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 3bfq_1_G DATA FIRST_RESID 13 DATA SEQUENCE AKPcTVSTTN ATVDLGDLYS FSLMSAGAAS AWHDVALELT NcPVGTSRVT DATA SEQUENCE ASFSGAADST GYYKNQGTAQ NIQLELQDDS GNTLNTGATK TVQVDDSSQS DATA SEQUENCE AHFPLQVRAL TVNGGATQGT IQAVISITYT YS 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.596 177.584 0.021 0.000 1.274 13 A CA 0.000 52.068 52.037 0.052 0.000 0.836 13 A CB 0.000 19.044 19.000 0.073 0.000 0.831 14 K N 1.442 121.813 120.400 -0.048 0.000 2.295 14 K HA 0.420 4.835 4.320 0.158 0.000 0.270 14 K C -2.309 174.077 176.600 -0.356 0.000 1.011 14 K CA -1.344 54.863 56.287 -0.133 0.000 0.953 14 K CB 0.495 32.932 32.500 -0.106 0.000 0.956 14 K HN 0.510 nan 8.250 nan 0.000 0.477 15 P HA 0.069 nan 4.420 nan 0.000 0.275 15 P C -0.391 176.486 177.300 -0.705 0.000 1.228 15 P CA -0.462 61.948 63.100 -1.150 0.000 0.786 15 P CB 0.572 31.925 31.700 -0.579 0.000 0.927 16 c N 1.032 119.179 118.600 -0.755 0.000 2.563 16 c HA 0.289 4.953 4.570 0.158 0.000 0.358 16 c C 1.117 175.119 174.090 -0.147 0.000 1.336 16 c CA -0.031 56.143 56.329 -0.258 0.000 2.454 16 c CB -0.326 42.142 42.510 -0.070 0.000 2.448 16 c HN 0.512 nan 8.230 nan 0.000 0.670 17 T N 1.538 116.047 114.554 -0.075 0.000 2.832 17 T HA 0.281 4.725 4.350 0.158 0.000 0.296 17 T C -0.111 174.579 174.700 -0.016 0.000 0.968 17 T CA -0.136 61.943 62.100 -0.034 0.000 1.107 17 T CB 0.519 69.373 68.868 -0.023 0.000 0.916 17 T HN 0.436 nan 8.240 nan 0.000 0.517 18 V N 4.351 124.272 119.914 0.012 0.000 2.372 18 V HA 0.099 4.314 4.120 0.158 0.000 0.261 18 V C 1.260 177.376 176.094 0.037 0.000 1.055 18 V CA 0.099 62.411 62.300 0.020 0.000 0.930 18 V CB 0.899 32.783 31.823 0.102 0.000 1.031 18 V HN 1.007 nan 8.190 nan 0.000 0.479 19 S N 3.018 118.736 115.700 0.031 0.000 2.395 19 S HA -0.052 4.513 4.470 0.158 0.000 0.225 19 S C 1.157 175.790 174.600 0.054 0.000 1.027 19 S CA 0.794 59.016 58.200 0.038 0.000 0.965 19 S CB 0.156 63.376 63.200 0.033 0.000 0.812 19 S HN 0.828 nan 8.310 nan 0.000 0.482 20 T N 2.443 117.043 114.554 0.077 0.000 3.162 20 T HA 0.200 4.645 4.350 0.158 0.000 0.316 20 T C 0.873 175.634 174.700 0.101 0.000 1.182 20 T CA -0.160 61.995 62.100 0.091 0.000 1.015 20 T CB 0.870 69.809 68.868 0.118 0.000 1.089 20 T HN 0.154 nan 8.240 nan 0.000 0.646 21 T N 2.575 117.175 114.554 0.076 0.000 2.777 21 T HA -0.016 4.429 4.350 0.158 0.000 0.266 21 T C 0.942 175.676 174.700 0.056 0.000 1.040 21 T CA 0.908 63.049 62.100 0.069 0.000 1.141 21 T CB 0.041 68.939 68.868 0.049 0.000 0.868 21 T HN 0.464 nan 8.240 nan 0.000 0.444 22 N N 0.832 119.562 118.700 0.049 0.000 2.284 22 N HA 0.620 5.455 4.740 0.158 0.000 0.300 22 N C -1.393 174.143 175.510 0.044 0.000 1.047 22 N CA -0.394 52.678 53.050 0.038 0.000 0.821 22 N CB 2.234 40.738 38.487 0.028 0.000 1.337 22 N HN 0.238 nan 8.380 nan 0.000 0.482 23 A N 1.118 123.962 122.820 0.041 0.000 2.414 23 A HA 0.551 4.966 4.320 0.158 0.000 0.286 23 A C -0.612 176.990 177.584 0.031 0.000 1.073 23 A CA -0.549 51.516 52.037 0.046 0.000 0.727 23 A CB 0.918 19.958 19.000 0.067 0.000 1.215 23 A HN 0.411 nan 8.150 nan 0.000 0.430 24 T N 1.836 116.406 114.554 0.026 0.000 2.829 24 T HA 0.517 4.962 4.350 0.158 0.000 0.282 24 T C -0.283 174.425 174.700 0.014 0.000 0.990 24 T CA -0.213 61.894 62.100 0.011 0.000 1.028 24 T CB 1.214 70.085 68.868 0.005 0.000 0.951 24 T HN 0.473 nan 8.240 nan 0.000 0.460 25 V N 3.789 123.698 119.914 -0.007 0.000 2.347 25 V HA 0.309 4.524 4.120 0.158 0.000 0.280 25 V C -0.152 175.889 176.094 -0.088 0.000 1.021 25 V CA -0.824 61.460 62.300 -0.026 0.000 0.847 25 V CB 1.469 33.276 31.823 -0.027 0.000 0.990 25 V HN 0.799 nan 8.190 nan 0.000 0.444 26 D N 4.408 124.752 120.400 -0.093 0.000 2.412 26 D HA 0.315 5.050 4.640 0.158 0.000 0.224 26 D C 0.760 176.900 176.300 -0.268 0.000 1.093 26 D CA -0.207 53.721 54.000 -0.119 0.000 0.850 26 D CB 1.429 42.204 40.800 -0.041 0.000 1.046 26 D HN 0.422 nan 8.370 nan 0.000 0.507 27 L N 3.059 124.088 121.223 -0.323 0.000 2.492 27 L HA 0.220 4.655 4.340 0.158 0.000 0.223 27 L C 1.620 178.390 176.870 -0.167 0.000 1.132 27 L CA 0.392 54.968 54.840 -0.440 0.000 0.850 27 L CB -0.779 41.097 42.059 -0.305 0.000 0.966 27 L HN 0.681 nan 8.230 nan 0.000 0.454 28 G N 0.498 109.242 108.800 -0.095 0.000 2.598 28 G HA2 -0.251 3.803 3.960 0.158 0.000 0.244 28 G HA3 -0.251 3.803 3.960 0.158 0.000 0.244 28 G C -0.783 174.089 174.900 -0.048 0.000 1.302 28 G CA -0.417 44.664 45.100 -0.031 0.000 0.903 28 G HN 0.216 nan 8.290 nan 0.000 0.575 29 D N 0.692 121.074 120.400 -0.031 0.000 2.232 29 D HA 0.642 5.377 4.640 0.158 0.000 0.242 29 D C 0.595 176.851 176.300 -0.074 0.000 1.093 29 D CA -0.062 53.875 54.000 -0.105 0.000 0.845 29 D CB 1.167 41.877 40.800 -0.151 0.000 1.124 29 D HN 0.538 nan 8.370 nan 0.000 0.467 30 L N 1.833 122.973 121.223 -0.139 0.000 2.322 30 L HA 0.492 4.927 4.340 0.158 0.000 0.269 30 L C -0.766 176.009 176.870 -0.158 0.000 1.012 30 L CA -1.082 53.739 54.840 -0.030 0.000 0.815 30 L CB 1.056 43.102 42.059 -0.021 0.000 1.295 30 L HN 0.272 nan 8.230 nan 0.000 0.438 31 Y N -0.782 119.538 120.300 0.034 0.000 2.364 31 Y HA 0.128 4.713 4.550 0.058 0.000 0.340 31 Y C 1.300 177.245 175.900 0.075 0.000 0.975 31 Y CA -0.477 57.660 58.100 0.062 0.000 1.089 31 Y CB 2.146 40.661 38.460 0.092 0.000 1.192 31 Y HN 0.685 nan 8.280 nan 0.000 0.454 32 S N 2.316 118.117 115.700 0.169 0.000 2.383 32 S HA -0.280 4.285 4.470 0.158 0.000 0.229 32 S C 1.922 176.619 174.600 0.161 0.000 1.030 32 S CA 1.288 59.561 58.200 0.122 0.000 1.002 32 S CB -0.726 62.529 63.200 0.092 0.000 0.829 32 S HN 0.739 nan 8.310 nan 0.000 0.467 33 F N 3.009 123.016 119.950 0.095 0.000 2.091 33 F HA -0.140 4.433 4.527 0.077 0.000 0.299 33 F C 2.385 178.212 175.800 0.044 0.000 1.103 33 F CA 1.772 59.808 58.000 0.061 0.000 1.228 33 F CB -0.616 38.419 39.000 0.060 0.000 0.984 33 F HN 0.205 nan 8.300 nan 0.000 0.477 34 S N 0.040 115.857 115.700 0.195 0.000 2.481 34 S HA 0.050 4.614 4.470 0.158 0.000 0.231 34 S C 1.361 175.958 174.600 -0.006 0.000 0.996 34 S CA 0.641 58.886 58.200 0.075 0.000 0.942 34 S CB -0.212 63.086 63.200 0.163 0.000 0.768 34 S HN 0.327 nan 8.310 nan 0.000 0.520 35 L N 0.877 122.102 121.223 0.003 0.000 3.062 35 L HA 0.340 4.775 4.340 0.158 0.000 0.255 35 L C 1.345 178.187 176.870 -0.047 0.000 1.274 35 L CA -0.094 54.733 54.840 -0.023 0.000 1.047 35 L CB -0.261 41.794 42.059 -0.007 0.000 1.402 35 L HN 0.270 nan 8.230 nan 0.000 0.550 36 M N -1.144 118.403 119.600 -0.088 0.000 2.156 36 M HA -0.023 4.551 4.480 0.158 0.000 0.264 36 M C 0.883 177.136 176.300 -0.077 0.000 1.067 36 M CA 0.995 56.238 55.300 -0.094 0.000 1.131 36 M CB -0.049 32.453 32.600 -0.164 0.000 1.368 36 M HN 0.183 nan 8.290 nan 0.000 0.416 37 S N 0.729 116.379 115.700 -0.083 0.000 2.586 37 S HA 0.522 5.087 4.470 0.158 0.000 0.274 37 S C -0.032 174.537 174.600 -0.052 0.000 1.281 37 S CA -0.934 57.227 58.200 -0.065 0.000 1.035 37 S CB 1.339 64.498 63.200 -0.069 0.000 0.962 37 S HN 0.364 nan 8.310 nan 0.000 0.512 38 A N 1.587 124.383 122.820 -0.040 0.000 2.540 38 A HA 0.480 4.895 4.320 0.158 0.000 0.239 38 A C 1.514 179.074 177.584 -0.040 0.000 1.061 38 A CA 0.397 52.413 52.037 -0.035 0.000 0.758 38 A CB -0.973 18.014 19.000 -0.022 0.000 0.991 38 A HN 1.792 nan 8.150 nan 0.000 0.502 39 G N 0.503 109.272 108.800 -0.051 0.000 2.199 39 G HA2 0.133 4.188 3.960 0.158 0.000 0.254 39 G HA3 0.133 4.188 3.960 0.158 0.000 0.254 39 G C 0.681 175.534 174.900 -0.078 0.000 0.982 39 G CA 0.540 45.602 45.100 -0.064 0.000 0.632 39 G HN 2.281 nan 8.290 nan 0.000 0.529 40 A N -0.062 122.716 122.820 -0.071 0.000 2.531 40 A HA 0.813 5.227 4.320 0.158 0.000 0.236 40 A C 0.737 178.263 177.584 -0.097 0.000 1.062 40 A CA 1.513 53.507 52.037 -0.071 0.000 0.760 40 A CB 0.487 19.452 19.000 -0.058 0.000 0.995 40 A HN 2.317 nan 8.150 nan 0.000 0.501 41 A N 1.316 124.073 122.820 -0.106 0.000 2.612 41 A HA 0.710 5.124 4.320 0.158 0.000 0.293 41 A C 0.121 177.622 177.584 -0.138 0.000 1.075 41 A CA 0.049 51.991 52.037 -0.159 0.000 0.680 41 A CB 0.339 19.195 19.000 -0.240 0.000 1.279 41 A HN 2.179 nan 8.150 nan 0.000 0.411 42 S N 0.847 116.454 115.700 -0.155 0.000 2.608 42 S HA 0.656 5.221 4.470 0.158 0.000 0.261 42 S C 0.767 175.273 174.600 -0.155 0.000 1.314 42 S CA 0.099 58.244 58.200 -0.091 0.000 0.992 42 S CB 0.730 63.910 63.200 -0.034 0.000 0.935 42 S HN 2.270 nan 8.310 nan 0.000 0.564 43 A N 0.306 123.093 122.820 -0.054 0.000 2.492 43 A HA 0.316 4.731 4.320 0.158 0.000 0.236 43 A C -0.176 177.350 177.584 -0.096 0.000 1.078 43 A CA -0.491 51.488 52.037 -0.097 0.000 0.773 43 A CB -0.479 18.466 19.000 -0.091 0.000 1.023 43 A HN 0.797 nan 8.150 nan 0.000 0.504 44 W N -0.325 120.965 121.300 -0.016 0.000 2.190 44 W HA 0.440 5.210 4.660 0.183 0.000 0.330 44 W C 0.022 176.468 176.519 -0.121 0.000 1.299 44 W CA 0.745 58.099 57.345 0.016 0.000 1.215 44 W CB 0.454 29.912 29.460 -0.003 0.000 1.147 44 W HN 0.643 nan 8.180 nan 0.000 0.563 45 H N 1.486 120.731 119.070 0.291 0.000 2.547 45 H HA 0.196 4.840 4.556 0.147 0.000 0.342 45 H C -0.435 174.989 175.328 0.161 0.000 1.048 45 H CA -0.790 55.358 56.048 0.168 0.000 1.204 45 H CB 0.928 30.750 29.762 0.101 0.000 1.493 45 H HN 0.203 nan 8.280 nan 0.000 0.511 46 D N 1.906 122.415 120.400 0.182 0.000 2.382 46 D HA 0.241 4.975 4.640 0.158 0.000 0.245 46 D C -0.305 176.078 176.300 0.139 0.000 1.120 46 D CA 0.068 54.148 54.000 0.134 0.000 0.890 46 D CB 1.860 42.710 40.800 0.084 0.000 1.201 46 D HN 0.175 nan 8.370 nan 0.000 0.433 47 V N 0.453 120.442 119.914 0.125 0.000 2.777 47 V HA 0.647 4.862 4.120 0.158 0.000 0.306 47 V C -1.466 174.708 176.094 0.134 0.000 1.112 47 V CA -0.540 61.831 62.300 0.119 0.000 0.917 47 V CB 1.824 33.714 31.823 0.112 0.000 1.018 47 V HN 0.666 nan 8.190 nan 0.000 0.426 48 A N 6.918 129.818 122.820 0.133 0.000 2.350 48 A HA 0.918 5.333 4.320 0.158 0.000 0.324 48 A C -1.221 176.480 177.584 0.194 0.000 1.118 48 A CA -0.677 51.461 52.037 0.169 0.000 0.783 48 A CB 1.350 20.426 19.000 0.127 0.000 1.236 48 A HN 0.896 nan 8.150 nan 0.000 0.457 49 L N 2.291 123.683 121.223 0.282 0.000 2.313 49 L HA 0.516 4.951 4.340 0.158 0.000 0.283 49 L C -0.424 176.635 176.870 0.314 0.000 1.013 49 L CA -0.548 54.471 54.840 0.298 0.000 0.816 49 L CB 1.566 43.837 42.059 0.352 0.000 1.236 49 L HN 0.638 nan 8.230 nan 0.000 0.419 50 E N 4.316 124.636 120.200 0.201 0.000 2.222 50 E HA 0.652 5.097 4.350 0.158 0.000 0.267 50 E C -1.209 175.432 176.600 0.070 0.000 0.884 50 E CA -0.752 55.737 56.400 0.148 0.000 0.764 50 E CB 3.168 32.926 29.700 0.097 0.000 1.169 50 E HN 0.294 nan 8.360 nan 0.000 0.413 51 L N 1.218 122.468 121.223 0.045 0.000 2.362 51 L HA 0.554 4.988 4.340 0.158 0.000 0.271 51 L C 0.330 177.206 176.870 0.011 0.000 1.002 51 L CA -0.474 54.358 54.840 -0.013 0.000 0.818 51 L CB 2.035 44.059 42.059 -0.059 0.000 1.298 51 L HN 0.624 nan 8.230 nan 0.000 0.420 52 T N -2.420 112.132 114.554 -0.003 0.000 2.887 52 T HA 0.460 4.904 4.350 0.158 0.000 0.292 52 T C -0.134 174.556 174.700 -0.017 0.000 1.087 52 T CA -0.908 61.191 62.100 -0.002 0.000 1.009 52 T CB 1.204 70.073 68.868 0.001 0.000 1.203 52 T HN 0.624 nan 8.240 nan 0.000 0.518 53 N N -0.905 117.785 118.700 -0.016 0.000 2.714 53 N HA -0.157 4.678 4.740 0.158 0.000 0.252 53 N C -0.402 175.081 175.510 -0.044 0.000 1.014 53 N CA 0.161 53.195 53.050 -0.026 0.000 0.735 53 N CB -1.982 36.488 38.487 -0.028 0.000 0.924 53 N HN 0.710 nan 8.380 nan 0.000 0.540 54 c N 0.917 119.495 118.600 -0.037 0.000 2.648 54 c HA 0.179 4.844 4.570 0.158 0.000 0.419 54 c C -1.234 172.824 174.090 -0.054 0.000 1.352 54 c CA -0.992 55.305 56.329 -0.054 0.000 1.816 54 c CB -0.267 42.231 42.510 -0.020 0.000 2.598 54 c HN 0.307 nan 8.230 nan 0.000 0.598 55 P HA 0.107 nan 4.420 nan 0.000 0.269 55 P C -0.378 176.901 177.300 -0.034 0.000 1.209 55 P CA -0.089 62.978 63.100 -0.055 0.000 0.776 55 P CB 0.253 31.911 31.700 -0.071 0.000 0.876 56 V N 2.339 122.239 119.914 -0.024 0.000 2.694 56 V HA 0.225 4.439 4.120 0.158 0.000 0.306 56 V C 1.737 177.823 176.094 -0.013 0.000 1.054 56 V CA 2.015 64.306 62.300 -0.015 0.000 1.161 56 V CB -0.533 31.283 31.823 -0.012 0.000 0.916 56 V HN 1.057 nan 8.190 nan 0.000 0.490 57 G N 3.748 112.546 108.800 -0.005 0.000 2.213 57 G HA2 -0.206 3.849 3.960 0.158 0.000 0.226 57 G HA3 -0.206 3.849 3.960 0.158 0.000 0.226 57 G C 0.309 175.215 174.900 0.010 0.000 0.992 57 G CA 0.028 45.128 45.100 0.001 0.000 0.632 57 G HN 0.755 nan 8.290 nan 0.000 0.511 58 T N 1.818 116.377 114.554 0.008 0.000 2.753 58 T HA 0.559 5.003 4.350 0.158 0.000 0.297 58 T C 1.131 175.853 174.700 0.038 0.000 0.981 58 T CA 0.485 62.605 62.100 0.033 0.000 0.956 58 T CB 1.349 70.223 68.868 0.011 0.000 0.936 58 T HN 0.787 nan 8.240 nan 0.000 0.463 59 S N 3.274 119.001 115.700 0.046 0.000 2.559 59 S HA 0.326 4.891 4.470 0.158 0.000 0.226 59 S C 0.573 175.188 174.600 0.025 0.000 1.030 59 S CA -0.612 57.604 58.200 0.027 0.000 0.956 59 S CB 0.577 63.786 63.200 0.016 0.000 0.900 59 S HN 0.515 nan 8.310 nan 0.000 0.510 60 R N 0.496 121.028 120.500 0.052 0.000 2.673 60 R HA 0.743 5.177 4.340 0.158 0.000 0.281 60 R C -1.919 174.432 176.300 0.086 0.000 0.991 60 R CA -0.619 55.506 56.100 0.043 0.000 0.896 60 R CB 2.512 32.831 30.300 0.031 0.000 1.201 60 R HN 0.075 nan 8.270 nan 0.000 0.457 61 V N 1.593 121.547 119.914 0.067 0.000 2.540 61 V HA 0.438 4.653 4.120 0.158 0.000 0.302 61 V C -0.368 175.841 176.094 0.192 0.000 1.035 61 V CA -0.685 61.668 62.300 0.089 0.000 0.873 61 V CB 2.162 34.078 31.823 0.157 0.000 0.992 61 V HN 0.759 nan 8.190 nan 0.000 0.428 62 T N 4.135 118.734 114.554 0.076 0.000 2.779 62 T HA 0.686 5.130 4.350 0.158 0.000 0.280 62 T C 0.040 174.735 174.700 -0.008 0.000 0.987 62 T CA -0.235 61.926 62.100 0.101 0.000 0.966 62 T CB 1.507 70.379 68.868 0.007 0.000 0.933 62 T HN 0.922 nan 8.240 nan 0.000 0.442 63 A N 2.659 125.405 122.820 -0.125 0.000 2.290 63 A HA 0.708 5.123 4.320 0.158 0.000 0.310 63 A C 0.279 177.456 177.584 -0.678 0.000 1.202 63 A CA -0.627 51.008 52.037 -0.669 0.000 0.837 63 A CB 0.804 19.042 19.000 -1.269 0.000 1.139 63 A HN 0.657 nan 8.150 nan 0.000 0.509 64 S N 1.983 117.246 115.700 -0.728 0.000 2.449 64 S HA 0.719 5.284 4.470 0.158 0.000 0.310 64 S C -1.051 173.176 174.600 -0.622 0.000 1.096 64 S CA -0.406 57.506 58.200 -0.479 0.000 1.095 64 S CB -0.132 62.907 63.200 -0.268 0.000 1.007 64 S HN 0.389 nan 8.310 nan 0.000 0.474 65 F N 3.139 123.033 119.950 -0.092 0.000 2.421 65 F HA 0.577 5.201 4.527 0.160 0.000 0.337 65 F C 0.772 176.585 175.800 0.022 0.000 1.105 65 F CA -0.428 57.545 58.000 -0.045 0.000 1.049 65 F CB 1.981 41.001 39.000 0.034 0.000 1.139 65 F HN 0.580 nan 8.300 nan 0.000 0.479 66 S N 1.464 117.269 115.700 0.176 0.000 2.548 66 S HA 0.965 5.530 4.470 0.158 0.000 0.276 66 S C -0.699 174.025 174.600 0.207 0.000 1.129 66 S CA -0.624 57.674 58.200 0.164 0.000 0.931 66 S CB 1.768 64.999 63.200 0.051 0.000 1.068 66 S HN 1.145 nan 8.310 nan 0.000 0.480 67 G N 0.487 109.467 108.800 0.300 0.000 2.576 67 G HA2 0.714 4.768 3.960 0.158 0.000 0.290 67 G HA3 0.714 4.768 3.960 0.158 0.000 0.290 67 G C -0.782 174.272 174.900 0.257 0.000 1.442 67 G CA -0.348 44.926 45.100 0.291 0.000 0.792 67 G HN 1.313 nan 8.290 nan 0.000 0.491 68 A N -0.474 122.459 122.820 0.189 0.000 2.488 68 A HA 0.705 5.120 4.320 0.158 0.000 0.249 68 A C 0.797 178.439 177.584 0.097 0.000 1.083 68 A CA 0.801 52.903 52.037 0.109 0.000 0.768 68 A CB 0.170 19.217 19.000 0.078 0.000 1.017 68 A HN 2.167 nan 8.150 nan 0.000 0.496 69 A N 2.773 125.589 122.820 -0.006 0.000 2.320 69 A HA 0.694 5.109 4.320 0.158 0.000 0.334 69 A C -0.108 177.458 177.584 -0.029 0.000 1.147 69 A CA -0.324 51.668 52.037 -0.076 0.000 0.820 69 A CB 0.661 19.555 19.000 -0.177 0.000 1.218 69 A HN 0.954 nan 8.150 nan 0.000 0.482 70 D N -0.467 119.923 120.400 -0.017 0.000 2.564 70 D HA 0.337 5.071 4.640 0.158 0.000 0.273 70 D C 1.144 177.430 176.300 -0.022 0.000 1.192 70 D CA 0.251 54.249 54.000 -0.003 0.000 1.080 70 D CB 0.121 40.935 40.800 0.024 0.000 1.160 70 D HN 0.385 nan 8.370 nan 0.000 0.607 71 S N -2.045 113.649 115.700 -0.010 0.000 2.555 71 S HA -0.135 4.430 4.470 0.158 0.000 0.230 71 S C 1.645 176.233 174.600 -0.020 0.000 0.978 71 S CA 1.059 59.248 58.200 -0.019 0.000 0.934 71 S CB -1.349 61.845 63.200 -0.009 0.000 0.766 71 S HN 0.686 nan 8.310 nan 0.000 0.533 72 T N -2.835 111.723 114.554 0.006 0.000 3.085 72 T HA 0.417 4.862 4.350 0.158 0.000 0.263 72 T C 1.775 176.408 174.700 -0.112 0.000 1.127 72 T CA 0.983 63.102 62.100 0.033 0.000 1.103 72 T CB -0.536 68.444 68.868 0.187 0.000 0.921 72 T HN 1.087 nan 8.240 nan 0.000 0.510 73 G N 0.162 108.854 108.800 -0.179 0.000 2.299 73 G HA2 -0.244 3.811 3.960 0.158 0.000 0.237 73 G HA3 -0.244 3.811 3.960 0.158 0.000 0.237 73 G C 0.019 174.645 174.900 -0.456 0.000 1.027 73 G CA 0.056 44.948 45.100 -0.347 0.000 0.619 73 G HN 0.606 nan 8.290 nan 0.000 0.513 74 Y N 0.118 120.351 120.300 -0.112 0.000 2.260 74 Y HA 0.580 5.230 4.550 0.168 0.000 0.339 74 Y C 1.133 176.937 175.900 -0.159 0.000 1.317 74 Y CA -0.590 57.438 58.100 -0.121 0.000 1.514 74 Y CB 0.113 38.570 38.460 -0.004 0.000 1.382 74 Y HN 0.187 nan 8.280 nan 0.000 0.581 75 Y N 0.650 121.054 120.300 0.172 0.000 2.425 75 Y HA 0.103 4.746 4.550 0.155 0.000 0.331 75 Y C 0.606 176.548 175.900 0.070 0.000 1.157 75 Y CA -0.488 57.664 58.100 0.087 0.000 1.372 75 Y CB 0.336 38.838 38.460 0.069 0.000 1.253 75 Y HN 0.331 nan 8.280 nan 0.000 0.536 76 K N 2.699 123.208 120.400 0.181 0.000 2.401 76 K HA -0.032 4.382 4.320 0.158 0.000 0.278 76 K C -0.134 176.525 176.600 0.098 0.000 1.018 76 K CA -0.400 55.952 56.287 0.108 0.000 0.981 76 K CB 0.319 32.863 32.500 0.073 0.000 0.933 76 K HN 0.667 nan 8.250 nan 0.000 0.477 77 N N 3.091 121.828 118.700 0.061 0.000 2.452 77 N HA -0.034 4.800 4.740 0.158 0.000 0.266 77 N C -0.185 175.341 175.510 0.026 0.000 1.175 77 N CA 0.236 53.307 53.050 0.034 0.000 0.945 77 N CB 0.890 39.385 38.487 0.013 0.000 1.063 77 N HN 0.483 nan 8.380 nan 0.000 0.472 78 Q N 1.682 121.495 119.800 0.021 0.000 2.220 78 Q HA 0.235 4.670 4.340 0.158 0.000 0.205 78 Q C 0.687 176.689 176.000 0.003 0.000 0.865 78 Q CA -0.220 55.592 55.803 0.015 0.000 0.960 78 Q CB 0.571 29.320 28.738 0.018 0.000 1.097 78 Q HN 0.684 nan 8.270 nan 0.000 0.493 79 G N 0.495 109.293 108.800 -0.003 0.000 2.531 79 G HA2 0.222 4.277 3.960 0.158 0.000 0.281 79 G HA3 0.222 4.277 3.960 0.158 0.000 0.281 79 G C 0.851 175.745 174.900 -0.009 0.000 1.382 79 G CA 0.269 45.363 45.100 -0.010 0.000 1.045 79 G HN 0.195 nan 8.290 nan 0.000 0.533 80 T N -2.792 111.754 114.554 -0.013 0.000 3.057 80 T HA 0.438 4.882 4.350 0.158 0.000 0.254 80 T C 1.220 175.912 174.700 -0.013 0.000 1.094 80 T CA 0.712 62.806 62.100 -0.011 0.000 1.088 80 T CB -0.052 68.809 68.868 -0.013 0.000 0.934 80 T HN 0.820 nan 8.240 nan 0.000 0.497 81 A N 1.782 124.591 122.820 -0.018 0.000 2.511 81 A HA 0.416 4.831 4.320 0.158 0.000 0.242 81 A C 0.205 177.782 177.584 -0.012 0.000 1.069 81 A CA -0.320 51.706 52.037 -0.019 0.000 0.763 81 A CB 0.040 19.023 19.000 -0.029 0.000 1.001 81 A HN 0.634 nan 8.150 nan 0.000 0.498 82 Q N 0.984 120.778 119.800 -0.009 0.000 2.204 82 Q HA 0.353 4.788 4.340 0.158 0.000 0.254 82 Q C -0.251 175.745 176.000 -0.006 0.000 0.981 82 Q CA -0.981 54.819 55.803 -0.005 0.000 0.897 82 Q CB 0.767 29.503 28.738 -0.003 0.000 1.273 82 Q HN 0.786 nan 8.270 nan 0.000 0.464 83 N N 0.332 119.031 118.700 -0.002 0.000 2.740 83 N HA -0.209 4.626 4.740 0.158 0.000 0.248 83 N C -1.288 174.215 175.510 -0.012 0.000 1.062 83 N CA 0.964 54.012 53.050 -0.004 0.000 0.704 83 N CB -1.123 37.359 38.487 -0.007 0.000 0.968 83 N HN 0.588 nan 8.380 nan 0.000 0.547 84 I N -0.346 120.218 120.570 -0.009 0.000 2.722 84 I HA 0.296 4.561 4.170 0.158 0.000 0.295 84 I C -1.002 175.114 176.117 -0.003 0.000 1.161 84 I CA -0.592 60.696 61.300 -0.020 0.000 1.032 84 I CB 1.656 39.637 38.000 -0.031 0.000 1.244 84 I HN -0.149 nan 8.210 nan 0.000 0.421 85 Q N 5.641 125.435 119.800 -0.010 0.000 2.496 85 Q HA 0.657 5.092 4.340 0.158 0.000 0.286 85 Q C -1.536 174.473 176.000 0.014 0.000 1.103 85 Q CA -0.656 55.167 55.803 0.032 0.000 0.813 85 Q CB 2.106 30.880 28.738 0.061 0.000 1.444 85 Q HN 0.381 nan 8.270 nan 0.000 0.443 86 L N 0.672 121.955 121.223 0.101 0.000 2.346 86 L HA 0.578 5.013 4.340 0.158 0.000 0.274 86 L C -0.378 176.617 176.870 0.209 0.000 1.007 86 L CA -0.458 54.435 54.840 0.089 0.000 0.818 86 L CB 1.594 43.699 42.059 0.076 0.000 1.284 86 L HN 0.768 nan 8.230 nan 0.000 0.424 87 E N 2.072 122.349 120.200 0.128 0.000 2.210 87 E HA 0.491 4.936 4.350 0.158 0.000 0.266 87 E C -1.702 175.095 176.600 0.329 0.000 0.883 87 E CA -0.762 55.800 56.400 0.269 0.000 0.761 87 E CB 2.462 32.219 29.700 0.095 0.000 1.156 87 E HN 0.396 nan 8.360 nan 0.000 0.412 88 L N 3.745 125.179 121.223 0.352 0.000 2.296 88 L HA 0.416 4.850 4.340 0.158 0.000 0.286 88 L C -1.043 175.918 176.870 0.151 0.000 1.023 88 L CA 0.031 54.988 54.840 0.196 0.000 0.812 88 L CB 1.412 43.474 42.059 0.005 0.000 1.223 88 L HN 0.616 nan 8.230 nan 0.000 0.421 89 Q N 1.789 121.622 119.800 0.054 0.000 2.458 89 Q HA 0.382 4.817 4.340 0.158 0.000 0.282 89 Q C -1.147 174.771 176.000 -0.137 0.000 1.106 89 Q CA -0.984 54.759 55.803 -0.101 0.000 0.814 89 Q CB 2.230 30.773 28.738 -0.326 0.000 1.425 89 Q HN 0.792 nan 8.270 nan 0.000 0.437 90 D N -0.347 119.983 120.400 -0.116 0.000 2.398 90 D HA -0.067 4.668 4.640 0.158 0.000 0.264 90 D C 0.575 176.808 176.300 -0.113 0.000 1.263 90 D CA -0.165 53.797 54.000 -0.063 0.000 1.037 90 D CB 0.290 41.087 40.800 -0.004 0.000 1.101 90 D HN 0.582 nan 8.370 nan 0.000 0.551 91 D N -1.503 118.861 120.400 -0.059 0.000 2.310 91 D HA -0.113 4.622 4.640 0.158 0.000 0.212 91 D C 0.789 177.028 176.300 -0.101 0.000 0.965 91 D CA 0.646 54.602 54.000 -0.074 0.000 0.879 91 D CB -0.393 40.396 40.800 -0.019 0.000 0.921 91 D HN 0.178 nan 8.370 nan 0.000 0.510 92 S N -1.280 114.365 115.700 -0.092 0.000 2.593 92 S HA 0.474 5.039 4.470 0.158 0.000 0.236 92 S C 1.365 175.905 174.600 -0.099 0.000 0.991 92 S CA -0.045 58.107 58.200 -0.079 0.000 0.963 92 S CB 0.770 63.943 63.200 -0.045 0.000 0.865 92 S HN 0.617 nan 8.310 nan 0.000 0.488 93 G N 2.448 111.151 108.800 -0.162 0.000 2.141 93 G HA2 -0.204 3.850 3.960 0.158 0.000 0.242 93 G HA3 -0.204 3.850 3.960 0.158 0.000 0.242 93 G C -0.389 174.454 174.900 -0.094 0.000 0.982 93 G CA -0.559 44.440 45.100 -0.167 0.000 0.662 93 G HN 0.462 nan 8.290 nan 0.000 0.527 94 N N 1.334 119.988 118.700 -0.077 0.000 2.422 94 N HA 0.397 5.232 4.740 0.158 0.000 0.266 94 N C 0.177 175.677 175.510 -0.018 0.000 1.007 94 N CA 0.045 53.078 53.050 -0.027 0.000 0.941 94 N CB 1.215 39.693 38.487 -0.015 0.000 1.115 94 N HN 0.136 nan 8.380 nan 0.000 0.492 95 T N 2.260 116.834 114.554 0.034 0.000 2.902 95 T HA 0.133 4.578 4.350 0.158 0.000 0.301 95 T C 0.888 175.601 174.700 0.021 0.000 1.012 95 T CA 0.162 62.310 62.100 0.080 0.000 1.151 95 T CB 0.237 69.194 68.868 0.148 0.000 0.946 95 T HN 0.237 nan 8.240 nan 0.000 0.542 96 L N 4.498 125.723 121.223 0.003 0.000 2.581 96 L HA 0.321 4.756 4.340 0.158 0.000 0.241 96 L C 0.721 177.607 176.870 0.027 0.000 1.265 96 L CA -0.513 54.277 54.840 -0.083 0.000 0.954 96 L CB -0.124 41.698 42.059 -0.395 0.000 1.269 96 L HN 0.613 nan 8.230 nan 0.000 0.475 97 N N 0.060 118.750 118.700 -0.018 0.000 2.317 97 N HA 0.066 4.900 4.740 0.158 0.000 0.245 97 N C 0.442 175.870 175.510 -0.137 0.000 1.294 97 N CA -0.072 52.855 53.050 -0.205 0.000 0.924 97 N CB 0.585 38.891 38.487 -0.301 0.000 1.186 97 N HN 0.201 nan 8.380 nan 0.000 0.495 98 T N -0.682 113.658 114.554 -0.356 0.000 2.946 98 T HA 0.217 4.662 4.350 0.158 0.000 0.311 98 T C 1.206 175.909 174.700 0.005 0.000 1.063 98 T CA 1.170 63.247 62.100 -0.037 0.000 1.139 98 T CB -0.350 68.468 68.868 -0.083 0.000 0.994 98 T HN 0.698 nan 8.240 nan 0.000 0.547 99 G N 2.525 111.376 108.800 0.085 0.000 2.217 99 G HA2 -0.101 3.954 3.960 0.158 0.000 0.246 99 G HA3 -0.101 3.954 3.960 0.158 0.000 0.246 99 G C 0.386 175.337 174.900 0.084 0.000 0.990 99 G CA 0.130 45.262 45.100 0.054 0.000 0.627 99 G HN 1.287 nan 8.290 nan 0.000 0.522 100 A N 0.166 123.069 122.820 0.140 0.000 2.366 100 A HA 0.766 5.181 4.320 0.158 0.000 0.249 100 A C 0.813 178.558 177.584 0.268 0.000 1.084 100 A CA 1.405 53.539 52.037 0.162 0.000 0.794 100 A CB 0.399 19.474 19.000 0.126 0.000 1.034 100 A HN 1.916 nan 8.150 nan 0.000 0.491 101 T N -1.149 113.528 114.554 0.206 0.000 2.916 101 T HA 0.715 5.160 4.350 0.158 0.000 0.292 101 T C -0.771 174.081 174.700 0.253 0.000 1.055 101 T CA -0.835 61.384 62.100 0.198 0.000 1.009 101 T CB 1.608 70.519 68.868 0.072 0.000 1.118 101 T HN 0.793 nan 8.240 nan 0.000 0.497 102 K N 0.713 121.292 120.400 0.299 0.000 2.501 102 K HA 0.607 5.022 4.320 0.158 0.000 0.252 102 K C -1.411 175.408 176.600 0.364 0.000 0.934 102 K CA -0.483 56.008 56.287 0.339 0.000 0.797 102 K CB 2.229 35.027 32.500 0.496 0.000 1.270 102 K HN 0.786 nan 8.250 nan 0.000 0.431 103 T N 2.736 117.429 114.554 0.233 0.000 2.807 103 T HA 0.500 4.945 4.350 0.158 0.000 0.279 103 T C -0.889 173.834 174.700 0.038 0.000 0.993 103 T CA -0.714 61.486 62.100 0.166 0.000 0.970 103 T CB 1.253 70.171 68.868 0.084 0.000 0.950 103 T HN 0.441 nan 8.240 nan 0.000 0.441 104 V N 1.029 120.886 119.914 -0.095 0.000 2.960 104 V HA 0.662 4.877 4.120 0.158 0.000 0.315 104 V C -0.722 175.262 176.094 -0.184 0.000 1.087 104 V CA -1.135 61.006 62.300 -0.265 0.000 0.982 104 V CB 2.033 33.474 31.823 -0.637 0.000 1.039 104 V HN 0.661 nan 8.190 nan 0.000 0.437 105 Q N 1.379 121.074 119.800 -0.176 0.000 2.261 105 Q HA 0.462 4.897 4.340 0.158 0.000 0.252 105 Q C -0.444 175.482 176.000 -0.123 0.000 0.915 105 Q CA -0.415 55.322 55.803 -0.111 0.000 0.915 105 Q CB 1.982 30.671 28.738 -0.081 0.000 1.204 105 Q HN 0.759 nan 8.270 nan 0.000 0.421 106 V N 2.995 122.870 119.914 -0.065 0.000 2.599 106 V HA -0.087 4.127 4.120 0.158 0.000 0.300 106 V C 0.608 176.682 176.094 -0.034 0.000 1.034 106 V CA 0.178 62.453 62.300 -0.043 0.000 1.115 106 V CB 0.557 32.377 31.823 -0.005 0.000 0.934 106 V HN 0.645 nan 8.190 nan 0.000 0.485 107 D N 4.299 124.687 120.400 -0.021 0.000 2.336 107 D HA 0.026 4.760 4.640 0.158 0.000 0.249 107 D C 0.706 177.007 176.300 0.002 0.000 1.213 107 D CA -0.404 53.596 54.000 -0.001 0.000 0.870 107 D CB 1.331 42.149 40.800 0.030 0.000 1.076 107 D HN 0.743 nan 8.370 nan 0.000 0.483 108 D N 1.276 121.675 120.400 -0.002 0.000 2.348 108 D HA -0.166 4.569 4.640 0.158 0.000 0.216 108 D C 1.499 177.799 176.300 0.000 0.000 0.970 108 D CA 0.498 54.498 54.000 -0.002 0.000 0.889 108 D CB -0.184 40.614 40.800 -0.003 0.000 0.912 108 D HN 0.271 nan 8.370 nan 0.000 0.524 109 S N -0.209 115.492 115.700 0.002 0.000 2.461 109 S HA -0.079 4.485 4.470 0.158 0.000 0.228 109 S C 1.759 176.361 174.600 0.003 0.000 1.005 109 S CA 0.773 58.974 58.200 0.002 0.000 0.942 109 S CB -0.401 62.801 63.200 0.003 0.000 0.776 109 S HN 0.367 nan 8.310 nan 0.000 0.514 110 S N -0.875 114.828 115.700 0.006 0.000 2.632 110 S HA 0.256 4.820 4.470 0.158 0.000 0.237 110 S C 0.247 174.850 174.600 0.004 0.000 1.037 110 S CA -0.281 57.922 58.200 0.005 0.000 1.009 110 S CB -0.059 63.146 63.200 0.009 0.000 0.974 110 S HN 0.151 nan 8.310 nan 0.000 0.544 111 Q N 1.512 121.314 119.800 0.003 0.000 2.468 111 Q HA -0.140 4.294 4.340 0.158 0.000 0.289 111 Q C -0.193 175.809 176.000 0.004 0.000 1.299 111 Q CA 1.150 56.953 55.803 -0.000 0.000 0.838 111 Q CB -2.461 26.273 28.738 -0.008 0.000 1.195 111 Q HN 0.961 nan 8.270 nan 0.000 0.456 112 S N -2.191 113.519 115.700 0.016 0.000 2.632 112 S HA 0.951 5.516 4.470 0.158 0.000 0.289 112 S C -0.579 174.042 174.600 0.034 0.000 1.115 112 S CA -0.273 57.944 58.200 0.029 0.000 0.889 112 S CB 2.992 66.217 63.200 0.042 0.000 1.116 112 S HN 0.632 nan 8.310 nan 0.000 0.486 113 A N 1.120 123.961 122.820 0.035 0.000 2.475 113 A HA 0.889 5.303 4.320 0.158 0.000 0.301 113 A C -1.005 176.592 177.584 0.022 0.000 1.059 113 A CA -0.880 51.131 52.037 -0.044 0.000 0.710 113 A CB 0.887 19.834 19.000 -0.088 0.000 1.288 113 A HN 1.373 nan 8.150 nan 0.000 0.408 114 H N -1.710 117.249 119.070 -0.184 0.000 2.930 114 H HA 0.741 5.391 4.556 0.157 0.000 0.371 114 H C -1.875 173.293 175.328 -0.266 0.000 1.169 114 H CA -1.064 54.928 56.048 -0.093 0.000 1.157 114 H CB 1.200 30.950 29.762 -0.021 0.000 1.789 114 H HN 0.341 nan 8.280 nan 0.000 0.547 115 F N 2.598 122.651 119.950 0.172 0.000 2.359 115 F HA 0.322 4.943 4.527 0.157 0.000 0.369 115 F C -2.372 173.532 175.800 0.173 0.000 1.084 115 F CA -2.360 55.730 58.000 0.150 0.000 1.096 115 F CB 2.000 41.127 39.000 0.213 0.000 1.335 115 F HN 0.392 nan 8.300 nan 0.000 0.457 116 P HA 0.264 nan 4.420 nan 0.000 0.284 116 P C -0.726 176.661 177.300 0.144 0.000 1.343 116 P CA 0.210 63.427 63.100 0.194 0.000 0.826 116 P CB 1.039 32.836 31.700 0.163 0.000 0.956 117 L N 3.224 124.530 121.223 0.139 0.000 2.271 117 L HA 0.641 5.076 4.340 0.158 0.000 0.265 117 L C 0.601 177.505 176.870 0.058 0.000 1.013 117 L CA -0.980 53.910 54.840 0.082 0.000 0.820 117 L CB 1.724 43.845 42.059 0.104 0.000 1.352 117 L HN 0.334 nan 8.230 nan 0.000 0.443 118 Q N -0.334 119.487 119.800 0.035 0.000 2.418 118 Q HA 0.769 5.204 4.340 0.158 0.000 0.282 118 Q C -1.859 174.339 176.000 0.329 0.000 1.044 118 Q CA -0.872 55.014 55.803 0.139 0.000 0.813 118 Q CB 2.803 31.546 28.738 0.008 0.000 1.428 118 Q HN 0.303 nan 8.270 nan 0.000 0.402 119 V N 1.303 121.494 119.914 0.462 0.000 2.876 119 V HA 0.743 4.958 4.120 0.158 0.000 0.312 119 V C -0.631 175.644 176.094 0.302 0.000 1.085 119 V CA -0.675 61.853 62.300 0.381 0.000 0.945 119 V CB 2.043 33.958 31.823 0.154 0.000 1.017 119 V HN 0.922 nan 8.190 nan 0.000 0.428 120 R N 2.775 123.253 120.500 -0.037 0.000 2.817 120 R HA 0.942 5.377 4.340 0.158 0.000 0.268 120 R C -1.003 175.161 176.300 -0.228 0.000 1.027 120 R CA -0.763 55.165 56.100 -0.286 0.000 0.928 120 R CB 2.090 31.850 30.300 -0.900 0.000 1.228 120 R HN 0.755 nan 8.270 nan 0.000 0.469 121 A N 1.914 124.608 122.820 -0.210 0.000 2.303 121 A HA 0.743 5.157 4.320 0.158 0.000 0.317 121 A C -0.400 177.057 177.584 -0.212 0.000 1.149 121 A CA -0.933 51.004 52.037 -0.167 0.000 0.822 121 A CB 0.721 19.651 19.000 -0.117 0.000 1.131 121 A HN 0.758 nan 8.150 nan 0.000 0.493 122 L N -0.615 120.494 121.223 -0.190 0.000 2.465 122 L HA 0.820 5.255 4.340 0.158 0.000 0.257 122 L C -0.524 176.263 176.870 -0.138 0.000 0.988 122 L CA -0.570 54.151 54.840 -0.198 0.000 0.827 122 L CB 2.152 44.042 42.059 -0.282 0.000 1.397 122 L HN 0.513 nan 8.230 nan 0.000 0.410 123 T N 1.120 115.609 114.554 -0.109 0.000 2.832 123 T HA 0.356 4.800 4.350 0.158 0.000 0.313 123 T C 0.966 175.625 174.700 -0.069 0.000 1.035 123 T CA -0.297 61.760 62.100 -0.071 0.000 0.950 123 T CB 0.721 69.558 68.868 -0.052 0.000 0.984 123 T HN 0.518 nan 8.240 nan 0.000 0.486 124 V N 4.970 124.851 119.914 -0.055 0.000 2.343 124 V HA -0.080 4.134 4.120 0.158 0.000 0.247 124 V C 2.071 178.159 176.094 -0.011 0.000 1.051 124 V CA 1.592 63.874 62.300 -0.030 0.000 1.036 124 V CB -0.248 31.598 31.823 0.037 0.000 0.654 124 V HN 0.785 nan 8.190 nan 0.000 0.451 125 N N -0.622 118.074 118.700 -0.007 0.000 2.205 125 N HA 0.287 5.122 4.740 0.158 0.000 0.201 125 N C 0.769 176.269 175.510 -0.016 0.000 1.128 125 N CA 0.973 54.020 53.050 -0.006 0.000 0.867 125 N CB 1.287 39.776 38.487 0.002 0.000 0.996 125 N HN 0.535 nan 8.380 nan 0.000 0.503 126 G N -0.113 108.672 108.800 -0.025 0.000 2.746 126 G HA2 0.159 4.214 3.960 0.158 0.000 0.685 126 G HA3 0.159 4.214 3.960 0.158 0.000 0.685 126 G C 0.364 175.249 174.900 -0.025 0.000 1.350 126 G CA -0.104 44.977 45.100 -0.031 0.000 0.837 126 G HN 0.649 nan 8.290 nan 0.000 0.564 127 G N -1.519 107.264 108.800 -0.028 0.000 2.204 127 G HA2 0.329 4.384 3.960 0.158 0.000 0.244 127 G HA3 0.329 4.384 3.960 0.158 0.000 0.244 127 G C 0.920 175.813 174.900 -0.013 0.000 1.062 127 G CA 0.981 46.070 45.100 -0.019 0.000 0.798 127 G HN 2.600 nan 8.290 nan 0.000 0.496 128 A N 0.198 123.009 122.820 -0.015 0.000 2.531 128 A HA 0.665 5.080 4.320 0.158 0.000 0.236 128 A C 1.090 178.671 177.584 -0.005 0.000 1.062 128 A CA 1.357 53.387 52.037 -0.013 0.000 0.760 128 A CB 0.252 19.241 19.000 -0.018 0.000 0.995 128 A HN 1.997 nan 8.150 nan 0.000 0.501 129 T N 0.564 115.114 114.554 -0.007 0.000 2.952 129 T HA 0.527 4.972 4.350 0.158 0.000 0.286 129 T C 0.014 174.706 174.700 -0.012 0.000 1.024 129 T CA -0.647 61.451 62.100 -0.004 0.000 1.029 129 T CB 0.892 69.759 68.868 -0.003 0.000 1.094 129 T HN 0.800 nan 8.240 nan 0.000 0.515 130 Q N 0.186 119.979 119.800 -0.011 0.000 2.330 130 Q HA 0.476 4.911 4.340 0.158 0.000 0.279 130 Q C 0.315 176.298 176.000 -0.029 0.000 1.024 130 Q CA 0.962 56.749 55.803 -0.026 0.000 0.900 130 Q CB -0.395 28.331 28.738 -0.019 0.000 1.221 130 Q HN 1.236 nan 8.270 nan 0.000 0.396 131 G N 1.325 110.100 108.800 -0.042 0.000 2.359 131 G HA2 0.065 4.120 3.960 0.158 0.000 0.293 131 G HA3 0.065 4.120 3.960 0.158 0.000 0.293 131 G C -0.858 174.016 174.900 -0.044 0.000 1.300 131 G CA -0.413 44.665 45.100 -0.036 0.000 0.888 131 G HN 0.804 nan 8.290 nan 0.000 0.541 132 T N -1.369 113.164 114.554 -0.036 0.000 2.868 132 T HA 0.654 5.099 4.350 0.158 0.000 0.292 132 T C 0.321 174.999 174.700 -0.038 0.000 1.028 132 T CA -0.262 61.814 62.100 -0.039 0.000 1.059 132 T CB 1.112 69.961 68.868 -0.031 0.000 0.991 132 T HN 0.648 nan 8.240 nan 0.000 0.531 133 I N 2.437 122.980 120.570 -0.045 0.000 2.362 133 I HA 0.364 4.628 4.170 0.158 0.000 0.289 133 I C -0.247 175.847 176.117 -0.038 0.000 0.994 133 I CA -0.721 60.554 61.300 -0.042 0.000 1.158 133 I CB 1.339 39.304 38.000 -0.057 0.000 1.315 133 I HN 0.529 nan 8.210 nan 0.000 0.451 134 Q N 5.823 125.607 119.800 -0.027 0.000 2.284 134 Q HA 0.797 5.232 4.340 0.158 0.000 0.269 134 Q C -1.395 174.596 176.000 -0.015 0.000 1.026 134 Q CA -0.748 55.041 55.803 -0.024 0.000 0.831 134 Q CB 2.967 31.694 28.738 -0.018 0.000 1.322 134 Q HN 0.780 nan 8.270 nan 0.000 0.419 135 A N 0.992 123.799 122.820 -0.023 0.000 2.604 135 A HA 0.805 5.219 4.320 0.158 0.000 0.295 135 A C -1.589 175.972 177.584 -0.038 0.000 1.067 135 A CA -0.678 51.348 52.037 -0.018 0.000 0.683 135 A CB 2.120 21.112 19.000 -0.013 0.000 1.281 135 A HN 0.454 nan 8.150 nan 0.000 0.407 136 V N 2.203 122.097 119.914 -0.034 0.000 2.709 136 V HA 0.789 5.003 4.120 0.158 0.000 0.308 136 V C -1.444 174.611 176.094 -0.065 0.000 1.062 136 V CA -0.659 61.613 62.300 -0.045 0.000 0.901 136 V CB 1.436 33.246 31.823 -0.022 0.000 1.003 136 V HN 0.751 nan 8.190 nan 0.000 0.425 137 I N 5.396 125.910 120.570 -0.093 0.000 2.418 137 I HA 0.439 4.704 4.170 0.158 0.000 0.287 137 I C 0.102 176.198 176.117 -0.035 0.000 1.008 137 I CA -0.340 60.905 61.300 -0.092 0.000 1.104 137 I CB 2.024 39.894 38.000 -0.217 0.000 1.264 137 I HN 0.660 nan 8.210 nan 0.000 0.438 138 S N 6.277 121.964 115.700 -0.022 0.000 2.554 138 S HA 0.705 5.270 4.470 0.158 0.000 0.278 138 S C -0.617 173.892 174.600 -0.152 0.000 1.242 138 S CA -0.325 57.833 58.200 -0.070 0.000 1.051 138 S CB 0.526 63.691 63.200 -0.057 0.000 0.986 138 S HN 0.362 nan 8.310 nan 0.000 0.502 139 I N 3.332 123.733 120.570 -0.282 0.000 2.465 139 I HA 0.355 4.620 4.170 0.158 0.000 0.291 139 I C -0.042 175.683 176.117 -0.653 0.000 1.014 139 I CA -0.112 60.838 61.300 -0.583 0.000 1.093 139 I CB 2.309 39.865 38.000 -0.740 0.000 1.267 139 I HN 0.472 nan 8.210 nan 0.000 0.431 140 T N 4.927 119.077 114.554 -0.672 0.000 2.829 140 T HA 0.572 5.017 4.350 0.158 0.000 0.280 140 T C -0.977 173.318 174.700 -0.676 0.000 0.999 140 T CA -0.444 61.331 62.100 -0.541 0.000 0.983 140 T CB 0.630 69.330 68.868 -0.280 0.000 0.968 140 T HN 0.125 nan 8.240 nan 0.000 0.446 141 Y N 1.733 121.884 120.300 -0.249 0.000 2.361 141 Y HA 0.577 5.221 4.550 0.158 0.000 0.332 141 Y C 1.177 176.796 175.900 -0.467 0.000 1.101 141 Y CA -0.898 56.966 58.100 -0.392 0.000 1.137 141 Y CB 1.423 39.643 38.460 -0.401 0.000 1.207 141 Y HN 0.643 nan 8.280 nan 0.000 0.463 142 T N -1.072 113.241 114.554 -0.402 0.000 2.916 142 T HA 0.730 5.175 4.350 0.158 0.000 0.292 142 T C -1.412 172.968 174.700 -0.533 0.000 1.055 142 T CA -1.016 60.871 62.100 -0.355 0.000 1.009 142 T CB 1.376 70.173 68.868 -0.118 0.000 1.118 142 T HN 0.412 nan 8.240 nan 0.000 0.497 143 Y N 0.364 120.702 120.300 0.063 0.000 2.499 143 Y HA 0.708 5.353 4.550 0.158 0.000 0.347 143 Y C 0.636 176.557 175.900 0.036 0.000 0.987 143 Y CA -0.663 57.468 58.100 0.052 0.000 1.044 143 Y CB 2.628 41.111 38.460 0.039 0.000 1.245 143 Y HN 1.148 nan 8.280 nan 0.000 0.461 144 S N 0.000 115.807 115.700 0.178 0.000 2.498 144 S HA 0.000 4.565 4.470 0.158 0.000 0.327 144 S CA 0.000 58.263 58.200 0.106 0.000 1.107 144 S CB 0.000 63.240 63.200 0.066 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517