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 3m33_1_A DATA FIRST_RESID 5 DATA SEQUENCE RESYDRLARE LGGYRHPWAR VLSGPDPELT FDLWLSRLLT PQTRVLEAGC DATA SEQUENCE GHGPDAARFG PQAARWAAYD FSPELLKLAR ANAPHADVYE WNGKGELPAG DATA SEQUENCE LGAPFGLIVS RRGPTSVILR LPELAAPDAH FLYVGPRLNV PEVPERLAAV DATA SEQUENCE GWDIVAEDHV SVLAHAPTWE DWQXRGEFXG KLARRADWDA EATVRGXPYR DATA SEQUENCE EERHLVLARQ L 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.366 176.300 0.110 0.000 0.893 5 R CA 0.000 56.146 56.100 0.077 0.000 0.921 5 R CB 0.000 30.339 30.300 0.065 0.000 0.687 6 E N 0.337 120.579 120.200 0.069 0.000 2.216 6 E HA -0.028 4.320 4.350 -0.004 0.000 0.192 6 E C 0.976 177.604 176.600 0.046 0.000 0.988 6 E CA 1.619 58.050 56.400 0.051 0.000 0.834 6 E CB 0.238 29.956 29.700 0.029 0.000 0.772 6 E HN 0.652 nan 8.360 nan 0.000 0.479 7 S N 0.037 115.774 115.700 0.062 0.000 2.419 7 S HA -0.144 4.324 4.470 -0.004 0.000 0.233 7 S C 1.539 176.186 174.600 0.079 0.000 1.016 7 S CA 0.916 59.150 58.200 0.055 0.000 0.974 7 S CB -0.336 62.897 63.200 0.055 0.000 0.786 7 S HN 0.473 nan 8.310 nan 0.000 0.492 8 Y N 2.295 122.591 120.300 -0.007 0.000 2.206 8 Y HA -0.120 4.428 4.550 -0.004 0.000 0.292 8 Y C 1.815 177.708 175.900 -0.011 0.000 1.123 8 Y CA 1.353 59.447 58.100 -0.010 0.000 1.142 8 Y CB -0.216 38.238 38.460 -0.010 0.000 1.006 8 Y HN 0.095 nan 8.280 nan 0.000 0.518 9 D N 0.363 120.629 120.400 -0.223 0.000 2.092 9 D HA -0.206 4.432 4.640 -0.004 0.000 0.193 9 D C 2.190 178.347 176.300 -0.237 0.000 0.994 9 D CA 1.141 54.964 54.000 -0.296 0.000 0.828 9 D CB -0.370 40.373 40.800 -0.094 0.000 0.963 9 D HN 0.235 nan 8.370 nan 0.000 0.450 10 R N 0.255 120.680 120.500 -0.125 0.000 2.097 10 R HA -0.157 4.181 4.340 -0.004 0.000 0.236 10 R C 2.342 178.576 176.300 -0.110 0.000 1.135 10 R CA 0.789 56.838 56.100 -0.085 0.000 0.934 10 R CB -1.016 29.263 30.300 -0.036 0.000 0.846 10 R HN 0.207 nan 8.270 nan 0.000 0.431 11 L N 0.740 121.892 121.223 -0.118 0.000 2.013 11 L HA -0.198 4.140 4.340 -0.004 0.000 0.212 11 L C 2.352 179.115 176.870 -0.179 0.000 1.073 11 L CA 2.404 57.176 54.840 -0.114 0.000 0.753 11 L CB -0.914 41.106 42.059 -0.065 0.000 0.890 11 L HN 0.246 nan 8.230 nan 0.000 0.432 12 A N -0.748 121.876 122.820 -0.326 0.000 1.877 12 A HA -0.220 4.098 4.320 -0.004 0.000 0.216 12 A C 2.400 179.864 177.584 -0.200 0.000 1.186 12 A CA 1.774 53.611 52.037 -0.333 0.000 0.620 12 A CB -0.562 18.075 19.000 -0.604 0.000 0.822 12 A HN 0.504 nan 8.150 nan 0.000 0.443 13 R N -0.360 120.035 120.500 -0.175 0.000 2.091 13 R HA -0.156 4.181 4.340 -0.004 0.000 0.238 13 R C 2.151 178.398 176.300 -0.087 0.000 1.136 13 R CA 1.694 57.730 56.100 -0.107 0.000 0.959 13 R CB -0.338 29.912 30.300 -0.084 0.000 0.856 13 R HN 0.692 nan 8.270 nan 0.000 0.437 14 E N 0.550 120.702 120.200 -0.079 0.000 2.046 14 E HA -0.113 4.234 4.350 -0.004 0.000 0.190 14 E C 2.120 178.708 176.600 -0.019 0.000 0.982 14 E CA 0.876 57.254 56.400 -0.037 0.000 0.800 14 E CB -0.042 29.651 29.700 -0.012 0.000 0.756 14 E HN 0.292 nan 8.360 nan 0.000 0.449 15 L N 0.145 121.313 121.223 -0.092 0.000 2.201 15 L HA -0.052 4.285 4.340 -0.004 0.000 0.212 15 L C 2.267 179.120 176.870 -0.028 0.000 1.105 15 L CA 1.032 55.767 54.840 -0.174 0.000 0.775 15 L CB -0.393 41.457 42.059 -0.348 0.000 0.913 15 L HN 0.183 nan 8.230 nan 0.000 0.440 16 G N -0.788 107.981 108.800 -0.051 0.000 3.042 16 G HA2 0.069 4.027 3.960 -0.004 0.000 0.212 16 G HA3 0.069 4.027 3.960 -0.004 0.000 0.212 16 G C 1.486 176.355 174.900 -0.052 0.000 1.166 16 G CA 0.408 45.484 45.100 -0.041 0.000 0.767 16 G HN 0.405 nan 8.290 nan 0.000 0.546 17 G N 0.531 109.273 108.800 -0.096 0.000 2.507 17 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.221 17 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.221 17 G C 1.090 175.716 174.900 -0.457 0.000 1.119 17 G CA 0.690 45.610 45.100 -0.300 0.000 0.751 17 G HN 0.500 nan 8.290 nan 0.000 0.574 18 Y N 0.076 120.391 120.300 0.025 0.000 2.607 18 Y HA 0.456 5.004 4.550 -0.003 0.000 0.266 18 Y C 1.242 177.085 175.900 -0.095 0.000 1.178 18 Y CA -0.475 57.614 58.100 -0.017 0.000 1.226 18 Y CB 0.391 38.829 38.460 -0.038 0.000 1.144 18 Y HN 0.001 nan 8.280 nan 0.000 0.528 19 R N -1.198 119.277 120.500 -0.043 0.000 2.912 19 R HA 0.405 4.743 4.340 -0.004 0.000 0.262 19 R C -0.961 175.147 176.300 -0.320 0.000 1.057 19 R CA -1.078 54.896 56.100 -0.211 0.000 0.981 19 R CB 1.194 31.387 30.300 -0.178 0.000 1.201 19 R HN 0.274 nan 8.270 nan 0.000 0.484 20 H N 1.102 119.802 119.070 -0.617 0.000 2.722 20 H HA 0.070 4.624 4.556 -0.003 0.000 0.328 20 H C -1.489 173.280 175.328 -0.931 0.000 1.067 20 H CA -1.915 53.411 56.048 -1.202 0.000 1.447 20 H CB 1.057 29.671 29.762 -1.913 0.000 1.469 20 H HN 0.303 nan 8.280 nan 0.000 0.544 21 P HA -0.062 nan 4.420 nan 0.000 0.231 21 P C -0.422 176.840 177.300 -0.064 0.000 1.168 21 P CA 0.410 63.414 63.100 -0.160 0.000 0.779 21 P CB 0.161 31.882 31.700 0.036 0.000 0.844 22 W N 0.167 121.403 121.300 -0.107 0.000 2.283 22 W HA 0.697 5.355 4.660 -0.003 0.000 0.341 22 W C -0.312 176.207 176.519 0.001 0.000 1.206 22 W CA -1.484 55.819 57.345 -0.070 0.000 1.294 22 W CB 0.081 29.468 29.460 -0.122 0.000 1.154 22 W HN -0.142 nan 8.180 nan 0.000 0.613 23 A N 3.966 126.918 122.820 0.220 0.000 2.477 23 A HA 0.611 4.929 4.320 -0.004 0.000 0.246 23 A C 0.120 177.892 177.584 0.313 0.000 1.078 23 A CA -0.604 51.535 52.037 0.170 0.000 0.770 23 A CB 0.018 19.115 19.000 0.162 0.000 1.011 23 A HN 0.790 nan 8.150 nan 0.000 0.494 24 R N 0.849 121.480 120.500 0.219 0.000 2.643 24 R HA 0.612 4.950 4.340 -0.004 0.000 0.269 24 R C -2.290 174.133 176.300 0.205 0.000 1.037 24 R CA -0.684 55.614 56.100 0.330 0.000 0.894 24 R CB 1.017 31.560 30.300 0.406 0.000 1.238 24 R HN 0.337 nan 8.270 nan 0.000 0.459 25 V N 3.550 123.600 119.914 0.226 0.000 2.448 25 V HA 0.371 4.489 4.120 -0.004 0.000 0.295 25 V C 0.271 176.444 176.094 0.132 0.000 1.025 25 V CA -0.936 61.454 62.300 0.150 0.000 0.859 25 V CB 1.674 33.580 31.823 0.139 0.000 0.988 25 V HN 0.562 nan 8.190 nan 0.000 0.431 26 L N 3.347 124.614 121.223 0.074 0.000 2.367 26 L HA 0.273 4.611 4.340 -0.004 0.000 0.275 26 L C 1.354 178.255 176.870 0.052 0.000 1.129 26 L CA 0.216 55.078 54.840 0.036 0.000 0.839 26 L CB 1.195 43.261 42.059 0.011 0.000 1.133 26 L HN 0.674 nan 8.230 nan 0.000 0.453 27 S N 1.083 116.812 115.700 0.047 0.000 2.528 27 S HA 0.159 4.627 4.470 -0.004 0.000 0.219 27 S C 0.584 175.198 174.600 0.023 0.000 0.985 27 S CA 0.494 58.729 58.200 0.057 0.000 0.914 27 S CB 0.298 63.549 63.200 0.084 0.000 0.776 27 S HN 0.882 nan 8.310 nan 0.000 0.526 28 G N 1.178 109.981 108.800 0.005 0.000 3.022 28 G HA2 0.584 4.542 3.960 -0.004 0.000 0.284 28 G HA3 0.584 4.542 3.960 -0.004 0.000 0.284 28 G C -3.251 171.646 174.900 -0.004 0.000 1.375 28 G CA -1.502 43.598 45.100 0.000 0.000 0.902 28 G HN -0.052 nan 8.290 nan 0.000 0.538 29 P HA 0.106 nan 4.420 nan 0.000 0.266 29 P C -0.354 176.936 177.300 -0.017 0.000 1.195 29 P CA -0.205 62.890 63.100 -0.009 0.000 0.768 29 P CB 0.519 32.214 31.700 -0.009 0.000 0.838 30 D N 4.460 124.849 120.400 -0.018 0.000 2.531 30 D HA -0.057 4.581 4.640 -0.004 0.000 0.239 30 D C -1.247 175.030 176.300 -0.039 0.000 1.144 30 D CA -1.030 52.952 54.000 -0.029 0.000 0.869 30 D CB 0.610 41.394 40.800 -0.028 0.000 1.160 30 D HN 0.235 nan 8.370 nan 0.000 0.484 31 P HA -0.007 nan 4.420 nan 0.000 0.242 31 P C 0.248 177.496 177.300 -0.086 0.000 1.197 31 P CA 0.613 63.680 63.100 -0.055 0.000 0.765 31 P CB 0.308 31.985 31.700 -0.038 0.000 0.936 32 E N -0.709 119.440 120.200 -0.086 0.000 2.481 32 E HA 0.154 4.502 4.350 -0.004 0.000 0.198 32 E C 1.711 178.297 176.600 -0.022 0.000 1.027 32 E CA -0.219 56.128 56.400 -0.088 0.000 0.900 32 E CB -0.168 29.450 29.700 -0.136 0.000 0.993 32 E HN 0.225 nan 8.360 nan 0.000 0.482 33 L N 0.543 121.744 121.223 -0.036 0.000 2.079 33 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 33 L C 2.277 179.108 176.870 -0.064 0.000 1.081 33 L CA 1.343 56.170 54.840 -0.020 0.000 0.752 33 L CB -0.586 41.459 42.059 -0.023 0.000 0.896 33 L HN 0.168 nan 8.230 nan 0.000 0.433 34 T N -0.518 113.937 114.554 -0.164 0.000 2.821 34 T HA -0.190 4.158 4.350 -0.004 0.000 0.267 34 T C 1.574 175.956 174.700 -0.531 0.000 1.046 34 T CA 1.169 63.046 62.100 -0.371 0.000 1.139 34 T CB -0.330 68.227 68.868 -0.518 0.000 0.871 34 T HN 0.260 nan 8.240 nan 0.000 0.454 35 F N 2.552 122.206 119.950 -0.493 0.000 2.134 35 F HA -0.140 4.385 4.527 -0.004 0.000 0.299 35 F C 1.795 177.483 175.800 -0.186 0.000 1.097 35 F CA 1.352 59.128 58.000 -0.374 0.000 1.264 35 F CB -0.259 38.562 39.000 -0.298 0.000 1.001 35 F HN 0.023 nan 8.300 nan 0.000 0.479 36 D N 0.689 121.104 120.400 0.025 0.000 2.117 36 D HA -0.182 4.456 4.640 -0.004 0.000 0.197 36 D C 2.521 178.824 176.300 0.005 0.000 0.987 36 D CA 1.401 55.433 54.000 0.053 0.000 0.829 36 D CB -0.585 40.356 40.800 0.236 0.000 0.961 36 D HN 0.319 nan 8.370 nan 0.000 0.460 37 L N -0.452 120.778 121.223 0.011 0.000 2.012 37 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 37 L C 2.443 179.397 176.870 0.140 0.000 1.073 37 L CA 1.101 55.987 54.840 0.078 0.000 0.748 37 L CB -0.417 41.697 42.059 0.091 0.000 0.891 37 L HN 0.191 nan 8.230 nan 0.000 0.431 38 W N -0.205 120.988 121.300 -0.178 0.000 2.358 38 W HA -0.185 4.473 4.660 -0.004 0.000 0.303 38 W C 2.343 178.668 176.519 -0.323 0.000 1.208 38 W CA 0.474 57.680 57.345 -0.231 0.000 1.274 38 W CB -1.057 28.252 29.460 -0.251 0.000 1.138 38 W HN 0.119 nan 8.180 nan 0.000 0.515 39 L N 0.436 121.501 121.223 -0.263 0.000 2.017 39 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 39 L C 2.598 179.340 176.870 -0.212 0.000 1.073 39 L CA 2.590 57.169 54.840 -0.435 0.000 0.745 39 L CB -1.576 39.944 42.059 -0.899 0.000 0.894 39 L HN -0.065 nan 8.230 nan 0.000 0.432 40 S N -0.583 115.076 115.700 -0.069 0.000 2.370 40 S HA -0.235 4.233 4.470 -0.004 0.000 0.226 40 S C 2.173 176.800 174.600 0.045 0.000 1.033 40 S CA 1.484 59.748 58.200 0.107 0.000 1.011 40 S CB -0.279 63.037 63.200 0.194 0.000 0.852 40 S HN 0.573 nan 8.310 nan 0.000 0.457 41 R N 0.084 120.588 120.500 0.007 0.000 2.120 41 R HA 0.061 4.399 4.340 -0.004 0.000 0.234 41 R C 2.042 178.307 176.300 -0.059 0.000 1.123 41 R CA 1.270 57.357 56.100 -0.021 0.000 0.975 41 R CB -0.361 29.913 30.300 -0.042 0.000 0.866 41 R HN 0.419 nan 8.270 nan 0.000 0.446 42 L N 0.688 121.855 121.223 -0.094 0.000 2.554 42 L HA 0.068 4.406 4.340 -0.004 0.000 0.226 42 L C 0.362 177.214 176.870 -0.029 0.000 1.137 42 L CA 0.163 54.932 54.840 -0.119 0.000 0.863 42 L CB 0.088 42.028 42.059 -0.199 0.000 0.985 42 L HN 0.051 nan 8.230 nan 0.000 0.451 43 L N 0.157 121.391 121.223 0.019 0.000 2.275 43 L HA 0.381 4.718 4.340 -0.004 0.000 0.288 43 L C 0.304 177.216 176.870 0.069 0.000 1.046 43 L CA -0.249 54.639 54.840 0.080 0.000 0.805 43 L CB 1.361 43.511 42.059 0.151 0.000 1.193 43 L HN 0.066 nan 8.230 nan 0.000 0.426 44 T N -0.703 113.895 114.554 0.073 0.000 2.901 44 T HA 0.465 4.813 4.350 -0.004 0.000 0.293 44 T C -2.444 172.297 174.700 0.069 0.000 1.084 44 T CA -1.986 60.150 62.100 0.059 0.000 1.008 44 T CB 2.169 71.064 68.868 0.044 0.000 1.170 44 T HN 0.188 nan 8.240 nan 0.000 0.509 45 P HA 0.085 nan 4.420 nan 0.000 0.239 45 P C 0.656 177.992 177.300 0.059 0.000 1.184 45 P CA 0.636 63.768 63.100 0.055 0.000 0.760 45 P CB 0.016 31.738 31.700 0.037 0.000 0.884 46 Q N -2.106 117.729 119.800 0.058 0.000 2.319 46 Q HA 0.110 4.448 4.340 -0.004 0.000 0.209 46 Q C 0.303 176.346 176.000 0.073 0.000 0.884 46 Q CA 0.448 56.285 55.803 0.057 0.000 0.938 46 Q CB -0.470 28.293 28.738 0.042 0.000 1.098 46 Q HN 0.072 nan 8.270 nan 0.000 0.517 47 T N 2.451 117.059 114.554 0.090 0.000 2.814 47 T HA 0.234 4.582 4.350 -0.004 0.000 0.297 47 T C -0.068 174.715 174.700 0.138 0.000 0.956 47 T CA -0.365 61.800 62.100 0.107 0.000 1.123 47 T CB 0.454 69.387 68.868 0.109 0.000 0.902 47 T HN 0.019 nan 8.240 nan 0.000 0.528 48 R N 3.026 123.615 120.500 0.149 0.000 2.202 48 R HA 0.453 4.791 4.340 -0.004 0.000 0.334 48 R C -0.803 175.669 176.300 0.287 0.000 1.036 48 R CA -0.476 55.758 56.100 0.224 0.000 0.878 48 R CB 0.617 31.021 30.300 0.174 0.000 1.067 48 R HN 0.351 nan 8.270 nan 0.000 0.457 49 V N 4.468 124.479 119.914 0.162 0.000 2.483 49 V HA 0.376 4.494 4.120 -0.004 0.000 0.295 49 V C -0.296 175.494 176.094 -0.507 0.000 1.035 49 V CA -1.018 61.156 62.300 -0.211 0.000 0.896 49 V CB 1.852 33.334 31.823 -0.569 0.000 0.986 49 V HN 0.512 nan 8.190 nan 0.000 0.447 50 L N 3.840 124.587 121.223 -0.793 0.000 2.325 50 L HA 0.579 4.917 4.340 -0.004 0.000 0.281 50 L C -0.287 176.206 176.870 -0.627 0.000 1.004 50 L CA 0.105 54.375 54.840 -0.950 0.000 0.823 50 L CB 1.493 42.729 42.059 -1.373 0.000 1.236 50 L HN 0.804 nan 8.230 nan 0.000 0.415 51 E N 4.288 124.150 120.200 -0.563 0.000 2.113 51 E HA 0.634 4.982 4.350 -0.004 0.000 0.273 51 E C -1.123 175.236 176.600 -0.401 0.000 0.924 51 E CA -0.819 55.340 56.400 -0.402 0.000 0.764 51 E CB 1.468 31.025 29.700 -0.239 0.000 1.104 51 E HN 0.816 nan 8.360 nan 0.000 0.406 52 A N 3.082 125.662 122.820 -0.401 0.000 2.320 52 A HA 0.551 4.869 4.320 -0.004 0.000 0.287 52 A C 0.725 177.999 177.584 -0.516 0.000 1.181 52 A CA 0.341 51.958 52.037 -0.701 0.000 0.831 52 A CB 0.347 19.204 19.000 -0.238 0.000 1.102 52 A HN 0.902 nan 8.150 nan 0.000 0.513 53 G N 1.041 109.486 108.800 -0.592 0.000 2.368 53 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.290 53 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.290 53 G C 0.746 175.438 174.900 -0.346 0.000 1.098 53 G CA 0.460 45.397 45.100 -0.271 0.000 1.073 53 G HN 2.164 nan 8.290 nan 0.000 0.511 54 C N -0.326 118.872 119.300 -0.171 0.000 2.500 54 C HA 0.536 4.994 4.460 -0.004 0.000 0.273 54 C C 2.606 177.567 174.990 -0.048 0.000 1.428 54 C CA 0.464 59.425 59.018 -0.095 0.000 1.766 54 C CB -1.242 26.522 27.740 0.040 0.000 1.817 54 C HN 2.469 nan 8.230 nan 0.000 0.543 55 G N 2.187 111.057 108.800 0.115 0.000 2.634 55 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.309 55 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.309 55 G C 0.536 175.538 174.900 0.170 0.000 1.265 55 G CA 0.967 46.235 45.100 0.281 0.000 0.998 55 G HN 1.166 nan 8.290 nan 0.000 0.551 56 H N 1.932 121.067 119.070 0.110 0.000 2.538 56 H HA 0.388 4.942 4.556 -0.003 0.000 0.286 56 H C 1.636 176.986 175.328 0.037 0.000 1.035 56 H CA 0.679 56.765 56.048 0.064 0.000 1.169 56 H CB -0.548 29.244 29.762 0.050 0.000 1.417 56 H HN 2.322 nan 8.280 nan 0.000 0.567 57 G N 2.219 110.894 108.800 -0.207 0.000 2.149 57 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.235 57 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.235 57 G C -1.261 173.502 174.900 -0.230 0.000 1.018 57 G CA 0.102 45.105 45.100 -0.162 0.000 0.728 57 G HN 0.445 nan 8.290 nan 0.000 0.508 58 P HA -0.035 nan 4.420 nan 0.000 0.216 58 P C 1.103 178.331 177.300 -0.121 0.000 1.153 58 P CA 1.409 64.371 63.100 -0.229 0.000 0.848 58 P CB 0.193 31.756 31.700 -0.230 0.000 0.787 59 D N -0.262 120.103 120.400 -0.058 0.000 2.162 59 D HA -0.001 4.637 4.640 -0.004 0.000 0.203 59 D C 2.157 178.279 176.300 -0.297 0.000 0.967 59 D CA 1.115 55.151 54.000 0.060 0.000 0.840 59 D CB -0.531 40.421 40.800 0.252 0.000 0.972 59 D HN 0.043 nan 8.370 nan 0.000 0.482 60 A N 1.332 123.931 122.820 -0.368 0.000 1.917 60 A HA -0.148 4.170 4.320 -0.004 0.000 0.219 60 A C 2.310 179.631 177.584 -0.438 0.000 1.182 60 A CA 2.396 53.952 52.037 -0.802 0.000 0.633 60 A CB -0.629 18.196 19.000 -0.291 0.000 0.819 60 A HN 0.249 nan 8.150 nan 0.000 0.448 61 A N -0.722 121.959 122.820 -0.232 0.000 1.897 61 A HA -0.080 4.238 4.320 -0.004 0.000 0.215 61 A C 2.267 179.761 177.584 -0.150 0.000 1.181 61 A CA 1.622 53.606 52.037 -0.088 0.000 0.620 61 A CB -0.398 18.552 19.000 -0.084 0.000 0.821 61 A HN 0.565 nan 8.150 nan 0.000 0.443 62 R N -2.212 118.136 120.500 -0.254 0.000 2.100 62 R HA 0.044 4.382 4.340 -0.004 0.000 0.220 62 R C 1.156 177.108 176.300 -0.578 0.000 1.091 62 R CA 1.428 57.286 56.100 -0.403 0.000 0.986 62 R CB -0.144 29.884 30.300 -0.452 0.000 0.888 62 R HN 0.464 nan 8.270 nan 0.000 0.444 63 F N -1.093 118.626 119.950 -0.385 0.000 2.712 63 F HA 0.357 4.882 4.527 -0.004 0.000 0.297 63 F C 2.126 177.653 175.800 -0.455 0.000 1.114 63 F CA 0.325 58.107 58.000 -0.363 0.000 1.305 63 F CB -0.082 38.737 39.000 -0.300 0.000 1.086 63 F HN 0.112 nan 8.300 nan 0.000 0.599 64 G N 1.943 110.387 108.800 -0.594 0.000 2.505 64 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.220 64 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.220 64 G C -0.805 173.961 174.900 -0.223 0.000 1.145 64 G CA 0.948 45.825 45.100 -0.371 0.000 0.761 64 G HN 0.211 nan 8.290 nan 0.000 0.571 65 P HA 0.019 nan 4.420 nan 0.000 0.230 65 P C 1.583 178.800 177.300 -0.139 0.000 1.158 65 P CA 0.825 63.665 63.100 -0.434 0.000 0.769 65 P CB 0.136 31.579 31.700 -0.429 0.000 0.807 66 Q N -1.163 118.610 119.800 -0.045 0.000 2.432 66 Q HA 0.156 4.494 4.340 -0.004 0.000 0.205 66 Q C 0.697 176.757 176.000 0.100 0.000 0.945 66 Q CA -0.014 55.810 55.803 0.036 0.000 0.924 66 Q CB 0.055 28.840 28.738 0.078 0.000 1.016 66 Q HN 0.163 nan 8.270 nan 0.000 0.503 67 A N -0.543 122.374 122.820 0.162 0.000 2.281 67 A HA 0.632 4.950 4.320 -0.004 0.000 0.329 67 A C 0.766 178.450 177.584 0.165 0.000 1.122 67 A CA 0.161 52.324 52.037 0.210 0.000 0.850 67 A CB 0.669 19.889 19.000 0.367 0.000 1.207 67 A HN 0.229 nan 8.150 nan 0.000 0.495 68 A N -0.027 122.885 122.820 0.153 0.000 1.930 68 A HA 0.177 4.495 4.320 -0.004 0.000 0.217 68 A C 1.259 178.944 177.584 0.168 0.000 1.175 68 A CA 1.737 53.851 52.037 0.129 0.000 0.627 68 A CB -0.115 18.948 19.000 0.105 0.000 0.815 68 A HN 0.801 nan 8.150 nan 0.000 0.443 69 R N -1.933 118.701 120.500 0.224 0.000 2.566 69 R HA 0.301 4.639 4.340 -0.004 0.000 0.271 69 R C -2.196 174.328 176.300 0.372 0.000 1.071 69 R CA -0.625 55.642 56.100 0.279 0.000 0.915 69 R CB 0.966 31.408 30.300 0.237 0.000 1.228 69 R HN 0.442 nan 8.270 nan 0.000 0.449 70 W N 5.488 126.916 121.300 0.213 0.000 2.363 70 W HA 0.583 5.241 4.660 -0.003 0.000 0.314 70 W C -1.371 175.260 176.519 0.187 0.000 0.994 70 W CA -0.438 57.021 57.345 0.190 0.000 1.449 70 W CB 1.301 30.886 29.460 0.209 0.000 1.248 70 W HN 0.727 nan 8.180 nan 0.000 0.409 71 A N 3.853 126.756 122.820 0.139 0.000 2.327 71 A HA 0.845 5.163 4.320 -0.004 0.000 0.283 71 A C -0.795 176.824 177.584 0.058 0.000 1.127 71 A CA -0.267 51.907 52.037 0.229 0.000 0.810 71 A CB 0.979 20.160 19.000 0.302 0.000 1.066 71 A HN 0.867 nan 8.150 nan 0.000 0.492 72 A N 0.975 123.963 122.820 0.281 0.000 2.549 72 A HA 0.772 5.089 4.320 -0.004 0.000 0.297 72 A C -1.125 176.679 177.584 0.367 0.000 1.061 72 A CA -0.481 51.679 52.037 0.205 0.000 0.690 72 A CB 0.997 20.166 19.000 0.281 0.000 1.287 72 A HN 1.917 nan 8.150 nan 0.000 0.402 73 Y N -0.341 120.090 120.300 0.218 0.000 2.562 73 Y HA 0.902 5.450 4.550 -0.003 0.000 0.345 73 Y C -1.060 174.978 175.900 0.230 0.000 1.045 73 Y CA -1.061 57.206 58.100 0.280 0.000 1.028 73 Y CB 1.669 40.367 38.460 0.398 0.000 1.297 73 Y HN 0.612 nan 8.280 nan 0.000 0.463 74 D N 0.852 121.505 120.400 0.422 0.000 2.677 74 D HA 0.196 4.834 4.640 -0.004 0.000 0.298 74 D C -0.695 175.838 176.300 0.389 0.000 1.250 74 D CA -0.614 53.605 54.000 0.365 0.000 0.888 74 D CB 2.046 43.002 40.800 0.260 0.000 1.397 74 D HN 0.531 nan 8.370 nan 0.000 0.461 75 F N 0.975 121.048 119.950 0.206 0.000 2.179 75 F HA 0.158 4.683 4.527 -0.004 0.000 0.292 75 F C 1.239 177.114 175.800 0.125 0.000 1.089 75 F CA 0.632 58.724 58.000 0.153 0.000 1.295 75 F CB 0.010 39.067 39.000 0.096 0.000 1.041 75 F HN 0.182 nan 8.300 nan 0.000 0.487 76 S N 1.942 117.730 115.700 0.146 0.000 2.465 76 S HA 0.132 4.600 4.470 -0.004 0.000 0.280 76 S C -1.592 172.991 174.600 -0.029 0.000 1.232 76 S CA -1.303 56.913 58.200 0.027 0.000 1.066 76 S CB 0.632 63.918 63.200 0.143 0.000 0.929 76 S HN 0.007 nan 8.310 nan 0.000 0.494 77 P HA -0.077 nan 4.420 nan 0.000 0.216 77 P C 1.285 178.579 177.300 -0.010 0.000 1.153 77 P CA 0.906 63.969 63.100 -0.061 0.000 0.848 77 P CB 0.164 31.813 31.700 -0.085 0.000 0.787 78 E N -0.564 119.636 120.200 -0.000 0.000 2.047 78 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 78 E C 2.000 178.621 176.600 0.034 0.000 0.987 78 E CA 0.743 57.152 56.400 0.015 0.000 0.799 78 E CB -1.183 28.526 29.700 0.015 0.000 0.752 78 E HN 0.140 nan 8.360 nan 0.000 0.449 79 L N 1.214 122.469 121.223 0.054 0.000 2.043 79 L HA -0.176 4.162 4.340 -0.004 0.000 0.212 79 L C 2.309 179.236 176.870 0.094 0.000 1.075 79 L CA 1.419 56.312 54.840 0.088 0.000 0.752 79 L CB -0.588 41.544 42.059 0.121 0.000 0.891 79 L HN 0.083 nan 8.230 nan 0.000 0.432 80 L N -1.099 120.170 121.223 0.076 0.000 2.131 80 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 80 L C 2.527 179.421 176.870 0.040 0.000 1.092 80 L CA 1.220 56.099 54.840 0.066 0.000 0.759 80 L CB -0.639 41.455 42.059 0.059 0.000 0.903 80 L HN 0.286 nan 8.230 nan 0.000 0.435 81 K N 0.343 120.761 120.400 0.030 0.000 2.032 81 K HA -0.176 4.142 4.320 -0.004 0.000 0.209 81 K C 2.087 178.702 176.600 0.025 0.000 1.048 81 K CA 1.272 57.569 56.287 0.018 0.000 0.927 81 K CB -0.274 32.234 32.500 0.013 0.000 0.712 81 K HN 0.269 nan 8.250 nan 0.000 0.441 82 L N 0.439 121.689 121.223 0.046 0.000 2.046 82 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 82 L C 2.635 179.544 176.870 0.064 0.000 1.077 82 L CA 1.151 56.028 54.840 0.062 0.000 0.747 82 L CB -0.696 41.421 42.059 0.096 0.000 0.896 82 L HN 0.216 nan 8.230 nan 0.000 0.432 83 A N 0.249 123.109 122.820 0.066 0.000 1.902 83 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 83 A C 2.417 179.992 177.584 -0.015 0.000 1.181 83 A CA 1.420 53.476 52.037 0.032 0.000 0.623 83 A CB -0.449 18.578 19.000 0.045 0.000 0.818 83 A HN 0.317 nan 8.150 nan 0.000 0.443 84 R N -0.563 119.928 120.500 -0.014 0.000 2.081 84 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 84 R C 2.486 178.758 176.300 -0.048 0.000 1.131 84 R CA 1.253 57.328 56.100 -0.043 0.000 0.960 84 R CB -0.481 29.797 30.300 -0.036 0.000 0.856 84 R HN 0.512 nan 8.270 nan 0.000 0.436 85 A N 1.373 124.180 122.820 -0.022 0.000 1.933 85 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 85 A C 1.924 179.495 177.584 -0.021 0.000 1.175 85 A CA 1.592 53.620 52.037 -0.016 0.000 0.628 85 A CB -0.535 18.465 19.000 0.001 0.000 0.814 85 A HN 0.239 nan 8.150 nan 0.000 0.444 86 N N 0.095 118.784 118.700 -0.018 0.000 2.188 86 N HA 0.007 4.745 4.740 -0.004 0.000 0.184 86 N C 0.326 175.794 175.510 -0.070 0.000 1.018 86 N CA 1.306 54.344 53.050 -0.020 0.000 0.858 86 N CB -0.192 38.297 38.487 0.004 0.000 0.989 86 N HN 0.362 nan 8.380 nan 0.000 0.426 87 A N -0.169 122.564 122.820 -0.146 0.000 2.815 87 A HA 0.482 4.800 4.320 -0.004 0.000 0.318 87 A C -2.012 175.316 177.584 -0.426 0.000 1.186 87 A CA -1.073 50.751 52.037 -0.356 0.000 0.754 87 A CB 1.128 19.840 19.000 -0.480 0.000 1.151 87 A HN 0.016 nan 8.150 nan 0.000 0.452 88 P HA -0.195 nan 4.420 nan 0.000 0.218 88 P C 1.232 178.474 177.300 -0.097 0.000 1.149 88 P CA 1.522 64.557 63.100 -0.107 0.000 0.817 88 P CB -0.112 31.587 31.700 -0.003 0.000 0.785 89 H N -1.045 118.033 119.070 0.013 0.000 2.495 89 H HA 0.253 4.807 4.556 -0.004 0.000 0.287 89 H C 0.681 176.059 175.328 0.083 0.000 1.033 89 H CA 0.310 56.383 56.048 0.041 0.000 1.307 89 H CB -0.750 29.032 29.762 0.033 0.000 1.401 89 H HN -0.035 nan 8.280 nan 0.000 0.555 90 A N 1.819 124.459 122.820 -0.300 0.000 2.371 90 A HA 0.166 4.484 4.320 -0.004 0.000 0.257 90 A C -0.417 177.197 177.584 0.050 0.000 1.089 90 A CA -0.484 51.553 52.037 -0.000 0.000 0.794 90 A CB 0.415 19.389 19.000 -0.043 0.000 1.029 90 A HN 0.269 nan 8.150 nan 0.000 0.488 91 D N 1.514 122.005 120.400 0.151 0.000 2.373 91 D HA 0.424 5.062 4.640 -0.004 0.000 0.227 91 D C -0.759 175.525 176.300 -0.026 0.000 1.091 91 D CA 0.174 54.198 54.000 0.040 0.000 0.840 91 D CB 1.448 42.366 40.800 0.197 0.000 1.060 91 D HN 0.130 nan 8.370 nan 0.000 0.502 92 V N 3.543 123.317 119.914 -0.233 0.000 2.459 92 V HA 0.378 4.496 4.120 -0.004 0.000 0.295 92 V C -0.711 175.204 176.094 -0.297 0.000 1.029 92 V CA -0.692 61.548 62.300 -0.101 0.000 0.874 92 V CB 0.871 32.684 31.823 -0.017 0.000 0.985 92 V HN 0.356 nan 8.190 nan 0.000 0.438 93 Y N 1.497 121.900 120.300 0.172 0.000 2.462 93 Y HA 0.467 5.014 4.550 -0.004 0.000 0.346 93 Y C 0.237 176.270 175.900 0.222 0.000 0.976 93 Y CA -0.803 57.394 58.100 0.161 0.000 1.044 93 Y CB 1.849 40.392 38.460 0.139 0.000 1.230 93 Y HN 0.604 nan 8.280 nan 0.000 0.455 94 E N 2.853 123.234 120.200 0.301 0.000 2.089 94 E HA 0.228 4.576 4.350 -0.004 0.000 0.284 94 E C -1.758 175.055 176.600 0.355 0.000 1.023 94 E CA -0.354 56.191 56.400 0.242 0.000 0.819 94 E CB 0.638 30.393 29.700 0.091 0.000 1.076 94 E HN 0.593 nan 8.360 nan 0.000 0.396 95 W N 4.812 126.211 121.300 0.165 0.000 3.479 95 W HA 0.211 4.870 4.660 -0.001 0.000 0.304 95 W C -0.611 176.054 176.519 0.242 0.000 1.243 95 W CA -1.096 56.309 57.345 0.100 0.000 1.202 95 W CB 0.801 30.172 29.460 -0.148 0.000 1.346 95 W HN 0.480 nan 8.180 nan 0.000 0.539 96 N N 2.268 120.944 118.700 -0.040 0.000 2.322 96 N HA 0.214 4.951 4.740 -0.004 0.000 0.194 96 N C 1.207 176.331 175.510 -0.643 0.000 1.126 96 N CA 0.561 53.544 53.050 -0.112 0.000 0.845 96 N CB 0.194 38.710 38.487 0.050 0.000 0.976 96 N HN 1.086 nan 8.380 nan 0.000 0.475 97 G N -0.570 107.157 108.800 -1.790 0.000 2.162 97 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.260 97 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.260 97 G C -0.144 173.996 174.900 -1.265 0.000 0.976 97 G CA 0.729 44.570 45.100 -2.099 0.000 0.655 97 G HN 0.520 nan 8.290 nan 0.000 0.533 98 K N -0.535 119.427 120.400 -0.731 0.000 2.295 98 K HA 0.745 5.063 4.320 -0.004 0.000 0.239 98 K C 1.045 177.782 176.600 0.229 0.000 0.991 98 K CA 0.550 56.763 56.287 -0.124 0.000 0.845 98 K CB 1.508 33.951 32.500 -0.095 0.000 1.197 98 K HN 1.404 nan 8.250 nan 0.000 0.441 99 G N 0.865 109.770 108.800 0.174 0.000 2.569 99 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.259 99 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.259 99 G C -0.734 174.297 174.900 0.219 0.000 1.263 99 G CA -0.352 44.854 45.100 0.177 0.000 0.928 99 G HN 0.584 nan 8.290 nan 0.000 0.572 100 E N -0.128 120.144 120.200 0.121 0.000 2.390 100 E HA 0.400 4.748 4.350 -0.004 0.000 0.261 100 E C 0.758 177.269 176.600 -0.149 0.000 1.076 100 E CA -0.321 56.085 56.400 0.009 0.000 0.905 100 E CB 0.442 30.123 29.700 -0.032 0.000 0.984 100 E HN 0.466 nan 8.360 nan 0.000 0.427 101 L N 3.415 124.451 121.223 -0.312 0.000 2.456 101 L HA 0.142 4.480 4.340 -0.004 0.000 0.272 101 L C -1.946 174.507 176.870 -0.696 0.000 1.189 101 L CA -1.806 52.593 54.840 -0.734 0.000 0.846 101 L CB -0.399 41.365 42.059 -0.493 0.000 1.111 101 L HN 0.282 nan 8.230 nan 0.000 0.475 102 P HA -0.001 nan 4.420 nan 0.000 0.264 102 P C -0.552 176.526 177.300 -0.370 0.000 1.183 102 P CA -0.110 62.643 63.100 -0.579 0.000 0.763 102 P CB 0.499 31.836 31.700 -0.605 0.000 0.807 103 A N 3.147 125.854 122.820 -0.188 0.000 2.520 103 A HA 0.434 4.752 4.320 -0.004 0.000 0.245 103 A C 1.531 179.078 177.584 -0.062 0.000 1.072 103 A CA 0.631 52.602 52.037 -0.110 0.000 0.761 103 A CB -1.106 17.867 19.000 -0.046 0.000 1.004 103 A HN 0.902 nan 8.150 nan 0.000 0.499 104 G N 1.084 109.845 108.800 -0.066 0.000 2.176 104 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.253 104 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.253 104 G C 0.758 175.614 174.900 -0.073 0.000 0.979 104 G CA 0.626 45.732 45.100 0.011 0.000 0.641 104 G HN 1.365 nan 8.290 nan 0.000 0.530 105 L N 0.708 121.731 121.223 -0.334 0.000 2.013 105 L HA 0.309 4.647 4.340 -0.004 0.000 0.212 105 L C 2.334 179.149 176.870 -0.092 0.000 1.073 105 L CA 3.416 57.944 54.840 -0.519 0.000 0.753 105 L CB -0.431 41.361 42.059 -0.444 0.000 0.890 105 L HN 1.765 nan 8.230 nan 0.000 0.432 106 G N -2.433 106.299 108.800 -0.114 0.000 2.131 106 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.201 106 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.201 106 G C 0.479 175.047 174.900 -0.554 0.000 1.000 106 G CA 0.269 45.262 45.100 -0.179 0.000 0.680 106 G HN 0.862 nan 8.290 nan 0.000 0.514 107 A N 0.355 122.855 122.820 -0.533 0.000 2.547 107 A HA 0.555 4.873 4.320 -0.004 0.000 0.233 107 A C -0.623 176.690 177.584 -0.451 0.000 1.067 107 A CA 0.543 52.177 52.037 -0.672 0.000 0.763 107 A CB -0.012 18.887 19.000 -0.169 0.000 1.007 107 A HN 0.447 nan 8.150 nan 0.000 0.506 108 P HA 0.672 nan 4.420 nan 0.000 0.281 108 P C -1.085 175.918 177.300 -0.494 0.000 1.264 108 P CA -0.320 62.592 63.100 -0.314 0.000 0.824 108 P CB 0.582 32.218 31.700 -0.108 0.000 1.092 109 F N -1.422 118.551 119.950 0.038 0.000 2.546 109 F HA 0.513 5.039 4.527 -0.001 0.000 0.320 109 F C 1.583 177.422 175.800 0.065 0.000 1.076 109 F CA -0.357 57.666 58.000 0.039 0.000 0.928 109 F CB 1.671 40.687 39.000 0.027 0.000 1.189 109 F HN 0.395 nan 8.300 nan 0.000 0.465 110 G N 0.865 109.812 108.800 0.244 0.000 2.683 110 G HA2 0.215 4.173 3.960 -0.004 0.000 0.213 110 G HA3 0.215 4.173 3.960 -0.004 0.000 0.213 110 G C -0.572 174.451 174.900 0.205 0.000 1.142 110 G CA 0.445 45.655 45.100 0.182 0.000 0.793 110 G HN 0.373 nan 8.290 nan 0.000 0.534 111 L N 0.360 121.693 121.223 0.183 0.000 2.464 111 L HA 0.699 5.037 4.340 -0.004 0.000 0.266 111 L C -1.789 175.091 176.870 0.016 0.000 0.965 111 L CA -0.950 53.956 54.840 0.109 0.000 0.833 111 L CB 2.216 44.281 42.059 0.011 0.000 1.296 111 L HN -0.118 nan 8.230 nan 0.000 0.405 112 I N 5.593 126.204 120.570 0.067 0.000 2.389 112 I HA 0.634 4.802 4.170 -0.004 0.000 0.288 112 I C -0.564 175.504 176.117 -0.083 0.000 0.999 112 I CA -0.470 60.831 61.300 0.002 0.000 1.129 112 I CB 1.846 39.961 38.000 0.192 0.000 1.288 112 I HN 0.378 nan 8.210 nan 0.000 0.444 113 V N 5.322 125.117 119.914 -0.198 0.000 2.823 113 V HA 0.835 4.953 4.120 -0.004 0.000 0.312 113 V C -0.917 175.097 176.094 -0.133 0.000 1.072 113 V CA -0.141 62.032 62.300 -0.213 0.000 0.937 113 V CB 2.295 33.992 31.823 -0.210 0.000 1.013 113 V HN 0.730 nan 8.190 nan 0.000 0.430 114 S N 5.816 121.470 115.700 -0.077 0.000 2.720 114 S HA 0.470 4.938 4.470 -0.004 0.000 0.278 114 S C -0.838 173.676 174.600 -0.143 0.000 1.172 114 S CA -0.735 57.442 58.200 -0.038 0.000 1.019 114 S CB 0.898 64.184 63.200 0.143 0.000 1.049 114 S HN 0.921 nan 8.310 nan 0.000 0.483 115 R N 3.839 124.181 120.500 -0.263 0.000 2.296 115 R HA 0.373 4.711 4.340 -0.004 0.000 0.327 115 R C 0.144 176.189 176.300 -0.425 0.000 1.137 115 R CA -0.055 55.724 56.100 -0.535 0.000 1.020 115 R CB -0.182 29.833 30.300 -0.476 0.000 1.110 115 R HN 0.905 nan 8.270 nan 0.000 0.499 116 R N 0.986 121.216 120.500 -0.451 0.000 3.770 116 R HA -0.200 4.138 4.340 -0.004 0.000 0.305 116 R C 0.373 176.739 176.300 0.111 0.000 1.184 116 R CA 0.775 56.779 56.100 -0.160 0.000 0.823 116 R CB -1.763 28.483 30.300 -0.089 0.000 1.285 116 R HN 0.823 nan 8.270 nan 0.000 0.499 117 G N 0.461 109.305 108.800 0.074 0.000 2.736 117 G HA2 0.603 4.560 3.960 -0.004 0.000 0.229 117 G HA3 0.603 4.560 3.960 -0.004 0.000 0.229 117 G C -2.360 172.669 174.900 0.216 0.000 1.380 117 G CA -1.065 44.105 45.100 0.118 0.000 1.040 117 G HN -0.072 nan 8.290 nan 0.000 0.568 118 P HA 0.137 nan 4.420 nan 0.000 0.266 118 P C 0.636 177.994 177.300 0.096 0.000 1.195 118 P CA 0.368 63.529 63.100 0.101 0.000 0.768 118 P CB 0.963 32.706 31.700 0.071 0.000 0.838 119 T N -3.251 111.310 114.554 0.011 0.000 3.010 119 T HA 0.001 4.349 4.350 -0.004 0.000 0.257 119 T C 1.475 176.096 174.700 -0.131 0.000 1.020 119 T CA 0.562 62.605 62.100 -0.095 0.000 0.938 119 T CB -0.636 68.111 68.868 -0.202 0.000 1.049 119 T HN 0.319 nan 8.240 nan 0.000 0.522 120 S N 1.156 116.801 115.700 -0.091 0.000 2.447 120 S HA -0.025 4.443 4.470 -0.004 0.000 0.233 120 S C 1.943 176.470 174.600 -0.121 0.000 1.006 120 S CA 0.670 58.802 58.200 -0.113 0.000 0.957 120 S CB -0.819 62.318 63.200 -0.104 0.000 0.773 120 S HN 0.315 nan 8.310 nan 0.000 0.507 121 V N 1.802 121.670 119.914 -0.077 0.000 2.720 121 V HA -0.080 4.037 4.120 -0.004 0.000 0.256 121 V C 1.990 177.966 176.094 -0.198 0.000 1.082 121 V CA 1.534 63.812 62.300 -0.037 0.000 1.101 121 V CB -0.690 31.202 31.823 0.115 0.000 0.693 121 V HN 0.638 nan 8.190 nan 0.000 0.479 122 I N -0.342 120.005 120.570 -0.372 0.000 2.264 122 I HA -0.272 3.895 4.170 -0.004 0.000 0.248 122 I C 2.156 177.996 176.117 -0.461 0.000 1.111 122 I CA 1.771 62.685 61.300 -0.644 0.000 1.382 122 I CB -0.243 37.336 38.000 -0.701 0.000 1.060 122 I HN 0.295 nan 8.210 nan 0.000 0.418 123 L N 0.199 121.252 121.223 -0.283 0.000 2.465 123 L HA -0.070 4.268 4.340 -0.004 0.000 0.224 123 L C 1.932 178.716 176.870 -0.144 0.000 1.145 123 L CA 0.460 55.181 54.840 -0.197 0.000 0.834 123 L CB -0.379 41.600 42.059 -0.133 0.000 0.944 123 L HN 0.218 nan 8.230 nan 0.000 0.451 124 R N -0.233 120.191 120.500 -0.127 0.000 2.334 124 R HA 0.169 4.507 4.340 -0.004 0.000 0.216 124 R C 1.888 178.144 176.300 -0.074 0.000 0.905 124 R CA 0.111 56.183 56.100 -0.047 0.000 1.064 124 R CB -0.268 30.066 30.300 0.057 0.000 1.046 124 R HN 0.370 nan 8.270 nan 0.000 0.508 125 L N 1.237 122.328 121.223 -0.220 0.000 2.043 125 L HA -0.150 4.188 4.340 -0.004 0.000 0.212 125 L C -0.615 176.247 176.870 -0.014 0.000 1.075 125 L CA 1.729 56.413 54.840 -0.260 0.000 0.752 125 L CB -1.464 40.078 42.059 -0.862 0.000 0.891 125 L HN 0.069 nan 8.230 nan 0.000 0.432 126 P HA -0.179 nan 4.420 nan 0.000 0.218 126 P C 1.011 178.356 177.300 0.075 0.000 1.148 126 P CA 1.338 64.497 63.100 0.098 0.000 0.822 126 P CB 0.038 31.774 31.700 0.060 0.000 0.784 127 E N -1.500 118.727 120.200 0.047 0.000 2.385 127 E HA 0.076 4.424 4.350 -0.004 0.000 0.194 127 E C 1.651 178.291 176.600 0.066 0.000 1.013 127 E CA 0.413 56.838 56.400 0.042 0.000 0.866 127 E CB -0.164 29.550 29.700 0.024 0.000 0.832 127 E HN 0.269 nan 8.360 nan 0.000 0.500 128 L N 0.000 121.290 121.223 0.111 0.000 2.537 128 L HA 0.293 4.631 4.340 -0.004 0.000 0.224 128 L C 0.887 177.915 176.870 0.264 0.000 1.065 128 L CA -0.277 54.688 54.840 0.209 0.000 0.860 128 L CB 0.404 42.596 42.059 0.222 0.000 1.086 128 L HN -0.056 nan 8.230 nan 0.000 0.482 129 A N 0.837 123.799 122.820 0.237 0.000 2.301 129 A HA 0.699 5.017 4.320 -0.004 0.000 0.298 129 A C 0.286 177.981 177.584 0.185 0.000 1.185 129 A CA -0.294 51.920 52.037 0.295 0.000 0.830 129 A CB 0.528 19.837 19.000 0.516 0.000 1.112 129 A HN 0.176 nan 8.150 nan 0.000 0.508 130 A N 3.663 126.565 122.820 0.136 0.000 2.386 130 A HA 0.597 4.915 4.320 -0.004 0.000 0.246 130 A C -2.343 175.267 177.584 0.043 0.000 1.089 130 A CA -1.121 50.951 52.037 0.059 0.000 0.790 130 A CB -0.650 18.372 19.000 0.035 0.000 1.042 130 A HN 0.623 nan 8.150 nan 0.000 0.497 131 P HA 0.246 nan 4.420 nan 0.000 0.268 131 P C -0.703 176.545 177.300 -0.086 0.000 1.205 131 P CA 0.389 63.455 63.100 -0.057 0.000 0.771 131 P CB 0.314 31.982 31.700 -0.052 0.000 0.858 132 D N -1.490 118.806 120.400 -0.173 0.000 3.090 132 D HA -0.168 4.469 4.640 -0.004 0.000 0.215 132 D C 0.280 176.459 176.300 -0.201 0.000 1.140 132 D CA 1.363 55.236 54.000 -0.212 0.000 0.937 132 D CB -1.805 38.918 40.800 -0.127 0.000 1.108 132 D HN 0.539 nan 8.370 nan 0.000 0.420 133 A N -0.340 122.410 122.820 -0.117 0.000 2.406 133 A HA 0.441 4.759 4.320 -0.004 0.000 0.243 133 A C 0.168 177.728 177.584 -0.040 0.000 1.082 133 A CA 0.266 52.331 52.037 0.047 0.000 0.786 133 A CB 0.370 19.521 19.000 0.253 0.000 1.029 133 A HN 0.288 nan 8.150 nan 0.000 0.495 134 H N -1.143 118.043 119.070 0.194 0.000 2.533 134 H HA 0.562 5.116 4.556 -0.004 0.000 0.343 134 H C -1.143 174.435 175.328 0.416 0.000 1.160 134 H CA -0.046 56.154 56.048 0.254 0.000 1.218 134 H CB 1.537 31.356 29.762 0.095 0.000 1.566 134 H HN 0.598 nan 8.280 nan 0.000 0.522 135 F N 3.021 123.246 119.950 0.459 0.000 2.467 135 F HA 0.458 4.983 4.527 -0.004 0.000 0.336 135 F C -1.828 174.102 175.800 0.217 0.000 1.123 135 F CA -1.089 57.057 58.000 0.245 0.000 0.964 135 F CB 0.786 39.851 39.000 0.108 0.000 1.136 135 F HN 0.367 nan 8.300 nan 0.000 0.447 136 L N 8.381 129.266 121.223 -0.562 0.000 2.356 136 L HA 0.562 4.900 4.340 -0.004 0.000 0.277 136 L C -2.236 174.376 176.870 -0.430 0.000 0.996 136 L CA -0.745 53.883 54.840 -0.352 0.000 0.822 136 L CB 1.449 43.389 42.059 -0.198 0.000 1.256 136 L HN 0.668 nan 8.230 nan 0.000 0.413 137 Y N 4.248 124.375 120.300 -0.289 0.000 2.504 137 Y HA 0.722 5.270 4.550 -0.004 0.000 0.344 137 Y C -1.883 174.018 175.900 0.001 0.000 1.023 137 Y CA -0.912 57.083 58.100 -0.175 0.000 1.020 137 Y CB 2.000 40.331 38.460 -0.215 0.000 1.282 137 Y HN 0.493 nan 8.280 nan 0.000 0.454 138 V N 5.530 124.870 119.914 -0.957 0.000 2.638 138 V HA 0.900 5.018 4.120 -0.004 0.000 0.306 138 V C -0.450 174.876 176.094 -1.278 0.000 1.052 138 V CA 0.069 61.807 62.300 -0.937 0.000 0.885 138 V CB 1.361 32.676 31.823 -0.845 0.000 0.999 138 V HN 1.077 nan 8.190 nan 0.000 0.424 139 G N 5.561 113.929 108.800 -0.720 0.000 2.441 139 G HA2 0.670 4.628 3.960 -0.004 0.000 0.334 139 G HA3 0.670 4.628 3.960 -0.004 0.000 0.334 139 G C -2.351 172.516 174.900 -0.054 0.000 1.161 139 G CA -1.384 43.561 45.100 -0.259 0.000 0.935 139 G HN 0.595 nan 8.290 nan 0.000 0.488 140 P HA 0.174 nan 4.420 nan 0.000 0.256 140 P C 0.120 177.553 177.300 0.221 0.000 1.384 140 P CA 0.079 63.243 63.100 0.107 0.000 0.879 140 P CB 0.390 32.203 31.700 0.189 0.000 1.403 141 R N -1.366 119.260 120.500 0.209 0.000 2.817 141 R HA 0.352 4.690 4.340 -0.004 0.000 0.268 141 R C 0.764 177.186 176.300 0.204 0.000 1.027 141 R CA -0.958 55.270 56.100 0.213 0.000 0.928 141 R CB 0.670 31.091 30.300 0.201 0.000 1.228 141 R HN -0.203 nan 8.270 nan 0.000 0.469 142 L N 0.826 122.146 121.223 0.161 0.000 2.079 142 L HA -0.001 4.337 4.340 -0.004 0.000 0.210 142 L C -0.101 176.845 176.870 0.127 0.000 1.081 142 L CA 1.992 56.916 54.840 0.141 0.000 0.752 142 L CB -0.333 41.767 42.059 0.069 0.000 0.896 142 L HN 0.591 nan 8.230 nan 0.000 0.433 143 N N -1.701 117.041 118.700 0.070 0.000 2.425 143 N HA 0.333 5.070 4.740 -0.004 0.000 0.289 143 N C -1.744 173.881 175.510 0.192 0.000 1.074 143 N CA -0.473 52.547 53.050 -0.050 0.000 0.905 143 N CB 1.843 40.230 38.487 -0.166 0.000 1.586 143 N HN -0.241 nan 8.380 nan 0.000 0.490 144 V N 6.151 126.362 119.914 0.496 0.000 2.250 144 V HA 0.350 4.468 4.120 -0.004 0.000 0.268 144 V C -1.552 174.717 176.094 0.292 0.000 1.043 144 V CA -1.344 61.182 62.300 0.378 0.000 0.814 144 V CB 1.112 33.189 31.823 0.423 0.000 1.072 144 V HN 0.679 nan 8.190 nan 0.000 0.451 145 P HA -0.165 nan 4.420 nan 0.000 0.216 145 P C 1.287 178.643 177.300 0.092 0.000 1.150 145 P CA 1.212 64.391 63.100 0.131 0.000 0.843 145 P CB 0.393 32.138 31.700 0.075 0.000 0.787 146 E N -0.825 119.407 120.200 0.053 0.000 2.204 146 E HA -0.109 4.239 4.350 -0.004 0.000 0.195 146 E C 1.931 178.505 176.600 -0.043 0.000 0.990 146 E CA 0.726 57.124 56.400 -0.004 0.000 0.821 146 E CB -1.111 28.572 29.700 -0.027 0.000 0.750 146 E HN 0.086 nan 8.360 nan 0.000 0.477 147 V N 1.075 120.964 119.914 -0.041 0.000 2.244 147 V HA -0.159 3.959 4.120 -0.004 0.000 0.244 147 V C -0.846 175.227 176.094 -0.036 0.000 1.042 147 V CA 1.912 64.141 62.300 -0.117 0.000 1.006 147 V CB -1.170 30.530 31.823 -0.205 0.000 0.641 147 V HN 0.211 nan 8.190 nan 0.000 0.446 148 P HA -0.152 nan 4.420 nan 0.000 0.215 148 P C 1.547 178.872 177.300 0.042 0.000 1.153 148 P CA 1.432 64.585 63.100 0.087 0.000 0.853 148 P CB -0.009 31.784 31.700 0.155 0.000 0.788 149 E N -0.459 119.757 120.200 0.028 0.000 2.058 149 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 149 E C 2.187 178.770 176.600 -0.030 0.000 0.997 149 E CA 1.084 57.487 56.400 0.006 0.000 0.801 149 E CB -0.357 29.345 29.700 0.003 0.000 0.746 149 E HN 0.205 nan 8.360 nan 0.000 0.450 150 R N 0.320 120.777 120.500 -0.071 0.000 2.115 150 R HA -0.051 4.287 4.340 -0.004 0.000 0.230 150 R C 2.405 178.614 176.300 -0.152 0.000 1.111 150 R CA 0.742 56.766 56.100 -0.126 0.000 0.976 150 R CB -0.164 30.026 30.300 -0.182 0.000 0.870 150 R HN 0.153 nan 8.270 nan 0.000 0.445 151 L N -0.103 121.040 121.223 -0.135 0.000 2.056 151 L HA -0.119 4.219 4.340 -0.004 0.000 0.207 151 L C 2.620 179.506 176.870 0.026 0.000 1.078 151 L CA 1.135 55.919 54.840 -0.094 0.000 0.749 151 L CB -0.516 41.539 42.059 -0.007 0.000 0.901 151 L HN 0.234 nan 8.230 nan 0.000 0.433 152 A N 0.172 123.011 122.820 0.031 0.000 1.908 152 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 152 A C 2.516 180.119 177.584 0.032 0.000 1.181 152 A CA 1.852 53.918 52.037 0.048 0.000 0.627 152 A CB -0.801 18.222 19.000 0.039 0.000 0.818 152 A HN 0.404 nan 8.150 nan 0.000 0.445 153 A N -0.297 122.521 122.820 -0.003 0.000 2.024 153 A HA 0.022 4.339 4.320 -0.004 0.000 0.220 153 A C 1.899 179.480 177.584 -0.005 0.000 1.164 153 A CA 1.905 53.935 52.037 -0.012 0.000 0.643 153 A CB -0.880 18.097 19.000 -0.037 0.000 0.806 153 A HN 1.201 nan 8.150 nan 0.000 0.451 154 V N -4.126 115.783 119.914 -0.009 0.000 3.444 154 V HA 0.560 4.678 4.120 -0.004 0.000 0.308 154 V C 1.121 177.337 176.094 0.204 0.000 1.371 154 V CA 0.296 62.615 62.300 0.031 0.000 1.141 154 V CB -0.933 30.821 31.823 -0.115 0.000 1.037 154 V HN 1.411 nan 8.190 nan 0.000 0.433 155 G N -0.563 108.340 108.800 0.172 0.000 2.221 155 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.265 155 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.265 155 G C -0.429 174.625 174.900 0.257 0.000 1.041 155 G CA 0.326 45.532 45.100 0.176 0.000 0.807 155 G HN 0.605 nan 8.290 nan 0.000 0.502 156 W N 0.450 121.732 121.300 -0.030 0.000 2.449 156 W HA 0.612 5.269 4.660 -0.005 0.000 0.331 156 W C 0.195 176.711 176.519 -0.005 0.000 1.119 156 W CA -0.887 56.444 57.345 -0.024 0.000 1.240 156 W CB 0.937 30.375 29.460 -0.038 0.000 1.251 156 W HN 0.070 nan 8.180 nan 0.000 0.576 157 D N 2.462 122.932 120.400 0.117 0.000 2.168 157 D HA 0.325 4.963 4.640 -0.004 0.000 0.246 157 D C -0.241 176.138 176.300 0.132 0.000 1.050 157 D CA -0.417 53.634 54.000 0.084 0.000 0.857 157 D CB 1.873 42.672 40.800 -0.001 0.000 1.169 157 D HN 0.080 nan 8.370 nan 0.000 0.453 158 I N 1.835 122.484 120.570 0.132 0.000 2.416 158 I HA -0.051 4.117 4.170 -0.004 0.000 0.288 158 I C 1.673 177.846 176.117 0.092 0.000 1.051 158 I CA -0.252 61.135 61.300 0.145 0.000 1.375 158 I CB 1.239 39.331 38.000 0.154 0.000 1.407 158 I HN 0.266 nan 8.210 nan 0.000 0.516 159 V N 3.219 123.179 119.914 0.077 0.000 3.621 159 V HA 0.554 4.672 4.120 -0.004 0.000 0.263 159 V C 0.602 176.677 176.094 -0.032 0.000 1.272 159 V CA 0.395 62.705 62.300 0.017 0.000 1.080 159 V CB 0.201 32.028 31.823 0.006 0.000 0.816 159 V HN 0.705 nan 8.190 nan 0.000 0.451 160 A N 0.015 122.821 122.820 -0.024 0.000 2.547 160 A HA 0.810 5.128 4.320 -0.004 0.000 0.297 160 A C -0.970 176.726 177.584 0.187 0.000 1.056 160 A CA -0.354 51.654 52.037 -0.048 0.000 0.688 160 A CB 1.863 20.550 19.000 -0.522 0.000 1.282 160 A HN 0.435 nan 8.150 nan 0.000 0.400 161 E N 1.059 121.430 120.200 0.286 0.000 2.321 161 E HA 0.523 4.871 4.350 -0.004 0.000 0.281 161 E C -2.121 174.601 176.600 0.204 0.000 0.910 161 E CA -0.418 56.144 56.400 0.270 0.000 0.770 161 E CB 1.842 31.655 29.700 0.189 0.000 1.225 161 E HN 0.559 nan 8.360 nan 0.000 0.417 162 D N 1.434 121.886 120.400 0.087 0.000 2.787 162 D HA 0.324 4.962 4.640 -0.004 0.000 0.246 162 D C -1.409 174.798 176.300 -0.156 0.000 1.150 162 D CA -0.397 53.597 54.000 -0.010 0.000 0.864 162 D CB 0.967 41.726 40.800 -0.068 0.000 1.481 162 D HN 0.307 nan 8.370 nan 0.000 0.509 163 H N 1.584 120.725 119.070 0.118 0.000 2.638 163 H HA 0.429 4.983 4.556 -0.003 0.000 0.303 163 H C -0.687 174.667 175.328 0.042 0.000 1.034 163 H CA -0.466 55.623 56.048 0.067 0.000 1.225 163 H CB 0.788 30.557 29.762 0.012 0.000 1.394 163 H HN 0.058 nan 8.280 nan 0.000 0.477 164 V N 2.253 122.239 119.914 0.119 0.000 2.581 164 V HA 0.436 4.553 4.120 -0.004 0.000 0.303 164 V C 0.343 176.474 176.094 0.061 0.000 1.041 164 V CA -0.641 61.694 62.300 0.058 0.000 0.907 164 V CB 1.990 33.814 31.823 0.002 0.000 0.994 164 V HN 0.693 nan 8.190 nan 0.000 0.442 165 S N 2.912 118.637 115.700 0.042 0.000 2.614 165 S HA 0.778 5.245 4.470 -0.004 0.000 0.275 165 S C -1.380 173.224 174.600 0.008 0.000 1.161 165 S CA -0.391 57.830 58.200 0.036 0.000 0.969 165 S CB 1.564 64.789 63.200 0.042 0.000 1.059 165 S HN 0.533 nan 8.310 nan 0.000 0.482 166 V N 4.927 124.834 119.914 -0.012 0.000 2.638 166 V HA 0.519 4.637 4.120 -0.004 0.000 0.306 166 V C -0.337 175.698 176.094 -0.098 0.000 1.052 166 V CA -0.923 61.353 62.300 -0.040 0.000 0.885 166 V CB 1.696 33.499 31.823 -0.034 0.000 0.999 166 V HN 0.883 nan 8.190 nan 0.000 0.424 167 L N 4.616 125.776 121.223 -0.104 0.000 2.499 167 L HA 0.617 4.955 4.340 -0.004 0.000 0.273 167 L C 0.331 177.052 176.870 -0.248 0.000 1.195 167 L CA 1.006 55.735 54.840 -0.185 0.000 0.882 167 L CB 0.337 42.321 42.059 -0.125 0.000 1.133 167 L HN 0.923 nan 8.230 nan 0.000 0.483 168 A N 4.648 127.181 122.820 -0.480 0.000 2.485 168 A HA 0.739 5.057 4.320 -0.004 0.000 0.292 168 A C -1.229 176.063 177.584 -0.486 0.000 1.147 168 A CA -0.619 51.170 52.037 -0.413 0.000 0.750 168 A CB 1.136 19.850 19.000 -0.478 0.000 1.331 168 A HN 0.814 nan 8.150 nan 0.000 0.419 169 H N -0.163 118.955 119.070 0.079 0.000 2.600 169 H HA 0.583 5.137 4.556 -0.004 0.000 0.357 169 H C -0.299 175.317 175.328 0.480 0.000 1.106 169 H CA -0.204 56.000 56.048 0.260 0.000 1.193 169 H CB 2.056 31.900 29.762 0.138 0.000 1.594 169 H HN 0.859 nan 8.280 nan 0.000 0.526 170 A N 4.058 127.292 122.820 0.691 0.000 2.302 170 A HA 0.288 4.606 4.320 -0.004 0.000 0.295 170 A C -1.740 176.151 177.584 0.511 0.000 1.235 170 A CA -1.313 51.085 52.037 0.601 0.000 0.876 170 A CB 0.339 19.677 19.000 0.565 0.000 1.133 170 A HN 0.459 nan 8.150 nan 0.000 0.533 171 P HA -0.010 nan 4.420 nan 0.000 0.223 171 P C 0.613 178.173 177.300 0.432 0.000 1.151 171 P CA 1.600 64.906 63.100 0.344 0.000 0.787 171 P CB 0.155 31.998 31.700 0.238 0.000 0.788 172 T N -6.820 107.958 114.554 0.372 0.000 2.883 172 T HA 0.151 4.499 4.350 -0.004 0.000 0.296 172 T C 0.353 174.893 174.700 -0.266 0.000 1.117 172 T CA -0.964 61.257 62.100 0.202 0.000 1.006 172 T CB 0.587 69.519 68.868 0.106 0.000 1.191 172 T HN 0.098 nan 8.240 nan 0.000 0.508 173 W N 1.349 121.987 121.300 -1.104 0.000 2.321 173 W HA -0.217 4.441 4.660 -0.003 0.000 0.306 173 W C 1.127 177.387 176.519 -0.432 0.000 1.217 173 W CA 2.134 58.734 57.345 -1.242 0.000 1.257 173 W CB -0.192 28.569 29.460 -1.166 0.000 1.145 173 W HN 0.858 nan 8.180 nan 0.000 0.509 174 E N 0.823 120.766 120.200 -0.428 0.000 2.085 174 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 174 E C 1.723 178.132 176.600 -0.317 0.000 0.994 174 E CA 2.086 58.240 56.400 -0.409 0.000 0.801 174 E CB -0.755 28.853 29.700 -0.154 0.000 0.743 174 E HN 0.266 nan 8.360 nan 0.000 0.453 175 D N -0.573 119.743 120.400 -0.140 0.000 2.117 175 D HA -0.164 4.474 4.640 -0.004 0.000 0.198 175 D C 1.649 177.867 176.300 -0.137 0.000 0.982 175 D CA 0.620 54.614 54.000 -0.010 0.000 0.828 175 D CB -0.370 40.538 40.800 0.180 0.000 0.967 175 D HN 0.336 nan 8.370 nan 0.000 0.464 176 W N 1.825 122.912 121.300 -0.355 0.000 2.358 176 W HA -0.139 4.518 4.660 -0.003 0.000 0.303 176 W C 1.035 177.210 176.519 -0.574 0.000 1.208 176 W CA 0.637 57.745 57.345 -0.394 0.000 1.274 176 W CB 0.155 29.548 29.460 -0.111 0.000 1.138 176 W HN 0.027 nan 8.180 nan 0.000 0.515 180 G N 1.308 109.586 108.800 -0.871 0.000 2.440 180 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 180 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 180 G C 0.975 175.654 174.900 -0.369 0.000 1.154 180 G CA 1.325 46.041 45.100 -0.640 0.000 0.767 180 G HN 0.480 nan 8.290 nan 0.000 0.552 181 E N -0.566 119.457 120.200 -0.295 0.000 2.047 181 E HA 0.027 4.375 4.350 -0.004 0.000 0.191 181 E C 1.181 177.722 176.600 -0.098 0.000 0.987 181 E CA -0.046 56.253 56.400 -0.168 0.000 0.799 181 E CB -0.088 29.535 29.700 -0.129 0.000 0.752 181 E HN 0.439 nan 8.360 nan 0.000 0.449 185 K N 1.437 121.739 120.400 -0.164 0.000 2.449 185 K HA 0.427 4.745 4.320 -0.004 0.000 0.257 185 K C -0.584 175.905 176.600 -0.184 0.000 0.989 185 K CA -0.980 55.219 56.287 -0.147 0.000 0.916 185 K CB 2.655 35.068 32.500 -0.146 0.000 1.136 185 K HN 0.149 nan 8.250 nan 0.000 0.439 186 L N 2.673 123.822 121.223 -0.125 0.000 2.559 186 L HA 0.011 4.349 4.340 -0.004 0.000 0.274 186 L C 0.001 176.812 176.870 -0.098 0.000 1.205 186 L CA 0.467 55.239 54.840 -0.114 0.000 0.907 186 L CB 0.088 42.117 42.059 -0.049 0.000 1.153 186 L HN 0.775 nan 8.230 nan 0.000 0.490 187 A N 7.122 129.841 122.820 -0.169 0.000 2.425 187 A HA 0.557 4.875 4.320 -0.004 0.000 0.249 187 A C -0.096 177.655 177.584 0.277 0.000 1.084 187 A CA -0.466 51.537 52.037 -0.056 0.000 0.781 187 A CB 0.112 18.886 19.000 -0.376 0.000 1.019 187 A HN 0.769 nan 8.150 nan 0.000 0.490 188 R N 2.193 122.968 120.500 0.458 0.000 2.480 188 R HA 0.442 4.779 4.340 -0.004 0.000 0.306 188 R C 0.210 176.772 176.300 0.437 0.000 0.958 188 R CA -0.967 55.381 56.100 0.413 0.000 0.861 188 R CB 1.144 31.582 30.300 0.230 0.000 1.171 188 R HN 0.684 nan 8.270 nan 0.000 0.445 189 R N 3.108 123.694 120.500 0.142 0.000 2.139 189 R HA -0.178 4.160 4.340 -0.004 0.000 0.243 189 R C 1.678 177.969 176.300 -0.014 0.000 1.145 189 R CA 2.239 58.155 56.100 -0.307 0.000 0.976 189 R CB -0.835 29.158 30.300 -0.511 0.000 0.866 189 R HN 0.864 nan 8.270 nan 0.000 0.449 190 A N 0.597 123.449 122.820 0.053 0.000 1.865 190 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 190 A C 1.774 179.408 177.584 0.083 0.000 1.191 190 A CA 2.029 54.098 52.037 0.054 0.000 0.623 190 A CB -0.773 18.259 19.000 0.055 0.000 0.826 190 A HN 0.431 nan 8.150 nan 0.000 0.444 191 D N -1.362 119.131 120.400 0.154 0.000 2.144 191 D HA -0.168 4.469 4.640 -0.004 0.000 0.199 191 D C 1.660 178.008 176.300 0.079 0.000 0.984 191 D CA 0.973 55.055 54.000 0.135 0.000 0.834 191 D CB -0.451 40.492 40.800 0.239 0.000 0.955 191 D HN 0.756 nan 8.370 nan 0.000 0.465 192 W N 1.972 123.269 121.300 -0.005 0.000 2.378 192 W HA -0.164 4.494 4.660 -0.004 0.000 0.313 192 W C 1.101 177.561 176.519 -0.098 0.000 1.197 192 W CA 1.135 58.434 57.345 -0.076 0.000 1.304 192 W CB -0.218 29.286 29.460 0.073 0.000 1.148 192 W HN -0.104 nan 8.180 nan 0.000 0.494 193 D N 0.508 120.952 120.400 0.074 0.000 2.221 193 D HA -0.121 4.517 4.640 -0.004 0.000 0.204 193 D C 2.008 178.239 176.300 -0.115 0.000 0.982 193 D CA 1.825 55.809 54.000 -0.027 0.000 0.857 193 D CB -0.362 40.441 40.800 0.006 0.000 0.934 193 D HN 0.214 nan 8.370 nan 0.000 0.475 194 A N -0.508 122.248 122.820 -0.108 0.000 2.229 194 A HA 0.113 4.431 4.320 -0.004 0.000 0.211 194 A C 1.787 179.283 177.584 -0.146 0.000 1.193 194 A CA 0.210 52.186 52.037 -0.102 0.000 0.879 194 A CB 0.421 19.390 19.000 -0.052 0.000 0.911 194 A HN 0.104 nan 8.150 nan 0.000 0.492 195 E N -0.911 119.159 120.200 -0.216 0.000 2.571 195 E HA 0.402 4.750 4.350 -0.004 0.000 0.222 195 E C 0.507 176.896 176.600 -0.351 0.000 0.904 195 E CA 0.233 56.495 56.400 -0.229 0.000 1.157 195 E CB 0.582 30.176 29.700 -0.177 0.000 1.158 195 E HN 0.449 nan 8.360 nan 0.000 0.540 196 A N 1.404 123.876 122.820 -0.581 0.000 2.440 196 A HA 0.319 4.637 4.320 -0.004 0.000 0.251 196 A C 0.643 177.929 177.584 -0.497 0.000 1.089 196 A CA 0.174 51.726 52.037 -0.809 0.000 0.779 196 A CB 0.252 18.188 19.000 -1.774 0.000 1.022 196 A HN 0.310 nan 8.150 nan 0.000 0.492 197 T N -0.859 113.487 114.554 -0.347 0.000 2.898 197 T HA 0.343 4.691 4.350 -0.004 0.000 0.283 197 T C 1.214 175.795 174.700 -0.198 0.000 1.059 197 T CA 0.231 62.198 62.100 -0.223 0.000 0.958 197 T CB 0.365 69.145 68.868 -0.147 0.000 1.594 197 T HN 1.056 nan 8.240 nan 0.000 0.598 198 V N 0.856 120.688 119.914 -0.138 0.000 2.490 198 V HA -0.060 4.058 4.120 -0.004 0.000 0.250 198 V C 2.661 178.695 176.094 -0.100 0.000 1.061 198 V CA 1.626 63.870 62.300 -0.094 0.000 1.064 198 V CB -0.930 30.850 31.823 -0.072 0.000 0.670 198 V HN 0.789 nan 8.190 nan 0.000 0.461 199 R N 0.373 120.761 120.500 -0.188 0.000 2.237 199 R HA 0.279 4.617 4.340 -0.004 0.000 0.219 199 R C 1.049 177.277 176.300 -0.120 0.000 1.080 199 R CA 0.652 56.587 56.100 -0.276 0.000 0.995 199 R CB -0.273 29.584 30.300 -0.738 0.000 0.875 199 R HN 0.727 nan 8.270 nan 0.000 0.462 203 Y N -1.207 119.052 120.300 -0.069 0.000 2.764 203 Y HA 0.803 5.350 4.550 -0.004 0.000 0.331 203 Y C -1.326 174.606 175.900 0.054 0.000 1.280 203 Y CA -1.340 56.810 58.100 0.084 0.000 1.065 203 Y CB 1.201 39.825 38.460 0.272 0.000 1.319 203 Y HN 0.161 nan 8.280 nan 0.000 0.453 204 R N 1.655 122.193 120.500 0.063 0.000 2.393 204 R HA 0.314 4.652 4.340 -0.004 0.000 0.310 204 R C -1.083 175.265 176.300 0.080 0.000 0.968 204 R CA -0.816 55.261 56.100 -0.040 0.000 0.867 204 R CB 1.638 31.969 30.300 0.051 0.000 1.124 204 R HN 0.723 nan 8.270 nan 0.000 0.450 205 E N 3.033 123.219 120.200 -0.024 0.000 2.194 205 E HA 0.159 4.507 4.350 -0.004 0.000 0.284 205 E C -0.387 176.289 176.600 0.126 0.000 1.035 205 E CA -0.012 56.489 56.400 0.168 0.000 0.836 205 E CB 1.318 31.081 29.700 0.104 0.000 1.070 205 E HN 0.399 nan 8.360 nan 0.000 0.401 206 E N 2.816 123.124 120.200 0.179 0.000 2.288 206 E HA 0.523 4.870 4.350 -0.004 0.000 0.268 206 E C -0.243 176.429 176.600 0.120 0.000 0.885 206 E CA -0.976 55.502 56.400 0.130 0.000 0.767 206 E CB 2.160 31.943 29.700 0.138 0.000 1.220 206 E HN 0.117 nan 8.360 nan 0.000 0.427 207 R N 1.068 121.622 120.500 0.091 0.000 2.771 207 R HA 0.379 4.717 4.340 -0.004 0.000 0.274 207 R C -1.073 175.316 176.300 0.148 0.000 0.987 207 R CA -0.705 55.434 56.100 0.066 0.000 0.908 207 R CB 1.863 32.138 30.300 -0.042 0.000 1.213 207 R HN 0.673 nan 8.270 nan 0.000 0.468 208 H N 2.262 121.349 119.070 0.029 0.000 2.762 208 H HA 0.359 4.913 4.556 -0.003 0.000 0.310 208 H C -0.990 174.347 175.328 0.016 0.000 1.004 208 H CA -0.811 55.276 56.048 0.066 0.000 1.267 208 H CB 0.870 30.759 29.762 0.211 0.000 1.437 208 H HN 0.131 nan 8.280 nan 0.000 0.498 209 L N 5.640 126.892 121.223 0.049 0.000 2.307 209 L HA 0.340 4.678 4.340 -0.004 0.000 0.282 209 L C -0.574 176.360 176.870 0.108 0.000 1.051 209 L CA -0.560 54.274 54.840 -0.009 0.000 0.804 209 L CB 1.644 43.585 42.059 -0.197 0.000 1.197 209 L HN 0.398 nan 8.230 nan 0.000 0.431 210 V N 4.211 124.247 119.914 0.203 0.000 2.569 210 V HA 0.474 4.592 4.120 -0.004 0.000 0.301 210 V C -0.952 175.330 176.094 0.314 0.000 1.044 210 V CA -0.582 61.867 62.300 0.247 0.000 0.874 210 V CB 2.106 34.022 31.823 0.155 0.000 1.002 210 V HN 0.503 nan 8.190 nan 0.000 0.424 211 L N 4.881 126.281 121.223 0.295 0.000 2.333 211 L HA 0.991 5.329 4.340 -0.004 0.000 0.280 211 L C -0.048 176.968 176.870 0.243 0.000 1.004 211 L CA 0.013 54.973 54.840 0.200 0.000 0.820 211 L CB 1.365 43.407 42.059 -0.029 0.000 1.247 211 L HN 0.821 nan 8.230 nan 0.000 0.416 212 A N 5.565 128.609 122.820 0.374 0.000 2.479 212 A HA 1.001 5.319 4.320 -0.004 0.000 0.296 212 A C -1.089 176.737 177.584 0.404 0.000 1.121 212 A CA -0.709 51.571 52.037 0.405 0.000 0.743 212 A CB 1.705 21.021 19.000 0.526 0.000 1.323 212 A HN 0.843 nan 8.150 nan 0.000 0.415 213 R N 0.622 121.210 120.500 0.148 0.000 2.690 213 R HA 0.407 4.744 4.340 -0.004 0.000 0.269 213 R C -1.753 174.129 176.300 -0.697 0.000 1.037 213 R CA -0.512 55.367 56.100 -0.369 0.000 0.877 213 R CB 1.058 31.071 30.300 -0.478 0.000 1.255 213 R HN 0.776 nan 8.270 nan 0.000 0.467 214 Q N 3.374 122.386 119.800 -1.313 0.000 2.377 214 Q HA 0.301 4.639 4.340 -0.004 0.000 0.249 214 Q C -0.675 175.017 176.000 -0.513 0.000 1.005 214 Q CA -0.435 54.782 55.803 -0.977 0.000 0.912 214 Q CB 0.762 28.788 28.738 -1.187 0.000 1.223 214 Q HN 0.493 nan 8.270 nan 0.000 0.459 215 L N 0.000 121.031 121.223 -0.320 0.000 2.949 215 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 215 L CA 0.000 54.715 54.840 -0.209 0.000 0.813 215 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502