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 1qax_1_B DATA FIRST_RESID 504 DATA SEQUENCE DSRLPAFRNL SPAARLDHIG QLLGLSHDDV SLLANAGALP MDIANGMIEN DATA SEQUENCE VIGTFELPYA VASNFQINGR DVLVPLVVEE PSIVAAASYM AKLARANGGF DATA SEQUENCE TTSSSAPLMH AQVQIVGIQD PLNARLSLLR RKDEIIELAN RKDQLLNSLG DATA SEQUENCE GGCRDIEVHT FADTPRGPML VAHLIVDVRD AMGANTVNTM AEAVAPLMEA DATA SEQUENCE ITGGQVRLRI LSNLADLRLA RAQVRITPQQ LETAEFSGEA VIEGILDAYA DATA SEQUENCE FAAVDPYRAA THNKGIMNGI DPLIVATGND WRAVEAGAHA YACRSGHYGS DATA SEQUENCE LTTWEKDNNG HLVGTLEMPM PVGLVGGATK THPLAQLSLR ILGVKTAQAL DATA SEQUENCE AEIAVAVGLA QNLGAMRALA TE 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 504 D HA 0.000 nan 4.640 nan 0.000 0.175 504 D C 0.000 176.288 176.300 -0.021 0.000 2.045 504 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 504 D CB 0.000 40.802 40.800 0.003 0.000 0.688 505 S N 2.748 118.442 115.700 -0.010 0.000 2.436 505 S HA 0.070 4.540 4.470 0.000 0.000 0.228 505 S C 0.979 175.557 174.600 -0.037 0.000 1.014 505 S CA -0.028 58.159 58.200 -0.021 0.000 0.950 505 S CB -0.111 63.103 63.200 0.024 0.000 0.784 505 S HN 0.442 nan 8.310 nan 0.000 0.504 506 R N 1.348 121.841 120.500 -0.013 0.000 2.484 506 R HA 0.308 4.648 4.340 0.000 0.000 0.293 506 R C -0.890 175.410 176.300 -0.000 0.000 1.023 506 R CA 0.325 56.421 56.100 -0.006 0.000 1.037 506 R CB 0.024 30.331 30.300 0.012 0.000 0.951 506 R HN 0.372 nan 8.270 nan 0.000 0.418 507 L N 6.112 127.324 121.223 -0.020 0.000 2.417 507 L HA 0.352 4.692 4.340 0.000 0.000 0.259 507 L C -1.953 174.972 176.870 0.091 0.000 1.023 507 L CA -2.175 52.673 54.840 0.013 0.000 0.901 507 L CB 1.499 43.380 42.059 -0.297 0.000 1.227 507 L HN 0.427 nan 8.230 nan 0.000 0.454 508 P HA 0.069 nan 4.420 nan 0.000 0.268 508 P C 0.594 177.944 177.300 0.084 0.000 1.204 508 P CA 0.126 63.268 63.100 0.070 0.000 0.768 508 P CB 1.462 33.186 31.700 0.041 0.000 0.842 509 A N 2.011 124.876 122.820 0.076 0.000 2.774 509 A HA -0.277 4.043 4.320 0.000 0.000 0.290 509 A C 0.969 178.611 177.584 0.096 0.000 1.484 509 A CA 0.979 53.051 52.037 0.058 0.000 0.863 509 A CB -2.900 16.107 19.000 0.012 0.000 0.989 509 A HN 0.536 nan 8.150 nan 0.000 0.554 510 F N 0.991 120.935 119.950 -0.010 0.000 2.134 510 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 510 F C 2.357 178.164 175.800 0.012 0.000 1.097 510 F CA 2.163 60.169 58.000 0.011 0.000 1.264 510 F CB -0.180 38.854 39.000 0.057 0.000 1.001 510 F HN 0.597 nan 8.300 nan 0.000 0.479 511 R N -0.403 120.164 120.500 0.111 0.000 2.237 511 R HA -0.071 4.269 4.340 0.000 0.000 0.219 511 R C 1.300 177.571 176.300 -0.047 0.000 1.080 511 R CA 1.406 57.514 56.100 0.013 0.000 0.995 511 R CB -0.749 29.581 30.300 0.051 0.000 0.875 511 R HN 0.241 nan 8.270 nan 0.000 0.462 512 N N 0.522 119.195 118.700 -0.045 0.000 2.395 512 N HA 0.043 4.783 4.740 0.000 0.000 0.175 512 N C 0.133 175.589 175.510 -0.090 0.000 1.029 512 N CA 0.258 53.276 53.050 -0.054 0.000 0.897 512 N CB 0.010 38.477 38.487 -0.033 0.000 0.991 512 N HN 0.052 nan 8.380 nan 0.000 0.441 513 L N 0.821 121.958 121.223 -0.143 0.000 2.482 513 L HA 0.034 4.374 4.340 0.000 0.000 0.273 513 L C 1.096 177.858 176.870 -0.181 0.000 1.228 513 L CA 0.404 55.138 54.840 -0.177 0.000 0.827 513 L CB 0.211 42.107 42.059 -0.272 0.000 1.099 513 L HN -0.096 nan 8.230 nan 0.000 0.494 514 S N 1.960 117.579 115.700 -0.134 0.000 2.592 514 S HA 0.249 4.719 4.470 0.000 0.000 0.271 514 S C -1.546 172.975 174.600 -0.132 0.000 1.326 514 S CA -1.090 57.046 58.200 -0.106 0.000 1.024 514 S CB 0.804 63.964 63.200 -0.068 0.000 0.921 514 S HN 0.472 nan 8.310 nan 0.000 0.527 515 P HA -0.133 nan 4.420 nan 0.000 0.216 515 P C 1.149 178.413 177.300 -0.060 0.000 1.154 515 P CA 1.889 64.939 63.100 -0.084 0.000 0.865 515 P CB -0.005 31.669 31.700 -0.042 0.000 0.789 516 A N -0.356 122.439 122.820 -0.042 0.000 1.898 516 A HA -0.064 4.256 4.320 0.000 0.000 0.216 516 A C 2.318 179.895 177.584 -0.011 0.000 1.181 516 A CA 1.944 53.970 52.037 -0.017 0.000 0.620 516 A CB -1.581 17.411 19.000 -0.013 0.000 0.819 516 A HN 0.187 nan 8.150 nan 0.000 0.442 517 A N -0.081 122.717 122.820 -0.037 0.000 1.933 517 A HA -0.172 4.148 4.320 0.000 0.000 0.218 517 A C 2.245 179.826 177.584 -0.006 0.000 1.175 517 A CA 1.538 53.559 52.037 -0.026 0.000 0.628 517 A CB -0.445 18.519 19.000 -0.060 0.000 0.814 517 A HN 0.565 nan 8.150 nan 0.000 0.444 518 R N -1.302 119.135 120.500 -0.104 0.000 2.066 518 R HA -0.068 4.272 4.340 0.000 0.000 0.232 518 R C 2.060 178.464 176.300 0.174 0.000 1.131 518 R CA 1.344 57.362 56.100 -0.137 0.000 0.955 518 R CB -0.569 29.377 30.300 -0.589 0.000 0.851 518 R HN 0.460 nan 8.270 nan 0.000 0.432 519 L N 1.567 122.849 121.223 0.098 0.000 2.191 519 L HA -0.155 4.185 4.340 0.000 0.000 0.212 519 L C 1.215 178.157 176.870 0.120 0.000 1.103 519 L CA 1.837 56.748 54.840 0.118 0.000 0.769 519 L CB -0.366 41.730 42.059 0.061 0.000 0.908 519 L HN 0.087 nan 8.230 nan 0.000 0.438 520 D N -1.723 118.748 120.400 0.118 0.000 2.103 520 D HA -0.207 4.433 4.640 0.000 0.000 0.199 520 D C 1.975 178.377 176.300 0.170 0.000 0.978 520 D CA 1.403 55.473 54.000 0.117 0.000 0.829 520 D CB -0.191 40.666 40.800 0.095 0.000 0.981 520 D HN 0.484 nan 8.370 nan 0.000 0.464 521 H N 0.616 119.762 119.070 0.126 0.000 2.387 521 H HA -0.030 4.526 4.556 0.000 0.000 0.299 521 H C 1.855 177.274 175.328 0.151 0.000 1.090 521 H CA 1.002 57.145 56.048 0.158 0.000 1.332 521 H CB -0.080 29.834 29.762 0.253 0.000 1.386 521 H HN 0.004 nan 8.280 nan 0.000 0.516 522 I N -0.194 120.456 120.570 0.133 0.000 2.617 522 I HA -0.036 4.134 4.170 0.000 0.000 0.256 522 I C 2.560 178.679 176.117 0.003 0.000 1.167 522 I CA 1.147 62.462 61.300 0.025 0.000 1.469 522 I CB -1.488 36.596 38.000 0.139 0.000 1.098 522 I HN 0.427 nan 8.210 nan 0.000 0.436 523 G N 0.459 109.284 108.800 0.041 0.000 2.404 523 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 523 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 523 G C 1.559 176.466 174.900 0.012 0.000 1.174 523 G CA 0.225 45.343 45.100 0.031 0.000 0.780 523 G HN 0.393 nan 8.290 nan 0.000 0.537 524 Q N -0.358 119.449 119.800 0.011 0.000 2.046 524 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 524 Q C 2.547 178.528 176.000 -0.031 0.000 0.975 524 Q CA 0.868 56.674 55.803 0.005 0.000 0.836 524 Q CB -0.280 28.477 28.738 0.033 0.000 0.896 524 Q HN 0.444 nan 8.270 nan 0.000 0.428 525 L N 0.675 121.841 121.223 -0.096 0.000 1.971 525 L HA -0.238 4.102 4.340 0.000 0.000 0.215 525 L C 2.130 178.961 176.870 -0.065 0.000 1.072 525 L CA 1.418 56.186 54.840 -0.120 0.000 0.758 525 L CB -0.157 41.759 42.059 -0.238 0.000 0.889 525 L HN 0.245 nan 8.230 nan 0.000 0.433 526 L N -0.605 120.585 121.223 -0.054 0.000 2.291 526 L HA 0.034 4.374 4.340 0.000 0.000 0.214 526 L C 1.373 178.235 176.870 -0.015 0.000 1.120 526 L CA 0.636 55.459 54.840 -0.028 0.000 0.799 526 L CB -0.716 41.332 42.059 -0.017 0.000 0.925 526 L HN 0.623 nan 8.230 nan 0.000 0.446 527 G N 0.964 109.758 108.800 -0.010 0.000 2.212 527 G HA2 -0.255 3.705 3.960 0.000 0.000 0.255 527 G HA3 -0.255 3.705 3.960 0.000 0.000 0.255 527 G C 0.029 174.931 174.900 0.004 0.000 1.062 527 G CA -0.285 44.816 45.100 0.001 0.000 0.815 527 G HN 0.192 nan 8.290 nan 0.000 0.497 528 L N 1.136 122.362 121.223 0.004 0.000 2.439 528 L HA 0.457 4.797 4.340 0.000 0.000 0.269 528 L C 1.587 178.457 176.870 0.001 0.000 1.179 528 L CA -0.018 54.822 54.840 -0.001 0.000 0.828 528 L CB 0.945 43.004 42.059 0.001 0.000 1.106 528 L HN 0.511 nan 8.230 nan 0.000 0.467 529 S N -0.569 115.113 115.700 -0.030 0.000 2.608 529 S HA 0.032 4.502 4.470 0.000 0.000 0.261 529 S C 0.951 175.509 174.600 -0.071 0.000 1.314 529 S CA -0.138 58.026 58.200 -0.061 0.000 0.992 529 S CB 0.534 63.640 63.200 -0.156 0.000 0.935 529 S HN 0.780 nan 8.310 nan 0.000 0.564 530 H N -0.826 118.246 119.070 0.003 0.000 2.521 530 H HA 0.068 4.624 4.556 0.000 0.000 0.286 530 H C 0.932 176.259 175.328 -0.002 0.000 1.034 530 H CA 1.293 57.343 56.048 0.002 0.000 1.278 530 H CB -0.345 29.418 29.762 0.002 0.000 1.386 530 H HN 0.549 nan 8.280 nan 0.000 0.567 531 D N 1.175 121.279 120.400 -0.492 0.000 2.097 531 D HA -0.129 4.511 4.640 0.000 0.000 0.197 531 D C 1.508 177.734 176.300 -0.124 0.000 0.984 531 D CA 1.179 55.014 54.000 -0.275 0.000 0.826 531 D CB -0.141 40.481 40.800 -0.297 0.000 0.973 531 D HN 0.460 nan 8.370 nan 0.000 0.460 532 D N 0.529 120.861 120.400 -0.113 0.000 2.084 532 D HA -0.096 4.544 4.640 0.000 0.000 0.196 532 D C 2.365 178.639 176.300 -0.044 0.000 0.985 532 D CA 0.489 54.450 54.000 -0.064 0.000 0.826 532 D CB -0.293 40.476 40.800 -0.050 0.000 0.978 532 D HN 0.028 nan 8.370 nan 0.000 0.456 533 V N 1.161 121.060 119.914 -0.024 0.000 2.392 533 V HA -0.224 3.896 4.120 0.000 0.000 0.249 533 V C 2.473 178.561 176.094 -0.010 0.000 1.059 533 V CA 1.604 63.901 62.300 -0.004 0.000 1.051 533 V CB -0.514 31.326 31.823 0.029 0.000 0.658 533 V HN 0.124 nan 8.190 nan 0.000 0.455 534 S N -0.241 115.456 115.700 -0.005 0.000 2.419 534 S HA -0.063 4.407 4.470 0.000 0.000 0.233 534 S C 1.838 176.424 174.600 -0.023 0.000 1.016 534 S CA 1.151 59.350 58.200 -0.002 0.000 0.974 534 S CB -0.314 62.895 63.200 0.015 0.000 0.786 534 S HN 0.500 nan 8.310 nan 0.000 0.492 535 L N 0.504 121.703 121.223 -0.040 0.000 2.131 535 L HA -0.068 4.272 4.340 0.000 0.000 0.210 535 L C 1.906 178.729 176.870 -0.078 0.000 1.092 535 L CA 1.079 55.888 54.840 -0.051 0.000 0.759 535 L CB -0.337 41.688 42.059 -0.056 0.000 0.903 535 L HN 0.321 nan 8.230 nan 0.000 0.435 536 L N -1.700 119.465 121.223 -0.097 0.000 2.408 536 L HA 0.100 4.440 4.340 0.000 0.000 0.215 536 L C 2.666 179.497 176.870 -0.065 0.000 1.081 536 L CA 0.463 55.226 54.840 -0.128 0.000 0.840 536 L CB -0.416 41.539 42.059 -0.172 0.000 1.002 536 L HN 0.110 nan 8.230 nan 0.000 0.468 537 A N 0.093 122.891 122.820 -0.037 0.000 1.841 537 A HA -0.057 4.263 4.320 0.000 0.000 0.214 537 A C 1.023 178.596 177.584 -0.018 0.000 1.195 537 A CA 0.887 52.913 52.037 -0.018 0.000 0.611 537 A CB -0.432 18.566 19.000 -0.004 0.000 0.835 537 A HN 0.374 nan 8.150 nan 0.000 0.443 538 N N 0.433 119.123 118.700 -0.017 0.000 2.455 538 N HA 0.460 5.200 4.740 0.000 0.000 0.280 538 N C -0.264 175.235 175.510 -0.019 0.000 1.055 538 N CA 0.099 53.140 53.050 -0.014 0.000 0.961 538 N CB 1.350 39.832 38.487 -0.008 0.000 1.121 538 N HN 0.435 nan 8.380 nan 0.000 0.476 539 A N 1.030 123.839 122.820 -0.018 0.000 2.406 539 A HA 0.488 4.808 4.320 0.000 0.000 0.243 539 A C 1.215 178.790 177.584 -0.014 0.000 1.082 539 A CA 0.580 52.607 52.037 -0.017 0.000 0.786 539 A CB -0.081 18.908 19.000 -0.018 0.000 1.029 539 A HN 0.904 nan 8.150 nan 0.000 0.495 540 G N -0.992 107.802 108.800 -0.011 0.000 2.131 540 G HA2 0.142 4.102 3.960 0.000 0.000 0.201 540 G HA3 0.142 4.102 3.960 0.000 0.000 0.201 540 G C 0.927 175.815 174.900 -0.021 0.000 1.000 540 G CA 0.834 45.925 45.100 -0.014 0.000 0.680 540 G HN 1.909 nan 8.290 nan 0.000 0.514 541 A N -0.896 121.914 122.820 -0.016 0.000 1.986 541 A HA 0.293 4.613 4.320 0.000 0.000 0.220 541 A C 1.422 178.969 177.584 -0.063 0.000 1.171 541 A CA 1.770 53.794 52.037 -0.021 0.000 0.640 541 A CB 0.001 19.007 19.000 0.010 0.000 0.811 541 A HN 1.406 nan 8.150 nan 0.000 0.451 542 L N 2.078 123.244 121.223 -0.095 0.000 2.272 542 L HA 0.379 4.719 4.340 0.000 0.000 0.284 542 L C -2.233 174.576 176.870 -0.101 0.000 1.045 542 L CA -2.342 52.385 54.840 -0.188 0.000 0.842 542 L CB 0.967 42.843 42.059 -0.305 0.000 1.224 542 L HN 0.055 nan 8.230 nan 0.000 0.430 543 P HA 0.021 nan 4.420 nan 0.000 0.269 543 P C 0.752 178.026 177.300 -0.043 0.000 1.209 543 P CA -0.427 62.643 63.100 -0.050 0.000 0.776 543 P CB 0.823 32.497 31.700 -0.043 0.000 0.876 544 M N 1.833 121.418 119.600 -0.025 0.000 2.149 544 M HA -0.150 4.330 4.480 0.000 0.000 0.261 544 M C 1.688 177.979 176.300 -0.015 0.000 1.064 544 M CA 1.859 57.151 55.300 -0.015 0.000 1.102 544 M CB -1.401 31.195 32.600 -0.006 0.000 1.369 544 M HN 0.525 nan 8.290 nan 0.000 0.408 545 D N -0.525 119.864 120.400 -0.017 0.000 2.263 545 D HA -0.174 4.466 4.640 0.000 0.000 0.208 545 D C 1.741 178.030 176.300 -0.018 0.000 0.971 545 D CA 1.004 54.996 54.000 -0.014 0.000 0.867 545 D CB -0.155 40.637 40.800 -0.013 0.000 0.929 545 D HN 0.281 nan 8.370 nan 0.000 0.492 546 I N 1.522 122.074 120.570 -0.030 0.000 2.494 546 I HA -0.028 4.142 4.170 0.000 0.000 0.250 546 I C 2.823 178.921 176.117 -0.032 0.000 1.112 546 I CA 0.606 61.884 61.300 -0.037 0.000 1.438 546 I CB -1.131 36.830 38.000 -0.064 0.000 1.111 546 I HN 0.003 nan 8.210 nan 0.000 0.431 547 A N 0.872 123.672 122.820 -0.033 0.000 1.933 547 A HA -0.229 4.091 4.320 0.000 0.000 0.218 547 A C 2.011 179.597 177.584 0.003 0.000 1.175 547 A CA 1.945 53.974 52.037 -0.013 0.000 0.628 547 A CB -0.834 18.162 19.000 -0.007 0.000 0.814 547 A HN 0.437 nan 8.150 nan 0.000 0.444 548 N N -0.218 118.481 118.700 -0.001 0.000 2.521 548 N HA 0.038 4.778 4.740 0.000 0.000 0.188 548 N C 1.399 176.910 175.510 0.002 0.000 1.146 548 N CA 1.092 54.144 53.050 0.003 0.000 0.893 548 N CB -0.199 38.289 38.487 0.001 0.000 0.975 548 N HN 0.318 nan 8.380 nan 0.000 0.451 549 G N -0.506 108.294 108.800 -0.001 0.000 2.545 549 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 549 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 549 G C 1.399 176.300 174.900 0.003 0.000 1.144 549 G CA 0.104 45.203 45.100 -0.001 0.000 0.813 549 G HN 0.235 nan 8.290 nan 0.000 0.531 550 M N 0.214 119.819 119.600 0.008 0.000 2.095 550 M HA 0.195 4.675 4.480 0.000 0.000 0.257 550 M C 0.902 177.208 176.300 0.010 0.000 1.089 550 M CA 0.800 56.108 55.300 0.014 0.000 1.138 550 M CB -0.294 32.324 32.600 0.031 0.000 1.303 550 M HN -0.042 nan 8.290 nan 0.000 0.422 551 I N 0.439 121.018 120.570 0.015 0.000 3.276 551 I HA 0.066 4.236 4.170 0.000 0.000 0.306 551 I C 1.236 177.357 176.117 0.006 0.000 1.060 551 I CA 0.262 61.569 61.300 0.011 0.000 1.133 551 I CB 0.427 38.440 38.000 0.021 0.000 1.473 551 I HN 0.160 nan 8.210 nan 0.000 0.649 552 E N 1.343 121.545 120.200 0.003 0.000 2.045 552 E HA 0.028 4.378 4.350 0.000 0.000 0.195 552 E C 0.449 177.053 176.600 0.005 0.000 0.953 552 E CA 0.817 57.218 56.400 0.002 0.000 0.859 552 E CB -0.069 29.630 29.700 -0.003 0.000 0.854 552 E HN 0.410 nan 8.360 nan 0.000 0.471 553 N N 1.127 119.831 118.700 0.006 0.000 3.091 553 N HA 0.087 4.827 4.740 0.000 0.000 0.301 553 N C -1.073 174.447 175.510 0.015 0.000 1.325 553 N CA 0.007 53.063 53.050 0.009 0.000 1.143 553 N CB 0.067 38.558 38.487 0.007 0.000 1.450 553 N HN -0.077 nan 8.380 nan 0.000 0.542 554 V N 1.668 121.593 119.914 0.017 0.000 2.694 554 V HA -0.018 4.102 4.120 0.000 0.000 0.306 554 V C 1.736 177.845 176.094 0.024 0.000 1.054 554 V CA 0.431 62.746 62.300 0.025 0.000 1.161 554 V CB 0.360 32.197 31.823 0.023 0.000 0.916 554 V HN 0.433 nan 8.190 nan 0.000 0.490 555 I N 0.763 121.352 120.570 0.032 0.000 4.655 555 I HA 0.698 4.868 4.170 0.000 0.000 0.333 555 I C 0.636 176.775 176.117 0.036 0.000 1.312 555 I CA 0.475 61.794 61.300 0.030 0.000 1.270 555 I CB 0.879 38.898 38.000 0.031 0.000 1.318 555 I HN 0.693 nan 8.210 nan 0.000 0.456 556 G N 1.466 110.294 108.800 0.048 0.000 2.510 556 G HA2 0.532 4.492 3.960 0.000 0.000 0.277 556 G HA3 0.532 4.492 3.960 0.000 0.000 0.277 556 G C -1.248 173.695 174.900 0.072 0.000 1.223 556 G CA 0.246 45.378 45.100 0.053 0.000 0.887 556 G HN 0.246 nan 8.290 nan 0.000 0.485 557 T N -2.245 112.361 114.554 0.088 0.000 3.032 557 T HA 0.602 4.952 4.350 0.000 0.000 0.312 557 T C -1.584 173.213 174.700 0.162 0.000 1.078 557 T CA -0.422 61.749 62.100 0.119 0.000 1.028 557 T CB 1.896 70.810 68.868 0.077 0.000 1.091 557 T HN 0.766 nan 8.240 nan 0.000 0.457 558 F N 1.905 121.887 119.950 0.054 0.000 2.404 558 F HA 0.560 5.087 4.527 0.000 0.000 0.339 558 F C 0.322 176.155 175.800 0.055 0.000 1.105 558 F CA -0.483 57.546 58.000 0.049 0.000 1.087 558 F CB 1.046 40.078 39.000 0.052 0.000 1.143 558 F HN 0.657 nan 8.300 nan 0.000 0.491 559 E N 5.911 125.932 120.200 -0.299 0.000 2.202 559 E HA 0.584 4.934 4.350 0.000 0.000 0.272 559 E C -1.253 175.269 176.600 -0.129 0.000 0.951 559 E CA -0.828 55.492 56.400 -0.134 0.000 0.813 559 E CB 2.505 32.119 29.700 -0.143 0.000 1.151 559 E HN 0.546 nan 8.360 nan 0.000 0.398 560 L N 2.614 123.852 121.223 0.025 0.000 2.422 560 L HA 0.440 4.780 4.340 0.000 0.000 0.264 560 L C -2.379 174.525 176.870 0.057 0.000 0.984 560 L CA -2.259 52.610 54.840 0.049 0.000 0.819 560 L CB 2.034 44.150 42.059 0.095 0.000 1.330 560 L HN 0.336 nan 8.230 nan 0.000 0.410 561 P HA -0.039 nan 4.420 nan 0.000 0.264 561 P C -1.589 175.777 177.300 0.109 0.000 1.183 561 P CA 0.290 63.428 63.100 0.064 0.000 0.763 561 P CB 0.099 31.819 31.700 0.032 0.000 0.807 562 Y N 2.604 122.905 120.300 0.002 0.000 2.388 562 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 562 Y C -0.257 175.659 175.900 0.027 0.000 0.963 562 Y CA -0.666 57.438 58.100 0.007 0.000 1.240 562 Y CB 0.522 38.986 38.460 0.007 0.000 1.118 562 Y HN 0.511 nan 8.280 nan 0.000 0.484 563 A N 4.232 126.991 122.820 -0.102 0.000 2.284 563 A HA 0.892 5.212 4.320 0.000 0.000 0.317 563 A C -1.476 176.061 177.584 -0.078 0.000 1.120 563 A CA -0.748 51.288 52.037 -0.002 0.000 0.900 563 A CB 1.385 20.392 19.000 0.011 0.000 1.319 563 A HN 0.517 nan 8.150 nan 0.000 0.494 564 V N 0.120 120.080 119.914 0.076 0.000 2.567 564 V HA 0.581 4.701 4.120 0.000 0.000 0.298 564 V C 0.201 176.348 176.094 0.087 0.000 1.047 564 V CA -0.259 62.080 62.300 0.064 0.000 0.880 564 V CB 1.201 33.109 31.823 0.142 0.000 1.009 564 V HN 1.317 nan 8.190 nan 0.000 0.429 565 A N 4.050 126.909 122.820 0.064 0.000 2.302 565 A HA 0.927 5.247 4.320 0.000 0.000 0.285 565 A C 0.427 178.088 177.584 0.129 0.000 1.105 565 A CA 0.075 52.194 52.037 0.137 0.000 0.816 565 A CB 1.051 20.201 19.000 0.249 0.000 1.067 565 A HN 1.127 nan 8.150 nan 0.000 0.489 566 S N 0.500 116.255 115.700 0.091 0.000 2.806 566 S HA 0.610 5.080 4.470 0.000 0.000 0.315 566 S C 0.450 175.045 174.600 -0.010 0.000 1.127 566 S CA -0.260 57.953 58.200 0.021 0.000 0.918 566 S CB 1.087 64.240 63.200 -0.079 0.000 1.240 566 S HN 0.841 nan 8.310 nan 0.000 0.552 567 N N -1.230 117.458 118.700 -0.019 0.000 2.946 567 N HA -0.178 4.562 4.740 0.000 0.000 0.223 567 N C -0.617 174.885 175.510 -0.013 0.000 0.850 567 N CA 1.305 54.328 53.050 -0.045 0.000 1.057 567 N CB -1.645 36.782 38.487 -0.100 0.000 1.020 567 N HN 0.656 nan 8.380 nan 0.000 0.616 568 F N 2.174 122.151 119.950 0.046 0.000 2.612 568 F HA -0.017 4.510 4.527 0.000 0.000 0.389 568 F C 1.287 177.133 175.800 0.076 0.000 1.055 568 F CA 0.920 58.958 58.000 0.064 0.000 1.232 568 F CB 0.354 39.319 39.000 -0.058 0.000 1.044 568 F HN -0.081 nan 8.300 nan 0.000 0.560 569 Q N 4.963 124.987 119.800 0.374 0.000 2.347 569 Q HA 0.350 4.690 4.340 0.000 0.000 0.265 569 Q C -1.096 175.076 176.000 0.287 0.000 1.024 569 Q CA -0.670 55.281 55.803 0.246 0.000 0.731 569 Q CB 2.042 30.875 28.738 0.158 0.000 1.245 569 Q HN 0.368 nan 8.270 nan 0.000 0.472 570 I N 3.186 123.863 120.570 0.179 0.000 2.297 570 I HA 0.151 4.321 4.170 0.000 0.000 0.291 570 I C 0.162 176.334 176.117 0.092 0.000 1.033 570 I CA -0.395 60.989 61.300 0.140 0.000 1.253 570 I CB 0.461 38.492 38.000 0.051 0.000 1.396 570 I HN 0.649 nan 8.210 nan 0.000 0.476 571 N N 5.448 124.206 118.700 0.096 0.000 2.740 571 N HA -0.203 4.537 4.740 0.000 0.000 0.248 571 N C 1.189 176.726 175.510 0.045 0.000 1.062 571 N CA 1.193 54.277 53.050 0.057 0.000 0.704 571 N CB -1.067 37.442 38.487 0.036 0.000 0.968 571 N HN 1.099 nan 8.380 nan 0.000 0.547 572 G N -1.245 107.587 108.800 0.054 0.000 2.212 572 G HA2 -0.371 3.589 3.960 0.000 0.000 0.266 572 G HA3 -0.371 3.589 3.960 0.000 0.000 0.266 572 G C 0.029 174.952 174.900 0.038 0.000 0.978 572 G CA 0.603 45.726 45.100 0.039 0.000 0.632 572 G HN 0.465 nan 8.290 nan 0.000 0.537 573 R N 1.343 121.869 120.500 0.043 0.000 2.229 573 R HA 0.433 4.773 4.340 0.000 0.000 0.328 573 R C -0.720 175.608 176.300 0.047 0.000 1.009 573 R CA -0.666 55.455 56.100 0.034 0.000 0.864 573 R CB 0.878 31.192 30.300 0.023 0.000 1.085 573 R HN 0.217 nan 8.270 nan 0.000 0.453 574 D N 0.912 121.336 120.400 0.040 0.000 2.357 574 D HA 0.302 4.942 4.640 0.000 0.000 0.242 574 D C -0.249 176.073 176.300 0.038 0.000 1.153 574 D CA -0.036 53.994 54.000 0.050 0.000 0.918 574 D CB 1.085 41.904 40.800 0.031 0.000 1.181 574 D HN 0.100 nan 8.370 nan 0.000 0.435 575 V N 1.145 121.089 119.914 0.050 0.000 2.966 575 V HA 0.235 4.355 4.120 0.000 0.000 0.288 575 V C -1.570 174.540 176.094 0.027 0.000 1.380 575 V CA -0.760 61.552 62.300 0.019 0.000 0.966 575 V CB 1.527 33.345 31.823 -0.007 0.000 1.115 575 V HN 0.420 nan 8.190 nan 0.000 0.436 576 L N 5.898 127.116 121.223 -0.008 0.000 2.305 576 L HA 0.591 4.931 4.340 0.000 0.000 0.281 576 L C -0.464 176.380 176.870 -0.043 0.000 1.085 576 L CA -0.633 54.199 54.840 -0.014 0.000 0.813 576 L CB 1.601 43.641 42.059 -0.032 0.000 1.157 576 L HN 0.459 nan 8.230 nan 0.000 0.436 577 V N 4.738 124.620 119.914 -0.053 0.000 2.334 577 V HA 0.313 4.433 4.120 0.000 0.000 0.281 577 V C -2.059 173.955 176.094 -0.133 0.000 1.016 577 V CA -1.615 60.598 62.300 -0.145 0.000 0.832 577 V CB 1.297 32.937 31.823 -0.305 0.000 0.999 577 V HN 0.603 nan 8.190 nan 0.000 0.439 578 P HA 0.458 nan 4.420 nan 0.000 0.286 578 P C -1.120 175.965 177.300 -0.357 0.000 1.269 578 P CA -0.202 62.716 63.100 -0.303 0.000 0.787 578 P CB 1.484 33.031 31.700 -0.256 0.000 0.920 579 L N 2.970 123.944 121.223 -0.414 0.000 2.401 579 L HA 0.550 4.890 4.340 0.000 0.000 0.266 579 L C -0.397 176.283 176.870 -0.317 0.000 0.991 579 L CA -1.177 53.486 54.840 -0.295 0.000 0.818 579 L CB 2.683 44.639 42.059 -0.171 0.000 1.321 579 L HN 0.042 nan 8.230 nan 0.000 0.413 580 V N 3.488 123.270 119.914 -0.220 0.000 2.357 580 V HA 0.604 4.724 4.120 0.000 0.000 0.281 580 V C -0.492 175.531 176.094 -0.117 0.000 1.015 580 V CA -0.400 61.815 62.300 -0.143 0.000 0.827 580 V CB 1.967 33.734 31.823 -0.093 0.000 1.018 580 V HN 0.501 nan 8.190 nan 0.000 0.432 581 V N 4.239 124.103 119.914 -0.084 0.000 3.206 581 V HA 0.613 4.733 4.120 0.000 0.000 0.305 581 V C 0.155 176.227 176.094 -0.036 0.000 1.257 581 V CA -0.281 61.972 62.300 -0.078 0.000 1.057 581 V CB 2.770 34.543 31.823 -0.083 0.000 1.075 581 V HN 0.825 nan 8.190 nan 0.000 0.443 582 E N 1.336 121.519 120.200 -0.028 0.000 2.490 582 E HA 0.135 4.485 4.350 0.000 0.000 0.209 582 E C 0.359 176.958 176.600 -0.002 0.000 0.971 582 E CA 0.010 56.409 56.400 -0.001 0.000 0.988 582 E CB 0.403 30.117 29.700 0.022 0.000 1.029 582 E HN 0.729 nan 8.360 nan 0.000 0.496 583 E N 3.141 123.334 120.200 -0.012 0.000 2.229 583 E HA 0.224 4.574 4.350 0.000 0.000 0.283 583 E C -2.018 174.581 176.600 -0.002 0.000 1.030 583 E CA -2.177 54.219 56.400 -0.006 0.000 0.836 583 E CB 0.952 30.646 29.700 -0.010 0.000 1.068 583 E HN 0.008 nan 8.360 nan 0.000 0.401 584 P HA 0.119 nan 4.420 nan 0.000 0.276 584 P C -0.342 176.963 177.300 0.008 0.000 1.252 584 P CA -0.235 62.868 63.100 0.006 0.000 0.802 584 P CB 1.288 32.991 31.700 0.005 0.000 1.035 585 S N -1.386 114.322 115.700 0.013 0.000 1.860 585 S HA -0.189 4.281 4.470 0.000 0.000 0.241 585 S C 1.443 176.060 174.600 0.028 0.000 1.007 585 S CA 0.984 59.194 58.200 0.017 0.000 1.412 585 S CB -2.099 61.109 63.200 0.013 0.000 1.757 585 S HN 0.558 nan 8.310 nan 0.000 0.547 586 I N 1.517 122.101 120.570 0.022 0.000 2.091 586 I HA -0.251 3.919 4.170 0.000 0.000 0.239 586 I C 2.250 178.395 176.117 0.047 0.000 1.061 586 I CA 2.242 63.558 61.300 0.027 0.000 1.317 586 I CB -0.541 37.464 38.000 0.007 0.000 1.031 586 I HN 0.325 nan 8.210 nan 0.000 0.401 587 V N 0.930 120.871 119.914 0.044 0.000 2.358 587 V HA -0.258 3.862 4.120 0.000 0.000 0.246 587 V C 2.708 178.852 176.094 0.083 0.000 1.047 587 V CA 1.821 64.161 62.300 0.068 0.000 1.035 587 V CB -1.072 30.788 31.823 0.061 0.000 0.658 587 V HN 0.509 nan 8.190 nan 0.000 0.452 588 A N 0.231 123.090 122.820 0.065 0.000 1.892 588 A HA -0.197 4.123 4.320 0.000 0.000 0.218 588 A C 2.427 180.066 177.584 0.091 0.000 1.188 588 A CA 2.486 54.560 52.037 0.061 0.000 0.631 588 A CB -0.853 18.165 19.000 0.029 0.000 0.822 588 A HN 0.577 nan 8.150 nan 0.000 0.447 589 A N -0.336 122.539 122.820 0.092 0.000 1.855 589 A HA 0.211 4.531 4.320 0.000 0.000 0.215 589 A C 2.565 180.223 177.584 0.123 0.000 1.191 589 A CA 2.147 54.258 52.037 0.123 0.000 0.613 589 A CB -1.230 17.820 19.000 0.085 0.000 0.829 589 A HN 1.171 nan 8.150 nan 0.000 0.442 590 A N -0.327 122.564 122.820 0.119 0.000 1.917 590 A HA -0.156 4.164 4.320 0.000 0.000 0.219 590 A C 2.445 180.049 177.584 0.034 0.000 1.182 590 A CA 2.441 54.575 52.037 0.161 0.000 0.633 590 A CB -0.934 18.216 19.000 0.252 0.000 0.819 590 A HN 0.484 nan 8.150 nan 0.000 0.448 591 S N -1.944 113.788 115.700 0.053 0.000 2.387 591 S HA -0.085 4.385 4.470 0.000 0.000 0.226 591 S C 1.856 176.456 174.600 0.000 0.000 1.026 591 S CA 1.108 59.289 58.200 -0.032 0.000 0.972 591 S CB -0.511 62.724 63.200 0.057 0.000 0.814 591 S HN 0.665 nan 8.310 nan 0.000 0.477 592 Y N 2.051 122.314 120.300 -0.063 0.000 2.145 592 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 592 Y C 2.109 177.967 175.900 -0.069 0.000 1.145 592 Y CA 1.210 59.278 58.100 -0.054 0.000 1.148 592 Y CB -0.598 37.844 38.460 -0.030 0.000 0.981 592 Y HN 0.108 nan 8.280 nan 0.000 0.507 593 M N 0.198 119.703 119.600 -0.159 0.000 2.117 593 M HA -0.085 4.395 4.480 0.000 0.000 0.262 593 M C 2.437 178.631 176.300 -0.176 0.000 1.065 593 M CA 1.768 56.934 55.300 -0.224 0.000 1.114 593 M CB -1.345 31.230 32.600 -0.042 0.000 1.361 593 M HN 0.337 nan 8.290 nan 0.000 0.408 594 A N -0.708 121.987 122.820 -0.208 0.000 1.933 594 A HA -0.222 4.098 4.320 0.000 0.000 0.218 594 A C 2.252 179.724 177.584 -0.187 0.000 1.175 594 A CA 1.966 53.856 52.037 -0.244 0.000 0.628 594 A CB -0.721 17.664 19.000 -1.025 0.000 0.814 594 A HN 0.524 nan 8.150 nan 0.000 0.444 595 K N -0.134 120.163 120.400 -0.173 0.000 2.057 595 K HA -0.097 4.223 4.320 0.000 0.000 0.207 595 K C 1.825 178.343 176.600 -0.137 0.000 1.049 595 K CA 1.467 57.692 56.287 -0.103 0.000 0.931 595 K CB -0.307 32.190 32.500 -0.005 0.000 0.714 595 K HN 0.501 nan 8.250 nan 0.000 0.440 596 L N 0.338 121.426 121.223 -0.225 0.000 2.056 596 L HA -0.112 4.228 4.340 0.000 0.000 0.207 596 L C 2.678 179.418 176.870 -0.217 0.000 1.078 596 L CA 1.106 55.804 54.840 -0.236 0.000 0.749 596 L CB -0.650 41.210 42.059 -0.332 0.000 0.901 596 L HN 0.281 nan 8.230 nan 0.000 0.433 597 A N 0.154 122.815 122.820 -0.265 0.000 1.940 597 A HA -0.227 4.093 4.320 0.000 0.000 0.219 597 A C 2.374 179.813 177.584 -0.243 0.000 1.176 597 A CA 1.442 53.265 52.037 -0.356 0.000 0.631 597 A CB -0.518 18.038 19.000 -0.741 0.000 0.814 597 A HN 0.309 nan 8.150 nan 0.000 0.446 598 R N -0.655 119.749 120.500 -0.159 0.000 2.113 598 R HA -0.225 4.115 4.340 0.000 0.000 0.244 598 R C 2.446 178.694 176.300 -0.086 0.000 1.142 598 R CA 1.474 57.520 56.100 -0.090 0.000 0.953 598 R CB -0.596 29.670 30.300 -0.057 0.000 0.860 598 R HN 0.535 nan 8.270 nan 0.000 0.438 599 A N 1.084 123.846 122.820 -0.097 0.000 2.042 599 A HA -0.178 4.142 4.320 0.000 0.000 0.222 599 A C 1.464 178.994 177.584 -0.090 0.000 1.167 599 A CA 1.656 53.642 52.037 -0.085 0.000 0.649 599 A CB -0.283 18.660 19.000 -0.095 0.000 0.809 599 A HN 0.360 nan 8.150 nan 0.000 0.457 600 N N -1.838 116.793 118.700 -0.115 0.000 2.204 600 N HA 0.247 4.987 4.740 0.000 0.000 0.219 600 N C 0.864 176.323 175.510 -0.086 0.000 1.151 600 N CA 0.868 53.856 53.050 -0.105 0.000 0.867 600 N CB 1.043 39.451 38.487 -0.133 0.000 1.043 600 N HN 0.617 nan 8.380 nan 0.000 0.516 601 G N 0.089 108.841 108.800 -0.079 0.000 2.192 601 G HA2 -0.090 3.870 3.960 0.000 0.000 0.193 601 G HA3 -0.090 3.870 3.960 0.000 0.000 0.193 601 G C 0.578 175.445 174.900 -0.055 0.000 0.999 601 G CA 0.080 45.148 45.100 -0.053 0.000 0.659 601 G HN 0.663 nan 8.290 nan 0.000 0.503 602 G N -0.572 108.159 108.800 -0.116 0.000 2.525 602 G HA2 0.088 4.048 3.960 0.000 0.000 0.248 602 G HA3 0.088 4.048 3.960 0.000 0.000 0.248 602 G C -0.140 174.602 174.900 -0.262 0.000 1.238 602 G CA 0.086 45.110 45.100 -0.128 0.000 0.926 602 G HN 1.219 nan 8.290 nan 0.000 0.574 603 F N 1.377 121.351 119.950 0.039 0.000 2.420 603 F HA 0.615 5.142 4.527 0.000 0.000 0.342 603 F C 0.902 176.716 175.800 0.023 0.000 1.113 603 F CA -0.189 57.837 58.000 0.044 0.000 1.059 603 F CB 2.342 41.398 39.000 0.093 0.000 1.128 603 F HN 0.378 nan 8.300 nan 0.000 0.475 604 T N 1.937 116.578 114.554 0.146 0.000 2.758 604 T HA 0.546 4.896 4.350 0.000 0.000 0.285 604 T C -0.018 174.729 174.700 0.079 0.000 0.981 604 T CA -0.702 61.448 62.100 0.083 0.000 0.965 604 T CB 0.960 69.846 68.868 0.030 0.000 0.927 604 T HN 0.705 nan 8.240 nan 0.000 0.448 605 T N -0.239 114.351 114.554 0.060 0.000 2.910 605 T HA 0.914 5.264 4.350 0.000 0.000 0.287 605 T C -0.303 174.402 174.700 0.009 0.000 1.050 605 T CA -0.868 61.251 62.100 0.032 0.000 1.011 605 T CB 1.909 70.790 68.868 0.023 0.000 1.195 605 T HN 0.700 nan 8.240 nan 0.000 0.540 606 S N -0.572 115.124 115.700 -0.006 0.000 2.636 606 S HA 0.829 5.299 4.470 0.000 0.000 0.266 606 S C -1.214 173.371 174.600 -0.025 0.000 1.147 606 S CA -0.317 57.875 58.200 -0.013 0.000 0.815 606 S CB 1.103 64.297 63.200 -0.011 0.000 1.119 606 S HN 1.971 nan 8.310 nan 0.000 0.470 607 S N 0.091 115.775 115.700 -0.027 0.000 2.611 607 S HA 0.820 5.290 4.470 0.000 0.000 0.268 607 S C -0.586 173.995 174.600 -0.033 0.000 1.156 607 S CA -0.318 57.860 58.200 -0.037 0.000 0.817 607 S CB 0.784 63.958 63.200 -0.043 0.000 1.122 607 S HN 1.953 nan 8.310 nan 0.000 0.466 608 S N 0.587 116.263 115.700 -0.040 0.000 2.722 608 S HA 0.859 5.329 4.470 0.000 0.000 0.292 608 S C 0.375 174.952 174.600 -0.038 0.000 1.135 608 S CA -0.518 57.660 58.200 -0.036 0.000 1.003 608 S CB 0.829 64.005 63.200 -0.040 0.000 1.067 608 S HN 1.760 nan 8.310 nan 0.000 0.546 609 A N 2.223 125.023 122.820 -0.034 0.000 2.511 609 A HA 0.415 4.735 4.320 0.000 0.000 0.242 609 A C -2.092 175.465 177.584 -0.045 0.000 1.069 609 A CA -1.329 50.687 52.037 -0.034 0.000 0.763 609 A CB -0.753 18.231 19.000 -0.027 0.000 1.001 609 A HN 0.708 nan 8.150 nan 0.000 0.498 610 P HA 0.157 nan 4.420 nan 0.000 0.263 610 P C -1.091 176.174 177.300 -0.058 0.000 1.345 610 P CA 0.667 63.736 63.100 -0.052 0.000 1.119 610 P CB -0.229 31.446 31.700 -0.042 0.000 1.363 611 L N 4.553 125.727 121.223 -0.081 0.000 2.325 611 L HA 0.500 4.840 4.340 0.000 0.000 0.281 611 L C 0.594 177.367 176.870 -0.161 0.000 1.004 611 L CA -0.651 54.129 54.840 -0.100 0.000 0.823 611 L CB 1.596 43.596 42.059 -0.099 0.000 1.236 611 L HN 0.150 nan 8.230 nan 0.000 0.415 612 M N 2.580 122.108 119.600 -0.120 0.000 2.705 612 M HA 0.489 4.969 4.480 0.000 0.000 0.311 612 M C -0.393 175.877 176.300 -0.050 0.000 1.214 612 M CA -0.466 54.769 55.300 -0.110 0.000 0.920 612 M CB 1.804 34.387 32.600 -0.028 0.000 1.687 612 M HN 0.622 nan 8.290 nan 0.000 0.481 613 H N -0.864 118.198 119.070 -0.014 0.000 2.806 613 H HA 0.853 5.409 4.556 0.000 0.000 0.367 613 H C -1.353 173.916 175.328 -0.098 0.000 1.136 613 H CA -1.306 54.723 56.048 -0.032 0.000 1.178 613 H CB 1.393 31.166 29.762 0.018 0.000 1.718 613 H HN 0.749 nan 8.280 nan 0.000 0.540 614 A N 2.787 125.625 122.820 0.031 0.000 2.312 614 A HA 0.325 4.645 4.320 0.000 0.000 0.326 614 A C -0.418 177.066 177.584 -0.167 0.000 1.172 614 A CA -0.867 51.134 52.037 -0.061 0.000 0.821 614 A CB 1.200 20.190 19.000 -0.015 0.000 1.166 614 A HN 0.779 nan 8.150 nan 0.000 0.493 615 Q N 0.890 120.579 119.800 -0.185 0.000 2.307 615 Q HA 0.512 4.852 4.340 0.000 0.000 0.262 615 Q C -1.291 174.690 176.000 -0.032 0.000 0.961 615 Q CA -0.689 55.016 55.803 -0.164 0.000 0.882 615 Q CB 2.326 30.956 28.738 -0.180 0.000 1.264 615 Q HN 0.432 nan 8.270 nan 0.000 0.446 616 V N 2.980 122.911 119.914 0.028 0.000 2.266 616 V HA 0.143 4.263 4.120 0.000 0.000 0.271 616 V C -0.062 176.069 176.094 0.061 0.000 1.032 616 V CA -0.626 61.695 62.300 0.035 0.000 0.806 616 V CB 0.996 32.839 31.823 0.033 0.000 1.052 616 V HN 0.714 nan 8.190 nan 0.000 0.449 617 Q N 4.456 124.288 119.800 0.054 0.000 2.313 617 Q HA 0.472 4.812 4.340 0.000 0.000 0.266 617 Q C -1.044 174.987 176.000 0.052 0.000 0.989 617 Q CA 0.026 55.869 55.803 0.068 0.000 0.890 617 Q CB 0.908 29.674 28.738 0.046 0.000 1.200 617 Q HN 0.724 nan 8.270 nan 0.000 0.396 618 I N 5.391 125.998 120.570 0.063 0.000 2.439 618 I HA 0.273 4.443 4.170 0.000 0.000 0.283 618 I C -0.110 176.035 176.117 0.047 0.000 1.023 618 I CA -0.939 60.388 61.300 0.046 0.000 1.100 618 I CB 1.521 39.546 38.000 0.042 0.000 1.238 618 I HN 0.433 nan 8.210 nan 0.000 0.445 619 V N 2.018 121.953 119.914 0.034 0.000 3.093 619 V HA 0.940 5.060 4.120 0.000 0.000 0.320 619 V C 0.939 177.047 176.094 0.024 0.000 1.093 619 V CA 0.192 62.510 62.300 0.031 0.000 1.016 619 V CB 1.288 33.125 31.823 0.022 0.000 1.096 619 V HN 1.037 nan 8.190 nan 0.000 0.452 620 G N 1.124 109.938 108.800 0.022 0.000 2.159 620 G HA2 -0.200 3.760 3.960 0.000 0.000 0.256 620 G HA3 -0.200 3.760 3.960 0.000 0.000 0.256 620 G C -0.124 174.786 174.900 0.017 0.000 0.977 620 G CA 0.287 45.398 45.100 0.017 0.000 0.652 620 G HN 1.026 nan 8.290 nan 0.000 0.531 621 I N 0.762 121.345 120.570 0.022 0.000 2.325 621 I HA 0.217 4.387 4.170 0.000 0.000 0.291 621 I C 1.398 177.526 176.117 0.019 0.000 1.019 621 I CA -0.713 60.599 61.300 0.019 0.000 1.302 621 I CB 1.405 39.418 38.000 0.022 0.000 1.401 621 I HN -0.083 nan 8.210 nan 0.000 0.485 622 Q N 4.003 123.812 119.800 0.014 0.000 2.435 622 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 622 Q C -0.092 175.915 176.000 0.012 0.000 0.956 622 Q CA 0.866 56.677 55.803 0.013 0.000 0.917 622 Q CB 0.067 28.811 28.738 0.010 0.000 0.997 622 Q HN 0.728 nan 8.270 nan 0.000 0.497 623 D N -1.880 118.527 120.400 0.011 0.000 2.513 623 D HA 0.184 4.824 4.640 0.000 0.000 0.295 623 D C -2.414 173.891 176.300 0.008 0.000 1.202 623 D CA -1.607 52.398 54.000 0.008 0.000 0.849 623 D CB 1.175 41.978 40.800 0.005 0.000 1.116 623 D HN -0.132 nan 8.370 nan 0.000 0.502 624 P HA -0.119 nan 4.420 nan 0.000 0.214 624 P C 1.937 179.237 177.300 -0.001 0.000 1.163 624 P CA 0.735 63.843 63.100 0.013 0.000 0.883 624 P CB 0.418 32.132 31.700 0.023 0.000 0.788 625 L N -0.915 120.305 121.223 -0.005 0.000 2.043 625 L HA -0.235 4.105 4.340 0.000 0.000 0.212 625 L C 2.431 179.294 176.870 -0.013 0.000 1.075 625 L CA 1.914 56.746 54.840 -0.014 0.000 0.752 625 L CB -1.146 40.906 42.059 -0.012 0.000 0.891 625 L HN 0.063 nan 8.230 nan 0.000 0.432 626 N N 0.274 118.969 118.700 -0.007 0.000 2.135 626 N HA -0.120 4.620 4.740 0.000 0.000 0.186 626 N C 1.810 177.315 175.510 -0.008 0.000 1.027 626 N CA 1.427 54.473 53.050 -0.007 0.000 0.849 626 N CB -0.105 38.380 38.487 -0.004 0.000 1.002 626 N HN 0.232 nan 8.380 nan 0.000 0.425 627 A N 0.848 123.665 122.820 -0.005 0.000 2.024 627 A HA -0.161 4.159 4.320 0.000 0.000 0.220 627 A C 2.225 179.803 177.584 -0.010 0.000 1.164 627 A CA 1.433 53.468 52.037 -0.004 0.000 0.643 627 A CB -0.755 18.247 19.000 0.002 0.000 0.806 627 A HN 0.459 nan 8.150 nan 0.000 0.451 628 R N -0.232 120.258 120.500 -0.016 0.000 2.096 628 R HA -0.066 4.274 4.340 0.000 0.000 0.235 628 R C 1.775 178.057 176.300 -0.030 0.000 1.127 628 R CA 1.536 57.619 56.100 -0.028 0.000 0.968 628 R CB -0.346 29.931 30.300 -0.039 0.000 0.861 628 R HN 0.528 nan 8.270 nan 0.000 0.440 629 L N 0.120 121.329 121.223 -0.023 0.000 2.156 629 L HA -0.068 4.272 4.340 0.000 0.000 0.208 629 L C 2.345 179.204 176.870 -0.017 0.000 1.095 629 L CA 0.948 55.775 54.840 -0.021 0.000 0.770 629 L CB -0.253 41.796 42.059 -0.017 0.000 0.914 629 L HN 0.228 nan 8.230 nan 0.000 0.439 630 S N 0.212 115.904 115.700 -0.013 0.000 2.399 630 S HA -0.090 4.380 4.470 0.000 0.000 0.231 630 S C 1.940 176.533 174.600 -0.010 0.000 1.022 630 S CA 1.069 59.263 58.200 -0.010 0.000 0.983 630 S CB -0.119 63.077 63.200 -0.006 0.000 0.803 630 S HN 0.324 nan 8.310 nan 0.000 0.480 631 L N 0.573 121.788 121.223 -0.013 0.000 2.240 631 L HA 0.066 4.406 4.340 0.000 0.000 0.211 631 L C 1.998 178.857 176.870 -0.018 0.000 1.106 631 L CA 0.648 55.480 54.840 -0.014 0.000 0.793 631 L CB -0.387 41.663 42.059 -0.016 0.000 0.927 631 L HN 0.282 nan 8.230 nan 0.000 0.446 632 L N -0.056 121.153 121.223 -0.024 0.000 2.131 632 L HA -0.119 4.221 4.340 0.000 0.000 0.206 632 L C 2.873 179.732 176.870 -0.018 0.000 1.087 632 L CA 0.974 55.799 54.840 -0.026 0.000 0.767 632 L CB -0.435 41.605 42.059 -0.032 0.000 0.917 632 L HN 0.335 nan 8.230 nan 0.000 0.441 633 R N 0.780 121.272 120.500 -0.015 0.000 2.115 633 R HA -0.107 4.233 4.340 0.000 0.000 0.230 633 R C 1.285 177.580 176.300 -0.008 0.000 1.111 633 R CA 0.998 57.091 56.100 -0.011 0.000 0.976 633 R CB -0.350 29.944 30.300 -0.009 0.000 0.870 633 R HN 0.253 nan 8.270 nan 0.000 0.445 634 R N 1.017 121.512 120.500 -0.008 0.000 2.893 634 R HA 0.162 4.502 4.340 0.000 0.000 0.317 634 R C 0.990 177.287 176.300 -0.005 0.000 1.239 634 R CA -0.181 55.915 56.100 -0.006 0.000 1.128 634 R CB 0.444 30.742 30.300 -0.004 0.000 1.377 634 R HN 0.237 nan 8.270 nan 0.000 0.583 635 K N 1.283 121.678 120.400 -0.007 0.000 2.002 635 K HA -0.159 4.161 4.320 0.000 0.000 0.209 635 K C 0.970 177.569 176.600 -0.003 0.000 1.048 635 K CA 1.698 57.981 56.287 -0.006 0.000 0.930 635 K CB 0.174 32.668 32.500 -0.009 0.000 0.714 635 K HN 0.125 nan 8.250 nan 0.000 0.438 636 D N 0.520 120.918 120.400 -0.003 0.000 2.182 636 D HA -0.203 4.437 4.640 0.000 0.000 0.201 636 D C 1.761 178.061 176.300 -0.001 0.000 0.986 636 D CA 1.127 55.126 54.000 -0.001 0.000 0.847 636 D CB 0.013 40.812 40.800 -0.002 0.000 0.942 636 D HN 0.481 nan 8.370 nan 0.000 0.467 637 E N 0.354 120.553 120.200 -0.001 0.000 2.107 637 E HA -0.107 4.243 4.350 0.000 0.000 0.191 637 E C 2.260 178.861 176.600 0.001 0.000 0.982 637 E CA 0.405 56.804 56.400 -0.000 0.000 0.809 637 E CB 0.111 29.811 29.700 -0.001 0.000 0.756 637 E HN 0.268 nan 8.360 nan 0.000 0.459 638 I N 0.608 121.179 120.570 0.001 0.000 2.500 638 I HA -0.180 3.990 4.170 0.000 0.000 0.252 638 I C 2.219 178.338 176.117 0.005 0.000 1.142 638 I CA 0.398 61.700 61.300 0.003 0.000 1.451 638 I CB -0.095 37.907 38.000 0.004 0.000 1.093 638 I HN 0.135 nan 8.210 nan 0.000 0.430 639 I N 1.010 121.582 120.570 0.004 0.000 2.113 639 I HA -0.290 3.880 4.170 0.000 0.000 0.238 639 I C 2.429 178.549 176.117 0.004 0.000 1.070 639 I CA 1.684 62.987 61.300 0.005 0.000 1.332 639 I CB -0.524 37.478 38.000 0.004 0.000 1.044 639 I HN 0.217 nan 8.210 nan 0.000 0.402 640 E N 0.526 120.727 120.200 0.002 0.000 2.171 640 E HA -0.277 4.073 4.350 0.000 0.000 0.197 640 E C 2.083 178.684 176.600 0.002 0.000 0.997 640 E CA 1.204 57.605 56.400 0.001 0.000 0.810 640 E CB -0.204 29.496 29.700 0.001 0.000 0.738 640 E HN 0.331 nan 8.360 nan 0.000 0.467 641 L N 0.536 121.761 121.223 0.002 0.000 2.093 641 L HA -0.064 4.276 4.340 0.000 0.000 0.208 641 L C 2.151 179.022 176.870 0.003 0.000 1.085 641 L CA 1.752 56.593 54.840 0.002 0.000 0.755 641 L CB -0.376 41.684 42.059 0.002 0.000 0.904 641 L HN 0.012 nan 8.230 nan 0.000 0.435 642 A N -0.454 122.368 122.820 0.004 0.000 1.898 642 A HA -0.157 4.163 4.320 0.000 0.000 0.216 642 A C 2.056 179.641 177.584 0.003 0.000 1.181 642 A CA 1.602 53.642 52.037 0.004 0.000 0.620 642 A CB -0.673 18.331 19.000 0.007 0.000 0.819 642 A HN 0.573 nan 8.150 nan 0.000 0.442 643 N N -0.194 118.508 118.700 0.002 0.000 2.106 643 N HA -0.159 4.581 4.740 0.000 0.000 0.188 643 N C 1.770 177.280 175.510 0.000 0.000 1.029 643 N CA 1.363 54.414 53.050 0.001 0.000 0.848 643 N CB -0.538 37.950 38.487 0.001 0.000 1.007 643 N HN 0.576 nan 8.380 nan 0.000 0.423 644 R N 1.256 121.757 120.500 0.000 0.000 2.226 644 R HA -0.166 4.174 4.340 0.000 0.000 0.246 644 R C 1.860 178.160 176.300 -0.000 0.000 1.161 644 R CA 1.383 57.483 56.100 -0.000 0.000 0.997 644 R CB 0.068 30.368 30.300 0.000 0.000 0.870 644 R HN 0.087 nan 8.270 nan 0.000 0.465 645 K N 0.350 120.749 120.400 -0.000 0.000 2.021 645 K HA -0.086 4.234 4.320 0.000 0.000 0.205 645 K C 0.190 176.790 176.600 -0.001 0.000 1.047 645 K CA 1.462 57.749 56.287 -0.001 0.000 0.943 645 K CB 0.158 32.658 32.500 -0.000 0.000 0.725 645 K HN -0.037 nan 8.250 nan 0.000 0.439 646 D N 0.670 121.069 120.400 -0.001 0.000 2.485 646 D HA 0.094 4.734 4.640 0.000 0.000 0.229 646 D C 0.034 176.333 176.300 -0.002 0.000 1.101 646 D CA 0.016 54.015 54.000 -0.002 0.000 0.906 646 D CB 0.969 41.767 40.800 -0.002 0.000 1.019 646 D HN 0.241 nan 8.370 nan 0.000 0.516 647 Q N 1.580 121.379 119.800 -0.002 0.000 2.119 647 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 647 Q C 1.779 177.778 176.000 -0.003 0.000 0.972 647 Q CA 0.755 56.557 55.803 -0.002 0.000 0.847 647 Q CB 0.293 29.030 28.738 -0.002 0.000 0.903 647 Q HN 0.382 nan 8.270 nan 0.000 0.433 648 L N 0.520 121.741 121.223 -0.003 0.000 2.191 648 L HA -0.135 4.205 4.340 0.000 0.000 0.212 648 L C 1.887 178.755 176.870 -0.004 0.000 1.103 648 L CA 1.156 55.995 54.840 -0.003 0.000 0.769 648 L CB -0.266 41.791 42.059 -0.003 0.000 0.908 648 L HN 0.194 nan 8.230 nan 0.000 0.438 649 L N -0.699 120.521 121.223 -0.004 0.000 2.072 649 L HA -0.128 4.212 4.340 0.000 0.000 0.205 649 L C 2.062 178.929 176.870 -0.005 0.000 1.079 649 L CA 1.701 56.538 54.840 -0.005 0.000 0.752 649 L CB -0.665 41.391 42.059 -0.005 0.000 0.906 649 L HN 0.341 nan 8.230 nan 0.000 0.436 650 N N -1.104 117.594 118.700 -0.004 0.000 2.166 650 N HA -0.189 4.551 4.740 0.000 0.000 0.186 650 N C 1.877 177.384 175.510 -0.004 0.000 1.019 650 N CA 1.424 54.472 53.050 -0.004 0.000 0.856 650 N CB -0.093 38.393 38.487 -0.003 0.000 0.993 650 N HN 0.478 nan 8.380 nan 0.000 0.426 651 S N 0.366 116.064 115.700 -0.004 0.000 2.402 651 S HA -0.027 4.443 4.470 0.000 0.000 0.229 651 S C 1.636 176.233 174.600 -0.004 0.000 1.021 651 S CA 0.654 58.852 58.200 -0.004 0.000 0.974 651 S CB -0.232 62.966 63.200 -0.003 0.000 0.800 651 S HN 0.148 nan 8.310 nan 0.000 0.484 652 L N 1.359 122.579 121.223 -0.005 0.000 2.552 652 L HA 0.224 4.564 4.340 0.000 0.000 0.227 652 L C 1.941 178.807 176.870 -0.007 0.000 1.146 652 L CA 1.460 56.297 54.840 -0.006 0.000 0.858 652 L CB -1.437 40.618 42.059 -0.006 0.000 0.969 652 L HN 0.713 nan 8.230 nan 0.000 0.451 653 G N -1.211 107.585 108.800 -0.006 0.000 2.163 653 G HA2 -0.186 3.774 3.960 0.000 0.000 0.213 653 G HA3 -0.186 3.774 3.960 0.000 0.000 0.213 653 G C 0.667 175.562 174.900 -0.008 0.000 0.991 653 G CA 0.034 45.130 45.100 -0.007 0.000 0.653 653 G HN 0.550 nan 8.290 nan 0.000 0.518 654 G N -0.817 107.979 108.800 -0.008 0.000 2.641 654 G HA2 0.921 4.881 3.960 0.000 0.000 0.239 654 G HA3 0.921 4.881 3.960 0.000 0.000 0.239 654 G C 0.732 175.628 174.900 -0.006 0.000 1.402 654 G CA 0.642 45.737 45.100 -0.008 0.000 1.046 654 G HN 1.996 nan 8.290 nan 0.000 0.565 655 G N -3.027 105.770 108.800 -0.005 0.000 2.497 655 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 655 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 655 G C -0.200 174.700 174.900 -0.001 0.000 1.288 655 G CA -0.283 44.816 45.100 -0.002 0.000 0.899 655 G HN 1.338 nan 8.290 nan 0.000 0.608 656 C N 1.315 120.617 119.300 0.003 0.000 2.648 656 C HA 0.569 5.029 4.460 0.000 0.000 0.419 656 C C 1.996 176.989 174.990 0.006 0.000 1.352 656 C CA 0.045 59.068 59.018 0.008 0.000 1.816 656 C CB -0.022 27.724 27.740 0.010 0.000 2.598 656 C HN 0.723 nan 8.230 nan 0.000 0.598 657 R N 2.436 122.941 120.500 0.009 0.000 2.102 657 R HA 0.305 4.645 4.340 0.000 0.000 0.208 657 R C 0.222 176.528 176.300 0.010 0.000 1.131 657 R CA 0.624 56.728 56.100 0.007 0.000 1.054 657 R CB -0.432 29.870 30.300 0.004 0.000 0.954 657 R HN 0.857 nan 8.270 nan 0.000 0.465 658 D N -1.449 118.962 120.400 0.017 0.000 2.752 658 D HA 0.529 5.169 4.640 0.000 0.000 0.313 658 D C -1.344 174.972 176.300 0.026 0.000 1.225 658 D CA -0.553 53.457 54.000 0.016 0.000 0.976 658 D CB 1.883 42.692 40.800 0.014 0.000 1.443 658 D HN -0.112 nan 8.370 nan 0.000 0.515 659 I N 0.746 121.325 120.570 0.015 0.000 2.656 659 I HA 0.318 4.488 4.170 0.000 0.000 0.292 659 I C -1.243 174.857 176.117 -0.029 0.000 1.144 659 I CA -0.725 60.582 61.300 0.013 0.000 1.038 659 I CB 2.141 40.143 38.000 0.003 0.000 1.244 659 I HN 0.396 nan 8.210 nan 0.000 0.420 660 E N 5.988 126.150 120.200 -0.064 0.000 2.216 660 E HA 0.575 4.925 4.350 0.000 0.000 0.260 660 E C -1.562 174.768 176.600 -0.450 0.000 0.880 660 E CA -0.782 55.485 56.400 -0.222 0.000 0.765 660 E CB 2.187 31.771 29.700 -0.193 0.000 1.174 660 E HN 0.208 nan 8.360 nan 0.000 0.417 661 V N 3.311 122.995 119.914 -0.384 0.000 2.509 661 V HA 0.318 4.438 4.120 0.000 0.000 0.284 661 V C -0.416 175.374 176.094 -0.507 0.000 1.047 661 V CA -0.405 61.682 62.300 -0.356 0.000 0.952 661 V CB 0.581 32.310 31.823 -0.157 0.000 0.988 661 V HN 0.714 nan 8.190 nan 0.000 0.469 662 H N 0.929 119.908 119.070 -0.151 0.000 2.797 662 H HA 0.760 5.316 4.556 0.000 0.000 0.372 662 H C -0.009 175.158 175.328 -0.268 0.000 1.168 662 H CA -0.645 55.251 56.048 -0.254 0.000 1.163 662 H CB 2.096 31.648 29.762 -0.350 0.000 1.778 662 H HN 0.776 nan 8.280 nan 0.000 0.551 663 T N -1.032 113.356 114.554 -0.276 0.000 2.916 663 T HA 0.657 5.007 4.350 0.000 0.000 0.292 663 T C -1.008 173.341 174.700 -0.585 0.000 1.055 663 T CA -0.917 61.024 62.100 -0.265 0.000 1.009 663 T CB 1.293 70.092 68.868 -0.117 0.000 1.118 663 T HN 0.408 nan 8.240 nan 0.000 0.497 664 F N 0.437 120.404 119.950 0.027 0.000 3.090 664 F HA 0.605 5.132 4.527 -0.000 0.000 0.381 664 F C 0.990 176.798 175.800 0.013 0.000 1.231 664 F CA -1.151 56.859 58.000 0.017 0.000 1.177 664 F CB 1.182 40.192 39.000 0.017 0.000 1.598 664 F HN 0.873 nan 8.300 nan 0.000 0.589 665 A N 0.734 123.636 122.820 0.136 0.000 1.930 665 A HA -0.056 4.264 4.320 0.000 0.000 0.215 665 A C 0.772 178.409 177.584 0.088 0.000 1.176 665 A CA 0.918 53.008 52.037 0.089 0.000 0.632 665 A CB -0.218 18.810 19.000 0.046 0.000 0.819 665 A HN 0.597 nan 8.150 nan 0.000 0.445 666 D N 0.590 121.050 120.400 0.100 0.000 2.494 666 D HA 0.393 5.033 4.640 0.000 0.000 0.217 666 D C -0.834 175.509 176.300 0.071 0.000 1.153 666 D CA 0.325 54.368 54.000 0.073 0.000 0.954 666 D CB 0.077 40.914 40.800 0.061 0.000 1.034 666 D HN 0.081 nan 8.370 nan 0.000 0.518 667 T N 3.124 117.709 114.554 0.052 0.000 2.886 667 T HA 0.270 4.620 4.350 0.000 0.000 0.292 667 T C -1.700 173.003 174.700 0.005 0.000 1.012 667 T CA -1.336 60.775 62.100 0.017 0.000 0.982 667 T CB 2.021 70.896 68.868 0.012 0.000 1.018 667 T HN 0.034 nan 8.240 nan 0.000 0.451 668 P HA -0.088 nan 4.420 nan 0.000 0.216 668 P C 1.215 178.511 177.300 -0.007 0.000 1.154 668 P CA 0.945 64.039 63.100 -0.009 0.000 0.865 668 P CB 0.270 31.958 31.700 -0.019 0.000 0.789 669 R N -0.731 119.762 120.500 -0.011 0.000 2.356 669 R HA 0.375 4.715 4.340 0.000 0.000 0.234 669 R C 0.999 177.301 176.300 0.004 0.000 0.929 669 R CA 0.547 56.644 56.100 -0.006 0.000 1.084 669 R CB -0.570 29.722 30.300 -0.013 0.000 1.105 669 R HN 0.245 nan 8.270 nan 0.000 0.515 670 G N 1.892 110.698 108.800 0.011 0.000 2.661 670 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 670 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 670 G C -2.906 172.018 174.900 0.040 0.000 1.298 670 G CA -1.098 44.015 45.100 0.023 0.000 0.855 670 G HN -0.032 nan 8.290 nan 0.000 0.560 671 P HA 0.462 nan 4.420 nan 0.000 0.271 671 P C -0.076 177.275 177.300 0.085 0.000 1.218 671 P CA 0.245 63.392 63.100 0.078 0.000 0.780 671 P CB 0.748 32.484 31.700 0.060 0.000 0.901 672 M N 1.031 120.712 119.600 0.134 0.000 2.470 672 M HA 0.523 5.003 4.480 0.000 0.000 0.285 672 M C -1.583 174.826 176.300 0.181 0.000 1.213 672 M CA -1.289 54.093 55.300 0.136 0.000 0.901 672 M CB 2.084 34.757 32.600 0.122 0.000 1.718 672 M HN -0.014 nan 8.290 nan 0.000 0.469 673 L N 2.613 123.913 121.223 0.128 0.000 2.295 673 L HA 0.787 5.127 4.340 0.000 0.000 0.285 673 L C -1.319 175.636 176.870 0.142 0.000 1.035 673 L CA -0.381 54.524 54.840 0.109 0.000 0.806 673 L CB 1.923 44.016 42.059 0.056 0.000 1.214 673 L HN 0.661 nan 8.230 nan 0.000 0.426 674 V N 4.991 125.008 119.914 0.172 0.000 2.409 674 V HA 0.731 4.851 4.120 0.000 0.000 0.290 674 V C 0.070 176.278 176.094 0.190 0.000 1.017 674 V CA -0.637 61.797 62.300 0.224 0.000 0.841 674 V CB 1.196 33.250 31.823 0.385 0.000 1.003 674 V HN 0.900 nan 8.190 nan 0.000 0.426 675 A N 3.629 126.543 122.820 0.157 0.000 2.306 675 A HA 0.796 5.116 4.320 0.000 0.000 0.314 675 A C -0.715 177.031 177.584 0.269 0.000 1.164 675 A CA -0.336 51.776 52.037 0.123 0.000 0.822 675 A CB 0.351 19.383 19.000 0.054 0.000 1.130 675 A HN 0.872 nan 8.150 nan 0.000 0.496 676 H N 1.264 120.321 119.070 -0.022 0.000 2.511 676 H HA 0.468 5.024 4.556 0.000 0.000 0.328 676 H C -0.732 174.622 175.328 0.044 0.000 1.044 676 H CA -0.552 55.514 56.048 0.029 0.000 1.212 676 H CB 1.133 30.936 29.762 0.067 0.000 1.428 676 H HN 0.502 nan 8.280 nan 0.000 0.483 677 L N 5.032 126.333 121.223 0.130 0.000 2.261 677 L HA 0.332 4.672 4.340 0.000 0.000 0.289 677 L C 0.117 177.059 176.870 0.121 0.000 1.059 677 L CA -0.301 54.596 54.840 0.095 0.000 0.816 677 L CB 0.628 42.718 42.059 0.051 0.000 1.191 677 L HN 0.525 nan 8.230 nan 0.000 0.431 678 I N 4.667 125.303 120.570 0.110 0.000 2.260 678 I HA 0.115 4.285 4.170 0.000 0.000 0.297 678 I C -0.057 176.080 176.117 0.033 0.000 1.143 678 I CA -0.259 61.091 61.300 0.083 0.000 1.271 678 I CB 0.571 38.615 38.000 0.073 0.000 1.461 678 I HN 0.284 nan 8.210 nan 0.000 0.530 679 V N 5.117 125.044 119.914 0.022 0.000 2.509 679 V HA 0.129 4.249 4.120 0.000 0.000 0.284 679 V C 0.402 176.488 176.094 -0.014 0.000 1.047 679 V CA -0.524 61.779 62.300 0.005 0.000 0.952 679 V CB 1.787 33.614 31.823 0.008 0.000 0.988 679 V HN 0.582 nan 8.190 nan 0.000 0.469 680 D N 4.088 124.480 120.400 -0.013 0.000 2.524 680 D HA 0.261 4.901 4.640 0.000 0.000 0.222 680 D C 0.198 176.487 176.300 -0.018 0.000 1.142 680 D CA -0.197 53.791 54.000 -0.020 0.000 0.973 680 D CB 1.099 41.890 40.800 -0.016 0.000 1.025 680 D HN 0.422 nan 8.370 nan 0.000 0.519 681 V N 1.753 121.654 119.914 -0.022 0.000 3.799 681 V HA 0.622 4.742 4.120 0.000 0.000 0.273 681 V C 0.102 176.184 176.094 -0.021 0.000 0.973 681 V CA -0.339 61.950 62.300 -0.019 0.000 0.979 681 V CB 0.511 32.322 31.823 -0.020 0.000 1.242 681 V HN 0.635 nan 8.190 nan 0.000 0.426 682 R N -1.420 119.068 120.500 -0.019 0.000 2.979 682 R HA 0.304 4.644 4.340 0.000 0.000 0.245 682 R C -0.952 175.338 176.300 -0.017 0.000 1.104 682 R CA -0.169 55.919 56.100 -0.020 0.000 1.056 682 R CB 0.350 30.639 30.300 -0.017 0.000 1.265 682 R HN 0.701 nan 8.270 nan 0.000 0.470 683 D N -0.856 119.532 120.400 -0.019 0.000 2.978 683 D HA -0.217 4.423 4.640 0.000 0.000 0.205 683 D C -0.365 175.926 176.300 -0.015 0.000 1.093 683 D CA 2.140 56.130 54.000 -0.017 0.000 1.006 683 D CB -0.917 39.875 40.800 -0.013 0.000 1.116 683 D HN 0.840 nan 8.370 nan 0.000 0.419 684 A N -0.317 122.494 122.820 -0.016 0.000 2.414 684 A HA 0.655 4.975 4.320 0.000 0.000 0.306 684 A C 0.982 178.555 177.584 -0.018 0.000 1.054 684 A CA -0.092 51.937 52.037 -0.014 0.000 0.724 684 A CB 1.695 20.688 19.000 -0.012 0.000 1.267 684 A HN 0.026 nan 8.150 nan 0.000 0.418 685 M N 1.847 121.437 119.600 -0.017 0.000 2.279 685 M HA 0.009 4.489 4.480 0.000 0.000 0.264 685 M C 1.365 177.654 176.300 -0.019 0.000 1.062 685 M CA 2.507 57.795 55.300 -0.020 0.000 1.099 685 M CB -0.273 32.316 32.600 -0.018 0.000 1.394 685 M HN 1.856 nan 8.290 nan 0.000 0.426 686 G N -0.660 108.131 108.800 -0.016 0.000 2.148 686 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 686 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 686 G C 0.879 175.773 174.900 -0.010 0.000 0.981 686 G CA 0.933 46.026 45.100 -0.013 0.000 0.670 686 G HN 0.720 nan 8.290 nan 0.000 0.528 687 A N 0.520 123.333 122.820 -0.012 0.000 1.851 687 A HA -0.074 4.246 4.320 0.000 0.000 0.216 687 A C 2.086 179.662 177.584 -0.012 0.000 1.195 687 A CA 2.208 54.237 52.037 -0.013 0.000 0.622 687 A CB -0.654 18.334 19.000 -0.020 0.000 0.831 687 A HN 0.663 nan 8.150 nan 0.000 0.444 688 N N -1.065 117.627 118.700 -0.013 0.000 2.244 688 N HA -0.099 4.641 4.740 0.000 0.000 0.183 688 N C 1.622 177.127 175.510 -0.009 0.000 1.016 688 N CA 1.473 54.517 53.050 -0.012 0.000 0.866 688 N CB -0.210 38.270 38.487 -0.012 0.000 0.980 688 N HN 0.488 nan 8.380 nan 0.000 0.430 689 T N 0.618 115.167 114.554 -0.008 0.000 2.737 689 T HA -0.070 4.280 4.350 0.000 0.000 0.265 689 T C 2.197 176.895 174.700 -0.003 0.000 1.038 689 T CA 0.784 62.880 62.100 -0.006 0.000 1.144 689 T CB -0.244 68.621 68.868 -0.006 0.000 0.866 689 T HN -0.006 nan 8.240 nan 0.000 0.434 690 V N 2.471 122.384 119.914 -0.002 0.000 2.307 690 V HA -0.143 3.977 4.120 0.000 0.000 0.245 690 V C 2.404 178.497 176.094 -0.002 0.000 1.045 690 V CA 1.442 63.743 62.300 0.002 0.000 1.024 690 V CB -0.643 31.185 31.823 0.008 0.000 0.651 690 V HN 0.410 nan 8.190 nan 0.000 0.449 691 N N 0.024 118.720 118.700 -0.006 0.000 2.223 691 N HA -0.135 4.605 4.740 0.000 0.000 0.185 691 N C 1.870 177.376 175.510 -0.007 0.000 1.016 691 N CA 1.808 54.852 53.050 -0.009 0.000 0.863 691 N CB -0.487 37.992 38.487 -0.013 0.000 0.983 691 N HN 0.442 nan 8.380 nan 0.000 0.429 692 T N 0.875 115.426 114.554 -0.005 0.000 2.812 692 T HA 0.072 4.422 4.350 0.000 0.000 0.264 692 T C 1.967 176.666 174.700 -0.002 0.000 1.042 692 T CA 0.715 62.813 62.100 -0.004 0.000 1.140 692 T CB -0.024 68.842 68.868 -0.004 0.000 0.870 692 T HN 0.192 nan 8.240 nan 0.000 0.445 693 M N 0.878 120.478 119.600 -0.000 0.000 2.296 693 M HA 0.023 4.503 4.480 0.000 0.000 0.265 693 M C 2.618 178.920 176.300 0.003 0.000 1.064 693 M CA 1.101 56.403 55.300 0.002 0.000 1.109 693 M CB -0.295 32.308 32.600 0.005 0.000 1.396 693 M HN 0.252 nan 8.290 nan 0.000 0.430 694 A N 0.015 122.836 122.820 0.002 0.000 2.014 694 A HA -0.089 4.231 4.320 0.000 0.000 0.218 694 A C 2.003 179.588 177.584 0.001 0.000 1.163 694 A CA 1.092 53.130 52.037 0.001 0.000 0.652 694 A CB -0.303 18.694 19.000 -0.005 0.000 0.808 694 A HN 0.380 nan 8.150 nan 0.000 0.449 695 E N 0.063 120.263 120.200 -0.001 0.000 2.076 695 E HA -0.051 4.299 4.350 0.000 0.000 0.190 695 E C 2.293 178.894 176.600 0.001 0.000 0.979 695 E CA 1.117 57.516 56.400 -0.001 0.000 0.807 695 E CB -0.470 29.229 29.700 -0.003 0.000 0.761 695 E HN 0.563 nan 8.360 nan 0.000 0.454 696 A N 1.160 123.981 122.820 0.001 0.000 1.929 696 A HA -0.071 4.249 4.320 0.000 0.000 0.216 696 A C 2.529 180.114 177.584 0.003 0.000 1.176 696 A CA 0.925 52.963 52.037 0.001 0.000 0.628 696 A CB -0.456 18.545 19.000 0.001 0.000 0.816 696 A HN 0.106 nan 8.150 nan 0.000 0.444 697 V N -0.257 119.659 119.914 0.004 0.000 2.548 697 V HA -0.156 3.964 4.120 0.000 0.000 0.249 697 V C 2.985 179.083 176.094 0.007 0.000 1.055 697 V CA 1.384 63.688 62.300 0.006 0.000 1.065 697 V CB -0.941 30.887 31.823 0.008 0.000 0.681 697 V HN 0.611 nan 8.190 nan 0.000 0.462 698 A N 0.812 123.636 122.820 0.006 0.000 1.896 698 A HA -0.236 4.084 4.320 0.000 0.000 0.220 698 A C 0.516 178.104 177.584 0.006 0.000 1.206 698 A CA 2.597 54.638 52.037 0.007 0.000 0.647 698 A CB -2.088 16.915 19.000 0.006 0.000 0.828 698 A HN 0.524 nan 8.150 nan 0.000 0.455 699 P HA -0.152 nan 4.420 nan 0.000 0.216 699 P C 1.660 178.963 177.300 0.004 0.000 1.153 699 P CA 1.131 64.234 63.100 0.004 0.000 0.858 699 P CB -0.096 31.606 31.700 0.003 0.000 0.789 700 L N -1.463 119.762 121.223 0.004 0.000 2.093 700 L HA -0.063 4.277 4.340 0.000 0.000 0.208 700 L C 2.161 179.034 176.870 0.005 0.000 1.085 700 L CA 1.851 56.694 54.840 0.004 0.000 0.755 700 L CB -1.106 40.955 42.059 0.003 0.000 0.904 700 L HN -0.098 nan 8.230 nan 0.000 0.435 701 M N -1.212 118.392 119.600 0.007 0.000 2.296 701 M HA -0.149 4.331 4.480 0.000 0.000 0.265 701 M C 1.900 178.205 176.300 0.008 0.000 1.064 701 M CA 1.389 56.694 55.300 0.008 0.000 1.109 701 M CB -0.336 32.271 32.600 0.012 0.000 1.396 701 M HN 0.302 nan 8.290 nan 0.000 0.430 702 E N 0.600 120.805 120.200 0.008 0.000 2.158 702 E HA -0.055 4.295 4.350 0.000 0.000 0.191 702 E C 2.166 178.769 176.600 0.006 0.000 0.982 702 E CA 0.897 57.302 56.400 0.008 0.000 0.823 702 E CB -0.051 29.653 29.700 0.007 0.000 0.766 702 E HN 0.490 nan 8.360 nan 0.000 0.468 703 A N 1.148 123.971 122.820 0.005 0.000 1.933 703 A HA -0.156 4.164 4.320 0.000 0.000 0.218 703 A C 2.084 179.669 177.584 0.003 0.000 1.175 703 A CA 1.076 53.115 52.037 0.003 0.000 0.628 703 A CB -0.383 18.619 19.000 0.003 0.000 0.814 703 A HN 0.109 nan 8.150 nan 0.000 0.444 704 I N -0.668 119.904 120.570 0.003 0.000 2.260 704 I HA -0.135 4.035 4.170 0.000 0.000 0.237 704 I C 2.879 178.998 176.117 0.003 0.000 1.075 704 I CA 1.632 62.933 61.300 0.002 0.000 1.376 704 I CB -0.784 37.217 38.000 0.001 0.000 1.107 704 I HN 0.458 nan 8.210 nan 0.000 0.420 705 T N -1.137 113.420 114.554 0.005 0.000 2.821 705 T HA 0.020 4.370 4.350 0.000 0.000 0.267 705 T C 1.683 176.387 174.700 0.007 0.000 1.046 705 T CA 1.008 63.111 62.100 0.006 0.000 1.139 705 T CB -0.344 68.530 68.868 0.010 0.000 0.871 705 T HN 0.640 nan 8.240 nan 0.000 0.454 706 G N 0.568 109.372 108.800 0.007 0.000 2.132 706 G HA2 0.037 3.997 3.960 0.000 0.000 0.234 706 G HA3 0.037 3.997 3.960 0.000 0.000 0.234 706 G C 0.320 175.225 174.900 0.009 0.000 0.989 706 G CA -0.004 45.100 45.100 0.007 0.000 0.676 706 G HN 1.061 nan 8.290 nan 0.000 0.522 707 G N -1.238 107.569 108.800 0.011 0.000 2.705 707 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 707 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 707 G C -0.483 174.424 174.900 0.013 0.000 1.315 707 G CA -0.626 44.483 45.100 0.014 0.000 1.045 707 G HN 0.315 nan 8.290 nan 0.000 0.517 708 Q N -0.355 119.453 119.800 0.014 0.000 2.340 708 Q HA 0.455 4.795 4.340 0.000 0.000 0.259 708 Q C -0.213 175.795 176.000 0.014 0.000 0.964 708 Q CA -0.385 55.425 55.803 0.012 0.000 0.900 708 Q CB 2.072 30.816 28.738 0.009 0.000 1.228 708 Q HN 0.246 nan 8.270 nan 0.000 0.449 709 V N 4.599 124.521 119.914 0.013 0.000 2.508 709 V HA 0.114 4.234 4.120 0.000 0.000 0.281 709 V C 0.861 176.961 176.094 0.010 0.000 1.041 709 V CA 0.044 62.353 62.300 0.015 0.000 1.016 709 V CB 0.675 32.505 31.823 0.013 0.000 0.984 709 V HN 0.729 nan 8.190 nan 0.000 0.478 710 R N 3.468 123.975 120.500 0.011 0.000 1.799 710 R HA 0.436 4.776 4.340 0.000 0.000 0.150 710 R C 0.207 176.508 176.300 0.002 0.000 1.953 710 R CA 0.019 56.122 56.100 0.005 0.000 1.598 710 R CB -0.183 30.119 30.300 0.004 0.000 1.119 710 R HN 0.464 nan 8.270 nan 0.000 0.479 711 L N 2.710 123.933 121.223 0.000 0.000 2.380 711 L HA 0.297 4.637 4.340 0.000 0.000 0.273 711 L C -0.082 176.785 176.870 -0.004 0.000 1.138 711 L CA -0.049 54.788 54.840 -0.006 0.000 0.832 711 L CB 0.418 42.470 42.059 -0.012 0.000 1.124 711 L HN 0.094 nan 8.230 nan 0.000 0.454 712 R N 2.953 123.447 120.500 -0.010 0.000 2.629 712 R HA 0.461 4.801 4.340 0.000 0.000 0.277 712 R C -1.112 175.176 176.300 -0.020 0.000 1.637 712 R CA -0.139 55.954 56.100 -0.012 0.000 1.663 712 R CB 0.736 31.032 30.300 -0.006 0.000 1.228 712 R HN 0.419 nan 8.270 nan 0.000 0.632 713 I N 0.485 121.037 120.570 -0.030 0.000 3.108 713 I HA 0.493 4.663 4.170 0.000 0.000 0.312 713 I C -0.404 175.684 176.117 -0.049 0.000 1.095 713 I CA -1.669 59.610 61.300 -0.034 0.000 1.000 713 I CB 1.601 39.582 38.000 -0.032 0.000 1.229 713 I HN 0.357 nan 8.210 nan 0.000 0.454 714 L N 1.493 122.693 121.223 -0.038 0.000 2.540 714 L HA 0.662 5.002 4.340 0.000 0.000 0.215 714 L C -0.126 176.712 176.870 -0.053 0.000 1.204 714 L CA -0.320 54.499 54.840 -0.036 0.000 0.841 714 L CB 0.461 42.518 42.059 -0.003 0.000 1.420 714 L HN 0.581 nan 8.230 nan 0.000 0.519 715 S N -0.558 115.127 115.700 -0.025 0.000 2.647 715 S HA 0.359 4.829 4.470 0.000 0.000 0.300 715 S C 0.298 174.933 174.600 0.058 0.000 1.129 715 S CA -0.796 57.388 58.200 -0.028 0.000 1.029 715 S CB 0.898 64.001 63.200 -0.160 0.000 1.007 715 S HN 0.748 nan 8.310 nan 0.000 0.484 716 N N 2.544 121.265 118.700 0.036 0.000 2.453 716 N HA -0.040 4.700 4.740 0.000 0.000 0.183 716 N C 0.564 176.116 175.510 0.071 0.000 1.041 716 N CA 0.489 53.565 53.050 0.043 0.000 0.900 716 N CB -0.208 38.294 38.487 0.024 0.000 0.961 716 N HN 0.569 nan 8.380 nan 0.000 0.443 717 L N 1.775 123.059 121.223 0.102 0.000 2.391 717 L HA 0.243 4.583 4.340 0.000 0.000 0.249 717 L C 0.063 177.063 176.870 0.217 0.000 1.308 717 L CA -0.511 54.414 54.840 0.143 0.000 1.209 717 L CB -0.635 41.516 42.059 0.152 0.000 1.401 717 L HN -0.106 nan 8.230 nan 0.000 0.416 718 A N 2.466 125.358 122.820 0.119 0.000 2.981 718 A HA 0.212 4.532 4.320 0.000 0.000 0.280 718 A C 0.838 178.408 177.584 -0.024 0.000 1.743 718 A CA -0.004 52.063 52.037 0.050 0.000 1.430 718 A CB -0.807 18.172 19.000 -0.035 0.000 1.085 718 A HN 0.763 nan 8.150 nan 0.000 0.597 719 D N 0.919 121.366 120.400 0.078 0.000 2.349 719 D HA -0.024 4.616 4.640 0.000 0.000 0.224 719 D C 0.831 177.128 176.300 -0.005 0.000 1.029 719 D CA 0.314 54.346 54.000 0.054 0.000 0.879 719 D CB -0.131 40.834 40.800 0.274 0.000 0.906 719 D HN 0.521 nan 8.370 nan 0.000 0.528 720 L N -0.974 120.192 121.223 -0.095 0.000 2.616 720 L HA 0.269 4.609 4.340 0.000 0.000 0.229 720 L C 1.389 178.192 176.870 -0.111 0.000 1.110 720 L CA -0.220 54.556 54.840 -0.106 0.000 0.884 720 L CB 0.298 42.252 42.059 -0.175 0.000 1.115 720 L HN -0.101 nan 8.230 nan 0.000 0.481 721 R N 1.391 121.813 120.500 -0.129 0.000 3.194 721 R HA 0.370 4.710 4.340 0.000 0.000 0.306 721 R C -0.700 175.523 176.300 -0.128 0.000 1.347 721 R CA -0.262 55.770 56.100 -0.114 0.000 1.540 721 R CB 0.140 30.374 30.300 -0.110 0.000 1.352 721 R HN 0.150 nan 8.270 nan 0.000 0.621 722 L N 1.188 122.336 121.223 -0.125 0.000 2.399 722 L HA 0.627 4.967 4.340 0.000 0.000 0.266 722 L C 0.177 176.984 176.870 -0.105 0.000 1.114 722 L CA -0.731 54.021 54.840 -0.148 0.000 0.804 722 L CB 1.540 43.521 42.059 -0.129 0.000 1.146 722 L HN 0.365 nan 8.230 nan 0.000 0.451 723 A N 2.691 125.445 122.820 -0.109 0.000 2.435 723 A HA 0.861 5.181 4.320 0.000 0.000 0.304 723 A C -0.857 176.687 177.584 -0.065 0.000 1.064 723 A CA -0.705 51.285 52.037 -0.079 0.000 0.727 723 A CB 1.568 20.518 19.000 -0.084 0.000 1.284 723 A HN 0.801 nan 8.150 nan 0.000 0.415 724 R N 0.031 120.505 120.500 -0.045 0.000 2.795 724 R HA 0.833 5.173 4.340 0.000 0.000 0.275 724 R C -0.877 175.415 176.300 -0.014 0.000 0.981 724 R CA -0.617 55.465 56.100 -0.031 0.000 0.917 724 R CB 2.564 32.850 30.300 -0.024 0.000 1.202 724 R HN 1.068 nan 8.270 nan 0.000 0.469 725 A N 1.684 124.501 122.820 -0.004 0.000 2.520 725 A HA 0.530 4.850 4.320 0.000 0.000 0.298 725 A C -1.482 176.120 177.584 0.031 0.000 1.051 725 A CA -0.720 51.345 52.037 0.046 0.000 0.690 725 A CB 2.045 21.089 19.000 0.073 0.000 1.281 725 A HN 0.645 nan 8.150 nan 0.000 0.402 726 Q N -0.133 119.705 119.800 0.062 0.000 2.423 726 Q HA 0.727 5.067 4.340 0.000 0.000 0.278 726 Q C -0.927 175.062 176.000 -0.018 0.000 1.097 726 Q CA -1.047 54.748 55.803 -0.015 0.000 0.809 726 Q CB 3.031 31.746 28.738 -0.038 0.000 1.391 726 Q HN 1.099 nan 8.270 nan 0.000 0.428 727 V N -1.646 118.209 119.914 -0.098 0.000 3.114 727 V HA 0.770 4.890 4.120 0.000 0.000 0.308 727 V C -1.214 174.825 176.094 -0.093 0.000 1.168 727 V CA -1.061 61.139 62.300 -0.166 0.000 1.015 727 V CB 2.261 34.010 31.823 -0.123 0.000 1.050 727 V HN 0.812 nan 8.190 nan 0.000 0.433 728 R N 2.553 122.989 120.500 -0.107 0.000 2.538 728 R HA 0.753 5.093 4.340 0.000 0.000 0.292 728 R C -2.053 174.198 176.300 -0.083 0.000 1.008 728 R CA -0.681 55.392 56.100 -0.044 0.000 0.896 728 R CB 1.809 32.087 30.300 -0.037 0.000 1.187 728 R HN 0.809 nan 8.270 nan 0.000 0.440 729 I N 3.780 124.328 120.570 -0.037 0.000 2.439 729 I HA 0.206 4.376 4.170 0.000 0.000 0.285 729 I C 0.018 176.057 176.117 -0.131 0.000 1.021 729 I CA -0.569 60.675 61.300 -0.094 0.000 1.091 729 I CB 1.897 39.868 38.000 -0.050 0.000 1.242 729 I HN 0.620 nan 8.210 nan 0.000 0.439 730 T N 8.616 123.014 114.554 -0.260 0.000 2.907 730 T HA 0.153 4.503 4.350 0.000 0.000 0.298 730 T C -1.171 173.464 174.700 -0.108 0.000 1.017 730 T CA -0.816 61.090 62.100 -0.323 0.000 1.118 730 T CB 1.027 69.660 68.868 -0.391 0.000 0.948 730 T HN 0.445 nan 8.240 nan 0.000 0.531 731 P HA -0.153 nan 4.420 nan 0.000 0.218 731 P C 1.292 178.592 177.300 0.001 0.000 1.148 731 P CA 1.072 64.182 63.100 0.016 0.000 0.822 731 P CB 0.275 32.010 31.700 0.060 0.000 0.784 732 Q N 0.051 119.845 119.800 -0.009 0.000 2.226 732 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 732 Q C 2.247 178.237 176.000 -0.017 0.000 0.975 732 Q CA 1.272 57.071 55.803 -0.006 0.000 0.866 732 Q CB -0.565 28.167 28.738 -0.010 0.000 0.915 732 Q HN 0.550 nan 8.270 nan 0.000 0.440 733 Q N -0.202 119.571 119.800 -0.045 0.000 2.137 733 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 733 Q C 1.989 177.965 176.000 -0.039 0.000 0.960 733 Q CA 0.630 56.400 55.803 -0.055 0.000 0.847 733 Q CB 0.165 28.841 28.738 -0.103 0.000 0.915 733 Q HN 0.353 nan 8.270 nan 0.000 0.448 734 L N 0.709 121.910 121.223 -0.037 0.000 2.509 734 L HA 0.072 4.412 4.340 0.000 0.000 0.222 734 L C 0.919 177.799 176.870 0.018 0.000 1.123 734 L CA -0.054 54.771 54.840 -0.025 0.000 0.856 734 L CB -0.050 41.983 42.059 -0.044 0.000 0.985 734 L HN 0.186 nan 8.230 nan 0.000 0.456 735 E N 1.875 122.092 120.200 0.028 0.000 2.498 735 E HA -0.016 4.334 4.350 0.000 0.000 0.252 735 E C 0.382 177.022 176.600 0.067 0.000 1.025 735 E CA -0.082 56.350 56.400 0.054 0.000 0.938 735 E CB 0.538 30.263 29.700 0.041 0.000 0.947 735 E HN 0.215 nan 8.360 nan 0.000 0.478 736 T N 1.101 115.714 114.554 0.099 0.000 2.920 736 T HA 0.552 4.902 4.350 0.000 0.000 0.292 736 T C 1.047 175.804 174.700 0.095 0.000 1.093 736 T CA -0.162 62.001 62.100 0.104 0.000 0.944 736 T CB 1.077 70.026 68.868 0.136 0.000 1.605 736 T HN 0.369 nan 8.240 nan 0.000 0.590 737 A N -0.170 122.705 122.820 0.093 0.000 1.911 737 A HA 0.171 4.491 4.320 0.000 0.000 0.212 737 A C 2.170 179.789 177.584 0.059 0.000 1.189 737 A CA 0.590 52.665 52.037 0.063 0.000 0.639 737 A CB -0.695 18.334 19.000 0.049 0.000 0.839 737 A HN 0.874 nan 8.150 nan 0.000 0.449 738 E N -1.558 118.707 120.200 0.108 0.000 2.122 738 E HA 0.103 4.453 4.350 0.000 0.000 0.190 738 E C -0.546 176.011 176.600 -0.071 0.000 0.977 738 E CA 0.262 56.689 56.400 0.045 0.000 0.820 738 E CB 0.056 29.847 29.700 0.152 0.000 0.770 738 E HN 0.534 nan 8.360 nan 0.000 0.462 739 F N 0.926 120.881 119.950 0.009 0.000 2.483 739 F HA 0.230 4.757 4.527 0.000 0.000 0.329 739 F C 0.668 176.473 175.800 0.009 0.000 1.064 739 F CA -1.151 56.855 58.000 0.009 0.000 0.986 739 F CB 1.443 40.449 39.000 0.009 0.000 1.218 739 F HN -0.214 nan 8.300 nan 0.000 0.484 740 S N -0.025 115.777 115.700 0.171 0.000 2.672 740 S HA 0.482 4.952 4.470 0.000 0.000 0.276 740 S C 1.066 175.734 174.600 0.112 0.000 1.207 740 S CA -0.323 57.939 58.200 0.104 0.000 1.002 740 S CB 1.265 64.501 63.200 0.059 0.000 0.998 740 S HN 0.854 nan 8.310 nan 0.000 0.542 741 G N 1.448 110.292 108.800 0.073 0.000 2.514 741 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 741 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 741 G C 1.335 176.270 174.900 0.059 0.000 1.198 741 G CA 0.970 46.103 45.100 0.056 0.000 0.780 741 G HN 0.878 nan 8.290 nan 0.000 0.565 742 E N 1.441 121.679 120.200 0.062 0.000 2.160 742 E HA -0.080 4.270 4.350 0.000 0.000 0.195 742 E C 2.613 179.258 176.600 0.074 0.000 0.991 742 E CA 1.179 57.617 56.400 0.063 0.000 0.810 742 E CB -0.882 28.852 29.700 0.056 0.000 0.742 742 E HN 0.406 nan 8.360 nan 0.000 0.466 743 A N 1.780 124.659 122.820 0.098 0.000 1.902 743 A HA -0.086 4.234 4.320 0.000 0.000 0.217 743 A C 2.632 180.295 177.584 0.132 0.000 1.181 743 A CA 1.580 53.702 52.037 0.141 0.000 0.623 743 A CB -0.747 18.383 19.000 0.216 0.000 0.818 743 A HN 0.157 nan 8.150 nan 0.000 0.443 744 V N 0.727 120.699 119.914 0.097 0.000 2.407 744 V HA -0.229 3.891 4.120 0.000 0.000 0.248 744 V C 2.421 178.509 176.094 -0.010 0.000 1.055 744 V CA 1.547 63.850 62.300 0.005 0.000 1.049 744 V CB -0.683 31.125 31.823 -0.025 0.000 0.662 744 V HN 0.504 nan 8.190 nan 0.000 0.455 745 I N 0.158 120.739 120.570 0.018 0.000 2.179 745 I HA -0.165 4.005 4.170 0.000 0.000 0.242 745 I C 2.620 178.760 176.117 0.039 0.000 1.088 745 I CA 1.557 62.871 61.300 0.022 0.000 1.357 745 I CB -1.263 36.767 38.000 0.051 0.000 1.051 745 I HN 0.380 nan 8.210 nan 0.000 0.409 746 E N 0.888 121.121 120.200 0.055 0.000 2.153 746 E HA -0.133 4.217 4.350 0.000 0.000 0.194 746 E C 2.301 178.936 176.600 0.060 0.000 0.988 746 E CA 1.250 57.689 56.400 0.066 0.000 0.811 746 E CB -0.552 29.190 29.700 0.069 0.000 0.746 746 E HN 0.552 nan 8.360 nan 0.000 0.466 747 G N 1.468 110.293 108.800 0.041 0.000 2.418 747 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 747 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 747 G C 1.770 176.678 174.900 0.013 0.000 1.158 747 G CA 0.550 45.663 45.100 0.022 0.000 0.771 747 G HN 0.189 nan 8.290 nan 0.000 0.545 748 I N 0.446 121.002 120.570 -0.024 0.000 2.179 748 I HA -0.131 4.039 4.170 0.000 0.000 0.242 748 I C 2.709 178.857 176.117 0.051 0.000 1.088 748 I CA 0.720 61.980 61.300 -0.066 0.000 1.357 748 I CB -0.266 37.614 38.000 -0.199 0.000 1.051 748 I HN 0.121 nan 8.210 nan 0.000 0.409 749 L N 0.248 121.533 121.223 0.104 0.000 2.079 749 L HA -0.252 4.088 4.340 0.000 0.000 0.210 749 L C 2.111 179.108 176.870 0.212 0.000 1.081 749 L CA 1.239 56.206 54.840 0.213 0.000 0.752 749 L CB -0.766 41.398 42.059 0.175 0.000 0.896 749 L HN 0.285 nan 8.230 nan 0.000 0.433 750 D N 0.138 120.621 120.400 0.138 0.000 2.144 750 D HA -0.116 4.524 4.640 0.000 0.000 0.200 750 D C 2.225 178.624 176.300 0.164 0.000 0.978 750 D CA 1.424 55.495 54.000 0.118 0.000 0.833 750 D CB 0.089 40.935 40.800 0.076 0.000 0.961 750 D HN 0.311 nan 8.370 nan 0.000 0.470 751 A N 0.071 122.997 122.820 0.178 0.000 1.929 751 A HA -0.187 4.133 4.320 0.000 0.000 0.216 751 A C 2.147 179.883 177.584 0.253 0.000 1.176 751 A CA 1.011 53.188 52.037 0.233 0.000 0.628 751 A CB -0.856 18.240 19.000 0.160 0.000 0.816 751 A HN 0.321 nan 8.150 nan 0.000 0.444 752 Y N 0.845 121.232 120.300 0.146 0.000 2.145 752 Y HA -0.056 4.494 4.550 0.000 0.000 0.286 752 Y C 2.565 178.526 175.900 0.103 0.000 1.145 752 Y CA 1.169 59.358 58.100 0.149 0.000 1.148 752 Y CB -0.787 37.837 38.460 0.275 0.000 0.981 752 Y HN 0.276 nan 8.280 nan 0.000 0.507 753 A N 0.401 123.131 122.820 -0.150 0.000 1.978 753 A HA -0.217 4.103 4.320 0.000 0.000 0.220 753 A C 2.200 179.755 177.584 -0.049 0.000 1.170 753 A CA 1.649 53.554 52.037 -0.219 0.000 0.636 753 A CB -1.540 17.450 19.000 -0.016 0.000 0.810 753 A HN 0.626 nan 8.150 nan 0.000 0.448 754 F N 1.143 121.027 119.950 -0.111 0.000 2.102 754 F HA -0.057 4.470 4.527 0.000 0.000 0.298 754 F C 2.468 178.228 175.800 -0.067 0.000 1.105 754 F CA 0.920 58.890 58.000 -0.049 0.000 1.239 754 F CB -0.997 38.006 39.000 0.005 0.000 0.991 754 F HN 0.257 nan 8.300 nan 0.000 0.474 755 A N -0.033 122.694 122.820 -0.154 0.000 2.066 755 A HA 0.153 4.473 4.320 0.000 0.000 0.218 755 A C 2.350 179.787 177.584 -0.245 0.000 1.157 755 A CA 1.321 53.167 52.037 -0.318 0.000 0.670 755 A CB -1.247 17.424 19.000 -0.548 0.000 0.804 755 A HN 0.423 nan 8.150 nan 0.000 0.453 756 A N -1.155 121.492 122.820 -0.287 0.000 2.067 756 A HA 0.212 4.532 4.320 0.000 0.000 0.217 756 A C 2.070 179.678 177.584 0.041 0.000 1.156 756 A CA 1.515 53.424 52.037 -0.214 0.000 0.683 756 A CB -0.351 18.376 19.000 -0.456 0.000 0.808 756 A HN 0.762 nan 8.150 nan 0.000 0.455 757 V N -0.759 119.204 119.914 0.080 0.000 3.379 757 V HA 0.141 4.261 4.120 0.000 0.000 0.249 757 V C -0.270 175.990 176.094 0.277 0.000 1.184 757 V CA 0.945 63.343 62.300 0.163 0.000 1.106 757 V CB 0.269 32.141 31.823 0.082 0.000 0.826 757 V HN 0.456 nan 8.190 nan 0.000 0.465 758 D N -0.426 120.125 120.400 0.252 0.000 2.303 758 D HA 0.384 5.024 4.640 0.000 0.000 0.236 758 D C -2.025 174.374 176.300 0.165 0.000 1.068 758 D CA -2.292 51.875 54.000 0.278 0.000 0.830 758 D CB 2.140 43.181 40.800 0.401 0.000 1.109 758 D HN 0.088 nan 8.370 nan 0.000 0.496 759 P HA -0.055 nan 4.420 nan 0.000 0.226 759 P C 0.522 177.789 177.300 -0.055 0.000 1.153 759 P CA 0.816 63.936 63.100 0.034 0.000 0.777 759 P CB 0.112 31.768 31.700 -0.072 0.000 0.794 760 Y N -0.644 119.661 120.300 0.008 0.000 2.220 760 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 760 Y C 2.665 178.515 175.900 -0.083 0.000 1.129 760 Y CA 1.134 59.220 58.100 -0.024 0.000 1.161 760 Y CB -0.497 37.970 38.460 0.011 0.000 0.997 760 Y HN -0.225 nan 8.280 nan 0.000 0.522 761 R N 0.788 121.242 120.500 -0.077 0.000 2.115 761 R HA -0.036 4.304 4.340 0.000 0.000 0.226 761 R C 2.154 178.386 176.300 -0.114 0.000 1.100 761 R CA 1.230 57.123 56.100 -0.346 0.000 0.980 761 R CB -0.709 28.876 30.300 -1.190 0.000 0.875 761 R HN 0.255 nan 8.270 nan 0.000 0.445 762 A N 0.333 123.135 122.820 -0.030 0.000 1.902 762 A HA -0.031 4.289 4.320 0.000 0.000 0.217 762 A C 2.369 180.142 177.584 0.315 0.000 1.181 762 A CA 1.666 53.759 52.037 0.094 0.000 0.623 762 A CB -1.088 17.956 19.000 0.073 0.000 0.818 762 A HN 0.453 nan 8.150 nan 0.000 0.443 763 A N -0.844 122.158 122.820 0.303 0.000 1.908 763 A HA -0.109 4.211 4.320 0.000 0.000 0.218 763 A C 2.309 179.995 177.584 0.170 0.000 1.181 763 A CA 2.418 54.585 52.037 0.217 0.000 0.627 763 A CB -1.234 17.717 19.000 -0.080 0.000 0.818 763 A HN 0.461 nan 8.150 nan 0.000 0.445 764 T N -1.428 113.197 114.554 0.119 0.000 2.770 764 T HA -0.123 4.227 4.350 0.000 0.000 0.263 764 T C 1.903 176.686 174.700 0.139 0.000 1.039 764 T CA 1.189 63.349 62.100 0.100 0.000 1.142 764 T CB -0.541 68.362 68.868 0.060 0.000 0.868 764 T HN 0.657 nan 8.240 nan 0.000 0.435 765 H N 1.895 120.996 119.070 0.053 0.000 2.289 765 H HA -0.101 4.455 4.556 0.000 0.000 0.296 765 H C 1.940 177.336 175.328 0.113 0.000 1.091 765 H CA 2.051 58.143 56.048 0.074 0.000 1.274 765 H CB -0.336 29.464 29.762 0.064 0.000 1.364 765 H HN 0.437 nan 8.280 nan 0.000 0.490 766 N N 0.168 119.042 118.700 0.290 0.000 2.244 766 N HA -0.117 4.623 4.740 0.000 0.000 0.183 766 N C 2.094 177.725 175.510 0.201 0.000 1.016 766 N CA 0.274 53.468 53.050 0.241 0.000 0.866 766 N CB 0.093 38.780 38.487 0.334 0.000 0.980 766 N HN 0.202 nan 8.380 nan 0.000 0.430 767 K N 1.506 122.029 120.400 0.206 0.000 2.147 767 K HA -0.072 4.248 4.320 0.000 0.000 0.205 767 K C 1.919 178.567 176.600 0.080 0.000 1.049 767 K CA 1.091 57.472 56.287 0.157 0.000 0.936 767 K CB -0.395 32.173 32.500 0.114 0.000 0.722 767 K HN 0.213 nan 8.250 nan 0.000 0.446 768 G N 1.639 110.465 108.800 0.045 0.000 2.418 768 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 768 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 768 G C 1.697 176.599 174.900 0.003 0.000 1.158 768 G CA 0.800 45.902 45.100 0.004 0.000 0.771 768 G HN 0.309 nan 8.290 nan 0.000 0.545 769 I N 0.626 121.197 120.570 0.001 0.000 2.335 769 I HA -0.159 4.011 4.170 0.000 0.000 0.251 769 I C 2.534 178.654 176.117 0.005 0.000 1.129 769 I CA 0.783 62.087 61.300 0.008 0.000 1.402 769 I CB -0.188 37.822 38.000 0.017 0.000 1.069 769 I HN 0.119 nan 8.210 nan 0.000 0.424 770 M N -0.221 119.392 119.600 0.021 0.000 2.419 770 M HA -0.072 4.409 4.480 0.000 0.000 0.264 770 M C 1.730 178.031 176.300 0.001 0.000 1.082 770 M CA 1.191 56.502 55.300 0.017 0.000 1.119 770 M CB -1.639 30.999 32.600 0.064 0.000 1.398 770 M HN 0.285 nan 8.290 nan 0.000 0.453 771 N N 0.065 118.768 118.700 0.004 0.000 2.289 771 N HA -0.100 4.640 4.740 0.000 0.000 0.184 771 N C 1.734 177.229 175.510 -0.025 0.000 1.016 771 N CA 1.007 54.050 53.050 -0.012 0.000 0.872 771 N CB -0.010 38.477 38.487 -0.000 0.000 0.973 771 N HN 0.454 nan 8.380 nan 0.000 0.433 772 G N 0.168 108.955 108.800 -0.021 0.000 2.510 772 G HA2 0.027 3.987 3.960 0.000 0.000 0.212 772 G HA3 0.027 3.987 3.960 0.000 0.000 0.212 772 G C 1.411 176.266 174.900 -0.075 0.000 1.151 772 G CA -0.058 45.019 45.100 -0.037 0.000 0.817 772 G HN 0.123 nan 8.290 nan 0.000 0.534 773 I N 0.946 121.478 120.570 -0.064 0.000 2.277 773 I HA -0.035 4.135 4.170 0.000 0.000 0.243 773 I C 2.176 178.257 176.117 -0.060 0.000 1.094 773 I CA 0.888 62.145 61.300 -0.072 0.000 1.393 773 I CB -0.123 37.844 38.000 -0.055 0.000 1.078 773 I HN -0.016 nan 8.210 nan 0.000 0.417 774 D N 1.130 121.503 120.400 -0.044 0.000 2.104 774 D HA -0.140 4.500 4.640 0.000 0.000 0.194 774 D C -0.569 175.674 176.300 -0.096 0.000 0.994 774 D CA 1.581 55.552 54.000 -0.047 0.000 0.830 774 D CB -1.542 39.210 40.800 -0.079 0.000 0.959 774 D HN 0.218 nan 8.370 nan 0.000 0.452 775 P HA -0.112 nan 4.420 nan 0.000 0.218 775 P C 1.524 178.743 177.300 -0.136 0.000 1.148 775 P CA 0.683 63.699 63.100 -0.139 0.000 0.822 775 P CB 0.071 31.695 31.700 -0.126 0.000 0.784 776 L N -1.272 119.876 121.223 -0.125 0.000 2.156 776 L HA -0.076 4.264 4.340 0.000 0.000 0.208 776 L C 1.906 178.726 176.870 -0.084 0.000 1.095 776 L CA 1.777 56.538 54.840 -0.131 0.000 0.770 776 L CB -0.993 40.974 42.059 -0.152 0.000 0.914 776 L HN -0.140 nan 8.230 nan 0.000 0.439 777 I N -1.150 119.393 120.570 -0.045 0.000 2.286 777 I HA -0.165 4.005 4.170 0.000 0.000 0.245 777 I C 2.526 178.670 176.117 0.045 0.000 1.104 777 I CA 1.020 62.328 61.300 0.013 0.000 1.397 777 I CB -1.261 36.780 38.000 0.069 0.000 1.072 777 I HN 0.066 nan 8.210 nan 0.000 0.417 778 V N 1.570 121.500 119.914 0.027 0.000 2.407 778 V HA -0.255 3.865 4.120 0.000 0.000 0.248 778 V C 2.847 178.940 176.094 -0.002 0.000 1.055 778 V CA 1.779 64.103 62.300 0.041 0.000 1.049 778 V CB -1.171 30.598 31.823 -0.090 0.000 0.662 778 V HN 0.445 nan 8.190 nan 0.000 0.455 779 A N 0.810 123.601 122.820 -0.049 0.000 1.902 779 A HA -0.208 4.112 4.320 0.000 0.000 0.217 779 A C 2.374 179.945 177.584 -0.021 0.000 1.181 779 A CA 2.325 54.333 52.037 -0.047 0.000 0.623 779 A CB -0.961 17.958 19.000 -0.135 0.000 0.818 779 A HN 0.629 nan 8.150 nan 0.000 0.443 780 T N -3.635 110.907 114.554 -0.020 0.000 3.160 780 T HA 0.362 4.712 4.350 0.000 0.000 0.257 780 T C 1.348 176.053 174.700 0.008 0.000 1.147 780 T CA 1.037 63.133 62.100 -0.006 0.000 1.064 780 T CB -0.322 68.537 68.868 -0.016 0.000 0.949 780 T HN 1.734 nan 8.240 nan 0.000 0.526 781 G N 1.351 110.159 108.800 0.014 0.000 2.153 781 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 781 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 781 G C -0.004 174.934 174.900 0.064 0.000 0.994 781 G CA -0.072 45.055 45.100 0.045 0.000 0.698 781 G HN 0.607 nan 8.290 nan 0.000 0.521 782 N N 0.373 119.112 118.700 0.064 0.000 2.463 782 N HA 0.252 4.992 4.740 0.000 0.000 0.270 782 N C -0.554 175.008 175.510 0.087 0.000 1.205 782 N CA -0.447 52.636 53.050 0.055 0.000 0.974 782 N CB 0.678 39.185 38.487 0.034 0.000 1.197 782 N HN 0.169 nan 8.380 nan 0.000 0.504 783 D N 1.289 121.705 120.400 0.026 0.000 2.349 783 D HA -0.044 4.596 4.640 0.000 0.000 0.266 783 D C 0.986 177.305 176.300 0.032 0.000 1.293 783 D CA -0.210 53.764 54.000 -0.043 0.000 0.926 783 D CB 0.272 41.017 40.800 -0.090 0.000 1.090 783 D HN 0.542 nan 8.370 nan 0.000 0.502 784 W N 4.991 126.286 121.300 -0.009 0.000 2.467 784 W HA 0.007 4.667 4.660 0.000 0.000 0.275 784 W C 1.515 178.035 176.519 0.002 0.000 1.239 784 W CA 0.133 57.473 57.345 -0.009 0.000 1.266 784 W CB -0.293 29.162 29.460 -0.008 0.000 1.112 784 W HN 0.267 nan 8.180 nan 0.000 0.576 785 R N 0.860 121.199 120.500 -0.268 0.000 2.148 785 R HA 0.063 4.403 4.340 0.000 0.000 0.223 785 R C 2.563 178.839 176.300 -0.042 0.000 1.088 785 R CA 1.558 57.563 56.100 -0.159 0.000 0.985 785 R CB -0.711 29.388 30.300 -0.335 0.000 0.880 785 R HN 0.302 nan 8.270 nan 0.000 0.451 786 A N 0.321 123.108 122.820 -0.054 0.000 1.929 786 A HA -0.053 4.267 4.320 0.000 0.000 0.216 786 A C 2.186 179.776 177.584 0.011 0.000 1.176 786 A CA 1.056 53.080 52.037 -0.022 0.000 0.628 786 A CB -0.245 18.734 19.000 -0.034 0.000 0.816 786 A HN 0.103 nan 8.150 nan 0.000 0.444 787 V N 0.141 120.074 119.914 0.031 0.000 2.379 787 V HA -0.165 3.955 4.120 0.000 0.000 0.245 787 V C 2.474 178.589 176.094 0.036 0.000 1.044 787 V CA 1.834 64.151 62.300 0.027 0.000 1.036 787 V CB -0.679 31.168 31.823 0.040 0.000 0.664 787 V HN 0.495 nan 8.190 nan 0.000 0.453 788 E N 0.659 120.915 120.200 0.094 0.000 2.051 788 E HA -0.205 4.145 4.350 0.000 0.000 0.192 788 E C 2.399 179.092 176.600 0.156 0.000 0.991 788 E CA 1.573 58.054 56.400 0.135 0.000 0.799 788 E CB -0.439 29.405 29.700 0.239 0.000 0.748 788 E HN 0.557 nan 8.360 nan 0.000 0.449 789 A N 1.109 124.003 122.820 0.124 0.000 1.902 789 A HA -0.101 4.219 4.320 0.000 0.000 0.217 789 A C 2.486 180.136 177.584 0.109 0.000 1.181 789 A CA 1.985 54.095 52.037 0.122 0.000 0.623 789 A CB -1.032 18.008 19.000 0.067 0.000 0.818 789 A HN 0.345 nan 8.150 nan 0.000 0.443 790 G N -0.864 107.974 108.800 0.063 0.000 2.422 790 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 790 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 790 G C 1.665 176.594 174.900 0.049 0.000 1.140 790 G CA 1.320 46.450 45.100 0.051 0.000 0.775 790 G HN 0.747 nan 8.290 nan 0.000 0.545 791 A N 0.855 123.669 122.820 -0.010 0.000 1.841 791 A HA -0.020 4.300 4.320 0.000 0.000 0.214 791 A C 2.083 179.652 177.584 -0.025 0.000 1.195 791 A CA 1.804 53.794 52.037 -0.078 0.000 0.611 791 A CB -0.796 18.065 19.000 -0.232 0.000 0.835 791 A HN 0.478 nan 8.150 nan 0.000 0.443 792 H N -0.605 118.565 119.070 0.166 0.000 2.389 792 H HA 0.115 4.671 4.556 0.000 0.000 0.299 792 H C 2.360 177.823 175.328 0.226 0.000 1.081 792 H CA 1.167 57.361 56.048 0.243 0.000 1.345 792 H CB -0.028 29.889 29.762 0.258 0.000 1.393 792 H HN 0.532 nan 8.280 nan 0.000 0.520 793 A N 0.232 123.216 122.820 0.274 0.000 1.969 793 A HA -0.203 4.117 4.320 0.000 0.000 0.218 793 A C 1.957 179.658 177.584 0.195 0.000 1.169 793 A CA 1.215 53.377 52.037 0.207 0.000 0.635 793 A CB -0.707 18.392 19.000 0.164 0.000 0.810 793 A HN 0.545 nan 8.150 nan 0.000 0.445 794 Y N 0.286 120.619 120.300 0.056 0.000 2.395 794 Y HA 0.131 4.681 4.550 -0.000 0.000 0.293 794 Y C 2.411 178.306 175.900 -0.008 0.000 1.123 794 Y CA 0.614 58.728 58.100 0.023 0.000 1.227 794 Y CB -0.208 38.256 38.460 0.006 0.000 1.012 794 Y HN 0.292 nan 8.280 nan 0.000 0.552 795 A N -1.848 120.986 122.820 0.023 0.000 2.119 795 A HA -0.110 4.210 4.320 0.000 0.000 0.216 795 A C 1.890 179.356 177.584 -0.197 0.000 1.152 795 A CA 1.135 53.066 52.037 -0.176 0.000 0.708 795 A CB -1.211 17.586 19.000 -0.339 0.000 0.805 795 A HN 0.554 nan 8.150 nan 0.000 0.460 796 C N 0.880 120.166 119.300 -0.023 0.000 2.688 796 C HA 0.296 4.756 4.460 0.000 0.000 0.297 796 C C 2.434 177.427 174.990 0.005 0.000 1.308 796 C CA 0.036 59.081 59.018 0.045 0.000 1.726 796 C CB -1.832 26.020 27.740 0.187 0.000 1.982 796 C HN 0.718 nan 8.230 nan 0.000 0.604 797 R N 1.047 121.503 120.500 -0.073 0.000 2.075 797 R HA -0.043 4.297 4.340 0.000 0.000 0.232 797 R C 1.612 177.885 176.300 -0.045 0.000 1.126 797 R CA 2.057 58.111 56.100 -0.077 0.000 0.963 797 R CB -0.985 29.201 30.300 -0.190 0.000 0.858 797 R HN 0.567 nan 8.270 nan 0.000 0.435 798 S N -0.048 115.624 115.700 -0.047 0.000 2.851 798 S HA 0.220 4.690 4.470 0.000 0.000 0.227 798 S C 1.212 175.836 174.600 0.041 0.000 0.958 798 S CA -0.013 58.183 58.200 -0.007 0.000 0.990 798 S CB 0.061 63.258 63.200 -0.005 0.000 0.790 798 S HN 0.736 nan 8.310 nan 0.000 0.509 799 G N 0.893 109.721 108.800 0.047 0.000 2.155 799 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 799 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 799 G C -0.083 174.904 174.900 0.144 0.000 0.983 799 G CA 0.501 45.645 45.100 0.073 0.000 0.676 799 G HN 0.878 nan 8.290 nan 0.000 0.528 800 H N -1.739 117.343 119.070 0.020 0.000 3.042 800 H HA 0.366 4.922 4.556 0.000 0.000 0.345 800 H C -1.201 174.159 175.328 0.054 0.000 1.052 800 H CA -0.833 55.239 56.048 0.039 0.000 1.311 800 H CB 1.285 31.056 29.762 0.015 0.000 1.810 800 H HN 0.125 nan 8.280 nan 0.000 0.505 801 Y N 4.475 124.476 120.300 -0.500 0.000 2.496 801 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 801 Y C 0.111 175.691 175.900 -0.533 0.000 1.080 801 Y CA 1.408 59.277 58.100 -0.384 0.000 1.355 801 Y CB 0.370 38.677 38.460 -0.255 0.000 1.193 801 Y HN 0.749 nan 8.280 nan 0.000 0.523 802 G N 2.565 110.965 108.800 -0.668 0.000 2.975 802 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 802 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 802 G C -1.260 173.414 174.900 -0.377 0.000 1.334 802 G CA -1.028 43.824 45.100 -0.414 0.000 0.843 802 G HN 0.505 nan 8.290 nan 0.000 0.548 803 S N -0.630 114.961 115.700 -0.180 0.000 2.562 803 S HA 0.163 4.633 4.470 0.000 0.000 0.281 803 S C 1.473 176.097 174.600 0.039 0.000 1.333 803 S CA -0.381 57.799 58.200 -0.033 0.000 1.052 803 S CB 0.786 64.023 63.200 0.062 0.000 0.884 803 S HN 0.387 nan 8.310 nan 0.000 0.506 804 L N 1.972 123.266 121.223 0.119 0.000 2.249 804 L HA 0.063 4.403 4.340 0.000 0.000 0.207 804 L C 1.398 178.331 176.870 0.105 0.000 1.090 804 L CA 0.514 55.410 54.840 0.094 0.000 0.802 804 L CB -0.198 41.909 42.059 0.080 0.000 0.947 804 L HN 0.672 nan 8.230 nan 0.000 0.453 805 T N -2.242 112.418 114.554 0.176 0.000 2.934 805 T HA 0.466 4.816 4.350 0.000 0.000 0.283 805 T C 0.021 174.690 174.700 -0.051 0.000 1.005 805 T CA -0.554 61.575 62.100 0.049 0.000 1.041 805 T CB 1.733 70.689 68.868 0.146 0.000 1.042 805 T HN 0.140 nan 8.240 nan 0.000 0.505 806 T N -1.174 113.104 114.554 -0.460 0.000 2.893 806 T HA 0.639 4.989 4.350 0.000 0.000 0.291 806 T C -1.678 172.312 174.700 -1.183 0.000 1.028 806 T CA -0.957 60.709 62.100 -0.724 0.000 0.995 806 T CB 1.041 69.669 68.868 -0.401 0.000 1.051 806 T HN 0.803 nan 8.240 nan 0.000 0.470 807 W N 1.160 121.864 121.300 -0.994 0.000 2.647 807 W HA 0.581 5.240 4.660 0.000 0.000 0.328 807 W C -0.087 176.239 176.519 -0.323 0.000 1.018 807 W CA -0.523 56.523 57.345 -0.499 0.000 1.245 807 W CB 1.711 30.974 29.460 -0.328 0.000 1.356 807 W HN 0.777 nan 8.180 nan 0.000 0.443 808 E N 1.380 121.594 120.200 0.023 0.000 2.378 808 E HA 0.452 4.802 4.350 0.000 0.000 0.265 808 E C -1.205 175.456 176.600 0.103 0.000 0.932 808 E CA -1.517 54.918 56.400 0.058 0.000 0.795 808 E CB 2.647 32.345 29.700 -0.003 0.000 1.296 808 E HN 0.146 nan 8.360 nan 0.000 0.438 809 K N 2.464 122.916 120.400 0.086 0.000 2.527 809 K HA 0.101 4.421 4.320 0.000 0.000 0.240 809 K C -0.945 175.680 176.600 0.041 0.000 0.989 809 K CA -0.599 55.735 56.287 0.078 0.000 0.985 809 K CB 0.411 32.959 32.500 0.080 0.000 1.221 809 K HN 0.497 nan 8.250 nan 0.000 0.458 810 D N 2.761 123.177 120.400 0.026 0.000 2.364 810 D HA -0.154 4.486 4.640 0.000 0.000 0.236 810 D C 0.742 177.024 176.300 -0.031 0.000 1.221 810 D CA 0.063 54.059 54.000 -0.008 0.000 0.891 810 D CB 0.586 41.373 40.800 -0.022 0.000 1.190 810 D HN 0.655 nan 8.370 nan 0.000 0.449 811 N N 0.416 119.095 118.700 -0.036 0.000 2.635 811 N HA -0.219 4.521 4.740 0.000 0.000 0.191 811 N C 0.693 176.158 175.510 -0.075 0.000 1.155 811 N CA 0.249 53.275 53.050 -0.040 0.000 0.927 811 N CB -0.333 38.136 38.487 -0.030 0.000 0.976 811 N HN 0.519 nan 8.380 nan 0.000 0.448 812 N N 0.166 118.789 118.700 -0.129 0.000 2.388 812 N HA 0.002 4.742 4.740 0.000 0.000 0.176 812 N C 0.958 176.288 175.510 -0.300 0.000 1.062 812 N CA 0.863 53.770 53.050 -0.240 0.000 0.895 812 N CB 0.468 38.746 38.487 -0.349 0.000 1.018 812 N HN 0.428 nan 8.380 nan 0.000 0.456 813 G N 0.309 109.000 108.800 -0.181 0.000 2.184 813 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 813 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 813 G C -0.357 174.585 174.900 0.069 0.000 0.995 813 G CA -0.191 44.873 45.100 -0.061 0.000 0.651 813 G HN 0.550 nan 8.290 nan 0.000 0.511 814 H N -0.593 118.488 119.070 0.018 0.000 2.482 814 H HA 0.553 5.109 4.556 0.000 0.000 0.344 814 H C 0.065 175.418 175.328 0.041 0.000 1.151 814 H CA -0.964 55.096 56.048 0.020 0.000 1.300 814 H CB 2.039 31.805 29.762 0.007 0.000 1.494 814 H HN 0.178 nan 8.280 nan 0.000 0.542 815 L N 3.908 125.246 121.223 0.192 0.000 2.361 815 L HA 0.157 4.497 4.340 0.000 0.000 0.278 815 L C -0.541 176.456 176.870 0.211 0.000 1.113 815 L CA -0.251 54.704 54.840 0.192 0.000 0.849 815 L CB 0.146 42.302 42.059 0.161 0.000 1.155 815 L HN 0.462 nan 8.230 nan 0.000 0.452 816 V N 2.885 122.902 119.914 0.173 0.000 2.495 816 V HA 1.033 5.153 4.120 0.000 0.000 0.298 816 V C 0.167 176.178 176.094 -0.139 0.000 1.031 816 V CA -0.015 62.312 62.300 0.045 0.000 0.871 816 V CB 0.951 32.770 31.823 -0.007 0.000 0.988 816 V HN 0.900 nan 8.190 nan 0.000 0.432 817 G N 2.372 110.914 108.800 -0.430 0.000 2.519 817 G HA2 0.824 4.784 3.960 0.000 0.000 0.307 817 G HA3 0.824 4.784 3.960 0.000 0.000 0.307 817 G C -0.527 173.950 174.900 -0.705 0.000 1.266 817 G CA -0.124 44.254 45.100 -1.203 0.000 0.970 817 G HN 1.391 nan 8.290 nan 0.000 0.481 818 T N -1.940 112.207 114.554 -0.680 0.000 2.883 818 T HA 0.713 5.063 4.350 0.000 0.000 0.296 818 T C -1.533 173.011 174.700 -0.261 0.000 1.117 818 T CA -0.829 61.068 62.100 -0.339 0.000 1.006 818 T CB 1.995 70.730 68.868 -0.222 0.000 1.191 818 T HN 1.271 nan 8.240 nan 0.000 0.508 819 L N 0.815 121.965 121.223 -0.123 0.000 2.611 819 L HA 0.642 4.982 4.340 0.000 0.000 0.263 819 L C -1.024 175.827 176.870 -0.031 0.000 0.969 819 L CA -0.306 54.500 54.840 -0.058 0.000 0.894 819 L CB 1.645 43.688 42.059 -0.027 0.000 1.229 819 L HN 1.001 nan 8.230 nan 0.000 0.416 820 E N 6.340 126.539 120.200 -0.001 0.000 2.210 820 E HA 0.833 5.183 4.350 0.000 0.000 0.266 820 E C -1.230 175.372 176.600 0.002 0.000 0.883 820 E CA -0.604 55.798 56.400 0.002 0.000 0.761 820 E CB 1.399 31.126 29.700 0.044 0.000 1.156 820 E HN 0.765 nan 8.360 nan 0.000 0.412 821 M N 1.129 120.639 119.600 -0.151 0.000 2.853 821 M HA 0.482 4.962 4.480 0.000 0.000 0.273 821 M C -2.985 173.082 176.300 -0.387 0.000 1.128 821 M CA -2.035 53.059 55.300 -0.344 0.000 0.814 821 M CB 1.807 34.322 32.600 -0.141 0.000 1.667 821 M HN 0.057 nan 8.290 nan 0.000 0.519 822 P HA 0.306 nan 4.420 nan 0.000 0.271 822 P C -1.010 176.187 177.300 -0.172 0.000 1.216 822 P CA 0.047 62.967 63.100 -0.299 0.000 0.771 822 P CB 0.428 31.971 31.700 -0.262 0.000 0.864 823 M N 4.758 124.279 119.600 -0.131 0.000 2.067 823 M HA 0.232 4.712 4.480 0.000 0.000 0.214 823 M C -2.604 173.654 176.300 -0.071 0.000 0.891 823 M CA -2.129 53.116 55.300 -0.092 0.000 0.697 823 M CB 1.709 34.255 32.600 -0.090 0.000 1.616 823 M HN 0.063 nan 8.290 nan 0.000 0.354 824 P HA 0.258 nan 4.420 nan 0.000 0.247 824 P C -0.286 176.995 177.300 -0.032 0.000 1.756 824 P CA -0.029 63.045 63.100 -0.043 0.000 1.117 824 P CB 1.197 32.877 31.700 -0.032 0.000 1.869 825 V N 2.564 122.457 119.914 -0.034 0.000 3.166 825 V HA 0.954 5.074 4.120 0.000 0.000 0.317 825 V C 0.068 176.147 176.094 -0.024 0.000 1.136 825 V CA -0.505 61.779 62.300 -0.027 0.000 1.035 825 V CB 2.126 33.929 31.823 -0.034 0.000 1.110 825 V HN 0.607 nan 8.190 nan 0.000 0.450 826 G N 0.769 109.558 108.800 -0.018 0.000 2.645 826 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 826 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 826 G C -0.819 174.074 174.900 -0.011 0.000 1.415 826 G CA -0.285 44.805 45.100 -0.015 0.000 0.785 826 G HN 0.726 nan 8.290 nan 0.000 0.483 827 L N -0.442 120.776 121.223 -0.009 0.000 2.730 827 L HA 0.178 4.518 4.340 0.000 0.000 0.236 827 L C 1.861 178.731 176.870 0.000 0.000 1.061 827 L CA 0.370 55.207 54.840 -0.005 0.000 0.898 827 L CB 0.859 42.913 42.059 -0.008 0.000 1.270 827 L HN 0.447 nan 8.230 nan 0.000 0.500 828 V N -2.683 117.230 119.914 -0.001 0.000 3.177 828 V HA 0.463 4.583 4.120 0.000 0.000 0.342 828 V C 1.071 177.167 176.094 0.002 0.000 1.379 828 V CA -0.102 62.199 62.300 0.001 0.000 1.191 828 V CB -0.803 31.019 31.823 -0.002 0.000 1.167 828 V HN 0.143 nan 8.190 nan 0.000 0.471 829 G N 0.922 109.725 108.800 0.003 0.000 2.466 829 G HA2 0.388 4.348 3.960 0.000 0.000 0.279 829 G HA3 0.388 4.348 3.960 0.000 0.000 0.279 829 G C 0.935 175.841 174.900 0.009 0.000 1.410 829 G CA 0.188 45.290 45.100 0.004 0.000 1.065 829 G HN 0.556 nan 8.290 nan 0.000 0.547 830 G N -0.411 108.394 108.800 0.009 0.000 2.605 830 G HA2 0.192 4.152 3.960 0.000 0.000 0.215 830 G HA3 0.192 4.152 3.960 0.000 0.000 0.215 830 G C 1.884 176.801 174.900 0.028 0.000 1.279 830 G CA 1.565 46.672 45.100 0.013 0.000 0.831 830 G HN 1.036 nan 8.290 nan 0.000 0.560 831 A N -0.053 122.791 122.820 0.039 0.000 2.239 831 A HA 0.192 4.512 4.320 0.000 0.000 0.209 831 A C 2.310 179.947 177.584 0.088 0.000 1.171 831 A CA 1.996 54.077 52.037 0.073 0.000 0.768 831 A CB -0.533 18.520 19.000 0.089 0.000 0.790 831 A HN 0.332 nan 8.150 nan 0.000 0.478 832 T N -0.658 113.930 114.554 0.057 0.000 2.896 832 T HA -0.039 4.311 4.350 0.000 0.000 0.263 832 T C 1.891 176.623 174.700 0.054 0.000 1.050 832 T CA 1.606 63.737 62.100 0.051 0.000 1.140 832 T CB -0.033 68.852 68.868 0.028 0.000 0.877 832 T HN 0.374 nan 8.240 nan 0.000 0.457 833 K N 0.638 121.065 120.400 0.043 0.000 2.361 833 K HA 0.164 4.484 4.320 0.000 0.000 0.196 833 K C 2.096 178.721 176.600 0.043 0.000 1.039 833 K CA 0.583 56.892 56.287 0.036 0.000 1.001 833 K CB -0.086 32.426 32.500 0.021 0.000 0.795 833 K HN 0.221 nan 8.250 nan 0.000 0.495 834 T N -0.765 113.823 114.554 0.057 0.000 2.983 834 T HA -0.010 4.340 4.350 0.000 0.000 0.250 834 T C 0.277 175.017 174.700 0.067 0.000 1.037 834 T CA 0.323 62.452 62.100 0.048 0.000 1.142 834 T CB -0.248 68.644 68.868 0.041 0.000 0.876 834 T HN 0.146 nan 8.240 nan 0.000 0.455 835 H N 3.037 122.121 119.070 0.024 0.000 2.878 835 H HA 0.167 4.723 4.556 0.000 0.000 0.290 835 H C -1.987 173.353 175.328 0.020 0.000 1.065 835 H CA -2.416 53.649 56.048 0.029 0.000 1.477 835 H CB 1.447 31.237 29.762 0.047 0.000 1.484 835 H HN -0.029 nan 8.280 nan 0.000 0.504 836 P HA -0.169 nan 4.420 nan 0.000 0.216 836 P C 1.675 179.090 177.300 0.193 0.000 1.153 836 P CA 1.194 64.378 63.100 0.139 0.000 0.858 836 P CB 0.334 32.056 31.700 0.037 0.000 0.789 837 L N -1.662 119.783 121.223 0.369 0.000 2.179 837 L HA -0.043 4.297 4.340 0.000 0.000 0.208 837 L C 2.459 179.355 176.870 0.043 0.000 1.096 837 L CA 1.086 55.991 54.840 0.107 0.000 0.779 837 L CB -1.062 41.011 42.059 0.025 0.000 0.922 837 L HN -0.059 nan 8.230 nan 0.000 0.443 838 A N -0.160 122.664 122.820 0.008 0.000 1.908 838 A HA -0.292 4.028 4.320 0.000 0.000 0.218 838 A C 2.216 179.827 177.584 0.045 0.000 1.181 838 A CA 1.902 53.939 52.037 0.001 0.000 0.627 838 A CB -0.469 18.543 19.000 0.019 0.000 0.818 838 A HN 0.358 nan 8.150 nan 0.000 0.445 839 Q N -0.801 119.038 119.800 0.065 0.000 2.084 839 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 839 Q C 1.908 177.929 176.000 0.036 0.000 0.978 839 Q CA 1.673 57.503 55.803 0.045 0.000 0.844 839 Q CB -0.442 28.323 28.738 0.045 0.000 0.898 839 Q HN 0.564 nan 8.270 nan 0.000 0.426 840 L N -0.275 120.972 121.223 0.040 0.000 2.131 840 L HA -0.085 4.255 4.340 0.000 0.000 0.210 840 L C 1.939 178.844 176.870 0.058 0.000 1.092 840 L CA 1.829 56.688 54.840 0.031 0.000 0.759 840 L CB -0.676 41.387 42.059 0.007 0.000 0.903 840 L HN 0.101 nan 8.230 nan 0.000 0.435 841 S N -0.322 115.431 115.700 0.087 0.000 2.382 841 S HA -0.128 4.342 4.470 0.000 0.000 0.228 841 S C 1.889 176.514 174.600 0.042 0.000 1.027 841 S CA 1.685 59.950 58.200 0.108 0.000 0.991 841 S CB -0.442 62.823 63.200 0.109 0.000 0.823 841 S HN 0.492 nan 8.310 nan 0.000 0.469 842 L N 0.803 122.041 121.223 0.024 0.000 2.141 842 L HA -0.009 4.331 4.340 0.000 0.000 0.209 842 L C 2.664 179.536 176.870 0.004 0.000 1.094 842 L CA 1.018 55.861 54.840 0.004 0.000 0.763 842 L CB -0.404 41.657 42.059 0.003 0.000 0.908 842 L HN 0.225 nan 8.230 nan 0.000 0.437 843 R N 0.791 121.299 120.500 0.012 0.000 2.092 843 R HA -0.120 4.220 4.340 0.000 0.000 0.231 843 R C 2.254 178.558 176.300 0.007 0.000 1.119 843 R CA 1.278 57.382 56.100 0.007 0.000 0.970 843 R CB -0.112 30.193 30.300 0.008 0.000 0.864 843 R HN 0.306 nan 8.270 nan 0.000 0.440 844 I N 0.539 121.120 120.570 0.019 0.000 2.353 844 I HA -0.254 3.916 4.170 0.000 0.000 0.248 844 I C 1.998 178.114 176.117 -0.003 0.000 1.119 844 I CA 0.948 62.259 61.300 0.018 0.000 1.417 844 I CB -0.098 37.932 38.000 0.050 0.000 1.078 844 I HN 0.234 nan 8.210 nan 0.000 0.421 845 L N 0.430 121.647 121.223 -0.011 0.000 2.093 845 L HA -0.038 4.302 4.340 0.000 0.000 0.208 845 L C 1.749 178.603 176.870 -0.026 0.000 1.085 845 L CA 1.121 55.942 54.840 -0.032 0.000 0.755 845 L CB -0.775 41.257 42.059 -0.045 0.000 0.904 845 L HN 0.510 nan 8.230 nan 0.000 0.435 846 G N 0.366 109.156 108.800 -0.017 0.000 2.143 846 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 846 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 846 G C 0.343 175.233 174.900 -0.018 0.000 0.991 846 G CA 0.255 45.346 45.100 -0.015 0.000 0.689 846 G HN 0.297 nan 8.290 nan 0.000 0.522 847 V N -2.771 117.129 119.914 -0.022 0.000 2.686 847 V HA 0.713 4.833 4.120 0.000 0.000 0.295 847 V C 1.170 177.253 176.094 -0.018 0.000 1.055 847 V CA -0.044 62.241 62.300 -0.025 0.000 1.050 847 V CB 1.591 33.394 31.823 -0.033 0.000 0.984 847 V HN 0.043 nan 8.190 nan 0.000 0.482 848 K N 1.868 122.257 120.400 -0.018 0.000 2.365 848 K HA 0.210 4.530 4.320 0.000 0.000 0.195 848 K C 0.799 177.390 176.600 -0.015 0.000 1.079 848 K CA 1.030 57.309 56.287 -0.014 0.000 0.979 848 K CB 0.646 33.139 32.500 -0.012 0.000 0.929 848 K HN 1.001 nan 8.250 nan 0.000 0.523 849 T N -3.304 111.238 114.554 -0.019 0.000 2.916 849 T HA 0.621 4.971 4.350 0.000 0.000 0.292 849 T C 1.105 175.789 174.700 -0.026 0.000 1.064 849 T CA -0.353 61.735 62.100 -0.021 0.000 1.011 849 T CB 2.076 70.932 68.868 -0.021 0.000 1.152 849 T HN -0.078 nan 8.240 nan 0.000 0.510 850 A N 0.485 123.289 122.820 -0.026 0.000 1.902 850 A HA -0.066 4.254 4.320 0.000 0.000 0.217 850 A C 2.233 179.794 177.584 -0.039 0.000 1.181 850 A CA 1.100 53.118 52.037 -0.031 0.000 0.623 850 A CB -0.917 18.066 19.000 -0.030 0.000 0.818 850 A HN 0.734 nan 8.150 nan 0.000 0.443 851 Q N -0.210 119.567 119.800 -0.037 0.000 2.234 851 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 851 Q C 2.207 178.182 176.000 -0.043 0.000 0.980 851 Q CA 1.479 57.257 55.803 -0.041 0.000 0.869 851 Q CB -0.894 27.822 28.738 -0.036 0.000 0.912 851 Q HN 0.688 nan 8.270 nan 0.000 0.436 852 A N 0.356 123.152 122.820 -0.039 0.000 1.929 852 A HA -0.101 4.219 4.320 0.000 0.000 0.216 852 A C 2.054 179.605 177.584 -0.055 0.000 1.176 852 A CA 1.000 53.012 52.037 -0.041 0.000 0.628 852 A CB -0.431 18.549 19.000 -0.033 0.000 0.816 852 A HN 0.326 nan 8.150 nan 0.000 0.444 853 L N -0.214 120.975 121.223 -0.056 0.000 2.072 853 L HA 0.045 4.385 4.340 0.000 0.000 0.205 853 L C 2.639 179.459 176.870 -0.082 0.000 1.079 853 L CA 2.043 56.842 54.840 -0.069 0.000 0.752 853 L CB -0.968 41.058 42.059 -0.056 0.000 0.906 853 L HN 0.325 nan 8.230 nan 0.000 0.436 854 A N -0.664 122.113 122.820 -0.071 0.000 1.883 854 A HA -0.246 4.074 4.320 0.000 0.000 0.217 854 A C 2.162 179.694 177.584 -0.087 0.000 1.186 854 A CA 1.885 53.876 52.037 -0.077 0.000 0.624 854 A CB -0.699 18.260 19.000 -0.069 0.000 0.822 854 A HN 0.597 nan 8.150 nan 0.000 0.444 855 E N -0.428 119.727 120.200 -0.076 0.000 2.118 855 E HA -0.186 4.164 4.350 0.000 0.000 0.195 855 E C 1.877 178.413 176.600 -0.108 0.000 0.992 855 E CA 1.359 57.715 56.400 -0.073 0.000 0.804 855 E CB -0.313 29.357 29.700 -0.050 0.000 0.741 855 E HN 0.733 nan 8.360 nan 0.000 0.458 856 I N 0.868 121.357 120.570 -0.135 0.000 2.252 856 I HA -0.226 3.944 4.170 0.000 0.000 0.245 856 I C 2.580 178.538 176.117 -0.264 0.000 1.102 856 I CA 0.703 61.873 61.300 -0.216 0.000 1.385 856 I CB -0.350 37.521 38.000 -0.215 0.000 1.064 856 I HN 0.072 nan 8.210 nan 0.000 0.414 857 A N 1.100 123.804 122.820 -0.193 0.000 1.873 857 A HA -0.221 4.099 4.320 0.000 0.000 0.218 857 A C 2.393 179.878 177.584 -0.165 0.000 1.193 857 A CA 2.566 54.497 52.037 -0.176 0.000 0.629 857 A CB -1.217 17.711 19.000 -0.120 0.000 0.826 857 A HN 0.374 nan 8.150 nan 0.000 0.447 858 V N -2.646 117.189 119.914 -0.132 0.000 2.809 858 V HA 0.074 4.194 4.120 0.000 0.000 0.256 858 V C 2.459 178.487 176.094 -0.110 0.000 1.080 858 V CA 1.534 63.775 62.300 -0.099 0.000 1.102 858 V CB -1.453 30.328 31.823 -0.070 0.000 0.705 858 V HN 0.541 nan 8.190 nan 0.000 0.475 859 A N 0.887 123.593 122.820 -0.191 0.000 1.873 859 A HA -0.064 4.256 4.320 0.000 0.000 0.215 859 A C 2.363 179.710 177.584 -0.394 0.000 1.186 859 A CA 2.155 54.001 52.037 -0.318 0.000 0.616 859 A CB -0.864 17.861 19.000 -0.458 0.000 0.823 859 A HN 0.436 nan 8.150 nan 0.000 0.442 860 V N 0.114 119.770 119.914 -0.431 0.000 2.343 860 V HA -0.184 3.936 4.120 0.000 0.000 0.247 860 V C 2.816 178.868 176.094 -0.070 0.000 1.051 860 V CA 1.909 64.017 62.300 -0.319 0.000 1.036 860 V CB -1.615 29.961 31.823 -0.412 0.000 0.654 860 V HN 0.608 nan 8.190 nan 0.000 0.451 861 G N 0.158 108.912 108.800 -0.077 0.000 2.459 861 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 861 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 861 G C 1.579 176.518 174.900 0.064 0.000 1.183 861 G CA 1.257 46.351 45.100 -0.010 0.000 0.776 861 G HN 0.428 nan 8.290 nan 0.000 0.552 862 L N 1.566 122.842 121.223 0.087 0.000 2.043 862 L HA 0.015 4.355 4.340 0.000 0.000 0.212 862 L C 3.064 180.130 176.870 0.326 0.000 1.075 862 L CA 2.306 57.268 54.840 0.204 0.000 0.752 862 L CB -0.891 41.296 42.059 0.213 0.000 0.891 862 L HN 0.268 nan 8.230 nan 0.000 0.432 863 A N -1.213 121.801 122.820 0.324 0.000 1.877 863 A HA -0.282 4.038 4.320 0.000 0.000 0.216 863 A C 2.269 179.985 177.584 0.219 0.000 1.186 863 A CA 1.727 53.983 52.037 0.366 0.000 0.620 863 A CB -0.788 18.449 19.000 0.395 0.000 0.822 863 A HN 0.562 nan 8.150 nan 0.000 0.443 864 Q N 0.566 120.464 119.800 0.163 0.000 2.112 864 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 864 Q C 1.941 177.980 176.000 0.065 0.000 0.987 864 Q CA 2.305 58.167 55.803 0.098 0.000 0.858 864 Q CB -0.539 28.235 28.738 0.061 0.000 0.905 864 Q HN 0.804 nan 8.270 nan 0.000 0.420 865 N N -0.824 117.927 118.700 0.084 0.000 2.142 865 N HA -0.156 4.584 4.740 0.000 0.000 0.186 865 N C 1.742 177.254 175.510 0.002 0.000 1.023 865 N CA 1.127 54.195 53.050 0.030 0.000 0.852 865 N CB -0.072 38.463 38.487 0.080 0.000 0.998 865 N HN 0.320 nan 8.380 nan 0.000 0.424 866 L N 1.494 122.770 121.223 0.088 0.000 2.017 866 L HA 0.011 4.351 4.340 0.000 0.000 0.208 866 L C 2.301 179.089 176.870 -0.138 0.000 1.073 866 L CA 2.163 56.922 54.840 -0.136 0.000 0.745 866 L CB -1.299 40.779 42.059 0.031 0.000 0.894 866 L HN 0.176 nan 8.230 nan 0.000 0.432 867 G N -0.860 107.922 108.800 -0.030 0.000 2.491 867 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 867 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 867 G C 1.616 176.499 174.900 -0.028 0.000 1.180 867 G CA 1.250 46.343 45.100 -0.011 0.000 0.774 867 G HN 0.698 nan 8.290 nan 0.000 0.562 868 A N 0.423 123.225 122.820 -0.031 0.000 1.883 868 A HA -0.023 4.297 4.320 0.000 0.000 0.217 868 A C 2.504 180.053 177.584 -0.059 0.000 1.186 868 A CA 2.034 54.050 52.037 -0.034 0.000 0.624 868 A CB -0.394 18.586 19.000 -0.034 0.000 0.822 868 A HN 0.400 nan 8.150 nan 0.000 0.444 869 M N -1.569 117.966 119.600 -0.108 0.000 2.159 869 M HA -0.135 4.346 4.480 0.000 0.000 0.263 869 M C 2.404 178.620 176.300 -0.140 0.000 1.063 869 M CA 1.712 56.935 55.300 -0.128 0.000 1.110 869 M CB -0.266 32.190 32.600 -0.240 0.000 1.374 869 M HN 0.484 nan 8.290 nan 0.000 0.411 870 R N 0.443 120.848 120.500 -0.159 0.000 2.073 870 R HA -0.142 4.198 4.340 0.000 0.000 0.234 870 R C 2.163 178.399 176.300 -0.107 0.000 1.134 870 R CA 1.702 57.718 56.100 -0.140 0.000 0.952 870 R CB -0.268 29.961 30.300 -0.119 0.000 0.850 870 R HN 0.361 nan 8.270 nan 0.000 0.433 871 A N 1.213 123.993 122.820 -0.067 0.000 1.858 871 A HA -0.153 4.167 4.320 0.000 0.000 0.216 871 A C 2.236 179.779 177.584 -0.069 0.000 1.190 871 A CA 1.325 53.330 52.037 -0.053 0.000 0.617 871 A CB -0.706 18.281 19.000 -0.021 0.000 0.827 871 A HN 0.351 nan 8.150 nan 0.000 0.443 872 L N -0.918 120.274 121.223 -0.051 0.000 2.127 872 L HA -0.217 4.123 4.340 0.000 0.000 0.211 872 L C 2.979 179.812 176.870 -0.062 0.000 1.089 872 L CA 1.066 55.886 54.840 -0.032 0.000 0.757 872 L CB -0.431 41.629 42.059 0.003 0.000 0.899 872 L HN 0.480 nan 8.230 nan 0.000 0.434 873 A N -1.293 121.466 122.820 -0.102 0.000 1.975 873 A HA -0.141 4.179 4.320 0.000 0.000 0.215 873 A C 2.371 179.769 177.584 -0.309 0.000 1.170 873 A CA 1.766 53.717 52.037 -0.144 0.000 0.656 873 A CB -0.537 18.386 19.000 -0.129 0.000 0.821 873 A HN 0.353 nan 8.150 nan 0.000 0.449 874 T N -1.854 112.487 114.554 -0.356 0.000 2.668 874 T HA 0.040 4.390 4.350 0.000 0.000 0.258 874 T C 0.750 175.100 174.700 -0.582 0.000 1.051 874 T CA 1.654 63.375 62.100 -0.632 0.000 1.155 874 T CB -0.085 68.565 68.868 -0.363 0.000 0.864 874 T HN 0.494 nan 8.240 nan 0.000 0.413 875 E N 0.000 120.059 120.200 -0.235 0.000 2.725 875 E HA 0.000 4.350 4.350 0.000 0.000 0.291 875 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 875 E CB 0.000 29.706 29.700 0.010 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440