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 2xux_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.217 123.453 121.223 0.022 0.000 2.506 2 L HA 0.951 5.291 4.340 0.000 0.000 0.257 2 L C -1.576 175.280 176.870 -0.023 0.000 0.964 2 L CA -0.235 54.645 54.840 0.067 0.000 0.836 2 L CB 2.152 44.315 42.059 0.173 0.000 1.384 2 L HN 0.873 nan 8.230 nan 0.000 0.410 3 M N 2.457 122.054 119.600 -0.006 0.000 2.918 3 M HA 0.557 5.038 4.480 0.000 0.000 0.272 3 M C -2.964 173.247 176.300 -0.148 0.000 1.082 3 M CA -1.132 53.979 55.300 -0.315 0.000 0.799 3 M CB 1.559 33.819 32.600 -0.566 0.000 1.659 3 M HN 0.370 nan 8.290 nan 0.000 0.533 4 P HA 0.290 nan 4.420 nan 0.000 0.272 4 P C -0.762 176.504 177.300 -0.057 0.000 1.223 4 P CA -0.163 62.899 63.100 -0.063 0.000 0.784 4 P CB 1.023 32.670 31.700 -0.088 0.000 0.923 5 R N 0.700 121.204 120.500 0.006 0.000 2.175 5 R HA 0.198 4.539 4.340 0.000 0.000 0.202 5 R C 1.319 177.616 176.300 -0.005 0.000 1.018 5 R CA 0.340 56.435 56.100 -0.008 0.000 1.029 5 R CB 0.335 30.638 30.300 0.005 0.000 0.959 5 R HN 0.461 nan 8.270 nan 0.000 0.480 6 R N -0.139 120.367 120.500 0.010 0.000 2.905 6 R HA 0.611 4.951 4.340 0.000 0.000 0.260 6 R C -1.041 175.274 176.300 0.024 0.000 1.086 6 R CA -0.763 55.343 56.100 0.010 0.000 0.978 6 R CB 2.160 32.465 30.300 0.008 0.000 1.215 6 R HN -0.100 nan 8.270 nan 0.000 0.480 7 M N 0.492 120.103 119.600 0.018 0.000 2.415 7 M HA 0.148 4.628 4.480 0.000 0.000 0.292 7 M C 0.042 176.337 176.300 -0.009 0.000 1.107 7 M CA -0.409 54.914 55.300 0.039 0.000 0.927 7 M CB 2.506 35.150 32.600 0.073 0.000 1.808 7 M HN 0.443 nan 8.290 nan 0.000 0.509 8 K N 0.870 121.286 120.400 0.026 0.000 2.097 8 K HA -0.006 4.314 4.320 0.000 0.000 0.205 8 K C -0.597 175.666 176.600 -0.561 0.000 1.050 8 K CA 1.347 57.531 56.287 -0.173 0.000 0.938 8 K CB 0.132 32.688 32.500 0.093 0.000 0.718 8 K HN 0.419 nan 8.250 nan 0.000 0.442 9 Y N -0.325 119.988 120.300 0.021 0.000 2.406 9 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 9 Y C 0.937 176.847 175.900 0.018 0.000 0.975 9 Y CA -1.062 57.047 58.100 0.015 0.000 1.056 9 Y CB 1.664 40.129 38.460 0.008 0.000 1.210 9 Y HN -0.248 nan 8.280 nan 0.000 0.448 10 R N 1.345 121.898 120.500 0.089 0.000 2.092 10 R HA 0.064 4.405 4.340 0.000 0.000 0.231 10 R C -0.367 175.965 176.300 0.054 0.000 1.119 10 R CA 1.254 57.393 56.100 0.066 0.000 0.970 10 R CB 0.301 30.621 30.300 0.033 0.000 0.864 10 R HN 0.586 nan 8.270 nan 0.000 0.440 11 K N 0.152 120.596 120.400 0.073 0.000 2.318 11 K HA 0.206 4.527 4.320 0.000 0.000 0.249 11 K C -1.105 175.527 176.600 0.052 0.000 0.942 11 K CA -0.741 55.566 56.287 0.032 0.000 0.808 11 K CB 2.204 34.715 32.500 0.017 0.000 1.189 11 K HN 0.055 nan 8.250 nan 0.000 0.428 12 Q N 0.823 120.626 119.800 0.005 0.000 2.456 12 Q HA 0.302 4.642 4.340 0.000 0.000 0.284 12 Q C -1.088 174.907 176.000 -0.007 0.000 1.061 12 Q CA -1.094 54.702 55.803 -0.012 0.000 0.799 12 Q CB 1.571 30.302 28.738 -0.013 0.000 1.445 12 Q HN 0.435 nan 8.270 nan 0.000 0.411 13 Q N 0.657 120.455 119.800 -0.004 0.000 2.471 13 Q HA 0.180 4.520 4.340 0.000 0.000 0.223 13 Q C 0.442 176.482 176.000 0.067 0.000 1.045 13 Q CA -0.274 55.540 55.803 0.018 0.000 0.956 13 Q CB 0.728 29.468 28.738 0.004 0.000 1.249 13 Q HN 0.544 nan 8.270 nan 0.000 0.549 14 R N 0.591 121.147 120.500 0.093 0.000 2.127 14 R HA -0.088 4.252 4.340 0.000 0.000 0.228 14 R C 0.822 177.228 176.300 0.177 0.000 1.125 14 R CA 1.609 57.811 56.100 0.170 0.000 0.904 14 R CB -0.902 29.463 30.300 0.108 0.000 0.831 14 R HN 0.946 nan 8.270 nan 0.000 0.431 15 G N -0.172 108.682 108.800 0.090 0.000 2.828 15 G HA2 -0.304 3.656 3.960 0.000 0.000 0.463 15 G HA3 -0.304 3.656 3.960 0.000 0.000 0.463 15 G C -0.951 173.977 174.900 0.046 0.000 1.394 15 G CA 0.036 45.178 45.100 0.070 0.000 0.862 15 G HN 0.455 nan 8.290 nan 0.000 0.540 16 R N -0.789 119.726 120.500 0.025 0.000 2.686 16 R HA 0.600 4.940 4.340 0.000 0.000 0.283 16 R C 0.024 176.321 176.300 -0.005 0.000 0.978 16 R CA -1.100 54.990 56.100 -0.018 0.000 0.897 16 R CB 0.926 31.209 30.300 -0.028 0.000 1.192 16 R HN 0.680 nan 8.270 nan 0.000 0.457 17 L N 4.755 125.953 121.223 -0.042 0.000 2.325 17 L HA 0.399 4.739 4.340 0.000 0.000 0.284 17 L C -0.014 176.845 176.870 -0.019 0.000 1.089 17 L CA -0.696 54.132 54.840 -0.021 0.000 0.836 17 L CB 0.218 42.245 42.059 -0.053 0.000 1.184 17 L HN 0.393 nan 8.230 nan 0.000 0.444 18 K N 2.093 122.493 120.400 0.000 0.000 2.354 18 K HA 0.624 4.944 4.320 0.000 0.000 0.238 18 K C 0.571 177.173 176.600 0.003 0.000 1.068 18 K CA -0.578 55.708 56.287 -0.002 0.000 0.925 18 K CB 0.733 33.234 32.500 0.003 0.000 1.286 18 K HN 0.517 nan 8.250 nan 0.000 0.500 19 G N -0.162 108.640 108.800 0.003 0.000 2.447 19 G HA2 0.348 4.308 3.960 0.000 0.000 0.269 19 G HA3 0.348 4.308 3.960 0.000 0.000 0.269 19 G C 0.014 174.921 174.900 0.012 0.000 1.455 19 G CA 0.656 45.759 45.100 0.006 0.000 1.061 19 G HN 0.778 nan 8.290 nan 0.000 0.545 20 A N -3.472 119.357 122.820 0.014 0.000 6.082 20 A HA -0.035 4.285 4.320 0.000 0.000 0.269 20 A C 1.166 178.765 177.584 0.024 0.000 2.078 20 A CA 2.073 54.122 52.037 0.020 0.000 0.711 20 A CB -1.398 17.614 19.000 0.020 0.000 1.114 20 A HN 1.780 nan 8.150 nan 0.000 0.371 21 T N -1.822 112.750 114.554 0.030 0.000 3.245 21 T HA 0.331 4.681 4.350 0.000 0.000 0.261 21 T C 0.827 175.548 174.700 0.035 0.000 0.842 21 T CA 1.106 63.224 62.100 0.031 0.000 0.858 21 T CB 0.314 69.201 68.868 0.032 0.000 1.262 21 T HN 2.011 nan 8.240 nan 0.000 0.587 22 K N 0.332 120.757 120.400 0.042 0.000 3.263 22 K HA -0.103 4.218 4.320 0.000 0.000 0.334 22 K C 0.384 177.022 176.600 0.064 0.000 0.718 22 K CA 1.864 58.179 56.287 0.047 0.000 1.468 22 K CB -1.350 31.174 32.500 0.040 0.000 1.215 22 K HN 0.866 nan 8.250 nan 0.000 0.478 23 G N -2.677 106.163 108.800 0.066 0.000 2.317 23 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 23 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 23 G C 0.461 175.379 174.900 0.029 0.000 1.287 23 G CA 0.329 45.482 45.100 0.089 0.000 0.850 23 G HN 1.282 nan 8.290 nan 0.000 0.515 24 G N 0.340 109.104 108.800 -0.061 0.000 2.421 24 G HA2 -0.104 3.856 3.960 0.000 0.000 0.300 24 G HA3 -0.104 3.856 3.960 0.000 0.000 0.300 24 G C 0.652 175.457 174.900 -0.158 0.000 0.974 24 G CA 1.554 46.512 45.100 -0.236 0.000 1.062 24 G HN 1.565 nan 8.290 nan 0.000 0.514 25 D N -1.194 119.189 120.400 -0.029 0.000 2.395 25 D HA 0.197 4.838 4.640 0.000 0.000 0.213 25 D C 0.494 176.939 176.300 0.241 0.000 1.110 25 D CA 0.021 54.086 54.000 0.107 0.000 0.835 25 D CB -0.056 40.836 40.800 0.154 0.000 0.965 25 D HN 0.648 nan 8.370 nan 0.000 0.505 26 Y N -2.331 118.068 120.300 0.164 0.000 2.605 26 Y HA 0.577 5.127 4.550 0.000 0.000 0.343 26 Y C 1.004 177.078 175.900 0.289 0.000 1.036 26 Y CA -1.509 56.784 58.100 0.321 0.000 1.065 26 Y CB 0.553 39.157 38.460 0.240 0.000 1.288 26 Y HN -0.309 nan 8.280 nan 0.000 0.481 27 V N 1.191 121.379 119.914 0.456 0.000 2.271 27 V HA -0.116 4.004 4.120 0.000 0.000 0.221 27 V C 1.869 178.113 176.094 0.251 0.000 0.991 27 V CA 3.358 65.718 62.300 0.100 0.000 1.008 27 V CB -1.296 30.412 31.823 -0.191 0.000 0.653 27 V HN 1.569 nan 8.190 nan 0.000 0.473 28 A N -2.669 120.333 122.820 0.302 0.000 3.797 28 A HA -0.211 4.109 4.320 0.000 0.000 0.251 28 A C 0.984 178.630 177.584 0.104 0.000 0.963 28 A CA 1.915 54.133 52.037 0.303 0.000 1.494 28 A CB -1.673 17.607 19.000 0.466 0.000 0.978 28 A HN 0.545 nan 8.150 nan 0.000 0.821 29 F N -1.369 118.539 119.950 -0.070 0.000 1.997 29 F HA 0.548 5.076 4.527 0.000 0.000 0.217 29 F C 2.122 177.737 175.800 -0.309 0.000 1.228 29 F CA 0.381 58.299 58.000 -0.138 0.000 1.297 29 F CB -0.925 37.968 39.000 -0.178 0.000 1.821 29 F HN 0.351 nan 8.300 nan 0.000 0.270 30 G N 0.094 108.642 108.800 -0.420 0.000 2.394 30 G HA2 0.034 3.994 3.960 0.000 0.000 0.256 30 G HA3 0.034 3.994 3.960 0.000 0.000 0.256 30 G C 0.177 174.972 174.900 -0.175 0.000 1.504 30 G CA 0.637 45.495 45.100 -0.403 0.000 1.051 30 G HN 0.350 nan 8.290 nan 0.000 0.550 31 D N -2.310 118.032 120.400 -0.097 0.000 2.482 31 D HA 0.168 4.808 4.640 0.000 0.000 0.251 31 D C -0.287 175.809 176.300 -0.340 0.000 1.073 31 D CA 0.630 54.544 54.000 -0.143 0.000 0.892 31 D CB 0.585 41.404 40.800 0.032 0.000 1.202 31 D HN 0.254 nan 8.370 nan 0.000 0.496 32 Y N 0.051 120.277 120.300 -0.123 0.000 2.536 32 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 32 Y C 0.762 176.605 175.900 -0.094 0.000 1.000 32 Y CA -1.193 56.845 58.100 -0.103 0.000 1.051 32 Y CB 2.299 40.728 38.460 -0.052 0.000 1.259 32 Y HN -0.211 nan 8.280 nan 0.000 0.468 33 G N 0.691 109.519 108.800 0.047 0.000 2.680 33 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 33 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 33 G C -2.460 172.485 174.900 0.075 0.000 1.355 33 G CA -0.852 44.269 45.100 0.036 0.000 0.903 33 G HN 0.480 nan 8.290 nan 0.000 0.474 34 L N 0.877 122.158 121.223 0.097 0.000 2.349 34 L HA 0.797 5.137 4.340 0.000 0.000 0.278 34 L C -0.699 176.216 176.870 0.075 0.000 0.996 34 L CA -0.869 54.038 54.840 0.112 0.000 0.825 34 L CB 1.741 43.916 42.059 0.194 0.000 1.243 34 L HN 0.497 nan 8.230 nan 0.000 0.412 35 V N 4.644 124.592 119.914 0.057 0.000 2.823 35 V HA 0.867 4.987 4.120 0.000 0.000 0.312 35 V C -0.125 175.987 176.094 0.029 0.000 1.072 35 V CA -0.375 61.945 62.300 0.034 0.000 0.937 35 V CB 2.127 33.979 31.823 0.047 0.000 1.013 35 V HN 0.984 nan 8.190 nan 0.000 0.430 36 A N 5.555 128.382 122.820 0.012 0.000 2.492 36 A HA 0.460 4.780 4.320 0.000 0.000 0.254 36 A C 0.601 178.195 177.584 0.016 0.000 1.091 36 A CA 0.057 52.101 52.037 0.012 0.000 0.768 36 A CB 0.116 19.117 19.000 0.002 0.000 1.028 36 A HN 0.962 nan 8.150 nan 0.000 0.498 37 L N 1.269 122.501 121.223 0.014 0.000 2.316 37 L HA 0.142 4.482 4.340 0.000 0.000 0.207 37 L C 0.781 177.655 176.870 0.008 0.000 1.070 37 L CA 0.608 55.455 54.840 0.012 0.000 0.820 37 L CB -0.168 41.897 42.059 0.010 0.000 0.992 37 L HN 0.719 nan 8.230 nan 0.000 0.466 38 E N 0.901 121.105 120.200 0.005 0.000 2.212 38 E HA 0.301 4.651 4.350 0.000 0.000 0.270 38 E C -2.382 174.220 176.600 0.003 0.000 0.956 38 E CA -2.163 54.237 56.400 0.001 0.000 0.825 38 E CB 1.171 30.869 29.700 -0.004 0.000 1.167 38 E HN -0.079 nan 8.360 nan 0.000 0.400 39 P HA 0.362 nan 4.420 nan 0.000 0.276 39 P C -1.150 176.146 177.300 -0.005 0.000 1.244 39 P CA -0.105 62.996 63.100 0.001 0.000 0.801 39 P CB 1.418 33.112 31.700 -0.009 0.000 1.006 40 A N 0.963 123.799 122.820 0.027 0.000 2.428 40 A HA 0.531 4.851 4.320 0.000 0.000 0.304 40 A C -2.187 175.531 177.584 0.222 0.000 1.085 40 A CA -0.604 51.458 52.037 0.041 0.000 0.605 40 A CB 0.314 19.338 19.000 0.040 0.000 1.393 40 A HN 0.390 nan 8.150 nan 0.000 0.541 41 W N 0.497 121.770 121.300 -0.045 0.000 2.362 41 W HA 0.667 5.327 4.660 -0.000 0.000 0.316 41 W C -1.149 175.317 176.519 -0.088 0.000 1.024 41 W CA -1.204 56.098 57.345 -0.072 0.000 1.270 41 W CB 1.322 30.727 29.460 -0.092 0.000 1.273 41 W HN 0.408 nan 8.180 nan 0.000 0.424 42 I N 3.264 123.879 120.570 0.076 0.000 2.353 42 I HA 0.204 4.375 4.170 0.000 0.000 0.293 42 I C 1.229 177.307 176.117 -0.066 0.000 0.992 42 I CA -0.502 60.806 61.300 0.014 0.000 1.268 42 I CB 1.007 39.014 38.000 0.012 0.000 1.387 42 I HN 0.315 nan 8.210 nan 0.000 0.478 43 T N 2.615 117.125 114.554 -0.074 0.000 2.828 43 T HA 0.491 4.841 4.350 0.000 0.000 0.290 43 T C 1.247 175.919 174.700 -0.046 0.000 1.019 43 T CA -0.103 61.928 62.100 -0.115 0.000 1.031 43 T CB 1.064 69.860 68.868 -0.119 0.000 1.001 43 T HN 0.602 nan 8.240 nan 0.000 0.531 44 A N 1.495 124.294 122.820 -0.035 0.000 1.858 44 A HA -0.110 4.210 4.320 0.000 0.000 0.216 44 A C 2.527 180.124 177.584 0.022 0.000 1.190 44 A CA 1.416 53.456 52.037 0.005 0.000 0.617 44 A CB -0.947 18.061 19.000 0.013 0.000 0.827 44 A HN 0.911 nan 8.150 nan 0.000 0.443 45 Q N -0.124 119.684 119.800 0.013 0.000 2.096 45 Q HA -0.324 4.016 4.340 0.000 0.000 0.208 45 Q C 1.959 177.976 176.000 0.028 0.000 0.993 45 Q CA 2.115 57.930 55.803 0.020 0.000 0.862 45 Q CB -0.894 27.854 28.738 0.016 0.000 0.915 45 Q HN 0.768 nan 8.270 nan 0.000 0.416 46 Q N 0.582 120.398 119.800 0.026 0.000 2.062 46 Q HA -0.157 4.183 4.340 0.000 0.000 0.209 46 Q C 2.273 178.319 176.000 0.078 0.000 0.996 46 Q CA 2.167 57.996 55.803 0.044 0.000 0.859 46 Q CB -0.275 28.487 28.738 0.040 0.000 0.920 46 Q HN 0.493 nan 8.270 nan 0.000 0.415 47 I N -0.231 120.400 120.570 0.100 0.000 2.058 47 I HA -0.305 3.866 4.170 0.000 0.000 0.235 47 I C 2.365 178.556 176.117 0.124 0.000 1.053 47 I CA 1.525 62.937 61.300 0.186 0.000 1.313 47 I CB -0.558 37.545 38.000 0.172 0.000 1.039 47 I HN 0.256 nan 8.210 nan 0.000 0.396 48 E N 1.482 121.730 120.200 0.081 0.000 2.108 48 E HA -0.309 4.041 4.350 0.000 0.000 0.203 48 E C 2.052 178.657 176.600 0.009 0.000 1.022 48 E CA 2.244 58.670 56.400 0.043 0.000 0.823 48 E CB -0.295 29.423 29.700 0.030 0.000 0.744 48 E HN 0.463 nan 8.360 nan 0.000 0.456 49 A N 0.386 123.213 122.820 0.012 0.000 1.940 49 A HA -0.103 4.217 4.320 0.000 0.000 0.219 49 A C 2.377 179.939 177.584 -0.037 0.000 1.176 49 A CA 2.349 54.382 52.037 -0.007 0.000 0.631 49 A CB -1.001 18.003 19.000 0.007 0.000 0.814 49 A HN 0.452 nan 8.150 nan 0.000 0.446 50 A N -0.431 122.360 122.820 -0.049 0.000 1.826 50 A HA -0.083 4.237 4.320 0.000 0.000 0.214 50 A C 2.212 179.671 177.584 -0.208 0.000 1.212 50 A CA 1.503 53.458 52.037 -0.136 0.000 0.605 50 A CB -0.675 18.217 19.000 -0.180 0.000 0.861 50 A HN 0.499 nan 8.150 nan 0.000 0.447 51 R N -0.143 120.231 120.500 -0.210 0.000 2.153 51 R HA -0.180 4.160 4.340 0.000 0.000 0.252 51 R C 1.858 178.075 176.300 -0.139 0.000 1.158 51 R CA 2.092 58.076 56.100 -0.193 0.000 0.975 51 R CB -0.657 29.613 30.300 -0.050 0.000 0.871 51 R HN 0.336 nan 8.270 nan 0.000 0.450 52 V N 0.892 120.748 119.914 -0.097 0.000 2.222 52 V HA -0.268 3.852 4.120 0.000 0.000 0.240 52 V C 2.483 178.509 176.094 -0.114 0.000 1.040 52 V CA 2.072 64.323 62.300 -0.082 0.000 0.988 52 V CB -1.191 30.602 31.823 -0.051 0.000 0.633 52 V HN 0.590 nan 8.190 nan 0.000 0.452 53 A N -0.650 122.106 122.820 -0.106 0.000 2.067 53 A HA -0.396 3.924 4.320 0.000 0.000 0.224 53 A C 2.164 179.635 177.584 -0.189 0.000 1.172 53 A CA 3.029 54.998 52.037 -0.114 0.000 0.662 53 A CB -0.730 18.218 19.000 -0.086 0.000 0.814 53 A HN 0.614 nan 8.150 nan 0.000 0.468 54 M N -1.098 118.345 119.600 -0.262 0.000 2.066 54 M HA -0.076 4.404 4.480 0.000 0.000 0.259 54 M C 2.053 177.997 176.300 -0.593 0.000 1.074 54 M CA 2.274 57.322 55.300 -0.419 0.000 1.114 54 M CB -0.519 31.846 32.600 -0.390 0.000 1.306 54 M HN 0.176 nan 8.290 nan 0.000 0.411 55 V N 0.502 120.182 119.914 -0.389 0.000 2.233 55 V HA -0.313 3.807 4.120 0.000 0.000 0.247 55 V C 2.564 178.513 176.094 -0.242 0.000 1.050 55 V CA 1.967 64.085 62.300 -0.303 0.000 1.010 55 V CB -0.559 31.212 31.823 -0.087 0.000 0.637 55 V HN 0.553 nan 8.190 nan 0.000 0.444 56 R N -0.309 120.103 120.500 -0.146 0.000 2.196 56 R HA -0.288 4.052 4.340 0.000 0.000 0.244 56 R C 2.269 178.524 176.300 -0.075 0.000 1.121 56 R CA 2.526 58.577 56.100 -0.082 0.000 0.930 56 R CB -1.959 28.300 30.300 -0.068 0.000 0.890 56 R HN 0.838 nan 8.270 nan 0.000 0.435 57 H N 0.719 119.668 119.070 -0.202 0.000 2.325 57 H HA -0.209 4.347 4.556 0.000 0.000 0.293 57 H C 0.290 175.603 175.328 -0.026 0.000 1.106 57 H CA 2.022 57.983 56.048 -0.146 0.000 1.247 57 H CB -0.176 29.481 29.762 -0.175 0.000 1.359 57 H HN 0.199 nan 8.280 nan 0.000 0.488 58 F N 1.749 121.716 119.950 0.029 0.000 2.532 58 F HA 0.355 4.882 4.527 0.000 0.000 0.313 58 F C 0.038 175.815 175.800 -0.039 0.000 1.301 58 F CA -1.657 56.314 58.000 -0.049 0.000 1.154 58 F CB -0.817 38.254 39.000 0.119 0.000 1.335 58 F HN -0.063 nan 8.300 nan 0.000 0.542 59 R N 1.175 121.759 120.500 0.139 0.000 2.543 59 R HA -0.107 4.233 4.340 0.000 0.000 0.280 59 R C 0.243 176.596 176.300 0.089 0.000 0.885 59 R CA 0.646 56.799 56.100 0.087 0.000 1.130 59 R CB -0.317 29.993 30.300 0.018 0.000 0.871 59 R HN 0.757 nan 8.270 nan 0.000 0.424 60 R N 0.121 120.668 120.500 0.078 0.000 3.770 60 R HA -0.173 4.167 4.340 0.000 0.000 0.305 60 R C 0.661 176.971 176.300 0.016 0.000 1.184 60 R CA 0.906 57.031 56.100 0.042 0.000 0.823 60 R CB -2.043 28.264 30.300 0.012 0.000 1.285 60 R HN 0.955 nan 8.270 nan 0.000 0.499 61 G N -0.625 108.211 108.800 0.061 0.000 2.535 61 G HA2 0.538 4.498 3.960 0.000 0.000 0.282 61 G HA3 0.538 4.498 3.960 0.000 0.000 0.282 61 G C 0.979 175.813 174.900 -0.110 0.000 1.350 61 G CA -0.262 44.731 45.100 -0.178 0.000 1.039 61 G HN 0.209 nan 8.290 nan 0.000 0.509 62 G N -1.077 107.580 108.800 -0.240 0.000 2.326 62 G HA2 0.236 4.196 3.960 0.000 0.000 0.232 62 G HA3 0.236 4.196 3.960 0.000 0.000 0.232 62 G C 0.157 175.111 174.900 0.089 0.000 1.559 62 G CA 0.004 45.070 45.100 -0.056 0.000 1.031 62 G HN 0.595 nan 8.290 nan 0.000 0.498 63 K N -0.360 120.154 120.400 0.191 0.000 2.292 63 K HA 0.503 4.823 4.320 0.000 0.000 0.257 63 K C -0.880 176.007 176.600 0.477 0.000 0.940 63 K CA -0.482 55.971 56.287 0.276 0.000 0.811 63 K CB 1.253 33.903 32.500 0.249 0.000 1.120 63 K HN 0.282 nan 8.250 nan 0.000 0.428 64 I N 4.446 125.242 120.570 0.376 0.000 2.336 64 I HA 0.272 4.442 4.170 0.000 0.000 0.292 64 I C -0.870 175.501 176.117 0.423 0.000 0.991 64 I CA -0.808 60.748 61.300 0.426 0.000 1.227 64 I CB 0.719 38.864 38.000 0.241 0.000 1.366 64 I HN 0.389 nan 8.210 nan 0.000 0.466 65 F N 6.791 126.804 119.950 0.105 0.000 2.375 65 F HA 0.421 4.948 4.527 0.000 0.000 0.361 65 F C 0.379 176.225 175.800 0.076 0.000 1.117 65 F CA -1.359 56.669 58.000 0.046 0.000 1.037 65 F CB 0.929 39.910 39.000 -0.030 0.000 1.192 65 F HN 0.247 nan 8.300 nan 0.000 0.452 66 I N 0.678 121.380 120.570 0.220 0.000 2.291 66 I HA 0.499 4.670 4.170 0.000 0.000 0.292 66 I C 0.915 177.023 176.117 -0.014 0.000 1.064 66 I CA -0.396 61.013 61.300 0.182 0.000 1.269 66 I CB 1.094 39.213 38.000 0.198 0.000 1.418 66 I HN 0.591 nan 8.210 nan 0.000 0.485 67 R N 5.200 125.631 120.500 -0.116 0.000 2.310 67 R HA 0.329 4.670 4.340 0.000 0.000 0.202 67 R C 0.431 176.638 176.300 -0.156 0.000 0.933 67 R CA 0.140 56.123 56.100 -0.195 0.000 1.054 67 R CB 0.055 30.200 30.300 -0.259 0.000 0.985 67 R HN 0.844 nan 8.270 nan 0.000 0.489 68 I N -3.640 116.849 120.570 -0.134 0.000 2.982 68 I HA 0.569 4.739 4.170 0.000 0.000 0.312 68 I C -1.128 175.055 176.117 0.110 0.000 1.041 68 I CA -1.081 60.178 61.300 -0.067 0.000 1.053 68 I CB 1.756 39.662 38.000 -0.155 0.000 1.248 68 I HN -0.249 nan 8.210 nan 0.000 0.471 69 F N 4.206 124.102 119.950 -0.091 0.000 2.689 69 F HA 0.583 5.111 4.527 0.000 0.000 0.332 69 F C -2.804 172.964 175.800 -0.053 0.000 1.209 69 F CA -2.406 55.555 58.000 -0.066 0.000 1.028 69 F CB 1.676 40.644 39.000 -0.054 0.000 1.291 69 F HN 0.343 nan 8.300 nan 0.000 0.500 70 P HA 0.267 nan 4.420 nan 0.000 0.272 70 P C -0.722 176.182 177.300 -0.659 0.000 1.223 70 P CA 0.298 63.149 63.100 -0.414 0.000 0.784 70 P CB 1.376 32.916 31.700 -0.265 0.000 0.923 71 D N -0.955 119.247 120.400 -0.329 0.000 2.811 71 D HA -0.005 4.635 4.640 0.000 0.000 0.370 71 D C -0.200 176.081 176.300 -0.031 0.000 1.412 71 D CA -0.149 53.731 54.000 -0.198 0.000 0.964 71 D CB -0.645 39.988 40.800 -0.278 0.000 1.637 71 D HN 0.308 nan 8.370 nan 0.000 0.377 72 K N 1.733 122.060 120.400 -0.122 0.000 2.334 72 K HA 0.464 4.784 4.320 0.000 0.000 0.265 72 K C -2.813 173.561 176.600 -0.376 0.000 1.039 72 K CA -1.717 54.439 56.287 -0.218 0.000 0.920 72 K CB 1.562 33.867 32.500 -0.325 0.000 1.160 72 K HN -0.273 nan 8.250 nan 0.000 0.451 73 P HA -0.138 nan 4.420 nan 0.000 0.262 73 P C -1.429 175.646 177.300 -0.375 0.000 1.182 73 P CA 0.171 62.862 63.100 -0.681 0.000 0.761 73 P CB 0.166 31.623 31.700 -0.405 0.000 0.795 74 Y N 3.535 123.507 120.300 -0.547 0.000 2.367 74 Y HA 0.270 4.820 4.550 0.000 0.000 0.342 74 Y C 0.491 176.272 175.900 -0.198 0.000 0.979 74 Y CA -0.217 57.686 58.100 -0.328 0.000 1.161 74 Y CB 0.234 38.533 38.460 -0.267 0.000 1.155 74 Y HN 0.257 nan 8.280 nan 0.000 0.503 75 T N 5.505 119.827 114.554 -0.386 0.000 2.902 75 T HA 0.537 4.887 4.350 0.000 0.000 0.280 75 T C -1.000 173.463 174.700 -0.394 0.000 0.992 75 T CA -0.737 61.185 62.100 -0.298 0.000 1.015 75 T CB 0.946 69.706 68.868 -0.180 0.000 1.044 75 T HN 0.550 nan 8.240 nan 0.000 0.520 76 K N 1.390 121.655 120.400 -0.226 0.000 2.577 76 K HA 0.229 4.549 4.320 0.000 0.000 0.267 76 K C -1.407 175.134 176.600 -0.098 0.000 0.979 76 K CA -0.500 55.680 56.287 -0.179 0.000 0.942 76 K CB 0.758 33.157 32.500 -0.168 0.000 1.343 76 K HN 0.378 nan 8.250 nan 0.000 0.436 77 K N 4.132 124.488 120.400 -0.073 0.000 2.168 77 K HA 0.324 4.644 4.320 0.000 0.000 0.258 77 K C -2.194 174.384 176.600 -0.036 0.000 1.010 77 K CA -1.830 54.429 56.287 -0.047 0.000 0.929 77 K CB 0.454 32.932 32.500 -0.037 0.000 0.998 77 K HN 0.435 nan 8.250 nan 0.000 0.479 78 P HA -0.029 nan 4.420 nan 0.000 0.272 78 P C -0.531 176.762 177.300 -0.013 0.000 1.254 78 P CA -0.201 62.889 63.100 -0.016 0.000 0.795 78 P CB 0.461 32.154 31.700 -0.012 0.000 1.022 79 L N 0.786 122.005 121.223 -0.007 0.000 2.399 79 L HA 0.144 4.484 4.340 0.000 0.000 0.266 79 L C 0.361 177.228 176.870 -0.004 0.000 1.114 79 L CA -0.192 54.645 54.840 -0.005 0.000 0.804 79 L CB -0.008 42.051 42.059 -0.000 0.000 1.146 79 L HN 0.550 nan 8.230 nan 0.000 0.451 80 E N 1.100 121.298 120.200 -0.004 0.000 2.252 80 E HA -0.196 4.154 4.350 0.000 0.000 0.199 80 E C -0.998 175.599 176.600 -0.005 0.000 1.352 80 E CA 0.335 56.733 56.400 -0.004 0.000 0.682 80 E CB -0.976 28.723 29.700 -0.002 0.000 1.142 80 E HN 0.296 nan 8.360 nan 0.000 0.367 81 V N -0.044 119.866 119.914 -0.007 0.000 2.891 81 V HA 0.487 4.608 4.120 0.000 0.000 0.304 81 V C -0.082 176.006 176.094 -0.009 0.000 1.171 81 V CA -0.859 61.436 62.300 -0.008 0.000 0.943 81 V CB 1.906 33.723 31.823 -0.009 0.000 1.037 81 V HN 0.328 nan 8.190 nan 0.000 0.427 82 R N 4.781 125.276 120.500 -0.008 0.000 2.652 82 R HA 0.544 4.884 4.340 0.000 0.000 0.272 82 R C 0.395 176.689 176.300 -0.010 0.000 1.162 82 R CA -0.748 55.347 56.100 -0.008 0.000 1.199 82 R CB 0.246 30.543 30.300 -0.007 0.000 1.166 82 R HN 0.712 nan 8.270 nan 0.000 0.597 83 M N 0.112 119.706 119.600 -0.010 0.000 2.113 83 M HA 0.177 4.657 4.480 0.000 0.000 0.288 83 M C 1.116 177.410 176.300 -0.010 0.000 1.225 83 M CA 0.579 55.873 55.300 -0.011 0.000 1.148 83 M CB -0.553 32.041 32.600 -0.010 0.000 1.388 83 M HN 0.879 nan 8.290 nan 0.000 0.469 84 G N 0.253 109.047 108.800 -0.010 0.000 2.553 84 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 84 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 84 G C -0.146 174.749 174.900 -0.009 0.000 1.277 84 G CA -0.022 45.073 45.100 -0.008 0.000 0.910 84 G HN 0.744 nan 8.290 nan 0.000 0.576 85 K N -0.601 119.795 120.400 -0.007 0.000 3.069 85 K HA -0.065 4.255 4.320 0.000 0.000 0.267 85 K C 1.465 178.061 176.600 -0.007 0.000 1.082 85 K CA 2.411 58.694 56.287 -0.006 0.000 0.782 85 K CB -1.962 30.534 32.500 -0.007 0.000 1.230 85 K HN 2.893 nan 8.250 nan 0.000 0.488 86 G N -0.378 108.419 108.800 -0.006 0.000 2.587 86 G HA2 -0.312 3.648 3.960 0.000 0.000 0.212 86 G HA3 -0.312 3.648 3.960 0.000 0.000 0.212 86 G C -0.135 174.759 174.900 -0.010 0.000 1.327 86 G CA 0.274 45.371 45.100 -0.006 0.000 0.898 86 G HN 0.319 nan 8.290 nan 0.000 0.551 87 K N -0.789 119.604 120.400 -0.011 0.000 2.762 87 K HA 0.672 4.992 4.320 0.000 0.000 0.292 87 K C 0.869 177.453 176.600 -0.027 0.000 1.008 87 K CA 0.001 56.277 56.287 -0.018 0.000 1.142 87 K CB 0.689 33.179 32.500 -0.016 0.000 1.490 87 K HN 1.189 nan 8.250 nan 0.000 0.581 88 G N 0.097 108.874 108.800 -0.039 0.000 2.473 88 G HA2 0.347 4.307 3.960 0.000 0.000 0.321 88 G HA3 0.347 4.307 3.960 0.000 0.000 0.321 88 G C -1.275 173.592 174.900 -0.054 0.000 1.200 88 G CA -0.810 44.260 45.100 -0.051 0.000 0.963 88 G HN 0.664 nan 8.290 nan 0.000 0.483 89 N N -1.217 117.453 118.700 -0.051 0.000 2.379 89 N HA 0.407 5.147 4.740 0.000 0.000 0.260 89 N C 0.252 175.722 175.510 -0.067 0.000 1.254 89 N CA -0.558 52.466 53.050 -0.043 0.000 0.958 89 N CB 1.273 39.743 38.487 -0.028 0.000 1.208 89 N HN 0.260 nan 8.380 nan 0.000 0.532 90 V N 0.875 120.754 119.914 -0.057 0.000 2.924 90 V HA 0.022 4.142 4.120 0.000 0.000 0.305 90 V C 1.062 177.128 176.094 -0.046 0.000 1.073 90 V CA 0.305 62.556 62.300 -0.081 0.000 1.098 90 V CB 1.157 32.936 31.823 -0.072 0.000 1.000 90 V HN 0.708 nan 8.190 nan 0.000 0.484 91 E N 1.411 121.587 120.200 -0.039 0.000 2.290 91 E HA 0.289 4.639 4.350 0.000 0.000 0.195 91 E C 0.703 177.358 176.600 0.091 0.000 0.938 91 E CA 0.938 57.362 56.400 0.041 0.000 1.018 91 E CB 1.103 30.846 29.700 0.072 0.000 1.042 91 E HN 0.854 nan 8.360 nan 0.000 0.483 92 G N -0.982 107.884 108.800 0.110 0.000 3.039 92 G HA2 0.486 4.446 3.960 0.000 0.000 0.202 92 G HA3 0.486 4.446 3.960 0.000 0.000 0.202 92 G C -1.495 173.385 174.900 -0.034 0.000 1.151 92 G CA -0.409 44.767 45.100 0.126 0.000 0.836 92 G HN 0.035 nan 8.290 nan 0.000 0.598 93 Y N -1.547 118.704 120.300 -0.083 0.000 2.609 93 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 93 Y C 0.000 175.730 175.900 -0.284 0.000 1.058 93 Y CA -0.664 57.333 58.100 -0.171 0.000 1.055 93 Y CB 2.473 40.826 38.460 -0.178 0.000 1.292 93 Y HN 0.751 nan 8.280 nan 0.000 0.476 94 V N -1.337 118.437 119.914 -0.235 0.000 3.204 94 V HA 0.992 5.112 4.120 0.000 0.000 0.298 94 V C -1.672 174.212 176.094 -0.349 0.000 1.328 94 V CA -1.188 60.898 62.300 -0.357 0.000 1.035 94 V CB 1.479 32.909 31.823 -0.655 0.000 1.095 94 V HN 1.133 nan 8.190 nan 0.000 0.442 95 A N 1.990 124.652 122.820 -0.263 0.000 2.318 95 A HA 0.812 5.132 4.320 0.000 0.000 0.317 95 A C -0.443 177.069 177.584 -0.120 0.000 1.159 95 A CA -0.710 51.216 52.037 -0.184 0.000 0.799 95 A CB 1.545 20.474 19.000 -0.119 0.000 1.194 95 A HN 1.597 nan 8.150 nan 0.000 0.479 96 V N 4.102 123.975 119.914 -0.068 0.000 2.381 96 V HA 0.109 4.229 4.120 0.000 0.000 0.257 96 V C 0.245 176.400 176.094 0.101 0.000 1.057 96 V CA 0.132 62.508 62.300 0.126 0.000 1.013 96 V CB 0.520 32.449 31.823 0.177 0.000 1.069 96 V HN 0.610 nan 8.190 nan 0.000 0.484 97 V N 6.954 126.939 119.914 0.118 0.000 2.567 97 V HA 0.470 4.590 4.120 0.000 0.000 0.289 97 V C 0.234 176.361 176.094 0.055 0.000 1.049 97 V CA -0.521 61.811 62.300 0.054 0.000 0.969 97 V CB 1.770 33.609 31.823 0.026 0.000 0.995 97 V HN 0.815 nan 8.190 nan 0.000 0.471 98 K N 4.624 125.042 120.400 0.030 0.000 2.477 98 K HA 0.502 4.822 4.320 0.000 0.000 0.255 98 K C -2.863 173.746 176.600 0.015 0.000 0.952 98 K CA -1.979 54.323 56.287 0.025 0.000 0.826 98 K CB 2.335 34.851 32.500 0.028 0.000 1.331 98 K HN 0.305 nan 8.250 nan 0.000 0.437 99 P HA -0.004 nan 4.420 nan 0.000 0.265 99 P C 0.403 177.714 177.300 0.020 0.000 1.193 99 P CA 0.872 63.981 63.100 0.014 0.000 0.765 99 P CB 0.489 32.196 31.700 0.012 0.000 0.823 100 G N 1.528 110.342 108.800 0.024 0.000 2.179 100 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 100 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 100 G C 0.232 175.152 174.900 0.033 0.000 0.990 100 G CA -0.443 44.679 45.100 0.036 0.000 0.646 100 G HN 0.669 nan 8.290 nan 0.000 0.517 101 R N 1.003 121.509 120.500 0.011 0.000 2.308 101 R HA 0.575 4.915 4.340 0.000 0.000 0.305 101 R C 0.251 176.529 176.300 -0.036 0.000 1.053 101 R CA -0.462 55.627 56.100 -0.017 0.000 0.957 101 R CB 0.991 31.275 30.300 -0.026 0.000 1.022 101 R HN 0.276 nan 8.270 nan 0.000 0.461 102 V N 7.825 127.704 119.914 -0.058 0.000 2.387 102 V HA 0.080 4.200 4.120 0.000 0.000 0.260 102 V C 1.333 177.342 176.094 -0.142 0.000 1.054 102 V CA 0.047 62.305 62.300 -0.070 0.000 0.967 102 V CB 0.538 32.312 31.823 -0.082 0.000 1.036 102 V HN 0.888 nan 8.190 nan 0.000 0.481 103 M N 3.779 123.271 119.600 -0.180 0.000 2.171 103 M HA 0.238 4.718 4.480 0.000 0.000 0.260 103 M C -0.047 175.893 176.300 -0.599 0.000 1.087 103 M CA 1.974 57.017 55.300 -0.429 0.000 1.154 103 M CB 0.158 32.481 32.600 -0.460 0.000 1.331 103 M HN 0.533 nan 8.290 nan 0.000 0.431 104 F N -0.189 119.754 119.950 -0.013 0.000 2.664 104 F HA 0.535 5.062 4.527 0.000 0.000 0.329 104 F C -0.641 175.151 175.800 -0.012 0.000 1.090 104 F CA -1.318 56.682 58.000 0.000 0.000 0.978 104 F CB 1.261 40.277 39.000 0.027 0.000 1.378 104 F HN 0.041 nan 8.300 nan 0.000 0.495 105 E N -0.496 119.843 120.200 0.231 0.000 2.422 105 E HA 0.572 4.922 4.350 0.000 0.000 0.289 105 E C -2.062 174.564 176.600 0.042 0.000 0.985 105 E CA -1.105 55.335 56.400 0.067 0.000 0.812 105 E CB 1.944 31.600 29.700 -0.074 0.000 1.226 105 E HN 0.548 nan 8.360 nan 0.000 0.419 106 V N -0.513 119.439 119.914 0.063 0.000 2.850 106 V HA 1.005 5.125 4.120 0.000 0.000 0.315 106 V C -0.141 175.954 176.094 0.003 0.000 1.064 106 V CA -0.255 62.105 62.300 0.100 0.000 0.979 106 V CB 1.252 33.184 31.823 0.181 0.000 1.039 106 V HN 0.989 nan 8.190 nan 0.000 0.452 107 A N 1.096 123.937 122.820 0.035 0.000 2.475 107 A HA 0.870 5.190 4.320 0.000 0.000 0.301 107 A C 0.398 178.008 177.584 0.044 0.000 1.059 107 A CA -0.330 51.720 52.037 0.023 0.000 0.710 107 A CB 1.172 20.170 19.000 -0.003 0.000 1.288 107 A HN 2.763 nan 8.150 nan 0.000 0.408 108 G N -0.090 108.731 108.800 0.035 0.000 2.392 108 G HA2 0.275 4.235 3.960 0.000 0.000 0.256 108 G HA3 0.275 4.235 3.960 0.000 0.000 0.256 108 G C -0.375 174.461 174.900 -0.106 0.000 0.920 108 G CA 0.300 45.394 45.100 -0.009 0.000 1.316 108 G HN 1.894 nan 8.290 nan 0.000 0.416 109 V N 0.832 120.676 119.914 -0.117 0.000 3.174 109 V HA 0.596 4.716 4.120 0.000 0.000 0.280 109 V C 0.482 176.472 176.094 -0.172 0.000 1.554 109 V CA -0.383 61.787 62.300 -0.217 0.000 1.016 109 V CB 1.646 33.240 31.823 -0.383 0.000 1.197 109 V HN 1.232 nan 8.190 nan 0.000 0.453 110 T N 0.512 114.979 114.554 -0.145 0.000 2.926 110 T HA 0.098 4.448 4.350 0.000 0.000 0.307 110 T C 1.089 175.683 174.700 -0.177 0.000 1.059 110 T CA 0.883 62.920 62.100 -0.105 0.000 1.122 110 T CB 0.911 69.743 68.868 -0.060 0.000 0.972 110 T HN 0.942 nan 8.240 nan 0.000 0.545 111 E N 1.876 121.992 120.200 -0.141 0.000 2.160 111 E HA -0.184 4.166 4.350 0.000 0.000 0.195 111 E C 1.816 178.330 176.600 -0.143 0.000 0.991 111 E CA 1.441 57.711 56.400 -0.217 0.000 0.810 111 E CB -0.018 29.671 29.700 -0.018 0.000 0.742 111 E HN 0.897 nan 8.360 nan 0.000 0.466 112 E N 0.085 120.246 120.200 -0.065 0.000 2.118 112 E HA -0.259 4.092 4.350 0.000 0.000 0.195 112 E C 2.032 178.624 176.600 -0.013 0.000 0.992 112 E CA 1.343 57.728 56.400 -0.024 0.000 0.804 112 E CB 0.105 29.807 29.700 0.003 0.000 0.741 112 E HN 0.375 nan 8.360 nan 0.000 0.458 113 Q N -0.380 119.409 119.800 -0.018 0.000 2.062 113 Q HA -0.030 4.310 4.340 0.000 0.000 0.196 113 Q C 2.247 178.250 176.000 0.006 0.000 0.967 113 Q CA 0.949 56.799 55.803 0.077 0.000 0.832 113 Q CB -0.059 28.736 28.738 0.095 0.000 0.899 113 Q HN 0.298 nan 8.270 nan 0.000 0.442 114 A N 1.160 123.876 122.820 -0.173 0.000 1.908 114 A HA -0.177 4.143 4.320 0.000 0.000 0.218 114 A C 2.019 179.510 177.584 -0.154 0.000 1.181 114 A CA 1.311 53.214 52.037 -0.224 0.000 0.627 114 A CB -0.447 18.142 19.000 -0.684 0.000 0.818 114 A HN 0.270 nan 8.150 nan 0.000 0.445 115 M N -1.076 118.437 119.600 -0.146 0.000 2.632 115 M HA -0.064 4.416 4.480 0.000 0.000 0.256 115 M C 1.723 177.977 176.300 -0.076 0.000 1.080 115 M CA 1.284 56.540 55.300 -0.073 0.000 1.084 115 M CB -0.562 32.015 32.600 -0.037 0.000 1.439 115 M HN 0.542 nan 8.290 nan 0.000 0.509 116 E N 0.370 120.498 120.200 -0.120 0.000 2.152 116 E HA 0.167 4.517 4.350 0.000 0.000 0.195 116 E C 1.915 178.317 176.600 -0.330 0.000 0.934 116 E CA 1.204 57.485 56.400 -0.199 0.000 0.869 116 E CB -0.166 29.420 29.700 -0.190 0.000 0.842 116 E HN 0.245 nan 8.360 nan 0.000 0.472 117 A N 1.456 124.016 122.820 -0.434 0.000 1.859 117 A HA -0.203 4.117 4.320 0.000 0.000 0.217 117 A C 2.320 179.769 177.584 -0.226 0.000 1.198 117 A CA 1.827 53.616 52.037 -0.414 0.000 0.629 117 A CB -1.129 17.708 19.000 -0.272 0.000 0.830 117 A HN 0.335 nan 8.150 nan 0.000 0.446 118 L N -1.172 119.976 121.223 -0.126 0.000 2.043 118 L HA -0.246 4.094 4.340 0.000 0.000 0.212 118 L C 2.833 179.660 176.870 -0.072 0.000 1.075 118 L CA 1.937 56.732 54.840 -0.075 0.000 0.752 118 L CB -0.588 41.465 42.059 -0.010 0.000 0.891 118 L HN 0.521 nan 8.230 nan 0.000 0.432 119 R N 0.413 120.869 120.500 -0.073 0.000 2.117 119 R HA -0.216 4.125 4.340 0.000 0.000 0.243 119 R C 2.133 178.421 176.300 -0.021 0.000 1.143 119 R CA 1.619 57.687 56.100 -0.053 0.000 0.968 119 R CB -0.020 30.261 30.300 -0.032 0.000 0.863 119 R HN 0.293 nan 8.270 nan 0.000 0.444 120 I N 0.368 120.928 120.570 -0.017 0.000 2.406 120 I HA -0.058 4.112 4.170 0.000 0.000 0.249 120 I C 2.574 178.705 176.117 0.024 0.000 1.122 120 I CA 1.085 62.428 61.300 0.072 0.000 1.431 120 I CB -1.740 36.244 38.000 -0.028 0.000 1.087 120 I HN 0.192 nan 8.210 nan 0.000 0.424 121 A N 1.850 124.625 122.820 -0.075 0.000 1.884 121 A HA -0.198 4.122 4.320 0.000 0.000 0.219 121 A C 2.526 180.098 177.584 -0.021 0.000 1.197 121 A CA 2.345 54.325 52.037 -0.096 0.000 0.637 121 A CB -1.595 17.288 19.000 -0.195 0.000 0.827 121 A HN 0.424 nan 8.150 nan 0.000 0.450 122 G N -1.632 107.145 108.800 -0.039 0.000 2.581 122 G HA2 -0.341 3.619 3.960 0.000 0.000 0.223 122 G HA3 -0.341 3.619 3.960 0.000 0.000 0.223 122 G C 1.421 176.255 174.900 -0.110 0.000 1.094 122 G CA 1.379 46.435 45.100 -0.074 0.000 0.736 122 G HN 0.743 nan 8.290 nan 0.000 0.588 123 H N 0.167 119.231 119.070 -0.009 0.000 2.448 123 H HA 0.068 4.624 4.556 0.000 0.000 0.292 123 H C 2.172 177.499 175.328 -0.002 0.000 1.035 123 H CA 1.146 57.190 56.048 -0.007 0.000 1.349 123 H CB 0.269 30.021 29.762 -0.017 0.000 1.425 123 H HN 0.224 nan 8.280 nan 0.000 0.539 124 K N 0.872 121.336 120.400 0.107 0.000 2.366 124 K HA 0.103 4.423 4.320 0.000 0.000 0.198 124 K C 0.987 177.624 176.600 0.061 0.000 1.044 124 K CA 0.102 56.428 56.287 0.065 0.000 0.973 124 K CB -0.006 32.514 32.500 0.033 0.000 0.767 124 K HN 0.216 nan 8.250 nan 0.000 0.475 125 L N 2.747 124.008 121.223 0.064 0.000 2.418 125 L HA 0.110 4.450 4.340 0.000 0.000 0.265 125 L C -0.856 176.040 176.870 0.045 0.000 1.143 125 L CA -1.423 53.455 54.840 0.063 0.000 0.809 125 L CB 0.545 42.654 42.059 0.082 0.000 1.124 125 L HN -0.086 nan 8.230 nan 0.000 0.456 126 P HA -0.035 nan 4.420 nan 0.000 0.225 126 P C 0.121 177.434 177.300 0.021 0.000 1.156 126 P CA 0.982 64.101 63.100 0.032 0.000 0.787 126 P CB 0.279 32.000 31.700 0.035 0.000 0.802 127 I N -3.418 117.165 120.570 0.021 0.000 2.750 127 I HA 0.502 4.672 4.170 0.000 0.000 0.308 127 I C -0.373 175.746 176.117 0.003 0.000 1.016 127 I CA -1.598 59.709 61.300 0.012 0.000 1.098 127 I CB 2.054 40.064 38.000 0.017 0.000 1.279 127 I HN -0.382 nan 8.210 nan 0.000 0.454 128 K N 2.845 123.243 120.400 -0.004 0.000 2.326 128 K HA 0.385 4.705 4.320 0.000 0.000 0.275 128 K C -0.376 176.223 176.600 -0.003 0.000 1.018 128 K CA -0.062 56.217 56.287 -0.013 0.000 0.962 128 K CB 1.051 33.544 32.500 -0.012 0.000 0.953 128 K HN 0.837 nan 8.250 nan 0.000 0.475 129 T N -0.301 114.247 114.554 -0.009 0.000 2.906 129 T HA 0.453 4.803 4.350 0.000 0.000 0.295 129 T C -0.902 173.805 174.700 0.012 0.000 1.075 129 T CA -1.107 60.998 62.100 0.009 0.000 1.005 129 T CB 1.955 70.838 68.868 0.026 0.000 1.136 129 T HN 0.415 nan 8.240 nan 0.000 0.498 130 K N 0.901 121.318 120.400 0.028 0.000 2.318 130 K HA 0.690 5.011 4.320 0.000 0.000 0.249 130 K C -1.192 175.438 176.600 0.049 0.000 0.942 130 K CA -1.075 55.233 56.287 0.035 0.000 0.808 130 K CB 1.436 33.960 32.500 0.041 0.000 1.189 130 K HN 0.653 nan 8.250 nan 0.000 0.428 131 I N 4.857 125.459 120.570 0.053 0.000 2.330 131 I HA 0.215 4.386 4.170 0.000 0.000 0.289 131 I C -0.103 176.056 176.117 0.070 0.000 1.001 131 I CA -1.091 60.250 61.300 0.068 0.000 1.193 131 I CB 1.419 39.464 38.000 0.075 0.000 1.345 131 I HN 0.332 nan 8.210 nan 0.000 0.461 132 V N 3.799 123.746 119.914 0.054 0.000 2.732 132 V HA 0.581 4.701 4.120 0.000 0.000 0.310 132 V C 0.486 176.521 176.094 -0.098 0.000 1.053 132 V CA -0.679 61.642 62.300 0.034 0.000 0.957 132 V CB 2.186 34.074 31.823 0.108 0.000 1.018 132 V HN 0.749 nan 8.190 nan 0.000 0.452 133 R N 1.057 121.465 120.500 -0.154 0.000 1.769 133 R HA 0.496 4.836 4.340 0.000 0.000 0.141 133 R C 0.945 176.931 176.300 -0.523 0.000 1.855 133 R CA -0.052 55.851 56.100 -0.328 0.000 1.662 133 R CB 0.109 30.282 30.300 -0.212 0.000 1.064 133 R HN 0.688 nan 8.270 nan 0.000 0.499 134 R N 0.165 120.431 120.500 -0.390 0.000 2.371 134 R HA 0.020 4.360 4.340 0.000 0.000 0.261 134 R C 0.323 176.707 176.300 0.139 0.000 0.768 134 R CA 0.107 55.961 56.100 -0.410 0.000 0.992 134 R CB 0.400 30.519 30.300 -0.301 0.000 1.687 134 R HN 0.534 nan 8.270 nan 0.000 0.463 135 D N 1.515 122.071 120.400 0.259 0.000 2.207 135 D HA -0.214 4.426 4.640 0.000 0.000 0.262 135 D C 0.955 177.398 176.300 0.238 0.000 1.356 135 D CA 1.332 55.466 54.000 0.223 0.000 1.126 135 D CB -0.242 40.655 40.800 0.162 0.000 1.921 135 D HN 0.099 nan 8.370 nan 0.000 0.634 136 A N -0.292 122.578 122.820 0.083 0.000 2.543 136 A HA 0.097 4.417 4.320 0.000 0.000 0.258 136 A C 0.091 177.585 177.584 -0.150 0.000 1.391 136 A CA -0.313 51.692 52.037 -0.054 0.000 1.066 136 A CB -1.197 17.723 19.000 -0.132 0.000 0.972 136 A HN 0.302 nan 8.150 nan 0.000 0.560 137 Y N 0.553 120.854 120.300 0.002 0.000 2.470 137 Y HA 0.066 4.616 4.550 0.000 0.000 0.302 137 Y C 0.042 175.934 175.900 -0.014 0.000 1.194 137 Y CA -1.277 56.839 58.100 0.027 0.000 1.271 137 Y CB -0.342 38.179 38.460 0.102 0.000 1.092 137 Y HN 0.415 nan 8.280 nan 0.000 0.513 138 D N 2.580 123.021 120.400 0.069 0.000 2.339 138 D HA 0.038 4.678 4.640 0.000 0.000 0.256 138 D C -0.131 176.135 176.300 -0.057 0.000 1.214 138 D CA 0.228 54.238 54.000 0.017 0.000 0.877 138 D CB 0.759 41.569 40.800 0.017 0.000 1.111 138 D HN 0.081 nan 8.370 nan 0.000 0.478 139 E N 0.772 120.930 120.200 -0.071 0.000 6.993 139 E HA -0.137 4.213 4.350 0.000 0.000 0.276 139 E C -1.011 175.452 176.600 -0.229 0.000 1.113 139 E CA 0.341 56.672 56.400 -0.115 0.000 1.400 139 E CB -0.937 28.717 29.700 -0.077 0.000 0.936 139 E HN 0.688 nan 8.360 nan 0.000 0.285 140 A N 4.587 127.198 122.820 -0.349 0.000 3.464 140 A HA 0.258 4.578 4.320 0.000 0.000 0.243 140 A C 0.186 177.571 177.584 -0.332 0.000 1.100 140 A CA -0.529 51.150 52.037 -0.597 0.000 0.957 140 A CB 0.600 18.608 19.000 -1.654 0.000 1.340 140 A HN 0.270 nan 8.150 nan 0.000 0.645 141 Q N 0.000 119.724 119.800 -0.126 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 141 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481