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 1yeq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 2.564 123.799 121.223 0.019 0.000 2.278 2 L HA 0.527 4.866 4.340 -0.002 0.000 0.287 2 L C 0.649 177.531 176.870 0.019 0.000 1.072 2 L CA 0.119 54.978 54.840 0.033 0.000 0.819 2 L CB 1.478 43.572 42.059 0.058 0.000 1.176 2 L HN 0.975 nan 8.230 nan 0.000 0.435 3 S N 3.553 119.261 115.700 0.014 0.000 2.681 3 S HA 0.435 4.904 4.470 -0.002 0.000 0.270 3 S C -1.929 172.674 174.600 0.004 0.000 1.209 3 S CA -1.254 56.950 58.200 0.006 0.000 0.988 3 S CB 1.437 64.638 63.200 0.002 0.000 1.006 3 S HN 0.338 nan 8.310 nan 0.000 0.558 4 P HA -0.055 nan 4.420 nan 0.000 0.215 4 P C 1.630 178.926 177.300 -0.006 0.000 1.157 4 P CA 2.087 65.186 63.100 -0.003 0.000 0.868 4 P CB -0.317 31.381 31.700 -0.003 0.000 0.788 5 A N -0.206 122.611 122.820 -0.006 0.000 1.877 5 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 5 A C 2.040 179.618 177.584 -0.011 0.000 1.186 5 A CA 2.195 54.227 52.037 -0.009 0.000 0.620 5 A CB -1.585 17.410 19.000 -0.008 0.000 0.822 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N -0.070 120.327 120.400 -0.006 0.000 2.126 6 D HA -0.185 4.454 4.640 -0.002 0.000 0.190 6 D C 1.939 178.227 176.300 -0.021 0.000 1.001 6 D CA 1.768 55.766 54.000 -0.003 0.000 0.841 6 D CB -0.296 40.514 40.800 0.016 0.000 0.949 6 D HN 0.531 nan 8.370 nan 0.000 0.446 7 K N -0.287 120.101 120.400 -0.021 0.000 2.097 7 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 7 K C 2.221 178.787 176.600 -0.056 0.000 1.049 7 K CA 1.210 57.469 56.287 -0.046 0.000 0.933 7 K CB -0.259 32.227 32.500 -0.024 0.000 0.717 7 K HN 0.067 nan 8.250 nan 0.000 0.442 8 T N 1.112 115.646 114.554 -0.033 0.000 2.821 8 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 8 T C 1.491 176.175 174.700 -0.027 0.000 1.046 8 T CA 1.350 63.435 62.100 -0.026 0.000 1.139 8 T CB -0.253 68.606 68.868 -0.016 0.000 0.871 8 T HN 0.333 nan 8.240 nan 0.000 0.454 9 N N 0.219 118.903 118.700 -0.028 0.000 2.106 9 N HA -0.080 4.659 4.740 -0.002 0.000 0.188 9 N C 1.876 177.369 175.510 -0.028 0.000 1.029 9 N CA 0.926 53.965 53.050 -0.020 0.000 0.848 9 N CB -0.138 38.339 38.487 -0.017 0.000 1.007 9 N HN 0.115 nan 8.380 nan 0.000 0.423 10 V N 2.038 121.902 119.914 -0.084 0.000 2.233 10 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 10 V C 2.105 178.142 176.094 -0.094 0.000 1.050 10 V CA 1.666 63.861 62.300 -0.173 0.000 1.010 10 V CB -0.491 31.048 31.823 -0.474 0.000 0.637 10 V HN 0.294 nan 8.190 nan 0.000 0.444 11 K N 0.302 120.648 120.400 -0.090 0.000 2.074 11 K HA -0.234 4.085 4.320 -0.002 0.000 0.209 11 K C 2.280 178.905 176.600 0.042 0.000 1.048 11 K CA 1.732 58.007 56.287 -0.019 0.000 0.926 11 K CB -0.516 31.966 32.500 -0.030 0.000 0.713 11 K HN 0.506 nan 8.250 nan 0.000 0.444 12 A N 1.439 124.275 122.820 0.026 0.000 1.898 12 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 12 A C 2.379 180.000 177.584 0.062 0.000 1.181 12 A CA 1.770 53.829 52.037 0.036 0.000 0.620 12 A CB -0.536 18.477 19.000 0.022 0.000 0.819 12 A HN 0.345 nan 8.150 nan 0.000 0.442 13 A N -2.021 120.853 122.820 0.089 0.000 1.968 13 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 13 A C 2.070 179.745 177.584 0.152 0.000 1.169 13 A CA 1.015 53.126 52.037 0.123 0.000 0.638 13 A CB -0.705 18.390 19.000 0.158 0.000 0.812 13 A HN 0.811 nan 8.150 nan 0.000 0.446 14 W N 0.746 122.036 121.300 -0.016 0.000 2.467 14 W HA -0.071 4.588 4.660 -0.001 0.000 0.275 14 W C 1.988 178.502 176.519 -0.008 0.000 1.239 14 W CA 1.112 58.451 57.345 -0.010 0.000 1.266 14 W CB -0.145 29.279 29.460 -0.060 0.000 1.112 14 W HN 0.418 nan 8.180 nan 0.000 0.576 15 G N 0.726 109.577 108.800 0.085 0.000 2.408 15 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 15 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 15 G C 1.599 176.464 174.900 -0.058 0.000 1.150 15 G CA 0.599 45.703 45.100 0.006 0.000 0.776 15 G HN 0.012 nan 8.290 nan 0.000 0.542 16 K N 0.337 120.717 120.400 -0.034 0.000 2.148 16 K HA 0.043 4.362 4.320 -0.002 0.000 0.204 16 K C 2.584 179.142 176.600 -0.070 0.000 1.050 16 K CA 0.402 56.674 56.287 -0.025 0.000 0.942 16 K CB -0.511 32.003 32.500 0.024 0.000 0.724 16 K HN 0.280 nan 8.250 nan 0.000 0.446 17 V N 0.297 120.097 119.914 -0.190 0.000 2.223 17 V HA -0.184 3.935 4.120 -0.002 0.000 0.244 17 V C 1.866 177.727 176.094 -0.390 0.000 1.045 17 V CA 2.075 64.177 62.300 -0.331 0.000 1.000 17 V CB -1.038 30.340 31.823 -0.741 0.000 0.635 17 V HN 0.632 nan 8.190 nan 0.000 0.445 18 G N -0.082 108.459 108.800 -0.431 0.000 2.602 18 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.310 18 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.310 18 G C 1.125 175.820 174.900 -0.341 0.000 1.183 18 G CA 0.738 45.652 45.100 -0.310 0.000 0.979 18 G HN 1.260 nan 8.290 nan 0.000 0.545 19 A N -1.125 121.477 122.820 -0.364 0.000 2.119 19 A HA 0.211 4.529 4.320 -0.002 0.000 0.216 19 A C 1.799 179.113 177.584 -0.450 0.000 1.152 19 A CA 1.912 53.727 52.037 -0.370 0.000 0.708 19 A CB -0.450 18.331 19.000 -0.364 0.000 0.805 19 A HN 0.717 nan 8.150 nan 0.000 0.460 20 H N -0.501 118.298 119.070 -0.452 0.000 2.551 20 H HA 0.209 4.763 4.556 -0.002 0.000 0.266 20 H C 2.359 177.136 175.328 -0.918 0.000 0.977 20 H CA 0.576 56.219 56.048 -0.674 0.000 1.163 20 H CB -0.341 28.904 29.762 -0.863 0.000 1.381 20 H HN 0.531 nan 8.280 nan 0.000 0.581 21 A N 1.142 123.582 122.820 -0.634 0.000 1.909 21 A HA -0.268 4.051 4.320 -0.002 0.000 0.221 21 A C 2.821 180.289 177.584 -0.193 0.000 1.223 21 A CA 2.146 53.913 52.037 -0.451 0.000 0.658 21 A CB -1.359 17.490 19.000 -0.252 0.000 0.831 21 A HN 0.482 nan 8.150 nan 0.000 0.462 22 G N 0.271 108.991 108.800 -0.134 0.000 2.553 22 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.218 22 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.218 22 G C 1.402 176.291 174.900 -0.017 0.000 1.195 22 G CA 1.427 46.502 45.100 -0.043 0.000 0.779 22 G HN 0.842 nan 8.290 nan 0.000 0.577 23 E N -0.523 119.654 120.200 -0.037 0.000 2.085 23 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 23 E C 2.241 178.923 176.600 0.137 0.000 0.994 23 E CA 1.315 57.742 56.400 0.045 0.000 0.801 23 E CB -0.577 29.164 29.700 0.069 0.000 0.743 23 E HN 0.481 nan 8.360 nan 0.000 0.453 24 Y N 1.746 121.947 120.300 -0.164 0.000 2.097 24 Y HA -0.081 4.468 4.550 -0.002 0.000 0.282 24 Y C 2.919 178.759 175.900 -0.100 0.000 1.152 24 Y CA 0.896 58.873 58.100 -0.205 0.000 1.136 24 Y CB -1.455 36.861 38.460 -0.241 0.000 0.975 24 Y HN 0.199 nan 8.280 nan 0.000 0.498 25 G N -0.271 108.610 108.800 0.135 0.000 2.491 25 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 25 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 25 G C 1.997 176.910 174.900 0.022 0.000 1.180 25 G CA 1.865 47.013 45.100 0.079 0.000 0.774 25 G HN 0.507 nan 8.290 nan 0.000 0.562 26 A N 0.779 123.615 122.820 0.026 0.000 1.859 26 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 26 A C 2.186 179.755 177.584 -0.026 0.000 1.198 26 A CA 2.281 54.325 52.037 0.012 0.000 0.629 26 A CB -0.803 18.209 19.000 0.020 0.000 0.830 26 A HN 0.505 nan 8.150 nan 0.000 0.446 27 E N -0.303 119.882 120.200 -0.025 0.000 2.070 27 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 27 E C 2.164 178.712 176.600 -0.086 0.000 1.004 27 E CA 1.461 57.827 56.400 -0.057 0.000 0.805 27 E CB -0.350 29.315 29.700 -0.058 0.000 0.744 27 E HN 0.539 nan 8.360 nan 0.000 0.451 28 A N 1.112 123.883 122.820 -0.082 0.000 1.869 28 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 28 A C 2.269 179.758 177.584 -0.158 0.000 1.203 28 A CA 1.957 53.936 52.037 -0.097 0.000 0.638 28 A CB -1.054 17.912 19.000 -0.056 0.000 0.831 28 A HN 0.364 nan 8.150 nan 0.000 0.450 29 L N -1.017 120.081 121.223 -0.208 0.000 2.013 29 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 29 L C 2.749 179.302 176.870 -0.530 0.000 1.073 29 L CA 2.048 56.612 54.840 -0.461 0.000 0.753 29 L CB -0.593 41.230 42.059 -0.393 0.000 0.890 29 L HN 0.590 nan 8.230 nan 0.000 0.432 30 E N 0.076 120.150 120.200 -0.210 0.000 2.110 30 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 30 E C 2.384 178.948 176.600 -0.060 0.000 0.988 30 E CA 0.851 57.216 56.400 -0.057 0.000 0.804 30 E CB 0.138 29.798 29.700 -0.066 0.000 0.745 30 E HN 0.377 nan 8.360 nan 0.000 0.458 31 R N -0.001 120.442 120.500 -0.096 0.000 2.081 31 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 31 R C 2.434 178.700 176.300 -0.057 0.000 1.131 31 R CA 1.487 57.544 56.100 -0.070 0.000 0.960 31 R CB -0.374 29.881 30.300 -0.075 0.000 0.856 31 R HN 0.331 nan 8.270 nan 0.000 0.436 32 M N 0.103 119.652 119.600 -0.085 0.000 2.074 32 M HA -0.155 4.324 4.480 -0.002 0.000 0.259 32 M C 1.654 177.983 176.300 0.049 0.000 1.079 32 M CA 1.769 57.073 55.300 0.007 0.000 1.119 32 M CB -0.223 32.286 32.600 -0.151 0.000 1.297 32 M HN -0.077 nan 8.290 nan 0.000 0.416 33 F N 0.952 120.906 119.950 0.006 0.000 2.135 33 F HA -0.310 4.217 4.527 -0.002 0.000 0.300 33 F C 2.228 178.020 175.800 -0.013 0.000 1.074 33 F CA 1.540 59.532 58.000 -0.014 0.000 1.262 33 F CB -1.316 37.645 39.000 -0.066 0.000 1.013 33 F HN 0.244 nan 8.300 nan 0.000 0.489 34 L N -1.142 120.162 121.223 0.135 0.000 2.049 34 L HA -0.158 4.181 4.340 -0.002 0.000 0.203 34 L C 2.340 179.164 176.870 -0.077 0.000 1.074 34 L CA 1.487 56.347 54.840 0.033 0.000 0.749 34 L CB -0.638 41.425 42.059 0.007 0.000 0.907 34 L HN 0.028 nan 8.230 nan 0.000 0.439 35 S N -0.663 114.901 115.700 -0.226 0.000 2.481 35 S HA 0.005 4.474 4.470 -0.002 0.000 0.231 35 S C 0.032 174.106 174.600 -0.878 0.000 0.996 35 S CA 0.658 58.500 58.200 -0.597 0.000 0.942 35 S CB -0.059 62.638 63.200 -0.838 0.000 0.768 35 S HN 0.207 nan 8.310 nan 0.000 0.520 36 F N 0.232 120.227 119.950 0.074 0.000 2.931 36 F HA 0.397 4.923 4.527 -0.001 0.000 0.375 36 F C -2.513 173.356 175.800 0.115 0.000 1.243 36 F CA -2.421 55.625 58.000 0.077 0.000 1.206 36 F CB 1.093 40.130 39.000 0.061 0.000 1.643 36 F HN -0.144 nan 8.300 nan 0.000 0.593 37 P HA -0.176 nan 4.420 nan 0.000 0.218 37 P C 1.944 179.364 177.300 0.200 0.000 1.148 37 P CA 1.970 65.177 63.100 0.177 0.000 0.822 37 P CB -0.001 31.763 31.700 0.107 0.000 0.784 38 T N -2.732 111.943 114.554 0.203 0.000 2.737 38 T HA -0.242 4.106 4.350 -0.002 0.000 0.269 38 T C 1.782 176.643 174.700 0.269 0.000 1.040 38 T CA 2.356 64.571 62.100 0.191 0.000 1.142 38 T CB -2.062 66.909 68.868 0.172 0.000 0.861 38 T HN 0.251 nan 8.240 nan 0.000 0.456 39 T N 0.301 115.050 114.554 0.326 0.000 2.869 39 T HA -0.115 4.234 4.350 -0.002 0.000 0.270 39 T C 1.819 176.861 174.700 0.571 0.000 1.082 39 T CA 1.267 63.625 62.100 0.430 0.000 1.123 39 T CB -0.613 68.457 68.868 0.336 0.000 0.856 39 T HN 0.516 nan 8.240 nan 0.000 0.499 40 K N 1.114 121.748 120.400 0.390 0.000 2.209 40 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 40 K C 2.711 179.447 176.600 0.227 0.000 1.048 40 K CA 1.668 58.087 56.287 0.220 0.000 0.940 40 K CB -0.594 31.918 32.500 0.020 0.000 0.729 40 K HN 0.742 nan 8.250 nan 0.000 0.451 41 T N -1.425 113.236 114.554 0.179 0.000 2.849 41 T HA -0.191 4.158 4.350 -0.002 0.000 0.270 41 T C 1.601 176.244 174.700 -0.095 0.000 1.066 41 T CA 1.081 63.179 62.100 -0.004 0.000 1.130 41 T CB -0.445 68.353 68.868 -0.116 0.000 0.864 41 T HN 0.236 nan 8.240 nan 0.000 0.481 42 Y N 0.115 120.440 120.300 0.041 0.000 2.529 42 Y HA 0.376 4.925 4.550 -0.002 0.000 0.290 42 Y C 0.472 176.055 175.900 -0.527 0.000 1.177 42 Y CA -0.428 57.545 58.100 -0.210 0.000 1.305 42 Y CB -0.006 38.288 38.460 -0.277 0.000 1.047 42 Y HN 0.230 nan 8.280 nan 0.000 0.522 43 F N 0.166 120.081 119.950 -0.059 0.000 2.623 43 F HA 0.316 4.841 4.527 -0.002 0.000 0.361 43 F C -1.787 173.882 175.800 -0.218 0.000 1.469 43 F CA -2.104 55.681 58.000 -0.359 0.000 1.126 43 F CB 0.646 39.308 39.000 -0.563 0.000 1.221 43 F HN -0.117 nan 8.300 nan 0.000 0.536 44 P HA -0.163 nan 4.420 nan 0.000 0.225 44 P C 0.987 178.396 177.300 0.183 0.000 1.156 44 P CA 1.461 64.632 63.100 0.118 0.000 0.787 44 P CB -0.064 31.695 31.700 0.099 0.000 0.802 45 H N -2.917 116.225 119.070 0.120 0.000 2.539 45 H HA 0.226 4.780 4.556 -0.002 0.000 0.269 45 H C -0.048 175.482 175.328 0.336 0.000 0.980 45 H CA -0.689 55.468 56.048 0.183 0.000 1.152 45 H CB -0.805 29.058 29.762 0.169 0.000 1.407 45 H HN -0.004 nan 8.280 nan 0.000 0.564 46 F N 2.477 122.269 119.950 -0.262 0.000 2.399 46 F HA 0.181 4.707 4.527 -0.002 0.000 0.334 46 F C 0.813 176.534 175.800 -0.132 0.000 1.097 46 F CA -1.702 56.167 58.000 -0.218 0.000 1.076 46 F CB 1.225 40.086 39.000 -0.232 0.000 1.162 46 F HN 0.076 nan 8.300 nan 0.000 0.495 47 D N 4.783 125.153 120.400 -0.051 0.000 2.374 47 D HA 0.091 4.730 4.640 -0.002 0.000 0.240 47 D C 0.274 176.545 176.300 -0.049 0.000 1.229 47 D CA 0.016 53.989 54.000 -0.046 0.000 0.895 47 D CB 0.504 41.266 40.800 -0.063 0.000 1.046 47 D HN 0.546 nan 8.370 nan 0.000 0.498 48 L N 3.309 124.495 121.223 -0.061 0.000 2.688 48 L HA 0.057 4.395 4.340 -0.002 0.000 0.234 48 L C 1.039 177.884 176.870 -0.042 0.000 1.192 48 L CA -0.378 54.397 54.840 -0.108 0.000 0.984 48 L CB -0.274 41.629 42.059 -0.261 0.000 1.232 48 L HN 0.255 nan 8.230 nan 0.000 0.465 49 S N -2.302 113.394 115.700 -0.008 0.000 2.603 49 S HA 0.103 4.572 4.470 -0.002 0.000 0.268 49 S C -0.042 174.601 174.600 0.073 0.000 1.317 49 S CA -0.624 57.597 58.200 0.035 0.000 1.012 49 S CB 0.571 63.791 63.200 0.035 0.000 0.926 49 S HN 0.333 nan 8.310 nan 0.000 0.539 50 H N 0.163 119.242 119.070 0.014 0.000 3.046 50 H HA 0.393 4.948 4.556 -0.002 0.000 0.303 50 H C 1.559 176.898 175.328 0.018 0.000 1.002 50 H CA 1.220 57.281 56.048 0.022 0.000 1.460 50 H CB -0.369 29.403 29.762 0.017 0.000 1.493 50 H HN 1.090 nan 8.280 nan 0.000 0.559 51 G N 3.129 111.967 108.800 0.063 0.000 2.175 51 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.244 51 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.244 51 G C 0.427 175.356 174.900 0.048 0.000 0.982 51 G CA 0.296 45.468 45.100 0.119 0.000 0.641 51 G HN 0.922 nan 8.290 nan 0.000 0.527 52 S N 0.499 116.213 115.700 0.023 0.000 2.593 52 S HA 0.441 4.910 4.470 -0.002 0.000 0.300 52 S C 1.985 176.574 174.600 -0.018 0.000 1.267 52 S CA 0.772 58.970 58.200 -0.003 0.000 1.065 52 S CB 0.953 64.141 63.200 -0.019 0.000 0.807 52 S HN 1.823 nan 8.310 nan 0.000 0.499 53 A N 4.691 127.493 122.820 -0.030 0.000 1.940 53 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 53 A C 2.254 179.798 177.584 -0.067 0.000 1.176 53 A CA 1.935 53.951 52.037 -0.035 0.000 0.631 53 A CB -0.814 18.165 19.000 -0.035 0.000 0.814 53 A HN 0.968 nan 8.150 nan 0.000 0.446 54 Q N -0.599 119.113 119.800 -0.146 0.000 2.050 54 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 54 Q C 2.218 178.136 176.000 -0.138 0.000 0.980 54 Q CA 1.733 57.362 55.803 -0.289 0.000 0.840 54 Q CB -0.358 27.982 28.738 -0.664 0.000 0.898 54 Q HN 0.538 nan 8.270 nan 0.000 0.424 55 V N 1.537 121.434 119.914 -0.027 0.000 2.255 55 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 55 V C 2.222 178.390 176.094 0.123 0.000 1.051 55 V CA 1.706 64.089 62.300 0.138 0.000 1.018 55 V CB -0.615 31.283 31.823 0.125 0.000 0.641 55 V HN 0.279 nan 8.190 nan 0.000 0.445 56 K N 0.524 120.958 120.400 0.056 0.000 2.074 56 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 56 K C 2.240 178.879 176.600 0.066 0.000 1.048 56 K CA 1.846 58.161 56.287 0.047 0.000 0.926 56 K CB -1.028 31.487 32.500 0.026 0.000 0.713 56 K HN 0.590 nan 8.250 nan 0.000 0.444 57 G N -0.043 108.799 108.800 0.070 0.000 2.394 57 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.214 57 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.214 57 G C 1.504 176.501 174.900 0.162 0.000 1.176 57 G CA 1.012 46.165 45.100 0.087 0.000 0.786 57 G HN 0.374 nan 8.290 nan 0.000 0.533 58 H N 0.971 120.113 119.070 0.119 0.000 2.353 58 H HA -0.001 4.554 4.556 -0.002 0.000 0.300 58 H C 2.682 178.107 175.328 0.162 0.000 1.090 58 H CA 1.771 57.946 56.048 0.213 0.000 1.327 58 H CB -0.646 29.353 29.762 0.396 0.000 1.383 58 H HN 0.228 nan 8.280 nan 0.000 0.508 59 G N 0.535 109.397 108.800 0.104 0.000 2.529 59 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.219 59 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.219 59 G C 1.773 176.677 174.900 0.007 0.000 1.177 59 G CA 1.118 46.229 45.100 0.018 0.000 0.773 59 G HN 0.468 nan 8.290 nan 0.000 0.573 60 K N 0.391 120.811 120.400 0.034 0.000 2.032 60 K HA -0.104 4.215 4.320 -0.002 0.000 0.209 60 K C 2.569 179.192 176.600 0.039 0.000 1.048 60 K CA 1.503 57.812 56.287 0.037 0.000 0.927 60 K CB -0.183 32.342 32.500 0.040 0.000 0.712 60 K HN 0.199 nan 8.250 nan 0.000 0.441 61 K N 0.166 120.586 120.400 0.033 0.000 2.103 61 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 61 K C 2.040 178.636 176.600 -0.007 0.000 1.048 61 K CA 1.583 57.892 56.287 0.036 0.000 0.930 61 K CB -0.120 32.432 32.500 0.088 0.000 0.716 61 K HN 0.046 nan 8.250 nan 0.000 0.444 62 V N 1.190 121.044 119.914 -0.100 0.000 2.270 62 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 62 V C 2.394 178.517 176.094 0.048 0.000 1.043 62 V CA 2.018 64.276 62.300 -0.069 0.000 1.014 62 V CB -0.692 31.051 31.823 -0.134 0.000 0.645 62 V HN 0.346 nan 8.190 nan 0.000 0.447 63 A N -0.337 122.544 122.820 0.100 0.000 1.940 63 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 63 A C 1.998 179.724 177.584 0.237 0.000 1.176 63 A CA 2.079 54.261 52.037 0.241 0.000 0.631 63 A CB -0.650 18.481 19.000 0.218 0.000 0.814 63 A HN 0.546 nan 8.150 nan 0.000 0.446 64 D N -0.134 120.351 120.400 0.142 0.000 2.178 64 D HA -0.032 4.607 4.640 -0.002 0.000 0.201 64 D C 2.227 178.592 176.300 0.109 0.000 0.980 64 D CA 1.327 55.405 54.000 0.130 0.000 0.842 64 D CB -0.281 40.574 40.800 0.092 0.000 0.948 64 D HN 0.432 nan 8.370 nan 0.000 0.472 65 A N 0.696 123.564 122.820 0.081 0.000 1.873 65 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 65 A C 2.410 180.004 177.584 0.017 0.000 1.186 65 A CA 0.806 52.874 52.037 0.052 0.000 0.616 65 A CB -0.765 18.261 19.000 0.043 0.000 0.823 65 A HN 0.203 nan 8.150 nan 0.000 0.442 66 L N -0.698 120.519 121.223 -0.011 0.000 2.042 66 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 66 L C 2.794 179.523 176.870 -0.235 0.000 1.076 66 L CA 1.779 56.531 54.840 -0.147 0.000 0.749 66 L CB -1.000 40.899 42.059 -0.267 0.000 0.893 66 L HN 0.352 nan 8.230 nan 0.000 0.432 67 T N -0.641 113.867 114.554 -0.075 0.000 2.684 67 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 67 T C 1.689 176.401 174.700 0.020 0.000 1.036 67 T CA 1.892 64.004 62.100 0.019 0.000 1.148 67 T CB -0.340 68.727 68.868 0.331 0.000 0.863 67 T HN 0.295 nan 8.240 nan 0.000 0.436 68 N N 1.005 119.746 118.700 0.068 0.000 2.289 68 N HA -0.025 4.714 4.740 -0.002 0.000 0.184 68 N C 1.741 177.342 175.510 0.152 0.000 1.016 68 N CA 1.184 54.306 53.050 0.120 0.000 0.872 68 N CB -0.267 38.294 38.487 0.124 0.000 0.973 68 N HN 0.378 nan 8.380 nan 0.000 0.433 69 A N -0.459 122.410 122.820 0.082 0.000 1.930 69 A HA 0.019 4.338 4.320 -0.002 0.000 0.215 69 A C 2.281 179.949 177.584 0.140 0.000 1.176 69 A CA 1.063 53.169 52.037 0.114 0.000 0.632 69 A CB -0.567 18.466 19.000 0.056 0.000 0.819 69 A HN 0.154 nan 8.150 nan 0.000 0.445 70 V N 0.180 120.114 119.914 0.034 0.000 2.261 70 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 70 V C 3.058 179.119 176.094 -0.056 0.000 1.047 70 V CA 1.919 64.165 62.300 -0.090 0.000 1.015 70 V CB -1.423 30.247 31.823 -0.254 0.000 0.642 70 V HN 0.583 nan 8.190 nan 0.000 0.446 71 A N -0.884 121.899 122.820 -0.062 0.000 1.958 71 A HA -0.236 4.083 4.320 -0.002 0.000 0.221 71 A C 1.623 179.015 177.584 -0.321 0.000 1.178 71 A CA 1.811 53.740 52.037 -0.180 0.000 0.642 71 A CB -0.614 18.263 19.000 -0.205 0.000 0.816 71 A HN 0.751 nan 8.150 nan 0.000 0.453 72 H N -1.287 117.791 119.070 0.013 0.000 2.505 72 H HA 0.245 4.800 4.556 -0.002 0.000 0.260 72 H C 1.084 176.427 175.328 0.025 0.000 1.232 72 H CA 0.146 56.203 56.048 0.015 0.000 0.991 72 H CB 0.282 30.052 29.762 0.013 0.000 1.729 72 H HN 0.228 nan 8.280 nan 0.000 0.561 73 V N 0.676 120.645 119.914 0.092 0.000 2.867 73 V HA -0.180 3.939 4.120 -0.002 0.000 0.260 73 V C 1.084 177.228 176.094 0.084 0.000 1.099 73 V CA 1.808 64.172 62.300 0.106 0.000 1.122 73 V CB 0.017 31.883 31.823 0.071 0.000 0.708 73 V HN 0.449 nan 8.190 nan 0.000 0.490 74 D N -0.376 120.066 120.400 0.070 0.000 2.340 74 D HA 0.062 4.700 4.640 -0.002 0.000 0.220 74 D C 0.423 176.753 176.300 0.051 0.000 1.039 74 D CA 0.596 54.627 54.000 0.052 0.000 0.866 74 D CB 0.465 41.289 40.800 0.040 0.000 0.913 74 D HN 0.570 nan 8.370 nan 0.000 0.523 75 D N -0.468 119.972 120.400 0.067 0.000 3.118 75 D HA 0.140 4.779 4.640 -0.002 0.000 0.352 75 D C 1.422 177.733 176.300 0.020 0.000 1.498 75 D CA -0.073 53.949 54.000 0.037 0.000 0.759 75 D CB 0.117 40.942 40.800 0.041 0.000 1.251 75 D HN -0.202 nan 8.370 nan 0.000 0.504 76 M N 0.118 119.732 119.600 0.023 0.000 2.149 76 M HA -0.043 4.436 4.480 -0.002 0.000 0.261 76 M C -0.861 175.414 176.300 -0.042 0.000 1.064 76 M CA 1.702 56.999 55.300 -0.004 0.000 1.102 76 M CB -0.958 31.630 32.600 -0.020 0.000 1.369 76 M HN 0.102 nan 8.290 nan 0.000 0.408 77 P HA -0.089 nan 4.420 nan 0.000 0.220 77 P C 0.695 177.967 177.300 -0.047 0.000 1.148 77 P CA 1.177 64.246 63.100 -0.052 0.000 0.803 77 P CB -0.127 31.546 31.700 -0.044 0.000 0.782 78 N N -1.159 117.514 118.700 -0.046 0.000 2.432 78 N HA 0.074 4.813 4.740 -0.002 0.000 0.174 78 N C 1.631 177.094 175.510 -0.079 0.000 1.037 78 N CA 0.766 53.785 53.050 -0.052 0.000 0.892 78 N CB -0.174 38.284 38.487 -0.049 0.000 1.049 78 N HN 0.014 nan 8.380 nan 0.000 0.442 79 A N 1.421 124.182 122.820 -0.098 0.000 1.898 79 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 79 A C 1.946 179.481 177.584 -0.081 0.000 1.181 79 A CA 0.894 52.842 52.037 -0.149 0.000 0.620 79 A CB -0.494 18.416 19.000 -0.149 0.000 0.819 79 A HN 0.173 nan 8.150 nan 0.000 0.442 80 L N -0.318 120.871 121.223 -0.055 0.000 2.611 80 L HA 0.030 4.369 4.340 -0.002 0.000 0.229 80 L C 2.293 179.148 176.870 -0.026 0.000 1.137 80 L CA 0.471 55.288 54.840 -0.038 0.000 0.901 80 L CB -0.351 41.673 42.059 -0.059 0.000 1.098 80 L HN 0.501 nan 8.230 nan 0.000 0.456 81 S N 1.544 117.226 115.700 -0.030 0.000 2.427 81 S HA -0.411 4.058 4.470 -0.002 0.000 0.261 81 S C 2.206 176.812 174.600 0.011 0.000 1.091 81 S CA 2.410 60.601 58.200 -0.015 0.000 1.251 81 S CB -0.125 63.065 63.200 -0.016 0.000 1.160 81 S HN 0.561 nan 8.310 nan 0.000 0.436 82 A N 1.166 123.999 122.820 0.021 0.000 1.892 82 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 82 A C 2.367 179.998 177.584 0.079 0.000 1.188 82 A CA 2.002 54.068 52.037 0.047 0.000 0.631 82 A CB -1.038 17.988 19.000 0.045 0.000 0.822 82 A HN 0.626 nan 8.150 nan 0.000 0.447 83 L N -0.837 120.441 121.223 0.092 0.000 2.079 83 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 83 L C 2.931 179.927 176.870 0.211 0.000 1.081 83 L CA 1.428 56.379 54.840 0.185 0.000 0.752 83 L CB -0.473 41.672 42.059 0.145 0.000 0.896 83 L HN 0.525 nan 8.230 nan 0.000 0.433 84 S N -0.038 115.707 115.700 0.075 0.000 2.359 84 S HA -0.244 4.225 4.470 -0.002 0.000 0.222 84 S C 1.594 176.218 174.600 0.041 0.000 1.038 84 S CA 1.982 60.194 58.200 0.020 0.000 1.051 84 S CB -0.204 62.973 63.200 -0.038 0.000 0.944 84 S HN 0.417 nan 8.310 nan 0.000 0.433 85 D N 1.270 121.693 120.400 0.039 0.000 2.106 85 D HA -0.113 4.526 4.640 -0.002 0.000 0.191 85 D C 1.982 178.333 176.300 0.085 0.000 0.997 85 D CA 1.007 55.038 54.000 0.052 0.000 0.834 85 D CB -0.733 40.140 40.800 0.121 0.000 0.956 85 D HN 0.304 nan 8.370 nan 0.000 0.448 86 L N 0.110 121.393 121.223 0.099 0.000 1.997 86 L HA -0.293 4.046 4.340 -0.002 0.000 0.216 86 L C 2.149 179.030 176.870 0.018 0.000 1.074 86 L CA 1.864 56.735 54.840 0.051 0.000 0.763 86 L CB -0.305 41.766 42.059 0.021 0.000 0.890 86 L HN 0.220 nan 8.230 nan 0.000 0.434 87 H N -1.378 117.742 119.070 0.083 0.000 2.495 87 H HA 0.022 4.577 4.556 -0.002 0.000 0.287 87 H C 1.769 177.176 175.328 0.132 0.000 1.033 87 H CA 1.093 57.215 56.048 0.124 0.000 1.307 87 H CB 0.127 30.012 29.762 0.205 0.000 1.401 87 H HN 0.453 nan 8.280 nan 0.000 0.555 88 A N -1.421 121.494 122.820 0.158 0.000 2.229 88 A HA 0.115 4.434 4.320 -0.002 0.000 0.211 88 A C 1.234 178.848 177.584 0.051 0.000 1.193 88 A CA 0.226 52.350 52.037 0.145 0.000 0.879 88 A CB 0.138 19.151 19.000 0.022 0.000 0.911 88 A HN 0.438 nan 8.150 nan 0.000 0.492 89 H N -1.854 117.287 119.070 0.118 0.000 2.594 89 H HA 0.233 4.788 4.556 -0.002 0.000 0.274 89 H C 2.004 177.357 175.328 0.042 0.000 0.982 89 H CA 0.601 56.684 56.048 0.060 0.000 1.228 89 H CB 0.586 30.370 29.762 0.037 0.000 1.447 89 H HN 0.225 nan 8.280 nan 0.000 0.485 90 K N 0.904 121.401 120.400 0.163 0.000 2.063 90 K HA 0.041 4.360 4.320 -0.002 0.000 0.204 90 K C 1.817 178.450 176.600 0.056 0.000 1.039 90 K CA 0.520 56.854 56.287 0.078 0.000 0.957 90 K CB 0.197 32.720 32.500 0.038 0.000 0.764 90 K HN 0.136 nan 8.250 nan 0.000 0.447 91 L N 0.232 121.483 121.223 0.046 0.000 2.095 91 L HA 0.041 4.380 4.340 -0.002 0.000 0.204 91 L C 0.549 177.516 176.870 0.163 0.000 1.080 91 L CA 0.477 55.348 54.840 0.051 0.000 0.759 91 L CB -0.261 41.776 42.059 -0.036 0.000 0.914 91 L HN 0.254 nan 8.230 nan 0.000 0.439 92 R N -0.011 120.626 120.500 0.227 0.000 3.209 92 R HA -0.119 4.220 4.340 -0.002 0.000 0.252 92 R C -0.895 175.683 176.300 0.463 0.000 0.958 92 R CA -0.215 56.103 56.100 0.364 0.000 0.651 92 R CB -1.810 28.633 30.300 0.238 0.000 1.142 92 R HN 0.070 nan 8.270 nan 0.000 0.441 93 V N 1.170 121.311 119.914 0.379 0.000 2.455 93 V HA 0.040 4.159 4.120 -0.002 0.000 0.273 93 V C 1.075 177.257 176.094 0.146 0.000 1.045 93 V CA -0.311 62.123 62.300 0.222 0.000 0.976 93 V CB 1.316 33.042 31.823 -0.161 0.000 0.993 93 V HN 0.238 nan 8.190 nan 0.000 0.475 94 D N 6.829 127.357 120.400 0.213 0.000 2.458 94 D HA 0.051 4.690 4.640 -0.002 0.000 0.243 94 D C -1.503 174.814 176.300 0.029 0.000 1.146 94 D CA -1.239 52.824 54.000 0.105 0.000 0.877 94 D CB 1.960 42.886 40.800 0.210 0.000 1.176 94 D HN 0.255 nan 8.370 nan 0.000 0.461 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.524 178.882 177.300 0.096 0.000 1.148 95 P CA 1.047 64.159 63.100 0.020 0.000 0.834 95 P CB 0.059 31.661 31.700 -0.162 0.000 0.783 96 V N -2.528 117.403 119.914 0.028 0.000 2.568 96 V HA -0.287 3.832 4.120 -0.002 0.000 0.253 96 V C 1.689 177.753 176.094 -0.050 0.000 1.072 96 V CA 2.198 64.492 62.300 -0.011 0.000 1.084 96 V CB -1.994 29.819 31.823 -0.017 0.000 0.676 96 V HN 0.069 nan 8.190 nan 0.000 0.469 97 N N 0.676 119.334 118.700 -0.071 0.000 2.166 97 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 97 N C 1.496 176.849 175.510 -0.261 0.000 1.019 97 N CA 1.694 54.618 53.050 -0.211 0.000 0.856 97 N CB -0.486 37.779 38.487 -0.371 0.000 0.993 97 N HN 0.528 nan 8.380 nan 0.000 0.426 98 F N 1.241 121.089 119.950 -0.170 0.000 2.216 98 F HA -0.047 4.480 4.527 -0.001 0.000 0.300 98 F C 2.124 177.847 175.800 -0.129 0.000 1.085 98 F CA 0.976 58.881 58.000 -0.159 0.000 1.326 98 F CB -0.146 38.742 39.000 -0.187 0.000 1.027 98 F HN -0.056 nan 8.300 nan 0.000 0.497 99 K N 0.214 120.635 120.400 0.035 0.000 2.147 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 99 K C 1.978 178.539 176.600 -0.065 0.000 1.049 99 K CA 1.040 57.315 56.287 -0.020 0.000 0.936 99 K CB -0.280 32.186 32.500 -0.056 0.000 0.722 99 K HN 0.299 nan 8.250 nan 0.000 0.446 100 L N 0.263 121.388 121.223 -0.164 0.000 2.072 100 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 100 L C 2.344 179.186 176.870 -0.046 0.000 1.079 100 L CA 0.502 55.183 54.840 -0.265 0.000 0.752 100 L CB -0.363 41.407 42.059 -0.482 0.000 0.906 100 L HN 0.148 nan 8.230 nan 0.000 0.436 101 L N -0.386 120.794 121.223 -0.071 0.000 2.046 101 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 101 L C 2.661 179.539 176.870 0.015 0.000 1.077 101 L CA 1.725 56.537 54.840 -0.047 0.000 0.747 101 L CB -0.368 41.621 42.059 -0.117 0.000 0.896 101 L HN 0.131 nan 8.230 nan 0.000 0.432 102 S N -1.443 114.278 115.700 0.035 0.000 2.359 102 S HA -0.303 4.166 4.470 -0.002 0.000 0.224 102 S C 1.921 176.589 174.600 0.112 0.000 1.035 102 S CA 1.469 59.711 58.200 0.070 0.000 1.018 102 S CB -0.807 62.433 63.200 0.067 0.000 0.876 102 S HN 0.736 nan 8.310 nan 0.000 0.448 103 H N 0.995 120.092 119.070 0.046 0.000 2.289 103 H HA -0.121 4.434 4.556 -0.002 0.000 0.296 103 H C 2.129 177.511 175.328 0.090 0.000 1.091 103 H CA 1.898 57.998 56.048 0.086 0.000 1.274 103 H CB -0.902 28.908 29.762 0.081 0.000 1.364 103 H HN 0.375 nan 8.280 nan 0.000 0.490 104 C N 0.009 119.316 119.300 0.012 0.000 2.425 104 C HA -0.073 4.386 4.460 -0.002 0.000 0.277 104 C C 2.997 177.926 174.990 -0.102 0.000 1.280 104 C CA 0.907 59.882 59.018 -0.072 0.000 1.744 104 C CB -1.217 26.543 27.740 0.034 0.000 1.989 104 C HN 0.556 nan 8.230 nan 0.000 0.491 105 L N 0.040 121.244 121.223 -0.033 0.000 2.017 105 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 105 L C 2.577 179.422 176.870 -0.041 0.000 1.073 105 L CA 1.418 56.259 54.840 0.003 0.000 0.745 105 L CB -0.554 41.564 42.059 0.098 0.000 0.894 105 L HN 0.358 nan 8.230 nan 0.000 0.432 106 L N -1.118 120.090 121.223 -0.024 0.000 1.990 106 L HA -0.279 4.060 4.340 -0.002 0.000 0.213 106 L C 2.549 179.236 176.870 -0.306 0.000 1.072 106 L CA 1.322 56.127 54.840 -0.058 0.000 0.755 106 L CB -0.695 41.420 42.059 0.093 0.000 0.889 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 V N -0.588 119.126 119.914 -0.335 0.000 2.287 107 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 107 V C 2.550 178.454 176.094 -0.316 0.000 1.053 107 V CA 2.463 64.553 62.300 -0.350 0.000 1.027 107 V CB -0.719 30.906 31.823 -0.330 0.000 0.646 107 V HN 0.497 nan 8.190 nan 0.000 0.447 108 T N 0.272 114.670 114.554 -0.261 0.000 2.803 108 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 108 T C 1.716 176.199 174.700 -0.362 0.000 1.052 108 T CA 1.482 63.426 62.100 -0.261 0.000 1.136 108 T CB -0.209 68.515 68.868 -0.241 0.000 0.864 108 T HN 0.340 nan 8.240 nan 0.000 0.467 109 L N 0.234 121.231 121.223 -0.376 0.000 2.168 109 L HA 0.202 4.541 4.340 -0.002 0.000 0.203 109 L C 3.013 179.610 176.870 -0.456 0.000 1.078 109 L CA 0.787 55.393 54.840 -0.389 0.000 0.780 109 L CB -0.679 41.271 42.059 -0.183 0.000 0.939 109 L HN 0.161 nan 8.230 nan 0.000 0.451 110 A N 0.449 122.798 122.820 -0.785 0.000 2.070 110 A HA -0.057 4.262 4.320 -0.002 0.000 0.220 110 A C 2.381 179.701 177.584 -0.441 0.000 1.159 110 A CA 1.546 53.006 52.037 -0.962 0.000 0.656 110 A CB -0.435 17.753 19.000 -1.353 0.000 0.800 110 A HN 0.392 nan 8.150 nan 0.000 0.453 111 A N -2.148 120.476 122.820 -0.326 0.000 2.123 111 A HA 0.024 4.343 4.320 -0.002 0.000 0.214 111 A C 1.814 179.233 177.584 -0.275 0.000 1.152 111 A CA 1.022 52.917 52.037 -0.237 0.000 0.728 111 A CB -0.459 18.436 19.000 -0.174 0.000 0.814 111 A HN 0.694 nan 8.150 nan 0.000 0.464 112 H N -2.511 116.362 119.070 -0.329 0.000 2.855 112 H HA 0.236 4.790 4.556 -0.002 0.000 0.259 112 H C -0.501 174.734 175.328 -0.155 0.000 0.972 112 H CA 0.011 55.897 56.048 -0.270 0.000 1.213 112 H CB 0.734 30.221 29.762 -0.457 0.000 1.451 112 H HN 0.237 nan 8.280 nan 0.000 0.484 113 L N 2.587 123.786 121.223 -0.041 0.000 2.843 113 L HA 0.255 4.594 4.340 -0.002 0.000 0.234 113 L C -1.735 175.155 176.870 0.033 0.000 1.264 113 L CA -1.989 52.864 54.840 0.021 0.000 1.052 113 L CB 1.011 43.111 42.059 0.069 0.000 1.372 113 L HN -0.055 nan 8.230 nan 0.000 0.466 114 P HA -0.178 nan 4.420 nan 0.000 0.216 114 P C 1.282 178.616 177.300 0.057 0.000 1.153 114 P CA 1.514 64.621 63.100 0.013 0.000 0.858 114 P CB 0.462 32.154 31.700 -0.014 0.000 0.789 115 A N -0.491 122.360 122.820 0.052 0.000 2.195 115 A HA -0.017 4.302 4.320 -0.002 0.000 0.210 115 A C 1.679 179.302 177.584 0.066 0.000 1.165 115 A CA 0.483 52.551 52.037 0.052 0.000 0.806 115 A CB -0.344 18.675 19.000 0.033 0.000 0.847 115 A HN 0.220 nan 8.150 nan 0.000 0.482 116 E N -1.553 118.703 120.200 0.094 0.000 2.511 116 E HA 0.094 4.443 4.350 -0.002 0.000 0.209 116 E C -0.207 176.470 176.600 0.129 0.000 0.986 116 E CA -0.383 56.073 56.400 0.093 0.000 0.974 116 E CB -0.314 29.438 29.700 0.086 0.000 1.030 116 E HN 0.422 nan 8.360 nan 0.000 0.490 117 F N 4.492 124.444 119.950 0.003 0.000 2.669 117 F HA 0.126 4.653 4.527 -0.001 0.000 0.353 117 F C 0.458 176.265 175.800 0.011 0.000 1.192 117 F CA -0.351 57.645 58.000 -0.007 0.000 1.317 117 F CB -0.237 38.730 39.000 -0.055 0.000 1.652 117 F HN -0.170 nan 8.300 nan 0.000 0.608 118 T N 0.475 114.970 114.554 -0.098 0.000 2.824 118 T HA 0.323 4.671 4.350 -0.002 0.000 0.277 118 T C -1.573 173.027 174.700 -0.167 0.000 0.975 118 T CA -1.654 60.399 62.100 -0.077 0.000 0.966 118 T CB 1.243 70.089 68.868 -0.037 0.000 1.054 118 T HN 0.056 nan 8.240 nan 0.000 0.533 119 P HA -0.120 nan 4.420 nan 0.000 0.213 119 P C 1.824 179.069 177.300 -0.091 0.000 1.170 119 P CA 1.969 65.029 63.100 -0.066 0.000 0.902 119 P CB -0.535 31.148 31.700 -0.027 0.000 0.789 120 A N -0.823 121.957 122.820 -0.068 0.000 1.927 120 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 120 A C 2.396 179.938 177.584 -0.070 0.000 1.185 120 A CA 2.346 54.348 52.037 -0.058 0.000 0.639 120 A CB -1.800 17.177 19.000 -0.038 0.000 0.820 120 A HN 0.097 nan 8.150 nan 0.000 0.451 121 V N -1.058 118.795 119.914 -0.102 0.000 2.488 121 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 121 V C 2.336 178.346 176.094 -0.139 0.000 1.046 121 V CA 1.989 64.228 62.300 -0.101 0.000 1.053 121 V CB -0.939 30.827 31.823 -0.095 0.000 0.679 121 V HN 0.846 nan 8.190 nan 0.000 0.458 122 H N 0.291 119.072 119.070 -0.481 0.000 2.352 122 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 122 H C 2.228 177.450 175.328 -0.176 0.000 1.097 122 H CA 1.363 57.075 56.048 -0.560 0.000 1.311 122 H CB 0.176 29.508 29.762 -0.718 0.000 1.377 122 H HN 0.437 nan 8.280 nan 0.000 0.504 123 A N -0.247 122.522 122.820 -0.084 0.000 1.969 123 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 123 A C 2.539 180.119 177.584 -0.005 0.000 1.169 123 A CA 1.536 53.523 52.037 -0.083 0.000 0.635 123 A CB -0.452 18.499 19.000 -0.083 0.000 0.810 123 A HN 0.430 nan 8.150 nan 0.000 0.445 124 S N -0.377 115.330 115.700 0.011 0.000 2.387 124 S HA 0.020 4.489 4.470 -0.002 0.000 0.226 124 S C 1.747 176.416 174.600 0.114 0.000 1.026 124 S CA 1.083 59.308 58.200 0.043 0.000 0.972 124 S CB -0.319 62.889 63.200 0.012 0.000 0.814 124 S HN 0.520 nan 8.310 nan 0.000 0.477 125 L N 0.960 122.271 121.223 0.147 0.000 2.156 125 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 125 L C 2.208 179.235 176.870 0.261 0.000 1.095 125 L CA 1.120 56.110 54.840 0.250 0.000 0.770 125 L CB -0.436 41.801 42.059 0.296 0.000 0.914 125 L HN 0.257 nan 8.230 nan 0.000 0.439 126 D N 0.237 120.758 120.400 0.201 0.000 2.084 126 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 126 D C 2.176 178.535 176.300 0.097 0.000 0.985 126 D CA 1.309 55.397 54.000 0.147 0.000 0.826 126 D CB 0.214 41.058 40.800 0.073 0.000 0.978 126 D HN 0.063 nan 8.370 nan 0.000 0.456 127 K N -0.730 119.721 120.400 0.085 0.000 2.032 127 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 127 K C 2.015 178.667 176.600 0.086 0.000 1.048 127 K CA 1.117 57.441 56.287 0.062 0.000 0.927 127 K CB -0.362 32.170 32.500 0.055 0.000 0.712 127 K HN 0.176 nan 8.250 nan 0.000 0.441 128 F N 1.744 121.689 119.950 -0.009 0.000 2.069 128 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 128 F C 1.714 177.491 175.800 -0.038 0.000 1.113 128 F CA 1.445 59.428 58.000 -0.029 0.000 1.214 128 F CB -0.316 38.666 39.000 -0.030 0.000 0.978 128 F HN -0.096 nan 8.300 nan 0.000 0.474 129 L N -0.148 121.025 121.223 -0.084 0.000 2.131 129 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 129 L C 2.727 179.490 176.870 -0.177 0.000 1.092 129 L CA 0.994 55.718 54.840 -0.193 0.000 0.759 129 L CB -1.125 40.939 42.059 0.007 0.000 0.903 129 L HN 0.298 nan 8.230 nan 0.000 0.435 130 A N -0.727 122.032 122.820 -0.101 0.000 1.933 130 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 130 A C 2.510 179.998 177.584 -0.160 0.000 1.175 130 A CA 1.960 53.937 52.037 -0.099 0.000 0.628 130 A CB -0.437 18.531 19.000 -0.054 0.000 0.814 130 A HN 0.364 nan 8.150 nan 0.000 0.444 131 S N -0.419 115.165 115.700 -0.194 0.000 2.355 131 S HA -0.118 4.351 4.470 -0.002 0.000 0.222 131 S C 1.916 176.343 174.600 -0.289 0.000 1.031 131 S CA 1.385 59.458 58.200 -0.213 0.000 0.993 131 S CB -0.477 62.613 63.200 -0.184 0.000 0.859 131 S HN 0.342 nan 8.310 nan 0.000 0.453 132 V N 1.510 121.167 119.914 -0.429 0.000 2.332 132 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 132 V C 2.506 178.412 176.094 -0.313 0.000 1.055 132 V CA 1.859 63.919 62.300 -0.400 0.000 1.038 132 V CB -0.921 30.602 31.823 -0.500 0.000 0.651 132 V HN 0.414 nan 8.190 nan 0.000 0.450 133 S N -0.511 115.020 115.700 -0.281 0.000 2.359 133 S HA -0.231 4.238 4.470 -0.002 0.000 0.224 133 S C 2.121 176.460 174.600 -0.434 0.000 1.035 133 S CA 2.170 60.176 58.200 -0.323 0.000 1.018 133 S CB -0.395 62.698 63.200 -0.178 0.000 0.876 133 S HN 0.708 nan 8.310 nan 0.000 0.448 134 T N 1.590 115.964 114.554 -0.299 0.000 2.788 134 T HA -0.051 4.298 4.350 -0.002 0.000 0.268 134 T C 1.865 176.407 174.700 -0.264 0.000 1.044 134 T CA 1.204 63.148 62.100 -0.261 0.000 1.139 134 T CB -0.319 68.444 68.868 -0.175 0.000 0.867 134 T HN 0.180 nan 8.240 nan 0.000 0.454 135 V N 1.681 121.446 119.914 -0.247 0.000 2.270 135 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 135 V C 2.416 178.361 176.094 -0.248 0.000 1.043 135 V CA 1.391 63.567 62.300 -0.206 0.000 1.014 135 V CB -0.655 31.064 31.823 -0.172 0.000 0.645 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N -0.270 120.753 121.223 -0.333 0.000 2.551 136 L HA -0.159 4.180 4.340 -0.002 0.000 0.230 136 L C 2.055 178.640 176.870 -0.476 0.000 1.163 136 L CA 1.447 56.060 54.840 -0.377 0.000 0.826 136 L CB -0.674 41.094 42.059 -0.485 0.000 0.943 136 L HN 0.385 nan 8.230 nan 0.000 0.452 137 T N -2.119 112.133 114.554 -0.504 0.000 2.975 137 T HA 0.016 4.365 4.350 -0.002 0.000 0.257 137 T C 1.849 176.403 174.700 -0.243 0.000 1.003 137 T CA 0.685 62.488 62.100 -0.495 0.000 0.932 137 T CB 0.330 68.800 68.868 -0.663 0.000 1.087 137 T HN 0.456 nan 8.240 nan 0.000 0.512 138 S N 2.537 118.126 115.700 -0.186 0.000 2.359 138 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 138 S C 1.288 175.863 174.600 -0.041 0.000 1.038 138 S CA 1.013 59.153 58.200 -0.101 0.000 1.051 138 S CB -0.526 62.617 63.200 -0.095 0.000 0.944 138 S HN 0.436 nan 8.310 nan 0.000 0.433 139 K N 0.752 121.117 120.400 -0.057 0.000 3.322 139 K HA 0.140 4.459 4.320 -0.002 0.000 0.291 139 K C 0.035 176.620 176.600 -0.026 0.000 1.131 139 K CA -0.106 56.148 56.287 -0.055 0.000 1.185 139 K CB -0.294 32.134 32.500 -0.119 0.000 1.338 139 K HN 0.395 nan 8.250 nan 0.000 0.380 140 Y N 2.015 122.249 120.300 -0.110 0.000 2.511 140 Y HA -0.013 4.535 4.550 -0.002 0.000 0.279 140 Y C 0.398 176.287 175.900 -0.018 0.000 1.157 140 Y CA -0.095 57.961 58.100 -0.074 0.000 1.300 140 Y CB 0.260 38.685 38.460 -0.058 0.000 1.052 140 Y HN 0.189 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.491 120.500 -0.016 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 141 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535