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 1qg6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 2 G C 0.000 174.843 174.900 -0.096 0.000 0.946 2 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 3 F N -0.857 119.096 119.950 0.006 0.000 2.802 3 F HA 0.430 4.975 4.527 0.031 0.000 0.300 3 F C 1.250 177.049 175.800 -0.002 0.000 1.168 3 F CA -0.054 57.952 58.000 0.010 0.000 1.433 3 F CB -0.086 38.935 39.000 0.036 0.000 1.115 3 F HN 0.163 nan 8.300 nan 0.000 0.582 4 L N -0.292 120.894 121.223 -0.062 0.000 2.808 4 L HA 0.256 4.615 4.340 0.032 0.000 0.246 4 L C 0.627 177.474 176.870 -0.038 0.000 1.153 4 L CA -0.254 54.576 54.840 -0.017 0.000 0.956 4 L CB -0.140 41.866 42.059 -0.088 0.000 1.270 4 L HN -0.034 nan 8.230 nan 0.000 0.528 5 S N 0.534 116.210 115.700 -0.041 0.000 2.546 5 S HA 0.251 4.740 4.470 0.032 0.000 0.290 5 S C 1.233 175.816 174.600 -0.029 0.000 1.290 5 S CA 0.919 59.096 58.200 -0.039 0.000 1.069 5 S CB 0.729 63.911 63.200 -0.029 0.000 0.846 5 S HN 0.652 nan 8.310 nan 0.000 0.495 6 G N 2.539 111.315 108.800 -0.040 0.000 2.176 6 G HA2 -0.196 3.783 3.960 0.032 0.000 0.253 6 G HA3 -0.196 3.783 3.960 0.032 0.000 0.253 6 G C -0.095 174.757 174.900 -0.080 0.000 0.979 6 G CA -0.160 44.909 45.100 -0.052 0.000 0.641 6 G HN 0.527 nan 8.290 nan 0.000 0.530 7 K N 0.298 120.652 120.400 -0.076 0.000 2.130 7 K HA 0.605 4.944 4.320 0.032 0.000 0.268 7 K C 0.232 176.735 176.600 -0.162 0.000 0.983 7 K CA -0.632 55.595 56.287 -0.099 0.000 0.893 7 K CB 1.408 33.879 32.500 -0.048 0.000 1.066 7 K HN 0.283 nan 8.250 nan 0.000 0.450 8 R N 2.352 122.690 120.500 -0.270 0.000 2.337 8 R HA 0.487 4.846 4.340 0.032 0.000 0.319 8 R C -0.384 175.798 176.300 -0.196 0.000 0.954 8 R CA -0.307 55.441 56.100 -0.587 0.000 0.840 8 R CB 0.802 30.304 30.300 -1.329 0.000 1.164 8 R HN 0.476 nan 8.270 nan 0.000 0.472 9 I N 3.725 124.343 120.570 0.082 0.000 2.465 9 I HA 0.280 4.469 4.170 0.032 0.000 0.291 9 I C -0.869 175.495 176.117 0.412 0.000 1.014 9 I CA -1.205 60.279 61.300 0.307 0.000 1.093 9 I CB 2.060 40.160 38.000 0.166 0.000 1.267 9 I HN 0.317 nan 8.210 nan 0.000 0.431 10 L N 7.924 129.426 121.223 0.465 0.000 2.276 10 L HA 0.532 4.891 4.340 0.032 0.000 0.286 10 L C -0.806 176.162 176.870 0.163 0.000 1.061 10 L CA -0.075 54.909 54.840 0.240 0.000 0.807 10 L CB 1.312 43.520 42.059 0.248 0.000 1.177 10 L HN 0.330 nan 8.230 nan 0.000 0.429 11 V N 4.508 124.381 119.914 -0.068 0.000 2.384 11 V HA 0.530 4.669 4.120 0.032 0.000 0.287 11 V C 0.371 176.502 176.094 0.062 0.000 1.020 11 V CA -0.234 62.057 62.300 -0.014 0.000 0.850 11 V CB 1.482 33.207 31.823 -0.164 0.000 0.987 11 V HN 0.950 nan 8.190 nan 0.000 0.436 12 T N 0.779 115.403 114.554 0.116 0.000 2.923 12 T HA 0.675 5.044 4.350 0.032 0.000 0.281 12 T C 1.058 175.816 174.700 0.097 0.000 0.995 12 T CA 0.184 62.335 62.100 0.085 0.000 0.985 12 T CB 1.598 70.491 68.868 0.041 0.000 1.114 12 T HN 1.771 nan 8.240 nan 0.000 0.548 13 G N -0.362 108.481 108.800 0.071 0.000 2.162 13 G HA2 -0.217 3.762 3.960 0.032 0.000 0.260 13 G HA3 -0.217 3.762 3.960 0.032 0.000 0.260 13 G C 0.084 175.053 174.900 0.116 0.000 0.976 13 G CA -0.000 45.139 45.100 0.065 0.000 0.655 13 G HN 1.087 nan 8.290 nan 0.000 0.533 14 V N 0.558 120.587 119.914 0.191 0.000 2.470 14 V HA 0.539 4.678 4.120 0.032 0.000 0.276 14 V C 1.232 177.435 176.094 0.182 0.000 1.040 14 V CA 1.108 63.540 62.300 0.220 0.000 1.008 14 V CB 1.163 33.185 31.823 0.332 0.000 0.990 14 V HN 0.917 nan 8.190 nan 0.000 0.477 15 A N 4.116 127.018 122.820 0.136 0.000 2.141 15 A HA 0.566 4.905 4.320 0.032 0.000 0.201 15 A C 0.776 178.434 177.584 0.124 0.000 1.344 15 A CA 0.688 52.788 52.037 0.105 0.000 0.971 15 A CB 0.464 19.496 19.000 0.053 0.000 1.035 15 A HN 0.990 nan 8.150 nan 0.000 0.480 16 S N -1.814 113.943 115.700 0.096 0.000 0.000 16 S HA 0.417 4.906 4.470 0.032 0.000 0.000 16 S C -0.026 174.391 174.600 -0.304 0.000 0.000 16 S CA -0.064 58.167 58.200 0.052 0.000 0.000 16 S CB 0.797 63.996 63.200 -0.001 0.000 0.000 16 S HN 0.020 nan 8.310 nan 0.000 0.000 17 K N -0.048 120.054 120.400 -0.497 0.000 2.442 17 K HA 0.300 4.639 4.320 0.032 0.000 0.198 17 K C 1.322 177.652 176.600 -0.451 0.000 1.042 17 K CA 0.842 56.520 56.287 -1.014 0.000 0.958 17 K CB -0.529 31.542 32.500 -0.714 0.000 0.766 17 K HN 0.534 nan 8.250 nan 0.000 0.474 18 L N 0.040 121.138 121.223 -0.207 0.000 2.446 18 L HA 0.055 4.414 4.340 0.032 0.000 0.219 18 L C 0.487 177.344 176.870 -0.021 0.000 1.116 18 L CA -0.133 54.662 54.840 -0.076 0.000 0.844 18 L CB 0.071 42.096 42.059 -0.056 0.000 0.970 18 L HN -0.066 nan 8.230 nan 0.000 0.457 19 S N 0.448 116.136 115.700 -0.020 0.000 2.552 19 S HA 0.020 4.509 4.470 0.032 0.000 0.289 19 S C 1.542 176.194 174.600 0.087 0.000 1.304 19 S CA -0.204 58.019 58.200 0.038 0.000 1.063 19 S CB 0.878 64.117 63.200 0.066 0.000 0.848 19 S HN 0.146 nan 8.310 nan 0.000 0.499 20 I N 2.531 123.138 120.570 0.061 0.000 2.264 20 I HA -0.262 3.927 4.170 0.032 0.000 0.248 20 I C 2.478 178.648 176.117 0.088 0.000 1.111 20 I CA 1.421 62.762 61.300 0.068 0.000 1.382 20 I CB -0.451 37.578 38.000 0.048 0.000 1.060 20 I HN 0.803 nan 8.210 nan 0.000 0.418 21 A N -0.169 122.711 122.820 0.100 0.000 2.024 21 A HA -0.288 4.051 4.320 0.032 0.000 0.220 21 A C 2.244 179.919 177.584 0.151 0.000 1.164 21 A CA 1.495 53.606 52.037 0.124 0.000 0.643 21 A CB -0.962 18.123 19.000 0.142 0.000 0.806 21 A HN 0.571 nan 8.150 nan 0.000 0.451 22 Y N 0.368 120.679 120.300 0.017 0.000 2.200 22 Y HA -0.010 4.558 4.550 0.031 0.000 0.290 22 Y C 2.457 178.346 175.900 -0.018 0.000 1.137 22 Y CA 1.443 59.516 58.100 -0.045 0.000 1.163 22 Y CB -0.509 37.835 38.460 -0.193 0.000 0.988 22 Y HN 0.268 nan 8.280 nan 0.000 0.518 23 G N 0.376 109.187 108.800 0.018 0.000 2.422 23 G HA2 -0.236 3.743 3.960 0.032 0.000 0.218 23 G HA3 -0.236 3.743 3.960 0.032 0.000 0.218 23 G C 1.645 176.521 174.900 -0.041 0.000 1.146 23 G CA 1.231 46.311 45.100 -0.034 0.000 0.769 23 G HN 0.490 nan 8.290 nan 0.000 0.547 24 I N 1.254 121.829 120.570 0.009 0.000 2.202 24 I HA -0.158 4.031 4.170 0.032 0.000 0.242 24 I C 3.304 179.431 176.117 0.016 0.000 1.091 24 I CA 0.943 62.263 61.300 0.032 0.000 1.368 24 I CB -0.234 37.804 38.000 0.064 0.000 1.058 24 I HN 0.244 nan 8.210 nan 0.000 0.410 25 A N 0.097 122.923 122.820 0.009 0.000 1.883 25 A HA -0.279 4.060 4.320 0.032 0.000 0.217 25 A C 2.269 179.850 177.584 -0.005 0.000 1.186 25 A CA 1.674 53.738 52.037 0.044 0.000 0.624 25 A CB -0.698 18.425 19.000 0.205 0.000 0.822 25 A HN 0.455 nan 8.150 nan 0.000 0.444 26 Q N -0.896 118.809 119.800 -0.160 0.000 2.061 26 Q HA -0.185 4.174 4.340 0.032 0.000 0.204 26 Q C 2.478 178.470 176.000 -0.015 0.000 0.984 26 Q CA 1.627 57.349 55.803 -0.135 0.000 0.846 26 Q CB -0.377 28.205 28.738 -0.260 0.000 0.902 26 Q HN 0.697 nan 8.270 nan 0.000 0.421 27 A N 0.520 123.326 122.820 -0.023 0.000 1.902 27 A HA -0.184 4.155 4.320 0.032 0.000 0.217 27 A C 2.026 179.592 177.584 -0.031 0.000 1.181 27 A CA 1.423 53.454 52.037 -0.011 0.000 0.623 27 A CB -0.479 18.534 19.000 0.023 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 M N -1.811 117.791 119.600 0.003 0.000 2.175 28 M HA -0.131 4.368 4.480 0.032 0.000 0.264 28 M C 2.212 178.506 176.300 -0.010 0.000 1.063 28 M CA 1.904 57.197 55.300 -0.011 0.000 1.119 28 M CB -0.525 32.095 32.600 0.034 0.000 1.377 28 M HN 0.733 nan 8.290 nan 0.000 0.415 29 H N 0.535 119.583 119.070 -0.035 0.000 2.357 29 H HA -0.088 4.487 4.556 0.032 0.000 0.301 29 H C 2.118 177.416 175.328 -0.049 0.000 1.082 29 H CA 1.870 57.909 56.048 -0.015 0.000 1.342 29 H CB -0.077 29.695 29.762 0.016 0.000 1.389 29 H HN 0.176 nan 8.280 nan 0.000 0.511 30 R N 0.296 120.711 120.500 -0.141 0.000 2.105 30 R HA -0.111 4.248 4.340 0.032 0.000 0.239 30 R C 0.992 177.137 176.300 -0.257 0.000 1.135 30 R CA 1.648 57.630 56.100 -0.196 0.000 0.967 30 R CB 0.076 30.321 30.300 -0.092 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.442 31 E N -0.883 119.139 120.200 -0.297 0.000 2.476 31 E HA 0.062 4.431 4.350 0.032 0.000 0.191 31 E C 0.790 177.203 176.600 -0.312 0.000 1.064 31 E CA 0.704 56.845 56.400 -0.431 0.000 0.866 31 E CB 0.813 30.022 29.700 -0.818 0.000 0.952 31 E HN 0.639 nan 8.360 nan 0.000 0.492 32 G N 0.809 109.461 108.800 -0.245 0.000 2.176 32 G HA2 -0.263 3.716 3.960 0.032 0.000 0.232 32 G HA3 -0.263 3.716 3.960 0.032 0.000 0.232 32 G C 0.520 175.364 174.900 -0.094 0.000 0.986 32 G CA 0.072 45.070 45.100 -0.169 0.000 0.643 32 G HN 0.497 nan 8.290 nan 0.000 0.522 33 A N -0.047 122.732 122.820 -0.068 0.000 2.351 33 A HA 0.651 4.990 4.320 0.032 0.000 0.257 33 A C 0.353 177.980 177.584 0.071 0.000 1.087 33 A CA 0.119 52.152 52.037 -0.006 0.000 0.798 33 A CB 0.407 19.413 19.000 0.011 0.000 1.033 33 A HN 0.438 nan 8.150 nan 0.000 0.488 34 E N 0.581 120.826 120.200 0.076 0.000 2.227 34 E HA 0.505 4.874 4.350 0.032 0.000 0.282 34 E C -0.929 175.854 176.600 0.305 0.000 1.015 34 E CA -0.099 56.418 56.400 0.194 0.000 0.823 34 E CB 1.020 30.816 29.700 0.160 0.000 1.081 34 E HN 0.548 nan 8.360 nan 0.000 0.396 35 L N 1.481 122.912 121.223 0.347 0.000 2.303 35 L HA 0.845 5.204 4.340 0.032 0.000 0.266 35 L C -0.389 176.547 176.870 0.110 0.000 1.011 35 L CA -1.014 53.957 54.840 0.218 0.000 0.818 35 L CB 1.799 43.812 42.059 -0.075 0.000 1.326 35 L HN 0.515 nan 8.230 nan 0.000 0.435 36 A N 1.026 123.707 122.820 -0.231 0.000 2.515 36 A HA 0.878 5.218 4.320 0.032 0.000 0.298 36 A C -1.541 175.758 177.584 -0.475 0.000 1.059 36 A CA -0.351 51.463 52.037 -0.372 0.000 0.698 36 A CB 1.263 19.795 19.000 -0.780 0.000 1.289 36 A HN 0.485 nan 8.150 nan 0.000 0.404 37 F N 0.311 120.220 119.950 -0.068 0.000 2.577 37 F HA 0.711 5.256 4.527 0.031 0.000 0.318 37 F C 0.845 176.621 175.800 -0.039 0.000 1.065 37 F CA -0.315 57.683 58.000 -0.002 0.000 0.929 37 F CB 2.855 41.894 39.000 0.066 0.000 1.237 37 F HN 0.668 nan 8.300 nan 0.000 0.468 38 T N -1.142 113.503 114.554 0.151 0.000 2.942 38 T HA 0.764 5.133 4.350 0.032 0.000 0.289 38 T C -1.323 173.434 174.700 0.095 0.000 1.044 38 T CA -0.749 61.338 62.100 -0.021 0.000 1.023 38 T CB 1.866 70.635 68.868 -0.165 0.000 1.123 38 T HN 0.590 nan 8.240 nan 0.000 0.512 39 Y N -1.361 118.929 120.300 -0.016 0.000 2.524 39 Y HA 0.555 5.124 4.550 0.031 0.000 0.347 39 Y C 1.154 177.028 175.900 -0.044 0.000 1.005 39 Y CA -1.313 56.778 58.100 -0.016 0.000 1.025 39 Y CB 1.691 40.135 38.460 -0.026 0.000 1.275 39 Y HN 0.718 nan 8.280 nan 0.000 0.460 40 Q N 1.908 121.754 119.800 0.075 0.000 2.046 40 Q HA -0.084 4.275 4.340 0.032 0.000 0.200 40 Q C -0.615 175.392 176.000 0.012 0.000 0.975 40 Q CA 2.054 57.847 55.803 -0.017 0.000 0.836 40 Q CB 0.167 28.893 28.738 -0.019 0.000 0.896 40 Q HN 0.969 nan 8.270 nan 0.000 0.428 41 N N -2.180 116.614 118.700 0.157 0.000 3.106 41 N HA 0.086 4.845 4.740 0.032 0.000 0.253 41 N C -0.768 174.859 175.510 0.196 0.000 1.506 41 N CA -0.323 52.818 53.050 0.150 0.000 0.876 41 N CB 0.040 38.547 38.487 0.034 0.000 1.452 41 N HN -0.265 nan 8.380 nan 0.000 0.542 42 D N -0.245 120.213 120.400 0.097 0.000 2.218 42 D HA -0.104 4.555 4.640 0.032 0.000 0.204 42 D C 1.006 177.268 176.300 -0.063 0.000 0.976 42 D CA 0.966 54.961 54.000 -0.009 0.000 0.853 42 D CB 0.048 40.839 40.800 -0.015 0.000 0.939 42 D HN 0.439 nan 8.370 nan 0.000 0.481 43 K N 0.055 120.435 120.400 -0.032 0.000 2.281 43 K HA -0.062 4.277 4.320 0.032 0.000 0.203 43 K C 1.603 178.161 176.600 -0.070 0.000 1.046 43 K CA 0.591 56.849 56.287 -0.049 0.000 0.938 43 K CB 0.118 32.599 32.500 -0.032 0.000 0.737 43 K HN 0.277 nan 8.250 nan 0.000 0.458 44 L N -0.749 120.434 121.223 -0.067 0.000 2.817 44 L HA 0.095 4.454 4.340 0.032 0.000 0.248 44 L C 2.037 178.769 176.870 -0.229 0.000 1.133 44 L CA -0.105 54.681 54.840 -0.090 0.000 0.935 44 L CB 0.011 42.075 42.059 0.008 0.000 1.266 44 L HN -0.039 nan 8.230 nan 0.000 0.535 45 K N 1.410 121.563 120.400 -0.411 0.000 2.089 45 K HA -0.192 4.147 4.320 0.032 0.000 0.210 45 K C 1.975 178.267 176.600 -0.514 0.000 1.048 45 K CA 1.871 57.672 56.287 -0.809 0.000 0.926 45 K CB -0.241 31.742 32.500 -0.863 0.000 0.714 45 K HN 0.337 nan 8.250 nan 0.000 0.448 46 G N 0.729 109.313 108.800 -0.359 0.000 2.459 46 G HA2 -0.269 3.710 3.960 0.032 0.000 0.217 46 G HA3 -0.269 3.710 3.960 0.032 0.000 0.217 46 G C 1.556 176.227 174.900 -0.382 0.000 1.183 46 G CA 0.818 45.730 45.100 -0.314 0.000 0.776 46 G HN 0.299 nan 8.290 nan 0.000 0.552 47 R N -0.488 119.765 120.500 -0.411 0.000 2.081 47 R HA -0.041 4.318 4.340 0.032 0.000 0.235 47 R C 2.764 178.570 176.300 -0.823 0.000 1.131 47 R CA 1.293 56.989 56.100 -0.673 0.000 0.960 47 R CB -0.408 29.607 30.300 -0.474 0.000 0.856 47 R HN 0.309 nan 8.270 nan 0.000 0.436 48 V N 0.503 120.176 119.914 -0.401 0.000 2.358 48 V HA -0.222 3.917 4.120 0.032 0.000 0.246 48 V C 2.012 177.925 176.094 -0.302 0.000 1.047 48 V CA 1.833 64.001 62.300 -0.221 0.000 1.035 48 V CB -0.406 31.387 31.823 -0.050 0.000 0.658 48 V HN 0.349 nan 8.190 nan 0.000 0.452 49 E N -0.091 119.917 120.200 -0.319 0.000 2.077 49 E HA -0.256 4.113 4.350 0.032 0.000 0.193 49 E C 2.355 178.801 176.600 -0.257 0.000 0.989 49 E CA 1.523 57.770 56.400 -0.255 0.000 0.800 49 E CB -0.120 29.436 29.700 -0.241 0.000 0.746 49 E HN 0.653 nan 8.360 nan 0.000 0.452 50 E N -0.244 119.750 120.200 -0.343 0.000 2.051 50 E HA -0.196 4.173 4.350 0.032 0.000 0.192 50 E C 1.887 178.380 176.600 -0.179 0.000 0.991 50 E CA 1.122 57.342 56.400 -0.301 0.000 0.799 50 E CB -0.194 29.254 29.700 -0.421 0.000 0.748 50 E HN 0.341 nan 8.360 nan 0.000 0.449 51 F N 0.788 120.635 119.950 -0.172 0.000 2.102 51 F HA -0.185 4.361 4.527 0.031 0.000 0.298 51 F C 2.674 178.292 175.800 -0.303 0.000 1.105 51 F CA 0.447 58.353 58.000 -0.155 0.000 1.239 51 F CB -0.289 38.647 39.000 -0.107 0.000 0.991 51 F HN 0.145 nan 8.300 nan 0.000 0.474 52 A N 0.393 123.016 122.820 -0.329 0.000 1.940 52 A HA -0.179 4.160 4.320 0.032 0.000 0.219 52 A C 2.348 179.857 177.584 -0.125 0.000 1.176 52 A CA 1.806 53.570 52.037 -0.455 0.000 0.631 52 A CB -1.163 17.581 19.000 -0.427 0.000 0.814 52 A HN 0.358 nan 8.150 nan 0.000 0.446 53 A N -0.681 122.081 122.820 -0.096 0.000 1.858 53 A HA -0.229 4.110 4.320 0.032 0.000 0.216 53 A C 2.087 179.651 177.584 -0.033 0.000 1.190 53 A CA 1.680 53.688 52.037 -0.047 0.000 0.617 53 A CB -0.684 18.283 19.000 -0.055 0.000 0.827 53 A HN 0.632 nan 8.150 nan 0.000 0.443 54 Q N -0.670 119.118 119.800 -0.020 0.000 2.234 54 Q HA -0.053 4.306 4.340 0.032 0.000 0.206 54 Q C 1.085 177.025 176.000 -0.101 0.000 0.980 54 Q CA 1.044 56.840 55.803 -0.012 0.000 0.869 54 Q CB -0.259 28.515 28.738 0.060 0.000 0.912 54 Q HN 0.641 nan 8.270 nan 0.000 0.436 55 L N -0.553 120.579 121.223 -0.151 0.000 2.728 55 L HA 0.249 4.608 4.340 0.032 0.000 0.235 55 L C 0.750 177.474 176.870 -0.243 0.000 1.197 55 L CA -0.025 54.579 54.840 -0.393 0.000 0.992 55 L CB 0.044 41.984 42.059 -0.197 0.000 1.263 55 L HN 0.309 nan 8.230 nan 0.000 0.484 56 G N 0.490 109.250 108.800 -0.067 0.000 2.198 56 G HA2 -0.299 3.680 3.960 0.032 0.000 0.260 56 G HA3 -0.299 3.680 3.960 0.032 0.000 0.260 56 G C 0.181 175.148 174.900 0.112 0.000 1.025 56 G CA 0.670 45.803 45.100 0.054 0.000 0.769 56 G HN 0.423 nan 8.290 nan 0.000 0.507 57 S N -0.457 115.315 115.700 0.120 0.000 2.513 57 S HA 0.607 5.096 4.470 0.032 0.000 0.299 57 S C 0.338 174.995 174.600 0.094 0.000 1.087 57 S CA 0.249 58.550 58.200 0.168 0.000 1.012 57 S CB 1.558 64.972 63.200 0.358 0.000 1.044 57 S HN 0.490 nan 8.310 nan 0.000 0.485 58 D N 2.844 123.282 120.400 0.063 0.000 2.535 58 D HA 0.209 4.868 4.640 0.032 0.000 0.229 58 D C -0.134 176.161 176.300 -0.009 0.000 1.238 58 D CA -0.113 53.898 54.000 0.018 0.000 0.824 58 D CB -0.335 40.470 40.800 0.007 0.000 1.045 58 D HN 0.473 nan 8.370 nan 0.000 0.500 59 I N 1.120 121.680 120.570 -0.016 0.000 2.307 59 I HA 0.310 4.499 4.170 0.032 0.000 0.287 59 I C -0.756 175.363 176.117 0.004 0.000 1.054 59 I CA -0.855 60.379 61.300 -0.110 0.000 1.218 59 I CB 1.512 39.295 38.000 -0.361 0.000 1.398 59 I HN -0.233 nan 8.210 nan 0.000 0.475 60 V N 7.829 127.760 119.914 0.028 0.000 2.447 60 V HA 0.471 4.610 4.120 0.032 0.000 0.292 60 V C -0.172 176.001 176.094 0.132 0.000 1.021 60 V CA -0.389 61.991 62.300 0.133 0.000 0.850 60 V CB 1.815 33.708 31.823 0.116 0.000 1.005 60 V HN 0.493 nan 8.190 nan 0.000 0.426 61 L N 3.862 125.094 121.223 0.014 0.000 2.354 61 L HA 0.659 5.018 4.340 0.032 0.000 0.269 61 L C -0.124 176.385 176.870 -0.602 0.000 1.005 61 L CA -0.837 53.893 54.840 -0.183 0.000 0.819 61 L CB 2.153 44.071 42.059 -0.236 0.000 1.311 61 L HN 0.713 nan 8.230 nan 0.000 0.423 62 Q N 1.568 120.878 119.800 -0.815 0.000 2.327 62 Q HA 0.472 4.831 4.340 0.032 0.000 0.254 62 Q C -0.984 174.673 176.000 -0.572 0.000 0.952 62 Q CA -0.208 54.912 55.803 -1.138 0.000 0.884 62 Q CB 1.705 30.007 28.738 -0.727 0.000 1.224 62 Q HN 0.646 nan 8.270 nan 0.000 0.422 63 C N 4.225 123.240 119.300 -0.474 0.000 2.924 63 C HA 0.374 4.853 4.460 0.032 0.000 0.400 63 C C -2.012 172.853 174.990 -0.208 0.000 1.032 63 C CA -0.690 58.146 59.018 -0.304 0.000 1.236 63 C CB 1.164 28.709 27.740 -0.324 0.000 1.660 63 C HN 1.008 nan 8.230 nan 0.000 0.510 64 D N 3.559 123.869 120.400 -0.150 0.000 2.414 64 D HA 0.279 4.938 4.640 0.032 0.000 0.232 64 D C 1.097 177.361 176.300 -0.061 0.000 1.070 64 D CA -0.205 53.735 54.000 -0.099 0.000 0.839 64 D CB 1.983 42.731 40.800 -0.086 0.000 1.079 64 D HN 0.683 nan 8.370 nan 0.000 0.521 65 V N 2.386 122.281 119.914 -0.032 0.000 3.444 65 V HA 0.095 4.234 4.120 0.032 0.000 0.271 65 V C 1.739 177.874 176.094 0.069 0.000 1.188 65 V CA 1.233 63.547 62.300 0.024 0.000 1.168 65 V CB -0.707 31.156 31.823 0.067 0.000 0.810 65 V HN 0.488 nan 8.190 nan 0.000 0.500 66 A N -0.212 122.632 122.820 0.039 0.000 2.119 66 A HA 0.093 4.432 4.320 0.032 0.000 0.217 66 A C 1.083 178.702 177.584 0.059 0.000 1.153 66 A CA 0.693 52.765 52.037 0.059 0.000 0.692 66 A CB -0.179 18.833 19.000 0.020 0.000 0.799 66 A HN 0.605 nan 8.150 nan 0.000 0.458 67 E N 0.276 120.499 120.200 0.038 0.000 2.165 67 E HA 0.211 4.580 4.350 0.032 0.000 0.266 67 E C -0.649 175.978 176.600 0.045 0.000 0.889 67 E CA -0.521 55.900 56.400 0.033 0.000 0.756 67 E CB 1.347 31.049 29.700 0.004 0.000 1.131 67 E HN 0.145 nan 8.360 nan 0.000 0.411 68 D N 2.395 122.836 120.400 0.068 0.000 2.149 68 D HA -0.165 4.494 4.640 0.032 0.000 0.198 68 D C 1.632 177.961 176.300 0.048 0.000 0.990 68 D CA 1.585 55.633 54.000 0.080 0.000 0.839 68 D CB 0.147 40.999 40.800 0.088 0.000 0.948 68 D HN 0.554 nan 8.370 nan 0.000 0.460 69 A N 0.276 123.113 122.820 0.029 0.000 1.902 69 A HA -0.181 4.158 4.320 0.032 0.000 0.217 69 A C 2.327 179.907 177.584 -0.008 0.000 1.181 69 A CA 2.090 54.135 52.037 0.013 0.000 0.623 69 A CB -0.744 18.259 19.000 0.005 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 S N -0.556 115.129 115.700 -0.025 0.000 2.382 70 S HA -0.104 4.385 4.470 0.032 0.000 0.228 70 S C 1.886 176.430 174.600 -0.095 0.000 1.027 70 S CA 1.384 59.544 58.200 -0.067 0.000 0.991 70 S CB -0.510 62.643 63.200 -0.078 0.000 0.823 70 S HN 0.488 nan 8.310 nan 0.000 0.469 71 I N 1.346 121.881 120.570 -0.058 0.000 2.202 71 I HA -0.139 4.050 4.170 0.032 0.000 0.242 71 I C 2.170 178.290 176.117 0.005 0.000 1.091 71 I CA 1.314 62.571 61.300 -0.072 0.000 1.368 71 I CB -0.403 37.612 38.000 0.025 0.000 1.058 71 I HN 0.234 nan 8.210 nan 0.000 0.410 72 D N 0.441 120.879 120.400 0.064 0.000 2.117 72 D HA -0.149 4.510 4.640 0.032 0.000 0.197 72 D C 2.227 178.565 176.300 0.064 0.000 0.987 72 D CA 1.582 55.645 54.000 0.106 0.000 0.829 72 D CB -0.323 40.522 40.800 0.074 0.000 0.961 72 D HN 0.260 nan 8.370 nan 0.000 0.460 73 T N 1.139 115.691 114.554 -0.003 0.000 2.777 73 T HA -0.130 4.239 4.350 0.032 0.000 0.266 73 T C 1.833 176.489 174.700 -0.073 0.000 1.040 73 T CA 0.769 62.852 62.100 -0.030 0.000 1.141 73 T CB -0.127 68.711 68.868 -0.049 0.000 0.868 73 T HN 0.103 nan 8.240 nan 0.000 0.444 74 M N 0.427 119.930 119.600 -0.162 0.000 2.080 74 M HA -0.086 4.413 4.480 0.032 0.000 0.260 74 M C 1.703 177.848 176.300 -0.257 0.000 1.068 74 M CA 1.837 56.968 55.300 -0.281 0.000 1.109 74 M CB -0.763 31.566 32.600 -0.452 0.000 1.342 74 M HN 0.221 nan 8.290 nan 0.000 0.405 75 F N 0.543 120.443 119.950 -0.084 0.000 2.234 75 F HA -0.016 4.529 4.527 0.031 0.000 0.299 75 F C 2.674 178.453 175.800 -0.035 0.000 1.087 75 F CA 1.256 59.220 58.000 -0.060 0.000 1.340 75 F CB -1.303 37.692 39.000 -0.009 0.000 1.031 75 F HN 0.260 nan 8.300 nan 0.000 0.500 76 A N -0.287 122.617 122.820 0.141 0.000 1.933 76 A HA -0.148 4.191 4.320 0.032 0.000 0.218 76 A C 2.235 179.841 177.584 0.038 0.000 1.175 76 A CA 1.560 53.647 52.037 0.083 0.000 0.628 76 A CB -0.456 18.575 19.000 0.052 0.000 0.814 76 A HN 0.221 nan 8.150 nan 0.000 0.444 77 E N -0.477 119.717 120.200 -0.010 0.000 2.072 77 E HA -0.144 4.226 4.350 0.032 0.000 0.191 77 E C 1.989 178.550 176.600 -0.066 0.000 0.985 77 E CA 1.062 57.434 56.400 -0.047 0.000 0.801 77 E CB -0.591 29.056 29.700 -0.087 0.000 0.750 77 E HN 0.511 nan 8.360 nan 0.000 0.452 78 L N 0.865 122.036 121.223 -0.087 0.000 2.083 78 L HA -0.045 4.314 4.340 0.032 0.000 0.209 78 L C 2.122 178.979 176.870 -0.021 0.000 1.083 78 L CA 2.126 56.881 54.840 -0.140 0.000 0.752 78 L CB -0.849 41.109 42.059 -0.168 0.000 0.899 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 G N -0.996 107.847 108.800 0.072 0.000 2.470 79 G HA2 -0.253 3.726 3.960 0.032 0.000 0.220 79 G HA3 -0.253 3.726 3.960 0.032 0.000 0.220 79 G C 1.619 176.576 174.900 0.094 0.000 1.121 79 G CA 0.712 45.886 45.100 0.123 0.000 0.766 79 G HN 0.441 nan 8.290 nan 0.000 0.553 80 K N -0.488 119.939 120.400 0.045 0.000 2.288 80 K HA 0.108 4.447 4.320 0.032 0.000 0.201 80 K C 2.156 178.786 176.600 0.049 0.000 1.048 80 K CA 0.863 57.172 56.287 0.037 0.000 0.956 80 K CB 0.141 32.645 32.500 0.008 0.000 0.746 80 K HN 0.278 nan 8.250 nan 0.000 0.461 81 V N -1.040 118.897 119.914 0.038 0.000 3.307 81 V HA 0.106 4.245 4.120 0.032 0.000 0.244 81 V C -0.841 175.434 176.094 0.302 0.000 1.196 81 V CA 0.017 62.361 62.300 0.074 0.000 1.132 81 V CB 0.426 32.197 31.823 -0.087 0.000 0.875 81 V HN 0.246 nan 8.190 nan 0.000 0.468 82 W N 2.285 123.599 121.300 0.023 0.000 2.416 82 W HA 0.517 5.195 4.660 0.031 0.000 0.294 82 W C -1.904 174.674 176.519 0.098 0.000 0.966 82 W CA -2.804 54.574 57.345 0.054 0.000 1.686 82 W CB 0.382 29.848 29.460 0.011 0.000 1.612 82 W HN 0.197 nan 8.180 nan 0.000 0.420 83 P HA -0.143 nan 4.420 nan 0.000 0.219 83 P C 0.073 177.513 177.300 0.233 0.000 1.146 83 P CA 1.564 64.788 63.100 0.206 0.000 0.808 83 P CB 0.914 32.695 31.700 0.136 0.000 0.779 84 K N -0.759 119.791 120.400 0.250 0.000 2.502 84 K HA 0.536 4.875 4.320 0.032 0.000 0.257 84 K C -0.526 176.249 176.600 0.291 0.000 0.938 84 K CA -0.740 55.681 56.287 0.223 0.000 0.819 84 K CB 2.438 34.980 32.500 0.071 0.000 1.333 84 K HN -0.027 nan 8.250 nan 0.000 0.434 85 F N -1.524 118.419 119.950 -0.011 0.000 2.923 85 F HA 0.473 5.018 4.527 0.031 0.000 0.323 85 F C -0.641 175.115 175.800 -0.073 0.000 1.189 85 F CA -0.930 57.010 58.000 -0.101 0.000 0.930 85 F CB 1.214 40.229 39.000 0.026 0.000 1.414 85 F HN 0.322 nan 8.300 nan 0.000 0.496 86 D N 0.412 120.743 120.400 -0.114 0.000 2.501 86 D HA 0.450 5.109 4.640 0.032 0.000 0.226 86 D C 0.413 176.618 176.300 -0.158 0.000 1.198 86 D CA 0.641 54.528 54.000 -0.187 0.000 0.830 86 D CB 0.889 41.621 40.800 -0.114 0.000 1.014 86 D HN 1.071 nan 8.370 nan 0.000 0.496 87 G N 1.408 110.098 108.800 -0.184 0.000 2.371 87 G HA2 0.160 4.139 3.960 0.032 0.000 0.663 87 G HA3 0.160 4.139 3.960 0.032 0.000 0.663 87 G C -1.246 173.902 174.900 0.413 0.000 1.311 87 G CA -0.962 44.118 45.100 -0.034 0.000 0.985 87 G HN 0.163 nan 8.290 nan 0.000 0.566 88 F N -2.097 118.025 119.950 0.287 0.000 2.645 88 F HA 0.828 5.374 4.527 0.031 0.000 0.310 88 F C -0.650 175.313 175.800 0.271 0.000 1.102 88 F CA -1.577 56.627 58.000 0.339 0.000 0.952 88 F CB 1.732 41.003 39.000 0.453 0.000 1.326 88 F HN 0.518 nan 8.300 nan 0.000 0.456 89 V N 2.079 122.288 119.914 0.491 0.000 2.370 89 V HA 0.244 4.383 4.120 0.032 0.000 0.283 89 V C -0.614 175.763 176.094 0.473 0.000 1.023 89 V CA -0.461 62.049 62.300 0.350 0.000 0.857 89 V CB 0.952 32.895 31.823 0.201 0.000 0.985 89 V HN 0.905 nan 8.190 nan 0.000 0.443 90 H N 4.148 123.427 119.070 0.348 0.000 2.690 90 H HA 0.384 4.958 4.556 0.031 0.000 0.289 90 H C -0.457 174.918 175.328 0.079 0.000 1.089 90 H CA -0.012 56.199 56.048 0.272 0.000 1.299 90 H CB 1.396 31.347 29.762 0.314 0.000 1.405 90 H HN 0.602 nan 8.280 nan 0.000 0.463 91 S N 7.235 122.854 115.700 -0.135 0.000 2.128 91 S HA 0.389 4.878 4.470 0.032 0.000 0.157 91 S C -0.789 173.707 174.600 -0.172 0.000 1.650 91 S CA -0.550 57.587 58.200 -0.105 0.000 1.269 91 S CB -0.692 62.513 63.200 0.009 0.000 1.227 91 S HN 0.615 nan 8.310 nan 0.000 0.405 92 I N 1.733 122.091 120.570 -0.354 0.000 2.569 92 I HA 0.693 4.882 4.170 0.032 0.000 0.290 92 I C 0.175 176.220 176.117 -0.120 0.000 1.088 92 I CA -0.681 60.469 61.300 -0.250 0.000 1.047 92 I CB 2.387 40.168 38.000 -0.365 0.000 1.237 92 I HN 0.520 nan 8.210 nan 0.000 0.421 93 G N 4.750 113.550 108.800 0.000 0.000 2.718 93 G HA2 0.761 4.740 3.960 0.032 0.000 0.295 93 G HA3 0.761 4.740 3.960 0.032 0.000 0.295 93 G C -2.130 172.868 174.900 0.164 0.000 1.421 93 G CA -0.438 44.699 45.100 0.061 0.000 0.902 93 G HN 0.370 nan 8.290 nan 0.000 0.501 94 F N 0.411 120.339 119.950 -0.037 0.000 2.690 94 F HA 0.730 5.279 4.527 0.037 0.000 0.311 94 F C -1.110 174.665 175.800 -0.043 0.000 1.111 94 F CA -0.202 57.777 58.000 -0.036 0.000 1.003 94 F CB 1.713 40.704 39.000 -0.015 0.000 1.283 94 F HN 1.204 nan 8.300 nan 0.000 0.442 95 A N 4.818 126.939 122.820 -1.164 0.000 2.566 95 A HA 0.791 5.130 4.320 0.032 0.000 0.297 95 A C -3.171 173.739 177.584 -1.124 0.000 1.059 95 A CA -1.621 49.904 52.037 -0.853 0.000 0.691 95 A CB 1.569 20.311 19.000 -0.429 0.000 1.282 95 A HN 0.383 nan 8.150 nan 0.000 0.401 96 P HA 0.184 nan 4.420 nan 0.000 0.266 96 P C 1.316 178.476 177.300 -0.233 0.000 1.195 96 P CA 0.733 63.644 63.100 -0.316 0.000 0.768 96 P CB 0.794 32.450 31.700 -0.075 0.000 0.838 97 G N 2.961 111.680 108.800 -0.135 0.000 2.475 97 G HA2 -0.281 3.698 3.960 0.032 0.000 0.220 97 G HA3 -0.281 3.698 3.960 0.032 0.000 0.220 97 G C 0.985 175.854 174.900 -0.052 0.000 1.125 97 G CA 0.755 45.806 45.100 -0.083 0.000 0.755 97 G HN 0.629 nan 8.290 nan 0.000 0.565 98 D N 0.036 120.416 120.400 -0.034 0.000 2.309 98 D HA -0.111 4.548 4.640 0.032 0.000 0.212 98 D C 1.882 178.173 176.300 -0.016 0.000 0.968 98 D CA 0.637 54.627 54.000 -0.015 0.000 0.882 98 D CB -0.247 40.550 40.800 -0.005 0.000 0.918 98 D HN 0.253 nan 8.370 nan 0.000 0.503 99 Q N 0.228 120.005 119.800 -0.038 0.000 2.230 99 Q HA 0.094 4.453 4.340 0.032 0.000 0.202 99 Q C 1.865 177.863 176.000 -0.002 0.000 0.963 99 Q CA 0.404 56.195 55.803 -0.020 0.000 0.866 99 Q CB 0.108 28.815 28.738 -0.050 0.000 0.931 99 Q HN 0.470 nan 8.270 nan 0.000 0.452 100 L N 0.873 122.080 121.223 -0.026 0.000 2.851 100 L HA 0.283 4.642 4.340 0.032 0.000 0.237 100 L C 0.030 176.920 176.870 0.034 0.000 1.257 100 L CA -0.157 54.681 54.840 -0.003 0.000 1.061 100 L CB 0.175 42.209 42.059 -0.041 0.000 1.372 100 L HN -0.125 nan 8.230 nan 0.000 0.493 101 D N 0.620 121.044 120.400 0.039 0.000 2.763 101 D HA 0.478 5.137 4.640 0.032 0.000 0.235 101 D C 0.167 176.496 176.300 0.050 0.000 1.334 101 D CA 0.587 54.614 54.000 0.045 0.000 0.950 101 D CB 2.374 43.191 40.800 0.029 0.000 1.433 101 D HN 0.233 nan 8.370 nan 0.000 0.580 102 G N 3.452 112.288 108.800 0.060 0.000 2.698 102 G HA2 -0.178 3.801 3.960 0.032 0.000 0.225 102 G HA3 -0.178 3.801 3.960 0.032 0.000 0.225 102 G C -0.231 174.717 174.900 0.081 0.000 1.345 102 G CA -0.320 44.815 45.100 0.059 0.000 0.871 102 G HN 0.608 nan 8.290 nan 0.000 0.540 103 D N -0.161 120.280 120.400 0.069 0.000 2.581 103 D HA -0.008 4.651 4.640 0.032 0.000 0.238 103 D C 1.350 177.712 176.300 0.104 0.000 1.145 103 D CA 0.746 54.797 54.000 0.085 0.000 0.866 103 D CB 0.286 41.115 40.800 0.050 0.000 1.151 103 D HN 0.576 nan 8.370 nan 0.000 0.500 104 Y N 4.108 124.434 120.300 0.044 0.000 2.128 104 Y HA -0.277 4.283 4.550 0.016 0.000 0.284 104 Y C 1.919 177.848 175.900 0.048 0.000 1.154 104 Y CA 1.630 59.760 58.100 0.051 0.000 1.149 104 Y CB -0.049 38.450 38.460 0.065 0.000 0.976 104 Y HN 0.322 nan 8.280 nan 0.000 0.505 105 V N 1.234 121.005 119.914 -0.240 0.000 2.407 105 V HA -0.315 3.824 4.120 0.032 0.000 0.248 105 V C 1.911 177.872 176.094 -0.223 0.000 1.055 105 V CA 2.125 64.231 62.300 -0.323 0.000 1.049 105 V CB -0.716 31.055 31.823 -0.087 0.000 0.662 105 V HN 0.492 nan 8.190 nan 0.000 0.455 106 N N 0.361 118.991 118.700 -0.117 0.000 2.216 106 N HA -0.013 4.746 4.740 0.032 0.000 0.183 106 N C 1.826 177.288 175.510 -0.081 0.000 1.017 106 N CA 1.486 54.491 53.050 -0.076 0.000 0.861 106 N CB -0.341 38.127 38.487 -0.031 0.000 0.986 106 N HN 0.482 nan 8.380 nan 0.000 0.428 107 A N 0.612 123.381 122.820 -0.083 0.000 1.930 107 A HA 0.043 4.382 4.320 0.032 0.000 0.215 107 A C 1.172 178.713 177.584 -0.072 0.000 1.176 107 A CA 0.209 52.215 52.037 -0.052 0.000 0.632 107 A CB -0.426 18.575 19.000 0.001 0.000 0.819 107 A HN 0.100 nan 8.150 nan 0.000 0.445 108 V N 1.732 121.545 119.914 -0.168 0.000 2.740 108 V HA 0.429 4.568 4.120 0.032 0.000 0.303 108 V C 0.491 176.545 176.094 -0.065 0.000 1.054 108 V CA 0.847 63.080 62.300 -0.112 0.000 1.106 108 V CB 1.074 32.744 31.823 -0.255 0.000 0.957 108 V HN 0.706 nan 8.190 nan 0.000 0.486 109 T N 3.133 117.694 114.554 0.011 0.000 2.901 109 T HA 0.420 4.789 4.350 0.032 0.000 0.293 109 T C 0.774 175.502 174.700 0.046 0.000 1.084 109 T CA -0.524 61.580 62.100 0.006 0.000 1.008 109 T CB 1.544 70.419 68.868 0.012 0.000 1.170 109 T HN 0.615 nan 8.240 nan 0.000 0.509 110 R N 0.076 120.577 120.500 0.002 0.000 2.081 110 R HA -0.120 4.239 4.340 0.032 0.000 0.235 110 R C 1.996 178.352 176.300 0.094 0.000 1.131 110 R CA 1.802 57.899 56.100 -0.004 0.000 0.960 110 R CB -0.272 30.001 30.300 -0.045 0.000 0.856 110 R HN 0.770 nan 8.270 nan 0.000 0.436 111 E N -0.575 119.672 120.200 0.079 0.000 2.072 111 E HA -0.056 4.313 4.350 0.032 0.000 0.191 111 E C 1.723 178.402 176.600 0.131 0.000 0.985 111 E CA 1.568 58.026 56.400 0.097 0.000 0.801 111 E CB -0.467 29.273 29.700 0.066 0.000 0.750 111 E HN 0.466 nan 8.360 nan 0.000 0.452 112 G N -0.286 108.586 108.800 0.121 0.000 2.418 112 G HA2 -0.276 3.703 3.960 0.032 0.000 0.217 112 G HA3 -0.276 3.703 3.960 0.032 0.000 0.217 112 G C 1.602 176.604 174.900 0.171 0.000 1.158 112 G CA 0.675 45.838 45.100 0.105 0.000 0.771 112 G HN 0.393 nan 8.290 nan 0.000 0.545 113 F N 1.428 121.423 119.950 0.076 0.000 2.102 113 F HA -0.011 4.533 4.527 0.028 0.000 0.298 113 F C 2.623 178.532 175.800 0.182 0.000 1.105 113 F CA 2.093 60.182 58.000 0.148 0.000 1.239 113 F CB -0.013 39.033 39.000 0.078 0.000 0.991 113 F HN 0.139 nan 8.300 nan 0.000 0.474 114 K N 0.687 121.344 120.400 0.428 0.000 2.057 114 K HA -0.179 4.160 4.320 0.032 0.000 0.207 114 K C 2.036 178.745 176.600 0.181 0.000 1.049 114 K CA 2.149 58.605 56.287 0.282 0.000 0.931 114 K CB -0.362 32.261 32.500 0.206 0.000 0.714 114 K HN 0.430 nan 8.250 nan 0.000 0.440 115 I N 0.832 121.501 120.570 0.164 0.000 2.252 115 I HA -0.218 3.971 4.170 0.032 0.000 0.245 115 I C 2.477 178.679 176.117 0.142 0.000 1.102 115 I CA 1.026 62.425 61.300 0.165 0.000 1.385 115 I CB -0.332 37.779 38.000 0.187 0.000 1.064 115 I HN 0.281 nan 8.210 nan 0.000 0.414 116 A N 0.386 123.245 122.820 0.065 0.000 1.877 116 A HA -0.266 4.073 4.320 0.032 0.000 0.216 116 A C 2.072 179.617 177.584 -0.065 0.000 1.186 116 A CA 1.931 53.940 52.037 -0.047 0.000 0.620 116 A CB -0.993 17.918 19.000 -0.148 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.443 117 H N -0.954 118.033 119.070 -0.138 0.000 2.389 117 H HA -0.049 4.525 4.556 0.030 0.000 0.299 117 H C 1.938 177.304 175.328 0.064 0.000 1.081 117 H CA 1.535 57.528 56.048 -0.092 0.000 1.345 117 H CB -0.197 29.441 29.762 -0.206 0.000 1.393 117 H HN 0.629 nan 8.280 nan 0.000 0.520 118 D N 0.102 120.631 120.400 0.214 0.000 2.084 118 D HA -0.131 4.528 4.640 0.032 0.000 0.194 118 D C 1.879 178.336 176.300 0.261 0.000 0.990 118 D CA 1.184 55.326 54.000 0.237 0.000 0.826 118 D CB -0.028 40.876 40.800 0.172 0.000 0.971 118 D HN 0.136 nan 8.370 nan 0.000 0.453 119 I N 0.223 120.921 120.570 0.214 0.000 2.353 119 I HA -0.090 4.099 4.170 0.032 0.000 0.248 119 I C 2.245 178.489 176.117 0.211 0.000 1.119 119 I CA 0.886 62.313 61.300 0.212 0.000 1.417 119 I CB -1.159 36.980 38.000 0.232 0.000 1.078 119 I HN 0.008 nan 8.210 nan 0.000 0.421 120 S N -0.355 115.438 115.700 0.155 0.000 2.478 120 S HA -0.017 4.472 4.470 0.032 0.000 0.222 120 S C 2.003 176.705 174.600 0.171 0.000 1.008 120 S CA 1.039 59.321 58.200 0.135 0.000 0.928 120 S CB 0.307 63.517 63.200 0.016 0.000 0.781 120 S HN 0.473 nan 8.310 nan 0.000 0.518 121 S N -0.467 115.329 115.700 0.161 0.000 3.039 121 S HA 0.142 4.631 4.470 0.032 0.000 0.251 121 S C 1.493 176.213 174.600 0.199 0.000 1.064 121 S CA -0.296 58.001 58.200 0.162 0.000 0.822 121 S CB -0.716 62.558 63.200 0.124 0.000 0.802 121 S HN 0.396 nan 8.310 nan 0.000 0.519 122 Y N 3.490 123.875 120.300 0.142 0.000 2.207 122 Y HA -0.125 4.444 4.550 0.031 0.000 0.287 122 Y C 2.560 178.548 175.900 0.147 0.000 1.156 122 Y CA 2.202 60.379 58.100 0.129 0.000 1.182 122 Y CB -0.715 37.812 38.460 0.111 0.000 0.979 122 Y HN 0.493 nan 8.280 nan 0.000 0.521 123 S N -0.500 115.249 115.700 0.082 0.000 2.419 123 S HA -0.258 4.231 4.470 0.032 0.000 0.235 123 S C 1.975 176.597 174.600 0.036 0.000 1.019 123 S CA 1.185 59.429 58.200 0.073 0.000 0.982 123 S CB -1.360 62.015 63.200 0.292 0.000 0.789 123 S HN 0.477 nan 8.310 nan 0.000 0.490 124 F N 2.140 121.920 119.950 -0.282 0.000 2.113 124 F HA 0.076 4.623 4.527 0.033 0.000 0.297 124 F C 2.417 178.129 175.800 -0.147 0.000 1.103 124 F CA 1.051 58.792 58.000 -0.431 0.000 1.248 124 F CB -0.886 37.759 39.000 -0.592 0.000 0.999 124 F HN 0.187 nan 8.300 nan 0.000 0.475 125 V N 0.289 120.043 119.914 -0.267 0.000 2.871 125 V HA -0.024 4.115 4.120 0.032 0.000 0.256 125 V C 2.359 178.254 176.094 -0.331 0.000 1.082 125 V CA 1.413 63.514 62.300 -0.333 0.000 1.105 125 V CB -0.759 30.924 31.823 -0.233 0.000 0.713 125 V HN 0.405 nan 8.190 nan 0.000 0.473 126 A N -0.188 122.324 122.820 -0.514 0.000 1.902 126 A HA -0.218 4.121 4.320 0.032 0.000 0.217 126 A C 2.184 179.722 177.584 -0.077 0.000 1.181 126 A CA 2.306 54.134 52.037 -0.348 0.000 0.623 126 A CB -0.466 18.327 19.000 -0.344 0.000 0.818 126 A HN 0.547 nan 8.150 nan 0.000 0.443 127 M N -0.640 118.942 119.600 -0.029 0.000 2.132 127 M HA -0.112 4.387 4.480 0.032 0.000 0.263 127 M C 2.531 178.868 176.300 0.062 0.000 1.065 127 M CA 1.344 56.678 55.300 0.058 0.000 1.122 127 M CB -0.411 32.076 32.600 -0.189 0.000 1.365 127 M HN 0.479 nan 8.290 nan 0.000 0.411 128 A N 0.527 123.408 122.820 0.101 0.000 1.902 128 A HA -0.162 4.177 4.320 0.032 0.000 0.217 128 A C 2.135 179.691 177.584 -0.047 0.000 1.181 128 A CA 1.607 53.688 52.037 0.074 0.000 0.623 128 A CB -0.507 18.433 19.000 -0.100 0.000 0.818 128 A HN 0.392 nan 8.150 nan 0.000 0.443 129 K N -0.443 119.923 120.400 -0.057 0.000 2.032 129 K HA -0.123 4.216 4.320 0.032 0.000 0.209 129 K C 2.285 178.855 176.600 -0.051 0.000 1.048 129 K CA 1.255 57.516 56.287 -0.043 0.000 0.927 129 K CB -0.325 32.169 32.500 -0.011 0.000 0.712 129 K HN 0.446 nan 8.250 nan 0.000 0.441 130 A N 0.831 123.626 122.820 -0.040 0.000 1.969 130 A HA -0.158 4.181 4.320 0.032 0.000 0.218 130 A C 2.245 179.666 177.584 -0.271 0.000 1.169 130 A CA 1.645 53.654 52.037 -0.046 0.000 0.635 130 A CB -0.612 18.486 19.000 0.164 0.000 0.810 130 A HN 0.652 nan 8.150 nan 0.000 0.445 131 C N -2.692 116.308 119.300 -0.500 0.000 3.104 131 C HA 0.519 4.998 4.460 0.032 0.000 0.284 131 C C 2.040 176.876 174.990 -0.255 0.000 1.326 131 C CA -0.130 58.538 59.018 -0.582 0.000 1.725 131 C CB -1.240 25.861 27.740 -1.065 0.000 2.156 131 C HN 0.601 nan 8.230 nan 0.000 0.638 132 R N 2.711 123.107 120.500 -0.174 0.000 2.119 132 R HA -0.181 4.178 4.340 0.032 0.000 0.246 132 R C 2.298 178.528 176.300 -0.115 0.000 1.146 132 R CA 2.512 58.535 56.100 -0.129 0.000 0.962 132 R CB -0.204 30.041 30.300 -0.092 0.000 0.863 132 R HN 0.757 nan 8.270 nan 0.000 0.442 133 S N -0.793 114.856 115.700 -0.086 0.000 2.515 133 S HA -0.057 4.432 4.470 0.032 0.000 0.231 133 S C 1.668 176.239 174.600 -0.049 0.000 0.987 133 S CA 0.744 58.909 58.200 -0.058 0.000 0.936 133 S CB 0.045 63.227 63.200 -0.031 0.000 0.766 133 S HN 0.339 nan 8.310 nan 0.000 0.528 134 M N 0.796 120.361 119.600 -0.058 0.000 2.502 134 M HA 0.358 4.857 4.480 0.032 0.000 0.243 134 M C -0.260 175.954 176.300 -0.142 0.000 1.130 134 M CA 0.171 55.473 55.300 0.002 0.000 1.055 134 M CB 0.001 32.714 32.600 0.189 0.000 1.457 134 M HN 0.206 nan 8.290 nan 0.000 0.488 135 L N 1.484 122.551 121.223 -0.260 0.000 2.331 135 L HA 0.224 4.583 4.340 0.032 0.000 0.278 135 L C 0.212 176.948 176.870 -0.223 0.000 1.106 135 L CA -0.554 54.063 54.840 -0.372 0.000 0.824 135 L CB 0.235 42.080 42.059 -0.356 0.000 1.142 135 L HN 0.140 nan 8.230 nan 0.000 0.443 136 N N 3.228 121.797 118.700 -0.217 0.000 2.467 136 N HA 0.279 5.038 4.740 0.032 0.000 0.262 136 N C -2.347 173.083 175.510 -0.133 0.000 1.234 136 N CA -1.342 51.624 53.050 -0.140 0.000 0.952 136 N CB 0.626 39.039 38.487 -0.125 0.000 1.158 136 N HN 0.268 nan 8.380 nan 0.000 0.463 137 P HA 0.133 nan 4.420 nan 0.000 0.269 137 P C 0.644 177.886 177.300 -0.096 0.000 1.209 137 P CA 0.372 63.417 63.100 -0.092 0.000 0.776 137 P CB 0.468 32.126 31.700 -0.070 0.000 0.876 138 G N 0.684 109.425 108.800 -0.097 0.000 2.175 138 G HA2 -0.225 3.754 3.960 0.032 0.000 0.244 138 G HA3 -0.225 3.754 3.960 0.032 0.000 0.244 138 G C 0.467 175.298 174.900 -0.114 0.000 0.982 138 G CA -0.037 45.005 45.100 -0.096 0.000 0.641 138 G HN 0.581 nan 8.290 nan 0.000 0.527 139 S N 0.076 115.692 115.700 -0.140 0.000 2.600 139 S HA 0.700 5.189 4.470 0.032 0.000 0.265 139 S C 0.490 174.994 174.600 -0.160 0.000 1.325 139 S CA 0.568 58.667 58.200 -0.168 0.000 1.002 139 S CB 1.477 64.537 63.200 -0.233 0.000 0.921 139 S HN 1.740 nan 8.310 nan 0.000 0.554 140 A N 2.007 124.730 122.820 -0.162 0.000 2.455 140 A HA 0.701 5.040 4.320 0.032 0.000 0.300 140 A C -1.181 176.287 177.584 -0.193 0.000 1.040 140 A CA -0.697 51.247 52.037 -0.155 0.000 0.697 140 A CB 0.813 19.740 19.000 -0.122 0.000 1.265 140 A HN 0.694 nan 8.150 nan 0.000 0.407 141 L N 1.950 123.042 121.223 -0.220 0.000 2.334 141 L HA 0.784 5.143 4.340 0.032 0.000 0.273 141 L C -0.876 175.976 176.870 -0.029 0.000 1.013 141 L CA -0.952 53.706 54.840 -0.303 0.000 0.816 141 L CB 1.742 43.504 42.059 -0.495 0.000 1.278 141 L HN 0.683 nan 8.230 nan 0.000 0.431 142 L N 1.500 122.749 121.223 0.043 0.000 2.455 142 L HA 0.697 5.056 4.340 0.032 0.000 0.264 142 L C -0.536 176.320 176.870 -0.023 0.000 0.968 142 L CA 0.258 55.131 54.840 0.055 0.000 0.827 142 L CB 2.380 44.459 42.059 0.033 0.000 1.317 142 L HN 0.618 nan 8.230 nan 0.000 0.407 143 T N 3.861 118.278 114.554 -0.228 0.000 2.907 143 T HA 0.702 5.071 4.350 0.032 0.000 0.290 143 T C -1.678 172.945 174.700 -0.129 0.000 1.066 143 T CA -0.612 61.282 62.100 -0.343 0.000 1.012 143 T CB 0.950 69.194 68.868 -1.039 0.000 1.184 143 T HN 0.434 nan 8.240 nan 0.000 0.522 144 L N 2.806 123.995 121.223 -0.055 0.000 2.333 144 L HA 0.616 4.975 4.340 0.032 0.000 0.280 144 L C 0.332 177.213 176.870 0.019 0.000 1.004 144 L CA -0.340 54.497 54.840 -0.005 0.000 0.820 144 L CB 1.274 43.346 42.059 0.020 0.000 1.247 144 L HN 0.717 nan 8.230 nan 0.000 0.416 145 S N 2.753 118.472 115.700 0.031 0.000 2.801 145 S HA 0.778 5.267 4.470 0.032 0.000 0.312 145 S C -1.607 173.092 174.600 0.164 0.000 1.112 145 S CA -0.236 58.010 58.200 0.076 0.000 0.943 145 S CB 1.794 65.006 63.200 0.020 0.000 1.269 145 S HN 0.440 nan 8.310 nan 0.000 0.558 146 Y N 0.171 120.473 120.300 0.003 0.000 2.609 146 Y HA 0.422 4.987 4.550 0.026 0.000 0.336 146 Y C 0.113 175.990 175.900 -0.039 0.000 1.129 146 Y CA -0.941 57.132 58.100 -0.044 0.000 1.040 146 Y CB 0.945 39.330 38.460 -0.124 0.000 1.310 146 Y HN 0.520 nan 8.280 nan 0.000 0.460 147 L N 3.321 123.934 121.223 -1.015 0.000 2.263 147 L HA 0.040 4.399 4.340 0.032 0.000 0.216 147 L C 1.906 178.486 176.870 -0.482 0.000 1.111 147 L CA 2.617 57.079 54.840 -0.631 0.000 0.773 147 L CB -0.912 40.803 42.059 -0.574 0.000 0.906 147 L HN 0.999 nan 8.230 nan 0.000 0.439 148 G N -1.319 107.103 108.800 -0.630 0.000 2.501 148 G HA2 -0.212 3.767 3.960 0.032 0.000 0.220 148 G HA3 -0.212 3.767 3.960 0.032 0.000 0.220 148 G C 1.553 176.487 174.900 0.057 0.000 1.114 148 G CA 0.650 45.668 45.100 -0.137 0.000 0.757 148 G HN 0.615 nan 8.290 nan 0.000 0.559 149 A N 0.536 123.377 122.820 0.035 0.000 2.014 149 A HA 0.108 4.447 4.320 0.032 0.000 0.218 149 A C 2.118 179.722 177.584 0.034 0.000 1.163 149 A CA 1.590 53.665 52.037 0.062 0.000 0.652 149 A CB -0.098 18.937 19.000 0.058 0.000 0.808 149 A HN 0.461 nan 8.150 nan 0.000 0.449 150 E N -0.919 119.284 120.200 0.005 0.000 2.251 150 E HA 0.081 4.450 4.350 0.032 0.000 0.194 150 E C 0.219 176.821 176.600 0.003 0.000 0.964 150 E CA 0.167 56.575 56.400 0.014 0.000 0.868 150 E CB 0.274 29.989 29.700 0.026 0.000 0.828 150 E HN 0.430 nan 8.360 nan 0.000 0.481 151 R N 0.295 120.787 120.500 -0.014 0.000 2.795 151 R HA 0.624 4.983 4.340 0.032 0.000 0.275 151 R C -0.995 175.306 176.300 0.003 0.000 0.981 151 R CA -0.850 55.247 56.100 -0.006 0.000 0.917 151 R CB 1.615 31.910 30.300 -0.008 0.000 1.202 151 R HN -0.073 nan 8.270 nan 0.000 0.469 152 A N 2.850 125.676 122.820 0.010 0.000 2.404 152 A HA 0.423 4.762 4.320 0.032 0.000 0.273 152 A C -0.021 177.587 177.584 0.039 0.000 1.144 152 A CA -0.127 51.920 52.037 0.016 0.000 0.806 152 A CB -0.099 18.906 19.000 0.007 0.000 1.080 152 A HN 0.588 nan 8.150 nan 0.000 0.509 153 I N 4.146 124.759 120.570 0.072 0.000 2.465 153 I HA 0.299 4.488 4.170 0.032 0.000 0.291 153 I C -2.215 173.979 176.117 0.128 0.000 1.014 153 I CA -2.281 59.076 61.300 0.096 0.000 1.093 153 I CB 2.291 40.353 38.000 0.103 0.000 1.267 153 I HN 0.440 nan 8.210 nan 0.000 0.431 154 P HA 0.087 nan 4.420 nan 0.000 0.264 154 P C 0.020 177.405 177.300 0.143 0.000 1.183 154 P CA 0.401 63.563 63.100 0.104 0.000 0.763 154 P CB 0.284 32.023 31.700 0.066 0.000 0.807 155 N N 0.105 118.891 118.700 0.144 0.000 2.885 155 N HA -0.313 4.446 4.740 0.032 0.000 0.215 155 N C 1.051 176.672 175.510 0.185 0.000 0.893 155 N CA 1.768 54.907 53.050 0.148 0.000 1.147 155 N CB -1.904 36.660 38.487 0.128 0.000 0.967 155 N HN 0.555 nan 8.380 nan 0.000 0.601 156 Y N 2.360 122.709 120.300 0.081 0.000 2.274 156 Y HA -0.237 4.327 4.550 0.024 0.000 0.290 156 Y C 1.504 177.438 175.900 0.057 0.000 1.145 156 Y CA 2.077 60.223 58.100 0.076 0.000 1.203 156 Y CB 0.097 38.635 38.460 0.130 0.000 0.984 156 Y HN 0.156 nan 8.280 nan 0.000 0.533 157 N N -0.732 118.036 118.700 0.114 0.000 1.150 157 N HA -0.390 4.369 4.740 0.032 0.000 0.130 157 N C 1.065 176.549 175.510 -0.045 0.000 0.650 157 N CA 1.789 54.883 53.050 0.075 0.000 0.910 157 N CB -1.434 37.209 38.487 0.259 0.000 1.255 157 N HN 0.267 nan 8.380 nan 0.000 0.537 158 V N 1.114 121.098 119.914 0.116 0.000 2.720 158 V HA -0.156 3.983 4.120 0.032 0.000 0.256 158 V C 2.303 178.290 176.094 -0.179 0.000 1.082 158 V CA 1.732 64.084 62.300 0.087 0.000 1.101 158 V CB -0.381 31.561 31.823 0.198 0.000 0.693 158 V HN 0.352 nan 8.190 nan 0.000 0.479 159 M N -0.093 119.280 119.600 -0.378 0.000 2.279 159 M HA -0.061 4.438 4.480 0.032 0.000 0.264 159 M C 2.202 178.298 176.300 -0.340 0.000 1.062 159 M CA 1.677 56.637 55.300 -0.567 0.000 1.099 159 M CB -1.740 30.179 32.600 -1.135 0.000 1.394 159 M HN 0.477 nan 8.290 nan 0.000 0.426 160 G N 0.015 108.728 108.800 -0.146 0.000 2.418 160 G HA2 -0.171 3.808 3.960 0.032 0.000 0.217 160 G HA3 -0.171 3.808 3.960 0.032 0.000 0.217 160 G C 1.472 176.391 174.900 0.032 0.000 1.158 160 G CA 0.531 45.742 45.100 0.184 0.000 0.771 160 G HN 0.346 nan 8.290 nan 0.000 0.545 161 L N 1.192 122.384 121.223 -0.051 0.000 2.093 161 L HA 0.129 4.488 4.340 0.032 0.000 0.208 161 L C 3.249 180.008 176.870 -0.186 0.000 1.085 161 L CA 1.653 56.489 54.840 -0.007 0.000 0.755 161 L CB -0.630 41.517 42.059 0.148 0.000 0.904 161 L HN 0.264 nan 8.230 nan 0.000 0.435 162 A N -0.966 121.541 122.820 -0.522 0.000 1.930 162 A HA -0.156 4.183 4.320 0.032 0.000 0.217 162 A C 2.271 179.723 177.584 -0.219 0.000 1.175 162 A CA 1.299 52.904 52.037 -0.720 0.000 0.627 162 A CB -0.304 18.299 19.000 -0.660 0.000 0.815 162 A HN 0.203 nan 8.150 nan 0.000 0.443 163 K N -0.014 120.343 120.400 -0.072 0.000 2.148 163 K HA 0.045 4.384 4.320 0.032 0.000 0.204 163 K C 2.163 178.791 176.600 0.047 0.000 1.050 163 K CA 1.170 57.483 56.287 0.044 0.000 0.942 163 K CB -0.680 31.920 32.500 0.167 0.000 0.724 163 K HN 0.455 nan 8.250 nan 0.000 0.446 164 A N 0.858 123.705 122.820 0.045 0.000 1.898 164 A HA -0.142 4.197 4.320 0.032 0.000 0.216 164 A C 2.424 180.061 177.584 0.088 0.000 1.181 164 A CA 2.075 54.154 52.037 0.070 0.000 0.620 164 A CB -0.613 18.434 19.000 0.079 0.000 0.819 164 A HN 0.309 nan 8.150 nan 0.000 0.442 165 S N -0.687 115.065 115.700 0.085 0.000 2.368 165 S HA -0.148 4.341 4.470 0.032 0.000 0.225 165 S C 1.945 176.616 174.600 0.118 0.000 1.030 165 S CA 1.539 59.815 58.200 0.125 0.000 0.999 165 S CB -0.457 62.850 63.200 0.178 0.000 0.844 165 S HN 0.482 nan 8.310 nan 0.000 0.459 166 L N 1.903 123.176 121.223 0.084 0.000 2.046 166 L HA -0.005 4.354 4.340 0.032 0.000 0.208 166 L C 2.238 179.171 176.870 0.106 0.000 1.077 166 L CA 2.062 56.959 54.840 0.094 0.000 0.747 166 L CB -0.835 41.252 42.059 0.047 0.000 0.896 166 L HN 0.357 nan 8.230 nan 0.000 0.432 167 E N -0.499 119.751 120.200 0.084 0.000 2.110 167 E HA -0.194 4.175 4.350 0.032 0.000 0.193 167 E C 2.145 178.820 176.600 0.124 0.000 0.988 167 E CA 1.019 57.468 56.400 0.082 0.000 0.804 167 E CB -0.280 29.454 29.700 0.057 0.000 0.745 167 E HN 0.664 nan 8.360 nan 0.000 0.458 168 A N 1.749 124.662 122.820 0.154 0.000 1.930 168 A HA -0.211 4.128 4.320 0.032 0.000 0.217 168 A C 1.993 179.761 177.584 0.305 0.000 1.175 168 A CA 1.375 53.552 52.037 0.233 0.000 0.627 168 A CB -0.485 18.658 19.000 0.239 0.000 0.815 168 A HN 0.124 nan 8.150 nan 0.000 0.443 169 N N 0.439 119.281 118.700 0.235 0.000 2.104 169 N HA -0.142 4.617 4.740 0.032 0.000 0.190 169 N C 1.632 177.289 175.510 0.244 0.000 1.024 169 N CA 1.726 54.918 53.050 0.237 0.000 0.853 169 N CB -0.498 38.129 38.487 0.233 0.000 1.008 169 N HN 0.185 nan 8.380 nan 0.000 0.424 170 V N 1.318 121.379 119.914 0.245 0.000 2.324 170 V HA -0.235 3.904 4.120 0.032 0.000 0.250 170 V C 2.448 178.614 176.094 0.120 0.000 1.060 170 V CA 1.747 64.180 62.300 0.220 0.000 1.042 170 V CB -0.377 31.544 31.823 0.162 0.000 0.650 170 V HN 0.357 nan 8.190 nan 0.000 0.450 171 R N -1.577 118.983 120.500 0.100 0.000 2.075 171 R HA -0.129 4.230 4.340 0.032 0.000 0.232 171 R C 2.320 178.581 176.300 -0.065 0.000 1.126 171 R CA 1.760 57.857 56.100 -0.006 0.000 0.963 171 R CB -0.439 29.825 30.300 -0.061 0.000 0.858 171 R HN 0.509 nan 8.270 nan 0.000 0.435 172 Y N 0.502 120.816 120.300 0.025 0.000 2.242 172 Y HA -0.115 4.454 4.550 0.031 0.000 0.291 172 Y C 2.412 178.304 175.900 -0.013 0.000 1.137 172 Y CA 1.313 59.420 58.100 0.012 0.000 1.181 172 Y CB -0.110 38.365 38.460 0.025 0.000 0.989 172 Y HN -0.018 nan 8.280 nan 0.000 0.527 173 M N -0.973 118.694 119.600 0.112 0.000 2.132 173 M HA -0.202 4.297 4.480 0.032 0.000 0.263 173 M C 2.522 178.801 176.300 -0.036 0.000 1.065 173 M CA 1.666 56.964 55.300 -0.005 0.000 1.122 173 M CB -0.406 32.135 32.600 -0.099 0.000 1.365 173 M HN 0.298 nan 8.290 nan 0.000 0.411 174 A N 0.314 123.117 122.820 -0.027 0.000 1.902 174 A HA -0.211 4.128 4.320 0.032 0.000 0.217 174 A C 1.918 179.470 177.584 -0.053 0.000 1.181 174 A CA 2.043 54.052 52.037 -0.047 0.000 0.623 174 A CB -1.162 17.816 19.000 -0.036 0.000 0.818 174 A HN 0.632 nan 8.150 nan 0.000 0.443 175 N N -0.164 118.501 118.700 -0.058 0.000 2.188 175 N HA -0.097 4.662 4.740 0.032 0.000 0.184 175 N C 1.890 177.378 175.510 -0.038 0.000 1.018 175 N CA 1.118 54.130 53.050 -0.064 0.000 0.858 175 N CB -0.132 38.289 38.487 -0.109 0.000 0.989 175 N HN 0.415 nan 8.380 nan 0.000 0.426 176 A N 0.786 123.595 122.820 -0.018 0.000 1.930 176 A HA 0.017 4.356 4.320 0.032 0.000 0.215 176 A C 1.972 179.535 177.584 -0.034 0.000 1.176 176 A CA 0.858 52.889 52.037 -0.010 0.000 0.632 176 A CB -0.168 18.839 19.000 0.012 0.000 0.819 176 A HN 0.307 nan 8.150 nan 0.000 0.445 177 M N -0.649 118.919 119.600 -0.053 0.000 2.441 177 M HA 0.129 4.628 4.480 0.032 0.000 0.244 177 M C 1.999 178.256 176.300 -0.072 0.000 1.122 177 M CA 0.541 55.799 55.300 -0.071 0.000 1.041 177 M CB 0.117 32.657 32.600 -0.099 0.000 1.438 177 M HN 0.431 nan 8.290 nan 0.000 0.484 178 G N 2.238 110.999 108.800 -0.064 0.000 2.440 178 G HA2 -0.152 3.827 3.960 0.032 0.000 0.218 178 G HA3 -0.152 3.827 3.960 0.032 0.000 0.218 178 G C -0.954 173.912 174.900 -0.057 0.000 1.154 178 G CA 0.647 45.709 45.100 -0.063 0.000 0.767 178 G HN 0.336 nan 8.290 nan 0.000 0.552 179 P HA -0.063 nan 4.420 nan 0.000 0.219 179 P C 1.502 178.774 177.300 -0.047 0.000 1.146 179 P CA 1.354 64.429 63.100 -0.043 0.000 0.808 179 P CB 0.000 31.680 31.700 -0.035 0.000 0.779 180 E N -0.906 119.261 120.200 -0.054 0.000 2.465 180 E HA 0.148 4.517 4.350 0.032 0.000 0.191 180 E C 0.781 177.339 176.600 -0.070 0.000 1.053 180 E CA 0.516 56.881 56.400 -0.059 0.000 0.869 180 E CB -0.753 28.909 29.700 -0.062 0.000 0.977 180 E HN 0.143 nan 8.360 nan 0.000 0.483 181 G N 0.510 109.267 108.800 -0.071 0.000 2.140 181 G HA2 -0.219 3.760 3.960 0.032 0.000 0.211 181 G HA3 -0.219 3.760 3.960 0.032 0.000 0.211 181 G C -0.100 174.742 174.900 -0.098 0.000 1.013 181 G CA 0.109 45.162 45.100 -0.079 0.000 0.705 181 G HN 0.204 nan 8.290 nan 0.000 0.508 182 V N 0.525 120.377 119.914 -0.104 0.000 2.495 182 V HA 0.670 4.809 4.120 0.032 0.000 0.298 182 V C 0.612 176.635 176.094 -0.117 0.000 1.031 182 V CA -0.885 61.339 62.300 -0.128 0.000 0.871 182 V CB 1.663 33.398 31.823 -0.147 0.000 0.988 182 V HN 0.391 nan 8.190 nan 0.000 0.432 183 R N 2.603 123.030 120.500 -0.122 0.000 2.668 183 R HA 0.858 5.217 4.340 0.032 0.000 0.279 183 R C -1.477 174.760 176.300 -0.104 0.000 0.976 183 R CA -0.710 55.327 56.100 -0.104 0.000 0.978 183 R CB 2.249 32.486 30.300 -0.105 0.000 1.133 183 R HN 0.511 nan 8.270 nan 0.000 0.484 184 V N 2.185 122.058 119.914 -0.068 0.000 2.623 184 V HA 0.405 4.544 4.120 0.032 0.000 0.304 184 V C -0.815 175.293 176.094 0.023 0.000 1.054 184 V CA -0.876 61.411 62.300 -0.021 0.000 0.882 184 V CB 1.897 33.704 31.823 -0.027 0.000 1.002 184 V HN 0.877 nan 8.190 nan 0.000 0.424 185 N N 1.418 120.146 118.700 0.047 0.000 2.774 185 N HA 0.926 5.685 4.740 0.032 0.000 0.264 185 N C -0.979 174.545 175.510 0.024 0.000 1.415 185 N CA -0.549 52.517 53.050 0.028 0.000 0.815 185 N CB 2.240 40.723 38.487 -0.005 0.000 1.514 185 N HN 0.929 nan 8.380 nan 0.000 0.523 186 A N 0.218 123.035 122.820 -0.005 0.000 2.515 186 A HA 0.769 5.108 4.320 0.032 0.000 0.296 186 A C -1.477 176.086 177.584 -0.035 0.000 1.094 186 A CA -0.444 51.570 52.037 -0.039 0.000 0.718 186 A CB 0.892 19.860 19.000 -0.054 0.000 1.307 186 A HN 0.573 nan 8.150 nan 0.000 0.408 187 I N 1.164 121.716 120.570 -0.030 0.000 2.406 187 I HA 0.336 4.525 4.170 0.032 0.000 0.290 187 I C 0.321 176.415 176.117 -0.038 0.000 0.999 187 I CA -0.337 60.950 61.300 -0.021 0.000 1.124 187 I CB 2.098 40.111 38.000 0.022 0.000 1.289 187 I HN 0.542 nan 8.210 nan 0.000 0.441 188 S N 6.066 121.706 115.700 -0.101 0.000 2.415 188 S HA 0.629 5.118 4.470 0.032 0.000 0.313 188 S C -0.044 174.574 174.600 0.030 0.000 1.067 188 S CA -0.576 57.576 58.200 -0.081 0.000 1.099 188 S CB 0.185 63.205 63.200 -0.300 0.000 0.991 188 S HN 0.634 nan 8.310 nan 0.000 0.491 189 A N 4.111 126.994 122.820 0.104 0.000 2.316 189 A HA 0.753 5.092 4.320 0.032 0.000 0.284 189 A C 0.889 178.595 177.584 0.203 0.000 1.115 189 A CA -0.254 51.860 52.037 0.128 0.000 0.812 189 A CB 0.272 19.331 19.000 0.098 0.000 1.064 189 A HN 0.907 nan 8.150 nan 0.000 0.489 190 G N 0.528 109.420 108.800 0.153 0.000 2.621 190 G HA2 0.508 4.487 3.960 0.032 0.000 0.271 190 G HA3 0.508 4.487 3.960 0.032 0.000 0.271 190 G C -2.497 172.473 174.900 0.118 0.000 1.236 190 G CA -1.166 44.022 45.100 0.146 0.000 0.958 190 G HN 0.593 nan 8.290 nan 0.000 0.512 191 P HA 0.256 nan 4.420 nan 0.000 0.267 191 P C -0.640 176.743 177.300 0.139 0.000 1.205 191 P CA 0.429 63.569 63.100 0.065 0.000 0.765 191 P CB 0.761 32.389 31.700 -0.120 0.000 0.828 192 I N 2.130 122.854 120.570 0.256 0.000 2.619 192 I HA 0.340 4.529 4.170 0.032 0.000 0.292 192 I C 0.606 176.845 176.117 0.203 0.000 1.100 192 I CA -1.091 60.321 61.300 0.186 0.000 1.043 192 I CB 2.801 40.851 38.000 0.083 0.000 1.239 192 I HN 0.151 nan 8.210 nan 0.000 0.420 193 R N 4.155 124.771 120.500 0.194 0.000 2.345 193 R HA 0.277 4.636 4.340 0.032 0.000 0.331 193 R C -0.368 175.908 176.300 -0.040 0.000 1.067 193 R CA 0.315 56.474 56.100 0.098 0.000 0.962 193 R CB 0.258 30.644 30.300 0.143 0.000 0.987 193 R HN 0.820 nan 8.270 nan 0.000 0.451 194 T N -0.068 114.388 114.554 -0.162 0.000 2.831 194 T HA 0.232 4.601 4.350 0.032 0.000 0.287 194 T C 1.192 175.802 174.700 -0.150 0.000 1.070 194 T CA -1.150 60.876 62.100 -0.123 0.000 1.010 194 T CB 0.930 69.732 68.868 -0.110 0.000 1.264 194 T HN 0.197 nan 8.240 nan 0.000 0.532 195 L N 0.682 121.847 121.223 -0.096 0.000 1.989 195 L HA -0.038 4.321 4.340 0.032 0.000 0.211 195 L C 3.134 179.941 176.870 -0.106 0.000 1.071 195 L CA 2.671 57.463 54.840 -0.080 0.000 0.749 195 L CB -1.783 40.252 42.059 -0.040 0.000 0.890 195 L HN 1.005 nan 8.230 nan 0.000 0.431 196 A N -0.411 122.348 122.820 -0.102 0.000 1.978 196 A HA -0.160 4.179 4.320 0.032 0.000 0.220 196 A C 2.474 179.935 177.584 -0.206 0.000 1.170 196 A CA 1.692 53.667 52.037 -0.103 0.000 0.636 196 A CB -0.566 18.395 19.000 -0.065 0.000 0.810 196 A HN 0.466 nan 8.150 nan 0.000 0.448 197 A N 0.531 123.130 122.820 -0.369 0.000 1.978 197 A HA -0.118 4.221 4.320 0.032 0.000 0.220 197 A C 2.416 179.644 177.584 -0.594 0.000 1.170 197 A CA 2.208 53.794 52.037 -0.751 0.000 0.636 197 A CB -1.034 17.104 19.000 -1.437 0.000 0.810 197 A HN 1.111 nan 8.150 nan 0.000 0.448 198 S N -0.602 114.893 115.700 -0.341 0.000 2.465 198 S HA 0.015 4.504 4.470 0.032 0.000 0.241 198 S C 1.716 176.269 174.600 -0.079 0.000 1.000 198 S CA 1.167 59.276 58.200 -0.152 0.000 0.964 198 S CB -0.804 62.344 63.200 -0.087 0.000 0.763 198 S HN 0.685 nan 8.310 nan 0.000 0.512 199 G N 0.646 109.389 108.800 -0.095 0.000 2.712 199 G HA2 0.288 4.267 3.960 0.032 0.000 0.212 199 G HA3 0.288 4.267 3.960 0.032 0.000 0.212 199 G C 0.426 175.314 174.900 -0.021 0.000 1.142 199 G CA -0.268 44.803 45.100 -0.048 0.000 0.789 199 G HN 0.560 nan 8.290 nan 0.000 0.535 200 I N 1.343 121.911 120.570 -0.003 0.000 2.352 200 I HA 0.159 4.348 4.170 0.032 0.000 0.290 200 I C 0.510 176.701 176.117 0.122 0.000 1.036 200 I CA -0.647 60.704 61.300 0.085 0.000 1.336 200 I CB 1.383 39.491 38.000 0.179 0.000 1.407 200 I HN -0.138 nan 8.210 nan 0.000 0.497 201 K N 6.329 126.787 120.400 0.097 0.000 2.484 201 K HA -0.077 4.262 4.320 0.032 0.000 0.280 201 K C -0.118 176.545 176.600 0.105 0.000 1.013 201 K CA 0.519 56.858 56.287 0.087 0.000 1.029 201 K CB 0.316 32.855 32.500 0.066 0.000 0.902 201 K HN 0.634 nan 8.250 nan 0.000 0.481 202 D N 3.024 123.480 120.400 0.094 0.000 2.981 202 D HA -0.245 4.414 4.640 0.032 0.000 0.223 202 D C 0.499 176.847 176.300 0.080 0.000 1.151 202 D CA 0.825 54.868 54.000 0.072 0.000 0.827 202 D CB -1.550 39.275 40.800 0.041 0.000 1.101 202 D HN 0.649 nan 8.370 nan 0.000 0.426 203 F N 0.699 120.650 119.950 0.001 0.000 2.161 203 F HA -0.222 4.323 4.527 0.030 0.000 0.300 203 F C 2.632 178.425 175.800 -0.013 0.000 1.089 203 F CA 2.935 60.927 58.000 -0.013 0.000 1.282 203 F CB -0.061 38.925 39.000 -0.023 0.000 1.010 203 F HN 0.184 nan 8.300 nan 0.000 0.485 204 R N 0.737 121.245 120.500 0.013 0.000 2.120 204 R HA -0.143 4.216 4.340 0.032 0.000 0.234 204 R C 2.124 178.344 176.300 -0.133 0.000 1.123 204 R CA 1.897 57.959 56.100 -0.063 0.000 0.975 204 R CB -1.341 28.981 30.300 0.037 0.000 0.866 204 R HN 0.444 nan 8.270 nan 0.000 0.446 205 K N -0.502 119.838 120.400 -0.100 0.000 2.062 205 K HA 0.069 4.408 4.320 0.032 0.000 0.205 205 K C 2.425 178.955 176.600 -0.116 0.000 1.051 205 K CA 1.568 57.809 56.287 -0.076 0.000 0.941 205 K CB -0.113 32.361 32.500 -0.043 0.000 0.719 205 K HN 0.387 nan 8.250 nan 0.000 0.440 206 M N 0.455 119.926 119.600 -0.215 0.000 2.117 206 M HA -0.189 4.310 4.480 0.032 0.000 0.262 206 M C 2.208 178.328 176.300 -0.300 0.000 1.065 206 M CA 1.215 56.368 55.300 -0.244 0.000 1.114 206 M CB -0.264 32.129 32.600 -0.346 0.000 1.361 206 M HN 0.095 nan 8.290 nan 0.000 0.408 207 L N 0.502 121.442 121.223 -0.473 0.000 2.017 207 L HA -0.092 4.267 4.340 0.032 0.000 0.208 207 L C 2.594 179.361 176.870 -0.172 0.000 1.073 207 L CA 2.061 56.676 54.840 -0.376 0.000 0.745 207 L CB -0.741 41.073 42.059 -0.408 0.000 0.894 207 L HN 0.205 nan 8.230 nan 0.000 0.432 208 A N -1.714 121.040 122.820 -0.111 0.000 1.902 208 A HA -0.277 4.062 4.320 0.032 0.000 0.217 208 A C 2.387 179.973 177.584 0.003 0.000 1.181 208 A CA 1.702 53.716 52.037 -0.039 0.000 0.623 208 A CB -1.078 17.913 19.000 -0.016 0.000 0.818 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 H N -0.614 118.413 119.070 -0.071 0.000 2.321 209 H HA -0.181 4.402 4.556 0.045 0.000 0.300 209 H C 2.142 177.480 175.328 0.015 0.000 1.087 209 H CA 2.112 58.150 56.048 -0.017 0.000 1.319 209 H CB -0.194 29.562 29.762 -0.010 0.000 1.379 209 H HN 0.483 nan 8.280 nan 0.000 0.501 210 C N 0.973 120.196 119.300 -0.128 0.000 2.413 210 C HA -0.100 4.379 4.460 0.032 0.000 0.277 210 C C 2.724 177.665 174.990 -0.081 0.000 1.265 210 C CA 1.159 60.062 59.018 -0.192 0.000 1.752 210 C CB -0.862 26.663 27.740 -0.359 0.000 1.998 210 C HN 0.683 nan 8.230 nan 0.000 0.489 211 E N 0.594 120.747 120.200 -0.078 0.000 2.110 211 E HA -0.183 4.186 4.350 0.032 0.000 0.193 211 E C 2.174 178.753 176.600 -0.035 0.000 0.988 211 E CA 1.299 57.674 56.400 -0.042 0.000 0.804 211 E CB -0.099 29.579 29.700 -0.037 0.000 0.745 211 E HN 0.649 nan 8.360 nan 0.000 0.458 212 A N 0.351 123.136 122.820 -0.058 0.000 1.970 212 A HA -0.067 4.272 4.320 0.032 0.000 0.216 212 A C 2.141 179.687 177.584 -0.064 0.000 1.170 212 A CA 1.287 53.292 52.037 -0.053 0.000 0.645 212 A CB -0.061 18.911 19.000 -0.046 0.000 0.816 212 A HN 0.288 nan 8.150 nan 0.000 0.447 213 V N -3.786 116.070 119.914 -0.097 0.000 3.643 213 V HA 0.186 4.325 4.120 0.032 0.000 0.280 213 V C 0.603 176.693 176.094 -0.006 0.000 1.351 213 V CA 0.397 62.650 62.300 -0.079 0.000 1.073 213 V CB -0.791 30.927 31.823 -0.174 0.000 0.863 213 V HN 0.181 nan 8.190 nan 0.000 0.436 214 T N 3.723 118.323 114.554 0.076 0.000 2.888 214 T HA 0.221 4.590 4.350 0.032 0.000 0.301 214 T C -1.404 173.313 174.700 0.030 0.000 1.001 214 T CA -0.031 62.135 62.100 0.110 0.000 1.147 214 T CB 1.265 70.210 68.868 0.127 0.000 0.931 214 T HN 0.275 nan 8.240 nan 0.000 0.541 215 P HA -0.136 nan 4.420 nan 0.000 0.216 215 P C 1.466 178.767 177.300 0.001 0.000 1.157 215 P CA 1.087 64.183 63.100 -0.007 0.000 0.880 215 P CB -0.177 31.514 31.700 -0.015 0.000 0.791 216 I N -5.307 115.271 120.570 0.013 0.000 3.444 216 I HA 0.131 4.320 4.170 0.032 0.000 0.287 216 I C 0.001 176.124 176.117 0.009 0.000 1.302 216 I CA 0.218 61.525 61.300 0.011 0.000 1.368 216 I CB -0.498 37.511 38.000 0.016 0.000 1.048 216 I HN -0.187 nan 8.210 nan 0.000 0.487 217 R N 2.091 122.596 120.500 0.010 0.000 3.525 217 R HA -0.183 4.176 4.340 0.032 0.000 0.276 217 R C -0.449 175.854 176.300 0.004 0.000 1.116 217 R CA 1.227 57.329 56.100 0.004 0.000 0.745 217 R CB -2.116 28.183 30.300 -0.001 0.000 1.185 217 R HN 0.892 nan 8.270 nan 0.000 0.454 218 R N -3.043 117.463 120.500 0.009 0.000 2.690 218 R HA 0.427 4.786 4.340 0.032 0.000 0.269 218 R C -0.580 175.725 176.300 0.009 0.000 1.037 218 R CA -0.561 55.543 56.100 0.006 0.000 0.877 218 R CB 0.725 31.031 30.300 0.010 0.000 1.255 218 R HN 0.002 nan 8.270 nan 0.000 0.467 219 T N -0.855 113.700 114.554 0.002 0.000 2.874 219 T HA 0.490 4.859 4.350 0.032 0.000 0.281 219 T C 0.909 175.621 174.700 0.020 0.000 0.994 219 T CA -0.437 61.663 62.100 0.001 0.000 1.015 219 T CB 1.289 70.147 68.868 -0.016 0.000 1.028 219 T HN 0.707 nan 8.240 nan 0.000 0.523 220 V N -0.159 119.773 119.914 0.031 0.000 3.133 220 V HA 0.715 4.854 4.120 0.032 0.000 0.305 220 V C 0.498 176.618 176.094 0.043 0.000 1.084 220 V CA -0.517 61.807 62.300 0.041 0.000 1.089 220 V CB 0.481 32.336 31.823 0.052 0.000 1.073 220 V HN 1.283 nan 8.190 nan 0.000 0.477 221 T N -0.039 114.542 114.554 0.044 0.000 2.949 221 T HA 0.549 4.918 4.350 0.032 0.000 0.287 221 T C 1.095 175.826 174.700 0.051 0.000 1.034 221 T CA -0.127 62.001 62.100 0.046 0.000 1.018 221 T CB 1.466 70.359 68.868 0.041 0.000 1.135 221 T HN 1.087 nan 8.240 nan 0.000 0.532 222 I N -1.699 118.904 120.570 0.055 0.000 2.756 222 I HA 0.017 4.206 4.170 0.032 0.000 0.262 222 I C 1.740 177.889 176.117 0.053 0.000 1.225 222 I CA 1.085 62.420 61.300 0.059 0.000 1.472 222 I CB -0.567 37.478 38.000 0.074 0.000 1.094 222 I HN 0.506 nan 8.210 nan 0.000 0.454 223 E N 1.810 122.039 120.200 0.048 0.000 2.072 223 E HA -0.158 4.211 4.350 0.032 0.000 0.190 223 E C 1.800 178.429 176.600 0.047 0.000 0.982 223 E CA 1.345 57.770 56.400 0.041 0.000 0.803 223 E CB -0.197 29.525 29.700 0.036 0.000 0.755 223 E HN 0.504 nan 8.360 nan 0.000 0.453 224 D N -0.128 120.301 120.400 0.048 0.000 2.104 224 D HA -0.132 4.527 4.640 0.032 0.000 0.194 224 D C 1.985 178.321 176.300 0.060 0.000 0.994 224 D CA 1.052 55.081 54.000 0.050 0.000 0.830 224 D CB -0.212 40.615 40.800 0.046 0.000 0.959 224 D HN 0.040 nan 8.370 nan 0.000 0.452 225 V N 0.993 120.944 119.914 0.062 0.000 2.358 225 V HA -0.130 4.009 4.120 0.032 0.000 0.246 225 V C 2.576 178.716 176.094 0.076 0.000 1.047 225 V CA 1.933 64.274 62.300 0.069 0.000 1.035 225 V CB -1.004 30.858 31.823 0.064 0.000 0.658 225 V HN 0.224 nan 8.190 nan 0.000 0.452 226 G N 0.370 109.210 108.800 0.067 0.000 2.440 226 G HA2 -0.288 3.691 3.960 0.032 0.000 0.218 226 G HA3 -0.288 3.691 3.960 0.032 0.000 0.218 226 G C 1.446 176.405 174.900 0.097 0.000 1.154 226 G CA 1.012 46.153 45.100 0.068 0.000 0.767 226 G HN 0.508 nan 8.290 nan 0.000 0.552 227 N N 0.776 119.536 118.700 0.100 0.000 2.120 227 N HA -0.071 4.688 4.740 0.032 0.000 0.188 227 N C 2.537 178.163 175.510 0.193 0.000 1.024 227 N CA 1.289 54.426 53.050 0.145 0.000 0.852 227 N CB -0.367 38.185 38.487 0.108 0.000 1.003 227 N HN 0.219 nan 8.380 nan 0.000 0.424 228 S N 0.738 116.528 115.700 0.150 0.000 2.368 228 S HA -0.009 4.480 4.470 0.032 0.000 0.224 228 S C 2.085 176.819 174.600 0.224 0.000 1.029 228 S CA 0.983 59.292 58.200 0.183 0.000 0.988 228 S CB -0.217 63.059 63.200 0.126 0.000 0.838 228 S HN 0.490 nan 8.310 nan 0.000 0.462 229 A N 1.690 124.606 122.820 0.160 0.000 1.902 229 A HA 0.074 4.413 4.320 0.032 0.000 0.217 229 A C 2.360 180.039 177.584 0.158 0.000 1.181 229 A CA 1.750 53.866 52.037 0.131 0.000 0.623 229 A CB -1.143 17.917 19.000 0.099 0.000 0.818 229 A HN 0.509 nan 8.150 nan 0.000 0.443 230 A N -0.923 122.023 122.820 0.211 0.000 1.883 230 A HA -0.108 4.231 4.320 0.032 0.000 0.217 230 A C 2.113 179.952 177.584 0.425 0.000 1.186 230 A CA 1.664 53.873 52.037 0.286 0.000 0.624 230 A CB -0.838 18.334 19.000 0.286 0.000 0.822 230 A HN 0.804 nan 8.150 nan 0.000 0.444 231 F N 0.499 120.595 119.950 0.242 0.000 2.095 231 F HA -0.169 4.376 4.527 0.031 0.000 0.298 231 F C 1.820 177.617 175.800 -0.004 0.000 1.104 231 F CA 1.906 59.907 58.000 0.001 0.000 1.232 231 F CB -0.185 38.764 39.000 -0.085 0.000 0.987 231 F HN 0.135 nan 8.300 nan 0.000 0.475 232 L N -0.580 120.549 121.223 -0.157 0.000 2.362 232 L HA -0.211 4.148 4.340 0.032 0.000 0.219 232 L C 1.916 178.664 176.870 -0.203 0.000 1.134 232 L CA 0.484 55.151 54.840 -0.288 0.000 0.807 232 L CB -0.581 41.446 42.059 -0.053 0.000 0.927 232 L HN 0.340 nan 8.230 nan 0.000 0.447 233 C N -1.084 118.164 119.300 -0.087 0.000 2.791 233 C HA 0.127 4.606 4.460 0.032 0.000 0.270 233 C C 1.684 176.647 174.990 -0.046 0.000 1.257 233 C CA -0.378 58.609 59.018 -0.051 0.000 1.699 233 C CB -0.819 26.930 27.740 0.016 0.000 1.904 233 C HN 0.523 nan 8.230 nan 0.000 0.603 234 S N 0.351 116.013 115.700 -0.064 0.000 2.713 234 S HA 0.284 4.773 4.470 0.032 0.000 0.283 234 S C 0.347 174.872 174.600 -0.126 0.000 1.161 234 S CA -0.182 58.012 58.200 -0.010 0.000 0.999 234 S CB 0.767 64.067 63.200 0.166 0.000 1.039 234 S HN 0.254 nan 8.310 nan 0.000 0.548 235 D N 0.613 120.973 120.400 -0.066 0.000 2.350 235 D HA 0.037 4.696 4.640 0.032 0.000 0.216 235 D C 1.583 177.811 176.300 -0.121 0.000 0.968 235 D CA 0.512 54.459 54.000 -0.089 0.000 0.894 235 D CB -0.315 40.459 40.800 -0.044 0.000 0.909 235 D HN 0.489 nan 8.370 nan 0.000 0.520 236 L N 0.546 121.673 121.223 -0.160 0.000 2.275 236 L HA -0.090 4.269 4.340 0.032 0.000 0.215 236 L C 1.623 178.368 176.870 -0.208 0.000 1.119 236 L CA 0.915 55.673 54.840 -0.136 0.000 0.790 236 L CB -0.264 41.723 42.059 -0.121 0.000 0.919 236 L HN 0.010 nan 8.230 nan 0.000 0.443 237 S N -1.210 114.193 115.700 -0.495 0.000 2.561 237 S HA 0.329 4.818 4.470 0.032 0.000 0.245 237 S C 1.552 175.994 174.600 -0.263 0.000 1.001 237 S CA 0.084 57.960 58.200 -0.541 0.000 1.002 237 S CB 0.608 63.184 63.200 -1.039 0.000 0.805 237 S HN 0.210 nan 8.310 nan 0.000 0.458 238 A N 1.570 124.287 122.820 -0.171 0.000 2.084 238 A HA 0.141 4.480 4.320 0.032 0.000 0.221 238 A C 1.997 179.530 177.584 -0.086 0.000 1.161 238 A CA 1.383 53.350 52.037 -0.115 0.000 0.653 238 A CB -1.073 17.877 19.000 -0.083 0.000 0.802 238 A HN 0.732 nan 8.150 nan 0.000 0.457 239 G N -1.147 107.613 108.800 -0.068 0.000 3.141 239 G HA2 0.410 4.389 3.960 0.032 0.000 0.218 239 G HA3 0.410 4.389 3.960 0.032 0.000 0.218 239 G C 0.260 175.137 174.900 -0.037 0.000 1.170 239 G CA -0.135 44.940 45.100 -0.042 0.000 0.769 239 G HN 0.407 nan 8.290 nan 0.000 0.546 240 I N 0.867 121.401 120.570 -0.060 0.000 2.382 240 I HA 0.480 4.669 4.170 0.032 0.000 0.286 240 I C -0.615 175.467 176.117 -0.060 0.000 1.002 240 I CA -0.472 60.801 61.300 -0.046 0.000 1.135 240 I CB 2.055 40.032 38.000 -0.039 0.000 1.288 240 I HN -0.048 nan 8.210 nan 0.000 0.448 241 S N 3.364 119.039 115.700 -0.042 0.000 2.537 241 S HA 0.667 5.156 4.470 0.032 0.000 0.270 241 S C 0.353 174.936 174.600 -0.028 0.000 1.142 241 S CA 0.310 58.484 58.200 -0.043 0.000 0.870 241 S CB 1.768 64.936 63.200 -0.053 0.000 1.112 241 S HN 1.085 nan 8.310 nan 0.000 0.466 242 G N 2.008 110.797 108.800 -0.019 0.000 2.155 242 G HA2 -0.213 3.766 3.960 0.032 0.000 0.257 242 G HA3 -0.213 3.766 3.960 0.032 0.000 0.257 242 G C -0.184 174.717 174.900 0.001 0.000 0.983 242 G CA 0.825 45.920 45.100 -0.009 0.000 0.676 242 G HN 0.794 nan 8.290 nan 0.000 0.528 243 E N -0.467 119.734 120.200 0.003 0.000 2.242 243 E HA 0.624 4.993 4.350 0.032 0.000 0.275 243 E C -0.080 176.521 176.600 0.000 0.000 1.002 243 E CA -0.659 55.746 56.400 0.009 0.000 0.841 243 E CB 1.655 31.364 29.700 0.016 0.000 1.109 243 E HN 0.259 nan 8.360 nan 0.000 0.394 244 V N 4.800 124.706 119.914 -0.013 0.000 2.313 244 V HA 0.277 4.416 4.120 0.032 0.000 0.278 244 V C -0.639 175.387 176.094 -0.113 0.000 1.017 244 V CA -0.821 61.433 62.300 -0.078 0.000 0.823 244 V CB 1.323 33.081 31.823 -0.107 0.000 1.010 244 V HN 0.521 nan 8.190 nan 0.000 0.443 245 V N 5.232 125.096 119.914 -0.083 0.000 2.406 245 V HA 0.325 4.464 4.120 0.032 0.000 0.272 245 V C 0.253 176.293 176.094 -0.091 0.000 1.043 245 V CA -0.675 61.613 62.300 -0.020 0.000 0.915 245 V CB 0.803 32.656 31.823 0.051 0.000 0.988 245 V HN 0.748 nan 8.190 nan 0.000 0.466 246 H N 3.911 123.005 119.070 0.038 0.000 2.800 246 H HA 0.269 4.843 4.556 0.030 0.000 0.291 246 H C -0.506 174.851 175.328 0.048 0.000 1.076 246 H CA -0.193 55.880 56.048 0.041 0.000 1.452 246 H CB 1.556 31.338 29.762 0.033 0.000 1.461 246 H HN 0.398 nan 8.280 nan 0.000 0.488 247 V N 4.842 124.832 119.914 0.127 0.000 2.233 247 V HA 0.012 4.151 4.120 0.032 0.000 0.261 247 V C 0.188 176.349 176.094 0.112 0.000 1.076 247 V CA -0.399 61.963 62.300 0.103 0.000 1.001 247 V CB 0.361 32.231 31.823 0.078 0.000 1.206 247 V HN 0.801 nan 8.190 nan 0.000 0.468 248 D N 1.056 121.537 120.400 0.134 0.000 2.636 248 D HA 0.194 4.853 4.640 0.032 0.000 0.270 248 D C 1.263 177.639 176.300 0.128 0.000 1.430 248 D CA 0.266 54.346 54.000 0.134 0.000 0.796 248 D CB 0.578 41.487 40.800 0.182 0.000 1.117 248 D HN 0.535 nan 8.370 nan 0.000 0.480 249 G N 0.246 109.103 108.800 0.096 0.000 2.168 249 G HA2 -0.095 3.884 3.960 0.032 0.000 0.257 249 G HA3 -0.095 3.884 3.960 0.032 0.000 0.257 249 G C 1.232 176.176 174.900 0.073 0.000 0.997 249 G CA 0.659 45.803 45.100 0.074 0.000 0.708 249 G HN 1.481 nan 8.290 nan 0.000 0.520 250 G N -1.612 107.236 108.800 0.080 0.000 2.175 250 G HA2 -0.183 3.796 3.960 0.032 0.000 0.244 250 G HA3 -0.183 3.796 3.960 0.032 0.000 0.244 250 G C 1.008 175.925 174.900 0.029 0.000 0.982 250 G CA 1.064 46.184 45.100 0.033 0.000 0.641 250 G HN 1.571 nan 8.290 nan 0.000 0.527 251 F N 2.821 122.751 119.950 -0.033 0.000 2.091 251 F HA -0.148 4.394 4.527 0.025 0.000 0.299 251 F C 2.678 178.442 175.800 -0.059 0.000 1.103 251 F CA 2.928 60.902 58.000 -0.043 0.000 1.228 251 F CB -0.260 38.726 39.000 -0.023 0.000 0.984 251 F HN 0.497 nan 8.300 nan 0.000 0.477 252 S N 0.454 116.138 115.700 -0.025 0.000 2.481 252 S HA -0.133 4.356 4.470 0.032 0.000 0.231 252 S C 1.548 175.998 174.600 -0.250 0.000 0.996 252 S CA 0.919 59.020 58.200 -0.165 0.000 0.942 252 S CB -1.181 61.966 63.200 -0.088 0.000 0.768 252 S HN 0.518 nan 8.310 nan 0.000 0.520 253 I N -0.439 120.001 120.570 -0.217 0.000 3.875 253 I HA 0.617 4.806 4.170 0.032 0.000 0.329 253 I C 0.534 176.546 176.117 -0.175 0.000 1.295 253 I CA -1.046 60.144 61.300 -0.183 0.000 1.129 253 I CB -0.391 37.524 38.000 -0.142 0.000 1.008 253 I HN 0.314 nan 8.210 nan 0.000 0.413 254 A N 0.973 123.651 122.820 -0.236 0.000 2.354 254 A HA 0.971 5.310 4.320 0.032 0.000 0.321 254 A C -0.456 176.981 177.584 -0.245 0.000 1.125 254 A CA -0.111 51.799 52.037 -0.211 0.000 0.799 254 A CB 1.173 20.050 19.000 -0.204 0.000 1.293 254 A HN 0.518 nan 8.150 nan 0.000 0.452 255 A N 0.754 123.473 122.820 -0.168 0.000 2.486 255 A HA 0.664 5.003 4.320 0.032 0.000 0.300 255 A C 0.086 177.615 177.584 -0.092 0.000 1.048 255 A CA -0.126 51.827 52.037 -0.139 0.000 0.696 255 A CB 0.433 19.371 19.000 -0.104 0.000 1.278 255 A HN 1.657 nan 8.150 nan 0.000 0.405 256 M N 0.652 120.213 119.600 -0.064 0.000 2.818 256 M HA -0.240 4.259 4.480 0.032 0.000 0.194 256 M C 0.718 176.998 176.300 -0.033 0.000 0.586 256 M CA 1.002 56.283 55.300 -0.031 0.000 0.664 256 M CB -1.953 30.631 32.600 -0.026 0.000 2.418 256 M HN 0.938 nan 8.290 nan 0.000 0.517 257 N N 0.467 119.134 118.700 -0.055 0.000 2.443 257 N HA -0.082 4.677 4.740 0.032 0.000 0.184 257 N C 0.510 176.005 175.510 -0.025 0.000 1.037 257 N CA 0.504 53.523 53.050 -0.052 0.000 0.896 257 N CB 0.150 38.590 38.487 -0.079 0.000 0.959 257 N HN 0.492 nan 8.380 nan 0.000 0.442 258 E N 0.000 120.199 120.200 -0.001 0.000 2.725 258 E HA 0.000 4.369 4.350 0.032 0.000 0.291 258 E CA 0.000 56.416 56.400 0.026 0.000 0.976 258 E CB 0.000 29.743 29.700 0.072 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440