174.801 174.700 0.070 0.000 1.013 575 T CA -0.261 61.853 62.100 0.025 0.000 0.970 575 T CB -0.329 68.581 68.868 0.069 0.000 0.986 575 T HN 0.226 nan 8.240 nan 0.000 0.536 576 L N 4.656 125.870 121.223 -0.015 0.000 2.334 576 L HA 0.418 4.753 4.340 -0.008 0.000 0.277 576 L C -1.850 175.050 176.870 0.050 0.000 1.075 576 L CA -2.389 52.463 54.840 0.021 0.000 0.804 576 L CB 0.346 42.364 42.059 -0.067 0.000 1.174 576 L HN 0.269 nan 8.230 nan 0.000 0.438 577 P HA 0.088 nan 4.420 nan 0.000 0.268 577 P C -2.467 174.852 177.300 0.031 0.000 1.208 577 P CA -0.761 62.371 63.100 0.053 0.000 0.777 577 P CB -0.221 31.516 31.700 0.061 0.000 0.875 578 P HA 0.057 nan 4.420 nan 0.000 0.264 578 P C 1.037 178.348 177.300 0.017 0.000 1.193 578 P CA 1.295 64.404 63.100 0.015 0.000 0.763 578 P CB 0.100 31.807 31.700 0.012 0.000 0.810 579 G N 1.989 110.798 108.800 0.014 0.000 2.284 579 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.247 579 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.247 579 G C 0.517 175.430 174.900 0.022 0.000 1.012 579 G CA 0.047 45.158 45.100 0.018 0.000 0.618 579 G HN 0.865 nan 8.290 nan 0.000 0.521 580 A N 0.635 123.471 122.820 0.026 0.000 2.445 580 A HA 0.649 4.964 4.320 -0.008 0.000 0.242 580 A C 0.867 178.461 177.584 0.017 0.000 1.075 580 A CA 1.530 53.587 52.037 0.035 0.000 0.777 580 A CB 0.192 19.225 19.000 0.055 0.000 1.013 580 A HN 1.783 nan 8.150 nan 0.000 0.493 581 T N -1.290 113.277 114.554 0.021 0.000 2.932 581 T HA 0.587 4.932 4.350 -0.008 0.000 0.289 581 T C -0.495 174.204 174.700 -0.003 0.000 1.039 581 T CA -0.783 61.316 62.100 -0.002 0.000 1.024 581 T CB 1.325 70.190 68.868 -0.005 0.000 1.090 581 T HN 0.505 nan 8.240 nan 0.000 0.496 582 V N 2.601 122.496 119.914 -0.032 0.000 2.368 582 V HA 0.254 4.369 4.120 -0.008 0.000 0.266 582 V C 0.029 176.106 176.094 -0.027 0.000 1.045 582 V CA -0.221 62.072 62.300 -0.011 0.000 0.899 582 V CB 0.841 32.620 31.823 -0.074 0.000 1.006 582 V HN 0.943 nan 8.190 nan 0.000 0.470 583 D N 1.356 121.717 120.400 -0.066 0.000 2.380 583 D HA 0.145 4.780 4.640 -0.008 0.000 0.212 583 D C 0.464 176.404 176.300 -0.601 0.000 1.021 583 D CA 0.763 54.553 54.000 -0.350 0.000 0.884 583 D CB 0.421 40.954 40.800 -0.445 0.000 1.001 583 D HN 0.591 nan 8.370 nan 0.000 0.506 584 H N -0.468 118.671 119.070 0.115 0.000 2.851 584 H HA 0.475 5.026 4.556 -0.009 0.000 0.372 584 H C -0.905 174.489 175.328 0.111 0.000 1.158 584 H CA -0.576 55.525 56.048 0.089 0.000 1.159 584 H CB 2.424 32.223 29.762 0.063 0.000 1.757 584 H HN -0.088 nan 8.280 nan 0.000 0.546 585 M N 3.055 122.745 119.600 0.149 0.000 2.326 585 M HA 0.450 4.925 4.480 -0.008 0.000 0.292 585 M C -2.100 174.182 176.300 -0.029 0.000 1.081 585 M CA -0.789 54.487 55.300 -0.041 0.000 0.919 585 M CB 1.510 34.092 32.600 -0.030 0.000 1.634 585 M HN 0.372 nan 8.290 nan 0.000 0.451 586 L N 4.828 126.018 121.223 -0.055 0.000 2.422 586 L HA 0.688 5.023 4.340 -0.008 0.000 0.264 586 L C -1.102 175.818 176.870 0.082 0.000 0.984 586 L CA -0.230 54.651 54.840 0.068 0.000 0.819 586 L CB 2.433 44.631 42.059 0.233 0.000 1.330 586 L HN 0.821 nan 8.230 nan 0.000 0.410 587 M N 2.705 122.254 119.600 -0.086 0.000 2.149 587 M HA 0.491 4.966 4.480 -0.008 0.000 0.273 587 M C -1.499 174.492 176.300 -0.516 0.000 0.972 587 M CA -0.243 54.902 55.300 -0.258 0.000 0.984 587 M CB 1.433 33.960 32.600 -0.121 0.000 1.699 587 M HN 0.540 nan 8.290 nan 0.000 0.462 588 E N 1.236 120.739 120.200 -1.163 0.000 2.456 588 E HA 0.467 4.812 4.350 -0.008 0.000 0.276 588 E C -0.759 175.384 176.600 -0.762 0.000 0.981 588 E CA -0.529 55.364 56.400 -0.845 0.000 0.814 588 E CB 1.927 31.224 29.700 -0.672 0.000 1.382 588 E HN 0.683 nan 8.360 nan 0.000 0.459 589 S N -0.466 115.025 115.700 -0.348 0.000 2.573 589 S HA 0.036 4.501 4.470 -0.008 0.000 0.277 589 S C 0.526 175.098 174.600 -0.046 0.000 1.346 589 S CA -0.061 58.044 58.200 -0.159 0.000 1.034 589 S CB 0.600 63.756 63.200 -0.073 0.000 0.879 589 S HN 0.408 nan 8.310 nan 0.000 0.528 590 D N 0.771 121.223 120.400 0.087 0.000 2.221 590 D HA -0.102 4.533 4.640 -0.008 0.000 0.204 590 D C 1.260 177.666 176.300 0.177 0.000 0.982 590 D CA 1.695 55.831 54.000 0.226 0.000 0.857 590 D CB -0.045 40.853 40.800 0.164 0.000 0.934 590 D HN 0.824 nan 8.370 nan 0.000 0.475 591 D N -0.387 120.073 120.400 0.099 0.000 2.349 591 D HA -0.057 4.578 4.640 -0.008 0.000 0.214 591 D C 0.484 176.828 176.300 0.075 0.000 1.063 591 D CA -0.134 53.913 54.000 0.079 0.000 0.847 591 D CB -0.482 40.348 40.800 0.049 0.000 0.933 591 D HN 0.072 nan 8.370 nan 0.000 0.513 592 Q N 1.438 121.285 119.800 0.078 0.000 2.255 592 Q HA 0.107 4.442 4.340 -0.008 0.000 0.280 592 Q C -0.502 175.549 176.000 0.085 0.000 1.068 592 Q CA -0.077 55.758 55.803 0.052 0.000 0.911 592 Q CB 0.739 29.474 28.738 -0.005 0.000 1.157 592 Q HN -0.242 nan 8.270 nan 0.000 0.380 593 K N 3.500 123.934 120.400 0.058 0.000 2.350 593 K HA 0.413 4.728 4.320 -0.008 0.000 0.279 593 K C -0.901 175.730 176.600 0.052 0.000 1.027 593 K CA 0.152 56.475 56.287 0.060 0.000 0.969 593 K CB 0.372 32.899 32.500 0.045 0.000 0.954 593 K HN 0.670 nan 8.250 nan 0.000 0.474 594 L N 3.116 124.371 121.223 0.053 0.000 2.409 594 L HA 0.499 4.834 4.340 -0.008 0.000 0.262 594 L C -1.172 175.685 176.870 -0.022 0.000 0.992 594 L CA -1.467 53.386 54.840 0.021 0.000 0.817 594 L CB 1.641 43.724 42.059 0.040 0.000 1.350 594 L HN 0.342 nan 8.230 nan 0.000 0.411 595 L N 3.090 124.273 121.223 -0.066 0.000 2.265 595 L HA 0.540 4.875 4.340 -0.008 0.000 0.289 595 L C -0.596 176.142 176.870 -0.220 0.000 1.033 595 L CA -0.005 54.761 54.840 -0.122 0.000 0.814 595 L CB 0.916 42.918 42.059 -0.094 0.000 1.203 595 L HN 0.454 nan 8.230 nan 0.000 0.423 596 M N 4.741 124.098 119.600 -0.406 0.000 2.363 596 M HA 0.798 5.273 4.480 -0.008 0.000 0.343 596 M C -0.225 175.790 176.300 -0.475 0.000 1.165 596 M CA -0.424 54.557 55.300 -0.533 0.000 1.046 596 M CB 1.283 33.335 32.600 -0.913 0.000 1.648 596 M HN 0.760 nan 8.290 nan 0.000 0.452 597 A N 1.753 124.404 122.820 -0.282 0.000 2.612 597 A HA 0.776 5.091 4.320 -0.008 0.000 0.293 597 A C -0.664 176.886 177.584 -0.056 0.000 1.075 597 A CA -0.603 51.349 52.037 -0.141 0.000 0.680 597 A CB 1.354 20.290 19.000 -0.106 0.000 1.279 597 A HN 0.818 nan 8.150 nan 0.000 0.411 598 S N -0.226 115.490 115.700 0.026 0.000 2.664 598 S HA 0.554 5.019 4.470 -0.008 0.000 0.304 598 S C 0.225 174.870 174.600 0.074 0.000 1.099 598 S CA 0.182 58.419 58.200 0.063 0.000 1.003 598 S CB 1.547 64.804 63.200 0.095 0.000 1.092 598 S HN 0.904 nan 8.310 nan 0.000 0.525 599 D N 0.477 120.932 120.400 0.092 0.000 2.378 599 D HA 0.048 4.683 4.640 -0.008 0.000 0.227 599 D C 1.456 177.814 176.300 0.097 0.000 1.012 599 D CA 0.731 54.785 54.000 0.090 0.000 0.905 599 D CB -0.492 40.385 40.800 0.128 0.000 0.895 599 D HN 0.605 nan 8.370 nan 0.000 0.532 600 A N 0.166 123.063 122.820 0.128 0.000 2.206 600 A HA 0.429 4.744 4.320 -0.008 0.000 0.211 600 A C 1.923 179.610 177.584 0.172 0.000 1.158 600 A CA 0.734 52.877 52.037 0.176 0.000 0.761 600 A CB -0.670 18.471 19.000 0.234 0.000 0.801 600 A HN 0.649 nan 8.150 nan 0.000 0.473 601 G N -2.648 106.209 108.800 0.096 0.000 2.130 601 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.216 601 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.216 601 G C -0.254 174.525 174.900 -0.202 0.000 0.999 601 G CA 0.206 45.274 45.100 -0.055 0.000 0.686 601 G HN 0.425 nan 8.290 nan 0.000 0.515 602 Y N -0.369 119.954 120.300 0.038 0.000 2.509 602 Y HA 0.714 5.260 4.550 -0.008 0.000 0.341 602 Y C 0.907 176.836 175.900 0.048 0.000 1.038 602 Y CA 0.237 58.370 58.100 0.056 0.000 1.089 602 Y CB 2.327 40.825 38.460 0.063 0.000 1.241 602 Y HN 0.610 nan 8.280 nan 0.000 0.468 603 G N 0.969 109.903 108.800 0.223 0.000 2.427 603 G HA2 0.549 4.503 3.960 -0.008 0.000 0.306 603 G HA3 0.549 4.503 3.960 -0.008 0.000 0.306 603 G C -2.042 172.989 174.900 0.218 0.000 1.280 603 G CA -0.735 44.430 45.100 0.108 0.000 0.837 603 G HN 0.685 nan 8.290 nan 0.000 0.482 604 F N -2.046 117.941 119.950 0.062 0.000 2.719 604 F HA 0.750 5.273 4.527 -0.008 0.000 0.309 604 F C -1.005 174.820 175.800 0.042 0.000 1.138 604 F CA -1.449 56.584 58.000 0.054 0.000 0.943 604 F CB 1.143 40.170 39.000 0.044 0.000 1.304 604 F HN 0.465 nan 8.300 nan 0.000 0.445 605 V N 2.146 122.216 119.914 0.260 0.000 2.509 605 V HA 0.595 4.710 4.120 -0.008 0.000 0.284 605 V C 0.355 176.626 176.094 0.295 0.000 1.047 605 V CA -0.124 62.276 62.300 0.168 0.000 0.952 605 V CB 0.814 32.712 31.823 0.125 0.000 0.988 605 V HN 1.213 nan 8.190 nan 0.000 0.469 606 C N 2.206 121.635 119.300 0.216 0.000 3.321 606 C HA 0.953 5.408 4.460 -0.008 0.000 0.363 606 C C 0.265 175.336 174.990 0.135 0.000 1.705 606 C CA -0.171 58.979 59.018 0.219 0.000 1.298 606 C CB 1.442 29.384 27.740 0.338 0.000 2.086 606 C HN 0.878 nan 8.230 nan 0.000 0.438 607 T N -2.251 112.375 114.554 0.120 0.000 2.952 607 T HA 0.513 4.858 4.350 -0.008 0.000 0.286 607 T C 0.322 175.108 174.700 0.143 0.000 1.024 607 T CA -0.275 61.899 62.100 0.123 0.000 1.029 607 T CB 1.053 69.984 68.868 0.105 0.000 1.094 607 T HN 0.939 nan 8.240 nan 0.000 0.515 608 F N 1.914 121.878 119.950 0.023 0.000 2.154 608 F HA -0.138 4.384 4.527 -0.009 0.000 0.301 608 F C 2.189 178.001 175.800 0.020 0.000 1.087 608 F CA 2.028 60.037 58.000 0.015 0.000 1.274 608 F CB -0.612 38.390 39.000 0.004 0.000 1.009 608 F HN 0.726 nan 8.300 nan 0.000 0.485 609 N N 0.485 119.223 118.700 0.065 0.000 2.205 609 N HA -0.214 4.521 4.740 -0.008 0.000 0.186 609 N C 1.391 176.847 175.510 -0.090 0.000 1.015 609 N CA 1.817 54.852 53.050 -0.025 0.000 0.862 609 N CB -0.457 38.058 38.487 0.046 0.000 0.986 609 N HN 0.306 nan 8.380 nan 0.000 0.429 610 D N -0.565 119.805 120.400 -0.051 0.000 2.264 610 D HA -0.087 4.548 4.640 -0.008 0.000 0.208 610 D C 1.263 177.512 176.300 -0.084 0.000 0.966 610 D CA 0.566 54.542 54.000 -0.040 0.000 0.864 610 D CB 0.061 40.877 40.800 0.028 0.000 0.933 610 D HN 0.306 nan 8.370 nan 0.000 0.499 611 L N 0.226 121.340 121.223 -0.182 0.000 2.509 611 L HA 0.026 4.361 4.340 -0.008 0.000 0.222 611 L C 0.640 177.364 176.870 -0.244 0.000 1.123 611 L CA 0.360 55.072 54.840 -0.213 0.000 0.856 611 L CB 0.102 41.987 42.059 -0.290 0.000 0.985 611 L HN -0.237 nan 8.230 nan 0.000 0.456 612 V N 1.253 121.002 119.914 -0.275 0.000 2.397 612 V HA 0.460 4.575 4.120 -0.008 0.000 0.262 612 V C 0.425 176.457 176.094 -0.102 0.000 1.047 612 V CA -0.179 61.997 62.300 -0.206 0.000 1.003 612 V CB 0.049 31.757 31.823 -0.192 0.000 1.037 612 V HN 0.214 nan 8.190 nan 0.000 0.480 613 A N 5.488 128.267 122.820 -0.068 0.000 2.410 613 A HA 0.591 4.906 4.320 -0.008 0.000 0.289 613 A C 0.685 178.277 177.584 0.012 0.000 1.200 613 A CA -0.663 51.347 52.037 -0.046 0.000 0.751 613 A CB 0.804 19.745 19.000 -0.098 0.000 1.161 613 A HN 0.791 nan 8.150 nan 0.000 0.459 614 R N 1.452 121.963 120.500 0.019 0.000 2.276 614 R HA -0.001 4.334 4.340 -0.008 0.000 0.196 614 R C 0.704 177.037 176.300 0.055 0.000 0.961 614 R CA 0.249 56.378 56.100 0.047 0.000 1.024 614 R CB 0.089 30.410 30.300 0.036 0.000 0.940 614 R HN 0.888 nan 8.270 nan 0.000 0.480 615 N N 1.051 119.775 118.700 0.040 0.000 2.453 615 N HA -0.074 4.661 4.740 -0.008 0.000 0.253 615 N C 0.391 175.955 175.510 0.090 0.000 1.252 615 N CA 0.029 53.106 53.050 0.045 0.000 0.917 615 N CB 0.894 39.393 38.487 0.020 0.000 1.117 615 N HN -0.050 nan 8.380 nan 0.000 0.442 616 R N 0.905 121.455 120.500 0.083 0.000 2.120 616 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 616 R C 1.487 177.909 176.300 0.203 0.000 1.123 616 R CA 1.476 57.643 56.100 0.112 0.000 0.975 616 R CB -0.305 30.028 30.300 0.054 0.000 0.866 616 R HN 0.780 nan 8.270 nan 0.000 0.446 617 A N 0.112 123.022 122.820 0.150 0.000 2.251 617 A HA 0.270 4.585 4.320 -0.008 0.000 0.209 617 A C 0.940 178.548 177.584 0.039 0.000 1.187 617 A CA 0.681 52.822 52.037 0.172 0.000 0.823 617 A CB -0.267 18.775 19.000 0.070 0.000 0.846 617 A HN 0.553 nan 8.150 nan 0.000 0.486 618 G N -0.074 108.696 108.800 -0.050 0.000 2.601 618 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.261 618 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.261 618 G C -0.070 174.644 174.900 -0.309 0.000 1.289 618 G CA 0.310 45.148 45.100 -0.437 0.000 0.920 618 G HN 1.031 nan 8.290 nan 0.000 0.571 619 K N -0.347 119.840 120.400 -0.354 0.000 2.371 619 K HA 0.710 5.025 4.320 -0.008 0.000 0.251 619 K C 0.041 176.535 176.600 -0.177 0.000 0.934 619 K CA -0.235 55.935 56.287 -0.195 0.000 0.798 619 K CB 1.744 34.160 32.500 -0.141 0.000 1.204 619 K HN 1.592 nan 8.250 nan 0.000 0.427 620 A N 4.554 127.310 122.820 -0.107 0.000 2.444 620 A HA 0.161 4.476 4.320 -0.008 0.000 0.287 620 A C 0.397 177.961 177.584 -0.034 0.000 1.195 620 A CA -0.406 51.593 52.037 -0.063 0.000 0.858 620 A CB -0.049 18.925 19.000 -0.044 0.000 1.117 620 A HN 0.792 nan 8.150 nan 0.000 0.521 621 L N 3.856 125.079 121.223 -0.000 0.000 2.265 621 L HA 0.517 4.851 4.340 -0.008 0.000 0.195 621 L C 0.585 177.567 176.870 0.187 0.000 1.083 621 L CA 1.106 55.989 54.840 0.072 0.000 0.798 621 L CB 0.051 42.153 42.059 0.072 0.000 0.989 621 L HN 0.641 nan 8.230 nan 0.000 0.472 622 I N -0.078 120.590 120.570 0.164 0.000 2.465 622 I HA 0.326 4.491 4.170 -0.008 0.000 0.291 622 I C -0.803 175.378 176.117 0.107 0.000 1.014 622 I CA -0.350 61.079 61.300 0.214 0.000 1.093 622 I CB 1.805 39.904 38.000 0.166 0.000 1.267 622 I HN 0.000 nan 8.210 nan 0.000 0.431 623 T N 8.174 122.783 114.554 0.091 0.000 2.749 623 T HA 0.418 4.763 4.350 -0.008 0.000 0.295 623 T C -0.126 174.582 174.700 0.013 0.000 0.936 623 T CA -0.258 61.859 62.100 0.027 0.000 1.060 623 T CB 0.346 69.210 68.868 -0.006 0.000 0.904 623 T HN 0.335 nan 8.240 nan 0.000 0.500 624 L N 5.930 127.152 121.223 -0.002 0.000 2.264 624 L HA 0.379 4.714 4.340 -0.008 0.000 0.289 624 L C -1.780 175.063 176.870 -0.046 0.000 1.044 624 L CA -2.098 52.731 54.840 -0.017 0.000 0.807 624 L CB 0.360 42.405 42.059 -0.024 0.000 1.192 624 L HN 0.385 nan 8.230 nan 0.000 0.425 625 P HA -0.058 nan 4.420 nan 0.000 0.272 625 P C -0.356 176.910 177.300 -0.056 0.000 1.248 625 P CA -0.500 62.560 63.100 -0.065 0.000 0.799 625 P CB 0.406 32.071 31.700 -0.058 0.000 0.997 626 E N 1.530 121.702 120.200 -0.046 0.000 2.585 626 E HA -0.141 4.204 4.350 -0.008 0.000 0.252 626 E C -0.046 176.517 176.600 -0.061 0.000 0.981 626 E CA 0.156 56.529 56.400 -0.046 0.000 0.943 626 E CB -0.505 29.178 29.700 -0.028 0.000 0.923 626 E HN 0.312 nan 8.360 nan 0.000 0.486 627 N N 0.827 119.470 118.700 -0.094 0.000 2.828 627 N HA -0.225 4.510 4.740 -0.008 0.000 0.248 627 N C -0.719 174.606 175.510 -0.308 0.000 1.044 627 N CA 1.089 54.049 53.050 -0.150 0.000 0.851 627 N CB -1.631 36.820 38.487 -0.061 0.000 1.136 627 N HN 0.510 nan 8.380 nan 0.000 0.572 628 A N -0.237 122.430 122.820 -0.255 0.000 2.287 628 A HA 0.605 4.920 4.320 -0.008 0.000 0.273 628 A C 0.066 177.383 177.584 -0.445 0.000 1.091 628 A CA -0.010 51.879 52.037 -0.246 0.000 0.817 628 A CB 0.434 19.399 19.000 -0.057 0.000 1.069 628 A HN 0.375 nan 8.150 nan 0.000 0.492 629 H N -1.351 117.743 119.070 0.041 0.000 2.731 629 H HA 0.487 5.039 4.556 -0.008 0.000 0.368 629 H C -0.561 174.796 175.328 0.050 0.000 1.168 629 H CA -0.861 55.215 56.048 0.048 0.000 1.181 629 H CB 1.426 31.215 29.762 0.045 0.000 1.743 629 H HN 0.376 nan 8.280 nan 0.000 0.547 630 V N 3.261 123.288 119.914 0.189 0.000 2.572 630 V HA 0.010 4.125 4.120 -0.008 0.000 0.291 630 V C 0.472 176.629 176.094 0.105 0.000 1.039 630 V CA -0.278 62.093 62.300 0.120 0.000 1.055 630 V CB 0.109 32.018 31.823 0.142 0.000 0.969 630 V HN 0.613 nan 8.190 nan 0.000 0.482 631 M N 5.957 125.557 119.600 0.000 0.000 2.228 631 M HA 0.320 4.795 4.480 -0.008 0.000 0.326 631 M C -2.259 173.925 176.300 -0.193 0.000 1.122 631 M CA -2.807 52.461 55.300 -0.055 0.000 1.161 631 M CB -0.280 32.264 32.600 -0.094 0.000 1.437 631 M HN 0.290 nan 8.290 nan 0.000 0.465 632 P HA 0.157 nan 4.420 nan 0.000 0.262 632 P C -2.373 174.745 177.300 -0.303 0.000 1.199 632 P CA -0.606 62.307 63.100 -0.310 0.000 0.763 632 P CB -0.441 31.232 31.700 -0.045 0.000 0.790 633 P HA 0.018 nan 4.420 nan 0.000 0.267 633 P C -0.672 176.555 177.300 -0.122 0.000 1.200 633 P CA 0.359 63.328 63.100 -0.219 0.000 0.772 633 P CB 0.439 32.033 31.700 -0.178 0.000 0.855 634 V N 3.961 123.818 119.914 -0.096 0.000 2.448 634 V HA 0.187 4.302 4.120 -0.008 0.000 0.295 634 V C 0.165 176.241 176.094 -0.029 0.000 1.025 634 V CA -0.793 61.476 62.300 -0.051 0.000 0.859 634 V CB 2.030 33.822 31.823 -0.052 0.000 0.988 634 V HN 0.220 nan 8.190 nan 0.000 0.431 635 V N 6.310 126.217 119.914 -0.011 0.000 2.508 635 V HA 0.277 4.392 4.120 -0.008 0.000 0.281 635 V C 0.240 176.333 176.094 -0.002 0.000 1.041 635 V CA -0.016 62.282 62.300 -0.003 0.000 1.016 635 V CB 1.072 32.890 31.823 -0.008 0.000 0.984 635 V HN 0.642 nan 8.190 nan 0.000 0.478 636 I N 4.901 125.472 120.570 0.002 0.000 2.291 636 I HA 0.212 4.377 4.170 -0.008 0.000 0.292 636 I C 1.148 177.266 176.117 0.002 0.000 1.064 636 I CA 0.085 61.386 61.300 0.003 0.000 1.269 636 I CB 0.855 38.860 38.000 0.008 0.000 1.418 636 I HN 0.707 nan 8.210 nan 0.000 0.485 637 E N 2.893 123.093 120.200 -0.001 0.000 2.230 637 E HA -0.055 4.290 4.350 -0.008 0.000 0.192 637 E C 0.060 176.659 176.600 -0.001 0.000 0.987 637 E CA 0.674 57.072 56.400 -0.004 0.000 0.841 637 E CB 0.382 30.078 29.700 -0.006 0.000 0.783 637 E HN 0.493 nan 8.360 nan 0.000 0.481 638 D N -1.511 118.890 120.400 0.001 0.000 2.970 638 D HA 0.213 4.848 4.640 -0.008 0.000 0.230 638 D C -0.088 176.216 176.300 0.008 0.000 1.276 638 D CA -0.261 53.741 54.000 0.003 0.000 0.910 638 D CB 1.617 42.417 40.800 0.000 0.000 1.590 638 D HN -0.050 nan 8.370 nan 0.000 0.551 639 A N 2.363 125.191 122.820 0.013 0.000 2.125 639 A HA -0.101 4.214 4.320 -0.008 0.000 0.219 639 A C 1.686 179.283 177.584 0.021 0.000 1.156 639 A CA 1.813 53.861 52.037 0.019 0.000 0.671 639 A CB -0.263 18.750 19.000 0.022 0.000 0.794 639 A HN 0.523 nan 8.150 nan 0.000 0.459 640 S N -0.554 115.155 115.700 0.015 0.000 2.575 640 S HA 0.078 4.543 4.470 -0.008 0.000 0.215 640 S C 0.052 174.658 174.600 0.011 0.000 0.966 640 S CA -0.268 57.942 58.200 0.016 0.000 0.911 640 S CB -0.228 62.979 63.200 0.012 0.000 0.780 640 S HN 0.381 nan 8.310 nan 0.000 0.514 641 D N 2.251 122.653 120.400 0.004 0.000 2.361 641 D HA 0.235 4.870 4.640 -0.008 0.000 0.239 641 D C 0.294 176.583 176.300 -0.017 0.000 1.200 641 D CA 0.360 54.356 54.000 -0.007 0.000 0.915 641 D CB 0.342 41.136 40.800 -0.010 0.000 1.170 641 D HN 0.155 nan 8.370 nan 0.000 0.444 642 M N 1.038 120.616 119.600 -0.036 0.000 2.318 642 M HA 0.286 4.761 4.480 -0.008 0.000 0.347 642 M C -0.090 176.129 176.300 -0.135 0.000 1.175 642 M CA -0.748 54.507 55.300 -0.075 0.000 1.075 642 M CB 1.056 33.618 32.600 -0.063 0.000 1.614 642 M HN 0.293 nan 8.290 nan 0.000 0.456 643 L N 3.923 124.972 121.223 -0.291 0.000 2.305 643 L HA 0.473 4.808 4.340 -0.008 0.000 0.281 643 L C -1.345 175.304 176.870 -0.367 0.000 1.085 643 L CA -0.627 53.981 54.840 -0.387 0.000 0.813 643 L CB 0.683 42.332 42.059 -0.684 0.000 1.157 643 L HN 0.622 nan 8.230 nan 0.000 0.436 644 L N 5.825 126.949 121.223 -0.166 0.000 2.349 644 L HA 0.761 5.096 4.340 -0.008 0.000 0.278 644 L C -0.672 176.170 176.870 -0.046 0.000 0.996 644 L CA -0.117 54.682 54.840 -0.068 0.000 0.825 644 L CB 1.498 43.600 42.059 0.073 0.000 1.243 644 L HN 0.670 nan 8.230 nan 0.000 0.412 645 A N 6.410 129.193 122.820 -0.061 0.000 2.331 645 A HA 0.852 5.167 4.320 -0.008 0.000 0.320 645 A C -0.944 176.636 177.584 -0.007 0.000 1.138 645 A CA -0.447 51.558 52.037 -0.053 0.000 0.790 645 A CB 0.696 19.673 19.000 -0.038 0.000 1.206 645 A HN 0.665 nan 8.150 nan 0.000 0.470 646 I N 2.345 122.907 120.570 -0.014 0.000 2.466 646 I HA 0.370 4.535 4.170 -0.008 0.000 0.289 646 I C 0.612 176.728 176.117 -0.002 0.000 1.026 646 I CA -0.521 60.786 61.300 0.012 0.000 1.078 646 I CB 2.458 40.486 38.000 0.047 0.000 1.249 646 I HN 0.782 nan 8.210 nan 0.000 0.429 647 T N 0.761 115.319 114.554 0.007 0.000 2.881 647 T HA 0.184 4.529 4.350 -0.008 0.000 0.278 647 T C 0.782 175.489 174.700 0.011 0.000 0.982 647 T CA -0.393 61.711 62.100 0.007 0.000 0.989 647 T CB 1.810 70.684 68.868 0.010 0.000 1.058 647 T HN 0.718 nan 8.240 nan 0.000 0.529 648 Q N 0.422 120.230 119.800 0.013 0.000 2.135 648 Q HA -0.130 4.205 4.340 -0.008 0.000 0.204 648 Q C 2.236 178.246 176.000 0.016 0.000 0.981 648 Q CA 1.681 57.493 55.803 0.015 0.000 0.856 648 Q CB -0.712 28.037 28.738 0.019 0.000 0.902 648 Q HN 0.918 nan 8.270 nan 0.000 0.425 649 A N -0.523 122.307 122.820 0.016 0.000 2.168 649 A HA 0.178 4.493 4.320 -0.008 0.000 0.215 649 A C 1.454 179.046 177.584 0.014 0.000 1.152 649 A CA 1.028 53.074 52.037 0.015 0.000 0.716 649 A CB -0.391 18.617 19.000 0.015 0.000 0.794 649 A HN 0.651 nan 8.150 nan 0.000 0.465 650 G N -1.098 107.711 108.800 0.016 0.000 2.130 650 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.216 650 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.216 650 G C 0.092 175.002 174.900 0.016 0.000 0.999 650 G CA 0.025 45.135 45.100 0.016 0.000 0.686 650 G HN 0.589 nan 8.290 nan 0.000 0.515 651 R N -0.475 120.035 120.500 0.016 0.000 2.410 651 R HA 0.730 5.065 4.340 -0.008 0.000 0.288 651 R C 0.464 176.776 176.300 0.021 0.000 1.051 651 R CA -0.091 56.020 56.100 0.017 0.000 1.021 651 R CB 0.748 31.058 30.300 0.016 0.000 1.032 651 R HN 0.321 nan 8.270 nan 0.000 0.481 652 M N 3.136 122.751 119.600 0.024 0.000 2.465 652 M HA 0.435 4.910 4.480 -0.008 0.000 0.316 652 M C -1.351 174.971 176.300 0.036 0.000 1.121 652 M CA -1.067 54.250 55.300 0.028 0.000 0.934 652 M CB 2.139 34.755 32.600 0.027 0.000 1.692 652 M HN 0.299 nan 8.290 nan 0.000 0.444 653 L N 3.434 124.682 121.223 0.041 0.000 2.455 653 L HA 0.753 5.088 4.340 -0.008 0.000 0.264 653 L C -1.772 175.122 176.870 0.039 0.000 0.968 653 L CA -0.294 54.590 54.840 0.074 0.000 0.827 653 L CB 2.331 44.466 42.059 0.128 0.000 1.317 653 L HN 0.882 nan 8.230 nan 0.000 0.407 654 M N 5.322 124.957 119.600 0.058 0.000 2.327 654 M HA 0.730 5.205 4.480 -0.008 0.000 0.298 654 M C -1.890 174.464 176.300 0.091 0.000 1.065 654 M CA -0.529 54.751 55.300 -0.033 0.000 0.916 654 M CB 1.560 34.148 32.600 -0.020 0.000 1.630 654 M HN 0.605 nan 8.290 nan 0.000 0.442 655 F N 2.308 122.263 119.950 0.008 0.000 2.668 655 F HA 0.814 5.336 4.527 -0.008 0.000 0.309 655 F C -3.141 172.664 175.800 0.009 0.000 1.117 655 F CA -2.567 55.437 58.000 0.006 0.000 0.951 655 F CB 0.178 39.179 39.000 0.001 0.000 1.323 655 F HN 0.317 nan 8.300 nan 0.000 0.451 656 P HA 0.036 nan 4.420 nan 0.000 0.265 656 P C 0.783 178.189 177.300 0.177 0.000 1.193 656 P CA 0.043 63.223 63.100 0.132 0.000 0.765 656 P CB 1.296 33.072 31.700 0.126 0.000 0.823 657 V N 3.461 123.405 119.914 0.050 0.000 2.720 657 V HA -0.214 3.901 4.120 -0.008 0.000 0.256 657 V C 1.888 178.060 176.094 0.129 0.000 1.082 657 V CA 2.637 64.971 62.300 0.057 0.000 1.101 657 V CB -1.054 30.764 31.823 -0.009 0.000 0.693 657 V HN 0.697 nan 8.190 nan 0.000 0.479 658 S N -0.907 114.858 115.700 0.109 0.000 2.469 658 S HA -0.179 4.286 4.470 -0.008 0.000 0.238 658 S C 1.442 176.110 174.600 0.113 0.000 0.998 658 S CA 1.348 59.605 58.200 0.096 0.000 0.957 658 S CB -0.493 62.749 63.200 0.069 0.000 0.764 658 S HN 0.667 nan 8.310 nan 0.000 0.514 659 D N 0.825 121.326 120.400 0.169 0.000 2.312 659 D HA 0.154 4.789 4.640 -0.008 0.000 0.211 659 D C 0.215 176.572 176.300 0.095 0.000 0.964 659 D CA 0.261 54.330 54.000 0.115 0.000 0.877 659 D CB -0.237 40.624 40.800 0.102 0.000 0.924 659 D HN 0.378 nan 8.370 nan 0.000 0.515 660 L N 1.645 122.985 121.223 0.196 0.000 2.278 660 L HA 0.329 4.664 4.340 -0.008 0.000 0.287 660 L C -2.368 174.580 176.870 0.131 0.000 1.072 660 L CA -1.786 53.159 54.840 0.175 0.000 0.819 660 L CB 0.865 43.076 42.059 0.253 0.000 1.176 660 L HN -0.282 nan 8.230 nan 0.000 0.435 661 P HA -0.001 nan 4.420 nan 0.000 0.266 661 P C -1.345 176.033 177.300 0.129 0.000 1.193 661 P CA 0.006 63.161 63.100 0.093 0.000 0.770 661 P CB 0.354 32.095 31.700 0.069 0.000 0.836 662 Q N 2.408 122.267 119.800 0.098 0.000 2.279 662 Q HA 0.436 4.771 4.340 -0.008 0.000 0.256 662 Q C -1.136 174.895 176.000 0.051 0.000 0.937 662 Q CA -0.201 55.669 55.803 0.111 0.000 0.933 662 Q CB 0.202 28.988 28.738 0.081 0.000 1.189 662 Q HN 0.385 nan 8.270 nan 0.000 0.417 663 L N 1.649 122.889 121.223 0.029 0.000 2.327 663 L HA 0.411 4.746 4.340 -0.008 0.000 0.258 663 L C 0.628 177.349 176.870 -0.249 0.000 1.024 663 L CA -0.601 54.107 54.840 -0.220 0.000 0.825 663 L CB 2.216 43.956 42.059 -0.532 0.000 1.386 663 L HN 0.804 nan 8.230 nan 0.000 0.417 664 S N -0.833 114.699 115.700 -0.280 0.000 2.517 664 S HA 0.199 4.664 4.470 -0.008 0.000 0.214 664 S C 0.050 174.496 174.600 -0.257 0.000 0.991 664 S CA -0.089 58.006 58.200 -0.175 0.000 0.906 664 S CB -0.015 63.123 63.200 -0.102 0.000 0.789 664 S HN 0.713 nan 8.310 nan 0.000 0.513 665 K N -1.716 118.345 120.400 -0.566 0.000 2.809 665 K HA 0.594 4.909 4.320 -0.008 0.000 0.293 665 K C -0.270 175.977 176.600 -0.588 0.000 1.061 665 K CA -0.718 55.292 56.287 -0.461 0.000 0.837 665 K CB 0.417 32.811 32.500 -0.176 0.000 1.524 665 K HN 0.632 nan 8.250 nan 0.000 0.370 666 G N 0.538 109.193 108.800 -0.242 0.000 2.331 666 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.402 666 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.402 666 G C -0.295 174.642 174.900 0.062 0.000 1.275 666 G CA -0.127 44.898 45.100 -0.125 0.000 1.003 666 G HN 0.722 nan 8.290 nan 0.000 0.500 667 K N -0.150 120.269 120.400 0.031 0.000 2.097 667 K HA 0.318 4.633 4.320 -0.008 0.000 0.205 667 K C 1.402 178.137 176.600 0.226 0.000 1.050 667 K CA 2.118 58.441 56.287 0.059 0.000 0.938 667 K CB -0.520 31.925 32.500 -0.092 0.000 0.718 667 K HN 2.422 nan 8.250 nan 0.000 0.442 668 G N 0.260 109.210 108.800 0.250 0.000 2.685 668 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.387 668 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.387 668 G C -1.145 173.947 174.900 0.319 0.000 1.324 668 G CA -0.512 44.827 45.100 0.397 0.000 0.878 668 G HN 0.330 nan 8.290 nan 0.000 0.527 669 N N -0.048 118.830 118.700 0.298 0.000 2.477 669 N HA 0.354 5.089 4.740 -0.008 0.000 0.284 669 N C 0.088 175.706 175.510 0.181 0.000 1.182 669 N CA -0.644 52.553 53.050 0.244 0.000 0.949 669 N CB 1.597 40.163 38.487 0.131 0.000 1.204 669 N HN 0.695 nan 8.380 nan 0.000 0.526 670 K N 1.371 121.781 120.400 0.016 0.000 2.412 670 K HA 0.101 4.415 4.320 -0.008 0.000 0.284 670 K C 0.871 177.374 176.600 -0.162 0.000 1.046 670 K CA 0.068 56.151 56.287 -0.341 0.000 0.999 670 K CB 0.364 32.664 32.500 -0.334 0.000 0.941 670 K HN 0.472 nan 8.250 nan 0.000 0.474 671 I N 4.277 124.767 120.570 -0.134 0.000 2.385 671 I HA 0.043 4.208 4.170 -0.008 0.000 0.244 671 I C 0.885 177.051 176.117 0.083 0.000 1.089 671 I CA 0.559 61.908 61.300 0.082 0.000 1.410 671 I CB 0.280 38.342 38.000 0.102 0.000 1.117 671 I HN 0.578 nan 8.210 nan 0.000 0.429 672 I N -0.249 120.296 120.570 -0.042 0.000 2.752 672 I HA 0.229 4.394 4.170 -0.008 0.000 0.295 672 I C -1.048 175.008 176.117 -0.102 0.000 1.219 672 I CA -0.698 60.588 61.300 -0.024 0.000 1.030 672 I CB 1.965 39.978 38.000 0.022 0.000 1.259 672 I HN -0.012 nan 8.210 nan 0.000 0.423 673 N N 7.904 126.562 118.700 -0.070 0.000 2.401 673 N HA 0.381 5.116 4.740 -0.008 0.000 0.255 673 N C -1.440 174.050 175.510 -0.034 0.000 1.110 673 N CA 0.020 53.028 53.050 -0.071 0.000 0.949 673 N CB 0.621 39.083 38.487 -0.042 0.000 1.110 673 N HN 0.481 nan 8.380 nan 0.000 0.490 674 I N 4.421 124.976 120.570 -0.026 0.000 2.436 674 I HA 0.304 4.469 4.170 -0.008 0.000 0.289 674 I C -2.140 173.998 176.117 0.035 0.000 1.010 674 I CA -2.292 59.014 61.300 0.010 0.000 1.098 674 I CB 2.178 40.189 38.000 0.018 0.000 1.266 674 I HN 0.333 nan 8.210 nan 0.000 0.434 675 P HA -0.008 nan 4.420 nan 0.000 0.258 675 P C 0.864 178.196 177.300 0.053 0.000 1.187 675 P CA 0.121 63.245 63.100 0.040 0.000 0.767 675 P CB 0.612 32.330 31.700 0.029 0.000 0.770 676 S N 3.634 119.374 115.700 0.067 0.000 2.387 676 S HA -0.270 4.195 4.470 -0.008 0.000 0.230 676 S C 1.818 176.447 174.600 0.049 0.000 1.035 676 S CA 1.258 59.503 58.200 0.074 0.000 1.014 676 S CB -1.006 62.237 63.200 0.072 0.000 0.836 676 S HN 0.438 nan 8.310 nan 0.000 0.466 677 A N 1.654 124.497 122.820 0.037 0.000 1.929 677 A HA 0.023 4.338 4.320 -0.008 0.000 0.216 677 A C 2.185 179.787 177.584 0.029 0.000 1.176 677 A CA 1.194 53.248 52.037 0.028 0.000 0.628 677 A CB -0.576 18.438 19.000 0.022 0.000 0.816 677 A HN 0.652 nan 8.150 nan 0.000 0.444 678 E N -0.099 120.120 120.200 0.032 0.000 2.110 678 E HA -0.114 4.231 4.350 -0.008 0.000 0.193 678 E C 2.316 178.939 176.600 0.039 0.000 0.988 678 E CA 0.872 57.291 56.400 0.032 0.000 0.804 678 E CB -0.263 29.455 29.700 0.030 0.000 0.745 678 E HN 0.612 nan 8.360 nan 0.000 0.458 679 A N 1.618 124.466 122.820 0.047 0.000 1.877 679 A HA -0.121 4.194 4.320 -0.008 0.000 0.216 679 A C 2.411 180.023 177.584 0.047 0.000 1.186 679 A CA 1.714 53.785 52.037 0.056 0.000 0.620 679 A CB -0.623 18.421 19.000 0.073 0.000 0.822 679 A HN 0.290 nan 8.150 nan 0.000 0.443 680 A N -0.536 122.305 122.820 0.035 0.000 2.019 680 A HA -0.116 4.199 4.320 -0.008 0.000 0.219 680 A C 2.141 179.740 177.584 0.024 0.000 1.164 680 A CA 1.365 53.413 52.037 0.020 0.000 0.644 680 A CB -0.353 18.655 19.000 0.012 0.000 0.805 680 A HN 0.538 nan 8.150 nan 0.000 0.449 681 R N -1.539 118.979 120.500 0.030 0.000 2.317 681 R HA 0.210 4.545 4.340 -0.008 0.000 0.208 681 R C 1.145 177.470 176.300 0.041 0.000 0.914 681 R CA 0.487 56.605 56.100 0.031 0.000 1.060 681 R CB 0.018 30.333 30.300 0.026 0.000 1.015 681 R HN 0.639 nan 8.270 nan 0.000 0.498 682 G N 1.650 110.482 108.800 0.053 0.000 2.160 682 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.251 682 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.251 682 G C 0.470 175.397 174.900 0.045 0.000 1.008 682 G CA 0.532 45.670 45.100 0.063 0.000 0.724 682 G HN 0.444 nan 8.290 nan 0.000 0.514 683 E N -0.806 119.417 120.200 0.038 0.000 2.340 683 E HA 0.175 4.520 4.350 -0.008 0.000 0.194 683 E C 0.718 177.335 176.600 0.029 0.000 0.996 683 E CA 0.598 57.016 56.400 0.030 0.000 0.869 683 E CB 0.356 30.072 29.700 0.026 0.000 0.835 683 E HN 0.469 nan 8.360 nan 0.000 0.493 684 D N -1.610 118.810 120.400 0.034 0.000 2.626 684 D HA 0.569 5.204 4.640 -0.008 0.000 0.278 684 D C -0.756 175.569 176.300 0.041 0.000 1.211 684 D CA -0.186 53.833 54.000 0.032 0.000 0.903 684 D CB 2.027 42.843 40.800 0.027 0.000 1.408 684 D HN 0.076 nan 8.370 nan 0.000 0.454 685 G N -0.261 108.561 108.800 0.036 0.000 2.321 685 G HA2 0.355 4.310 3.960 -0.008 0.000 0.298 685 G HA3 0.355 4.310 3.960 -0.008 0.000 0.298 685 G C -1.963 172.952 174.900 0.026 0.000 1.385 685 G CA -0.885 44.241 45.100 0.044 0.000 0.856 685 G HN 0.420 nan 8.290 nan 0.000 0.584 686 L N 1.561 122.798 121.223 0.022 0.000 2.369 686 L HA 0.659 4.994 4.340 -0.008 0.000 0.279 686 L C 1.472 178.333 176.870 -0.014 0.000 1.108 686 L CA 0.920 55.757 54.840 -0.005 0.000 0.852 686 L CB 0.683 42.734 42.059 -0.014 0.000 1.169 686 L HN 1.075 nan 8.230 nan 0.000 0.452 687 A N 4.849 127.654 122.820 -0.025 0.000 1.911 687 A HA 0.170 4.485 4.320 -0.008 0.000 0.212 687 A C 0.605 178.145 177.584 -0.073 0.000 1.189 687 A CA 0.621 52.640 52.037 -0.030 0.000 0.639 687 A CB 0.069 19.064 19.000 -0.008 0.000 0.839 687 A HN 0.707 nan 8.150 nan 0.000 0.449 688 Q N -1.200 118.528 119.800 -0.120 0.000 2.359 688 Q HA 0.625 4.960 4.340 -0.008 0.000 0.274 688 Q C -2.102 173.656 176.000 -0.404 0.000 1.074 688 Q CA -0.642 54.988 55.803 -0.289 0.000 0.810 688 Q CB 2.284 30.890 28.738 -0.218 0.000 1.342 688 Q HN 0.265 nan 8.270 nan 0.000 0.427 689 L N 1.993 122.831 121.223 -0.640 0.000 2.482 689 L HA 0.512 4.847 4.340 -0.008 0.000 0.269 689 L C -2.121 174.381 176.870 -0.614 0.000 0.967 689 L CA -0.204 54.345 54.840 -0.484 0.000 0.851 689 L CB 1.436 43.339 42.059 -0.261 0.000 1.242 689 L HN 0.578 nan 8.230 nan 0.000 0.404 690 Y N 3.328 123.581 120.300 -0.078 0.000 2.562 690 Y HA 0.797 5.343 4.550 -0.006 0.000 0.343 690 Y C -0.444 175.398 175.900 -0.097 0.000 1.025 690 Y CA -1.191 56.865 58.100 -0.074 0.000 1.082 690 Y CB 2.415 40.838 38.460 -0.061 0.000 1.264 690 Y HN 0.234 nan 8.280 nan 0.000 0.478 691 V N 4.353 124.326 119.914 0.099 0.000 2.444 691 V HA 0.583 4.698 4.120 -0.008 0.000 0.294 691 V C -1.189 174.919 176.094 0.023 0.000 1.022 691 V CA -0.589 61.722 62.300 0.018 0.000 0.850 691 V CB 1.107 32.923 31.823 -0.012 0.000 0.992 691 V HN 0.543 nan 8.190 nan 0.000 0.426 692 L N 3.977 125.197 121.223 -0.004 0.000 2.540 692 L HA 0.831 5.166 4.340 -0.008 0.000 0.256 692 L C -3.026 173.828 176.870 -0.027 0.000 1.001 692 L CA -2.439 52.389 54.840 -0.020 0.000 0.843 692 L CB 1.336 43.368 42.059 -0.045 0.000 1.436 692 L HN 0.280 nan 8.230 nan 0.000 0.410 693 P HA 0.278 nan 4.420 nan 0.000 0.272 693 P C -2.242 175.042 177.300 -0.026 0.000 1.223 693 P CA -1.185 61.901 63.100 -0.022 0.000 0.784 693 P CB 0.211 31.899 31.700 -0.020 0.000 0.923 694 P HA -0.130 nan 4.420 nan 0.000 0.221 694 P C 0.992 178.279 177.300 -0.021 0.000 1.145 694 P CA 1.490 64.579 63.100 -0.018 0.000 0.795 694 P CB -0.024 31.671 31.700 -0.008 0.000 0.775 695 Q N -0.133 119.654 119.800 -0.021 0.000 2.291 695 Q HA 0.149 4.484 4.340 -0.008 0.000 0.211 695 Q C 0.349 176.331 176.000 -0.030 0.000 0.925 695 Q CA 0.243 56.033 55.803 -0.022 0.000 0.949 695 Q CB -0.463 28.265 28.738 -0.017 0.000 1.015 695 Q HN 0.222 nan 8.270 nan 0.000 0.477 696 S N 0.117 115.794 115.700 -0.039 0.000 2.617 696 S HA 0.420 4.885 4.470 -0.008 0.000 0.269 696 S C 0.214 174.780 174.600 -0.056 0.000 1.292 696 S CA -0.212 57.956 58.200 -0.054 0.000 1.010 696 S CB 1.291 64.446 63.200 -0.074 0.000 0.944 696 S HN 0.059 nan 8.310 nan 0.000 0.536 697 T N 2.305 116.822 114.554 -0.063 0.000 2.824 697 T HA 0.528 4.873 4.350 -0.008 0.000 0.282 697 T C -0.999 173.653 174.700 -0.080 0.000 0.993 697 T CA -0.444 61.620 62.100 -0.060 0.000 0.967 697 T CB 0.734 69.575 68.868 -0.045 0.000 0.960 697 T HN 0.207 nan 8.240 nan 0.000 0.441 698 L N 2.912 124.086 121.223 -0.082 0.000 2.307 698 L HA 0.560 4.895 4.340 -0.008 0.000 0.284 698 L C 0.310 177.136 176.870 -0.073 0.000 1.023 698 L CA -0.205 54.578 54.840 -0.095 0.000 0.810 698 L CB 1.919 43.915 42.059 -0.104 0.000 1.231 698 L HN 0.628 nan 8.230 nan 0.000 0.423 699 T N 4.630 119.146 114.554 -0.064 0.000 2.786 699 T HA 0.668 5.013 4.350 -0.008 0.000 0.283 699 T C -0.267 174.380 174.700 -0.089 0.000 0.992 699 T CA -0.205 61.842 62.100 -0.088 0.000 0.954 699 T CB 0.640 69.477 68.868 -0.052 0.000 0.934 699 T HN 0.236 nan 8.240 nan 0.000 0.440 700 I N 3.541 124.010 120.570 -0.168 0.000 2.433 700 I HA 0.387 4.552 4.170 -0.008 0.000 0.292 700 I C -0.109 175.864 176.117 -0.239 0.000 1.001 700 I CA -0.935 60.309 61.300 -0.094 0.000 1.119 700 I CB 1.525 39.502 38.000 -0.038 0.000 1.289 700 I HN 0.532 nan 8.210 nan 0.000 0.438 701 H N 5.391 124.464 119.070 0.006 0.000 2.489 701 H HA 0.512 5.066 4.556 -0.003 0.000 0.343 701 H C -1.063 174.270 175.328 0.008 0.000 1.086 701 H CA -0.733 55.318 56.048 0.005 0.000 1.198 701 H CB 2.727 32.491 29.762 0.004 0.000 1.490 701 H HN 0.193 nan 8.280 nan 0.000 0.504 702 V N 3.193 123.167 119.914 0.100 0.000 2.357 702 V HA 0.310 4.425 4.120 -0.008 0.000 0.281 702 V C 0.939 177.070 176.094 0.061 0.000 1.015 702 V CA 0.181 62.520 62.300 0.066 0.000 0.827 702 V CB 0.842 32.686 31.823 0.035 0.000 1.018 702 V HN 1.219 nan 8.190 nan 0.000 0.432 703 G N 5.746 114.582 108.800 0.060 0.000 2.629 703 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.313 703 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.313 703 G C 0.906 175.845 174.900 0.065 0.000 1.217 703 G CA 0.984 46.113 45.100 0.047 0.000 0.994 703 G HN 0.950 nan 8.290 nan 0.000 0.549 704 K N 0.723 121.152 120.400 0.049 0.000 2.418 704 K HA 0.271 4.586 4.320 -0.008 0.000 0.195 704 K C 1.364 177.998 176.600 0.057 0.000 1.035 704 K CA 0.473 56.792 56.287 0.053 0.000 1.003 704 K CB 0.234 32.753 32.500 0.031 0.000 0.793 704 K HN 0.425 nan 8.250 nan 0.000 0.494 705 R N 1.716 122.242 120.500 0.044 0.000 2.410 705 R HA 0.231 4.566 4.340 -0.008 0.000 0.288 705 R C -0.737 175.557 176.300 -0.011 0.000 1.051 705 R CA -0.278 55.831 56.100 0.015 0.000 1.021 705 R CB 1.097 31.400 30.300 0.005 0.000 1.032 705 R HN 0.057 nan 8.270 nan 0.000 0.481 706 K N 3.245 123.605 120.400 -0.067 0.000 2.422 706 K HA 0.461 4.776 4.320 -0.008 0.000 0.251 706 K C -1.288 175.223 176.600 -0.148 0.000 0.933 706 K CA -0.576 55.590 56.287 -0.200 0.000 0.798 706 K CB 1.313 33.680 32.500 -0.223 0.000 1.238 706 K HN 0.446 nan 8.250 nan 0.000 0.428 707 I N 2.895 123.361 120.570 -0.175 0.000 2.545 707 I HA 0.336 4.501 4.170 -0.008 0.000 0.292 707 I C -0.879 175.168 176.117 -0.117 0.000 1.040 707 I CA -0.852 60.383 61.300 -0.108 0.000 1.068 707 I CB 2.205 40.161 38.000 -0.073 0.000 1.251 707 I HN 0.492 nan 8.210 nan 0.000 0.424 708 K N 6.989 127.339 120.400 -0.083 0.000 2.307 708 K HA 0.648 4.963 4.320 -0.008 0.000 0.263 708 K C -1.621 174.948 176.600 -0.052 0.000 0.973 708 K CA -0.501 55.743 56.287 -0.072 0.000 0.846 708 K CB 1.147 33.611 32.500 -0.059 0.000 1.100 708 K HN 0.588 nan 8.250 nan 0.000 0.438 709 L N 5.694 126.887 121.223 -0.050 0.000 2.295 709 L HA 0.477 4.811 4.340 -0.008 0.000 0.281 709 L C 0.192 177.039 176.870 -0.039 0.000 1.018 709 L CA -0.854 53.963 54.840 -0.039 0.000 0.841 709 L CB 1.298 43.335 42.059 -0.037 0.000 1.218 709 L HN 0.594 nan 8.230 nan 0.000 0.424 710 R N 2.940 123.422 120.500 -0.031 0.000 2.738 710 R HA 0.171 4.506 4.340 -0.008 0.000 0.275 710 R C -1.423 174.861 176.300 -0.026 0.000 1.121 710 R CA -1.469 54.614 56.100 -0.028 0.000 1.207 710 R CB 0.122 30.409 30.300 -0.022 0.000 1.141 710 R HN 0.251 nan 8.270 nan 0.000 0.571 711 P HA -0.226 nan 4.420 nan 0.000 0.217 711 P C 0.445 177.736 177.300 -0.014 0.000 1.151 711 P CA 1.486 64.574 63.100 -0.021 0.000 0.849 711 P CB 0.216 31.905 31.700 -0.018 0.000 0.787 712 E N -0.543 119.650 120.200 -0.013 0.000 2.058 712 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 712 E C 1.962 178.557 176.600 -0.008 0.000 0.997 712 E CA 1.379 57.774 56.400 -0.009 0.000 0.801 712 E CB -0.617 29.077 29.700 -0.009 0.000 0.746 712 E HN 0.304 nan 8.360 nan 0.000 0.450 713 E N 0.065 120.257 120.200 -0.012 0.000 2.106 713 E HA -0.080 4.264 4.350 -0.008 0.000 0.192 713 E C 1.969 178.565 176.600 -0.008 0.000 0.984 713 E CA 0.625 57.019 56.400 -0.011 0.000 0.806 713 E CB -0.095 29.596 29.700 -0.016 0.000 0.750 713 E HN 0.214 nan 8.360 nan 0.000 0.458 714 L N 0.620 121.836 121.223 -0.012 0.000 2.141 714 L HA -0.170 4.165 4.340 -0.008 0.000 0.209 714 L C 2.580 179.450 176.870 -0.001 0.000 1.094 714 L CA 0.947 55.782 54.840 -0.009 0.000 0.763 714 L CB -0.413 41.635 42.059 -0.018 0.000 0.908 714 L HN 0.210 nan 8.230 nan 0.000 0.437 715 Q N 0.719 120.518 119.800 -0.001 0.000 2.181 715 Q HA -0.208 4.127 4.340 -0.008 0.000 0.205 715 Q C 1.888 177.895 176.000 0.011 0.000 0.980 715 Q CA 1.320 57.127 55.803 0.006 0.000 0.862 715 Q CB 0.126 28.867 28.738 0.004 0.000 0.905 715 Q HN 0.369 nan 8.270 nan 0.000 0.429 716 K N 0.196 120.600 120.400 0.008 0.000 2.365 716 K HA -0.038 4.277 4.320 -0.008 0.000 0.199 716 K C 1.771 178.380 176.600 0.015 0.000 1.045 716 K CA 0.852 57.145 56.287 0.010 0.000 0.962 716 K CB -0.064 32.439 32.500 0.005 0.000 0.759 716 K HN 0.286 nan 8.250 nan 0.000 0.469 717 V N -1.747 118.178 119.914 0.018 0.000 3.444 717 V HA 0.170 4.285 4.120 -0.008 0.000 0.308 717 V C 0.326 176.445 176.094 0.042 0.000 1.371 717 V CA -0.462 61.854 62.300 0.026 0.000 1.141 717 V CB -0.416 31.421 31.823 0.022 0.000 1.037 717 V HN -0.121 nan 8.190 nan 0.000 0.433 718 T N 2.274 116.854 114.554 0.042 0.000 2.870 718 T HA 0.610 4.955 4.350 -0.008 0.000 0.300 718 T C 0.493 175.236 174.700 0.072 0.000 0.989 718 T CA 0.894 63.033 62.100 0.065 0.000 1.139 718 T CB 0.999 69.899 68.868 0.053 0.000 0.920 718 T HN 0.870 nan 8.240 nan 0.000 0.537 719 G N 1.716 110.582 108.800 0.110 0.000 2.682 719 G HA2 0.523 4.478 3.960 -0.008 0.000 0.303 719 G HA3 0.523 4.478 3.960 -0.008 0.000 0.303 719 G C -1.502 173.442 174.900 0.073 0.000 1.341 719 G CA -0.741 44.406 45.100 0.077 0.000 0.784 719 G HN 0.451 nan 8.290 nan 0.000 0.497 720 E N 0.584 120.779 120.200 -0.008 0.000 2.331 720 E HA 0.220 4.565 4.350 -0.008 0.000 0.272 720 E C 0.502 176.949 176.600 -0.256 0.000 1.036 720 E CA -0.541 55.788 56.400 -0.118 0.000 0.864 720 E CB 1.656 31.294 29.700 -0.103 0.000 1.035 720 E HN 0.534 nan 8.360 nan 0.000 0.408 721 R N 0.447 120.546 120.500 -0.669 0.000 2.537 721 R HA 0.031 4.366 4.340 -0.008 0.000 0.281 721 R C 0.941 177.011 176.300 -0.383 0.000 0.988 721 R CA 1.455 56.963 56.100 -0.986 0.000 1.077 721 R CB -0.170 29.375 30.300 -1.259 0.000 0.932 721 R HN 0.773 nan 8.270 nan 0.000 0.409 722 G N 3.280 111.947 108.800 -0.221 0.000 2.195 722 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.246 722 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.246 722 G C 0.100 174.950 174.900 -0.084 0.000 0.984 722 G CA -0.029 44.989 45.100 -0.137 0.000 0.633 722 G HN 0.570 nan 8.290 nan 0.000 0.525 723 R N 0.224 120.687 120.500 -0.061 0.000 2.652 723 R HA 0.415 4.750 4.340 -0.008 0.000 0.271 723 R C 1.875 178.170 176.300 -0.008 0.000 1.129 723 R CA 0.196 56.279 56.100 -0.028 0.000 1.200 723 R CB 0.020 30.311 30.300 -0.015 0.000 1.146 723 R HN 0.601 nan 8.270 nan 0.000 0.581 724 R N -0.161 120.338 120.500 -0.001 0.000 2.276 724 R HA 0.179 4.514 4.340 -0.008 0.000 0.196 724 R C 0.623 176.933 176.300 0.016 0.000 0.961 724 R CA 0.563 56.665 56.100 0.004 0.000 1.024 724 R CB -0.103 30.199 30.300 0.002 0.000 0.940 724 R HN 0.755 nan 8.270 nan 0.000 0.480 725 G N 0.523 109.339 108.800 0.026 0.000 2.746 725 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.685 725 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.685 725 G C -0.787 174.127 174.900 0.023 0.000 1.350 725 G CA -0.397 44.723 45.100 0.033 0.000 0.837 725 G HN 0.148 nan 8.290 nan 0.000 0.564 726 T N 1.105 115.673 114.554 0.024 0.000 2.767 726 T HA 0.474 4.819 4.350 -0.008 0.000 0.288 726 T C 0.548 175.257 174.700 0.015 0.000 0.963 726 T CA -0.260 61.851 62.100 0.018 0.000 1.019 726 T CB 1.468 70.346 68.868 0.017 0.000 0.923 726 T HN 0.943 nan 8.240 nan 0.000 0.468 727 L N 5.195 126.425 121.223 0.012 0.000 2.418 727 L HA 0.298 4.633 4.340 -0.008 0.000 0.274 727 L C -0.254 176.622 176.870 0.009 0.000 1.135 727 L CA 0.369 55.215 54.840 0.011 0.000 0.870 727 L CB -0.014 42.051 42.059 0.010 0.000 1.154 727 L HN 0.528 nan 8.230 nan 0.000 0.462 728 M N 5.278 124.884 119.600 0.009 0.000 2.101 728 M HA 0.366 4.841 4.480 -0.008 0.000 0.340 728 M C -0.087 176.216 176.300 0.005 0.000 1.057 728 M CA -0.818 54.486 55.300 0.006 0.000 0.984 728 M CB 1.038 33.642 32.600 0.006 0.000 1.560 728 M HN 0.399 nan 8.290 nan 0.000 0.435 729 R N 1.595 122.096 120.500 0.003 0.000 2.484 729 R HA 0.329 4.664 4.340 -0.008 0.000 0.293 729 R C 1.136 177.437 176.300 0.002 0.000 1.023 729 R CA 0.684 56.785 56.100 0.003 0.000 1.037 729 R CB -0.706 29.595 30.300 0.002 0.000 0.951 729 R HN 1.023 nan 8.270 nan 0.000 0.418 730 G N 2.662 111.464 108.800 0.004 0.000 2.212 730 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.255 730 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.255 730 G C -0.068 174.835 174.900 0.005 0.000 1.062 730 G CA -0.037 45.065 45.100 0.004 0.000 0.815 730 G HN 0.488 nan 8.290 nan 0.000 0.497 731 L N 0.033 121.261 121.223 0.008 0.000 3.110 731 L HA 0.418 4.753 4.340 -0.008 0.000 0.266 731 L C 0.989 177.870 176.870 0.017 0.000 1.257 731 L CA 0.101 54.949 54.840 0.012 0.000 1.038 731 L CB 0.366 42.432 42.059 0.013 0.000 1.395 731 L HN 0.467 nan 8.230 nan 0.000 0.566 732 Q N 0.023 119.832 119.800 0.016 0.000 2.205 732 Q HA 0.520 4.855 4.340 -0.008 0.000 0.249 732 Q C -0.135 175.877 176.000 0.020 0.000 0.948 732 Q CA -0.877 54.937 55.803 0.017 0.000 0.895 732 Q CB 1.084 29.831 28.738 0.015 0.000 1.249 732 Q HN 0.108 nan 8.270 nan 0.000 0.458 733 R N 0.228 120.741 120.500 0.020 0.000 3.336 733 R HA -0.192 4.143 4.340 -0.008 0.000 0.260 733 R C -0.687 175.631 176.300 0.030 0.000 1.032 733 R CA 0.109 56.222 56.100 0.021 0.000 0.693 733 R CB -2.254 28.057 30.300 0.018 0.000 1.134 733 R HN 0.561 nan 8.270 nan 0.000 0.433 734 I N 1.815 122.406 120.570 0.035 0.000 2.598 734 I HA -0.075 4.090 4.170 -0.008 0.000 0.284 734 I C 1.432 177.580 176.117 0.053 0.000 1.140 734 I CA 0.697 62.027 61.300 0.050 0.000 1.420 734 I CB 0.484 38.520 38.000 0.059 0.000 1.387 734 I HN 0.294 nan 8.210 nan 0.000 0.553 735 D N 4.819 125.258 120.400 0.065 0.000 2.454 735 D HA 0.123 4.757 4.640 -0.008 0.000 0.214 735 D C 0.252 176.582 176.300 0.051 0.000 1.088 735 D CA -0.054 53.975 54.000 0.049 0.000 0.855 735 D CB 0.458 41.279 40.800 0.033 0.000 1.025 735 D HN 0.366 nan 8.370 nan 0.000 0.502 736 R N -0.130 120.425 120.500 0.093 0.000 2.651 736 R HA 0.716 5.051 4.340 -0.008 0.000 0.278 736 R C -1.764 174.641 176.300 0.176 0.000 1.010 736 R CA -0.927 55.222 56.100 0.082 0.000 0.896 736 R CB 3.084 33.346 30.300 -0.064 0.000 1.211 736 R HN -0.126 nan 8.270 nan 0.000 0.456 737 V N 1.280 121.271 119.914 0.130 0.000 2.760 737 V HA 0.382 4.497 4.120 -0.008 0.000 0.309 737 V C -0.723 175.410 176.094 0.066 0.000 1.077 737 V CA -0.797 61.572 62.300 0.114 0.000 0.910 737 V CB 2.096 33.977 31.823 0.096 0.000 1.008 737 V HN 0.767 nan 8.190 nan 0.000 0.424 738 E N 3.940 124.167 120.200 0.046 0.000 2.222 738 E HA 0.700 5.045 4.350 -0.008 0.000 0.267 738 E C -1.679 174.881 176.600 -0.066 0.000 0.884 738 E CA -0.658 55.743 56.400 0.001 0.000 0.764 738 E CB 1.939 31.659 29.700 0.034 0.000 1.169 738 E HN 0.667 nan 8.360 nan 0.000 0.413 739 I N 3.256 123.765 120.570 -0.101 0.000 2.436 739 I HA 0.257 4.422 4.170 -0.008 0.000 0.289 739 I C -0.845 175.215 176.117 -0.095 0.000 1.010 739 I CA -0.869 60.340 61.300 -0.150 0.000 1.098 739 I CB 1.856 39.692 38.000 -0.273 0.000 1.266 739 I HN 0.439 nan 8.210 nan 0.000 0.434 740 D N 4.483 124.835 120.400 -0.079 0.000 2.381 740 D HA 0.383 5.018 4.640 -0.008 0.000 0.235 740 D C -1.088 175.179 176.300 -0.056 0.000 1.068 740 D CA -0.181 53.786 54.000 -0.054 0.000 0.832 740 D CB 1.632 42.408 40.800 -0.040 0.000 1.101 740 D HN 0.315 nan 8.370 nan 0.000 0.515 741 S N 4.227 119.898 115.700 -0.048 0.000 2.622 741 S HA 0.432 4.897 4.470 -0.008 0.000 0.283 741 S C -1.978 172.605 174.600 -0.030 0.000 1.197 741 S CA -0.893 57.282 58.200 -0.043 0.000 1.146 741 S CB 1.240 64.412 63.200 -0.046 0.000 1.007 741 S HN 0.453 nan 8.310 nan 0.000 0.478 742 P HA 0.000 nan 4.420 nan 0.000 0.216 742 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 742 P CB 0.000 31.690 31.700 -0.017 0.000 0.726