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 3a76_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSDLDRLASR AAIQDLYSDK LIAVDKRQEG RLASIWWDDA EWTIEGIGTY DATA SEQUENCE KGPEGALDLA NNVLWPMFHE CIHYGTNLRL EFVSADKVNG IGDVLLLGNL DATA SEQUENCE VEGNQSILIA AVFTDEYERR DGVWKFSKRN ACTNYFTPLA GIHFAPPGIH DATA SEQUENCE FA 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 S N -0.283 115.400 115.700 -0.027 0.000 2.535 2 S HA -0.174 4.295 4.470 -0.001 0.000 0.259 2 S C 0.746 175.311 174.600 -0.058 0.000 0.977 2 S CA 1.810 59.991 58.200 -0.030 0.000 0.962 2 S CB -0.685 62.501 63.200 -0.023 0.000 0.742 2 S HN 0.597 nan 8.310 nan 0.000 0.530 3 D N 2.019 122.379 120.400 -0.067 0.000 2.154 3 D HA -0.160 4.479 4.640 -0.001 0.000 0.190 3 D C 1.786 178.042 176.300 -0.075 0.000 1.003 3 D CA 1.418 55.366 54.000 -0.087 0.000 0.849 3 D CB -0.648 40.111 40.800 -0.068 0.000 0.942 3 D HN 0.427 nan 8.370 nan 0.000 0.446 4 L N 0.418 121.614 121.223 -0.045 0.000 2.064 4 L HA -0.297 4.043 4.340 -0.001 0.000 0.216 4 L C 2.093 178.954 176.870 -0.015 0.000 1.077 4 L CA 1.813 56.636 54.840 -0.028 0.000 0.766 4 L CB -0.219 41.831 42.059 -0.015 0.000 0.890 4 L HN 0.025 nan 8.230 nan 0.000 0.435 5 D N -0.656 119.740 120.400 -0.007 0.000 2.097 5 D HA -0.255 4.384 4.640 -0.001 0.000 0.195 5 D C 2.290 178.612 176.300 0.037 0.000 0.989 5 D CA 1.396 55.418 54.000 0.037 0.000 0.827 5 D CB -0.017 40.810 40.800 0.045 0.000 0.966 5 D HN 0.139 nan 8.370 nan 0.000 0.456 6 R N -0.463 119.989 120.500 -0.079 0.000 2.075 6 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 6 R C 2.090 178.321 176.300 -0.115 0.000 1.126 6 R CA 0.732 56.694 56.100 -0.230 0.000 0.963 6 R CB -0.195 29.812 30.300 -0.489 0.000 0.858 6 R HN 0.192 nan 8.270 nan 0.000 0.435 7 L N 0.654 121.823 121.223 -0.090 0.000 2.017 7 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 7 L C 2.557 179.398 176.870 -0.049 0.000 1.073 7 L CA 2.087 56.887 54.840 -0.065 0.000 0.745 7 L CB -1.551 40.474 42.059 -0.057 0.000 0.894 7 L HN 0.338 nan 8.230 nan 0.000 0.432 8 A N -1.206 121.603 122.820 -0.018 0.000 1.902 8 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 8 A C 2.567 180.136 177.584 -0.025 0.000 1.181 8 A CA 1.899 53.936 52.037 -0.001 0.000 0.623 8 A CB -0.599 18.428 19.000 0.047 0.000 0.818 8 A HN 0.430 nan 8.150 nan 0.000 0.443 9 S N -0.685 115.018 115.700 0.005 0.000 2.368 9 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 9 S C 2.115 176.440 174.600 -0.459 0.000 1.030 9 S CA 1.347 59.408 58.200 -0.231 0.000 0.999 9 S CB -0.310 62.932 63.200 0.069 0.000 0.844 9 S HN 0.588 nan 8.310 nan 0.000 0.459 10 R N 0.890 121.276 120.500 -0.190 0.000 2.083 10 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 10 R C 2.597 178.730 176.300 -0.277 0.000 1.137 10 R CA 1.341 57.305 56.100 -0.226 0.000 0.951 10 R CB -0.550 29.692 30.300 -0.095 0.000 0.851 10 R HN 0.414 nan 8.270 nan 0.000 0.434 11 A N 1.116 123.817 122.820 -0.197 0.000 1.877 11 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 11 A C 2.360 179.823 177.584 -0.201 0.000 1.186 11 A CA 1.803 53.742 52.037 -0.164 0.000 0.620 11 A CB -0.639 18.300 19.000 -0.101 0.000 0.822 11 A HN 0.423 nan 8.150 nan 0.000 0.443 12 A N -0.240 122.438 122.820 -0.237 0.000 1.898 12 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 12 A C 2.103 179.472 177.584 -0.358 0.000 1.181 12 A CA 1.487 53.387 52.037 -0.228 0.000 0.620 12 A CB -0.588 18.337 19.000 -0.125 0.000 0.819 12 A HN 0.496 nan 8.150 nan 0.000 0.442 13 I N -0.763 119.448 120.570 -0.599 0.000 2.315 13 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 13 I C 2.693 178.472 176.117 -0.562 0.000 1.117 13 I CA 1.611 62.427 61.300 -0.807 0.000 1.404 13 I CB -0.216 37.047 38.000 -1.228 0.000 1.071 13 I HN 0.395 nan 8.210 nan 0.000 0.419 14 Q N 1.228 120.793 119.800 -0.390 0.000 2.084 14 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 14 Q C 1.645 177.580 176.000 -0.109 0.000 0.978 14 Q CA 1.905 57.575 55.803 -0.221 0.000 0.844 14 Q CB -0.154 28.474 28.738 -0.184 0.000 0.898 14 Q HN 0.407 nan 8.270 nan 0.000 0.426 15 D N -0.247 120.067 120.400 -0.143 0.000 2.097 15 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 15 D C 1.943 178.176 176.300 -0.112 0.000 0.989 15 D CA 1.081 55.018 54.000 -0.105 0.000 0.827 15 D CB -0.259 40.478 40.800 -0.105 0.000 0.966 15 D HN 0.293 nan 8.370 nan 0.000 0.456 16 L N -0.128 120.991 121.223 -0.173 0.000 1.990 16 L HA -0.265 4.074 4.340 -0.001 0.000 0.213 16 L C 2.497 179.352 176.870 -0.026 0.000 1.072 16 L CA 1.378 56.115 54.840 -0.171 0.000 0.755 16 L CB -0.615 41.216 42.059 -0.380 0.000 0.889 16 L HN 0.072 nan 8.230 nan 0.000 0.432 17 Y N 0.570 120.767 120.300 -0.173 0.000 2.081 17 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 17 Y C 2.823 178.674 175.900 -0.081 0.000 1.163 17 Y CA 2.154 60.217 58.100 -0.061 0.000 1.135 17 Y CB -0.216 38.186 38.460 -0.097 0.000 0.970 17 Y HN 0.099 nan 8.280 nan 0.000 0.498 18 S N -0.197 115.504 115.700 0.002 0.000 2.406 18 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 18 S C 1.502 176.018 174.600 -0.139 0.000 1.020 18 S CA 1.060 59.218 58.200 -0.071 0.000 0.965 18 S CB -0.269 62.931 63.200 0.000 0.000 0.798 18 S HN 0.512 nan 8.310 nan 0.000 0.488 19 D N 1.511 121.830 120.400 -0.135 0.000 2.117 19 D HA -0.070 4.569 4.640 -0.001 0.000 0.197 19 D C 2.020 178.187 176.300 -0.222 0.000 0.987 19 D CA 0.794 54.703 54.000 -0.152 0.000 0.829 19 D CB -0.181 40.535 40.800 -0.141 0.000 0.961 19 D HN 0.097 nan 8.370 nan 0.000 0.460 20 K N 0.556 120.764 120.400 -0.321 0.000 2.059 20 K HA -0.162 4.157 4.320 -0.001 0.000 0.212 20 K C 2.009 178.356 176.600 -0.423 0.000 1.050 20 K CA 0.765 56.761 56.287 -0.485 0.000 0.927 20 K CB -0.413 31.627 32.500 -0.766 0.000 0.714 20 K HN 0.108 nan 8.250 nan 0.000 0.447 21 L N 0.832 121.807 121.223 -0.413 0.000 2.044 21 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 21 L C 2.418 179.131 176.870 -0.261 0.000 1.075 21 L CA 1.240 55.834 54.840 -0.410 0.000 0.747 21 L CB -0.816 41.056 42.059 -0.312 0.000 0.903 21 L HN 0.125 nan 8.230 nan 0.000 0.435 22 I N -0.617 119.848 120.570 -0.175 0.000 2.127 22 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 22 I C 2.631 178.710 176.117 -0.064 0.000 1.075 22 I CA 1.317 62.553 61.300 -0.106 0.000 1.334 22 I CB -0.582 37.368 38.000 -0.084 0.000 1.040 22 I HN 0.233 nan 8.210 nan 0.000 0.405 23 A N 0.588 123.376 122.820 -0.054 0.000 1.884 23 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 23 A C 2.435 180.129 177.584 0.183 0.000 1.197 23 A CA 2.485 54.549 52.037 0.045 0.000 0.637 23 A CB -1.227 17.792 19.000 0.032 0.000 0.827 23 A HN 0.260 nan 8.150 nan 0.000 0.450 24 V N 0.471 120.457 119.914 0.121 0.000 2.343 24 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 24 V C 2.212 178.497 176.094 0.318 0.000 1.051 24 V CA 2.369 64.849 62.300 0.300 0.000 1.036 24 V CB -0.854 30.956 31.823 -0.020 0.000 0.654 24 V HN 0.520 nan 8.190 nan 0.000 0.451 25 D N -0.129 120.310 120.400 0.064 0.000 2.103 25 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 25 D C 2.163 178.447 176.300 -0.027 0.000 0.978 25 D CA 1.088 55.101 54.000 0.021 0.000 0.829 25 D CB -0.160 40.615 40.800 -0.041 0.000 0.981 25 D HN 0.272 nan 8.370 nan 0.000 0.464 26 K N -0.053 120.322 120.400 -0.042 0.000 2.426 26 K HA 0.197 4.516 4.320 -0.001 0.000 0.193 26 K C -0.235 176.274 176.600 -0.151 0.000 1.028 26 K CA -0.049 56.189 56.287 -0.082 0.000 1.047 26 K CB 0.262 32.724 32.500 -0.062 0.000 0.821 26 K HN -0.041 nan 8.250 nan 0.000 0.513 27 R N 0.782 121.175 120.500 -0.178 0.000 3.076 27 R HA -0.173 4.166 4.340 -0.001 0.000 0.261 27 R C -1.178 174.940 176.300 -0.303 0.000 0.930 27 R CA 0.307 56.087 56.100 -0.534 0.000 0.649 27 R CB -1.961 27.782 30.300 -0.929 0.000 1.350 27 R HN 0.258 nan 8.270 nan 0.000 0.453 28 Q N 0.369 120.176 119.800 0.011 0.000 2.454 28 Q HA 0.150 4.489 4.340 -0.001 0.000 0.255 28 Q C 0.312 176.422 176.000 0.183 0.000 1.034 28 Q CA -0.540 55.293 55.803 0.049 0.000 0.736 28 Q CB 1.371 30.120 28.738 0.018 0.000 1.210 28 Q HN 0.308 nan 8.270 nan 0.000 0.500 29 E N 1.391 121.718 120.200 0.212 0.000 2.110 29 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 29 E C 1.709 178.400 176.600 0.153 0.000 0.988 29 E CA 1.213 57.770 56.400 0.262 0.000 0.804 29 E CB 0.139 29.984 29.700 0.241 0.000 0.745 29 E HN 0.805 nan 8.360 nan 0.000 0.458 30 G N 1.297 110.154 108.800 0.096 0.000 2.422 30 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 30 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 30 G C 1.613 176.542 174.900 0.048 0.000 1.146 30 G CA 0.615 45.752 45.100 0.063 0.000 0.769 30 G HN 0.100 nan 8.290 nan 0.000 0.547 31 R N -0.796 119.731 120.500 0.044 0.000 2.062 31 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 31 R C 2.442 178.748 176.300 0.011 0.000 1.125 31 R CA 0.794 56.899 56.100 0.009 0.000 0.966 31 R CB -0.390 29.908 30.300 -0.004 0.000 0.861 31 R HN 0.312 nan 8.270 nan 0.000 0.433 32 L N 0.782 122.054 121.223 0.082 0.000 2.042 32 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 32 L C 2.107 179.112 176.870 0.224 0.000 1.076 32 L CA 2.256 57.175 54.840 0.133 0.000 0.749 32 L CB -0.841 41.341 42.059 0.205 0.000 0.893 32 L HN 0.245 nan 8.230 nan 0.000 0.432 33 A N -1.292 121.644 122.820 0.195 0.000 1.968 33 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 33 A C 2.365 180.055 177.584 0.177 0.000 1.169 33 A CA 1.468 53.645 52.037 0.233 0.000 0.638 33 A CB -0.904 18.186 19.000 0.151 0.000 0.812 33 A HN 0.638 nan 8.150 nan 0.000 0.446 34 S N 0.252 115.982 115.700 0.051 0.000 2.555 34 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 34 S C 1.486 176.001 174.600 -0.142 0.000 0.978 34 S CA 0.934 59.117 58.200 -0.029 0.000 0.934 34 S CB -0.775 62.401 63.200 -0.040 0.000 0.766 34 S HN 0.809 nan 8.310 nan 0.000 0.533 35 I N -3.997 116.424 120.570 -0.249 0.000 3.968 35 I HA 0.503 4.672 4.170 -0.001 0.000 0.328 35 I C -0.222 175.559 176.117 -0.559 0.000 1.290 35 I CA -0.994 60.034 61.300 -0.453 0.000 1.163 35 I CB -0.111 37.559 38.000 -0.550 0.000 1.024 35 I HN 0.127 nan 8.210 nan 0.000 0.413 36 W N 0.813 122.056 121.300 -0.096 0.000 2.570 36 W HA 0.525 5.184 4.660 -0.001 0.000 0.337 36 W C -0.426 176.036 176.519 -0.094 0.000 1.067 36 W CA -0.732 56.581 57.345 -0.052 0.000 1.229 36 W CB 0.332 29.798 29.460 0.009 0.000 1.355 36 W HN -0.102 nan 8.180 nan 0.000 0.555 37 W N 1.667 123.171 121.300 0.340 0.000 2.129 37 W HA 0.095 4.753 4.660 -0.002 0.000 0.349 37 W C 1.038 177.678 176.519 0.202 0.000 1.279 37 W CA -0.326 57.147 57.345 0.213 0.000 1.306 37 W CB 0.590 30.147 29.460 0.162 0.000 1.140 37 W HN 0.418 nan 8.180 nan 0.000 0.613 38 D N 0.166 120.842 120.400 0.461 0.000 2.178 38 D HA -0.179 4.460 4.640 -0.001 0.000 0.202 38 D C 1.150 177.571 176.300 0.202 0.000 0.974 38 D CA 1.294 55.453 54.000 0.264 0.000 0.841 38 D CB -0.183 40.736 40.800 0.200 0.000 0.953 38 D HN 0.319 nan 8.370 nan 0.000 0.478 39 D N 0.151 120.679 120.400 0.214 0.000 2.370 39 D HA 0.157 4.796 4.640 -0.001 0.000 0.230 39 D C 0.063 176.482 176.300 0.198 0.000 1.143 39 D CA -0.280 53.811 54.000 0.151 0.000 0.834 39 D CB -0.562 40.287 40.800 0.082 0.000 0.944 39 D HN 0.045 nan 8.370 nan 0.000 0.504 40 A N 0.551 123.541 122.820 0.284 0.000 2.409 40 A HA 0.289 4.609 4.320 -0.001 0.000 0.262 40 A C 0.209 177.904 177.584 0.185 0.000 1.113 40 A CA -0.395 51.838 52.037 0.327 0.000 0.790 40 A CB 0.428 19.747 19.000 0.532 0.000 1.046 40 A HN 0.149 nan 8.150 nan 0.000 0.496 41 E N 1.866 122.176 120.200 0.184 0.000 2.114 41 E HA 0.166 4.515 4.350 -0.001 0.000 0.266 41 E C -1.565 175.134 176.600 0.165 0.000 0.896 41 E CA -0.220 56.250 56.400 0.116 0.000 0.750 41 E CB 1.428 31.187 29.700 0.097 0.000 1.121 41 E HN 0.665 nan 8.360 nan 0.000 0.413 42 W N 4.406 125.594 121.300 -0.186 0.000 2.294 42 W HA 0.284 4.944 4.660 -0.001 0.000 0.314 42 W C -1.060 175.418 176.519 -0.068 0.000 1.044 42 W CA -0.819 56.387 57.345 -0.231 0.000 1.284 42 W CB 0.910 29.917 29.460 -0.756 0.000 1.231 42 W HN 0.146 nan 8.180 nan 0.000 0.419 43 T N 7.838 122.551 114.554 0.265 0.000 2.797 43 T HA 0.572 4.921 4.350 -0.001 0.000 0.279 43 T C -0.368 174.433 174.700 0.168 0.000 0.991 43 T CA -0.463 61.704 62.100 0.113 0.000 0.979 43 T CB 1.220 70.158 68.868 0.117 0.000 0.943 43 T HN 0.243 nan 8.240 nan 0.000 0.444 44 I N 3.100 123.695 120.570 0.042 0.000 2.420 44 I HA 0.209 4.378 4.170 -0.001 0.000 0.282 44 I C 0.438 176.605 176.117 0.082 0.000 1.019 44 I CA -0.859 60.505 61.300 0.106 0.000 1.130 44 I CB 1.173 39.200 38.000 0.044 0.000 1.262 44 I HN 0.532 nan 8.210 nan 0.000 0.454 45 E N 5.096 125.358 120.200 0.102 0.000 2.529 45 E HA 0.047 4.396 4.350 -0.001 0.000 0.259 45 E C 1.166 177.813 176.600 0.078 0.000 0.966 45 E CA 0.914 57.360 56.400 0.078 0.000 0.937 45 E CB 0.550 30.297 29.700 0.079 0.000 0.923 45 E HN 0.994 nan 8.360 nan 0.000 0.468 46 G N 2.459 111.293 108.800 0.057 0.000 2.217 46 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 46 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 46 G C 0.706 175.634 174.900 0.046 0.000 0.990 46 G CA 0.362 45.495 45.100 0.056 0.000 0.627 46 G HN 0.536 nan 8.290 nan 0.000 0.522 47 I N -0.524 120.070 120.570 0.041 0.000 4.021 47 I HA 0.632 4.801 4.170 -0.001 0.000 0.245 47 I C 1.327 177.456 176.117 0.021 0.000 1.093 47 I CA 0.461 61.782 61.300 0.035 0.000 1.702 47 I CB 0.818 38.835 38.000 0.029 0.000 1.597 47 I HN 0.602 nan 8.210 nan 0.000 0.443 48 G N -0.042 108.776 108.800 0.029 0.000 2.342 48 G HA2 0.391 4.350 3.960 -0.001 0.000 0.297 48 G HA3 0.391 4.350 3.960 -0.001 0.000 0.297 48 G C -1.545 173.300 174.900 -0.092 0.000 1.313 48 G CA -0.388 44.665 45.100 -0.077 0.000 0.830 48 G HN -0.048 nan 8.290 nan 0.000 0.506 49 T N 1.192 115.580 114.554 -0.277 0.000 2.864 49 T HA 0.592 4.941 4.350 -0.001 0.000 0.310 49 T C -1.296 173.190 174.700 -0.356 0.000 1.040 49 T CA -0.045 61.942 62.100 -0.188 0.000 0.977 49 T CB 0.437 69.238 68.868 -0.111 0.000 0.976 49 T HN 0.346 nan 8.240 nan 0.000 0.459 50 Y N 1.666 121.812 120.300 -0.258 0.000 2.420 50 Y HA 0.597 5.146 4.550 -0.002 0.000 0.334 50 Y C 0.699 176.473 175.900 -0.209 0.000 1.094 50 Y CA -1.134 56.806 58.100 -0.266 0.000 1.126 50 Y CB 1.387 39.600 38.460 -0.411 0.000 1.217 50 Y HN 0.319 nan 8.280 nan 0.000 0.462 51 K N 1.144 121.525 120.400 -0.032 0.000 2.259 51 K HA 0.624 4.943 4.320 -0.001 0.000 0.252 51 K C -0.018 176.563 176.600 -0.033 0.000 0.936 51 K CA -0.528 55.742 56.287 -0.028 0.000 0.810 51 K CB 1.972 34.465 32.500 -0.010 0.000 1.143 51 K HN 0.922 nan 8.250 nan 0.000 0.427 52 G N 2.926 111.728 108.800 0.003 0.000 2.894 52 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.247 52 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.247 52 G C -1.980 172.915 174.900 -0.008 0.000 1.442 52 G CA -0.942 44.199 45.100 0.069 0.000 0.897 52 G HN 0.457 nan 8.290 nan 0.000 0.550 53 P HA -0.045 nan 4.420 nan 0.000 0.220 53 P C 1.475 178.809 177.300 0.056 0.000 1.144 53 P CA 1.649 64.840 63.100 0.152 0.000 0.800 53 P CB 0.196 32.004 31.700 0.181 0.000 0.772 54 E N -1.407 118.807 120.200 0.024 0.000 2.201 54 E HA 0.081 4.430 4.350 -0.001 0.000 0.193 54 E C 2.226 178.814 176.600 -0.021 0.000 0.957 54 E CA 0.937 57.345 56.400 0.014 0.000 0.858 54 E CB -0.887 28.830 29.700 0.028 0.000 0.816 54 E HN 0.175 nan 8.360 nan 0.000 0.475 55 G N 1.174 109.954 108.800 -0.034 0.000 2.422 55 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 55 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 55 G C 1.682 176.490 174.900 -0.153 0.000 1.140 55 G CA 0.972 46.067 45.100 -0.008 0.000 0.775 55 G HN 0.330 nan 8.290 nan 0.000 0.545 56 A N 0.875 123.552 122.820 -0.238 0.000 1.883 56 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 56 A C 2.297 179.773 177.584 -0.181 0.000 1.186 56 A CA 1.287 53.178 52.037 -0.245 0.000 0.624 56 A CB -0.398 18.354 19.000 -0.415 0.000 0.822 56 A HN 0.278 nan 8.150 nan 0.000 0.444 57 L N 0.220 121.375 121.223 -0.113 0.000 2.141 57 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 57 L C 2.143 178.900 176.870 -0.188 0.000 1.094 57 L CA 2.253 57.026 54.840 -0.113 0.000 0.763 57 L CB -1.440 40.620 42.059 0.001 0.000 0.908 57 L HN 0.551 nan 8.230 nan 0.000 0.437 58 D N -0.372 119.926 120.400 -0.170 0.000 2.097 58 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 58 D C 2.209 178.306 176.300 -0.338 0.000 0.984 58 D CA 0.858 54.771 54.000 -0.146 0.000 0.826 58 D CB 0.039 40.835 40.800 -0.007 0.000 0.973 58 D HN 0.111 nan 8.370 nan 0.000 0.460 59 L N 0.716 121.514 121.223 -0.708 0.000 2.012 59 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 59 L C 2.216 178.634 176.870 -0.754 0.000 1.073 59 L CA 2.356 56.517 54.840 -1.133 0.000 0.748 59 L CB -1.305 39.636 42.059 -1.862 0.000 0.891 59 L HN 0.092 nan 8.230 nan 0.000 0.431 60 A N -0.310 122.071 122.820 -0.731 0.000 1.845 60 A HA -0.236 4.083 4.320 -0.001 0.000 0.215 60 A C 2.143 179.245 177.584 -0.803 0.000 1.195 60 A CA 1.975 53.368 52.037 -1.072 0.000 0.616 60 A CB -0.926 17.143 19.000 -1.553 0.000 0.832 60 A HN 0.645 nan 8.150 nan 0.000 0.443 61 N N 0.138 118.599 118.700 -0.398 0.000 2.244 61 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 61 N C 0.660 176.193 175.510 0.039 0.000 1.016 61 N CA 1.306 54.383 53.050 0.046 0.000 0.866 61 N CB -0.244 38.305 38.487 0.104 0.000 0.980 61 N HN 0.527 nan 8.380 nan 0.000 0.430 62 N N -0.402 118.253 118.700 -0.075 0.000 2.197 62 N HA 0.088 4.827 4.740 -0.001 0.000 0.201 62 N C 1.190 176.664 175.510 -0.059 0.000 1.148 62 N CA 0.178 53.204 53.050 -0.039 0.000 0.883 62 N CB 1.171 39.638 38.487 -0.032 0.000 1.012 62 N HN 0.040 nan 8.380 nan 0.000 0.507 63 V N 0.088 119.927 119.914 -0.126 0.000 3.134 63 V HA 0.159 4.278 4.120 -0.001 0.000 0.222 63 V C 1.994 178.053 176.094 -0.058 0.000 1.247 63 V CA 0.147 62.379 62.300 -0.113 0.000 1.281 63 V CB -0.124 31.583 31.823 -0.193 0.000 1.169 63 V HN -0.078 nan 8.190 nan 0.000 0.512 64 L N -1.184 119.977 121.223 -0.103 0.000 2.102 64 L HA 0.003 4.342 4.340 -0.001 0.000 0.202 64 L C 2.582 179.630 176.870 0.297 0.000 1.076 64 L CA 1.402 56.291 54.840 0.083 0.000 0.761 64 L CB -0.571 41.486 42.059 -0.004 0.000 0.921 64 L HN 0.375 nan 8.230 nan 0.000 0.444 65 W N 0.877 122.244 121.300 0.111 0.000 2.355 65 W HA -0.061 4.598 4.660 -0.002 0.000 0.309 65 W C -0.090 176.470 176.519 0.068 0.000 1.206 65 W CA 0.700 58.106 57.345 0.102 0.000 1.284 65 W CB -2.485 27.008 29.460 0.057 0.000 1.145 65 W HN 0.163 nan 8.180 nan 0.000 0.502 66 P HA -0.168 nan 4.420 nan 0.000 0.222 66 P C 1.976 179.284 177.300 0.014 0.000 1.147 66 P CA 1.652 64.809 63.100 0.095 0.000 0.790 66 P CB -0.318 31.415 31.700 0.056 0.000 0.780 67 M N -2.048 117.563 119.600 0.018 0.000 2.254 67 M HA -0.003 4.476 4.480 -0.001 0.000 0.265 67 M C -0.278 175.815 176.300 -0.345 0.000 1.066 67 M CA 1.547 56.743 55.300 -0.173 0.000 1.123 67 M CB 0.073 32.549 32.600 -0.207 0.000 1.388 67 M HN -0.242 nan 8.290 nan 0.000 0.425 68 F N -0.866 119.116 119.950 0.052 0.000 2.495 68 F HA 0.299 4.825 4.527 -0.001 0.000 0.327 68 F C 1.149 176.957 175.800 0.012 0.000 1.103 68 F CA -0.964 57.069 58.000 0.056 0.000 0.949 68 F CB 0.764 39.837 39.000 0.121 0.000 1.142 68 F HN -0.037 nan 8.300 nan 0.000 0.457 69 H N 1.410 120.641 119.070 0.269 0.000 2.319 69 H HA -0.047 4.508 4.556 -0.002 0.000 0.299 69 H C -0.267 175.162 175.328 0.168 0.000 1.092 69 H CA 1.525 57.684 56.048 0.186 0.000 1.302 69 H CB 0.269 30.128 29.762 0.160 0.000 1.373 69 H HN 0.576 nan 8.280 nan 0.000 0.497 70 E N -1.105 119.291 120.200 0.325 0.000 2.392 70 E HA 0.424 4.773 4.350 -0.001 0.000 0.279 70 E C -1.034 175.608 176.600 0.069 0.000 0.964 70 E CA -0.790 55.703 56.400 0.155 0.000 0.777 70 E CB 2.212 31.969 29.700 0.094 0.000 1.249 70 E HN 0.356 nan 8.360 nan 0.000 0.449 71 C N -0.152 119.095 119.300 -0.089 0.000 3.288 71 C HA 0.893 5.352 4.460 -0.001 0.000 0.318 71 C C -1.333 173.522 174.990 -0.225 0.000 1.356 71 C CA -0.829 58.020 59.018 -0.282 0.000 1.359 71 C CB 0.766 28.059 27.740 -0.746 0.000 1.688 71 C HN 0.871 nan 8.230 nan 0.000 0.467 72 I N 0.985 121.361 120.570 -0.322 0.000 2.499 72 I HA 0.611 4.781 4.170 -0.001 0.000 0.288 72 I C -1.129 174.706 176.117 -0.469 0.000 1.048 72 I CA -0.262 60.816 61.300 -0.370 0.000 1.062 72 I CB 1.331 39.038 38.000 -0.489 0.000 1.238 72 I HN 0.873 nan 8.210 nan 0.000 0.426 73 H N 7.111 125.916 119.070 -0.440 0.000 2.556 73 H HA 0.460 5.015 4.556 -0.002 0.000 0.310 73 H C -1.405 173.705 175.328 -0.364 0.000 1.057 73 H CA -0.031 55.836 56.048 -0.301 0.000 1.264 73 H CB 0.667 30.336 29.762 -0.154 0.000 1.404 73 H HN 0.385 nan 8.280 nan 0.000 0.462 74 Y N 1.588 121.925 120.300 0.061 0.000 2.434 74 Y HA 0.398 4.947 4.550 -0.002 0.000 0.341 74 Y C 1.021 176.987 175.900 0.111 0.000 0.965 74 Y CA -0.850 57.286 58.100 0.060 0.000 1.205 74 Y CB 1.189 39.660 38.460 0.018 0.000 1.121 74 Y HN 0.753 nan 8.280 nan 0.000 0.507 75 G N 1.938 110.898 108.800 0.267 0.000 2.332 75 G HA2 0.569 4.528 3.960 -0.001 0.000 0.310 75 G HA3 0.569 4.528 3.960 -0.001 0.000 0.310 75 G C -0.350 174.774 174.900 0.373 0.000 1.123 75 G CA -0.389 44.921 45.100 0.350 0.000 0.873 75 G HN 0.576 nan 8.290 nan 0.000 0.460 76 T N -0.978 113.774 114.554 0.331 0.000 2.778 76 T HA 0.431 4.780 4.350 -0.001 0.000 0.293 76 T C 0.402 175.161 174.700 0.099 0.000 1.144 76 T CA -0.623 61.581 62.100 0.173 0.000 1.010 76 T CB 1.017 69.951 68.868 0.109 0.000 1.325 76 T HN 0.690 nan 8.240 nan 0.000 0.515 77 N N -0.609 118.101 118.700 0.018 0.000 2.693 77 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 77 N C -0.527 174.938 175.510 -0.075 0.000 1.119 77 N CA 0.261 53.301 53.050 -0.017 0.000 0.717 77 N CB -1.334 37.161 38.487 0.013 0.000 1.071 77 N HN 0.628 nan 8.380 nan 0.000 0.555 78 L N 1.167 122.269 121.223 -0.202 0.000 2.530 78 L HA 0.220 4.559 4.340 -0.001 0.000 0.273 78 L C 0.413 177.153 176.870 -0.217 0.000 1.141 78 L CA 0.382 55.004 54.840 -0.363 0.000 0.905 78 L CB 0.271 41.849 42.059 -0.802 0.000 1.202 78 L HN 0.145 nan 8.230 nan 0.000 0.473 79 R N 5.183 125.602 120.500 -0.135 0.000 2.480 79 R HA 0.717 5.056 4.340 -0.001 0.000 0.306 79 R C -1.852 174.407 176.300 -0.069 0.000 0.958 79 R CA -0.449 55.602 56.100 -0.082 0.000 0.861 79 R CB 0.941 31.218 30.300 -0.037 0.000 1.171 79 R HN 0.728 nan 8.270 nan 0.000 0.445 80 L N 4.012 125.190 121.223 -0.075 0.000 2.346 80 L HA 0.558 4.897 4.340 -0.001 0.000 0.274 80 L C -0.435 176.430 176.870 -0.009 0.000 1.007 80 L CA -0.913 53.873 54.840 -0.090 0.000 0.818 80 L CB 2.140 44.077 42.059 -0.204 0.000 1.284 80 L HN 0.749 nan 8.230 nan 0.000 0.424 81 E N 1.750 121.942 120.200 -0.014 0.000 2.234 81 E HA 0.472 4.821 4.350 -0.001 0.000 0.266 81 E C -1.438 175.184 176.600 0.037 0.000 0.877 81 E CA -0.700 55.743 56.400 0.072 0.000 0.758 81 E CB 1.701 31.441 29.700 0.067 0.000 1.170 81 E HN 0.200 nan 8.360 nan 0.000 0.415 82 F N 2.963 122.923 119.950 0.017 0.000 2.444 82 F HA 0.094 4.620 4.527 -0.002 0.000 0.360 82 F C 1.108 176.945 175.800 0.063 0.000 1.106 82 F CA -0.311 57.717 58.000 0.047 0.000 1.170 82 F CB 1.257 40.279 39.000 0.036 0.000 1.113 82 F HN 0.441 nan 8.300 nan 0.000 0.521 83 V N 1.798 121.814 119.914 0.170 0.000 2.379 83 V HA -0.080 4.039 4.120 -0.001 0.000 0.243 83 V C 1.013 177.200 176.094 0.155 0.000 1.035 83 V CA 1.647 64.028 62.300 0.136 0.000 1.035 83 V CB -0.171 31.711 31.823 0.097 0.000 0.673 83 V HN 0.768 nan 8.190 nan 0.000 0.457 84 S N -1.129 114.687 115.700 0.194 0.000 2.841 84 S HA 0.695 5.164 4.470 -0.001 0.000 0.318 84 S C 0.751 175.541 174.600 0.318 0.000 1.127 84 S CA 0.057 58.373 58.200 0.193 0.000 0.883 84 S CB 1.597 64.874 63.200 0.127 0.000 1.271 84 S HN 0.278 nan 8.310 nan 0.000 0.567 85 A N -0.358 122.615 122.820 0.254 0.000 2.206 85 A HA 0.199 4.518 4.320 -0.001 0.000 0.211 85 A C 0.862 178.678 177.584 0.387 0.000 1.158 85 A CA 0.866 53.096 52.037 0.321 0.000 0.761 85 A CB -0.601 18.497 19.000 0.163 0.000 0.801 85 A HN 0.723 nan 8.150 nan 0.000 0.473 86 D N -0.835 119.719 120.400 0.257 0.000 2.514 86 D HA 0.097 4.736 4.640 -0.001 0.000 0.225 86 D C 0.119 176.472 176.300 0.089 0.000 1.159 86 D CA 0.322 54.344 54.000 0.036 0.000 0.823 86 D CB 0.503 41.248 40.800 -0.092 0.000 1.097 86 D HN 0.660 nan 8.370 nan 0.000 0.519 87 K N 0.770 121.327 120.400 0.262 0.000 2.427 87 K HA 0.586 4.905 4.320 -0.001 0.000 0.252 87 K C -0.711 176.005 176.600 0.193 0.000 0.931 87 K CA -0.894 55.561 56.287 0.279 0.000 0.793 87 K CB 3.150 35.744 32.500 0.157 0.000 1.211 87 K HN -0.144 nan 8.250 nan 0.000 0.426 88 V N -0.001 119.989 119.914 0.126 0.000 2.876 88 V HA 0.544 4.663 4.120 -0.001 0.000 0.312 88 V C -1.482 174.636 176.094 0.041 0.000 1.085 88 V CA -0.857 61.372 62.300 -0.118 0.000 0.945 88 V CB 2.032 33.432 31.823 -0.705 0.000 1.017 88 V HN 0.852 nan 8.190 nan 0.000 0.428 89 N N 2.783 121.489 118.700 0.009 0.000 2.473 89 N HA 0.721 5.460 4.740 -0.001 0.000 0.291 89 N C -0.084 175.473 175.510 0.077 0.000 1.083 89 N CA 0.284 53.365 53.050 0.052 0.000 0.951 89 N CB 1.967 40.480 38.487 0.044 0.000 1.164 89 N HN 1.195 nan 8.380 nan 0.000 0.480 90 G N 0.412 109.298 108.800 0.144 0.000 2.524 90 G HA2 0.701 4.661 3.960 -0.001 0.000 0.310 90 G HA3 0.701 4.661 3.960 -0.001 0.000 0.310 90 G C -0.463 174.526 174.900 0.149 0.000 1.279 90 G CA -0.629 44.577 45.100 0.177 0.000 0.974 90 G HN 0.560 nan 8.290 nan 0.000 0.484 91 I N -0.827 119.809 120.570 0.110 0.000 2.740 91 I HA 1.007 5.176 4.170 -0.001 0.000 0.303 91 I C 0.112 176.311 176.117 0.138 0.000 1.044 91 I CA -1.264 60.120 61.300 0.140 0.000 1.064 91 I CB 2.630 40.683 38.000 0.087 0.000 1.249 91 I HN 0.780 nan 8.210 nan 0.000 0.433 92 G N 2.200 111.145 108.800 0.243 0.000 2.698 92 G HA2 0.482 4.442 3.960 -0.001 0.000 0.293 92 G HA3 0.482 4.442 3.960 -0.001 0.000 0.293 92 G C -2.183 172.863 174.900 0.243 0.000 1.437 92 G CA -0.562 44.716 45.100 0.297 0.000 0.852 92 G HN 0.667 nan 8.290 nan 0.000 0.499 93 D N -0.618 119.907 120.400 0.208 0.000 2.340 93 D HA 0.607 5.246 4.640 -0.001 0.000 0.240 93 D C -0.954 175.415 176.300 0.115 0.000 1.001 93 D CA -0.424 53.613 54.000 0.062 0.000 0.888 93 D CB 2.988 43.807 40.800 0.032 0.000 1.310 93 D HN 0.352 nan 8.370 nan 0.000 0.474 94 V N 1.707 121.604 119.914 -0.028 0.000 2.888 94 V HA 0.459 4.578 4.120 -0.001 0.000 0.309 94 V C -1.827 174.279 176.094 0.019 0.000 1.114 94 V CA -0.740 61.594 62.300 0.056 0.000 0.940 94 V CB 2.302 34.176 31.823 0.084 0.000 1.021 94 V HN 0.338 nan 8.190 nan 0.000 0.426 95 L N 7.071 128.350 121.223 0.094 0.000 2.319 95 L HA 0.658 4.997 4.340 -0.001 0.000 0.281 95 L C -1.131 175.765 176.870 0.044 0.000 1.005 95 L CA -0.009 54.883 54.840 0.087 0.000 0.828 95 L CB 1.300 43.446 42.059 0.144 0.000 1.227 95 L HN 0.734 nan 8.230 nan 0.000 0.415 96 L N 6.202 127.363 121.223 -0.102 0.000 2.322 96 L HA 0.625 4.964 4.340 -0.001 0.000 0.281 96 L C -1.537 175.220 176.870 -0.189 0.000 1.014 96 L CA -0.607 54.043 54.840 -0.317 0.000 0.815 96 L CB 1.476 43.190 42.059 -0.575 0.000 1.247 96 L HN 0.651 nan 8.230 nan 0.000 0.421 97 L N 4.692 125.777 121.223 -0.230 0.000 2.381 97 L HA 0.907 5.246 4.340 -0.001 0.000 0.268 97 L C -0.049 176.678 176.870 -0.239 0.000 0.997 97 L CA -0.573 54.152 54.840 -0.191 0.000 0.818 97 L CB 2.025 43.870 42.059 -0.357 0.000 1.310 97 L HN 0.766 nan 8.230 nan 0.000 0.416 98 G N 0.975 109.777 108.800 0.003 0.000 2.466 98 G HA2 0.246 4.205 3.960 -0.001 0.000 0.291 98 G HA3 0.246 4.205 3.960 -0.001 0.000 0.291 98 G C -2.034 173.114 174.900 0.415 0.000 1.460 98 G CA -0.622 44.552 45.100 0.124 0.000 0.791 98 G HN 0.374 nan 8.290 nan 0.000 0.505 99 N N 0.703 119.671 118.700 0.445 0.000 2.476 99 N HA 0.392 5.131 4.740 -0.001 0.000 0.257 99 N C -0.062 175.706 175.510 0.430 0.000 0.970 99 N CA -0.366 52.923 53.050 0.398 0.000 0.938 99 N CB 1.849 40.517 38.487 0.302 0.000 1.144 99 N HN 0.390 nan 8.380 nan 0.000 0.500 100 L N 2.135 123.509 121.223 0.252 0.000 2.416 100 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 100 L C 1.911 178.827 176.870 0.076 0.000 1.161 100 L CA -0.392 54.443 54.840 -0.008 0.000 0.845 100 L CB 0.779 42.815 42.059 -0.039 0.000 1.119 100 L HN 0.263 nan 8.230 nan 0.000 0.464 101 V N 1.590 121.429 119.914 -0.124 0.000 2.255 101 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 101 V C 1.281 177.379 176.094 0.007 0.000 1.051 101 V CA 1.422 63.611 62.300 -0.186 0.000 1.018 101 V CB -0.508 31.128 31.823 -0.312 0.000 0.641 101 V HN 0.851 nan 8.190 nan 0.000 0.445 102 E N 0.303 120.481 120.200 -0.037 0.000 2.562 102 E HA 0.249 4.598 4.350 -0.001 0.000 0.241 102 E C 1.089 177.707 176.600 0.031 0.000 1.136 102 E CA 0.780 57.175 56.400 -0.009 0.000 0.952 102 E CB -0.608 29.069 29.700 -0.039 0.000 0.975 102 E HN 0.560 nan 8.360 nan 0.000 0.494 103 G N 4.649 113.480 108.800 0.052 0.000 2.175 103 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.244 103 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.244 103 G C 0.501 175.460 174.900 0.100 0.000 0.982 103 G CA -0.028 45.107 45.100 0.059 0.000 0.641 103 G HN 0.757 nan 8.290 nan 0.000 0.527 104 N N -0.828 117.970 118.700 0.163 0.000 2.699 104 N HA -0.187 4.552 4.740 -0.001 0.000 0.256 104 N C 0.117 175.811 175.510 0.306 0.000 0.993 104 N CA 1.727 54.934 53.050 0.262 0.000 0.759 104 N CB -0.516 38.073 38.487 0.171 0.000 0.906 104 N HN 0.997 nan 8.380 nan 0.000 0.541 105 Q N 0.070 120.011 119.800 0.235 0.000 2.325 105 Q HA 0.473 4.812 4.340 -0.001 0.000 0.262 105 Q C -0.731 175.383 176.000 0.190 0.000 0.968 105 Q CA -0.407 55.512 55.803 0.193 0.000 0.877 105 Q CB 1.031 29.844 28.738 0.125 0.000 1.253 105 Q HN 0.264 nan 8.270 nan 0.000 0.448 106 S N 4.348 120.113 115.700 0.109 0.000 2.498 106 S HA 0.416 4.886 4.470 -0.001 0.000 0.281 106 S C -0.021 174.663 174.600 0.139 0.000 1.265 106 S CA -0.304 57.921 58.200 0.042 0.000 1.071 106 S CB -0.452 62.496 63.200 -0.421 0.000 0.894 106 S HN 0.567 nan 8.310 nan 0.000 0.491 107 I N 1.240 121.995 120.570 0.308 0.000 2.892 107 I HA 0.767 4.936 4.170 -0.001 0.000 0.306 107 I C -0.934 175.367 176.117 0.307 0.000 1.078 107 I CA -1.148 60.335 61.300 0.305 0.000 1.032 107 I CB 1.536 39.767 38.000 0.385 0.000 1.229 107 I HN 0.504 nan 8.210 nan 0.000 0.435 108 L N 4.910 126.271 121.223 0.230 0.000 2.341 108 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 108 L C -1.386 175.542 176.870 0.097 0.000 1.005 108 L CA -0.492 54.446 54.840 0.163 0.000 0.818 108 L CB 1.307 43.468 42.059 0.169 0.000 1.259 108 L HN 0.668 nan 8.230 nan 0.000 0.418 109 I N 4.526 125.090 120.570 -0.010 0.000 2.474 109 I HA 0.617 4.786 4.170 -0.001 0.000 0.294 109 I C -0.281 175.839 176.117 0.004 0.000 1.005 109 I CA -0.522 60.741 61.300 -0.062 0.000 1.113 109 I CB 2.060 39.889 38.000 -0.284 0.000 1.289 109 I HN 0.717 nan 8.210 nan 0.000 0.436 110 A N 5.273 128.132 122.820 0.064 0.000 2.318 110 A HA 0.941 5.260 4.320 -0.001 0.000 0.317 110 A C -0.723 176.797 177.584 -0.106 0.000 1.159 110 A CA -0.379 51.646 52.037 -0.019 0.000 0.799 110 A CB 1.263 20.243 19.000 -0.034 0.000 1.194 110 A HN 0.803 nan 8.150 nan 0.000 0.479 111 A N 1.650 124.365 122.820 -0.174 0.000 2.556 111 A HA 0.752 5.071 4.320 -0.001 0.000 0.294 111 A C -1.231 176.130 177.584 -0.372 0.000 1.091 111 A CA -0.475 51.410 52.037 -0.253 0.000 0.704 111 A CB 1.441 20.272 19.000 -0.282 0.000 1.300 111 A HN 1.198 nan 8.150 nan 0.000 0.406 112 V N 1.204 120.922 119.914 -0.326 0.000 2.459 112 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 112 V C -1.035 174.913 176.094 -0.243 0.000 1.029 112 V CA -0.206 61.941 62.300 -0.255 0.000 0.874 112 V CB 1.139 32.911 31.823 -0.085 0.000 0.985 112 V HN 0.687 nan 8.190 nan 0.000 0.438 113 F N 2.137 122.174 119.950 0.145 0.000 2.405 113 F HA 0.438 4.964 4.527 -0.002 0.000 0.355 113 F C 0.780 176.673 175.800 0.156 0.000 1.121 113 F CA -0.550 57.551 58.000 0.170 0.000 1.112 113 F CB 1.522 40.664 39.000 0.237 0.000 1.126 113 F HN 0.359 nan 8.300 nan 0.000 0.481 114 T N 3.123 117.865 114.554 0.313 0.000 2.743 114 T HA 0.299 4.648 4.350 -0.001 0.000 0.292 114 T C -0.741 174.074 174.700 0.193 0.000 0.972 114 T CA -0.785 61.441 62.100 0.209 0.000 0.967 114 T CB 0.583 69.539 68.868 0.146 0.000 0.926 114 T HN 0.352 nan 8.240 nan 0.000 0.459 115 D N 2.484 122.964 120.400 0.133 0.000 2.433 115 D HA 0.447 5.086 4.640 -0.001 0.000 0.236 115 D C -0.111 176.086 176.300 -0.172 0.000 1.026 115 D CA -0.663 53.323 54.000 -0.023 0.000 0.884 115 D CB 2.037 42.755 40.800 -0.137 0.000 1.384 115 D HN 0.490 nan 8.370 nan 0.000 0.477 116 E N 0.404 120.448 120.200 -0.260 0.000 2.238 116 E HA 0.479 4.828 4.350 -0.001 0.000 0.267 116 E C -1.059 175.280 176.600 -0.436 0.000 0.887 116 E CA -0.772 55.501 56.400 -0.211 0.000 0.769 116 E CB 2.031 31.734 29.700 0.005 0.000 1.187 116 E HN 0.309 nan 8.360 nan 0.000 0.416 117 Y N 0.388 120.724 120.300 0.059 0.000 2.462 117 Y HA 0.381 4.930 4.550 -0.002 0.000 0.346 117 Y C -0.019 176.084 175.900 0.338 0.000 0.976 117 Y CA -0.841 57.328 58.100 0.115 0.000 1.044 117 Y CB 2.030 40.445 38.460 -0.076 0.000 1.230 117 Y HN 0.329 nan 8.280 nan 0.000 0.455 118 E N 2.253 122.811 120.200 0.597 0.000 2.256 118 E HA 0.340 4.689 4.350 -0.001 0.000 0.268 118 E C -1.115 175.654 176.600 0.282 0.000 0.877 118 E CA -1.108 55.535 56.400 0.404 0.000 0.757 118 E CB 2.450 32.317 29.700 0.279 0.000 1.183 118 E HN 0.448 nan 8.360 nan 0.000 0.418 119 R N 3.418 123.663 120.500 -0.426 0.000 2.207 119 R HA 0.316 4.655 4.340 -0.001 0.000 0.334 119 R C -0.704 175.390 176.300 -0.344 0.000 1.013 119 R CA -0.318 55.306 56.100 -0.794 0.000 0.858 119 R CB 0.557 29.816 30.300 -1.734 0.000 1.094 119 R HN 0.471 nan 8.270 nan 0.000 0.457 120 R N 3.324 123.757 120.500 -0.112 0.000 2.393 120 R HA 0.169 4.508 4.340 -0.001 0.000 0.315 120 R C -0.853 175.407 176.300 -0.067 0.000 0.952 120 R CA -0.668 55.296 56.100 -0.226 0.000 0.842 120 R CB 1.345 31.264 30.300 -0.634 0.000 1.163 120 R HN 0.696 nan 8.270 nan 0.000 0.450 121 D N 2.508 122.850 120.400 -0.097 0.000 2.697 121 D HA -0.179 4.460 4.640 -0.001 0.000 0.238 121 D C 0.758 177.045 176.300 -0.021 0.000 1.152 121 D CA 1.639 55.613 54.000 -0.045 0.000 0.666 121 D CB -0.679 40.111 40.800 -0.017 0.000 1.037 121 D HN 1.125 nan 8.370 nan 0.000 0.423 122 G N -1.627 107.130 108.800 -0.071 0.000 2.155 122 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.257 122 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.257 122 G C 0.280 175.154 174.900 -0.043 0.000 0.983 122 G CA 0.426 45.492 45.100 -0.058 0.000 0.676 122 G HN 0.628 nan 8.290 nan 0.000 0.528 123 V N -0.373 119.515 119.914 -0.042 0.000 2.531 123 V HA 0.653 4.772 4.120 -0.001 0.000 0.301 123 V C -0.315 175.787 176.094 0.013 0.000 1.034 123 V CA -1.047 61.274 62.300 0.035 0.000 0.865 123 V CB 1.471 33.361 31.823 0.112 0.000 0.995 123 V HN 0.306 nan 8.190 nan 0.000 0.424 124 W N 4.269 125.596 121.300 0.044 0.000 2.390 124 W HA 0.689 5.348 4.660 -0.001 0.000 0.312 124 W C 0.323 176.704 176.519 -0.231 0.000 1.123 124 W CA -0.284 57.063 57.345 0.004 0.000 1.202 124 W CB 1.136 30.552 29.460 -0.074 0.000 1.251 124 W HN 0.353 nan 8.180 nan 0.000 0.511 125 K N 1.533 121.871 120.400 -0.102 0.000 2.439 125 K HA 0.441 4.760 4.320 -0.001 0.000 0.260 125 K C -1.214 175.302 176.600 -0.140 0.000 1.032 125 K CA -1.391 54.617 56.287 -0.466 0.000 0.882 125 K CB 1.733 33.430 32.500 -1.339 0.000 1.420 125 K HN 0.092 nan 8.250 nan 0.000 0.455 126 F N 1.486 121.293 119.950 -0.239 0.000 2.557 126 F HA -0.075 4.451 4.527 -0.001 0.000 0.384 126 F C 1.828 177.738 175.800 0.183 0.000 1.057 126 F CA 0.608 58.538 58.000 -0.118 0.000 1.169 126 F CB 0.862 39.608 39.000 -0.424 0.000 1.070 126 F HN 0.543 nan 8.300 nan 0.000 0.554 127 S N 3.223 119.169 115.700 0.411 0.000 2.414 127 S HA -0.013 4.456 4.470 -0.001 0.000 0.227 127 S C 0.409 175.226 174.600 0.361 0.000 1.022 127 S CA 0.763 59.231 58.200 0.448 0.000 0.958 127 S CB -0.014 63.368 63.200 0.304 0.000 0.797 127 S HN 0.696 nan 8.310 nan 0.000 0.493 128 K N -0.460 120.140 120.400 0.333 0.000 2.639 128 K HA 0.421 4.740 4.320 -0.001 0.000 0.279 128 K C -1.571 175.217 176.600 0.312 0.000 0.976 128 K CA -0.820 55.650 56.287 0.304 0.000 0.861 128 K CB 1.129 33.743 32.500 0.191 0.000 1.436 128 K HN 0.186 nan 8.250 nan 0.000 0.400 129 R N 2.759 123.439 120.500 0.301 0.000 2.574 129 R HA 0.388 4.727 4.340 -0.001 0.000 0.288 129 R C -1.670 174.807 176.300 0.295 0.000 1.004 129 R CA -0.718 55.522 56.100 0.234 0.000 0.895 129 R CB 1.587 31.875 30.300 -0.021 0.000 1.191 129 R HN 0.720 nan 8.270 nan 0.000 0.444 130 N N 2.805 121.675 118.700 0.284 0.000 2.392 130 N HA 0.456 5.195 4.740 -0.001 0.000 0.283 130 N C -1.742 173.994 175.510 0.378 0.000 1.003 130 N CA -0.269 52.956 53.050 0.292 0.000 0.892 130 N CB 2.125 40.731 38.487 0.199 0.000 1.193 130 N HN 0.695 nan 8.380 nan 0.000 0.487 131 A N 3.340 126.392 122.820 0.386 0.000 2.267 131 A HA 0.396 4.715 4.320 -0.001 0.000 0.315 131 A C -0.523 177.172 177.584 0.185 0.000 1.297 131 A CA -0.670 51.595 52.037 0.381 0.000 0.865 131 A CB 0.187 19.520 19.000 0.556 0.000 1.165 131 A HN 0.695 nan 8.150 nan 0.000 0.513 132 C N 3.256 122.605 119.300 0.081 0.000 2.298 132 C HA 0.786 5.245 4.460 -0.001 0.000 0.323 132 C C 0.581 175.569 174.990 -0.004 0.000 1.284 132 C CA 0.017 59.063 59.018 0.048 0.000 1.577 132 C CB 0.115 27.878 27.740 0.039 0.000 2.249 132 C HN 0.922 nan 8.230 nan 0.000 0.497 133 T N 4.856 119.433 114.554 0.037 0.000 2.749 133 T HA 0.330 4.679 4.350 -0.001 0.000 0.287 133 T C 0.745 175.478 174.700 0.055 0.000 0.970 133 T CA -0.266 61.855 62.100 0.034 0.000 0.980 133 T CB 0.372 69.289 68.868 0.081 0.000 0.924 133 T HN 0.825 nan 8.240 nan 0.000 0.456 134 N N 3.123 121.819 118.700 -0.008 0.000 2.432 134 N HA 0.107 4.846 4.740 -0.001 0.000 0.174 134 N C -0.764 174.796 175.510 0.084 0.000 1.037 134 N CA 0.645 53.667 53.050 -0.047 0.000 0.892 134 N CB 0.257 38.606 38.487 -0.228 0.000 1.049 134 N HN 0.583 nan 8.380 nan 0.000 0.442 135 Y N -0.516 119.829 120.300 0.075 0.000 2.462 135 Y HA 0.485 5.034 4.550 -0.001 0.000 0.346 135 Y C -0.917 175.092 175.900 0.183 0.000 0.976 135 Y CA -1.740 56.426 58.100 0.110 0.000 1.044 135 Y CB 1.269 39.775 38.460 0.076 0.000 1.230 135 Y HN -0.161 nan 8.280 nan 0.000 0.455 136 F N 2.819 122.892 119.950 0.205 0.000 3.358 136 F HA 0.400 4.926 4.527 -0.001 0.000 0.396 136 F C -1.095 174.761 175.800 0.092 0.000 1.225 136 F CA -1.064 57.018 58.000 0.137 0.000 1.280 136 F CB 0.644 39.711 39.000 0.112 0.000 2.012 136 F HN 0.428 nan 8.300 nan 0.000 0.685 137 T N 3.630 118.443 114.554 0.432 0.000 2.879 137 T HA 0.644 4.993 4.350 -0.001 0.000 0.290 137 T C -3.209 171.611 174.700 0.200 0.000 0.993 137 T CA -2.210 60.021 62.100 0.217 0.000 0.975 137 T CB 2.357 71.264 68.868 0.065 0.000 0.981 137 T HN 0.258 nan 8.240 nan 0.000 0.439 138 P HA 0.296 nan 4.420 nan 0.000 0.271 138 P C -0.702 176.629 177.300 0.051 0.000 1.216 138 P CA -0.494 62.670 63.100 0.108 0.000 0.771 138 P CB 0.721 32.462 31.700 0.067 0.000 0.864 139 L N 2.358 123.596 121.223 0.024 0.000 2.282 139 L HA 0.420 4.759 4.340 -0.001 0.000 0.288 139 L C 1.600 178.442 176.870 -0.047 0.000 1.033 139 L CA -0.715 54.108 54.840 -0.029 0.000 0.807 139 L CB 1.157 43.167 42.059 -0.083 0.000 1.209 139 L HN 0.384 nan 8.230 nan 0.000 0.423 140 A N 3.465 126.263 122.820 -0.037 0.000 1.881 140 A HA -0.001 4.318 4.320 -0.001 0.000 0.208 140 A C 1.535 179.098 177.584 -0.034 0.000 1.264 140 A CA 1.201 53.221 52.037 -0.028 0.000 0.629 140 A CB -1.080 17.906 19.000 -0.025 0.000 0.906 140 A HN 0.832 nan 8.150 nan 0.000 0.476 141 G N -0.285 108.492 108.800 -0.038 0.000 3.581 141 G HA2 0.471 4.430 3.960 -0.001 0.000 0.255 141 G HA3 0.471 4.430 3.960 -0.001 0.000 0.255 141 G C -0.352 174.516 174.900 -0.055 0.000 1.121 141 G CA -0.069 45.008 45.100 -0.039 0.000 1.739 141 G HN 0.327 nan 8.290 nan 0.000 0.646 142 I N -0.114 120.409 120.570 -0.078 0.000 2.571 142 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 142 I C -1.315 174.700 176.117 -0.170 0.000 1.115 142 I CA -0.991 60.219 61.300 -0.150 0.000 1.045 142 I CB 2.607 40.465 38.000 -0.237 0.000 1.238 142 I HN 0.203 nan 8.210 nan 0.000 0.424 143 H N 5.920 124.843 119.070 -0.245 0.000 2.823 143 H HA 0.480 5.035 4.556 -0.001 0.000 0.332 143 H C -1.269 173.970 175.328 -0.148 0.000 0.980 143 H CA -0.435 55.486 56.048 -0.211 0.000 1.286 143 H CB 1.112 30.823 29.762 -0.085 0.000 1.541 143 H HN 0.297 nan 8.280 nan 0.000 0.521 144 F N 3.822 123.582 119.950 -0.316 0.000 2.541 144 F HA 0.438 4.964 4.527 -0.001 0.000 0.378 144 F C 0.758 176.463 175.800 -0.159 0.000 1.068 144 F CA 0.366 58.259 58.000 -0.180 0.000 1.199 144 F CB 0.532 39.450 39.000 -0.136 0.000 1.091 144 F HN 0.574 nan 8.300 nan 0.000 0.555 145 A N 4.627 127.554 122.820 0.177 0.000 2.574 145 A HA 0.711 5.030 4.320 -0.001 0.000 0.297 145 A C -2.704 174.952 177.584 0.120 0.000 1.062 145 A CA -1.714 50.413 52.037 0.151 0.000 0.686 145 A CB 0.757 19.873 19.000 0.192 0.000 1.285 145 A HN 0.459 nan 8.150 nan 0.000 0.403 146 P HA 0.182 nan 4.420 nan 0.000 0.266 146 P C -1.757 175.594 177.300 0.085 0.000 1.193 146 P CA -0.718 62.430 63.100 0.080 0.000 0.770 146 P CB 0.266 32.011 31.700 0.074 0.000 0.836 147 P HA -0.137 nan 4.420 nan 0.000 0.220 147 P C 1.398 178.732 177.300 0.056 0.000 1.148 147 P CA 1.617 64.742 63.100 0.040 0.000 0.803 147 P CB -0.284 31.432 31.700 0.027 0.000 0.782 148 G N 0.342 109.236 108.800 0.156 0.000 2.443 148 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.219 148 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.219 148 G C 1.428 176.478 174.900 0.250 0.000 1.131 148 G CA 0.183 45.461 45.100 0.297 0.000 0.775 148 G HN 0.145 nan 8.290 nan 0.000 0.547 149 I N 1.100 121.759 120.570 0.149 0.000 2.454 149 I HA -0.132 4.037 4.170 -0.001 0.000 0.254 149 I C 2.274 178.451 176.117 0.101 0.000 1.156 149 I CA 0.820 62.192 61.300 0.119 0.000 1.433 149 I CB -1.228 36.831 38.000 0.098 0.000 1.082 149 I HN 0.283 nan 8.210 nan 0.000 0.432 150 H N 1.738 120.764 119.070 -0.073 0.000 2.352 150 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 150 H C 0.463 175.670 175.328 -0.202 0.000 1.097 150 H CA 0.719 56.654 56.048 -0.189 0.000 1.311 150 H CB -0.430 29.123 29.762 -0.347 0.000 1.377 150 H HN 0.134 nan 8.280 nan 0.000 0.504 151 F N 0.838 120.973 119.950 0.310 0.000 2.553 151 F HA 0.260 4.787 4.527 -0.001 0.000 0.356 151 F C 1.655 177.514 175.800 0.099 0.000 1.142 151 F CA 0.152 58.274 58.000 0.203 0.000 1.322 151 F CB 0.194 39.260 39.000 0.109 0.000 1.126 151 F HN 0.318 nan 8.300 nan 0.000 0.599 152 A N 0.000 122.991 122.820 0.285 0.000 2.254 152 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 152 A CA 0.000 52.120 52.037 0.139 0.000 0.836 152 A CB 0.000 19.069 19.000 0.115 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486