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 2lh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 A N -0.814 121.991 122.820 -0.025 0.000 1.729 2 A HA -0.089 4.233 4.320 0.003 0.000 0.223 2 A C 0.889 178.447 177.584 -0.042 0.000 0.557 2 A CA 1.367 53.385 52.037 -0.031 0.000 1.140 2 A CB -1.526 17.458 19.000 -0.028 0.000 1.438 2 A HN 1.820 nan 8.150 nan 0.000 0.713 3 L N -1.142 120.055 121.223 -0.043 0.000 1.749 3 L HA -0.038 4.303 4.340 0.003 0.000 0.702 3 L C 0.310 177.152 176.870 -0.046 0.000 1.204 3 L CA 0.349 55.156 54.840 -0.054 0.000 1.426 3 L CB -1.911 40.101 42.059 -0.077 0.000 2.258 3 L HN 1.478 nan 8.230 nan 0.000 0.996 4 T N -3.652 110.879 114.554 -0.037 0.000 2.828 4 T HA 0.275 4.626 4.350 0.003 0.000 0.290 4 T C 1.067 175.749 174.700 -0.029 0.000 1.019 4 T CA 0.146 62.228 62.100 -0.030 0.000 1.031 4 T CB 1.784 70.638 68.868 -0.023 0.000 1.001 4 T HN 0.526 nan 8.240 nan 0.000 0.531 5 E N 0.235 120.421 120.200 -0.023 0.000 2.160 5 E HA -0.177 4.174 4.350 0.003 0.000 0.195 5 E C 2.183 178.775 176.600 -0.012 0.000 0.991 5 E CA 1.403 57.792 56.400 -0.018 0.000 0.810 5 E CB -0.218 29.474 29.700 -0.013 0.000 0.742 5 E HN 0.805 nan 8.360 nan 0.000 0.466 6 S N -0.116 115.576 115.700 -0.012 0.000 2.371 6 S HA -0.196 4.276 4.470 0.003 0.000 0.224 6 S C 1.966 176.559 174.600 -0.011 0.000 1.029 6 S CA 0.984 59.179 58.200 -0.008 0.000 0.978 6 S CB -0.251 62.944 63.200 -0.008 0.000 0.833 6 S HN 0.307 nan 8.310 nan 0.000 0.466 7 Q N 0.994 120.781 119.800 -0.022 0.000 2.124 7 Q HA 0.033 4.375 4.340 0.003 0.000 0.202 7 Q C 2.561 178.539 176.000 -0.036 0.000 0.977 7 Q CA 1.444 57.229 55.803 -0.030 0.000 0.850 7 Q CB -0.509 28.205 28.738 -0.041 0.000 0.901 7 Q HN 0.807 nan 8.270 nan 0.000 0.429 8 A N 0.830 123.627 122.820 -0.039 0.000 1.929 8 A HA -0.029 4.293 4.320 0.003 0.000 0.216 8 A C 2.259 179.844 177.584 0.002 0.000 1.176 8 A CA 1.302 53.312 52.037 -0.045 0.000 0.628 8 A CB -0.578 18.391 19.000 -0.051 0.000 0.816 8 A HN 0.382 nan 8.150 nan 0.000 0.444 9 A N -0.053 122.776 122.820 0.014 0.000 1.933 9 A HA -0.035 4.287 4.320 0.003 0.000 0.218 9 A C 2.126 179.748 177.584 0.063 0.000 1.175 9 A CA 1.441 53.503 52.037 0.042 0.000 0.628 9 A CB -0.569 18.449 19.000 0.029 0.000 0.814 9 A HN 0.473 nan 8.150 nan 0.000 0.444 10 L N -0.599 120.652 121.223 0.046 0.000 2.093 10 L HA -0.146 4.196 4.340 0.003 0.000 0.208 10 L C 2.460 179.408 176.870 0.129 0.000 1.085 10 L CA 0.982 55.866 54.840 0.073 0.000 0.755 10 L CB -0.535 41.548 42.059 0.041 0.000 0.904 10 L HN 0.243 nan 8.230 nan 0.000 0.435 11 V N -0.045 119.904 119.914 0.057 0.000 2.427 11 V HA -0.268 3.854 4.120 0.003 0.000 0.248 11 V C 2.529 178.760 176.094 0.229 0.000 1.051 11 V CA 1.711 64.013 62.300 0.003 0.000 1.048 11 V CB -0.489 31.140 31.823 -0.322 0.000 0.666 11 V HN 0.424 nan 8.190 nan 0.000 0.456 12 K N 0.019 120.564 120.400 0.241 0.000 2.025 12 K HA -0.180 4.142 4.320 0.003 0.000 0.207 12 K C 2.525 179.282 176.600 0.261 0.000 1.049 12 K CA 1.638 58.129 56.287 0.341 0.000 0.933 12 K CB -0.311 32.377 32.500 0.313 0.000 0.714 12 K HN 0.370 nan 8.250 nan 0.000 0.438 13 S N 0.386 116.211 115.700 0.208 0.000 2.353 13 S HA -0.164 4.307 4.470 0.003 0.000 0.222 13 S C 1.969 176.697 174.600 0.212 0.000 1.035 13 S CA 2.133 60.438 58.200 0.174 0.000 1.025 13 S CB -0.459 62.821 63.200 0.133 0.000 0.902 13 S HN 0.594 nan 8.310 nan 0.000 0.440 14 S N -0.861 115.024 115.700 0.308 0.000 2.423 14 S HA -0.121 4.351 4.470 0.003 0.000 0.231 14 S C 1.552 176.420 174.600 0.445 0.000 1.014 14 S CA 1.027 59.452 58.200 0.375 0.000 0.965 14 S CB -0.868 62.651 63.200 0.533 0.000 0.785 14 S HN 0.809 nan 8.310 nan 0.000 0.495 15 W N 2.429 123.926 121.300 0.329 0.000 2.476 15 W HA 0.181 4.843 4.660 0.002 0.000 0.281 15 W C 1.901 178.459 176.519 0.065 0.000 1.230 15 W CA 0.930 58.409 57.345 0.223 0.000 1.287 15 W CB -0.139 29.272 29.460 -0.082 0.000 1.108 15 W HN 0.341 nan 8.180 nan 0.000 0.567 16 E N 0.044 120.225 120.200 -0.032 0.000 2.106 16 E HA -0.218 4.133 4.350 0.003 0.000 0.192 16 E C 1.913 178.371 176.600 -0.237 0.000 0.984 16 E CA 1.515 57.750 56.400 -0.276 0.000 0.806 16 E CB -0.260 29.415 29.700 -0.043 0.000 0.750 16 E HN 0.415 nan 8.360 nan 0.000 0.458 17 E N 0.233 120.397 120.200 -0.061 0.000 2.085 17 E HA -0.216 4.136 4.350 0.003 0.000 0.194 17 E C 1.870 178.426 176.600 -0.073 0.000 0.994 17 E CA 0.973 57.348 56.400 -0.040 0.000 0.801 17 E CB -0.199 29.519 29.700 0.031 0.000 0.743 17 E HN 0.219 nan 8.360 nan 0.000 0.453 18 F N 2.048 121.840 119.950 -0.264 0.000 2.134 18 F HA -0.177 4.352 4.527 0.002 0.000 0.299 18 F C 1.941 177.584 175.800 -0.261 0.000 1.097 18 F CA 1.601 59.411 58.000 -0.316 0.000 1.264 18 F CB -0.140 38.637 39.000 -0.372 0.000 1.001 18 F HN -0.105 nan 8.300 nan 0.000 0.479 19 N N 0.197 118.626 118.700 -0.452 0.000 2.512 19 N HA -0.016 4.726 4.740 0.003 0.000 0.183 19 N C 1.588 176.852 175.510 -0.410 0.000 1.073 19 N CA 0.797 53.535 53.050 -0.521 0.000 0.911 19 N CB -0.201 37.785 38.487 -0.836 0.000 0.964 19 N HN 0.353 nan 8.380 nan 0.000 0.447 20 A N -0.479 122.137 122.820 -0.340 0.000 2.121 20 A HA -0.002 4.319 4.320 0.003 0.000 0.218 20 A C 0.960 178.377 177.584 -0.279 0.000 1.154 20 A CA 0.840 52.728 52.037 -0.248 0.000 0.679 20 A CB -0.230 18.674 19.000 -0.161 0.000 0.795 20 A HN 0.461 nan 8.150 nan 0.000 0.458 21 N N -0.137 118.326 118.700 -0.395 0.000 2.673 21 N HA 0.226 4.967 4.740 0.003 0.000 0.265 21 N C 0.529 175.653 175.510 -0.643 0.000 1.709 21 N CA -0.369 52.360 53.050 -0.535 0.000 0.792 21 N CB 0.291 38.338 38.487 -0.733 0.000 1.286 21 N HN 0.023 nan 8.380 nan 0.000 0.506 22 I N 1.232 121.501 120.570 -0.501 0.000 2.091 22 I HA -0.195 3.977 4.170 0.003 0.000 0.240 22 I C -0.674 175.289 176.117 -0.256 0.000 1.046 22 I CA 1.840 62.898 61.300 -0.404 0.000 1.306 22 I CB -2.098 35.776 38.000 -0.208 0.000 1.018 22 I HN 0.380 nan 8.210 nan 0.000 0.404 23 P HA -0.171 nan 4.420 nan 0.000 0.218 23 P C 1.761 178.998 177.300 -0.106 0.000 1.148 23 P CA 1.665 64.695 63.100 -0.118 0.000 0.822 23 P CB -0.071 31.555 31.700 -0.123 0.000 0.784 24 K N -1.071 119.193 120.400 -0.228 0.000 2.005 24 K HA -0.129 4.192 4.320 0.003 0.000 0.206 24 K C 2.204 178.752 176.600 -0.087 0.000 1.044 24 K CA 1.035 57.203 56.287 -0.198 0.000 0.942 24 K CB -0.362 31.892 32.500 -0.409 0.000 0.727 24 K HN 0.075 nan 8.250 nan 0.000 0.439 25 H N 0.115 119.056 119.070 -0.215 0.000 2.423 25 H HA -0.070 4.488 4.556 0.003 0.000 0.297 25 H C 2.247 177.572 175.328 -0.004 0.000 1.075 25 H CA 1.851 57.764 56.048 -0.225 0.000 1.342 25 H CB -0.531 28.789 29.762 -0.737 0.000 1.395 25 H HN 0.495 nan 8.280 nan 0.000 0.530 26 T N -1.792 112.823 114.554 0.103 0.000 2.896 26 T HA -0.164 4.188 4.350 0.003 0.000 0.263 26 T C 1.989 176.951 174.700 0.435 0.000 1.050 26 T CA 1.449 63.731 62.100 0.303 0.000 1.140 26 T CB -0.449 68.571 68.868 0.254 0.000 0.877 26 T HN 0.481 nan 8.240 nan 0.000 0.457 27 H N 1.091 120.290 119.070 0.216 0.000 2.395 27 H HA 0.186 4.743 4.556 0.002 0.000 0.299 27 H C 2.510 177.958 175.328 0.200 0.000 1.070 27 H CA 1.416 57.587 56.048 0.204 0.000 1.356 27 H CB -0.172 29.642 29.762 0.086 0.000 1.401 27 H HN 0.231 nan 8.280 nan 0.000 0.524 28 R N -0.064 120.534 120.500 0.163 0.000 2.075 28 R HA -0.099 4.243 4.340 0.003 0.000 0.232 28 R C 2.088 178.439 176.300 0.085 0.000 1.126 28 R CA 1.611 57.765 56.100 0.090 0.000 0.963 28 R CB -1.306 29.100 30.300 0.176 0.000 0.858 28 R HN 0.434 nan 8.270 nan 0.000 0.435 29 F N 0.023 120.003 119.950 0.051 0.000 2.065 29 F HA -0.176 4.353 4.527 0.002 0.000 0.298 29 F C 1.612 177.336 175.800 -0.128 0.000 1.112 29 F CA 1.738 59.755 58.000 0.029 0.000 1.212 29 F CB -0.680 38.407 39.000 0.146 0.000 0.975 29 F HN 0.050 nan 8.300 nan 0.000 0.476 30 F N 0.085 119.866 119.950 -0.282 0.000 2.269 30 F HA -0.203 4.325 4.527 0.003 0.000 0.301 30 F C 2.237 177.825 175.800 -0.353 0.000 1.082 30 F CA 0.502 58.264 58.000 -0.397 0.000 1.360 30 F CB -0.390 38.471 39.000 -0.230 0.000 1.041 30 F HN 0.015 nan 8.300 nan 0.000 0.512 31 I N -0.337 120.107 120.570 -0.209 0.000 2.286 31 I HA -0.215 3.956 4.170 0.003 0.000 0.245 31 I C 2.286 178.309 176.117 -0.158 0.000 1.104 31 I CA 1.340 62.522 61.300 -0.196 0.000 1.397 31 I CB -1.216 36.648 38.000 -0.227 0.000 1.072 31 I HN 0.175 nan 8.210 nan 0.000 0.417 32 L N -0.135 120.975 121.223 -0.188 0.000 2.141 32 L HA -0.157 4.184 4.340 0.003 0.000 0.209 32 L C 2.600 179.348 176.870 -0.203 0.000 1.094 32 L CA 0.636 55.380 54.840 -0.161 0.000 0.763 32 L CB -0.461 41.528 42.059 -0.117 0.000 0.908 32 L HN 0.015 nan 8.230 nan 0.000 0.437 33 V N -0.439 119.273 119.914 -0.336 0.000 2.261 33 V HA -0.282 3.839 4.120 0.003 0.000 0.246 33 V C 2.279 178.310 176.094 -0.105 0.000 1.047 33 V CA 1.424 63.559 62.300 -0.274 0.000 1.015 33 V CB -0.398 31.201 31.823 -0.374 0.000 0.642 33 V HN 0.260 nan 8.190 nan 0.000 0.446 34 L N -0.145 121.031 121.223 -0.078 0.000 2.275 34 L HA -0.083 4.259 4.340 0.003 0.000 0.215 34 L C 2.351 179.206 176.870 -0.025 0.000 1.119 34 L CA 1.483 56.310 54.840 -0.021 0.000 0.790 34 L CB -1.033 41.018 42.059 -0.013 0.000 0.919 34 L HN 0.432 nan 8.230 nan 0.000 0.443 35 E N -0.777 119.394 120.200 -0.049 0.000 2.107 35 E HA -0.125 4.227 4.350 0.003 0.000 0.191 35 E C 2.249 178.833 176.600 -0.028 0.000 0.982 35 E CA 0.923 57.301 56.400 -0.037 0.000 0.809 35 E CB 0.037 29.709 29.700 -0.046 0.000 0.756 35 E HN 0.468 nan 8.360 nan 0.000 0.459 36 I N 0.181 120.731 120.570 -0.034 0.000 2.480 36 I HA -0.026 4.145 4.170 0.003 0.000 0.251 36 I C 0.803 176.920 176.117 0.000 0.000 1.124 36 I CA 0.283 61.570 61.300 -0.021 0.000 1.444 36 I CB 0.443 38.422 38.000 -0.034 0.000 1.098 36 I HN -0.093 nan 8.210 nan 0.000 0.428 37 A N 0.527 123.354 122.820 0.012 0.000 2.872 37 A HA 0.429 4.750 4.320 0.003 0.000 0.305 37 A C -2.042 175.573 177.584 0.052 0.000 1.171 37 A CA -0.880 51.182 52.037 0.041 0.000 0.782 37 A CB 0.058 19.103 19.000 0.075 0.000 1.329 37 A HN -0.102 nan 8.150 nan 0.000 0.432 38 P HA -0.255 nan 4.420 nan 0.000 0.217 38 P C 1.679 179.009 177.300 0.050 0.000 1.151 38 P CA 2.270 65.391 63.100 0.035 0.000 0.849 38 P CB 0.203 31.917 31.700 0.022 0.000 0.787 39 A N 0.075 122.929 122.820 0.057 0.000 2.076 39 A HA -0.073 4.249 4.320 0.003 0.000 0.220 39 A C 2.315 179.950 177.584 0.084 0.000 1.160 39 A CA 1.768 53.843 52.037 0.063 0.000 0.653 39 A CB -1.435 17.604 19.000 0.066 0.000 0.801 39 A HN 0.236 nan 8.150 nan 0.000 0.455 40 A N -0.126 122.764 122.820 0.117 0.000 2.125 40 A HA -0.136 4.186 4.320 0.003 0.000 0.219 40 A C 1.997 179.680 177.584 0.165 0.000 1.156 40 A CA 1.765 53.888 52.037 0.144 0.000 0.671 40 A CB -0.447 18.674 19.000 0.203 0.000 0.794 40 A HN 0.617 nan 8.150 nan 0.000 0.459 41 K N 0.220 120.694 120.400 0.123 0.000 2.057 41 K HA -0.197 4.124 4.320 0.003 0.000 0.207 41 K C 1.082 177.711 176.600 0.049 0.000 1.049 41 K CA 1.710 58.059 56.287 0.102 0.000 0.931 41 K CB -0.281 32.245 32.500 0.045 0.000 0.714 41 K HN 0.498 nan 8.250 nan 0.000 0.440 42 D N 0.857 121.265 120.400 0.014 0.000 2.311 42 D HA -0.160 4.482 4.640 0.003 0.000 0.212 42 D C 1.864 178.115 176.300 -0.082 0.000 0.972 42 D CA 0.904 54.887 54.000 -0.028 0.000 0.887 42 D CB 0.081 40.871 40.800 -0.017 0.000 0.915 42 D HN 0.337 nan 8.370 nan 0.000 0.497 43 L N -0.368 120.780 121.223 -0.126 0.000 2.109 43 L HA -0.051 4.290 4.340 0.003 0.000 0.207 43 L C 0.661 177.274 176.870 -0.429 0.000 1.086 43 L CA 0.549 55.193 54.840 -0.327 0.000 0.760 43 L CB -0.214 41.477 42.059 -0.614 0.000 0.910 43 L HN -0.118 nan 8.230 nan 0.000 0.437 44 F N 0.005 119.737 119.950 -0.363 0.000 2.411 44 F HA 0.088 4.616 4.527 0.002 0.000 0.355 44 F C 1.670 177.091 175.800 -0.631 0.000 1.117 44 F CA -0.369 57.212 58.000 -0.698 0.000 1.139 44 F CB 1.127 39.505 39.000 -1.037 0.000 1.120 44 F HN -0.085 nan 8.300 nan 0.000 0.493 45 S N 2.868 118.329 115.700 -0.397 0.000 2.400 45 S HA -0.274 4.197 4.470 0.003 0.000 0.232 45 S C 1.545 176.103 174.600 -0.070 0.000 1.025 45 S CA 1.258 59.365 58.200 -0.155 0.000 0.993 45 S CB -0.979 62.193 63.200 -0.047 0.000 0.808 45 S HN 0.681 nan 8.310 nan 0.000 0.478 46 F N 0.181 120.123 119.950 -0.013 0.000 2.797 46 F HA 0.509 5.037 4.527 0.002 0.000 0.302 46 F C 1.445 177.204 175.800 -0.070 0.000 1.130 46 F CA -0.385 57.588 58.000 -0.044 0.000 1.387 46 F CB -0.330 38.627 39.000 -0.071 0.000 1.107 46 F HN 0.078 nan 8.300 nan 0.000 0.577 47 L N 0.134 121.287 121.223 -0.117 0.000 2.425 47 L HA 0.195 4.537 4.340 0.003 0.000 0.215 47 L C 0.803 177.653 176.870 -0.033 0.000 1.065 47 L CA -0.044 54.758 54.840 -0.062 0.000 0.842 47 L CB -0.209 41.775 42.059 -0.125 0.000 1.033 47 L HN -0.114 nan 8.230 nan 0.000 0.474 48 K N 1.272 121.642 120.400 -0.049 0.000 2.453 48 K HA 0.196 4.518 4.320 0.003 0.000 0.280 48 K C 0.985 177.580 176.600 -0.009 0.000 1.045 48 K CA 0.792 57.061 56.287 -0.029 0.000 1.059 48 K CB 0.349 32.826 32.500 -0.037 0.000 0.901 48 K HN 0.306 nan 8.250 nan 0.000 0.475 49 G N 1.932 110.729 108.800 -0.004 0.000 2.258 49 G HA2 -0.319 3.642 3.960 0.003 0.000 0.233 49 G HA3 -0.319 3.642 3.960 0.003 0.000 0.233 49 G C 0.452 175.355 174.900 0.006 0.000 1.006 49 G CA 0.285 45.386 45.100 0.001 0.000 0.620 49 G HN 0.745 nan 8.290 nan 0.000 0.511 50 T N -1.274 113.285 114.554 0.008 0.000 2.766 50 T HA 0.625 4.977 4.350 0.003 0.000 0.295 50 T C 1.309 176.016 174.700 0.011 0.000 1.024 50 T CA 1.132 63.240 62.100 0.013 0.000 1.018 50 T CB 1.768 70.648 68.868 0.020 0.000 1.002 50 T HN 0.837 nan 8.240 nan 0.000 0.532 51 S N 0.219 115.927 115.700 0.014 0.000 2.510 51 S HA 0.214 4.686 4.470 0.003 0.000 0.230 51 S C 0.406 175.017 174.600 0.018 0.000 1.066 51 S CA -0.167 58.041 58.200 0.013 0.000 0.941 51 S CB -0.202 63.005 63.200 0.012 0.000 0.829 51 S HN 0.810 nan 8.310 nan 0.000 0.530 52 E N 0.848 121.063 120.200 0.025 0.000 2.235 52 E HA 0.417 4.769 4.350 0.003 0.000 0.265 52 E C -1.181 175.450 176.600 0.051 0.000 0.940 52 E CA -0.791 55.634 56.400 0.041 0.000 0.819 52 E CB 2.027 31.758 29.700 0.051 0.000 1.206 52 E HN 0.040 nan 8.360 nan 0.000 0.409 53 V N 4.213 124.170 119.914 0.071 0.000 2.425 53 V HA 0.049 4.170 4.120 0.003 0.000 0.276 53 V C -1.961 174.232 176.094 0.164 0.000 1.017 53 V CA -1.178 61.173 62.300 0.086 0.000 1.062 53 V CB -0.570 31.269 31.823 0.027 0.000 0.997 53 V HN 0.545 nan 8.190 nan 0.000 0.476 54 P HA 0.018 nan 4.420 nan 0.000 0.263 54 P C 0.233 177.578 177.300 0.076 0.000 1.175 54 P CA 0.291 63.426 63.100 0.058 0.000 0.761 54 P CB 0.605 32.320 31.700 0.026 0.000 0.794 55 Q N 1.487 121.271 119.800 -0.027 0.000 2.373 55 Q HA 0.059 4.401 4.340 0.003 0.000 0.210 55 Q C 0.102 176.036 176.000 -0.109 0.000 0.913 55 Q CA 0.817 56.523 55.803 -0.161 0.000 0.911 55 Q CB 0.051 28.586 28.738 -0.338 0.000 1.040 55 Q HN 0.533 nan 8.270 nan 0.000 0.521 56 N N 1.243 119.896 118.700 -0.079 0.000 2.660 56 N HA 0.096 4.837 4.740 0.003 0.000 0.316 56 N C -1.302 174.172 175.510 -0.061 0.000 1.774 56 N CA -0.132 52.876 53.050 -0.070 0.000 0.946 56 N CB 0.558 39.005 38.487 -0.067 0.000 1.322 56 N HN 0.046 nan 8.380 nan 0.000 0.492 57 N N 1.194 119.851 118.700 -0.072 0.000 2.425 57 N HA 0.240 4.982 4.740 0.003 0.000 0.268 57 N C -1.958 173.478 175.510 -0.124 0.000 0.991 57 N CA -1.909 51.087 53.050 -0.091 0.000 0.931 57 N CB 1.895 40.320 38.487 -0.104 0.000 1.130 57 N HN 0.007 nan 8.380 nan 0.000 0.493 58 P HA -0.017 nan 4.420 nan 0.000 0.222 58 P C 0.750 177.992 177.300 -0.095 0.000 1.153 58 P CA 0.979 64.037 63.100 -0.071 0.000 0.798 58 P CB 0.688 32.367 31.700 -0.035 0.000 0.796 59 E N -0.064 120.048 120.200 -0.147 0.000 2.031 59 E HA -0.149 4.202 4.350 0.003 0.000 0.193 59 E C 2.062 178.367 176.600 -0.491 0.000 0.994 59 E CA 0.771 57.052 56.400 -0.199 0.000 0.800 59 E CB -0.745 28.882 29.700 -0.122 0.000 0.752 59 E HN 0.157 nan 8.360 nan 0.000 0.447 60 L N 1.211 121.913 121.223 -0.867 0.000 2.043 60 L HA -0.311 4.030 4.340 0.003 0.000 0.212 60 L C 2.402 179.176 176.870 -0.161 0.000 1.075 60 L CA 1.640 55.883 54.840 -0.995 0.000 0.752 60 L CB -0.099 41.496 42.059 -0.773 0.000 0.891 60 L HN 0.161 nan 8.230 nan 0.000 0.432 61 Q N -0.769 118.978 119.800 -0.087 0.000 2.119 61 Q HA -0.146 4.196 4.340 0.003 0.000 0.201 61 Q C 2.296 178.359 176.000 0.105 0.000 0.972 61 Q CA 1.366 57.200 55.803 0.052 0.000 0.847 61 Q CB -0.220 28.520 28.738 0.003 0.000 0.903 61 Q HN 0.723 nan 8.270 nan 0.000 0.433 62 A N 0.284 123.147 122.820 0.073 0.000 1.898 62 A HA -0.225 4.097 4.320 0.003 0.000 0.216 62 A C 1.719 179.408 177.584 0.175 0.000 1.181 62 A CA 1.686 53.788 52.037 0.109 0.000 0.620 62 A CB -0.742 18.305 19.000 0.078 0.000 0.819 62 A HN 0.465 nan 8.150 nan 0.000 0.442 63 H N 0.071 119.208 119.070 0.112 0.000 2.251 63 H HA -0.072 4.485 4.556 0.002 0.000 0.294 63 H C 2.189 177.697 175.328 0.300 0.000 1.078 63 H CA 2.529 58.719 56.048 0.237 0.000 1.246 63 H CB -0.267 29.680 29.762 0.309 0.000 1.358 63 H HN 0.373 nan 8.280 nan 0.000 0.488 64 A N 0.060 123.174 122.820 0.490 0.000 2.024 64 A HA -0.086 4.236 4.320 0.003 0.000 0.220 64 A C 2.610 180.381 177.584 0.311 0.000 1.164 64 A CA 1.449 53.704 52.037 0.363 0.000 0.643 64 A CB -1.379 17.893 19.000 0.454 0.000 0.806 64 A HN 0.683 nan 8.150 nan 0.000 0.451 65 G N -0.169 108.811 108.800 0.300 0.000 2.418 65 G HA2 -0.229 3.732 3.960 0.003 0.000 0.217 65 G HA3 -0.229 3.732 3.960 0.003 0.000 0.217 65 G C 1.664 176.768 174.900 0.340 0.000 1.158 65 G CA 1.074 46.388 45.100 0.357 0.000 0.771 65 G HN 0.582 nan 8.290 nan 0.000 0.545 66 K N -0.003 120.523 120.400 0.210 0.000 2.057 66 K HA -0.029 4.293 4.320 0.003 0.000 0.207 66 K C 2.583 179.266 176.600 0.137 0.000 1.049 66 K CA 1.093 57.474 56.287 0.157 0.000 0.931 66 K CB -0.306 32.239 32.500 0.075 0.000 0.714 66 K HN 0.213 nan 8.250 nan 0.000 0.440 67 V N 0.818 120.787 119.914 0.092 0.000 2.287 67 V HA -0.255 3.867 4.120 0.003 0.000 0.248 67 V C 1.975 178.061 176.094 -0.013 0.000 1.053 67 V CA 1.846 64.150 62.300 0.006 0.000 1.027 67 V CB -0.574 31.186 31.823 -0.105 0.000 0.646 67 V HN 0.198 nan 8.190 nan 0.000 0.447 68 F N 0.024 119.919 119.950 -0.093 0.000 2.325 68 F HA -0.067 4.462 4.527 0.002 0.000 0.299 68 F C 2.441 178.348 175.800 0.178 0.000 1.090 68 F CA 1.606 59.559 58.000 -0.078 0.000 1.392 68 F CB -0.209 38.440 39.000 -0.585 0.000 1.053 68 F HN 0.007 nan 8.300 nan 0.000 0.521 69 K N 0.802 121.461 120.400 0.432 0.000 2.097 69 K HA -0.139 4.183 4.320 0.003 0.000 0.205 69 K C 1.994 178.600 176.600 0.009 0.000 1.050 69 K CA 1.045 57.471 56.287 0.231 0.000 0.938 69 K CB -0.234 32.466 32.500 0.332 0.000 0.718 69 K HN 0.289 nan 8.250 nan 0.000 0.442 70 L N 0.644 121.891 121.223 0.041 0.000 2.046 70 L HA -0.189 4.152 4.340 0.003 0.000 0.208 70 L C 2.337 179.150 176.870 -0.095 0.000 1.077 70 L CA 0.929 55.745 54.840 -0.039 0.000 0.747 70 L CB -0.418 41.631 42.059 -0.017 0.000 0.896 70 L HN 0.013 nan 8.230 nan 0.000 0.432 71 V N -0.961 118.930 119.914 -0.038 0.000 2.515 71 V HA -0.326 3.796 4.120 0.003 0.000 0.250 71 V C 2.170 178.148 176.094 -0.193 0.000 1.058 71 V CA 1.825 64.104 62.300 -0.035 0.000 1.064 71 V CB -0.825 31.094 31.823 0.160 0.000 0.675 71 V HN 0.462 nan 8.190 nan 0.000 0.461 72 Y N 1.312 121.398 120.300 -0.356 0.000 2.200 72 Y HA -0.195 4.357 4.550 0.002 0.000 0.290 72 Y C 2.525 178.129 175.900 -0.494 0.000 1.137 72 Y CA 1.975 59.724 58.100 -0.585 0.000 1.163 72 Y CB -0.058 37.871 38.460 -0.886 0.000 0.988 72 Y HN 0.288 nan 8.280 nan 0.000 0.518 73 E N 0.489 120.208 120.200 -0.801 0.000 2.110 73 E HA -0.190 4.161 4.350 0.003 0.000 0.193 73 E C 2.370 178.637 176.600 -0.555 0.000 0.988 73 E CA 0.793 56.704 56.400 -0.814 0.000 0.804 73 E CB -0.261 29.177 29.700 -0.437 0.000 0.745 73 E HN 0.635 nan 8.360 nan 0.000 0.458 74 A N 1.660 124.239 122.820 -0.402 0.000 1.883 74 A HA -0.180 4.142 4.320 0.003 0.000 0.217 74 A C 2.422 179.818 177.584 -0.314 0.000 1.186 74 A CA 1.825 53.682 52.037 -0.300 0.000 0.624 74 A CB -0.681 18.184 19.000 -0.225 0.000 0.822 74 A HN 0.304 nan 8.150 nan 0.000 0.444 75 A N -0.334 122.258 122.820 -0.380 0.000 1.972 75 A HA -0.050 4.272 4.320 0.003 0.000 0.219 75 A C 1.974 179.376 177.584 -0.303 0.000 1.169 75 A CA 1.641 53.476 52.037 -0.338 0.000 0.635 75 A CB -0.428 18.325 19.000 -0.412 0.000 0.810 75 A HN 0.433 nan 8.150 nan 0.000 0.446 76 I N -0.481 119.847 120.570 -0.405 0.000 2.333 76 I HA -0.180 3.991 4.170 0.003 0.000 0.246 76 I C 2.540 178.513 176.117 -0.240 0.000 1.106 76 I CA 1.505 62.616 61.300 -0.315 0.000 1.411 76 I CB -1.515 36.233 38.000 -0.420 0.000 1.082 76 I HN 0.527 nan 8.210 nan 0.000 0.420 77 Q N 0.976 120.614 119.800 -0.270 0.000 2.135 77 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 77 Q C 2.422 178.329 176.000 -0.155 0.000 0.981 77 Q CA 1.461 57.145 55.803 -0.198 0.000 0.856 77 Q CB -0.002 28.616 28.738 -0.201 0.000 0.902 77 Q HN 0.455 nan 8.270 nan 0.000 0.425 78 L N 0.493 121.618 121.223 -0.163 0.000 2.046 78 L HA -0.200 4.141 4.340 0.003 0.000 0.208 78 L C 2.680 179.487 176.870 -0.104 0.000 1.077 78 L CA 1.363 56.128 54.840 -0.126 0.000 0.747 78 L CB -0.466 41.516 42.059 -0.128 0.000 0.896 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 E N -0.005 120.128 120.200 -0.112 0.000 2.072 79 E HA -0.154 4.197 4.350 0.003 0.000 0.190 79 E C 2.202 178.759 176.600 -0.072 0.000 0.982 79 E CA 1.267 57.617 56.400 -0.085 0.000 0.803 79 E CB 0.204 29.853 29.700 -0.086 0.000 0.755 79 E HN 0.290 nan 8.360 nan 0.000 0.453 80 V N 0.760 120.624 119.914 -0.083 0.000 2.283 80 V HA -0.207 3.914 4.120 0.003 0.000 0.243 80 V C 2.672 178.729 176.094 -0.062 0.000 1.039 80 V CA 2.372 64.631 62.300 -0.069 0.000 1.016 80 V CB -0.636 31.140 31.823 -0.079 0.000 0.650 80 V HN 0.502 nan 8.190 nan 0.000 0.449 81 T N -3.709 110.802 114.554 -0.072 0.000 3.040 81 T HA 0.343 4.694 4.350 0.003 0.000 0.252 81 T C 1.564 176.228 174.700 -0.060 0.000 1.064 81 T CA 1.272 63.334 62.100 -0.064 0.000 1.110 81 T CB 0.935 69.761 68.868 -0.071 0.000 0.921 81 T HN 0.990 nan 8.240 nan 0.000 0.480 82 G N 0.826 109.586 108.800 -0.066 0.000 2.195 82 G HA2 -0.148 3.814 3.960 0.003 0.000 0.224 82 G HA3 -0.148 3.814 3.960 0.003 0.000 0.224 82 G C 0.178 175.038 174.900 -0.066 0.000 0.990 82 G CA 0.334 45.398 45.100 -0.060 0.000 0.639 82 G HN 1.602 nan 8.290 nan 0.000 0.514 83 V N -2.507 117.362 119.914 -0.075 0.000 3.158 83 V HA 0.917 5.039 4.120 0.003 0.000 0.311 83 V C 0.123 176.159 176.094 -0.097 0.000 1.181 83 V CA -1.097 61.156 62.300 -0.078 0.000 1.054 83 V CB 2.132 33.914 31.823 -0.069 0.000 1.085 83 V HN 0.619 nan 8.190 nan 0.000 0.446 84 V N 1.875 121.731 119.914 -0.098 0.000 2.333 84 V HA 0.355 4.477 4.120 0.003 0.000 0.274 84 V C 0.129 176.166 176.094 -0.094 0.000 1.028 84 V CA -0.456 61.778 62.300 -0.110 0.000 0.851 84 V CB 1.136 32.888 31.823 -0.119 0.000 1.000 84 V HN 0.709 nan 8.190 nan 0.000 0.456 85 V N 4.705 124.564 119.914 -0.092 0.000 2.415 85 V HA 0.106 4.228 4.120 0.003 0.000 0.267 85 V C 0.865 176.918 176.094 -0.068 0.000 1.042 85 V CA -0.121 62.134 62.300 -0.075 0.000 1.000 85 V CB 0.733 32.513 31.823 -0.071 0.000 1.015 85 V HN 0.938 nan 8.190 nan 0.000 0.478 86 T N 5.751 120.270 114.554 -0.059 0.000 2.769 86 T HA 0.225 4.577 4.350 0.003 0.000 0.293 86 T C 0.082 174.760 174.700 -0.037 0.000 0.931 86 T CA -0.323 61.747 62.100 -0.049 0.000 1.139 86 T CB 0.118 68.959 68.868 -0.045 0.000 0.881 86 T HN 0.925 nan 8.240 nan 0.000 0.532 87 D N 2.299 122.680 120.400 -0.032 0.000 2.650 87 D HA 0.516 5.157 4.640 0.003 0.000 0.255 87 D C 1.399 177.693 176.300 -0.009 0.000 1.135 87 D CA -0.806 53.181 54.000 -0.021 0.000 1.099 87 D CB 0.500 41.286 40.800 -0.023 0.000 1.273 87 D HN 0.306 nan 8.370 nan 0.000 0.628 88 A N -0.396 122.422 122.820 -0.003 0.000 1.940 88 A HA -0.134 4.187 4.320 0.003 0.000 0.219 88 A C 2.053 179.645 177.584 0.014 0.000 1.176 88 A CA 2.449 54.490 52.037 0.006 0.000 0.631 88 A CB -1.314 17.690 19.000 0.007 0.000 0.814 88 A HN 0.656 nan 8.150 nan 0.000 0.446 89 T N 0.469 115.030 114.554 0.013 0.000 2.737 89 T HA -0.062 4.290 4.350 0.003 0.000 0.265 89 T C 1.772 176.491 174.700 0.031 0.000 1.038 89 T CA 1.451 63.565 62.100 0.022 0.000 1.144 89 T CB -0.353 68.525 68.868 0.016 0.000 0.866 89 T HN 0.394 nan 8.240 nan 0.000 0.434 90 L N 0.439 121.673 121.223 0.017 0.000 2.141 90 L HA -0.030 4.312 4.340 0.003 0.000 0.209 90 L C 2.587 179.479 176.870 0.036 0.000 1.094 90 L CA 1.156 56.010 54.840 0.023 0.000 0.763 90 L CB -0.486 41.567 42.059 -0.010 0.000 0.908 90 L HN 0.238 nan 8.230 nan 0.000 0.437 91 K N 0.077 120.492 120.400 0.025 0.000 2.097 91 K HA -0.169 4.153 4.320 0.003 0.000 0.205 91 K C 1.790 178.418 176.600 0.047 0.000 1.050 91 K CA 1.498 57.803 56.287 0.030 0.000 0.938 91 K CB -0.236 32.274 32.500 0.017 0.000 0.718 91 K HN 0.191 nan 8.250 nan 0.000 0.442 92 N N 1.380 120.107 118.700 0.045 0.000 2.244 92 N HA -0.080 4.662 4.740 0.003 0.000 0.183 92 N C 1.662 177.210 175.510 0.063 0.000 1.016 92 N CA 0.618 53.695 53.050 0.046 0.000 0.866 92 N CB -0.021 38.488 38.487 0.036 0.000 0.980 92 N HN 0.064 nan 8.380 nan 0.000 0.430 93 L N -0.378 120.900 121.223 0.093 0.000 2.012 93 L HA -0.118 4.223 4.340 0.003 0.000 0.210 93 L C 2.363 179.411 176.870 0.297 0.000 1.073 93 L CA 1.572 56.514 54.840 0.170 0.000 0.748 93 L CB -1.085 41.102 42.059 0.212 0.000 0.891 93 L HN 0.372 nan 8.230 nan 0.000 0.431 94 G N -1.333 107.597 108.800 0.217 0.000 2.442 94 G HA2 -0.333 3.628 3.960 0.003 0.000 0.219 94 G HA3 -0.333 3.628 3.960 0.003 0.000 0.219 94 G C 1.802 176.809 174.900 0.177 0.000 1.141 94 G CA 1.108 46.336 45.100 0.214 0.000 0.763 94 G HN 0.401 nan 8.290 nan 0.000 0.554 95 S N -0.460 115.303 115.700 0.105 0.000 2.356 95 S HA -0.131 4.341 4.470 0.003 0.000 0.223 95 S C 2.459 177.080 174.600 0.035 0.000 1.032 95 S CA 1.724 59.960 58.200 0.060 0.000 1.005 95 S CB -0.471 62.752 63.200 0.038 0.000 0.867 95 S HN 0.322 nan 8.310 nan 0.000 0.449 96 V N 1.377 121.291 119.914 0.001 0.000 2.515 96 V HA -0.129 3.993 4.120 0.003 0.000 0.250 96 V C 1.896 177.918 176.094 -0.120 0.000 1.058 96 V CA 2.565 64.822 62.300 -0.071 0.000 1.064 96 V CB -0.867 30.896 31.823 -0.100 0.000 0.675 96 V HN 0.698 nan 8.190 nan 0.000 0.461 97 H N -0.663 118.437 119.070 0.050 0.000 2.389 97 H HA -0.056 4.501 4.556 0.003 0.000 0.299 97 H C 2.242 177.584 175.328 0.023 0.000 1.081 97 H CA 1.924 57.994 56.048 0.037 0.000 1.345 97 H CB -0.196 29.625 29.762 0.099 0.000 1.393 97 H HN 0.395 nan 8.280 nan 0.000 0.520 98 V N -0.049 119.949 119.914 0.140 0.000 2.427 98 V HA -0.234 3.888 4.120 0.003 0.000 0.248 98 V C 2.181 178.295 176.094 0.034 0.000 1.051 98 V CA 1.906 64.258 62.300 0.087 0.000 1.048 98 V CB -0.452 31.419 31.823 0.079 0.000 0.666 98 V HN 0.410 nan 8.190 nan 0.000 0.456 99 S N -0.373 115.333 115.700 0.011 0.000 2.400 99 S HA -0.161 4.311 4.470 0.003 0.000 0.232 99 S C 1.809 176.388 174.600 -0.034 0.000 1.025 99 S CA 1.120 59.313 58.200 -0.012 0.000 0.993 99 S CB -0.215 62.974 63.200 -0.017 0.000 0.808 99 S HN 0.448 nan 8.310 nan 0.000 0.478 100 K N 0.305 120.671 120.400 -0.056 0.000 2.404 100 K HA 0.226 4.547 4.320 0.003 0.000 0.194 100 K C 1.208 177.747 176.600 -0.102 0.000 1.023 100 K CA 0.525 56.747 56.287 -0.108 0.000 1.094 100 K CB -0.006 32.386 32.500 -0.180 0.000 0.841 100 K HN 0.438 nan 8.250 nan 0.000 0.523 101 G N 1.269 110.045 108.800 -0.040 0.000 2.137 101 G HA2 -0.225 3.736 3.960 0.003 0.000 0.237 101 G HA3 -0.225 3.736 3.960 0.003 0.000 0.237 101 G C 0.057 174.979 174.900 0.037 0.000 1.002 101 G CA 0.161 45.259 45.100 -0.003 0.000 0.702 101 G HN 0.094 nan 8.290 nan 0.000 0.515 102 V N 0.515 120.446 119.914 0.028 0.000 2.530 102 V HA 0.694 4.816 4.120 0.003 0.000 0.282 102 V C 0.868 177.146 176.094 0.307 0.000 1.048 102 V CA 0.211 62.571 62.300 0.100 0.000 0.997 102 V CB 1.153 33.007 31.823 0.052 0.000 0.987 102 V HN 1.113 nan 8.190 nan 0.000 0.477 103 A N 2.972 126.134 122.820 0.570 0.000 2.313 103 A HA 0.602 4.923 4.320 0.003 0.000 0.323 103 A C 0.730 178.538 177.584 0.372 0.000 1.133 103 A CA -0.555 51.675 52.037 0.323 0.000 0.847 103 A CB 0.737 19.807 19.000 0.117 0.000 1.308 103 A HN 0.733 nan 8.150 nan 0.000 0.475 104 D N 0.572 121.147 120.400 0.292 0.000 2.182 104 D HA -0.092 4.549 4.640 0.003 0.000 0.201 104 D C 1.774 178.273 176.300 0.331 0.000 0.986 104 D CA 2.002 56.196 54.000 0.324 0.000 0.847 104 D CB -0.147 40.712 40.800 0.097 0.000 0.942 104 D HN 0.585 nan 8.370 nan 0.000 0.467 105 A N -0.635 122.276 122.820 0.151 0.000 2.208 105 A HA -0.048 4.273 4.320 0.003 0.000 0.209 105 A C 1.507 179.136 177.584 0.076 0.000 1.161 105 A CA 0.566 52.648 52.037 0.075 0.000 0.782 105 A CB -0.608 18.372 19.000 -0.033 0.000 0.816 105 A HN 0.309 nan 8.150 nan 0.000 0.477 106 H N -1.843 117.306 119.070 0.133 0.000 2.395 106 H HA -0.030 4.528 4.556 0.003 0.000 0.299 106 H C 1.455 176.791 175.328 0.014 0.000 1.070 106 H CA 1.676 57.744 56.048 0.033 0.000 1.356 106 H CB -0.147 29.581 29.762 -0.057 0.000 1.401 106 H HN 0.553 nan 8.280 nan 0.000 0.524 107 F N 0.623 120.685 119.950 0.187 0.000 2.120 107 F HA -0.162 4.367 4.527 0.002 0.000 0.300 107 F C -0.565 175.350 175.800 0.192 0.000 1.095 107 F CA 0.953 59.078 58.000 0.208 0.000 1.249 107 F CB -1.515 37.600 39.000 0.192 0.000 0.995 107 F HN 0.243 nan 8.300 nan 0.000 0.480 108 P HA -0.067 nan 4.420 nan 0.000 0.223 108 P C 1.860 179.186 177.300 0.042 0.000 1.151 108 P CA 0.958 64.129 63.100 0.119 0.000 0.787 108 P CB -0.059 31.696 31.700 0.091 0.000 0.788 109 V N -0.105 119.846 119.914 0.061 0.000 2.244 109 V HA -0.181 3.940 4.120 0.003 0.000 0.244 109 V C 2.515 178.595 176.094 -0.024 0.000 1.042 109 V CA 1.795 64.107 62.300 0.021 0.000 1.006 109 V CB -1.242 30.620 31.823 0.064 0.000 0.641 109 V HN -0.054 nan 8.190 nan 0.000 0.446 110 V N 0.035 119.951 119.914 0.003 0.000 2.626 110 V HA -0.244 3.878 4.120 0.003 0.000 0.252 110 V C 2.363 178.371 176.094 -0.143 0.000 1.067 110 V CA 2.099 64.419 62.300 0.033 0.000 1.081 110 V CB -0.720 31.189 31.823 0.144 0.000 0.686 110 V HN 0.565 nan 8.190 nan 0.000 0.468 111 K N 0.078 120.244 120.400 -0.391 0.000 2.001 111 K HA -0.185 4.137 4.320 0.003 0.000 0.208 111 K C 2.208 178.577 176.600 -0.385 0.000 1.048 111 K CA 1.494 57.272 56.287 -0.847 0.000 0.932 111 K CB -0.068 32.039 32.500 -0.656 0.000 0.715 111 K HN 0.326 nan 8.250 nan 0.000 0.437 112 E N 0.374 120.457 120.200 -0.196 0.000 2.106 112 E HA -0.143 4.208 4.350 0.003 0.000 0.192 112 E C 1.916 178.464 176.600 -0.086 0.000 0.984 112 E CA 1.109 57.443 56.400 -0.109 0.000 0.806 112 E CB -0.232 29.430 29.700 -0.063 0.000 0.750 112 E HN 0.441 nan 8.360 nan 0.000 0.458 113 A N 1.128 123.902 122.820 -0.078 0.000 1.933 113 A HA -0.136 4.186 4.320 0.003 0.000 0.218 113 A C 2.308 179.963 177.584 0.117 0.000 1.175 113 A CA 1.069 53.092 52.037 -0.023 0.000 0.628 113 A CB -0.554 18.344 19.000 -0.169 0.000 0.814 113 A HN 0.175 nan 8.150 nan 0.000 0.444 114 I N -0.647 119.950 120.570 0.046 0.000 2.353 114 I HA -0.187 3.985 4.170 0.003 0.000 0.248 114 I C 2.280 178.346 176.117 -0.085 0.000 1.119 114 I CA 0.861 62.145 61.300 -0.028 0.000 1.417 114 I CB -0.266 37.520 38.000 -0.356 0.000 1.078 114 I HN 0.271 nan 8.210 nan 0.000 0.421 115 L N 0.443 121.601 121.223 -0.108 0.000 2.109 115 L HA -0.169 4.173 4.340 0.003 0.000 0.207 115 L C 2.502 179.341 176.870 -0.053 0.000 1.086 115 L CA 1.361 56.160 54.840 -0.067 0.000 0.760 115 L CB -0.417 41.641 42.059 -0.001 0.000 0.910 115 L HN 0.162 nan 8.230 nan 0.000 0.437 116 K N -0.672 119.700 120.400 -0.046 0.000 2.062 116 K HA -0.091 4.230 4.320 0.003 0.000 0.205 116 K C 2.102 178.679 176.600 -0.037 0.000 1.051 116 K CA 1.641 57.896 56.287 -0.053 0.000 0.941 116 K CB -0.222 32.252 32.500 -0.043 0.000 0.719 116 K HN 0.198 nan 8.250 nan 0.000 0.440 117 T N 2.005 116.577 114.554 0.030 0.000 2.652 117 T HA -0.121 4.231 4.350 0.003 0.000 0.267 117 T C 1.771 176.435 174.700 -0.060 0.000 1.039 117 T CA 1.093 63.233 62.100 0.068 0.000 1.153 117 T CB -0.099 68.945 68.868 0.295 0.000 0.863 117 T HN 0.066 nan 8.240 nan 0.000 0.428 118 I N 1.132 121.623 120.570 -0.133 0.000 2.493 118 I HA -0.058 4.114 4.170 0.003 0.000 0.254 118 I C 2.348 178.411 176.117 -0.090 0.000 1.160 118 I CA 1.242 62.392 61.300 -0.249 0.000 1.445 118 I CB -0.851 36.780 38.000 -0.616 0.000 1.086 118 I HN 0.285 nan 8.210 nan 0.000 0.433 119 K N 1.152 121.510 120.400 -0.070 0.000 2.155 119 K HA -0.151 4.170 4.320 0.003 0.000 0.203 119 K C 1.868 178.398 176.600 -0.117 0.000 1.052 119 K CA 1.102 57.319 56.287 -0.118 0.000 0.948 119 K CB 0.206 32.502 32.500 -0.341 0.000 0.728 119 K HN 0.348 nan 8.250 nan 0.000 0.448 120 E N -0.077 120.064 120.200 -0.098 0.000 2.072 120 E HA -0.122 4.230 4.350 0.003 0.000 0.190 120 E C 1.982 178.543 176.600 -0.066 0.000 0.982 120 E CA 1.012 57.369 56.400 -0.072 0.000 0.803 120 E CB 0.122 29.798 29.700 -0.040 0.000 0.755 120 E HN 0.045 nan 8.360 nan 0.000 0.453 121 V N 1.605 121.440 119.914 -0.131 0.000 2.287 121 V HA -0.224 3.898 4.120 0.003 0.000 0.248 121 V C 2.498 178.573 176.094 -0.032 0.000 1.053 121 V CA 1.969 64.160 62.300 -0.182 0.000 1.027 121 V CB -0.460 31.177 31.823 -0.309 0.000 0.646 121 V HN 0.301 nan 8.190 nan 0.000 0.447 122 V N -2.006 117.928 119.914 0.034 0.000 3.406 122 V HA 0.454 4.575 4.120 0.003 0.000 0.263 122 V C 1.540 177.704 176.094 0.116 0.000 1.172 122 V CA 0.742 63.105 62.300 0.106 0.000 1.140 122 V CB -0.859 31.071 31.823 0.179 0.000 0.784 122 V HN 0.649 nan 8.190 nan 0.000 0.467 123 G N 1.328 110.179 108.800 0.085 0.000 2.672 123 G HA2 -0.374 3.587 3.960 0.003 0.000 0.324 123 G HA3 -0.374 3.587 3.960 0.003 0.000 0.324 123 G C 1.288 176.268 174.900 0.132 0.000 1.286 123 G CA 1.405 46.545 45.100 0.067 0.000 1.004 123 G HN 1.634 nan 8.290 nan 0.000 0.548 124 A N -0.285 122.600 122.820 0.108 0.000 2.178 124 A HA 0.122 4.444 4.320 0.003 0.000 0.218 124 A C 2.087 179.762 177.584 0.151 0.000 1.157 124 A CA 2.186 54.298 52.037 0.124 0.000 0.689 124 A CB -0.303 18.746 19.000 0.081 0.000 0.787 124 A HN 0.594 nan 8.150 nan 0.000 0.465 125 K N -1.881 118.612 120.400 0.155 0.000 2.444 125 K HA -0.025 4.296 4.320 0.003 0.000 0.193 125 K C -0.073 176.622 176.600 0.158 0.000 1.024 125 K CA -0.386 55.979 56.287 0.130 0.000 1.077 125 K CB 0.047 32.610 32.500 0.106 0.000 0.833 125 K HN 0.634 nan 8.250 nan 0.000 0.517 126 W N 2.687 124.011 121.300 0.040 0.000 2.223 126 W HA -0.064 4.598 4.660 0.002 0.000 0.334 126 W C 0.308 176.856 176.519 0.047 0.000 1.334 126 W CA 0.677 58.048 57.345 0.045 0.000 1.246 126 W CB 0.542 30.019 29.460 0.028 0.000 1.184 126 W HN -0.042 nan 8.180 nan 0.000 0.563 127 S N 2.580 117.910 115.700 -0.616 0.000 2.651 127 S HA 0.354 4.826 4.470 0.003 0.000 0.279 127 S C 0.308 174.366 174.600 -0.903 0.000 1.148 127 S CA -0.841 57.045 58.200 -0.523 0.000 0.837 127 S CB 1.962 65.028 63.200 -0.224 0.000 1.138 127 S HN 0.654 nan 8.310 nan 0.000 0.478 128 E N 0.604 120.508 120.200 -0.493 0.000 2.072 128 E HA -0.172 4.180 4.350 0.003 0.000 0.191 128 E C 1.584 178.013 176.600 -0.286 0.000 0.985 128 E CA 1.344 57.516 56.400 -0.380 0.000 0.801 128 E CB -0.171 29.448 29.700 -0.135 0.000 0.750 128 E HN 0.811 nan 8.360 nan 0.000 0.452 129 E N 0.952 121.028 120.200 -0.206 0.000 2.097 129 E HA -0.229 4.123 4.350 0.003 0.000 0.196 129 E C 1.922 178.442 176.600 -0.134 0.000 1.000 129 E CA 0.902 57.223 56.400 -0.131 0.000 0.804 129 E CB -0.120 29.526 29.700 -0.090 0.000 0.740 129 E HN 0.139 nan 8.360 nan 0.000 0.454 130 L N 0.943 122.043 121.223 -0.205 0.000 2.109 130 L HA -0.075 4.266 4.340 0.003 0.000 0.207 130 L C 1.967 178.830 176.870 -0.012 0.000 1.086 130 L CA 1.911 56.690 54.840 -0.102 0.000 0.760 130 L CB -0.715 41.246 42.059 -0.163 0.000 0.910 130 L HN 0.259 nan 8.230 nan 0.000 0.437 131 N N -1.250 117.313 118.700 -0.228 0.000 2.142 131 N HA -0.223 4.519 4.740 0.003 0.000 0.186 131 N C 1.987 177.554 175.510 0.094 0.000 1.023 131 N CA 1.366 54.421 53.050 0.008 0.000 0.852 131 N CB 0.054 38.516 38.487 -0.042 0.000 0.998 131 N HN 0.516 nan 8.380 nan 0.000 0.424 132 S N 0.434 116.133 115.700 -0.003 0.000 2.356 132 S HA -0.069 4.402 4.470 0.003 0.000 0.223 132 S C 2.157 176.783 174.600 0.044 0.000 1.032 132 S CA 1.322 59.535 58.200 0.023 0.000 1.005 132 S CB -0.429 62.761 63.200 -0.017 0.000 0.867 132 S HN 0.441 nan 8.310 nan 0.000 0.449 133 A N 0.176 123.013 122.820 0.028 0.000 1.908 133 A HA -0.065 4.257 4.320 0.003 0.000 0.218 133 A C 1.899 179.482 177.584 -0.002 0.000 1.181 133 A CA 1.537 53.569 52.037 -0.008 0.000 0.627 133 A CB -1.318 17.657 19.000 -0.042 0.000 0.818 133 A HN 0.809 nan 8.150 nan 0.000 0.445 134 W N -0.076 121.251 121.300 0.045 0.000 2.467 134 W HA -0.006 4.656 4.660 0.002 0.000 0.275 134 W C 2.537 179.108 176.519 0.086 0.000 1.239 134 W CA 1.538 58.931 57.345 0.081 0.000 1.266 134 W CB -0.433 29.091 29.460 0.106 0.000 1.112 134 W HN 0.234 nan 8.180 nan 0.000 0.576 135 T N 0.699 115.432 114.554 0.298 0.000 2.770 135 T HA -0.148 4.204 4.350 0.003 0.000 0.263 135 T C 1.755 176.554 174.700 0.164 0.000 1.039 135 T CA 1.468 63.697 62.100 0.215 0.000 1.142 135 T CB -0.361 68.600 68.868 0.154 0.000 0.868 135 T HN -0.001 nan 8.240 nan 0.000 0.435 136 I N 1.563 122.191 120.570 0.096 0.000 2.127 136 I HA -0.207 3.965 4.170 0.003 0.000 0.241 136 I C 2.940 179.073 176.117 0.026 0.000 1.075 136 I CA 1.333 62.659 61.300 0.044 0.000 1.334 136 I CB -0.538 37.461 38.000 -0.001 0.000 1.040 136 I HN 0.178 nan 8.210 nan 0.000 0.405 137 A N -0.222 122.596 122.820 -0.002 0.000 1.972 137 A HA -0.268 4.053 4.320 0.003 0.000 0.219 137 A C 2.287 179.880 177.584 0.016 0.000 1.169 137 A CA 1.522 53.521 52.037 -0.064 0.000 0.635 137 A CB -0.948 17.933 19.000 -0.198 0.000 0.810 137 A HN 0.545 nan 8.150 nan 0.000 0.446 138 Y N 0.719 121.039 120.300 0.033 0.000 2.153 138 Y HA -0.168 4.383 4.550 0.002 0.000 0.289 138 Y C 2.020 177.937 175.900 0.028 0.000 1.127 138 Y CA 1.890 60.023 58.100 0.054 0.000 1.131 138 Y CB -0.122 38.402 38.460 0.106 0.000 0.995 138 Y HN 0.322 nan 8.280 nan 0.000 0.505 139 D N 0.151 120.683 120.400 0.220 0.000 2.116 139 D HA -0.187 4.454 4.640 0.003 0.000 0.193 139 D C 2.020 178.303 176.300 -0.028 0.000 0.998 139 D CA 1.705 55.775 54.000 0.116 0.000 0.836 139 D CB -0.205 40.657 40.800 0.103 0.000 0.951 139 D HN 0.428 nan 8.370 nan 0.000 0.449 140 E N 0.131 120.306 120.200 -0.041 0.000 2.077 140 E HA -0.140 4.212 4.350 0.003 0.000 0.193 140 E C 2.244 178.762 176.600 -0.137 0.000 0.989 140 E CA 0.269 56.620 56.400 -0.083 0.000 0.800 140 E CB -0.405 29.248 29.700 -0.078 0.000 0.746 140 E HN 0.245 nan 8.360 nan 0.000 0.452 141 L N 0.685 121.803 121.223 -0.176 0.000 2.156 141 L HA 0.013 4.354 4.340 0.003 0.000 0.208 141 L C 2.135 178.836 176.870 -0.281 0.000 1.095 141 L CA 1.648 56.356 54.840 -0.221 0.000 0.770 141 L CB -0.506 41.411 42.059 -0.237 0.000 0.914 141 L HN 0.029 nan 8.230 nan 0.000 0.439 142 A N -0.399 122.188 122.820 -0.387 0.000 1.929 142 A HA -0.118 4.203 4.320 0.003 0.000 0.216 142 A C 2.238 179.596 177.584 -0.377 0.000 1.176 142 A CA 1.684 53.462 52.037 -0.432 0.000 0.628 142 A CB -0.754 17.995 19.000 -0.418 0.000 0.816 142 A HN 0.466 nan 8.150 nan 0.000 0.444 143 I N -0.195 120.226 120.570 -0.247 0.000 2.208 143 I HA -0.254 3.918 4.170 0.003 0.000 0.245 143 I C 2.317 178.317 176.117 -0.195 0.000 1.097 143 I CA 1.341 62.521 61.300 -0.200 0.000 1.363 143 I CB -0.321 37.604 38.000 -0.125 0.000 1.051 143 I HN 0.170 nan 8.210 nan 0.000 0.413 144 V N 1.023 120.832 119.914 -0.176 0.000 2.307 144 V HA -0.264 3.858 4.120 0.003 0.000 0.245 144 V C 2.247 178.259 176.094 -0.138 0.000 1.045 144 V CA 1.842 64.059 62.300 -0.138 0.000 1.024 144 V CB -0.442 31.310 31.823 -0.118 0.000 0.651 144 V HN 0.341 nan 8.190 nan 0.000 0.449 145 I N -0.494 119.975 120.570 -0.167 0.000 2.353 145 I HA -0.198 3.974 4.170 0.003 0.000 0.248 145 I C 2.501 178.517 176.117 -0.169 0.000 1.119 145 I CA 1.399 62.628 61.300 -0.119 0.000 1.417 145 I CB -0.378 37.586 38.000 -0.059 0.000 1.078 145 I HN 0.226 nan 8.210 nan 0.000 0.421 146 K N 0.888 121.064 120.400 -0.374 0.000 2.147 146 K HA -0.197 4.125 4.320 0.003 0.000 0.205 146 K C 2.155 178.640 176.600 -0.191 0.000 1.049 146 K CA 1.147 57.203 56.287 -0.386 0.000 0.936 146 K CB -0.046 32.117 32.500 -0.561 0.000 0.722 146 K HN 0.158 nan 8.250 nan 0.000 0.446 147 K N 0.924 121.226 120.400 -0.162 0.000 2.026 147 K HA -0.159 4.163 4.320 0.003 0.000 0.208 147 K C 1.589 178.155 176.600 -0.057 0.000 1.048 147 K CA 1.396 57.623 56.287 -0.100 0.000 0.929 147 K CB 0.175 32.619 32.500 -0.094 0.000 0.713 147 K HN 0.032 nan 8.250 nan 0.000 0.439 148 E N 0.293 120.467 120.200 -0.044 0.000 2.268 148 E HA -0.172 4.179 4.350 0.003 0.000 0.195 148 E C 1.883 178.499 176.600 0.027 0.000 0.995 148 E CA 1.019 57.417 56.400 -0.002 0.000 0.836 148 E CB -0.094 29.614 29.700 0.014 0.000 0.763 148 E HN 0.476 nan 8.360 nan 0.000 0.491 149 M N 0.407 120.022 119.600 0.026 0.000 2.193 149 M HA -0.099 4.382 4.480 0.003 0.000 0.265 149 M C 1.487 177.814 176.300 0.044 0.000 1.071 149 M CA 1.125 56.464 55.300 0.066 0.000 1.140 149 M CB -0.014 32.637 32.600 0.086 0.000 1.369 149 M HN -0.135 nan 8.290 nan 0.000 0.423 150 D N 0.761 121.168 120.400 0.012 0.000 2.144 150 D HA -0.147 4.495 4.640 0.003 0.000 0.199 150 D C 1.333 177.638 176.300 0.009 0.000 0.984 150 D CA 1.280 55.284 54.000 0.007 0.000 0.834 150 D CB -0.355 40.434 40.800 -0.017 0.000 0.955 150 D HN 0.291 nan 8.370 nan 0.000 0.465 151 D N -0.342 120.061 120.400 0.005 0.000 2.219 151 D HA -0.028 4.614 4.640 0.003 0.000 0.205 151 D C 1.637 177.948 176.300 0.018 0.000 0.970 151 D CA 1.048 55.053 54.000 0.007 0.000 0.851 151 D CB -0.087 40.713 40.800 0.001 0.000 0.943 151 D HN 0.180 nan 8.370 nan 0.000 0.488 152 A N -0.116 122.722 122.820 0.030 0.000 2.218 152 A HA 0.508 4.829 4.320 0.003 0.000 0.209 152 A C 1.242 178.846 177.584 0.034 0.000 1.168 152 A CA 0.358 52.416 52.037 0.036 0.000 0.804 152 A CB -0.110 18.920 19.000 0.051 0.000 0.834 152 A HN 0.209 nan 8.150 nan 0.000 0.482 153 A N 0.000 122.840 122.820 0.033 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.056 52.037 0.031 0.000 0.836 153 A CB 0.000 19.021 19.000 0.035 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486