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 2bes_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 G N 3.427 112.208 108.800 -0.032 0.000 2.406 3 G HA2 0.483 4.443 3.960 0.001 0.000 0.251 3 G HA3 0.483 4.443 3.960 0.001 0.000 0.251 3 G C -0.342 174.630 174.900 0.121 0.000 1.271 3 G CA 0.140 45.234 45.100 -0.010 0.000 0.859 3 G HN 0.274 nan 8.290 nan 0.000 0.540 4 M N 1.800 121.583 119.600 0.305 0.000 2.311 4 M HA 0.376 4.856 4.480 0.001 0.000 0.325 4 M C 0.143 176.468 176.300 0.043 0.000 1.061 4 M CA -0.907 54.457 55.300 0.107 0.000 0.957 4 M CB 2.132 34.724 32.600 -0.013 0.000 1.646 4 M HN 0.582 nan 8.290 nan 0.000 0.434 5 R N 1.722 122.212 120.500 -0.017 0.000 2.389 5 R HA 0.546 4.886 4.340 0.001 0.000 0.295 5 R C -1.424 174.803 176.300 -0.121 0.000 1.075 5 R CA -0.105 55.937 56.100 -0.096 0.000 1.005 5 R CB 0.565 30.794 30.300 -0.118 0.000 0.987 5 R HN 0.566 nan 8.270 nan 0.000 0.452 6 V N 6.090 125.897 119.914 -0.177 0.000 2.482 6 V HA 0.237 4.358 4.120 0.001 0.000 0.295 6 V C -1.197 174.812 176.094 -0.142 0.000 1.026 6 V CA -0.839 61.414 62.300 -0.078 0.000 0.856 6 V CB 1.296 33.115 31.823 -0.007 0.000 1.001 6 V HN 0.677 nan 8.190 nan 0.000 0.424 7 Y N 5.226 125.567 120.300 0.068 0.000 2.365 7 Y HA 0.599 5.149 4.550 0.001 0.000 0.340 7 Y C 0.025 175.966 175.900 0.069 0.000 1.016 7 Y CA -0.340 57.799 58.100 0.065 0.000 1.196 7 Y CB 1.022 39.520 38.460 0.064 0.000 1.167 7 Y HN 0.472 nan 8.280 nan 0.000 0.509 8 L N 3.329 124.659 121.223 0.179 0.000 2.317 8 L HA 0.829 5.169 4.340 0.001 0.000 0.281 8 L C 0.456 177.404 176.870 0.130 0.000 1.024 8 L CA -0.313 54.600 54.840 0.122 0.000 0.810 8 L CB 1.833 43.932 42.059 0.065 0.000 1.240 8 L HN 0.750 nan 8.230 nan 0.000 0.427 9 G N 1.244 110.113 108.800 0.114 0.000 2.620 9 G HA2 0.885 4.846 3.960 0.001 0.000 0.301 9 G HA3 0.885 4.846 3.960 0.001 0.000 0.301 9 G C -1.771 173.177 174.900 0.081 0.000 1.347 9 G CA -0.296 44.885 45.100 0.135 0.000 0.971 9 G HN 0.844 nan 8.290 nan 0.000 0.488 10 A N 1.265 124.095 122.820 0.016 0.000 2.597 10 A HA 0.724 5.045 4.320 0.001 0.000 0.292 10 A C -1.123 176.362 177.584 -0.164 0.000 1.057 10 A CA -0.514 51.509 52.037 -0.022 0.000 0.674 10 A CB 1.542 20.529 19.000 -0.022 0.000 1.278 10 A HN 0.972 nan 8.150 nan 0.000 0.416 11 D N -0.536 119.842 120.400 -0.037 0.000 2.564 11 D HA 0.263 4.903 4.640 0.001 0.000 0.273 11 D C 1.299 177.541 176.300 -0.095 0.000 1.192 11 D CA 0.208 54.181 54.000 -0.046 0.000 1.080 11 D CB -0.117 40.736 40.800 0.087 0.000 1.160 11 D HN 0.730 nan 8.370 nan 0.000 0.607 12 H N -1.193 117.852 119.070 -0.042 0.000 2.422 12 H HA -0.062 4.495 4.556 0.001 0.000 0.298 12 H C 1.458 176.888 175.328 0.170 0.000 1.098 12 H CA 1.590 57.593 56.048 -0.074 0.000 1.315 12 H CB -0.613 28.911 29.762 -0.396 0.000 1.382 12 H HN 0.441 nan 8.280 nan 0.000 0.523 13 A N 1.088 123.713 122.820 -0.327 0.000 2.014 13 A HA 0.082 4.403 4.320 0.001 0.000 0.218 13 A C 2.591 180.177 177.584 0.003 0.000 1.163 13 A CA 1.099 53.085 52.037 -0.085 0.000 0.652 13 A CB -0.670 18.209 19.000 -0.202 0.000 0.808 13 A HN 0.590 nan 8.150 nan 0.000 0.449 14 G N -2.810 105.982 108.800 -0.012 0.000 3.277 14 G HA2 0.185 4.146 3.960 0.001 0.000 0.243 14 G HA3 0.185 4.146 3.960 0.001 0.000 0.243 14 G C 1.000 175.932 174.900 0.054 0.000 1.107 14 G CA 0.550 45.656 45.100 0.010 0.000 0.771 14 G HN 0.474 nan 8.290 nan 0.000 0.544 15 Y N 1.521 121.826 120.300 0.010 0.000 2.163 15 Y HA -0.088 4.462 4.550 0.001 0.000 0.288 15 Y C 2.481 178.403 175.900 0.036 0.000 1.136 15 Y CA 1.881 59.995 58.100 0.023 0.000 1.147 15 Y CB 0.246 38.766 38.460 0.101 0.000 0.987 15 Y HN 0.174 nan 8.280 nan 0.000 0.509 16 E N 0.131 120.319 120.200 -0.020 0.000 2.110 16 E HA -0.188 4.163 4.350 0.001 0.000 0.193 16 E C 2.172 178.683 176.600 -0.148 0.000 0.988 16 E CA 1.209 57.526 56.400 -0.138 0.000 0.804 16 E CB -0.590 29.117 29.700 0.012 0.000 0.745 16 E HN 0.490 nan 8.360 nan 0.000 0.458 17 L N 1.736 122.912 121.223 -0.078 0.000 2.141 17 L HA -0.121 4.220 4.340 0.001 0.000 0.209 17 L C 2.280 179.099 176.870 -0.084 0.000 1.094 17 L CA 1.739 56.542 54.840 -0.062 0.000 0.763 17 L CB -0.361 41.683 42.059 -0.026 0.000 0.908 17 L HN -0.050 nan 8.230 nan 0.000 0.437 18 K N -1.288 119.040 120.400 -0.120 0.000 2.097 18 K HA -0.190 4.131 4.320 0.001 0.000 0.206 18 K C 1.951 178.468 176.600 -0.138 0.000 1.049 18 K CA 1.351 57.570 56.287 -0.113 0.000 0.933 18 K CB 0.001 32.433 32.500 -0.114 0.000 0.717 18 K HN 0.354 nan 8.250 nan 0.000 0.442 19 Q N 0.489 120.145 119.800 -0.239 0.000 2.167 19 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 19 Q C 2.047 177.990 176.000 -0.096 0.000 0.970 19 Q CA 1.318 57.003 55.803 -0.196 0.000 0.855 19 Q CB -0.167 28.398 28.738 -0.289 0.000 0.911 19 Q HN 0.352 nan 8.270 nan 0.000 0.438 20 R N -0.057 120.393 120.500 -0.083 0.000 2.115 20 R HA 0.069 4.410 4.340 0.001 0.000 0.226 20 R C 2.271 178.579 176.300 0.013 0.000 1.100 20 R CA 0.719 56.799 56.100 -0.033 0.000 0.980 20 R CB -0.090 30.184 30.300 -0.042 0.000 0.875 20 R HN 0.215 nan 8.270 nan 0.000 0.445 21 I N 0.114 120.687 120.570 0.005 0.000 2.500 21 I HA -0.195 3.976 4.170 0.001 0.000 0.252 21 I C 1.943 178.107 176.117 0.078 0.000 1.142 21 I CA 0.953 62.288 61.300 0.058 0.000 1.451 21 I CB -0.022 37.995 38.000 0.029 0.000 1.093 21 I HN 0.103 nan 8.210 nan 0.000 0.430 22 I N 0.678 121.264 120.570 0.027 0.000 2.226 22 I HA -0.281 3.890 4.170 0.001 0.000 0.245 22 I C 2.595 178.731 176.117 0.032 0.000 1.100 22 I CA 1.324 62.637 61.300 0.021 0.000 1.374 22 I CB -0.187 37.809 38.000 -0.007 0.000 1.057 22 I HN 0.199 nan 8.210 nan 0.000 0.413 23 E N 0.473 120.694 120.200 0.034 0.000 2.072 23 E HA -0.300 4.051 4.350 0.001 0.000 0.191 23 E C 2.097 178.737 176.600 0.067 0.000 0.985 23 E CA 1.619 58.041 56.400 0.038 0.000 0.801 23 E CB -0.245 29.473 29.700 0.030 0.000 0.750 23 E HN 0.535 nan 8.360 nan 0.000 0.452 24 H N -0.427 118.648 119.070 0.008 0.000 2.389 24 H HA 0.037 4.594 4.556 0.001 0.000 0.299 24 H C 1.845 177.205 175.328 0.054 0.000 1.081 24 H CA 1.738 57.800 56.048 0.023 0.000 1.345 24 H CB -0.127 29.646 29.762 0.019 0.000 1.393 24 H HN 0.202 nan 8.280 nan 0.000 0.520 25 L N -0.100 121.135 121.223 0.020 0.000 2.109 25 L HA -0.093 4.248 4.340 0.001 0.000 0.207 25 L C 2.440 179.318 176.870 0.013 0.000 1.086 25 L CA 1.152 56.014 54.840 0.037 0.000 0.760 25 L CB -0.203 41.902 42.059 0.077 0.000 0.910 25 L HN 0.231 nan 8.230 nan 0.000 0.437 26 K N -0.450 119.944 120.400 -0.010 0.000 2.057 26 K HA -0.152 4.169 4.320 0.001 0.000 0.206 26 K C 2.060 178.622 176.600 -0.063 0.000 1.050 26 K CA 1.002 57.273 56.287 -0.027 0.000 0.935 26 K CB -0.007 32.484 32.500 -0.015 0.000 0.715 26 K HN 0.322 nan 8.250 nan 0.000 0.439 27 Q N -0.176 119.575 119.800 -0.082 0.000 2.378 27 Q HA -0.053 4.287 4.340 0.001 0.000 0.205 27 Q C 1.209 177.122 176.000 -0.145 0.000 0.954 27 Q CA 1.290 57.036 55.803 -0.096 0.000 0.901 27 Q CB 0.368 29.066 28.738 -0.068 0.000 0.981 27 Q HN 0.398 nan 8.270 nan 0.000 0.483 28 T N -4.121 110.313 114.554 -0.200 0.000 3.174 28 T HA 0.443 4.794 4.350 0.001 0.000 0.269 28 T C 1.054 175.533 174.700 -0.368 0.000 1.017 28 T CA 0.301 62.264 62.100 -0.228 0.000 0.899 28 T CB 0.738 69.469 68.868 -0.230 0.000 1.077 28 T HN 0.314 nan 8.240 nan 0.000 0.552 29 G N 1.454 110.071 108.800 -0.305 0.000 2.157 29 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 29 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 29 G C -0.042 174.616 174.900 -0.404 0.000 0.979 29 G CA -0.079 44.816 45.100 -0.341 0.000 0.650 29 G HN 0.698 nan 8.290 nan 0.000 0.529 30 H N -0.065 118.961 119.070 -0.073 0.000 2.570 30 H HA 0.621 5.178 4.556 0.001 0.000 0.342 30 H C -0.149 175.141 175.328 -0.063 0.000 1.245 30 H CA -0.318 55.691 56.048 -0.064 0.000 1.318 30 H CB 1.340 31.065 29.762 -0.060 0.000 1.694 30 H HN 0.298 nan 8.280 nan 0.000 0.592 31 E N 2.429 122.672 120.200 0.072 0.000 2.489 31 E HA 0.232 4.583 4.350 0.001 0.000 0.232 31 E C -2.685 173.884 176.600 -0.053 0.000 0.990 31 E CA -2.020 54.373 56.400 -0.011 0.000 0.768 31 E CB 1.029 30.707 29.700 -0.037 0.000 1.270 31 E HN 0.306 nan 8.360 nan 0.000 0.423 32 P HA 0.241 nan 4.420 nan 0.000 0.279 32 P C -0.445 176.809 177.300 -0.077 0.000 1.239 32 P CA -0.141 62.928 63.100 -0.051 0.000 0.789 32 P CB 1.179 32.874 31.700 -0.008 0.000 0.933 33 I N 2.344 122.847 120.570 -0.112 0.000 2.439 33 I HA 0.210 4.381 4.170 0.001 0.000 0.285 33 I C -0.000 176.141 176.117 0.041 0.000 1.021 33 I CA -0.615 60.641 61.300 -0.074 0.000 1.091 33 I CB 1.776 39.637 38.000 -0.231 0.000 1.242 33 I HN 0.158 nan 8.210 nan 0.000 0.439 34 D N 5.307 125.745 120.400 0.064 0.000 2.316 34 D HA 0.184 4.825 4.640 0.001 0.000 0.245 34 D C 0.442 176.823 176.300 0.135 0.000 1.171 34 D CA -0.215 53.839 54.000 0.089 0.000 0.856 34 D CB 1.274 42.113 40.800 0.065 0.000 1.090 34 D HN 0.542 nan 8.370 nan 0.000 0.476 35 C N 3.046 122.448 119.300 0.169 0.000 2.697 35 C HA 0.551 5.011 4.460 0.001 0.000 0.267 35 C C 1.161 176.298 174.990 0.244 0.000 1.278 35 C CA 0.303 59.443 59.018 0.203 0.000 1.708 35 C CB -1.277 26.595 27.740 0.220 0.000 1.860 35 C HN 0.842 nan 8.230 nan 0.000 0.589 36 G N 0.247 109.147 108.800 0.165 0.000 2.570 36 G HA2 0.372 4.332 3.960 0.001 0.000 0.686 36 G HA3 0.372 4.332 3.960 0.001 0.000 0.686 36 G C -0.571 174.150 174.900 -0.298 0.000 1.257 36 G CA -0.496 44.647 45.100 0.071 0.000 0.846 36 G HN 0.765 nan 8.290 nan 0.000 0.627 37 A N -0.147 122.212 122.820 -0.769 0.000 2.388 37 A HA 0.691 5.012 4.320 0.001 0.000 0.257 37 A C 1.554 179.126 177.584 -0.021 0.000 1.095 37 A CA 0.181 51.876 52.037 -0.570 0.000 0.791 37 A CB 0.422 18.987 19.000 -0.724 0.000 1.029 37 A HN 1.294 nan 8.150 nan 0.000 0.489 38 L N 0.900 122.153 121.223 0.049 0.000 2.341 38 L HA 0.129 4.470 4.340 0.001 0.000 0.214 38 L C 1.499 178.469 176.870 0.166 0.000 1.115 38 L CA 0.809 55.740 54.840 0.151 0.000 0.820 38 L CB -0.223 41.901 42.059 0.109 0.000 0.944 38 L HN 0.677 nan 8.230 nan 0.000 0.452 39 R N -1.443 119.014 120.500 -0.072 0.000 2.867 39 R HA 0.272 4.613 4.340 0.001 0.000 0.268 39 R C -1.425 174.444 176.300 -0.718 0.000 1.014 39 R CA -0.867 55.067 56.100 -0.275 0.000 0.946 39 R CB 2.053 32.295 30.300 -0.097 0.000 1.208 39 R HN -0.218 nan 8.270 nan 0.000 0.477 40 Y N 1.425 121.201 120.300 -0.874 0.000 2.402 40 Y HA 0.116 4.666 4.550 0.001 0.000 0.333 40 Y C -0.724 175.003 175.900 -0.288 0.000 1.076 40 Y CA 0.285 57.975 58.100 -0.682 0.000 1.299 40 Y CB 0.644 38.866 38.460 -0.397 0.000 1.197 40 Y HN 0.365 nan 8.280 nan 0.000 0.517 41 D N 5.061 125.021 120.400 -0.734 0.000 2.476 41 D HA 0.296 4.937 4.640 0.001 0.000 0.251 41 D C 0.337 176.192 176.300 -0.741 0.000 1.291 41 D CA 0.024 53.712 54.000 -0.520 0.000 0.939 41 D CB 1.519 42.178 40.800 -0.236 0.000 1.221 41 D HN 0.746 nan 8.370 nan 0.000 0.567 42 A N 3.367 125.698 122.820 -0.815 0.000 2.024 42 A HA -0.157 4.164 4.320 0.001 0.000 0.220 42 A C 1.252 178.305 177.584 -0.885 0.000 1.164 42 A CA 1.327 52.874 52.037 -0.815 0.000 0.643 42 A CB 0.042 18.856 19.000 -0.310 0.000 0.806 42 A HN 0.535 nan 8.150 nan 0.000 0.451 43 D N 0.097 120.209 120.400 -0.481 0.000 2.349 43 D HA 0.030 4.671 4.640 0.001 0.000 0.214 43 D C -0.033 176.183 176.300 -0.140 0.000 1.063 43 D CA 0.227 54.055 54.000 -0.287 0.000 0.847 43 D CB -0.161 40.546 40.800 -0.155 0.000 0.933 43 D HN 0.659 nan 8.370 nan 0.000 0.513 44 D N 1.008 121.362 120.400 -0.077 0.000 2.368 44 D HA -0.004 4.637 4.640 0.001 0.000 0.240 44 D C -0.103 176.342 176.300 0.241 0.000 1.169 44 D CA 0.073 54.147 54.000 0.123 0.000 0.906 44 D CB 0.927 41.845 40.800 0.195 0.000 1.187 44 D HN -0.217 nan 8.370 nan 0.000 0.435 45 D N 0.603 121.100 120.400 0.162 0.000 2.193 45 D HA 0.066 4.707 4.640 0.001 0.000 0.244 45 D C 0.710 177.065 176.300 0.092 0.000 1.064 45 D CA -0.463 53.557 54.000 0.034 0.000 0.845 45 D CB 0.835 41.553 40.800 -0.137 0.000 1.148 45 D HN 0.568 nan 8.370 nan 0.000 0.464 46 Y N 1.429 121.831 120.300 0.170 0.000 2.293 46 Y HA 0.059 4.610 4.550 0.001 0.000 0.291 46 Y C -1.114 174.863 175.900 0.129 0.000 1.137 46 Y CA 0.406 58.632 58.100 0.211 0.000 1.202 46 Y CB -2.062 36.457 38.460 0.100 0.000 0.990 46 Y HN 0.243 nan 8.280 nan 0.000 0.537 47 P HA -0.297 nan 4.420 nan 0.000 0.217 47 P C 1.773 179.037 177.300 -0.060 0.000 1.162 47 P CA 2.952 66.003 63.100 -0.082 0.000 0.901 47 P CB -0.213 31.335 31.700 -0.254 0.000 0.793 48 A N -1.686 121.001 122.820 -0.222 0.000 1.933 48 A HA -0.167 4.154 4.320 0.001 0.000 0.218 48 A C 2.033 179.474 177.584 -0.238 0.000 1.175 48 A CA 1.470 53.326 52.037 -0.302 0.000 0.628 48 A CB -1.770 16.930 19.000 -0.500 0.000 0.814 48 A HN 0.146 nan 8.150 nan 0.000 0.444 49 F N -0.557 119.420 119.950 0.045 0.000 2.206 49 F HA -0.174 4.354 4.527 0.001 0.000 0.298 49 F C 2.560 178.401 175.800 0.069 0.000 1.090 49 F CA 0.961 58.999 58.000 0.064 0.000 1.323 49 F CB -0.556 38.493 39.000 0.083 0.000 1.028 49 F HN 0.234 nan 8.300 nan 0.000 0.492 50 C N 0.066 119.514 119.300 0.247 0.000 2.475 50 C HA -0.010 4.451 4.460 0.001 0.000 0.279 50 C C 2.688 177.739 174.990 0.102 0.000 1.322 50 C CA 0.189 59.310 59.018 0.172 0.000 1.734 50 C CB -0.980 26.872 27.740 0.187 0.000 2.005 50 C HN 0.420 nan 8.230 nan 0.000 0.495 51 I N 1.652 122.263 120.570 0.068 0.000 2.394 51 I HA -0.156 4.015 4.170 0.001 0.000 0.251 51 I C 2.711 178.834 176.117 0.010 0.000 1.136 51 I CA 1.402 62.718 61.300 0.026 0.000 1.425 51 I CB -0.386 37.612 38.000 -0.003 0.000 1.079 51 I HN 0.271 nan 8.210 nan 0.000 0.425 52 A N 0.697 123.531 122.820 0.024 0.000 1.873 52 A HA -0.097 4.224 4.320 0.001 0.000 0.215 52 A C 2.543 180.128 177.584 0.001 0.000 1.186 52 A CA 1.660 53.706 52.037 0.016 0.000 0.616 52 A CB -0.815 18.218 19.000 0.055 0.000 0.823 52 A HN 0.390 nan 8.150 nan 0.000 0.442 53 A N -0.246 122.610 122.820 0.059 0.000 1.930 53 A HA 0.202 4.522 4.320 0.001 0.000 0.217 53 A C 2.453 180.033 177.584 -0.007 0.000 1.175 53 A CA 2.006 54.082 52.037 0.065 0.000 0.627 53 A CB -0.863 18.223 19.000 0.143 0.000 0.815 53 A HN 0.990 nan 8.150 nan 0.000 0.443 54 A N -1.312 121.512 122.820 0.007 0.000 1.929 54 A HA 0.005 4.326 4.320 0.001 0.000 0.216 54 A C 2.270 179.823 177.584 -0.052 0.000 1.176 54 A CA 2.033 54.068 52.037 -0.004 0.000 0.628 54 A CB -1.037 17.974 19.000 0.019 0.000 0.816 54 A HN 0.396 nan 8.150 nan 0.000 0.444 55 T N -0.235 114.279 114.554 -0.067 0.000 2.777 55 T HA -0.105 4.246 4.350 0.001 0.000 0.266 55 T C 2.046 176.655 174.700 -0.153 0.000 1.040 55 T CA 1.525 63.575 62.100 -0.083 0.000 1.141 55 T CB -0.199 68.631 68.868 -0.063 0.000 0.868 55 T HN 0.494 nan 8.240 nan 0.000 0.444 56 R N 0.430 120.769 120.500 -0.268 0.000 2.148 56 R HA 0.007 4.347 4.340 0.001 0.000 0.223 56 R C 2.648 178.580 176.300 -0.613 0.000 1.088 56 R CA 1.241 57.037 56.100 -0.507 0.000 0.985 56 R CB -0.408 29.415 30.300 -0.796 0.000 0.880 56 R HN 0.283 nan 8.270 nan 0.000 0.451 57 T N 0.561 114.864 114.554 -0.417 0.000 2.777 57 T HA -0.078 4.272 4.350 0.001 0.000 0.266 57 T C 1.952 176.626 174.700 -0.045 0.000 1.040 57 T CA 1.173 63.202 62.100 -0.118 0.000 1.141 57 T CB -0.066 68.826 68.868 0.041 0.000 0.868 57 T HN -0.012 nan 8.240 nan 0.000 0.444 58 V N 1.619 121.496 119.914 -0.062 0.000 2.427 58 V HA -0.068 4.053 4.120 0.001 0.000 0.248 58 V C 2.742 178.815 176.094 -0.034 0.000 1.051 58 V CA 1.546 63.825 62.300 -0.035 0.000 1.048 58 V CB -0.969 30.833 31.823 -0.034 0.000 0.666 58 V HN 0.511 nan 8.190 nan 0.000 0.456 59 A N -0.749 122.035 122.820 -0.060 0.000 2.206 59 A HA -0.057 4.263 4.320 0.001 0.000 0.211 59 A C 1.182 178.757 177.584 -0.015 0.000 1.158 59 A CA 1.097 53.109 52.037 -0.042 0.000 0.761 59 A CB -0.193 18.771 19.000 -0.060 0.000 0.801 59 A HN 0.493 nan 8.150 nan 0.000 0.473 60 D N -0.155 120.246 120.400 0.001 0.000 2.502 60 D HA 0.335 4.976 4.640 0.001 0.000 0.301 60 D C -3.038 173.310 176.300 0.079 0.000 1.202 60 D CA -2.333 51.708 54.000 0.069 0.000 0.878 60 D CB 0.685 41.585 40.800 0.167 0.000 1.062 60 D HN 0.018 nan 8.370 nan 0.000 0.499 61 P HA 0.268 nan 4.420 nan 0.000 0.266 61 P C 1.007 178.335 177.300 0.047 0.000 1.195 61 P CA 0.529 63.652 63.100 0.038 0.000 0.768 61 P CB 1.013 32.727 31.700 0.025 0.000 0.838 62 G N 1.340 110.163 108.800 0.039 0.000 2.258 62 G HA2 -0.234 3.727 3.960 0.001 0.000 0.233 62 G HA3 -0.234 3.727 3.960 0.001 0.000 0.233 62 G C 0.406 175.329 174.900 0.037 0.000 1.006 62 G CA 0.265 45.385 45.100 0.035 0.000 0.620 62 G HN 0.835 nan 8.290 nan 0.000 0.511 63 S N 0.277 116.024 115.700 0.077 0.000 2.632 63 S HA 0.830 5.301 4.470 0.001 0.000 0.267 63 S C 0.305 174.965 174.600 0.099 0.000 1.276 63 S CA -0.351 57.914 58.200 0.109 0.000 0.998 63 S CB 1.923 65.282 63.200 0.265 0.000 0.953 63 S HN 0.729 nan 8.310 nan 0.000 0.547 64 L N 0.145 121.429 121.223 0.101 0.000 2.235 64 L HA 0.894 5.234 4.340 0.001 0.000 0.260 64 L C 0.512 177.542 176.870 0.266 0.000 1.025 64 L CA -0.914 54.006 54.840 0.134 0.000 0.836 64 L CB 2.043 44.076 42.059 -0.042 0.000 1.395 64 L HN 0.955 nan 8.230 nan 0.000 0.443 65 G N 0.163 109.173 108.800 0.349 0.000 2.718 65 G HA2 0.727 4.687 3.960 0.001 0.000 0.295 65 G HA3 0.727 4.687 3.960 0.001 0.000 0.295 65 G C -1.798 173.223 174.900 0.202 0.000 1.421 65 G CA -0.350 44.919 45.100 0.281 0.000 0.902 65 G HN 0.352 nan 8.290 nan 0.000 0.501 66 I N 0.842 121.481 120.570 0.115 0.000 2.534 66 I HA 0.461 4.632 4.170 0.001 0.000 0.288 66 I C -0.238 175.890 176.117 0.019 0.000 1.077 66 I CA -1.239 60.059 61.300 -0.004 0.000 1.051 66 I CB 2.371 40.365 38.000 -0.010 0.000 1.234 66 I HN 0.438 nan 8.210 nan 0.000 0.425 67 V N 4.878 124.784 119.914 -0.013 0.000 2.555 67 V HA 0.675 4.795 4.120 0.001 0.000 0.302 67 V C -0.876 175.209 176.094 -0.016 0.000 1.038 67 V CA -0.630 61.679 62.300 0.015 0.000 0.887 67 V CB 1.917 33.760 31.823 0.034 0.000 0.991 67 V HN 0.409 nan 8.190 nan 0.000 0.434 68 L N 4.145 125.365 121.223 -0.005 0.000 2.381 68 L HA 1.028 5.369 4.340 0.001 0.000 0.268 68 L C 0.523 177.367 176.870 -0.043 0.000 0.997 68 L CA 0.261 55.085 54.840 -0.028 0.000 0.818 68 L CB 1.250 43.297 42.059 -0.020 0.000 1.310 68 L HN 1.095 nan 8.230 nan 0.000 0.416 69 G N 0.333 109.086 108.800 -0.078 0.000 2.846 69 G HA2 0.498 4.459 3.960 0.001 0.000 0.299 69 G HA3 0.498 4.459 3.960 0.001 0.000 0.299 69 G C 0.452 175.285 174.900 -0.112 0.000 1.242 69 G CA 0.186 45.215 45.100 -0.119 0.000 0.800 69 G HN 0.656 nan 8.290 nan 0.000 0.538 70 G N -0.168 108.555 108.800 -0.128 0.000 2.404 70 G HA2 0.069 4.030 3.960 0.001 0.000 0.214 70 G HA3 0.069 4.030 3.960 0.001 0.000 0.214 70 G C 1.872 176.707 174.900 -0.108 0.000 1.189 70 G CA 2.492 47.535 45.100 -0.096 0.000 0.789 70 G HN 1.393 nan 8.290 nan 0.000 0.533 71 S N -1.551 114.075 115.700 -0.124 0.000 2.505 71 S HA 0.394 4.865 4.470 0.001 0.000 0.216 71 S C 1.895 176.428 174.600 -0.111 0.000 1.018 71 S CA 1.012 59.139 58.200 -0.123 0.000 0.911 71 S CB 0.444 63.574 63.200 -0.116 0.000 0.818 71 S HN 1.596 nan 8.310 nan 0.000 0.497 72 G N 1.919 110.642 108.800 -0.129 0.000 2.199 72 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 72 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 72 G C 0.905 175.729 174.900 -0.127 0.000 0.982 72 G CA 0.440 45.474 45.100 -0.111 0.000 0.632 72 G HN 0.459 nan 8.290 nan 0.000 0.529 73 N N 0.723 119.335 118.700 -0.147 0.000 2.220 73 N HA 0.005 4.745 4.740 0.001 0.000 0.182 73 N C 2.365 177.777 175.510 -0.163 0.000 1.023 73 N CA 1.676 54.653 53.050 -0.122 0.000 0.856 73 N CB -0.724 37.704 38.487 -0.098 0.000 0.997 73 N HN 0.488 nan 8.380 nan 0.000 0.429 74 G N 0.612 109.230 108.800 -0.303 0.000 2.471 74 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 74 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 74 G C 1.432 176.072 174.900 -0.433 0.000 1.125 74 G CA 0.569 45.416 45.100 -0.421 0.000 0.775 74 G HN 0.269 nan 8.290 nan 0.000 0.548 75 E N 0.559 120.520 120.200 -0.398 0.000 2.076 75 E HA -0.058 4.293 4.350 0.001 0.000 0.190 75 E C 2.608 179.188 176.600 -0.032 0.000 0.979 75 E CA 1.365 57.673 56.400 -0.153 0.000 0.807 75 E CB -0.246 29.377 29.700 -0.130 0.000 0.761 75 E HN 0.674 nan 8.360 nan 0.000 0.454 76 Q N 0.349 120.117 119.800 -0.054 0.000 2.230 76 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 76 Q C 1.864 177.869 176.000 0.008 0.000 0.963 76 Q CA 1.143 56.936 55.803 -0.018 0.000 0.866 76 Q CB -0.437 28.286 28.738 -0.026 0.000 0.931 76 Q HN 0.266 nan 8.270 nan 0.000 0.452 77 I N 1.113 121.687 120.570 0.006 0.000 2.252 77 I HA -0.236 3.934 4.170 0.001 0.000 0.245 77 I C 2.412 178.570 176.117 0.068 0.000 1.102 77 I CA 1.105 62.427 61.300 0.037 0.000 1.385 77 I CB -0.456 37.567 38.000 0.038 0.000 1.064 77 I HN 0.410 nan 8.210 nan 0.000 0.414 78 A N 0.598 123.480 122.820 0.104 0.000 1.930 78 A HA -0.110 4.210 4.320 0.001 0.000 0.217 78 A C 2.505 180.136 177.584 0.079 0.000 1.175 78 A CA 1.691 53.802 52.037 0.124 0.000 0.627 78 A CB -0.756 18.375 19.000 0.217 0.000 0.815 78 A HN 0.421 nan 8.150 nan 0.000 0.443 79 A N -0.067 122.793 122.820 0.067 0.000 1.969 79 A HA -0.133 4.188 4.320 0.001 0.000 0.218 79 A C 1.823 179.430 177.584 0.038 0.000 1.169 79 A CA 1.490 53.556 52.037 0.048 0.000 0.635 79 A CB -0.487 18.537 19.000 0.040 0.000 0.810 79 A HN 0.516 nan 8.150 nan 0.000 0.445 80 N N -0.228 118.497 118.700 0.041 0.000 2.457 80 N HA -0.049 4.691 4.740 0.001 0.000 0.180 80 N C 1.045 176.586 175.510 0.051 0.000 1.050 80 N CA 0.588 53.663 53.050 0.042 0.000 0.906 80 N CB 0.001 38.515 38.487 0.044 0.000 0.968 80 N HN 0.272 nan 8.380 nan 0.000 0.445 81 K N 0.485 120.916 120.400 0.051 0.000 2.366 81 K HA 0.104 4.425 4.320 0.001 0.000 0.198 81 K C 0.320 176.943 176.600 0.038 0.000 1.044 81 K CA 0.008 56.325 56.287 0.050 0.000 0.973 81 K CB -0.250 32.275 32.500 0.042 0.000 0.767 81 K HN -0.037 nan 8.250 nan 0.000 0.475 82 V N 4.455 124.386 119.914 0.029 0.000 2.479 82 V HA 0.039 4.160 4.120 0.001 0.000 0.281 82 V C -2.234 173.868 176.094 0.014 0.000 1.031 82 V CA -1.462 60.847 62.300 0.015 0.000 1.038 82 V CB 0.339 32.165 31.823 0.006 0.000 0.981 82 V HN 0.037 nan 8.190 nan 0.000 0.478 83 P HA 0.193 nan 4.420 nan 0.000 0.261 83 P C 0.963 178.258 177.300 -0.009 0.000 1.183 83 P CA 1.404 64.505 63.100 0.001 0.000 0.761 83 P CB 0.452 32.151 31.700 -0.003 0.000 0.785 84 G N 2.101 110.894 108.800 -0.012 0.000 2.213 84 G HA2 -0.148 3.813 3.960 0.001 0.000 0.236 84 G HA3 -0.148 3.813 3.960 0.001 0.000 0.236 84 G C 0.349 175.238 174.900 -0.017 0.000 0.991 84 G CA -0.028 45.060 45.100 -0.019 0.000 0.629 84 G HN 0.851 nan 8.290 nan 0.000 0.517 85 A N 0.164 122.980 122.820 -0.006 0.000 2.310 85 A HA 0.850 5.170 4.320 0.001 0.000 0.299 85 A C 0.423 178.009 177.584 0.003 0.000 1.147 85 A CA -0.180 51.857 52.037 -0.000 0.000 0.818 85 A CB 0.578 19.584 19.000 0.009 0.000 1.096 85 A HN 0.458 nan 8.150 nan 0.000 0.495 86 R N 1.003 121.502 120.500 -0.001 0.000 2.468 86 R HA 0.397 4.738 4.340 0.001 0.000 0.302 86 R C -1.663 174.645 176.300 0.013 0.000 1.041 86 R CA -0.220 55.880 56.100 -0.001 0.000 0.899 86 R CB 1.561 31.843 30.300 -0.030 0.000 1.167 86 R HN 0.649 nan 8.270 nan 0.000 0.483 87 C N 3.591 122.899 119.300 0.014 0.000 2.293 87 C HA 0.723 5.184 4.460 0.001 0.000 0.323 87 C C 0.533 175.520 174.990 -0.005 0.000 1.240 87 C CA -0.254 58.766 59.018 0.003 0.000 1.497 87 C CB -0.160 27.582 27.740 0.002 0.000 2.171 87 C HN 0.918 nan 8.230 nan 0.000 0.465 88 A N 4.729 127.539 122.820 -0.016 0.000 2.271 88 A HA 0.709 5.029 4.320 0.001 0.000 0.288 88 A C -0.717 176.851 177.584 -0.026 0.000 1.094 88 A CA -0.534 51.498 52.037 -0.008 0.000 0.828 88 A CB 0.505 19.504 19.000 -0.002 0.000 1.091 88 A HN 0.997 nan 8.150 nan 0.000 0.493 89 L N 1.398 122.635 121.223 0.024 0.000 2.265 89 L HA 0.620 4.961 4.340 0.001 0.000 0.289 89 L C 0.303 177.234 176.870 0.102 0.000 1.033 89 L CA 0.117 54.990 54.840 0.055 0.000 0.814 89 L CB 0.897 43.014 42.059 0.096 0.000 1.203 89 L HN 0.699 nan 8.230 nan 0.000 0.423 90 A N 6.544 129.374 122.820 0.018 0.000 2.260 90 A HA 0.407 4.728 4.320 0.001 0.000 0.312 90 A C 0.116 177.754 177.584 0.091 0.000 1.321 90 A CA -0.561 51.452 52.037 -0.041 0.000 0.928 90 A CB -0.080 18.829 19.000 -0.153 0.000 1.158 90 A HN 0.954 nan 8.150 nan 0.000 0.542 91 W N 2.527 123.822 121.300 -0.007 0.000 2.862 91 W HA 0.397 5.058 4.660 0.001 0.000 0.376 91 W C -0.207 176.246 176.519 -0.111 0.000 1.028 91 W CA 0.295 57.672 57.345 0.054 0.000 1.757 91 W CB -1.091 28.445 29.460 0.127 0.000 1.128 91 W HN 0.853 nan 8.180 nan 0.000 0.566 92 S N -1.419 113.963 115.700 -0.531 0.000 2.636 92 S HA 0.341 4.812 4.470 0.001 0.000 0.268 92 S C 0.144 174.514 174.600 -0.384 0.000 1.159 92 S CA -0.382 57.507 58.200 -0.518 0.000 0.815 92 S CB 2.161 64.882 63.200 -0.799 0.000 1.130 92 S HN -0.199 nan 8.310 nan 0.000 0.471 93 V N 1.398 121.145 119.914 -0.278 0.000 2.490 93 V HA -0.149 3.972 4.120 0.001 0.000 0.250 93 V C 2.836 178.815 176.094 -0.192 0.000 1.061 93 V CA 2.355 64.544 62.300 -0.185 0.000 1.064 93 V CB -0.960 30.786 31.823 -0.128 0.000 0.670 93 V HN 0.929 nan 8.190 nan 0.000 0.461 94 Q N 0.275 119.920 119.800 -0.258 0.000 2.046 94 Q HA -0.201 4.139 4.340 0.001 0.000 0.200 94 Q C 2.374 178.219 176.000 -0.258 0.000 0.975 94 Q CA 2.288 57.950 55.803 -0.237 0.000 0.836 94 Q CB -0.126 28.460 28.738 -0.254 0.000 0.896 94 Q HN 0.816 nan 8.270 nan 0.000 0.428 95 T N -2.220 112.103 114.554 -0.386 0.000 3.023 95 T HA 0.118 4.469 4.350 0.001 0.000 0.266 95 T C 1.775 176.362 174.700 -0.189 0.000 1.093 95 T CA 0.738 62.643 62.100 -0.325 0.000 1.129 95 T CB -0.130 68.432 68.868 -0.510 0.000 0.899 95 T HN 0.299 nan 8.240 nan 0.000 0.491 96 A N 1.730 124.448 122.820 -0.170 0.000 1.897 96 A HA 0.451 4.772 4.320 0.001 0.000 0.215 96 A C 2.767 180.381 177.584 0.051 0.000 1.181 96 A CA 1.482 53.495 52.037 -0.041 0.000 0.620 96 A CB -1.277 17.704 19.000 -0.032 0.000 0.821 96 A HN 0.675 nan 8.150 nan 0.000 0.443 97 A N -0.305 122.505 122.820 -0.016 0.000 1.873 97 A HA 0.032 4.353 4.320 0.001 0.000 0.215 97 A C 2.127 179.711 177.584 0.000 0.000 1.186 97 A CA 1.373 53.412 52.037 0.003 0.000 0.616 97 A CB -0.576 18.406 19.000 -0.030 0.000 0.823 97 A HN 0.438 nan 8.150 nan 0.000 0.442 98 L N -0.693 120.486 121.223 -0.074 0.000 2.201 98 L HA -0.146 4.195 4.340 0.001 0.000 0.212 98 L C 3.019 179.861 176.870 -0.046 0.000 1.105 98 L CA 0.746 55.499 54.840 -0.144 0.000 0.775 98 L CB -0.426 41.456 42.059 -0.296 0.000 0.913 98 L HN 0.445 nan 8.230 nan 0.000 0.440 99 A N -0.037 122.785 122.820 0.003 0.000 1.908 99 A HA -0.189 4.132 4.320 0.001 0.000 0.218 99 A C 2.383 180.032 177.584 0.107 0.000 1.181 99 A CA 1.354 53.425 52.037 0.058 0.000 0.627 99 A CB -0.303 18.744 19.000 0.078 0.000 0.818 99 A HN 0.252 nan 8.150 nan 0.000 0.445 100 R N -0.241 120.343 120.500 0.140 0.000 2.057 100 R HA -0.035 4.306 4.340 0.001 0.000 0.229 100 R C 2.006 178.458 176.300 0.254 0.000 1.136 100 R CA 1.460 57.648 56.100 0.146 0.000 0.952 100 R CB -0.922 29.434 30.300 0.093 0.000 0.848 100 R HN 0.731 nan 8.270 nan 0.000 0.430 101 E N -0.205 120.128 120.200 0.222 0.000 2.038 101 E HA -0.174 4.176 4.350 0.001 0.000 0.195 101 E C 2.038 178.832 176.600 0.323 0.000 1.000 101 E CA 1.268 57.835 56.400 0.279 0.000 0.803 101 E CB -0.085 29.765 29.700 0.250 0.000 0.750 101 E HN 0.569 nan 8.360 nan 0.000 0.448 102 H N -0.750 118.279 119.070 -0.070 0.000 2.388 102 H HA 0.124 4.680 4.556 0.001 0.000 0.304 102 H C 1.253 176.511 175.328 -0.117 0.000 1.049 102 H CA 0.731 56.510 56.048 -0.449 0.000 1.371 102 H CB 0.267 29.805 29.762 -0.373 0.000 1.436 102 H HN 0.119 nan 8.280 nan 0.000 0.544 103 N N 0.708 119.456 118.700 0.081 0.000 2.299 103 N HA -0.072 4.668 4.740 0.001 0.000 0.187 103 N C 0.150 175.536 175.510 -0.206 0.000 1.099 103 N CA -0.088 52.952 53.050 -0.018 0.000 0.867 103 N CB 0.372 38.866 38.487 0.011 0.000 0.974 103 N HN 0.135 nan 8.380 nan 0.000 0.477 104 N N 1.048 119.571 118.700 -0.295 0.000 2.710 104 N HA -0.218 4.523 4.740 0.001 0.000 0.249 104 N C -0.797 174.551 175.510 -0.269 0.000 1.059 104 N CA 0.532 53.243 53.050 -0.565 0.000 0.720 104 N CB -1.190 36.404 38.487 -1.489 0.000 0.983 104 N HN 0.389 nan 8.380 nan 0.000 0.544 105 A N 0.328 123.105 122.820 -0.071 0.000 2.491 105 A HA 0.179 4.500 4.320 0.001 0.000 0.261 105 A C 1.221 178.872 177.584 0.112 0.000 1.101 105 A CA 0.161 52.214 52.037 0.027 0.000 0.772 105 A CB 0.281 19.331 19.000 0.084 0.000 1.043 105 A HN 0.518 nan 8.150 nan 0.000 0.501 106 Q N 1.408 121.254 119.800 0.077 0.000 2.378 106 Q HA 0.231 4.572 4.340 0.001 0.000 0.205 106 Q C -0.432 175.754 176.000 0.310 0.000 0.954 106 Q CA 0.856 56.734 55.803 0.126 0.000 0.901 106 Q CB -0.087 28.685 28.738 0.056 0.000 0.981 106 Q HN 0.720 nan 8.270 nan 0.000 0.483 107 L N 0.052 121.420 121.223 0.242 0.000 2.350 107 L HA 0.582 4.923 4.340 0.001 0.000 0.260 107 L C -0.818 175.983 176.870 -0.115 0.000 1.015 107 L CA -1.069 53.855 54.840 0.140 0.000 0.821 107 L CB 2.086 44.183 42.059 0.063 0.000 1.370 107 L HN 0.030 nan 8.230 nan 0.000 0.416 108 I N -1.677 118.648 120.570 -0.407 0.000 2.769 108 I HA 0.896 5.067 4.170 0.001 0.000 0.298 108 I C -0.098 175.866 176.117 -0.255 0.000 1.128 108 I CA -0.725 60.310 61.300 -0.441 0.000 1.031 108 I CB 2.144 39.660 38.000 -0.807 0.000 1.235 108 I HN 0.516 nan 8.210 nan 0.000 0.423 109 G N 5.053 113.764 108.800 -0.149 0.000 2.367 109 G HA2 0.767 4.728 3.960 0.001 0.000 0.314 109 G HA3 0.767 4.728 3.960 0.001 0.000 0.314 109 G C -0.907 173.956 174.900 -0.062 0.000 1.130 109 G CA -0.673 44.373 45.100 -0.089 0.000 0.864 109 G HN 0.608 nan 8.290 nan 0.000 0.486 110 I N 0.731 121.277 120.570 -0.040 0.000 2.647 110 I HA 0.440 4.611 4.170 0.001 0.000 0.295 110 I C 0.506 176.623 176.117 0.000 0.000 1.078 110 I CA -1.008 60.306 61.300 0.024 0.000 1.048 110 I CB 2.681 40.700 38.000 0.033 0.000 1.239 110 I HN 0.571 nan 8.210 nan 0.000 0.421 111 G N 2.730 111.525 108.800 -0.010 0.000 2.327 111 G HA2 0.408 4.368 3.960 0.001 0.000 0.302 111 G HA3 0.408 4.368 3.960 0.001 0.000 0.302 111 G C 0.834 175.668 174.900 -0.111 0.000 1.113 111 G CA -0.267 44.774 45.100 -0.098 0.000 0.921 111 G HN 0.914 nan 8.290 nan 0.000 0.425 112 G N 1.943 110.704 108.800 -0.064 0.000 2.471 112 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 112 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 112 G C 1.611 176.476 174.900 -0.058 0.000 1.125 112 G CA 0.107 45.185 45.100 -0.037 0.000 0.775 112 G HN 0.610 nan 8.290 nan 0.000 0.548 113 R N -0.560 119.889 120.500 -0.086 0.000 2.299 113 R HA 0.223 4.564 4.340 0.001 0.000 0.197 113 R C 1.891 178.111 176.300 -0.133 0.000 0.971 113 R CA 0.257 56.310 56.100 -0.079 0.000 1.030 113 R CB 0.018 30.283 30.300 -0.059 0.000 0.932 113 R HN 0.272 nan 8.270 nan 0.000 0.477 114 M N -0.442 118.998 119.600 -0.267 0.000 2.516 114 M HA 0.124 4.605 4.480 0.001 0.000 0.259 114 M C 0.150 176.195 176.300 -0.425 0.000 1.146 114 M CA 0.997 56.045 55.300 -0.421 0.000 1.122 114 M CB 0.050 32.251 32.600 -0.665 0.000 1.341 114 M HN 0.018 nan 8.290 nan 0.000 0.478 115 H N -0.532 118.544 119.070 0.011 0.000 2.834 115 H HA 0.440 4.996 4.556 0.001 0.000 0.369 115 H C 0.039 175.366 175.328 -0.002 0.000 1.174 115 H CA -0.774 55.281 56.048 0.011 0.000 1.165 115 H CB 0.695 30.464 29.762 0.012 0.000 1.820 115 H HN 0.021 nan 8.280 nan 0.000 0.558 116 T N -2.103 112.532 114.554 0.135 0.000 2.816 116 T HA 0.191 4.542 4.350 0.001 0.000 0.282 116 T C 1.526 176.251 174.700 0.042 0.000 0.993 116 T CA -0.611 61.525 62.100 0.059 0.000 0.994 116 T CB 0.532 69.421 68.868 0.034 0.000 1.025 116 T HN 0.227 nan 8.240 nan 0.000 0.529 117 V N 1.520 121.439 119.914 0.008 0.000 2.407 117 V HA -0.099 4.022 4.120 0.001 0.000 0.248 117 V C 3.098 179.161 176.094 -0.051 0.000 1.055 117 V CA 2.178 64.466 62.300 -0.020 0.000 1.049 117 V CB -1.685 30.121 31.823 -0.029 0.000 0.662 117 V HN 1.070 nan 8.190 nan 0.000 0.455 118 A N -0.256 122.538 122.820 -0.043 0.000 1.902 118 A HA -0.233 4.088 4.320 0.001 0.000 0.217 118 A C 2.183 179.723 177.584 -0.073 0.000 1.181 118 A CA 1.829 53.829 52.037 -0.062 0.000 0.623 118 A CB -0.437 18.540 19.000 -0.038 0.000 0.818 118 A HN 0.619 nan 8.150 nan 0.000 0.443 119 E N -0.328 119.841 120.200 -0.052 0.000 2.106 119 E HA -0.063 4.288 4.350 0.001 0.000 0.192 119 E C 2.238 178.753 176.600 -0.142 0.000 0.984 119 E CA 0.858 57.204 56.400 -0.090 0.000 0.806 119 E CB -0.236 29.425 29.700 -0.065 0.000 0.750 119 E HN 0.626 nan 8.360 nan 0.000 0.458 120 A N 0.953 123.723 122.820 -0.083 0.000 1.929 120 A HA -0.076 4.244 4.320 0.001 0.000 0.216 120 A C 2.115 179.638 177.584 -0.101 0.000 1.176 120 A CA 0.742 52.737 52.037 -0.069 0.000 0.628 120 A CB -0.380 18.629 19.000 0.015 0.000 0.816 120 A HN 0.121 nan 8.150 nan 0.000 0.444 121 L N -0.927 120.205 121.223 -0.151 0.000 2.217 121 L HA -0.101 4.240 4.340 0.001 0.000 0.211 121 L C 2.938 179.713 176.870 -0.160 0.000 1.107 121 L CA 0.792 55.476 54.840 -0.261 0.000 0.783 121 L CB -0.442 41.313 42.059 -0.507 0.000 0.919 121 L HN 0.443 nan 8.230 nan 0.000 0.442 122 A N 0.295 123.045 122.820 -0.116 0.000 1.968 122 A HA -0.097 4.223 4.320 0.001 0.000 0.217 122 A C 2.171 179.718 177.584 -0.062 0.000 1.169 122 A CA 1.038 53.032 52.037 -0.070 0.000 0.638 122 A CB -0.417 18.536 19.000 -0.079 0.000 0.812 122 A HN 0.316 nan 8.150 nan 0.000 0.446 123 I N -0.503 120.010 120.570 -0.096 0.000 2.315 123 I HA -0.185 3.986 4.170 0.001 0.000 0.248 123 I C 2.236 178.351 176.117 -0.004 0.000 1.117 123 I CA 0.886 62.132 61.300 -0.090 0.000 1.404 123 I CB -0.114 37.796 38.000 -0.151 0.000 1.071 123 I HN 0.143 nan 8.210 nan 0.000 0.419 124 V N 0.476 120.399 119.914 0.015 0.000 2.453 124 V HA -0.247 3.874 4.120 0.001 0.000 0.247 124 V C 2.005 178.178 176.094 0.132 0.000 1.048 124 V CA 1.757 64.117 62.300 0.100 0.000 1.049 124 V CB -0.622 31.258 31.823 0.094 0.000 0.672 124 V HN 0.379 nan 8.190 nan 0.000 0.457 125 D N 0.748 121.214 120.400 0.111 0.000 2.117 125 D HA -0.126 4.515 4.640 0.001 0.000 0.197 125 D C 2.232 178.573 176.300 0.068 0.000 0.987 125 D CA 1.697 55.765 54.000 0.113 0.000 0.829 125 D CB -0.291 40.585 40.800 0.127 0.000 0.961 125 D HN 0.440 nan 8.370 nan 0.000 0.460 126 A N 0.326 123.181 122.820 0.058 0.000 1.930 126 A HA -0.151 4.170 4.320 0.001 0.000 0.217 126 A C 2.041 179.674 177.584 0.081 0.000 1.175 126 A CA 0.820 52.883 52.037 0.044 0.000 0.627 126 A CB -0.820 18.186 19.000 0.011 0.000 0.815 126 A HN 0.228 nan 8.150 nan 0.000 0.443 127 F N 1.168 121.090 119.950 -0.047 0.000 2.113 127 F HA -0.130 4.398 4.527 0.001 0.000 0.297 127 F C 2.152 177.924 175.800 -0.047 0.000 1.103 127 F CA 1.992 59.964 58.000 -0.046 0.000 1.248 127 F CB -0.296 38.675 39.000 -0.050 0.000 0.999 127 F HN 0.120 nan 8.300 nan 0.000 0.475 128 V N -1.841 117.941 119.914 -0.219 0.000 3.461 128 V HA 0.032 4.153 4.120 0.001 0.000 0.267 128 V C 1.632 177.611 176.094 -0.192 0.000 1.186 128 V CA 1.658 63.737 62.300 -0.368 0.000 1.154 128 V CB -1.321 30.217 31.823 -0.476 0.000 0.802 128 V HN 0.521 nan 8.190 nan 0.000 0.474 129 T N -3.664 110.836 114.554 -0.090 0.000 3.000 129 T HA 0.133 4.484 4.350 0.001 0.000 0.248 129 T C 0.935 175.621 174.700 -0.024 0.000 1.034 129 T CA 0.569 62.657 62.100 -0.020 0.000 1.060 129 T CB -0.382 68.499 68.868 0.022 0.000 0.983 129 T HN 0.406 nan 8.240 nan 0.000 0.482 130 T N 5.591 120.126 114.554 -0.032 0.000 2.799 130 T HA 0.364 4.715 4.350 0.001 0.000 0.296 130 T C -2.417 172.287 174.700 0.007 0.000 0.947 130 T CA -0.817 61.282 62.100 -0.002 0.000 1.141 130 T CB 0.920 69.798 68.868 0.017 0.000 0.891 130 T HN 0.315 nan 8.240 nan 0.000 0.533 131 P HA 0.102 nan 4.420 nan 0.000 0.277 131 P C -0.342 177.050 177.300 0.153 0.000 1.240 131 P CA -0.921 62.219 63.100 0.068 0.000 0.798 131 P CB 0.845 32.565 31.700 0.034 0.000 0.979 132 W N 3.448 124.738 121.300 -0.017 0.000 2.368 132 W HA 0.055 4.715 4.660 0.001 0.000 0.316 132 W C 0.893 177.422 176.519 0.015 0.000 1.375 132 W CA -0.179 57.166 57.345 -0.000 0.000 1.261 132 W CB 0.736 30.195 29.460 -0.001 0.000 1.298 132 W HN 0.509 nan 8.180 nan 0.000 0.539 133 S N 4.492 119.993 115.700 -0.331 0.000 2.402 133 S HA -0.205 4.266 4.470 0.001 0.000 0.229 133 S C 1.003 175.100 174.600 -0.838 0.000 1.021 133 S CA 1.517 59.436 58.200 -0.469 0.000 0.974 133 S CB -0.232 62.840 63.200 -0.214 0.000 0.800 133 S HN 0.743 nan 8.310 nan 0.000 0.484 134 K N 0.092 119.387 120.400 -1.841 0.000 3.391 134 K HA -0.141 4.180 4.320 0.001 0.000 0.307 134 K C 0.255 176.519 176.600 -0.560 0.000 1.304 134 K CA 0.338 55.853 56.287 -1.287 0.000 0.904 134 K CB -2.656 29.422 32.500 -0.704 0.000 1.293 134 K HN 0.666 nan 8.250 nan 0.000 0.470 135 A N 1.373 123.925 122.820 -0.446 0.000 2.445 135 A HA 0.028 4.349 4.320 0.001 0.000 0.242 135 A C 1.458 178.953 177.584 -0.149 0.000 1.075 135 A CA 0.330 52.231 52.037 -0.226 0.000 0.777 135 A CB 0.596 19.475 19.000 -0.201 0.000 1.013 135 A HN 0.375 nan 8.150 nan 0.000 0.493 136 Q N 0.915 120.638 119.800 -0.127 0.000 2.077 136 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 136 Q C 2.201 178.166 176.000 -0.057 0.000 0.989 136 Q CA 2.363 58.126 55.803 -0.068 0.000 0.853 136 Q CB -0.144 28.555 28.738 -0.066 0.000 0.907 136 Q HN 0.894 nan 8.270 nan 0.000 0.418 137 R N -1.170 119.235 120.500 -0.158 0.000 2.092 137 R HA -0.146 4.194 4.340 0.001 0.000 0.231 137 R C 1.795 178.058 176.300 -0.062 0.000 1.119 137 R CA 1.535 57.544 56.100 -0.152 0.000 0.970 137 R CB -0.627 29.524 30.300 -0.248 0.000 0.864 137 R HN 0.374 nan 8.270 nan 0.000 0.440 138 H N 0.568 119.676 119.070 0.064 0.000 2.363 138 H HA -0.063 4.493 4.556 0.001 0.000 0.301 138 H C 1.991 177.489 175.328 0.284 0.000 1.074 138 H CA 1.729 57.888 56.048 0.185 0.000 1.354 138 H CB -0.184 29.752 29.762 0.289 0.000 1.397 138 H HN 0.272 nan 8.280 nan 0.000 0.516 139 Q N 1.313 121.366 119.800 0.422 0.000 2.167 139 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 139 Q C 2.439 178.546 176.000 0.180 0.000 0.970 139 Q CA 1.165 57.178 55.803 0.351 0.000 0.855 139 Q CB -0.011 28.916 28.738 0.316 0.000 0.911 139 Q HN 0.301 nan 8.270 nan 0.000 0.438 140 R N -0.544 120.031 120.500 0.125 0.000 2.081 140 R HA -0.075 4.266 4.340 0.001 0.000 0.235 140 R C 2.057 178.403 176.300 0.077 0.000 1.131 140 R CA 1.493 57.639 56.100 0.076 0.000 0.960 140 R CB 0.016 30.340 30.300 0.041 0.000 0.856 140 R HN 0.161 nan 8.270 nan 0.000 0.436 141 R N -0.158 120.401 120.500 0.098 0.000 2.115 141 R HA 0.009 4.350 4.340 0.001 0.000 0.226 141 R C 2.211 178.559 176.300 0.079 0.000 1.100 141 R CA 1.236 57.390 56.100 0.089 0.000 0.980 141 R CB -0.147 30.223 30.300 0.117 0.000 0.875 141 R HN 0.271 nan 8.270 nan 0.000 0.445 142 I N 0.661 121.284 120.570 0.088 0.000 2.315 142 I HA -0.227 3.944 4.170 0.001 0.000 0.248 142 I C 1.254 177.394 176.117 0.038 0.000 1.117 142 I CA 1.155 62.481 61.300 0.043 0.000 1.404 142 I CB -0.116 37.886 38.000 0.004 0.000 1.071 142 I HN 0.076 nan 8.210 nan 0.000 0.419 143 D N 0.786 121.219 120.400 0.054 0.000 2.149 143 D HA -0.076 4.565 4.640 0.001 0.000 0.201 143 D C 2.226 178.551 176.300 0.041 0.000 0.972 143 D CA 1.189 55.215 54.000 0.044 0.000 0.835 143 D CB -0.075 40.755 40.800 0.050 0.000 0.966 143 D HN 0.293 nan 8.370 nan 0.000 0.476 144 I N 0.210 120.809 120.570 0.047 0.000 2.252 144 I HA -0.210 3.961 4.170 0.001 0.000 0.245 144 I C 2.168 178.325 176.117 0.067 0.000 1.102 144 I CA 0.481 61.810 61.300 0.050 0.000 1.385 144 I CB -0.016 38.009 38.000 0.041 0.000 1.064 144 I HN 0.018 nan 8.210 nan 0.000 0.414 145 L N 1.011 122.272 121.223 0.063 0.000 2.093 145 L HA -0.051 4.290 4.340 0.001 0.000 0.208 145 L C 2.492 179.413 176.870 0.084 0.000 1.085 145 L CA 1.988 56.879 54.840 0.086 0.000 0.755 145 L CB -0.819 41.276 42.059 0.060 0.000 0.904 145 L HN 0.169 nan 8.230 nan 0.000 0.435 146 A N -0.868 121.974 122.820 0.037 0.000 1.969 146 A HA -0.204 4.116 4.320 0.001 0.000 0.218 146 A C 2.227 179.800 177.584 -0.019 0.000 1.169 146 A CA 1.551 53.589 52.037 0.001 0.000 0.635 146 A CB -0.566 18.431 19.000 -0.005 0.000 0.810 146 A HN 0.519 nan 8.150 nan 0.000 0.445 147 E N -1.041 119.166 120.200 0.010 0.000 2.107 147 E HA -0.186 4.164 4.350 0.001 0.000 0.191 147 E C 1.688 178.279 176.600 -0.015 0.000 0.982 147 E CA 1.457 57.856 56.400 -0.002 0.000 0.809 147 E CB -0.562 29.154 29.700 0.026 0.000 0.756 147 E HN 0.703 nan 8.360 nan 0.000 0.459 148 Y N 0.732 120.984 120.300 -0.080 0.000 2.242 148 Y HA -0.094 4.457 4.550 0.002 0.000 0.291 148 Y C 2.140 177.876 175.900 -0.275 0.000 1.137 148 Y CA 1.982 60.016 58.100 -0.111 0.000 1.181 148 Y CB 0.021 38.448 38.460 -0.055 0.000 0.989 148 Y HN 0.133 nan 8.280 nan 0.000 0.527 149 E N 0.108 120.079 120.200 -0.381 0.000 2.204 149 E HA -0.223 4.128 4.350 0.001 0.000 0.194 149 E C 2.349 178.587 176.600 -0.604 0.000 0.989 149 E CA 0.745 56.802 56.400 -0.572 0.000 0.824 149 E CB -0.081 29.502 29.700 -0.196 0.000 0.756 149 E HN 0.441 nan 8.360 nan 0.000 0.477 150 R N -0.445 119.840 120.500 -0.358 0.000 2.073 150 R HA -0.074 4.267 4.340 0.001 0.000 0.229 150 R C 2.113 178.277 176.300 -0.227 0.000 1.120 150 R CA 1.906 57.871 56.100 -0.225 0.000 0.967 150 R CB -0.020 30.208 30.300 -0.119 0.000 0.862 150 R HN 0.244 nan 8.270 nan 0.000 0.436 151 T N -4.578 109.817 114.554 -0.265 0.000 2.971 151 T HA 0.095 4.445 4.350 0.001 0.000 0.252 151 T C 0.082 174.700 174.700 -0.137 0.000 1.022 151 T CA 0.189 62.203 62.100 -0.143 0.000 0.980 151 T CB 0.005 68.834 68.868 -0.065 0.000 1.044 151 T HN 0.514 nan 8.240 nan 0.000 0.501 152 H N 1.538 120.381 119.070 -0.377 0.000 2.776 152 H HA -0.116 4.441 4.556 0.001 0.000 0.300 152 H C -0.609 174.662 175.328 -0.095 0.000 1.161 152 H CA 0.923 56.633 56.048 -0.562 0.000 1.147 152 H CB -1.807 27.739 29.762 -0.359 0.000 1.366 152 H HN 0.618 nan 8.280 nan 0.000 0.397 153 E N 0.508 120.768 120.200 0.100 0.000 2.081 153 E HA 0.541 4.892 4.350 0.001 0.000 0.276 153 E C 0.054 176.852 176.600 0.330 0.000 0.950 153 E CA -0.132 56.385 56.400 0.194 0.000 0.776 153 E CB 1.276 31.035 29.700 0.099 0.000 1.094 153 E HN 0.458 nan 8.360 nan 0.000 0.402 154 A N 5.462 128.467 122.820 0.309 0.000 2.524 154 A HA 0.198 4.519 4.320 0.001 0.000 0.250 154 A C -1.829 175.800 177.584 0.074 0.000 1.078 154 A CA -1.011 51.109 52.037 0.138 0.000 0.761 154 A CB -0.351 18.666 19.000 0.027 0.000 1.012 154 A HN 0.397 nan 8.150 nan 0.000 0.500 155 P HA 0.339 nan 4.420 nan 0.000 0.275 155 P C -2.523 174.780 177.300 0.004 0.000 1.227 155 P CA -1.023 62.093 63.100 0.028 0.000 0.781 155 P CB 0.005 31.718 31.700 0.022 0.000 0.906 156 P HA 0.076 nan 4.420 nan 0.000 0.275 156 P C -0.084 177.216 177.300 -0.000 0.000 1.227 156 P CA -0.256 62.847 63.100 0.006 0.000 0.781 156 P CB 0.473 32.179 31.700 0.011 0.000 0.906 157 V N 0.800 120.711 119.914 -0.004 0.000 2.881 157 V HA 0.331 4.452 4.120 0.001 0.000 0.303 157 V C -1.685 174.409 176.094 0.001 0.000 1.070 157 V CA -1.301 60.997 62.300 -0.004 0.000 1.074 157 V CB -1.321 30.499 31.823 -0.006 0.000 1.012 157 V HN 0.483 nan 8.190 nan 0.000 0.482 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.102 63.100 0.003 0.000 0.800 158 P CB 0.000 31.702 31.700 0.004 0.000 0.726