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 1n2h_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAGGDLDA YPRTPDDDLA 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 I N 3.100 123.660 120.570 -0.017 0.000 2.845 3 I HA 0.044 4.214 4.170 0.000 0.000 0.296 3 I C -1.535 174.577 176.117 -0.009 0.000 1.216 3 I CA -0.622 60.660 61.300 -0.030 0.000 1.438 3 I CB 0.275 38.251 38.000 -0.040 0.000 1.342 3 I HN 0.446 nan 8.210 nan 0.000 0.577 4 P HA 0.024 nan 4.420 nan 0.000 0.269 4 P C -0.570 176.776 177.300 0.076 0.000 1.211 4 P CA -0.252 62.878 63.100 0.049 0.000 0.781 4 P CB 0.451 32.185 31.700 0.058 0.000 0.877 5 A N 1.899 124.772 122.820 0.089 0.000 2.425 5 A HA 0.407 4.727 4.320 0.000 0.000 0.249 5 A C -0.674 176.915 177.584 0.009 0.000 1.084 5 A CA 0.209 52.242 52.037 -0.007 0.000 0.781 5 A CB -0.651 18.296 19.000 -0.089 0.000 1.019 5 A HN 0.496 nan 8.150 nan 0.000 0.490 6 F N 3.284 123.088 119.950 -0.243 0.000 2.562 6 F HA 0.445 4.972 4.527 0.000 0.000 0.319 6 F C -0.770 174.866 175.800 -0.273 0.000 1.154 6 F CA -0.656 57.239 58.000 -0.176 0.000 0.931 6 F CB 1.500 40.483 39.000 -0.028 0.000 1.198 6 F HN 0.620 nan 8.300 nan 0.000 0.444 7 H N 6.231 124.826 119.070 -0.793 0.000 2.661 7 H HA 0.323 4.879 4.556 0.000 0.000 0.290 7 H C -2.551 172.262 175.328 -0.857 0.000 1.082 7 H CA -2.196 53.493 56.048 -0.597 0.000 1.234 7 H CB 0.915 30.486 29.762 -0.318 0.000 1.387 7 H HN 0.347 nan 8.280 nan 0.000 0.476 8 P HA 0.017 nan 4.420 nan 0.000 0.266 8 P C 1.114 178.348 177.300 -0.109 0.000 1.195 8 P CA 1.035 64.000 63.100 -0.226 0.000 0.768 8 P CB 0.666 32.407 31.700 0.068 0.000 0.838 9 G N 0.908 109.689 108.800 -0.031 0.000 2.179 9 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 9 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 9 G C -0.077 174.803 174.900 -0.034 0.000 0.977 9 G CA -0.105 44.987 45.100 -0.012 0.000 0.641 9 G HN 0.577 nan 8.290 nan 0.000 0.533 10 E N -1.009 119.147 120.200 -0.073 0.000 2.359 10 E HA 0.604 4.954 4.350 0.000 0.000 0.266 10 E C -0.858 175.720 176.600 -0.036 0.000 0.920 10 E CA -1.286 55.079 56.400 -0.058 0.000 0.788 10 E CB 2.081 31.736 29.700 -0.074 0.000 1.279 10 E HN 0.167 nan 8.360 nan 0.000 0.438 11 L N 2.455 123.668 121.223 -0.017 0.000 2.315 11 L HA 0.197 4.537 4.340 0.000 0.000 0.283 11 L C -0.800 176.058 176.870 -0.021 0.000 1.089 11 L CA 0.111 54.954 54.840 0.005 0.000 0.833 11 L CB -0.108 41.952 42.059 0.002 0.000 1.170 11 L HN 0.353 nan 8.230 nan 0.000 0.442 12 N N 4.845 123.543 118.700 -0.003 0.000 2.424 12 N HA 0.319 5.060 4.740 0.000 0.000 0.271 12 N C -1.225 174.140 175.510 -0.241 0.000 0.985 12 N CA -0.460 52.516 53.050 -0.123 0.000 0.921 12 N CB 2.148 40.642 38.487 0.013 0.000 1.149 12 N HN 0.344 nan 8.380 nan 0.000 0.492 13 V N 3.614 123.310 119.914 -0.363 0.000 2.394 13 V HA 0.395 4.515 4.120 0.000 0.000 0.282 13 V C -0.898 174.930 176.094 -0.444 0.000 1.031 13 V CA -0.512 61.633 62.300 -0.258 0.000 0.881 13 V CB 0.093 31.852 31.823 -0.105 0.000 0.982 13 V HN 0.490 nan 8.190 nan 0.000 0.451 14 Y N 1.875 122.264 120.300 0.149 0.000 2.425 14 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 14 Y C 1.060 177.109 175.900 0.248 0.000 0.969 14 Y CA -0.614 57.586 58.100 0.166 0.000 1.052 14 Y CB 2.451 40.997 38.460 0.143 0.000 1.215 14 Y HN 0.505 nan 8.280 nan 0.000 0.451 15 S N 0.943 116.826 115.700 0.305 0.000 2.514 15 S HA 0.266 4.736 4.470 0.000 0.000 0.223 15 S C 0.669 175.425 174.600 0.261 0.000 1.046 15 S CA 0.064 58.381 58.200 0.195 0.000 0.914 15 S CB 0.323 63.575 63.200 0.087 0.000 0.807 15 S HN 0.672 nan 8.310 nan 0.000 0.497 16 A N 2.623 125.605 122.820 0.271 0.000 2.362 16 A HA 0.521 4.841 4.320 0.000 0.000 0.276 16 A C -1.719 175.996 177.584 0.219 0.000 1.153 16 A CA -1.421 50.735 52.037 0.198 0.000 0.813 16 A CB 0.267 19.335 19.000 0.112 0.000 1.081 16 A HN 0.060 nan 8.150 nan 0.000 0.507 17 P HA -0.167 nan 4.420 nan 0.000 0.216 17 P C 1.795 179.009 177.300 -0.143 0.000 1.153 17 P CA 2.053 65.166 63.100 0.022 0.000 0.858 17 P CB 0.189 31.924 31.700 0.057 0.000 0.789 18 G N -0.323 108.433 108.800 -0.072 0.000 2.440 18 G HA2 -0.276 3.685 3.960 0.000 0.000 0.218 18 G HA3 -0.276 3.685 3.960 0.000 0.000 0.218 18 G C 1.259 176.075 174.900 -0.141 0.000 1.154 18 G CA 1.108 46.149 45.100 -0.097 0.000 0.767 18 G HN 0.182 nan 8.290 nan 0.000 0.552 19 D N -0.176 120.156 120.400 -0.113 0.000 2.084 19 D HA -0.106 4.535 4.640 0.000 0.000 0.194 19 D C 2.590 178.634 176.300 -0.427 0.000 0.990 19 D CA 1.008 54.901 54.000 -0.178 0.000 0.826 19 D CB -0.772 40.026 40.800 -0.004 0.000 0.971 19 D HN 0.114 nan 8.370 nan 0.000 0.453 20 V N 0.598 120.234 119.914 -0.463 0.000 2.515 20 V HA -0.183 3.938 4.120 0.000 0.000 0.250 20 V C 2.110 177.912 176.094 -0.486 0.000 1.058 20 V CA 1.969 63.898 62.300 -0.618 0.000 1.064 20 V CB -0.445 30.954 31.823 -0.707 0.000 0.675 20 V HN 0.195 nan 8.190 nan 0.000 0.461 21 A N -0.371 122.211 122.820 -0.396 0.000 1.877 21 A HA -0.221 4.099 4.320 0.000 0.000 0.216 21 A C 1.981 179.418 177.584 -0.244 0.000 1.186 21 A CA 1.968 53.832 52.037 -0.289 0.000 0.620 21 A CB -0.706 18.160 19.000 -0.223 0.000 0.822 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 D N -0.227 120.033 120.400 -0.235 0.000 2.097 22 D HA -0.103 4.537 4.640 0.000 0.000 0.195 22 D C 2.094 178.259 176.300 -0.225 0.000 0.989 22 D CA 1.509 55.393 54.000 -0.193 0.000 0.827 22 D CB -0.500 40.206 40.800 -0.157 0.000 0.966 22 D HN 0.212 nan 8.370 nan 0.000 0.456 23 V N 0.722 120.444 119.914 -0.319 0.000 2.343 23 V HA -0.207 3.913 4.120 0.000 0.000 0.247 23 V C 2.608 178.511 176.094 -0.319 0.000 1.051 23 V CA 1.779 63.877 62.300 -0.337 0.000 1.036 23 V CB -0.495 31.032 31.823 -0.494 0.000 0.654 23 V HN 0.188 nan 8.190 nan 0.000 0.451 24 S N -0.087 115.430 115.700 -0.304 0.000 2.356 24 S HA -0.265 4.205 4.470 0.000 0.000 0.223 24 S C 2.245 176.729 174.600 -0.194 0.000 1.032 24 S CA 2.049 60.102 58.200 -0.246 0.000 1.005 24 S CB -0.313 62.752 63.200 -0.224 0.000 0.867 24 S HN 0.591 nan 8.310 nan 0.000 0.449 25 R N 0.634 121.031 120.500 -0.172 0.000 2.073 25 R HA -0.038 4.302 4.340 0.000 0.000 0.234 25 R C 2.363 178.588 176.300 -0.126 0.000 1.134 25 R CA 1.545 57.566 56.100 -0.131 0.000 0.952 25 R CB -0.834 29.397 30.300 -0.115 0.000 0.850 25 R HN 0.438 nan 8.270 nan 0.000 0.433 26 A N 1.301 124.036 122.820 -0.142 0.000 1.883 26 A HA -0.154 4.166 4.320 0.000 0.000 0.217 26 A C 2.262 179.762 177.584 -0.140 0.000 1.186 26 A CA 1.522 53.484 52.037 -0.125 0.000 0.624 26 A CB -0.681 18.245 19.000 -0.123 0.000 0.822 26 A HN 0.390 nan 8.150 nan 0.000 0.444 27 L N -1.377 119.723 121.223 -0.206 0.000 2.083 27 L HA -0.203 4.137 4.340 0.000 0.000 0.209 27 L C 2.777 179.561 176.870 -0.143 0.000 1.083 27 L CA 1.753 56.457 54.840 -0.226 0.000 0.752 27 L CB -0.424 41.416 42.059 -0.365 0.000 0.899 27 L HN 0.439 nan 8.230 nan 0.000 0.433 28 R N 0.671 121.095 120.500 -0.126 0.000 2.083 28 R HA -0.178 4.163 4.340 0.000 0.000 0.237 28 R C 2.185 178.445 176.300 -0.066 0.000 1.137 28 R CA 1.599 57.648 56.100 -0.086 0.000 0.951 28 R CB -0.455 29.797 30.300 -0.080 0.000 0.851 28 R HN 0.260 nan 8.270 nan 0.000 0.434 29 L N 0.001 121.183 121.223 -0.068 0.000 2.201 29 L HA -0.089 4.251 4.340 0.000 0.000 0.212 29 L C 2.002 178.847 176.870 -0.041 0.000 1.105 29 L CA 1.630 56.440 54.840 -0.050 0.000 0.775 29 L CB -0.591 41.439 42.059 -0.049 0.000 0.913 29 L HN 0.447 nan 8.230 nan 0.000 0.440 30 T N -3.260 111.265 114.554 -0.048 0.000 3.194 30 T HA 0.237 4.587 4.350 0.000 0.000 0.251 30 T C 1.222 175.907 174.700 -0.025 0.000 1.132 30 T CA 0.374 62.455 62.100 -0.033 0.000 1.028 30 T CB 0.211 69.058 68.868 -0.034 0.000 0.976 30 T HN 0.467 nan 8.240 nan 0.000 0.535 31 G N 1.342 110.125 108.800 -0.029 0.000 2.164 31 G HA2 -0.155 3.805 3.960 0.000 0.000 0.212 31 G HA3 -0.155 3.805 3.960 0.000 0.000 0.212 31 G C -0.166 174.722 174.900 -0.020 0.000 1.031 31 G CA -0.647 44.441 45.100 -0.019 0.000 0.730 31 G HN 0.600 nan 8.290 nan 0.000 0.501 32 R N -0.499 119.980 120.500 -0.036 0.000 2.778 32 R HA 0.586 4.926 4.340 0.000 0.000 0.277 32 R C -0.302 175.978 176.300 -0.032 0.000 0.977 32 R CA -0.989 55.090 56.100 -0.035 0.000 0.950 32 R CB 1.249 31.509 30.300 -0.066 0.000 1.165 32 R HN 0.106 nan 8.270 nan 0.000 0.474 33 R N 1.595 122.086 120.500 -0.014 0.000 2.229 33 R HA 0.275 4.615 4.340 0.000 0.000 0.332 33 R C -0.536 175.764 176.300 0.000 0.000 0.989 33 R CA -0.695 55.404 56.100 -0.000 0.000 0.842 33 R CB 1.356 31.669 30.300 0.022 0.000 1.119 33 R HN 0.286 nan 8.270 nan 0.000 0.456 34 V N 5.591 125.498 119.914 -0.012 0.000 2.439 34 V HA 0.168 4.288 4.120 0.000 0.000 0.271 34 V C 0.638 176.755 176.094 0.039 0.000 1.040 34 V CA 0.036 62.328 62.300 -0.014 0.000 1.002 34 V CB 0.810 32.605 31.823 -0.048 0.000 1.000 34 V HN 0.501 nan 8.190 nan 0.000 0.477 35 M N 6.203 125.838 119.600 0.058 0.000 2.268 35 M HA 0.504 4.984 4.480 0.000 0.000 0.344 35 M C -0.774 175.589 176.300 0.104 0.000 1.106 35 M CA -0.808 54.580 55.300 0.146 0.000 1.010 35 M CB 1.374 34.023 32.600 0.082 0.000 1.649 35 M HN 0.503 nan 8.290 nan 0.000 0.443 36 L N 4.293 125.619 121.223 0.170 0.000 2.313 36 L HA 0.663 5.003 4.340 0.000 0.000 0.283 36 L C -1.219 175.714 176.870 0.105 0.000 1.013 36 L CA -0.398 54.502 54.840 0.100 0.000 0.816 36 L CB 1.600 43.699 42.059 0.066 0.000 1.236 36 L HN 0.462 nan 8.230 nan 0.000 0.419 37 V N 6.942 126.873 119.914 0.028 0.000 2.325 37 V HA 0.440 4.560 4.120 0.000 0.000 0.280 37 V C -2.271 173.805 176.094 -0.030 0.000 1.016 37 V CA -1.327 60.959 62.300 -0.023 0.000 0.818 37 V CB 1.264 33.060 31.823 -0.045 0.000 1.019 37 V HN 0.707 nan 8.190 nan 0.000 0.434 38 P HA 0.418 nan 4.420 nan 0.000 0.281 38 P C -0.196 177.130 177.300 0.044 0.000 1.252 38 P CA 0.174 63.274 63.100 -0.000 0.000 0.778 38 P CB 1.037 32.742 31.700 0.009 0.000 0.895 39 T N -0.434 114.162 114.554 0.070 0.000 2.816 39 T HA 0.523 4.874 4.350 0.000 0.000 0.299 39 T C 0.163 174.893 174.700 0.051 0.000 1.230 39 T CA -0.802 61.326 62.100 0.046 0.000 1.007 39 T CB 1.054 69.868 68.868 -0.090 0.000 1.289 39 T HN 0.139 nan 8.240 nan 0.000 0.508 40 M N 1.474 121.095 119.600 0.035 0.000 2.576 40 M HA 0.385 4.865 4.480 0.000 0.000 0.322 40 M C 1.121 177.476 176.300 0.090 0.000 1.184 40 M CA 0.098 55.418 55.300 0.032 0.000 0.967 40 M CB -0.093 32.474 32.600 -0.056 0.000 1.372 40 M HN 1.265 nan 8.290 nan 0.000 0.509 41 G N 1.285 110.071 108.800 -0.023 0.000 2.681 41 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 41 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 41 G C 0.179 175.039 174.900 -0.067 0.000 1.353 41 G CA -0.185 44.892 45.100 -0.037 0.000 0.872 41 G HN 1.069 nan 8.290 nan 0.000 0.557 42 A N -1.854 120.953 122.820 -0.021 0.000 2.610 42 A HA -0.036 4.284 4.320 0.000 0.000 0.299 42 A C 0.805 178.359 177.584 -0.050 0.000 1.487 42 A CA 1.783 53.815 52.037 -0.008 0.000 0.743 42 A CB -2.032 16.975 19.000 0.010 0.000 1.070 42 A HN 1.869 nan 8.150 nan 0.000 0.439 43 L N 0.732 121.881 121.223 -0.124 0.000 2.456 43 L HA 0.542 4.882 4.340 0.000 0.000 0.272 43 L C 0.900 177.857 176.870 0.144 0.000 1.189 43 L CA 0.288 55.053 54.840 -0.124 0.000 0.846 43 L CB 0.291 42.282 42.059 -0.113 0.000 1.111 43 L HN 0.856 nan 8.230 nan 0.000 0.475 44 H N -0.709 118.632 119.070 0.453 0.000 2.960 44 H HA 0.358 4.914 4.556 0.000 0.000 0.303 44 H C 0.181 175.587 175.328 0.129 0.000 1.412 44 H CA -0.984 55.179 56.048 0.193 0.000 1.227 44 H CB 0.418 30.247 29.762 0.111 0.000 1.912 44 H HN 0.296 nan 8.280 nan 0.000 0.583 45 E N 0.460 120.865 120.200 0.342 0.000 2.171 45 E HA -0.121 4.229 4.350 0.000 0.000 0.197 45 E C 2.086 178.815 176.600 0.215 0.000 0.997 45 E CA 1.496 58.017 56.400 0.202 0.000 0.810 45 E CB -0.860 28.900 29.700 0.100 0.000 0.738 45 E HN 0.845 nan 8.360 nan 0.000 0.467 46 G N 0.345 109.391 108.800 0.410 0.000 2.421 46 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 46 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 46 G C 1.258 176.161 174.900 0.006 0.000 1.171 46 G CA 1.135 46.341 45.100 0.176 0.000 0.775 46 G HN 0.393 nan 8.290 nan 0.000 0.543 47 H N 0.187 119.267 119.070 0.017 0.000 2.389 47 H HA 0.104 4.660 4.556 0.000 0.000 0.299 47 H C 2.549 177.873 175.328 -0.005 0.000 1.081 47 H CA 0.971 56.990 56.048 -0.049 0.000 1.345 47 H CB -0.116 29.551 29.762 -0.158 0.000 1.393 47 H HN 0.233 nan 8.280 nan 0.000 0.520 48 L N 0.133 121.434 121.223 0.130 0.000 2.275 48 L HA -0.089 4.251 4.340 0.000 0.000 0.215 48 L C 2.641 179.537 176.870 0.044 0.000 1.119 48 L CA 0.571 55.455 54.840 0.073 0.000 0.790 48 L CB -0.463 41.639 42.059 0.070 0.000 0.919 48 L HN 0.363 nan 8.230 nan 0.000 0.443 49 A N 0.159 123.014 122.820 0.058 0.000 1.969 49 A HA -0.135 4.185 4.320 0.000 0.000 0.218 49 A C 2.153 179.756 177.584 0.031 0.000 1.169 49 A CA 1.258 53.323 52.037 0.047 0.000 0.635 49 A CB -0.360 18.679 19.000 0.065 0.000 0.810 49 A HN 0.266 nan 8.150 nan 0.000 0.445 50 L N -0.765 120.482 121.223 0.040 0.000 2.056 50 L HA -0.102 4.238 4.340 0.000 0.000 0.207 50 L C 2.555 179.327 176.870 -0.163 0.000 1.078 50 L CA 1.245 56.090 54.840 0.009 0.000 0.749 50 L CB -0.684 41.416 42.059 0.068 0.000 0.901 50 L HN 0.190 nan 8.230 nan 0.000 0.433 51 V N -0.454 119.400 119.914 -0.100 0.000 2.287 51 V HA -0.324 3.796 4.120 0.000 0.000 0.248 51 V C 2.668 178.665 176.094 -0.161 0.000 1.053 51 V CA 1.814 64.031 62.300 -0.138 0.000 1.027 51 V CB -0.517 31.275 31.823 -0.052 0.000 0.646 51 V HN 0.406 nan 8.190 nan 0.000 0.447 52 R N -0.169 120.276 120.500 -0.092 0.000 2.115 52 R HA -0.080 4.260 4.340 0.000 0.000 0.230 52 R C 2.388 178.629 176.300 -0.098 0.000 1.111 52 R CA 1.333 57.391 56.100 -0.070 0.000 0.976 52 R CB -0.539 29.748 30.300 -0.021 0.000 0.870 52 R HN 0.553 nan 8.270 nan 0.000 0.445 53 A N 1.171 123.914 122.820 -0.128 0.000 1.902 53 A HA -0.098 4.222 4.320 0.000 0.000 0.217 53 A C 2.354 179.766 177.584 -0.286 0.000 1.181 53 A CA 1.643 53.624 52.037 -0.094 0.000 0.623 53 A CB -0.657 18.379 19.000 0.060 0.000 0.818 53 A HN 0.383 nan 8.150 nan 0.000 0.443 54 A N -0.250 122.117 122.820 -0.755 0.000 1.898 54 A HA -0.155 4.165 4.320 0.000 0.000 0.216 54 A C 2.129 179.544 177.584 -0.282 0.000 1.181 54 A CA 1.971 53.496 52.037 -0.854 0.000 0.620 54 A CB -0.457 17.949 19.000 -0.990 0.000 0.819 54 A HN 0.544 nan 8.150 nan 0.000 0.442 55 K N 0.301 120.580 120.400 -0.201 0.000 2.147 55 K HA -0.197 4.123 4.320 0.000 0.000 0.205 55 K C 2.078 178.652 176.600 -0.043 0.000 1.049 55 K CA 1.522 57.755 56.287 -0.090 0.000 0.936 55 K CB -0.158 32.303 32.500 -0.065 0.000 0.722 55 K HN 0.618 nan 8.250 nan 0.000 0.446 56 R N -0.031 120.447 120.500 -0.036 0.000 2.316 56 R HA 0.044 4.384 4.340 0.000 0.000 0.202 56 R C 0.043 176.357 176.300 0.023 0.000 1.029 56 R CA 0.242 56.343 56.100 0.002 0.000 1.018 56 R CB -0.286 30.023 30.300 0.015 0.000 0.888 56 R HN -0.128 nan 8.270 nan 0.000 0.471 57 V N 3.704 123.636 119.914 0.030 0.000 2.479 57 V HA 0.126 4.246 4.120 0.000 0.000 0.281 57 V C -1.988 174.128 176.094 0.037 0.000 1.031 57 V CA -1.650 60.684 62.300 0.056 0.000 1.038 57 V CB 0.780 32.661 31.823 0.096 0.000 0.981 57 V HN 0.151 nan 8.190 nan 0.000 0.478 58 P HA 0.143 nan 4.420 nan 0.000 0.262 58 P C 0.965 178.279 177.300 0.024 0.000 1.182 58 P CA 1.424 64.540 63.100 0.026 0.000 0.761 58 P CB 0.468 32.182 31.700 0.025 0.000 0.795 59 G N 2.072 110.885 108.800 0.021 0.000 2.162 59 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 59 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 59 G C 0.355 175.264 174.900 0.015 0.000 0.976 59 G CA 0.289 45.400 45.100 0.017 0.000 0.655 59 G HN 0.779 nan 8.290 nan 0.000 0.533 60 S N -1.166 114.545 115.700 0.018 0.000 2.572 60 S HA 0.567 5.037 4.470 0.000 0.000 0.279 60 S C 0.199 174.806 174.600 0.011 0.000 1.341 60 S CA 0.078 58.287 58.200 0.014 0.000 1.043 60 S CB 2.434 65.639 63.200 0.007 0.000 0.887 60 S HN 1.681 nan 8.310 nan 0.000 0.516 61 V N 3.445 123.358 119.914 -0.001 0.000 2.531 61 V HA 0.584 4.704 4.120 0.000 0.000 0.301 61 V C -0.831 175.264 176.094 0.002 0.000 1.034 61 V CA -0.729 61.574 62.300 0.006 0.000 0.865 61 V CB 1.786 33.576 31.823 -0.055 0.000 0.995 61 V HN 0.915 nan 8.190 nan 0.000 0.424 62 V N 7.183 127.108 119.914 0.018 0.000 2.439 62 V HA 0.491 4.611 4.120 0.000 0.000 0.282 62 V C -0.112 176.001 176.094 0.032 0.000 1.039 62 V CA -0.446 61.853 62.300 -0.002 0.000 0.913 62 V CB 1.652 33.453 31.823 -0.036 0.000 0.983 62 V HN 0.665 nan 8.190 nan 0.000 0.460 63 V N 5.844 125.775 119.914 0.027 0.000 2.357 63 V HA 0.409 4.529 4.120 0.000 0.000 0.284 63 V C -0.185 175.950 176.094 0.068 0.000 1.018 63 V CA -0.511 61.826 62.300 0.062 0.000 0.841 63 V CB 1.805 33.652 31.823 0.039 0.000 0.991 63 V HN 0.611 nan 8.190 nan 0.000 0.437 64 V N 4.867 124.835 119.914 0.090 0.000 2.357 64 V HA 0.439 4.559 4.120 0.000 0.000 0.284 64 V C 0.393 176.562 176.094 0.126 0.000 1.018 64 V CA -0.396 61.949 62.300 0.075 0.000 0.841 64 V CB 1.990 33.836 31.823 0.039 0.000 0.991 64 V HN 0.982 nan 8.190 nan 0.000 0.437 65 S N 6.036 121.817 115.700 0.135 0.000 2.554 65 S HA 0.773 5.243 4.470 0.000 0.000 0.278 65 S C -0.620 174.028 174.600 0.080 0.000 1.242 65 S CA -0.600 57.695 58.200 0.158 0.000 1.051 65 S CB 1.244 64.579 63.200 0.224 0.000 0.986 65 S HN 0.517 nan 8.310 nan 0.000 0.502 66 I N 3.201 123.798 120.570 0.044 0.000 2.476 66 I HA 0.478 4.648 4.170 0.000 0.000 0.281 66 I C -1.451 174.729 176.117 0.104 0.000 1.040 66 I CA -0.404 60.924 61.300 0.047 0.000 1.094 66 I CB 1.319 39.331 38.000 0.020 0.000 1.219 66 I HN 0.713 nan 8.210 nan 0.000 0.450 67 F N 7.118 127.028 119.950 -0.067 0.000 2.839 67 F HA 0.387 4.914 4.527 0.000 0.000 0.344 67 F C -1.103 174.684 175.800 -0.021 0.000 1.242 67 F CA -0.748 57.209 58.000 -0.072 0.000 1.091 67 F CB 1.243 40.181 39.000 -0.105 0.000 1.374 67 F HN -0.011 nan 8.300 nan 0.000 0.553 68 V N 5.282 124.879 119.914 -0.528 0.000 2.381 68 V HA 0.082 4.202 4.120 0.000 0.000 0.257 68 V C 0.277 175.814 176.094 -0.929 0.000 1.057 68 V CA -0.327 61.651 62.300 -0.536 0.000 1.013 68 V CB 0.183 31.778 31.823 -0.380 0.000 1.069 68 V HN 0.666 nan 8.190 nan 0.000 0.484 69 N N 8.856 127.188 118.700 -0.614 0.000 2.399 69 N HA 0.170 4.911 4.740 0.000 0.000 0.259 69 N C -0.801 174.661 175.510 -0.080 0.000 1.160 69 N CA -1.825 50.983 53.050 -0.403 0.000 0.946 69 N CB 1.153 39.669 38.487 0.049 0.000 1.156 69 N HN 0.297 nan 8.380 nan 0.000 0.489 70 P HA -0.179 nan 4.420 nan 0.000 0.220 70 P C 1.342 178.641 177.300 -0.001 0.000 1.148 70 P CA 0.962 63.968 63.100 -0.156 0.000 0.803 70 P CB 0.210 31.772 31.700 -0.230 0.000 0.782 71 M N 0.405 119.975 119.600 -0.050 0.000 2.374 71 M HA -0.131 4.349 4.480 0.000 0.000 0.264 71 M C 1.975 178.294 176.300 0.031 0.000 1.067 71 M CA 1.528 56.798 55.300 -0.050 0.000 1.103 71 M CB -0.343 32.210 32.600 -0.079 0.000 1.402 71 M HN -0.046 nan 8.290 nan 0.000 0.444 72 Q N -0.838 119.009 119.800 0.078 0.000 2.280 72 Q HA 0.113 4.453 4.340 0.000 0.000 0.201 72 Q C -0.577 175.430 176.000 0.012 0.000 0.890 72 Q CA -0.225 55.559 55.803 -0.030 0.000 0.947 72 Q CB -0.015 28.602 28.738 -0.200 0.000 1.081 72 Q HN 0.275 nan 8.270 nan 0.000 0.502 73 F N 1.301 121.230 119.950 -0.034 0.000 2.377 73 F HA 0.555 5.082 4.527 0.000 0.000 0.328 73 F C 1.217 177.006 175.800 -0.018 0.000 1.094 73 F CA -0.276 57.711 58.000 -0.022 0.000 1.093 73 F CB 1.032 39.998 39.000 -0.056 0.000 1.214 73 F HN 0.024 nan 8.300 nan 0.000 0.518 74 G N 0.253 109.122 108.800 0.116 0.000 2.528 74 G HA2 0.432 4.392 3.960 0.000 0.000 0.289 74 G HA3 0.432 4.392 3.960 0.000 0.000 0.289 74 G C 0.623 175.563 174.900 0.066 0.000 1.192 74 G CA -0.234 44.902 45.100 0.060 0.000 0.921 74 G HN 0.891 nan 8.290 nan 0.000 0.512 75 A N -0.674 122.167 122.820 0.035 0.000 2.186 75 A HA 0.162 4.482 4.320 0.000 0.000 0.219 75 A C 2.050 179.650 177.584 0.026 0.000 1.159 75 A CA 2.031 54.083 52.037 0.025 0.000 0.680 75 A CB -0.230 18.779 19.000 0.014 0.000 0.787 75 A HN 1.142 nan 8.150 nan 0.000 0.467 76 G N -1.403 107.416 108.800 0.032 0.000 3.104 76 G HA2 0.410 4.370 3.960 0.000 0.000 0.237 76 G HA3 0.410 4.370 3.960 0.000 0.000 0.237 76 G C 0.676 175.606 174.900 0.050 0.000 1.035 76 G CA 0.511 45.628 45.100 0.028 0.000 0.844 76 G HN 0.702 nan 8.290 nan 0.000 0.531 77 G N 0.276 109.129 108.800 0.088 0.000 2.442 77 G HA2 0.365 4.325 3.960 0.000 0.000 0.249 77 G HA3 0.365 4.325 3.960 0.000 0.000 0.249 77 G C -0.917 174.127 174.900 0.241 0.000 1.263 77 G CA -0.217 44.979 45.100 0.161 0.000 0.846 77 G HN -0.009 nan 8.290 nan 0.000 0.555 78 D N 2.141 122.692 120.400 0.251 0.000 2.494 78 D HA 0.066 4.706 4.640 0.000 0.000 0.217 78 D C 1.536 177.950 176.300 0.190 0.000 1.153 78 D CA -0.614 53.492 54.000 0.176 0.000 0.954 78 D CB 0.957 41.817 40.800 0.100 0.000 1.034 78 D HN 0.152 nan 8.370 nan 0.000 0.518 79 L N 3.634 124.807 121.223 -0.084 0.000 2.012 79 L HA -0.162 4.178 4.340 0.000 0.000 0.210 79 L C 1.280 177.991 176.870 -0.264 0.000 1.073 79 L CA 1.933 56.396 54.840 -0.628 0.000 0.748 79 L CB -0.163 41.475 42.059 -0.701 0.000 0.891 79 L HN 0.224 nan 8.230 nan 0.000 0.431 80 D N -0.139 120.184 120.400 -0.127 0.000 2.310 80 D HA -0.071 4.569 4.640 0.000 0.000 0.212 80 D C 2.001 178.305 176.300 0.008 0.000 0.965 80 D CA 1.186 55.151 54.000 -0.058 0.000 0.879 80 D CB -0.096 40.676 40.800 -0.046 0.000 0.921 80 D HN 0.552 nan 8.370 nan 0.000 0.510 81 A N -0.135 122.712 122.820 0.045 0.000 2.178 81 A HA -0.048 4.272 4.320 0.000 0.000 0.211 81 A C 0.644 178.291 177.584 0.105 0.000 1.157 81 A CA -0.279 51.795 52.037 0.062 0.000 0.780 81 A CB -0.498 18.529 19.000 0.045 0.000 0.828 81 A HN 0.158 nan 8.150 nan 0.000 0.476 82 Y N 2.754 123.098 120.300 0.072 0.000 2.632 82 Y HA 0.196 4.746 4.550 0.000 0.000 0.329 82 Y C -1.766 174.189 175.900 0.092 0.000 1.174 82 Y CA -2.165 56.017 58.100 0.137 0.000 1.469 82 Y CB 0.344 38.917 38.460 0.188 0.000 1.242 82 Y HN 0.202 nan 8.280 nan 0.000 0.540 83 P HA -0.004 nan 4.420 nan 0.000 0.262 83 P C -1.248 176.061 177.300 0.015 0.000 1.182 83 P CA 0.453 63.472 63.100 -0.134 0.000 0.761 83 P CB 0.460 32.041 31.700 -0.197 0.000 0.795 84 R N 1.912 122.435 120.500 0.039 0.000 2.467 84 R HA 0.375 4.715 4.340 0.000 0.000 0.299 84 R C -0.192 176.127 176.300 0.031 0.000 1.120 84 R CA -0.440 55.696 56.100 0.060 0.000 0.940 84 R CB 1.354 31.691 30.300 0.062 0.000 1.161 84 R HN 0.462 nan 8.270 nan 0.000 0.506 85 T N -0.567 114.002 114.554 0.026 0.000 3.401 85 T HA 0.260 4.610 4.350 0.000 0.000 0.341 85 T C -2.240 172.468 174.700 0.014 0.000 1.674 85 T CA -1.905 60.204 62.100 0.016 0.000 1.600 85 T CB 1.195 70.069 68.868 0.011 0.000 0.974 85 T HN 0.108 nan 8.240 nan 0.000 0.672 86 P HA -0.112 nan 4.420 nan 0.000 0.213 86 P C 1.253 178.557 177.300 0.007 0.000 1.170 86 P CA 1.219 64.326 63.100 0.012 0.000 0.902 86 P CB 0.167 31.875 31.700 0.013 0.000 0.789 87 D N -0.572 119.832 120.400 0.006 0.000 2.106 87 D HA -0.208 4.432 4.640 0.000 0.000 0.191 87 D C 1.817 178.119 176.300 0.003 0.000 0.997 87 D CA 1.224 55.226 54.000 0.003 0.000 0.834 87 D CB -1.184 39.618 40.800 0.003 0.000 0.956 87 D HN 0.236 nan 8.370 nan 0.000 0.448 88 D N 0.397 120.800 120.400 0.005 0.000 2.123 88 D HA -0.153 4.488 4.640 0.000 0.000 0.196 88 D C 1.242 177.546 176.300 0.006 0.000 0.992 88 D CA 0.907 54.911 54.000 0.007 0.000 0.833 88 D CB 0.142 40.947 40.800 0.009 0.000 0.954 88 D HN 0.029 nan 8.370 nan 0.000 0.455 89 D N 0.498 120.899 120.400 0.003 0.000 2.092 89 D HA -0.140 4.500 4.640 0.000 0.000 0.193 89 D C 2.303 178.603 176.300 -0.000 0.000 0.994 89 D CA 0.581 54.578 54.000 -0.005 0.000 0.828 89 D CB -0.514 40.278 40.800 -0.012 0.000 0.963 89 D HN 0.318 nan 8.370 nan 0.000 0.450 90 L N 0.442 121.666 121.223 0.002 0.000 2.191 90 L HA -0.106 4.234 4.340 0.000 0.000 0.212 90 L C 2.427 179.298 176.870 0.003 0.000 1.103 90 L CA 0.807 55.649 54.840 0.003 0.000 0.769 90 L CB -0.343 41.717 42.059 0.001 0.000 0.908 90 L HN -0.023 nan 8.230 nan 0.000 0.438 91 A N -0.359 122.462 122.820 0.003 0.000 1.872 91 A HA -0.199 4.122 4.320 0.000 0.000 0.214 91 A C 2.255 179.843 177.584 0.007 0.000 1.187 91 A CA 1.188 53.227 52.037 0.003 0.000 0.614 91 A CB -0.351 18.651 19.000 0.004 0.000 0.826 91 A HN 0.429 nan 8.150 nan 0.000 0.442 92 Q N -0.353 119.452 119.800 0.010 0.000 2.124 92 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 92 Q C 2.084 178.092 176.000 0.013 0.000 0.977 92 Q CA 1.263 57.075 55.803 0.015 0.000 0.850 92 Q CB -0.330 28.421 28.738 0.021 0.000 0.901 92 Q HN 0.669 nan 8.270 nan 0.000 0.429 93 L N 0.017 121.246 121.223 0.010 0.000 2.046 93 L HA -0.189 4.151 4.340 0.000 0.000 0.208 93 L C 2.620 179.497 176.870 0.012 0.000 1.077 93 L CA 1.135 55.982 54.840 0.012 0.000 0.747 93 L CB -0.407 41.661 42.059 0.015 0.000 0.896 93 L HN 0.184 nan 8.230 nan 0.000 0.432 94 R N 0.007 120.513 120.500 0.008 0.000 2.083 94 R HA -0.174 4.166 4.340 0.000 0.000 0.237 94 R C 2.411 178.714 176.300 0.005 0.000 1.137 94 R CA 1.538 57.641 56.100 0.005 0.000 0.951 94 R CB -0.338 29.962 30.300 -0.001 0.000 0.851 94 R HN 0.363 nan 8.270 nan 0.000 0.434 95 A N 0.833 123.656 122.820 0.006 0.000 1.940 95 A HA -0.153 4.167 4.320 0.000 0.000 0.219 95 A C 1.649 179.238 177.584 0.008 0.000 1.176 95 A CA 1.424 53.465 52.037 0.007 0.000 0.631 95 A CB -0.236 18.769 19.000 0.009 0.000 0.814 95 A HN 0.252 nan 8.150 nan 0.000 0.446 96 E N -1.238 118.968 120.200 0.009 0.000 2.502 96 E HA 0.148 4.498 4.350 0.000 0.000 0.194 96 E C 1.234 177.838 176.600 0.006 0.000 1.062 96 E CA 0.668 57.072 56.400 0.006 0.000 0.867 96 E CB -0.294 29.408 29.700 0.004 0.000 0.888 96 E HN 0.812 nan 8.360 nan 0.000 0.510 97 G N 1.137 109.943 108.800 0.010 0.000 2.147 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 97 G C 0.417 175.332 174.900 0.025 0.000 1.005 97 G CA 0.373 45.482 45.100 0.015 0.000 0.713 97 G HN 0.178 nan 8.290 nan 0.000 0.515 98 V N 0.153 120.082 119.914 0.025 0.000 2.637 98 V HA 0.229 4.349 4.120 0.000 0.000 0.296 98 V C 1.418 177.555 176.094 0.070 0.000 1.046 98 V CA 0.927 63.251 62.300 0.040 0.000 1.066 98 V CB 1.431 33.273 31.823 0.031 0.000 0.968 98 V HN 0.516 nan 8.190 nan 0.000 0.483 99 E N 3.653 123.924 120.200 0.119 0.000 2.415 99 E HA 0.291 4.641 4.350 0.000 0.000 0.197 99 E C -0.201 176.554 176.600 0.260 0.000 1.007 99 E CA 0.415 56.931 56.400 0.195 0.000 0.890 99 E CB 0.527 30.431 29.700 0.339 0.000 0.891 99 E HN 0.600 nan 8.360 nan 0.000 0.496 100 I N 0.653 121.354 120.570 0.218 0.000 2.534 100 I HA 0.408 4.579 4.170 0.000 0.000 0.288 100 I C -1.130 175.102 176.117 0.192 0.000 1.077 100 I CA -0.919 60.535 61.300 0.257 0.000 1.051 100 I CB 2.153 40.322 38.000 0.282 0.000 1.234 100 I HN -0.153 nan 8.210 nan 0.000 0.425 101 A N 5.879 128.815 122.820 0.193 0.000 2.330 101 A HA 0.702 5.023 4.320 0.000 0.000 0.313 101 A C -1.330 176.425 177.584 0.284 0.000 1.124 101 A CA -0.347 51.794 52.037 0.173 0.000 0.774 101 A CB 0.933 19.988 19.000 0.093 0.000 1.198 101 A HN 0.523 nan 8.150 nan 0.000 0.465 102 F N 3.900 123.911 119.950 0.101 0.000 2.361 102 F HA 0.531 5.058 4.527 0.000 0.000 0.364 102 F C 0.511 176.356 175.800 0.074 0.000 1.117 102 F CA -0.811 57.250 58.000 0.100 0.000 1.071 102 F CB 1.458 40.496 39.000 0.064 0.000 1.188 102 F HN 0.451 nan 8.300 nan 0.000 0.464 103 T N 5.776 120.242 114.554 -0.147 0.000 3.390 103 T HA 0.427 4.777 4.350 0.000 0.000 0.351 103 T C -2.856 171.667 174.700 -0.294 0.000 1.759 103 T CA -1.819 60.156 62.100 -0.209 0.000 1.561 103 T CB 0.388 69.235 68.868 -0.035 0.000 1.011 103 T HN 0.365 nan 8.240 nan 0.000 0.689 104 P HA 0.254 nan 4.420 nan 0.000 0.274 104 P C 0.354 177.554 177.300 -0.167 0.000 1.246 104 P CA -0.073 62.748 63.100 -0.465 0.000 0.795 104 P CB 0.956 32.158 31.700 -0.831 0.000 1.006 105 T N -2.726 111.789 114.554 -0.065 0.000 2.881 105 T HA 0.192 4.542 4.350 0.000 0.000 0.278 105 T C 1.384 176.180 174.700 0.160 0.000 0.982 105 T CA -0.232 61.915 62.100 0.079 0.000 0.989 105 T CB -0.251 68.651 68.868 0.057 0.000 1.058 105 T HN 0.292 nan 8.240 nan 0.000 0.529 106 T N 1.114 115.859 114.554 0.318 0.000 2.788 106 T HA -0.015 4.336 4.350 0.000 0.000 0.268 106 T C 2.318 177.181 174.700 0.270 0.000 1.044 106 T CA 1.385 63.745 62.100 0.434 0.000 1.139 106 T CB -0.798 68.246 68.868 0.293 0.000 0.867 106 T HN 0.794 nan 8.240 nan 0.000 0.454 107 A N 1.164 124.074 122.820 0.150 0.000 1.930 107 A HA 0.214 4.534 4.320 0.000 0.000 0.217 107 A C 2.550 180.170 177.584 0.060 0.000 1.175 107 A CA 1.666 53.766 52.037 0.105 0.000 0.627 107 A CB -0.830 18.211 19.000 0.068 0.000 0.815 107 A HN 0.500 nan 8.150 nan 0.000 0.443 108 A N -1.419 121.409 122.820 0.014 0.000 2.016 108 A HA 0.060 4.380 4.320 0.000 0.000 0.217 108 A C 2.079 179.591 177.584 -0.119 0.000 1.162 108 A CA 1.531 53.547 52.037 -0.035 0.000 0.662 108 A CB -0.319 18.661 19.000 -0.034 0.000 0.812 108 A HN 0.402 nan 8.150 nan 0.000 0.450 109 M N -1.932 117.536 119.600 -0.221 0.000 2.334 109 M HA 0.111 4.591 4.480 0.000 0.000 0.266 109 M C -0.024 175.945 176.300 -0.551 0.000 1.082 109 M CA 1.063 56.067 55.300 -0.492 0.000 1.141 109 M CB -0.717 31.354 32.600 -0.881 0.000 1.380 109 M HN 0.476 nan 8.290 nan 0.000 0.440 110 Y N 0.298 120.610 120.300 0.020 0.000 2.525 110 Y HA 0.248 4.798 4.550 0.000 0.000 0.365 110 Y C -1.425 174.493 175.900 0.031 0.000 0.929 110 Y CA -1.655 56.471 58.100 0.044 0.000 1.196 110 Y CB -0.050 38.459 38.460 0.082 0.000 1.232 110 Y HN 0.137 nan 8.280 nan 0.000 0.613 111 P HA -0.151 nan 4.420 nan 0.000 0.222 111 P C 0.186 177.530 177.300 0.074 0.000 1.147 111 P CA 1.565 64.707 63.100 0.070 0.000 0.790 111 P CB 0.548 32.266 31.700 0.030 0.000 0.780 112 D N -0.579 119.875 120.400 0.090 0.000 2.501 112 D HA 0.237 4.877 4.640 0.000 0.000 0.226 112 D C 1.244 177.600 176.300 0.093 0.000 1.198 112 D CA 0.327 54.372 54.000 0.075 0.000 0.830 112 D CB 0.824 41.659 40.800 0.058 0.000 1.014 112 D HN 0.115 nan 8.370 nan 0.000 0.496 113 G N 1.447 110.323 108.800 0.127 0.000 2.601 113 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 113 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 113 G C -0.193 174.778 174.900 0.119 0.000 1.294 113 G CA -0.641 44.518 45.100 0.099 0.000 0.912 113 G HN 0.279 nan 8.290 nan 0.000 0.574 114 L N 1.277 122.525 121.223 0.041 0.000 2.283 114 L HA 0.564 4.904 4.340 0.000 0.000 0.287 114 L C 1.324 178.230 176.870 0.060 0.000 1.073 114 L CA -0.194 54.675 54.840 0.049 0.000 0.822 114 L CB 1.166 43.215 42.059 -0.017 0.000 1.186 114 L HN 0.793 nan 8.230 nan 0.000 0.436 115 R N 1.262 121.813 120.500 0.085 0.000 2.420 115 R HA 0.288 4.628 4.340 0.000 0.000 0.126 115 R C -0.068 176.267 176.300 0.060 0.000 1.871 115 R CA -0.243 55.893 56.100 0.060 0.000 1.558 115 R CB 0.508 30.842 30.300 0.056 0.000 1.338 115 R HN 0.479 nan 8.270 nan 0.000 0.471 116 T N 1.966 116.555 114.554 0.059 0.000 2.851 116 T HA 0.263 4.614 4.350 0.000 0.000 0.298 116 T C -0.072 174.675 174.700 0.078 0.000 0.977 116 T CA -0.040 62.090 62.100 0.050 0.000 1.126 116 T CB 1.190 70.075 68.868 0.027 0.000 0.916 116 T HN 0.568 nan 8.240 nan 0.000 0.529 117 T N -0.957 113.645 114.554 0.079 0.000 2.864 117 T HA 0.674 5.024 4.350 0.000 0.000 0.289 117 T C -0.543 174.228 174.700 0.119 0.000 1.082 117 T CA -0.871 61.293 62.100 0.107 0.000 1.009 117 T CB 1.004 69.933 68.868 0.102 0.000 1.234 117 T HN 0.265 nan 8.240 nan 0.000 0.526 118 V N 1.849 121.851 119.914 0.147 0.000 2.439 118 V HA 0.549 4.670 4.120 0.000 0.000 0.282 118 V C -0.209 175.965 176.094 0.133 0.000 1.039 118 V CA -0.534 61.881 62.300 0.191 0.000 0.913 118 V CB 1.152 33.105 31.823 0.218 0.000 0.983 118 V HN 0.970 nan 8.190 nan 0.000 0.460 119 Q N 6.800 126.678 119.800 0.131 0.000 2.372 119 Q HA 0.501 4.841 4.340 0.000 0.000 0.259 119 Q C -2.567 173.460 176.000 0.045 0.000 0.993 119 Q CA -1.391 54.461 55.803 0.082 0.000 0.854 119 Q CB 1.498 30.281 28.738 0.076 0.000 1.231 119 Q HN 0.536 nan 8.270 nan 0.000 0.462 120 P HA 0.275 nan 4.420 nan 0.000 0.272 120 P C -0.080 177.196 177.300 -0.039 0.000 1.240 120 P CA -0.357 62.722 63.100 -0.035 0.000 0.791 120 P CB 0.721 32.417 31.700 -0.005 0.000 0.978 121 G N 1.314 110.066 108.800 -0.080 0.000 2.570 121 G HA2 0.151 4.112 3.960 0.000 0.000 0.276 121 G HA3 0.151 4.112 3.960 0.000 0.000 0.276 121 G C -1.388 173.482 174.900 -0.049 0.000 1.346 121 G CA -0.713 44.349 45.100 -0.064 0.000 1.034 121 G HN 0.361 nan 8.290 nan 0.000 0.512 122 P HA -0.114 nan 4.420 nan 0.000 0.219 122 P C 1.974 179.249 177.300 -0.041 0.000 1.146 122 P CA 0.421 63.502 63.100 -0.030 0.000 0.808 122 P CB 0.109 31.792 31.700 -0.027 0.000 0.779 123 L N 0.406 121.583 121.223 -0.077 0.000 2.187 123 L HA -0.076 4.264 4.340 0.000 0.000 0.213 123 L C 2.292 179.102 176.870 -0.100 0.000 1.100 123 L CA 1.783 56.559 54.840 -0.107 0.000 0.765 123 L CB -1.417 40.545 42.059 -0.162 0.000 0.904 123 L HN -0.075 nan 8.230 nan 0.000 0.437 124 A N -0.954 121.827 122.820 -0.066 0.000 2.172 124 A HA 0.143 4.463 4.320 0.000 0.000 0.216 124 A C 2.212 179.917 177.584 0.201 0.000 1.154 124 A CA 1.149 53.236 52.037 0.083 0.000 0.701 124 A CB -0.768 18.310 19.000 0.130 0.000 0.789 124 A HN 0.532 nan 8.150 nan 0.000 0.465 125 A N -0.643 122.230 122.820 0.088 0.000 2.308 125 A HA 0.302 4.622 4.320 0.000 0.000 0.217 125 A C 0.666 178.281 177.584 0.052 0.000 1.216 125 A CA -0.066 52.017 52.037 0.077 0.000 0.864 125 A CB 0.069 19.093 19.000 0.041 0.000 0.902 125 A HN 0.578 nan 8.150 nan 0.000 0.499 126 E N -1.009 119.210 120.200 0.031 0.000 2.254 126 E HA 0.604 4.954 4.350 0.000 0.000 0.258 126 E C 0.311 176.891 176.600 -0.034 0.000 1.033 126 E CA -0.698 55.687 56.400 -0.026 0.000 0.893 126 E CB 0.935 30.592 29.700 -0.072 0.000 1.204 126 E HN 0.181 nan 8.360 nan 0.000 0.425 127 L N -0.286 120.820 121.223 -0.195 0.000 4.990 127 L HA -0.433 3.908 4.340 0.000 0.000 0.053 127 L C 1.767 178.642 176.870 0.008 0.000 3.174 127 L CA 1.426 56.009 54.840 -0.428 0.000 1.483 127 L CB -1.119 40.686 42.059 -0.424 0.000 2.968 127 L HN 0.623 nan 8.230 nan 0.000 0.908 128 E N 0.562 120.885 120.200 0.206 0.000 2.204 128 E HA -0.109 4.241 4.350 0.000 0.000 0.195 128 E C 1.917 178.602 176.600 0.142 0.000 0.990 128 E CA 1.381 57.925 56.400 0.239 0.000 0.821 128 E CB -0.380 29.477 29.700 0.260 0.000 0.750 128 E HN 0.741 nan 8.360 nan 0.000 0.477 129 G N 0.603 109.552 108.800 0.248 0.000 2.534 129 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 129 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 129 G C 1.582 176.536 174.900 0.091 0.000 1.128 129 G CA 0.714 45.926 45.100 0.187 0.000 0.784 129 G HN 0.378 nan 8.290 nan 0.000 0.542 130 G N 1.719 110.565 108.800 0.076 0.000 2.480 130 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 130 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 130 G C 0.126 175.051 174.900 0.043 0.000 1.200 130 G CA 1.178 46.310 45.100 0.054 0.000 0.782 130 G HN 0.433 nan 8.290 nan 0.000 0.554 131 P HA 0.098 nan 4.420 nan 0.000 0.222 131 P C 0.477 177.771 177.300 -0.011 0.000 1.153 131 P CA 0.662 63.770 63.100 0.013 0.000 0.798 131 P CB 0.336 32.042 31.700 0.009 0.000 0.796 132 R N -0.049 120.435 120.500 -0.027 0.000 2.564 132 R HA 0.221 4.561 4.340 0.000 0.000 0.282 132 R C -1.977 174.321 176.300 -0.004 0.000 1.573 132 R CA -1.397 54.678 56.100 -0.042 0.000 1.588 132 R CB 0.604 30.827 30.300 -0.129 0.000 1.154 132 R HN 0.129 nan 8.270 nan 0.000 0.606 133 P HA -0.191 nan 4.420 nan 0.000 0.222 133 P C 0.990 178.322 177.300 0.054 0.000 1.142 133 P CA 1.493 64.621 63.100 0.047 0.000 0.788 133 P CB 0.308 32.030 31.700 0.037 0.000 0.767 134 T N -5.997 108.578 114.554 0.035 0.000 3.054 134 T HA 0.062 4.412 4.350 0.000 0.000 0.255 134 T C 1.640 176.343 174.700 0.006 0.000 1.035 134 T CA -0.016 62.102 62.100 0.030 0.000 0.941 134 T CB -0.930 67.951 68.868 0.022 0.000 1.026 134 T HN 0.035 nan 8.240 nan 0.000 0.533 135 H N 1.149 120.129 119.070 -0.150 0.000 2.290 135 H HA 0.000 4.556 4.556 0.000 0.000 0.298 135 H C 1.367 176.533 175.328 -0.270 0.000 1.087 135 H CA 1.977 57.849 56.048 -0.295 0.000 1.291 135 H CB -0.696 28.742 29.762 -0.541 0.000 1.369 135 H HN 0.485 nan 8.280 nan 0.000 0.492 136 F N -0.064 119.816 119.950 -0.117 0.000 2.293 136 F HA -0.040 4.487 4.527 0.000 0.000 0.300 136 F C 2.753 178.479 175.800 -0.124 0.000 1.086 136 F CA 0.460 58.355 58.000 -0.174 0.000 1.375 136 F CB -0.288 38.681 39.000 -0.052 0.000 1.045 136 F HN 0.354 nan 8.300 nan 0.000 0.516 137 A N 0.461 123.332 122.820 0.086 0.000 1.933 137 A HA -0.075 4.245 4.320 0.000 0.000 0.218 137 A C 2.511 180.123 177.584 0.048 0.000 1.175 137 A CA 1.740 53.818 52.037 0.069 0.000 0.628 137 A CB -1.511 17.526 19.000 0.062 0.000 0.814 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 G N -0.539 108.253 108.800 -0.013 0.000 2.421 138 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 138 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 138 G C 1.523 176.432 174.900 0.015 0.000 1.171 138 G CA 1.250 46.349 45.100 -0.001 0.000 0.775 138 G HN 0.304 nan 8.290 nan 0.000 0.543 139 V N 1.202 121.058 119.914 -0.096 0.000 2.237 139 V HA -0.127 3.993 4.120 0.000 0.000 0.245 139 V C 2.916 179.054 176.094 0.073 0.000 1.046 139 V CA 1.498 63.785 62.300 -0.021 0.000 1.007 139 V CB -0.534 31.251 31.823 -0.062 0.000 0.638 139 V HN 0.324 nan 8.190 nan 0.000 0.445 140 L N -0.274 120.987 121.223 0.063 0.000 2.131 140 L HA -0.179 4.162 4.340 0.000 0.000 0.210 140 L C 2.589 179.528 176.870 0.115 0.000 1.092 140 L CA 1.936 56.812 54.840 0.061 0.000 0.759 140 L CB -1.276 40.795 42.059 0.020 0.000 0.903 140 L HN 0.407 nan 8.230 nan 0.000 0.435 141 T N -0.508 114.128 114.554 0.136 0.000 2.708 141 T HA -0.178 4.172 4.350 0.000 0.000 0.266 141 T C 1.933 176.741 174.700 0.180 0.000 1.037 141 T CA 1.385 63.588 62.100 0.172 0.000 1.146 141 T CB -0.239 68.751 68.868 0.204 0.000 0.865 141 T HN 0.127 nan 8.240 nan 0.000 0.435 142 V N 1.075 121.117 119.914 0.213 0.000 2.453 142 V HA -0.085 4.035 4.120 0.000 0.000 0.247 142 V C 2.453 178.655 176.094 0.181 0.000 1.048 142 V CA 1.214 63.644 62.300 0.217 0.000 1.049 142 V CB -0.313 31.712 31.823 0.337 0.000 0.672 142 V HN 0.319 nan 8.190 nan 0.000 0.457 143 V N -0.054 119.976 119.914 0.193 0.000 2.358 143 V HA -0.201 3.919 4.120 0.000 0.000 0.246 143 V C 2.417 178.612 176.094 0.168 0.000 1.047 143 V CA 2.069 64.500 62.300 0.217 0.000 1.035 143 V CB -0.584 31.392 31.823 0.255 0.000 0.658 143 V HN 0.582 nan 8.190 nan 0.000 0.452 144 L N 0.403 121.714 121.223 0.146 0.000 2.012 144 L HA -0.202 4.139 4.340 0.000 0.000 0.210 144 L C 2.386 179.311 176.870 0.092 0.000 1.073 144 L CA 2.050 56.971 54.840 0.136 0.000 0.748 144 L CB -0.739 41.424 42.059 0.172 0.000 0.891 144 L HN 0.223 nan 8.230 nan 0.000 0.431 145 K N -0.764 119.678 120.400 0.070 0.000 2.057 145 K HA -0.143 4.177 4.320 0.000 0.000 0.207 145 K C 2.091 178.707 176.600 0.027 0.000 1.049 145 K CA 1.704 58.001 56.287 0.017 0.000 0.931 145 K CB -0.343 32.129 32.500 -0.046 0.000 0.714 145 K HN 0.343 nan 8.250 nan 0.000 0.440 146 L N 0.784 122.051 121.223 0.074 0.000 2.093 146 L HA -0.170 4.171 4.340 0.000 0.000 0.208 146 L C 2.226 179.131 176.870 0.059 0.000 1.085 146 L CA 0.941 55.841 54.840 0.100 0.000 0.755 146 L CB -0.340 41.814 42.059 0.158 0.000 0.904 146 L HN 0.181 nan 8.230 nan 0.000 0.435 147 L N -0.908 120.358 121.223 0.072 0.000 2.141 147 L HA -0.177 4.163 4.340 0.000 0.000 0.209 147 L C 2.710 179.587 176.870 0.012 0.000 1.094 147 L CA 0.825 55.697 54.840 0.053 0.000 0.763 147 L CB -0.403 41.705 42.059 0.081 0.000 0.908 147 L HN 0.339 nan 8.230 nan 0.000 0.437 148 Q N -0.306 119.497 119.800 0.005 0.000 2.187 148 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 148 Q C 2.268 178.232 176.000 -0.060 0.000 0.957 148 Q CA 1.206 56.995 55.803 -0.023 0.000 0.857 148 Q CB 0.092 28.818 28.738 -0.020 0.000 0.929 148 Q HN 0.559 nan 8.270 nan 0.000 0.453 149 I N -0.293 120.231 120.570 -0.077 0.000 2.233 149 I HA -0.181 3.990 4.170 0.000 0.000 0.243 149 I C 2.095 178.093 176.117 -0.197 0.000 1.093 149 I CA 0.780 61.991 61.300 -0.149 0.000 1.380 149 I CB -0.038 37.854 38.000 -0.181 0.000 1.067 149 I HN -0.073 nan 8.210 nan 0.000 0.413 150 V N -0.568 119.246 119.914 -0.167 0.000 2.725 150 V HA -0.001 4.119 4.120 0.000 0.000 0.247 150 V C 1.296 177.325 176.094 -0.107 0.000 1.058 150 V CA 0.209 62.409 62.300 -0.166 0.000 1.080 150 V CB -0.535 31.216 31.823 -0.120 0.000 0.713 150 V HN 0.460 nan 8.190 nan 0.000 0.465 151 R N 0.845 121.304 120.500 -0.068 0.000 3.127 151 R HA -0.156 4.184 4.340 0.000 0.000 0.247 151 R C -2.411 173.867 176.300 -0.037 0.000 0.896 151 R CA 0.356 56.428 56.100 -0.046 0.000 0.624 151 R CB -1.222 29.043 30.300 -0.059 0.000 1.154 151 R HN 0.410 nan 8.270 nan 0.000 0.474 152 P HA 0.128 nan 4.420 nan 0.000 0.276 152 P C -0.022 177.284 177.300 0.010 0.000 1.252 152 P CA -0.346 62.756 63.100 0.003 0.000 0.802 152 P CB 0.603 32.322 31.700 0.033 0.000 1.035 153 D N 0.477 120.889 120.400 0.020 0.000 2.213 153 D HA 0.012 4.653 4.640 0.000 0.000 0.205 153 D C 0.550 176.860 176.300 0.016 0.000 0.961 153 D CA 1.176 55.185 54.000 0.016 0.000 0.853 153 D CB 0.522 41.335 40.800 0.021 0.000 0.967 153 D HN 0.384 nan 8.370 nan 0.000 0.496 154 R N -0.019 120.508 120.500 0.045 0.000 2.698 154 R HA 0.565 4.905 4.340 0.000 0.000 0.275 154 R C -1.321 174.992 176.300 0.020 0.000 1.001 154 R CA -0.616 55.471 56.100 -0.022 0.000 0.896 154 R CB 3.257 33.534 30.300 -0.038 0.000 1.218 154 R HN -0.175 nan 8.270 nan 0.000 0.462 155 V N 3.470 123.303 119.914 -0.136 0.000 2.656 155 V HA 0.620 4.740 4.120 0.000 0.000 0.307 155 V C -1.566 174.343 176.094 -0.307 0.000 1.051 155 V CA -0.662 61.609 62.300 -0.049 0.000 0.893 155 V CB 1.568 33.410 31.823 0.032 0.000 0.999 155 V HN 0.559 nan 8.190 nan 0.000 0.426 156 F N 6.332 126.137 119.950 -0.241 0.000 2.443 156 F HA 0.744 5.271 4.527 0.000 0.000 0.335 156 F C -0.321 175.206 175.800 -0.455 0.000 1.104 156 F CA -0.754 57.130 58.000 -0.192 0.000 1.013 156 F CB 1.660 40.601 39.000 -0.099 0.000 1.136 156 F HN 0.335 nan 8.300 nan 0.000 0.470 157 F N 0.192 120.238 119.950 0.161 0.000 2.588 157 F HA 0.640 5.167 4.527 0.000 0.000 0.310 157 F C 0.463 176.341 175.800 0.131 0.000 1.082 157 F CA -1.185 56.894 58.000 0.131 0.000 0.929 157 F CB 2.069 41.105 39.000 0.060 0.000 1.254 157 F HN 0.565 nan 8.300 nan 0.000 0.455 158 G N 0.912 109.913 108.800 0.334 0.000 2.395 158 G HA2 0.274 4.234 3.960 0.000 0.000 0.283 158 G HA3 0.274 4.234 3.960 0.000 0.000 0.283 158 G C 0.256 175.294 174.900 0.229 0.000 1.178 158 G CA -0.351 44.892 45.100 0.239 0.000 0.837 158 G HN 0.846 nan 8.290 nan 0.000 0.518 159 E N 0.733 121.058 120.200 0.208 0.000 2.409 159 E HA -0.120 4.231 4.350 0.000 0.000 0.198 159 E C 2.096 178.842 176.600 0.244 0.000 1.024 159 E CA 0.510 57.063 56.400 0.256 0.000 0.861 159 E CB 0.195 30.040 29.700 0.241 0.000 0.788 159 E HN 0.674 nan 8.360 nan 0.000 0.521 160 K N 1.307 121.819 120.400 0.187 0.000 2.044 160 K HA -0.153 4.167 4.320 0.000 0.000 0.210 160 K C 0.333 177.049 176.600 0.193 0.000 1.049 160 K CA 1.394 57.777 56.287 0.161 0.000 0.927 160 K CB 0.206 32.787 32.500 0.136 0.000 0.713 160 K HN -0.051 nan 8.250 nan 0.000 0.443 161 D N 0.470 120.999 120.400 0.214 0.000 2.638 161 D HA -0.009 4.631 4.640 0.000 0.000 0.245 161 D C -0.061 176.359 176.300 0.200 0.000 1.176 161 D CA -0.164 53.972 54.000 0.226 0.000 0.996 161 D CB 0.424 41.370 40.800 0.243 0.000 1.012 161 D HN 0.240 nan 8.370 nan 0.000 0.515 162 Y N 1.869 122.224 120.300 0.092 0.000 2.128 162 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 162 Y C 2.504 178.394 175.900 -0.017 0.000 1.154 162 Y CA 1.924 60.048 58.100 0.041 0.000 1.149 162 Y CB 0.243 38.727 38.460 0.039 0.000 0.976 162 Y HN 0.217 nan 8.280 nan 0.000 0.505 163 Q N -0.085 119.759 119.800 0.074 0.000 2.084 163 Q HA -0.315 4.025 4.340 0.000 0.000 0.202 163 Q C 2.410 178.192 176.000 -0.364 0.000 0.978 163 Q CA 1.974 57.690 55.803 -0.144 0.000 0.844 163 Q CB -0.265 28.446 28.738 -0.046 0.000 0.898 163 Q HN 0.707 nan 8.270 nan 0.000 0.426 164 Q N -0.009 119.709 119.800 -0.137 0.000 2.096 164 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 164 Q C 2.116 177.909 176.000 -0.345 0.000 0.982 164 Q CA 1.553 57.280 55.803 -0.127 0.000 0.850 164 Q CB -0.209 28.636 28.738 0.177 0.000 0.901 164 Q HN 0.450 nan 8.270 nan 0.000 0.422 165 L N 0.180 121.209 121.223 -0.324 0.000 2.017 165 L HA -0.128 4.212 4.340 0.000 0.000 0.208 165 L C 2.177 178.774 176.870 -0.456 0.000 1.073 165 L CA 1.520 56.114 54.840 -0.409 0.000 0.745 165 L CB -0.686 41.196 42.059 -0.294 0.000 0.894 165 L HN 0.147 nan 8.230 nan 0.000 0.432 166 V N -0.231 119.371 119.914 -0.520 0.000 2.343 166 V HA -0.301 3.819 4.120 0.000 0.000 0.247 166 V C 2.618 178.493 176.094 -0.363 0.000 1.051 166 V CA 2.047 64.084 62.300 -0.438 0.000 1.036 166 V CB -0.589 30.984 31.823 -0.418 0.000 0.654 166 V HN 0.457 nan 8.190 nan 0.000 0.451 167 L N -0.716 120.260 121.223 -0.413 0.000 2.131 167 L HA -0.153 4.187 4.340 0.000 0.000 0.210 167 L C 2.357 179.025 176.870 -0.337 0.000 1.092 167 L CA 0.996 55.605 54.840 -0.386 0.000 0.759 167 L CB -0.412 41.345 42.059 -0.503 0.000 0.903 167 L HN 0.274 nan 8.230 nan 0.000 0.435 168 I N -0.339 119.999 120.570 -0.387 0.000 2.353 168 I HA -0.189 3.981 4.170 0.000 0.000 0.248 168 I C 2.608 178.567 176.117 -0.262 0.000 1.119 168 I CA 1.304 62.383 61.300 -0.368 0.000 1.417 168 I CB -0.991 36.617 38.000 -0.653 0.000 1.078 168 I HN 0.272 nan 8.210 nan 0.000 0.421 169 R N 0.414 120.759 120.500 -0.258 0.000 2.096 169 R HA -0.167 4.173 4.340 0.000 0.000 0.235 169 R C 2.182 178.375 176.300 -0.180 0.000 1.127 169 R CA 1.114 57.102 56.100 -0.185 0.000 0.968 169 R CB -0.232 29.961 30.300 -0.178 0.000 0.861 169 R HN 0.530 nan 8.270 nan 0.000 0.440 170 Q N 0.411 120.082 119.800 -0.215 0.000 2.119 170 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 170 Q C 2.205 178.046 176.000 -0.265 0.000 0.972 170 Q CA 1.056 56.731 55.803 -0.215 0.000 0.847 170 Q CB -0.137 28.467 28.738 -0.223 0.000 0.903 170 Q HN 0.200 nan 8.270 nan 0.000 0.433 171 L N 0.163 121.209 121.223 -0.294 0.000 2.017 171 L HA -0.162 4.178 4.340 0.000 0.000 0.208 171 L C 2.125 178.836 176.870 -0.265 0.000 1.073 171 L CA 1.487 56.096 54.840 -0.384 0.000 0.745 171 L CB -0.513 41.394 42.059 -0.255 0.000 0.894 171 L HN -0.041 nan 8.230 nan 0.000 0.432 172 V N 0.273 120.101 119.914 -0.142 0.000 2.295 172 V HA -0.300 3.820 4.120 0.000 0.000 0.246 172 V C 2.815 178.880 176.094 -0.049 0.000 1.049 172 V CA 1.755 64.021 62.300 -0.056 0.000 1.024 172 V CB -1.340 30.457 31.823 -0.042 0.000 0.648 172 V HN 0.652 nan 8.190 nan 0.000 0.447 173 A N 0.008 122.776 122.820 -0.085 0.000 1.855 173 A HA -0.224 4.096 4.320 0.000 0.000 0.215 173 A C 1.971 179.526 177.584 -0.050 0.000 1.191 173 A CA 1.953 53.953 52.037 -0.062 0.000 0.613 173 A CB -0.664 18.288 19.000 -0.078 0.000 0.829 173 A HN 0.541 nan 8.150 nan 0.000 0.442 174 D N -0.797 119.532 120.400 -0.119 0.000 2.178 174 D HA -0.068 4.572 4.640 0.000 0.000 0.202 174 D C 1.161 177.526 176.300 0.108 0.000 0.974 174 D CA 0.964 54.905 54.000 -0.098 0.000 0.841 174 D CB -0.328 40.308 40.800 -0.274 0.000 0.953 174 D HN 0.640 nan 8.370 nan 0.000 0.478 175 F N -0.255 119.682 119.950 -0.020 0.000 2.664 175 F HA 0.112 4.639 4.527 0.000 0.000 0.303 175 F C 0.011 175.802 175.800 -0.014 0.000 1.092 175 F CA -0.674 57.318 58.000 -0.015 0.000 1.305 175 F CB -0.178 38.816 39.000 -0.011 0.000 1.054 175 F HN -0.193 nan 8.300 nan 0.000 0.565 176 N N 1.116 119.906 118.700 0.150 0.000 2.735 176 N HA -0.205 4.535 4.740 0.000 0.000 0.248 176 N C -0.684 174.866 175.510 0.067 0.000 1.083 176 N CA 0.214 53.310 53.050 0.078 0.000 0.703 176 N CB -1.767 36.757 38.487 0.062 0.000 1.005 176 N HN 0.259 nan 8.380 nan 0.000 0.550 177 L N -0.039 121.231 121.223 0.079 0.000 2.455 177 L HA 0.127 4.467 4.340 0.000 0.000 0.272 177 L C 0.871 177.759 176.870 0.031 0.000 1.174 177 L CA 0.041 54.918 54.840 0.062 0.000 0.869 177 L CB 0.357 42.462 42.059 0.077 0.000 1.130 177 L HN 0.121 nan 8.230 nan 0.000 0.474 178 D N 3.501 123.914 120.400 0.022 0.000 2.631 178 D HA 0.325 4.965 4.640 0.000 0.000 0.227 178 D C -0.937 175.367 176.300 0.006 0.000 1.146 178 D CA 0.106 54.112 54.000 0.009 0.000 1.009 178 D CB 0.448 41.251 40.800 0.004 0.000 1.057 178 D HN 0.171 nan 8.370 nan 0.000 0.509 179 V N 1.331 121.248 119.914 0.006 0.000 2.969 179 V HA 0.744 4.864 4.120 0.000 0.000 0.304 179 V C -1.174 174.912 176.094 -0.014 0.000 1.192 179 V CA -0.763 61.538 62.300 0.001 0.000 0.962 179 V CB 1.937 33.771 31.823 0.018 0.000 1.045 179 V HN 0.398 nan 8.190 nan 0.000 0.428 180 A N 5.263 128.062 122.820 -0.035 0.000 2.328 180 A HA 0.740 5.060 4.320 0.000 0.000 0.284 180 A C -0.536 176.987 177.584 -0.102 0.000 1.160 180 A CA -0.342 51.657 52.037 -0.063 0.000 0.818 180 A CB 1.037 19.994 19.000 -0.072 0.000 1.087 180 A HN 1.088 nan 8.150 nan 0.000 0.504 181 V N 3.736 123.600 119.914 -0.083 0.000 2.407 181 V HA 0.329 4.449 4.120 0.000 0.000 0.278 181 V C -0.158 175.853 176.094 -0.140 0.000 1.037 181 V CA -0.287 61.972 62.300 -0.067 0.000 0.900 181 V CB 1.275 33.090 31.823 -0.014 0.000 0.983 181 V HN 0.598 nan 8.190 nan 0.000 0.459 182 V N 4.362 124.113 119.914 -0.273 0.000 2.384 182 V HA 0.637 4.757 4.120 0.000 0.000 0.287 182 V C 0.712 176.758 176.094 -0.079 0.000 1.020 182 V CA -0.440 61.680 62.300 -0.299 0.000 0.850 182 V CB 1.652 33.014 31.823 -0.768 0.000 0.987 182 V HN 0.931 nan 8.190 nan 0.000 0.436 183 G N 3.604 112.415 108.800 0.019 0.000 2.356 183 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 183 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 183 G C -0.806 174.176 174.900 0.137 0.000 1.145 183 G CA -0.302 44.861 45.100 0.105 0.000 0.850 183 G HN 0.538 nan 8.290 nan 0.000 0.487 184 V N 4.518 124.541 119.914 0.181 0.000 2.459 184 V HA 0.328 4.448 4.120 0.000 0.000 0.295 184 V C -1.998 174.185 176.094 0.147 0.000 1.029 184 V CA -1.642 60.764 62.300 0.176 0.000 0.874 184 V CB 2.200 34.149 31.823 0.211 0.000 0.985 184 V HN 0.596 nan 8.190 nan 0.000 0.438 185 P HA 0.081 nan 4.420 nan 0.000 0.267 185 P C 0.004 177.360 177.300 0.094 0.000 1.200 185 P CA 0.090 63.251 63.100 0.101 0.000 0.772 185 P CB 0.176 31.923 31.700 0.078 0.000 0.855 186 T N 2.109 116.715 114.554 0.086 0.000 2.902 186 T HA 0.107 4.457 4.350 0.000 0.000 0.301 186 T C 0.353 175.085 174.700 0.052 0.000 1.012 186 T CA -0.039 62.105 62.100 0.074 0.000 1.151 186 T CB -0.061 68.846 68.868 0.065 0.000 0.946 186 T HN 0.047 nan 8.240 nan 0.000 0.542 187 V N 5.922 125.864 119.914 0.046 0.000 2.498 187 V HA 0.387 4.507 4.120 0.000 0.000 0.279 187 V C 0.575 176.670 176.094 0.000 0.000 1.048 187 V CA -0.338 61.979 62.300 0.028 0.000 0.967 187 V CB 0.973 32.818 31.823 0.037 0.000 0.988 187 V HN 0.738 nan 8.190 nan 0.000 0.473 188 R N 2.945 123.442 120.500 -0.005 0.000 2.803 188 R HA 0.533 4.873 4.340 0.000 0.000 0.276 188 R C -0.568 175.716 176.300 -0.026 0.000 0.978 188 R CA -0.885 55.204 56.100 -0.018 0.000 0.939 188 R CB 2.304 32.602 30.300 -0.005 0.000 1.179 188 R HN 0.689 nan 8.270 nan 0.000 0.472 189 E N 0.413 120.590 120.200 -0.038 0.000 2.391 189 E HA 0.090 4.440 4.350 0.000 0.000 0.255 189 E C 0.884 177.471 176.600 -0.022 0.000 1.187 189 E CA 0.057 56.435 56.400 -0.037 0.000 0.941 189 E CB 0.715 30.387 29.700 -0.047 0.000 1.010 189 E HN 0.697 nan 8.360 nan 0.000 0.458 190 A N 1.952 124.761 122.820 -0.019 0.000 1.958 190 A HA -0.246 4.074 4.320 0.000 0.000 0.221 190 A C 1.423 179.000 177.584 -0.012 0.000 1.178 190 A CA 2.345 54.374 52.037 -0.013 0.000 0.642 190 A CB -0.591 18.401 19.000 -0.013 0.000 0.816 190 A HN 0.700 nan 8.150 nan 0.000 0.453 191 D N -2.954 117.437 120.400 -0.015 0.000 2.328 191 D HA 0.327 4.967 4.640 0.000 0.000 0.221 191 D C 1.127 177.420 176.300 -0.012 0.000 1.072 191 D CA 0.980 54.972 54.000 -0.014 0.000 0.850 191 D CB -0.358 40.433 40.800 -0.015 0.000 0.922 191 D HN 0.824 nan 8.370 nan 0.000 0.516 192 G N 0.041 108.834 108.800 -0.011 0.000 2.232 192 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 192 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 192 G C 0.012 174.905 174.900 -0.012 0.000 0.996 192 G CA -0.056 45.039 45.100 -0.007 0.000 0.626 192 G HN 0.448 nan 8.290 nan 0.000 0.509 193 L N 2.411 123.623 121.223 -0.019 0.000 2.559 193 L HA 0.619 4.959 4.340 0.000 0.000 0.274 193 L C 1.043 177.895 176.870 -0.031 0.000 1.205 193 L CA 0.353 55.179 54.840 -0.025 0.000 0.907 193 L CB 0.207 42.247 42.059 -0.032 0.000 1.153 193 L HN 1.034 nan 8.230 nan 0.000 0.490 194 A N 7.009 129.816 122.820 -0.023 0.000 2.488 194 A HA 0.250 4.570 4.320 0.000 0.000 0.249 194 A C 0.451 177.999 177.584 -0.060 0.000 1.083 194 A CA -0.345 51.678 52.037 -0.023 0.000 0.768 194 A CB -0.225 18.776 19.000 0.002 0.000 1.017 194 A HN 0.837 nan 8.150 nan 0.000 0.496 195 M N 2.417 121.956 119.600 -0.101 0.000 2.248 195 M HA 0.254 4.734 4.480 0.000 0.000 0.345 195 M C 0.535 176.679 176.300 -0.260 0.000 1.243 195 M CA 0.805 55.962 55.300 -0.239 0.000 1.090 195 M CB 0.484 32.865 32.600 -0.365 0.000 1.683 195 M HN 0.827 nan 8.290 nan 0.000 0.450 196 S N 0.713 116.248 115.700 -0.276 0.000 2.552 196 S HA 0.311 4.781 4.470 0.000 0.000 0.272 196 S C 0.566 175.126 174.600 -0.067 0.000 1.150 196 S CA -0.413 57.739 58.200 -0.080 0.000 0.849 196 S CB 1.346 64.556 63.200 0.017 0.000 1.113 196 S HN 0.764 nan 8.310 nan 0.000 0.458 197 S N 2.865 118.624 115.700 0.099 0.000 2.481 197 S HA 0.007 4.477 4.470 0.000 0.000 0.231 197 S C 1.491 176.043 174.600 -0.080 0.000 0.996 197 S CA 0.272 58.493 58.200 0.035 0.000 0.942 197 S CB -0.382 62.873 63.200 0.091 0.000 0.768 197 S HN 0.725 nan 8.310 nan 0.000 0.520 198 R N 1.501 122.027 120.500 0.043 0.000 2.235 198 R HA 0.128 4.468 4.340 0.000 0.000 0.213 198 R C 1.291 177.612 176.300 0.036 0.000 1.059 198 R CA 0.795 56.991 56.100 0.160 0.000 0.997 198 R CB -0.371 30.055 30.300 0.211 0.000 0.884 198 R HN 0.411 nan 8.270 nan 0.000 0.462 199 N N 1.430 120.096 118.700 -0.057 0.000 2.289 199 N HA -0.172 4.568 4.740 0.000 0.000 0.184 199 N C 1.551 176.993 175.510 -0.114 0.000 1.016 199 N CA 1.109 54.120 53.050 -0.065 0.000 0.872 199 N CB -0.207 38.232 38.487 -0.081 0.000 0.973 199 N HN 0.427 nan 8.380 nan 0.000 0.433 200 R N -0.444 119.908 120.500 -0.246 0.000 2.316 200 R HA -0.016 4.324 4.340 0.000 0.000 0.202 200 R C 0.915 177.047 176.300 -0.279 0.000 1.029 200 R CA 0.710 56.641 56.100 -0.282 0.000 1.018 200 R CB -0.585 29.497 30.300 -0.362 0.000 0.888 200 R HN 0.330 nan 8.270 nan 0.000 0.471 201 Y N 1.385 121.674 120.300 -0.018 0.000 2.523 201 Y HA 0.197 4.747 4.550 0.000 0.000 0.279 201 Y C 0.798 176.689 175.900 -0.015 0.000 1.139 201 Y CA -0.496 57.595 58.100 -0.016 0.000 1.296 201 Y CB 0.325 38.776 38.460 -0.016 0.000 1.045 201 Y HN -0.092 nan 8.280 nan 0.000 0.538 202 L N 2.195 123.472 121.223 0.090 0.000 2.367 202 L HA 0.098 4.438 4.340 0.000 0.000 0.275 202 L C 0.072 176.958 176.870 0.026 0.000 1.129 202 L CA -0.696 54.174 54.840 0.050 0.000 0.839 202 L CB 0.194 42.265 42.059 0.021 0.000 1.133 202 L HN 0.216 nan 8.230 nan 0.000 0.453 203 D N 3.273 123.688 120.400 0.025 0.000 2.398 203 D HA 0.160 4.800 4.640 0.000 0.000 0.247 203 D C -1.992 174.311 176.300 0.004 0.000 1.227 203 D CA -1.882 52.127 54.000 0.014 0.000 0.980 203 D CB 0.198 41.007 40.800 0.014 0.000 1.106 203 D HN 0.138 nan 8.370 nan 0.000 0.493 204 P HA -0.159 nan 4.420 nan 0.000 0.216 204 P C 1.231 178.529 177.300 -0.004 0.000 1.153 204 P CA 2.680 65.777 63.100 -0.004 0.000 0.858 204 P CB -0.101 31.596 31.700 -0.004 0.000 0.789 205 A N -0.650 122.169 122.820 -0.002 0.000 1.930 205 A HA -0.251 4.069 4.320 0.000 0.000 0.217 205 A C 2.205 179.787 177.584 -0.003 0.000 1.175 205 A CA 1.613 53.648 52.037 -0.003 0.000 0.627 205 A CB -1.213 17.785 19.000 -0.002 0.000 0.815 205 A HN 0.215 nan 8.150 nan 0.000 0.443 206 Q N -1.330 118.470 119.800 -0.000 0.000 2.123 206 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 206 Q C 2.310 178.308 176.000 -0.003 0.000 0.966 206 Q CA 1.356 57.159 55.803 0.000 0.000 0.845 206 Q CB -0.128 28.614 28.738 0.008 0.000 0.907 206 Q HN 0.544 nan 8.270 nan 0.000 0.439 207 R N 1.165 121.662 120.500 -0.004 0.000 2.096 207 R HA -0.083 4.257 4.340 0.000 0.000 0.235 207 R C 1.887 178.179 176.300 -0.012 0.000 1.127 207 R CA 1.671 57.765 56.100 -0.010 0.000 0.968 207 R CB -0.654 29.638 30.300 -0.014 0.000 0.861 207 R HN 0.231 nan 8.270 nan 0.000 0.440 208 A N 0.164 122.978 122.820 -0.010 0.000 1.898 208 A HA 0.061 4.381 4.320 0.000 0.000 0.216 208 A C 2.357 179.934 177.584 -0.011 0.000 1.181 208 A CA 1.547 53.577 52.037 -0.011 0.000 0.620 208 A CB -1.006 17.989 19.000 -0.009 0.000 0.819 208 A HN 0.465 nan 8.150 nan 0.000 0.442 209 A N -0.139 122.675 122.820 -0.009 0.000 1.969 209 A HA 0.206 4.526 4.320 0.000 0.000 0.218 209 A C 2.408 179.985 177.584 -0.012 0.000 1.169 209 A CA 1.788 53.819 52.037 -0.010 0.000 0.635 209 A CB -0.864 18.131 19.000 -0.009 0.000 0.810 209 A HN 1.046 nan 8.150 nan 0.000 0.445 210 A N -0.569 122.243 122.820 -0.013 0.000 2.019 210 A HA -0.032 4.288 4.320 0.000 0.000 0.219 210 A C 2.202 179.777 177.584 -0.016 0.000 1.164 210 A CA 1.555 53.583 52.037 -0.015 0.000 0.644 210 A CB -0.988 18.004 19.000 -0.014 0.000 0.805 210 A HN 0.823 nan 8.150 nan 0.000 0.449 211 V N -0.125 119.780 119.914 -0.015 0.000 2.688 211 V HA -0.214 3.906 4.120 0.000 0.000 0.256 211 V C 2.627 178.714 176.094 -0.012 0.000 1.084 211 V CA 2.079 64.371 62.300 -0.014 0.000 1.103 211 V CB -0.787 31.028 31.823 -0.013 0.000 0.688 211 V HN 0.618 nan 8.190 nan 0.000 0.480 212 A N -0.409 122.403 122.820 -0.013 0.000 1.978 212 A HA -0.167 4.153 4.320 0.000 0.000 0.220 212 A C 2.033 179.609 177.584 -0.012 0.000 1.170 212 A CA 2.067 54.097 52.037 -0.012 0.000 0.636 212 A CB -0.525 18.467 19.000 -0.013 0.000 0.810 212 A HN 0.541 nan 8.150 nan 0.000 0.448 213 L N 0.524 121.737 121.223 -0.016 0.000 1.994 213 L HA -0.189 4.151 4.340 0.000 0.000 0.208 213 L C 3.072 179.936 176.870 -0.010 0.000 1.071 213 L CA 2.433 57.262 54.840 -0.018 0.000 0.745 213 L CB -0.706 41.338 42.059 -0.025 0.000 0.892 213 L HN 0.566 nan 8.230 nan 0.000 0.431 214 S N -0.917 114.779 115.700 -0.007 0.000 2.383 214 S HA -0.106 4.364 4.470 0.000 0.000 0.227 214 S C 2.136 176.739 174.600 0.005 0.000 1.026 214 S CA 0.701 58.901 58.200 -0.000 0.000 0.981 214 S CB -0.752 62.448 63.200 -0.001 0.000 0.818 214 S HN 0.316 nan 8.310 nan 0.000 0.472 215 A N 2.169 124.990 122.820 0.001 0.000 1.902 215 A HA 0.302 4.622 4.320 0.000 0.000 0.217 215 A C 2.525 180.114 177.584 0.009 0.000 1.181 215 A CA 1.719 53.758 52.037 0.003 0.000 0.623 215 A CB -1.431 17.566 19.000 -0.004 0.000 0.818 215 A HN 0.836 nan 8.150 nan 0.000 0.443 216 A N -0.303 122.520 122.820 0.005 0.000 1.898 216 A HA 0.023 4.343 4.320 0.000 0.000 0.216 216 A C 2.163 179.755 177.584 0.015 0.000 1.181 216 A CA 1.393 53.434 52.037 0.007 0.000 0.620 216 A CB -0.530 18.470 19.000 0.000 0.000 0.819 216 A HN 0.465 nan 8.150 nan 0.000 0.442 217 L N -0.129 121.101 121.223 0.012 0.000 2.056 217 L HA -0.145 4.196 4.340 0.000 0.000 0.207 217 L C 3.032 179.920 176.870 0.031 0.000 1.078 217 L CA 1.845 56.692 54.840 0.012 0.000 0.749 217 L CB -1.060 41.000 42.059 0.002 0.000 0.901 217 L HN 0.645 nan 8.230 nan 0.000 0.433 218 T N -2.450 112.135 114.554 0.050 0.000 2.867 218 T HA -0.082 4.268 4.350 0.000 0.000 0.268 218 T C 1.942 176.750 174.700 0.181 0.000 1.057 218 T CA 0.888 63.056 62.100 0.113 0.000 1.136 218 T CB -0.271 68.657 68.868 0.101 0.000 0.874 218 T HN 0.289 nan 8.240 nan 0.000 0.466 219 A N 1.969 124.846 122.820 0.095 0.000 1.902 219 A HA 0.337 4.657 4.320 0.000 0.000 0.217 219 A C 2.856 180.494 177.584 0.091 0.000 1.181 219 A CA 1.867 53.954 52.037 0.083 0.000 0.623 219 A CB -1.445 17.576 19.000 0.035 0.000 0.818 219 A HN 0.759 nan 8.150 nan 0.000 0.443 220 A N -0.095 122.758 122.820 0.055 0.000 1.902 220 A HA 0.144 4.464 4.320 0.000 0.000 0.217 220 A C 2.510 180.103 177.584 0.015 0.000 1.181 220 A CA 2.140 54.195 52.037 0.029 0.000 0.623 220 A CB -1.053 17.954 19.000 0.012 0.000 0.818 220 A HN 1.095 nan 8.150 nan 0.000 0.443 221 A N -0.811 122.011 122.820 0.004 0.000 1.940 221 A HA -0.185 4.135 4.320 0.000 0.000 0.219 221 A C 1.950 179.427 177.584 -0.179 0.000 1.176 221 A CA 2.043 54.021 52.037 -0.098 0.000 0.631 221 A CB -0.799 18.117 19.000 -0.141 0.000 0.814 221 A HN 0.696 nan 8.150 nan 0.000 0.446 222 H N -1.025 118.040 119.070 -0.008 0.000 2.448 222 H HA 0.320 4.876 4.556 0.000 0.000 0.292 222 H C 2.277 177.602 175.328 -0.005 0.000 1.035 222 H CA 0.915 56.959 56.048 -0.006 0.000 1.349 222 H CB -0.082 29.677 29.762 -0.005 0.000 1.425 222 H HN 0.496 nan 8.280 nan 0.000 0.539 223 A N 0.936 123.815 122.820 0.097 0.000 2.121 223 A HA 0.010 4.330 4.320 0.000 0.000 0.218 223 A C 2.358 179.954 177.584 0.021 0.000 1.154 223 A CA 1.040 53.107 52.037 0.051 0.000 0.679 223 A CB -0.784 18.239 19.000 0.038 0.000 0.795 223 A HN 0.450 nan 8.150 nan 0.000 0.458 224 A N 0.069 122.890 122.820 0.002 0.000 2.125 224 A HA -0.071 4.249 4.320 0.000 0.000 0.219 224 A C 2.277 179.853 177.584 -0.013 0.000 1.156 224 A CA 2.070 54.098 52.037 -0.015 0.000 0.671 224 A CB -1.240 17.738 19.000 -0.038 0.000 0.794 224 A HN 0.760 nan 8.150 nan 0.000 0.459 225 T N -2.765 111.785 114.554 -0.007 0.000 2.929 225 T HA 0.123 4.473 4.350 0.000 0.000 0.271 225 T C 1.515 176.216 174.700 0.001 0.000 1.085 225 T CA 1.271 63.369 62.100 -0.003 0.000 1.125 225 T CB -0.305 68.566 68.868 0.006 0.000 0.874 225 T HN 0.568 nan 8.240 nan 0.000 0.494 226 A N 0.782 123.605 122.820 0.005 0.000 2.307 226 A HA 0.666 4.987 4.320 0.000 0.000 0.218 226 A C 1.236 178.821 177.584 0.002 0.000 1.228 226 A CA 0.228 52.268 52.037 0.005 0.000 0.857 226 A CB -0.727 18.278 19.000 0.008 0.000 0.897 226 A HN 1.331 nan 8.150 nan 0.000 0.495 227 G N -2.829 105.970 108.800 -0.002 0.000 2.479 227 G HA2 0.341 4.301 3.960 0.000 0.000 0.686 227 G HA3 0.341 4.301 3.960 0.000 0.000 0.686 227 G C 0.677 175.574 174.900 -0.004 0.000 1.295 227 G CA -0.237 44.861 45.100 -0.003 0.000 0.922 227 G HN 1.137 nan 8.290 nan 0.000 0.582 228 A N -0.576 122.241 122.820 -0.005 0.000 1.877 228 A HA -0.006 4.315 4.320 0.000 0.000 0.216 228 A C 2.315 179.898 177.584 -0.001 0.000 1.186 228 A CA 2.782 54.816 52.037 -0.005 0.000 0.620 228 A CB -0.581 18.415 19.000 -0.005 0.000 0.822 228 A HN 1.322 nan 8.150 nan 0.000 0.443 229 Q N -0.220 119.581 119.800 0.001 0.000 2.084 229 Q HA -0.048 4.293 4.340 0.000 0.000 0.202 229 Q C 2.041 178.044 176.000 0.004 0.000 0.978 229 Q CA 2.159 57.964 55.803 0.003 0.000 0.844 229 Q CB -0.580 28.160 28.738 0.003 0.000 0.898 229 Q HN 0.571 nan 8.270 nan 0.000 0.426 230 A N 0.087 122.910 122.820 0.004 0.000 1.933 230 A HA -0.032 4.288 4.320 0.000 0.000 0.218 230 A C 2.267 179.856 177.584 0.008 0.000 1.175 230 A CA 1.748 53.789 52.037 0.007 0.000 0.628 230 A CB -1.114 17.891 19.000 0.007 0.000 0.814 230 A HN 0.507 nan 8.150 nan 0.000 0.444 231 A N -0.250 122.573 122.820 0.006 0.000 1.877 231 A HA -0.038 4.282 4.320 0.000 0.000 0.216 231 A C 2.179 179.767 177.584 0.008 0.000 1.186 231 A CA 1.506 53.547 52.037 0.006 0.000 0.620 231 A CB -0.597 18.401 19.000 -0.003 0.000 0.822 231 A HN 0.463 nan 8.150 nan 0.000 0.443 232 L N -0.540 120.687 121.223 0.007 0.000 2.056 232 L HA -0.174 4.166 4.340 0.000 0.000 0.207 232 L C 2.033 178.909 176.870 0.010 0.000 1.078 232 L CA 1.390 56.236 54.840 0.010 0.000 0.749 232 L CB -0.586 41.479 42.059 0.010 0.000 0.901 232 L HN 0.303 nan 8.230 nan 0.000 0.433 233 D N 0.118 120.523 120.400 0.009 0.000 2.144 233 D HA -0.133 4.507 4.640 0.000 0.000 0.200 233 D C 2.229 178.534 176.300 0.009 0.000 0.978 233 D CA 1.376 55.381 54.000 0.008 0.000 0.833 233 D CB -0.068 40.736 40.800 0.007 0.000 0.961 233 D HN 0.298 nan 8.370 nan 0.000 0.470 234 A N 1.110 123.936 122.820 0.011 0.000 1.902 234 A HA -0.054 4.266 4.320 0.000 0.000 0.217 234 A C 2.319 179.910 177.584 0.011 0.000 1.181 234 A CA 2.236 54.280 52.037 0.012 0.000 0.623 234 A CB -0.759 18.252 19.000 0.018 0.000 0.818 234 A HN 0.235 nan 8.150 nan 0.000 0.443 235 A N -0.211 122.616 122.820 0.012 0.000 1.877 235 A HA -0.156 4.164 4.320 0.000 0.000 0.216 235 A C 2.188 179.776 177.584 0.006 0.000 1.186 235 A CA 2.160 54.203 52.037 0.010 0.000 0.620 235 A CB -0.457 18.549 19.000 0.011 0.000 0.822 235 A HN 0.466 nan 8.150 nan 0.000 0.443 236 R N 0.228 120.732 120.500 0.007 0.000 2.096 236 R HA -0.025 4.316 4.340 0.000 0.000 0.235 236 R C 2.066 178.368 176.300 0.003 0.000 1.127 236 R CA 1.893 57.996 56.100 0.005 0.000 0.968 236 R CB -0.817 29.488 30.300 0.008 0.000 0.861 236 R HN 0.398 nan 8.270 nan 0.000 0.440 237 A N -0.370 122.453 122.820 0.004 0.000 1.898 237 A HA -0.060 4.260 4.320 0.000 0.000 0.216 237 A C 2.279 179.863 177.584 -0.000 0.000 1.181 237 A CA 1.617 53.655 52.037 0.002 0.000 0.620 237 A CB -0.578 18.423 19.000 0.003 0.000 0.819 237 A HN 0.182 nan 8.150 nan 0.000 0.442 238 V N 0.040 119.954 119.914 0.000 0.000 2.358 238 V HA -0.231 3.890 4.120 0.000 0.000 0.246 238 V C 2.511 178.602 176.094 -0.005 0.000 1.047 238 V CA 1.868 64.167 62.300 -0.002 0.000 1.035 238 V CB -0.744 31.079 31.823 -0.001 0.000 0.658 238 V HN 0.558 nan 8.190 nan 0.000 0.452 239 L N -0.334 120.885 121.223 -0.006 0.000 2.141 239 L HA -0.135 4.205 4.340 0.000 0.000 0.209 239 L C 2.131 178.996 176.870 -0.009 0.000 1.094 239 L CA 1.224 56.059 54.840 -0.010 0.000 0.763 239 L CB -0.589 41.463 42.059 -0.012 0.000 0.908 239 L HN 0.295 nan 8.230 nan 0.000 0.437 240 D N 0.129 120.526 120.400 -0.005 0.000 2.312 240 D HA -0.059 4.581 4.640 0.000 0.000 0.211 240 D C 1.900 178.197 176.300 -0.005 0.000 0.964 240 D CA 1.000 54.997 54.000 -0.004 0.000 0.877 240 D CB 0.214 41.013 40.800 -0.002 0.000 0.924 240 D HN 0.280 nan 8.370 nan 0.000 0.515 241 A N -0.246 122.571 122.820 -0.005 0.000 2.275 241 A HA 0.496 4.816 4.320 0.000 0.000 0.212 241 A C 0.940 178.520 177.584 -0.007 0.000 1.201 241 A CA 0.151 52.185 52.037 -0.005 0.000 0.843 241 A CB 0.138 19.135 19.000 -0.005 0.000 0.873 241 A HN 0.123 nan 8.150 nan 0.000 0.492 242 A N 1.436 124.251 122.820 -0.008 0.000 2.317 242 A HA 0.687 5.007 4.320 0.000 0.000 0.327 242 A C -2.577 175.002 177.584 -0.009 0.000 1.178 242 A CA -1.644 50.388 52.037 -0.009 0.000 0.817 242 A CB 0.690 19.683 19.000 -0.011 0.000 1.189 242 A HN 0.227 nan 8.150 nan 0.000 0.489 243 P HA 0.402 nan 4.420 nan 0.000 0.279 243 P C 0.659 177.954 177.300 -0.008 0.000 1.252 243 P CA 0.752 63.847 63.100 -0.007 0.000 0.811 243 P CB 1.174 32.870 31.700 -0.006 0.000 1.035 244 G N 0.489 109.284 108.800 -0.008 0.000 2.283 244 G HA2 -0.179 3.781 3.960 0.000 0.000 0.280 244 G HA3 -0.179 3.781 3.960 0.000 0.000 0.280 244 G C -0.153 174.740 174.900 -0.012 0.000 1.029 244 G CA 0.099 45.194 45.100 -0.009 0.000 0.840 244 G HN 0.510 nan 8.290 nan 0.000 0.505 245 V N 0.393 120.298 119.914 -0.015 0.000 2.304 245 V HA 0.692 4.812 4.120 0.000 0.000 0.278 245 V C 0.596 176.675 176.094 -0.024 0.000 1.018 245 V CA -0.358 61.929 62.300 -0.021 0.000 0.814 245 V CB 1.408 33.218 31.823 -0.022 0.000 1.021 245 V HN 0.979 nan 8.190 nan 0.000 0.440 246 A N 5.572 128.375 122.820 -0.028 0.000 2.506 246 A HA 0.593 4.913 4.320 0.000 0.000 0.320 246 A C -0.039 177.519 177.584 -0.043 0.000 1.424 246 A CA -0.312 51.708 52.037 -0.028 0.000 1.044 246 A CB 0.143 19.130 19.000 -0.023 0.000 1.140 246 A HN 0.631 nan 8.150 nan 0.000 0.538 247 V N 3.565 123.454 119.914 -0.042 0.000 2.479 247 V HA 0.022 4.142 4.120 0.000 0.000 0.281 247 V C 0.630 176.690 176.094 -0.056 0.000 1.031 247 V CA 0.270 62.532 62.300 -0.063 0.000 1.038 247 V CB 0.646 32.443 31.823 -0.043 0.000 0.981 247 V HN 0.880 nan 8.190 nan 0.000 0.478 248 D N 2.924 123.259 120.400 -0.109 0.000 2.240 248 D HA 0.102 4.742 4.640 0.000 0.000 0.206 248 D C -0.021 176.308 176.300 0.048 0.000 0.963 248 D CA 1.333 55.304 54.000 -0.047 0.000 0.863 248 D CB 0.338 41.098 40.800 -0.067 0.000 0.973 248 D HN 0.733 nan 8.370 nan 0.000 0.501 249 Y N -1.644 118.662 120.300 0.009 0.000 2.662 249 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 249 Y C -2.081 173.825 175.900 0.009 0.000 1.185 249 Y CA -1.736 56.370 58.100 0.011 0.000 1.074 249 Y CB 0.783 39.252 38.460 0.016 0.000 1.330 249 Y HN -0.236 nan 8.280 nan 0.000 0.458 250 L N 2.308 123.692 121.223 0.267 0.000 2.555 250 L HA 0.641 4.981 4.340 0.000 0.000 0.264 250 L C -1.730 175.236 176.870 0.161 0.000 0.972 250 L CA -0.250 54.693 54.840 0.173 0.000 0.876 250 L CB 1.795 43.896 42.059 0.070 0.000 1.216 250 L HN 0.838 nan 8.230 nan 0.000 0.415 251 E N 4.122 124.422 120.200 0.166 0.000 2.292 251 E HA 0.462 4.812 4.350 0.000 0.000 0.272 251 E C -1.705 174.918 176.600 0.038 0.000 0.881 251 E CA -1.012 55.432 56.400 0.072 0.000 0.754 251 E CB 2.989 32.700 29.700 0.017 0.000 1.201 251 E HN 0.457 nan 8.360 nan 0.000 0.425 252 L N 3.573 124.805 121.223 0.014 0.000 2.272 252 L HA 0.450 4.790 4.340 0.000 0.000 0.289 252 L C -0.775 176.088 176.870 -0.010 0.000 1.032 252 L CA -0.022 54.816 54.840 -0.004 0.000 0.810 252 L CB 0.371 42.427 42.059 -0.005 0.000 1.205 252 L HN 0.464 nan 8.230 nan 0.000 0.422 253 R N 2.011 122.501 120.500 -0.016 0.000 2.905 253 R HA 0.457 4.797 4.340 0.000 0.000 0.260 253 R C -1.047 175.249 176.300 -0.007 0.000 1.086 253 R CA -0.823 55.271 56.100 -0.011 0.000 0.978 253 R CB 1.033 31.330 30.300 -0.005 0.000 1.215 253 R HN 0.764 nan 8.270 nan 0.000 0.480 254 D N -0.498 119.902 120.400 0.001 0.000 2.414 254 D HA 0.051 4.691 4.640 0.000 0.000 0.251 254 D C 1.498 177.819 176.300 0.034 0.000 1.252 254 D CA -0.488 53.515 54.000 0.006 0.000 0.999 254 D CB 0.361 41.161 40.800 0.001 0.000 1.093 254 D HN 0.589 nan 8.370 nan 0.000 0.515 255 I N -3.769 116.830 120.570 0.048 0.000 2.756 255 I HA 0.129 4.299 4.170 0.000 0.000 0.262 255 I C 1.437 177.648 176.117 0.157 0.000 1.225 255 I CA 1.024 62.397 61.300 0.123 0.000 1.472 255 I CB -0.491 37.573 38.000 0.106 0.000 1.094 255 I HN 0.372 nan 8.210 nan 0.000 0.454 256 G N 0.944 109.780 108.800 0.059 0.000 3.189 256 G HA2 0.340 4.300 3.960 0.000 0.000 0.225 256 G HA3 0.340 4.300 3.960 0.000 0.000 0.225 256 G C 0.940 175.836 174.900 -0.007 0.000 1.159 256 G CA -0.246 44.854 45.100 0.001 0.000 0.763 256 G HN 0.473 nan 8.290 nan 0.000 0.549 257 L N -1.370 119.880 121.223 0.046 0.000 4.351 257 L HA -0.166 4.174 4.340 0.000 0.000 0.410 257 L C 1.500 178.361 176.870 -0.016 0.000 1.150 257 L CA -0.094 54.761 54.840 0.025 0.000 0.961 257 L CB -1.887 40.174 42.059 0.004 0.000 2.130 257 L HN 0.362 nan 8.230 nan 0.000 0.787 258 G N -0.226 108.565 108.800 -0.015 0.000 2.535 258 G HA2 0.492 4.452 3.960 0.000 0.000 0.282 258 G HA3 0.492 4.452 3.960 0.000 0.000 0.282 258 G C -2.366 172.523 174.900 -0.019 0.000 1.350 258 G CA -0.854 44.232 45.100 -0.024 0.000 1.039 258 G HN -0.001 nan 8.290 nan 0.000 0.509 259 P HA -0.038 nan 4.420 nan 0.000 0.264 259 P C 0.454 177.747 177.300 -0.013 0.000 1.179 259 P CA 0.283 63.373 63.100 -0.016 0.000 0.763 259 P CB 0.343 32.034 31.700 -0.015 0.000 0.806 260 M N 5.529 125.122 119.600 -0.012 0.000 2.248 260 M HA 0.085 4.565 4.480 0.000 0.000 0.343 260 M C -2.189 174.105 176.300 -0.010 0.000 1.243 260 M CA -0.749 54.545 55.300 -0.011 0.000 1.025 260 M CB 0.124 32.719 32.600 -0.009 0.000 1.759 260 M HN 0.160 nan 8.290 nan 0.000 0.452 261 P HA 0.271 nan 4.420 nan 0.000 0.292 261 P C -0.410 176.884 177.300 -0.009 0.000 1.283 261 P CA -0.415 62.679 63.100 -0.010 0.000 0.835 261 P CB 0.988 32.682 31.700 -0.011 0.000 1.017 262 L N 0.718 121.936 121.223 -0.008 0.000 2.567 262 L HA 0.248 4.588 4.340 0.000 0.000 0.225 262 L C 0.846 177.711 176.870 -0.008 0.000 1.119 262 L CA 0.508 55.344 54.840 -0.007 0.000 0.871 262 L CB -0.049 42.006 42.059 -0.006 0.000 1.036 262 L HN 0.525 nan 8.230 nan 0.000 0.459 263 N N -0.536 118.159 118.700 -0.009 0.000 2.636 263 N HA 0.388 5.128 4.740 0.000 0.000 0.261 263 N C -0.508 174.995 175.510 -0.011 0.000 1.195 263 N CA 0.682 53.727 53.050 -0.010 0.000 0.902 263 N CB 2.318 40.800 38.487 -0.008 0.000 1.627 263 N HN 0.097 nan 8.380 nan 0.000 0.491 264 G N 1.006 109.798 108.800 -0.012 0.000 2.582 264 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 264 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 264 G C -1.092 173.798 174.900 -0.016 0.000 1.311 264 G CA -0.316 44.777 45.100 -0.012 0.000 0.915 264 G HN 0.625 nan 8.290 nan 0.000 0.528 265 S N -0.112 115.579 115.700 -0.014 0.000 2.592 265 S HA 0.718 5.188 4.470 0.000 0.000 0.271 265 S C 0.810 175.399 174.600 -0.018 0.000 1.326 265 S CA 0.713 58.903 58.200 -0.017 0.000 1.024 265 S CB 1.214 64.408 63.200 -0.009 0.000 0.921 265 S HN 1.999 nan 8.310 nan 0.000 0.527 266 G N 0.652 109.434 108.800 -0.030 0.000 2.606 266 G HA2 0.645 4.605 3.960 0.000 0.000 0.300 266 G HA3 0.645 4.605 3.960 0.000 0.000 0.300 266 G C -1.800 173.055 174.900 -0.075 0.000 1.360 266 G CA -0.816 44.262 45.100 -0.036 0.000 0.783 266 G HN 0.540 nan 8.290 nan 0.000 0.484 267 R N -1.042 119.400 120.500 -0.097 0.000 2.621 267 R HA 0.689 5.029 4.340 0.000 0.000 0.284 267 R C -1.753 174.474 176.300 -0.122 0.000 0.998 267 R CA -0.676 55.308 56.100 -0.193 0.000 0.895 267 R CB 1.755 31.822 30.300 -0.387 0.000 1.195 267 R HN 0.604 nan 8.270 nan 0.000 0.450 268 L N 5.126 126.283 121.223 -0.110 0.000 2.305 268 L HA 0.621 4.961 4.340 0.000 0.000 0.284 268 L C -1.801 175.055 176.870 -0.024 0.000 1.013 268 L CA -0.384 54.430 54.840 -0.043 0.000 0.819 268 L CB 1.281 43.323 42.059 -0.029 0.000 1.227 268 L HN 0.601 nan 8.230 nan 0.000 0.417 269 L N 5.824 127.077 121.223 0.050 0.000 2.346 269 L HA 0.825 5.165 4.340 0.000 0.000 0.274 269 L C -0.522 176.479 176.870 0.218 0.000 1.007 269 L CA -0.661 54.263 54.840 0.139 0.000 0.818 269 L CB 1.948 44.138 42.059 0.218 0.000 1.284 269 L HN 0.430 nan 8.230 nan 0.000 0.424 270 V N 1.155 121.141 119.914 0.119 0.000 3.049 270 V HA 0.978 5.098 4.120 0.000 0.000 0.309 270 V C -1.415 174.491 176.094 -0.313 0.000 1.148 270 V CA -0.232 62.024 62.300 -0.073 0.000 0.990 270 V CB 2.123 33.914 31.823 -0.053 0.000 1.039 270 V HN 0.940 nan 8.190 nan 0.000 0.430 271 A N 4.163 126.597 122.820 -0.644 0.000 2.488 271 A HA 1.051 5.371 4.320 0.000 0.000 0.298 271 A C -0.687 176.679 177.584 -0.364 0.000 1.044 271 A CA 0.040 51.742 52.037 -0.559 0.000 0.693 271 A CB 1.814 20.277 19.000 -0.895 0.000 1.272 271 A HN 2.246 nan 8.150 nan 0.000 0.402 272 A N 1.724 124.423 122.820 -0.201 0.000 2.587 272 A HA 0.865 5.185 4.320 0.000 0.000 0.293 272 A C -0.837 176.697 177.584 -0.083 0.000 1.087 272 A CA -0.721 51.239 52.037 -0.129 0.000 0.692 272 A CB 1.330 20.273 19.000 -0.094 0.000 1.291 272 A HN 0.790 nan 8.150 nan 0.000 0.407 273 R N 0.220 120.684 120.500 -0.060 0.000 2.387 273 R HA 0.581 4.921 4.340 0.000 0.000 0.314 273 R C -1.711 174.572 176.300 -0.028 0.000 0.958 273 R CA -0.609 55.466 56.100 -0.041 0.000 0.846 273 R CB 1.404 31.682 30.300 -0.036 0.000 1.147 273 R HN 0.439 nan 8.270 nan 0.000 0.447 274 L N 3.196 124.407 121.223 -0.019 0.000 2.337 274 L HA 0.371 4.712 4.340 0.000 0.000 0.269 274 L C 0.986 177.852 176.870 -0.006 0.000 1.018 274 L CA 0.317 55.151 54.840 -0.011 0.000 0.876 274 L CB 1.300 43.356 42.059 -0.004 0.000 1.236 274 L HN 0.976 nan 8.230 nan 0.000 0.436 275 G N 2.486 111.281 108.800 -0.009 0.000 2.565 275 G HA2 -0.393 3.568 3.960 0.000 0.000 0.295 275 G HA3 -0.393 3.568 3.960 0.000 0.000 0.295 275 G C 0.763 175.653 174.900 -0.016 0.000 1.165 275 G CA 0.528 45.623 45.100 -0.009 0.000 0.977 275 G HN 0.652 nan 8.290 nan 0.000 0.546 276 T N -1.663 112.878 114.554 -0.021 0.000 3.086 276 T HA 0.467 4.817 4.350 0.000 0.000 0.250 276 T C 0.762 175.436 174.700 -0.044 0.000 1.074 276 T CA 1.352 63.429 62.100 -0.038 0.000 0.988 276 T CB 0.174 69.009 68.868 -0.055 0.000 0.988 276 T HN 0.773 nan 8.240 nan 0.000 0.530 277 T N 2.869 117.410 114.554 -0.020 0.000 2.749 277 T HA 0.411 4.761 4.350 0.000 0.000 0.287 277 T C -0.308 174.388 174.700 -0.007 0.000 0.970 277 T CA -0.713 61.386 62.100 -0.002 0.000 0.980 277 T CB 1.619 70.519 68.868 0.054 0.000 0.924 277 T HN 0.248 nan 8.240 nan 0.000 0.456 278 R N 4.029 124.521 120.500 -0.014 0.000 2.265 278 R HA 0.551 4.891 4.340 0.000 0.000 0.319 278 R C -1.036 175.254 176.300 -0.017 0.000 1.006 278 R CA -0.486 55.597 56.100 -0.029 0.000 0.880 278 R CB 0.367 30.642 30.300 -0.042 0.000 1.077 278 R HN 0.591 nan 8.270 nan 0.000 0.454 279 L N 5.642 126.845 121.223 -0.032 0.000 2.333 279 L HA 0.601 4.941 4.340 0.000 0.000 0.269 279 L C -0.645 176.198 176.870 -0.045 0.000 1.010 279 L CA -1.051 53.776 54.840 -0.022 0.000 0.818 279 L CB 1.967 44.015 42.059 -0.019 0.000 1.306 279 L HN 0.492 nan 8.230 nan 0.000 0.430 280 L N 1.042 122.256 121.223 -0.016 0.000 2.371 280 L HA 0.714 5.054 4.340 0.000 0.000 0.262 280 L C -1.332 175.546 176.870 0.014 0.000 1.006 280 L CA -0.624 54.210 54.840 -0.010 0.000 0.818 280 L CB 2.370 44.456 42.059 0.046 0.000 1.354 280 L HN 0.501 nan 8.230 nan 0.000 0.415 281 D N 0.487 120.898 120.400 0.019 0.000 2.622 281 D HA 0.481 5.121 4.640 0.000 0.000 0.255 281 D C -1.873 174.449 176.300 0.037 0.000 1.246 281 D CA -0.296 53.721 54.000 0.028 0.000 0.795 281 D CB 2.736 43.539 40.800 0.005 0.000 1.369 281 D HN 0.732 nan 8.370 nan 0.000 0.425 282 N N 0.169 118.881 118.700 0.018 0.000 2.961 282 N HA 0.665 5.405 4.740 0.000 0.000 0.245 282 N C -1.734 173.736 175.510 -0.066 0.000 1.404 282 N CA -0.777 52.257 53.050 -0.027 0.000 0.880 282 N CB 1.731 40.191 38.487 -0.046 0.000 1.461 282 N HN 0.422 nan 8.380 nan 0.000 0.510 283 I N -0.621 119.877 120.570 -0.119 0.000 2.908 283 I HA 0.713 4.883 4.170 0.000 0.000 0.300 283 I C -1.120 174.907 176.117 -0.151 0.000 1.385 283 I CA -1.034 60.203 61.300 -0.105 0.000 1.004 283 I CB 2.065 40.034 38.000 -0.053 0.000 1.309 283 I HN 0.970 nan 8.210 nan 0.000 0.449 284 A N 6.774 129.519 122.820 -0.125 0.000 2.425 284 A HA 0.623 4.943 4.320 0.000 0.000 0.249 284 A C -0.710 176.816 177.584 -0.095 0.000 1.084 284 A CA 0.016 51.982 52.037 -0.118 0.000 0.781 284 A CB 0.184 19.141 19.000 -0.071 0.000 1.019 284 A HN 0.485 nan 8.150 nan 0.000 0.490 285 I N 1.807 122.324 120.570 -0.087 0.000 2.582 285 I HA 0.325 4.495 4.170 0.000 0.000 0.292 285 I C -0.766 175.313 176.117 -0.062 0.000 1.066 285 I CA -0.477 60.778 61.300 -0.076 0.000 1.053 285 I CB 2.032 39.994 38.000 -0.063 0.000 1.241 285 I HN 0.610 nan 8.210 nan 0.000 0.421 286 E N 6.205 126.366 120.200 -0.065 0.000 2.114 286 E HA 0.413 4.763 4.350 0.000 0.000 0.266 286 E C -0.535 176.040 176.600 -0.042 0.000 0.896 286 E CA -0.728 55.643 56.400 -0.049 0.000 0.750 286 E CB 2.299 31.968 29.700 -0.052 0.000 1.121 286 E HN 0.279 nan 8.360 nan 0.000 0.413 287 I N 2.137 122.688 120.570 -0.031 0.000 2.325 287 I HA 0.533 4.703 4.170 0.000 0.000 0.291 287 I C 1.002 177.108 176.117 -0.018 0.000 1.019 287 I CA 0.348 61.634 61.300 -0.023 0.000 1.302 287 I CB 0.291 38.279 38.000 -0.019 0.000 1.401 287 I HN 0.633 nan 8.210 nan 0.000 0.485 288 G N 0.000 108.791 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 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