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 1z7l_1_C DATA FIRST_RESID 629 DATA SEQUENCE IPICTLKNFP NAIEHTLQWA RDEFEGLFKQ PAENVNQYLT DSKFVERTLR DATA SEQUENCE LAGTQPLEVL EAVQRSLVLQ RPQTWGDCVT WACHHWHTQY CNNIRQLLHN DATA SEQUENCE FPPDQLTSSG APFWSGPKRC PHPLTFDVNN TLHLDYVMAA ANLFAQTYGL DATA SEQUENCE TGSQDRAAVA SLLQSVQVPE FTPKSGVKIH VSDQELXXXX XXVDDSRLEE DATA SEQUENCE LKATLPSPDK LPGFKMYPID FEKDDDSNFH MDFIVAASNL RAENYDISPA DATA SEQUENCE DRHKSKLIAG K 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 629 I HA 0.000 nan 4.170 nan 0.000 0.288 629 I C 0.000 176.127 176.117 0.017 0.000 1.063 629 I CA 0.000 61.321 61.300 0.035 0.000 1.566 629 I CB 0.000 38.034 38.000 0.057 0.000 1.214 630 P HA 0.176 nan 4.420 nan 0.000 0.261 630 P C 0.888 178.193 177.300 0.009 0.000 1.173 630 P CA 0.180 63.282 63.100 0.003 0.000 0.760 630 P CB 0.731 32.426 31.700 -0.008 0.000 0.783 631 I N 1.883 122.468 120.570 0.026 0.000 2.099 631 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 631 I C 2.098 178.245 176.117 0.050 0.000 1.066 631 I CA 1.556 62.879 61.300 0.038 0.000 1.324 631 I CB -0.640 37.381 38.000 0.036 0.000 1.037 631 I HN 0.437 nan 8.210 nan 0.000 0.401 632 C N 0.379 119.728 119.300 0.082 0.000 2.403 632 C HA -0.182 4.278 4.460 -0.000 0.000 0.282 632 C C 2.967 178.026 174.990 0.116 0.000 1.297 632 C CA 1.485 60.586 59.018 0.138 0.000 1.785 632 C CB -1.504 26.386 27.740 0.250 0.000 1.963 632 C HN 0.554 nan 8.230 nan 0.000 0.507 633 T N 0.886 115.469 114.554 0.049 0.000 2.812 633 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 633 T C 1.803 176.406 174.700 -0.162 0.000 1.042 633 T CA 0.880 62.947 62.100 -0.056 0.000 1.140 633 T CB -0.165 68.585 68.868 -0.197 0.000 0.870 633 T HN 0.471 nan 8.240 nan 0.000 0.445 634 L N 0.566 121.738 121.223 -0.086 0.000 1.994 634 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 634 L C 2.710 179.600 176.870 0.034 0.000 1.071 634 L CA 1.554 56.392 54.840 -0.004 0.000 0.745 634 L CB -0.360 41.749 42.059 0.084 0.000 0.892 634 L HN 0.238 nan 8.230 nan 0.000 0.431 635 K N -0.429 119.997 120.400 0.043 0.000 2.031 635 K HA -0.078 4.241 4.320 -0.000 0.000 0.205 635 K C 1.539 178.075 176.600 -0.107 0.000 1.049 635 K CA 1.295 57.619 56.287 0.062 0.000 0.939 635 K CB -0.007 32.537 32.500 0.072 0.000 0.717 635 K HN 0.418 nan 8.250 nan 0.000 0.438 636 N N -0.562 117.964 118.700 -0.291 0.000 2.503 636 N HA 0.050 4.790 4.740 -0.000 0.000 0.210 636 N C 0.024 175.061 175.510 -0.788 0.000 1.077 636 N CA 0.404 53.083 53.050 -0.617 0.000 0.855 636 N CB 0.545 38.425 38.487 -1.012 0.000 1.323 636 N HN 0.008 nan 8.380 nan 0.000 0.452 637 F N 2.957 122.878 119.950 -0.049 0.000 2.438 637 F HA 0.442 4.968 4.527 -0.000 0.000 0.315 637 F C -2.298 173.344 175.800 -0.264 0.000 1.258 637 F CA -2.310 55.647 58.000 -0.072 0.000 1.180 637 F CB 0.886 39.864 39.000 -0.037 0.000 1.412 637 F HN -0.179 nan 8.300 nan 0.000 0.544 638 P HA 0.223 nan 4.420 nan 0.000 0.277 638 P C -0.250 177.007 177.300 -0.070 0.000 1.240 638 P CA -0.202 62.711 63.100 -0.312 0.000 0.798 638 P CB 1.675 33.096 31.700 -0.465 0.000 0.979 639 N N -0.415 118.460 118.700 0.291 0.000 2.036 639 N HA 0.338 5.078 4.740 -0.000 0.000 0.228 639 N C -0.618 174.969 175.510 0.129 0.000 1.368 639 N CA -0.427 52.739 53.050 0.193 0.000 0.846 639 N CB 0.615 39.202 38.487 0.166 0.000 1.145 639 N HN 0.412 nan 8.380 nan 0.000 0.502 640 A N -0.076 122.778 122.820 0.057 0.000 2.486 640 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 640 A C 0.350 177.779 177.584 -0.258 0.000 1.048 640 A CA -0.725 51.162 52.037 -0.250 0.000 0.696 640 A CB 0.790 19.495 19.000 -0.491 0.000 1.278 640 A HN 0.059 nan 8.150 nan 0.000 0.405 641 I N 0.960 121.451 120.570 -0.132 0.000 2.479 641 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 641 I C 2.143 178.221 176.117 -0.065 0.000 1.165 641 I CA 2.162 63.424 61.300 -0.063 0.000 1.422 641 I CB 0.067 38.052 38.000 -0.026 0.000 1.087 641 I HN 0.754 nan 8.210 nan 0.000 0.441 642 E N -0.836 119.265 120.200 -0.164 0.000 2.152 642 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 642 E C 1.934 178.532 176.600 -0.004 0.000 0.983 642 E CA 1.128 57.471 56.400 -0.094 0.000 0.818 642 E CB -0.741 28.881 29.700 -0.129 0.000 0.758 642 E HN 0.613 nan 8.360 nan 0.000 0.467 643 H N 1.175 120.259 119.070 0.023 0.000 2.326 643 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 643 H C 2.154 177.515 175.328 0.054 0.000 1.081 643 H CA 1.597 57.657 56.048 0.019 0.000 1.334 643 H CB -0.779 28.956 29.762 -0.046 0.000 1.385 643 H HN 0.118 nan 8.280 nan 0.000 0.504 644 T N 1.575 116.211 114.554 0.136 0.000 2.652 644 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 644 T C 2.447 177.293 174.700 0.243 0.000 1.039 644 T CA 1.163 63.329 62.100 0.111 0.000 1.153 644 T CB -0.406 68.481 68.868 0.031 0.000 0.863 644 T HN 0.117 nan 8.240 nan 0.000 0.428 645 L N 0.773 122.100 121.223 0.173 0.000 2.046 645 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 645 L C 3.032 180.015 176.870 0.187 0.000 1.077 645 L CA 1.187 56.134 54.840 0.178 0.000 0.747 645 L CB -0.472 41.659 42.059 0.120 0.000 0.896 645 L HN 0.215 nan 8.230 nan 0.000 0.432 646 Q N -0.645 119.264 119.800 0.180 0.000 2.061 646 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 646 Q C 2.011 178.129 176.000 0.197 0.000 0.984 646 Q CA 2.127 58.023 55.803 0.155 0.000 0.846 646 Q CB -0.437 28.397 28.738 0.160 0.000 0.902 646 Q HN 0.600 nan 8.270 nan 0.000 0.421 647 W N 0.917 122.254 121.300 0.062 0.000 2.335 647 W HA -0.249 4.410 4.660 -0.000 0.000 0.311 647 W C 2.211 178.797 176.519 0.111 0.000 1.213 647 W CA 2.724 60.108 57.345 0.065 0.000 1.274 647 W CB -0.524 28.962 29.460 0.044 0.000 1.148 647 W HN 0.182 nan 8.180 nan 0.000 0.498 648 A N 0.498 123.540 122.820 0.369 0.000 1.908 648 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 648 A C 1.939 179.629 177.584 0.176 0.000 1.181 648 A CA 2.241 54.426 52.037 0.246 0.000 0.627 648 A CB -0.924 18.267 19.000 0.319 0.000 0.818 648 A HN 0.354 nan 8.150 nan 0.000 0.445 649 R N 0.360 120.903 120.500 0.072 0.000 2.075 649 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 649 R C 1.339 177.612 176.300 -0.045 0.000 1.126 649 R CA 2.047 58.092 56.100 -0.092 0.000 0.963 649 R CB -0.722 29.465 30.300 -0.188 0.000 0.858 649 R HN 0.490 nan 8.270 nan 0.000 0.435 650 D N 0.000 120.367 120.400 -0.056 0.000 2.104 650 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 650 D C 1.694 177.922 176.300 -0.120 0.000 0.994 650 D CA 1.544 55.490 54.000 -0.090 0.000 0.830 650 D CB -0.274 40.451 40.800 -0.125 0.000 0.959 650 D HN 0.319 nan 8.370 nan 0.000 0.452 651 E N -0.284 119.791 120.200 -0.208 0.000 2.038 651 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 651 E C 1.797 178.366 176.600 -0.052 0.000 1.000 651 E CA 0.796 57.084 56.400 -0.186 0.000 0.803 651 E CB -0.465 29.103 29.700 -0.219 0.000 0.750 651 E HN 0.249 nan 8.360 nan 0.000 0.448 652 F N 1.447 121.403 119.950 0.010 0.000 2.120 652 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 652 F C 2.106 177.829 175.800 -0.129 0.000 1.095 652 F CA 1.858 59.826 58.000 -0.054 0.000 1.249 652 F CB -0.083 38.954 39.000 0.062 0.000 0.995 652 F HN 0.074 nan 8.300 nan 0.000 0.480 653 E N -0.138 120.170 120.200 0.180 0.000 2.072 653 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 653 E C 2.495 179.060 176.600 -0.058 0.000 0.985 653 E CA 1.184 57.644 56.400 0.100 0.000 0.801 653 E CB -1.010 28.726 29.700 0.060 0.000 0.750 653 E HN 0.506 nan 8.360 nan 0.000 0.452 654 G N 0.317 109.042 108.800 -0.126 0.000 2.484 654 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 654 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 654 G C 1.613 176.358 174.900 -0.257 0.000 1.130 654 G CA 0.176 45.187 45.100 -0.149 0.000 0.784 654 G HN 0.123 nan 8.290 nan 0.000 0.543 655 L N -1.514 119.395 121.223 -0.522 0.000 2.286 655 L HA 0.330 4.670 4.340 -0.000 0.000 0.203 655 L C 1.550 177.874 176.870 -0.911 0.000 1.068 655 L CA 0.371 54.700 54.840 -0.852 0.000 0.811 655 L CB 0.101 41.259 42.059 -1.502 0.000 0.989 655 L HN 0.091 nan 8.230 nan 0.000 0.467 656 F N -0.879 118.850 119.950 -0.368 0.000 2.682 656 F HA 0.239 4.766 4.527 -0.000 0.000 0.308 656 F C 1.814 177.469 175.800 -0.241 0.000 1.093 656 F CA -0.216 57.530 58.000 -0.423 0.000 1.244 656 F CB 0.031 38.548 39.000 -0.804 0.000 1.052 656 F HN -0.119 nan 8.300 nan 0.000 0.573 657 K N -0.635 119.736 120.400 -0.047 0.000 2.431 657 K HA 0.069 4.388 4.320 -0.000 0.000 0.213 657 K C 1.961 178.549 176.600 -0.020 0.000 1.258 657 K CA 0.085 56.386 56.287 0.023 0.000 0.845 657 K CB 0.101 32.673 32.500 0.119 0.000 1.498 657 K HN -0.241 nan 8.250 nan 0.000 0.451 658 Q N 1.092 120.879 119.800 -0.022 0.000 2.014 658 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 658 Q C -0.998 174.981 176.000 -0.034 0.000 0.993 658 Q CA 2.237 58.031 55.803 -0.015 0.000 0.850 658 Q CB -1.315 27.417 28.738 -0.010 0.000 0.916 658 Q HN 0.271 nan 8.270 nan 0.000 0.417 659 P HA -0.181 nan 4.420 nan 0.000 0.215 659 P C 1.021 178.256 177.300 -0.109 0.000 1.163 659 P CA 2.358 65.416 63.100 -0.070 0.000 0.894 659 P CB -0.303 31.345 31.700 -0.087 0.000 0.791 660 A N -0.496 122.229 122.820 -0.158 0.000 1.883 660 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 660 A C 2.288 179.783 177.584 -0.150 0.000 1.186 660 A CA 2.097 54.013 52.037 -0.201 0.000 0.624 660 A CB -1.487 17.383 19.000 -0.217 0.000 0.822 660 A HN 0.153 nan 8.150 nan 0.000 0.444 661 E N -0.147 119.994 120.200 -0.098 0.000 2.049 661 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 661 E C 1.951 178.497 176.600 -0.090 0.000 1.007 661 E CA 1.574 57.931 56.400 -0.072 0.000 0.809 661 E CB -0.122 29.567 29.700 -0.018 0.000 0.749 661 E HN 0.606 nan 8.360 nan 0.000 0.450 662 N N -0.019 118.646 118.700 -0.058 0.000 2.104 662 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 662 N C 1.911 177.227 175.510 -0.323 0.000 1.024 662 N CA 1.134 54.122 53.050 -0.102 0.000 0.853 662 N CB -0.483 38.066 38.487 0.103 0.000 1.008 662 N HN 0.051 nan 8.380 nan 0.000 0.424 663 V N 2.150 121.958 119.914 -0.177 0.000 2.392 663 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 663 V C 1.964 177.991 176.094 -0.112 0.000 1.059 663 V CA 1.387 63.613 62.300 -0.124 0.000 1.051 663 V CB -0.488 31.304 31.823 -0.052 0.000 0.658 663 V HN 0.302 nan 8.190 nan 0.000 0.455 664 N N -0.079 118.524 118.700 -0.161 0.000 2.106 664 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 664 N C 1.963 177.362 175.510 -0.186 0.000 1.029 664 N CA 1.359 54.315 53.050 -0.156 0.000 0.848 664 N CB -0.338 38.045 38.487 -0.174 0.000 1.007 664 N HN 0.564 nan 8.380 nan 0.000 0.423 665 Q N -0.355 119.288 119.800 -0.261 0.000 2.061 665 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 665 Q C 1.833 177.567 176.000 -0.442 0.000 0.984 665 Q CA 1.485 57.109 55.803 -0.298 0.000 0.846 665 Q CB -0.303 28.271 28.738 -0.274 0.000 0.902 665 Q HN 0.478 nan 8.270 nan 0.000 0.421 666 Y N 0.703 120.440 120.300 -0.938 0.000 2.256 666 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 666 Y C 1.463 177.229 175.900 -0.224 0.000 1.155 666 Y CA 1.236 58.938 58.100 -0.663 0.000 1.203 666 Y CB 0.019 38.141 38.460 -0.564 0.000 0.980 666 Y HN 0.043 nan 8.280 nan 0.000 0.530 667 L N -0.757 120.342 121.223 -0.206 0.000 2.591 667 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 667 L C 1.650 178.423 176.870 -0.162 0.000 1.133 667 L CA 0.678 55.412 54.840 -0.178 0.000 0.880 667 L CB -0.211 41.843 42.059 -0.008 0.000 1.033 667 L HN 0.211 nan 8.230 nan 0.000 0.450 668 T N -1.798 112.659 114.554 -0.161 0.000 3.082 668 T HA 0.079 4.429 4.350 -0.000 0.000 0.235 668 T C 0.525 175.174 174.700 -0.085 0.000 0.991 668 T CA 0.155 62.193 62.100 -0.104 0.000 1.220 668 T CB 0.271 69.091 68.868 -0.080 0.000 0.909 668 T HN 0.219 nan 8.240 nan 0.000 0.424 669 D N 0.719 121.084 120.400 -0.059 0.000 2.564 669 D HA 0.458 5.098 4.640 -0.000 0.000 0.273 669 D C 0.398 176.680 176.300 -0.030 0.000 1.192 669 D CA -0.404 53.587 54.000 -0.016 0.000 1.080 669 D CB 1.090 41.921 40.800 0.052 0.000 1.160 669 D HN 0.062 nan 8.370 nan 0.000 0.607 670 S N -1.113 114.590 115.700 0.005 0.000 2.524 670 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 670 S C 1.491 176.127 174.600 0.060 0.000 1.040 670 S CA -0.116 58.090 58.200 0.010 0.000 0.915 670 S CB 0.280 63.476 63.200 -0.008 0.000 0.831 670 S HN 0.342 nan 8.310 nan 0.000 0.492 671 K N 1.729 122.167 120.400 0.064 0.000 2.442 671 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 671 K C 1.287 177.939 176.600 0.086 0.000 1.044 671 K CA 0.781 57.103 56.287 0.058 0.000 0.948 671 K CB -0.511 32.020 32.500 0.052 0.000 0.762 671 K HN 0.313 nan 8.250 nan 0.000 0.472 672 F N -0.397 119.561 119.950 0.015 0.000 2.094 672 F HA -0.086 4.441 4.527 -0.000 0.000 0.291 672 F C 1.758 177.608 175.800 0.083 0.000 1.109 672 F CA 1.206 59.238 58.000 0.054 0.000 1.221 672 F CB -0.414 38.638 39.000 0.085 0.000 1.014 672 F HN -0.154 nan 8.300 nan 0.000 0.473 673 V N 0.772 120.813 119.914 0.212 0.000 2.324 673 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 673 V C 2.337 178.419 176.094 -0.020 0.000 1.060 673 V CA 2.404 64.784 62.300 0.132 0.000 1.042 673 V CB -0.870 31.066 31.823 0.189 0.000 0.650 673 V HN 0.502 nan 8.190 nan 0.000 0.450 674 E N 0.318 120.510 120.200 -0.014 0.000 2.005 674 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 674 E C 2.392 178.943 176.600 -0.081 0.000 0.987 674 E CA 1.217 57.597 56.400 -0.034 0.000 0.814 674 E CB -0.215 29.480 29.700 -0.009 0.000 0.772 674 E HN 0.315 nan 8.360 nan 0.000 0.453 675 R N 0.377 120.822 120.500 -0.092 0.000 2.133 675 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 675 R C 2.301 178.494 176.300 -0.178 0.000 1.137 675 R CA 2.743 58.775 56.100 -0.112 0.000 0.947 675 R CB -1.222 29.021 30.300 -0.095 0.000 0.865 675 R HN 0.286 nan 8.270 nan 0.000 0.437 676 T N 0.829 115.181 114.554 -0.337 0.000 2.720 676 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 676 T C 1.499 176.079 174.700 -0.200 0.000 1.037 676 T CA 1.351 63.225 62.100 -0.378 0.000 1.144 676 T CB -0.315 68.118 68.868 -0.725 0.000 0.864 676 T HN 0.136 nan 8.240 nan 0.000 0.444 677 L N 1.219 122.349 121.223 -0.156 0.000 2.362 677 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 677 L C 1.880 178.714 176.870 -0.060 0.000 1.134 677 L CA 1.483 56.273 54.840 -0.083 0.000 0.807 677 L CB -0.392 41.635 42.059 -0.055 0.000 0.927 677 L HN 0.097 nan 8.230 nan 0.000 0.447 678 R N -1.076 119.384 120.500 -0.067 0.000 2.391 678 R HA 0.181 4.520 4.340 -0.000 0.000 0.249 678 R C -0.397 175.876 176.300 -0.045 0.000 0.957 678 R CA -0.407 55.666 56.100 -0.046 0.000 1.093 678 R CB 0.038 30.313 30.300 -0.041 0.000 1.156 678 R HN 0.097 nan 8.270 nan 0.000 0.526 679 L N 0.961 122.151 121.223 -0.055 0.000 2.343 679 L HA 0.361 4.700 4.340 -0.000 0.000 0.275 679 L C 0.033 176.886 176.870 -0.028 0.000 1.056 679 L CA -0.897 53.917 54.840 -0.044 0.000 0.804 679 L CB 1.157 43.181 42.059 -0.058 0.000 1.203 679 L HN 0.128 nan 8.230 nan 0.000 0.440 680 A N 4.108 126.915 122.820 -0.021 0.000 2.538 680 A HA 0.289 4.609 4.320 -0.000 0.000 0.280 680 A C 1.564 179.143 177.584 -0.009 0.000 0.987 680 A CA 1.081 53.110 52.037 -0.013 0.000 0.992 680 A CB -1.495 17.499 19.000 -0.010 0.000 0.841 680 A HN 1.548 nan 8.150 nan 0.000 0.478 681 G N 2.618 111.414 108.800 -0.006 0.000 3.282 681 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.367 681 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.367 681 G C 1.573 176.474 174.900 0.001 0.000 1.377 681 G CA 1.941 47.041 45.100 -0.001 0.000 1.254 681 G HN 1.557 nan 8.290 nan 0.000 0.717 682 T N 0.506 115.063 114.554 0.006 0.000 3.035 682 T HA 0.107 4.456 4.350 -0.000 0.000 0.259 682 T C 2.406 177.111 174.700 0.007 0.000 1.078 682 T CA 1.708 63.815 62.100 0.011 0.000 1.132 682 T CB -0.178 68.703 68.868 0.021 0.000 0.900 682 T HN 0.561 nan 8.240 nan 0.000 0.480 683 Q N 0.822 120.623 119.800 0.002 0.000 2.096 683 Q HA -0.128 4.212 4.340 -0.000 0.000 0.208 683 Q C -0.578 175.416 176.000 -0.010 0.000 0.993 683 Q CA 2.093 57.895 55.803 -0.002 0.000 0.862 683 Q CB -1.121 27.611 28.738 -0.009 0.000 0.915 683 Q HN 0.440 nan 8.270 nan 0.000 0.416 684 P HA -0.240 nan 4.420 nan 0.000 0.216 684 P C 1.264 178.556 177.300 -0.013 0.000 1.167 684 P CA 1.310 64.391 63.100 -0.032 0.000 0.914 684 P CB -0.092 31.590 31.700 -0.031 0.000 0.793 685 L N -0.763 120.459 121.223 -0.002 0.000 1.994 685 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 685 L C 2.445 179.324 176.870 0.014 0.000 1.071 685 L CA 1.805 56.649 54.840 0.007 0.000 0.745 685 L CB -0.939 41.127 42.059 0.011 0.000 0.892 685 L HN 0.065 nan 8.230 nan 0.000 0.431 686 E N -0.622 119.589 120.200 0.017 0.000 2.068 686 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 686 E C 2.109 178.727 176.600 0.030 0.000 1.032 686 E CA 1.971 58.386 56.400 0.025 0.000 0.839 686 E CB -0.285 29.431 29.700 0.025 0.000 0.758 686 E HN 0.253 nan 8.360 nan 0.000 0.457 687 V N 1.400 121.332 119.914 0.030 0.000 2.214 687 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 687 V C 2.401 178.533 176.094 0.063 0.000 1.047 687 V CA 1.766 64.099 62.300 0.055 0.000 0.998 687 V CB -0.541 31.309 31.823 0.046 0.000 0.633 687 V HN 0.312 nan 8.190 nan 0.000 0.446 688 L N -0.322 120.926 121.223 0.042 0.000 2.197 688 L HA -0.264 4.075 4.340 -0.000 0.000 0.215 688 L C 2.494 179.364 176.870 -0.000 0.000 1.095 688 L CA 1.712 56.570 54.840 0.029 0.000 0.764 688 L CB -0.596 41.472 42.059 0.015 0.000 0.897 688 L HN 0.507 nan 8.230 nan 0.000 0.436 689 E N -0.534 119.673 120.200 0.012 0.000 2.230 689 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 689 E C 2.279 178.890 176.600 0.019 0.000 0.987 689 E CA 0.718 57.124 56.400 0.011 0.000 0.841 689 E CB 0.065 29.778 29.700 0.021 0.000 0.783 689 E HN 0.480 nan 8.360 nan 0.000 0.481 690 A N 1.052 123.889 122.820 0.029 0.000 1.898 690 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 690 A C 2.465 180.059 177.584 0.017 0.000 1.181 690 A CA 0.966 53.026 52.037 0.039 0.000 0.620 690 A CB -0.641 18.385 19.000 0.042 0.000 0.819 690 A HN 0.089 nan 8.150 nan 0.000 0.442 691 V N 0.172 120.077 119.914 -0.015 0.000 2.287 691 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 691 V C 2.794 178.821 176.094 -0.113 0.000 1.053 691 V CA 2.506 64.749 62.300 -0.094 0.000 1.027 691 V CB -0.844 30.865 31.823 -0.190 0.000 0.646 691 V HN 0.743 nan 8.190 nan 0.000 0.447 692 Q N 0.788 120.531 119.800 -0.095 0.000 2.061 692 Q HA -0.246 4.093 4.340 -0.000 0.000 0.204 692 Q C 2.282 178.272 176.000 -0.016 0.000 0.984 692 Q CA 2.318 58.078 55.803 -0.072 0.000 0.846 692 Q CB -0.494 28.218 28.738 -0.043 0.000 0.902 692 Q HN 0.585 nan 8.270 nan 0.000 0.421 693 R N -0.918 119.596 120.500 0.023 0.000 2.115 693 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 693 R C 2.107 178.477 176.300 0.117 0.000 1.111 693 R CA 1.565 57.710 56.100 0.076 0.000 0.976 693 R CB -0.309 30.050 30.300 0.098 0.000 0.870 693 R HN 0.212 nan 8.270 nan 0.000 0.445 694 S N -0.043 115.719 115.700 0.103 0.000 2.446 694 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 694 S C 1.554 176.270 174.600 0.194 0.000 1.016 694 S CA 0.519 58.827 58.200 0.180 0.000 0.943 694 S CB 0.120 63.375 63.200 0.092 0.000 0.786 694 S HN 0.281 nan 8.310 nan 0.000 0.508 695 L N 0.161 121.407 121.223 0.038 0.000 2.307 695 L HA 0.113 4.452 4.340 -0.000 0.000 0.211 695 L C 1.419 178.223 176.870 -0.109 0.000 1.099 695 L CA 0.404 55.192 54.840 -0.087 0.000 0.816 695 L CB 0.082 42.046 42.059 -0.159 0.000 0.952 695 L HN 0.193 nan 8.230 nan 0.000 0.455 696 V N -1.894 117.998 119.914 -0.036 0.000 3.668 696 V HA 0.010 4.130 4.120 -0.000 0.000 0.199 696 V C 1.902 178.001 176.094 0.009 0.000 1.241 696 V CA -0.151 62.129 62.300 -0.034 0.000 1.308 696 V CB -0.124 31.679 31.823 -0.034 0.000 1.411 696 V HN 0.045 nan 8.190 nan 0.000 0.535 697 L N 0.540 121.785 121.223 0.036 0.000 1.991 697 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 697 L C 2.410 179.337 176.870 0.094 0.000 1.079 697 L CA 2.323 57.202 54.840 0.065 0.000 0.778 697 L CB -0.486 41.623 42.059 0.083 0.000 0.893 697 L HN 0.505 nan 8.230 nan 0.000 0.437 698 Q N -0.952 118.931 119.800 0.138 0.000 2.319 698 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 698 Q C 0.499 176.553 176.000 0.090 0.000 0.896 698 Q CA -0.283 55.634 55.803 0.190 0.000 0.942 698 Q CB 0.274 29.209 28.738 0.327 0.000 1.083 698 Q HN 0.250 nan 8.270 nan 0.000 0.510 699 R N 3.555 124.051 120.500 -0.005 0.000 2.473 699 R HA 0.056 4.396 4.340 -0.000 0.000 0.315 699 R C -2.335 173.809 176.300 -0.260 0.000 0.972 699 R CA -0.892 55.067 56.100 -0.235 0.000 1.047 699 R CB 0.346 30.604 30.300 -0.069 0.000 0.932 699 R HN 0.014 nan 8.270 nan 0.000 0.411 700 P HA 0.120 nan 4.420 nan 0.000 0.281 700 P C -0.573 176.650 177.300 -0.128 0.000 1.249 700 P CA -0.320 62.660 63.100 -0.200 0.000 0.810 700 P CB 1.438 33.052 31.700 -0.144 0.000 1.008 701 Q N -0.396 119.382 119.800 -0.036 0.000 2.353 701 Q HA 0.149 4.489 4.340 -0.000 0.000 0.240 701 Q C 0.654 176.672 176.000 0.031 0.000 0.868 701 Q CA 0.825 56.629 55.803 0.003 0.000 0.944 701 Q CB 0.814 29.559 28.738 0.011 0.000 1.104 701 Q HN 0.499 nan 8.270 nan 0.000 0.531 702 T N -1.562 113.018 114.554 0.043 0.000 2.865 702 T HA 0.218 4.568 4.350 -0.000 0.000 0.294 702 T C -0.440 174.356 174.700 0.159 0.000 1.119 702 T CA -0.689 61.467 62.100 0.092 0.000 1.007 702 T CB 0.900 69.809 68.868 0.068 0.000 1.225 702 T HN 0.340 nan 8.240 nan 0.000 0.515 703 W N 2.144 123.447 121.300 0.005 0.000 2.402 703 W HA 0.025 4.685 4.660 0.000 0.000 0.286 703 W C 1.563 178.098 176.519 0.027 0.000 1.221 703 W CA 1.234 58.587 57.345 0.014 0.000 1.257 703 W CB -0.415 29.047 29.460 0.003 0.000 1.120 703 W HN 0.883 nan 8.180 nan 0.000 0.551 704 G N 0.671 109.417 108.800 -0.090 0.000 2.432 704 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 704 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 704 G C 1.098 175.879 174.900 -0.199 0.000 1.135 704 G CA 1.203 46.168 45.100 -0.225 0.000 0.767 704 G HN 0.183 nan 8.290 nan 0.000 0.550 705 D N 0.024 120.370 120.400 -0.090 0.000 2.144 705 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 705 D C 2.522 178.795 176.300 -0.044 0.000 0.978 705 D CA 0.704 54.671 54.000 -0.055 0.000 0.833 705 D CB -0.311 40.490 40.800 0.002 0.000 0.961 705 D HN 0.307 nan 8.370 nan 0.000 0.470 706 C N 0.153 119.435 119.300 -0.030 0.000 2.446 706 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 706 C C 2.921 177.819 174.990 -0.153 0.000 1.275 706 C CA 0.003 59.059 59.018 0.064 0.000 1.727 706 C CB -0.757 27.103 27.740 0.201 0.000 2.010 706 C HN 0.152 nan 8.230 nan 0.000 0.486 707 V N 0.805 120.431 119.914 -0.481 0.000 2.407 707 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 707 V C 2.519 178.441 176.094 -0.286 0.000 1.055 707 V CA 2.436 64.457 62.300 -0.466 0.000 1.049 707 V CB -1.014 30.433 31.823 -0.627 0.000 0.662 707 V HN 0.606 nan 8.190 nan 0.000 0.455 708 T N -1.350 113.030 114.554 -0.289 0.000 2.737 708 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 708 T C 1.411 175.814 174.700 -0.495 0.000 1.038 708 T CA 1.837 63.703 62.100 -0.390 0.000 1.144 708 T CB -0.348 68.302 68.868 -0.363 0.000 0.866 708 T HN 0.740 nan 8.240 nan 0.000 0.434 709 W N 2.201 123.202 121.300 -0.499 0.000 2.318 709 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 709 W C 2.525 178.880 176.519 -0.273 0.000 1.221 709 W CA 1.522 58.581 57.345 -0.477 0.000 1.266 709 W CB -0.631 28.342 29.460 -0.812 0.000 1.150 709 W HN 0.235 nan 8.180 nan 0.000 0.496 710 A N -0.246 122.482 122.820 -0.153 0.000 1.883 710 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 710 A C 2.097 179.644 177.584 -0.062 0.000 1.186 710 A CA 1.977 53.917 52.037 -0.162 0.000 0.624 710 A CB -1.795 17.294 19.000 0.149 0.000 0.822 710 A HN 0.568 nan 8.150 nan 0.000 0.444 711 C N -0.798 118.426 119.300 -0.128 0.000 2.425 711 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 711 C C 2.553 177.616 174.990 0.121 0.000 1.280 711 C CA 1.362 60.291 59.018 -0.150 0.000 1.744 711 C CB -1.695 25.846 27.740 -0.333 0.000 1.989 711 C HN 0.730 nan 8.230 nan 0.000 0.491 712 H N -2.123 116.866 119.070 -0.135 0.000 2.357 712 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 712 H C 2.175 177.426 175.328 -0.129 0.000 1.082 712 H CA 1.752 57.726 56.048 -0.123 0.000 1.342 712 H CB -0.197 29.450 29.762 -0.191 0.000 1.389 712 H HN 0.603 nan 8.280 nan 0.000 0.511 713 H N -0.334 118.554 119.070 -0.303 0.000 2.389 713 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 713 H C 2.140 177.416 175.328 -0.086 0.000 1.081 713 H CA 1.584 57.426 56.048 -0.343 0.000 1.345 713 H CB -0.316 29.004 29.762 -0.736 0.000 1.393 713 H HN 0.444 nan 8.280 nan 0.000 0.520 714 W N 0.698 121.936 121.300 -0.104 0.000 2.338 714 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 714 W C 2.197 178.546 176.519 -0.283 0.000 1.212 714 W CA 2.100 59.359 57.345 -0.143 0.000 1.264 714 W CB -0.264 29.147 29.460 -0.081 0.000 1.142 714 W HN 0.310 nan 8.180 nan 0.000 0.512 715 H N -0.998 118.187 119.070 0.192 0.000 2.357 715 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 715 H C 2.123 177.254 175.328 -0.329 0.000 1.082 715 H CA 2.081 58.139 56.048 0.017 0.000 1.342 715 H CB -0.787 29.000 29.762 0.042 0.000 1.389 715 H HN 0.126 nan 8.280 nan 0.000 0.511 716 T N 1.377 115.761 114.554 -0.283 0.000 2.684 716 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 716 T C 2.067 176.420 174.700 -0.577 0.000 1.036 716 T CA 1.204 63.042 62.100 -0.437 0.000 1.148 716 T CB 0.010 68.635 68.868 -0.406 0.000 0.863 716 T HN 0.330 nan 8.240 nan 0.000 0.436 717 Q N -0.167 119.154 119.800 -0.800 0.000 2.163 717 Q HA 0.058 4.397 4.340 -0.000 0.000 0.198 717 Q C 1.480 176.792 176.000 -1.148 0.000 0.954 717 Q CA 1.204 56.427 55.803 -0.967 0.000 0.851 717 Q CB -0.176 27.834 28.738 -1.213 0.000 0.928 717 Q HN 0.686 nan 8.270 nan 0.000 0.459 718 Y N -1.970 117.857 120.300 -0.788 0.000 2.458 718 Y HA 0.166 4.716 4.550 -0.000 0.000 0.256 718 Y C 1.740 177.185 175.900 -0.757 0.000 1.159 718 Y CA -0.503 57.047 58.100 -0.916 0.000 1.261 718 Y CB 0.066 37.626 38.460 -1.500 0.000 1.119 718 Y HN 0.143 nan 8.280 nan 0.000 0.524 719 C N -0.749 118.234 119.300 -0.529 0.000 3.066 719 C HA 0.143 4.603 4.460 -0.000 0.000 0.277 719 C C 2.159 176.949 174.990 -0.334 0.000 2.279 719 C CA 0.411 59.236 59.018 -0.321 0.000 1.720 719 C CB -0.570 27.090 27.740 -0.133 0.000 1.478 719 C HN 0.361 nan 8.230 nan 0.000 0.723 720 N N 2.536 120.947 118.700 -0.482 0.000 2.007 720 N HA -0.129 4.611 4.740 -0.000 0.000 0.197 720 N C 1.095 176.178 175.510 -0.712 0.000 1.050 720 N CA 1.929 54.410 53.050 -0.949 0.000 0.856 720 N CB -0.983 36.609 38.487 -1.491 0.000 1.050 720 N HN 0.570 nan 8.380 nan 0.000 0.423 721 N N 0.750 119.133 118.700 -0.528 0.000 2.272 721 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 721 N C 1.556 176.959 175.510 -0.178 0.000 1.014 721 N CA 0.404 53.281 53.050 -0.288 0.000 0.870 721 N CB -0.157 38.187 38.487 -0.238 0.000 0.975 721 N HN 0.249 nan 8.380 nan 0.000 0.433 722 I N 1.209 121.638 120.570 -0.235 0.000 2.193 722 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 722 I C 2.137 178.208 176.117 -0.075 0.000 1.084 722 I CA 0.916 62.103 61.300 -0.188 0.000 1.365 722 I CB -0.848 36.977 38.000 -0.291 0.000 1.064 722 I HN 0.114 nan 8.210 nan 0.000 0.410 723 R N 0.335 120.799 120.500 -0.060 0.000 2.127 723 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 723 R C 2.160 178.558 176.300 0.163 0.000 1.134 723 R CA 1.346 57.486 56.100 0.068 0.000 0.975 723 R CB -0.341 30.036 30.300 0.129 0.000 0.865 723 R HN 0.377 nan 8.270 nan 0.000 0.447 724 Q N 1.106 121.000 119.800 0.157 0.000 2.079 724 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 724 Q C 1.935 178.053 176.000 0.198 0.000 0.974 724 Q CA 1.211 57.133 55.803 0.197 0.000 0.840 724 Q CB -0.291 28.554 28.738 0.178 0.000 0.898 724 Q HN 0.219 nan 8.270 nan 0.000 0.430 725 L N -0.204 121.127 121.223 0.180 0.000 2.046 725 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 725 L C 1.921 179.036 176.870 0.408 0.000 1.077 725 L CA 1.646 56.671 54.840 0.308 0.000 0.747 725 L CB -0.448 41.782 42.059 0.285 0.000 0.896 725 L HN 0.362 nan 8.230 nan 0.000 0.432 726 L N -1.369 120.029 121.223 0.290 0.000 2.362 726 L HA -0.196 4.144 4.340 -0.000 0.000 0.219 726 L C 2.364 179.368 176.870 0.223 0.000 1.134 726 L CA 0.986 55.993 54.840 0.279 0.000 0.807 726 L CB -0.671 41.466 42.059 0.130 0.000 0.927 726 L HN 0.459 nan 8.230 nan 0.000 0.447 727 H N 0.241 119.369 119.070 0.096 0.000 2.343 727 H HA -0.056 4.500 4.556 -0.000 0.000 0.303 727 H C 2.045 177.329 175.328 -0.073 0.000 1.068 727 H CA 1.629 57.689 56.048 0.020 0.000 1.359 727 H CB 0.284 30.053 29.762 0.012 0.000 1.402 727 H HN 0.150 nan 8.280 nan 0.000 0.515 728 N N -0.645 118.002 118.700 -0.089 0.000 2.331 728 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 728 N C -0.778 174.208 175.510 -0.874 0.000 1.019 728 N CA 0.776 53.512 53.050 -0.524 0.000 0.881 728 N CB 0.312 38.393 38.487 -0.677 0.000 0.972 728 N HN 0.224 nan 8.380 nan 0.000 0.435 729 F N -0.336 119.614 119.950 0.000 0.000 2.809 729 F HA 0.411 4.938 4.527 -0.000 0.000 0.369 729 F C -2.420 173.557 175.800 0.295 0.000 1.225 729 F CA -2.527 55.433 58.000 -0.068 0.000 1.201 729 F CB 1.553 40.369 39.000 -0.308 0.000 1.527 729 F HN -0.270 nan 8.300 nan 0.000 0.565 730 P HA 0.055 nan 4.420 nan 0.000 0.270 730 P C -1.923 175.662 177.300 0.475 0.000 1.227 730 P CA -0.802 62.463 63.100 0.275 0.000 0.788 730 P CB 0.485 32.252 31.700 0.113 0.000 0.926 731 P HA -0.174 nan 4.420 nan 0.000 0.216 731 P C 0.442 177.962 177.300 0.366 0.000 1.150 731 P CA 1.654 64.910 63.100 0.260 0.000 0.837 731 P CB -0.272 31.462 31.700 0.056 0.000 0.786 732 D N -2.334 118.212 120.400 0.242 0.000 2.395 732 D HA -0.009 4.631 4.640 -0.000 0.000 0.226 732 D C 0.449 176.856 176.300 0.177 0.000 1.146 732 D CA -0.109 54.003 54.000 0.186 0.000 0.830 732 D CB -0.801 40.063 40.800 0.107 0.000 0.958 732 D HN 0.055 nan 8.370 nan 0.000 0.501 733 Q N 0.662 120.604 119.800 0.237 0.000 2.337 733 Q HA 0.241 4.581 4.340 -0.000 0.000 0.270 733 Q C -0.158 175.928 176.000 0.144 0.000 1.002 733 Q CA 0.136 56.026 55.803 0.145 0.000 0.888 733 Q CB 1.225 30.020 28.738 0.096 0.000 1.222 733 Q HN 0.373 nan 8.270 nan 0.000 0.400 734 L N 1.352 122.627 121.223 0.087 0.000 2.313 734 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 734 L C 0.663 177.575 176.870 0.069 0.000 1.010 734 L CA -0.794 54.093 54.840 0.079 0.000 0.814 734 L CB 1.768 43.857 42.059 0.051 0.000 1.304 734 L HN 0.531 nan 8.230 nan 0.000 0.441 735 T N -1.313 113.278 114.554 0.062 0.000 2.810 735 T HA 0.073 4.422 4.350 -0.000 0.000 0.277 735 T C 1.197 175.912 174.700 0.026 0.000 0.973 735 T CA -0.107 62.023 62.100 0.051 0.000 0.949 735 T CB 1.300 70.187 68.868 0.031 0.000 1.075 735 T HN 0.800 nan 8.240 nan 0.000 0.537 736 S N 0.314 116.024 115.700 0.018 0.000 2.428 736 S HA -0.095 4.374 4.470 -0.000 0.000 0.230 736 S C 1.902 176.506 174.600 0.006 0.000 1.014 736 S CA 0.923 59.128 58.200 0.009 0.000 0.957 736 S CB -0.634 62.570 63.200 0.006 0.000 0.784 736 S HN 0.697 nan 8.310 nan 0.000 0.499 737 S N 0.355 116.058 115.700 0.005 0.000 2.603 737 S HA 0.461 4.931 4.470 -0.000 0.000 0.220 737 S C 1.593 176.196 174.600 0.004 0.000 0.967 737 S CA 0.294 58.494 58.200 0.001 0.000 0.920 737 S CB -0.569 62.629 63.200 -0.004 0.000 0.773 737 S HN 1.326 nan 8.310 nan 0.000 0.529 738 G N 0.628 109.434 108.800 0.010 0.000 2.179 738 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 738 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 738 G C 0.301 175.211 174.900 0.017 0.000 0.977 738 G CA -0.023 45.086 45.100 0.014 0.000 0.641 738 G HN 1.226 nan 8.290 nan 0.000 0.533 739 A N 0.356 123.183 122.820 0.013 0.000 2.313 739 A HA 0.739 5.059 4.320 -0.000 0.000 0.261 739 A C -2.017 175.584 177.584 0.027 0.000 1.090 739 A CA -0.997 51.045 52.037 0.009 0.000 0.807 739 A CB 0.515 19.507 19.000 -0.013 0.000 1.055 739 A HN 0.149 nan 8.150 nan 0.000 0.492 740 P HA 0.172 nan 4.420 nan 0.000 0.276 740 P C 0.219 177.538 177.300 0.030 0.000 1.235 740 P CA -0.169 62.973 63.100 0.070 0.000 0.772 740 P CB 0.351 32.100 31.700 0.080 0.000 0.871 741 F N 2.978 122.863 119.950 -0.108 0.000 2.146 741 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 741 F C 0.474 176.042 175.800 -0.387 0.000 1.096 741 F CA 0.776 58.586 58.000 -0.317 0.000 1.275 741 F CB -0.271 38.459 39.000 -0.451 0.000 1.008 741 F HN 0.295 nan 8.300 nan 0.000 0.480 742 W N 2.179 123.464 121.300 -0.025 0.000 1.606 742 W HA 0.360 5.020 4.660 -0.000 0.000 0.455 742 W C 0.199 176.656 176.519 -0.104 0.000 0.711 742 W CA -0.213 57.078 57.345 -0.091 0.000 1.876 742 W CB -0.075 29.448 29.460 0.105 0.000 1.776 742 W HN -0.082 nan 8.180 nan 0.000 0.229 743 S N 0.666 116.345 115.700 -0.035 0.000 2.556 743 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 743 S C 0.453 175.005 174.600 -0.079 0.000 1.135 743 S CA 0.206 58.394 58.200 -0.019 0.000 0.858 743 S CB 1.017 64.200 63.200 -0.027 0.000 1.114 743 S HN 0.876 nan 8.310 nan 0.000 0.468 744 G N 3.589 112.369 108.800 -0.035 0.000 2.536 744 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 744 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 744 G C -1.518 173.364 174.900 -0.030 0.000 1.152 744 G CA 0.150 45.224 45.100 -0.044 0.000 0.970 744 G HN 0.889 nan 8.290 nan 0.000 0.549 745 P HA 0.152 nan 4.420 nan 0.000 0.244 745 P C 0.172 177.467 177.300 -0.008 0.000 1.211 745 P CA 0.966 64.051 63.100 -0.025 0.000 0.760 745 P CB -0.017 31.651 31.700 -0.053 0.000 0.961 746 K N 0.691 121.078 120.400 -0.022 0.000 2.221 746 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 746 K C 0.002 176.757 176.600 0.259 0.000 0.944 746 K CA -0.635 55.708 56.287 0.094 0.000 0.823 746 K CB 2.103 34.508 32.500 -0.158 0.000 1.113 746 K HN -0.081 nan 8.250 nan 0.000 0.431 747 R N 1.294 122.023 120.500 0.382 0.000 2.393 747 R HA 0.244 4.584 4.340 -0.000 0.000 0.315 747 R C -0.777 175.613 176.300 0.151 0.000 0.952 747 R CA -0.619 55.641 56.100 0.268 0.000 0.842 747 R CB 1.518 31.962 30.300 0.239 0.000 1.163 747 R HN 0.599 nan 8.270 nan 0.000 0.450 748 C N 6.216 125.393 119.300 -0.205 0.000 2.629 748 C HA 0.357 4.816 4.460 -0.000 0.000 0.410 748 C C -1.633 172.972 174.990 -0.642 0.000 1.339 748 C CA -1.307 57.095 59.018 -1.027 0.000 1.810 748 C CB -0.299 26.857 27.740 -0.973 0.000 2.549 748 C HN 0.625 nan 8.230 nan 0.000 0.589 749 P HA 0.375 nan 4.420 nan 0.000 0.281 749 P C -1.389 175.690 177.300 -0.368 0.000 1.281 749 P CA 0.149 62.835 63.100 -0.691 0.000 0.811 749 P CB 1.059 31.983 31.700 -1.292 0.000 1.154 750 H N -2.155 116.673 119.070 -0.404 0.000 2.865 750 H HA 0.459 5.015 4.556 -0.000 0.000 0.362 750 H C -2.980 172.212 175.328 -0.228 0.000 1.114 750 H CA -2.677 53.218 56.048 -0.256 0.000 1.208 750 H CB 1.279 30.932 29.762 -0.181 0.000 1.727 750 H HN 0.178 nan 8.280 nan 0.000 0.534 751 P HA 0.078 nan 4.420 nan 0.000 0.271 751 P C -0.340 176.845 177.300 -0.192 0.000 1.218 751 P CA -0.489 62.472 63.100 -0.232 0.000 0.780 751 P CB 1.425 33.061 31.700 -0.106 0.000 0.901 752 L N 2.378 123.466 121.223 -0.226 0.000 2.416 752 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 752 L C 0.988 177.965 176.870 0.177 0.000 1.093 752 L CA 0.356 55.162 54.840 -0.057 0.000 0.801 752 L CB 0.473 42.434 42.059 -0.163 0.000 1.191 752 L HN 0.352 nan 8.230 nan 0.000 0.459 753 T N 1.775 116.523 114.554 0.324 0.000 2.815 753 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 753 T C -0.400 174.540 174.700 0.399 0.000 1.000 753 T CA -0.303 62.008 62.100 0.352 0.000 0.958 753 T CB 0.224 69.226 68.868 0.224 0.000 0.944 753 T HN 0.202 nan 8.240 nan 0.000 0.442 754 F N 3.495 123.498 119.950 0.090 0.000 2.607 754 F HA 0.283 4.809 4.527 -0.001 0.000 0.374 754 F C 0.546 176.352 175.800 0.011 0.000 1.104 754 F CA 0.356 58.126 58.000 -0.382 0.000 1.296 754 F CB 0.434 39.070 39.000 -0.606 0.000 1.085 754 F HN 0.453 nan 8.300 nan 0.000 0.584 755 D N 4.754 124.861 120.400 -0.489 0.000 2.470 755 D HA 0.181 4.821 4.640 -0.000 0.000 0.233 755 D C 0.274 176.222 176.300 -0.586 0.000 1.372 755 D CA -0.461 53.324 54.000 -0.359 0.000 0.994 755 D CB 1.162 41.809 40.800 -0.255 0.000 1.377 755 D HN 0.239 nan 8.370 nan 0.000 0.586 756 V N 3.423 123.106 119.914 -0.385 0.000 2.469 756 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 756 V C 1.778 177.758 176.094 -0.191 0.000 1.064 756 V CA 1.386 63.543 62.300 -0.237 0.000 1.066 756 V CB -0.463 31.355 31.823 -0.010 0.000 0.667 756 V HN 0.628 nan 8.190 nan 0.000 0.461 757 N N 0.710 119.303 118.700 -0.178 0.000 2.521 757 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 757 N C 0.665 176.060 175.510 -0.193 0.000 1.146 757 N CA 0.204 53.171 53.050 -0.140 0.000 0.893 757 N CB -0.315 38.112 38.487 -0.100 0.000 0.975 757 N HN 0.455 nan 8.380 nan 0.000 0.451 758 N N 1.173 119.679 118.700 -0.324 0.000 2.462 758 N HA 0.083 4.823 4.740 -0.000 0.000 0.242 758 N C 0.662 176.009 175.510 -0.271 0.000 1.010 758 N CA 0.073 52.878 53.050 -0.408 0.000 0.939 758 N CB 0.840 38.781 38.487 -0.910 0.000 1.127 758 N HN -0.126 nan 8.380 nan 0.000 0.509 759 T N 3.873 118.341 114.554 -0.144 0.000 2.680 759 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 759 T C 1.864 176.565 174.700 0.001 0.000 1.033 759 T CA 1.048 63.117 62.100 -0.051 0.000 1.152 759 T CB -0.097 68.757 68.868 -0.023 0.000 0.859 759 T HN 0.511 nan 8.240 nan 0.000 0.452 760 L N -0.050 121.170 121.223 -0.005 0.000 2.012 760 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 760 L C 2.574 179.573 176.870 0.215 0.000 1.073 760 L CA 1.876 56.777 54.840 0.102 0.000 0.748 760 L CB -0.482 41.640 42.059 0.105 0.000 0.891 760 L HN 0.547 nan 8.230 nan 0.000 0.431 761 H N -0.817 118.212 119.070 -0.068 0.000 2.290 761 H HA -0.253 4.303 4.556 -0.000 0.000 0.298 761 H C 2.375 177.677 175.328 -0.042 0.000 1.087 761 H CA 1.343 57.279 56.048 -0.188 0.000 1.291 761 H CB 0.040 29.341 29.762 -0.769 0.000 1.369 761 H HN 0.338 nan 8.280 nan 0.000 0.492 762 L N 0.895 122.158 121.223 0.066 0.000 2.046 762 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 762 L C 1.848 178.828 176.870 0.183 0.000 1.077 762 L CA 1.143 56.053 54.840 0.116 0.000 0.747 762 L CB -0.274 41.818 42.059 0.055 0.000 0.896 762 L HN 0.318 nan 8.230 nan 0.000 0.432 763 D N -0.882 119.625 120.400 0.179 0.000 2.133 763 D HA -0.287 4.353 4.640 -0.000 0.000 0.195 763 D C 1.800 178.259 176.300 0.264 0.000 0.997 763 D CA 1.531 55.652 54.000 0.202 0.000 0.840 763 D CB -0.276 40.634 40.800 0.183 0.000 0.947 763 D HN 0.375 nan 8.370 nan 0.000 0.452 764 Y N 1.433 121.860 120.300 0.211 0.000 2.114 764 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 764 Y C 2.333 178.430 175.900 0.327 0.000 1.143 764 Y CA 1.251 59.520 58.100 0.282 0.000 1.135 764 Y CB -0.383 38.281 38.460 0.340 0.000 0.980 764 Y HN -0.208 nan 8.280 nan 0.000 0.499 765 V N 0.276 120.415 119.914 0.374 0.000 2.255 765 V HA -0.393 3.727 4.120 -0.000 0.000 0.247 765 V C 2.448 178.622 176.094 0.133 0.000 1.051 765 V CA 2.111 64.553 62.300 0.237 0.000 1.018 765 V CB -0.761 31.196 31.823 0.223 0.000 0.641 765 V HN 0.438 nan 8.190 nan 0.000 0.445 766 M N -0.009 119.682 119.600 0.152 0.000 2.089 766 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 766 M C 2.353 178.672 176.300 0.031 0.000 1.071 766 M CA 2.598 57.976 55.300 0.130 0.000 1.096 766 M CB -1.630 31.059 32.600 0.150 0.000 1.330 766 M HN 0.442 nan 8.290 nan 0.000 0.403 767 A N -0.304 122.562 122.820 0.078 0.000 1.855 767 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 767 A C 2.431 180.023 177.584 0.014 0.000 1.191 767 A CA 2.165 54.249 52.037 0.078 0.000 0.613 767 A CB -1.028 18.160 19.000 0.313 0.000 0.829 767 A HN 0.490 nan 8.150 nan 0.000 0.442 768 A N -0.120 122.756 122.820 0.093 0.000 1.902 768 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 768 A C 2.504 180.239 177.584 0.252 0.000 1.181 768 A CA 2.156 54.314 52.037 0.202 0.000 0.623 768 A CB -1.031 18.088 19.000 0.199 0.000 0.818 768 A HN 1.049 nan 8.150 nan 0.000 0.443 769 A N -0.010 122.932 122.820 0.202 0.000 1.902 769 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 769 A C 2.029 179.785 177.584 0.287 0.000 1.181 769 A CA 1.644 53.805 52.037 0.207 0.000 0.623 769 A CB -0.607 18.341 19.000 -0.087 0.000 0.818 769 A HN 0.566 nan 8.150 nan 0.000 0.443 770 N N 0.061 118.844 118.700 0.137 0.000 2.084 770 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 770 N C 1.778 177.183 175.510 -0.174 0.000 1.030 770 N CA 1.475 54.485 53.050 -0.067 0.000 0.849 770 N CB -0.381 37.697 38.487 -0.682 0.000 1.012 770 N HN 0.484 nan 8.380 nan 0.000 0.423 771 L N -0.172 120.827 121.223 -0.374 0.000 2.046 771 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 771 L C 2.304 178.879 176.870 -0.492 0.000 1.077 771 L CA 1.010 55.438 54.840 -0.687 0.000 0.747 771 L CB -0.482 40.568 42.059 -1.681 0.000 0.896 771 L HN 0.074 nan 8.230 nan 0.000 0.432 772 F N 0.679 120.401 119.950 -0.380 0.000 2.134 772 F HA -0.239 4.288 4.527 0.000 0.000 0.299 772 F C 2.415 178.180 175.800 -0.060 0.000 1.097 772 F CA 1.189 59.065 58.000 -0.207 0.000 1.264 772 F CB -0.298 38.455 39.000 -0.412 0.000 1.001 772 F HN 0.009 nan 8.300 nan 0.000 0.479 773 A N -0.070 122.797 122.820 0.079 0.000 1.865 773 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 773 A C 2.171 179.716 177.584 -0.065 0.000 1.191 773 A CA 1.906 53.989 52.037 0.077 0.000 0.623 773 A CB -1.047 18.104 19.000 0.251 0.000 0.826 773 A HN 0.561 nan 8.150 nan 0.000 0.444 774 Q N -1.262 118.473 119.800 -0.108 0.000 2.077 774 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 774 Q C 2.182 178.084 176.000 -0.163 0.000 0.989 774 Q CA 2.066 57.781 55.803 -0.147 0.000 0.853 774 Q CB -0.490 28.181 28.738 -0.111 0.000 0.907 774 Q HN 0.641 nan 8.270 nan 0.000 0.418 775 T N -0.506 113.929 114.554 -0.198 0.000 2.802 775 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 775 T C 0.589 175.074 174.700 -0.358 0.000 1.062 775 T CA 1.277 63.212 62.100 -0.276 0.000 1.133 775 T CB -0.146 68.475 68.868 -0.412 0.000 0.852 775 T HN 0.340 nan 8.240 nan 0.000 0.485 776 Y N -0.611 119.544 120.300 -0.242 0.000 2.467 776 Y HA 0.402 4.952 4.550 0.000 0.000 0.250 776 Y C 1.647 177.457 175.900 -0.150 0.000 1.155 776 Y CA -0.177 57.814 58.100 -0.181 0.000 1.249 776 Y CB 0.575 38.882 38.460 -0.254 0.000 1.146 776 Y HN 0.217 nan 8.280 nan 0.000 0.524 777 G N 0.958 109.627 108.800 -0.219 0.000 2.149 777 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 777 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 777 G C -0.196 174.544 174.900 -0.267 0.000 1.018 777 G CA -0.022 44.742 45.100 -0.561 0.000 0.728 777 G HN 0.232 nan 8.290 nan 0.000 0.508 778 L N 0.259 121.399 121.223 -0.139 0.000 2.360 778 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 778 L C 0.900 177.706 176.870 -0.106 0.000 1.057 778 L CA -0.817 53.978 54.840 -0.074 0.000 0.803 778 L CB 1.485 43.557 42.059 0.022 0.000 1.207 778 L HN 0.094 nan 8.230 nan 0.000 0.445 779 T N 1.024 115.506 114.554 -0.121 0.000 2.897 779 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 779 T C 0.448 174.947 174.700 -0.334 0.000 1.004 779 T CA -0.210 61.774 62.100 -0.194 0.000 1.106 779 T CB 1.534 70.292 68.868 -0.184 0.000 0.949 779 T HN 0.796 nan 8.240 nan 0.000 0.520 780 G N 0.955 109.462 108.800 -0.488 0.000 2.782 780 G HA2 0.668 4.628 3.960 -0.000 0.000 0.201 780 G HA3 0.668 4.628 3.960 -0.000 0.000 0.201 780 G C -0.611 173.556 174.900 -1.221 0.000 1.374 780 G CA -0.483 43.949 45.100 -1.115 0.000 1.039 780 G HN 0.801 nan 8.290 nan 0.000 0.576 781 S N -2.327 112.648 115.700 -1.208 0.000 2.547 781 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 781 S C -0.688 173.803 174.600 -0.181 0.000 1.150 781 S CA -0.498 57.354 58.200 -0.581 0.000 0.850 781 S CB 1.748 64.606 63.200 -0.570 0.000 1.118 781 S HN 0.481 nan 8.310 nan 0.000 0.461 782 Q N 0.971 120.750 119.800 -0.036 0.000 2.159 782 Q HA 0.219 4.559 4.340 -0.000 0.000 0.217 782 Q C -0.936 175.120 176.000 0.093 0.000 0.818 782 Q CA -0.269 55.582 55.803 0.080 0.000 1.008 782 Q CB 0.529 29.346 28.738 0.131 0.000 1.148 782 Q HN 0.581 nan 8.270 nan 0.000 0.491 783 D N 1.239 121.689 120.400 0.084 0.000 2.402 783 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 783 D C 0.755 177.132 176.300 0.129 0.000 1.226 783 D CA 0.141 54.197 54.000 0.093 0.000 0.918 783 D CB 0.469 41.318 40.800 0.081 0.000 1.043 783 D HN 0.152 nan 8.370 nan 0.000 0.506 784 R N 2.300 122.867 120.500 0.111 0.000 2.105 784 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 784 R C 1.980 178.338 176.300 0.096 0.000 1.135 784 R CA 1.415 57.581 56.100 0.110 0.000 0.967 784 R CB -0.049 30.305 30.300 0.090 0.000 0.861 784 R HN 0.398 nan 8.270 nan 0.000 0.442 785 A N 1.343 124.211 122.820 0.079 0.000 1.902 785 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 785 A C 2.392 180.023 177.584 0.078 0.000 1.181 785 A CA 1.670 53.747 52.037 0.066 0.000 0.623 785 A CB -0.591 18.441 19.000 0.053 0.000 0.818 785 A HN 0.396 nan 8.150 nan 0.000 0.443 786 A N -0.581 122.298 122.820 0.099 0.000 1.877 786 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 786 A C 2.227 179.889 177.584 0.129 0.000 1.186 786 A CA 1.812 53.920 52.037 0.118 0.000 0.620 786 A CB -0.989 18.102 19.000 0.151 0.000 0.822 786 A HN 0.403 nan 8.150 nan 0.000 0.443 787 V N -0.086 119.923 119.914 0.159 0.000 2.407 787 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 787 V C 3.041 179.178 176.094 0.071 0.000 1.055 787 V CA 1.882 64.252 62.300 0.117 0.000 1.049 787 V CB -1.208 30.708 31.823 0.154 0.000 0.662 787 V HN 0.622 nan 8.190 nan 0.000 0.455 788 A N -0.641 122.228 122.820 0.082 0.000 1.902 788 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 788 A C 2.568 180.187 177.584 0.057 0.000 1.181 788 A CA 2.275 54.355 52.037 0.072 0.000 0.623 788 A CB -0.753 18.282 19.000 0.059 0.000 0.818 788 A HN 0.500 nan 8.150 nan 0.000 0.443 789 S N -0.397 115.335 115.700 0.053 0.000 2.355 789 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 789 S C 1.961 176.578 174.600 0.029 0.000 1.031 789 S CA 1.430 59.655 58.200 0.041 0.000 0.993 789 S CB -0.530 62.697 63.200 0.045 0.000 0.859 789 S HN 0.478 nan 8.310 nan 0.000 0.453 790 L N 1.072 122.309 121.223 0.023 0.000 2.079 790 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 790 L C 2.491 179.343 176.870 -0.031 0.000 1.081 790 L CA 1.145 55.978 54.840 -0.013 0.000 0.752 790 L CB -0.580 41.448 42.059 -0.052 0.000 0.896 790 L HN 0.346 nan 8.230 nan 0.000 0.433 791 L N -0.804 120.410 121.223 -0.015 0.000 2.131 791 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 791 L C 2.666 179.540 176.870 0.007 0.000 1.092 791 L CA 1.130 55.962 54.840 -0.014 0.000 0.759 791 L CB -0.446 41.647 42.059 0.056 0.000 0.903 791 L HN 0.348 nan 8.230 nan 0.000 0.435 792 Q N -0.572 119.244 119.800 0.026 0.000 2.197 792 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 792 Q C 1.937 177.943 176.000 0.011 0.000 0.984 792 Q CA 1.792 57.612 55.803 0.028 0.000 0.869 792 Q CB -0.037 28.718 28.738 0.028 0.000 0.906 792 Q HN 0.443 nan 8.270 nan 0.000 0.426 793 S N -0.419 115.279 115.700 -0.003 0.000 2.575 793 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 793 S C 0.228 174.815 174.600 -0.023 0.000 0.966 793 S CA -0.258 57.937 58.200 -0.010 0.000 0.911 793 S CB 0.596 63.791 63.200 -0.009 0.000 0.780 793 S HN -0.002 nan 8.310 nan 0.000 0.514 794 V N 2.739 122.630 119.914 -0.039 0.000 2.455 794 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 794 V C 0.046 176.122 176.094 -0.031 0.000 1.045 794 V CA -0.212 62.056 62.300 -0.054 0.000 0.976 794 V CB 0.934 32.689 31.823 -0.114 0.000 0.993 794 V HN 0.346 nan 8.190 nan 0.000 0.475 795 Q N 3.025 122.828 119.800 0.005 0.000 2.293 795 Q HA 0.574 4.914 4.340 -0.000 0.000 0.261 795 Q C -0.997 174.990 176.000 -0.021 0.000 0.960 795 Q CA -0.584 55.210 55.803 -0.016 0.000 0.882 795 Q CB 2.371 31.101 28.738 -0.014 0.000 1.275 795 Q HN 0.668 nan 8.270 nan 0.000 0.445 796 V N 3.688 123.508 119.914 -0.158 0.000 2.407 796 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 796 V C -2.059 173.873 176.094 -0.270 0.000 1.037 796 V CA -1.871 60.229 62.300 -0.333 0.000 0.900 796 V CB 0.666 32.137 31.823 -0.588 0.000 0.983 796 V HN 0.721 nan 8.190 nan 0.000 0.459 797 P HA 0.177 nan 4.420 nan 0.000 0.265 797 P C 0.009 177.246 177.300 -0.105 0.000 1.193 797 P CA -0.110 62.882 63.100 -0.180 0.000 0.765 797 P CB 0.453 32.036 31.700 -0.195 0.000 0.823 798 E N 1.222 121.388 120.200 -0.056 0.000 2.422 798 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 798 E C -0.643 175.989 176.600 0.054 0.000 1.108 798 E CA 0.249 56.644 56.400 -0.008 0.000 0.943 798 E CB 0.266 29.951 29.700 -0.026 0.000 0.961 798 E HN 0.358 nan 8.360 nan 0.000 0.443 799 F N 0.213 120.118 119.950 -0.075 0.000 2.588 799 F HA 0.453 4.980 4.527 -0.000 0.000 0.310 799 F C -1.063 174.697 175.800 -0.067 0.000 1.082 799 F CA -0.276 57.679 58.000 -0.075 0.000 0.929 799 F CB 2.263 41.220 39.000 -0.072 0.000 1.254 799 F HN 0.218 nan 8.300 nan 0.000 0.455 800 T N 5.296 119.136 114.554 -1.190 0.000 3.071 800 T HA 0.365 4.715 4.350 -0.000 0.000 0.311 800 T C -2.899 171.136 174.700 -1.109 0.000 1.042 800 T CA -1.106 60.515 62.100 -0.798 0.000 1.028 800 T CB 2.081 70.696 68.868 -0.422 0.000 1.068 800 T HN 0.265 nan 8.240 nan 0.000 0.451 801 P HA 0.172 nan 4.420 nan 0.000 0.265 801 P C -0.211 176.718 177.300 -0.618 0.000 1.193 801 P CA -0.291 62.482 63.100 -0.545 0.000 0.765 801 P CB 0.544 31.949 31.700 -0.491 0.000 0.823 802 K N 1.247 121.395 120.400 -0.420 0.000 2.177 802 K HA 0.407 4.727 4.320 -0.000 0.000 0.238 802 K C 0.828 177.301 176.600 -0.212 0.000 1.015 802 K CA -0.602 55.514 56.287 -0.285 0.000 0.922 802 K CB 0.554 32.955 32.500 -0.165 0.000 1.127 802 K HN 0.231 nan 8.250 nan 0.000 0.469 803 S N 0.343 115.987 115.700 -0.093 0.000 2.327 803 S HA -0.024 4.446 4.470 -0.000 0.000 0.213 803 S C 1.516 176.110 174.600 -0.010 0.000 1.032 803 S CA 0.711 58.909 58.200 -0.003 0.000 0.960 803 S CB -0.407 62.791 63.200 -0.003 0.000 0.900 803 S HN 0.835 nan 8.310 nan 0.000 0.469 804 G N 2.547 111.332 108.800 -0.026 0.000 3.353 804 G HA2 0.401 4.361 3.960 -0.000 0.000 0.247 804 G HA3 0.401 4.361 3.960 -0.000 0.000 0.247 804 G C -0.340 174.545 174.900 -0.025 0.000 1.025 804 G CA -0.218 44.866 45.100 -0.027 0.000 1.863 804 G HN 0.261 nan 8.290 nan 0.000 0.635 805 V N 0.900 120.798 119.914 -0.025 0.000 2.350 805 V HA 0.224 4.344 4.120 -0.000 0.000 0.276 805 V C 0.282 176.351 176.094 -0.042 0.000 1.028 805 V CA -0.901 61.389 62.300 -0.017 0.000 0.860 805 V CB 1.294 33.120 31.823 0.005 0.000 0.990 805 V HN 0.342 nan 8.190 nan 0.000 0.453 806 K N 5.867 126.237 120.400 -0.050 0.000 2.312 806 K HA 0.540 4.860 4.320 -0.000 0.000 0.287 806 K C -0.725 175.801 176.600 -0.125 0.000 1.062 806 K CA 0.006 56.212 56.287 -0.134 0.000 0.934 806 K CB 0.840 33.244 32.500 -0.161 0.000 1.027 806 K HN 0.567 nan 8.250 nan 0.000 0.478 807 I N 4.537 125.043 120.570 -0.106 0.000 2.466 807 I HA 0.126 4.296 4.170 -0.000 0.000 0.279 807 I C 0.051 176.238 176.117 0.115 0.000 1.033 807 I CA -0.758 60.584 61.300 0.071 0.000 1.123 807 I CB 0.746 38.897 38.000 0.252 0.000 1.237 807 I HN 0.522 nan 8.210 nan 0.000 0.460 808 H N 4.671 123.869 119.070 0.213 0.000 2.790 808 H HA 0.117 4.673 4.556 -0.000 0.000 0.358 808 H C 0.713 176.218 175.328 0.295 0.000 1.103 808 H CA 0.095 56.270 56.048 0.211 0.000 1.426 808 H CB 2.299 32.142 29.762 0.136 0.000 1.424 808 H HN 0.334 nan 8.280 nan 0.000 0.599 809 V N 1.501 121.628 119.914 0.354 0.000 3.523 809 V HA -0.023 4.096 4.120 -0.000 0.000 0.255 809 V C 0.790 176.974 176.094 0.150 0.000 1.226 809 V CA 0.701 63.158 62.300 0.262 0.000 1.092 809 V CB 0.509 32.401 31.823 0.116 0.000 0.817 809 V HN 0.772 nan 8.190 nan 0.000 0.458 810 S N -1.310 114.483 115.700 0.156 0.000 2.599 810 S HA 0.463 4.933 4.470 -0.000 0.000 0.287 810 S C -0.958 173.692 174.600 0.084 0.000 1.105 810 S CA -0.654 57.598 58.200 0.087 0.000 0.899 810 S CB 1.983 65.217 63.200 0.057 0.000 1.100 810 S HN 0.094 nan 8.310 nan 0.000 0.482 811 D N 2.277 122.700 120.400 0.039 0.000 2.662 811 D HA 0.198 4.838 4.640 -0.000 0.000 0.228 811 D C -0.414 175.876 176.300 -0.017 0.000 1.093 811 D CA 0.479 54.481 54.000 0.003 0.000 1.075 811 D CB -0.218 40.583 40.800 0.001 0.000 1.122 811 D HN 0.316 nan 8.370 nan 0.000 0.475 812 Q N 1.422 121.208 119.800 -0.025 0.000 2.771 812 Q HA 0.158 4.497 4.340 -0.000 0.000 0.247 812 Q C -0.371 175.571 176.000 -0.097 0.000 0.986 812 Q CA -0.347 55.445 55.803 -0.018 0.000 0.713 812 Q CB 1.056 29.821 28.738 0.046 0.000 1.241 812 Q HN 0.448 nan 8.270 nan 0.000 0.488 813 E N 0.324 120.424 120.200 -0.166 0.000 2.216 813 E HA 0.724 5.074 4.350 -0.000 0.000 0.279 813 E C 0.298 176.859 176.600 -0.066 0.000 0.997 813 E CA -0.548 55.703 56.400 -0.249 0.000 0.817 813 E CB 1.269 30.819 29.700 -0.250 0.000 1.096 813 E HN 0.275 nan 8.360 nan 0.000 0.393 822 D N 0.774 121.178 120.400 0.006 0.000 2.369 822 D HA 0.082 4.722 4.640 -0.000 0.000 0.231 822 D C 1.025 177.328 176.300 0.005 0.000 0.967 822 D CA 1.311 55.315 54.000 0.007 0.000 0.905 822 D CB 0.441 41.245 40.800 0.007 0.000 1.044 822 D HN 0.436 nan 8.370 nan 0.000 0.487 823 D N -0.654 119.749 120.400 0.004 0.000 2.469 823 D HA 0.034 4.673 4.640 -0.000 0.000 0.213 823 D C 1.559 177.862 176.300 0.005 0.000 1.135 823 D CA 0.244 54.247 54.000 0.004 0.000 0.834 823 D CB 0.808 41.610 40.800 0.003 0.000 1.009 823 D HN 0.102 nan 8.370 nan 0.000 0.507 824 S N 0.197 115.900 115.700 0.005 0.000 2.502 824 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 824 S C 1.972 176.576 174.600 0.006 0.000 1.061 824 S CA 0.034 58.237 58.200 0.005 0.000 0.935 824 S CB 0.496 63.699 63.200 0.004 0.000 0.809 824 S HN -0.073 nan 8.310 nan 0.000 0.510 825 R N 1.340 121.844 120.500 0.006 0.000 2.092 825 R HA 0.203 4.542 4.340 -0.000 0.000 0.231 825 R C 2.096 178.400 176.300 0.008 0.000 1.119 825 R CA 1.327 57.431 56.100 0.007 0.000 0.970 825 R CB -1.314 28.990 30.300 0.007 0.000 0.864 825 R HN 0.468 nan 8.270 nan 0.000 0.440 826 L N 0.777 122.004 121.223 0.007 0.000 2.027 826 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 826 L C 1.843 178.720 176.870 0.011 0.000 1.074 826 L CA 1.920 56.765 54.840 0.008 0.000 0.745 826 L CB -0.413 41.649 42.059 0.005 0.000 0.898 826 L HN 0.284 nan 8.230 nan 0.000 0.433 827 E N -0.693 119.513 120.200 0.010 0.000 2.110 827 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 827 E C 2.055 178.663 176.600 0.014 0.000 0.988 827 E CA 1.318 57.726 56.400 0.013 0.000 0.804 827 E CB -0.063 29.644 29.700 0.010 0.000 0.745 827 E HN 0.568 nan 8.360 nan 0.000 0.458 828 E N 0.592 120.798 120.200 0.011 0.000 2.070 828 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 828 E C 2.160 178.768 176.600 0.013 0.000 1.004 828 E CA 1.042 57.448 56.400 0.011 0.000 0.805 828 E CB -0.087 29.617 29.700 0.008 0.000 0.744 828 E HN 0.239 nan 8.360 nan 0.000 0.451 829 L N 0.773 122.004 121.223 0.012 0.000 2.012 829 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 829 L C 2.397 179.281 176.870 0.023 0.000 1.073 829 L CA 1.370 56.217 54.840 0.011 0.000 0.748 829 L CB -0.543 41.520 42.059 0.007 0.000 0.891 829 L HN 0.071 nan 8.230 nan 0.000 0.431 830 K N 0.085 120.504 120.400 0.033 0.000 2.218 830 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 830 K C 1.927 178.557 176.600 0.051 0.000 1.046 830 K CA 1.494 57.812 56.287 0.051 0.000 0.933 830 K CB -0.189 32.337 32.500 0.044 0.000 0.728 830 K HN 0.359 nan 8.250 nan 0.000 0.454 831 A N 0.087 122.928 122.820 0.035 0.000 2.220 831 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 831 A C 1.863 179.464 177.584 0.028 0.000 1.176 831 A CA 0.554 52.609 52.037 0.031 0.000 0.834 831 A CB 0.094 19.107 19.000 0.022 0.000 0.868 831 A HN 0.120 nan 8.150 nan 0.000 0.488 832 T N 0.288 114.856 114.554 0.023 0.000 2.866 832 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 832 T C 0.730 175.438 174.700 0.014 0.000 1.033 832 T CA 0.068 62.177 62.100 0.014 0.000 1.145 832 T CB -0.401 68.469 68.868 0.005 0.000 0.866 832 T HN 0.280 nan 8.240 nan 0.000 0.434 833 L N 3.541 124.772 121.223 0.014 0.000 2.737 833 L HA 0.042 4.382 4.340 -0.000 0.000 0.275 833 L C -2.122 174.796 176.870 0.079 0.000 1.179 833 L CA -1.097 53.745 54.840 0.004 0.000 0.970 833 L CB -0.556 41.496 42.059 -0.012 0.000 1.268 833 L HN 0.098 nan 8.230 nan 0.000 0.485 834 P HA -0.066 nan 4.420 nan 0.000 0.267 834 P C -0.235 177.155 177.300 0.149 0.000 1.195 834 P CA 0.107 63.248 63.100 0.067 0.000 0.773 834 P CB 0.555 32.263 31.700 0.014 0.000 0.837 835 S N 2.731 118.485 115.700 0.089 0.000 2.523 835 S HA 0.209 4.679 4.470 -0.000 0.000 0.275 835 S C -1.398 173.224 174.600 0.038 0.000 1.281 835 S CA -1.529 56.711 58.200 0.066 0.000 1.050 835 S CB -0.062 63.156 63.200 0.029 0.000 0.937 835 S HN 0.244 nan 8.310 nan 0.000 0.492 836 P HA -0.193 nan 4.420 nan 0.000 0.220 836 P C 0.661 177.955 177.300 -0.011 0.000 1.155 836 P CA 1.458 64.530 63.100 -0.047 0.000 0.880 836 P CB 0.019 31.619 31.700 -0.167 0.000 0.790 837 D N -1.000 119.390 120.400 -0.016 0.000 2.310 837 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 837 D C 1.555 177.859 176.300 0.007 0.000 0.965 837 D CA 0.759 54.756 54.000 -0.004 0.000 0.879 837 D CB -0.387 40.408 40.800 -0.009 0.000 0.921 837 D HN 0.330 nan 8.370 nan 0.000 0.510 838 K N 0.469 120.875 120.400 0.009 0.000 2.444 838 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 838 K C 0.210 176.812 176.600 0.004 0.000 1.024 838 K CA 0.029 56.321 56.287 0.008 0.000 1.077 838 K CB 0.216 32.721 32.500 0.007 0.000 0.833 838 K HN 0.087 nan 8.250 nan 0.000 0.517 839 L N 2.251 123.483 121.223 0.015 0.000 2.502 839 L HA 0.348 4.688 4.340 -0.000 0.000 0.249 839 L C -2.498 174.426 176.870 0.089 0.000 1.446 839 L CA -1.936 52.919 54.840 0.027 0.000 0.887 839 L CB 1.305 43.346 42.059 -0.030 0.000 1.126 839 L HN -0.112 nan 8.230 nan 0.000 0.509 840 P HA 0.024 nan 4.420 nan 0.000 0.262 840 P C 1.088 178.452 177.300 0.106 0.000 1.182 840 P CA 0.555 63.698 63.100 0.071 0.000 0.761 840 P CB 0.713 32.444 31.700 0.051 0.000 0.795 841 G N 2.573 111.419 108.800 0.077 0.000 2.402 841 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.300 841 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.300 841 G C -0.046 174.908 174.900 0.090 0.000 0.987 841 G CA -0.155 44.982 45.100 0.062 0.000 0.881 841 G HN 0.513 nan 8.290 nan 0.000 0.512 842 F N 1.000 120.952 119.950 0.003 0.000 2.394 842 F HA 0.652 5.179 4.527 -0.000 0.000 0.340 842 F C 0.523 176.306 175.800 -0.027 0.000 1.105 842 F CA -0.395 57.614 58.000 0.016 0.000 1.124 842 F CB 0.924 39.943 39.000 0.032 0.000 1.145 842 F HN 0.397 nan 8.300 nan 0.000 0.505 843 K N 5.336 125.276 120.400 -0.768 0.000 2.579 843 K HA 0.588 4.908 4.320 -0.000 0.000 0.284 843 K C -1.902 174.231 176.600 -0.777 0.000 0.990 843 K CA -1.053 54.883 56.287 -0.585 0.000 0.880 843 K CB 2.021 34.251 32.500 -0.450 0.000 1.488 843 K HN 0.682 nan 8.250 nan 0.000 0.425 844 M N 1.112 120.321 119.600 -0.651 0.000 2.662 844 M HA 0.409 4.888 4.480 -0.000 0.000 0.310 844 M C -1.500 174.399 176.300 -0.669 0.000 1.204 844 M CA -0.967 53.991 55.300 -0.571 0.000 0.891 844 M CB 1.947 34.266 32.600 -0.469 0.000 1.732 844 M HN 0.573 nan 8.290 nan 0.000 0.467 845 Y N 0.614 120.745 120.300 -0.282 0.000 2.842 845 Y HA 0.402 4.951 4.550 -0.000 0.000 0.334 845 Y C -2.294 173.519 175.900 -0.144 0.000 1.019 845 Y CA -2.665 55.327 58.100 -0.179 0.000 1.258 845 Y CB -0.361 38.008 38.460 -0.152 0.000 1.106 845 Y HN 0.313 nan 8.280 nan 0.000 0.545 846 P HA 0.033 nan 4.420 nan 0.000 0.266 846 P C -0.336 177.006 177.300 0.070 0.000 1.193 846 P CA 0.485 63.581 63.100 -0.007 0.000 0.770 846 P CB 0.854 32.544 31.700 -0.016 0.000 0.836 847 I N 2.670 123.311 120.570 0.118 0.000 2.389 847 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 847 I C -0.097 176.227 176.117 0.345 0.000 0.999 847 I CA -0.717 60.712 61.300 0.216 0.000 1.129 847 I CB 1.460 39.574 38.000 0.189 0.000 1.288 847 I HN 0.115 nan 8.210 nan 0.000 0.444 848 D N 6.055 126.634 120.400 0.298 0.000 2.277 848 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 848 D C -0.305 176.209 176.300 0.357 0.000 1.134 848 D CA -0.179 53.994 54.000 0.289 0.000 0.863 848 D CB 1.290 42.191 40.800 0.169 0.000 1.143 848 D HN 0.203 nan 8.370 nan 0.000 0.458 849 F N 2.007 122.040 119.950 0.137 0.000 2.578 849 F HA 0.010 4.537 4.527 -0.000 0.000 0.381 849 F C 0.407 176.225 175.800 0.031 0.000 1.069 849 F CA 0.268 58.230 58.000 -0.064 0.000 1.231 849 F CB 0.398 39.178 39.000 -0.366 0.000 1.086 849 F HN 0.208 nan 8.300 nan 0.000 0.564 850 E N 5.908 125.730 120.200 -0.630 0.000 2.402 850 E HA 0.100 4.450 4.350 -0.000 0.000 0.244 850 E C 0.334 176.463 176.600 -0.786 0.000 0.945 850 E CA -0.414 55.632 56.400 -0.589 0.000 0.774 850 E CB 0.962 30.408 29.700 -0.423 0.000 1.296 850 E HN 0.678 nan 8.360 nan 0.000 0.414 851 K N 1.332 121.289 120.400 -0.739 0.000 2.360 851 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 851 K C 0.508 176.975 176.600 -0.222 0.000 1.046 851 K CA 1.027 57.052 56.287 -0.436 0.000 0.945 851 K CB 0.313 32.752 32.500 -0.101 0.000 0.750 851 K HN 0.250 nan 8.250 nan 0.000 0.464 852 D N 1.488 121.763 120.400 -0.209 0.000 2.183 852 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 852 D C 0.186 176.399 176.300 -0.146 0.000 0.962 852 D CA 0.764 54.684 54.000 -0.134 0.000 0.849 852 D CB -0.202 40.537 40.800 -0.102 0.000 0.978 852 D HN 0.201 nan 8.370 nan 0.000 0.488 853 D N 2.153 122.426 120.400 -0.211 0.000 2.398 853 D HA -0.050 4.589 4.640 -0.000 0.000 0.250 853 D C 0.610 176.790 176.300 -0.200 0.000 1.287 853 D CA 0.026 53.903 54.000 -0.206 0.000 0.992 853 D CB 0.241 40.884 40.800 -0.261 0.000 1.071 853 D HN -0.065 nan 8.370 nan 0.000 0.514 854 D N 1.275 121.595 120.400 -0.134 0.000 2.354 854 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 854 D C 1.589 177.799 176.300 -0.149 0.000 0.970 854 D CA 0.690 54.625 54.000 -0.108 0.000 0.905 854 D CB 0.247 41.013 40.800 -0.057 0.000 0.903 854 D HN 0.457 nan 8.370 nan 0.000 0.508 855 S N -0.301 115.284 115.700 -0.191 0.000 2.603 855 S HA -0.012 4.457 4.470 -0.000 0.000 0.220 855 S C 0.955 175.306 174.600 -0.415 0.000 0.967 855 S CA -0.394 57.657 58.200 -0.248 0.000 0.920 855 S CB 0.283 63.366 63.200 -0.196 0.000 0.773 855 S HN -0.000 nan 8.310 nan 0.000 0.529 856 N N 1.084 119.556 118.700 -0.379 0.000 2.322 856 N HA 0.391 5.131 4.740 -0.000 0.000 0.270 856 N C -0.072 175.187 175.510 -0.419 0.000 1.286 856 N CA -0.311 52.499 53.050 -0.400 0.000 0.948 856 N CB 0.001 38.261 38.487 -0.379 0.000 1.164 856 N HN 0.246 nan 8.380 nan 0.000 0.551 857 F N -1.038 119.084 119.950 0.286 0.000 2.682 857 F HA 0.249 4.776 4.527 0.000 0.000 0.308 857 F C 1.566 177.614 175.800 0.414 0.000 1.093 857 F CA -0.203 57.962 58.000 0.275 0.000 1.244 857 F CB -0.220 38.893 39.000 0.189 0.000 1.052 857 F HN 0.383 nan 8.300 nan 0.000 0.573 858 H N -0.105 119.177 119.070 0.354 0.000 2.265 858 H HA -0.203 4.352 4.556 -0.000 0.000 0.293 858 H C 2.270 177.874 175.328 0.459 0.000 1.089 858 H CA 1.986 58.285 56.048 0.419 0.000 1.244 858 H CB -0.277 29.429 29.762 -0.094 0.000 1.355 858 H HN 0.023 nan 8.280 nan 0.000 0.485 859 M N 0.298 120.125 119.600 0.378 0.000 2.319 859 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 859 M C 1.240 177.736 176.300 0.326 0.000 1.068 859 M CA 0.906 56.398 55.300 0.321 0.000 1.118 859 M CB -0.383 32.311 32.600 0.158 0.000 1.395 859 M HN 0.234 nan 8.290 nan 0.000 0.435 860 D N -0.223 120.381 120.400 0.340 0.000 2.123 860 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 860 D C 1.769 178.294 176.300 0.376 0.000 0.992 860 D CA 1.130 55.325 54.000 0.324 0.000 0.833 860 D CB -0.355 40.675 40.800 0.383 0.000 0.954 860 D HN 0.293 nan 8.370 nan 0.000 0.455 861 F N 1.551 121.711 119.950 0.351 0.000 2.051 861 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 861 F C 2.203 178.249 175.800 0.410 0.000 1.122 861 F CA 1.023 59.243 58.000 0.367 0.000 1.201 861 F CB -0.227 39.040 39.000 0.446 0.000 0.978 861 F HN -0.177 nan 8.300 nan 0.000 0.472 862 I N 0.275 121.156 120.570 0.518 0.000 2.113 862 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 862 I C 2.507 178.745 176.117 0.202 0.000 1.064 862 I CA 1.494 63.004 61.300 0.350 0.000 1.320 862 I CB -1.717 36.523 38.000 0.399 0.000 1.028 862 I HN 0.075 nan 8.210 nan 0.000 0.406 863 V N 1.179 121.213 119.914 0.201 0.000 2.343 863 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 863 V C 2.786 178.953 176.094 0.122 0.000 1.051 863 V CA 1.853 64.238 62.300 0.142 0.000 1.036 863 V CB -1.135 30.758 31.823 0.118 0.000 0.654 863 V HN 0.486 nan 8.190 nan 0.000 0.451 864 A N -0.037 122.867 122.820 0.139 0.000 1.855 864 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 864 A C 2.454 180.124 177.584 0.144 0.000 1.191 864 A CA 1.907 54.043 52.037 0.165 0.000 0.613 864 A CB -0.901 18.258 19.000 0.265 0.000 0.829 864 A HN 0.544 nan 8.150 nan 0.000 0.442 865 A N -0.259 122.630 122.820 0.114 0.000 1.883 865 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 865 A C 2.555 180.304 177.584 0.275 0.000 1.186 865 A CA 2.615 54.781 52.037 0.215 0.000 0.624 865 A CB -1.114 17.839 19.000 -0.078 0.000 0.822 865 A HN 0.777 nan 8.150 nan 0.000 0.444 866 S N 0.194 116.023 115.700 0.216 0.000 2.348 866 S HA -0.205 4.265 4.470 -0.000 0.000 0.221 866 S C 1.857 176.500 174.600 0.072 0.000 1.033 866 S CA 1.687 60.002 58.200 0.191 0.000 1.010 866 S CB -0.639 62.664 63.200 0.172 0.000 0.891 866 S HN 0.594 nan 8.310 nan 0.000 0.442 867 N N 1.392 120.117 118.700 0.042 0.000 2.309 867 N HA 0.065 4.805 4.740 -0.000 0.000 0.182 867 N C 1.704 177.171 175.510 -0.071 0.000 1.018 867 N CA 0.893 53.944 53.050 0.002 0.000 0.876 867 N CB -0.558 37.942 38.487 0.021 0.000 0.972 867 N HN 0.442 nan 8.380 nan 0.000 0.434 868 L N 0.405 121.518 121.223 -0.182 0.000 2.044 868 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 868 L C 2.570 179.233 176.870 -0.346 0.000 1.075 868 L CA 0.860 55.431 54.840 -0.448 0.000 0.747 868 L CB -0.246 41.123 42.059 -1.150 0.000 0.903 868 L HN 0.092 nan 8.230 nan 0.000 0.435 869 R N 0.480 120.882 120.500 -0.163 0.000 2.096 869 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 869 R C 2.270 178.550 176.300 -0.033 0.000 1.127 869 R CA 1.462 57.499 56.100 -0.104 0.000 0.968 869 R CB -0.277 29.798 30.300 -0.376 0.000 0.861 869 R HN 0.313 nan 8.270 nan 0.000 0.440 870 A N 0.838 123.638 122.820 -0.034 0.000 1.902 870 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 870 A C 2.053 179.653 177.584 0.026 0.000 1.181 870 A CA 1.700 53.746 52.037 0.016 0.000 0.623 870 A CB -0.631 18.374 19.000 0.009 0.000 0.818 870 A HN 0.631 nan 8.150 nan 0.000 0.443 871 E N -0.234 119.946 120.200 -0.033 0.000 2.204 871 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 871 E C 1.627 178.157 176.600 -0.116 0.000 0.989 871 E CA 0.943 57.323 56.400 -0.033 0.000 0.824 871 E CB -0.099 29.570 29.700 -0.051 0.000 0.756 871 E HN 0.568 nan 8.360 nan 0.000 0.477 872 N N -0.039 118.533 118.700 -0.214 0.000 2.080 872 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 872 N C 0.763 176.032 175.510 -0.402 0.000 1.036 872 N CA 1.131 53.897 53.050 -0.473 0.000 0.846 872 N CB -0.291 37.928 38.487 -0.446 0.000 1.015 872 N HN 0.282 nan 8.380 nan 0.000 0.423 873 Y N 1.529 121.750 120.300 -0.131 0.000 2.496 873 Y HA 0.108 4.658 4.550 0.000 0.000 0.313 873 Y C -0.065 175.831 175.900 -0.006 0.000 1.184 873 Y CA -0.404 57.658 58.100 -0.063 0.000 1.275 873 Y CB -0.443 37.978 38.460 -0.065 0.000 1.103 873 Y HN -0.034 nan 8.280 nan 0.000 0.513 874 D N 1.054 121.525 120.400 0.119 0.000 2.697 874 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 874 D C -0.363 175.984 176.300 0.079 0.000 1.167 874 D CA 0.834 54.889 54.000 0.092 0.000 0.656 874 D CB -0.956 39.876 40.800 0.053 0.000 1.025 874 D HN 0.387 nan 8.370 nan 0.000 0.419 875 I N 0.489 121.107 120.570 0.079 0.000 2.441 875 I HA 0.086 4.256 4.170 -0.000 0.000 0.295 875 I C 0.774 176.911 176.117 0.034 0.000 0.994 875 I CA -0.661 60.672 61.300 0.055 0.000 1.144 875 I CB 1.754 39.785 38.000 0.052 0.000 1.314 875 I HN -0.201 nan 8.210 nan 0.000 0.445 876 S N 7.085 122.800 115.700 0.024 0.000 2.525 876 S HA 0.139 4.609 4.470 -0.000 0.000 0.285 876 S C -2.160 172.450 174.600 0.018 0.000 1.283 876 S CA -0.785 57.427 58.200 0.019 0.000 1.072 876 S CB -0.022 63.187 63.200 0.015 0.000 0.867 876 S HN 0.366 nan 8.310 nan 0.000 0.492 877 P HA 0.374 nan 4.420 nan 0.000 0.272 877 P C -1.207 176.109 177.300 0.026 0.000 1.230 877 P CA -0.432 62.681 63.100 0.022 0.000 0.788 877 P CB 0.483 32.196 31.700 0.021 0.000 0.949 878 A N 1.235 124.074 122.820 0.032 0.000 2.356 878 A HA 0.475 4.795 4.320 -0.000 0.000 0.310 878 A C -0.201 177.407 177.584 0.040 0.000 1.075 878 A CA -0.610 51.450 52.037 0.038 0.000 0.746 878 A CB 0.619 19.644 19.000 0.041 0.000 1.221 878 A HN 0.630 nan 8.150 nan 0.000 0.443 879 D N 1.812 122.237 120.400 0.041 0.000 2.371 879 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 879 D C 1.052 177.348 176.300 -0.006 0.000 1.218 879 D CA -0.442 53.572 54.000 0.023 0.000 0.945 879 D CB 0.612 41.437 40.800 0.041 0.000 1.137 879 D HN 0.624 nan 8.370 nan 0.000 0.464 880 R N -0.274 120.171 120.500 -0.091 0.000 2.140 880 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 880 R C 2.158 178.380 176.300 -0.129 0.000 1.150 880 R CA 1.755 57.767 56.100 -0.146 0.000 0.966 880 R CB -0.257 29.872 30.300 -0.287 0.000 0.869 880 R HN 0.547 nan 8.270 nan 0.000 0.445 881 H N 0.144 119.246 119.070 0.053 0.000 2.326 881 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 881 H C 1.989 177.342 175.328 0.043 0.000 1.081 881 H CA 1.500 57.573 56.048 0.043 0.000 1.334 881 H CB -0.128 29.654 29.762 0.032 0.000 1.385 881 H HN 0.281 nan 8.280 nan 0.000 0.504 882 K N 0.634 121.126 120.400 0.153 0.000 2.097 882 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 882 K C 2.432 179.081 176.600 0.081 0.000 1.050 882 K CA 1.082 57.428 56.287 0.099 0.000 0.938 882 K CB 0.037 32.582 32.500 0.075 0.000 0.718 882 K HN 0.052 nan 8.250 nan 0.000 0.442 883 S N 1.494 117.240 115.700 0.076 0.000 2.356 883 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 883 S C 1.938 176.595 174.600 0.095 0.000 1.032 883 S CA 1.335 59.584 58.200 0.080 0.000 1.005 883 S CB -0.117 63.132 63.200 0.082 0.000 0.867 883 S HN 0.313 nan 8.310 nan 0.000 0.449 884 K N 0.901 121.360 120.400 0.099 0.000 2.211 884 K HA 0.035 4.354 4.320 -0.000 0.000 0.203 884 K C 1.868 178.524 176.600 0.094 0.000 1.050 884 K CA 0.730 57.082 56.287 0.107 0.000 0.945 884 K CB -0.151 32.411 32.500 0.103 0.000 0.732 884 K HN 0.298 nan 8.250 nan 0.000 0.451 885 L N 0.445 121.722 121.223 0.089 0.000 2.072 885 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 885 L C 2.074 178.980 176.870 0.061 0.000 1.079 885 L CA 0.894 55.778 54.840 0.072 0.000 0.752 885 L CB -0.206 41.895 42.059 0.069 0.000 0.906 885 L HN 0.133 nan 8.230 nan 0.000 0.436 886 I N 0.083 120.689 120.570 0.060 0.000 3.428 886 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 886 I C 1.676 177.827 176.117 0.057 0.000 1.287 886 I CA 0.108 61.437 61.300 0.048 0.000 1.396 886 I CB -0.198 37.825 38.000 0.038 0.000 1.062 886 I HN 0.101 nan 8.210 nan 0.000 0.471 887 A N 1.045 123.910 122.820 0.075 0.000 2.648 887 A HA 0.372 4.692 4.320 -0.000 0.000 0.269 887 A C 1.861 179.495 177.584 0.084 0.000 1.392 887 A CA 0.255 52.346 52.037 0.089 0.000 1.019 887 A CB -1.108 17.965 19.000 0.121 0.000 1.009 887 A HN 0.415 nan 8.150 nan 0.000 0.565 888 G N -0.686 108.153 108.800 0.065 0.000 2.679 888 G HA2 0.287 4.247 3.960 -0.000 0.000 0.212 888 G HA3 0.287 4.247 3.960 -0.000 0.000 0.212 888 G C 0.863 175.799 174.900 0.059 0.000 1.137 888 G CA 0.987 46.123 45.100 0.059 0.000 0.787 888 G HN 0.864 nan 8.290 nan 0.000 0.534 889 K N 0.000 120.437 120.400 0.062 0.000 2.780 889 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 889 K CA 0.000 56.322 56.287 0.058 0.000 0.838 889 K CB 0.000 32.534 32.500 0.057 0.000 1.064 889 K HN 0.000 nan 8.250 nan 0.000 0.543