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 3b2v_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 2 I N 1.256 121.797 120.570 -0.047 0.000 2.900 2 I HA 0.185 4.355 4.170 0.000 0.000 0.331 2 I C -0.759 175.341 176.117 -0.028 0.000 1.427 2 I CA -0.549 60.732 61.300 -0.031 0.000 0.836 2 I CB 1.589 39.569 38.000 -0.034 0.000 2.115 2 I HN 0.418 nan 8.210 nan 0.000 0.578 3 V N 3.639 123.539 119.914 -0.024 0.000 2.996 3 V HA -0.184 3.936 4.120 0.000 0.000 0.289 3 V C 0.853 176.947 176.094 0.000 0.000 1.171 3 V CA 0.796 63.088 62.300 -0.014 0.000 1.298 3 V CB -0.815 31.008 31.823 -0.000 0.000 0.803 3 V HN 0.389 nan 8.190 nan 0.000 0.448 4 M N 4.973 124.568 119.600 -0.008 0.000 2.162 4 M HA 0.268 4.748 4.480 0.000 0.000 0.356 4 M C 0.458 176.777 176.300 0.033 0.000 1.303 4 M CA 0.251 55.554 55.300 0.005 0.000 1.116 4 M CB 0.514 33.103 32.600 -0.018 0.000 1.632 4 M HN 0.664 nan 8.290 nan 0.000 0.469 5 T N 2.635 117.220 114.554 0.053 0.000 3.390 5 T HA 0.257 4.607 4.350 0.000 0.000 0.315 5 T C 0.332 175.090 174.700 0.097 0.000 1.799 5 T CA -0.469 61.673 62.100 0.071 0.000 1.553 5 T CB 0.000 68.908 68.868 0.066 0.000 1.002 5 T HN 0.555 nan 8.240 nan 0.000 0.715 6 Q N 2.234 122.098 119.800 0.106 0.000 2.333 6 Q HA 0.236 4.576 4.340 0.000 0.000 0.299 6 Q C 0.179 176.268 176.000 0.148 0.000 1.067 6 Q CA 0.249 56.141 55.803 0.149 0.000 0.943 6 Q CB 0.398 29.235 28.738 0.166 0.000 1.233 6 Q HN 0.667 nan 8.270 nan 0.000 0.401 7 S N 3.928 119.730 115.700 0.171 0.000 2.546 7 S HA 0.738 5.209 4.470 0.000 0.000 0.272 7 S C -2.913 171.773 174.600 0.143 0.000 1.140 7 S CA -1.325 56.957 58.200 0.137 0.000 0.920 7 S CB 2.436 65.704 63.200 0.114 0.000 1.083 7 S HN 0.489 nan 8.310 nan 0.000 0.476 8 P HA 0.520 nan 4.420 nan 0.000 0.222 8 P C 0.771 178.127 177.300 0.094 0.000 1.721 8 P CA 0.130 63.287 63.100 0.095 0.000 1.294 8 P CB 0.837 32.584 31.700 0.078 0.000 1.450 9 A N 4.115 126.992 122.820 0.096 0.000 1.353 9 A HA -0.276 4.044 4.320 0.000 0.000 0.256 9 A C 0.726 178.360 177.584 0.084 0.000 2.210 9 A CA 2.776 54.864 52.037 0.086 0.000 1.095 9 A CB -2.891 16.153 19.000 0.075 0.000 1.468 9 A HN 0.603 nan 8.150 nan 0.000 0.721 10 T N -3.364 111.242 114.554 0.086 0.000 2.971 10 T HA 0.612 4.962 4.350 0.000 0.000 0.304 10 T C -0.899 173.857 174.700 0.092 0.000 1.038 10 T CA 0.311 62.465 62.100 0.090 0.000 1.007 10 T CB 1.803 70.720 68.868 0.081 0.000 1.055 10 T HN 1.597 nan 8.240 nan 0.000 0.451 11 L N 2.918 124.205 121.223 0.107 0.000 2.568 11 L HA 0.587 4.928 4.340 0.000 0.000 0.262 11 L C -0.290 176.648 176.870 0.114 0.000 0.980 11 L CA -0.292 54.608 54.840 0.100 0.000 0.882 11 L CB 1.602 43.719 42.059 0.096 0.000 1.198 11 L HN 0.903 nan 8.230 nan 0.000 0.425 12 S N 5.088 120.849 115.700 0.102 0.000 2.457 12 S HA 0.876 5.346 4.470 0.000 0.000 0.289 12 S C -0.308 174.343 174.600 0.084 0.000 1.163 12 S CA -0.583 57.684 58.200 0.111 0.000 1.078 12 S CB 0.965 64.237 63.200 0.120 0.000 0.987 12 S HN 0.600 nan 8.310 nan 0.000 0.482 13 L N 1.931 123.203 121.223 0.081 0.000 2.194 13 L HA 0.781 5.121 4.340 0.000 0.000 0.248 13 L C -0.356 176.538 176.870 0.040 0.000 1.071 13 L CA -1.007 53.863 54.840 0.051 0.000 0.901 13 L CB 2.242 44.322 42.059 0.035 0.000 1.497 13 L HN 0.906 nan 8.230 nan 0.000 0.442 14 S N -1.244 114.466 115.700 0.017 0.000 2.540 14 S HA 0.631 5.101 4.470 0.000 0.000 0.275 14 S C -2.889 171.703 174.600 -0.013 0.000 1.123 14 S CA -1.392 56.809 58.200 0.000 0.000 0.907 14 S CB 1.497 64.692 63.200 -0.007 0.000 1.081 14 S HN 0.278 nan 8.310 nan 0.000 0.476 15 P HA -0.037 nan 4.420 nan 0.000 0.275 15 P C 1.313 178.591 177.300 -0.037 0.000 1.181 15 P CA 2.043 65.126 63.100 -0.029 0.000 0.771 15 P CB -0.129 31.552 31.700 -0.033 0.000 0.762 16 G N -0.612 108.160 108.800 -0.047 0.000 2.362 16 G HA2 -0.277 3.684 3.960 0.000 0.000 0.308 16 G HA3 -0.277 3.684 3.960 0.000 0.000 0.308 16 G C 0.409 175.275 174.900 -0.057 0.000 0.986 16 G CA 1.147 46.213 45.100 -0.057 0.000 0.739 16 G HN 0.985 nan 8.290 nan 0.000 0.517 17 E N -1.089 119.080 120.200 -0.051 0.000 2.248 17 E HA 0.867 5.217 4.350 0.000 0.000 0.272 17 E C 0.281 176.844 176.600 -0.061 0.000 1.008 17 E CA 0.217 56.589 56.400 -0.046 0.000 0.856 17 E CB 0.370 30.052 29.700 -0.029 0.000 1.120 17 E HN 1.542 nan 8.360 nan 0.000 0.397 18 R N 0.036 120.499 120.500 -0.061 0.000 2.347 18 R HA 0.669 5.009 4.340 0.000 0.000 0.304 18 R C 0.369 176.626 176.300 -0.070 0.000 1.072 18 R CA 0.170 56.224 56.100 -0.078 0.000 0.980 18 R CB 0.045 30.303 30.300 -0.070 0.000 0.986 18 R HN 1.582 nan 8.270 nan 0.000 0.448 19 A N 1.844 124.607 122.820 -0.096 0.000 2.276 19 A HA 0.659 4.979 4.320 0.000 0.000 0.316 19 A C -0.041 177.478 177.584 -0.109 0.000 1.229 19 A CA -0.396 51.590 52.037 -0.084 0.000 0.851 19 A CB 1.265 20.214 19.000 -0.084 0.000 1.165 19 A HN 0.719 nan 8.150 nan 0.000 0.513 20 T N 3.104 117.614 114.554 -0.073 0.000 2.847 20 T HA 0.577 4.927 4.350 0.000 0.000 0.291 20 T C -1.070 173.600 174.700 -0.050 0.000 0.998 20 T CA -0.117 61.936 62.100 -0.078 0.000 0.967 20 T CB -0.036 68.801 68.868 -0.052 0.000 0.954 20 T HN 0.438 nan 8.240 nan 0.000 0.441 21 L N 3.161 124.326 121.223 -0.098 0.000 2.309 21 L HA 0.877 5.217 4.340 0.000 0.000 0.261 21 L C -0.570 176.341 176.870 0.069 0.000 1.021 21 L CA -0.501 54.322 54.840 -0.029 0.000 0.823 21 L CB 2.354 44.334 42.059 -0.133 0.000 1.366 21 L HN 0.760 nan 8.230 nan 0.000 0.423 22 S N -0.859 115.055 115.700 0.356 0.000 2.586 22 S HA 0.435 4.905 4.470 0.000 0.000 0.296 22 S C -1.026 173.837 174.600 0.438 0.000 1.120 22 S CA -1.083 57.411 58.200 0.491 0.000 0.927 22 S CB 0.044 63.400 63.200 0.260 0.000 1.114 22 S HN 0.581 nan 8.310 nan 0.000 0.453 23 c N 1.747 120.588 118.600 0.401 0.000 2.443 23 c HA 0.982 5.552 4.570 0.000 0.000 0.369 23 c C 1.159 175.402 174.090 0.254 0.000 1.241 23 c CA -0.520 55.930 56.329 0.202 0.000 2.413 23 c CB -0.010 42.541 42.510 0.068 0.000 2.451 23 c HN 1.192 nan 8.230 nan 0.000 0.595 24 R N 0.644 121.252 120.500 0.179 0.000 2.360 24 R HA 0.741 5.082 4.340 0.000 0.000 0.318 24 R C -0.193 176.194 176.300 0.145 0.000 0.950 24 R CA 0.212 56.415 56.100 0.171 0.000 0.837 24 R CB 0.367 30.734 30.300 0.111 0.000 1.165 24 R HN 1.338 nan 8.270 nan 0.000 0.458 25 A N 1.624 124.561 122.820 0.193 0.000 2.409 25 A HA 0.427 4.748 4.320 0.000 0.000 0.262 25 A C 1.563 179.205 177.584 0.098 0.000 1.113 25 A CA 0.207 52.324 52.037 0.135 0.000 0.790 25 A CB 0.217 19.329 19.000 0.187 0.000 1.046 25 A HN 1.538 nan 8.150 nan 0.000 0.496 26 S N 2.109 117.844 115.700 0.059 0.000 2.402 26 S HA -0.172 4.298 4.470 0.000 0.000 0.233 26 S C 0.701 175.325 174.600 0.040 0.000 1.030 26 S CA 1.616 59.842 58.200 0.042 0.000 1.003 26 S CB -0.397 62.817 63.200 0.025 0.000 0.813 26 S HN 0.813 nan 8.310 nan 0.000 0.477 27 Q N 0.470 120.298 119.800 0.046 0.000 2.544 27 Q HA 0.532 4.873 4.340 0.000 0.000 0.291 27 Q C -0.921 175.124 176.000 0.075 0.000 1.068 27 Q CA -0.707 55.125 55.803 0.048 0.000 0.785 27 Q CB 1.752 30.509 28.738 0.032 0.000 1.481 27 Q HN 0.303 nan 8.270 nan 0.000 0.430 28 S N -0.260 115.486 115.700 0.077 0.000 2.509 28 S HA 0.085 4.556 4.470 0.000 0.000 0.287 28 S C 0.638 175.321 174.600 0.139 0.000 1.248 28 S CA -0.625 57.643 58.200 0.114 0.000 1.089 28 S CB -0.022 63.230 63.200 0.085 0.000 0.900 28 S HN 0.552 nan 8.310 nan 0.000 0.496 29 V N 2.455 122.489 119.914 0.200 0.000 3.292 29 V HA 0.226 4.346 4.120 0.000 0.000 0.372 29 V C 1.343 177.595 176.094 0.264 0.000 1.249 29 V CA -0.032 62.375 62.300 0.179 0.000 1.378 29 V CB -2.064 29.779 31.823 0.033 0.000 1.245 29 V HN 0.988 nan 8.190 nan 0.000 0.467 30 S N 1.645 117.482 115.700 0.228 0.000 4.152 30 S HA -0.397 4.073 4.470 0.000 0.000 0.538 30 S C 1.741 176.383 174.600 0.071 0.000 1.122 30 S CA 2.729 61.002 58.200 0.122 0.000 3.542 30 S CB -1.232 62.049 63.200 0.135 0.000 2.163 30 S HN 0.817 nan 8.310 nan 0.000 0.456 31 S N -1.194 114.357 115.700 -0.249 0.000 2.663 31 S HA 0.284 4.755 4.470 0.000 0.000 0.247 31 S C -0.359 174.087 174.600 -0.255 0.000 1.074 31 S CA -0.219 57.900 58.200 -0.135 0.000 0.955 31 S CB 0.192 63.267 63.200 -0.208 0.000 0.901 31 S HN 0.555 nan 8.310 nan 0.000 0.505 32 Y N 2.614 122.829 120.300 -0.140 0.000 2.736 32 Y HA 0.118 4.668 4.550 0.000 0.000 0.403 32 Y C -0.009 175.349 175.900 -0.903 0.000 1.421 32 Y CA 0.224 57.907 58.100 -0.696 0.000 1.925 32 Y CB -0.718 37.345 38.460 -0.662 0.000 1.356 32 Y HN 0.207 nan 8.280 nan 0.000 0.442 33 L N 1.964 122.875 121.223 -0.519 0.000 2.591 33 L HA 0.839 5.179 4.340 0.000 0.000 0.257 33 L C -1.358 175.513 176.870 0.001 0.000 0.935 33 L CA -0.582 54.016 54.840 -0.403 0.000 0.873 33 L CB 1.780 43.373 42.059 -0.777 0.000 1.397 33 L HN 0.451 nan 8.230 nan 0.000 0.414 34 A N 2.610 125.454 122.820 0.041 0.000 2.539 34 A HA 0.796 5.117 4.320 0.000 0.000 0.296 34 A C -2.399 175.217 177.584 0.053 0.000 1.073 34 A CA -0.404 51.759 52.037 0.210 0.000 0.700 34 A CB 1.245 20.496 19.000 0.417 0.000 1.296 34 A HN 0.642 nan 8.150 nan 0.000 0.405 35 W N -0.019 121.314 121.300 0.055 0.000 2.627 35 W HA 0.735 5.395 4.660 0.000 0.000 0.339 35 W C -0.852 175.659 176.519 -0.014 0.000 1.058 35 W CA 0.296 57.687 57.345 0.077 0.000 1.223 35 W CB 1.581 31.042 29.460 0.001 0.000 1.389 35 W HN 0.667 nan 8.180 nan 0.000 0.541 36 Y N 0.265 120.714 120.300 0.248 0.000 2.669 36 Y HA 0.412 4.962 4.550 0.000 0.000 0.335 36 Y C -0.604 175.391 175.900 0.158 0.000 1.116 36 Y CA -1.521 56.654 58.100 0.124 0.000 1.081 36 Y CB 2.226 40.682 38.460 -0.007 0.000 1.297 36 Y HN 0.308 nan 8.280 nan 0.000 0.484 37 Q N 1.012 120.926 119.800 0.190 0.000 2.483 37 Q HA 0.559 4.899 4.340 0.000 0.000 0.245 37 Q C -1.762 174.142 176.000 -0.161 0.000 0.902 37 Q CA -0.478 55.263 55.803 -0.103 0.000 0.767 37 Q CB 1.367 30.072 28.738 -0.055 0.000 1.341 37 Q HN 0.831 nan 8.270 nan 0.000 0.453 38 Q N 4.005 123.652 119.800 -0.255 0.000 2.360 38 Q HA 0.348 4.688 4.340 0.000 0.000 0.254 38 Q C -0.935 174.876 176.000 -0.315 0.000 0.975 38 Q CA -0.589 55.111 55.803 -0.172 0.000 0.912 38 Q CB 0.764 29.498 28.738 -0.005 0.000 1.212 38 Q HN 0.464 nan 8.270 nan 0.000 0.452 39 K N 4.057 124.304 120.400 -0.255 0.000 2.234 39 K HA 0.394 4.714 4.320 0.000 0.000 0.282 39 K C -2.468 174.026 176.600 -0.177 0.000 1.039 39 K CA -2.094 54.024 56.287 -0.281 0.000 0.928 39 K CB 1.372 33.764 32.500 -0.180 0.000 1.039 39 K HN 0.516 nan 8.250 nan 0.000 0.470 40 P HA -0.246 nan 4.420 nan 0.000 0.267 40 P C 0.943 178.220 177.300 -0.040 0.000 1.158 40 P CA 1.456 64.512 63.100 -0.072 0.000 0.756 40 P CB 0.254 31.946 31.700 -0.014 0.000 0.766 41 G N 1.845 110.632 108.800 -0.022 0.000 2.417 41 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 41 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 41 G C 0.230 175.122 174.900 -0.013 0.000 1.103 41 G CA 0.332 45.425 45.100 -0.011 0.000 0.647 41 G HN 0.643 nan 8.290 nan 0.000 0.512 42 Q N 0.154 119.940 119.800 -0.022 0.000 2.199 42 Q HA 0.805 5.146 4.340 0.000 0.000 0.205 42 Q C 0.301 176.288 176.000 -0.020 0.000 1.001 42 Q CA -0.192 55.599 55.803 -0.019 0.000 1.019 42 Q CB 1.722 30.446 28.738 -0.023 0.000 1.132 42 Q HN 1.241 nan 8.270 nan 0.000 0.530 43 A N -0.190 122.623 122.820 -0.013 0.000 2.806 43 A HA 0.631 4.952 4.320 0.000 0.000 0.310 43 A C -2.551 175.040 177.584 0.012 0.000 1.169 43 A CA -0.966 51.066 52.037 -0.008 0.000 0.621 43 A CB -0.645 18.351 19.000 -0.007 0.000 1.412 43 A HN 0.589 nan 8.150 nan 0.000 0.576 44 P HA 0.422 nan 4.420 nan 0.000 0.272 44 P C -0.658 176.739 177.300 0.161 0.000 1.239 44 P CA 0.079 63.244 63.100 0.108 0.000 0.807 44 P CB 0.229 31.969 31.700 0.066 0.000 0.951 45 R N 0.316 120.934 120.500 0.197 0.000 2.510 45 R HA 0.431 4.771 4.340 0.000 0.000 0.294 45 R C -1.010 175.215 176.300 -0.124 0.000 1.056 45 R CA -0.776 55.353 56.100 0.048 0.000 0.918 45 R CB 0.647 30.934 30.300 -0.022 0.000 1.187 45 R HN 0.420 nan 8.270 nan 0.000 0.437 46 L N 4.368 125.365 121.223 -0.377 0.000 2.395 46 L HA 0.398 4.738 4.340 0.000 0.000 0.269 46 L C -0.620 176.010 176.870 -0.401 0.000 1.133 46 L CA 0.269 54.558 54.840 -0.920 0.000 0.812 46 L CB 0.753 42.387 42.059 -0.708 0.000 1.125 46 L HN 0.849 nan 8.230 nan 0.000 0.452 47 L N 3.817 124.834 121.223 -0.345 0.000 2.567 47 L HA 0.428 4.768 4.340 0.000 0.000 0.228 47 L C -0.202 176.570 176.870 -0.163 0.000 1.046 47 L CA -0.141 54.554 54.840 -0.242 0.000 1.013 47 L CB 0.689 42.582 42.059 -0.277 0.000 1.944 47 L HN 0.503 nan 8.230 nan 0.000 0.510 48 I N -0.286 120.235 120.570 -0.082 0.000 2.722 48 I HA 0.274 4.444 4.170 0.000 0.000 0.295 48 I C -1.553 174.626 176.117 0.105 0.000 1.161 48 I CA -0.763 60.511 61.300 -0.042 0.000 1.032 48 I CB 2.655 40.691 38.000 0.060 0.000 1.244 48 I HN -0.010 nan 8.210 nan 0.000 0.421 49 Y N 1.826 122.184 120.300 0.096 0.000 2.536 49 Y HA 0.696 5.246 4.550 0.000 0.000 0.347 49 Y C -1.166 174.851 175.900 0.195 0.000 1.000 49 Y CA -1.392 56.807 58.100 0.165 0.000 1.051 49 Y CB 1.034 39.560 38.460 0.110 0.000 1.259 49 Y HN 0.570 nan 8.280 nan 0.000 0.468 50 D N 0.548 121.274 120.400 0.543 0.000 7.409 50 D HA -0.082 4.558 4.640 0.000 0.000 0.261 50 D C 0.873 177.316 176.300 0.238 0.000 2.013 50 D CA 1.216 55.422 54.000 0.344 0.000 1.856 50 D CB -0.912 40.114 40.800 0.377 0.000 0.826 50 D HN 1.431 nan 8.370 nan 0.000 0.520 51 A N 1.586 124.538 122.820 0.220 0.000 4.404 51 A HA -0.332 3.989 4.320 0.000 0.000 0.367 51 A C 1.915 179.671 177.584 0.287 0.000 1.591 51 A CA 4.685 56.906 52.037 0.307 0.000 0.807 51 A CB -1.545 17.587 19.000 0.219 0.000 1.524 51 A HN 1.772 nan 8.150 nan 0.000 0.540 52 S N -3.410 112.385 115.700 0.160 0.000 6.756 52 S HA 0.034 4.504 4.470 0.000 0.000 0.065 52 S C -0.581 173.997 174.600 -0.038 0.000 1.337 52 S CA 0.624 58.866 58.200 0.070 0.000 1.217 52 S CB -1.019 62.237 63.200 0.094 0.000 1.427 52 S HN 1.161 nan 8.310 nan 0.000 0.516 53 N N 1.436 120.042 118.700 -0.158 0.000 2.370 53 N HA 0.636 5.376 4.740 0.000 0.000 0.303 53 N C -0.251 174.953 175.510 -0.509 0.000 1.103 53 N CA -0.125 52.727 53.050 -0.330 0.000 0.848 53 N CB 1.356 39.575 38.487 -0.446 0.000 1.235 53 N HN 0.581 nan 8.380 nan 0.000 0.496 54 R N 0.324 120.620 120.500 -0.340 0.000 2.346 54 R HA 0.722 5.062 4.340 0.000 0.000 0.311 54 R C 0.416 176.554 176.300 -0.269 0.000 0.983 54 R CA -0.558 55.388 56.100 -0.257 0.000 0.880 54 R CB 0.112 30.346 30.300 -0.109 0.000 1.100 54 R HN 0.817 nan 8.270 nan 0.000 0.453 55 A N 1.155 123.845 122.820 -0.218 0.000 2.261 55 A HA 0.585 4.906 4.320 0.000 0.000 0.275 55 A C 0.247 177.814 177.584 -0.029 0.000 1.246 55 A CA 0.542 52.546 52.037 -0.054 0.000 0.810 55 A CB 0.268 19.279 19.000 0.018 0.000 1.168 55 A HN 0.898 nan 8.150 nan 0.000 0.506 56 T N 0.019 114.577 114.554 0.007 0.000 2.906 56 T HA 0.559 4.909 4.350 0.000 0.000 0.302 56 T C -0.103 174.603 174.700 0.010 0.000 1.002 56 T CA 0.218 62.325 62.100 0.011 0.000 0.988 56 T CB 1.300 70.185 68.868 0.028 0.000 0.972 56 T HN 1.048 nan 8.240 nan 0.000 0.447 57 G N 4.061 112.866 108.800 0.009 0.000 2.329 57 G HA2 0.571 4.531 3.960 0.000 0.000 0.309 57 G HA3 0.571 4.531 3.960 0.000 0.000 0.309 57 G C 0.467 175.375 174.900 0.012 0.000 1.110 57 G CA -0.924 44.179 45.100 0.007 0.000 0.923 57 G HN 0.904 nan 8.290 nan 0.000 0.430 58 I N 1.500 122.071 120.570 0.001 0.000 2.948 58 I HA 0.160 4.330 4.170 0.000 0.000 0.290 58 I C -2.148 174.025 176.117 0.092 0.000 1.226 58 I CA -1.503 59.815 61.300 0.031 0.000 1.413 58 I CB 0.086 38.069 38.000 -0.028 0.000 1.352 58 I HN 0.156 nan 8.210 nan 0.000 0.597 59 P HA 0.076 nan 4.420 nan 0.000 0.268 59 P C 0.452 177.813 177.300 0.102 0.000 1.204 59 P CA 0.015 63.201 63.100 0.142 0.000 0.768 59 P CB 1.044 32.846 31.700 0.170 0.000 0.842 60 A N 4.777 127.604 122.820 0.011 0.000 2.131 60 A HA -0.227 4.093 4.320 0.000 0.000 0.220 60 A C 1.959 179.501 177.584 -0.071 0.000 1.158 60 A CA 1.288 53.312 52.037 -0.020 0.000 0.665 60 A CB -0.736 18.244 19.000 -0.034 0.000 0.795 60 A HN 0.662 nan 8.150 nan 0.000 0.460 61 R N -1.414 118.991 120.500 -0.159 0.000 2.115 61 R HA -0.023 4.317 4.340 0.000 0.000 0.230 61 R C -0.140 175.929 176.300 -0.384 0.000 1.111 61 R CA 0.525 56.444 56.100 -0.301 0.000 0.976 61 R CB -0.732 29.306 30.300 -0.436 0.000 0.870 61 R HN 0.395 nan 8.270 nan 0.000 0.445 62 F N 2.022 121.897 119.950 -0.124 0.000 2.541 62 F HA 0.088 4.616 4.527 0.000 0.000 0.378 62 F C 0.550 176.248 175.800 -0.170 0.000 1.068 62 F CA 0.319 58.218 58.000 -0.168 0.000 1.199 62 F CB 0.885 39.795 39.000 -0.149 0.000 1.091 62 F HN -0.013 nan 8.300 nan 0.000 0.555 63 S N 1.952 117.644 115.700 -0.013 0.000 2.540 63 S HA 0.877 5.347 4.470 0.000 0.000 0.275 63 S C -0.493 174.005 174.600 -0.169 0.000 1.123 63 S CA -0.434 57.713 58.200 -0.089 0.000 0.907 63 S CB 1.810 64.944 63.200 -0.110 0.000 1.081 63 S HN 1.007 nan 8.310 nan 0.000 0.476 64 G N 1.053 109.780 108.800 -0.122 0.000 2.429 64 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 64 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 64 G C -0.835 174.080 174.900 0.026 0.000 1.598 64 G CA 0.295 45.334 45.100 -0.101 0.000 0.863 64 G HN 1.985 nan 8.290 nan 0.000 0.614 65 S N -0.638 115.120 115.700 0.097 0.000 2.638 65 S HA 0.583 5.053 4.470 0.000 0.000 0.796 65 S C 0.287 175.014 174.600 0.212 0.000 0.752 65 S CA 0.457 58.715 58.200 0.096 0.000 1.604 65 S CB -0.809 62.403 63.200 0.021 0.000 1.157 65 S HN 3.419 nan 8.310 nan 0.000 0.253 66 G N 1.192 110.066 108.800 0.124 0.000 2.885 66 G HA2 0.467 4.427 3.960 0.000 0.000 0.685 66 G HA3 0.467 4.427 3.960 0.000 0.000 0.685 66 G C -0.550 174.290 174.900 -0.100 0.000 1.216 66 G CA 0.123 45.221 45.100 -0.003 0.000 0.790 66 G HN 2.339 nan 8.290 nan 0.000 0.631 67 S N 0.455 115.864 115.700 -0.485 0.000 2.537 67 S HA 1.011 5.481 4.470 0.000 0.000 0.270 67 S C 0.823 175.100 174.600 -0.539 0.000 1.142 67 S CA 1.359 59.333 58.200 -0.377 0.000 0.870 67 S CB 1.315 64.470 63.200 -0.074 0.000 1.112 67 S HN 2.957 nan 8.310 nan 0.000 0.466 68 G N 2.388 111.010 108.800 -0.297 0.000 3.110 68 G HA2 -0.205 3.755 3.960 0.000 0.000 0.238 68 G HA3 -0.205 3.755 3.960 0.000 0.000 0.238 68 G C 0.855 175.720 174.900 -0.059 0.000 1.647 68 G CA 0.969 45.986 45.100 -0.139 0.000 1.146 68 G HN 1.830 nan 8.290 nan 0.000 0.545 69 T N -1.274 113.187 114.554 -0.155 0.000 2.954 69 T HA 0.358 4.708 4.350 0.000 0.000 0.252 69 T C -0.234 174.487 174.700 0.035 0.000 0.983 69 T CA 1.384 63.517 62.100 0.055 0.000 0.941 69 T CB 0.533 69.426 68.868 0.042 0.000 1.141 69 T HN 0.360 nan 8.240 nan 0.000 0.500 70 D N 1.250 121.480 120.400 -0.284 0.000 2.381 70 D HA 0.567 5.208 4.640 0.000 0.000 0.235 70 D C -1.003 174.991 176.300 -0.510 0.000 1.068 70 D CA -0.280 53.606 54.000 -0.189 0.000 0.832 70 D CB 1.133 41.880 40.800 -0.088 0.000 1.101 70 D HN 0.385 nan 8.370 nan 0.000 0.515 71 F N -0.104 119.932 119.950 0.143 0.000 2.639 71 F HA 0.627 5.154 4.527 0.000 0.000 0.339 71 F C 0.649 176.626 175.800 0.294 0.000 1.071 71 F CA -0.891 57.237 58.000 0.213 0.000 0.994 71 F CB 1.969 41.142 39.000 0.289 0.000 1.341 71 F HN -0.131 nan 8.300 nan 0.000 0.498 72 T N 2.122 116.948 114.554 0.454 0.000 3.011 72 T HA 0.387 4.737 4.350 0.000 0.000 0.303 72 T C -1.615 172.945 174.700 -0.234 0.000 0.997 72 T CA -0.416 61.782 62.100 0.164 0.000 1.007 72 T CB 1.490 70.392 68.868 0.057 0.000 1.017 72 T HN 0.407 nan 8.240 nan 0.000 0.443 73 L N 4.780 125.548 121.223 -0.758 0.000 2.276 73 L HA 0.654 4.994 4.340 0.000 0.000 0.286 73 L C 0.106 176.658 176.870 -0.529 0.000 1.061 73 L CA 0.168 54.329 54.840 -1.133 0.000 0.807 73 L CB 0.877 41.850 42.059 -1.810 0.000 1.177 73 L HN 0.747 nan 8.230 nan 0.000 0.429 74 T N 3.232 117.560 114.554 -0.377 0.000 2.912 74 T HA 0.648 4.999 4.350 0.000 0.000 0.326 74 T C 0.126 174.687 174.700 -0.233 0.000 1.080 74 T CA -0.267 61.687 62.100 -0.243 0.000 1.000 74 T CB 0.237 69.003 68.868 -0.170 0.000 1.008 74 T HN 0.621 nan 8.240 nan 0.000 0.473 75 I N 2.275 122.693 120.570 -0.253 0.000 2.441 75 I HA 0.637 4.807 4.170 0.000 0.000 0.287 75 I C 1.534 177.474 176.117 -0.294 0.000 1.049 75 I CA -0.287 60.802 61.300 -0.352 0.000 1.381 75 I CB 0.469 38.264 38.000 -0.341 0.000 1.409 75 I HN 0.977 nan 8.210 nan 0.000 0.523 76 S N 2.308 117.811 115.700 -0.328 0.000 2.425 76 S HA 0.160 4.630 4.470 0.000 0.000 0.225 76 S C 0.785 175.279 174.600 -0.176 0.000 1.024 76 S CA 1.007 59.076 58.200 -0.217 0.000 0.951 76 S CB -0.064 63.018 63.200 -0.197 0.000 0.796 76 S HN 1.468 nan 8.310 nan 0.000 0.498 77 S N -0.033 115.546 115.700 -0.202 0.000 2.333 77 S HA 0.482 4.952 4.470 0.000 0.000 0.250 77 S C -0.734 173.771 174.600 -0.159 0.000 0.959 77 S CA -0.315 57.798 58.200 -0.146 0.000 1.037 77 S CB 0.512 63.639 63.200 -0.122 0.000 1.215 77 S HN 0.881 nan 8.310 nan 0.000 0.410 78 L N 2.982 124.134 121.223 -0.119 0.000 2.360 78 L HA 0.803 5.143 4.340 0.000 0.000 0.276 78 L C 0.678 177.518 176.870 -0.049 0.000 1.121 78 L CA -0.309 54.475 54.840 -0.094 0.000 0.845 78 L CB -0.266 41.770 42.059 -0.039 0.000 1.143 78 L HN 0.627 nan 8.230 nan 0.000 0.452 79 E N 4.258 124.437 120.200 -0.034 0.000 2.410 79 E HA 0.243 4.593 4.350 0.000 0.000 0.255 79 E C -1.235 175.391 176.600 0.044 0.000 1.194 79 E CA -2.168 54.237 56.400 0.007 0.000 0.955 79 E CB 0.496 30.212 29.700 0.026 0.000 0.988 79 E HN 0.597 nan 8.360 nan 0.000 0.461 80 P HA -0.197 nan 4.420 nan 0.000 0.215 80 P C 0.430 177.796 177.300 0.111 0.000 1.157 80 P CA 1.515 64.648 63.100 0.055 0.000 0.868 80 P CB 0.074 31.784 31.700 0.017 0.000 0.788 81 E N -0.410 119.846 120.200 0.094 0.000 2.357 81 E HA -0.053 4.297 4.350 0.000 0.000 0.194 81 E C 0.311 177.005 176.600 0.157 0.000 1.177 81 E CA 0.313 56.781 56.400 0.113 0.000 0.998 81 E CB -0.944 28.804 29.700 0.079 0.000 1.106 81 E HN 0.099 nan 8.360 nan 0.000 0.470 82 D N 0.380 120.896 120.400 0.194 0.000 2.501 82 D HA 0.053 4.693 4.640 0.000 0.000 0.226 82 D C -1.063 175.404 176.300 0.277 0.000 1.198 82 D CA -0.357 53.810 54.000 0.279 0.000 0.830 82 D CB -0.046 40.909 40.800 0.258 0.000 1.014 82 D HN 0.271 nan 8.370 nan 0.000 0.496 83 F N 2.300 122.294 119.950 0.072 0.000 2.434 83 F HA 0.484 5.011 4.527 0.000 0.000 0.358 83 F C -0.223 175.533 175.800 -0.073 0.000 1.136 83 F CA -0.712 57.296 58.000 0.014 0.000 1.157 83 F CB 0.031 39.017 39.000 -0.023 0.000 1.167 83 F HN -0.059 nan 8.300 nan 0.000 0.539 84 A N 4.506 126.830 122.820 -0.828 0.000 2.581 84 A HA 0.733 5.053 4.320 0.000 0.000 0.290 84 A C -1.679 175.380 177.584 -0.874 0.000 1.119 84 A CA -0.752 50.679 52.037 -1.010 0.000 0.670 84 A CB 1.035 19.485 19.000 -0.916 0.000 1.280 84 A HN 0.476 nan 8.150 nan 0.000 0.425 85 V N 0.390 119.855 119.914 -0.749 0.000 2.439 85 V HA 0.467 4.587 4.120 0.000 0.000 0.282 85 V C -0.919 174.684 176.094 -0.817 0.000 1.039 85 V CA -0.287 61.633 62.300 -0.633 0.000 0.913 85 V CB 0.373 31.901 31.823 -0.491 0.000 0.983 85 V HN 0.678 nan 8.190 nan 0.000 0.460 86 Y N 3.170 123.253 120.300 -0.362 0.000 2.361 86 Y HA 0.612 5.163 4.550 0.000 0.000 0.332 86 Y C -0.430 175.325 175.900 -0.242 0.000 1.101 86 Y CA -0.426 57.561 58.100 -0.188 0.000 1.137 86 Y CB 1.737 40.218 38.460 0.034 0.000 1.207 86 Y HN 0.555 nan 8.280 nan 0.000 0.463 87 Y N 1.350 121.821 120.300 0.286 0.000 2.346 87 Y HA 0.339 4.889 4.550 0.000 0.000 0.332 87 Y C -0.007 175.822 175.900 -0.117 0.000 0.985 87 Y CA -1.222 56.913 58.100 0.058 0.000 1.112 87 Y CB 1.177 39.553 38.460 -0.141 0.000 1.170 87 Y HN 0.619 nan 8.280 nan 0.000 0.447 88 c N 1.687 120.148 118.600 -0.231 0.000 2.796 88 c HA 0.307 4.877 4.570 0.000 0.000 0.394 88 c C 1.379 175.354 174.090 -0.191 0.000 1.276 88 c CA 1.259 57.261 56.329 -0.546 0.000 2.038 88 c CB -0.527 41.782 42.510 -0.336 0.000 2.709 88 c HN 1.078 nan 8.230 nan 0.000 0.709 89 H N -0.781 118.218 119.070 -0.118 0.000 3.659 89 H HA 0.429 4.985 4.556 0.000 0.000 0.263 89 H C 0.195 175.691 175.328 0.280 0.000 1.190 89 H CA 0.566 56.767 56.048 0.255 0.000 1.055 89 H CB -1.184 28.633 29.762 0.091 0.000 3.145 89 H HN 0.899 nan 8.280 nan 0.000 0.713 90 Q N 0.276 120.082 119.800 0.010 0.000 2.922 90 Q HA -0.078 4.262 4.340 0.000 0.000 0.398 90 Q C 0.283 176.286 176.000 0.006 0.000 1.336 90 Q CA 2.119 57.847 55.803 -0.125 0.000 1.005 90 Q CB -0.262 28.385 28.738 -0.151 0.000 1.269 90 Q HN 1.200 nan 8.270 nan 0.000 0.550 91 Y N -0.164 120.156 120.300 0.033 0.000 2.666 91 Y HA 0.508 5.059 4.550 0.000 0.000 0.260 91 Y C 1.502 177.335 175.900 -0.111 0.000 1.089 91 Y CA -0.494 57.596 58.100 -0.017 0.000 1.246 91 Y CB -0.353 38.116 38.460 0.014 0.000 1.353 91 Y HN 0.631 nan 8.280 nan 0.000 0.558 92 G N 1.478 110.139 108.800 -0.232 0.000 2.514 92 G HA2 -0.091 3.870 3.960 0.000 0.000 0.217 92 G HA3 -0.091 3.870 3.960 0.000 0.000 0.217 92 G C 0.334 175.134 174.900 -0.166 0.000 1.198 92 G CA 1.217 46.142 45.100 -0.293 0.000 0.780 92 G HN 0.313 nan 8.290 nan 0.000 0.565 93 S N -0.685 114.957 115.700 -0.096 0.000 2.707 93 S HA 0.453 4.923 4.470 0.000 0.000 0.303 93 S C -0.182 174.380 174.600 -0.064 0.000 1.132 93 S CA -0.539 57.618 58.200 -0.072 0.000 1.046 93 S CB 1.756 64.924 63.200 -0.053 0.000 1.004 93 S HN 0.431 nan 8.310 nan 0.000 0.483 94 T N 5.212 119.730 114.554 -0.060 0.000 2.946 94 T HA 0.143 4.493 4.350 0.000 0.000 0.312 94 T C -2.146 172.515 174.700 -0.064 0.000 1.066 94 T CA -0.695 61.366 62.100 -0.064 0.000 1.138 94 T CB -0.139 68.695 68.868 -0.057 0.000 1.014 94 T HN 0.339 nan 8.240 nan 0.000 0.544 95 P HA 0.267 nan 4.420 nan 0.000 0.278 95 P C -0.281 176.943 177.300 -0.127 0.000 1.238 95 P CA -0.594 62.446 63.100 -0.100 0.000 0.794 95 P CB 0.546 32.182 31.700 -0.107 0.000 0.955 96 L N 2.305 123.435 121.223 -0.155 0.000 2.453 96 L HA 0.247 4.587 4.340 0.000 0.000 0.272 96 L C 0.994 177.658 176.870 -0.343 0.000 1.182 96 L CA 0.351 55.071 54.840 -0.199 0.000 0.858 96 L CB 0.039 41.986 42.059 -0.187 0.000 1.120 96 L HN 0.530 nan 8.230 nan 0.000 0.474 97 T N -0.581 113.776 114.554 -0.328 0.000 2.906 97 T HA 0.664 5.014 4.350 0.000 0.000 0.295 97 T C -0.520 173.979 174.700 -0.336 0.000 1.061 97 T CA -0.716 61.155 62.100 -0.382 0.000 1.000 97 T CB 1.609 70.362 68.868 -0.192 0.000 1.103 97 T HN 0.217 nan 8.240 nan 0.000 0.486 98 F N -0.131 119.723 119.950 -0.159 0.000 2.509 98 F HA 0.710 5.237 4.527 0.000 0.000 0.334 98 F C 1.448 177.173 175.800 -0.124 0.000 1.060 98 F CA -1.272 56.616 58.000 -0.186 0.000 0.997 98 F CB 1.224 40.038 39.000 -0.312 0.000 1.271 98 F HN 0.913 nan 8.300 nan 0.000 0.488 99 G N -0.236 108.650 108.800 0.145 0.000 2.508 99 G HA2 0.375 4.335 3.960 0.000 0.000 0.278 99 G HA3 0.375 4.335 3.960 0.000 0.000 0.278 99 G C 0.891 175.900 174.900 0.182 0.000 1.389 99 G CA -0.157 45.012 45.100 0.114 0.000 1.050 99 G HN 0.814 nan 8.290 nan 0.000 0.522 100 G N -1.643 107.266 108.800 0.182 0.000 2.395 100 G HA2 0.457 4.417 3.960 0.000 0.000 0.214 100 G HA3 0.457 4.417 3.960 0.000 0.000 0.214 100 G C 0.798 175.868 174.900 0.283 0.000 1.177 100 G CA 1.204 46.415 45.100 0.186 0.000 0.794 100 G HN 1.850 nan 8.290 nan 0.000 0.532 101 G N -2.702 106.245 108.800 0.246 0.000 2.369 101 G HA2 0.408 4.368 3.960 0.000 0.000 0.307 101 G HA3 0.408 4.368 3.960 0.000 0.000 0.307 101 G C -1.336 173.598 174.900 0.057 0.000 1.327 101 G CA -0.084 45.059 45.100 0.070 0.000 0.963 101 G HN 0.513 nan 8.290 nan 0.000 0.590 102 T N 0.573 115.121 114.554 -0.009 0.000 3.109 102 T HA 0.696 5.046 4.350 0.000 0.000 0.311 102 T C 0.101 174.811 174.700 0.017 0.000 1.011 102 T CA 0.246 62.390 62.100 0.073 0.000 1.026 102 T CB 1.316 70.282 68.868 0.164 0.000 1.047 102 T HN 1.291 nan 8.240 nan 0.000 0.448 103 K N 1.473 121.886 120.400 0.021 0.000 2.312 103 K HA 0.784 5.105 4.320 0.000 0.000 0.287 103 K C 0.033 176.704 176.600 0.118 0.000 1.062 103 K CA -0.432 55.872 56.287 0.028 0.000 0.934 103 K CB 0.514 33.050 32.500 0.059 0.000 1.027 103 K HN 0.911 nan 8.250 nan 0.000 0.478 104 A N 2.356 125.267 122.820 0.150 0.000 2.323 104 A HA 0.677 4.997 4.320 0.000 0.000 0.305 104 A C 0.082 177.869 177.584 0.338 0.000 1.275 104 A CA 0.083 52.262 52.037 0.237 0.000 0.804 104 A CB 0.226 19.432 19.000 0.343 0.000 1.152 104 A HN 1.177 nan 8.150 nan 0.000 0.487 105 E N 2.897 123.269 120.200 0.287 0.000 2.195 105 E HA 0.646 4.996 4.350 0.000 0.000 0.271 105 E C -0.420 176.294 176.600 0.189 0.000 0.923 105 E CA -0.753 55.814 56.400 0.278 0.000 0.790 105 E CB 1.445 31.261 29.700 0.194 0.000 1.155 105 E HN 1.271 nan 8.360 nan 0.000 0.402 106 I N -1.687 118.972 120.570 0.149 0.000 2.339 106 I HA 0.780 4.950 4.170 0.000 0.000 0.290 106 I C 0.107 176.266 176.117 0.069 0.000 0.994 106 I CA -1.454 59.904 61.300 0.098 0.000 1.191 106 I CB 0.349 38.396 38.000 0.080 0.000 1.343 106 I HN 0.585 nan 8.210 nan 0.000 0.458 107 K N 4.430 124.863 120.400 0.056 0.000 2.297 107 K HA 0.735 5.055 4.320 0.000 0.000 0.286 107 K C 0.300 176.789 176.600 -0.184 0.000 1.053 107 K CA 0.113 56.416 56.287 0.026 0.000 0.940 107 K CB 0.091 32.643 32.500 0.087 0.000 1.019 107 K HN 1.067 nan 8.250 nan 0.000 0.475 108 R N 0.812 120.972 120.500 -0.567 0.000 2.740 108 R HA 0.666 5.006 4.340 0.000 0.000 0.223 108 R C 1.724 177.770 176.300 -0.423 0.000 1.362 108 R CA 0.637 56.410 56.100 -0.543 0.000 1.069 108 R CB -0.921 28.982 30.300 -0.662 0.000 1.739 108 R HN 0.835 nan 8.270 nan 0.000 0.533 109 T N -0.575 113.813 114.554 -0.276 0.000 3.101 109 T HA 0.244 4.595 4.350 0.000 0.000 0.214 109 T C 0.260 174.943 174.700 -0.028 0.000 1.259 109 T CA 1.455 63.488 62.100 -0.112 0.000 1.832 109 T CB -0.139 68.693 68.868 -0.060 0.000 1.077 109 T HN 0.562 nan 8.240 nan 0.000 0.356 110 V N -0.027 119.914 119.914 0.045 0.000 2.903 110 V HA 0.636 4.756 4.120 0.000 0.000 0.289 110 V C -0.799 175.383 176.094 0.147 0.000 1.355 110 V CA -0.967 61.444 62.300 0.185 0.000 0.953 110 V CB 1.660 33.575 31.823 0.153 0.000 1.102 110 V HN 0.971 nan 8.190 nan 0.000 0.435 111 A N 3.036 125.988 122.820 0.220 0.000 2.344 111 A HA 1.043 5.364 4.320 0.000 0.000 0.307 111 A C -0.195 177.512 177.584 0.204 0.000 1.151 111 A CA -0.238 51.910 52.037 0.186 0.000 0.842 111 A CB 1.831 20.937 19.000 0.178 0.000 1.350 111 A HN 1.784 nan 8.150 nan 0.000 0.459 112 A N 0.881 123.795 122.820 0.156 0.000 2.258 112 A HA 0.673 4.993 4.320 0.000 0.000 0.316 112 A C -2.566 175.080 177.584 0.104 0.000 1.279 112 A CA -1.646 50.452 52.037 0.101 0.000 0.876 112 A CB -0.083 18.952 19.000 0.058 0.000 1.170 112 A HN 0.427 nan 8.150 nan 0.000 0.520 113 P HA -0.030 nan 4.420 nan 0.000 0.208 113 P C -0.092 177.202 177.300 -0.010 0.000 1.341 113 P CA 0.569 63.607 63.100 -0.104 0.000 1.235 113 P CB -0.650 30.869 31.700 -0.301 0.000 1.764 114 S N 0.584 116.335 115.700 0.085 0.000 3.638 114 S HA 0.035 4.505 4.470 0.000 0.000 0.225 114 S C 0.783 175.490 174.600 0.179 0.000 1.069 114 S CA -0.350 57.920 58.200 0.117 0.000 1.170 114 S CB -0.932 62.375 63.200 0.178 0.000 1.603 114 S HN 0.116 nan 8.310 nan 0.000 0.518 115 V N 2.902 122.859 119.914 0.072 0.000 2.740 115 V HA 0.208 4.328 4.120 0.000 0.000 0.303 115 V C 0.101 176.245 176.094 0.083 0.000 1.054 115 V CA 0.211 62.568 62.300 0.095 0.000 1.106 115 V CB -0.175 31.646 31.823 -0.004 0.000 0.957 115 V HN 0.526 nan 8.190 nan 0.000 0.486 116 F N 3.900 123.851 119.950 0.001 0.000 2.561 116 F HA 0.654 5.181 4.527 0.000 0.000 0.321 116 F C 0.033 175.833 175.800 0.001 0.000 1.065 116 F CA -0.913 57.090 58.000 0.004 0.000 0.934 116 F CB 1.844 40.851 39.000 0.012 0.000 1.215 116 F HN 0.290 nan 8.300 nan 0.000 0.471 117 I N 3.068 123.726 120.570 0.148 0.000 2.521 117 I HA 0.504 4.674 4.170 0.000 0.000 0.277 117 I C -1.472 174.696 176.117 0.087 0.000 1.054 117 I CA -0.249 61.106 61.300 0.091 0.000 1.117 117 I CB 0.117 38.137 38.000 0.033 0.000 1.217 117 I HN 0.459 nan 8.210 nan 0.000 0.469 118 F N 6.896 126.902 119.950 0.093 0.000 2.410 118 F HA 0.836 5.363 4.527 0.000 0.000 0.349 118 F C -2.652 173.176 175.800 0.047 0.000 1.117 118 F CA -2.485 55.559 58.000 0.073 0.000 1.104 118 F CB 0.271 39.315 39.000 0.073 0.000 1.122 118 F HN 0.355 nan 8.300 nan 0.000 0.483 119 P HA 0.491 nan 4.420 nan 0.000 0.276 119 P C -2.554 174.762 177.300 0.027 0.000 1.252 119 P CA -1.190 61.928 63.100 0.029 0.000 0.802 119 P CB 0.395 32.111 31.700 0.027 0.000 1.035 120 P HA 0.159 nan 4.420 nan 0.000 0.278 120 P C -0.132 177.181 177.300 0.020 0.000 1.270 120 P CA 0.012 63.125 63.100 0.021 0.000 0.800 120 P CB 0.269 31.982 31.700 0.022 0.000 1.142 121 S N -2.099 113.612 115.700 0.018 0.000 2.811 121 S HA 0.303 4.773 4.470 0.000 0.000 0.311 121 S C 0.095 174.704 174.600 0.014 0.000 1.152 121 S CA -0.443 57.767 58.200 0.016 0.000 0.864 121 S CB 0.376 63.585 63.200 0.015 0.000 1.226 121 S HN 0.405 nan 8.310 nan 0.000 0.541 122 D N 0.965 121.373 120.400 0.012 0.000 2.149 122 D HA 0.115 4.756 4.640 0.000 0.000 0.206 122 D C 1.865 178.171 176.300 0.010 0.000 0.967 122 D CA 1.117 55.123 54.000 0.011 0.000 0.848 122 D CB -0.578 40.227 40.800 0.010 0.000 0.998 122 D HN 0.609 nan 8.370 nan 0.000 0.474 123 E N 0.304 120.510 120.200 0.010 0.000 2.396 123 E HA -0.101 4.249 4.350 0.000 0.000 0.200 123 E C 2.039 178.645 176.600 0.009 0.000 1.023 123 E CA 1.882 58.288 56.400 0.009 0.000 0.857 123 E CB -1.381 28.324 29.700 0.009 0.000 0.775 123 E HN 0.549 nan 8.360 nan 0.000 0.525 124 Q N -1.372 118.435 119.800 0.011 0.000 2.263 124 Q HA 0.545 4.885 4.340 0.000 0.000 0.196 124 Q C 2.678 178.685 176.000 0.012 0.000 0.965 124 Q CA 1.554 57.364 55.803 0.012 0.000 0.851 124 Q CB -0.775 27.971 28.738 0.013 0.000 0.948 124 Q HN 1.182 nan 8.270 nan 0.000 0.516 125 L N 0.581 121.811 121.223 0.012 0.000 2.341 125 L HA 0.415 4.755 4.340 0.000 0.000 0.214 125 L C 2.741 179.617 176.870 0.010 0.000 1.115 125 L CA 2.056 56.904 54.840 0.013 0.000 0.820 125 L CB -1.966 40.102 42.059 0.014 0.000 0.944 125 L HN 0.726 nan 8.230 nan 0.000 0.452 126 K N -0.687 119.719 120.400 0.009 0.000 2.442 126 K HA 0.021 4.341 4.320 0.000 0.000 0.198 126 K C 2.212 178.816 176.600 0.007 0.000 1.042 126 K CA 1.485 57.777 56.287 0.008 0.000 0.958 126 K CB -0.799 31.705 32.500 0.007 0.000 0.766 126 K HN 0.699 nan 8.250 nan 0.000 0.474 127 S N -1.184 114.521 115.700 0.008 0.000 2.321 127 S HA 0.316 4.786 4.470 0.000 0.000 0.188 127 S C 1.972 176.576 174.600 0.008 0.000 1.080 127 S CA 0.966 59.170 58.200 0.007 0.000 1.198 127 S CB 0.005 63.209 63.200 0.007 0.000 0.926 127 S HN 0.741 nan 8.310 nan 0.000 0.426 128 G N -1.123 107.683 108.800 0.009 0.000 2.578 128 G HA2 0.250 4.210 3.960 0.000 0.000 0.184 128 G HA3 0.250 4.210 3.960 0.000 0.000 0.184 128 G C 0.711 175.617 174.900 0.011 0.000 1.289 128 G CA 0.605 45.710 45.100 0.009 0.000 0.847 128 G HN 0.530 nan 8.290 nan 0.000 0.880 129 T N 0.062 114.623 114.554 0.012 0.000 3.216 129 T HA 0.635 4.985 4.350 0.000 0.000 0.167 129 T C 0.698 175.408 174.700 0.016 0.000 0.905 129 T CA 0.984 63.093 62.100 0.014 0.000 1.042 129 T CB 0.108 68.984 68.868 0.013 0.000 1.787 129 T HN 1.630 nan 8.240 nan 0.000 0.355 130 A N 0.910 123.739 122.820 0.015 0.000 2.436 130 A HA 0.376 4.696 4.320 0.000 0.000 0.686 130 A C -0.094 177.500 177.584 0.017 0.000 0.139 130 A CA -0.302 51.744 52.037 0.016 0.000 0.025 130 A CB -1.512 17.499 19.000 0.017 0.000 3.974 130 A HN 1.755 nan 8.150 nan 0.000 0.548 131 S N -0.893 114.817 115.700 0.017 0.000 2.572 131 S HA 0.853 5.323 4.470 0.000 0.000 0.274 131 S C -0.192 174.419 174.600 0.018 0.000 1.150 131 S CA -0.136 58.074 58.200 0.016 0.000 0.944 131 S CB 0.989 64.198 63.200 0.015 0.000 1.071 131 S HN 2.383 nan 8.310 nan 0.000 0.479 132 V N 1.842 121.767 119.914 0.017 0.000 2.427 132 V HA 0.771 4.891 4.120 0.000 0.000 0.268 132 V C 0.391 176.497 176.094 0.020 0.000 1.046 132 V CA -0.178 62.133 62.300 0.019 0.000 0.970 132 V CB 0.155 31.987 31.823 0.016 0.000 1.001 132 V HN 1.277 nan 8.190 nan 0.000 0.476 133 V N 4.598 124.528 119.914 0.026 0.000 2.427 133 V HA 0.645 4.765 4.120 0.000 0.000 0.286 133 V C 0.115 176.234 176.094 0.043 0.000 1.034 133 V CA -0.767 61.551 62.300 0.030 0.000 0.893 133 V CB 1.263 33.103 31.823 0.029 0.000 0.982 133 V HN 1.027 nan 8.190 nan 0.000 0.452 134 c N 5.039 123.664 118.600 0.041 0.000 2.411 134 c HA 0.801 5.371 4.570 0.000 0.000 0.330 134 c C 0.444 174.572 174.090 0.063 0.000 1.224 134 c CA -0.558 55.803 56.329 0.054 0.000 1.770 134 c CB 0.949 43.477 42.510 0.030 0.000 2.297 134 c HN 1.031 nan 8.230 nan 0.000 0.507 135 L N 3.603 124.886 121.223 0.100 0.000 2.826 135 L HA 0.752 5.092 4.340 0.000 0.000 0.160 135 L C -0.485 176.442 176.870 0.094 0.000 1.810 135 L CA -0.142 54.760 54.840 0.104 0.000 2.452 135 L CB 0.180 42.325 42.059 0.143 0.000 2.919 135 L HN 0.687 nan 8.230 nan 0.000 0.622 136 L N 1.619 122.918 121.223 0.126 0.000 4.963 136 L HA 0.032 4.372 4.340 0.000 0.000 0.271 136 L C -1.192 175.820 176.870 0.238 0.000 1.136 136 L CA -0.215 54.691 54.840 0.109 0.000 1.276 136 L CB -0.681 41.381 42.059 0.006 0.000 1.659 136 L HN 0.565 nan 8.230 nan 0.000 0.630 137 N N 1.069 119.905 118.700 0.228 0.000 2.445 137 N HA 0.422 5.162 4.740 0.000 0.000 0.264 137 N C -0.038 175.677 175.510 0.341 0.000 1.227 137 N CA -0.113 53.092 53.050 0.259 0.000 0.963 137 N CB 0.995 39.579 38.487 0.161 0.000 1.188 137 N HN 0.354 nan 8.380 nan 0.000 0.491 138 N N 0.924 119.843 118.700 0.365 0.000 2.700 138 N HA 0.127 4.868 4.740 0.000 0.000 0.242 138 N C -1.543 174.119 175.510 0.254 0.000 1.541 138 N CA -0.345 52.855 53.050 0.249 0.000 0.764 138 N CB -0.240 38.331 38.487 0.139 0.000 1.319 138 N HN 0.366 nan 8.380 nan 0.000 0.518 139 F N -0.209 119.819 119.950 0.130 0.000 2.544 139 F HA 0.796 5.324 4.527 0.000 0.000 0.378 139 F C -0.738 175.192 175.800 0.217 0.000 1.112 139 F CA -0.995 57.084 58.000 0.131 0.000 1.115 139 F CB 0.560 39.600 39.000 0.067 0.000 1.436 139 F HN 0.020 nan 8.300 nan 0.000 0.496 140 Y N -0.059 120.311 120.300 0.116 0.000 2.625 140 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 140 Y C -2.825 173.137 175.900 0.103 0.000 1.123 140 Y CA -2.276 55.772 58.100 -0.087 0.000 1.046 140 Y CB 2.124 40.568 38.460 -0.026 0.000 1.299 140 Y HN 0.406 nan 8.280 nan 0.000 0.464 141 P HA 0.361 nan 4.420 nan 0.000 0.344 141 P C -0.148 176.579 177.300 -0.954 0.000 1.321 141 P CA -0.171 62.121 63.100 -1.345 0.000 0.773 141 P CB 0.776 31.960 31.700 -0.860 0.000 1.723 142 R N 0.802 120.783 120.500 -0.864 0.000 2.149 142 R HA 0.024 4.364 4.340 0.000 0.000 0.177 142 R C 0.618 176.783 176.300 -0.224 0.000 0.933 142 R CA 1.815 57.579 56.100 -0.559 0.000 1.168 142 R CB -1.910 28.207 30.300 -0.305 0.000 0.669 142 R HN 0.471 nan 8.270 nan 0.000 0.554 143 E N -0.426 119.691 120.200 -0.138 0.000 2.708 143 E HA 0.297 4.647 4.350 0.000 0.000 0.260 143 E C -0.079 176.483 176.600 -0.063 0.000 0.937 143 E CA 0.842 57.199 56.400 -0.070 0.000 0.953 143 E CB -0.585 29.080 29.700 -0.058 0.000 0.915 143 E HN 0.755 nan 8.360 nan 0.000 0.487 144 A N 1.425 124.215 122.820 -0.050 0.000 3.192 144 A HA 0.586 4.906 4.320 0.000 0.000 0.225 144 A C 0.581 178.112 177.584 -0.088 0.000 1.208 144 A CA 0.308 52.295 52.037 -0.084 0.000 1.176 144 A CB -0.551 18.366 19.000 -0.137 0.000 1.318 144 A HN 1.576 nan 8.150 nan 0.000 0.804 145 K N 0.286 120.651 120.400 -0.059 0.000 2.530 145 K HA 0.440 4.760 4.320 0.000 0.000 0.280 145 K C 0.468 177.033 176.600 -0.059 0.000 1.004 145 K CA 0.890 57.148 56.287 -0.048 0.000 1.071 145 K CB -0.526 31.953 32.500 -0.035 0.000 0.876 145 K HN 1.375 nan 8.250 nan 0.000 0.487 146 V N 0.336 120.220 119.914 -0.050 0.000 3.489 146 V HA 0.734 4.854 4.120 0.000 0.000 0.297 146 V C 0.882 176.951 176.094 -0.042 0.000 1.071 146 V CA -0.076 62.194 62.300 -0.051 0.000 1.074 146 V CB 1.014 32.814 31.823 -0.038 0.000 1.188 146 V HN 1.234 nan 8.190 nan 0.000 0.458 147 Q N -1.692 118.083 119.800 -0.041 0.000 2.284 147 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 147 Q C -1.038 174.942 176.000 -0.033 0.000 1.026 147 Q CA -0.169 55.613 55.803 -0.035 0.000 0.831 147 Q CB 1.403 30.119 28.738 -0.036 0.000 1.322 147 Q HN 1.945 nan 8.270 nan 0.000 0.419 148 W N -0.195 121.086 121.300 -0.031 0.000 2.736 148 W HA 0.891 5.551 4.660 0.000 0.000 0.335 148 W C -0.070 176.426 176.519 -0.039 0.000 1.059 148 W CA -0.487 56.839 57.345 -0.033 0.000 1.226 148 W CB 0.831 30.273 29.460 -0.031 0.000 1.416 148 W HN 1.674 nan 8.180 nan 0.000 0.505 149 K N 1.619 121.993 120.400 -0.042 0.000 2.756 149 K HA 0.669 4.989 4.320 0.000 0.000 0.218 149 K C -0.676 175.887 176.600 -0.063 0.000 1.057 149 K CA -0.027 56.230 56.287 -0.049 0.000 1.056 149 K CB 0.608 33.087 32.500 -0.037 0.000 1.235 149 K HN 2.408 nan 8.250 nan 0.000 0.547 150 V N 0.882 120.735 119.914 -0.101 0.000 2.352 150 V HA 0.500 4.620 4.120 0.000 0.000 0.253 150 V C 1.237 177.232 176.094 -0.164 0.000 1.083 150 V CA 1.884 64.093 62.300 -0.151 0.000 0.993 150 V CB -1.011 30.661 31.823 -0.251 0.000 1.111 150 V HN 1.540 nan 8.190 nan 0.000 0.490 151 D N 1.213 121.576 120.400 -0.062 0.000 2.738 151 D HA -0.153 4.487 4.640 0.000 0.000 0.165 151 D C 0.963 177.263 176.300 -0.001 0.000 1.678 151 D CA 3.086 57.087 54.000 0.001 0.000 1.656 151 D CB -1.427 39.429 40.800 0.094 0.000 1.299 151 D HN 2.490 nan 8.370 nan 0.000 0.419 152 N N -1.971 116.709 118.700 -0.033 0.000 3.449 152 N HA 0.889 5.629 4.740 0.000 0.000 0.312 152 N C 0.511 175.999 175.510 -0.036 0.000 1.557 152 N CA 0.897 53.936 53.050 -0.019 0.000 0.864 152 N CB 0.227 38.721 38.487 0.011 0.000 1.799 152 N HN 1.949 nan 8.380 nan 0.000 0.554 153 A N -0.353 122.455 122.820 -0.020 0.000 2.632 153 A HA 0.475 4.795 4.320 0.000 0.000 0.231 153 A C 1.106 178.672 177.584 -0.030 0.000 1.027 153 A CA 1.109 53.134 52.037 -0.020 0.000 0.759 153 A CB -1.328 17.666 19.000 -0.009 0.000 0.939 153 A HN 1.998 nan 8.150 nan 0.000 0.505 154 L N -1.371 119.836 121.223 -0.026 0.000 3.333 154 L HA 0.006 4.347 4.340 0.000 0.000 0.334 154 L C 0.368 177.215 176.870 -0.038 0.000 1.110 154 L CA 1.866 56.690 54.840 -0.027 0.000 1.246 154 L CB -1.043 41.003 42.059 -0.021 0.000 1.205 154 L HN 2.684 nan 8.230 nan 0.000 0.505 155 Q N -1.360 118.419 119.800 -0.036 0.000 3.202 155 Q HA 0.349 4.690 4.340 0.000 0.000 0.044 155 Q C -0.350 175.638 176.000 -0.020 0.000 1.648 155 Q CA 0.746 56.534 55.803 -0.025 0.000 0.417 155 Q CB -1.295 27.431 28.738 -0.020 0.000 1.299 155 Q HN 2.074 nan 8.270 nan 0.000 0.348 156 S N -0.287 115.405 115.700 -0.014 0.000 2.619 156 S HA 0.948 5.418 4.470 0.000 0.000 0.280 156 S C 0.692 175.287 174.600 -0.008 0.000 1.150 156 S CA 0.464 58.656 58.200 -0.013 0.000 0.978 156 S CB 1.147 64.341 63.200 -0.011 0.000 1.041 156 S HN 2.905 nan 8.310 nan 0.000 0.485 157 G N 2.859 111.654 108.800 -0.008 0.000 2.788 157 G HA2 -0.011 3.949 3.960 0.000 0.000 0.249 157 G HA3 -0.011 3.949 3.960 0.000 0.000 0.249 157 G C -0.384 174.515 174.900 -0.002 0.000 1.008 157 G CA -0.225 44.873 45.100 -0.004 0.000 1.220 157 G HN 2.042 nan 8.290 nan 0.000 0.506 158 N N -0.983 117.716 118.700 -0.002 0.000 3.565 158 N HA 0.338 5.078 4.740 0.000 0.000 0.139 158 N C -0.658 174.852 175.510 0.001 0.000 1.179 158 N CA 0.062 53.113 53.050 0.001 0.000 1.876 158 N CB 0.015 38.503 38.487 0.002 0.000 1.640 158 N HN 1.088 nan 8.380 nan 0.000 0.702 159 S N -0.651 115.050 115.700 0.003 0.000 2.697 159 S HA 0.588 5.058 4.470 0.000 0.000 0.313 159 S C -1.194 173.409 174.600 0.006 0.000 0.954 159 S CA -0.395 57.807 58.200 0.003 0.000 0.831 159 S CB 0.932 64.131 63.200 -0.003 0.000 1.030 159 S HN 0.932 nan 8.310 nan 0.000 0.466 160 Q N -0.115 119.691 119.800 0.010 0.000 2.359 160 Q HA 0.847 5.187 4.340 0.000 0.000 0.274 160 Q C -0.735 175.277 176.000 0.019 0.000 1.074 160 Q CA -0.419 55.392 55.803 0.014 0.000 0.810 160 Q CB 1.143 29.890 28.738 0.015 0.000 1.342 160 Q HN 1.394 nan 8.270 nan 0.000 0.427 161 E N -0.015 120.199 120.200 0.023 0.000 2.191 161 E HA 0.768 5.119 4.350 0.000 0.000 0.274 161 E C -0.668 175.958 176.600 0.043 0.000 0.948 161 E CA -0.347 56.073 56.400 0.033 0.000 0.802 161 E CB 2.062 31.781 29.700 0.033 0.000 1.137 161 E HN 1.009 nan 8.360 nan 0.000 0.397 162 S N 0.707 116.438 115.700 0.052 0.000 2.756 162 S HA 0.508 4.979 4.470 0.000 0.000 0.303 162 S C -0.660 173.985 174.600 0.075 0.000 1.135 162 S CA -0.426 57.807 58.200 0.055 0.000 1.066 162 S CB 0.383 63.608 63.200 0.043 0.000 1.008 162 S HN 0.764 nan 8.310 nan 0.000 0.482 163 V N 3.542 123.508 119.914 0.086 0.000 2.567 163 V HA 0.592 4.712 4.120 0.000 0.000 0.289 163 V C 1.247 177.382 176.094 0.069 0.000 1.049 163 V CA -0.764 61.604 62.300 0.114 0.000 0.969 163 V CB 1.000 32.909 31.823 0.143 0.000 0.995 163 V HN 0.878 nan 8.190 nan 0.000 0.471 164 T N 1.065 115.645 114.554 0.042 0.000 2.793 164 T HA 0.338 4.688 4.350 0.000 0.000 0.299 164 T C 0.103 174.742 174.700 -0.102 0.000 1.038 164 T CA -0.351 61.735 62.100 -0.023 0.000 0.948 164 T CB 1.120 69.960 68.868 -0.047 0.000 1.231 164 T HN 0.691 nan 8.240 nan 0.000 0.538 165 E N 0.198 120.319 120.200 -0.132 0.000 2.280 165 E HA 0.257 4.607 4.350 0.000 0.000 0.261 165 E C -0.157 176.058 176.600 -0.642 0.000 1.088 165 E CA -0.570 55.683 56.400 -0.245 0.000 0.915 165 E CB 0.933 30.719 29.700 0.143 0.000 1.141 165 E HN 0.720 nan 8.360 nan 0.000 0.433 166 Q N 1.365 120.442 119.800 -1.205 0.000 2.308 166 Q HA -0.101 4.239 4.340 0.000 0.000 0.313 166 Q C -0.171 175.387 176.000 -0.737 0.000 1.075 166 Q CA 0.545 55.563 55.803 -1.308 0.000 0.995 166 Q CB 0.408 28.174 28.738 -1.620 0.000 1.107 166 Q HN 0.269 nan 8.270 nan 0.000 0.380 167 D N 1.013 121.157 120.400 -0.427 0.000 2.472 167 D HA -0.077 4.564 4.640 0.000 0.000 0.237 167 D C 0.735 176.992 176.300 -0.073 0.000 1.141 167 D CA 0.537 54.431 54.000 -0.177 0.000 0.875 167 D CB 1.030 41.761 40.800 -0.115 0.000 1.192 167 D HN 0.693 nan 8.370 nan 0.000 0.450 168 S N 2.150 117.864 115.700 0.023 0.000 2.453 168 S HA -0.098 4.372 4.470 0.000 0.000 0.231 168 S C 1.226 175.856 174.600 0.050 0.000 1.005 168 S CA 1.262 59.514 58.200 0.086 0.000 0.949 168 S CB -0.066 63.185 63.200 0.084 0.000 0.774 168 S HN 0.567 nan 8.310 nan 0.000 0.510 169 K N 0.575 120.983 120.400 0.015 0.000 2.934 169 K HA 0.477 4.797 4.320 0.000 0.000 0.210 169 K C 0.106 176.702 176.600 -0.006 0.000 1.122 169 K CA 0.257 56.549 56.287 0.010 0.000 1.033 169 K CB -0.410 32.096 32.500 0.011 0.000 0.779 169 K HN 0.650 nan 8.250 nan 0.000 0.459 170 D N -3.518 116.869 120.400 -0.021 0.000 4.213 170 D HA -0.123 4.517 4.640 0.000 0.000 0.267 170 D C 0.066 176.328 176.300 -0.064 0.000 0.455 170 D CA 0.794 54.772 54.000 -0.037 0.000 0.695 170 D CB -1.658 39.127 40.800 -0.025 0.000 1.627 170 D HN 0.330 nan 8.370 nan 0.000 0.123 171 S N -0.420 115.234 115.700 -0.076 0.000 3.581 171 S HA -0.186 4.284 4.470 0.000 0.000 0.354 171 S C 0.435 175.029 174.600 -0.011 0.000 1.059 171 S CA 1.228 59.365 58.200 -0.105 0.000 1.060 171 S CB -2.507 60.634 63.200 -0.097 0.000 0.908 171 S HN 0.934 nan 8.310 nan 0.000 0.475 172 T N -0.689 113.858 114.554 -0.012 0.000 2.816 172 T HA 0.580 4.931 4.350 0.000 0.000 0.282 172 T C 0.457 175.142 174.700 -0.024 0.000 0.993 172 T CA -0.135 62.008 62.100 0.072 0.000 0.994 172 T CB 0.370 69.250 68.868 0.019 0.000 1.025 172 T HN 0.235 nan 8.240 nan 0.000 0.529 173 Y N 0.555 120.578 120.300 -0.462 0.000 2.865 173 Y HA 0.669 5.219 4.550 0.000 0.000 0.404 173 Y C 0.872 176.548 175.900 -0.374 0.000 1.281 173 Y CA -1.157 56.595 58.100 -0.581 0.000 1.502 173 Y CB 0.358 38.221 38.460 -0.996 0.000 1.563 173 Y HN 0.620 nan 8.280 nan 0.000 0.763 174 S N 0.153 115.828 115.700 -0.041 0.000 2.574 174 S HA 0.352 4.822 4.470 0.000 0.000 0.331 174 S C -1.825 172.936 174.600 0.267 0.000 0.901 174 S CA -0.609 57.702 58.200 0.184 0.000 0.834 174 S CB -0.081 63.163 63.200 0.074 0.000 1.102 174 S HN 0.536 nan 8.310 nan 0.000 0.473 175 L N 3.618 125.080 121.223 0.400 0.000 2.301 175 L HA 0.967 5.307 4.340 0.000 0.000 0.264 175 L C -0.983 175.974 176.870 0.144 0.000 1.016 175 L CA -0.298 54.699 54.840 0.260 0.000 0.821 175 L CB 2.099 44.335 42.059 0.295 0.000 1.346 175 L HN 0.721 nan 8.230 nan 0.000 0.429 176 S N 0.987 116.744 115.700 0.096 0.000 2.616 176 S HA 0.426 4.896 4.470 0.000 0.000 0.276 176 S C -0.953 173.674 174.600 0.046 0.000 1.159 176 S CA -0.674 57.564 58.200 0.064 0.000 1.000 176 S CB 1.338 64.571 63.200 0.055 0.000 1.117 176 S HN 0.528 nan 8.310 nan 0.000 0.464 177 S N 1.440 117.161 115.700 0.035 0.000 2.664 177 S HA 0.906 5.376 4.470 0.000 0.000 0.304 177 S C -0.773 173.840 174.600 0.021 0.000 1.099 177 S CA -0.479 57.735 58.200 0.024 0.000 1.003 177 S CB 1.272 64.480 63.200 0.013 0.000 1.092 177 S HN 0.841 nan 8.310 nan 0.000 0.525 178 T N 1.523 116.087 114.554 0.016 0.000 3.089 178 T HA 0.485 4.835 4.350 0.000 0.000 0.340 178 T C -0.088 174.617 174.700 0.009 0.000 1.008 178 T CA -0.542 61.567 62.100 0.014 0.000 1.096 178 T CB 0.292 69.170 68.868 0.016 0.000 1.024 178 T HN 0.782 nan 8.240 nan 0.000 0.477 179 L N 2.287 123.512 121.223 0.005 0.000 2.500 179 L HA 0.656 4.996 4.340 0.000 0.000 0.272 179 L C 1.511 178.384 176.870 0.005 0.000 1.149 179 L CA 0.571 55.410 54.840 -0.001 0.000 0.897 179 L CB -0.400 41.654 42.059 -0.009 0.000 1.178 179 L HN 1.000 nan 8.230 nan 0.000 0.473 180 T N 2.392 116.949 114.554 0.006 0.000 2.967 180 T HA 0.566 4.916 4.350 0.000 0.000 0.238 180 T C 1.301 176.010 174.700 0.014 0.000 1.024 180 T CA 2.434 64.540 62.100 0.011 0.000 1.234 180 T CB -0.698 68.176 68.868 0.011 0.000 0.931 180 T HN 2.708 nan 8.240 nan 0.000 0.417 181 L N 1.678 122.910 121.223 0.015 0.000 0.722 181 L HA 0.135 4.475 4.340 0.000 0.000 0.359 181 L C 0.391 177.276 176.870 0.025 0.000 1.004 181 L CA 0.170 55.024 54.840 0.022 0.000 1.220 181 L CB -2.836 39.240 42.059 0.029 0.000 0.106 181 L HN 1.336 nan 8.230 nan 0.000 0.138 182 S N 2.057 117.772 115.700 0.026 0.000 2.585 182 S HA 0.697 5.167 4.470 0.000 0.000 0.273 182 S C 1.266 175.881 174.600 0.026 0.000 1.339 182 S CA 0.863 59.077 58.200 0.023 0.000 1.028 182 S CB 1.303 64.515 63.200 0.020 0.000 0.906 182 S HN 2.590 nan 8.310 nan 0.000 0.528 183 K N 0.123 120.535 120.400 0.020 0.000 2.795 183 K HA 0.362 4.682 4.320 0.000 0.000 0.223 183 K C 1.222 177.833 176.600 0.018 0.000 0.965 183 K CA 0.929 57.227 56.287 0.019 0.000 1.092 183 K CB -1.606 30.902 32.500 0.014 0.000 0.900 183 K HN 1.038 nan 8.250 nan 0.000 0.483 184 A N -0.163 122.671 122.820 0.022 0.000 2.027 184 A HA 0.185 4.505 4.320 0.000 0.000 0.196 184 A C 1.244 178.843 177.584 0.025 0.000 1.573 184 A CA 0.640 52.686 52.037 0.015 0.000 1.097 184 A CB 0.687 19.693 19.000 0.011 0.000 1.196 184 A HN 0.409 nan 8.150 nan 0.000 0.462 185 D N -1.345 119.089 120.400 0.057 0.000 2.380 185 D HA 0.140 4.780 4.640 0.000 0.000 0.212 185 D C 1.411 177.842 176.300 0.219 0.000 1.021 185 D CA 1.426 55.499 54.000 0.121 0.000 0.884 185 D CB -0.573 40.292 40.800 0.110 0.000 1.001 185 D HN 0.520 nan 8.370 nan 0.000 0.506 186 Y N 0.392 120.766 120.300 0.123 0.000 2.468 186 Y HA 0.521 5.072 4.550 0.000 0.000 0.268 186 Y C 2.192 178.144 175.900 0.087 0.000 1.177 186 Y CA 0.856 59.022 58.100 0.109 0.000 1.265 186 Y CB -0.938 37.556 38.460 0.056 0.000 1.103 186 Y HN 0.209 nan 8.280 nan 0.000 0.522 187 E N 0.698 120.940 120.200 0.069 0.000 2.162 187 E HA 0.047 4.397 4.350 0.000 0.000 0.193 187 E C 1.228 177.833 176.600 0.007 0.000 0.953 187 E CA 0.636 57.056 56.400 0.033 0.000 0.849 187 E CB -0.201 29.508 29.700 0.015 0.000 0.810 187 E HN 0.630 nan 8.360 nan 0.000 0.470 188 K N 1.220 121.598 120.400 -0.036 0.000 3.226 188 K HA 0.205 4.526 4.320 0.000 0.000 0.268 188 K C -0.839 175.453 176.600 -0.513 0.000 1.217 188 K CA -0.107 56.061 56.287 -0.198 0.000 1.242 188 K CB -0.262 32.114 32.500 -0.207 0.000 1.389 188 K HN 0.449 nan 8.250 nan 0.000 0.406 189 H N -1.683 117.388 119.070 0.002 0.000 2.981 189 H HA 0.197 4.753 4.556 0.000 0.000 0.327 189 H C 0.574 175.903 175.328 0.001 0.000 1.342 189 H CA -0.386 55.663 56.048 0.001 0.000 1.123 189 H CB 1.563 31.326 29.762 0.001 0.000 1.851 189 H HN 0.062 nan 8.280 nan 0.000 0.531 190 K N 0.495 120.972 120.400 0.128 0.000 2.273 190 K HA 0.626 4.946 4.320 0.000 0.000 0.206 190 K C 0.760 177.389 176.600 0.048 0.000 1.072 190 K CA 1.307 57.632 56.287 0.063 0.000 0.953 190 K CB 0.211 32.736 32.500 0.040 0.000 1.043 190 K HN 0.549 nan 8.250 nan 0.000 0.477 191 V N 0.180 120.120 119.914 0.043 0.000 2.509 191 V HA 0.617 4.737 4.120 0.000 0.000 0.289 191 V C -0.227 175.875 176.094 0.013 0.000 1.026 191 V CA -1.001 61.313 62.300 0.024 0.000 0.872 191 V CB 0.416 32.247 31.823 0.014 0.000 1.017 191 V HN 0.877 nan 8.190 nan 0.000 0.436 192 Y N 2.208 122.512 120.300 0.006 0.000 2.299 192 Y HA 0.859 5.409 4.550 0.000 0.000 0.326 192 Y C 0.409 176.300 175.900 -0.015 0.000 1.164 192 Y CA -0.824 57.267 58.100 -0.015 0.000 1.234 192 Y CB 1.226 39.674 38.460 -0.021 0.000 1.219 192 Y HN 1.980 nan 8.280 nan 0.000 0.497 193 A N 1.675 124.480 122.820 -0.024 0.000 2.350 193 A HA 0.654 4.974 4.320 0.000 0.000 0.324 193 A C -0.746 176.823 177.584 -0.025 0.000 1.118 193 A CA -0.485 51.538 52.037 -0.023 0.000 0.783 193 A CB 0.757 19.743 19.000 -0.023 0.000 1.236 193 A HN 1.200 nan 8.150 nan 0.000 0.457 194 c N 1.144 119.730 118.600 -0.024 0.000 2.376 194 c HA 0.902 5.472 4.570 0.000 0.000 0.335 194 c C 0.550 174.620 174.090 -0.033 0.000 1.229 194 c CA 0.445 56.758 56.329 -0.026 0.000 1.867 194 c CB 0.692 43.191 42.510 -0.019 0.000 2.319 194 c HN 1.086 nan 8.230 nan 0.000 0.515 195 E N 0.394 120.572 120.200 -0.036 0.000 2.321 195 E HA 0.741 5.091 4.350 0.000 0.000 0.278 195 E C -1.343 175.228 176.600 -0.050 0.000 0.902 195 E CA -0.115 56.260 56.400 -0.042 0.000 0.758 195 E CB 1.046 30.723 29.700 -0.038 0.000 1.213 195 E HN 1.444 nan 8.360 nan 0.000 0.426 196 V N 0.449 120.326 119.914 -0.061 0.000 2.769 196 V HA 0.929 5.049 4.120 0.000 0.000 0.312 196 V C 0.487 176.533 176.094 -0.079 0.000 1.061 196 V CA -0.265 61.986 62.300 -0.081 0.000 0.931 196 V CB 2.183 33.939 31.823 -0.111 0.000 1.010 196 V HN 1.055 nan 8.190 nan 0.000 0.433 197 T N 0.676 115.179 114.554 -0.084 0.000 2.781 197 T HA 0.684 5.034 4.350 0.000 0.000 0.305 197 T C -0.258 174.389 174.700 -0.090 0.000 1.001 197 T CA 0.545 62.602 62.100 -0.073 0.000 0.950 197 T CB -0.377 68.457 68.868 -0.056 0.000 0.955 197 T HN 2.132 nan 8.240 nan 0.000 0.471 198 H N 2.755 121.776 119.070 -0.081 0.000 2.505 198 H HA 0.562 5.118 4.556 0.000 0.000 0.338 198 H C 1.069 176.369 175.328 -0.048 0.000 1.057 198 H CA -0.323 55.674 56.048 -0.085 0.000 1.202 198 H CB 1.428 31.134 29.762 -0.094 0.000 1.466 198 H HN 0.929 nan 8.280 nan 0.000 0.499 199 Q N 2.252 122.030 119.800 -0.036 0.000 2.230 199 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 199 Q C 1.905 177.907 176.000 0.002 0.000 0.963 199 Q CA 1.599 57.394 55.803 -0.014 0.000 0.866 199 Q CB 0.157 28.890 28.738 -0.009 0.000 0.931 199 Q HN 0.670 nan 8.270 nan 0.000 0.452 200 G N 0.405 109.212 108.800 0.012 0.000 3.124 200 G HA2 0.363 4.323 3.960 0.000 0.000 0.212 200 G HA3 0.363 4.323 3.960 0.000 0.000 0.212 200 G C 0.315 175.224 174.900 0.014 0.000 1.181 200 G CA 0.543 45.660 45.100 0.028 0.000 0.803 200 G HN 0.350 nan 8.290 nan 0.000 0.529 201 L N -1.821 119.400 121.223 -0.003 0.000 2.535 201 L HA 0.993 5.333 4.340 0.000 0.000 0.259 201 L C 2.068 178.933 176.870 -0.009 0.000 1.263 201 L CA 0.407 55.242 54.840 -0.008 0.000 1.282 201 L CB -0.201 41.847 42.059 -0.019 0.000 1.901 201 L HN 0.254 nan 8.230 nan 0.000 0.572 202 S N -1.313 114.380 115.700 -0.012 0.000 2.327 202 S HA 0.356 4.826 4.470 0.000 0.000 0.213 202 S C 1.192 175.782 174.600 -0.016 0.000 1.032 202 S CA 2.577 60.770 58.200 -0.012 0.000 0.960 202 S CB -0.129 63.065 63.200 -0.011 0.000 0.900 202 S HN 2.682 nan 8.310 nan 0.000 0.469 203 S N -0.925 114.762 115.700 -0.021 0.000 4.714 203 S HA 0.081 4.551 4.470 0.000 0.000 0.036 203 S C -3.008 171.575 174.600 -0.029 0.000 0.862 203 S CA -0.181 58.005 58.200 -0.022 0.000 0.895 203 S CB -2.275 60.914 63.200 -0.019 0.000 0.316 203 S HN 0.162 nan 8.310 nan 0.000 0.805 204 P HA 0.007 nan 4.420 nan 0.000 0.067 204 P C 0.224 177.500 177.300 -0.040 0.000 0.625 204 P CA 0.620 63.697 63.100 -0.039 0.000 1.069 204 P CB -0.515 31.164 31.700 -0.035 0.000 1.688 205 V N 2.189 122.077 119.914 -0.044 0.000 2.539 205 V HA -0.057 4.063 4.120 0.000 0.000 0.300 205 V C 1.319 177.385 176.094 -0.046 0.000 1.019 205 V CA 0.785 63.058 62.300 -0.044 0.000 1.160 205 V CB 0.307 32.101 31.823 -0.047 0.000 0.901 205 V HN 0.402 nan 8.190 nan 0.000 0.481 206 T N 6.738 121.267 114.554 -0.041 0.000 2.738 206 T HA 0.306 4.657 4.350 0.000 0.000 0.298 206 T C -0.375 174.297 174.700 -0.046 0.000 0.962 206 T CA -0.642 61.434 62.100 -0.040 0.000 0.972 206 T CB 0.054 68.902 68.868 -0.033 0.000 0.928 206 T HN 0.620 nan 8.240 nan 0.000 0.474 207 K N 4.049 124.418 120.400 -0.052 0.000 2.535 207 K HA 0.532 4.852 4.320 0.000 0.000 0.253 207 K C -1.078 175.488 176.600 -0.056 0.000 0.953 207 K CA -0.456 55.791 56.287 -0.066 0.000 0.863 207 K CB 1.739 34.183 32.500 -0.094 0.000 1.111 207 K HN 0.699 nan 8.250 nan 0.000 0.431 208 S N 1.887 117.558 115.700 -0.048 0.000 2.790 208 S HA 0.906 5.376 4.470 0.000 0.000 0.292 208 S C -1.637 172.948 174.600 -0.025 0.000 1.197 208 S CA -0.307 57.875 58.200 -0.031 0.000 0.851 208 S CB 0.904 64.090 63.200 -0.023 0.000 1.217 208 S HN 0.399 nan 8.310 nan 0.000 0.526 209 F N 0.548 120.490 119.950 -0.012 0.000 2.693 209 F HA 0.658 5.185 4.527 0.000 0.000 0.309 209 F C -1.176 174.625 175.800 0.002 0.000 1.129 209 F CA -1.323 56.674 58.000 -0.005 0.000 0.948 209 F CB 0.716 39.715 39.000 -0.000 0.000 1.315 209 F HN 0.633 nan 8.300 nan 0.000 0.447 210 N N 1.578 120.281 118.700 0.005 0.000 2.499 210 N HA 0.591 5.332 4.740 0.000 0.000 0.281 210 N C -0.095 175.423 175.510 0.013 0.000 1.098 210 N CA -0.064 52.992 53.050 0.010 0.000 0.979 210 N CB 1.645 40.138 38.487 0.009 0.000 1.121 210 N HN 1.188 nan 8.380 nan 0.000 0.466 211 R N 0.352 120.863 120.500 0.018 0.000 2.215 211 R HA 0.707 5.047 4.340 0.000 0.000 0.337 211 R C 0.344 176.655 176.300 0.018 0.000 1.010 211 R CA -0.475 55.636 56.100 0.019 0.000 0.871 211 R CB 0.064 30.378 30.300 0.022 0.000 1.134 211 R HN 0.882 nan 8.270 nan 0.000 0.477 212 G N -0.095 108.714 108.800 0.014 0.000 2.219 212 G HA2 0.682 4.642 3.960 0.000 0.000 0.304 212 G HA3 0.682 4.642 3.960 0.000 0.000 0.304 212 G C -0.281 174.626 174.900 0.011 0.000 1.712 212 G CA 0.450 45.558 45.100 0.013 0.000 0.905 212 G HN 2.219 nan 8.290 nan 0.000 0.706 213 A N 0.000 122.826 122.820 0.010 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.042 52.037 0.009 0.000 0.836 213 A CB 0.000 19.005 19.000 0.009 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486