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 1r31_1_B DATA FIRST_RESID 503 DATA SEQUENCE LDSRLPAFRN LSPAARLDHI GQLLGLSHDD VSLLANAGAL PMDIANGMIE DATA SEQUENCE NVIGTFELPY AVASNFQING RDVLVPLVVE EPSIVAAASY MAKLARANGG DATA SEQUENCE FTTSSSAPLM HAQVQIVGIQ DPLNARLSLL RRKDEIIELA NRKDQLLNSL DATA SEQUENCE GGGCRDIEVH TFADTPRGPM LVAHLIVDVR DAMGANTVNT MAEAVAPLME DATA SEQUENCE AITGGQVRLR ILSNLADLRL ARAQVRITPQ QLETAEFSGE AVIEGILDAY DATA SEQUENCE AFAAVDPYRA ATHNKGIMNG IDPLIVATGN DWRAVEAGAH AYACRSGHYG DATA SEQUENCE SLTTWEKDNN GHLVGTLEMP MPVGLVGGAT KTHPLAQLSL RILGVKTAQA DATA SEQUENCE LAEIAVAVGL AQNLGAMRAL ATEGI 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 503 L HA 0.000 nan 4.340 nan 0.000 0.249 503 L C 0.000 176.879 176.870 0.015 0.000 1.165 503 L CA 0.000 54.849 54.840 0.015 0.000 0.813 503 L CB 0.000 42.069 42.059 0.016 0.000 0.961 504 D N 1.782 122.189 120.400 0.012 0.000 2.440 504 D HA 0.392 5.032 4.640 0.000 0.000 0.239 504 D C 0.439 176.736 176.300 -0.004 0.000 1.084 504 D CA 0.388 54.393 54.000 0.009 0.000 0.843 504 D CB 1.860 42.667 40.800 0.012 0.000 1.097 504 D HN 0.631 nan 8.370 nan 0.000 0.531 505 S N 3.128 118.827 115.700 -0.002 0.000 2.593 505 S HA 0.107 4.577 4.470 0.000 0.000 0.217 505 S C 0.800 175.372 174.600 -0.048 0.000 0.966 505 S CA -0.322 57.865 58.200 -0.021 0.000 0.914 505 S CB 0.027 63.242 63.200 0.026 0.000 0.776 505 S HN 0.337 nan 8.310 nan 0.000 0.523 506 R N 1.546 122.026 120.500 -0.033 0.000 2.288 506 R HA 0.337 4.677 4.340 0.000 0.000 0.330 506 R C -0.776 175.486 176.300 -0.064 0.000 1.069 506 R CA -0.011 56.068 56.100 -0.035 0.000 0.941 506 R CB 0.305 30.598 30.300 -0.011 0.000 0.998 506 R HN 0.383 nan 8.270 nan 0.000 0.452 507 L N 6.061 127.216 121.223 -0.114 0.000 2.417 507 L HA 0.313 4.653 4.340 0.000 0.000 0.258 507 L C -2.101 174.759 176.870 -0.016 0.000 1.088 507 L CA -2.193 52.550 54.840 -0.162 0.000 0.975 507 L CB 0.747 42.476 42.059 -0.549 0.000 1.341 507 L HN 0.258 nan 8.230 nan 0.000 0.431 508 P HA -0.035 nan 4.420 nan 0.000 0.262 508 P C 0.762 178.089 177.300 0.044 0.000 1.182 508 P CA 0.420 63.538 63.100 0.028 0.000 0.761 508 P CB 0.891 32.608 31.700 0.028 0.000 0.795 509 A N 2.642 125.491 122.820 0.048 0.000 2.910 509 A HA -0.304 4.016 4.320 0.000 0.000 0.267 509 A C 1.361 178.981 177.584 0.059 0.000 1.310 509 A CA 1.143 53.203 52.037 0.038 0.000 0.934 509 A CB -2.854 16.157 19.000 0.018 0.000 1.057 509 A HN 0.515 nan 8.150 nan 0.000 0.742 510 F N 1.397 121.294 119.950 -0.089 0.000 2.115 510 F HA -0.273 4.254 4.527 0.000 0.000 0.300 510 F C 2.378 178.143 175.800 -0.059 0.000 1.092 510 F CA 2.476 60.415 58.000 -0.102 0.000 1.245 510 F CB -0.262 38.691 39.000 -0.079 0.000 0.995 510 F HN 0.620 nan 8.300 nan 0.000 0.481 511 R N -0.206 120.309 120.500 0.026 0.000 2.328 511 R HA -0.074 4.266 4.340 0.000 0.000 0.207 511 R C 1.014 177.257 176.300 -0.095 0.000 1.056 511 R CA 1.452 57.515 56.100 -0.061 0.000 1.016 511 R CB -0.713 29.590 30.300 0.005 0.000 0.872 511 R HN 0.299 nan 8.270 nan 0.000 0.471 512 N N 0.167 118.814 118.700 -0.087 0.000 2.322 512 N HA 0.080 4.820 4.740 0.000 0.000 0.181 512 N C -0.194 175.261 175.510 -0.092 0.000 1.088 512 N CA 0.049 53.055 53.050 -0.072 0.000 0.885 512 N CB 0.285 38.749 38.487 -0.038 0.000 1.013 512 N HN 0.051 nan 8.380 nan 0.000 0.472 513 L N 1.428 122.566 121.223 -0.142 0.000 2.464 513 L HA 0.123 4.463 4.340 0.000 0.000 0.264 513 L C 1.277 178.059 176.870 -0.148 0.000 1.199 513 L CA -0.158 54.603 54.840 -0.131 0.000 0.818 513 L CB 0.346 42.309 42.059 -0.160 0.000 1.102 513 L HN 0.049 nan 8.230 nan 0.000 0.473 514 S N 1.110 116.757 115.700 -0.089 0.000 2.614 514 S HA 0.321 4.791 4.470 0.000 0.000 0.265 514 S C -1.894 172.648 174.600 -0.096 0.000 1.303 514 S CA -0.889 57.265 58.200 -0.077 0.000 1.000 514 S CB 0.588 63.765 63.200 -0.038 0.000 0.935 514 S HN 0.496 nan 8.310 nan 0.000 0.551 515 P HA -0.066 nan 4.420 nan 0.000 0.215 515 P C 1.613 178.898 177.300 -0.025 0.000 1.153 515 P CA 2.001 65.063 63.100 -0.064 0.000 0.853 515 P CB -0.257 31.421 31.700 -0.036 0.000 0.788 516 A N -0.138 122.676 122.820 -0.010 0.000 1.902 516 A HA -0.123 4.197 4.320 0.000 0.000 0.217 516 A C 2.314 179.922 177.584 0.040 0.000 1.181 516 A CA 2.136 54.182 52.037 0.015 0.000 0.623 516 A CB -1.605 17.403 19.000 0.012 0.000 0.818 516 A HN 0.196 nan 8.150 nan 0.000 0.443 517 A N -0.293 122.547 122.820 0.034 0.000 1.930 517 A HA -0.125 4.195 4.320 0.000 0.000 0.217 517 A C 2.237 179.911 177.584 0.151 0.000 1.175 517 A CA 1.429 53.520 52.037 0.090 0.000 0.627 517 A CB -0.430 18.613 19.000 0.073 0.000 0.815 517 A HN 0.551 nan 8.150 nan 0.000 0.443 518 R N -1.109 119.410 120.500 0.033 0.000 2.073 518 R HA -0.122 4.218 4.340 0.000 0.000 0.234 518 R C 2.138 178.591 176.300 0.257 0.000 1.134 518 R CA 1.466 57.599 56.100 0.056 0.000 0.952 518 R CB -0.645 29.447 30.300 -0.346 0.000 0.850 518 R HN 0.479 nan 8.270 nan 0.000 0.433 519 L N 1.599 122.912 121.223 0.150 0.000 1.989 519 L HA -0.216 4.124 4.340 0.000 0.000 0.211 519 L C 1.762 178.724 176.870 0.154 0.000 1.071 519 L CA 1.940 56.870 54.840 0.149 0.000 0.749 519 L CB -0.682 41.426 42.059 0.082 0.000 0.890 519 L HN 0.154 nan 8.230 nan 0.000 0.431 520 D N -1.458 119.023 120.400 0.135 0.000 2.116 520 D HA -0.258 4.382 4.640 0.000 0.000 0.193 520 D C 2.034 178.408 176.300 0.123 0.000 0.998 520 D CA 1.432 55.496 54.000 0.106 0.000 0.836 520 D CB -0.091 40.757 40.800 0.080 0.000 0.951 520 D HN 0.531 nan 8.370 nan 0.000 0.449 521 H N 0.396 119.537 119.070 0.119 0.000 2.265 521 H HA -0.148 4.408 4.556 0.000 0.000 0.295 521 H C 2.354 177.744 175.328 0.104 0.000 1.084 521 H CA 1.054 57.180 56.048 0.129 0.000 1.261 521 H CB -0.077 29.816 29.762 0.218 0.000 1.360 521 H HN 0.156 nan 8.280 nan 0.000 0.487 522 I N 0.259 121.003 120.570 0.290 0.000 2.194 522 I HA -0.200 3.970 4.170 0.000 0.000 0.246 522 I C 2.818 179.002 176.117 0.112 0.000 1.093 522 I CA 1.362 62.767 61.300 0.176 0.000 1.355 522 I CB -1.642 36.473 38.000 0.192 0.000 1.046 522 I HN 0.290 nan 8.210 nan 0.000 0.413 523 G N -0.078 108.783 108.800 0.102 0.000 2.432 523 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 523 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 523 G C 1.579 176.507 174.900 0.047 0.000 1.135 523 G CA 0.983 46.123 45.100 0.066 0.000 0.767 523 G HN 0.397 nan 8.290 nan 0.000 0.550 524 Q N 0.299 120.121 119.800 0.037 0.000 1.965 524 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 524 Q C 2.484 178.496 176.000 0.019 0.000 0.981 524 Q CA 1.189 56.997 55.803 0.008 0.000 0.834 524 Q CB -0.665 28.047 28.738 -0.044 0.000 0.900 524 Q HN 0.415 nan 8.270 nan 0.000 0.426 525 L N -0.255 120.990 121.223 0.035 0.000 2.043 525 L HA -0.201 4.139 4.340 0.000 0.000 0.212 525 L C 2.163 179.050 176.870 0.029 0.000 1.075 525 L CA 1.222 56.084 54.840 0.036 0.000 0.752 525 L CB -0.269 41.819 42.059 0.048 0.000 0.891 525 L HN 0.345 nan 8.230 nan 0.000 0.432 526 L N -1.284 119.959 121.223 0.034 0.000 2.529 526 L HA 0.180 4.520 4.340 0.000 0.000 0.223 526 L C 1.276 178.162 176.870 0.027 0.000 1.113 526 L CA 0.444 55.302 54.840 0.030 0.000 0.861 526 L CB -0.312 41.768 42.059 0.035 0.000 1.012 526 L HN 0.439 nan 8.230 nan 0.000 0.461 527 G N 1.541 110.357 108.800 0.028 0.000 2.256 527 G HA2 -0.260 3.700 3.960 0.000 0.000 0.272 527 G HA3 -0.260 3.700 3.960 0.000 0.000 0.272 527 G C 0.092 175.009 174.900 0.029 0.000 1.076 527 G CA -0.203 44.912 45.100 0.025 0.000 0.882 527 G HN 0.200 nan 8.290 nan 0.000 0.497 528 L N 0.869 122.113 121.223 0.034 0.000 2.439 528 L HA 0.400 4.740 4.340 0.000 0.000 0.269 528 L C 1.627 178.520 176.870 0.038 0.000 1.179 528 L CA 0.112 54.972 54.840 0.033 0.000 0.828 528 L CB 0.762 42.842 42.059 0.035 0.000 1.106 528 L HN 0.544 nan 8.230 nan 0.000 0.467 529 S N -0.359 115.363 115.700 0.036 0.000 2.634 529 S HA 0.011 4.481 4.470 0.000 0.000 0.261 529 S C 0.916 175.559 174.600 0.073 0.000 1.271 529 S CA -0.278 57.955 58.200 0.055 0.000 0.985 529 S CB 0.791 64.019 63.200 0.048 0.000 0.968 529 S HN 0.722 nan 8.310 nan 0.000 0.568 530 H N 0.674 119.747 119.070 0.006 0.000 2.293 530 H HA -0.075 4.481 4.556 0.000 0.000 0.300 530 H C 1.268 176.598 175.328 0.003 0.000 1.082 530 H CA 2.552 58.603 56.048 0.005 0.000 1.308 530 H CB -0.719 29.044 29.762 0.003 0.000 1.375 530 H HN 0.704 nan 8.280 nan 0.000 0.495 531 D N 0.359 120.690 120.400 -0.116 0.000 2.116 531 D HA -0.160 4.480 4.640 0.000 0.000 0.193 531 D C 1.838 178.054 176.300 -0.139 0.000 0.998 531 D CA 1.512 55.417 54.000 -0.159 0.000 0.836 531 D CB -0.525 40.253 40.800 -0.036 0.000 0.951 531 D HN 0.471 nan 8.370 nan 0.000 0.449 532 D N -0.106 120.251 120.400 -0.072 0.000 2.103 532 D HA -0.120 4.520 4.640 0.000 0.000 0.190 532 D C 2.271 178.527 176.300 -0.074 0.000 0.997 532 D CA 0.659 54.628 54.000 -0.052 0.000 0.833 532 D CB -0.427 40.365 40.800 -0.014 0.000 0.961 532 D HN 0.036 nan 8.370 nan 0.000 0.447 533 V N 0.643 120.512 119.914 -0.075 0.000 2.469 533 V HA -0.228 3.892 4.120 0.000 0.000 0.251 533 V C 2.424 178.451 176.094 -0.111 0.000 1.064 533 V CA 1.721 63.981 62.300 -0.066 0.000 1.066 533 V CB -0.519 31.286 31.823 -0.029 0.000 0.667 533 V HN 0.135 nan 8.190 nan 0.000 0.461 534 S N -0.052 115.530 115.700 -0.197 0.000 2.399 534 S HA -0.087 4.383 4.470 0.000 0.000 0.231 534 S C 1.852 176.380 174.600 -0.121 0.000 1.022 534 S CA 1.248 59.333 58.200 -0.191 0.000 0.983 534 S CB -0.343 62.685 63.200 -0.287 0.000 0.803 534 S HN 0.511 nan 8.310 nan 0.000 0.480 535 L N 0.494 121.650 121.223 -0.110 0.000 2.191 535 L HA -0.061 4.279 4.340 0.000 0.000 0.212 535 L C 1.948 178.754 176.870 -0.108 0.000 1.103 535 L CA 1.054 55.838 54.840 -0.092 0.000 0.769 535 L CB -0.342 41.668 42.059 -0.082 0.000 0.908 535 L HN 0.316 nan 8.230 nan 0.000 0.438 536 L N -1.438 119.715 121.223 -0.117 0.000 2.408 536 L HA 0.126 4.466 4.340 0.000 0.000 0.215 536 L C 2.519 179.344 176.870 -0.075 0.000 1.081 536 L CA 0.343 55.105 54.840 -0.129 0.000 0.840 536 L CB -0.239 41.733 42.059 -0.146 0.000 1.002 536 L HN 0.102 nan 8.230 nan 0.000 0.468 537 A N -0.413 122.371 122.820 -0.060 0.000 2.167 537 A HA 0.029 4.349 4.320 0.000 0.000 0.214 537 A C 0.604 178.167 177.584 -0.036 0.000 1.151 537 A CA 0.605 52.620 52.037 -0.038 0.000 0.735 537 A CB -0.250 18.731 19.000 -0.031 0.000 0.802 537 A HN 0.359 nan 8.150 nan 0.000 0.467 538 N N -0.684 117.989 118.700 -0.045 0.000 2.225 538 N HA 0.511 5.251 4.740 0.000 0.000 0.298 538 N C -0.687 174.800 175.510 -0.038 0.000 1.076 538 N CA -0.087 52.941 53.050 -0.037 0.000 0.792 538 N CB 1.978 40.443 38.487 -0.036 0.000 1.498 538 N HN 0.167 nan 8.380 nan 0.000 0.474 539 A N 0.034 122.836 122.820 -0.030 0.000 2.407 539 A HA 0.565 4.885 4.320 0.000 0.000 0.248 539 A C 1.155 178.723 177.584 -0.026 0.000 1.082 539 A CA 0.680 52.701 52.037 -0.028 0.000 0.785 539 A CB -0.211 18.773 19.000 -0.026 0.000 1.020 539 A HN 0.986 nan 8.150 nan 0.000 0.489 540 G N -0.335 108.452 108.800 -0.022 0.000 2.140 540 G HA2 0.136 4.096 3.960 0.000 0.000 0.211 540 G HA3 0.136 4.096 3.960 0.000 0.000 0.211 540 G C 0.855 175.735 174.900 -0.033 0.000 1.013 540 G CA 0.690 45.775 45.100 -0.024 0.000 0.705 540 G HN 1.932 nan 8.290 nan 0.000 0.508 541 A N -0.961 121.842 122.820 -0.030 0.000 2.070 541 A HA 0.364 4.684 4.320 0.000 0.000 0.220 541 A C 1.394 178.934 177.584 -0.074 0.000 1.159 541 A CA 1.648 53.663 52.037 -0.036 0.000 0.656 541 A CB 0.049 19.041 19.000 -0.013 0.000 0.800 541 A HN 1.423 nan 8.150 nan 0.000 0.453 542 L N 2.223 123.380 121.223 -0.111 0.000 2.287 542 L HA 0.375 4.715 4.340 0.000 0.000 0.280 542 L C -2.262 174.535 176.870 -0.121 0.000 1.055 542 L CA -2.459 52.246 54.840 -0.224 0.000 0.863 542 L CB 0.775 42.629 42.059 -0.341 0.000 1.245 542 L HN 0.019 nan 8.230 nan 0.000 0.432 543 P HA 0.004 nan 4.420 nan 0.000 0.269 543 P C 0.754 178.023 177.300 -0.052 0.000 1.209 543 P CA -0.350 62.714 63.100 -0.059 0.000 0.776 543 P CB 0.770 32.441 31.700 -0.049 0.000 0.876 544 M N 2.209 121.790 119.600 -0.032 0.000 2.202 544 M HA -0.160 4.320 4.480 0.000 0.000 0.262 544 M C 1.379 177.667 176.300 -0.020 0.000 1.063 544 M CA 2.109 57.397 55.300 -0.021 0.000 1.097 544 M CB -1.691 30.902 32.600 -0.011 0.000 1.382 544 M HN 0.483 nan 8.290 nan 0.000 0.413 545 D N -0.180 120.207 120.400 -0.021 0.000 2.178 545 D HA -0.139 4.501 4.640 0.000 0.000 0.202 545 D C 1.788 178.075 176.300 -0.021 0.000 0.974 545 D CA 0.872 54.861 54.000 -0.017 0.000 0.841 545 D CB -0.181 40.610 40.800 -0.015 0.000 0.953 545 D HN 0.239 nan 8.370 nan 0.000 0.478 546 I N 1.254 121.805 120.570 -0.033 0.000 2.277 546 I HA -0.052 4.118 4.170 0.000 0.000 0.243 546 I C 2.633 178.730 176.117 -0.035 0.000 1.094 546 I CA 0.937 62.214 61.300 -0.039 0.000 1.393 546 I CB -1.340 36.620 38.000 -0.066 0.000 1.078 546 I HN 0.130 nan 8.210 nan 0.000 0.417 547 A N 1.234 124.029 122.820 -0.041 0.000 1.883 547 A HA -0.296 4.024 4.320 0.000 0.000 0.217 547 A C 2.124 179.705 177.584 -0.004 0.000 1.186 547 A CA 2.446 54.470 52.037 -0.022 0.000 0.624 547 A CB -1.126 17.864 19.000 -0.016 0.000 0.822 547 A HN 0.477 nan 8.150 nan 0.000 0.444 548 N N -0.130 118.567 118.700 -0.005 0.000 2.364 548 N HA -0.050 4.690 4.740 0.000 0.000 0.183 548 N C 1.456 176.965 175.510 -0.002 0.000 1.022 548 N CA 1.544 54.594 53.050 -0.001 0.000 0.883 548 N CB -0.374 38.112 38.487 -0.002 0.000 0.965 548 N HN 0.355 nan 8.380 nan 0.000 0.438 549 G N -0.988 107.809 108.800 -0.005 0.000 2.838 549 G HA2 0.026 3.986 3.960 0.000 0.000 0.210 549 G HA3 0.026 3.986 3.960 0.000 0.000 0.210 549 G C 1.352 176.251 174.900 -0.001 0.000 1.153 549 G CA -0.033 45.065 45.100 -0.004 0.000 0.778 549 G HN 0.252 nan 8.290 nan 0.000 0.539 550 M N 0.088 119.690 119.600 0.002 0.000 2.160 550 M HA 0.274 4.754 4.480 0.000 0.000 0.264 550 M C 1.250 177.554 176.300 0.006 0.000 1.073 550 M CA 1.070 56.375 55.300 0.009 0.000 1.142 550 M CB -0.086 32.526 32.600 0.021 0.000 1.358 550 M HN 0.307 nan 8.290 nan 0.000 0.422 551 I N -2.717 117.858 120.570 0.007 0.000 3.322 551 I HA 0.572 4.742 4.170 0.000 0.000 0.313 551 I C -1.181 174.937 176.117 0.001 0.000 1.129 551 I CA -1.222 60.079 61.300 0.002 0.000 0.963 551 I CB 1.732 39.734 38.000 0.004 0.000 1.273 551 I HN -0.151 nan 8.210 nan 0.000 0.473 552 E N 0.888 121.087 120.200 -0.002 0.000 2.250 552 E HA 0.373 4.723 4.350 0.000 0.000 0.265 552 E C -0.690 175.911 176.600 0.002 0.000 1.033 552 E CA -0.425 55.974 56.400 -0.001 0.000 0.888 552 E CB 0.298 29.995 29.700 -0.005 0.000 1.151 552 E HN 0.642 nan 8.360 nan 0.000 0.412 553 N N -0.811 117.891 118.700 0.003 0.000 2.721 553 N HA -0.155 4.585 4.740 0.000 0.000 0.249 553 N C -1.092 174.424 175.510 0.010 0.000 1.072 553 N CA 0.426 53.480 53.050 0.005 0.000 0.710 553 N CB -1.642 36.848 38.487 0.004 0.000 0.993 553 N HN 0.187 nan 8.380 nan 0.000 0.547 554 V N 1.263 121.184 119.914 0.012 0.000 2.637 554 V HA 0.111 4.231 4.120 0.000 0.000 0.296 554 V C 1.853 177.959 176.094 0.019 0.000 1.046 554 V CA 0.453 62.764 62.300 0.018 0.000 1.066 554 V CB 0.940 32.774 31.823 0.017 0.000 0.968 554 V HN 0.406 nan 8.190 nan 0.000 0.483 555 I N 1.238 121.824 120.570 0.027 0.000 4.225 555 I HA 0.750 4.920 4.170 0.000 0.000 0.327 555 I C 0.489 176.626 176.117 0.032 0.000 1.422 555 I CA 0.259 61.575 61.300 0.026 0.000 1.150 555 I CB 0.638 38.654 38.000 0.027 0.000 1.192 555 I HN 0.722 nan 8.210 nan 0.000 0.440 556 G N 1.389 110.213 108.800 0.040 0.000 2.351 556 G HA2 0.356 4.316 3.960 0.000 0.000 0.279 556 G HA3 0.356 4.316 3.960 0.000 0.000 0.279 556 G C -0.928 174.012 174.900 0.066 0.000 1.297 556 G CA 0.067 45.194 45.100 0.045 0.000 0.886 556 G HN 0.330 nan 8.290 nan 0.000 0.493 557 T N -2.402 112.199 114.554 0.079 0.000 2.907 557 T HA 0.776 5.126 4.350 0.000 0.000 0.290 557 T C -1.417 173.392 174.700 0.181 0.000 1.066 557 T CA -0.688 61.482 62.100 0.116 0.000 1.012 557 T CB 2.451 71.364 68.868 0.076 0.000 1.184 557 T HN 1.423 nan 8.240 nan 0.000 0.522 558 F N 0.480 120.456 119.950 0.042 0.000 2.539 558 F HA 0.567 5.094 4.527 0.000 0.000 0.318 558 F C -0.441 175.387 175.800 0.047 0.000 1.135 558 F CA -0.638 57.386 58.000 0.040 0.000 0.915 558 F CB 1.682 40.708 39.000 0.044 0.000 1.176 558 F HN 0.734 nan 8.300 nan 0.000 0.440 559 E N 5.833 125.886 120.200 -0.244 0.000 2.248 559 E HA 0.626 4.976 4.350 0.000 0.000 0.272 559 E C -1.184 175.355 176.600 -0.101 0.000 1.008 559 E CA -0.784 55.558 56.400 -0.096 0.000 0.856 559 E CB 2.355 31.986 29.700 -0.115 0.000 1.120 559 E HN 0.556 nan 8.360 nan 0.000 0.397 560 L N 2.247 123.500 121.223 0.051 0.000 2.393 560 L HA 0.471 4.811 4.340 0.000 0.000 0.260 560 L C -2.342 174.563 176.870 0.058 0.000 1.002 560 L CA -2.279 52.599 54.840 0.065 0.000 0.818 560 L CB 2.030 44.158 42.059 0.115 0.000 1.369 560 L HN 0.351 nan 8.230 nan 0.000 0.412 561 P HA 0.026 nan 4.420 nan 0.000 0.268 561 P C -1.640 175.722 177.300 0.102 0.000 1.205 561 P CA 0.204 63.337 63.100 0.056 0.000 0.771 561 P CB 0.185 31.899 31.700 0.022 0.000 0.858 562 Y N 2.195 122.491 120.300 -0.007 0.000 2.345 562 Y HA 0.589 5.139 4.550 0.000 0.000 0.331 562 Y C -0.445 175.461 175.900 0.011 0.000 0.959 562 Y CA -0.510 57.589 58.100 -0.002 0.000 1.204 562 Y CB 0.603 39.063 38.460 0.000 0.000 1.135 562 Y HN 0.513 nan 8.280 nan 0.000 0.477 563 A N 4.211 126.938 122.820 -0.155 0.000 2.387 563 A HA 0.902 5.222 4.320 0.000 0.000 0.298 563 A C -1.697 175.821 177.584 -0.110 0.000 1.165 563 A CA -0.794 51.214 52.037 -0.049 0.000 0.814 563 A CB 1.514 20.506 19.000 -0.013 0.000 1.357 563 A HN 0.472 nan 8.150 nan 0.000 0.443 564 V N 0.551 120.510 119.914 0.075 0.000 2.525 564 V HA 0.605 4.725 4.120 0.000 0.000 0.299 564 V C 0.368 176.536 176.094 0.122 0.000 1.034 564 V CA -0.390 61.955 62.300 0.076 0.000 0.863 564 V CB 1.171 33.091 31.823 0.162 0.000 0.999 564 V HN 1.277 nan 8.190 nan 0.000 0.423 565 A N 4.048 126.897 122.820 0.049 0.000 2.354 565 A HA 0.765 5.085 4.320 0.000 0.000 0.269 565 A C 0.561 178.232 177.584 0.144 0.000 1.109 565 A CA 0.044 52.159 52.037 0.130 0.000 0.800 565 A CB 0.598 19.683 19.000 0.142 0.000 1.045 565 A HN 1.099 nan 8.150 nan 0.000 0.489 566 S N 1.640 117.429 115.700 0.149 0.000 2.747 566 S HA 0.557 5.027 4.470 0.000 0.000 0.300 566 S C 0.465 175.129 174.600 0.106 0.000 1.121 566 S CA -0.292 57.942 58.200 0.057 0.000 0.995 566 S CB 0.937 64.106 63.200 -0.053 0.000 1.113 566 S HN 0.837 nan 8.310 nan 0.000 0.547 567 N N -1.390 117.331 118.700 0.035 0.000 2.936 567 N HA -0.158 4.582 4.740 0.000 0.000 0.236 567 N C -0.936 174.549 175.510 -0.042 0.000 0.930 567 N CA 0.862 53.902 53.050 -0.016 0.000 0.966 567 N CB -1.650 36.803 38.487 -0.057 0.000 1.090 567 N HN 0.632 nan 8.380 nan 0.000 0.592 568 F N 1.515 121.494 119.950 0.049 0.000 2.518 568 F HA 0.225 4.752 4.527 0.000 0.000 0.359 568 F C 1.150 176.996 175.800 0.076 0.000 1.118 568 F CA 0.671 58.718 58.000 0.077 0.000 1.287 568 F CB 0.659 39.650 39.000 -0.015 0.000 1.132 568 F HN -0.071 nan 8.300 nan 0.000 0.587 569 Q N 3.826 123.806 119.800 0.300 0.000 2.269 569 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 569 Q C -1.729 174.440 176.000 0.280 0.000 0.983 569 Q CA -0.562 55.372 55.803 0.218 0.000 0.777 569 Q CB 1.382 30.196 28.738 0.126 0.000 1.273 569 Q HN 0.410 nan 8.270 nan 0.000 0.440 570 I N 4.138 124.819 120.570 0.184 0.000 2.382 570 I HA 0.275 4.445 4.170 0.000 0.000 0.286 570 I C -0.200 175.977 176.117 0.100 0.000 1.002 570 I CA -0.514 60.880 61.300 0.155 0.000 1.135 570 I CB 1.252 39.308 38.000 0.093 0.000 1.288 570 I HN 0.788 nan 8.210 nan 0.000 0.448 571 N N 5.287 124.045 118.700 0.097 0.000 2.716 571 N HA -0.214 4.526 4.740 0.000 0.000 0.250 571 N C 1.135 176.672 175.510 0.045 0.000 1.033 571 N CA 1.293 54.378 53.050 0.059 0.000 0.727 571 N CB -0.947 37.566 38.487 0.043 0.000 0.950 571 N HN 1.138 nan 8.380 nan 0.000 0.541 572 G N -1.307 107.523 108.800 0.050 0.000 2.176 572 G HA2 -0.351 3.609 3.960 0.000 0.000 0.253 572 G HA3 -0.351 3.609 3.960 0.000 0.000 0.253 572 G C 0.010 174.932 174.900 0.037 0.000 0.979 572 G CA 0.502 45.623 45.100 0.035 0.000 0.641 572 G HN 0.592 nan 8.290 nan 0.000 0.530 573 R N 0.669 121.198 120.500 0.049 0.000 2.494 573 R HA 0.509 4.849 4.340 0.000 0.000 0.305 573 R C -1.289 175.047 176.300 0.060 0.000 0.959 573 R CA -1.013 55.113 56.100 0.044 0.000 0.864 573 R CB 1.192 31.513 30.300 0.035 0.000 1.159 573 R HN 0.084 nan 8.270 nan 0.000 0.446 574 D N 1.422 121.852 120.400 0.051 0.000 2.382 574 D HA 0.217 4.857 4.640 0.000 0.000 0.245 574 D C -0.692 175.643 176.300 0.058 0.000 1.120 574 D CA 0.192 54.228 54.000 0.061 0.000 0.890 574 D CB 1.495 42.319 40.800 0.040 0.000 1.201 574 D HN 0.082 nan 8.370 nan 0.000 0.433 575 V N 3.146 123.109 119.914 0.081 0.000 2.888 575 V HA 0.416 4.536 4.120 0.000 0.000 0.309 575 V C -1.380 174.743 176.094 0.049 0.000 1.114 575 V CA -0.769 61.561 62.300 0.050 0.000 0.940 575 V CB 1.755 33.596 31.823 0.031 0.000 1.021 575 V HN 0.408 nan 8.190 nan 0.000 0.426 576 L N 6.032 127.257 121.223 0.003 0.000 2.289 576 L HA 0.659 4.999 4.340 0.000 0.000 0.285 576 L C -0.743 176.090 176.870 -0.061 0.000 1.049 576 L CA -0.808 54.021 54.840 -0.018 0.000 0.804 576 L CB 1.827 43.871 42.059 -0.025 0.000 1.195 576 L HN 0.431 nan 8.230 nan 0.000 0.428 577 V N 4.114 123.970 119.914 -0.098 0.000 2.378 577 V HA 0.347 4.467 4.120 0.000 0.000 0.288 577 V C -2.281 173.709 176.094 -0.174 0.000 1.016 577 V CA -1.794 60.394 62.300 -0.186 0.000 0.840 577 V CB 1.490 33.086 31.823 -0.379 0.000 0.994 577 V HN 0.588 nan 8.190 nan 0.000 0.431 578 P HA 0.535 nan 4.420 nan 0.000 0.279 578 P C -1.024 176.064 177.300 -0.354 0.000 1.239 578 P CA -0.236 62.660 63.100 -0.339 0.000 0.789 578 P CB 0.796 32.308 31.700 -0.314 0.000 0.933 579 L N 2.207 123.175 121.223 -0.424 0.000 2.493 579 L HA 0.495 4.835 4.340 0.000 0.000 0.265 579 L C -0.999 175.702 176.870 -0.281 0.000 0.954 579 L CA -0.973 53.696 54.840 -0.285 0.000 0.844 579 L CB 2.480 44.429 42.059 -0.183 0.000 1.302 579 L HN 0.003 nan 8.230 nan 0.000 0.405 580 V N 3.713 123.512 119.914 -0.192 0.000 2.407 580 V HA 0.743 4.863 4.120 0.000 0.000 0.291 580 V C -0.434 175.599 176.094 -0.101 0.000 1.018 580 V CA -0.507 61.727 62.300 -0.111 0.000 0.842 580 V CB 2.115 33.909 31.823 -0.048 0.000 0.996 580 V HN 0.512 nan 8.190 nan 0.000 0.426 581 V N 4.130 124.001 119.914 -0.072 0.000 3.282 581 V HA 0.510 4.630 4.120 0.000 0.000 0.295 581 V C 0.079 176.153 176.094 -0.035 0.000 1.451 581 V CA -0.264 61.991 62.300 -0.075 0.000 1.062 581 V CB 2.685 34.457 31.823 -0.084 0.000 1.128 581 V HN 0.878 nan 8.190 nan 0.000 0.456 582 E N 1.597 121.780 120.200 -0.029 0.000 2.460 582 E HA 0.156 4.506 4.350 0.000 0.000 0.200 582 E C 0.393 176.990 176.600 -0.005 0.000 1.011 582 E CA 0.134 56.532 56.400 -0.002 0.000 0.912 582 E CB 0.476 30.189 29.700 0.021 0.000 0.953 582 E HN 0.737 nan 8.360 nan 0.000 0.494 583 E N 1.967 122.159 120.200 -0.014 0.000 2.313 583 E HA 0.296 4.646 4.350 0.000 0.000 0.272 583 E C -2.109 174.489 176.600 -0.003 0.000 1.038 583 E CA -2.196 54.200 56.400 -0.007 0.000 0.863 583 E CB 1.016 30.710 29.700 -0.009 0.000 1.060 583 E HN 0.003 nan 8.360 nan 0.000 0.402 584 P HA 0.177 nan 4.420 nan 0.000 0.278 584 P C -0.556 176.752 177.300 0.013 0.000 1.266 584 P CA -0.343 62.761 63.100 0.007 0.000 0.807 584 P CB 0.855 32.559 31.700 0.007 0.000 1.094 585 S N -1.844 113.866 115.700 0.017 0.000 2.981 585 S HA -0.177 4.293 4.470 0.000 0.000 0.274 585 S C 1.200 175.822 174.600 0.037 0.000 1.297 585 S CA 1.075 59.292 58.200 0.028 0.000 1.266 585 S CB -1.944 61.273 63.200 0.028 0.000 1.542 585 S HN 0.495 nan 8.310 nan 0.000 0.674 586 I N 0.266 120.853 120.570 0.028 0.000 2.270 586 I HA -0.078 4.092 4.170 0.000 0.000 0.239 586 I C 2.234 178.380 176.117 0.048 0.000 1.080 586 I CA 1.275 62.593 61.300 0.031 0.000 1.383 586 I CB -0.409 37.595 38.000 0.007 0.000 1.097 586 I HN 0.244 nan 8.210 nan 0.000 0.420 587 V N 1.444 121.382 119.914 0.040 0.000 2.343 587 V HA -0.289 3.831 4.120 0.000 0.000 0.247 587 V C 2.735 178.888 176.094 0.099 0.000 1.051 587 V CA 2.046 64.384 62.300 0.062 0.000 1.036 587 V CB -1.092 30.759 31.823 0.046 0.000 0.654 587 V HN 0.480 nan 8.190 nan 0.000 0.451 588 A N 0.014 122.884 122.820 0.083 0.000 1.902 588 A HA -0.086 4.234 4.320 0.000 0.000 0.217 588 A C 2.442 180.108 177.584 0.137 0.000 1.181 588 A CA 2.044 54.138 52.037 0.095 0.000 0.623 588 A CB -0.809 18.226 19.000 0.058 0.000 0.818 588 A HN 0.565 nan 8.150 nan 0.000 0.443 589 A N -0.097 122.799 122.820 0.125 0.000 1.902 589 A HA 0.145 4.465 4.320 0.000 0.000 0.217 589 A C 2.516 180.193 177.584 0.155 0.000 1.181 589 A CA 2.175 54.301 52.037 0.148 0.000 0.623 589 A CB -1.052 18.008 19.000 0.100 0.000 0.818 589 A HN 1.054 nan 8.150 nan 0.000 0.443 590 A N -0.490 122.427 122.820 0.161 0.000 1.877 590 A HA -0.091 4.229 4.320 0.000 0.000 0.216 590 A C 2.473 180.188 177.584 0.218 0.000 1.186 590 A CA 2.185 54.362 52.037 0.234 0.000 0.620 590 A CB -0.970 18.193 19.000 0.273 0.000 0.822 590 A HN 0.464 nan 8.150 nan 0.000 0.443 591 S N -1.432 114.395 115.700 0.211 0.000 2.348 591 S HA -0.168 4.302 4.470 0.000 0.000 0.221 591 S C 1.904 176.583 174.600 0.132 0.000 1.033 591 S CA 1.477 59.771 58.200 0.156 0.000 1.010 591 S CB -0.627 62.672 63.200 0.165 0.000 0.891 591 S HN 0.641 nan 8.310 nan 0.000 0.442 592 Y N 2.553 122.861 120.300 0.014 0.000 2.053 592 Y HA -0.175 4.375 4.550 0.000 0.000 0.277 592 Y C 2.261 178.142 175.900 -0.032 0.000 1.159 592 Y CA 1.362 59.458 58.100 -0.007 0.000 1.125 592 Y CB -0.798 37.665 38.460 0.004 0.000 0.969 592 Y HN 0.126 nan 8.280 nan 0.000 0.492 593 M N 0.015 119.540 119.600 -0.124 0.000 2.149 593 M HA -0.193 4.287 4.480 0.000 0.000 0.261 593 M C 2.427 178.627 176.300 -0.166 0.000 1.064 593 M CA 1.682 56.850 55.300 -0.221 0.000 1.102 593 M CB -1.944 30.619 32.600 -0.062 0.000 1.369 593 M HN 0.428 nan 8.290 nan 0.000 0.408 594 A N -0.047 122.659 122.820 -0.190 0.000 1.933 594 A HA -0.200 4.120 4.320 0.000 0.000 0.218 594 A C 2.340 179.793 177.584 -0.219 0.000 1.175 594 A CA 1.926 53.760 52.037 -0.338 0.000 0.628 594 A CB -0.628 17.789 19.000 -0.972 0.000 0.814 594 A HN 0.511 nan 8.150 nan 0.000 0.444 595 K N -0.171 120.153 120.400 -0.127 0.000 2.026 595 K HA -0.086 4.234 4.320 0.000 0.000 0.208 595 K C 1.839 178.382 176.600 -0.095 0.000 1.048 595 K CA 1.494 57.748 56.287 -0.055 0.000 0.929 595 K CB -0.321 32.224 32.500 0.075 0.000 0.713 595 K HN 0.492 nan 8.250 nan 0.000 0.439 596 L N 0.309 121.437 121.223 -0.158 0.000 2.093 596 L HA -0.125 4.215 4.340 0.000 0.000 0.208 596 L C 2.612 179.357 176.870 -0.209 0.000 1.085 596 L CA 1.074 55.803 54.840 -0.185 0.000 0.755 596 L CB -0.582 41.312 42.059 -0.275 0.000 0.904 596 L HN 0.280 nan 8.230 nan 0.000 0.435 597 A N 0.259 122.911 122.820 -0.280 0.000 1.972 597 A HA -0.193 4.127 4.320 0.000 0.000 0.219 597 A C 2.379 179.792 177.584 -0.285 0.000 1.169 597 A CA 1.262 53.062 52.037 -0.395 0.000 0.635 597 A CB -0.437 18.087 19.000 -0.794 0.000 0.810 597 A HN 0.326 nan 8.150 nan 0.000 0.446 598 R N -0.440 119.944 120.500 -0.194 0.000 2.091 598 R HA -0.154 4.186 4.340 0.000 0.000 0.238 598 R C 2.385 178.627 176.300 -0.097 0.000 1.136 598 R CA 1.304 57.334 56.100 -0.116 0.000 0.959 598 R CB -0.542 29.714 30.300 -0.073 0.000 0.856 598 R HN 0.505 nan 8.270 nan 0.000 0.437 599 A N 1.405 124.165 122.820 -0.100 0.000 2.076 599 A HA -0.124 4.196 4.320 0.000 0.000 0.220 599 A C 1.045 178.578 177.584 -0.086 0.000 1.160 599 A CA 1.317 53.306 52.037 -0.081 0.000 0.653 599 A CB -0.134 18.818 19.000 -0.080 0.000 0.801 599 A HN 0.310 nan 8.150 nan 0.000 0.455 600 N N -1.366 117.264 118.700 -0.116 0.000 2.338 600 N HA 0.295 5.035 4.740 0.000 0.000 0.251 600 N C 0.821 176.274 175.510 -0.095 0.000 1.199 600 N CA 0.784 53.771 53.050 -0.105 0.000 0.879 600 N CB 0.920 39.325 38.487 -0.137 0.000 1.159 600 N HN 0.563 nan 8.380 nan 0.000 0.514 601 G N -0.026 108.724 108.800 -0.085 0.000 2.179 601 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 601 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 601 G C 0.599 175.454 174.900 -0.075 0.000 0.990 601 G CA 0.189 45.251 45.100 -0.064 0.000 0.646 601 G HN 0.776 nan 8.290 nan 0.000 0.517 602 G N -0.775 107.937 108.800 -0.147 0.000 2.553 602 G HA2 0.111 4.071 3.960 0.000 0.000 0.242 602 G HA3 0.111 4.071 3.960 0.000 0.000 0.242 602 G C -0.104 174.636 174.900 -0.266 0.000 1.277 602 G CA 0.018 45.013 45.100 -0.175 0.000 0.910 602 G HN 1.243 nan 8.290 nan 0.000 0.576 603 F N 1.009 120.959 119.950 -0.000 0.000 2.399 603 F HA 0.619 5.146 4.527 0.000 0.000 0.334 603 F C 1.045 176.853 175.800 0.013 0.000 1.097 603 F CA -0.102 57.908 58.000 0.016 0.000 1.076 603 F CB 2.256 41.296 39.000 0.065 0.000 1.162 603 F HN 0.399 nan 8.300 nan 0.000 0.495 604 T N 1.490 116.142 114.554 0.163 0.000 2.779 604 T HA 0.575 4.925 4.350 0.000 0.000 0.280 604 T C -0.122 174.631 174.700 0.088 0.000 0.987 604 T CA -0.719 61.435 62.100 0.091 0.000 0.966 604 T CB 1.180 70.070 68.868 0.036 0.000 0.933 604 T HN 0.738 nan 8.240 nan 0.000 0.442 605 T N -0.432 114.160 114.554 0.064 0.000 2.887 605 T HA 0.904 5.254 4.350 0.000 0.000 0.292 605 T C -0.498 174.211 174.700 0.015 0.000 1.087 605 T CA -0.819 61.303 62.100 0.037 0.000 1.009 605 T CB 1.950 70.836 68.868 0.030 0.000 1.203 605 T HN 0.726 nan 8.240 nan 0.000 0.518 606 S N -0.305 115.396 115.700 0.000 0.000 2.636 606 S HA 0.853 5.323 4.470 0.000 0.000 0.268 606 S C -1.086 173.503 174.600 -0.018 0.000 1.159 606 S CA -0.291 57.905 58.200 -0.007 0.000 0.815 606 S CB 1.179 64.376 63.200 -0.005 0.000 1.130 606 S HN 2.115 nan 8.310 nan 0.000 0.471 607 S N 0.020 115.708 115.700 -0.020 0.000 2.587 607 S HA 0.778 5.248 4.470 0.000 0.000 0.269 607 S C -0.327 174.258 174.600 -0.026 0.000 1.154 607 S CA -0.229 57.953 58.200 -0.029 0.000 0.824 607 S CB 0.776 63.956 63.200 -0.034 0.000 1.118 607 S HN 1.975 nan 8.310 nan 0.000 0.462 608 S N 1.358 117.039 115.700 -0.031 0.000 2.686 608 S HA 0.833 5.303 4.470 0.000 0.000 0.270 608 S C 0.702 175.284 174.600 -0.029 0.000 1.194 608 S CA -0.397 57.786 58.200 -0.027 0.000 0.990 608 S CB 0.220 63.403 63.200 -0.028 0.000 1.029 608 S HN 1.819 nan 8.310 nan 0.000 0.560 609 A N 1.418 124.222 122.820 -0.027 0.000 2.406 609 A HA 0.459 4.779 4.320 0.000 0.000 0.243 609 A C -2.079 175.482 177.584 -0.038 0.000 1.082 609 A CA -1.511 50.508 52.037 -0.029 0.000 0.786 609 A CB -0.688 18.297 19.000 -0.026 0.000 1.029 609 A HN 0.742 nan 8.150 nan 0.000 0.495 610 P HA 0.209 nan 4.420 nan 0.000 0.230 610 P C -0.995 176.274 177.300 -0.052 0.000 1.791 610 P CA 0.343 63.417 63.100 -0.043 0.000 1.020 610 P CB -0.396 31.283 31.700 -0.034 0.000 1.977 611 L N 3.042 124.224 121.223 -0.068 0.000 2.276 611 L HA 0.474 4.814 4.340 0.000 0.000 0.286 611 L C 0.753 177.539 176.870 -0.140 0.000 1.061 611 L CA -0.371 54.410 54.840 -0.097 0.000 0.807 611 L CB 0.864 42.859 42.059 -0.106 0.000 1.177 611 L HN 0.089 nan 8.230 nan 0.000 0.429 612 M N 2.272 121.789 119.600 -0.138 0.000 2.602 612 M HA 0.437 4.917 4.480 0.000 0.000 0.312 612 M C -0.479 175.724 176.300 -0.163 0.000 1.181 612 M CA -0.591 54.628 55.300 -0.134 0.000 0.910 612 M CB 1.998 34.565 32.600 -0.056 0.000 1.723 612 M HN 0.436 nan 8.290 nan 0.000 0.459 613 H N 0.745 119.795 119.070 -0.033 0.000 2.502 613 H HA 0.633 5.189 4.556 0.000 0.000 0.327 613 H C -0.549 174.706 175.328 -0.122 0.000 1.099 613 H CA -0.407 55.592 56.048 -0.081 0.000 1.323 613 H CB 1.293 30.954 29.762 -0.167 0.000 1.450 613 H HN 0.719 nan 8.280 nan 0.000 0.502 614 A N 4.051 126.876 122.820 0.008 0.000 2.310 614 A HA 0.265 4.585 4.320 0.000 0.000 0.304 614 A C -0.115 177.430 177.584 -0.064 0.000 1.231 614 A CA -0.780 51.242 52.037 -0.025 0.000 0.799 614 A CB 0.842 19.844 19.000 0.004 0.000 1.162 614 A HN 0.719 nan 8.150 nan 0.000 0.486 615 Q N 0.898 120.635 119.800 -0.106 0.000 2.259 615 Q HA 0.539 4.879 4.340 0.000 0.000 0.249 615 Q C -0.952 175.064 176.000 0.026 0.000 0.914 615 Q CA -0.458 55.309 55.803 -0.061 0.000 0.904 615 Q CB 2.230 30.919 28.738 -0.082 0.000 1.213 615 Q HN 0.473 nan 8.270 nan 0.000 0.428 616 V N 2.898 122.864 119.914 0.086 0.000 2.398 616 V HA 0.153 4.273 4.120 0.000 0.000 0.282 616 V C -0.437 175.709 176.094 0.087 0.000 1.014 616 V CA -0.715 61.627 62.300 0.069 0.000 0.838 616 V CB 1.417 33.279 31.823 0.066 0.000 1.018 616 V HN 0.709 nan 8.190 nan 0.000 0.432 617 Q N 4.961 124.799 119.800 0.063 0.000 2.267 617 Q HA 0.645 4.985 4.340 0.000 0.000 0.255 617 Q C -1.226 174.805 176.000 0.052 0.000 0.923 617 Q CA -0.256 55.584 55.803 0.063 0.000 0.925 617 Q CB 1.273 30.031 28.738 0.032 0.000 1.195 617 Q HN 0.734 nan 8.270 nan 0.000 0.417 618 I N 3.708 124.315 120.570 0.062 0.000 2.603 618 I HA 0.250 4.420 4.170 0.000 0.000 0.300 618 I C 0.477 176.622 176.117 0.046 0.000 1.017 618 I CA -0.663 60.666 61.300 0.048 0.000 1.098 618 I CB 2.090 40.120 38.000 0.049 0.000 1.279 618 I HN 0.673 nan 8.210 nan 0.000 0.437 619 V N -0.094 119.840 119.914 0.033 0.000 3.392 619 V HA 0.403 4.523 4.120 0.000 0.000 0.285 619 V C 0.733 176.841 176.094 0.024 0.000 1.582 619 V CA 0.248 62.566 62.300 0.030 0.000 1.034 619 V CB 0.581 32.416 31.823 0.020 0.000 0.846 619 V HN 0.825 nan 8.190 nan 0.000 0.431 620 G N 1.605 110.417 108.800 0.021 0.000 4.644 620 G HA2 0.580 4.540 3.960 0.000 0.000 0.307 620 G HA3 0.580 4.540 3.960 0.000 0.000 0.307 620 G C -0.075 174.835 174.900 0.017 0.000 1.331 620 G CA -0.230 44.881 45.100 0.017 0.000 1.059 620 G HN 0.438 nan 8.290 nan 0.000 0.590 621 I N 0.465 121.047 120.570 0.021 0.000 2.325 621 I HA 0.150 4.320 4.170 0.000 0.000 0.291 621 I C 1.217 177.345 176.117 0.017 0.000 1.019 621 I CA -0.372 60.940 61.300 0.019 0.000 1.302 621 I CB 1.847 39.861 38.000 0.023 0.000 1.401 621 I HN 0.177 nan 8.210 nan 0.000 0.485 622 Q N 3.512 123.319 119.800 0.013 0.000 2.369 622 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 622 Q C -0.192 175.814 176.000 0.010 0.000 0.963 622 Q CA 0.867 56.676 55.803 0.011 0.000 0.894 622 Q CB 0.124 28.867 28.738 0.008 0.000 0.965 622 Q HN 0.720 nan 8.270 nan 0.000 0.475 623 D N -1.200 119.205 120.400 0.009 0.000 2.739 623 D HA 0.088 4.728 4.640 0.000 0.000 0.335 623 D C -2.221 174.083 176.300 0.007 0.000 1.216 623 D CA -1.575 52.429 54.000 0.006 0.000 0.808 623 D CB 0.544 41.346 40.800 0.003 0.000 1.121 623 D HN -0.058 nan 8.370 nan 0.000 0.499 624 P HA -0.170 nan 4.420 nan 0.000 0.216 624 P C 1.733 179.034 177.300 0.001 0.000 1.150 624 P CA 0.629 63.737 63.100 0.014 0.000 0.843 624 P CB 0.593 32.308 31.700 0.026 0.000 0.787 625 L N -0.551 120.668 121.223 -0.006 0.000 2.093 625 L HA -0.142 4.198 4.340 0.000 0.000 0.208 625 L C 2.693 179.553 176.870 -0.016 0.000 1.085 625 L CA 1.817 56.646 54.840 -0.017 0.000 0.755 625 L CB -1.238 40.810 42.059 -0.018 0.000 0.904 625 L HN 0.058 nan 8.230 nan 0.000 0.435 626 N N 0.389 119.083 118.700 -0.010 0.000 2.171 626 N HA -0.127 4.613 4.740 0.000 0.000 0.184 626 N C 1.837 177.342 175.510 -0.008 0.000 1.021 626 N CA 1.310 54.355 53.050 -0.009 0.000 0.854 626 N CB -0.031 38.453 38.487 -0.005 0.000 0.994 626 N HN 0.231 nan 8.380 nan 0.000 0.426 627 A N 0.871 123.689 122.820 -0.003 0.000 1.940 627 A HA -0.180 4.140 4.320 0.000 0.000 0.219 627 A C 2.218 179.799 177.584 -0.005 0.000 1.176 627 A CA 1.563 53.600 52.037 -0.000 0.000 0.631 627 A CB -0.783 18.221 19.000 0.007 0.000 0.814 627 A HN 0.467 nan 8.150 nan 0.000 0.446 628 R N -0.234 120.258 120.500 -0.012 0.000 2.091 628 R HA -0.068 4.272 4.340 0.000 0.000 0.238 628 R C 1.818 178.101 176.300 -0.028 0.000 1.136 628 R CA 1.610 57.695 56.100 -0.024 0.000 0.959 628 R CB -0.370 29.905 30.300 -0.041 0.000 0.856 628 R HN 0.504 nan 8.270 nan 0.000 0.437 629 L N 0.319 121.527 121.223 -0.025 0.000 2.217 629 L HA -0.078 4.262 4.340 0.000 0.000 0.211 629 L C 2.336 179.196 176.870 -0.016 0.000 1.107 629 L CA 1.015 55.841 54.840 -0.023 0.000 0.783 629 L CB -0.302 41.744 42.059 -0.020 0.000 0.919 629 L HN 0.273 nan 8.230 nan 0.000 0.442 630 S N 0.283 115.976 115.700 -0.011 0.000 2.368 630 S HA -0.118 4.352 4.470 0.000 0.000 0.225 630 S C 1.990 176.586 174.600 -0.006 0.000 1.030 630 S CA 1.099 59.295 58.200 -0.007 0.000 0.999 630 S CB -0.153 63.045 63.200 -0.003 0.000 0.844 630 S HN 0.299 nan 8.310 nan 0.000 0.459 631 L N 0.920 122.138 121.223 -0.007 0.000 2.027 631 L HA -0.046 4.294 4.340 0.000 0.000 0.206 631 L C 2.210 179.074 176.870 -0.009 0.000 1.074 631 L CA 1.018 55.855 54.840 -0.005 0.000 0.745 631 L CB -0.536 41.521 42.059 -0.003 0.000 0.898 631 L HN 0.280 nan 8.230 nan 0.000 0.433 632 L N -0.361 120.851 121.223 -0.018 0.000 2.131 632 L HA -0.203 4.137 4.340 0.000 0.000 0.210 632 L C 2.773 179.634 176.870 -0.015 0.000 1.092 632 L CA 0.794 55.621 54.840 -0.022 0.000 0.759 632 L CB -0.453 41.587 42.059 -0.033 0.000 0.903 632 L HN 0.266 nan 8.230 nan 0.000 0.435 633 R N 1.295 121.788 120.500 -0.012 0.000 2.096 633 R HA -0.126 4.214 4.340 0.000 0.000 0.235 633 R C 1.501 177.797 176.300 -0.006 0.000 1.127 633 R CA 1.521 57.616 56.100 -0.009 0.000 0.968 633 R CB -0.149 30.146 30.300 -0.008 0.000 0.861 633 R HN 0.223 nan 8.270 nan 0.000 0.440 634 R N 0.627 121.124 120.500 -0.004 0.000 2.694 634 R HA 0.128 4.468 4.340 0.000 0.000 0.334 634 R C 1.056 177.356 176.300 0.000 0.000 1.143 634 R CA 0.032 56.131 56.100 -0.001 0.000 1.073 634 R CB 0.389 30.689 30.300 0.000 0.000 1.366 634 R HN 0.349 nan 8.270 nan 0.000 0.577 635 K N -0.084 120.315 120.400 -0.001 0.000 2.057 635 K HA -0.136 4.184 4.320 0.000 0.000 0.207 635 K C 0.576 177.178 176.600 0.003 0.000 1.049 635 K CA 1.493 57.780 56.287 0.001 0.000 0.931 635 K CB 0.019 32.518 32.500 -0.002 0.000 0.714 635 K HN -0.072 nan 8.250 nan 0.000 0.440 636 D N 1.252 121.653 120.400 0.001 0.000 2.149 636 D HA -0.186 4.454 4.640 0.000 0.000 0.198 636 D C 1.922 178.224 176.300 0.003 0.000 0.990 636 D CA 1.290 55.291 54.000 0.002 0.000 0.839 636 D CB -0.122 40.678 40.800 0.001 0.000 0.948 636 D HN 0.526 nan 8.370 nan 0.000 0.460 637 E N 0.212 120.413 120.200 0.003 0.000 2.047 637 E HA -0.138 4.212 4.350 0.000 0.000 0.191 637 E C 2.228 178.832 176.600 0.005 0.000 0.987 637 E CA 0.639 57.041 56.400 0.003 0.000 0.799 637 E CB -0.070 29.632 29.700 0.003 0.000 0.752 637 E HN 0.236 nan 8.360 nan 0.000 0.449 638 I N 0.918 121.492 120.570 0.007 0.000 2.179 638 I HA -0.274 3.896 4.170 0.000 0.000 0.242 638 I C 2.416 178.539 176.117 0.010 0.000 1.088 638 I CA 0.954 62.260 61.300 0.010 0.000 1.357 638 I CB -0.220 37.788 38.000 0.013 0.000 1.051 638 I HN 0.207 nan 8.210 nan 0.000 0.409 639 I N 0.562 121.138 120.570 0.010 0.000 2.286 639 I HA -0.274 3.896 4.170 0.000 0.000 0.248 639 I C 2.355 178.476 176.117 0.006 0.000 1.115 639 I CA 1.503 62.808 61.300 0.009 0.000 1.392 639 I CB -0.390 37.615 38.000 0.008 0.000 1.065 639 I HN 0.279 nan 8.210 nan 0.000 0.418 640 E N 0.419 120.622 120.200 0.005 0.000 2.152 640 E HA -0.216 4.135 4.350 0.000 0.000 0.192 640 E C 2.080 178.682 176.600 0.004 0.000 0.983 640 E CA 0.840 57.242 56.400 0.004 0.000 0.818 640 E CB -0.055 29.646 29.700 0.003 0.000 0.758 640 E HN 0.292 nan 8.360 nan 0.000 0.467 641 L N 0.854 122.080 121.223 0.005 0.000 2.093 641 L HA -0.049 4.291 4.340 0.000 0.000 0.208 641 L C 2.134 179.008 176.870 0.005 0.000 1.085 641 L CA 1.848 56.691 54.840 0.005 0.000 0.755 641 L CB -0.501 41.561 42.059 0.006 0.000 0.904 641 L HN 0.002 nan 8.230 nan 0.000 0.435 642 A N -0.540 122.284 122.820 0.007 0.000 1.930 642 A HA -0.151 4.169 4.320 0.000 0.000 0.217 642 A C 2.072 179.659 177.584 0.004 0.000 1.175 642 A CA 1.643 53.684 52.037 0.007 0.000 0.627 642 A CB -0.624 18.381 19.000 0.010 0.000 0.815 642 A HN 0.595 nan 8.150 nan 0.000 0.443 643 N N 0.107 118.808 118.700 0.003 0.000 2.207 643 N HA -0.116 4.624 4.740 0.000 0.000 0.182 643 N C 1.825 177.335 175.510 0.001 0.000 1.020 643 N CA 1.489 54.540 53.050 0.001 0.000 0.858 643 N CB -0.443 38.045 38.487 0.001 0.000 0.991 643 N HN 0.735 nan 8.380 nan 0.000 0.427 644 R N 1.069 121.570 120.500 0.001 0.000 2.241 644 R HA -0.010 4.330 4.340 0.000 0.000 0.224 644 R C 1.847 178.147 176.300 0.001 0.000 1.101 644 R CA 1.057 57.158 56.100 0.001 0.000 0.995 644 R CB -0.138 30.163 30.300 0.001 0.000 0.870 644 R HN -0.010 nan 8.270 nan 0.000 0.463 645 K N 1.643 122.043 120.400 0.001 0.000 2.032 645 K HA -0.142 4.178 4.320 0.000 0.000 0.209 645 K C 0.145 176.745 176.600 -0.000 0.000 1.048 645 K CA 1.826 58.113 56.287 0.001 0.000 0.927 645 K CB 0.009 32.510 32.500 0.001 0.000 0.712 645 K HN 0.200 nan 8.250 nan 0.000 0.441 646 D N 0.005 120.404 120.400 -0.001 0.000 2.420 646 D HA 0.089 4.729 4.640 0.000 0.000 0.255 646 D C -0.039 176.260 176.300 -0.002 0.000 1.185 646 D CA -0.167 53.832 54.000 -0.001 0.000 0.904 646 D CB 1.098 41.896 40.800 -0.002 0.000 1.102 646 D HN 0.113 nan 8.370 nan 0.000 0.534 647 Q N 2.155 121.955 119.800 -0.001 0.000 2.187 647 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 647 Q C 1.772 177.771 176.000 -0.002 0.000 0.957 647 Q CA 0.439 56.241 55.803 -0.001 0.000 0.857 647 Q CB 0.340 29.077 28.738 -0.001 0.000 0.929 647 Q HN 0.491 nan 8.270 nan 0.000 0.453 648 L N 0.949 122.171 121.223 -0.002 0.000 2.046 648 L HA -0.150 4.190 4.340 0.000 0.000 0.208 648 L C 2.115 178.983 176.870 -0.003 0.000 1.077 648 L CA 1.321 56.160 54.840 -0.002 0.000 0.747 648 L CB -0.898 41.160 42.059 -0.002 0.000 0.896 648 L HN 0.173 nan 8.230 nan 0.000 0.432 649 L N 0.132 121.353 121.223 -0.004 0.000 2.012 649 L HA -0.240 4.100 4.340 0.000 0.000 0.210 649 L C 2.112 178.980 176.870 -0.005 0.000 1.073 649 L CA 2.028 56.865 54.840 -0.005 0.000 0.748 649 L CB -1.168 40.888 42.059 -0.006 0.000 0.891 649 L HN 0.384 nan 8.230 nan 0.000 0.431 650 N N -0.568 118.130 118.700 -0.004 0.000 2.223 650 N HA -0.170 4.570 4.740 0.000 0.000 0.185 650 N C 1.886 177.394 175.510 -0.003 0.000 1.016 650 N CA 1.447 54.494 53.050 -0.004 0.000 0.863 650 N CB -0.310 38.175 38.487 -0.003 0.000 0.983 650 N HN 0.624 nan 8.380 nan 0.000 0.429 651 S N -0.287 115.411 115.700 -0.003 0.000 2.481 651 S HA 0.043 4.513 4.470 0.000 0.000 0.231 651 S C 1.557 176.155 174.600 -0.003 0.000 0.996 651 S CA 0.473 58.672 58.200 -0.003 0.000 0.942 651 S CB -0.262 62.937 63.200 -0.002 0.000 0.768 651 S HN 0.239 nan 8.310 nan 0.000 0.520 652 L N 0.773 121.994 121.223 -0.004 0.000 2.558 652 L HA 0.351 4.691 4.340 0.000 0.000 0.225 652 L C 1.754 178.621 176.870 -0.005 0.000 1.128 652 L CA 0.441 55.278 54.840 -0.004 0.000 0.868 652 L CB -0.239 41.817 42.059 -0.005 0.000 1.006 652 L HN 0.605 nan 8.230 nan 0.000 0.454 653 G N -0.538 108.259 108.800 -0.005 0.000 2.154 653 G HA2 -0.165 3.795 3.960 0.000 0.000 0.186 653 G HA3 -0.165 3.795 3.960 0.000 0.000 0.186 653 G C 0.323 175.218 174.900 -0.008 0.000 1.000 653 G CA -0.270 44.826 45.100 -0.006 0.000 0.664 653 G HN 0.481 nan 8.290 nan 0.000 0.513 654 G N -1.140 107.655 108.800 -0.009 0.000 3.122 654 G HA2 1.017 4.977 3.960 0.000 0.000 0.180 654 G HA3 1.017 4.977 3.960 0.000 0.000 0.180 654 G C 0.573 175.467 174.900 -0.009 0.000 1.279 654 G CA 0.450 45.544 45.100 -0.011 0.000 0.987 654 G HN 2.026 nan 8.290 nan 0.000 0.589 655 G N -2.789 106.005 108.800 -0.010 0.000 2.497 655 G HA2 0.211 4.171 3.960 0.000 0.000 0.686 655 G HA3 0.211 4.171 3.960 0.000 0.000 0.686 655 G C -0.102 174.793 174.900 -0.008 0.000 1.288 655 G CA -0.222 44.874 45.100 -0.007 0.000 0.899 655 G HN 1.570 nan 8.290 nan 0.000 0.608 656 C N 1.579 120.877 119.300 -0.004 0.000 2.638 656 C HA 0.495 4.955 4.460 0.000 0.000 0.410 656 C C 1.999 176.989 174.990 -0.000 0.000 1.404 656 C CA 0.106 59.124 59.018 -0.000 0.000 1.651 656 C CB -0.436 27.307 27.740 0.006 0.000 2.495 656 C HN 0.686 nan 8.230 nan 0.000 0.606 657 R N 2.434 122.933 120.500 -0.002 0.000 2.254 657 R HA 0.262 4.602 4.340 0.000 0.000 0.193 657 R C 0.012 176.315 176.300 0.005 0.000 0.929 657 R CA 0.335 56.435 56.100 -0.001 0.000 1.038 657 R CB 0.082 30.378 30.300 -0.007 0.000 1.009 657 R HN 0.882 nan 8.270 nan 0.000 0.512 658 D N -0.758 119.649 120.400 0.012 0.000 2.769 658 D HA 0.282 4.923 4.640 0.000 0.000 0.309 658 D C -1.562 174.759 176.300 0.035 0.000 1.315 658 D CA -0.598 53.413 54.000 0.019 0.000 0.780 658 D CB 1.107 41.917 40.800 0.017 0.000 1.312 658 D HN -0.054 nan 8.370 nan 0.000 0.437 659 I N -2.100 118.491 120.570 0.035 0.000 2.802 659 I HA 0.731 4.901 4.170 0.000 0.000 0.298 659 I C -1.311 174.821 176.117 0.026 0.000 1.176 659 I CA -0.593 60.738 61.300 0.052 0.000 1.025 659 I CB 2.426 40.450 38.000 0.039 0.000 1.243 659 I HN 0.245 nan 8.210 nan 0.000 0.424 660 E N 3.934 124.153 120.200 0.033 0.000 2.299 660 E HA 0.766 5.116 4.350 0.000 0.000 0.265 660 E C -1.498 174.982 176.600 -0.201 0.000 0.911 660 E CA -1.161 55.172 56.400 -0.112 0.000 0.789 660 E CB 3.292 32.919 29.700 -0.120 0.000 1.246 660 E HN 0.468 nan 8.360 nan 0.000 0.427 661 V N 2.099 121.779 119.914 -0.390 0.000 2.686 661 V HA 0.329 4.449 4.120 0.000 0.000 0.306 661 V C -0.786 174.999 176.094 -0.516 0.000 1.065 661 V CA -0.858 61.257 62.300 -0.308 0.000 0.894 661 V CB 1.604 33.345 31.823 -0.136 0.000 1.004 661 V HN 0.637 nan 8.190 nan 0.000 0.424 662 H N 1.974 120.974 119.070 -0.117 0.000 2.679 662 H HA 0.768 5.324 4.556 0.000 0.000 0.367 662 H C -0.392 174.828 175.328 -0.179 0.000 1.162 662 H CA -0.482 55.446 56.048 -0.202 0.000 1.181 662 H CB 2.633 32.240 29.762 -0.259 0.000 1.693 662 H HN 0.731 nan 8.280 nan 0.000 0.538 663 T N -1.049 113.365 114.554 -0.233 0.000 2.893 663 T HA 0.596 4.946 4.350 0.000 0.000 0.291 663 T C -0.865 173.543 174.700 -0.487 0.000 1.028 663 T CA -0.805 61.187 62.100 -0.180 0.000 0.995 663 T CB 1.066 69.881 68.868 -0.088 0.000 1.051 663 T HN 0.308 nan 8.240 nan 0.000 0.470 664 F N 1.246 121.210 119.950 0.023 0.000 2.686 664 F HA 0.610 5.137 4.527 0.000 0.000 0.365 664 F C 1.186 176.992 175.800 0.011 0.000 1.196 664 F CA -1.195 56.813 58.000 0.013 0.000 1.198 664 F CB 0.743 39.749 39.000 0.010 0.000 1.454 664 F HN 0.879 nan 8.300 nan 0.000 0.539 665 A N -0.152 122.723 122.820 0.090 0.000 2.168 665 A HA -0.076 4.244 4.320 0.000 0.000 0.215 665 A C 0.809 178.434 177.584 0.067 0.000 1.152 665 A CA 1.005 53.081 52.037 0.065 0.000 0.716 665 A CB -0.136 18.878 19.000 0.023 0.000 0.794 665 A HN 0.505 nan 8.150 nan 0.000 0.465 666 D N 0.692 121.143 120.400 0.085 0.000 2.438 666 D HA 0.315 4.955 4.640 0.000 0.000 0.257 666 D C -0.710 175.636 176.300 0.076 0.000 1.148 666 D CA 0.276 54.316 54.000 0.066 0.000 0.902 666 D CB 0.642 41.472 40.800 0.050 0.000 1.062 666 D HN 0.281 nan 8.370 nan 0.000 0.518 667 T N 0.095 114.685 114.554 0.060 0.000 2.896 667 T HA 0.501 4.851 4.350 0.000 0.000 0.297 667 T C -1.966 172.748 174.700 0.023 0.000 1.108 667 T CA -1.367 60.758 62.100 0.040 0.000 1.004 667 T CB 2.186 71.073 68.868 0.033 0.000 1.159 667 T HN -0.045 nan 8.240 nan 0.000 0.499 668 P HA -0.006 nan 4.420 nan 0.000 0.225 668 P C 0.776 178.079 177.300 0.006 0.000 1.148 668 P CA 0.616 63.720 63.100 0.007 0.000 0.779 668 P CB 0.223 31.923 31.700 0.000 0.000 0.780 669 R N -0.241 120.262 120.500 0.005 0.000 2.427 669 R HA 0.386 4.726 4.340 0.000 0.000 0.262 669 R C 1.268 177.576 176.300 0.014 0.000 0.943 669 R CA 0.505 56.609 56.100 0.005 0.000 1.081 669 R CB -0.034 30.266 30.300 -0.001 0.000 1.166 669 R HN 0.264 nan 8.270 nan 0.000 0.534 670 G N 1.325 110.138 108.800 0.021 0.000 2.549 670 G HA2 -0.179 3.781 3.960 0.000 0.000 0.404 670 G HA3 -0.179 3.781 3.960 0.000 0.000 0.404 670 G C -3.009 171.919 174.900 0.046 0.000 1.292 670 G CA -1.139 43.978 45.100 0.029 0.000 0.935 670 G HN -0.109 nan 8.290 nan 0.000 0.512 671 P HA 0.491 nan 4.420 nan 0.000 0.281 671 P C -0.069 177.279 177.300 0.081 0.000 1.252 671 P CA 0.353 63.494 63.100 0.069 0.000 0.778 671 P CB 0.780 32.510 31.700 0.049 0.000 0.895 672 M N 2.983 122.660 119.600 0.129 0.000 2.535 672 M HA 0.471 4.951 4.480 0.000 0.000 0.314 672 M C -0.594 175.818 176.300 0.186 0.000 1.153 672 M CA -0.884 54.500 55.300 0.140 0.000 0.924 672 M CB 2.375 35.056 32.600 0.135 0.000 1.710 672 M HN 0.144 nan 8.290 nan 0.000 0.451 673 L N 2.932 124.242 121.223 0.145 0.000 2.341 673 L HA 0.768 5.108 4.340 0.000 0.000 0.278 673 L C -1.612 175.361 176.870 0.171 0.000 1.005 673 L CA -0.709 54.214 54.840 0.139 0.000 0.818 673 L CB 1.549 43.654 42.059 0.076 0.000 1.259 673 L HN 0.503 nan 8.230 nan 0.000 0.418 674 V N 4.898 124.947 119.914 0.225 0.000 2.409 674 V HA 0.621 4.741 4.120 0.000 0.000 0.290 674 V C 0.210 176.447 176.094 0.239 0.000 1.017 674 V CA -0.486 61.969 62.300 0.260 0.000 0.841 674 V CB 1.350 33.406 31.823 0.388 0.000 1.003 674 V HN 0.878 nan 8.190 nan 0.000 0.426 675 A N 3.708 126.655 122.820 0.212 0.000 2.310 675 A HA 0.789 5.109 4.320 0.000 0.000 0.299 675 A C -0.695 177.116 177.584 0.378 0.000 1.147 675 A CA -0.275 51.879 52.037 0.194 0.000 0.818 675 A CB 0.329 19.397 19.000 0.113 0.000 1.096 675 A HN 0.868 nan 8.150 nan 0.000 0.495 676 H N 1.186 120.323 119.070 0.111 0.000 2.589 676 H HA 0.474 5.030 4.556 0.000 0.000 0.335 676 H C -0.682 174.717 175.328 0.119 0.000 1.019 676 H CA -0.533 55.608 56.048 0.155 0.000 1.213 676 H CB 1.120 31.033 29.762 0.251 0.000 1.472 676 H HN 0.524 nan 8.280 nan 0.000 0.508 677 L N 4.244 125.571 121.223 0.174 0.000 2.292 677 L HA 0.289 4.629 4.340 0.000 0.000 0.284 677 L C -0.189 176.736 176.870 0.091 0.000 1.065 677 L CA -0.673 54.229 54.840 0.103 0.000 0.806 677 L CB 0.887 42.979 42.059 0.056 0.000 1.175 677 L HN 0.445 nan 8.230 nan 0.000 0.431 678 I N 4.684 125.290 120.570 0.061 0.000 2.307 678 I HA 0.307 4.477 4.170 0.000 0.000 0.289 678 I C -0.040 176.065 176.117 -0.020 0.000 1.021 678 I CA -0.365 60.934 61.300 -0.001 0.000 1.224 678 I CB 1.309 39.311 38.000 0.004 0.000 1.376 678 I HN 0.174 nan 8.210 nan 0.000 0.470 679 V N 5.196 125.084 119.914 -0.042 0.000 2.487 679 V HA 0.304 4.424 4.120 0.000 0.000 0.298 679 V C 0.030 176.099 176.094 -0.042 0.000 1.028 679 V CA -0.857 61.425 62.300 -0.032 0.000 0.860 679 V CB 2.461 34.272 31.823 -0.021 0.000 0.991 679 V HN 0.611 nan 8.190 nan 0.000 0.427 680 D N 3.564 123.946 120.400 -0.031 0.000 2.336 680 D HA 0.147 4.787 4.640 0.000 0.000 0.249 680 D C 0.788 177.073 176.300 -0.025 0.000 1.213 680 D CA -0.092 53.890 54.000 -0.031 0.000 0.870 680 D CB 1.962 42.748 40.800 -0.024 0.000 1.076 680 D HN 0.499 nan 8.370 nan 0.000 0.483 681 V N 2.054 121.952 119.914 -0.028 0.000 3.647 681 V HA 0.275 4.395 4.120 0.000 0.000 0.279 681 V C 1.164 177.247 176.094 -0.019 0.000 1.314 681 V CA -0.302 61.984 62.300 -0.022 0.000 1.125 681 V CB -0.434 31.375 31.823 -0.024 0.000 0.907 681 V HN 0.531 nan 8.190 nan 0.000 0.434 682 R N 0.668 121.156 120.500 -0.019 0.000 4.014 682 R HA -0.210 4.130 4.340 0.000 0.000 0.367 682 R C 0.566 176.856 176.300 -0.017 0.000 0.241 682 R CA 1.578 57.669 56.100 -0.016 0.000 1.193 682 R CB -1.956 28.337 30.300 -0.012 0.000 1.065 682 R HN 0.524 nan 8.270 nan 0.000 0.531 683 D N 1.703 122.095 120.400 -0.013 0.000 2.338 683 D HA 0.227 4.867 4.640 0.000 0.000 0.239 683 D C 0.498 176.791 176.300 -0.012 0.000 1.095 683 D CA 0.892 54.884 54.000 -0.013 0.000 0.888 683 D CB -0.113 40.681 40.800 -0.009 0.000 0.899 683 D HN 0.455 nan 8.370 nan 0.000 0.525 684 A N 0.149 122.961 122.820 -0.013 0.000 2.269 684 A HA 0.377 4.697 4.320 0.000 0.000 0.319 684 A C 1.259 178.833 177.584 -0.016 0.000 1.110 684 A CA -0.549 51.481 52.037 -0.012 0.000 0.847 684 A CB 1.302 20.295 19.000 -0.012 0.000 1.161 684 A HN 0.008 nan 8.150 nan 0.000 0.497 685 M N 0.126 119.717 119.600 -0.015 0.000 2.086 685 M HA 0.028 4.508 4.480 0.000 0.000 0.261 685 M C 1.361 177.648 176.300 -0.021 0.000 1.067 685 M CA 2.702 57.991 55.300 -0.019 0.000 1.116 685 M CB -0.125 32.465 32.600 -0.018 0.000 1.348 685 M HN 1.374 nan 8.290 nan 0.000 0.407 686 G N -1.954 106.834 108.800 -0.019 0.000 2.380 686 G HA2 -0.194 3.766 3.960 0.000 0.000 0.197 686 G HA3 -0.194 3.766 3.960 0.000 0.000 0.197 686 G C 0.968 175.857 174.900 -0.019 0.000 1.001 686 G CA 0.634 45.722 45.100 -0.020 0.000 0.668 686 G HN 0.652 nan 8.290 nan 0.000 0.483 687 A N 1.512 124.320 122.820 -0.020 0.000 1.859 687 A HA -0.171 4.149 4.320 0.000 0.000 0.218 687 A C 1.994 179.567 177.584 -0.018 0.000 1.242 687 A CA 2.784 54.808 52.037 -0.021 0.000 0.661 687 A CB -1.010 17.974 19.000 -0.026 0.000 0.842 687 A HN 0.657 nan 8.150 nan 0.000 0.455 688 N N -0.916 117.774 118.700 -0.017 0.000 2.104 688 N HA -0.094 4.646 4.740 0.000 0.000 0.190 688 N C 1.733 177.237 175.510 -0.011 0.000 1.024 688 N CA 1.940 54.982 53.050 -0.014 0.000 0.853 688 N CB -0.518 37.962 38.487 -0.012 0.000 1.008 688 N HN 0.553 nan 8.380 nan 0.000 0.424 689 T N 0.033 114.580 114.554 -0.011 0.000 2.652 689 T HA -0.108 4.242 4.350 0.000 0.000 0.267 689 T C 2.046 176.741 174.700 -0.009 0.000 1.039 689 T CA 1.037 63.131 62.100 -0.010 0.000 1.153 689 T CB -0.506 68.356 68.868 -0.011 0.000 0.863 689 T HN -0.010 nan 8.240 nan 0.000 0.428 690 V N 2.318 122.226 119.914 -0.011 0.000 2.358 690 V HA -0.134 3.986 4.120 0.000 0.000 0.246 690 V C 2.348 178.438 176.094 -0.007 0.000 1.047 690 V CA 1.460 63.755 62.300 -0.009 0.000 1.035 690 V CB -0.581 31.235 31.823 -0.012 0.000 0.658 690 V HN 0.442 nan 8.190 nan 0.000 0.452 691 N N -0.103 118.591 118.700 -0.010 0.000 2.289 691 N HA -0.121 4.619 4.740 0.000 0.000 0.184 691 N C 1.811 177.317 175.510 -0.006 0.000 1.016 691 N CA 1.724 54.768 53.050 -0.009 0.000 0.872 691 N CB -0.415 38.064 38.487 -0.013 0.000 0.973 691 N HN 0.453 nan 8.380 nan 0.000 0.433 692 T N 0.931 115.482 114.554 -0.005 0.000 2.896 692 T HA 0.084 4.434 4.350 0.000 0.000 0.263 692 T C 2.015 176.715 174.700 -0.000 0.000 1.050 692 T CA 0.730 62.828 62.100 -0.004 0.000 1.140 692 T CB 0.021 68.886 68.868 -0.005 0.000 0.877 692 T HN 0.194 nan 8.240 nan 0.000 0.457 693 M N 0.989 120.589 119.600 0.001 0.000 2.200 693 M HA 0.084 4.564 4.480 0.000 0.000 0.265 693 M C 2.833 179.138 176.300 0.008 0.000 1.066 693 M CA 1.174 56.476 55.300 0.004 0.000 1.127 693 M CB -0.429 32.174 32.600 0.005 0.000 1.379 693 M HN 0.267 nan 8.290 nan 0.000 0.420 694 A N 0.308 123.133 122.820 0.008 0.000 1.933 694 A HA -0.161 4.159 4.320 0.000 0.000 0.218 694 A C 1.955 179.546 177.584 0.012 0.000 1.175 694 A CA 1.606 53.651 52.037 0.013 0.000 0.628 694 A CB -0.573 18.432 19.000 0.009 0.000 0.814 694 A HN 0.508 nan 8.150 nan 0.000 0.444 695 E N -0.900 119.304 120.200 0.007 0.000 2.435 695 E HA 0.127 4.477 4.350 0.000 0.000 0.195 695 E C 1.931 178.535 176.600 0.006 0.000 1.029 695 E CA 0.470 56.873 56.400 0.005 0.000 0.865 695 E CB -0.018 29.683 29.700 0.001 0.000 0.833 695 E HN 0.618 nan 8.360 nan 0.000 0.510 696 A N 0.413 123.236 122.820 0.006 0.000 2.081 696 A HA -0.001 4.319 4.320 0.000 0.000 0.214 696 A C 2.131 179.720 177.584 0.008 0.000 1.158 696 A CA 0.383 52.423 52.037 0.006 0.000 0.724 696 A CB 0.226 19.229 19.000 0.005 0.000 0.826 696 A HN 0.082 nan 8.150 nan 0.000 0.463 697 V N -0.493 119.428 119.914 0.011 0.000 3.354 697 V HA -0.010 4.110 4.120 0.000 0.000 0.258 697 V C 2.795 178.898 176.094 0.016 0.000 1.159 697 V CA 0.959 63.268 62.300 0.014 0.000 1.125 697 V CB -0.531 31.303 31.823 0.018 0.000 0.774 697 V HN 0.551 nan 8.190 nan 0.000 0.464 698 A N 1.208 124.037 122.820 0.015 0.000 1.903 698 A HA -0.192 4.128 4.320 0.000 0.000 0.219 698 A C 0.480 178.072 177.584 0.014 0.000 1.191 698 A CA 2.388 54.434 52.037 0.016 0.000 0.638 698 A CB -1.867 17.141 19.000 0.014 0.000 0.823 698 A HN 0.516 nan 8.150 nan 0.000 0.451 699 P HA -0.147 nan 4.420 nan 0.000 0.214 699 P C 1.713 179.019 177.300 0.010 0.000 1.163 699 P CA 1.048 64.153 63.100 0.009 0.000 0.883 699 P CB -0.114 31.590 31.700 0.007 0.000 0.788 700 L N -1.353 119.876 121.223 0.010 0.000 2.079 700 L HA -0.138 4.202 4.340 0.000 0.000 0.210 700 L C 2.225 179.102 176.870 0.011 0.000 1.081 700 L CA 1.955 56.801 54.840 0.009 0.000 0.752 700 L CB -1.170 40.895 42.059 0.009 0.000 0.896 700 L HN -0.088 nan 8.230 nan 0.000 0.433 701 M N -1.236 118.373 119.600 0.015 0.000 2.175 701 M HA -0.190 4.290 4.480 0.000 0.000 0.264 701 M C 2.122 178.432 176.300 0.016 0.000 1.063 701 M CA 1.607 56.917 55.300 0.017 0.000 1.119 701 M CB -0.428 32.186 32.600 0.024 0.000 1.377 701 M HN 0.311 nan 8.290 nan 0.000 0.415 702 E N 0.480 120.689 120.200 0.015 0.000 2.077 702 E HA -0.154 4.196 4.350 0.000 0.000 0.193 702 E C 2.118 178.724 176.600 0.011 0.000 0.989 702 E CA 1.233 57.641 56.400 0.013 0.000 0.800 702 E CB -0.074 29.633 29.700 0.012 0.000 0.746 702 E HN 0.497 nan 8.360 nan 0.000 0.452 703 A N 1.089 123.915 122.820 0.009 0.000 1.902 703 A HA -0.166 4.154 4.320 0.000 0.000 0.217 703 A C 2.126 179.714 177.584 0.007 0.000 1.181 703 A CA 1.070 53.112 52.037 0.007 0.000 0.623 703 A CB -0.502 18.502 19.000 0.006 0.000 0.818 703 A HN 0.141 nan 8.150 nan 0.000 0.443 704 I N -0.101 120.474 120.570 0.008 0.000 2.286 704 I HA -0.182 3.988 4.170 0.000 0.000 0.245 704 I C 2.754 178.875 176.117 0.007 0.000 1.104 704 I CA 1.822 63.125 61.300 0.006 0.000 1.397 704 I CB -0.360 37.644 38.000 0.007 0.000 1.072 704 I HN 0.554 nan 8.210 nan 0.000 0.417 705 T N -2.548 112.012 114.554 0.010 0.000 3.044 705 T HA 0.209 4.559 4.350 0.000 0.000 0.255 705 T C 1.677 176.383 174.700 0.010 0.000 1.073 705 T CA 0.660 62.766 62.100 0.011 0.000 1.125 705 T CB 0.428 69.305 68.868 0.015 0.000 0.908 705 T HN 0.492 nan 8.240 nan 0.000 0.480 706 G N 0.711 109.517 108.800 0.010 0.000 2.159 706 G HA2 -0.037 3.923 3.960 0.000 0.000 0.256 706 G HA3 -0.037 3.923 3.960 0.000 0.000 0.256 706 G C 0.433 175.339 174.900 0.011 0.000 0.977 706 G CA 0.051 45.157 45.100 0.009 0.000 0.652 706 G HN 1.048 nan 8.290 nan 0.000 0.531 707 G N -1.252 107.556 108.800 0.014 0.000 2.613 707 G HA2 0.616 4.576 3.960 0.000 0.000 0.303 707 G HA3 0.616 4.576 3.960 0.000 0.000 0.303 707 G C -0.315 174.594 174.900 0.016 0.000 1.312 707 G CA 0.117 45.227 45.100 0.016 0.000 1.036 707 G HN 0.557 nan 8.290 nan 0.000 0.513 708 Q N -0.219 119.591 119.800 0.016 0.000 2.325 708 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 708 Q C -0.785 175.225 176.000 0.017 0.000 0.968 708 Q CA -0.586 55.226 55.803 0.014 0.000 0.877 708 Q CB 1.676 30.420 28.738 0.011 0.000 1.253 708 Q HN 0.259 nan 8.270 nan 0.000 0.448 709 V N 5.478 125.402 119.914 0.017 0.000 2.572 709 V HA 0.081 4.201 4.120 0.000 0.000 0.291 709 V C 0.956 177.058 176.094 0.014 0.000 1.039 709 V CA 0.200 62.511 62.300 0.019 0.000 1.055 709 V CB 0.863 32.697 31.823 0.018 0.000 0.969 709 V HN 0.851 nan 8.190 nan 0.000 0.482 710 R N 3.290 123.798 120.500 0.015 0.000 1.776 710 R HA 0.462 4.802 4.340 0.000 0.000 0.146 710 R C 0.008 176.310 176.300 0.005 0.000 2.057 710 R CA 0.005 56.109 56.100 0.007 0.000 1.641 710 R CB -0.041 30.262 30.300 0.005 0.000 1.256 710 R HN 0.470 nan 8.270 nan 0.000 0.478 711 L N 2.836 124.061 121.223 0.004 0.000 2.292 711 L HA 0.421 4.761 4.340 0.000 0.000 0.284 711 L C -0.260 176.613 176.870 0.006 0.000 1.065 711 L CA -0.262 54.578 54.840 -0.001 0.000 0.806 711 L CB 0.956 43.008 42.059 -0.010 0.000 1.175 711 L HN 0.111 nan 8.230 nan 0.000 0.431 712 R N 3.855 124.355 120.500 0.001 0.000 2.352 712 R HA 0.648 4.988 4.340 0.000 0.000 0.304 712 R C -1.209 175.086 176.300 -0.008 0.000 1.104 712 R CA -0.323 55.778 56.100 0.002 0.000 0.991 712 R CB 1.426 31.728 30.300 0.004 0.000 1.140 712 R HN 0.472 nan 8.270 nan 0.000 0.540 713 I N 1.644 122.205 120.570 -0.014 0.000 2.882 713 I HA 0.270 4.440 4.170 0.000 0.000 0.298 713 I C -1.186 174.911 176.117 -0.033 0.000 1.462 713 I CA -1.204 60.082 61.300 -0.023 0.000 1.000 713 I CB 1.805 39.790 38.000 -0.025 0.000 1.340 713 I HN 0.521 nan 8.210 nan 0.000 0.462 714 L N 3.026 124.231 121.223 -0.030 0.000 2.474 714 L HA 0.618 4.958 4.340 0.000 0.000 0.259 714 L C -0.179 176.668 176.870 -0.039 0.000 1.232 714 L CA 0.029 54.851 54.840 -0.029 0.000 0.821 714 L CB 0.746 42.795 42.059 -0.018 0.000 1.108 714 L HN 0.696 nan 8.230 nan 0.000 0.495 715 S N 0.268 115.951 115.700 -0.029 0.000 2.478 715 S HA 0.360 4.830 4.470 0.000 0.000 0.312 715 S C 0.427 175.036 174.600 0.015 0.000 1.094 715 S CA -0.852 57.328 58.200 -0.033 0.000 1.081 715 S CB 1.024 64.167 63.200 -0.096 0.000 1.007 715 S HN 0.817 nan 8.310 nan 0.000 0.475 716 N N 2.654 121.359 118.700 0.008 0.000 2.515 716 N HA 0.006 4.746 4.740 0.000 0.000 0.185 716 N C 0.221 175.760 175.510 0.048 0.000 1.109 716 N CA 0.246 53.309 53.050 0.021 0.000 0.903 716 N CB -0.154 38.339 38.487 0.009 0.000 0.969 716 N HN 0.521 nan 8.380 nan 0.000 0.450 717 L N 1.612 122.871 121.223 0.060 0.000 2.423 717 L HA 0.292 4.632 4.340 0.000 0.000 0.249 717 L C 0.248 177.210 176.870 0.153 0.000 1.276 717 L CA -0.664 54.233 54.840 0.095 0.000 1.199 717 L CB -0.610 41.495 42.059 0.076 0.000 1.407 717 L HN -0.121 nan 8.230 nan 0.000 0.410 718 A N 2.180 125.073 122.820 0.122 0.000 3.051 718 A HA 0.164 4.484 4.320 0.000 0.000 0.257 718 A C 0.998 178.628 177.584 0.077 0.000 1.785 718 A CA 0.054 52.166 52.037 0.125 0.000 1.420 718 A CB -0.972 18.046 19.000 0.030 0.000 1.063 718 A HN 0.744 nan 8.150 nan 0.000 0.630 719 D N -0.299 120.214 120.400 0.187 0.000 2.378 719 D HA -0.081 4.559 4.640 0.000 0.000 0.227 719 D C 0.804 177.165 176.300 0.102 0.000 1.012 719 D CA 0.452 54.540 54.000 0.145 0.000 0.905 719 D CB -0.185 40.810 40.800 0.325 0.000 0.895 719 D HN 0.527 nan 8.370 nan 0.000 0.532 720 L N -1.069 120.184 121.223 0.050 0.000 2.693 720 L HA 0.267 4.607 4.340 0.000 0.000 0.235 720 L C 1.200 178.035 176.870 -0.058 0.000 1.127 720 L CA -0.277 54.550 54.840 -0.022 0.000 0.914 720 L CB 0.306 42.292 42.059 -0.121 0.000 1.193 720 L HN -0.118 nan 8.230 nan 0.000 0.502 721 R N 1.400 121.860 120.500 -0.066 0.000 2.724 721 R HA 0.412 4.753 4.340 0.000 0.000 0.284 721 R C -0.995 175.248 176.300 -0.095 0.000 1.481 721 R CA -0.278 55.778 56.100 -0.073 0.000 1.652 721 R CB 0.253 30.512 30.300 -0.068 0.000 1.175 721 R HN 0.135 nan 8.270 nan 0.000 0.613 722 L N 1.647 122.812 121.223 -0.096 0.000 2.343 722 L HA 0.714 5.054 4.340 0.000 0.000 0.275 722 L C 0.060 176.875 176.870 -0.092 0.000 1.056 722 L CA -0.870 53.894 54.840 -0.127 0.000 0.804 722 L CB 1.778 43.765 42.059 -0.120 0.000 1.203 722 L HN 0.407 nan 8.230 nan 0.000 0.440 723 A N 2.925 125.685 122.820 -0.100 0.000 2.386 723 A HA 0.887 5.207 4.320 0.000 0.000 0.311 723 A C -0.845 176.700 177.584 -0.065 0.000 1.068 723 A CA -0.704 51.290 52.037 -0.072 0.000 0.743 723 A CB 1.425 20.381 19.000 -0.073 0.000 1.258 723 A HN 0.805 nan 8.150 nan 0.000 0.429 724 R N 0.303 120.777 120.500 -0.044 0.000 2.673 724 R HA 0.784 5.124 4.340 0.000 0.000 0.281 724 R C -0.825 175.466 176.300 -0.014 0.000 0.991 724 R CA -0.552 55.528 56.100 -0.033 0.000 0.896 724 R CB 2.500 32.785 30.300 -0.026 0.000 1.201 724 R HN 0.974 nan 8.270 nan 0.000 0.457 725 A N 2.022 124.838 122.820 -0.008 0.000 2.475 725 A HA 0.578 4.898 4.320 0.000 0.000 0.301 725 A C -1.331 176.273 177.584 0.033 0.000 1.059 725 A CA -0.728 51.334 52.037 0.042 0.000 0.710 725 A CB 2.021 21.056 19.000 0.058 0.000 1.288 725 A HN 0.657 nan 8.150 nan 0.000 0.408 726 Q N -0.178 119.668 119.800 0.076 0.000 2.423 726 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 726 Q C -1.473 174.536 176.000 0.016 0.000 1.097 726 Q CA -0.835 54.967 55.803 -0.002 0.000 0.809 726 Q CB 2.884 31.603 28.738 -0.031 0.000 1.391 726 Q HN 0.726 nan 8.270 nan 0.000 0.428 727 V N 1.027 120.888 119.914 -0.088 0.000 3.087 727 V HA 0.705 4.825 4.120 0.000 0.000 0.306 727 V C -1.851 174.167 176.094 -0.127 0.000 1.187 727 V CA -0.585 61.597 62.300 -0.196 0.000 0.999 727 V CB 2.499 34.211 31.823 -0.186 0.000 1.049 727 V HN 0.774 nan 8.190 nan 0.000 0.431 728 R N 4.817 125.226 120.500 -0.152 0.000 2.574 728 R HA 0.735 5.075 4.340 0.000 0.000 0.288 728 R C -2.001 174.227 176.300 -0.120 0.000 1.004 728 R CA -0.599 55.454 56.100 -0.078 0.000 0.895 728 R CB 1.708 31.974 30.300 -0.057 0.000 1.191 728 R HN 0.655 nan 8.270 nan 0.000 0.444 729 I N 3.249 123.769 120.570 -0.084 0.000 2.582 729 I HA 0.274 4.444 4.170 0.000 0.000 0.292 729 I C 0.282 176.281 176.117 -0.197 0.000 1.066 729 I CA -0.620 60.597 61.300 -0.138 0.000 1.053 729 I CB 1.926 39.873 38.000 -0.088 0.000 1.241 729 I HN 0.789 nan 8.210 nan 0.000 0.421 730 T N 2.248 116.636 114.554 -0.277 0.000 2.928 730 T HA 0.452 4.802 4.350 0.000 0.000 0.284 730 T C -1.670 172.956 174.700 -0.123 0.000 1.008 730 T CA -1.773 60.132 62.100 -0.326 0.000 1.057 730 T CB 1.931 70.548 68.868 -0.418 0.000 1.018 730 T HN 0.428 nan 8.240 nan 0.000 0.493 731 P HA -0.190 nan 4.420 nan 0.000 0.216 731 P C 1.407 178.702 177.300 -0.008 0.000 1.150 731 P CA 1.193 64.291 63.100 -0.004 0.000 0.837 731 P CB 0.214 31.935 31.700 0.036 0.000 0.786 732 Q N 0.759 120.550 119.800 -0.016 0.000 2.181 732 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 732 Q C 2.285 178.277 176.000 -0.014 0.000 0.980 732 Q CA 1.783 57.581 55.803 -0.008 0.000 0.862 732 Q CB -0.912 27.819 28.738 -0.011 0.000 0.905 732 Q HN 0.353 nan 8.270 nan 0.000 0.429 733 Q N -1.006 118.770 119.800 -0.040 0.000 2.435 733 Q HA 0.073 4.413 4.340 0.000 0.000 0.207 733 Q C 1.021 177.005 176.000 -0.027 0.000 0.956 733 Q CA 0.536 56.315 55.803 -0.040 0.000 0.917 733 Q CB 0.357 29.044 28.738 -0.085 0.000 0.997 733 Q HN 0.368 nan 8.270 nan 0.000 0.497 734 L N 0.259 121.468 121.223 -0.023 0.000 2.728 734 L HA 0.182 4.522 4.340 0.000 0.000 0.238 734 L C 0.517 177.408 176.870 0.035 0.000 1.143 734 L CA -0.212 54.622 54.840 -0.010 0.000 0.937 734 L CB 0.418 42.454 42.059 -0.038 0.000 1.225 734 L HN 0.127 nan 8.230 nan 0.000 0.507 735 E N 1.892 122.117 120.200 0.042 0.000 2.366 735 E HA 0.078 4.428 4.350 0.000 0.000 0.266 735 E C -0.076 176.570 176.600 0.077 0.000 1.015 735 E CA -0.037 56.401 56.400 0.063 0.000 0.906 735 E CB 0.750 30.478 29.700 0.046 0.000 0.979 735 E HN 0.164 nan 8.360 nan 0.000 0.443 736 T N 0.661 115.278 114.554 0.106 0.000 2.938 736 T HA 0.559 4.909 4.350 0.000 0.000 0.285 736 T C 0.959 175.682 174.700 0.038 0.000 1.028 736 T CA -0.264 61.892 62.100 0.093 0.000 1.005 736 T CB 1.571 70.534 68.868 0.159 0.000 1.157 736 T HN 0.392 nan 8.240 nan 0.000 0.550 737 A N -0.120 122.701 122.820 0.002 0.000 2.121 737 A HA 0.072 4.392 4.320 0.000 0.000 0.218 737 A C 1.815 179.332 177.584 -0.112 0.000 1.154 737 A CA 1.181 53.194 52.037 -0.040 0.000 0.679 737 A CB -0.830 18.148 19.000 -0.037 0.000 0.795 737 A HN 0.852 nan 8.150 nan 0.000 0.458 738 E N -1.583 118.502 120.200 -0.192 0.000 2.201 738 E HA 0.288 4.638 4.350 0.000 0.000 0.193 738 E C -0.363 175.821 176.600 -0.693 0.000 0.957 738 E CA 0.429 56.522 56.400 -0.511 0.000 0.858 738 E CB 0.068 29.314 29.700 -0.758 0.000 0.816 738 E HN 0.583 nan 8.360 nan 0.000 0.475 739 F N 0.135 120.088 119.950 0.006 0.000 2.577 739 F HA 0.439 4.966 4.527 0.000 0.000 0.318 739 F C 0.518 176.321 175.800 0.005 0.000 1.065 739 F CA -1.532 56.471 58.000 0.005 0.000 0.929 739 F CB 1.468 40.470 39.000 0.004 0.000 1.237 739 F HN -0.259 nan 8.300 nan 0.000 0.468 740 S N 0.132 115.954 115.700 0.204 0.000 2.614 740 S HA 0.378 4.848 4.470 0.000 0.000 0.265 740 S C 1.178 175.841 174.600 0.105 0.000 1.303 740 S CA -0.204 58.065 58.200 0.114 0.000 1.000 740 S CB 1.151 64.401 63.200 0.084 0.000 0.935 740 S HN 0.926 nan 8.310 nan 0.000 0.551 741 G N 0.397 109.236 108.800 0.065 0.000 2.422 741 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 741 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 741 G C 1.089 176.009 174.900 0.033 0.000 1.146 741 G CA 0.717 45.842 45.100 0.042 0.000 0.769 741 G HN 0.754 nan 8.290 nan 0.000 0.547 742 E N 0.800 121.025 120.200 0.042 0.000 2.077 742 E HA 0.041 4.391 4.350 0.000 0.000 0.193 742 E C 2.800 179.415 176.600 0.025 0.000 0.989 742 E CA 1.157 57.579 56.400 0.037 0.000 0.800 742 E CB -0.427 29.298 29.700 0.042 0.000 0.746 742 E HN 0.368 nan 8.360 nan 0.000 0.452 743 A N 0.391 123.235 122.820 0.038 0.000 1.902 743 A HA -0.152 4.168 4.320 0.000 0.000 0.217 743 A C 2.466 180.006 177.584 -0.074 0.000 1.181 743 A CA 1.415 53.459 52.037 0.011 0.000 0.623 743 A CB -0.722 18.333 19.000 0.092 0.000 0.818 743 A HN 0.150 nan 8.150 nan 0.000 0.443 744 V N 0.257 120.133 119.914 -0.064 0.000 2.295 744 V HA -0.284 3.836 4.120 0.000 0.000 0.246 744 V C 2.415 178.451 176.094 -0.098 0.000 1.049 744 V CA 2.066 64.294 62.300 -0.120 0.000 1.024 744 V CB -0.710 31.077 31.823 -0.060 0.000 0.648 744 V HN 0.574 nan 8.190 nan 0.000 0.447 745 I N -0.243 120.296 120.570 -0.051 0.000 2.208 745 I HA -0.199 3.971 4.170 0.000 0.000 0.245 745 I C 2.654 178.761 176.117 -0.018 0.000 1.097 745 I CA 1.317 62.598 61.300 -0.032 0.000 1.363 745 I CB -0.374 37.630 38.000 0.008 0.000 1.051 745 I HN 0.340 nan 8.210 nan 0.000 0.413 746 E N 0.711 120.900 120.200 -0.018 0.000 2.106 746 E HA -0.147 4.203 4.350 0.000 0.000 0.192 746 E C 2.256 178.841 176.600 -0.025 0.000 0.984 746 E CA 1.364 57.761 56.400 -0.006 0.000 0.806 746 E CB -0.490 29.206 29.700 -0.007 0.000 0.750 746 E HN 0.566 nan 8.360 nan 0.000 0.458 747 G N 1.155 109.909 108.800 -0.077 0.000 2.408 747 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 747 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 747 G C 1.747 176.613 174.900 -0.058 0.000 1.150 747 G CA 0.334 45.376 45.100 -0.097 0.000 0.776 747 G HN 0.181 nan 8.290 nan 0.000 0.542 748 I N 0.360 120.885 120.570 -0.075 0.000 2.315 748 I HA -0.086 4.084 4.170 0.000 0.000 0.248 748 I C 2.612 178.740 176.117 0.020 0.000 1.117 748 I CA 0.557 61.802 61.300 -0.092 0.000 1.404 748 I CB -0.121 37.751 38.000 -0.212 0.000 1.071 748 I HN 0.127 nan 8.210 nan 0.000 0.419 749 L N 0.145 121.410 121.223 0.070 0.000 2.083 749 L HA -0.221 4.119 4.340 0.000 0.000 0.209 749 L C 2.106 179.085 176.870 0.182 0.000 1.083 749 L CA 1.134 56.083 54.840 0.182 0.000 0.752 749 L CB -0.693 41.455 42.059 0.147 0.000 0.899 749 L HN 0.272 nan 8.230 nan 0.000 0.433 750 D N 0.354 120.814 120.400 0.099 0.000 2.117 750 D HA -0.151 4.489 4.640 0.000 0.000 0.197 750 D C 2.241 178.624 176.300 0.140 0.000 0.987 750 D CA 1.522 55.571 54.000 0.082 0.000 0.829 750 D CB 0.032 40.846 40.800 0.024 0.000 0.961 750 D HN 0.309 nan 8.370 nan 0.000 0.460 751 A N 0.362 123.276 122.820 0.156 0.000 1.902 751 A HA -0.220 4.100 4.320 0.000 0.000 0.217 751 A C 2.189 179.933 177.584 0.268 0.000 1.181 751 A CA 1.255 53.432 52.037 0.234 0.000 0.623 751 A CB -0.982 18.115 19.000 0.160 0.000 0.818 751 A HN 0.323 nan 8.150 nan 0.000 0.443 752 Y N 0.788 121.176 120.300 0.147 0.000 2.145 752 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 752 Y C 2.595 178.558 175.900 0.104 0.000 1.145 752 Y CA 1.089 59.284 58.100 0.158 0.000 1.148 752 Y CB -0.785 37.837 38.460 0.270 0.000 0.981 752 Y HN 0.291 nan 8.280 nan 0.000 0.507 753 A N 0.353 123.112 122.820 -0.103 0.000 1.940 753 A HA -0.220 4.100 4.320 0.000 0.000 0.219 753 A C 2.199 179.758 177.584 -0.042 0.000 1.176 753 A CA 1.652 53.581 52.037 -0.181 0.000 0.631 753 A CB -1.573 17.419 19.000 -0.013 0.000 0.814 753 A HN 0.609 nan 8.150 nan 0.000 0.446 754 F N 1.257 121.148 119.950 -0.099 0.000 2.095 754 F HA -0.105 4.422 4.527 0.000 0.000 0.298 754 F C 2.472 178.238 175.800 -0.058 0.000 1.104 754 F CA 0.995 58.968 58.000 -0.045 0.000 1.232 754 F CB -0.976 38.026 39.000 0.004 0.000 0.987 754 F HN 0.254 nan 8.300 nan 0.000 0.475 755 A N 0.203 122.910 122.820 -0.188 0.000 1.969 755 A HA 0.097 4.417 4.320 0.000 0.000 0.218 755 A C 2.411 179.842 177.584 -0.256 0.000 1.169 755 A CA 1.483 53.310 52.037 -0.349 0.000 0.635 755 A CB -1.400 17.271 19.000 -0.548 0.000 0.810 755 A HN 0.460 nan 8.150 nan 0.000 0.445 756 A N -0.256 122.381 122.820 -0.305 0.000 2.015 756 A HA 0.101 4.421 4.320 0.000 0.000 0.219 756 A C 2.109 179.674 177.584 -0.032 0.000 1.163 756 A CA 1.914 53.807 52.037 -0.240 0.000 0.646 756 A CB -0.664 18.064 19.000 -0.452 0.000 0.806 756 A HN 1.144 nan 8.150 nan 0.000 0.448 757 V N -3.440 116.483 119.914 0.015 0.000 3.379 757 V HA 0.222 4.342 4.120 0.000 0.000 0.249 757 V C 0.229 176.460 176.094 0.228 0.000 1.184 757 V CA 0.738 63.094 62.300 0.094 0.000 1.106 757 V CB -0.000 31.859 31.823 0.060 0.000 0.826 757 V HN 0.297 nan 8.190 nan 0.000 0.465 758 D N 0.917 121.419 120.400 0.169 0.000 2.441 758 D HA 0.439 5.079 4.640 0.000 0.000 0.231 758 D C -1.992 174.336 176.300 0.047 0.000 1.073 758 D CA -2.383 51.717 54.000 0.167 0.000 0.850 758 D CB 2.055 43.013 40.800 0.262 0.000 1.062 758 D HN 0.034 nan 8.370 nan 0.000 0.524 759 P HA -0.142 nan 4.420 nan 0.000 0.218 759 P C 0.743 177.960 177.300 -0.138 0.000 1.146 759 P CA 1.075 64.126 63.100 -0.082 0.000 0.813 759 P CB 0.037 31.589 31.700 -0.246 0.000 0.778 760 Y N -0.795 119.487 120.300 -0.029 0.000 2.293 760 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 760 Y C 2.694 178.543 175.900 -0.084 0.000 1.137 760 Y CA 1.146 59.222 58.100 -0.040 0.000 1.202 760 Y CB -0.297 38.164 38.460 0.002 0.000 0.990 760 Y HN -0.135 nan 8.280 nan 0.000 0.537 761 R N 0.377 120.826 120.500 -0.086 0.000 2.112 761 R HA 0.107 4.447 4.340 0.000 0.000 0.216 761 R C 2.165 178.400 176.300 -0.108 0.000 1.080 761 R CA 1.125 57.046 56.100 -0.298 0.000 0.996 761 R CB -0.629 29.003 30.300 -1.113 0.000 0.902 761 R HN 0.097 nan 8.270 nan 0.000 0.449 762 A N 1.058 123.846 122.820 -0.053 0.000 1.908 762 A HA -0.082 4.238 4.320 0.000 0.000 0.218 762 A C 2.432 180.198 177.584 0.303 0.000 1.181 762 A CA 1.821 53.900 52.037 0.071 0.000 0.627 762 A CB -1.145 17.890 19.000 0.058 0.000 0.818 762 A HN 0.530 nan 8.150 nan 0.000 0.445 763 A N -0.938 122.079 122.820 0.328 0.000 1.908 763 A HA -0.109 4.211 4.320 0.000 0.000 0.218 763 A C 2.317 180.031 177.584 0.216 0.000 1.181 763 A CA 2.398 54.606 52.037 0.284 0.000 0.627 763 A CB -1.263 17.726 19.000 -0.019 0.000 0.818 763 A HN 0.467 nan 8.150 nan 0.000 0.445 764 T N -1.332 113.311 114.554 0.148 0.000 2.812 764 T HA -0.127 4.223 4.350 0.000 0.000 0.264 764 T C 1.905 176.700 174.700 0.159 0.000 1.042 764 T CA 1.234 63.408 62.100 0.124 0.000 1.140 764 T CB -0.495 68.424 68.868 0.085 0.000 0.870 764 T HN 0.667 nan 8.240 nan 0.000 0.445 765 H N 2.073 121.187 119.070 0.072 0.000 2.290 765 H HA -0.070 4.486 4.556 0.000 0.000 0.298 765 H C 1.896 177.295 175.328 0.117 0.000 1.087 765 H CA 1.629 57.728 56.048 0.085 0.000 1.291 765 H CB -0.186 29.619 29.762 0.072 0.000 1.369 765 H HN 0.177 nan 8.280 nan 0.000 0.492 766 N N 0.999 119.891 118.700 0.319 0.000 2.244 766 N HA -0.120 4.620 4.740 0.000 0.000 0.183 766 N C 2.021 177.640 175.510 0.181 0.000 1.016 766 N CA 0.412 53.602 53.050 0.234 0.000 0.866 766 N CB -0.244 38.402 38.487 0.265 0.000 0.980 766 N HN 0.325 nan 8.380 nan 0.000 0.430 767 K N 1.325 121.853 120.400 0.214 0.000 2.057 767 K HA -0.058 4.262 4.320 0.000 0.000 0.207 767 K C 1.856 178.509 176.600 0.087 0.000 1.049 767 K CA 1.286 57.675 56.287 0.170 0.000 0.931 767 K CB -0.680 31.900 32.500 0.134 0.000 0.714 767 K HN 0.197 nan 8.250 nan 0.000 0.440 768 G N 1.445 110.276 108.800 0.052 0.000 2.422 768 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 768 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 768 G C 1.744 176.647 174.900 0.006 0.000 1.146 768 G CA 0.788 45.895 45.100 0.012 0.000 0.769 768 G HN 0.318 nan 8.290 nan 0.000 0.547 769 I N 0.624 121.196 120.570 0.004 0.000 2.226 769 I HA -0.144 4.026 4.170 0.000 0.000 0.245 769 I C 2.536 178.658 176.117 0.007 0.000 1.100 769 I CA 0.819 62.123 61.300 0.007 0.000 1.374 769 I CB -0.152 37.856 38.000 0.014 0.000 1.057 769 I HN 0.109 nan 8.210 nan 0.000 0.413 770 M N -0.011 119.602 119.600 0.022 0.000 2.476 770 M HA -0.085 4.395 4.480 0.000 0.000 0.262 770 M C 1.641 177.945 176.300 0.007 0.000 1.079 770 M CA 1.108 56.421 55.300 0.023 0.000 1.104 770 M CB -1.620 31.023 32.600 0.072 0.000 1.409 770 M HN 0.199 nan 8.290 nan 0.000 0.467 771 N N 0.783 119.487 118.700 0.007 0.000 2.309 771 N HA -0.050 4.690 4.740 0.000 0.000 0.182 771 N C 1.831 177.326 175.510 -0.024 0.000 1.018 771 N CA 1.443 54.487 53.050 -0.010 0.000 0.876 771 N CB -0.308 38.180 38.487 0.002 0.000 0.972 771 N HN 0.484 nan 8.380 nan 0.000 0.434 772 G N -0.111 108.677 108.800 -0.020 0.000 2.459 772 G HA2 0.023 3.983 3.960 0.000 0.000 0.213 772 G HA3 0.023 3.983 3.960 0.000 0.000 0.213 772 G C 1.617 176.473 174.900 -0.072 0.000 1.155 772 G CA -0.003 45.075 45.100 -0.038 0.000 0.811 772 G HN 0.204 nan 8.290 nan 0.000 0.534 773 I N 0.912 121.447 120.570 -0.057 0.000 2.235 773 I HA -0.042 4.128 4.170 0.000 0.000 0.241 773 I C 2.203 178.290 176.117 -0.050 0.000 1.085 773 I CA 0.897 62.160 61.300 -0.063 0.000 1.378 773 I CB -0.178 37.796 38.000 -0.043 0.000 1.076 773 I HN -0.013 nan 8.210 nan 0.000 0.415 774 D N 1.128 121.508 120.400 -0.032 0.000 2.133 774 D HA -0.153 4.487 4.640 0.000 0.000 0.195 774 D C -0.595 175.654 176.300 -0.084 0.000 0.997 774 D CA 1.583 55.563 54.000 -0.034 0.000 0.840 774 D CB -1.601 39.156 40.800 -0.072 0.000 0.947 774 D HN 0.249 nan 8.370 nan 0.000 0.452 775 P HA -0.099 nan 4.420 nan 0.000 0.218 775 P C 1.548 178.774 177.300 -0.123 0.000 1.148 775 P CA 0.646 63.669 63.100 -0.128 0.000 0.822 775 P CB 0.065 31.692 31.700 -0.122 0.000 0.784 776 L N -1.298 119.855 121.223 -0.116 0.000 2.179 776 L HA -0.056 4.284 4.340 0.000 0.000 0.208 776 L C 1.894 178.722 176.870 -0.069 0.000 1.096 776 L CA 1.691 56.458 54.840 -0.122 0.000 0.779 776 L CB -0.999 40.972 42.059 -0.146 0.000 0.922 776 L HN -0.162 nan 8.230 nan 0.000 0.443 777 I N -0.968 119.586 120.570 -0.028 0.000 2.202 777 I HA -0.195 3.975 4.170 0.000 0.000 0.242 777 I C 2.546 178.701 176.117 0.064 0.000 1.091 777 I CA 1.156 62.476 61.300 0.033 0.000 1.368 777 I CB -1.381 36.678 38.000 0.099 0.000 1.058 777 I HN 0.082 nan 8.210 nan 0.000 0.410 778 V N 1.565 121.510 119.914 0.051 0.000 2.295 778 V HA -0.247 3.873 4.120 0.000 0.000 0.246 778 V C 2.842 178.945 176.094 0.015 0.000 1.049 778 V CA 1.803 64.141 62.300 0.063 0.000 1.024 778 V CB -1.214 30.580 31.823 -0.049 0.000 0.648 778 V HN 0.464 nan 8.190 nan 0.000 0.447 779 A N 0.502 123.303 122.820 -0.033 0.000 2.024 779 A HA -0.196 4.124 4.320 0.000 0.000 0.220 779 A C 2.171 179.751 177.584 -0.006 0.000 1.164 779 A CA 2.227 54.246 52.037 -0.030 0.000 0.643 779 A CB -0.715 18.204 19.000 -0.135 0.000 0.806 779 A HN 0.662 nan 8.150 nan 0.000 0.451 780 T N -4.717 109.830 114.554 -0.010 0.000 3.186 780 T HA 0.439 4.789 4.350 0.000 0.000 0.257 780 T C 1.191 175.897 174.700 0.010 0.000 1.029 780 T CA 0.866 62.965 62.100 -0.002 0.000 0.916 780 T CB -0.030 68.833 68.868 -0.008 0.000 1.041 780 T HN 1.612 nan 8.240 nan 0.000 0.562 781 G N 1.381 110.188 108.800 0.012 0.000 2.168 781 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 781 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 781 G C -0.054 174.886 174.900 0.067 0.000 0.997 781 G CA 0.146 45.274 45.100 0.046 0.000 0.708 781 G HN 0.662 nan 8.290 nan 0.000 0.520 782 N N 0.042 118.783 118.700 0.069 0.000 2.434 782 N HA 0.440 5.180 4.740 0.000 0.000 0.266 782 N C -0.328 175.232 175.510 0.083 0.000 1.223 782 N CA -0.442 52.643 53.050 0.058 0.000 0.972 782 N CB 0.566 39.078 38.487 0.041 0.000 1.207 782 N HN 0.121 nan 8.380 nan 0.000 0.525 783 D N 0.742 121.152 120.400 0.017 0.000 2.352 783 D HA 0.005 4.645 4.640 0.000 0.000 0.245 783 D C 0.308 176.598 176.300 -0.016 0.000 1.224 783 D CA -0.391 53.566 54.000 -0.072 0.000 0.879 783 D CB 0.199 40.933 40.800 -0.109 0.000 1.057 783 D HN 0.605 nan 8.370 nan 0.000 0.491 784 W N 4.961 126.259 121.300 -0.004 0.000 2.678 784 W HA 0.080 4.740 4.660 0.000 0.000 0.256 784 W C 1.274 177.799 176.519 0.009 0.000 1.280 784 W CA -0.046 57.298 57.345 -0.002 0.000 1.345 784 W CB -0.172 29.286 29.460 -0.002 0.000 1.118 784 W HN 0.220 nan 8.180 nan 0.000 0.629 785 R N 1.304 121.550 120.500 -0.422 0.000 2.090 785 R HA 0.051 4.391 4.340 0.000 0.000 0.228 785 R C 2.588 178.848 176.300 -0.066 0.000 1.110 785 R CA 2.043 58.007 56.100 -0.226 0.000 0.973 785 R CB -1.219 28.875 30.300 -0.344 0.000 0.869 785 R HN 0.298 nan 8.270 nan 0.000 0.440 786 A N 0.222 122.993 122.820 -0.082 0.000 1.902 786 A HA -0.106 4.214 4.320 0.000 0.000 0.217 786 A C 2.239 179.831 177.584 0.013 0.000 1.181 786 A CA 1.594 53.612 52.037 -0.032 0.000 0.623 786 A CB -0.633 18.341 19.000 -0.043 0.000 0.818 786 A HN 0.110 nan 8.150 nan 0.000 0.443 787 V N 0.191 120.126 119.914 0.035 0.000 2.427 787 V HA -0.189 3.931 4.120 0.000 0.000 0.248 787 V C 2.521 178.656 176.094 0.069 0.000 1.051 787 V CA 1.969 64.297 62.300 0.046 0.000 1.048 787 V CB -0.696 31.165 31.823 0.063 0.000 0.666 787 V HN 0.511 nan 8.190 nan 0.000 0.456 788 E N 0.435 120.712 120.200 0.127 0.000 2.072 788 E HA -0.167 4.183 4.350 0.000 0.000 0.191 788 E C 2.390 179.121 176.600 0.217 0.000 0.985 788 E CA 1.496 58.013 56.400 0.196 0.000 0.801 788 E CB -0.371 29.491 29.700 0.270 0.000 0.750 788 E HN 0.565 nan 8.360 nan 0.000 0.452 789 A N 1.087 123.994 122.820 0.144 0.000 1.902 789 A HA -0.075 4.245 4.320 0.000 0.000 0.217 789 A C 2.486 180.143 177.584 0.122 0.000 1.181 789 A CA 1.885 54.000 52.037 0.130 0.000 0.623 789 A CB -1.041 17.998 19.000 0.065 0.000 0.818 789 A HN 0.337 nan 8.150 nan 0.000 0.443 790 G N -0.590 108.257 108.800 0.079 0.000 2.422 790 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 790 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 790 G C 1.708 176.653 174.900 0.076 0.000 1.146 790 G CA 1.463 46.603 45.100 0.067 0.000 0.769 790 G HN 0.762 nan 8.290 nan 0.000 0.547 791 A N 0.698 123.537 122.820 0.032 0.000 1.855 791 A HA -0.025 4.295 4.320 0.000 0.000 0.215 791 A C 2.118 179.695 177.584 -0.010 0.000 1.191 791 A CA 1.866 53.880 52.037 -0.038 0.000 0.613 791 A CB -0.757 18.145 19.000 -0.163 0.000 0.829 791 A HN 0.481 nan 8.150 nan 0.000 0.442 792 H N -0.650 118.518 119.070 0.163 0.000 2.389 792 H HA 0.154 4.710 4.556 0.000 0.000 0.299 792 H C 2.372 177.831 175.328 0.218 0.000 1.081 792 H CA 1.209 57.396 56.048 0.232 0.000 1.345 792 H CB -0.032 29.873 29.762 0.239 0.000 1.393 792 H HN 0.528 nan 8.280 nan 0.000 0.520 793 A N 0.237 123.216 122.820 0.265 0.000 1.930 793 A HA -0.214 4.106 4.320 0.000 0.000 0.217 793 A C 2.011 179.696 177.584 0.170 0.000 1.175 793 A CA 1.320 53.471 52.037 0.191 0.000 0.627 793 A CB -0.816 18.270 19.000 0.142 0.000 0.815 793 A HN 0.541 nan 8.150 nan 0.000 0.443 794 Y N 0.613 120.942 120.300 0.048 0.000 2.242 794 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 794 Y C 2.540 178.431 175.900 -0.014 0.000 1.137 794 Y CA 0.865 58.975 58.100 0.016 0.000 1.181 794 Y CB -0.381 38.081 38.460 0.003 0.000 0.989 794 Y HN 0.303 nan 8.280 nan 0.000 0.527 795 A N -0.801 122.032 122.820 0.021 0.000 2.070 795 A HA -0.190 4.130 4.320 0.000 0.000 0.220 795 A C 1.755 179.190 177.584 -0.248 0.000 1.159 795 A CA 1.412 53.338 52.037 -0.184 0.000 0.656 795 A CB -1.431 17.364 19.000 -0.342 0.000 0.800 795 A HN 0.703 nan 8.150 nan 0.000 0.453 796 C N -1.351 117.900 119.300 -0.083 0.000 2.741 796 C HA 0.523 4.983 4.460 0.000 0.000 0.267 796 C C 1.800 176.771 174.990 -0.031 0.000 1.549 796 C CA -0.201 58.807 59.018 -0.016 0.000 1.772 796 C CB -1.374 26.462 27.740 0.159 0.000 2.962 796 C HN 0.680 nan 8.230 nan 0.000 0.514 797 R N 1.877 122.307 120.500 -0.117 0.000 2.115 797 R HA -0.076 4.264 4.340 0.000 0.000 0.230 797 R C 1.756 178.013 176.300 -0.072 0.000 1.111 797 R CA 2.011 58.047 56.100 -0.107 0.000 0.976 797 R CB -0.823 29.349 30.300 -0.214 0.000 0.870 797 R HN 0.593 nan 8.270 nan 0.000 0.445 798 S N -0.614 115.042 115.700 -0.074 0.000 2.555 798 S HA 0.145 4.615 4.470 0.000 0.000 0.230 798 S C 1.510 176.116 174.600 0.011 0.000 0.978 798 S CA 0.440 58.620 58.200 -0.033 0.000 0.934 798 S CB 0.218 63.399 63.200 -0.031 0.000 0.766 798 S HN 0.719 nan 8.310 nan 0.000 0.533 799 G N 0.272 109.088 108.800 0.027 0.000 2.218 799 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 799 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 799 G C -0.075 174.884 174.900 0.099 0.000 0.994 799 G CA 0.107 45.237 45.100 0.050 0.000 0.637 799 G HN 0.783 nan 8.290 nan 0.000 0.505 800 H N -0.690 118.378 119.070 -0.003 0.000 2.609 800 H HA 0.485 5.041 4.556 0.000 0.000 0.344 800 H C -1.066 174.275 175.328 0.022 0.000 1.040 800 H CA -0.834 55.222 56.048 0.013 0.000 1.216 800 H CB 1.286 31.043 29.762 -0.009 0.000 1.529 800 H HN 0.122 nan 8.280 nan 0.000 0.519 801 Y N 5.222 125.254 120.300 -0.446 0.000 2.637 801 Y HA 0.295 4.845 4.550 0.000 0.000 0.350 801 Y C 0.133 175.855 175.900 -0.297 0.000 1.069 801 Y CA 0.867 58.792 58.100 -0.291 0.000 1.397 801 Y CB -0.044 38.264 38.460 -0.253 0.000 1.163 801 Y HN 0.734 nan 8.280 nan 0.000 0.527 802 G N 2.630 111.155 108.800 -0.458 0.000 3.209 802 G HA2 0.335 4.295 3.960 0.000 0.000 0.236 802 G HA3 0.335 4.295 3.960 0.000 0.000 0.236 802 G C -1.138 173.562 174.900 -0.332 0.000 1.329 802 G CA -0.916 44.031 45.100 -0.255 0.000 1.015 802 G HN 0.527 nan 8.290 nan 0.000 0.571 803 S N -0.956 114.649 115.700 -0.158 0.000 2.523 803 S HA 0.241 4.711 4.470 0.000 0.000 0.275 803 S C 1.412 176.048 174.600 0.060 0.000 1.281 803 S CA -0.662 57.507 58.200 -0.051 0.000 1.050 803 S CB 0.579 63.735 63.200 -0.074 0.000 0.937 803 S HN 0.382 nan 8.310 nan 0.000 0.492 804 L N 3.643 124.934 121.223 0.113 0.000 2.217 804 L HA 0.064 4.404 4.340 0.000 0.000 0.211 804 L C 1.502 178.443 176.870 0.119 0.000 1.107 804 L CA 0.688 55.593 54.840 0.107 0.000 0.783 804 L CB -0.565 41.544 42.059 0.083 0.000 0.919 804 L HN 0.758 nan 8.230 nan 0.000 0.442 805 T N -2.835 111.833 114.554 0.190 0.000 2.923 805 T HA 0.523 4.873 4.350 0.000 0.000 0.281 805 T C 0.031 174.703 174.700 -0.047 0.000 0.995 805 T CA -0.484 61.646 62.100 0.050 0.000 0.985 805 T CB 1.849 70.790 68.868 0.121 0.000 1.114 805 T HN 0.127 nan 8.240 nan 0.000 0.548 806 T N -1.826 112.445 114.554 -0.471 0.000 2.909 806 T HA 0.635 4.985 4.350 0.000 0.000 0.299 806 T C -1.915 172.066 174.700 -1.198 0.000 1.073 806 T CA -0.928 60.711 62.100 -0.769 0.000 0.999 806 T CB 1.117 69.772 68.868 -0.355 0.000 1.098 806 T HN 0.802 nan 8.240 nan 0.000 0.477 807 W N 0.903 121.564 121.300 -1.064 0.000 2.781 807 W HA 0.660 5.320 4.660 0.000 0.000 0.333 807 W C -0.098 176.259 176.519 -0.269 0.000 1.047 807 W CA -0.457 56.590 57.345 -0.495 0.000 1.236 807 W CB 2.001 31.251 29.460 -0.350 0.000 1.394 807 W HN 0.859 nan 8.180 nan 0.000 0.466 808 E N 1.168 121.412 120.200 0.073 0.000 2.459 808 E HA 0.491 4.841 4.350 0.000 0.000 0.275 808 E C -1.493 175.174 176.600 0.111 0.000 0.987 808 E CA -1.493 54.959 56.400 0.087 0.000 0.828 808 E CB 2.672 32.386 29.700 0.025 0.000 1.428 808 E HN 0.173 nan 8.360 nan 0.000 0.457 809 K N 1.878 122.330 120.400 0.088 0.000 2.463 809 K HA 0.176 4.496 4.320 0.000 0.000 0.255 809 K C -1.253 175.377 176.600 0.050 0.000 0.942 809 K CA -0.629 55.707 56.287 0.082 0.000 0.814 809 K CB 0.834 33.380 32.500 0.077 0.000 1.122 809 K HN 0.503 nan 8.250 nan 0.000 0.425 810 D N 2.198 122.624 120.400 0.044 0.000 2.414 810 D HA -0.003 4.637 4.640 0.000 0.000 0.251 810 D C 0.560 176.845 176.300 -0.025 0.000 1.252 810 D CA -0.210 53.793 54.000 0.005 0.000 0.999 810 D CB 0.506 41.303 40.800 -0.005 0.000 1.093 810 D HN 0.416 nan 8.370 nan 0.000 0.515 811 N N -0.330 118.345 118.700 -0.042 0.000 2.588 811 N HA -0.134 4.606 4.740 0.000 0.000 0.190 811 N C 0.153 175.609 175.510 -0.090 0.000 1.094 811 N CA 0.604 53.623 53.050 -0.051 0.000 0.921 811 N CB -0.351 38.108 38.487 -0.045 0.000 0.959 811 N HN 0.402 nan 8.380 nan 0.000 0.448 812 N N -0.649 117.954 118.700 -0.162 0.000 2.236 812 N HA 0.139 4.879 4.740 0.000 0.000 0.196 812 N C 1.026 176.408 175.510 -0.214 0.000 1.114 812 N CA 0.502 53.380 53.050 -0.287 0.000 0.859 812 N CB 0.645 38.752 38.487 -0.633 0.000 0.982 812 N HN 0.219 nan 8.380 nan 0.000 0.493 813 G N -0.059 108.697 108.800 -0.072 0.000 2.179 813 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 813 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 813 G C -0.217 174.770 174.900 0.145 0.000 0.977 813 G CA -0.020 45.101 45.100 0.034 0.000 0.641 813 G HN 0.541 nan 8.290 nan 0.000 0.533 814 H N -0.756 118.321 119.070 0.012 0.000 2.652 814 H HA 0.410 4.966 4.556 0.000 0.000 0.349 814 H C 0.335 175.682 175.328 0.031 0.000 1.099 814 H CA -0.782 55.273 56.048 0.013 0.000 1.417 814 H CB 1.527 31.289 29.762 0.001 0.000 1.457 814 H HN 0.199 nan 8.280 nan 0.000 0.568 815 L N 4.797 126.112 121.223 0.152 0.000 2.360 815 L HA 0.176 4.516 4.340 0.000 0.000 0.276 815 L C -0.556 176.422 176.870 0.180 0.000 1.121 815 L CA -0.194 54.742 54.840 0.160 0.000 0.845 815 L CB 0.373 42.507 42.059 0.125 0.000 1.143 815 L HN 0.444 nan 8.230 nan 0.000 0.452 816 V N 2.812 122.827 119.914 0.168 0.000 2.638 816 V HA 1.033 5.153 4.120 0.000 0.000 0.306 816 V C -0.078 175.920 176.094 -0.160 0.000 1.052 816 V CA 0.060 62.383 62.300 0.039 0.000 0.885 816 V CB 1.055 32.873 31.823 -0.008 0.000 0.999 816 V HN 0.924 nan 8.190 nan 0.000 0.424 817 G N 2.405 110.904 108.800 -0.501 0.000 2.533 817 G HA2 0.862 4.822 3.960 0.000 0.000 0.304 817 G HA3 0.862 4.822 3.960 0.000 0.000 0.304 817 G C -0.471 173.990 174.900 -0.732 0.000 1.263 817 G CA -0.160 44.176 45.100 -1.273 0.000 0.964 817 G HN 1.486 nan 8.290 nan 0.000 0.479 818 T N -2.241 111.898 114.554 -0.690 0.000 2.883 818 T HA 0.716 5.066 4.350 0.000 0.000 0.296 818 T C -1.546 172.993 174.700 -0.268 0.000 1.117 818 T CA -0.820 61.072 62.100 -0.346 0.000 1.006 818 T CB 2.005 70.735 68.868 -0.230 0.000 1.191 818 T HN 1.146 nan 8.240 nan 0.000 0.508 819 L N 0.930 122.075 121.223 -0.131 0.000 2.580 819 L HA 0.674 5.014 4.340 0.000 0.000 0.266 819 L C -1.111 175.732 176.870 -0.044 0.000 0.955 819 L CA -0.334 54.466 54.840 -0.068 0.000 0.886 819 L CB 1.738 43.774 42.059 -0.039 0.000 1.263 819 L HN 1.037 nan 8.230 nan 0.000 0.406 820 E N 6.455 126.643 120.200 -0.019 0.000 2.224 820 E HA 0.825 5.175 4.350 0.000 0.000 0.265 820 E C -1.300 175.264 176.600 -0.059 0.000 0.878 820 E CA -0.613 55.770 56.400 -0.028 0.000 0.759 820 E CB 1.412 31.120 29.700 0.014 0.000 1.164 820 E HN 0.737 nan 8.360 nan 0.000 0.414 821 M N 1.298 120.781 119.600 -0.195 0.000 2.790 821 M HA 0.532 5.012 4.480 0.000 0.000 0.272 821 M C -2.971 173.090 176.300 -0.398 0.000 1.168 821 M CA -2.113 52.951 55.300 -0.392 0.000 0.829 821 M CB 1.873 34.365 32.600 -0.181 0.000 1.675 821 M HN 0.073 nan 8.290 nan 0.000 0.505 822 P HA 0.347 nan 4.420 nan 0.000 0.271 822 P C -1.056 176.149 177.300 -0.159 0.000 1.216 822 P CA -0.020 62.914 63.100 -0.277 0.000 0.776 822 P CB 0.442 32.011 31.700 -0.220 0.000 0.881 823 M N 4.704 124.237 119.600 -0.111 0.000 2.297 823 M HA 0.319 4.799 4.480 0.000 0.000 0.241 823 M C -2.843 173.423 176.300 -0.056 0.000 1.106 823 M CA -2.424 52.830 55.300 -0.077 0.000 0.809 823 M CB 1.166 33.718 32.600 -0.080 0.000 2.236 823 M HN 0.011 nan 8.290 nan 0.000 0.362 824 P HA 0.498 nan 4.420 nan 0.000 0.292 824 P C -1.112 176.174 177.300 -0.024 0.000 1.326 824 P CA -0.200 62.881 63.100 -0.033 0.000 0.787 824 P CB 0.849 32.534 31.700 -0.026 0.000 0.903 825 V N 0.874 120.773 119.914 -0.025 0.000 3.188 825 V HA 1.001 5.121 4.120 0.000 0.000 0.305 825 V C -0.377 175.707 176.094 -0.017 0.000 1.232 825 V CA -0.933 61.356 62.300 -0.018 0.000 1.043 825 V CB 1.851 33.661 31.823 -0.020 0.000 1.068 825 V HN 0.638 nan 8.190 nan 0.000 0.439 826 G N -0.277 108.516 108.800 -0.011 0.000 2.642 826 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 826 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 826 G C -0.446 174.451 174.900 -0.005 0.000 1.341 826 G CA -0.739 44.355 45.100 -0.009 0.000 0.916 826 G HN 0.907 nan 8.290 nan 0.000 0.474 827 L N -0.146 121.075 121.223 -0.004 0.000 2.638 827 L HA 0.256 4.596 4.340 0.000 0.000 0.232 827 L C 0.574 177.447 176.870 0.005 0.000 1.099 827 L CA 0.120 54.960 54.840 -0.000 0.000 0.883 827 L CB 0.500 42.557 42.059 -0.003 0.000 1.136 827 L HN 0.426 nan 8.230 nan 0.000 0.492 828 V N -3.391 116.525 119.914 0.003 0.000 3.074 828 V HA 0.992 5.112 4.120 0.000 0.000 0.314 828 V C -0.101 175.996 176.094 0.005 0.000 1.117 828 V CA -0.455 61.849 62.300 0.006 0.000 1.014 828 V CB 1.243 33.068 31.823 0.003 0.000 1.057 828 V HN 0.186 nan 8.190 nan 0.000 0.438 829 G N -0.210 108.595 108.800 0.008 0.000 2.895 829 G HA2 0.474 4.434 3.960 0.000 0.000 0.686 829 G HA3 0.474 4.434 3.960 0.000 0.000 0.686 829 G C 0.660 175.567 174.900 0.012 0.000 1.108 829 G CA 0.045 45.148 45.100 0.006 0.000 0.761 829 G HN 2.996 nan 8.290 nan 0.000 0.611 830 G N 1.203 110.009 108.800 0.011 0.000 2.614 830 G HA2 0.114 4.074 3.960 0.000 0.000 0.303 830 G HA3 0.114 4.074 3.960 0.000 0.000 0.303 830 G C 1.823 176.745 174.900 0.037 0.000 1.270 830 G CA 2.463 47.573 45.100 0.017 0.000 0.988 830 G HN 2.551 nan 8.290 nan 0.000 0.551 831 A N -1.808 121.044 122.820 0.053 0.000 2.070 831 A HA 0.156 4.476 4.320 0.000 0.000 0.220 831 A C 2.515 180.160 177.584 0.102 0.000 1.159 831 A CA 2.816 54.910 52.037 0.096 0.000 0.656 831 A CB -0.851 18.224 19.000 0.125 0.000 0.800 831 A HN 1.251 nan 8.150 nan 0.000 0.453 832 T N -0.387 114.205 114.554 0.063 0.000 2.849 832 T HA -0.101 4.249 4.350 0.000 0.000 0.270 832 T C 1.929 176.661 174.700 0.054 0.000 1.066 832 T CA 1.552 63.682 62.100 0.051 0.000 1.130 832 T CB -0.037 68.849 68.868 0.029 0.000 0.864 832 T HN 0.342 nan 8.240 nan 0.000 0.481 833 K N 0.487 120.918 120.400 0.051 0.000 2.214 833 K HA 0.092 4.412 4.320 0.000 0.000 0.201 833 K C 2.714 179.347 176.600 0.054 0.000 1.049 833 K CA 1.161 57.475 56.287 0.044 0.000 0.978 833 K CB -0.380 32.137 32.500 0.028 0.000 0.842 833 K HN 0.496 nan 8.250 nan 0.000 0.474 834 T N -1.267 113.323 114.554 0.060 0.000 3.023 834 T HA -0.043 4.307 4.350 0.000 0.000 0.266 834 T C 1.009 175.750 174.700 0.068 0.000 1.093 834 T CA 0.482 62.611 62.100 0.048 0.000 1.129 834 T CB -0.248 68.638 68.868 0.030 0.000 0.899 834 T HN -0.005 nan 8.240 nan 0.000 0.491 835 H N 2.914 121.997 119.070 0.021 0.000 2.723 835 H HA 0.281 4.837 4.556 0.000 0.000 0.294 835 H C -1.976 173.360 175.328 0.014 0.000 1.079 835 H CA -2.525 53.537 56.048 0.023 0.000 1.411 835 H CB 1.724 31.510 29.762 0.040 0.000 1.439 835 H HN 0.009 nan 8.280 nan 0.000 0.474 836 P HA -0.153 nan 4.420 nan 0.000 0.216 836 P C 1.614 179.013 177.300 0.165 0.000 1.150 836 P CA 1.108 64.293 63.100 0.143 0.000 0.843 836 P CB 0.353 32.086 31.700 0.054 0.000 0.787 837 L N -1.886 119.519 121.223 0.303 0.000 2.313 837 L HA 0.003 4.343 4.340 0.000 0.000 0.214 837 L C 2.354 179.215 176.870 -0.015 0.000 1.119 837 L CA 0.917 55.776 54.840 0.033 0.000 0.809 837 L CB -0.895 41.116 42.059 -0.079 0.000 0.933 837 L HN -0.042 nan 8.230 nan 0.000 0.449 838 A N -0.489 122.306 122.820 -0.041 0.000 1.898 838 A HA -0.179 4.141 4.320 0.000 0.000 0.216 838 A C 2.253 179.858 177.584 0.035 0.000 1.181 838 A CA 1.053 53.078 52.037 -0.021 0.000 0.620 838 A CB -0.246 18.754 19.000 0.001 0.000 0.819 838 A HN 0.320 nan 8.150 nan 0.000 0.442 839 Q N -0.881 118.951 119.800 0.054 0.000 2.079 839 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 839 Q C 2.097 178.120 176.000 0.039 0.000 0.974 839 Q CA 1.379 57.208 55.803 0.044 0.000 0.840 839 Q CB -0.557 28.209 28.738 0.045 0.000 0.898 839 Q HN 0.594 nan 8.270 nan 0.000 0.430 840 L N 0.667 121.914 121.223 0.040 0.000 2.093 840 L HA -0.089 4.251 4.340 0.000 0.000 0.208 840 L C 2.120 179.033 176.870 0.072 0.000 1.085 840 L CA 1.623 56.486 54.840 0.038 0.000 0.755 840 L CB -0.662 41.401 42.059 0.006 0.000 0.904 840 L HN -0.014 nan 8.230 nan 0.000 0.435 841 S N -0.294 115.467 115.700 0.101 0.000 2.359 841 S HA -0.157 4.313 4.470 0.000 0.000 0.224 841 S C 1.923 176.553 174.600 0.049 0.000 1.035 841 S CA 1.741 60.010 58.200 0.116 0.000 1.018 841 S CB -0.481 62.783 63.200 0.106 0.000 0.876 841 S HN 0.486 nan 8.310 nan 0.000 0.448 842 L N 0.864 122.106 121.223 0.032 0.000 2.083 842 L HA -0.118 4.222 4.340 0.000 0.000 0.209 842 L C 2.718 179.597 176.870 0.016 0.000 1.083 842 L CA 1.232 56.081 54.840 0.014 0.000 0.752 842 L CB -0.466 41.601 42.059 0.013 0.000 0.899 842 L HN 0.269 nan 8.230 nan 0.000 0.433 843 R N 0.809 121.325 120.500 0.026 0.000 2.073 843 R HA -0.157 4.183 4.340 0.000 0.000 0.234 843 R C 2.326 178.642 176.300 0.027 0.000 1.134 843 R CA 1.539 57.654 56.100 0.025 0.000 0.952 843 R CB -0.205 30.112 30.300 0.028 0.000 0.850 843 R HN 0.260 nan 8.270 nan 0.000 0.433 844 I N 0.756 121.349 120.570 0.039 0.000 2.286 844 I HA -0.294 3.876 4.170 0.000 0.000 0.248 844 I C 2.095 178.221 176.117 0.015 0.000 1.115 844 I CA 1.122 62.445 61.300 0.039 0.000 1.392 844 I CB -0.116 37.925 38.000 0.069 0.000 1.065 844 I HN 0.252 nan 8.210 nan 0.000 0.418 845 L N 0.206 121.430 121.223 0.003 0.000 2.109 845 L HA -0.019 4.321 4.340 0.000 0.000 0.207 845 L C 1.735 178.599 176.870 -0.010 0.000 1.086 845 L CA 1.107 55.936 54.840 -0.018 0.000 0.760 845 L CB -0.719 41.319 42.059 -0.034 0.000 0.910 845 L HN 0.497 nan 8.230 nan 0.000 0.437 846 G N 0.328 109.127 108.800 -0.001 0.000 2.147 846 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 846 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 846 G C 0.301 175.199 174.900 -0.003 0.000 1.005 846 G CA 0.164 45.265 45.100 0.001 0.000 0.713 846 G HN 0.281 nan 8.290 nan 0.000 0.515 847 V N -2.495 117.414 119.914 -0.008 0.000 2.637 847 V HA 0.695 4.815 4.120 0.000 0.000 0.296 847 V C 1.149 177.239 176.094 -0.007 0.000 1.046 847 V CA -0.132 62.160 62.300 -0.012 0.000 1.066 847 V CB 1.537 33.348 31.823 -0.020 0.000 0.968 847 V HN 0.053 nan 8.190 nan 0.000 0.483 848 K N 2.150 122.546 120.400 -0.007 0.000 2.367 848 K HA 0.216 4.536 4.320 0.000 0.000 0.195 848 K C 0.748 177.344 176.600 -0.006 0.000 1.060 848 K CA 0.931 57.215 56.287 -0.004 0.000 1.022 848 K CB 0.585 33.083 32.500 -0.003 0.000 0.894 848 K HN 1.029 nan 8.250 nan 0.000 0.540 849 T N -4.048 110.500 114.554 -0.010 0.000 2.896 849 T HA 0.620 4.970 4.350 0.000 0.000 0.297 849 T C 0.995 175.685 174.700 -0.017 0.000 1.108 849 T CA -0.338 61.755 62.100 -0.012 0.000 1.004 849 T CB 2.075 70.936 68.868 -0.013 0.000 1.159 849 T HN -0.108 nan 8.240 nan 0.000 0.499 850 A N 0.611 123.421 122.820 -0.018 0.000 1.933 850 A HA -0.058 4.262 4.320 0.000 0.000 0.218 850 A C 2.219 179.786 177.584 -0.028 0.000 1.175 850 A CA 1.170 53.194 52.037 -0.022 0.000 0.628 850 A CB -0.861 18.126 19.000 -0.021 0.000 0.814 850 A HN 0.747 nan 8.150 nan 0.000 0.444 851 Q N -0.479 119.305 119.800 -0.027 0.000 2.224 851 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 851 Q C 2.299 178.280 176.000 -0.032 0.000 0.970 851 Q CA 1.400 57.184 55.803 -0.031 0.000 0.865 851 Q CB -0.729 27.992 28.738 -0.028 0.000 0.922 851 Q HN 0.678 nan 8.270 nan 0.000 0.445 852 A N 0.561 123.365 122.820 -0.028 0.000 1.930 852 A HA -0.125 4.195 4.320 0.000 0.000 0.217 852 A C 2.077 179.636 177.584 -0.041 0.000 1.175 852 A CA 1.086 53.106 52.037 -0.028 0.000 0.627 852 A CB -0.458 18.529 19.000 -0.021 0.000 0.815 852 A HN 0.337 nan 8.150 nan 0.000 0.443 853 L N -0.312 120.885 121.223 -0.043 0.000 2.072 853 L HA 0.050 4.390 4.340 0.000 0.000 0.205 853 L C 2.573 179.403 176.870 -0.067 0.000 1.079 853 L CA 2.046 56.853 54.840 -0.055 0.000 0.752 853 L CB -0.798 41.234 42.059 -0.045 0.000 0.906 853 L HN 0.303 nan 8.230 nan 0.000 0.436 854 A N -0.654 122.132 122.820 -0.057 0.000 1.902 854 A HA -0.234 4.086 4.320 0.000 0.000 0.217 854 A C 2.190 179.732 177.584 -0.071 0.000 1.181 854 A CA 1.892 53.892 52.037 -0.062 0.000 0.623 854 A CB -0.646 18.321 19.000 -0.055 0.000 0.818 854 A HN 0.611 nan 8.150 nan 0.000 0.443 855 E N -0.475 119.688 120.200 -0.062 0.000 2.106 855 E HA -0.128 4.222 4.350 0.000 0.000 0.192 855 E C 1.841 178.389 176.600 -0.086 0.000 0.984 855 E CA 1.117 57.482 56.400 -0.059 0.000 0.806 855 E CB -0.249 29.429 29.700 -0.036 0.000 0.750 855 E HN 0.712 nan 8.360 nan 0.000 0.458 856 I N 0.946 121.452 120.570 -0.106 0.000 2.315 856 I HA -0.246 3.924 4.170 0.000 0.000 0.248 856 I C 2.515 178.499 176.117 -0.222 0.000 1.117 856 I CA 0.741 61.940 61.300 -0.170 0.000 1.404 856 I CB -0.270 37.627 38.000 -0.171 0.000 1.071 856 I HN 0.086 nan 8.210 nan 0.000 0.419 857 A N 0.875 123.595 122.820 -0.166 0.000 1.883 857 A HA -0.200 4.120 4.320 0.000 0.000 0.217 857 A C 2.393 179.888 177.584 -0.147 0.000 1.186 857 A CA 2.338 54.280 52.037 -0.157 0.000 0.624 857 A CB -1.126 17.810 19.000 -0.107 0.000 0.822 857 A HN 0.366 nan 8.150 nan 0.000 0.444 858 V N -2.606 117.236 119.914 -0.119 0.000 2.667 858 V HA 0.056 4.176 4.120 0.000 0.000 0.252 858 V C 2.478 178.506 176.094 -0.109 0.000 1.065 858 V CA 1.552 63.797 62.300 -0.093 0.000 1.083 858 V CB -1.427 30.354 31.823 -0.070 0.000 0.692 858 V HN 0.513 nan 8.190 nan 0.000 0.468 859 A N 0.716 123.427 122.820 -0.182 0.000 1.898 859 A HA -0.055 4.265 4.320 0.000 0.000 0.216 859 A C 2.349 179.709 177.584 -0.374 0.000 1.181 859 A CA 2.117 53.948 52.037 -0.343 0.000 0.620 859 A CB -0.780 17.955 19.000 -0.443 0.000 0.819 859 A HN 0.446 nan 8.150 nan 0.000 0.442 860 V N -0.121 119.601 119.914 -0.320 0.000 2.358 860 V HA -0.132 3.988 4.120 0.000 0.000 0.246 860 V C 2.808 178.866 176.094 -0.059 0.000 1.047 860 V CA 1.804 63.959 62.300 -0.242 0.000 1.035 860 V CB -1.455 30.129 31.823 -0.398 0.000 0.658 860 V HN 0.592 nan 8.190 nan 0.000 0.452 861 G N 0.036 108.794 108.800 -0.069 0.000 2.418 861 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 861 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 861 G C 1.585 176.518 174.900 0.054 0.000 1.158 861 G CA 1.155 46.248 45.100 -0.012 0.000 0.771 861 G HN 0.436 nan 8.290 nan 0.000 0.545 862 L N 1.369 122.636 121.223 0.073 0.000 2.046 862 L HA 0.176 4.516 4.340 0.000 0.000 0.208 862 L C 3.028 180.080 176.870 0.304 0.000 1.077 862 L CA 2.158 57.109 54.840 0.185 0.000 0.747 862 L CB -0.752 41.419 42.059 0.187 0.000 0.896 862 L HN 0.224 nan 8.230 nan 0.000 0.432 863 A N -1.122 121.872 122.820 0.290 0.000 1.902 863 A HA -0.262 4.058 4.320 0.000 0.000 0.217 863 A C 2.269 179.973 177.584 0.201 0.000 1.181 863 A CA 1.707 53.943 52.037 0.331 0.000 0.623 863 A CB -0.681 18.546 19.000 0.379 0.000 0.818 863 A HN 0.565 nan 8.150 nan 0.000 0.443 864 Q N 0.526 120.416 119.800 0.150 0.000 2.050 864 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 864 Q C 1.964 177.998 176.000 0.057 0.000 0.980 864 Q CA 2.128 57.985 55.803 0.090 0.000 0.840 864 Q CB -0.542 28.230 28.738 0.055 0.000 0.898 864 Q HN 0.803 nan 8.270 nan 0.000 0.424 865 N N -0.716 118.029 118.700 0.074 0.000 2.069 865 N HA -0.199 4.541 4.740 0.000 0.000 0.191 865 N C 1.785 177.286 175.510 -0.015 0.000 1.031 865 N CA 1.371 54.433 53.050 0.021 0.000 0.852 865 N CB -0.138 38.415 38.487 0.111 0.000 1.018 865 N HN 0.316 nan 8.380 nan 0.000 0.423 866 L N 1.335 122.599 121.223 0.068 0.000 2.012 866 L HA -0.023 4.317 4.340 0.000 0.000 0.210 866 L C 2.310 179.086 176.870 -0.157 0.000 1.073 866 L CA 2.239 56.980 54.840 -0.166 0.000 0.748 866 L CB -1.225 40.837 42.059 0.006 0.000 0.891 866 L HN 0.213 nan 8.230 nan 0.000 0.431 867 G N -1.078 107.692 108.800 -0.050 0.000 2.440 867 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 867 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 867 G C 1.596 176.476 174.900 -0.033 0.000 1.154 867 G CA 0.961 46.041 45.100 -0.033 0.000 0.767 867 G HN 0.687 nan 8.290 nan 0.000 0.552 868 A N 0.509 123.308 122.820 -0.035 0.000 1.902 868 A HA 0.060 4.380 4.320 0.000 0.000 0.217 868 A C 2.479 180.034 177.584 -0.049 0.000 1.181 868 A CA 1.812 53.832 52.037 -0.029 0.000 0.623 868 A CB -0.334 18.648 19.000 -0.030 0.000 0.818 868 A HN 0.388 nan 8.150 nan 0.000 0.443 869 M N -1.476 118.059 119.600 -0.107 0.000 2.175 869 M HA -0.095 4.385 4.480 0.000 0.000 0.264 869 M C 2.390 178.614 176.300 -0.127 0.000 1.063 869 M CA 1.568 56.794 55.300 -0.123 0.000 1.119 869 M CB -0.301 32.159 32.600 -0.232 0.000 1.377 869 M HN 0.463 nan 8.290 nan 0.000 0.415 870 R N 0.688 121.096 120.500 -0.152 0.000 2.091 870 R HA -0.165 4.175 4.340 0.000 0.000 0.238 870 R C 2.102 178.371 176.300 -0.051 0.000 1.136 870 R CA 1.822 57.851 56.100 -0.119 0.000 0.959 870 R CB -0.235 29.994 30.300 -0.119 0.000 0.856 870 R HN 0.371 nan 8.270 nan 0.000 0.437 871 A N 0.998 123.806 122.820 -0.020 0.000 1.873 871 A HA -0.090 4.230 4.320 0.000 0.000 0.215 871 A C 2.228 179.818 177.584 0.011 0.000 1.186 871 A CA 1.021 53.067 52.037 0.016 0.000 0.616 871 A CB -0.523 18.496 19.000 0.031 0.000 0.823 871 A HN 0.332 nan 8.150 nan 0.000 0.442 872 L N -0.813 120.411 121.223 0.002 0.000 2.127 872 L HA -0.195 4.145 4.340 0.000 0.000 0.211 872 L C 2.873 179.738 176.870 -0.008 0.000 1.089 872 L CA 1.068 55.917 54.840 0.014 0.000 0.757 872 L CB -0.361 41.716 42.059 0.031 0.000 0.899 872 L HN 0.456 nan 8.230 nan 0.000 0.434 873 A N -0.680 122.112 122.820 -0.047 0.000 2.081 873 A HA -0.066 4.254 4.320 0.000 0.000 0.214 873 A C 2.203 179.683 177.584 -0.172 0.000 1.158 873 A CA 1.292 53.263 52.037 -0.109 0.000 0.724 873 A CB -0.445 18.477 19.000 -0.131 0.000 0.826 873 A HN 0.457 nan 8.150 nan 0.000 0.463 874 T N -2.761 111.751 114.554 -0.071 0.000 3.060 874 T HA 0.164 4.514 4.350 0.000 0.000 0.249 874 T C 0.475 175.270 174.700 0.159 0.000 1.079 874 T CA 0.321 62.432 62.100 0.019 0.000 1.013 874 T CB -0.101 68.822 68.868 0.091 0.000 0.975 874 T HN 0.251 nan 8.240 nan 0.000 0.518 875 E N 2.474 122.727 120.200 0.089 0.000 2.159 875 E HA 0.448 4.798 4.350 0.000 0.000 0.272 875 E C 0.820 177.505 176.600 0.142 0.000 1.138 875 E CA -0.180 56.284 56.400 0.106 0.000 0.915 875 E CB -0.108 29.631 29.700 0.066 0.000 1.028 875 E HN 0.487 nan 8.360 nan 0.000 0.423 876 G N 4.887 113.788 108.800 0.169 0.000 2.562 876 G HA2 0.044 4.004 3.960 0.000 0.000 0.233 876 G HA3 0.044 4.004 3.960 0.000 0.000 0.233 876 G C 0.239 175.200 174.900 0.103 0.000 1.266 876 G CA -0.571 44.625 45.100 0.161 0.000 0.852 876 G HN 0.554 nan 8.290 nan 0.000 0.581 877 I N 0.000 120.629 120.570 0.099 0.000 2.984 877 I HA 0.000 4.170 4.170 0.000 0.000 0.288 877 I CA 0.000 61.338 61.300 0.063 0.000 1.566 877 I CB 0.000 38.035 38.000 0.059 0.000 1.214 877 I HN 0.000 nan 8.210 nan 0.000 0.494