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 3img_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPX XXXXXXXXXX XXXXPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 I N 3.381 123.940 120.570 -0.018 0.000 2.395 3 I HA 0.388 4.549 4.170 -0.015 0.000 0.289 3 I C -1.660 174.453 176.117 -0.007 0.000 1.023 3 I CA -1.603 59.677 61.300 -0.032 0.000 1.350 3 I CB 1.133 39.108 38.000 -0.042 0.000 1.409 3 I HN 0.497 nan 8.210 nan 0.000 0.507 4 P HA 0.081 nan 4.420 nan 0.000 0.269 4 P C -0.673 176.682 177.300 0.091 0.000 1.217 4 P CA -0.437 62.692 63.100 0.048 0.000 0.783 4 P CB 0.375 32.104 31.700 0.048 0.000 0.898 5 A N 1.727 124.608 122.820 0.102 0.000 2.546 5 A HA 0.301 4.612 4.320 -0.015 0.000 0.243 5 A C -0.540 177.063 177.584 0.032 0.000 1.063 5 A CA 0.378 52.430 52.037 0.025 0.000 0.757 5 A CB -0.923 18.060 19.000 -0.027 0.000 0.991 5 A HN 0.503 nan 8.150 nan 0.000 0.503 6 F N 4.182 124.003 119.950 -0.216 0.000 2.579 6 F HA 0.427 4.946 4.527 -0.014 0.000 0.325 6 F C -0.772 174.899 175.800 -0.215 0.000 1.162 6 F CA -0.646 57.240 58.000 -0.189 0.000 0.946 6 F CB 1.412 40.408 39.000 -0.007 0.000 1.211 6 F HN 0.635 nan 8.300 nan 0.000 0.447 7 H N 6.166 124.839 119.070 -0.660 0.000 2.641 7 H HA 0.330 4.877 4.556 -0.014 0.000 0.295 7 H C -2.575 172.244 175.328 -0.847 0.000 1.070 7 H CA -2.492 53.222 56.048 -0.556 0.000 1.257 7 H CB 0.714 30.302 29.762 -0.290 0.000 1.393 7 H HN 0.355 nan 8.280 nan 0.000 0.464 8 P HA 0.009 nan 4.420 nan 0.000 0.266 8 P C 1.147 178.357 177.300 -0.151 0.000 1.195 8 P CA 1.019 63.938 63.100 -0.301 0.000 0.768 8 P CB 0.627 32.325 31.700 -0.003 0.000 0.838 9 G N 1.031 109.788 108.800 -0.072 0.000 2.184 9 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.264 9 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.264 9 G C -0.081 174.787 174.900 -0.052 0.000 0.975 9 G CA -0.020 45.059 45.100 -0.035 0.000 0.642 9 G HN 0.584 nan 8.290 nan 0.000 0.536 10 E N -0.997 119.146 120.200 -0.095 0.000 2.299 10 E HA 0.610 4.951 4.350 -0.015 0.000 0.265 10 E C -0.638 175.929 176.600 -0.056 0.000 0.911 10 E CA -1.308 55.050 56.400 -0.070 0.000 0.789 10 E CB 1.970 31.631 29.700 -0.065 0.000 1.246 10 E HN 0.127 nan 8.360 nan 0.000 0.427 11 L N 2.724 123.929 121.223 -0.029 0.000 2.385 11 L HA 0.131 4.462 4.340 -0.015 0.000 0.281 11 L C -0.733 176.110 176.870 -0.044 0.000 1.106 11 L CA 0.187 55.020 54.840 -0.012 0.000 0.856 11 L CB -0.295 41.758 42.059 -0.009 0.000 1.186 11 L HN 0.353 nan 8.230 nan 0.000 0.453 12 N N 4.893 123.573 118.700 -0.033 0.000 2.426 12 N HA 0.281 5.012 4.740 -0.015 0.000 0.257 12 N C -1.131 174.193 175.510 -0.309 0.000 1.002 12 N CA -0.446 52.502 53.050 -0.170 0.000 0.942 12 N CB 1.970 40.449 38.487 -0.015 0.000 1.112 12 N HN 0.322 nan 8.380 nan 0.000 0.499 13 V N 3.613 123.271 119.914 -0.427 0.000 2.394 13 V HA 0.389 4.500 4.120 -0.015 0.000 0.282 13 V C -0.885 174.922 176.094 -0.479 0.000 1.031 13 V CA -0.552 61.569 62.300 -0.299 0.000 0.881 13 V CB 0.082 31.834 31.823 -0.118 0.000 0.982 13 V HN 0.484 nan 8.190 nan 0.000 0.451 14 Y N 1.781 122.164 120.300 0.139 0.000 2.425 14 Y HA 0.439 4.981 4.550 -0.013 0.000 0.344 14 Y C 1.041 177.083 175.900 0.238 0.000 0.969 14 Y CA -0.664 57.532 58.100 0.161 0.000 1.052 14 Y CB 2.458 41.004 38.460 0.144 0.000 1.215 14 Y HN 0.503 nan 8.280 nan 0.000 0.451 15 S N 0.890 116.780 115.700 0.317 0.000 2.506 15 S HA 0.286 4.746 4.470 -0.015 0.000 0.219 15 S C 0.634 175.402 174.600 0.280 0.000 1.031 15 S CA 0.041 58.372 58.200 0.218 0.000 0.911 15 S CB 0.347 63.608 63.200 0.101 0.000 0.812 15 S HN 0.663 nan 8.310 nan 0.000 0.497 16 A N 2.641 125.629 122.820 0.281 0.000 2.309 16 A HA 0.547 4.858 4.320 -0.015 0.000 0.290 16 A C -1.695 176.011 177.584 0.202 0.000 1.206 16 A CA -1.520 50.635 52.037 0.195 0.000 0.850 16 A CB 0.316 19.380 19.000 0.107 0.000 1.118 16 A HN 0.041 nan 8.150 nan 0.000 0.523 17 P HA -0.193 nan 4.420 nan 0.000 0.216 17 P C 1.742 178.929 177.300 -0.187 0.000 1.154 17 P CA 2.117 65.197 63.100 -0.032 0.000 0.865 17 P CB 0.207 31.928 31.700 0.036 0.000 0.789 18 G N -0.507 108.233 108.800 -0.099 0.000 2.422 18 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.218 18 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.218 18 G C 1.229 176.028 174.900 -0.168 0.000 1.146 18 G CA 0.920 45.947 45.100 -0.121 0.000 0.769 18 G HN 0.186 nan 8.290 nan 0.000 0.547 19 D N -0.116 120.192 120.400 -0.153 0.000 2.097 19 D HA -0.092 4.538 4.640 -0.015 0.000 0.197 19 D C 2.593 178.594 176.300 -0.497 0.000 0.984 19 D CA 0.836 54.695 54.000 -0.234 0.000 0.826 19 D CB -0.669 40.083 40.800 -0.080 0.000 0.973 19 D HN 0.125 nan 8.370 nan 0.000 0.460 20 V N 0.731 120.322 119.914 -0.538 0.000 2.427 20 V HA -0.187 3.924 4.120 -0.015 0.000 0.248 20 V C 2.156 177.952 176.094 -0.497 0.000 1.051 20 V CA 2.007 63.915 62.300 -0.653 0.000 1.048 20 V CB -0.475 30.921 31.823 -0.711 0.000 0.666 20 V HN 0.185 nan 8.190 nan 0.000 0.456 21 A N -0.343 122.227 122.820 -0.417 0.000 1.883 21 A HA -0.251 4.060 4.320 -0.015 0.000 0.217 21 A C 1.971 179.402 177.584 -0.255 0.000 1.186 21 A CA 2.156 54.014 52.037 -0.300 0.000 0.624 21 A CB -0.760 18.098 19.000 -0.238 0.000 0.822 21 A HN 0.608 nan 8.150 nan 0.000 0.444 22 D N -0.449 119.800 120.400 -0.252 0.000 2.117 22 D HA -0.080 4.551 4.640 -0.015 0.000 0.198 22 D C 2.092 178.249 176.300 -0.239 0.000 0.982 22 D CA 1.397 55.273 54.000 -0.207 0.000 0.828 22 D CB -0.444 40.253 40.800 -0.171 0.000 0.967 22 D HN 0.206 nan 8.370 nan 0.000 0.464 23 V N 0.618 120.329 119.914 -0.338 0.000 2.358 23 V HA -0.199 3.912 4.120 -0.015 0.000 0.246 23 V C 2.575 178.454 176.094 -0.359 0.000 1.047 23 V CA 1.796 63.872 62.300 -0.373 0.000 1.035 23 V CB -0.491 31.019 31.823 -0.522 0.000 0.658 23 V HN 0.195 nan 8.190 nan 0.000 0.452 24 S N -0.217 115.285 115.700 -0.331 0.000 2.356 24 S HA -0.263 4.198 4.470 -0.015 0.000 0.223 24 S C 2.220 176.698 174.600 -0.203 0.000 1.032 24 S CA 1.975 60.017 58.200 -0.264 0.000 1.005 24 S CB -0.313 62.748 63.200 -0.231 0.000 0.867 24 S HN 0.547 nan 8.310 nan 0.000 0.449 25 R N 0.607 120.998 120.500 -0.182 0.000 2.094 25 R HA -0.101 4.230 4.340 -0.015 0.000 0.239 25 R C 2.439 178.662 176.300 -0.129 0.000 1.137 25 R CA 1.665 57.683 56.100 -0.137 0.000 0.943 25 R CB -0.865 29.361 30.300 -0.123 0.000 0.850 25 R HN 0.474 nan 8.270 nan 0.000 0.433 26 A N 0.936 123.669 122.820 -0.146 0.000 1.908 26 A HA -0.169 4.142 4.320 -0.015 0.000 0.218 26 A C 2.248 179.750 177.584 -0.136 0.000 1.181 26 A CA 1.524 53.486 52.037 -0.126 0.000 0.627 26 A CB -0.643 18.283 19.000 -0.124 0.000 0.818 26 A HN 0.387 nan 8.150 nan 0.000 0.445 27 L N -1.377 119.724 121.223 -0.202 0.000 2.046 27 L HA -0.180 4.151 4.340 -0.015 0.000 0.208 27 L C 2.766 179.563 176.870 -0.122 0.000 1.077 27 L CA 1.717 56.435 54.840 -0.203 0.000 0.747 27 L CB -0.389 41.474 42.059 -0.327 0.000 0.896 27 L HN 0.395 nan 8.230 nan 0.000 0.432 28 R N 0.644 121.076 120.500 -0.114 0.000 2.120 28 R HA -0.127 4.204 4.340 -0.015 0.000 0.234 28 R C 2.034 178.300 176.300 -0.057 0.000 1.123 28 R CA 1.431 57.485 56.100 -0.076 0.000 0.975 28 R CB -0.502 29.753 30.300 -0.076 0.000 0.866 28 R HN 0.298 nan 8.270 nan 0.000 0.446 29 L N -0.006 121.180 121.223 -0.061 0.000 2.291 29 L HA -0.037 4.294 4.340 -0.015 0.000 0.214 29 L C 1.679 178.530 176.870 -0.033 0.000 1.120 29 L CA 1.542 56.355 54.840 -0.044 0.000 0.799 29 L CB -0.454 41.578 42.059 -0.047 0.000 0.925 29 L HN 0.393 nan 8.230 nan 0.000 0.446 30 T N -3.650 110.883 114.554 -0.035 0.000 3.169 30 T HA 0.225 4.566 4.350 -0.015 0.000 0.250 30 T C 1.281 175.974 174.700 -0.011 0.000 1.111 30 T CA 0.378 62.467 62.100 -0.018 0.000 1.010 30 T CB 0.314 69.176 68.868 -0.011 0.000 0.984 30 T HN 0.433 nan 8.240 nan 0.000 0.537 31 G N 1.716 110.506 108.800 -0.016 0.000 2.142 31 G HA2 -0.188 3.762 3.960 -0.015 0.000 0.225 31 G HA3 -0.188 3.762 3.960 -0.015 0.000 0.225 31 G C -0.069 174.828 174.900 -0.006 0.000 1.015 31 G CA -0.605 44.490 45.100 -0.008 0.000 0.716 31 G HN 0.575 nan 8.290 nan 0.000 0.508 32 R N -0.358 120.132 120.500 -0.017 0.000 2.486 32 R HA 0.611 4.942 4.340 -0.015 0.000 0.286 32 R C 0.123 176.414 176.300 -0.016 0.000 0.999 32 R CA -0.815 55.276 56.100 -0.014 0.000 0.993 32 R CB 0.766 31.048 30.300 -0.031 0.000 1.084 32 R HN 0.136 nan 8.270 nan 0.000 0.487 33 R N 1.250 121.750 120.500 -0.000 0.000 2.255 33 R HA 0.324 4.654 4.340 -0.015 0.000 0.326 33 R C -0.544 175.763 176.300 0.012 0.000 0.986 33 R CA -0.871 55.233 56.100 0.008 0.000 0.847 33 R CB 1.291 31.606 30.300 0.026 0.000 1.111 33 R HN 0.264 nan 8.270 nan 0.000 0.452 34 V N 5.426 125.340 119.914 -0.000 0.000 2.461 34 V HA 0.286 4.397 4.120 -0.015 0.000 0.275 34 V C 0.458 176.580 176.094 0.046 0.000 1.047 34 V CA -0.137 62.161 62.300 -0.004 0.000 0.955 34 V CB 1.150 32.947 31.823 -0.044 0.000 0.988 34 V HN 0.518 nan 8.190 nan 0.000 0.471 35 M N 6.152 125.796 119.600 0.074 0.000 2.294 35 M HA 0.513 4.984 4.480 -0.015 0.000 0.335 35 M C -0.903 175.476 176.300 0.131 0.000 1.079 35 M CA -0.793 54.611 55.300 0.174 0.000 0.982 35 M CB 1.561 34.267 32.600 0.177 0.000 1.651 35 M HN 0.478 nan 8.290 nan 0.000 0.437 36 L N 4.092 125.422 121.223 0.178 0.000 2.313 36 L HA 0.659 4.989 4.340 -0.015 0.000 0.283 36 L C -1.174 175.762 176.870 0.110 0.000 1.013 36 L CA -0.407 54.495 54.840 0.104 0.000 0.816 36 L CB 1.598 43.693 42.059 0.059 0.000 1.236 36 L HN 0.478 nan 8.230 nan 0.000 0.419 37 V N 7.023 126.959 119.914 0.037 0.000 2.305 37 V HA 0.426 4.537 4.120 -0.015 0.000 0.275 37 V C -2.266 173.815 176.094 -0.022 0.000 1.020 37 V CA -1.339 60.950 62.300 -0.018 0.000 0.811 37 V CB 1.180 32.984 31.823 -0.032 0.000 1.031 37 V HN 0.711 nan 8.190 nan 0.000 0.439 38 P HA 0.407 nan 4.420 nan 0.000 0.281 38 P C -0.163 177.192 177.300 0.093 0.000 1.252 38 P CA 0.176 63.294 63.100 0.030 0.000 0.778 38 P CB 1.020 32.757 31.700 0.063 0.000 0.895 39 T N -0.526 114.092 114.554 0.108 0.000 2.841 39 T HA 0.539 4.880 4.350 -0.015 0.000 0.296 39 T C 0.163 174.907 174.700 0.073 0.000 1.166 39 T CA -0.825 61.329 62.100 0.090 0.000 1.007 39 T CB 1.059 69.870 68.868 -0.094 0.000 1.253 39 T HN 0.149 nan 8.240 nan 0.000 0.511 40 M N 1.636 121.265 119.600 0.048 0.000 2.673 40 M HA 0.383 4.853 4.480 -0.015 0.000 0.334 40 M C 1.159 177.430 176.300 -0.048 0.000 1.211 40 M CA 0.028 55.341 55.300 0.021 0.000 0.962 40 M CB -0.170 32.465 32.600 0.059 0.000 1.343 40 M HN 1.248 nan 8.290 nan 0.000 0.511 41 G N 1.351 110.071 108.800 -0.132 0.000 2.697 41 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.240 41 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.240 41 G C 0.189 174.981 174.900 -0.179 0.000 1.346 41 G CA -0.134 44.870 45.100 -0.160 0.000 0.887 41 G HN 1.175 nan 8.290 nan 0.000 0.569 42 A N -2.072 120.687 122.820 -0.101 0.000 2.416 42 A HA -0.025 4.286 4.320 -0.015 0.000 0.293 42 A C 0.685 178.225 177.584 -0.074 0.000 1.452 42 A CA 1.660 53.676 52.037 -0.035 0.000 0.738 42 A CB -1.928 17.097 19.000 0.042 0.000 1.123 42 A HN 1.848 nan 8.150 nan 0.000 0.389 43 L N 1.847 122.975 121.223 -0.159 0.000 2.410 43 L HA 0.532 4.862 4.340 -0.015 0.000 0.273 43 L C 0.967 177.873 176.870 0.059 0.000 1.152 43 L CA -0.080 54.624 54.840 -0.227 0.000 0.855 43 L CB 0.309 42.242 42.059 -0.209 0.000 1.129 43 L HN 0.829 nan 8.230 nan 0.000 0.463 44 H N -0.174 119.123 119.070 0.379 0.000 2.858 44 H HA 0.373 4.920 4.556 -0.015 0.000 0.318 44 H C 0.280 175.700 175.328 0.152 0.000 1.419 44 H CA -0.962 55.204 56.048 0.197 0.000 1.373 44 H CB 0.548 30.395 29.762 0.141 0.000 1.915 44 H HN 0.317 nan 8.280 nan 0.000 0.704 45 E N 0.256 120.657 120.200 0.334 0.000 2.265 45 E HA -0.090 4.251 4.350 -0.015 0.000 0.196 45 E C 2.096 178.811 176.600 0.192 0.000 0.996 45 E CA 1.108 57.623 56.400 0.192 0.000 0.832 45 E CB -0.617 29.156 29.700 0.121 0.000 0.756 45 E HN 0.876 nan 8.360 nan 0.000 0.491 46 G N 0.470 109.493 108.800 0.371 0.000 2.421 46 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.216 46 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.216 46 G C 1.234 176.114 174.900 -0.033 0.000 1.171 46 G CA 1.090 46.291 45.100 0.168 0.000 0.775 46 G HN 0.370 nan 8.290 nan 0.000 0.543 47 H N 0.225 119.243 119.070 -0.086 0.000 2.387 47 H HA 0.073 4.620 4.556 -0.015 0.000 0.299 47 H C 2.592 177.887 175.328 -0.054 0.000 1.090 47 H CA 1.139 57.119 56.048 -0.113 0.000 1.332 47 H CB -0.119 29.516 29.762 -0.212 0.000 1.386 47 H HN 0.258 nan 8.280 nan 0.000 0.516 48 L N -0.126 121.148 121.223 0.086 0.000 2.141 48 L HA -0.081 4.250 4.340 -0.015 0.000 0.209 48 L C 2.731 179.611 176.870 0.017 0.000 1.094 48 L CA 0.690 55.555 54.840 0.042 0.000 0.763 48 L CB -0.518 41.568 42.059 0.044 0.000 0.908 48 L HN 0.339 nan 8.230 nan 0.000 0.437 49 A N 0.560 123.399 122.820 0.032 0.000 1.933 49 A HA -0.145 4.166 4.320 -0.015 0.000 0.218 49 A C 2.278 179.861 177.584 -0.001 0.000 1.175 49 A CA 1.355 53.406 52.037 0.023 0.000 0.628 49 A CB -0.593 18.434 19.000 0.046 0.000 0.814 49 A HN 0.369 nan 8.150 nan 0.000 0.444 50 L N -0.797 120.426 121.223 0.001 0.000 2.056 50 L HA -0.143 4.188 4.340 -0.015 0.000 0.207 50 L C 2.506 179.253 176.870 -0.205 0.000 1.078 50 L CA 1.024 55.842 54.840 -0.037 0.000 0.749 50 L CB -0.746 41.327 42.059 0.023 0.000 0.901 50 L HN 0.226 nan 8.230 nan 0.000 0.433 51 V N 0.098 119.933 119.914 -0.131 0.000 2.295 51 V HA -0.283 3.828 4.120 -0.015 0.000 0.246 51 V C 2.657 178.639 176.094 -0.188 0.000 1.049 51 V CA 1.806 64.007 62.300 -0.165 0.000 1.024 51 V CB -0.603 31.176 31.823 -0.074 0.000 0.648 51 V HN 0.410 nan 8.190 nan 0.000 0.447 52 R N -0.002 120.427 120.500 -0.118 0.000 2.096 52 R HA -0.093 4.238 4.340 -0.015 0.000 0.235 52 R C 2.417 178.643 176.300 -0.122 0.000 1.127 52 R CA 1.394 57.440 56.100 -0.091 0.000 0.968 52 R CB -0.581 29.696 30.300 -0.039 0.000 0.861 52 R HN 0.542 nan 8.270 nan 0.000 0.440 53 A N 1.227 123.951 122.820 -0.161 0.000 1.902 53 A HA -0.110 4.200 4.320 -0.015 0.000 0.217 53 A C 2.363 179.737 177.584 -0.350 0.000 1.181 53 A CA 1.678 53.627 52.037 -0.146 0.000 0.623 53 A CB -0.654 18.334 19.000 -0.021 0.000 0.818 53 A HN 0.392 nan 8.150 nan 0.000 0.443 54 A N -0.231 122.100 122.820 -0.815 0.000 1.898 54 A HA -0.141 4.170 4.320 -0.015 0.000 0.216 54 A C 2.091 179.502 177.584 -0.289 0.000 1.181 54 A CA 1.709 53.197 52.037 -0.915 0.000 0.620 54 A CB -0.427 17.977 19.000 -0.994 0.000 0.819 54 A HN 0.517 nan 8.150 nan 0.000 0.442 55 K N -0.314 119.962 120.400 -0.207 0.000 2.209 55 K HA -0.162 4.148 4.320 -0.015 0.000 0.204 55 K C 1.970 178.544 176.600 -0.044 0.000 1.048 55 K CA 1.459 57.691 56.287 -0.091 0.000 0.940 55 K CB -0.159 32.300 32.500 -0.070 0.000 0.729 55 K HN 0.705 nan 8.250 nan 0.000 0.451 56 R N 0.435 120.911 120.500 -0.040 0.000 2.313 56 R HA 0.082 4.413 4.340 -0.015 0.000 0.199 56 R C 0.174 176.489 176.300 0.025 0.000 0.958 56 R CA 0.015 56.115 56.100 -0.001 0.000 1.047 56 R CB -0.178 30.126 30.300 0.007 0.000 0.955 56 R HN -0.171 nan 8.270 nan 0.000 0.481 57 V N 4.098 124.034 119.914 0.036 0.000 2.479 57 V HA 0.120 4.231 4.120 -0.015 0.000 0.281 57 V C -1.991 174.128 176.094 0.041 0.000 1.031 57 V CA -1.549 60.788 62.300 0.061 0.000 1.038 57 V CB 0.865 32.751 31.823 0.106 0.000 0.981 57 V HN 0.150 nan 8.190 nan 0.000 0.478 58 P HA 0.204 nan 4.420 nan 0.000 0.264 58 P C 0.899 178.216 177.300 0.028 0.000 1.193 58 P CA 1.175 64.292 63.100 0.028 0.000 0.763 58 P CB 0.554 32.270 31.700 0.026 0.000 0.810 59 G N 2.006 110.821 108.800 0.026 0.000 2.143 59 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.249 59 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.249 59 G C 0.270 175.186 174.900 0.026 0.000 0.981 59 G CA 0.211 45.326 45.100 0.025 0.000 0.665 59 G HN 0.760 nan 8.290 nan 0.000 0.528 60 S N -0.981 114.737 115.700 0.029 0.000 2.549 60 S HA 0.588 5.048 4.470 -0.015 0.000 0.283 60 S C 0.264 174.881 174.600 0.029 0.000 1.320 60 S CA 0.014 58.231 58.200 0.029 0.000 1.058 60 S CB 2.519 65.733 63.200 0.022 0.000 0.882 60 S HN 1.634 nan 8.310 nan 0.000 0.498 61 V N 3.812 123.739 119.914 0.023 0.000 2.555 61 V HA 0.605 4.716 4.120 -0.015 0.000 0.302 61 V C -0.720 175.390 176.094 0.026 0.000 1.038 61 V CA -0.754 61.568 62.300 0.036 0.000 0.887 61 V CB 1.769 33.602 31.823 0.016 0.000 0.991 61 V HN 0.884 nan 8.190 nan 0.000 0.434 62 V N 7.191 127.127 119.914 0.036 0.000 2.394 62 V HA 0.449 4.560 4.120 -0.015 0.000 0.282 62 V C -0.114 176.006 176.094 0.044 0.000 1.031 62 V CA -0.460 61.848 62.300 0.013 0.000 0.881 62 V CB 1.573 33.379 31.823 -0.029 0.000 0.982 62 V HN 0.673 nan 8.190 nan 0.000 0.451 63 V N 6.029 125.968 119.914 0.041 0.000 2.370 63 V HA 0.407 4.517 4.120 -0.015 0.000 0.283 63 V C -0.089 176.048 176.094 0.072 0.000 1.023 63 V CA -0.519 61.823 62.300 0.070 0.000 0.857 63 V CB 1.740 33.592 31.823 0.048 0.000 0.985 63 V HN 0.611 nan 8.190 nan 0.000 0.443 64 V N 4.811 124.778 119.914 0.089 0.000 2.370 64 V HA 0.474 4.585 4.120 -0.015 0.000 0.283 64 V C 0.363 176.531 176.094 0.123 0.000 1.023 64 V CA -0.376 61.967 62.300 0.073 0.000 0.857 64 V CB 1.923 33.765 31.823 0.033 0.000 0.985 64 V HN 0.987 nan 8.190 nan 0.000 0.443 65 S N 5.740 121.520 115.700 0.133 0.000 2.541 65 S HA 0.805 5.266 4.470 -0.015 0.000 0.283 65 S C -0.680 173.964 174.600 0.073 0.000 1.196 65 S CA -0.666 57.629 58.200 0.157 0.000 1.062 65 S CB 1.454 64.798 63.200 0.239 0.000 1.009 65 S HN 0.503 nan 8.310 nan 0.000 0.502 66 I N 3.058 123.644 120.570 0.026 0.000 2.439 66 I HA 0.545 4.706 4.170 -0.015 0.000 0.283 66 I C -1.335 174.836 176.117 0.089 0.000 1.023 66 I CA -0.438 60.876 61.300 0.024 0.000 1.100 66 I CB 1.305 39.296 38.000 -0.015 0.000 1.238 66 I HN 0.716 nan 8.210 nan 0.000 0.445 67 F N 6.747 126.657 119.950 -0.066 0.000 2.623 67 F HA 0.480 4.999 4.527 -0.012 0.000 0.323 67 F C -1.467 174.337 175.800 0.007 0.000 1.158 67 F CA -0.705 57.260 58.000 -0.059 0.000 1.030 67 F CB 1.424 40.372 39.000 -0.086 0.000 1.280 67 F HN -0.008 nan 8.300 nan 0.000 0.474 68 V N 5.303 124.796 119.914 -0.702 0.000 2.368 68 V HA 0.211 4.322 4.120 -0.015 0.000 0.266 68 V C -0.023 175.512 176.094 -0.932 0.000 1.045 68 V CA -0.623 61.335 62.300 -0.569 0.000 0.899 68 V CB 0.859 32.499 31.823 -0.306 0.000 1.006 68 V HN 0.687 nan 8.190 nan 0.000 0.470 69 N N 7.300 125.695 118.700 -0.509 0.000 2.452 69 N HA 0.300 5.031 4.740 -0.015 0.000 0.266 69 N C -1.678 173.726 175.510 -0.176 0.000 1.175 69 N CA -0.853 52.044 53.050 -0.256 0.000 0.945 69 N CB 0.770 39.293 38.487 0.059 0.000 1.063 69 N HN 0.509 nan 8.380 nan 0.000 0.472 87 D N 0.312 120.705 120.400 -0.011 0.000 2.178 87 D HA -0.111 4.520 4.640 -0.015 0.000 0.202 87 D C 1.382 177.676 176.300 -0.011 0.000 0.974 87 D CA 1.650 55.644 54.000 -0.010 0.000 0.841 87 D CB -0.196 40.599 40.800 -0.008 0.000 0.953 87 D HN 0.422 nan 8.370 nan 0.000 0.478 88 D N 0.781 121.175 120.400 -0.010 0.000 2.097 88 D HA -0.147 4.484 4.640 -0.015 0.000 0.197 88 D C 1.351 177.643 176.300 -0.015 0.000 0.984 88 D CA 1.100 55.095 54.000 -0.009 0.000 0.826 88 D CB 0.060 40.857 40.800 -0.006 0.000 0.973 88 D HN -0.096 nan 8.370 nan 0.000 0.460 89 D N -0.120 120.266 120.400 -0.023 0.000 2.104 89 D HA -0.141 4.490 4.640 -0.015 0.000 0.194 89 D C 2.281 178.564 176.300 -0.028 0.000 0.994 89 D CA 0.741 54.719 54.000 -0.037 0.000 0.830 89 D CB -0.346 40.422 40.800 -0.053 0.000 0.959 89 D HN 0.328 nan 8.370 nan 0.000 0.452 90 L N 0.539 121.750 121.223 -0.020 0.000 2.093 90 L HA -0.094 4.236 4.340 -0.015 0.000 0.208 90 L C 2.566 179.428 176.870 -0.013 0.000 1.085 90 L CA 0.958 55.789 54.840 -0.015 0.000 0.755 90 L CB -0.441 41.609 42.059 -0.014 0.000 0.904 90 L HN -0.034 nan 8.230 nan 0.000 0.435 91 A N -0.351 122.462 122.820 -0.012 0.000 1.908 91 A HA -0.264 4.047 4.320 -0.015 0.000 0.218 91 A C 2.251 179.831 177.584 -0.008 0.000 1.181 91 A CA 1.630 53.661 52.037 -0.010 0.000 0.627 91 A CB -0.499 18.496 19.000 -0.008 0.000 0.818 91 A HN 0.454 nan 8.150 nan 0.000 0.445 92 Q N -0.567 119.228 119.800 -0.008 0.000 2.061 92 Q HA -0.146 4.185 4.340 -0.015 0.000 0.204 92 Q C 2.140 178.136 176.000 -0.006 0.000 0.984 92 Q CA 1.612 57.412 55.803 -0.005 0.000 0.846 92 Q CB -0.332 28.403 28.738 -0.006 0.000 0.902 92 Q HN 0.712 nan 8.270 nan 0.000 0.421 93 L N -0.164 121.053 121.223 -0.010 0.000 2.056 93 L HA -0.186 4.145 4.340 -0.015 0.000 0.207 93 L C 2.630 179.499 176.870 -0.002 0.000 1.078 93 L CA 1.058 55.894 54.840 -0.006 0.000 0.749 93 L CB -0.434 41.623 42.059 -0.004 0.000 0.901 93 L HN 0.185 nan 8.230 nan 0.000 0.433 94 R N 0.256 120.754 120.500 -0.004 0.000 2.083 94 R HA -0.200 4.131 4.340 -0.015 0.000 0.237 94 R C 2.348 178.645 176.300 -0.005 0.000 1.137 94 R CA 1.628 57.725 56.100 -0.005 0.000 0.951 94 R CB -0.307 29.987 30.300 -0.009 0.000 0.851 94 R HN 0.368 nan 8.270 nan 0.000 0.434 95 A N 0.672 123.489 122.820 -0.004 0.000 2.019 95 A HA -0.129 4.181 4.320 -0.015 0.000 0.219 95 A C 1.619 179.202 177.584 -0.002 0.000 1.164 95 A CA 1.325 53.360 52.037 -0.003 0.000 0.644 95 A CB -0.192 18.808 19.000 -0.001 0.000 0.805 95 A HN 0.296 nan 8.150 nan 0.000 0.449 96 E N -1.198 119.000 120.200 -0.003 0.000 2.481 96 E HA 0.144 4.484 4.350 -0.015 0.000 0.195 96 E C 1.179 177.776 176.600 -0.005 0.000 1.047 96 E CA 0.656 57.053 56.400 -0.005 0.000 0.867 96 E CB -0.239 29.456 29.700 -0.009 0.000 0.858 96 E HN 0.788 nan 8.360 nan 0.000 0.513 97 G N 1.346 110.146 108.800 -0.000 0.000 2.160 97 G HA2 -0.268 3.682 3.960 -0.015 0.000 0.244 97 G HA3 -0.268 3.682 3.960 -0.015 0.000 0.244 97 G C 0.320 175.229 174.900 0.015 0.000 1.022 97 G CA 0.343 45.446 45.100 0.005 0.000 0.741 97 G HN 0.165 nan 8.290 nan 0.000 0.508 98 V N 0.009 119.932 119.914 0.016 0.000 2.555 98 V HA 0.263 4.373 4.120 -0.015 0.000 0.286 98 V C 1.356 177.487 176.094 0.061 0.000 1.044 98 V CA 0.737 63.056 62.300 0.031 0.000 1.026 98 V CB 1.464 33.299 31.823 0.021 0.000 0.981 98 V HN 0.535 nan 8.190 nan 0.000 0.480 99 E N 3.898 124.165 120.200 0.111 0.000 2.415 99 E HA 0.291 4.632 4.350 -0.015 0.000 0.197 99 E C -0.235 176.525 176.600 0.267 0.000 1.007 99 E CA 0.382 56.891 56.400 0.182 0.000 0.890 99 E CB 0.564 30.442 29.700 0.296 0.000 0.891 99 E HN 0.599 nan 8.360 nan 0.000 0.496 100 I N 0.894 121.601 120.570 0.228 0.000 2.478 100 I HA 0.388 4.549 4.170 -0.015 0.000 0.287 100 I C -0.932 175.303 176.117 0.196 0.000 1.042 100 I CA -0.904 60.559 61.300 0.271 0.000 1.067 100 I CB 2.030 40.200 38.000 0.283 0.000 1.233 100 I HN -0.134 nan 8.210 nan 0.000 0.431 101 A N 6.051 128.983 122.820 0.186 0.000 2.304 101 A HA 0.733 5.044 4.320 -0.015 0.000 0.323 101 A C -1.261 176.498 177.584 0.291 0.000 1.195 101 A CA -0.333 51.805 52.037 0.170 0.000 0.826 101 A CB 0.903 19.952 19.000 0.081 0.000 1.184 101 A HN 0.544 nan 8.150 nan 0.000 0.496 102 F N 3.495 123.505 119.950 0.100 0.000 2.375 102 F HA 0.546 5.064 4.527 -0.015 0.000 0.361 102 F C 0.383 176.230 175.800 0.079 0.000 1.117 102 F CA -0.839 57.225 58.000 0.106 0.000 1.037 102 F CB 1.722 40.763 39.000 0.068 0.000 1.192 102 F HN 0.443 nan 8.300 nan 0.000 0.452 103 T N 5.170 119.629 114.554 -0.158 0.000 3.427 103 T HA 0.435 4.776 4.350 -0.015 0.000 0.306 103 T C -2.919 171.623 174.700 -0.263 0.000 1.733 103 T CA -1.749 60.230 62.100 -0.201 0.000 1.599 103 T CB 0.228 69.074 68.868 -0.036 0.000 0.964 103 T HN 0.351 nan 8.240 nan 0.000 0.701 104 P HA 0.261 nan 4.420 nan 0.000 0.276 104 P C 0.476 177.730 177.300 -0.077 0.000 1.244 104 P CA -0.057 62.812 63.100 -0.385 0.000 0.801 104 P CB 0.865 32.130 31.700 -0.725 0.000 1.006 105 T N -2.285 112.274 114.554 0.008 0.000 2.849 105 T HA 0.141 4.482 4.350 -0.015 0.000 0.284 105 T C 1.384 176.224 174.700 0.233 0.000 1.004 105 T CA -0.164 62.016 62.100 0.132 0.000 1.021 105 T CB -0.412 68.511 68.868 0.091 0.000 1.013 105 T HN 0.309 nan 8.240 nan 0.000 0.527 106 T N 1.467 116.252 114.554 0.385 0.000 2.720 106 T HA -0.089 4.251 4.350 -0.015 0.000 0.268 106 T C 2.343 177.228 174.700 0.307 0.000 1.037 106 T CA 1.538 63.929 62.100 0.485 0.000 1.144 106 T CB -0.819 68.247 68.868 0.330 0.000 0.864 106 T HN 0.818 nan 8.240 nan 0.000 0.444 107 A N 1.164 124.094 122.820 0.184 0.000 1.969 107 A HA 0.247 4.557 4.320 -0.015 0.000 0.218 107 A C 2.607 180.240 177.584 0.082 0.000 1.169 107 A CA 1.628 53.744 52.037 0.131 0.000 0.635 107 A CB -0.905 18.149 19.000 0.091 0.000 0.810 107 A HN 0.508 nan 8.150 nan 0.000 0.445 108 A N -0.914 121.933 122.820 0.045 0.000 1.930 108 A HA -0.050 4.261 4.320 -0.015 0.000 0.217 108 A C 2.151 179.683 177.584 -0.085 0.000 1.175 108 A CA 1.769 53.802 52.037 -0.006 0.000 0.627 108 A CB -0.391 18.606 19.000 -0.004 0.000 0.815 108 A HN 0.417 nan 8.150 nan 0.000 0.443 109 M N -1.950 117.540 119.600 -0.183 0.000 2.236 109 M HA 0.044 4.515 4.480 -0.015 0.000 0.266 109 M C 0.003 175.973 176.300 -0.551 0.000 1.070 109 M CA 1.144 56.170 55.300 -0.457 0.000 1.137 109 M CB -0.711 31.395 32.600 -0.824 0.000 1.378 109 M HN 0.460 nan 8.290 nan 0.000 0.426 110 Y N 0.116 120.428 120.300 0.021 0.000 2.553 110 Y HA 0.272 4.813 4.550 -0.014 0.000 0.369 110 Y C -1.479 174.442 175.900 0.035 0.000 0.964 110 Y CA -2.081 56.044 58.100 0.042 0.000 1.156 110 Y CB -0.293 38.213 38.460 0.078 0.000 1.218 110 Y HN 0.129 nan 8.280 nan 0.000 0.630 111 P HA -0.126 nan 4.420 nan 0.000 0.222 111 P C 0.211 177.556 177.300 0.076 0.000 1.147 111 P CA 1.528 64.671 63.100 0.070 0.000 0.790 111 P CB 0.579 32.297 31.700 0.030 0.000 0.780 112 D N -0.580 119.874 120.400 0.090 0.000 2.501 112 D HA 0.251 4.882 4.640 -0.015 0.000 0.226 112 D C 1.207 177.564 176.300 0.096 0.000 1.198 112 D CA 0.317 54.363 54.000 0.076 0.000 0.830 112 D CB 0.808 41.642 40.800 0.057 0.000 1.014 112 D HN 0.107 nan 8.370 nan 0.000 0.496 113 G N 1.311 110.191 108.800 0.133 0.000 2.698 113 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.233 113 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.233 113 G C -0.321 174.661 174.900 0.137 0.000 1.352 113 G CA -0.761 44.406 45.100 0.112 0.000 0.879 113 G HN 0.271 nan 8.290 nan 0.000 0.567 114 L N 1.183 122.429 121.223 0.037 0.000 2.315 114 L HA 0.538 4.869 4.340 -0.015 0.000 0.283 114 L C 1.391 178.297 176.870 0.060 0.000 1.089 114 L CA 0.021 54.881 54.840 0.034 0.000 0.833 114 L CB 1.151 43.177 42.059 -0.056 0.000 1.170 114 L HN 0.816 nan 8.230 nan 0.000 0.442 115 R N 1.186 121.741 120.500 0.092 0.000 2.834 115 R HA 0.265 4.596 4.340 -0.015 0.000 0.120 115 R C -0.130 176.207 176.300 0.061 0.000 1.716 115 R CA -0.261 55.878 56.100 0.065 0.000 1.406 115 R CB 0.480 30.817 30.300 0.062 0.000 1.249 115 R HN 0.495 nan 8.270 nan 0.000 0.451 116 T N 1.952 116.542 114.554 0.061 0.000 2.901 116 T HA 0.274 4.615 4.350 -0.015 0.000 0.301 116 T C -0.066 174.681 174.700 0.079 0.000 1.012 116 T CA 0.057 62.187 62.100 0.051 0.000 1.135 116 T CB 1.176 70.061 68.868 0.028 0.000 0.936 116 T HN 0.575 nan 8.240 nan 0.000 0.539 117 T N -1.278 113.323 114.554 0.077 0.000 2.838 117 T HA 0.628 4.968 4.350 -0.015 0.000 0.292 117 T C -0.566 174.204 174.700 0.116 0.000 1.113 117 T CA -0.907 61.256 62.100 0.104 0.000 1.008 117 T CB 0.924 69.849 68.868 0.095 0.000 1.259 117 T HN 0.278 nan 8.240 nan 0.000 0.520 118 V N 1.843 121.843 119.914 0.143 0.000 2.465 118 V HA 0.492 4.603 4.120 -0.015 0.000 0.279 118 V C 0.086 176.255 176.094 0.124 0.000 1.045 118 V CA -0.505 61.905 62.300 0.183 0.000 0.938 118 V CB 1.008 32.954 31.823 0.204 0.000 0.986 118 V HN 0.989 nan 8.190 nan 0.000 0.467 119 Q N 6.878 126.752 119.800 0.123 0.000 2.398 119 Q HA 0.456 4.787 4.340 -0.015 0.000 0.251 119 Q C -2.493 173.529 176.000 0.038 0.000 0.999 119 Q CA -1.310 54.539 55.803 0.076 0.000 0.874 119 Q CB 1.327 30.108 28.738 0.072 0.000 1.215 119 Q HN 0.559 nan 8.270 nan 0.000 0.470 120 P HA 0.180 nan 4.420 nan 0.000 0.271 120 P C 0.005 177.281 177.300 -0.039 0.000 1.233 120 P CA -0.253 62.825 63.100 -0.037 0.000 0.789 120 P CB 0.607 32.299 31.700 -0.014 0.000 0.951 121 G N 1.390 110.142 108.800 -0.079 0.000 2.683 121 G HA2 0.164 4.115 3.960 -0.015 0.000 0.260 121 G HA3 0.164 4.115 3.960 -0.015 0.000 0.260 121 G C -1.452 173.420 174.900 -0.047 0.000 1.238 121 G CA -0.777 44.285 45.100 -0.064 0.000 0.934 121 G HN 0.358 nan 8.290 nan 0.000 0.534 122 P HA -0.100 nan 4.420 nan 0.000 0.225 122 P C 1.946 179.226 177.300 -0.033 0.000 1.148 122 P CA 0.210 63.295 63.100 -0.024 0.000 0.779 122 P CB 0.119 31.805 31.700 -0.023 0.000 0.780 123 L N 0.447 121.631 121.223 -0.065 0.000 2.127 123 L HA -0.094 4.237 4.340 -0.015 0.000 0.211 123 L C 2.250 179.077 176.870 -0.073 0.000 1.089 123 L CA 1.841 56.628 54.840 -0.089 0.000 0.757 123 L CB -1.388 40.585 42.059 -0.143 0.000 0.899 123 L HN -0.073 nan 8.230 nan 0.000 0.434 124 A N -0.936 121.859 122.820 -0.042 0.000 2.172 124 A HA 0.116 4.427 4.320 -0.015 0.000 0.216 124 A C 2.238 179.948 177.584 0.209 0.000 1.154 124 A CA 1.194 53.296 52.037 0.107 0.000 0.701 124 A CB -0.795 18.293 19.000 0.147 0.000 0.789 124 A HN 0.543 nan 8.150 nan 0.000 0.465 125 A N -0.592 122.286 122.820 0.096 0.000 2.238 125 A HA 0.261 4.572 4.320 -0.015 0.000 0.210 125 A C 0.699 178.319 177.584 0.060 0.000 1.179 125 A CA -0.071 52.014 52.037 0.080 0.000 0.827 125 A CB 0.041 19.067 19.000 0.043 0.000 0.856 125 A HN 0.585 nan 8.150 nan 0.000 0.488 126 E N -0.799 119.427 120.200 0.043 0.000 2.250 126 E HA 0.561 4.902 4.350 -0.015 0.000 0.265 126 E C 0.335 176.927 176.600 -0.014 0.000 1.033 126 E CA -0.554 55.839 56.400 -0.012 0.000 0.888 126 E CB 0.961 30.628 29.700 -0.055 0.000 1.151 126 E HN 0.217 nan 8.360 nan 0.000 0.412 127 L N -0.146 120.982 121.223 -0.158 0.000 4.782 127 L HA -0.432 3.899 4.340 -0.015 0.000 0.053 127 L C 1.741 178.617 176.870 0.010 0.000 3.426 127 L CA 1.508 56.117 54.840 -0.385 0.000 1.357 127 L CB -1.113 40.669 42.059 -0.462 0.000 3.081 127 L HN 0.608 nan 8.230 nan 0.000 0.912 128 E N 0.552 120.871 120.200 0.198 0.000 2.268 128 E HA -0.071 4.270 4.350 -0.015 0.000 0.195 128 E C 1.899 178.575 176.600 0.127 0.000 0.995 128 E CA 1.269 57.813 56.400 0.240 0.000 0.836 128 E CB -0.300 29.574 29.700 0.290 0.000 0.763 128 E HN 0.725 nan 8.360 nan 0.000 0.491 129 G N 0.567 109.498 108.800 0.218 0.000 2.650 129 G HA2 -0.091 3.860 3.960 -0.015 0.000 0.214 129 G HA3 -0.091 3.860 3.960 -0.015 0.000 0.214 129 G C 1.482 176.430 174.900 0.080 0.000 1.136 129 G CA 0.641 45.835 45.100 0.156 0.000 0.789 129 G HN 0.353 nan 8.290 nan 0.000 0.536 130 G N 2.164 111.007 108.800 0.070 0.000 2.639 130 G HA2 -0.155 3.795 3.960 -0.015 0.000 0.216 130 G HA3 -0.155 3.795 3.960 -0.015 0.000 0.216 130 G C 0.437 175.359 174.900 0.037 0.000 1.267 130 G CA 1.306 46.437 45.100 0.052 0.000 0.801 130 G HN 0.416 nan 8.290 nan 0.000 0.592 131 P HA -0.040 nan 4.420 nan 0.000 0.218 131 P C 0.443 177.731 177.300 -0.020 0.000 1.148 131 P CA 0.997 64.099 63.100 0.003 0.000 0.822 131 P CB 0.112 31.809 31.700 -0.005 0.000 0.784 132 R N 0.085 120.564 120.500 -0.034 0.000 2.564 132 R HA 0.232 4.562 4.340 -0.015 0.000 0.282 132 R C -1.808 174.487 176.300 -0.009 0.000 1.573 132 R CA -1.467 54.604 56.100 -0.048 0.000 1.588 132 R CB 0.830 31.050 30.300 -0.133 0.000 1.154 132 R HN 0.117 nan 8.270 nan 0.000 0.606 133 P HA -0.166 nan 4.420 nan 0.000 0.221 133 P C 0.728 178.058 177.300 0.050 0.000 1.145 133 P CA 1.367 64.492 63.100 0.040 0.000 0.795 133 P CB 0.348 32.066 31.700 0.029 0.000 0.775 134 T N -6.076 108.498 114.554 0.033 0.000 3.085 134 T HA 0.103 4.443 4.350 -0.015 0.000 0.264 134 T C 1.509 176.217 174.700 0.013 0.000 1.019 134 T CA -0.129 61.989 62.100 0.031 0.000 0.910 134 T CB -0.918 67.960 68.868 0.017 0.000 1.059 134 T HN 0.057 nan 8.240 nan 0.000 0.542 135 H N 1.071 120.062 119.070 -0.133 0.000 2.321 135 H HA 0.072 4.620 4.556 -0.014 0.000 0.300 135 H C 1.204 176.415 175.328 -0.195 0.000 1.087 135 H CA 1.559 57.461 56.048 -0.244 0.000 1.319 135 H CB -0.478 28.994 29.762 -0.484 0.000 1.379 135 H HN 0.378 nan 8.280 nan 0.000 0.501 136 F N 0.330 120.209 119.950 -0.118 0.000 2.325 136 F HA 0.138 4.655 4.527 -0.016 0.000 0.299 136 F C 2.718 178.437 175.800 -0.135 0.000 1.090 136 F CA 0.824 58.705 58.000 -0.197 0.000 1.392 136 F CB -0.921 38.042 39.000 -0.062 0.000 1.053 136 F HN 0.362 nan 8.300 nan 0.000 0.521 137 A N 0.469 123.345 122.820 0.093 0.000 1.908 137 A HA -0.109 4.202 4.320 -0.015 0.000 0.218 137 A C 2.622 180.232 177.584 0.043 0.000 1.181 137 A CA 1.917 53.993 52.037 0.065 0.000 0.627 137 A CB -1.556 17.480 19.000 0.059 0.000 0.818 137 A HN 0.394 nan 8.150 nan 0.000 0.445 138 G N -0.468 108.326 108.800 -0.010 0.000 2.459 138 G HA2 -0.154 3.797 3.960 -0.015 0.000 0.217 138 G HA3 -0.154 3.797 3.960 -0.015 0.000 0.217 138 G C 1.538 176.455 174.900 0.029 0.000 1.183 138 G CA 1.405 46.506 45.100 0.002 0.000 0.776 138 G HN 0.342 nan 8.290 nan 0.000 0.552 139 V N 1.202 121.076 119.914 -0.067 0.000 2.255 139 V HA -0.155 3.956 4.120 -0.015 0.000 0.247 139 V C 2.924 179.061 176.094 0.071 0.000 1.051 139 V CA 1.598 63.898 62.300 0.001 0.000 1.018 139 V CB -0.561 31.237 31.823 -0.043 0.000 0.641 139 V HN 0.336 nan 8.190 nan 0.000 0.445 140 L N -0.328 120.929 121.223 0.057 0.000 2.131 140 L HA -0.160 4.171 4.340 -0.015 0.000 0.210 140 L C 2.609 179.544 176.870 0.109 0.000 1.092 140 L CA 1.837 56.709 54.840 0.054 0.000 0.759 140 L CB -1.174 40.894 42.059 0.015 0.000 0.903 140 L HN 0.398 nan 8.230 nan 0.000 0.435 141 T N -0.473 114.160 114.554 0.131 0.000 2.674 141 T HA -0.194 4.147 4.350 -0.015 0.000 0.265 141 T C 1.931 176.738 174.700 0.179 0.000 1.039 141 T CA 1.482 63.683 62.100 0.169 0.000 1.150 141 T CB -0.307 68.681 68.868 0.200 0.000 0.864 141 T HN 0.132 nan 8.240 nan 0.000 0.427 142 V N 1.183 121.226 119.914 0.215 0.000 2.427 142 V HA -0.114 3.997 4.120 -0.015 0.000 0.248 142 V C 2.464 178.665 176.094 0.179 0.000 1.051 142 V CA 1.357 63.790 62.300 0.222 0.000 1.048 142 V CB -0.396 31.634 31.823 0.345 0.000 0.666 142 V HN 0.334 nan 8.190 nan 0.000 0.456 143 V N -0.089 119.937 119.914 0.186 0.000 2.358 143 V HA -0.204 3.907 4.120 -0.015 0.000 0.246 143 V C 2.427 178.615 176.094 0.156 0.000 1.047 143 V CA 2.108 64.530 62.300 0.203 0.000 1.035 143 V CB -0.625 31.320 31.823 0.204 0.000 0.658 143 V HN 0.592 nan 8.190 nan 0.000 0.452 144 L N 0.317 121.621 121.223 0.135 0.000 2.042 144 L HA -0.204 4.126 4.340 -0.015 0.000 0.210 144 L C 2.373 179.292 176.870 0.081 0.000 1.076 144 L CA 2.042 56.958 54.840 0.126 0.000 0.749 144 L CB -0.724 41.432 42.059 0.163 0.000 0.893 144 L HN 0.225 nan 8.230 nan 0.000 0.432 145 K N -0.797 119.639 120.400 0.061 0.000 2.057 145 K HA -0.133 4.178 4.320 -0.015 0.000 0.207 145 K C 2.081 178.689 176.600 0.013 0.000 1.049 145 K CA 1.732 58.021 56.287 0.004 0.000 0.931 145 K CB -0.333 32.131 32.500 -0.059 0.000 0.714 145 K HN 0.338 nan 8.250 nan 0.000 0.440 146 L N 0.867 122.128 121.223 0.063 0.000 2.083 146 L HA -0.180 4.150 4.340 -0.015 0.000 0.209 146 L C 2.268 179.167 176.870 0.048 0.000 1.083 146 L CA 0.990 55.883 54.840 0.088 0.000 0.752 146 L CB -0.432 41.721 42.059 0.155 0.000 0.899 146 L HN 0.179 nan 8.230 nan 0.000 0.433 147 L N -0.793 120.470 121.223 0.065 0.000 2.083 147 L HA -0.213 4.118 4.340 -0.015 0.000 0.209 147 L C 2.776 179.647 176.870 0.002 0.000 1.083 147 L CA 0.961 55.828 54.840 0.045 0.000 0.752 147 L CB -0.464 41.638 42.059 0.072 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.433 148 Q N -0.309 119.486 119.800 -0.007 0.000 2.137 148 Q HA -0.033 4.298 4.340 -0.015 0.000 0.198 148 Q C 2.300 178.255 176.000 -0.075 0.000 0.960 148 Q CA 1.246 57.027 55.803 -0.036 0.000 0.847 148 Q CB -0.017 28.701 28.738 -0.032 0.000 0.915 148 Q HN 0.549 nan 8.270 nan 0.000 0.448 149 I N -0.220 120.293 120.570 -0.096 0.000 2.163 149 I HA -0.213 3.948 4.170 -0.015 0.000 0.240 149 I C 2.114 178.103 176.117 -0.213 0.000 1.081 149 I CA 0.944 62.137 61.300 -0.178 0.000 1.353 149 I CB -0.104 37.759 38.000 -0.229 0.000 1.054 149 I HN -0.057 nan 8.210 nan 0.000 0.407 150 V N -0.584 119.226 119.914 -0.174 0.000 2.725 150 V HA 0.019 4.130 4.120 -0.015 0.000 0.247 150 V C 0.850 176.876 176.094 -0.114 0.000 1.058 150 V CA 0.317 62.516 62.300 -0.168 0.000 1.080 150 V CB -0.634 31.121 31.823 -0.114 0.000 0.713 150 V HN 0.416 nan 8.190 nan 0.000 0.465 151 R N -0.041 120.413 120.500 -0.076 0.000 3.092 151 R HA -0.142 4.189 4.340 -0.015 0.000 0.245 151 R C -2.299 173.976 176.300 -0.042 0.000 0.881 151 R CA 0.228 56.296 56.100 -0.053 0.000 0.614 151 R CB -1.739 28.522 30.300 -0.064 0.000 1.128 151 R HN 0.461 nan 8.270 nan 0.000 0.483 152 P HA 0.045 nan 4.420 nan 0.000 0.276 152 P C 0.025 177.325 177.300 -0.000 0.000 1.244 152 P CA -0.291 62.807 63.100 -0.004 0.000 0.801 152 P CB 0.705 32.418 31.700 0.022 0.000 1.006 153 D N 0.981 121.386 120.400 0.008 0.000 2.183 153 D HA -0.040 4.591 4.640 -0.015 0.000 0.203 153 D C 0.556 176.852 176.300 -0.006 0.000 0.969 153 D CA 1.351 55.354 54.000 0.005 0.000 0.842 153 D CB 0.436 41.245 40.800 0.014 0.000 0.957 153 D HN 0.402 nan 8.370 nan 0.000 0.484 154 R N -0.163 120.339 120.500 0.004 0.000 2.651 154 R HA 0.554 4.885 4.340 -0.015 0.000 0.278 154 R C -1.329 174.913 176.300 -0.097 0.000 1.010 154 R CA -0.601 55.440 56.100 -0.098 0.000 0.896 154 R CB 3.259 33.470 30.300 -0.150 0.000 1.211 154 R HN -0.168 nan 8.270 nan 0.000 0.456 155 V N 3.556 123.328 119.914 -0.236 0.000 2.656 155 V HA 0.613 4.724 4.120 -0.015 0.000 0.307 155 V C -1.616 174.251 176.094 -0.378 0.000 1.051 155 V CA -0.632 61.579 62.300 -0.149 0.000 0.893 155 V CB 1.577 33.409 31.823 0.015 0.000 0.999 155 V HN 0.585 nan 8.190 nan 0.000 0.426 156 F N 6.738 126.514 119.950 -0.290 0.000 2.444 156 F HA 0.754 5.271 4.527 -0.016 0.000 0.342 156 F C -0.455 175.052 175.800 -0.489 0.000 1.121 156 F CA -0.512 57.357 58.000 -0.218 0.000 0.997 156 F CB 1.739 40.662 39.000 -0.127 0.000 1.130 156 F HN 0.350 nan 8.300 nan 0.000 0.454 157 F N 0.567 120.616 119.950 0.165 0.000 2.588 157 F HA 0.642 5.159 4.527 -0.017 0.000 0.310 157 F C 0.553 176.427 175.800 0.122 0.000 1.082 157 F CA -1.331 56.746 58.000 0.129 0.000 0.929 157 F CB 1.771 40.814 39.000 0.071 0.000 1.254 157 F HN 0.533 nan 8.300 nan 0.000 0.455 158 G N 0.734 109.715 108.800 0.302 0.000 2.527 158 G HA2 0.232 4.183 3.960 -0.015 0.000 0.248 158 G HA3 0.232 4.183 3.960 -0.015 0.000 0.248 158 G C 0.330 175.361 174.900 0.219 0.000 1.231 158 G CA -0.348 44.879 45.100 0.212 0.000 0.838 158 G HN 0.841 nan 8.290 nan 0.000 0.570 159 E N 0.398 120.717 120.200 0.198 0.000 2.427 159 E HA -0.074 4.267 4.350 -0.015 0.000 0.196 159 E C 2.087 178.829 176.600 0.238 0.000 1.028 159 E CA 0.120 56.665 56.400 0.242 0.000 0.864 159 E CB 0.202 30.045 29.700 0.238 0.000 0.813 159 E HN 0.578 nan 8.360 nan 0.000 0.514 160 K N 1.187 121.694 120.400 0.179 0.000 2.032 160 K HA -0.129 4.182 4.320 -0.015 0.000 0.209 160 K C 0.247 176.958 176.600 0.186 0.000 1.048 160 K CA 1.010 57.389 56.287 0.153 0.000 0.927 160 K CB 0.130 32.701 32.500 0.117 0.000 0.712 160 K HN 0.024 nan 8.250 nan 0.000 0.441 161 D N 0.682 121.202 120.400 0.199 0.000 2.631 161 D HA -0.031 4.599 4.640 -0.015 0.000 0.227 161 D C 0.350 176.766 176.300 0.194 0.000 1.146 161 D CA -0.028 54.101 54.000 0.215 0.000 1.009 161 D CB 0.249 41.184 40.800 0.225 0.000 1.057 161 D HN 0.214 nan 8.370 nan 0.000 0.509 162 Y N 1.795 122.148 120.300 0.088 0.000 2.181 162 Y HA -0.266 4.276 4.550 -0.014 0.000 0.288 162 Y C 2.469 178.361 175.900 -0.015 0.000 1.146 162 Y CA 1.829 59.953 58.100 0.039 0.000 1.164 162 Y CB 0.266 38.750 38.460 0.040 0.000 0.982 162 Y HN 0.220 nan 8.280 nan 0.000 0.515 163 Q N -0.101 119.743 119.800 0.072 0.000 2.124 163 Q HA -0.288 4.043 4.340 -0.015 0.000 0.202 163 Q C 2.393 178.167 176.000 -0.377 0.000 0.977 163 Q CA 1.827 57.551 55.803 -0.131 0.000 0.850 163 Q CB -0.235 28.494 28.738 -0.015 0.000 0.901 163 Q HN 0.689 nan 8.270 nan 0.000 0.429 164 Q N 0.001 119.695 119.800 -0.177 0.000 2.050 164 Q HA -0.211 4.120 4.340 -0.015 0.000 0.202 164 Q C 2.160 177.953 176.000 -0.345 0.000 0.980 164 Q CA 1.485 57.175 55.803 -0.188 0.000 0.840 164 Q CB -0.194 28.636 28.738 0.152 0.000 0.898 164 Q HN 0.455 nan 8.270 nan 0.000 0.424 165 L N 0.384 121.413 121.223 -0.324 0.000 2.012 165 L HA -0.172 4.159 4.340 -0.015 0.000 0.210 165 L C 2.210 178.815 176.870 -0.443 0.000 1.073 165 L CA 1.624 56.223 54.840 -0.402 0.000 0.748 165 L CB -0.739 41.133 42.059 -0.311 0.000 0.891 165 L HN 0.147 nan 8.230 nan 0.000 0.431 166 V N -0.370 119.234 119.914 -0.517 0.000 2.295 166 V HA -0.312 3.799 4.120 -0.015 0.000 0.246 166 V C 2.608 178.490 176.094 -0.354 0.000 1.049 166 V CA 2.071 64.111 62.300 -0.433 0.000 1.024 166 V CB -0.609 30.962 31.823 -0.419 0.000 0.648 166 V HN 0.460 nan 8.190 nan 0.000 0.447 167 L N -0.758 120.222 121.223 -0.405 0.000 2.083 167 L HA -0.174 4.157 4.340 -0.015 0.000 0.209 167 L C 2.325 179.005 176.870 -0.318 0.000 1.083 167 L CA 1.552 56.166 54.840 -0.375 0.000 0.752 167 L CB -0.467 41.292 42.059 -0.499 0.000 0.899 167 L HN 0.280 nan 8.230 nan 0.000 0.433 168 I N -0.598 119.762 120.570 -0.350 0.000 2.226 168 I HA -0.284 3.877 4.170 -0.015 0.000 0.245 168 I C 2.684 178.659 176.117 -0.236 0.000 1.100 168 I CA 1.203 62.314 61.300 -0.316 0.000 1.374 168 I CB -0.290 37.405 38.000 -0.509 0.000 1.057 168 I HN 0.168 nan 8.210 nan 0.000 0.413 169 R N 0.437 120.795 120.500 -0.236 0.000 2.105 169 R HA -0.198 4.133 4.340 -0.015 0.000 0.239 169 R C 2.324 178.522 176.300 -0.171 0.000 1.135 169 R CA 1.404 57.400 56.100 -0.175 0.000 0.967 169 R CB -0.305 29.892 30.300 -0.172 0.000 0.861 169 R HN 0.505 nan 8.270 nan 0.000 0.442 170 Q N 0.307 119.984 119.800 -0.205 0.000 2.079 170 Q HA -0.156 4.175 4.340 -0.015 0.000 0.200 170 Q C 2.202 178.045 176.000 -0.261 0.000 0.974 170 Q CA 1.086 56.764 55.803 -0.208 0.000 0.840 170 Q CB -0.190 28.419 28.738 -0.216 0.000 0.898 170 Q HN 0.210 nan 8.270 nan 0.000 0.430 171 L N 0.508 121.558 121.223 -0.288 0.000 1.990 171 L HA -0.205 4.125 4.340 -0.015 0.000 0.213 171 L C 2.185 178.901 176.870 -0.257 0.000 1.072 171 L CA 1.599 56.219 54.840 -0.368 0.000 0.755 171 L CB -0.597 41.321 42.059 -0.236 0.000 0.889 171 L HN -0.018 nan 8.230 nan 0.000 0.432 172 V N 0.136 119.970 119.914 -0.134 0.000 2.287 172 V HA -0.333 3.778 4.120 -0.015 0.000 0.248 172 V C 2.789 178.855 176.094 -0.047 0.000 1.053 172 V CA 1.858 64.127 62.300 -0.052 0.000 1.027 172 V CB -1.416 30.382 31.823 -0.040 0.000 0.646 172 V HN 0.662 nan 8.190 nan 0.000 0.447 173 A N -0.119 122.651 122.820 -0.083 0.000 1.873 173 A HA -0.225 4.086 4.320 -0.015 0.000 0.215 173 A C 1.982 179.535 177.584 -0.051 0.000 1.186 173 A CA 1.970 53.970 52.037 -0.061 0.000 0.616 173 A CB -0.634 18.321 19.000 -0.076 0.000 0.823 173 A HN 0.544 nan 8.150 nan 0.000 0.442 174 D N -1.001 119.324 120.400 -0.126 0.000 2.178 174 D HA -0.054 4.577 4.640 -0.015 0.000 0.202 174 D C 0.832 177.185 176.300 0.088 0.000 0.974 174 D CA 0.932 54.864 54.000 -0.112 0.000 0.841 174 D CB -0.235 40.387 40.800 -0.296 0.000 0.953 174 D HN 0.421 nan 8.370 nan 0.000 0.478 175 F N 0.121 120.058 119.950 -0.022 0.000 2.664 175 F HA 0.163 4.684 4.527 -0.010 0.000 0.303 175 F C 0.192 175.983 175.800 -0.017 0.000 1.092 175 F CA -0.763 57.227 58.000 -0.017 0.000 1.305 175 F CB -1.063 37.929 39.000 -0.014 0.000 1.054 175 F HN -0.160 nan 8.300 nan 0.000 0.565 176 N N 0.148 118.936 118.700 0.146 0.000 2.754 176 N HA -0.218 4.513 4.740 -0.015 0.000 0.248 176 N C -0.644 174.904 175.510 0.063 0.000 1.093 176 N CA 0.181 53.276 53.050 0.075 0.000 0.699 176 N CB -1.790 36.732 38.487 0.059 0.000 1.016 176 N HN 0.186 nan 8.380 nan 0.000 0.552 177 L N -0.010 121.258 121.223 0.075 0.000 2.416 177 L HA 0.142 4.473 4.340 -0.015 0.000 0.272 177 L C 0.894 177.780 176.870 0.026 0.000 1.161 177 L CA 0.080 54.954 54.840 0.057 0.000 0.845 177 L CB 0.390 42.492 42.059 0.072 0.000 1.119 177 L HN 0.111 nan 8.230 nan 0.000 0.464 178 D N 3.191 123.601 120.400 0.016 0.000 2.943 178 D HA 0.291 4.921 4.640 -0.015 0.000 0.249 178 D C -0.894 175.406 176.300 -0.000 0.000 1.231 178 D CA 0.115 54.117 54.000 0.004 0.000 0.979 178 D CB 0.388 41.187 40.800 -0.001 0.000 1.053 178 D HN 0.159 nan 8.370 nan 0.000 0.504 179 V N 0.592 120.506 119.914 -0.000 0.000 2.971 179 V HA 0.786 4.897 4.120 -0.015 0.000 0.309 179 V C -1.237 174.844 176.094 -0.022 0.000 1.130 179 V CA -0.820 61.475 62.300 -0.007 0.000 0.964 179 V CB 2.007 33.835 31.823 0.008 0.000 1.029 179 V HN 0.303 nan 8.190 nan 0.000 0.427 180 A N 5.109 127.902 122.820 -0.045 0.000 2.274 180 A HA 0.747 5.058 4.320 -0.015 0.000 0.309 180 A C -0.600 176.920 177.584 -0.108 0.000 1.226 180 A CA -0.409 51.586 52.037 -0.070 0.000 0.853 180 A CB 1.037 19.989 19.000 -0.080 0.000 1.146 180 A HN 1.077 nan 8.150 nan 0.000 0.518 181 V N 3.592 123.459 119.914 -0.079 0.000 2.432 181 V HA 0.323 4.434 4.120 -0.015 0.000 0.275 181 V C -0.104 175.921 176.094 -0.116 0.000 1.043 181 V CA -0.310 61.956 62.300 -0.056 0.000 0.925 181 V CB 1.190 33.012 31.823 -0.001 0.000 0.985 181 V HN 0.579 nan 8.190 nan 0.000 0.466 182 V N 4.307 124.091 119.914 -0.218 0.000 2.378 182 V HA 0.622 4.733 4.120 -0.015 0.000 0.288 182 V C 0.722 176.804 176.094 -0.021 0.000 1.016 182 V CA -0.419 61.746 62.300 -0.225 0.000 0.840 182 V CB 1.604 33.071 31.823 -0.593 0.000 0.994 182 V HN 0.947 nan 8.190 nan 0.000 0.431 183 G N 3.708 112.540 108.800 0.054 0.000 2.338 183 G HA2 0.544 4.495 3.960 -0.015 0.000 0.298 183 G HA3 0.544 4.495 3.960 -0.015 0.000 0.298 183 G C -0.751 174.238 174.900 0.148 0.000 1.140 183 G CA -0.292 44.886 45.100 0.129 0.000 0.860 183 G HN 0.533 nan 8.290 nan 0.000 0.470 184 V N 4.923 124.946 119.914 0.182 0.000 2.417 184 V HA 0.296 4.407 4.120 -0.015 0.000 0.291 184 V C -1.965 174.213 176.094 0.140 0.000 1.024 184 V CA -1.666 60.735 62.300 0.168 0.000 0.861 184 V CB 2.064 34.002 31.823 0.192 0.000 0.985 184 V HN 0.586 nan 8.190 nan 0.000 0.436 185 P HA 0.045 nan 4.420 nan 0.000 0.265 185 P C 0.082 177.436 177.300 0.090 0.000 1.187 185 P CA 0.204 63.362 63.100 0.097 0.000 0.766 185 P CB 0.139 31.884 31.700 0.075 0.000 0.820 186 T N 2.581 117.186 114.554 0.085 0.000 2.871 186 T HA 0.082 4.423 4.350 -0.015 0.000 0.296 186 T C 0.482 175.216 174.700 0.056 0.000 0.998 186 T CA -0.129 62.015 62.100 0.075 0.000 1.162 186 T CB -0.092 68.817 68.868 0.068 0.000 0.947 186 T HN 0.056 nan 8.240 nan 0.000 0.536 187 V N 5.815 125.762 119.914 0.055 0.000 2.614 187 V HA 0.300 4.411 4.120 -0.015 0.000 0.291 187 V C 0.703 176.809 176.094 0.022 0.000 1.049 187 V CA -0.070 62.255 62.300 0.043 0.000 1.038 187 V CB 0.640 32.497 31.823 0.056 0.000 0.980 187 V HN 0.736 nan 8.190 nan 0.000 0.481 188 R N 2.644 123.153 120.500 0.016 0.000 2.750 188 R HA 0.471 4.802 4.340 -0.015 0.000 0.281 188 R C -0.615 175.684 176.300 -0.002 0.000 0.972 188 R CA -0.968 55.134 56.100 0.003 0.000 0.912 188 R CB 1.878 32.183 30.300 0.009 0.000 1.187 188 R HN 0.619 nan 8.270 nan 0.000 0.464 189 E N 0.752 120.945 120.200 -0.012 0.000 2.428 189 E HA -0.003 4.338 4.350 -0.015 0.000 0.257 189 E C 0.931 177.528 176.600 -0.004 0.000 1.197 189 E CA 0.240 56.634 56.400 -0.011 0.000 0.974 189 E CB 0.565 30.254 29.700 -0.018 0.000 0.976 189 E HN 0.770 nan 8.360 nan 0.000 0.463 190 A N 1.580 124.398 122.820 -0.004 0.000 1.978 190 A HA -0.218 4.093 4.320 -0.015 0.000 0.220 190 A C 1.269 178.852 177.584 -0.002 0.000 1.170 190 A CA 2.144 54.180 52.037 -0.001 0.000 0.636 190 A CB -0.418 18.581 19.000 -0.002 0.000 0.810 190 A HN 0.578 nan 8.150 nan 0.000 0.448 191 D N -2.965 117.432 120.400 -0.005 0.000 2.339 191 D HA 0.317 4.948 4.640 -0.015 0.000 0.217 191 D C 1.112 177.410 176.300 -0.004 0.000 1.050 191 D CA 0.947 54.944 54.000 -0.005 0.000 0.856 191 D CB -0.301 40.495 40.800 -0.007 0.000 0.922 191 D HN 0.763 nan 8.370 nan 0.000 0.518 192 G N 0.060 108.858 108.800 -0.002 0.000 2.201 192 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.212 192 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.212 192 G C -0.065 174.833 174.900 -0.002 0.000 0.994 192 G CA -0.075 45.026 45.100 0.001 0.000 0.644 192 G HN 0.425 nan 8.290 nan 0.000 0.508 193 L N 2.412 123.630 121.223 -0.008 0.000 2.513 193 L HA 0.667 4.998 4.340 -0.015 0.000 0.272 193 L C 1.053 177.912 176.870 -0.018 0.000 1.187 193 L CA 0.307 55.139 54.840 -0.014 0.000 0.895 193 L CB 0.286 42.333 42.059 -0.019 0.000 1.147 193 L HN 0.959 nan 8.230 nan 0.000 0.483 194 A N 6.841 129.652 122.820 -0.015 0.000 2.520 194 A HA 0.205 4.515 4.320 -0.015 0.000 0.245 194 A C 0.505 178.058 177.584 -0.051 0.000 1.072 194 A CA -0.227 51.800 52.037 -0.016 0.000 0.761 194 A CB -0.237 18.764 19.000 0.002 0.000 1.004 194 A HN 0.848 nan 8.150 nan 0.000 0.499 195 M N 2.164 121.717 119.600 -0.078 0.000 2.249 195 M HA 0.289 4.760 4.480 -0.015 0.000 0.340 195 M C 0.547 176.673 176.300 -0.291 0.000 1.166 195 M CA 0.889 56.068 55.300 -0.201 0.000 1.115 195 M CB 0.624 33.085 32.600 -0.231 0.000 1.606 195 M HN 0.866 nan 8.290 nan 0.000 0.448 196 S N 0.312 115.779 115.700 -0.389 0.000 2.578 196 S HA 0.213 4.674 4.470 -0.015 0.000 0.285 196 S C 0.533 175.042 174.600 -0.152 0.000 1.126 196 S CA -0.286 57.778 58.200 -0.228 0.000 0.878 196 S CB 1.005 64.174 63.200 -0.050 0.000 1.091 196 S HN 0.810 nan 8.310 nan 0.000 0.450 197 S N 3.476 119.203 115.700 0.044 0.000 2.442 197 S HA -0.063 4.398 4.470 -0.015 0.000 0.236 197 S C 1.544 176.222 174.600 0.131 0.000 1.007 197 S CA 0.632 58.912 58.200 0.134 0.000 0.965 197 S CB -0.446 62.901 63.200 0.247 0.000 0.773 197 S HN 0.753 nan 8.310 nan 0.000 0.504 198 R N 1.471 122.063 120.500 0.154 0.000 2.189 198 R HA 0.095 4.425 4.340 -0.015 0.000 0.223 198 R C 1.584 177.993 176.300 0.182 0.000 1.092 198 R CA 0.963 57.218 56.100 0.258 0.000 0.989 198 R CB -0.462 29.929 30.300 0.152 0.000 0.876 198 R HN 0.421 nan 8.270 nan 0.000 0.457 199 N N 1.485 120.210 118.700 0.041 0.000 2.205 199 N HA -0.199 4.532 4.740 -0.015 0.000 0.186 199 N C 1.672 177.157 175.510 -0.041 0.000 1.015 199 N CA 1.361 54.409 53.050 -0.004 0.000 0.862 199 N CB -0.287 38.173 38.487 -0.045 0.000 0.986 199 N HN 0.429 nan 8.380 nan 0.000 0.429 200 R N -0.322 120.096 120.500 -0.137 0.000 2.193 200 R HA -0.092 4.238 4.340 -0.015 0.000 0.229 200 R C 1.004 177.122 176.300 -0.303 0.000 1.110 200 R CA 1.042 56.988 56.100 -0.256 0.000 0.988 200 R CB -0.710 29.366 30.300 -0.374 0.000 0.871 200 R HN 0.268 nan 8.270 nan 0.000 0.458 201 Y N 1.576 121.873 120.300 -0.006 0.000 2.561 201 Y HA 0.175 4.715 4.550 -0.016 0.000 0.291 201 Y C 0.855 176.750 175.900 -0.009 0.000 1.141 201 Y CA -0.048 58.049 58.100 -0.007 0.000 1.303 201 Y CB 0.017 38.473 38.460 -0.007 0.000 1.015 201 Y HN -0.082 nan 8.280 nan 0.000 0.547 202 L N 2.144 123.422 121.223 0.090 0.000 2.360 202 L HA 0.113 4.444 4.340 -0.015 0.000 0.276 202 L C 0.304 177.190 176.870 0.027 0.000 1.121 202 L CA -0.688 54.184 54.840 0.053 0.000 0.845 202 L CB 0.158 42.233 42.059 0.028 0.000 1.143 202 L HN 0.200 nan 8.230 nan 0.000 0.452 203 D N 3.713 124.130 120.400 0.028 0.000 2.384 203 D HA 0.110 4.741 4.640 -0.015 0.000 0.244 203 D C -1.978 174.325 176.300 0.005 0.000 1.251 203 D CA -1.629 52.379 54.000 0.014 0.000 0.961 203 D CB 0.242 41.052 40.800 0.016 0.000 1.116 203 D HN 0.160 nan 8.370 nan 0.000 0.484 204 P HA -0.080 nan 4.420 nan 0.000 0.217 204 P C 1.220 178.519 177.300 -0.002 0.000 1.150 204 P CA 2.262 65.361 63.100 -0.002 0.000 0.832 204 P CB -0.115 31.582 31.700 -0.003 0.000 0.787 205 A N -0.232 122.588 122.820 -0.000 0.000 1.902 205 A HA -0.267 4.044 4.320 -0.015 0.000 0.217 205 A C 2.237 179.820 177.584 -0.001 0.000 1.181 205 A CA 1.688 53.724 52.037 -0.001 0.000 0.623 205 A CB -1.337 17.663 19.000 -0.001 0.000 0.818 205 A HN 0.198 nan 8.150 nan 0.000 0.443 206 Q N -1.327 118.473 119.800 0.001 0.000 2.119 206 Q HA -0.170 4.161 4.340 -0.015 0.000 0.201 206 Q C 2.322 178.322 176.000 -0.000 0.000 0.972 206 Q CA 1.552 57.356 55.803 0.002 0.000 0.847 206 Q CB -0.155 28.589 28.738 0.009 0.000 0.903 206 Q HN 0.572 nan 8.270 nan 0.000 0.433 207 R N 0.978 121.477 120.500 -0.000 0.000 2.092 207 R HA -0.051 4.280 4.340 -0.015 0.000 0.231 207 R C 1.883 178.179 176.300 -0.007 0.000 1.119 207 R CA 1.500 57.598 56.100 -0.004 0.000 0.970 207 R CB -0.567 29.729 30.300 -0.007 0.000 0.864 207 R HN 0.225 nan 8.270 nan 0.000 0.440 208 A N 0.290 123.106 122.820 -0.006 0.000 1.898 208 A HA 0.044 4.355 4.320 -0.015 0.000 0.216 208 A C 2.357 179.937 177.584 -0.007 0.000 1.181 208 A CA 1.543 53.575 52.037 -0.007 0.000 0.620 208 A CB -1.013 17.983 19.000 -0.006 0.000 0.819 208 A HN 0.463 nan 8.150 nan 0.000 0.442 209 A N -0.195 122.621 122.820 -0.007 0.000 1.969 209 A HA 0.224 4.535 4.320 -0.015 0.000 0.218 209 A C 2.382 179.960 177.584 -0.010 0.000 1.169 209 A CA 1.723 53.755 52.037 -0.008 0.000 0.635 209 A CB -0.837 18.159 19.000 -0.008 0.000 0.810 209 A HN 1.052 nan 8.150 nan 0.000 0.445 210 A N -0.631 122.183 122.820 -0.010 0.000 2.070 210 A HA -0.004 4.307 4.320 -0.015 0.000 0.220 210 A C 2.153 179.730 177.584 -0.013 0.000 1.159 210 A CA 1.471 53.501 52.037 -0.012 0.000 0.656 210 A CB -0.877 18.116 19.000 -0.010 0.000 0.800 210 A HN 0.723 nan 8.150 nan 0.000 0.453 211 V N -0.267 119.641 119.914 -0.011 0.000 2.720 211 V HA -0.171 3.939 4.120 -0.015 0.000 0.256 211 V C 2.625 178.713 176.094 -0.009 0.000 1.082 211 V CA 1.907 64.202 62.300 -0.009 0.000 1.101 211 V CB -0.678 31.140 31.823 -0.008 0.000 0.693 211 V HN 0.607 nan 8.190 nan 0.000 0.479 212 A N -0.477 122.337 122.820 -0.010 0.000 2.019 212 A HA -0.131 4.180 4.320 -0.015 0.000 0.219 212 A C 2.004 179.582 177.584 -0.011 0.000 1.164 212 A CA 1.822 53.853 52.037 -0.010 0.000 0.644 212 A CB -0.464 18.529 19.000 -0.012 0.000 0.805 212 A HN 0.521 nan 8.150 nan 0.000 0.449 213 L N 0.548 121.761 121.223 -0.015 0.000 1.994 213 L HA -0.187 4.144 4.340 -0.015 0.000 0.208 213 L C 3.070 179.935 176.870 -0.008 0.000 1.071 213 L CA 2.493 57.322 54.840 -0.017 0.000 0.745 213 L CB -0.772 41.273 42.059 -0.025 0.000 0.892 213 L HN 0.562 nan 8.230 nan 0.000 0.431 214 S N -0.977 114.721 115.700 -0.004 0.000 2.387 214 S HA -0.087 4.373 4.470 -0.015 0.000 0.226 214 S C 2.136 176.742 174.600 0.009 0.000 1.026 214 S CA 0.674 58.876 58.200 0.003 0.000 0.972 214 S CB -0.765 62.438 63.200 0.004 0.000 0.814 214 S HN 0.309 nan 8.310 nan 0.000 0.477 215 A N 2.247 125.069 122.820 0.004 0.000 1.902 215 A HA 0.285 4.596 4.320 -0.015 0.000 0.217 215 A C 2.533 180.124 177.584 0.012 0.000 1.181 215 A CA 1.751 53.792 52.037 0.006 0.000 0.623 215 A CB -1.472 17.528 19.000 -0.001 0.000 0.818 215 A HN 0.843 nan 8.150 nan 0.000 0.443 216 A N -0.293 122.531 122.820 0.007 0.000 1.902 216 A HA -0.026 4.285 4.320 -0.015 0.000 0.217 216 A C 2.180 179.773 177.584 0.016 0.000 1.181 216 A CA 1.509 53.552 52.037 0.009 0.000 0.623 216 A CB -0.541 18.459 19.000 0.001 0.000 0.818 216 A HN 0.476 nan 8.150 nan 0.000 0.443 217 L N -0.287 120.944 121.223 0.014 0.000 2.044 217 L HA -0.135 4.196 4.340 -0.015 0.000 0.205 217 L C 3.058 179.947 176.870 0.032 0.000 1.075 217 L CA 1.787 56.635 54.840 0.013 0.000 0.747 217 L CB -1.065 40.996 42.059 0.003 0.000 0.903 217 L HN 0.639 nan 8.230 nan 0.000 0.435 218 T N -2.143 112.443 114.554 0.053 0.000 2.788 218 T HA -0.150 4.191 4.350 -0.015 0.000 0.268 218 T C 1.947 176.760 174.700 0.189 0.000 1.044 218 T CA 1.015 63.188 62.100 0.121 0.000 1.139 218 T CB -0.388 68.545 68.868 0.108 0.000 0.867 218 T HN 0.299 nan 8.240 nan 0.000 0.454 219 A N 2.036 124.915 122.820 0.100 0.000 1.902 219 A HA 0.311 4.622 4.320 -0.015 0.000 0.217 219 A C 2.873 180.511 177.584 0.090 0.000 1.181 219 A CA 1.975 54.065 52.037 0.088 0.000 0.623 219 A CB -1.465 17.558 19.000 0.039 0.000 0.818 219 A HN 0.782 nan 8.150 nan 0.000 0.443 220 A N -0.106 122.746 122.820 0.053 0.000 1.908 220 A HA 0.125 4.436 4.320 -0.015 0.000 0.218 220 A C 2.507 180.096 177.584 0.008 0.000 1.181 220 A CA 2.197 54.249 52.037 0.026 0.000 0.627 220 A CB -1.041 17.965 19.000 0.009 0.000 0.818 220 A HN 1.103 nan 8.150 nan 0.000 0.445 221 A N -0.922 121.893 122.820 -0.008 0.000 1.933 221 A HA -0.158 4.152 4.320 -0.015 0.000 0.218 221 A C 1.930 179.380 177.584 -0.224 0.000 1.175 221 A CA 1.942 53.907 52.037 -0.121 0.000 0.628 221 A CB -0.790 18.113 19.000 -0.162 0.000 0.814 221 A HN 0.699 nan 8.150 nan 0.000 0.444 222 H N -0.941 118.125 119.070 -0.007 0.000 2.448 222 H HA 0.290 4.837 4.556 -0.015 0.000 0.292 222 H C 2.277 177.603 175.328 -0.004 0.000 1.035 222 H CA 0.957 57.002 56.048 -0.005 0.000 1.349 222 H CB -0.036 29.724 29.762 -0.004 0.000 1.425 222 H HN 0.502 nan 8.280 nan 0.000 0.539 223 A N 0.858 123.732 122.820 0.090 0.000 2.121 223 A HA 0.028 4.339 4.320 -0.015 0.000 0.218 223 A C 2.346 179.941 177.584 0.018 0.000 1.154 223 A CA 1.032 53.098 52.037 0.048 0.000 0.679 223 A CB -0.719 18.303 19.000 0.037 0.000 0.795 223 A HN 0.451 nan 8.150 nan 0.000 0.458 224 A N 0.062 122.880 122.820 -0.004 0.000 2.121 224 A HA -0.042 4.269 4.320 -0.015 0.000 0.218 224 A C 2.277 179.852 177.584 -0.015 0.000 1.154 224 A CA 2.001 54.027 52.037 -0.019 0.000 0.679 224 A CB -1.264 17.711 19.000 -0.042 0.000 0.795 224 A HN 0.755 nan 8.150 nan 0.000 0.458 225 T N -2.438 112.110 114.554 -0.009 0.000 2.849 225 T HA 0.016 4.357 4.350 -0.015 0.000 0.270 225 T C 1.531 176.232 174.700 0.001 0.000 1.066 225 T CA 1.440 63.539 62.100 -0.003 0.000 1.130 225 T CB -0.370 68.502 68.868 0.007 0.000 0.864 225 T HN 0.593 nan 8.240 nan 0.000 0.481 226 A N 0.793 123.615 122.820 0.004 0.000 2.275 226 A HA 0.659 4.969 4.320 -0.015 0.000 0.212 226 A C 1.269 178.854 177.584 0.002 0.000 1.201 226 A CA 0.291 52.330 52.037 0.005 0.000 0.843 226 A CB -0.707 18.298 19.000 0.009 0.000 0.873 226 A HN 1.388 nan 8.150 nan 0.000 0.492 227 G N -2.682 106.117 108.800 -0.002 0.000 2.541 227 G HA2 0.314 4.265 3.960 -0.015 0.000 0.686 227 G HA3 0.314 4.265 3.960 -0.015 0.000 0.686 227 G C 0.719 175.616 174.900 -0.004 0.000 1.286 227 G CA -0.223 44.875 45.100 -0.003 0.000 0.894 227 G HN 1.167 nan 8.290 nan 0.000 0.575 228 A N -0.797 122.020 122.820 -0.005 0.000 1.902 228 A HA 0.019 4.330 4.320 -0.015 0.000 0.217 228 A C 2.297 179.880 177.584 -0.001 0.000 1.181 228 A CA 2.750 54.784 52.037 -0.005 0.000 0.623 228 A CB -0.502 18.495 19.000 -0.005 0.000 0.818 228 A HN 1.234 nan 8.150 nan 0.000 0.443 229 Q N -0.222 119.578 119.800 0.001 0.000 2.079 229 Q HA -0.000 4.330 4.340 -0.015 0.000 0.200 229 Q C 2.064 178.067 176.000 0.005 0.000 0.974 229 Q CA 1.997 57.802 55.803 0.003 0.000 0.840 229 Q CB -0.608 28.132 28.738 0.003 0.000 0.898 229 Q HN 0.560 nan 8.270 nan 0.000 0.430 230 A N 0.182 123.005 122.820 0.004 0.000 1.940 230 A HA -0.106 4.205 4.320 -0.015 0.000 0.219 230 A C 2.250 179.839 177.584 0.008 0.000 1.176 230 A CA 1.924 53.965 52.037 0.007 0.000 0.631 230 A CB -1.121 17.884 19.000 0.007 0.000 0.814 230 A HN 0.503 nan 8.150 nan 0.000 0.446 231 A N -0.377 122.446 122.820 0.005 0.000 1.855 231 A HA -0.005 4.306 4.320 -0.015 0.000 0.215 231 A C 2.183 179.771 177.584 0.007 0.000 1.191 231 A CA 1.453 53.493 52.037 0.005 0.000 0.613 231 A CB -0.628 18.369 19.000 -0.004 0.000 0.829 231 A HN 0.452 nan 8.150 nan 0.000 0.442 232 L N -0.451 120.775 121.223 0.007 0.000 2.046 232 L HA -0.202 4.129 4.340 -0.015 0.000 0.208 232 L C 2.093 178.969 176.870 0.011 0.000 1.077 232 L CA 1.484 56.330 54.840 0.010 0.000 0.747 232 L CB -0.561 41.505 42.059 0.011 0.000 0.896 232 L HN 0.317 nan 8.230 nan 0.000 0.432 233 D N -0.050 120.356 120.400 0.010 0.000 2.117 233 D HA -0.143 4.488 4.640 -0.015 0.000 0.198 233 D C 2.239 178.545 176.300 0.009 0.000 0.982 233 D CA 1.411 55.417 54.000 0.009 0.000 0.828 233 D CB -0.125 40.680 40.800 0.008 0.000 0.967 233 D HN 0.301 nan 8.370 nan 0.000 0.464 234 A N 1.032 123.859 122.820 0.011 0.000 1.908 234 A HA -0.097 4.214 4.320 -0.015 0.000 0.218 234 A C 2.304 179.895 177.584 0.012 0.000 1.181 234 A CA 2.416 54.461 52.037 0.013 0.000 0.627 234 A CB -0.806 18.205 19.000 0.019 0.000 0.818 234 A HN 0.243 nan 8.150 nan 0.000 0.445 235 A N -0.475 122.353 122.820 0.013 0.000 1.898 235 A HA -0.116 4.194 4.320 -0.015 0.000 0.216 235 A C 2.179 179.767 177.584 0.007 0.000 1.181 235 A CA 2.057 54.100 52.037 0.011 0.000 0.620 235 A CB -0.418 18.589 19.000 0.011 0.000 0.819 235 A HN 0.451 nan 8.150 nan 0.000 0.442 236 R N 0.330 120.835 120.500 0.008 0.000 2.096 236 R HA 0.000 4.331 4.340 -0.015 0.000 0.235 236 R C 2.091 178.393 176.300 0.003 0.000 1.127 236 R CA 1.852 57.956 56.100 0.006 0.000 0.968 236 R CB -0.917 29.389 30.300 0.009 0.000 0.861 236 R HN 0.384 nan 8.270 nan 0.000 0.440 237 A N -0.272 122.551 122.820 0.004 0.000 1.902 237 A HA -0.104 4.207 4.320 -0.015 0.000 0.217 237 A C 2.320 179.905 177.584 0.001 0.000 1.181 237 A CA 1.810 53.849 52.037 0.003 0.000 0.623 237 A CB -0.754 18.248 19.000 0.004 0.000 0.818 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.051 119.966 119.914 0.001 0.000 2.295 238 V HA -0.256 3.855 4.120 -0.015 0.000 0.246 238 V C 2.571 178.663 176.094 -0.004 0.000 1.049 238 V CA 2.000 64.299 62.300 -0.001 0.000 1.024 238 V CB -0.785 31.039 31.823 0.001 0.000 0.648 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.251 120.970 121.223 -0.005 0.000 2.083 239 L HA -0.181 4.150 4.340 -0.015 0.000 0.209 239 L C 2.277 179.142 176.870 -0.008 0.000 1.083 239 L CA 1.423 56.258 54.840 -0.009 0.000 0.752 239 L CB -0.737 41.315 42.059 -0.012 0.000 0.899 239 L HN 0.319 nan 8.230 nan 0.000 0.433 240 D N 0.228 120.625 120.400 -0.005 0.000 2.263 240 D HA -0.127 4.503 4.640 -0.015 0.000 0.208 240 D C 2.019 178.316 176.300 -0.004 0.000 0.971 240 D CA 1.269 55.266 54.000 -0.004 0.000 0.867 240 D CB 0.118 40.917 40.800 -0.002 0.000 0.929 240 D HN 0.332 nan 8.370 nan 0.000 0.492 241 A N -0.084 122.734 122.820 -0.004 0.000 2.208 241 A HA 0.406 4.716 4.320 -0.015 0.000 0.209 241 A C 1.117 178.698 177.584 -0.006 0.000 1.161 241 A CA 0.384 52.418 52.037 -0.005 0.000 0.782 241 A CB 0.105 19.102 19.000 -0.004 0.000 0.816 241 A HN 0.152 nan 8.150 nan 0.000 0.477 242 A N 1.401 124.216 122.820 -0.007 0.000 2.305 242 A HA 0.647 4.958 4.320 -0.015 0.000 0.322 242 A C -2.542 175.037 177.584 -0.008 0.000 1.187 242 A CA -1.599 50.433 52.037 -0.008 0.000 0.825 242 A CB 0.393 19.386 19.000 -0.011 0.000 1.164 242 A HN 0.231 nan 8.150 nan 0.000 0.498 243 P HA 0.440 nan 4.420 nan 0.000 0.286 243 P C 0.571 177.866 177.300 -0.009 0.000 1.261 243 P CA 0.717 63.813 63.100 -0.007 0.000 0.821 243 P CB 1.303 33.000 31.700 -0.006 0.000 1.013 244 G N 0.953 109.748 108.800 -0.009 0.000 2.198 244 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.260 244 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.260 244 G C -0.240 174.652 174.900 -0.014 0.000 1.025 244 G CA -0.034 45.059 45.100 -0.010 0.000 0.769 244 G HN 0.522 nan 8.290 nan 0.000 0.507 245 V N 0.495 120.399 119.914 -0.016 0.000 2.304 245 V HA 0.712 4.823 4.120 -0.015 0.000 0.278 245 V C 0.600 176.678 176.094 -0.026 0.000 1.018 245 V CA -0.353 61.933 62.300 -0.023 0.000 0.814 245 V CB 1.372 33.181 31.823 -0.023 0.000 1.021 245 V HN 1.067 nan 8.190 nan 0.000 0.440 246 A N 5.468 128.270 122.820 -0.030 0.000 2.316 246 A HA 0.623 4.934 4.320 -0.015 0.000 0.311 246 A C -0.104 177.453 177.584 -0.046 0.000 1.339 246 A CA -0.313 51.706 52.037 -0.030 0.000 0.960 246 A CB 0.319 19.303 19.000 -0.026 0.000 1.152 246 A HN 0.626 nan 8.150 nan 0.000 0.547 247 V N 3.884 123.772 119.914 -0.043 0.000 2.470 247 V HA 0.048 4.159 4.120 -0.015 0.000 0.276 247 V C 0.552 176.610 176.094 -0.061 0.000 1.040 247 V CA 0.161 62.422 62.300 -0.065 0.000 1.008 247 V CB 0.735 32.531 31.823 -0.045 0.000 0.990 247 V HN 0.917 nan 8.190 nan 0.000 0.477 248 D N 2.941 123.271 120.400 -0.117 0.000 2.162 248 D HA 0.086 4.717 4.640 -0.015 0.000 0.205 248 D C 0.039 176.361 176.300 0.036 0.000 0.964 248 D CA 1.533 55.496 54.000 -0.061 0.000 0.847 248 D CB 0.204 40.952 40.800 -0.086 0.000 0.988 248 D HN 0.732 nan 8.370 nan 0.000 0.480 249 Y N -1.768 118.538 120.300 0.010 0.000 2.624 249 Y HA 0.596 5.137 4.550 -0.015 0.000 0.334 249 Y C -1.823 174.084 175.900 0.011 0.000 1.155 249 Y CA -1.752 56.356 58.100 0.012 0.000 1.046 249 Y CB 1.037 39.508 38.460 0.019 0.000 1.316 249 Y HN -0.224 nan 8.280 nan 0.000 0.457 250 L N 2.159 123.533 121.223 0.251 0.000 2.491 250 L HA 0.640 4.971 4.340 -0.015 0.000 0.267 250 L C -1.677 175.289 176.870 0.161 0.000 0.971 250 L CA -0.246 54.696 54.840 0.170 0.000 0.857 250 L CB 1.761 43.859 42.059 0.066 0.000 1.226 250 L HN 0.835 nan 8.230 nan 0.000 0.408 251 E N 4.466 124.767 120.200 0.168 0.000 2.308 251 E HA 0.410 4.751 4.350 -0.015 0.000 0.275 251 E C -1.757 174.870 176.600 0.044 0.000 0.890 251 E CA -0.979 55.470 56.400 0.081 0.000 0.754 251 E CB 3.080 32.799 29.700 0.032 0.000 1.207 251 E HN 0.468 nan 8.360 nan 0.000 0.426 252 L N 3.420 124.653 121.223 0.018 0.000 2.272 252 L HA 0.450 4.781 4.340 -0.015 0.000 0.289 252 L C -0.777 176.089 176.870 -0.007 0.000 1.032 252 L CA -0.095 54.745 54.840 -0.000 0.000 0.810 252 L CB 0.459 42.516 42.059 -0.003 0.000 1.205 252 L HN 0.426 nan 8.230 nan 0.000 0.422 253 R N 1.963 122.456 120.500 -0.012 0.000 2.905 253 R HA 0.439 4.769 4.340 -0.015 0.000 0.260 253 R C -1.015 175.283 176.300 -0.004 0.000 1.086 253 R CA -0.836 55.260 56.100 -0.007 0.000 0.978 253 R CB 1.133 31.433 30.300 0.000 0.000 1.215 253 R HN 0.788 nan 8.270 nan 0.000 0.480 254 D N -0.438 119.964 120.400 0.004 0.000 2.393 254 D HA 0.013 4.644 4.640 -0.015 0.000 0.246 254 D C 1.474 177.798 176.300 0.040 0.000 1.275 254 D CA -0.377 53.629 54.000 0.010 0.000 0.979 254 D CB 0.370 41.173 40.800 0.005 0.000 1.101 254 D HN 0.588 nan 8.370 nan 0.000 0.505 255 I N -3.806 116.794 120.570 0.051 0.000 2.830 255 I HA 0.159 4.320 4.170 -0.015 0.000 0.263 255 I C 1.464 177.685 176.117 0.173 0.000 1.230 255 I CA 0.981 62.353 61.300 0.121 0.000 1.480 255 I CB -0.418 37.641 38.000 0.099 0.000 1.095 255 I HN 0.370 nan 8.210 nan 0.000 0.455 256 G N 0.885 109.728 108.800 0.072 0.000 3.189 256 G HA2 0.349 4.300 3.960 -0.015 0.000 0.225 256 G HA3 0.349 4.300 3.960 -0.015 0.000 0.225 256 G C 0.938 175.839 174.900 0.002 0.000 1.159 256 G CA -0.206 44.902 45.100 0.012 0.000 0.763 256 G HN 0.470 nan 8.290 nan 0.000 0.549 257 L N -1.329 119.924 121.223 0.050 0.000 4.560 257 L HA -0.169 4.162 4.340 -0.015 0.000 0.415 257 L C 1.509 178.371 176.870 -0.013 0.000 1.123 257 L CA -0.086 54.771 54.840 0.028 0.000 0.991 257 L CB -1.977 40.093 42.059 0.018 0.000 2.127 257 L HN 0.345 nan 8.230 nan 0.000 0.765 258 G N -0.117 108.675 108.800 -0.013 0.000 2.588 258 G HA2 0.494 4.445 3.960 -0.015 0.000 0.278 258 G HA3 0.494 4.445 3.960 -0.015 0.000 0.278 258 G C -2.378 172.513 174.900 -0.014 0.000 1.307 258 G CA -0.805 44.284 45.100 -0.019 0.000 1.016 258 G HN 0.003 nan 8.290 nan 0.000 0.503 259 P HA 0.078 nan 4.420 nan 0.000 0.265 259 P C 0.009 177.303 177.300 -0.010 0.000 1.187 259 P CA -0.194 62.899 63.100 -0.013 0.000 0.766 259 P CB 0.447 32.140 31.700 -0.012 0.000 0.820 260 M N 6.421 126.016 119.600 -0.009 0.000 2.269 260 M HA 0.170 4.641 4.480 -0.015 0.000 0.350 260 M C -2.095 174.200 176.300 -0.008 0.000 1.429 260 M CA -1.880 53.415 55.300 -0.008 0.000 1.063 260 M CB -0.593 32.002 32.600 -0.009 0.000 1.841 260 M HN 0.195 nan 8.290 nan 0.000 0.455 261 P HA 0.069 nan 4.420 nan 0.000 0.272 261 P C 0.460 177.756 177.300 -0.007 0.000 1.230 261 P CA -0.175 62.921 63.100 -0.007 0.000 0.788 261 P CB 0.633 32.329 31.700 -0.007 0.000 0.949 262 L N -0.050 121.169 121.223 -0.006 0.000 2.131 262 L HA -0.114 4.217 4.340 -0.015 0.000 0.210 262 L C 1.453 178.319 176.870 -0.007 0.000 1.092 262 L CA 1.342 56.178 54.840 -0.006 0.000 0.759 262 L CB -0.542 41.514 42.059 -0.005 0.000 0.903 262 L HN 0.582 nan 8.230 nan 0.000 0.435 263 N N -1.547 117.149 118.700 -0.007 0.000 2.831 263 N HA 0.562 5.293 4.740 -0.015 0.000 0.276 263 N C 0.029 175.533 175.510 -0.010 0.000 1.416 263 N CA 0.158 53.202 53.050 -0.009 0.000 0.799 263 N CB 1.993 40.476 38.487 -0.007 0.000 1.554 263 N HN 0.016 nan 8.380 nan 0.000 0.541 264 G N -0.013 108.781 108.800 -0.011 0.000 2.548 264 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.208 264 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.208 264 G C -1.173 173.718 174.900 -0.015 0.000 1.308 264 G CA -0.338 44.755 45.100 -0.011 0.000 0.924 264 G HN 0.722 nan 8.290 nan 0.000 0.540 265 S N 0.062 115.755 115.700 -0.013 0.000 2.586 265 S HA 0.775 5.235 4.470 -0.015 0.000 0.274 265 S C 0.752 175.342 174.600 -0.017 0.000 1.281 265 S CA 0.518 58.708 58.200 -0.017 0.000 1.035 265 S CB 1.344 64.539 63.200 -0.010 0.000 0.962 265 S HN 1.909 nan 8.310 nan 0.000 0.512 266 G N 0.781 109.563 108.800 -0.031 0.000 2.782 266 G HA2 0.709 4.659 3.960 -0.015 0.000 0.304 266 G HA3 0.709 4.659 3.960 -0.015 0.000 0.304 266 G C -1.676 173.179 174.900 -0.075 0.000 1.315 266 G CA -0.801 44.277 45.100 -0.036 0.000 0.791 266 G HN 0.543 nan 8.290 nan 0.000 0.519 267 R N -1.107 119.337 120.500 -0.094 0.000 2.564 267 R HA 0.631 4.962 4.340 -0.015 0.000 0.284 267 R C -1.907 174.323 176.300 -0.117 0.000 1.031 267 R CA -0.614 55.375 56.100 -0.184 0.000 0.904 267 R CB 1.718 31.802 30.300 -0.361 0.000 1.199 267 R HN 0.564 nan 8.270 nan 0.000 0.443 268 L N 5.143 126.303 121.223 -0.105 0.000 2.296 268 L HA 0.628 4.959 4.340 -0.015 0.000 0.286 268 L C -1.749 175.110 176.870 -0.018 0.000 1.023 268 L CA -0.402 54.414 54.840 -0.039 0.000 0.812 268 L CB 1.309 43.352 42.059 -0.027 0.000 1.223 268 L HN 0.620 nan 8.230 nan 0.000 0.421 269 L N 5.780 127.038 121.223 0.058 0.000 2.362 269 L HA 0.785 5.116 4.340 -0.015 0.000 0.271 269 L C -0.531 176.468 176.870 0.215 0.000 1.002 269 L CA -0.584 54.345 54.840 0.148 0.000 0.818 269 L CB 1.949 44.150 42.059 0.236 0.000 1.298 269 L HN 0.418 nan 8.230 nan 0.000 0.420 270 V N 1.507 121.484 119.914 0.106 0.000 2.876 270 V HA 0.982 5.093 4.120 -0.015 0.000 0.312 270 V C -1.242 174.654 176.094 -0.331 0.000 1.085 270 V CA -0.250 61.998 62.300 -0.087 0.000 0.945 270 V CB 2.053 33.840 31.823 -0.061 0.000 1.017 270 V HN 0.920 nan 8.190 nan 0.000 0.428 271 A N 4.278 126.686 122.820 -0.686 0.000 2.486 271 A HA 1.051 5.362 4.320 -0.015 0.000 0.300 271 A C -0.685 176.678 177.584 -0.370 0.000 1.048 271 A CA -0.019 51.681 52.037 -0.562 0.000 0.696 271 A CB 1.889 20.391 19.000 -0.829 0.000 1.278 271 A HN 2.199 nan 8.150 nan 0.000 0.405 272 A N 1.568 124.264 122.820 -0.206 0.000 2.572 272 A HA 0.829 5.140 4.320 -0.015 0.000 0.295 272 A C -0.797 176.733 177.584 -0.089 0.000 1.072 272 A CA -0.720 51.238 52.037 -0.132 0.000 0.691 272 A CB 1.283 20.225 19.000 -0.097 0.000 1.291 272 A HN 0.798 nan 8.150 nan 0.000 0.404 273 R N 0.316 120.776 120.500 -0.067 0.000 2.338 273 R HA 0.580 4.911 4.340 -0.015 0.000 0.317 273 R C -1.611 174.668 176.300 -0.035 0.000 0.968 273 R CA -0.541 55.531 56.100 -0.048 0.000 0.849 273 R CB 1.222 31.497 30.300 -0.043 0.000 1.128 273 R HN 0.432 nan 8.270 nan 0.000 0.448 274 L N 3.246 124.454 121.223 -0.026 0.000 2.324 274 L HA 0.371 4.702 4.340 -0.015 0.000 0.274 274 L C 1.051 177.914 176.870 -0.011 0.000 1.012 274 L CA 0.321 55.151 54.840 -0.016 0.000 0.859 274 L CB 1.274 43.328 42.059 -0.009 0.000 1.224 274 L HN 0.955 nan 8.230 nan 0.000 0.429 275 G N 2.640 111.433 108.800 -0.013 0.000 2.602 275 G HA2 -0.422 3.529 3.960 -0.015 0.000 0.310 275 G HA3 -0.422 3.529 3.960 -0.015 0.000 0.310 275 G C 0.840 175.726 174.900 -0.022 0.000 1.183 275 G CA 0.750 45.842 45.100 -0.013 0.000 0.979 275 G HN 0.705 nan 8.290 nan 0.000 0.545 276 T N -1.921 112.617 114.554 -0.026 0.000 3.086 276 T HA 0.465 4.806 4.350 -0.015 0.000 0.250 276 T C 0.785 175.450 174.700 -0.058 0.000 1.074 276 T CA 1.409 63.481 62.100 -0.046 0.000 0.988 276 T CB 0.169 69.000 68.868 -0.061 0.000 0.988 276 T HN 0.744 nan 8.240 nan 0.000 0.530 277 T N 2.582 117.114 114.554 -0.036 0.000 2.749 277 T HA 0.479 4.819 4.350 -0.015 0.000 0.287 277 T C -0.358 174.324 174.700 -0.030 0.000 0.970 277 T CA -0.649 61.434 62.100 -0.029 0.000 0.980 277 T CB 1.658 70.538 68.868 0.021 0.000 0.924 277 T HN 0.232 nan 8.240 nan 0.000 0.456 278 R N 3.432 123.908 120.500 -0.040 0.000 2.254 278 R HA 0.572 4.903 4.340 -0.015 0.000 0.318 278 R C -0.881 175.398 176.300 -0.035 0.000 1.031 278 R CA -0.422 55.651 56.100 -0.046 0.000 0.905 278 R CB 0.356 30.622 30.300 -0.057 0.000 1.050 278 R HN 0.569 nan 8.270 nan 0.000 0.456 279 L N 5.556 126.752 121.223 -0.044 0.000 2.342 279 L HA 0.584 4.914 4.340 -0.015 0.000 0.271 279 L C -0.689 176.151 176.870 -0.050 0.000 1.008 279 L CA -1.009 53.811 54.840 -0.032 0.000 0.818 279 L CB 1.725 43.768 42.059 -0.027 0.000 1.296 279 L HN 0.484 nan 8.230 nan 0.000 0.427 280 L N 1.167 122.378 121.223 -0.019 0.000 2.354 280 L HA 0.709 5.039 4.340 -0.015 0.000 0.264 280 L C -1.282 175.595 176.870 0.012 0.000 1.008 280 L CA -0.644 54.191 54.840 -0.009 0.000 0.819 280 L CB 2.324 44.414 42.059 0.052 0.000 1.339 280 L HN 0.507 nan 8.230 nan 0.000 0.420 281 D N 0.413 120.825 120.400 0.019 0.000 2.639 281 D HA 0.471 5.102 4.640 -0.015 0.000 0.271 281 D C -1.862 174.461 176.300 0.038 0.000 1.254 281 D CA -0.295 53.723 54.000 0.029 0.000 0.810 281 D CB 2.726 43.530 40.800 0.007 0.000 1.351 281 D HN 0.731 nan 8.370 nan 0.000 0.427 282 N N 0.024 118.736 118.700 0.020 0.000 2.961 282 N HA 0.634 5.365 4.740 -0.015 0.000 0.245 282 N C -1.776 173.694 175.510 -0.067 0.000 1.404 282 N CA -0.771 52.263 53.050 -0.026 0.000 0.880 282 N CB 1.644 40.104 38.487 -0.046 0.000 1.461 282 N HN 0.400 nan 8.380 nan 0.000 0.510 283 I N -0.170 120.331 120.570 -0.115 0.000 2.841 283 I HA 0.686 4.847 4.170 -0.015 0.000 0.298 283 I C -0.821 175.205 176.117 -0.152 0.000 1.304 283 I CA -1.087 60.149 61.300 -0.106 0.000 1.019 283 I CB 2.049 40.017 38.000 -0.053 0.000 1.282 283 I HN 0.988 nan 8.210 nan 0.000 0.432 284 A N 7.235 129.975 122.820 -0.133 0.000 2.540 284 A HA 0.462 4.773 4.320 -0.015 0.000 0.239 284 A C -0.661 176.864 177.584 -0.098 0.000 1.061 284 A CA 0.328 52.294 52.037 -0.118 0.000 0.758 284 A CB -0.076 18.878 19.000 -0.076 0.000 0.991 284 A HN 0.453 nan 8.150 nan 0.000 0.502 285 I N 2.114 122.631 120.570 -0.089 0.000 2.498 285 I HA 0.349 4.510 4.170 -0.015 0.000 0.290 285 I C -0.579 175.501 176.117 -0.062 0.000 1.032 285 I CA -0.536 60.719 61.300 -0.076 0.000 1.073 285 I CB 1.881 39.843 38.000 -0.063 0.000 1.251 285 I HN 0.586 nan 8.210 nan 0.000 0.426 286 E N 5.813 125.975 120.200 -0.064 0.000 2.129 286 E HA 0.411 4.752 4.350 -0.015 0.000 0.268 286 E C -0.446 176.130 176.600 -0.040 0.000 0.900 286 E CA -0.737 55.635 56.400 -0.047 0.000 0.755 286 E CB 2.373 32.045 29.700 -0.048 0.000 1.117 286 E HN 0.280 nan 8.360 nan 0.000 0.410 287 I N 2.438 122.990 120.570 -0.029 0.000 2.337 287 I HA 0.294 4.454 4.170 -0.015 0.000 0.291 287 I C 1.169 177.275 176.117 -0.018 0.000 1.046 287 I CA 0.642 61.928 61.300 -0.023 0.000 1.324 287 I CB -0.041 37.948 38.000 -0.018 0.000 1.409 287 I HN 0.637 nan 8.210 nan 0.000 0.494 288 G N 0.000 108.790 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925