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 3cgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGQDKVVT IRYTLQVEGE VLDQGELSYL HGHRNLIPGL EEALEGREEG DATA SEQUENCE EAFQAHVPAE KAYGPHDPEG VQVVPLSAFP EDAEVVPGAQ FYAQDMEGNP DATA SEQUENCE MPLTVVAVEG EEVTVDFNHP LAGKDLDFQV EVVKVREATP EELLHGHAHP DATA SEQUENCE S 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 1.203 121.580 120.400 -0.037 0.000 2.172 2 K HA 0.624 4.958 4.320 0.024 0.000 0.276 2 K C -0.840 175.707 176.600 -0.089 0.000 1.013 2 K CA -0.758 55.497 56.287 -0.053 0.000 0.913 2 K CB 1.970 34.439 32.500 -0.052 0.000 1.055 2 K HN 0.423 nan 8.250 nan 0.000 0.461 3 V N 2.681 122.527 119.914 -0.113 0.000 2.540 3 V HA 0.203 4.337 4.120 0.024 0.000 0.297 3 V C 0.824 176.724 176.094 -0.324 0.000 1.024 3 V CA 0.710 62.879 62.300 -0.218 0.000 1.105 3 V CB 0.518 32.225 31.823 -0.193 0.000 0.938 3 V HN 1.023 nan 8.190 nan 0.000 0.482 4 G N 3.524 112.093 108.800 -0.386 0.000 2.606 4 G HA2 0.495 4.470 3.960 0.024 0.000 0.300 4 G HA3 0.495 4.470 3.960 0.024 0.000 0.300 4 G C -1.143 173.724 174.900 -0.056 0.000 1.360 4 G CA -0.814 44.128 45.100 -0.263 0.000 0.783 4 G HN 0.549 nan 8.290 nan 0.000 0.484 5 Q N -0.072 119.800 119.800 0.120 0.000 2.304 5 Q HA 0.313 4.667 4.340 0.024 0.000 0.301 5 Q C 0.260 176.342 176.000 0.137 0.000 1.063 5 Q CA 1.700 57.617 55.803 0.190 0.000 0.947 5 Q CB 0.272 29.065 28.738 0.092 0.000 1.201 5 Q HN 0.561 nan 8.270 nan 0.000 0.389 6 D N 0.719 121.248 120.400 0.215 0.000 3.079 6 D HA -0.169 4.485 4.640 0.024 0.000 0.214 6 D C -0.967 175.366 176.300 0.055 0.000 1.145 6 D CA 1.053 55.163 54.000 0.184 0.000 0.958 6 D CB -0.281 40.603 40.800 0.140 0.000 1.117 6 D HN 0.411 nan 8.370 nan 0.000 0.416 7 K N 0.027 120.444 120.400 0.029 0.000 2.110 7 K HA 0.550 4.885 4.320 0.024 0.000 0.263 7 K C -0.027 176.496 176.600 -0.128 0.000 0.975 7 K CA -0.704 55.550 56.287 -0.056 0.000 0.895 7 K CB 1.837 34.281 32.500 -0.092 0.000 1.060 7 K HN -0.121 nan 8.250 nan 0.000 0.448 8 V N 3.537 123.364 119.914 -0.144 0.000 2.334 8 V HA 0.150 4.285 4.120 0.024 0.000 0.267 8 V C -0.098 175.860 176.094 -0.226 0.000 1.040 8 V CA -0.742 61.438 62.300 -0.200 0.000 0.866 8 V CB 1.175 32.925 31.823 -0.120 0.000 1.019 8 V HN 0.343 nan 8.190 nan 0.000 0.468 9 V N 4.417 124.078 119.914 -0.423 0.000 2.439 9 V HA 0.418 4.553 4.120 0.024 0.000 0.282 9 V C 0.456 176.488 176.094 -0.104 0.000 1.039 9 V CA -0.282 61.838 62.300 -0.301 0.000 0.913 9 V CB 1.959 33.548 31.823 -0.390 0.000 0.983 9 V HN 0.841 nan 8.190 nan 0.000 0.460 10 T N 6.580 121.143 114.554 0.015 0.000 2.772 10 T HA 0.641 5.005 4.350 0.024 0.000 0.288 10 T C -0.243 174.532 174.700 0.126 0.000 0.994 10 T CA -0.106 62.044 62.100 0.084 0.000 0.951 10 T CB 0.441 69.344 68.868 0.058 0.000 0.933 10 T HN 0.609 nan 8.240 nan 0.000 0.447 11 I N 0.376 121.052 120.570 0.176 0.000 2.693 11 I HA 0.767 4.952 4.170 0.024 0.000 0.303 11 I C -0.300 175.937 176.117 0.200 0.000 1.025 11 I CA -1.376 60.024 61.300 0.167 0.000 1.086 11 I CB 2.017 40.112 38.000 0.159 0.000 1.268 11 I HN 0.325 nan 8.210 nan 0.000 0.440 12 R N 3.692 124.292 120.500 0.167 0.000 2.437 12 R HA 0.569 4.923 4.340 0.024 0.000 0.310 12 R C -1.809 174.607 176.300 0.192 0.000 0.955 12 R CA -0.532 55.663 56.100 0.157 0.000 0.851 12 R CB 1.409 31.746 30.300 0.061 0.000 1.161 12 R HN 0.786 nan 8.270 nan 0.000 0.446 13 Y N -0.750 119.564 120.300 0.024 0.000 2.609 13 Y HA 0.637 5.202 4.550 0.025 0.000 0.342 13 Y C -1.326 174.616 175.900 0.070 0.000 1.058 13 Y CA -1.203 56.925 58.100 0.046 0.000 1.055 13 Y CB 1.721 40.234 38.460 0.087 0.000 1.292 13 Y HN 0.304 nan 8.280 nan 0.000 0.476 14 T N 3.702 118.308 114.554 0.087 0.000 2.881 14 T HA 0.482 4.846 4.350 0.024 0.000 0.291 14 T C -1.744 173.031 174.700 0.125 0.000 0.990 14 T CA -0.393 61.700 62.100 -0.012 0.000 0.976 14 T CB 1.155 70.009 68.868 -0.023 0.000 0.970 14 T HN 0.729 nan 8.240 nan 0.000 0.438 15 L N 3.996 125.257 121.223 0.064 0.000 2.287 15 L HA 0.639 4.993 4.340 0.024 0.000 0.287 15 L C -0.436 176.338 176.870 -0.160 0.000 1.022 15 L CA -0.260 54.512 54.840 -0.113 0.000 0.814 15 L CB 1.406 43.470 42.059 0.008 0.000 1.217 15 L HN 0.714 nan 8.230 nan 0.000 0.420 16 Q N 4.207 123.868 119.800 -0.232 0.000 2.321 16 Q HA 0.662 5.016 4.340 0.024 0.000 0.270 16 Q C -2.089 173.817 176.000 -0.158 0.000 1.032 16 Q CA -0.717 54.999 55.803 -0.144 0.000 0.784 16 Q CB 2.214 30.900 28.738 -0.087 0.000 1.264 16 Q HN 0.574 nan 8.270 nan 0.000 0.448 17 V N 4.447 124.296 119.914 -0.107 0.000 2.444 17 V HA 0.217 4.352 4.120 0.024 0.000 0.294 17 V C -0.374 175.698 176.094 -0.037 0.000 1.022 17 V CA -0.419 61.834 62.300 -0.079 0.000 0.850 17 V CB 1.382 33.162 31.823 -0.071 0.000 0.992 17 V HN 1.071 nan 8.190 nan 0.000 0.426 18 E N 3.992 124.185 120.200 -0.012 0.000 2.269 18 E HA -0.305 4.060 4.350 0.024 0.000 0.223 18 E C 1.198 177.795 176.600 -0.006 0.000 1.244 18 E CA 0.717 57.119 56.400 0.003 0.000 0.713 18 E CB -1.127 28.577 29.700 0.006 0.000 1.178 18 E HN 1.358 nan 8.360 nan 0.000 0.370 19 G N -0.005 108.789 108.800 -0.010 0.000 3.211 19 G HA2 -0.317 3.658 3.960 0.024 0.000 0.206 19 G HA3 -0.317 3.658 3.960 0.024 0.000 0.206 19 G C 0.056 174.943 174.900 -0.021 0.000 1.418 19 G CA 0.029 45.122 45.100 -0.012 0.000 0.958 19 G HN 0.489 nan 8.290 nan 0.000 0.567 20 E N 0.857 121.041 120.200 -0.027 0.000 2.283 20 E HA 0.615 4.980 4.350 0.024 0.000 0.267 20 E C -0.410 176.164 176.600 -0.043 0.000 1.045 20 E CA -0.828 55.553 56.400 -0.032 0.000 0.884 20 E CB 2.364 32.047 29.700 -0.029 0.000 1.106 20 E HN 0.296 nan 8.360 nan 0.000 0.408 21 V N 3.617 123.505 119.914 -0.043 0.000 2.389 21 V HA 0.020 4.155 4.120 0.024 0.000 0.264 21 V C 0.906 176.971 176.094 -0.048 0.000 1.049 21 V CA -0.100 62.170 62.300 -0.051 0.000 0.932 21 V CB 0.127 31.921 31.823 -0.049 0.000 1.011 21 V HN 0.687 nan 8.190 nan 0.000 0.475 22 L N 2.286 123.478 121.223 -0.051 0.000 2.354 22 L HA 0.339 4.693 4.340 0.024 0.000 0.212 22 L C 0.676 177.533 176.870 -0.023 0.000 1.091 22 L CA 0.719 55.535 54.840 -0.041 0.000 0.828 22 L CB 0.126 42.156 42.059 -0.047 0.000 0.973 22 L HN 0.607 nan 8.230 nan 0.000 0.461 23 D N -0.982 119.411 120.400 -0.011 0.000 2.596 23 D HA 0.435 5.090 4.640 0.024 0.000 0.262 23 D C -1.471 174.782 176.300 -0.078 0.000 1.210 23 D CA -0.387 53.621 54.000 0.014 0.000 0.873 23 D CB 1.993 42.882 40.800 0.149 0.000 1.408 23 D HN -0.061 nan 8.370 nan 0.000 0.441 24 Q N 0.710 120.381 119.800 -0.216 0.000 2.599 24 Q HA 0.555 4.909 4.340 0.024 0.000 0.248 24 Q C -1.432 174.252 176.000 -0.526 0.000 0.964 24 Q CA -0.457 55.053 55.803 -0.489 0.000 1.011 24 Q CB 0.936 29.521 28.738 -0.256 0.000 1.592 24 Q HN 0.740 nan 8.270 nan 0.000 0.443 25 G N 2.082 110.371 108.800 -0.851 0.000 2.335 25 G HA2 0.375 4.349 3.960 0.024 0.000 0.291 25 G HA3 0.375 4.349 3.960 0.024 0.000 0.291 25 G C -1.933 172.880 174.900 -0.145 0.000 1.261 25 G CA -0.240 44.655 45.100 -0.342 0.000 0.871 25 G HN 0.600 nan 8.290 nan 0.000 0.491 26 E N -0.831 119.438 120.200 0.116 0.000 2.275 26 E HA 0.638 5.002 4.350 0.024 0.000 0.270 26 E C -1.097 175.635 176.600 0.221 0.000 0.882 26 E CA -0.862 55.655 56.400 0.196 0.000 0.758 26 E CB 1.885 31.643 29.700 0.096 0.000 1.195 26 E HN 1.016 nan 8.360 nan 0.000 0.419 27 L N 0.670 122.031 121.223 0.229 0.000 2.403 27 L HA 0.797 5.151 4.340 0.024 0.000 0.253 27 L C -1.113 175.853 176.870 0.161 0.000 1.045 27 L CA -0.631 54.311 54.840 0.169 0.000 0.845 27 L CB 2.106 44.250 42.059 0.142 0.000 1.447 27 L HN 0.336 nan 8.230 nan 0.000 0.411 28 S N 0.058 115.843 115.700 0.141 0.000 2.513 28 S HA 0.866 5.351 4.470 0.024 0.000 0.299 28 S C -1.586 173.121 174.600 0.178 0.000 1.087 28 S CA -0.371 57.902 58.200 0.123 0.000 1.012 28 S CB 1.271 64.506 63.200 0.058 0.000 1.044 28 S HN 0.892 nan 8.310 nan 0.000 0.485 29 Y N 0.774 121.084 120.300 0.017 0.000 2.581 29 Y HA 0.723 5.288 4.550 0.026 0.000 0.337 29 Y C -1.650 174.264 175.900 0.023 0.000 1.108 29 Y CA -1.488 56.619 58.100 0.013 0.000 1.033 29 Y CB 0.534 38.993 38.460 -0.000 0.000 1.318 29 Y HN 0.440 nan 8.280 nan 0.000 0.459 30 L N 4.333 125.540 121.223 -0.026 0.000 2.278 30 L HA 0.362 4.716 4.340 0.024 0.000 0.287 30 L C -0.475 176.442 176.870 0.079 0.000 1.072 30 L CA -0.016 54.753 54.840 -0.119 0.000 0.819 30 L CB -0.319 41.600 42.059 -0.233 0.000 1.176 30 L HN 0.875 nan 8.230 nan 0.000 0.435 31 H N 4.530 123.540 119.070 -0.100 0.000 2.767 31 H HA 0.488 5.057 4.556 0.022 0.000 0.316 31 H C 1.095 176.576 175.328 0.255 0.000 1.059 31 H CA 1.088 57.228 56.048 0.154 0.000 1.461 31 H CB 0.691 30.455 29.762 0.003 0.000 1.475 31 H HN 0.883 nan 8.280 nan 0.000 0.531 32 G N 3.937 112.707 108.800 -0.051 0.000 2.179 32 G HA2 -0.219 3.756 3.960 0.024 0.000 0.220 32 G HA3 -0.219 3.756 3.960 0.024 0.000 0.220 32 G C 0.410 175.182 174.900 -0.213 0.000 0.990 32 G CA 0.160 45.207 45.100 -0.089 0.000 0.646 32 G HN 0.783 nan 8.290 nan 0.000 0.517 33 H N 0.305 119.340 119.070 -0.058 0.000 2.512 33 H HA 0.271 4.838 4.556 0.019 0.000 0.276 33 H C 1.085 176.380 175.328 -0.056 0.000 1.126 33 H CA -0.062 55.950 56.048 -0.060 0.000 1.060 33 H CB 0.401 30.119 29.762 -0.072 0.000 1.646 33 H HN 0.440 nan 8.280 nan 0.000 0.571 34 R N 0.941 121.444 120.500 0.005 0.000 3.422 34 R HA -0.150 4.205 4.340 0.024 0.000 0.267 34 R C 0.034 176.336 176.300 0.003 0.000 1.074 34 R CA 0.176 56.257 56.100 -0.032 0.000 0.718 34 R CB -1.516 28.761 30.300 -0.038 0.000 1.157 34 R HN 0.394 nan 8.270 nan 0.000 0.440 35 N N -0.063 118.658 118.700 0.034 0.000 2.325 35 N HA 0.161 4.915 4.740 0.024 0.000 0.182 35 N C 0.521 175.985 175.510 -0.077 0.000 1.088 35 N CA 0.595 53.681 53.050 0.059 0.000 0.879 35 N CB 0.512 39.114 38.487 0.192 0.000 0.983 35 N HN 0.291 nan 8.380 nan 0.000 0.471 36 L N 0.754 121.862 121.223 -0.192 0.000 2.283 36 L HA 0.530 4.884 4.340 0.024 0.000 0.259 36 L C -0.173 176.531 176.870 -0.277 0.000 1.027 36 L CA -1.248 53.401 54.840 -0.318 0.000 0.828 36 L CB 2.423 44.142 42.059 -0.566 0.000 1.380 36 L HN -0.084 nan 8.230 nan 0.000 0.425 37 I N -1.400 118.984 120.570 -0.309 0.000 2.556 37 I HA 0.170 4.354 4.170 0.024 0.000 0.284 37 I C -1.825 174.134 176.117 -0.263 0.000 1.114 37 I CA -1.506 59.597 61.300 -0.327 0.000 1.418 37 I CB 0.159 37.916 38.000 -0.406 0.000 1.394 37 I HN 0.397 nan 8.210 nan 0.000 0.552 38 P HA -0.252 nan 4.420 nan 0.000 0.221 38 P C 1.681 178.902 177.300 -0.131 0.000 1.160 38 P CA 2.339 65.343 63.100 -0.159 0.000 0.933 38 P CB -0.063 31.556 31.700 -0.135 0.000 0.793 39 G N -0.362 108.367 108.800 -0.118 0.000 2.529 39 G HA2 -0.311 3.663 3.960 0.024 0.000 0.219 39 G HA3 -0.311 3.663 3.960 0.024 0.000 0.219 39 G C 1.601 176.454 174.900 -0.078 0.000 1.177 39 G CA 0.891 45.951 45.100 -0.067 0.000 0.773 39 G HN 0.257 nan 8.290 nan 0.000 0.573 40 L N -0.056 121.068 121.223 -0.164 0.000 2.042 40 L HA -0.112 4.243 4.340 0.024 0.000 0.210 40 L C 3.025 179.804 176.870 -0.151 0.000 1.076 40 L CA 1.593 56.288 54.840 -0.242 0.000 0.749 40 L CB -0.291 41.484 42.059 -0.474 0.000 0.893 40 L HN 0.378 nan 8.230 nan 0.000 0.432 41 E N -0.397 119.705 120.200 -0.164 0.000 2.072 41 E HA -0.247 4.118 4.350 0.024 0.000 0.191 41 E C 1.963 178.600 176.600 0.062 0.000 0.985 41 E CA 1.272 57.627 56.400 -0.075 0.000 0.801 41 E CB -0.013 29.564 29.700 -0.204 0.000 0.750 41 E HN 0.577 nan 8.360 nan 0.000 0.452 42 E N 0.521 120.722 120.200 0.002 0.000 2.118 42 E HA -0.206 4.158 4.350 0.024 0.000 0.195 42 E C 1.979 178.589 176.600 0.016 0.000 0.992 42 E CA 1.024 57.435 56.400 0.019 0.000 0.804 42 E CB -0.115 29.581 29.700 -0.006 0.000 0.741 42 E HN 0.196 nan 8.360 nan 0.000 0.458 43 A N 0.663 123.494 122.820 0.019 0.000 1.968 43 A HA -0.067 4.268 4.320 0.024 0.000 0.217 43 A C 2.096 179.621 177.584 -0.098 0.000 1.169 43 A CA 0.776 52.802 52.037 -0.019 0.000 0.638 43 A CB -0.268 18.812 19.000 0.133 0.000 0.812 43 A HN 0.116 nan 8.150 nan 0.000 0.446 44 L N -0.645 120.632 121.223 0.090 0.000 2.209 44 L HA 0.025 4.380 4.340 0.024 0.000 0.207 44 L C 0.988 177.879 176.870 0.035 0.000 1.094 44 L CA 0.084 55.015 54.840 0.152 0.000 0.790 44 L CB -0.234 42.020 42.059 0.324 0.000 0.932 44 L HN 0.347 nan 8.230 nan 0.000 0.447 45 E N 0.441 120.690 120.200 0.082 0.000 2.694 45 E HA 0.090 4.454 4.350 0.024 0.000 0.250 45 E C 1.108 177.660 176.600 -0.081 0.000 0.963 45 E CA 1.116 57.513 56.400 -0.005 0.000 0.949 45 E CB 0.111 29.868 29.700 0.096 0.000 0.911 45 E HN 0.334 nan 8.360 nan 0.000 0.500 46 G N 4.663 113.395 108.800 -0.115 0.000 2.284 46 G HA2 -0.300 3.674 3.960 0.024 0.000 0.247 46 G HA3 -0.300 3.674 3.960 0.024 0.000 0.247 46 G C 0.150 174.995 174.900 -0.093 0.000 1.012 46 G CA 0.127 45.171 45.100 -0.094 0.000 0.618 46 G HN 0.546 nan 8.290 nan 0.000 0.521 47 R N 1.511 121.949 120.500 -0.104 0.000 2.638 47 R HA 0.234 4.589 4.340 0.024 0.000 0.268 47 R C 0.539 176.828 176.300 -0.018 0.000 1.006 47 R CA 0.156 56.215 56.100 -0.069 0.000 1.088 47 R CB 0.203 30.493 30.300 -0.016 0.000 0.950 47 R HN 0.458 nan 8.270 nan 0.000 0.419 48 E N 1.800 122.003 120.200 0.005 0.000 2.349 48 E HA 0.004 4.368 4.350 0.024 0.000 0.265 48 E C -0.129 176.494 176.600 0.038 0.000 1.064 48 E CA -0.334 56.074 56.400 0.013 0.000 0.886 48 E CB 0.773 30.483 29.700 0.016 0.000 1.036 48 E HN 0.376 nan 8.360 nan 0.000 0.413 49 E N 0.118 120.332 120.200 0.024 0.000 2.328 49 E HA 0.177 4.542 4.350 0.024 0.000 0.265 49 E C 0.646 177.272 176.600 0.043 0.000 1.057 49 E CA 0.731 57.150 56.400 0.032 0.000 0.916 49 E CB -0.104 29.605 29.700 0.015 0.000 0.993 49 E HN 0.691 nan 8.360 nan 0.000 0.446 50 G N 4.027 112.863 108.800 0.059 0.000 2.284 50 G HA2 -0.306 3.668 3.960 0.024 0.000 0.216 50 G HA3 -0.306 3.668 3.960 0.024 0.000 0.216 50 G C 0.232 175.181 174.900 0.082 0.000 1.009 50 G CA 0.065 45.200 45.100 0.059 0.000 0.625 50 G HN 0.641 nan 8.290 nan 0.000 0.501 51 E N 1.312 121.576 120.200 0.107 0.000 2.452 51 E HA 0.476 4.841 4.350 0.024 0.000 0.261 51 E C 0.431 177.167 176.600 0.227 0.000 0.987 51 E CA 0.398 56.891 56.400 0.155 0.000 0.926 51 E CB 0.423 30.216 29.700 0.156 0.000 0.934 51 E HN 0.936 nan 8.360 nan 0.000 0.452 52 A N 4.104 127.050 122.820 0.209 0.000 2.374 52 A HA 0.767 5.102 4.320 0.024 0.000 0.317 52 A C -1.103 176.637 177.584 0.259 0.000 1.094 52 A CA -0.629 51.488 52.037 0.134 0.000 0.765 52 A CB 0.565 19.594 19.000 0.047 0.000 1.268 52 A HN 0.627 nan 8.150 nan 0.000 0.438 53 F N -1.476 118.512 119.950 0.064 0.000 2.926 53 F HA 0.649 5.190 4.527 0.023 0.000 0.321 53 F C -1.047 174.806 175.800 0.088 0.000 1.168 53 F CA -0.976 57.064 58.000 0.065 0.000 0.890 53 F CB 0.770 39.804 39.000 0.057 0.000 1.357 53 F HN 0.549 nan 8.300 nan 0.000 0.468 54 Q N 0.889 120.868 119.800 0.298 0.000 2.359 54 Q HA 0.879 5.234 4.340 0.024 0.000 0.275 54 Q C -1.452 174.777 176.000 0.383 0.000 1.082 54 Q CA -1.475 54.455 55.803 0.210 0.000 0.849 54 Q CB 2.608 31.441 28.738 0.157 0.000 1.377 54 Q HN 1.000 nan 8.270 nan 0.000 0.452 55 A N 0.996 124.010 122.820 0.323 0.000 2.517 55 A HA 0.450 4.784 4.320 0.024 0.000 0.297 55 A C -2.066 175.703 177.584 0.308 0.000 1.050 55 A CA -0.555 51.688 52.037 0.342 0.000 0.694 55 A CB 1.118 20.355 19.000 0.394 0.000 1.277 55 A HN 0.790 nan 8.150 nan 0.000 0.400 56 H N 1.343 120.517 119.070 0.175 0.000 2.556 56 H HA 0.615 5.186 4.556 0.024 0.000 0.310 56 H C -1.224 174.189 175.328 0.142 0.000 1.057 56 H CA -0.137 55.992 56.048 0.135 0.000 1.264 56 H CB 1.140 30.954 29.762 0.087 0.000 1.404 56 H HN 0.367 nan 8.280 nan 0.000 0.462 57 V N 8.795 128.582 119.914 -0.211 0.000 2.334 57 V HA 0.288 4.422 4.120 0.024 0.000 0.281 57 V C -2.156 173.814 176.094 -0.206 0.000 1.016 57 V CA -1.893 60.358 62.300 -0.081 0.000 0.832 57 V CB 1.186 33.078 31.823 0.114 0.000 0.999 57 V HN 0.828 nan 8.190 nan 0.000 0.439 58 P HA 0.146 nan 4.420 nan 0.000 0.269 58 P C 0.760 178.057 177.300 -0.004 0.000 1.215 58 P CA 0.012 63.104 63.100 -0.013 0.000 0.780 58 P CB 0.918 32.656 31.700 0.063 0.000 0.898 59 A N 2.734 125.569 122.820 0.025 0.000 1.986 59 A HA -0.254 4.080 4.320 0.024 0.000 0.220 59 A C 1.779 179.373 177.584 0.017 0.000 1.171 59 A CA 1.833 53.898 52.037 0.046 0.000 0.640 59 A CB -1.155 17.888 19.000 0.072 0.000 0.811 59 A HN 0.536 nan 8.150 nan 0.000 0.451 60 E N -0.018 120.191 120.200 0.015 0.000 2.160 60 E HA -0.137 4.228 4.350 0.024 0.000 0.195 60 E C 1.492 178.072 176.600 -0.033 0.000 0.991 60 E CA 1.465 57.864 56.400 -0.001 0.000 0.810 60 E CB -0.137 29.570 29.700 0.011 0.000 0.742 60 E HN 0.661 nan 8.360 nan 0.000 0.466 61 K N -1.034 119.341 120.400 -0.040 0.000 2.399 61 K HA 0.397 4.732 4.320 0.024 0.000 0.204 61 K C 0.429 176.951 176.600 -0.129 0.000 1.023 61 K CA 0.168 56.412 56.287 -0.072 0.000 1.127 61 K CB 1.144 33.618 32.500 -0.043 0.000 0.856 61 K HN 0.071 nan 8.250 nan 0.000 0.514 62 A N -0.086 122.647 122.820 -0.144 0.000 2.834 62 A HA 0.250 4.584 4.320 0.024 0.000 0.205 62 A C 0.251 177.540 177.584 -0.491 0.000 1.761 62 A CA -0.232 51.638 52.037 -0.279 0.000 1.709 62 A CB -0.390 18.585 19.000 -0.041 0.000 1.488 62 A HN 0.189 nan 8.150 nan 0.000 0.457 63 Y N 1.163 121.413 120.300 -0.083 0.000 2.470 63 Y HA 0.425 4.989 4.550 0.024 0.000 0.284 63 Y C 1.461 177.310 175.900 -0.085 0.000 1.188 63 Y CA 0.414 58.415 58.100 -0.165 0.000 1.269 63 Y CB -0.341 37.946 38.460 -0.289 0.000 1.094 63 Y HN 0.964 nan 8.280 nan 0.000 0.518 64 G N 1.203 110.012 108.800 0.015 0.000 2.828 64 G HA2 -0.209 3.765 3.960 0.024 0.000 0.463 64 G HA3 -0.209 3.765 3.960 0.024 0.000 0.463 64 G C -2.771 172.172 174.900 0.073 0.000 1.394 64 G CA -0.999 44.119 45.100 0.030 0.000 0.862 64 G HN 0.077 nan 8.290 nan 0.000 0.540 65 P HA 0.203 nan 4.420 nan 0.000 0.274 65 P C -0.659 176.720 177.300 0.130 0.000 1.256 65 P CA -0.298 62.861 63.100 0.098 0.000 0.795 65 P CB 0.775 32.522 31.700 0.077 0.000 1.038 66 H N 1.299 120.400 119.070 0.052 0.000 2.562 66 H HA 0.157 4.727 4.556 0.024 0.000 0.314 66 H C -0.667 174.689 175.328 0.047 0.000 1.079 66 H CA 0.051 56.130 56.048 0.053 0.000 1.349 66 H CB 0.114 29.902 29.762 0.043 0.000 1.432 66 H HN 0.287 nan 8.280 nan 0.000 0.479 67 D N 7.884 128.405 120.400 0.202 0.000 2.441 67 D HA 0.106 4.761 4.640 0.024 0.000 0.221 67 D C -1.618 174.860 176.300 0.296 0.000 1.156 67 D CA -2.051 52.063 54.000 0.190 0.000 0.896 67 D CB 1.312 42.159 40.800 0.078 0.000 1.028 67 D HN 0.377 nan 8.370 nan 0.000 0.509 68 P HA -0.203 nan 4.420 nan 0.000 0.218 68 P C 1.092 178.489 177.300 0.162 0.000 1.146 68 P CA 0.834 64.066 63.100 0.219 0.000 0.813 68 P CB 0.324 32.070 31.700 0.076 0.000 0.778 69 E N 0.456 120.728 120.200 0.121 0.000 2.333 69 E HA -0.094 4.270 4.350 0.024 0.000 0.198 69 E C 2.007 178.672 176.600 0.109 0.000 1.007 69 E CA 0.941 57.393 56.400 0.086 0.000 0.845 69 E CB -0.823 28.909 29.700 0.053 0.000 0.766 69 E HN 0.203 nan 8.360 nan 0.000 0.507 70 G N 0.601 109.489 108.800 0.147 0.000 2.650 70 G HA2 -0.006 3.969 3.960 0.024 0.000 0.214 70 G HA3 -0.006 3.969 3.960 0.024 0.000 0.214 70 G C 0.601 175.667 174.900 0.277 0.000 1.136 70 G CA 0.118 45.336 45.100 0.198 0.000 0.789 70 G HN 0.083 nan 8.290 nan 0.000 0.536 71 V N -0.140 119.903 119.914 0.216 0.000 2.644 71 V HA 0.600 4.734 4.120 0.024 0.000 0.295 71 V C -0.145 176.045 176.094 0.160 0.000 1.053 71 V CA -0.548 61.855 62.300 0.173 0.000 0.987 71 V CB 1.410 33.320 31.823 0.145 0.000 1.006 71 V HN 0.381 nan 8.190 nan 0.000 0.472 72 Q N 2.244 122.127 119.800 0.138 0.000 2.503 72 Q HA 0.492 4.846 4.340 0.024 0.000 0.268 72 Q C -1.971 174.076 176.000 0.080 0.000 0.982 72 Q CA -0.432 55.447 55.803 0.127 0.000 0.907 72 Q CB 2.126 30.987 28.738 0.205 0.000 1.467 72 Q HN 0.495 nan 8.270 nan 0.000 0.394 73 V N 3.618 123.564 119.914 0.054 0.000 2.546 73 V HA 0.702 4.837 4.120 0.024 0.000 0.284 73 V C -0.183 175.932 176.094 0.033 0.000 1.050 73 V CA -0.042 62.276 62.300 0.030 0.000 0.981 73 V CB 1.202 33.038 31.823 0.021 0.000 0.990 73 V HN 0.655 nan 8.190 nan 0.000 0.474 74 V N 3.312 123.236 119.914 0.017 0.000 2.925 74 V HA 0.686 4.820 4.120 0.024 0.000 0.311 74 V C -2.935 173.162 176.094 0.004 0.000 1.104 74 V CA -2.812 59.498 62.300 0.016 0.000 0.954 74 V CB 1.915 33.749 31.823 0.018 0.000 1.022 74 V HN 0.649 nan 8.190 nan 0.000 0.427 75 P HA 0.323 nan 4.420 nan 0.000 0.269 75 P C 1.118 178.426 177.300 0.014 0.000 1.209 75 P CA -0.184 62.923 63.100 0.011 0.000 0.776 75 P CB 0.635 32.343 31.700 0.013 0.000 0.876 76 L N 1.106 122.340 121.223 0.019 0.000 2.083 76 L HA -0.174 4.181 4.340 0.024 0.000 0.209 76 L C 2.288 179.189 176.870 0.052 0.000 1.083 76 L CA 1.706 56.568 54.840 0.036 0.000 0.752 76 L CB -1.014 41.068 42.059 0.037 0.000 0.899 76 L HN 0.440 nan 8.230 nan 0.000 0.433 77 S N 0.084 115.801 115.700 0.029 0.000 2.469 77 S HA -0.150 4.334 4.470 0.024 0.000 0.238 77 S C 2.132 176.744 174.600 0.020 0.000 0.998 77 S CA 0.981 59.190 58.200 0.015 0.000 0.957 77 S CB -0.096 63.106 63.200 0.004 0.000 0.764 77 S HN 0.450 nan 8.310 nan 0.000 0.514 78 A N 0.472 123.314 122.820 0.036 0.000 1.948 78 A HA -0.028 4.306 4.320 0.024 0.000 0.220 78 A C 0.896 178.536 177.584 0.092 0.000 1.177 78 A CA 1.031 53.095 52.037 0.046 0.000 0.636 78 A CB -0.582 18.437 19.000 0.030 0.000 0.815 78 A HN 0.637 nan 8.150 nan 0.000 0.449 79 F N 2.116 122.032 119.950 -0.057 0.000 2.313 79 F HA 0.444 4.985 4.527 0.024 0.000 0.369 79 F C -2.258 173.544 175.800 0.002 0.000 1.109 79 F CA -3.380 54.599 58.000 -0.036 0.000 1.132 79 F CB 1.344 40.303 39.000 -0.070 0.000 1.291 79 F HN -0.020 nan 8.300 nan 0.000 0.496 80 P HA 0.161 nan 4.420 nan 0.000 0.237 80 P C -0.713 176.223 177.300 -0.607 0.000 1.788 80 P CA 0.644 63.502 63.100 -0.403 0.000 1.061 80 P CB 0.633 32.197 31.700 -0.227 0.000 1.967 81 E N 1.102 120.896 120.200 -0.677 0.000 1.266 81 E HA 0.234 4.598 4.350 0.024 0.000 0.163 81 E C -1.752 174.802 176.600 -0.077 0.000 2.131 81 E CA -0.380 55.751 56.400 -0.449 0.000 1.259 81 E CB 0.090 29.405 29.700 -0.641 0.000 1.317 81 E HN -0.036 nan 8.360 nan 0.000 0.757 82 D N 0.375 120.883 120.400 0.180 0.000 2.575 82 D HA 0.683 5.337 4.640 0.024 0.000 0.250 82 D C -0.538 176.000 176.300 0.397 0.000 1.279 82 D CA 0.043 54.207 54.000 0.273 0.000 0.925 82 D CB 1.536 42.414 40.800 0.131 0.000 1.261 82 D HN 0.498 nan 8.370 nan 0.000 0.567 83 A N 2.478 125.531 122.820 0.389 0.000 2.841 83 A HA 0.533 4.867 4.320 0.024 0.000 0.188 83 A C -0.617 177.024 177.584 0.095 0.000 1.149 83 A CA -0.269 51.876 52.037 0.181 0.000 1.384 83 A CB 0.972 19.947 19.000 -0.043 0.000 1.874 83 A HN 0.360 nan 8.150 nan 0.000 0.643 84 E N -0.209 120.032 120.200 0.068 0.000 2.266 84 E HA 0.502 4.866 4.350 0.024 0.000 0.268 84 E C -1.015 175.621 176.600 0.060 0.000 0.879 84 E CA -0.427 56.008 56.400 0.058 0.000 0.762 84 E CB 2.098 31.816 29.700 0.030 0.000 1.199 84 E HN 0.804 nan 8.360 nan 0.000 0.422 85 V N 1.418 121.356 119.914 0.040 0.000 2.940 85 V HA 0.424 4.558 4.120 0.024 0.000 0.366 85 V C -0.613 175.490 176.094 0.014 0.000 1.353 85 V CA -0.356 61.959 62.300 0.025 0.000 1.232 85 V CB 0.313 32.152 31.823 0.027 0.000 1.278 85 V HN 0.271 nan 8.190 nan 0.000 0.546 86 V N 0.533 120.456 119.914 0.016 0.000 2.914 86 V HA 0.590 4.724 4.120 0.024 0.000 0.314 86 V C -2.360 173.735 176.094 0.001 0.000 1.084 86 V CA -2.138 60.165 62.300 0.005 0.000 0.963 86 V CB 2.479 34.302 31.823 0.001 0.000 1.025 86 V HN 0.243 nan 8.190 nan 0.000 0.432 87 P HA 0.243 nan 4.420 nan 0.000 0.271 87 P C 0.991 178.278 177.300 -0.022 0.000 1.238 87 P CA 1.543 64.633 63.100 -0.017 0.000 0.794 87 P CB 0.494 32.182 31.700 -0.020 0.000 0.959 88 G N -0.713 108.066 108.800 -0.034 0.000 2.347 88 G HA2 -0.282 3.692 3.960 0.024 0.000 0.247 88 G HA3 -0.282 3.692 3.960 0.024 0.000 0.247 88 G C 0.480 175.349 174.900 -0.052 0.000 1.037 88 G CA 0.131 45.201 45.100 -0.049 0.000 0.622 88 G HN 0.845 nan 8.290 nan 0.000 0.521 89 A N 0.713 123.522 122.820 -0.019 0.000 2.515 89 A HA 0.523 4.857 4.320 0.024 0.000 0.263 89 A C 0.461 178.065 177.584 0.033 0.000 1.096 89 A CA 1.501 53.536 52.037 -0.004 0.000 0.769 89 A CB 0.200 19.286 19.000 0.143 0.000 1.040 89 A HN 0.971 nan 8.150 nan 0.000 0.505 90 Q N 2.297 122.017 119.800 -0.133 0.000 2.333 90 Q HA 0.668 5.022 4.340 0.024 0.000 0.267 90 Q C -1.767 174.115 176.000 -0.197 0.000 1.012 90 Q CA -0.460 55.293 55.803 -0.083 0.000 0.824 90 Q CB 0.899 29.552 28.738 -0.141 0.000 1.290 90 Q HN 0.587 nan 8.270 nan 0.000 0.449 91 F N 1.578 121.483 119.950 -0.076 0.000 2.598 91 F HA 0.392 4.933 4.527 0.024 0.000 0.327 91 F C -0.560 175.303 175.800 0.105 0.000 1.057 91 F CA -0.794 57.253 58.000 0.078 0.000 0.957 91 F CB 1.154 40.147 39.000 -0.011 0.000 1.278 91 F HN 0.525 nan 8.300 nan 0.000 0.484 92 Y N 0.859 121.260 120.300 0.168 0.000 2.751 92 Y HA 0.557 5.121 4.550 0.023 0.000 0.289 92 Y C 0.820 176.814 175.900 0.158 0.000 1.110 92 Y CA -1.231 56.945 58.100 0.127 0.000 1.251 92 Y CB -0.705 37.799 38.460 0.072 0.000 1.178 92 Y HN 0.618 nan 8.280 nan 0.000 0.540 93 A N 0.582 123.595 122.820 0.321 0.000 2.632 93 A HA -0.041 4.293 4.320 0.024 0.000 0.229 93 A C 0.602 178.309 177.584 0.205 0.000 1.047 93 A CA 0.066 52.259 52.037 0.260 0.000 0.754 93 A CB 0.116 19.282 19.000 0.277 0.000 0.969 93 A HN 0.492 nan 8.150 nan 0.000 0.509 94 Q N 0.893 120.783 119.800 0.150 0.000 2.299 94 Q HA 0.256 4.610 4.340 0.024 0.000 0.246 94 Q C -0.129 175.907 176.000 0.060 0.000 0.935 94 Q CA -0.149 55.716 55.803 0.103 0.000 0.887 94 Q CB 0.853 29.640 28.738 0.083 0.000 1.223 94 Q HN 0.752 nan 8.270 nan 0.000 0.439 95 D N 2.816 123.238 120.400 0.037 0.000 2.341 95 D HA -0.032 4.623 4.640 0.024 0.000 0.245 95 D C 0.679 176.973 176.300 -0.010 0.000 1.106 95 D CA -0.051 53.945 54.000 -0.007 0.000 0.905 95 D CB 0.826 41.624 40.800 -0.003 0.000 1.202 95 D HN 0.858 nan 8.370 nan 0.000 0.426 96 M N 2.313 121.893 119.600 -0.033 0.000 2.530 96 M HA -0.203 4.292 4.480 0.024 0.000 0.261 96 M C 1.038 177.331 176.300 -0.011 0.000 1.067 96 M CA 1.749 57.035 55.300 -0.024 0.000 1.071 96 M CB 0.049 32.626 32.600 -0.039 0.000 1.405 96 M HN 0.554 nan 8.290 nan 0.000 0.478 97 E N -2.036 118.159 120.200 -0.008 0.000 2.603 97 E HA 0.388 4.753 4.350 0.024 0.000 0.218 97 E C 0.491 177.095 176.600 0.007 0.000 0.878 97 E CA 0.211 56.610 56.400 -0.001 0.000 1.348 97 E CB 0.884 30.581 29.700 -0.005 0.000 1.318 97 E HN 0.316 nan 8.360 nan 0.000 0.673 98 G N 0.678 109.484 108.800 0.010 0.000 2.345 98 G HA2 0.163 4.138 3.960 0.024 0.000 0.310 98 G HA3 0.163 4.138 3.960 0.024 0.000 0.310 98 G C -1.390 173.525 174.900 0.024 0.000 1.476 98 G CA -0.523 44.589 45.100 0.020 0.000 0.978 98 G HN 0.117 nan 8.290 nan 0.000 0.656 99 N N -0.104 118.617 118.700 0.036 0.000 2.590 99 N HA -0.103 4.651 4.740 0.024 0.000 0.273 99 N C -2.545 172.996 175.510 0.052 0.000 1.210 99 N CA 1.032 54.108 53.050 0.043 0.000 0.676 99 N CB -0.671 37.836 38.487 0.033 0.000 0.881 99 N HN 0.521 nan 8.380 nan 0.000 0.550 100 P HA 0.036 nan 4.420 nan 0.000 0.270 100 P C 0.171 177.529 177.300 0.097 0.000 1.216 100 P CA 0.574 63.733 63.100 0.098 0.000 0.788 100 P CB 0.513 32.297 31.700 0.139 0.000 0.883 101 M N 2.002 121.676 119.600 0.123 0.000 2.067 101 M HA 0.313 4.808 4.480 0.024 0.000 0.286 101 M C -2.584 173.819 176.300 0.171 0.000 0.922 101 M CA -2.026 53.358 55.300 0.139 0.000 0.937 101 M CB 2.240 34.933 32.600 0.156 0.000 1.550 101 M HN 0.062 nan 8.290 nan 0.000 0.433 102 P HA 0.108 nan 4.420 nan 0.000 0.264 102 P C -1.155 176.058 177.300 -0.145 0.000 1.193 102 P CA -0.274 62.694 63.100 -0.219 0.000 0.763 102 P CB 0.308 31.643 31.700 -0.607 0.000 0.810 103 L N 1.248 122.362 121.223 -0.182 0.000 2.298 103 L HA 0.942 5.297 4.340 0.024 0.000 0.268 103 L C -0.351 176.367 176.870 -0.253 0.000 1.010 103 L CA -0.276 54.304 54.840 -0.434 0.000 0.812 103 L CB 0.932 42.505 42.059 -0.811 0.000 1.331 103 L HN 0.139 nan 8.230 nan 0.000 0.450 104 T N -0.275 114.104 114.554 -0.292 0.000 3.105 104 T HA 0.479 4.843 4.350 0.024 0.000 0.321 104 T C -0.704 173.915 174.700 -0.136 0.000 1.135 104 T CA -0.535 61.479 62.100 -0.144 0.000 1.053 104 T CB 1.636 70.412 68.868 -0.153 0.000 1.133 104 T HN 0.574 nan 8.240 nan 0.000 0.463 105 V N 3.274 123.157 119.914 -0.051 0.000 2.763 105 V HA 0.064 4.199 4.120 0.024 0.000 0.306 105 V C 1.112 177.172 176.094 -0.056 0.000 1.059 105 V CA 0.376 62.641 62.300 -0.058 0.000 1.138 105 V CB 1.064 32.882 31.823 -0.008 0.000 0.940 105 V HN 0.871 nan 8.190 nan 0.000 0.489 106 V N 2.506 122.389 119.914 -0.051 0.000 3.635 106 V HA 0.655 4.789 4.120 0.024 0.000 0.266 106 V C 0.458 176.540 176.094 -0.021 0.000 1.316 106 V CA 0.866 63.147 62.300 -0.031 0.000 1.060 106 V CB -0.075 31.737 31.823 -0.018 0.000 0.820 106 V HN 1.102 nan 8.190 nan 0.000 0.447 107 A N -0.685 122.122 122.820 -0.022 0.000 2.481 107 A HA 0.654 4.988 4.320 0.024 0.000 0.295 107 A C -1.806 175.769 177.584 -0.015 0.000 0.986 107 A CA -0.278 51.750 52.037 -0.015 0.000 0.617 107 A CB 1.046 20.040 19.000 -0.011 0.000 1.364 107 A HN 0.273 nan 8.150 nan 0.000 0.452 108 V N 0.997 120.906 119.914 -0.009 0.000 2.614 108 V HA 0.455 4.589 4.120 0.024 0.000 0.281 108 V C -0.337 175.756 176.094 -0.002 0.000 1.031 108 V CA 0.111 62.408 62.300 -0.006 0.000 0.899 108 V CB 1.451 33.273 31.823 -0.003 0.000 1.037 108 V HN 0.938 nan 8.190 nan 0.000 0.456 109 E N 3.616 123.815 120.200 -0.001 0.000 3.312 109 E HA 0.542 4.906 4.350 0.024 0.000 0.215 109 E C 0.964 177.566 176.600 0.003 0.000 1.160 109 E CA 0.664 57.065 56.400 0.001 0.000 1.267 109 E CB 0.419 30.119 29.700 0.000 0.000 1.361 109 E HN 0.982 nan 8.360 nan 0.000 0.433 110 G N 2.405 111.208 108.800 0.005 0.000 3.298 110 G HA2 -0.368 3.606 3.960 0.024 0.000 0.260 110 G HA3 -0.368 3.606 3.960 0.024 0.000 0.260 110 G C 0.729 175.634 174.900 0.008 0.000 1.681 110 G CA 0.233 45.337 45.100 0.007 0.000 1.094 110 G HN 0.433 nan 8.290 nan 0.000 0.575 111 E N 1.083 121.287 120.200 0.007 0.000 2.244 111 E HA 0.209 4.573 4.350 0.024 0.000 0.196 111 E C 1.217 177.821 176.600 0.005 0.000 0.939 111 E CA 1.017 57.422 56.400 0.007 0.000 0.884 111 E CB 0.130 29.835 29.700 0.007 0.000 0.850 111 E HN 0.505 nan 8.360 nan 0.000 0.481 112 E N 1.049 121.251 120.200 0.004 0.000 1.881 112 E HA 0.114 4.478 4.350 0.024 0.000 0.264 112 E C -1.128 175.471 176.600 -0.001 0.000 1.243 112 E CA -0.203 56.199 56.400 0.003 0.000 0.965 112 E CB 0.277 29.980 29.700 0.004 0.000 1.055 112 E HN -0.070 nan 8.360 nan 0.000 0.412 113 V N 4.950 124.860 119.914 -0.006 0.000 2.333 113 V HA 0.124 4.259 4.120 0.024 0.000 0.274 113 V C 0.357 176.437 176.094 -0.023 0.000 1.028 113 V CA -0.600 61.689 62.300 -0.018 0.000 0.851 113 V CB 1.565 33.369 31.823 -0.032 0.000 1.000 113 V HN 0.615 nan 8.190 nan 0.000 0.456 114 T N 5.273 119.814 114.554 -0.022 0.000 2.918 114 T HA 0.517 4.881 4.350 0.024 0.000 0.302 114 T C -0.069 174.596 174.700 -0.058 0.000 1.045 114 T CA -0.143 61.944 62.100 -0.021 0.000 1.114 114 T CB 1.334 70.196 68.868 -0.010 0.000 0.965 114 T HN 0.794 nan 8.240 nan 0.000 0.540 115 V N -0.689 119.183 119.914 -0.070 0.000 3.147 115 V HA 0.757 4.891 4.120 0.024 0.000 0.306 115 V C -1.623 174.345 176.094 -0.210 0.000 1.209 115 V CA -1.036 61.149 62.300 -0.191 0.000 1.023 115 V CB 2.649 34.297 31.823 -0.292 0.000 1.059 115 V HN 0.757 nan 8.190 nan 0.000 0.435 116 D N 1.419 121.609 120.400 -0.350 0.000 2.620 116 D HA 0.492 5.147 4.640 0.024 0.000 0.252 116 D C -0.672 175.378 176.300 -0.417 0.000 1.207 116 D CA -0.294 53.559 54.000 -0.246 0.000 0.884 116 D CB 1.832 42.563 40.800 -0.115 0.000 1.262 116 D HN 0.536 nan 8.370 nan 0.000 0.552 117 F N 1.617 121.532 119.950 -0.058 0.000 2.660 117 F HA 0.241 4.782 4.527 0.023 0.000 0.302 117 F C 0.823 176.572 175.800 -0.086 0.000 1.103 117 F CA -0.479 57.483 58.000 -0.064 0.000 1.340 117 F CB -0.005 38.972 39.000 -0.038 0.000 1.048 117 F HN 0.057 nan 8.300 nan 0.000 0.551 118 N N -0.975 117.704 118.700 -0.035 0.000 2.463 118 N HA 0.092 4.847 4.740 0.024 0.000 0.270 118 N C -0.364 175.101 175.510 -0.076 0.000 1.205 118 N CA -0.561 52.430 53.050 -0.098 0.000 0.974 118 N CB 0.247 38.512 38.487 -0.369 0.000 1.197 118 N HN 0.078 nan 8.380 nan 0.000 0.504 119 H N 1.350 120.362 119.070 -0.096 0.000 2.815 119 H HA 0.087 4.657 4.556 0.024 0.000 0.350 119 H C -1.453 173.800 175.328 -0.124 0.000 1.080 119 H CA -1.207 54.787 56.048 -0.090 0.000 1.433 119 H CB 0.927 30.675 29.762 -0.022 0.000 1.432 119 H HN 0.450 nan 8.280 nan 0.000 0.592 120 P HA -0.136 nan 4.420 nan 0.000 0.229 120 P C 0.434 177.607 177.300 -0.212 0.000 1.150 120 P CA 1.189 64.057 63.100 -0.387 0.000 0.765 120 P CB 0.368 31.799 31.700 -0.449 0.000 0.783 121 L N -2.083 119.111 121.223 -0.049 0.000 2.966 121 L HA 0.344 4.698 4.340 0.024 0.000 0.262 121 L C 1.057 178.057 176.870 0.216 0.000 1.165 121 L CA -0.488 54.424 54.840 0.120 0.000 0.978 121 L CB 0.055 42.165 42.059 0.084 0.000 1.337 121 L HN -0.202 nan 8.230 nan 0.000 0.563 122 A N 0.347 123.296 122.820 0.215 0.000 2.531 122 A HA 0.395 4.729 4.320 0.024 0.000 0.236 122 A C 1.486 179.165 177.584 0.158 0.000 1.062 122 A CA 0.899 53.033 52.037 0.163 0.000 0.760 122 A CB -0.187 18.846 19.000 0.055 0.000 0.995 122 A HN 0.611 nan 8.150 nan 0.000 0.501 123 G N 1.329 110.227 108.800 0.163 0.000 2.162 123 G HA2 -0.236 3.738 3.960 0.024 0.000 0.260 123 G HA3 -0.236 3.738 3.960 0.024 0.000 0.260 123 G C 0.152 175.123 174.900 0.119 0.000 0.976 123 G CA 0.943 46.143 45.100 0.166 0.000 0.655 123 G HN 0.892 nan 8.290 nan 0.000 0.533 124 K N 0.545 121.012 120.400 0.111 0.000 2.259 124 K HA 0.509 4.843 4.320 0.024 0.000 0.249 124 K C -1.146 175.488 176.600 0.057 0.000 0.942 124 K CA -0.972 55.361 56.287 0.076 0.000 0.816 124 K CB 1.592 34.128 32.500 0.061 0.000 1.155 124 K HN 0.082 nan 8.250 nan 0.000 0.428 125 D N 2.648 123.062 120.400 0.023 0.000 2.177 125 D HA 0.284 4.938 4.640 0.024 0.000 0.247 125 D C -0.330 175.895 176.300 -0.124 0.000 1.063 125 D CA -0.334 53.630 54.000 -0.061 0.000 0.867 125 D CB 1.485 42.273 40.800 -0.021 0.000 1.168 125 D HN 0.214 nan 8.370 nan 0.000 0.445 126 L N 1.789 122.899 121.223 -0.189 0.000 2.309 126 L HA 0.369 4.724 4.340 0.024 0.000 0.282 126 L C -0.036 176.659 176.870 -0.291 0.000 1.036 126 L CA -0.771 53.925 54.840 -0.239 0.000 0.806 126 L CB 1.392 43.363 42.059 -0.147 0.000 1.220 126 L HN 0.096 nan 8.230 nan 0.000 0.429 127 D N 3.411 123.624 120.400 -0.311 0.000 2.440 127 D HA 0.433 5.088 4.640 0.024 0.000 0.239 127 D C -0.847 175.311 176.300 -0.237 0.000 1.084 127 D CA -0.077 53.847 54.000 -0.125 0.000 0.843 127 D CB 1.848 42.651 40.800 0.004 0.000 1.097 127 D HN 0.107 nan 8.370 nan 0.000 0.531 128 F N 0.917 120.897 119.950 0.050 0.000 2.492 128 F HA 0.283 4.826 4.527 0.026 0.000 0.327 128 F C 0.707 176.506 175.800 -0.002 0.000 1.079 128 F CA -0.687 57.337 58.000 0.040 0.000 0.967 128 F CB 1.804 40.823 39.000 0.032 0.000 1.169 128 F HN -0.072 nan 8.300 nan 0.000 0.472 129 Q N 2.451 122.361 119.800 0.183 0.000 2.325 129 Q HA 0.571 4.926 4.340 0.024 0.000 0.270 129 Q C -1.280 174.691 176.000 -0.050 0.000 1.020 129 Q CA -0.481 55.333 55.803 0.017 0.000 0.785 129 Q CB 2.217 30.966 28.738 0.018 0.000 1.259 129 Q HN 0.521 nan 8.270 nan 0.000 0.452 130 V N 2.176 121.873 119.914 -0.361 0.000 2.960 130 V HA 0.567 4.701 4.120 0.024 0.000 0.315 130 V C -0.464 175.403 176.094 -0.378 0.000 1.087 130 V CA -0.815 61.231 62.300 -0.424 0.000 0.982 130 V CB 2.287 33.637 31.823 -0.788 0.000 1.039 130 V HN 0.717 nan 8.190 nan 0.000 0.437 131 E N 1.336 121.450 120.200 -0.143 0.000 2.302 131 E HA 0.422 4.786 4.350 0.024 0.000 0.263 131 E C -1.704 174.924 176.600 0.045 0.000 0.897 131 E CA -0.505 55.875 56.400 -0.033 0.000 0.809 131 E CB 2.108 31.806 29.700 -0.004 0.000 1.270 131 E HN 0.487 nan 8.360 nan 0.000 0.410 132 V N 5.839 125.813 119.914 0.100 0.000 2.364 132 V HA 0.005 4.140 4.120 0.024 0.000 0.252 132 V C 1.297 177.439 176.094 0.080 0.000 1.075 132 V CA 0.036 62.408 62.300 0.119 0.000 1.033 132 V CB 0.311 32.226 31.823 0.153 0.000 1.116 132 V HN 0.636 nan 8.190 nan 0.000 0.488 133 V N 3.392 123.348 119.914 0.071 0.000 2.231 133 V HA -0.014 4.120 4.120 0.024 0.000 0.240 133 V C 1.021 177.139 176.094 0.039 0.000 1.039 133 V CA 1.431 63.762 62.300 0.052 0.000 0.998 133 V CB -0.190 31.665 31.823 0.053 0.000 0.639 133 V HN 0.751 nan 8.190 nan 0.000 0.451 134 K N -0.321 120.100 120.400 0.035 0.000 2.316 134 K HA 0.611 4.945 4.320 0.024 0.000 0.251 134 K C -1.495 175.105 176.600 -0.001 0.000 0.934 134 K CA -0.434 55.862 56.287 0.016 0.000 0.802 134 K CB 2.118 34.627 32.500 0.014 0.000 1.171 134 K HN -0.037 nan 8.250 nan 0.000 0.426 135 V N 5.453 125.360 119.914 -0.013 0.000 2.443 135 V HA 0.416 4.550 4.120 0.024 0.000 0.272 135 V C -0.449 175.622 176.094 -0.038 0.000 1.002 135 V CA -0.791 61.486 62.300 -0.038 0.000 0.840 135 V CB 0.629 32.430 31.823 -0.036 0.000 1.042 135 V HN 0.843 nan 8.190 nan 0.000 0.446 136 R N 1.520 121.994 120.500 -0.044 0.000 2.810 136 R HA 0.850 5.204 4.340 0.024 0.000 0.245 136 R C -0.480 175.795 176.300 -0.042 0.000 1.168 136 R CA -0.846 55.233 56.100 -0.034 0.000 1.096 136 R CB 1.498 31.784 30.300 -0.023 0.000 1.259 136 R HN 0.325 nan 8.270 nan 0.000 0.518 137 E N 0.259 120.442 120.200 -0.028 0.000 2.313 137 E HA 0.371 4.735 4.350 0.024 0.000 0.272 137 E C -0.981 175.604 176.600 -0.025 0.000 1.038 137 E CA -0.305 56.080 56.400 -0.025 0.000 0.863 137 E CB 1.488 31.180 29.700 -0.014 0.000 1.060 137 E HN 0.678 nan 8.360 nan 0.000 0.402 138 A N 2.871 125.673 122.820 -0.028 0.000 2.340 138 A HA 0.445 4.780 4.320 0.024 0.000 0.268 138 A C 0.248 177.824 177.584 -0.013 0.000 1.100 138 A CA -0.037 51.978 52.037 -0.036 0.000 0.803 138 A CB 0.080 19.042 19.000 -0.063 0.000 1.043 138 A HN 0.745 nan 8.150 nan 0.000 0.488 139 T N -0.086 114.468 114.554 0.000 0.000 2.849 139 T HA 0.422 4.786 4.350 0.024 0.000 0.284 139 T C -1.950 172.765 174.700 0.025 0.000 1.004 139 T CA -1.356 60.757 62.100 0.022 0.000 1.021 139 T CB 0.770 69.667 68.868 0.048 0.000 1.013 139 T HN 0.288 nan 8.240 nan 0.000 0.527 140 P HA -0.077 nan 4.420 nan 0.000 0.216 140 P C 1.191 178.522 177.300 0.051 0.000 1.150 140 P CA 1.107 64.227 63.100 0.032 0.000 0.843 140 P CB 0.058 31.774 31.700 0.027 0.000 0.787 141 E N -0.338 119.909 120.200 0.079 0.000 2.047 141 E HA -0.166 4.199 4.350 0.024 0.000 0.191 141 E C 1.945 178.663 176.600 0.196 0.000 0.987 141 E CA 1.117 57.598 56.400 0.136 0.000 0.799 141 E CB -0.788 28.993 29.700 0.136 0.000 0.752 141 E HN 0.397 nan 8.360 nan 0.000 0.449 142 E N 0.623 120.904 120.200 0.134 0.000 2.049 142 E HA -0.210 4.155 4.350 0.024 0.000 0.198 142 E C 2.213 178.766 176.600 -0.078 0.000 1.007 142 E CA 1.121 57.488 56.400 -0.055 0.000 0.809 142 E CB -0.337 29.290 29.700 -0.121 0.000 0.749 142 E HN 0.209 nan 8.360 nan 0.000 0.450 143 L N 0.793 121.980 121.223 -0.060 0.000 2.043 143 L HA -0.243 4.112 4.340 0.024 0.000 0.212 143 L C 2.592 179.449 176.870 -0.022 0.000 1.075 143 L CA 1.049 55.849 54.840 -0.067 0.000 0.752 143 L CB -0.453 41.608 42.059 0.003 0.000 0.891 143 L HN 0.180 nan 8.230 nan 0.000 0.432 144 L N -1.231 120.010 121.223 0.030 0.000 2.027 144 L HA -0.252 4.103 4.340 0.024 0.000 0.206 144 L C 2.659 179.563 176.870 0.057 0.000 1.074 144 L CA 1.302 56.172 54.840 0.050 0.000 0.745 144 L CB -0.683 41.420 42.059 0.073 0.000 0.898 144 L HN 0.311 nan 8.230 nan 0.000 0.433 145 H N 0.084 119.148 119.070 -0.011 0.000 2.462 145 H HA -0.029 4.535 4.556 0.012 0.000 0.292 145 H C 1.531 176.742 175.328 -0.194 0.000 1.049 145 H CA 0.837 56.879 56.048 -0.010 0.000 1.334 145 H CB -0.063 29.774 29.762 0.125 0.000 1.404 145 H HN 0.361 nan 8.280 nan 0.000 0.544 146 G N -0.729 107.888 108.800 -0.305 0.000 2.159 146 G HA2 -0.278 3.696 3.960 0.024 0.000 0.256 146 G HA3 -0.278 3.696 3.960 0.024 0.000 0.256 146 G C -0.242 174.211 174.900 -0.746 0.000 0.977 146 G CA 0.551 45.330 45.100 -0.535 0.000 0.652 146 G HN 0.688 nan 8.290 nan 0.000 0.531 147 H N -0.723 118.212 119.070 -0.224 0.000 2.980 147 H HA 0.693 5.267 4.556 0.029 0.000 0.367 147 H C 0.313 175.474 175.328 -0.277 0.000 1.206 147 H CA -0.478 55.470 56.048 -0.167 0.000 1.126 147 H CB 1.690 31.419 29.762 -0.055 0.000 1.838 147 H HN 0.572 nan 8.280 nan 0.000 0.552 148 A N 1.484 124.260 122.820 -0.074 0.000 2.351 148 A HA 0.293 4.627 4.320 0.024 0.000 0.257 148 A C -0.608 176.854 177.584 -0.203 0.000 1.087 148 A CA -0.350 51.582 52.037 -0.175 0.000 0.798 148 A CB 0.205 19.166 19.000 -0.064 0.000 1.033 148 A HN 0.637 nan 8.150 nan 0.000 0.488 149 H N 1.198 120.297 119.070 0.049 0.000 2.499 149 H HA 0.303 4.865 4.556 0.011 0.000 0.340 149 H C -1.787 173.552 175.328 0.018 0.000 1.148 149 H CA -1.963 54.101 56.048 0.027 0.000 1.215 149 H CB 0.940 30.700 29.762 -0.003 0.000 1.529 149 H HN 0.382 nan 8.280 nan 0.000 0.510 150 P HA -0.163 nan 4.420 nan 0.000 0.221 150 P C 0.469 177.809 177.300 0.066 0.000 1.141 150 P CA 0.953 64.103 63.100 0.083 0.000 0.794 150 P CB 0.198 31.935 31.700 0.061 0.000 0.764 151 S N 0.000 115.750 115.700 0.083 0.000 2.498 151 S HA 0.000 4.484 4.470 0.024 0.000 0.327 151 S CA 0.000 58.233 58.200 0.056 0.000 1.107 151 S CB 0.000 63.238 63.200 0.064 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517