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 1ktl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLKYFHT SVSRPGRGEP RFISVGYVDD TQFVRFDNDA ASPRMVPRAP DATA SEQUENCE WMEQEGSEYW DRETRSARDT AQIFRVNLRT LRGYYNQSEA GSHTLQWMHG DATA SEQUENCE cELGPDGRFL RGYEQFAYDG KDYLTLNEDL RSWTAVDTAA QISEQKSNDA DATA SEQUENCE SEAEHQRAYL EDTcVEWLHK YLEKGKETLL HLEPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQQD GEGHTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQAYTcH VQHEGLPEPV TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.766 174.900 -0.224 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 S N -0.815 114.550 115.700 -0.558 0.000 2.674 2 S HA 0.504 4.974 4.470 0.000 0.000 0.321 2 S C -1.759 172.376 174.600 -0.776 0.000 0.934 2 S CA -0.578 57.369 58.200 -0.422 0.000 0.827 2 S CB 0.080 63.147 63.200 -0.221 0.000 1.041 2 S HN 0.949 nan 8.310 nan 0.000 0.470 3 H N 1.412 120.482 119.070 0.000 0.000 2.946 3 H HA 0.790 5.346 4.556 0.000 0.000 0.365 3 H C -0.509 174.839 175.328 0.035 0.000 1.197 3 H CA -0.519 55.539 56.048 0.016 0.000 1.131 3 H CB 1.895 31.661 29.762 0.007 0.000 1.849 3 H HN 0.766 nan 8.280 nan 0.000 0.555 4 S N 1.132 116.949 115.700 0.195 0.000 2.548 4 S HA 0.421 4.892 4.470 0.000 0.000 0.276 4 S C -1.386 173.333 174.600 0.198 0.000 1.129 4 S CA -0.883 57.412 58.200 0.159 0.000 0.931 4 S CB 1.936 65.223 63.200 0.146 0.000 1.068 4 S HN 0.367 nan 8.310 nan 0.000 0.480 5 L N 3.535 124.877 121.223 0.197 0.000 2.294 5 L HA 0.698 5.038 4.340 0.000 0.000 0.283 5 L C -0.696 176.323 176.870 0.248 0.000 1.015 5 L CA -0.147 54.852 54.840 0.265 0.000 0.831 5 L CB 0.595 42.875 42.059 0.368 0.000 1.217 5 L HN 0.887 nan 8.230 nan 0.000 0.420 6 K N 3.605 124.133 120.400 0.212 0.000 2.464 6 K HA 0.514 4.834 4.320 0.000 0.000 0.253 6 K C -1.708 174.894 176.600 0.003 0.000 0.933 6 K CA -0.783 55.600 56.287 0.160 0.000 0.801 6 K CB 1.760 34.398 32.500 0.230 0.000 1.271 6 K HN 0.295 nan 8.250 nan 0.000 0.430 7 Y N 0.887 120.988 120.300 -0.333 0.000 2.446 7 Y HA 0.527 5.078 4.550 0.000 0.000 0.338 7 Y C -0.777 174.753 175.900 -0.616 0.000 1.055 7 Y CA -0.990 56.832 58.100 -0.463 0.000 1.101 7 Y CB 1.569 39.531 38.460 -0.830 0.000 1.221 7 Y HN 0.445 nan 8.280 nan 0.000 0.460 8 F N 2.278 121.984 119.950 -0.407 0.000 2.507 8 F HA 0.419 4.946 4.527 0.000 0.000 0.328 8 F C -0.241 175.315 175.800 -0.408 0.000 1.136 8 F CA -1.055 56.779 58.000 -0.277 0.000 0.930 8 F CB 1.070 40.033 39.000 -0.061 0.000 1.166 8 F HN 0.434 nan 8.300 nan 0.000 0.436 9 H N 1.613 120.729 119.070 0.077 0.000 2.524 9 H HA 0.644 5.201 4.556 0.000 0.000 0.353 9 H C -0.757 174.554 175.328 -0.027 0.000 1.136 9 H CA -0.691 55.308 56.048 -0.081 0.000 1.193 9 H CB 2.296 32.047 29.762 -0.019 0.000 1.558 9 H HN 0.417 nan 8.280 nan 0.000 0.515 10 T N 1.382 115.858 114.554 -0.129 0.000 2.916 10 T HA 0.299 4.649 4.350 0.000 0.000 0.298 10 T C -0.330 174.370 174.700 0.001 0.000 1.031 10 T CA -0.624 61.501 62.100 0.042 0.000 0.993 10 T CB 2.138 71.031 68.868 0.041 0.000 1.045 10 T HN 0.440 nan 8.240 nan 0.000 0.454 11 S N 1.569 117.421 115.700 0.253 0.000 2.594 11 S HA 0.717 5.187 4.470 0.000 0.000 0.296 11 S C -1.018 173.730 174.600 0.246 0.000 1.124 11 S CA -0.522 57.880 58.200 0.338 0.000 1.011 11 S CB 0.962 64.540 63.200 0.632 0.000 1.016 11 S HN 0.501 nan 8.310 nan 0.000 0.485 12 V N 4.282 124.309 119.914 0.188 0.000 2.483 12 V HA 0.475 4.595 4.120 0.000 0.000 0.297 12 V C 0.155 176.323 176.094 0.124 0.000 1.027 12 V CA -0.854 61.523 62.300 0.128 0.000 0.855 12 V CB 1.819 33.689 31.823 0.077 0.000 0.995 12 V HN 0.959 nan 8.190 nan 0.000 0.424 13 S N 5.915 121.688 115.700 0.121 0.000 2.549 13 S HA 0.424 4.895 4.470 0.000 0.000 0.279 13 S C -0.016 174.625 174.600 0.069 0.000 1.321 13 S CA -0.486 57.781 58.200 0.112 0.000 1.054 13 S CB 0.394 63.683 63.200 0.148 0.000 0.899 13 S HN 0.700 nan 8.310 nan 0.000 0.497 14 R N 3.741 124.280 120.500 0.066 0.000 2.396 14 R HA 0.280 4.621 4.340 0.000 0.000 0.292 14 R C -2.245 174.078 176.300 0.039 0.000 1.240 14 R CA -1.945 54.181 56.100 0.043 0.000 1.270 14 R CB 0.740 31.066 30.300 0.043 0.000 1.108 14 R HN 0.466 nan 8.270 nan 0.000 0.573 15 P HA -0.308 nan 4.420 nan 0.000 0.208 15 P C 1.489 178.805 177.300 0.027 0.000 0.999 15 P CA 1.976 65.096 63.100 0.034 0.000 0.988 15 P CB 0.114 31.830 31.700 0.026 0.000 0.745 16 G N -0.786 108.026 108.800 0.020 0.000 2.586 16 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 16 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 16 G C 1.304 176.215 174.900 0.018 0.000 1.216 16 G CA 1.644 46.754 45.100 0.016 0.000 0.786 16 G HN 0.564 nan 8.290 nan 0.000 0.583 17 R N 1.180 121.692 120.500 0.020 0.000 4.779 17 R HA 0.537 4.877 4.340 0.000 0.000 0.217 17 R C 1.607 177.923 176.300 0.028 0.000 1.934 17 R CA 1.136 57.249 56.100 0.021 0.000 1.623 17 R CB -1.537 28.776 30.300 0.020 0.000 1.364 17 R HN 1.405 nan 8.270 nan 0.000 0.799 18 G N 0.781 109.597 108.800 0.028 0.000 2.616 18 G HA2 -0.414 3.546 3.960 0.000 0.000 0.361 18 G HA3 -0.414 3.546 3.960 0.000 0.000 0.361 18 G C 0.512 175.438 174.900 0.043 0.000 1.361 18 G CA 0.547 45.667 45.100 0.032 0.000 0.969 18 G HN 1.213 nan 8.290 nan 0.000 0.528 19 E N 2.237 122.463 120.200 0.044 0.000 3.695 19 E HA -0.015 4.335 4.350 0.000 0.000 0.267 19 E C -1.297 175.352 176.600 0.081 0.000 0.810 19 E CA 0.285 56.720 56.400 0.058 0.000 0.975 19 E CB 0.159 29.892 29.700 0.054 0.000 0.880 19 E HN 0.451 nan 8.360 nan 0.000 0.570 20 P HA -0.097 nan 4.420 nan 0.000 0.268 20 P C -0.669 176.733 177.300 0.170 0.000 1.208 20 P CA 0.145 63.325 63.100 0.133 0.000 0.777 20 P CB 0.602 32.398 31.700 0.161 0.000 0.875 21 R N 2.127 122.726 120.500 0.165 0.000 2.389 21 R HA 0.326 4.666 4.340 0.000 0.000 0.295 21 R C -0.981 175.484 176.300 0.275 0.000 1.075 21 R CA -0.248 55.959 56.100 0.178 0.000 1.005 21 R CB -0.128 30.241 30.300 0.115 0.000 0.987 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 F N 6.394 126.431 119.950 0.145 0.000 2.499 22 F HA 0.489 5.016 4.527 0.000 0.000 0.333 22 F C -1.245 174.685 175.800 0.218 0.000 1.138 22 F CA -0.744 57.357 58.000 0.168 0.000 0.945 22 F CB 0.897 39.989 39.000 0.153 0.000 1.181 22 F HN 0.347 nan 8.300 nan 0.000 0.435 23 I N 4.156 124.500 120.570 -0.378 0.000 2.603 23 I HA 0.467 4.638 4.170 0.000 0.000 0.300 23 I C -0.596 175.265 176.117 -0.427 0.000 1.017 23 I CA -0.855 60.318 61.300 -0.212 0.000 1.098 23 I CB 2.183 40.128 38.000 -0.092 0.000 1.279 23 I HN 0.534 nan 8.210 nan 0.000 0.437 24 S N 4.758 120.403 115.700 -0.092 0.000 2.736 24 S HA 0.599 5.070 4.470 0.000 0.000 0.285 24 S C -1.088 173.499 174.600 -0.023 0.000 1.163 24 S CA -0.562 57.605 58.200 -0.056 0.000 1.025 24 S CB 1.195 64.523 63.200 0.213 0.000 1.030 24 S HN 0.417 nan 8.310 nan 0.000 0.486 25 V N 2.476 122.328 119.914 -0.104 0.000 2.540 25 V HA 1.028 5.148 4.120 0.000 0.000 0.302 25 V C 0.368 176.276 176.094 -0.310 0.000 1.035 25 V CA -0.470 61.697 62.300 -0.222 0.000 0.873 25 V CB 1.158 32.835 31.823 -0.243 0.000 0.992 25 V HN 0.853 nan 8.190 nan 0.000 0.428 26 G N 3.039 111.458 108.800 -0.635 0.000 2.441 26 G HA2 0.733 4.693 3.960 0.000 0.000 0.334 26 G HA3 0.733 4.693 3.960 0.000 0.000 0.334 26 G C -1.846 172.632 174.900 -0.703 0.000 1.161 26 G CA -0.756 43.748 45.100 -0.993 0.000 0.935 26 G HN 0.735 nan 8.290 nan 0.000 0.488 27 Y N -0.592 119.634 120.300 -0.123 0.000 2.504 27 Y HA 0.444 4.995 4.550 0.000 0.000 0.344 27 Y C -0.344 175.729 175.900 0.288 0.000 1.023 27 Y CA -0.794 57.452 58.100 0.243 0.000 1.020 27 Y CB 2.849 41.367 38.460 0.097 0.000 1.282 27 Y HN 0.384 nan 8.280 nan 0.000 0.454 28 V N 2.887 123.037 119.914 0.394 0.000 2.384 28 V HA 0.191 4.311 4.120 0.000 0.000 0.287 28 V C -1.188 175.077 176.094 0.285 0.000 1.020 28 V CA -1.334 61.078 62.300 0.188 0.000 0.850 28 V CB 1.011 32.831 31.823 -0.005 0.000 0.987 28 V HN 0.898 nan 8.190 nan 0.000 0.436 29 D N 3.667 124.214 120.400 0.246 0.000 7.011 29 D HA -0.194 4.447 4.640 0.000 0.000 0.125 29 D C 0.450 176.886 176.300 0.227 0.000 1.093 29 D CA 0.908 55.027 54.000 0.197 0.000 0.765 29 D CB -0.383 40.515 40.800 0.163 0.000 1.507 29 D HN 0.722 nan 8.370 nan 0.000 0.865 30 D N -0.581 119.915 120.400 0.161 0.000 2.880 30 D HA -0.175 4.465 4.640 0.000 0.000 0.198 30 D C -0.537 176.053 176.300 0.484 0.000 1.059 30 D CA 1.919 56.047 54.000 0.213 0.000 1.019 30 D CB -1.035 39.837 40.800 0.119 0.000 1.112 30 D HN 0.657 nan 8.370 nan 0.000 0.424 31 T N 0.455 115.341 114.554 0.553 0.000 2.809 31 T HA 0.393 4.743 4.350 0.000 0.000 0.284 31 T C -0.176 174.802 174.700 0.463 0.000 0.992 31 T CA -0.698 61.704 62.100 0.504 0.000 0.957 31 T CB 2.168 71.313 68.868 0.462 0.000 0.942 31 T HN 0.159 nan 8.240 nan 0.000 0.439 32 Q N 2.646 122.538 119.800 0.154 0.000 2.304 32 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 32 Q C -0.294 175.686 176.000 -0.033 0.000 0.965 32 Q CA -0.386 55.196 55.803 -0.369 0.000 0.898 32 Q CB 0.325 28.714 28.738 -0.582 0.000 1.196 32 Q HN 0.796 nan 8.270 nan 0.000 0.402 33 F N 2.495 122.239 119.950 -0.344 0.000 2.831 33 F HA 0.353 4.880 4.527 0.000 0.000 0.334 33 F C -0.569 175.051 175.800 -0.301 0.000 1.071 33 F CA -0.297 57.477 58.000 -0.377 0.000 1.172 33 F CB 0.128 38.823 39.000 -0.509 0.000 1.054 33 F HN 0.260 nan 8.300 nan 0.000 0.572 34 V N -0.129 119.260 119.914 -0.875 0.000 3.202 34 V HA 0.870 4.990 4.120 0.000 0.000 0.306 34 V C -0.886 174.997 176.094 -0.353 0.000 1.283 34 V CA -1.170 60.845 62.300 -0.475 0.000 1.065 34 V CB 1.925 33.436 31.823 -0.519 0.000 1.079 34 V HN 0.621 nan 8.190 nan 0.000 0.448 35 R N 0.930 121.365 120.500 -0.109 0.000 2.687 35 R HA 0.676 5.017 4.340 0.000 0.000 0.265 35 R C -2.694 173.673 176.300 0.113 0.000 1.048 35 R CA -0.576 55.491 56.100 -0.056 0.000 0.884 35 R CB 1.774 32.001 30.300 -0.122 0.000 1.258 35 R HN 1.135 nan 8.270 nan 0.000 0.469 36 F N 2.691 122.652 119.950 0.019 0.000 2.547 36 F HA 0.536 5.064 4.527 0.000 0.000 0.316 36 F C -1.581 174.266 175.800 0.078 0.000 1.121 36 F CA -0.710 57.343 58.000 0.088 0.000 0.911 36 F CB 2.188 41.294 39.000 0.177 0.000 1.179 36 F HN 0.631 nan 8.300 nan 0.000 0.443 37 D N 5.333 125.470 120.400 -0.438 0.000 2.575 37 D HA 0.119 4.759 4.640 0.000 0.000 0.250 37 D C 0.235 176.305 176.300 -0.384 0.000 1.279 37 D CA -0.276 53.603 54.000 -0.200 0.000 0.925 37 D CB 0.928 41.656 40.800 -0.121 0.000 1.261 37 D HN 0.736 nan 8.370 nan 0.000 0.567 38 N N 3.032 121.698 118.700 -0.057 0.000 2.609 38 N HA -0.172 4.569 4.740 0.000 0.000 0.190 38 N C 0.494 175.997 175.510 -0.011 0.000 1.157 38 N CA 0.616 53.670 53.050 0.007 0.000 0.918 38 N CB 0.301 39.027 38.487 0.399 0.000 0.978 38 N HN 0.488 nan 8.380 nan 0.000 0.448 39 D N 0.006 120.390 120.400 -0.027 0.000 2.394 39 D HA 0.109 4.749 4.640 0.000 0.000 0.226 39 D C 0.372 176.639 176.300 -0.055 0.000 0.990 39 D CA 0.027 54.016 54.000 -0.017 0.000 0.902 39 D CB 0.335 41.138 40.800 0.005 0.000 1.038 39 D HN 0.246 nan 8.370 nan 0.000 0.499 40 A N 0.713 123.476 122.820 -0.095 0.000 2.615 40 A HA 0.180 4.500 4.320 0.000 0.000 0.230 40 A C 1.458 178.985 177.584 -0.096 0.000 1.062 40 A CA 0.824 52.797 52.037 -0.106 0.000 0.758 40 A CB 0.171 19.078 19.000 -0.155 0.000 0.995 40 A HN 0.283 nan 8.150 nan 0.000 0.511 41 A N 0.968 123.740 122.820 -0.079 0.000 2.125 41 A HA 0.175 4.495 4.320 0.000 0.000 0.219 41 A C 1.446 178.985 177.584 -0.075 0.000 1.156 41 A CA 1.789 53.787 52.037 -0.065 0.000 0.671 41 A CB -0.246 18.721 19.000 -0.055 0.000 0.794 41 A HN 1.267 nan 8.150 nan 0.000 0.459 42 S N 0.373 116.011 115.700 -0.103 0.000 2.532 42 S HA 0.501 4.971 4.470 0.000 0.000 0.256 42 S C -2.991 171.502 174.600 -0.178 0.000 1.298 42 S CA -1.496 56.639 58.200 -0.109 0.000 1.166 42 S CB 0.621 63.759 63.200 -0.103 0.000 1.022 42 S HN 0.062 nan 8.310 nan 0.000 0.480 43 P HA 0.247 nan 4.420 nan 0.000 0.235 43 P C -0.467 176.678 177.300 -0.257 0.000 1.765 43 P CA 0.132 63.045 63.100 -0.311 0.000 1.034 43 P CB -0.149 31.485 31.700 -0.110 0.000 1.984 44 R N 0.555 120.886 120.500 -0.283 0.000 2.799 44 R HA 0.585 4.925 4.340 0.000 0.000 0.270 44 R C -0.633 175.712 176.300 0.075 0.000 1.010 44 R CA -1.401 54.713 56.100 0.023 0.000 0.916 44 R CB 1.182 31.523 30.300 0.068 0.000 1.228 44 R HN 0.104 nan 8.270 nan 0.000 0.469 45 M N 2.512 122.340 119.600 0.379 0.000 2.184 45 M HA 0.196 4.676 4.480 0.000 0.000 0.351 45 M C -0.784 175.781 176.300 0.441 0.000 1.395 45 M CA -0.277 55.307 55.300 0.473 0.000 1.117 45 M CB 0.819 33.721 32.600 0.504 0.000 1.708 45 M HN 0.446 nan 8.290 nan 0.000 0.468 46 V N 4.528 124.559 119.914 0.194 0.000 2.919 46 V HA 0.915 5.035 4.120 0.000 0.000 0.316 46 V C -2.747 173.239 176.094 -0.180 0.000 1.077 46 V CA -2.031 60.151 62.300 -0.198 0.000 0.977 46 V CB 1.626 33.321 31.823 -0.212 0.000 1.039 46 V HN 0.815 nan 8.190 nan 0.000 0.441 47 P HA 0.515 nan 4.420 nan 0.000 0.284 47 P C -0.549 176.629 177.300 -0.203 0.000 1.253 47 P CA -0.427 62.567 63.100 -0.177 0.000 0.800 47 P CB 1.465 33.012 31.700 -0.256 0.000 0.961 48 R N 0.788 121.176 120.500 -0.187 0.000 2.446 48 R HA 0.391 4.731 4.340 0.000 0.000 0.254 48 R C 0.640 176.827 176.300 -0.188 0.000 0.918 48 R CA -0.067 55.920 56.100 -0.188 0.000 1.069 48 R CB 0.856 31.032 30.300 -0.206 0.000 1.194 48 R HN 0.533 nan 8.270 nan 0.000 0.534 49 A N 1.044 123.695 122.820 -0.282 0.000 2.313 49 A HA 0.601 4.921 4.320 0.000 0.000 0.323 49 A C -2.087 175.301 177.584 -0.326 0.000 1.133 49 A CA -1.285 50.541 52.037 -0.353 0.000 0.847 49 A CB 1.343 19.868 19.000 -0.792 0.000 1.308 49 A HN -0.177 nan 8.150 nan 0.000 0.475 50 P HA 0.021 nan 4.420 nan 0.000 0.232 50 P C 1.229 178.527 177.300 -0.003 0.000 1.170 50 P CA 0.520 63.578 63.100 -0.070 0.000 0.824 50 P CB 0.026 31.739 31.700 0.022 0.000 0.896 51 W N -1.617 119.713 121.300 0.050 0.000 2.468 51 W HA 0.007 4.667 4.660 0.000 0.000 0.262 51 W C 0.779 177.361 176.519 0.104 0.000 1.241 51 W CA 0.533 57.913 57.345 0.059 0.000 1.232 51 W CB -1.493 27.993 29.460 0.043 0.000 1.124 51 W HN -0.072 nan 8.180 nan 0.000 0.597 52 M N 1.271 120.702 119.600 -0.281 0.000 2.447 52 M HA -0.036 4.445 4.480 0.000 0.000 0.264 52 M C 1.638 178.001 176.300 0.105 0.000 1.095 52 M CA 1.013 56.245 55.300 -0.114 0.000 1.125 52 M CB -1.071 31.394 32.600 -0.226 0.000 1.389 52 M HN 0.014 nan 8.290 nan 0.000 0.459 53 E N 1.044 121.255 120.200 0.018 0.000 2.219 53 E HA -0.186 4.164 4.350 0.000 0.000 0.198 53 E C 1.613 178.267 176.600 0.090 0.000 0.998 53 E CA 1.644 58.049 56.400 0.008 0.000 0.818 53 E CB -0.116 29.570 29.700 -0.023 0.000 0.741 53 E HN 0.667 nan 8.360 nan 0.000 0.477 54 Q N 1.154 121.030 119.800 0.127 0.000 2.642 54 Q HA 0.082 4.423 4.340 0.000 0.000 0.319 54 Q C -0.382 175.717 176.000 0.164 0.000 1.030 54 Q CA 0.375 56.258 55.803 0.133 0.000 0.943 54 Q CB -0.162 nan 28.738 nan 0.000 1.323 54 Q HN 0.018 nan 8.270 nan 0.000 0.419 55 E N -0.263 120.081 120.200 0.239 0.000 2.234 55 E HA 0.565 4.915 4.350 0.000 0.000 0.266 55 E C -0.402 176.421 176.600 0.373 0.000 0.877 55 E CA -0.655 55.905 56.400 0.266 0.000 0.758 55 E CB 1.896 31.733 29.700 0.228 0.000 1.170 55 E HN 0.554 nan 8.360 nan 0.000 0.415 56 G N 1.115 110.073 108.800 0.264 0.000 2.444 56 G HA2 0.168 4.128 3.960 0.000 0.000 0.268 56 G HA3 0.168 4.128 3.960 0.000 0.000 0.268 56 G C 1.020 176.131 174.900 0.350 0.000 1.203 56 G CA -0.246 45.019 45.100 0.274 0.000 0.835 56 G HN 0.469 nan 8.290 nan 0.000 0.543 57 S N 0.287 116.181 115.700 0.323 0.000 2.434 57 S HA -0.297 4.173 4.470 0.000 0.000 0.250 57 S C 2.046 176.803 174.600 0.263 0.000 1.102 57 S CA 2.036 60.421 58.200 0.307 0.000 1.104 57 S CB -0.350 62.966 63.200 0.194 0.000 0.957 57 S HN 0.840 nan 8.310 nan 0.000 0.456 58 E N -0.373 119.949 120.200 0.204 0.000 2.048 58 E HA -0.274 4.076 4.350 0.000 0.000 0.202 58 E C 1.885 178.571 176.600 0.144 0.000 1.021 58 E CA 1.845 58.339 56.400 0.157 0.000 0.825 58 E CB -0.337 29.454 29.700 0.152 0.000 0.756 58 E HN 0.711 nan 8.360 nan 0.000 0.454 59 Y N -0.284 120.015 120.300 -0.001 0.000 2.053 59 Y HA -0.292 4.258 4.550 0.000 0.000 0.277 59 Y C 2.022 177.744 175.900 -0.297 0.000 1.159 59 Y CA 2.498 60.490 58.100 -0.180 0.000 1.125 59 Y CB -0.681 37.606 38.460 -0.288 0.000 0.969 59 Y HN 0.184 nan 8.280 nan 0.000 0.492 60 W N 1.048 122.575 121.300 0.377 0.000 2.342 60 W HA -0.219 4.441 4.660 0.000 0.000 0.297 60 W C 2.320 178.892 176.519 0.088 0.000 1.213 60 W CA 1.332 58.815 57.345 0.230 0.000 1.251 60 W CB -0.467 29.120 29.460 0.212 0.000 1.136 60 W HN 0.142 nan 8.180 nan 0.000 0.526 61 D N -0.290 120.237 120.400 0.213 0.000 2.084 61 D HA -0.175 4.466 4.640 0.000 0.000 0.194 61 D C 2.062 178.384 176.300 0.036 0.000 0.990 61 D CA 1.432 55.511 54.000 0.132 0.000 0.826 61 D CB -0.528 40.339 40.800 0.111 0.000 0.971 61 D HN 0.163 nan 8.370 nan 0.000 0.453 62 R N 0.921 121.398 120.500 -0.038 0.000 2.082 62 R HA -0.153 4.187 4.340 0.000 0.000 0.234 62 R C 1.975 178.169 176.300 -0.176 0.000 1.136 62 R CA 1.376 57.408 56.100 -0.113 0.000 0.935 62 R CB 0.052 30.260 30.300 -0.154 0.000 0.842 62 R HN 0.017 nan 8.270 nan 0.000 0.430 63 E N -0.233 119.786 120.200 -0.301 0.000 2.204 63 E HA -0.135 4.216 4.350 0.000 0.000 0.195 63 E C 1.911 178.464 176.600 -0.078 0.000 0.990 63 E CA 1.552 57.779 56.400 -0.289 0.000 0.821 63 E CB -0.173 29.241 29.700 -0.476 0.000 0.750 63 E HN 0.449 nan 8.360 nan 0.000 0.477 64 T N 0.890 115.468 114.554 0.039 0.000 2.777 64 T HA -0.068 4.282 4.350 0.000 0.000 0.266 64 T C 1.930 176.649 174.700 0.032 0.000 1.040 64 T CA 0.777 62.972 62.100 0.159 0.000 1.141 64 T CB 0.005 69.010 68.868 0.227 0.000 0.868 64 T HN 0.144 nan 8.240 nan 0.000 0.444 65 R N 0.970 121.458 120.500 -0.020 0.000 2.070 65 R HA -0.048 4.292 4.340 0.000 0.000 0.233 65 R C 2.944 179.157 176.300 -0.146 0.000 1.137 65 R CA 1.518 57.580 56.100 -0.065 0.000 0.945 65 R CB -0.613 29.655 30.300 -0.052 0.000 0.845 65 R HN 0.241 nan 8.270 nan 0.000 0.430 66 S N 0.759 116.363 115.700 -0.161 0.000 2.368 66 S HA -0.257 4.213 4.470 0.000 0.000 0.226 66 S C 2.073 176.503 174.600 -0.283 0.000 1.044 66 S CA 1.676 59.757 58.200 -0.198 0.000 1.062 66 S CB -0.323 62.754 63.200 -0.205 0.000 0.931 66 S HN 0.540 nan 8.310 nan 0.000 0.440 67 A N 1.328 123.927 122.820 -0.369 0.000 1.930 67 A HA -0.082 4.238 4.320 0.000 0.000 0.217 67 A C 2.135 179.171 177.584 -0.914 0.000 1.175 67 A CA 1.248 52.882 52.037 -0.672 0.000 0.627 67 A CB -0.454 17.898 19.000 -1.079 0.000 0.815 67 A HN 0.421 nan 8.150 nan 0.000 0.443 68 R N -0.335 119.774 120.500 -0.652 0.000 2.091 68 R HA -0.135 4.206 4.340 0.000 0.000 0.238 68 R C 1.556 177.644 176.300 -0.353 0.000 1.136 68 R CA 1.548 57.404 56.100 -0.407 0.000 0.959 68 R CB -0.381 29.839 30.300 -0.132 0.000 0.856 68 R HN 0.479 nan 8.270 nan 0.000 0.437 69 D N -0.466 119.763 120.400 -0.285 0.000 2.117 69 D HA -0.095 4.546 4.640 0.000 0.000 0.198 69 D C 1.777 177.922 176.300 -0.258 0.000 0.982 69 D CA 1.425 55.296 54.000 -0.215 0.000 0.828 69 D CB -0.218 40.489 40.800 -0.156 0.000 0.967 69 D HN 0.182 nan 8.370 nan 0.000 0.464 70 T N 0.771 115.108 114.554 -0.361 0.000 2.777 70 T HA -0.087 4.263 4.350 0.000 0.000 0.266 70 T C 2.055 176.413 174.700 -0.570 0.000 1.040 70 T CA 1.396 63.284 62.100 -0.353 0.000 1.141 70 T CB -0.296 68.366 68.868 -0.343 0.000 0.868 70 T HN 0.173 nan 8.240 nan 0.000 0.444 71 A N 1.566 123.724 122.820 -1.104 0.000 1.948 71 A HA -0.199 4.122 4.320 0.000 0.000 0.220 71 A C 2.396 179.785 177.584 -0.326 0.000 1.177 71 A CA 1.349 52.736 52.037 -1.084 0.000 0.636 71 A CB -0.536 17.871 19.000 -0.988 0.000 0.815 71 A HN 0.329 nan 8.150 nan 0.000 0.449 72 Q N -0.651 119.001 119.800 -0.247 0.000 2.016 72 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 72 Q C 2.170 178.138 176.000 -0.054 0.000 0.978 72 Q CA 1.146 56.882 55.803 -0.112 0.000 0.833 72 Q CB -0.519 28.153 28.738 -0.111 0.000 0.895 72 Q HN 0.594 nan 8.270 nan 0.000 0.427 73 I N 0.283 120.824 120.570 -0.047 0.000 2.208 73 I HA -0.215 3.956 4.170 0.000 0.000 0.245 73 I C 2.166 178.297 176.117 0.023 0.000 1.097 73 I CA 1.009 62.288 61.300 -0.034 0.000 1.363 73 I CB -1.293 36.679 38.000 -0.046 0.000 1.051 73 I HN 0.065 nan 8.210 nan 0.000 0.413 74 F N 0.820 120.702 119.950 -0.113 0.000 2.307 74 F HA -0.168 4.359 4.527 0.000 0.000 0.301 74 F C 2.663 178.459 175.800 -0.007 0.000 1.076 74 F CA 1.235 59.225 58.000 -0.017 0.000 1.383 74 F CB -0.603 38.484 39.000 0.145 0.000 1.055 74 F HN 0.079 nan 8.300 nan 0.000 0.526 75 R N -0.488 120.086 120.500 0.123 0.000 2.127 75 R HA -0.032 4.309 4.340 0.000 0.000 0.217 75 R C 2.093 178.383 176.300 -0.017 0.000 1.074 75 R CA 0.712 56.850 56.100 0.064 0.000 0.991 75 R CB -0.194 30.131 30.300 0.042 0.000 0.895 75 R HN 0.142 nan 8.270 nan 0.000 0.450 76 V N 1.619 121.499 119.914 -0.057 0.000 2.255 76 V HA -0.231 3.889 4.120 0.000 0.000 0.243 76 V C 1.722 177.716 176.094 -0.166 0.000 1.038 76 V CA 1.784 64.019 62.300 -0.107 0.000 1.008 76 V CB -0.518 31.235 31.823 -0.116 0.000 0.645 76 V HN 0.386 nan 8.190 nan 0.000 0.449 77 N N 0.322 118.895 118.700 -0.212 0.000 2.060 77 N HA -0.210 4.530 4.740 0.000 0.000 0.195 77 N C 1.712 177.052 175.510 -0.283 0.000 1.028 77 N CA 1.628 54.487 53.050 -0.318 0.000 0.861 77 N CB -0.674 37.532 38.487 -0.468 0.000 1.029 77 N HN 0.366 nan 8.380 nan 0.000 0.428 78 L N 0.482 121.614 121.223 -0.153 0.000 2.187 78 L HA -0.133 4.208 4.340 0.000 0.000 0.213 78 L C 2.589 179.387 176.870 -0.119 0.000 1.100 78 L CA 0.935 55.730 54.840 -0.075 0.000 0.765 78 L CB -0.141 41.956 42.059 0.064 0.000 0.904 78 L HN 0.180 nan 8.230 nan 0.000 0.437 79 R N -0.878 119.538 120.500 -0.141 0.000 2.055 79 R HA -0.120 4.221 4.340 0.000 0.000 0.228 79 R C 2.279 178.421 176.300 -0.262 0.000 1.143 79 R CA 1.885 57.896 56.100 -0.150 0.000 0.945 79 R CB -0.356 29.871 30.300 -0.121 0.000 0.841 79 R HN 0.253 nan 8.270 nan 0.000 0.429 80 T N 1.856 116.196 114.554 -0.356 0.000 2.624 80 T HA -0.211 4.139 4.350 0.000 0.000 0.268 80 T C 1.820 176.029 174.700 -0.818 0.000 1.041 80 T CA 1.610 63.352 62.100 -0.596 0.000 1.159 80 T CB -0.302 68.181 68.868 -0.641 0.000 0.863 80 T HN 0.151 nan 8.240 nan 0.000 0.434 81 L N 0.300 121.126 121.223 -0.662 0.000 2.131 81 L HA -0.060 4.280 4.340 0.000 0.000 0.210 81 L C 2.800 179.504 176.870 -0.278 0.000 1.092 81 L CA 1.219 55.718 54.840 -0.569 0.000 0.759 81 L CB -0.429 41.119 42.059 -0.852 0.000 0.903 81 L HN 0.158 nan 8.230 nan 0.000 0.435 82 R N -0.017 120.338 120.500 -0.243 0.000 2.120 82 R HA -0.135 4.205 4.340 0.000 0.000 0.234 82 R C 2.154 178.408 176.300 -0.076 0.000 1.123 82 R CA 1.318 57.340 56.100 -0.129 0.000 0.975 82 R CB -0.319 29.914 30.300 -0.112 0.000 0.866 82 R HN 0.402 nan 8.270 nan 0.000 0.446 83 G N -0.278 108.418 108.800 -0.174 0.000 2.424 83 G HA2 -0.242 3.719 3.960 0.000 0.000 0.214 83 G HA3 -0.242 3.719 3.960 0.000 0.000 0.214 83 G C 0.816 175.699 174.900 -0.029 0.000 1.202 83 G CA 0.465 45.489 45.100 -0.125 0.000 0.793 83 G HN 0.268 nan 8.290 nan 0.000 0.534 84 Y N 0.343 120.545 120.300 -0.163 0.000 2.173 84 Y HA -0.169 4.382 4.550 0.000 0.000 0.282 84 Y C 2.235 177.931 175.900 -0.341 0.000 1.192 84 Y CA 0.542 58.469 58.100 -0.288 0.000 1.176 84 Y CB -1.063 37.143 38.460 -0.424 0.000 0.969 84 Y HN 0.349 nan 8.280 nan 0.000 0.519 85 Y N -0.054 120.294 120.300 0.080 0.000 2.470 85 Y HA 0.139 4.689 4.550 0.000 0.000 0.284 85 Y C 0.421 176.340 175.900 0.031 0.000 1.188 85 Y CA -0.425 57.709 58.100 0.057 0.000 1.269 85 Y CB -0.558 37.942 38.460 0.067 0.000 1.094 85 Y HN 0.084 nan 8.280 nan 0.000 0.518 86 N N 2.210 120.972 118.700 0.104 0.000 2.667 86 N HA -0.229 4.511 4.740 0.000 0.000 0.263 86 N C -0.860 174.699 175.510 0.082 0.000 1.038 86 N CA 0.795 53.886 53.050 0.068 0.000 0.749 86 N CB -0.995 37.528 38.487 0.060 0.000 0.892 86 N HN 0.570 nan 8.380 nan 0.000 0.546 87 Q N -0.198 119.640 119.800 0.064 0.000 2.342 87 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 87 Q C 0.048 176.077 176.000 0.048 0.000 1.038 87 Q CA -0.597 55.240 55.803 0.057 0.000 0.832 87 Q CB 1.882 30.621 28.738 0.001 0.000 1.323 87 Q HN 0.307 nan 8.270 nan 0.000 0.448 88 S N 0.729 116.475 115.700 0.075 0.000 2.560 88 S HA -0.074 4.396 4.470 0.000 0.000 0.284 88 S C 0.824 175.479 174.600 0.092 0.000 1.327 88 S CA -0.038 58.205 58.200 0.072 0.000 1.055 88 S CB 0.737 63.980 63.200 0.073 0.000 0.868 88 S HN 0.806 nan 8.310 nan 0.000 0.506 89 E N 3.055 123.295 120.200 0.065 0.000 2.511 89 E HA 0.037 4.387 4.350 0.000 0.000 0.196 89 E C 1.323 177.969 176.600 0.076 0.000 1.066 89 E CA 0.621 57.063 56.400 0.069 0.000 0.871 89 E CB -0.258 29.465 29.700 0.038 0.000 0.863 89 E HN 0.787 nan 8.360 nan 0.000 0.520 90 A N 0.509 123.372 122.820 0.071 0.000 2.251 90 A HA 0.286 4.606 4.320 0.000 0.000 0.209 90 A C 1.005 178.618 177.584 0.049 0.000 1.187 90 A CA 0.448 52.516 52.037 0.052 0.000 0.823 90 A CB 0.191 19.214 19.000 0.038 0.000 0.846 90 A HN 0.242 nan 8.150 nan 0.000 0.486 91 G N -1.190 107.660 108.800 0.083 0.000 2.489 91 G HA2 0.461 4.421 3.960 0.000 0.000 0.327 91 G HA3 0.461 4.421 3.960 0.000 0.000 0.327 91 G C -0.415 174.449 174.900 -0.060 0.000 1.189 91 G CA -0.099 45.006 45.100 0.009 0.000 0.962 91 G HN 0.134 nan 8.290 nan 0.000 0.486 92 S N -0.601 114.947 115.700 -0.253 0.000 2.585 92 S HA 0.645 5.115 4.470 0.000 0.000 0.277 92 S C -0.654 173.500 174.600 -0.742 0.000 1.241 92 S CA -0.685 57.350 58.200 -0.274 0.000 1.041 92 S CB 0.399 63.504 63.200 -0.158 0.000 0.987 92 S HN 0.568 nan 8.310 nan 0.000 0.512 93 H N 0.915 119.963 119.070 -0.038 0.000 3.016 93 H HA 0.394 4.950 4.556 0.000 0.000 0.362 93 H C -1.100 174.185 175.328 -0.072 0.000 1.233 93 H CA -0.658 55.312 56.048 -0.129 0.000 1.124 93 H CB 1.744 31.435 29.762 -0.118 0.000 1.850 93 H HN 0.527 nan 8.280 nan 0.000 0.549 94 T N 2.367 116.889 114.554 -0.053 0.000 2.841 94 T HA 0.313 4.663 4.350 0.000 0.000 0.285 94 T C -0.505 174.267 174.700 0.119 0.000 0.991 94 T CA -0.652 61.472 62.100 0.040 0.000 0.966 94 T CB 1.427 70.290 68.868 -0.007 0.000 0.962 94 T HN 0.192 nan 8.240 nan 0.000 0.438 95 L N 3.448 124.829 121.223 0.263 0.000 2.313 95 L HA 0.596 4.936 4.340 0.000 0.000 0.283 95 L C -0.601 176.536 176.870 0.445 0.000 1.013 95 L CA -0.127 54.910 54.840 0.328 0.000 0.816 95 L CB 1.522 43.724 42.059 0.238 0.000 1.236 95 L HN 0.637 nan 8.230 nan 0.000 0.419 96 Q N 3.400 123.461 119.800 0.435 0.000 2.377 96 Q HA 0.505 4.846 4.340 0.000 0.000 0.271 96 Q C -2.017 174.336 176.000 0.589 0.000 1.077 96 Q CA -0.529 55.557 55.803 0.473 0.000 0.820 96 Q CB 2.678 31.607 28.738 0.319 0.000 1.347 96 Q HN 0.674 nan 8.270 nan 0.000 0.444 97 W N 5.104 126.608 121.300 0.340 0.000 3.042 97 W HA 0.519 5.180 4.660 0.000 0.000 0.337 97 W C -1.841 174.746 176.519 0.114 0.000 1.086 97 W CA -0.837 56.598 57.345 0.150 0.000 1.236 97 W CB 1.222 30.857 29.460 0.291 0.000 1.381 97 W HN 0.625 nan 8.180 nan 0.000 0.472 98 M N 5.649 125.250 119.600 0.001 0.000 2.465 98 M HA 0.728 5.208 4.480 0.000 0.000 0.316 98 M C -1.730 174.398 176.300 -0.286 0.000 1.121 98 M CA -0.598 54.485 55.300 -0.362 0.000 0.934 98 M CB 2.603 34.892 32.600 -0.518 0.000 1.692 98 M HN 0.624 nan 8.290 nan 0.000 0.444 99 H N 0.334 119.114 119.070 -0.483 0.000 2.996 99 H HA 0.948 5.504 4.556 0.000 0.000 0.368 99 H C -1.272 173.755 175.328 -0.501 0.000 1.185 99 H CA -0.545 55.202 56.048 -0.502 0.000 1.160 99 H CB 1.747 31.182 29.762 -0.544 0.000 1.820 99 H HN 1.119 nan 8.280 nan 0.000 0.547 100 G N -0.233 108.054 108.800 -0.855 0.000 2.623 100 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 100 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 100 G C -1.177 173.435 174.900 -0.481 0.000 1.437 100 G CA -0.481 44.315 45.100 -0.506 0.000 0.798 100 G HN 1.319 nan 8.290 nan 0.000 0.488 101 c N -0.738 117.758 118.600 -0.173 0.000 2.712 101 c HA 0.934 5.504 4.570 0.000 0.000 0.308 101 c C -0.524 173.482 174.090 -0.140 0.000 1.201 101 c CA -1.009 55.170 56.329 -0.250 0.000 1.554 101 c CB 1.234 43.540 42.510 -0.340 0.000 2.117 101 c HN 0.853 nan 8.230 nan 0.000 0.480 102 E N 1.175 121.238 120.200 -0.229 0.000 2.256 102 E HA 0.677 5.028 4.350 0.000 0.000 0.267 102 E C -1.060 175.462 176.600 -0.130 0.000 0.892 102 E CA -0.586 55.757 56.400 -0.095 0.000 0.775 102 E CB 2.121 31.819 29.700 -0.004 0.000 1.207 102 E HN 0.650 nan 8.360 nan 0.000 0.420 103 L N 0.982 122.198 121.223 -0.012 0.000 2.344 103 L HA 0.542 4.883 4.340 0.000 0.000 0.272 103 L C 0.730 177.619 176.870 0.032 0.000 1.035 103 L CA -0.878 53.986 54.840 0.039 0.000 0.807 103 L CB 1.368 43.497 42.059 0.115 0.000 1.237 103 L HN 0.599 nan 8.230 nan 0.000 0.442 104 G N 0.577 109.414 108.800 0.063 0.000 2.539 104 G HA2 0.287 4.247 3.960 0.000 0.000 0.258 104 G HA3 0.287 4.247 3.960 0.000 0.000 0.258 104 G C -2.008 172.903 174.900 0.019 0.000 1.202 104 G CA -1.019 44.109 45.100 0.046 0.000 0.851 104 G HN 0.455 nan 8.290 nan 0.000 0.556 105 P HA -0.113 nan 4.420 nan 0.000 0.220 105 P C 1.237 178.540 177.300 0.006 0.000 1.144 105 P CA 1.319 64.407 63.100 -0.021 0.000 0.800 105 P CB 0.219 31.904 31.700 -0.025 0.000 0.772 106 D N -1.240 119.173 120.400 0.022 0.000 2.323 106 D HA 0.013 4.653 4.640 0.000 0.000 0.239 106 D C 1.336 177.669 176.300 0.054 0.000 1.129 106 D CA 0.558 54.578 54.000 0.033 0.000 0.865 106 D CB -1.070 39.752 40.800 0.037 0.000 0.913 106 D HN 0.202 nan 8.370 nan 0.000 0.517 107 G N 0.669 109.506 108.800 0.061 0.000 2.196 107 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 107 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 107 G C 0.385 175.398 174.900 0.189 0.000 0.975 107 G CA 0.606 45.759 45.100 0.089 0.000 0.648 107 G HN 0.539 nan 8.290 nan 0.000 0.538 108 R N -1.457 119.139 120.500 0.160 0.000 2.943 108 R HA 0.676 5.016 4.340 0.000 0.000 0.246 108 R C 0.262 176.678 176.300 0.194 0.000 1.201 108 R CA -1.101 55.109 56.100 0.184 0.000 1.056 108 R CB 0.552 30.940 30.300 0.147 0.000 1.243 108 R HN 0.139 nan 8.270 nan 0.000 0.498 109 F N 1.155 121.137 119.950 0.053 0.000 2.637 109 F HA -0.127 4.401 4.527 0.000 0.000 0.372 109 F C 0.522 176.349 175.800 0.045 0.000 1.107 109 F CA 0.465 58.490 58.000 0.042 0.000 1.325 109 F CB 0.383 39.392 39.000 0.014 0.000 1.016 109 F HN 0.406 nan 8.300 nan 0.000 0.593 110 L N 4.583 126.009 121.223 0.339 0.000 2.920 110 L HA 0.416 4.756 4.340 0.000 0.000 0.168 110 L C -0.246 176.933 176.870 0.516 0.000 1.141 110 L CA 0.576 55.613 54.840 0.328 0.000 0.859 110 L CB -0.128 41.992 42.059 0.102 0.000 1.398 110 L HN 0.739 nan 8.230 nan 0.000 0.517 111 R N -1.018 119.652 120.500 0.285 0.000 2.739 111 R HA 0.735 5.075 4.340 0.000 0.000 0.271 111 R C -0.976 175.398 176.300 0.124 0.000 1.010 111 R CA -0.515 55.861 56.100 0.461 0.000 0.897 111 R CB 1.109 31.556 30.300 0.246 0.000 1.236 111 R HN 0.187 nan 8.270 nan 0.000 0.466 112 G N 0.673 109.677 108.800 0.340 0.000 2.612 112 G HA2 0.675 4.635 3.960 0.000 0.000 0.298 112 G HA3 0.675 4.635 3.960 0.000 0.000 0.298 112 G C -1.797 173.217 174.900 0.190 0.000 1.336 112 G CA -0.883 44.292 45.100 0.125 0.000 0.953 112 G HN 0.671 nan 8.290 nan 0.000 0.482 113 Y N -1.571 118.789 120.300 0.101 0.000 2.638 113 Y HA 0.858 5.409 4.550 0.000 0.000 0.335 113 Y C -0.914 175.053 175.900 0.112 0.000 1.155 113 Y CA -1.533 56.619 58.100 0.087 0.000 1.046 113 Y CB 1.944 40.439 38.460 0.058 0.000 1.303 113 Y HN 0.703 nan 8.280 nan 0.000 0.460 114 E N 0.965 121.337 120.200 0.288 0.000 2.354 114 E HA 0.559 4.909 4.350 0.000 0.000 0.283 114 E C -1.993 174.838 176.600 0.384 0.000 0.938 114 E CA -0.585 55.989 56.400 0.290 0.000 0.777 114 E CB 2.134 32.005 29.700 0.286 0.000 1.222 114 E HN 0.760 nan 8.360 nan 0.000 0.423 115 Q N 2.284 122.307 119.800 0.372 0.000 2.426 115 Q HA 0.445 4.785 4.340 0.000 0.000 0.278 115 Q C -1.541 174.648 176.000 0.314 0.000 1.007 115 Q CA -0.729 55.310 55.803 0.393 0.000 0.850 115 Q CB 1.891 30.819 28.738 0.316 0.000 1.427 115 Q HN 0.397 nan 8.270 nan 0.000 0.391 116 F N 0.381 120.614 119.950 0.471 0.000 2.579 116 F HA 0.905 5.432 4.527 0.000 0.000 0.324 116 F C -0.116 175.896 175.800 0.352 0.000 1.058 116 F CA -0.688 57.549 58.000 0.395 0.000 0.944 116 F CB 2.146 41.299 39.000 0.255 0.000 1.245 116 F HN 0.599 nan 8.300 nan 0.000 0.477 117 A N 1.519 124.632 122.820 0.488 0.000 2.549 117 A HA 0.713 5.034 4.320 0.000 0.000 0.297 117 A C -2.473 175.310 177.584 0.332 0.000 1.061 117 A CA -0.595 51.669 52.037 0.380 0.000 0.690 117 A CB 1.399 20.572 19.000 0.290 0.000 1.287 117 A HN 0.703 nan 8.150 nan 0.000 0.402 118 Y N 0.868 121.234 120.300 0.111 0.000 2.477 118 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 118 Y C -0.212 175.701 175.900 0.021 0.000 0.981 118 Y CA -0.716 57.380 58.100 -0.006 0.000 1.033 118 Y CB 1.582 39.928 38.460 -0.191 0.000 1.245 118 Y HN 0.864 nan 8.280 nan 0.000 0.455 119 D N 4.261 124.316 120.400 -0.575 0.000 2.713 119 D HA -0.197 4.443 4.640 0.000 0.000 0.231 119 D C 1.157 177.373 176.300 -0.140 0.000 1.173 119 D CA 2.145 55.903 54.000 -0.402 0.000 0.628 119 D CB -1.095 39.412 40.800 -0.488 0.000 1.033 119 D HN 1.299 nan 8.370 nan 0.000 0.419 120 G N -0.540 108.233 108.800 -0.045 0.000 2.159 120 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 120 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 120 G C 0.276 175.217 174.900 0.068 0.000 0.977 120 G CA 0.858 45.972 45.100 0.022 0.000 0.652 120 G HN 0.735 nan 8.290 nan 0.000 0.531 121 K N 0.185 120.649 120.400 0.108 0.000 2.443 121 K HA 0.548 4.868 4.320 0.000 0.000 0.251 121 K C -0.989 175.747 176.600 0.227 0.000 0.972 121 K CA -0.908 55.470 56.287 0.151 0.000 0.833 121 K CB 1.297 33.882 32.500 0.140 0.000 1.317 121 K HN -0.094 nan 8.250 nan 0.000 0.441 122 D N 1.879 122.407 120.400 0.215 0.000 2.472 122 D HA 0.022 4.662 4.640 0.000 0.000 0.237 122 D C -0.277 176.229 176.300 0.343 0.000 1.141 122 D CA 0.601 54.758 54.000 0.261 0.000 0.875 122 D CB 0.548 41.467 40.800 0.198 0.000 1.192 122 D HN 0.569 nan 8.370 nan 0.000 0.450 123 Y N 1.459 121.905 120.300 0.242 0.000 2.784 123 Y HA 0.290 4.840 4.550 0.000 0.000 0.267 123 Y C -0.691 175.331 175.900 0.203 0.000 1.117 123 Y CA -0.218 58.015 58.100 0.222 0.000 1.231 123 Y CB 0.743 39.345 38.460 0.237 0.000 1.441 123 Y HN 0.306 nan 8.280 nan 0.000 0.469 124 L N 1.427 122.888 121.223 0.398 0.000 2.580 124 L HA 0.500 4.840 4.340 0.000 0.000 0.266 124 L C -1.516 175.700 176.870 0.577 0.000 0.955 124 L CA -0.100 54.948 54.840 0.346 0.000 0.886 124 L CB 1.959 44.169 42.059 0.252 0.000 1.263 124 L HN 0.054 nan 8.230 nan 0.000 0.406 125 T N 4.779 119.628 114.554 0.491 0.000 2.829 125 T HA 0.523 4.873 4.350 0.000 0.000 0.280 125 T C -0.697 174.211 174.700 0.348 0.000 0.999 125 T CA -0.442 61.925 62.100 0.445 0.000 0.983 125 T CB 1.603 70.627 68.868 0.259 0.000 0.968 125 T HN 0.527 nan 8.240 nan 0.000 0.446 126 L N 4.168 125.434 121.223 0.071 0.000 2.360 126 L HA 0.307 4.647 4.340 0.000 0.000 0.276 126 L C 0.423 177.157 176.870 -0.227 0.000 1.121 126 L CA -0.051 54.417 54.840 -0.620 0.000 0.845 126 L CB 0.011 41.642 42.059 -0.714 0.000 1.143 126 L HN 0.518 nan 8.230 nan 0.000 0.452 127 N N 3.556 122.110 118.700 -0.244 0.000 2.326 127 N HA 0.013 4.753 4.740 0.000 0.000 0.239 127 N C 0.723 176.200 175.510 -0.054 0.000 1.301 127 N CA -0.231 52.765 53.050 -0.089 0.000 0.909 127 N CB 0.619 39.062 38.487 -0.073 0.000 1.156 127 N HN 0.662 nan 8.380 nan 0.000 0.462 128 E N 0.874 121.071 120.200 -0.005 0.000 2.058 128 E HA -0.237 4.113 4.350 0.000 0.000 0.194 128 E C 1.086 177.690 176.600 0.006 0.000 0.997 128 E CA 1.281 57.694 56.400 0.023 0.000 0.801 128 E CB -0.275 29.442 29.700 0.028 0.000 0.746 128 E HN 0.667 nan 8.360 nan 0.000 0.450 129 D N 1.514 121.902 120.400 -0.019 0.000 2.265 129 D HA -0.207 4.434 4.640 0.000 0.000 0.208 129 D C 1.135 177.407 176.300 -0.047 0.000 0.977 129 D CA 0.615 54.596 54.000 -0.032 0.000 0.871 129 D CB -0.201 40.580 40.800 -0.031 0.000 0.925 129 D HN 0.243 nan 8.370 nan 0.000 0.485 130 L N -0.999 120.183 121.223 -0.067 0.000 3.938 130 L HA -0.245 4.095 4.340 0.000 0.000 0.405 130 L C 0.830 177.642 176.870 -0.098 0.000 1.202 130 L CA 0.488 55.275 54.840 -0.089 0.000 0.920 130 L CB -1.525 40.523 42.059 -0.017 0.000 2.054 130 L HN 0.242 nan 8.230 nan 0.000 0.815 131 R N -1.302 119.133 120.500 -0.109 0.000 2.541 131 R HA 0.271 4.612 4.340 0.000 0.000 0.332 131 R C 0.583 176.844 176.300 -0.065 0.000 0.951 131 R CA 0.714 56.781 56.100 -0.055 0.000 1.136 131 R CB 1.198 31.485 30.300 -0.020 0.000 1.449 131 R HN 0.390 nan 8.270 nan 0.000 0.531 132 S N -0.557 115.037 115.700 -0.176 0.000 2.651 132 S HA 0.629 5.100 4.470 0.000 0.000 0.279 132 S C -1.608 172.784 174.600 -0.347 0.000 1.148 132 S CA -0.918 57.210 58.200 -0.119 0.000 0.837 132 S CB 1.444 64.635 63.200 -0.015 0.000 1.138 132 S HN 0.220 nan 8.310 nan 0.000 0.478 133 W N 0.191 121.522 121.300 0.052 0.000 2.761 133 W HA 0.641 5.301 4.660 0.000 0.000 0.340 133 W C -0.604 175.932 176.519 0.029 0.000 1.072 133 W CA -0.534 56.845 57.345 0.057 0.000 1.215 133 W CB 2.169 31.656 29.460 0.046 0.000 1.420 133 W HN 0.613 nan 8.180 nan 0.000 0.519 134 T N 2.420 117.148 114.554 0.290 0.000 2.833 134 T HA 0.630 4.981 4.350 0.000 0.000 0.297 134 T C 0.116 174.890 174.700 0.123 0.000 1.015 134 T CA -0.456 61.737 62.100 0.155 0.000 0.963 134 T CB 0.695 69.633 68.868 0.117 0.000 0.955 134 T HN 0.527 nan 8.240 nan 0.000 0.449 135 A N 2.488 125.328 122.820 0.033 0.000 2.296 135 A HA 0.630 4.951 4.320 0.000 0.000 0.264 135 A C 0.921 178.476 177.584 -0.047 0.000 1.097 135 A CA -0.344 51.643 52.037 -0.083 0.000 0.811 135 A CB 0.447 19.347 19.000 -0.167 0.000 1.072 135 A HN 0.667 nan 8.150 nan 0.000 0.495 136 V N -0.184 119.678 119.914 -0.087 0.000 3.411 136 V HA 0.184 4.305 4.120 0.000 0.000 0.287 136 V C -0.073 176.013 176.094 -0.013 0.000 1.543 136 V CA 0.733 63.029 62.300 -0.007 0.000 1.028 136 V CB 0.269 32.126 31.823 0.057 0.000 0.840 136 V HN 0.960 nan 8.190 nan 0.000 0.435 137 D N -1.309 119.037 120.400 -0.089 0.000 2.744 137 D HA 0.250 4.890 4.640 0.000 0.000 0.304 137 D C 1.087 177.310 176.300 -0.128 0.000 1.179 137 D CA 0.638 54.611 54.000 -0.045 0.000 1.024 137 D CB 2.237 43.068 40.800 0.052 0.000 1.453 137 D HN -0.012 nan 8.370 nan 0.000 0.529 138 T N -1.629 112.849 114.554 -0.127 0.000 3.057 138 T HA 0.236 4.586 4.350 0.000 0.000 0.254 138 T C 1.593 176.113 174.700 -0.300 0.000 1.094 138 T CA 1.323 63.315 62.100 -0.180 0.000 1.088 138 T CB -0.050 68.738 68.868 -0.132 0.000 0.934 138 T HN 0.303 nan 8.240 nan 0.000 0.497 139 A N 1.390 123.996 122.820 -0.357 0.000 1.930 139 A HA 0.458 4.779 4.320 0.000 0.000 0.217 139 A C 2.743 179.993 177.584 -0.558 0.000 1.175 139 A CA 1.479 53.174 52.037 -0.570 0.000 0.627 139 A CB -1.283 17.378 19.000 -0.564 0.000 0.815 139 A HN 0.757 nan 8.150 nan 0.000 0.443 140 A N -0.503 121.998 122.820 -0.532 0.000 2.070 140 A HA -0.189 4.132 4.320 0.000 0.000 0.220 140 A C 2.053 179.356 177.584 -0.467 0.000 1.159 140 A CA 1.498 53.059 52.037 -0.792 0.000 0.656 140 A CB -0.472 17.994 19.000 -0.890 0.000 0.800 140 A HN 0.685 nan 8.150 nan 0.000 0.453 141 Q N -0.560 119.028 119.800 -0.353 0.000 2.123 141 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 141 Q C 1.961 177.798 176.000 -0.272 0.000 0.966 141 Q CA 1.297 56.948 55.803 -0.254 0.000 0.845 141 Q CB -0.285 28.337 28.738 -0.195 0.000 0.907 141 Q HN 0.750 nan 8.270 nan 0.000 0.439 142 I N 0.501 120.848 120.570 -0.371 0.000 2.286 142 I HA -0.251 3.919 4.170 0.000 0.000 0.248 142 I C 2.244 178.192 176.117 -0.281 0.000 1.115 142 I CA 0.851 61.938 61.300 -0.355 0.000 1.392 142 I CB -0.186 37.480 38.000 -0.557 0.000 1.065 142 I HN 0.072 nan 8.210 nan 0.000 0.418 143 S N -0.061 115.458 115.700 -0.301 0.000 2.402 143 S HA -0.212 4.258 4.470 0.000 0.000 0.229 143 S C 1.954 176.378 174.600 -0.293 0.000 1.021 143 S CA 1.203 59.274 58.200 -0.216 0.000 0.974 143 S CB -0.217 62.908 63.200 -0.124 0.000 0.800 143 S HN 0.456 nan 8.310 nan 0.000 0.484 144 E N 1.038 121.076 120.200 -0.269 0.000 2.072 144 E HA -0.241 4.109 4.350 0.000 0.000 0.191 144 E C 2.169 178.672 176.600 -0.162 0.000 0.985 144 E CA 1.271 57.545 56.400 -0.211 0.000 0.801 144 E CB -0.049 29.587 29.700 -0.108 0.000 0.750 144 E HN 0.747 nan 8.360 nan 0.000 0.452 145 Q N 0.531 120.246 119.800 -0.142 0.000 2.083 145 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 145 Q C 2.125 178.059 176.000 -0.110 0.000 0.969 145 Q CA 1.180 56.924 55.803 -0.098 0.000 0.838 145 Q CB -0.291 28.393 28.738 -0.090 0.000 0.900 145 Q HN -0.006 nan 8.270 nan 0.000 0.436 146 K N 0.809 121.123 120.400 -0.143 0.000 2.044 146 K HA -0.186 4.135 4.320 0.000 0.000 0.210 146 K C 2.143 178.642 176.600 -0.168 0.000 1.049 146 K CA 1.870 58.072 56.287 -0.141 0.000 0.927 146 K CB -0.142 32.269 32.500 -0.149 0.000 0.713 146 K HN 0.267 nan 8.250 nan 0.000 0.443 147 S N 1.086 116.633 115.700 -0.254 0.000 2.356 147 S HA -0.112 4.358 4.470 0.000 0.000 0.223 147 S C 1.572 176.091 174.600 -0.135 0.000 1.032 147 S CA 1.411 59.415 58.200 -0.327 0.000 1.005 147 S CB -0.403 62.350 63.200 -0.746 0.000 0.867 147 S HN 0.396 nan 8.310 nan 0.000 0.449 148 N N 1.626 120.295 118.700 -0.051 0.000 2.106 148 N HA -0.079 4.661 4.740 0.000 0.000 0.188 148 N C 1.100 176.630 175.510 0.034 0.000 1.029 148 N CA 1.271 54.360 53.050 0.065 0.000 0.848 148 N CB -0.646 37.893 38.487 0.086 0.000 1.007 148 N HN 0.336 nan 8.380 nan 0.000 0.423 149 D N 1.121 121.517 120.400 -0.007 0.000 2.182 149 D HA -0.080 4.561 4.640 0.000 0.000 0.201 149 D C 1.629 177.924 176.300 -0.008 0.000 0.986 149 D CA 0.913 54.907 54.000 -0.010 0.000 0.847 149 D CB -0.248 40.534 40.800 -0.030 0.000 0.942 149 D HN 0.281 nan 8.370 nan 0.000 0.467 150 A N -0.552 122.253 122.820 -0.025 0.000 2.123 150 A HA 0.145 4.466 4.320 0.000 0.000 0.214 150 A C 1.130 178.726 177.584 0.019 0.000 1.152 150 A CA 0.868 52.889 52.037 -0.027 0.000 0.728 150 A CB 0.092 19.045 19.000 -0.078 0.000 0.814 150 A HN 0.014 nan 8.150 nan 0.000 0.464 151 S N -0.924 114.813 115.700 0.061 0.000 3.787 151 S HA -0.132 4.339 4.470 0.000 0.000 0.321 151 S C 0.925 175.635 174.600 0.183 0.000 1.119 151 S CA 0.774 59.049 58.200 0.125 0.000 0.918 151 S CB -1.368 61.902 63.200 0.117 0.000 0.913 151 S HN 0.756 nan 8.310 nan 0.000 0.506 152 E N 0.798 121.110 120.200 0.186 0.000 2.072 152 E HA -0.074 4.277 4.350 0.000 0.000 0.190 152 E C 2.439 179.301 176.600 0.436 0.000 0.982 152 E CA 1.102 57.644 56.400 0.237 0.000 0.803 152 E CB -0.515 29.259 29.700 0.123 0.000 0.755 152 E HN 0.731 nan 8.360 nan 0.000 0.453 153 A N 2.170 125.333 122.820 0.571 0.000 1.958 153 A HA -0.260 4.060 4.320 0.000 0.000 0.221 153 A C 2.031 179.752 177.584 0.229 0.000 1.178 153 A CA 1.588 53.834 52.037 0.349 0.000 0.642 153 A CB -0.383 18.705 19.000 0.147 0.000 0.816 153 A HN 0.097 nan 8.150 nan 0.000 0.453 154 E N -0.395 119.943 120.200 0.229 0.000 2.033 154 E HA -0.237 4.113 4.350 0.000 0.000 0.199 154 E C 1.843 178.547 176.600 0.173 0.000 1.011 154 E CA 1.938 58.440 56.400 0.170 0.000 0.815 154 E CB -0.691 29.107 29.700 0.164 0.000 0.755 154 E HN 0.832 nan 8.360 nan 0.000 0.451 155 H N 0.694 119.842 119.070 0.129 0.000 2.253 155 H HA -0.082 4.474 4.556 0.000 0.000 0.296 155 H C 2.243 177.672 175.328 0.168 0.000 1.074 155 H CA 1.877 58.003 56.048 0.130 0.000 1.263 155 H CB -0.076 29.758 29.762 0.121 0.000 1.363 155 H HN 0.058 nan 8.280 nan 0.000 0.489 156 Q N 0.220 120.242 119.800 0.369 0.000 2.217 156 Q HA -0.198 4.143 4.340 0.000 0.000 0.209 156 Q C 2.376 178.530 176.000 0.256 0.000 0.988 156 Q CA 1.344 57.337 55.803 0.317 0.000 0.878 156 Q CB -0.313 28.633 28.738 0.346 0.000 0.909 156 Q HN 0.449 nan 8.270 nan 0.000 0.424 157 R N -0.180 120.433 120.500 0.189 0.000 2.090 157 R HA -0.028 4.313 4.340 0.000 0.000 0.228 157 R C 2.120 178.505 176.300 0.142 0.000 1.110 157 R CA 0.999 57.183 56.100 0.138 0.000 0.973 157 R CB -0.086 30.257 30.300 0.072 0.000 0.869 157 R HN 0.227 nan 8.270 nan 0.000 0.440 158 A N 0.394 123.291 122.820 0.128 0.000 1.845 158 A HA -0.251 4.069 4.320 0.000 0.000 0.215 158 A C 1.989 179.667 177.584 0.156 0.000 1.195 158 A CA 1.542 53.640 52.037 0.102 0.000 0.616 158 A CB -1.107 17.922 19.000 0.050 0.000 0.832 158 A HN 0.585 nan 8.150 nan 0.000 0.443 159 Y N 0.501 120.849 120.300 0.080 0.000 2.053 159 Y HA -0.246 4.305 4.550 0.000 0.000 0.277 159 Y C 2.025 177.990 175.900 0.108 0.000 1.159 159 Y CA 2.092 60.241 58.100 0.081 0.000 1.125 159 Y CB -0.611 37.877 38.460 0.046 0.000 0.969 159 Y HN 0.206 nan 8.280 nan 0.000 0.492 160 L N 0.068 121.348 121.223 0.096 0.000 2.129 160 L HA -0.249 4.091 4.340 0.000 0.000 0.212 160 L C 2.323 179.270 176.870 0.128 0.000 1.087 160 L CA 1.953 56.794 54.840 0.002 0.000 0.757 160 L CB -0.438 41.728 42.059 0.179 0.000 0.896 160 L HN 0.421 nan 8.230 nan 0.000 0.434 161 E N -0.997 119.364 120.200 0.268 0.000 2.250 161 E HA -0.089 4.261 4.350 0.000 0.000 0.192 161 E C 0.872 177.628 176.600 0.260 0.000 0.986 161 E CA 0.634 57.306 56.400 0.453 0.000 0.849 161 E CB 0.323 30.130 29.700 0.177 0.000 0.797 161 E HN 0.534 nan 8.360 nan 0.000 0.482 162 D N -0.433 120.027 120.400 0.099 0.000 2.949 162 D HA 0.021 4.662 4.640 0.000 0.000 0.247 162 D C 1.781 178.096 176.300 0.025 0.000 1.552 162 D CA 0.648 54.680 54.000 0.053 0.000 1.231 162 D CB -0.920 39.912 40.800 0.053 0.000 0.990 162 D HN -0.176 nan 8.370 nan 0.000 0.270 163 T N 1.224 115.820 114.554 0.070 0.000 2.572 163 T HA -0.324 4.026 4.350 0.000 0.000 0.258 163 T C 2.052 176.839 174.700 0.145 0.000 1.154 163 T CA 2.084 64.296 62.100 0.186 0.000 1.157 163 T CB -1.044 67.948 68.868 0.206 0.000 0.856 163 T HN 0.303 nan 8.240 nan 0.000 0.443 164 c N 0.724 119.157 118.600 -0.277 0.000 2.413 164 c HA -0.061 4.509 4.570 0.000 0.000 0.278 164 c C 2.885 176.979 174.090 0.007 0.000 1.224 164 c CA 1.197 57.363 56.329 -0.272 0.000 1.732 164 c CB -1.374 40.759 42.510 -0.628 0.000 2.050 164 c HN 0.496 nan 8.230 nan 0.000 0.463 165 V N 1.236 121.113 119.914 -0.062 0.000 2.287 165 V HA -0.231 3.889 4.120 0.000 0.000 0.248 165 V C 2.455 178.491 176.094 -0.097 0.000 1.053 165 V CA 2.964 65.238 62.300 -0.043 0.000 1.027 165 V CB -0.921 30.852 31.823 -0.083 0.000 0.646 165 V HN 0.783 nan 8.190 nan 0.000 0.447 166 E N -1.288 118.837 120.200 -0.124 0.000 2.097 166 E HA -0.312 4.038 4.350 0.000 0.000 0.196 166 E C 1.906 178.394 176.600 -0.187 0.000 1.000 166 E CA 2.450 58.715 56.400 -0.224 0.000 0.804 166 E CB -0.422 29.176 29.700 -0.170 0.000 0.740 166 E HN 0.821 nan 8.360 nan 0.000 0.454 167 W N 0.290 121.540 121.300 -0.084 0.000 2.476 167 W HA -0.046 4.614 4.660 0.000 0.000 0.281 167 W C 2.157 178.538 176.519 -0.229 0.000 1.230 167 W CA 0.201 57.424 57.345 -0.202 0.000 1.287 167 W CB -0.393 29.022 29.460 -0.075 0.000 1.108 167 W HN 0.221 nan 8.180 nan 0.000 0.567 168 L N 0.302 121.704 121.223 0.299 0.000 2.012 168 L HA -0.247 4.094 4.340 0.000 0.000 0.210 168 L C 2.145 179.128 176.870 0.188 0.000 1.073 168 L CA 2.166 57.208 54.840 0.336 0.000 0.748 168 L CB -1.505 40.734 42.059 0.301 0.000 0.891 168 L HN -0.000 nan 8.230 nan 0.000 0.431 169 H N 0.501 119.546 119.070 -0.042 0.000 2.252 169 H HA -0.178 4.378 4.556 0.000 0.000 0.292 169 H C 2.255 177.487 175.328 -0.159 0.000 1.082 169 H CA 2.242 58.229 56.048 -0.102 0.000 1.229 169 H CB -0.391 29.305 29.762 -0.111 0.000 1.353 169 H HN 0.336 nan 8.280 nan 0.000 0.488 170 K N -0.352 119.977 120.400 -0.118 0.000 2.160 170 K HA -0.201 4.120 4.320 0.000 0.000 0.206 170 K C 1.977 178.493 176.600 -0.140 0.000 1.047 170 K CA 1.614 57.767 56.287 -0.223 0.000 0.930 170 K CB -0.209 32.025 32.500 -0.444 0.000 0.720 170 K HN 0.318 nan 8.250 nan 0.000 0.450 171 Y N 0.793 121.141 120.300 0.080 0.000 2.286 171 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 171 Y C 2.036 177.752 175.900 -0.307 0.000 1.124 171 Y CA 0.478 58.602 58.100 0.040 0.000 1.178 171 Y CB -0.505 37.991 38.460 0.060 0.000 1.010 171 Y HN -0.052 nan 8.280 nan 0.000 0.536 172 L N -0.466 120.664 121.223 -0.155 0.000 2.012 172 L HA -0.213 4.127 4.340 0.000 0.000 0.210 172 L C 2.562 179.244 176.870 -0.314 0.000 1.073 172 L CA 1.366 56.008 54.840 -0.330 0.000 0.748 172 L CB -0.410 41.445 42.059 -0.340 0.000 0.891 172 L HN 0.183 nan 8.230 nan 0.000 0.431 173 E N 0.855 120.932 120.200 -0.205 0.000 2.005 173 E HA -0.236 4.114 4.350 0.000 0.000 0.198 173 E C 2.030 178.543 176.600 -0.144 0.000 1.010 173 E CA 1.432 57.739 56.400 -0.154 0.000 0.825 173 E CB -0.176 29.461 29.700 -0.105 0.000 0.769 173 E HN 0.419 nan 8.360 nan 0.000 0.456 174 K N -0.524 119.841 120.400 -0.058 0.000 2.589 174 K HA -0.096 4.225 4.320 0.000 0.000 0.195 174 K C 1.382 177.911 176.600 -0.117 0.000 1.042 174 K CA 0.826 57.151 56.287 0.062 0.000 0.940 174 K CB -0.061 32.644 32.500 0.341 0.000 0.776 174 K HN 0.094 nan 8.250 nan 0.000 0.487 175 G N -0.109 108.334 108.800 -0.595 0.000 3.969 175 G HA2 0.075 4.035 3.960 0.000 0.000 0.291 175 G HA3 0.075 4.035 3.960 0.000 0.000 0.291 175 G C 1.214 175.760 174.900 -0.590 0.000 1.016 175 G CA 0.180 44.617 45.100 -1.105 0.000 0.819 175 G HN 0.181 nan 8.290 nan 0.000 0.493 176 K N 1.022 121.219 120.400 -0.338 0.000 2.044 176 K HA -0.259 4.061 4.320 0.000 0.000 0.224 176 K C 1.879 178.380 176.600 -0.165 0.000 1.056 176 K CA 2.299 58.461 56.287 -0.208 0.000 0.962 176 K CB -0.771 31.653 32.500 -0.127 0.000 0.730 176 K HN 0.443 nan 8.250 nan 0.000 0.453 177 E N -0.204 119.913 120.200 -0.138 0.000 1.989 177 E HA -0.055 4.295 4.350 0.000 0.000 0.214 177 E C 2.394 178.949 176.600 -0.076 0.000 0.915 177 E CA 1.870 58.220 56.400 -0.084 0.000 1.012 177 E CB -1.086 28.575 29.700 -0.064 0.000 0.865 177 E HN 0.693 nan 8.360 nan 0.000 0.577 178 T N 0.863 115.365 114.554 -0.086 0.000 2.515 178 T HA -0.319 4.031 4.350 0.000 0.000 0.246 178 T C 1.820 176.469 174.700 -0.084 0.000 1.268 178 T CA 2.153 64.211 62.100 -0.071 0.000 1.136 178 T CB -0.947 67.877 68.868 -0.074 0.000 0.847 178 T HN 0.012 nan 8.240 nan 0.000 0.442 179 L N 0.932 122.033 121.223 -0.203 0.000 2.042 179 L HA 0.091 4.432 4.340 0.000 0.000 0.210 179 L C 2.481 179.353 176.870 0.003 0.000 1.076 179 L CA 1.465 56.230 54.840 -0.125 0.000 0.749 179 L CB -0.940 40.924 42.059 -0.325 0.000 0.893 179 L HN 0.350 nan 8.230 nan 0.000 0.432 180 L N -1.770 119.437 121.223 -0.027 0.000 2.611 180 L HA 0.044 4.384 4.340 0.000 0.000 0.229 180 L C 0.172 177.113 176.870 0.118 0.000 1.137 180 L CA -0.278 54.587 54.840 0.041 0.000 0.901 180 L CB -0.470 41.581 42.059 -0.013 0.000 1.098 180 L HN 0.227 nan 8.230 nan 0.000 0.456 181 H N 0.512 119.614 119.070 0.054 0.000 2.552 181 H HA 0.474 5.031 4.556 0.000 0.000 0.311 181 H C -0.638 174.803 175.328 0.188 0.000 1.071 181 H CA -0.638 55.458 56.048 0.080 0.000 1.307 181 H CB 0.599 30.372 29.762 0.018 0.000 1.416 181 H HN -0.034 nan 8.280 nan 0.000 0.464 182 L N 3.914 124.972 121.223 -0.276 0.000 2.375 182 L HA 0.335 4.675 4.340 0.000 0.000 0.271 182 L C 0.086 176.729 176.870 -0.378 0.000 1.107 182 L CA -0.557 54.181 54.840 -0.170 0.000 0.806 182 L CB 1.065 43.162 42.059 0.063 0.000 1.146 182 L HN 0.664 nan 8.230 nan 0.000 0.447 183 E N 4.533 124.697 120.200 -0.060 0.000 2.182 183 E HA 0.392 4.742 4.350 0.000 0.000 0.258 183 E C -2.591 174.031 176.600 0.037 0.000 0.879 183 E CA -2.152 54.268 56.400 0.034 0.000 0.754 183 E CB 1.516 31.284 29.700 0.114 0.000 1.162 183 E HN 0.154 nan 8.360 nan 0.000 0.419 184 P HA 0.247 nan 4.420 nan 0.000 0.274 184 P C -2.540 174.735 177.300 -0.043 0.000 1.256 184 P CA -1.772 61.283 63.100 -0.074 0.000 0.795 184 P CB 0.224 31.940 31.700 0.027 0.000 1.038 185 P HA 0.205 nan 4.420 nan 0.000 0.276 185 P C -0.381 176.971 177.300 0.087 0.000 1.264 185 P CA -0.080 63.051 63.100 0.051 0.000 0.769 185 P CB 0.225 31.858 31.700 -0.111 0.000 0.840 186 K N 2.395 122.879 120.400 0.140 0.000 2.401 186 K HA 0.316 4.637 4.320 0.000 0.000 0.278 186 K C 0.735 177.430 176.600 0.159 0.000 1.018 186 K CA 0.466 56.838 56.287 0.141 0.000 0.981 186 K CB -0.030 32.566 32.500 0.160 0.000 0.933 186 K HN 0.466 nan 8.250 nan 0.000 0.477 187 T N 1.126 115.777 114.554 0.162 0.000 2.907 187 T HA 0.724 5.074 4.350 0.000 0.000 0.290 187 T C -0.792 174.074 174.700 0.276 0.000 1.066 187 T CA -1.045 61.140 62.100 0.142 0.000 1.012 187 T CB 1.464 70.374 68.868 0.070 0.000 1.184 187 T HN 0.826 nan 8.240 nan 0.000 0.522 188 H N -2.301 116.873 119.070 0.174 0.000 2.947 188 H HA 0.391 4.948 4.556 0.000 0.000 0.273 188 H C -2.251 173.261 175.328 0.306 0.000 1.283 188 H CA -0.854 55.304 56.048 0.183 0.000 1.490 188 H CB -0.069 29.757 29.762 0.105 0.000 1.935 188 H HN 0.547 nan 8.280 nan 0.000 0.501 189 V N 1.917 122.134 119.914 0.504 0.000 2.713 189 V HA 0.619 4.739 4.120 0.000 0.000 0.307 189 V C 0.498 176.904 176.094 0.520 0.000 1.052 189 V CA 0.145 62.770 62.300 0.543 0.000 0.967 189 V CB 1.669 33.839 31.823 0.579 0.000 1.019 189 V HN 1.022 nan 8.190 nan 0.000 0.459 190 T N -0.509 114.293 114.554 0.414 0.000 2.909 190 T HA 0.518 4.868 4.350 0.000 0.000 0.299 190 T C -1.054 173.540 174.700 -0.177 0.000 1.073 190 T CA -0.635 61.578 62.100 0.187 0.000 0.999 190 T CB 1.475 70.560 68.868 0.361 0.000 1.098 190 T HN 0.786 nan 8.240 nan 0.000 0.477 191 H N 1.299 119.938 119.070 -0.720 0.000 2.481 191 H HA 0.461 5.017 4.556 0.000 0.000 0.333 191 H C -0.761 173.996 175.328 -0.953 0.000 1.066 191 H CA -0.904 54.599 56.048 -0.909 0.000 1.209 191 H CB 0.693 29.658 29.762 -1.328 0.000 1.445 191 H HN 0.699 nan 8.280 nan 0.000 0.488 192 H N 5.830 124.867 119.070 -0.056 0.000 3.021 192 H HA 0.151 4.707 4.556 0.000 0.000 0.293 192 H C -2.904 172.358 175.328 -0.111 0.000 1.244 192 H CA -1.752 54.226 56.048 -0.116 0.000 1.596 192 H CB 1.479 31.192 29.762 -0.082 0.000 1.720 192 H HN 0.583 nan 8.280 nan 0.000 0.537 193 P HA 0.089 nan 4.420 nan 0.000 0.276 193 P C 0.482 177.758 177.300 -0.040 0.000 1.230 193 P CA -0.304 62.738 63.100 -0.097 0.000 0.776 193 P CB 1.677 33.257 31.700 -0.200 0.000 0.888 194 I N 1.724 122.282 120.570 -0.020 0.000 2.405 194 I HA -0.061 4.110 4.170 0.000 0.000 0.236 194 I C 1.708 177.823 176.117 -0.003 0.000 1.071 194 I CA 1.530 62.823 61.300 -0.011 0.000 1.398 194 I CB -0.927 37.066 38.000 -0.011 0.000 1.162 194 I HN 0.412 nan 8.210 nan 0.000 0.432 195 S N -0.340 115.367 115.700 0.011 0.000 2.748 195 S HA 0.499 4.969 4.470 0.000 0.000 0.299 195 S C 1.116 175.742 174.600 0.043 0.000 1.119 195 S CA 0.027 58.248 58.200 0.035 0.000 0.997 195 S CB 0.032 63.266 63.200 0.057 0.000 1.223 195 S HN 0.321 nan 8.310 nan 0.000 0.541 196 D N -0.899 119.558 120.400 0.095 0.000 2.178 196 D HA -0.034 4.607 4.640 0.000 0.000 0.202 196 D C 1.185 177.468 176.300 -0.029 0.000 0.974 196 D CA 1.406 55.437 54.000 0.051 0.000 0.841 196 D CB -0.773 nan 40.800 nan 0.000 0.953 196 D HN 0.761 nan 8.370 nan 0.000 0.478 197 H N -0.526 118.545 119.070 0.001 0.000 2.528 197 H HA 0.449 5.006 4.556 0.000 0.000 0.282 197 H C -0.709 174.623 175.328 0.006 0.000 1.097 197 H CA 0.185 56.238 56.048 0.008 0.000 1.121 197 H CB 0.414 30.182 29.762 0.009 0.000 1.590 197 H HN 0.679 nan 8.280 nan 0.000 0.553 198 E N -0.899 119.352 120.200 0.085 0.000 2.400 198 E HA 0.698 5.048 4.350 0.000 0.000 0.285 198 E C -1.324 175.280 176.600 0.007 0.000 1.005 198 E CA -1.069 55.352 56.400 0.035 0.000 0.816 198 E CB 1.334 31.045 29.700 0.018 0.000 1.220 198 E HN 0.093 nan 8.360 nan 0.000 0.426 199 A N 1.186 124.001 122.820 -0.009 0.000 2.437 199 A HA 0.884 5.204 4.320 0.000 0.000 0.288 199 A C -0.685 176.840 177.584 -0.099 0.000 1.201 199 A CA -0.783 51.253 52.037 -0.001 0.000 0.795 199 A CB 1.914 21.035 19.000 0.203 0.000 1.359 199 A HN 0.453 nan 8.150 nan 0.000 0.435 200 T N 1.220 115.737 114.554 -0.062 0.000 2.794 200 T HA 0.553 4.904 4.350 0.000 0.000 0.280 200 T C -0.591 173.996 174.700 -0.189 0.000 0.987 200 T CA -0.018 62.001 62.100 -0.136 0.000 0.993 200 T CB 0.282 69.106 68.868 -0.073 0.000 0.939 200 T HN 0.390 nan 8.240 nan 0.000 0.449 201 L N 3.558 124.549 121.223 -0.387 0.000 2.295 201 L HA 0.584 4.924 4.340 0.000 0.000 0.285 201 L C 0.441 177.220 176.870 -0.152 0.000 1.035 201 L CA -0.703 53.890 54.840 -0.411 0.000 0.806 201 L CB 1.389 42.971 42.059 -0.794 0.000 1.214 201 L HN 0.341 nan 8.230 nan 0.000 0.426 202 R N 2.549 123.122 120.500 0.122 0.000 2.409 202 R HA 0.345 4.685 4.340 0.000 0.000 0.313 202 R C -1.235 175.276 176.300 0.351 0.000 0.953 202 R CA -0.473 55.687 56.100 0.100 0.000 0.849 202 R CB 1.609 31.745 30.300 -0.273 0.000 1.171 202 R HN 0.656 nan 8.270 nan 0.000 0.458 203 c N 6.008 124.861 118.600 0.421 0.000 2.415 203 c HA 0.493 5.063 4.570 0.000 0.000 0.369 203 c C -0.899 173.221 174.090 0.051 0.000 1.279 203 c CA -0.517 55.932 56.329 0.200 0.000 1.886 203 c CB -0.455 41.880 42.510 -0.293 0.000 2.468 203 c HN 0.813 nan 8.230 nan 0.000 0.553 204 W N 4.151 125.416 121.300 -0.059 0.000 2.587 204 W HA 0.621 5.281 4.660 0.000 0.000 0.324 204 W C -0.201 176.255 176.519 -0.105 0.000 1.040 204 W CA -0.405 56.880 57.345 -0.100 0.000 1.222 204 W CB 1.500 30.699 29.460 -0.434 0.000 1.381 204 W HN 0.920 nan 8.180 nan 0.000 0.483 205 A N 4.692 127.676 122.820 0.273 0.000 2.319 205 A HA 0.909 5.229 4.320 0.000 0.000 0.310 205 A C -1.360 176.511 177.584 0.479 0.000 1.152 205 A CA -0.584 51.599 52.037 0.242 0.000 0.783 205 A CB 0.550 19.556 19.000 0.011 0.000 1.184 205 A HN 0.667 nan 8.150 nan 0.000 0.474 206 L N 1.287 122.750 121.223 0.400 0.000 2.354 206 L HA 0.758 5.098 4.340 0.000 0.000 0.264 206 L C 1.169 178.186 176.870 0.244 0.000 1.008 206 L CA -0.451 54.587 54.840 0.330 0.000 0.819 206 L CB 1.977 44.189 42.059 0.255 0.000 1.339 206 L HN 1.194 nan 8.230 nan 0.000 0.420 207 G N 1.311 110.157 108.800 0.076 0.000 2.203 207 G HA2 -0.303 3.658 3.960 0.000 0.000 0.263 207 G HA3 -0.303 3.658 3.960 0.000 0.000 0.263 207 G C -0.161 174.753 174.900 0.023 0.000 1.012 207 G CA 0.712 45.817 45.100 0.008 0.000 0.749 207 G HN 0.565 nan 8.290 nan 0.000 0.512 208 F N -1.558 118.423 119.950 0.052 0.000 2.380 208 F HA 0.863 5.391 4.527 0.000 0.000 0.321 208 F C -0.036 175.894 175.800 0.216 0.000 1.103 208 F CA -2.602 55.382 58.000 -0.028 0.000 1.067 208 F CB 0.857 39.668 39.000 -0.315 0.000 1.265 208 F HN 0.185 nan 8.300 nan 0.000 0.517 209 Y N 1.763 122.232 120.300 0.282 0.000 2.558 209 Y HA 0.405 4.955 4.550 0.000 0.000 0.333 209 Y C -2.742 173.414 175.900 0.426 0.000 1.125 209 Y CA -2.406 55.906 58.100 0.352 0.000 1.039 209 Y CB 1.963 40.521 38.460 0.163 0.000 1.331 209 Y HN 0.568 nan 8.280 nan 0.000 0.456 210 P HA -0.022 nan 4.420 nan 0.000 0.282 210 P C -0.109 177.152 177.300 -0.065 0.000 1.273 210 P CA 1.115 63.705 63.100 -0.850 0.000 0.809 210 P CB 0.534 31.873 31.700 -0.602 0.000 1.246 211 A N -1.565 121.060 122.820 -0.326 0.000 2.123 211 A HA -0.013 4.307 4.320 0.000 0.000 0.214 211 A C 1.152 178.703 177.584 -0.056 0.000 1.152 211 A CA 0.579 52.377 52.037 -0.399 0.000 0.728 211 A CB -0.857 17.313 19.000 -1.384 0.000 0.814 211 A HN 0.561 nan 8.150 nan 0.000 0.464 212 E N 0.253 120.369 120.200 -0.139 0.000 2.415 212 E HA 0.422 4.772 4.350 0.000 0.000 0.263 212 E C -0.621 175.916 176.600 -0.104 0.000 0.995 212 E CA 0.377 56.692 56.400 -0.141 0.000 0.915 212 E CB 0.058 29.642 29.700 -0.194 0.000 0.951 212 E HN 0.403 nan 8.360 nan 0.000 0.449 213 I N 2.589 123.092 120.570 -0.112 0.000 3.093 213 I HA 0.455 4.625 4.170 0.000 0.000 0.308 213 I C -1.385 174.639 176.117 -0.156 0.000 1.303 213 I CA -0.317 60.875 61.300 -0.179 0.000 0.975 213 I CB 2.341 40.073 38.000 -0.445 0.000 1.286 213 I HN 0.528 nan 8.210 nan 0.000 0.459 214 T N 5.476 119.938 114.554 -0.153 0.000 2.991 214 T HA 0.551 4.902 4.350 0.000 0.000 0.303 214 T C -1.076 173.555 174.700 -0.116 0.000 1.015 214 T CA -0.435 61.597 62.100 -0.114 0.000 1.007 214 T CB 1.243 70.058 68.868 -0.089 0.000 1.034 214 T HN 0.298 nan 8.240 nan 0.000 0.446 215 L N 3.065 124.222 121.223 -0.109 0.000 2.333 215 L HA 0.756 5.096 4.340 0.000 0.000 0.280 215 L C -0.254 176.551 176.870 -0.108 0.000 1.004 215 L CA -0.695 54.064 54.840 -0.136 0.000 0.820 215 L CB 1.988 43.962 42.059 -0.141 0.000 1.247 215 L HN 0.661 nan 8.230 nan 0.000 0.416 216 T N 0.130 114.608 114.554 -0.127 0.000 2.952 216 T HA 0.325 4.675 4.350 0.000 0.000 0.305 216 T C -1.331 173.348 174.700 -0.035 0.000 1.064 216 T CA -0.529 61.553 62.100 -0.030 0.000 1.008 216 T CB 1.279 70.155 68.868 0.013 0.000 1.078 216 T HN 0.380 nan 8.240 nan 0.000 0.459 217 W N 3.834 125.216 121.300 0.138 0.000 2.278 217 W HA 0.433 5.094 4.660 0.001 0.000 0.317 217 W C 0.277 176.912 176.519 0.193 0.000 1.030 217 W CA -0.687 56.762 57.345 0.172 0.000 1.334 217 W CB 0.939 30.468 29.460 0.114 0.000 1.215 217 W HN 0.577 nan 8.180 nan 0.000 0.405 218 Q N 2.377 122.507 119.800 0.550 0.000 2.394 218 Q HA 0.423 4.763 4.340 0.000 0.000 0.273 218 Q C -0.889 175.314 176.000 0.337 0.000 1.089 218 Q CA -1.278 54.734 55.803 0.349 0.000 0.812 218 Q CB 2.255 31.086 28.738 0.155 0.000 1.353 218 Q HN 0.560 nan 8.270 nan 0.000 0.438 219 Q N 1.179 121.071 119.800 0.153 0.000 2.290 219 Q HA 0.194 4.534 4.340 0.000 0.000 0.259 219 Q C -0.710 175.240 176.000 -0.083 0.000 0.941 219 Q CA -0.631 55.093 55.803 -0.131 0.000 0.912 219 Q CB 1.007 29.398 28.738 -0.578 0.000 1.244 219 Q HN 0.683 nan 8.270 nan 0.000 0.441 220 D N 2.211 122.570 120.400 -0.069 0.000 2.916 220 D HA -0.289 4.351 4.640 0.000 0.000 0.211 220 D C 0.626 176.919 176.300 -0.011 0.000 1.260 220 D CA 1.475 55.455 54.000 -0.033 0.000 0.711 220 D CB -1.566 39.189 40.800 -0.074 0.000 0.915 220 D HN 1.134 nan 8.370 nan 0.000 0.391 221 G N 1.666 110.477 108.800 0.019 0.000 3.355 221 G HA2 -0.249 3.711 3.960 0.000 0.000 0.247 221 G HA3 -0.249 3.711 3.960 0.000 0.000 0.247 221 G C 0.033 174.932 174.900 -0.000 0.000 1.818 221 G CA 0.537 45.642 45.100 0.009 0.000 1.309 221 G HN 0.832 nan 8.290 nan 0.000 0.546 222 E N 1.206 121.405 120.200 -0.003 0.000 2.552 222 E HA 0.399 4.749 4.350 0.000 0.000 0.269 222 E C 0.938 177.544 176.600 0.011 0.000 1.287 222 E CA 0.464 56.863 56.400 -0.001 0.000 1.120 222 E CB -0.190 29.511 29.700 0.003 0.000 1.010 222 E HN 1.257 nan 8.360 nan 0.000 0.489 223 G N -2.646 106.163 108.800 0.014 0.000 2.887 223 G HA2 0.490 4.450 3.960 0.000 0.000 0.277 223 G HA3 0.490 4.450 3.960 0.000 0.000 0.277 223 G C -0.489 174.453 174.900 0.070 0.000 1.346 223 G CA -0.377 44.743 45.100 0.033 0.000 1.058 223 G HN 1.165 nan 8.290 nan 0.000 0.535 224 H N -1.639 117.484 119.070 0.088 0.000 1.787 224 H HA 0.021 4.577 4.556 0.000 0.000 0.291 224 H C 0.846 176.241 175.328 0.112 0.000 0.727 224 H CA 0.870 56.983 56.048 0.108 0.000 0.990 224 H CB -1.766 nan 29.762 nan 0.000 1.419 224 H HN 0.715 nan 8.280 nan 0.000 0.230 225 T N 2.908 117.553 114.554 0.152 0.000 2.904 225 T HA 0.157 4.507 4.350 0.000 0.000 0.290 225 T C 1.740 176.485 174.700 0.075 0.000 1.018 225 T CA 0.182 62.355 62.100 0.122 0.000 1.075 225 T CB 1.192 70.151 68.868 0.153 0.000 0.986 225 T HN 0.872 nan 8.240 nan 0.000 0.523 226 Q N 0.966 120.799 119.800 0.054 0.000 2.419 226 Q HA -0.270 4.070 4.340 0.000 0.000 0.218 226 Q C -0.483 175.530 176.000 0.022 0.000 1.004 226 Q CA 2.108 57.930 55.803 0.032 0.000 0.957 226 Q CB -0.159 28.593 28.738 0.024 0.000 0.941 226 Q HN 0.790 nan 8.270 nan 0.000 0.430 227 D N -1.395 119.018 120.400 0.021 0.000 2.318 227 D HA 0.183 4.823 4.640 0.000 0.000 0.233 227 D C -1.388 174.932 176.300 0.033 0.000 1.348 227 D CA -0.357 53.652 54.000 0.015 0.000 0.983 227 D CB 0.833 41.624 40.800 -0.014 0.000 1.416 227 D HN -0.152 nan 8.370 nan 0.000 0.558 228 T N 1.137 115.735 114.554 0.073 0.000 2.791 228 T HA 0.346 4.696 4.350 0.000 0.000 0.288 228 T C -0.414 174.352 174.700 0.110 0.000 0.999 228 T CA -0.665 61.515 62.100 0.134 0.000 0.952 228 T CB 1.651 70.643 68.868 0.206 0.000 0.938 228 T HN 0.396 nan 8.240 nan 0.000 0.444 229 E N 3.217 123.499 120.200 0.137 0.000 2.229 229 E HA 0.430 4.780 4.350 0.000 0.000 0.283 229 E C -1.276 175.396 176.600 0.121 0.000 1.030 229 E CA -0.689 55.781 56.400 0.117 0.000 0.836 229 E CB 0.631 30.434 29.700 0.172 0.000 1.068 229 E HN 0.349 nan 8.360 nan 0.000 0.401 230 L N 6.662 127.858 121.223 -0.045 0.000 2.457 230 L HA 0.244 4.584 4.340 0.000 0.000 0.266 230 L C -0.810 175.868 176.870 -0.320 0.000 0.979 230 L CA -0.799 53.960 54.840 -0.135 0.000 0.857 230 L CB 1.547 43.577 42.059 -0.050 0.000 1.213 230 L HN 0.424 nan 8.230 nan 0.000 0.418 231 V N 1.444 120.964 119.914 -0.657 0.000 2.924 231 V HA 0.377 4.497 4.120 0.000 0.000 0.305 231 V C 0.463 176.329 176.094 -0.380 0.000 1.073 231 V CA -0.611 61.306 62.300 -0.639 0.000 1.098 231 V CB 1.129 32.332 31.823 -1.033 0.000 1.000 231 V HN 0.914 nan 8.190 nan 0.000 0.484 232 E N 2.337 122.378 120.200 -0.265 0.000 2.415 232 E HA 0.070 4.420 4.350 0.000 0.000 0.263 232 E C 0.034 176.554 176.600 -0.134 0.000 0.995 232 E CA -0.256 56.046 56.400 -0.163 0.000 0.915 232 E CB 0.482 30.109 29.700 -0.122 0.000 0.951 232 E HN 0.917 nan 8.360 nan 0.000 0.449 233 T N 5.298 119.804 114.554 -0.080 0.000 2.923 233 T HA -0.016 4.334 4.350 0.000 0.000 0.304 233 T C 0.318 175.037 174.700 0.031 0.000 1.044 233 T CA 0.372 62.475 62.100 0.006 0.000 1.141 233 T CB 0.159 69.034 68.868 0.011 0.000 1.023 233 T HN 0.500 nan 8.240 nan 0.000 0.533 234 R N 3.135 123.699 120.500 0.108 0.000 2.912 234 R HA 0.646 4.987 4.340 0.000 0.000 0.262 234 R C -3.288 173.157 176.300 0.242 0.000 1.057 234 R CA -2.400 53.781 56.100 0.136 0.000 0.981 234 R CB 1.416 31.748 30.300 0.053 0.000 1.201 234 R HN 0.292 nan 8.270 nan 0.000 0.484 235 P HA 0.194 nan 4.420 nan 0.000 0.294 235 P C -0.199 177.045 177.300 -0.093 0.000 1.294 235 P CA -0.336 62.748 63.100 -0.027 0.000 0.827 235 P CB 1.995 33.703 31.700 0.013 0.000 0.992 236 A N 3.346 126.046 122.820 -0.200 0.000 1.929 236 A HA 0.261 4.581 4.320 0.000 0.000 0.216 236 A C 1.612 179.140 177.584 -0.092 0.000 1.176 236 A CA 1.754 53.723 52.037 -0.112 0.000 0.628 236 A CB -1.351 17.568 19.000 -0.135 0.000 0.816 236 A HN 0.701 nan 8.150 nan 0.000 0.444 237 G N -0.777 107.941 108.800 -0.138 0.000 2.205 237 G HA2 -0.172 3.788 3.960 0.000 0.000 0.180 237 G HA3 -0.172 3.788 3.960 0.000 0.000 0.180 237 G C 0.164 175.007 174.900 -0.096 0.000 1.004 237 G CA 0.834 45.878 45.100 -0.093 0.000 0.670 237 G HN 0.736 nan 8.290 nan 0.000 0.496 238 D N -0.975 119.347 120.400 -0.130 0.000 2.500 238 D HA 0.463 5.103 4.640 0.000 0.000 0.217 238 D C 1.688 177.914 176.300 -0.124 0.000 1.159 238 D CA 0.848 54.785 54.000 -0.103 0.000 0.828 238 D CB 0.043 40.794 40.800 -0.081 0.000 1.039 238 D HN 1.468 nan 8.370 nan 0.000 0.512 239 G N -0.009 108.672 108.800 -0.198 0.000 2.480 239 G HA2 -0.164 3.797 3.960 0.000 0.000 0.193 239 G HA3 -0.164 3.797 3.960 0.000 0.000 0.193 239 G C 0.509 175.230 174.900 -0.298 0.000 1.004 239 G CA 0.122 45.111 45.100 -0.185 0.000 0.696 239 G HN 0.723 nan 8.290 nan 0.000 0.478 240 T N -0.824 113.502 114.554 -0.381 0.000 2.897 240 T HA 0.804 5.154 4.350 0.000 0.000 0.278 240 T C 0.027 174.135 174.700 -0.987 0.000 0.981 240 T CA -0.584 61.236 62.100 -0.465 0.000 0.973 240 T CB 1.926 70.659 68.868 -0.226 0.000 1.092 240 T HN 0.331 nan 8.240 nan 0.000 0.543 241 F N -0.504 119.139 119.950 -0.512 0.000 2.661 241 F HA 0.675 5.202 4.527 0.000 0.000 0.347 241 F C 0.495 175.831 175.800 -0.774 0.000 1.086 241 F CA -1.079 56.523 58.000 -0.663 0.000 1.016 241 F CB 1.942 40.508 39.000 -0.723 0.000 1.368 241 F HN 0.556 nan 8.300 nan 0.000 0.505 242 Q N 0.515 120.237 119.800 -0.130 0.000 2.456 242 Q HA 0.600 4.941 4.340 0.000 0.000 0.284 242 Q C -1.511 174.696 176.000 0.345 0.000 1.061 242 Q CA -1.262 54.658 55.803 0.195 0.000 0.799 242 Q CB 3.828 32.691 28.738 0.208 0.000 1.445 242 Q HN 0.522 nan 8.270 nan 0.000 0.411 243 K N 1.341 121.975 120.400 0.389 0.000 2.639 243 K HA 0.453 4.773 4.320 0.000 0.000 0.279 243 K C -2.152 174.526 176.600 0.130 0.000 0.976 243 K CA -0.558 55.825 56.287 0.162 0.000 0.861 243 K CB 1.875 34.496 32.500 0.202 0.000 1.436 243 K HN 0.783 nan 8.250 nan 0.000 0.400 244 W N 0.988 122.178 121.300 -0.182 0.000 3.363 244 W HA 0.758 5.418 4.660 0.000 0.000 0.306 244 W C -2.116 174.276 176.519 -0.212 0.000 1.253 244 W CA -0.986 56.163 57.345 -0.327 0.000 1.195 244 W CB 1.157 30.132 29.460 -0.809 0.000 1.366 244 W HN 0.690 nan 8.180 nan 0.000 0.551 245 A N 1.889 124.965 122.820 0.426 0.000 2.355 245 A HA 0.909 5.229 4.320 0.000 0.000 0.317 245 A C -1.106 176.853 177.584 0.625 0.000 1.094 245 A CA -0.485 51.829 52.037 0.460 0.000 0.764 245 A CB 1.353 20.476 19.000 0.205 0.000 1.230 245 A HN 1.288 nan 8.150 nan 0.000 0.448 246 A N 1.123 124.263 122.820 0.534 0.000 2.374 246 A HA 0.855 5.175 4.320 0.000 0.000 0.317 246 A C -1.033 176.582 177.584 0.053 0.000 1.094 246 A CA -0.692 51.479 52.037 0.224 0.000 0.765 246 A CB 1.682 20.713 19.000 0.051 0.000 1.268 246 A HN 1.896 nan 8.150 nan 0.000 0.438 247 V N 1.744 121.480 119.914 -0.297 0.000 3.012 247 V HA 0.552 4.672 4.120 0.000 0.000 0.307 247 V C -1.205 174.616 176.094 -0.455 0.000 1.166 247 V CA -0.449 61.604 62.300 -0.412 0.000 0.974 247 V CB 2.283 33.667 31.823 -0.731 0.000 1.040 247 V HN 0.820 nan 8.190 nan 0.000 0.428 248 V N 6.414 126.131 119.914 -0.328 0.000 2.394 248 V HA 0.591 4.711 4.120 0.000 0.000 0.282 248 V C -0.148 175.748 176.094 -0.330 0.000 1.031 248 V CA -0.139 61.992 62.300 -0.281 0.000 0.881 248 V CB 1.719 33.452 31.823 -0.150 0.000 0.982 248 V HN 0.654 nan 8.190 nan 0.000 0.451 249 V N 7.541 127.243 119.914 -0.353 0.000 2.960 249 V HA 0.548 4.669 4.120 0.000 0.000 0.315 249 V C -2.509 173.521 176.094 -0.106 0.000 1.087 249 V CA -2.235 59.875 62.300 -0.317 0.000 0.982 249 V CB 2.738 34.205 31.823 -0.593 0.000 1.039 249 V HN 0.717 nan 8.190 nan 0.000 0.437 250 P HA 0.293 nan 4.420 nan 0.000 0.286 250 P C -0.536 176.803 177.300 0.065 0.000 1.269 250 P CA -0.372 62.762 63.100 0.057 0.000 0.787 250 P CB 0.657 32.409 31.700 0.087 0.000 0.920 251 S N 1.808 117.550 115.700 0.069 0.000 2.559 251 S HA 0.293 4.763 4.470 0.000 0.000 0.282 251 S C 1.579 176.234 174.600 0.093 0.000 1.336 251 S CA 0.572 58.820 58.200 0.080 0.000 1.037 251 S CB -0.545 62.687 63.200 0.054 0.000 0.853 251 S HN 0.940 nan 8.310 nan 0.000 0.523 252 G N 1.371 110.245 108.800 0.123 0.000 2.579 252 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 252 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 252 G C 0.575 175.551 174.900 0.126 0.000 1.201 252 G CA 0.260 45.430 45.100 0.116 0.000 0.710 252 G HN 0.695 nan 8.290 nan 0.000 0.516 253 E N 1.213 121.491 120.200 0.130 0.000 2.516 253 E HA 0.140 4.491 4.350 0.000 0.000 0.199 253 E C 1.805 178.551 176.600 0.244 0.000 1.069 253 E CA 0.573 57.070 56.400 0.161 0.000 0.876 253 E CB -0.083 29.731 29.700 0.190 0.000 0.843 253 E HN 0.627 nan 8.360 nan 0.000 0.530 254 E N 0.992 121.321 120.200 0.215 0.000 2.301 254 E HA -0.237 4.114 4.350 0.000 0.000 0.202 254 E C 1.592 178.383 176.600 0.318 0.000 1.017 254 E CA 1.239 57.780 56.400 0.236 0.000 0.831 254 E CB 0.008 29.890 29.700 0.303 0.000 0.742 254 E HN 0.319 nan 8.360 nan 0.000 0.491 255 Q N -1.566 118.371 119.800 0.229 0.000 2.247 255 Q HA 0.332 4.672 4.340 0.000 0.000 0.211 255 Q C 1.620 177.681 176.000 0.102 0.000 0.861 255 Q CA 0.756 56.667 55.803 0.181 0.000 0.949 255 Q CB 0.043 28.847 28.738 0.110 0.000 1.115 255 Q HN 0.212 nan 8.270 nan 0.000 0.507 256 A N 0.291 123.120 122.820 0.015 0.000 2.121 256 A HA -0.018 4.302 4.320 0.000 0.000 0.218 256 A C 0.041 177.425 177.584 -0.332 0.000 1.154 256 A CA 0.497 52.407 52.037 -0.212 0.000 0.679 256 A CB -0.385 18.389 19.000 -0.377 0.000 0.795 256 A HN 0.274 nan 8.150 nan 0.000 0.458 257 Y N 0.418 120.781 120.300 0.104 0.000 2.323 257 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 257 Y C 0.457 176.584 175.900 0.378 0.000 1.092 257 Y CA -0.246 57.966 58.100 0.186 0.000 1.150 257 Y CB 1.443 39.901 38.460 -0.004 0.000 1.200 257 Y HN 0.082 nan 8.280 nan 0.000 0.472 258 T N -0.392 114.547 114.554 0.642 0.000 2.893 258 T HA 0.441 4.791 4.350 0.000 0.000 0.293 258 T C -1.129 173.788 174.700 0.362 0.000 1.027 258 T CA -0.868 61.506 62.100 0.457 0.000 0.988 258 T CB 1.230 70.231 68.868 0.222 0.000 1.043 258 T HN 0.791 nan 8.240 nan 0.000 0.461 259 c N 3.452 121.904 118.600 -0.246 0.000 2.303 259 c HA 0.710 5.280 4.570 0.000 0.000 0.326 259 c C -0.678 173.089 174.090 -0.539 0.000 1.285 259 c CA -0.375 55.505 56.329 -0.749 0.000 1.675 259 c CB -1.133 40.435 42.510 -1.571 0.000 2.289 259 c HN 1.004 nan 8.230 nan 0.000 0.512 260 H N 3.026 121.943 119.070 -0.256 0.000 2.467 260 H HA 0.609 5.165 4.556 0.000 0.000 0.326 260 H C -0.322 174.907 175.328 -0.166 0.000 1.094 260 H CA -0.321 55.638 56.048 -0.149 0.000 1.253 260 H CB 1.478 31.189 29.762 -0.084 0.000 1.439 260 H HN 0.522 nan 8.280 nan 0.000 0.479 261 V N 4.038 123.902 119.914 -0.082 0.000 2.409 261 V HA 0.265 4.385 4.120 0.000 0.000 0.291 261 V C -0.303 175.760 176.094 -0.052 0.000 1.020 261 V CA -0.801 61.443 62.300 -0.094 0.000 0.848 261 V CB 1.391 33.141 31.823 -0.122 0.000 0.990 261 V HN 0.748 nan 8.190 nan 0.000 0.430 262 Q N 3.162 122.926 119.800 -0.060 0.000 2.293 262 Q HA 0.683 5.023 4.340 0.000 0.000 0.261 262 Q C -1.088 174.891 176.000 -0.034 0.000 0.960 262 Q CA -0.599 55.179 55.803 -0.042 0.000 0.882 262 Q CB 2.282 30.987 28.738 -0.054 0.000 1.275 262 Q HN 0.858 nan 8.270 nan 0.000 0.445 263 H N 0.109 119.114 119.070 -0.107 0.000 3.151 263 H HA 0.022 4.578 4.556 0.000 0.000 0.333 263 H C -0.067 175.227 175.328 -0.056 0.000 1.093 263 H CA -0.225 55.757 56.048 -0.110 0.000 1.342 263 H CB 1.287 30.959 29.762 -0.150 0.000 1.983 263 H HN 0.774 nan 8.280 nan 0.000 0.503 264 E N 2.647 122.549 120.200 -0.498 0.000 2.233 264 E HA -0.144 4.206 4.350 0.000 0.000 0.199 264 E C 1.368 178.005 176.600 0.061 0.000 1.004 264 E CA 1.437 57.720 56.400 -0.195 0.000 0.819 264 E CB -0.142 29.403 29.700 -0.259 0.000 0.738 264 E HN 0.773 nan 8.360 nan 0.000 0.478 265 G N 0.145 109.182 108.800 0.395 0.000 3.181 265 G HA2 0.130 4.090 3.960 0.000 0.000 0.219 265 G HA3 0.130 4.090 3.960 0.000 0.000 0.219 265 G C 0.269 175.275 174.900 0.177 0.000 1.182 265 G CA -0.296 44.973 45.100 0.283 0.000 0.791 265 G HN 0.022 nan 8.290 nan 0.000 0.537 266 L N 1.417 122.732 121.223 0.154 0.000 2.287 266 L HA 0.292 4.633 4.340 0.000 0.000 0.287 266 L C -0.875 176.027 176.870 0.054 0.000 1.022 266 L CA -1.961 52.931 54.840 0.086 0.000 0.814 266 L CB 2.261 44.363 42.059 0.072 0.000 1.217 266 L HN -0.055 nan 8.230 nan 0.000 0.420 267 P HA -0.166 nan 4.420 nan 0.000 0.216 267 P C -0.259 177.055 177.300 0.023 0.000 1.150 267 P CA 1.416 64.535 63.100 0.032 0.000 0.843 267 P CB 0.379 32.097 31.700 0.030 0.000 0.787 268 E N -1.686 118.528 120.200 0.024 0.000 2.430 268 E HA 0.522 4.872 4.350 0.000 0.000 0.279 268 E C -3.110 173.501 176.600 0.019 0.000 1.003 268 E CA -2.922 53.489 56.400 0.018 0.000 0.801 268 E CB 0.231 29.941 29.700 0.017 0.000 1.313 268 E HN -0.214 nan 8.360 nan 0.000 0.459 269 P HA -0.034 nan 4.420 nan 0.000 0.267 269 P C -0.895 176.410 177.300 0.008 0.000 1.195 269 P CA -0.021 63.090 63.100 0.019 0.000 0.773 269 P CB 0.426 32.151 31.700 0.042 0.000 0.837 270 V N 2.751 122.655 119.914 -0.017 0.000 2.555 270 V HA 0.372 4.492 4.120 0.000 0.000 0.302 270 V C 0.163 176.180 176.094 -0.127 0.000 1.038 270 V CA -0.220 62.052 62.300 -0.047 0.000 0.887 270 V CB 2.095 33.895 31.823 -0.038 0.000 0.991 270 V HN 0.504 nan 8.190 nan 0.000 0.434 271 T N 6.192 120.655 114.554 -0.151 0.000 2.855 271 T HA 0.689 5.039 4.350 0.000 0.000 0.281 271 T C -0.688 173.910 174.700 -0.169 0.000 1.007 271 T CA -0.422 61.501 62.100 -0.295 0.000 1.009 271 T CB 1.072 69.761 68.868 -0.299 0.000 0.983 271 T HN 0.281 nan 8.240 nan 0.000 0.455 272 L N 2.325 123.440 121.223 -0.180 0.000 2.354 272 L HA 0.696 5.036 4.340 0.000 0.000 0.264 272 L C -0.067 176.848 176.870 0.075 0.000 1.008 272 L CA -0.969 53.852 54.840 -0.032 0.000 0.819 272 L CB 2.496 44.545 42.059 -0.016 0.000 1.339 272 L HN 0.514 nan 8.230 nan 0.000 0.420 273 R N -0.169 120.427 120.500 0.160 0.000 2.774 273 R HA 0.356 4.697 4.340 0.000 0.000 0.272 273 R C -1.298 175.189 176.300 0.312 0.000 1.000 273 R CA -0.590 55.662 56.100 0.254 0.000 0.906 273 R CB 2.737 33.126 30.300 0.149 0.000 1.227 273 R HN 0.532 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.399 121.300 0.165 0.000 2.388 274 W HA 0.000 4.660 4.660 0.001 0.000 0.303 274 W CA 0.000 57.411 57.345 0.110 0.000 1.226 274 W CB 0.000 29.480 29.460 0.033 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535