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 1y7d_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.271 124.513 121.223 0.032 0.000 2.331 2 L HA 0.575 4.914 4.340 -0.002 0.000 0.278 2 L C 0.964 177.849 176.870 0.025 0.000 1.106 2 L CA 0.111 54.977 54.840 0.042 0.000 0.824 2 L CB 1.642 43.744 42.059 0.071 0.000 1.142 2 L HN 0.992 nan 8.230 nan 0.000 0.443 3 S N 2.810 118.521 115.700 0.018 0.000 2.669 3 S HA 0.380 4.850 4.470 -0.002 0.000 0.270 3 S C -1.933 172.671 174.600 0.006 0.000 1.225 3 S CA -1.246 56.960 58.200 0.009 0.000 0.991 3 S CB 1.414 64.618 63.200 0.005 0.000 0.987 3 S HN 0.371 nan 8.310 nan 0.000 0.552 4 P HA -0.070 nan 4.420 nan 0.000 0.216 4 P C 1.610 178.907 177.300 -0.005 0.000 1.153 4 P CA 2.054 65.153 63.100 -0.002 0.000 0.858 4 P CB -0.281 31.418 31.700 -0.002 0.000 0.789 5 A N -0.129 122.689 122.820 -0.004 0.000 1.883 5 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 5 A C 2.070 179.649 177.584 -0.008 0.000 1.186 5 A CA 2.170 54.203 52.037 -0.006 0.000 0.624 5 A CB -1.515 17.482 19.000 -0.006 0.000 0.822 5 A HN 0.098 nan 8.150 nan 0.000 0.444 6 D N -0.224 120.174 120.400 -0.002 0.000 2.104 6 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 6 D C 1.946 178.235 176.300 -0.017 0.000 0.994 6 D CA 1.672 55.673 54.000 0.003 0.000 0.830 6 D CB -0.281 40.533 40.800 0.023 0.000 0.959 6 D HN 0.467 nan 8.370 nan 0.000 0.452 7 K N -0.062 120.327 120.400 -0.018 0.000 2.032 7 K HA -0.087 4.232 4.320 -0.002 0.000 0.209 7 K C 2.217 178.785 176.600 -0.054 0.000 1.048 7 K CA 1.460 57.722 56.287 -0.042 0.000 0.927 7 K CB -0.291 32.194 32.500 -0.024 0.000 0.712 7 K HN 0.040 nan 8.250 nan 0.000 0.441 8 T N 0.741 115.276 114.554 -0.031 0.000 2.746 8 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 8 T C 1.462 176.148 174.700 -0.024 0.000 1.039 8 T CA 1.632 63.717 62.100 -0.025 0.000 1.142 8 T CB -0.407 68.453 68.868 -0.014 0.000 0.866 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 N N 0.383 119.069 118.700 -0.024 0.000 2.084 9 N HA -0.089 4.650 4.740 -0.002 0.000 0.190 9 N C 1.875 177.373 175.510 -0.020 0.000 1.030 9 N CA 0.985 54.026 53.050 -0.016 0.000 0.849 9 N CB -0.210 38.270 38.487 -0.013 0.000 1.012 9 N HN 0.123 nan 8.380 nan 0.000 0.423 10 V N 1.845 121.715 119.914 -0.074 0.000 2.307 10 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 10 V C 2.072 178.110 176.094 -0.092 0.000 1.045 10 V CA 1.551 63.756 62.300 -0.158 0.000 1.024 10 V CB -0.373 31.187 31.823 -0.439 0.000 0.651 10 V HN 0.284 nan 8.190 nan 0.000 0.449 11 K N 0.240 120.592 120.400 -0.081 0.000 2.147 11 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 11 K C 2.281 178.906 176.600 0.040 0.000 1.049 11 K CA 1.413 57.689 56.287 -0.019 0.000 0.936 11 K CB -0.362 32.118 32.500 -0.033 0.000 0.722 11 K HN 0.484 nan 8.250 nan 0.000 0.446 12 A N 1.780 124.615 122.820 0.025 0.000 1.855 12 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 12 A C 2.440 180.059 177.584 0.058 0.000 1.191 12 A CA 1.793 53.850 52.037 0.034 0.000 0.613 12 A CB -0.660 18.352 19.000 0.020 0.000 0.829 12 A HN 0.302 nan 8.150 nan 0.000 0.442 13 A N -1.649 121.220 122.820 0.081 0.000 1.873 13 A HA -0.178 4.142 4.320 -0.002 0.000 0.215 13 A C 2.152 179.811 177.584 0.126 0.000 1.186 13 A CA 1.352 53.458 52.037 0.115 0.000 0.616 13 A CB -0.928 18.166 19.000 0.157 0.000 0.823 13 A HN 0.815 nan 8.150 nan 0.000 0.442 14 W N 0.896 122.191 121.300 -0.009 0.000 2.374 14 W HA -0.125 4.534 4.660 -0.001 0.000 0.288 14 W C 2.077 178.596 176.519 -0.000 0.000 1.218 14 W CA 1.454 58.797 57.345 -0.004 0.000 1.245 14 W CB -0.453 28.972 29.460 -0.059 0.000 1.126 14 W HN 0.398 nan 8.180 nan 0.000 0.545 15 G N 1.078 109.936 108.800 0.096 0.000 2.446 15 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 15 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 15 G C 1.567 176.447 174.900 -0.033 0.000 1.168 15 G CA 0.954 46.073 45.100 0.033 0.000 0.771 15 G HN 0.050 nan 8.290 nan 0.000 0.551 16 K N 0.404 120.788 120.400 -0.026 0.000 2.148 16 K HA 0.062 4.381 4.320 -0.002 0.000 0.204 16 K C 2.597 179.154 176.600 -0.072 0.000 1.050 16 K CA 0.415 56.687 56.287 -0.025 0.000 0.942 16 K CB -0.831 31.677 32.500 0.013 0.000 0.724 16 K HN 0.302 nan 8.250 nan 0.000 0.446 17 V N 0.750 120.548 119.914 -0.193 0.000 2.287 17 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 17 V C 1.871 177.763 176.094 -0.337 0.000 1.053 17 V CA 1.885 63.976 62.300 -0.349 0.000 1.027 17 V CB -1.297 30.039 31.823 -0.812 0.000 0.646 17 V HN 0.570 nan 8.190 nan 0.000 0.447 18 G N 0.177 108.794 108.800 -0.306 0.000 2.651 18 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.315 18 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.315 18 G C 1.123 175.865 174.900 -0.263 0.000 1.258 18 G CA 0.841 45.820 45.100 -0.203 0.000 1.002 18 G HN 1.236 nan 8.290 nan 0.000 0.551 19 A N -0.996 121.662 122.820 -0.271 0.000 2.216 19 A HA 0.129 4.448 4.320 -0.002 0.000 0.214 19 A C 1.729 178.984 177.584 -0.548 0.000 1.160 19 A CA 2.009 53.830 52.037 -0.359 0.000 0.725 19 A CB -0.471 18.304 19.000 -0.376 0.000 0.784 19 A HN 0.718 nan 8.150 nan 0.000 0.472 20 H N -1.360 117.414 119.070 -0.494 0.000 2.551 20 H HA 0.294 4.849 4.556 -0.002 0.000 0.271 20 H C 2.275 177.029 175.328 -0.957 0.000 0.984 20 H CA 0.582 56.159 56.048 -0.785 0.000 1.164 20 H CB 0.028 29.050 29.762 -1.232 0.000 1.437 20 H HN 0.545 nan 8.280 nan 0.000 0.550 21 A N 1.247 123.710 122.820 -0.596 0.000 1.903 21 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 21 A C 2.736 180.211 177.584 -0.183 0.000 1.191 21 A CA 1.859 53.644 52.037 -0.420 0.000 0.638 21 A CB -1.222 17.643 19.000 -0.224 0.000 0.823 21 A HN 0.458 nan 8.150 nan 0.000 0.451 22 G N -0.133 108.581 108.800 -0.144 0.000 2.491 22 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.218 22 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.218 22 G C 1.504 176.379 174.900 -0.042 0.000 1.180 22 G CA 1.383 46.446 45.100 -0.063 0.000 0.774 22 G HN 0.805 nan 8.290 nan 0.000 0.562 23 E N -0.442 119.709 120.200 -0.082 0.000 2.110 23 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 23 E C 2.142 178.811 176.600 0.114 0.000 0.988 23 E CA 0.896 57.299 56.400 0.005 0.000 0.804 23 E CB -0.527 29.183 29.700 0.017 0.000 0.745 23 E HN 0.735 nan 8.360 nan 0.000 0.458 24 Y N 0.171 120.393 120.300 -0.130 0.000 2.314 24 Y HA -0.012 4.537 4.550 -0.002 0.000 0.293 24 Y C 2.650 178.518 175.900 -0.055 0.000 1.129 24 Y CA 0.072 58.077 58.100 -0.159 0.000 1.201 24 Y CB -0.095 38.213 38.460 -0.253 0.000 0.999 24 Y HN 0.248 nan 8.280 nan 0.000 0.541 25 G N 0.119 108.998 108.800 0.131 0.000 2.408 25 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 25 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 25 G C 1.825 176.758 174.900 0.056 0.000 1.150 25 G CA 0.827 45.988 45.100 0.101 0.000 0.776 25 G HN 0.421 nan 8.290 nan 0.000 0.542 26 A N 0.787 123.639 122.820 0.053 0.000 1.898 26 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 26 A C 2.149 179.748 177.584 0.025 0.000 1.181 26 A CA 1.966 54.029 52.037 0.042 0.000 0.620 26 A CB -0.450 18.570 19.000 0.035 0.000 0.819 26 A HN 0.466 nan 8.150 nan 0.000 0.442 27 E N -0.062 120.162 120.200 0.039 0.000 2.106 27 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 27 E C 2.078 178.676 176.600 -0.004 0.000 0.984 27 E CA 0.943 57.363 56.400 0.033 0.000 0.806 27 E CB -0.253 29.486 29.700 0.065 0.000 0.750 27 E HN 0.509 nan 8.360 nan 0.000 0.458 28 A N 1.104 123.920 122.820 -0.008 0.000 1.933 28 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 28 A C 2.176 179.690 177.584 -0.117 0.000 1.175 28 A CA 1.071 53.086 52.037 -0.037 0.000 0.628 28 A CB -0.546 18.454 19.000 -0.001 0.000 0.814 28 A HN 0.306 nan 8.150 nan 0.000 0.444 29 L N -1.237 119.887 121.223 -0.165 0.000 2.005 29 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 29 L C 2.655 179.194 176.870 -0.552 0.000 1.072 29 L CA 1.792 56.368 54.840 -0.440 0.000 0.744 29 L CB -0.567 41.305 42.059 -0.313 0.000 0.895 29 L HN 0.519 nan 8.230 nan 0.000 0.433 30 E N 0.298 120.399 120.200 -0.166 0.000 2.058 30 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 30 E C 2.364 178.970 176.600 0.010 0.000 0.997 30 E CA 1.315 57.735 56.400 0.033 0.000 0.801 30 E CB 0.090 29.842 29.700 0.088 0.000 0.746 30 E HN 0.289 nan 8.360 nan 0.000 0.450 31 R N -0.100 120.382 120.500 -0.030 0.000 2.103 31 R HA -0.178 4.161 4.340 -0.002 0.000 0.242 31 R C 2.534 178.838 176.300 0.006 0.000 1.142 31 R CA 1.813 57.905 56.100 -0.014 0.000 0.960 31 R CB -0.376 29.910 30.300 -0.024 0.000 0.858 31 R HN 0.355 nan 8.270 nan 0.000 0.439 32 M N -0.024 119.555 119.600 -0.035 0.000 2.132 32 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 32 M C 1.417 177.804 176.300 0.146 0.000 1.065 32 M CA 1.663 57.010 55.300 0.080 0.000 1.122 32 M CB 0.015 32.545 32.600 -0.117 0.000 1.365 32 M HN 0.010 nan 8.290 nan 0.000 0.411 33 F N 0.739 120.746 119.950 0.095 0.000 2.102 33 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 33 F C 2.144 177.970 175.800 0.042 0.000 1.105 33 F CA 1.233 59.271 58.000 0.063 0.000 1.239 33 F CB -1.234 37.775 39.000 0.014 0.000 0.991 33 F HN 0.131 nan 8.300 nan 0.000 0.474 34 L N -1.005 120.327 121.223 0.182 0.000 2.044 34 L HA -0.167 4.172 4.340 -0.002 0.000 0.205 34 L C 2.308 179.146 176.870 -0.052 0.000 1.075 34 L CA 1.514 56.391 54.840 0.062 0.000 0.747 34 L CB -0.821 41.261 42.059 0.039 0.000 0.903 34 L HN 0.067 nan 8.230 nan 0.000 0.435 35 S N -0.933 114.661 115.700 -0.176 0.000 2.446 35 S HA 0.064 4.533 4.470 -0.002 0.000 0.225 35 S C 0.282 174.413 174.600 -0.783 0.000 1.016 35 S CA 0.560 58.428 58.200 -0.555 0.000 0.943 35 S CB 0.047 62.752 63.200 -0.825 0.000 0.786 35 S HN 0.220 nan 8.310 nan 0.000 0.508 36 F N 0.458 120.467 119.950 0.098 0.000 2.809 36 F HA 0.403 4.930 4.527 -0.001 0.000 0.369 36 F C -2.513 173.373 175.800 0.143 0.000 1.225 36 F CA -2.179 55.883 58.000 0.104 0.000 1.201 36 F CB 1.154 40.212 39.000 0.096 0.000 1.527 36 F HN -0.123 nan 8.300 nan 0.000 0.565 37 P HA -0.176 nan 4.420 nan 0.000 0.219 37 P C 1.818 179.232 177.300 0.191 0.000 1.146 37 P CA 1.738 64.949 63.100 0.185 0.000 0.808 37 P CB -0.033 31.730 31.700 0.104 0.000 0.779 38 T N -3.857 110.817 114.554 0.200 0.000 2.881 38 T HA -0.168 4.181 4.350 -0.002 0.000 0.270 38 T C 1.709 176.546 174.700 0.228 0.000 1.068 38 T CA 1.887 64.085 62.100 0.164 0.000 1.131 38 T CB -1.773 67.183 68.868 0.146 0.000 0.871 38 T HN 0.232 nan 8.240 nan 0.000 0.479 39 T N 0.035 114.796 114.554 0.346 0.000 2.962 39 T HA 0.047 4.396 4.350 -0.002 0.000 0.270 39 T C 1.794 176.854 174.700 0.600 0.000 1.088 39 T CA 0.568 62.968 62.100 0.499 0.000 1.127 39 T CB -0.431 68.703 68.868 0.444 0.000 0.883 39 T HN 0.442 nan 8.240 nan 0.000 0.493 40 K N 1.328 121.955 120.400 0.379 0.000 2.283 40 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 40 K C 2.602 179.256 176.600 0.091 0.000 1.048 40 K CA 1.509 57.881 56.287 0.141 0.000 0.948 40 K CB -0.477 31.996 32.500 -0.045 0.000 0.742 40 K HN 0.688 nan 8.250 nan 0.000 0.458 41 T N -1.649 112.908 114.554 0.006 0.000 3.025 41 T HA -0.151 4.198 4.350 -0.002 0.000 0.270 41 T C 1.451 175.953 174.700 -0.329 0.000 1.126 41 T CA 0.898 62.882 62.100 -0.194 0.000 1.105 41 T CB -0.309 68.385 68.868 -0.290 0.000 0.884 41 T HN 0.185 nan 8.240 nan 0.000 0.522 42 Y N -0.132 120.153 120.300 -0.026 0.000 2.482 42 Y HA 0.427 4.977 4.550 -0.001 0.000 0.270 42 Y C 0.498 176.058 175.900 -0.566 0.000 1.152 42 Y CA -0.866 57.056 58.100 -0.297 0.000 1.292 42 Y CB 0.145 38.356 38.460 -0.415 0.000 1.070 42 Y HN 0.258 nan 8.280 nan 0.000 0.528 43 F N 0.172 120.088 119.950 -0.056 0.000 2.761 43 F HA 0.343 4.869 4.527 -0.002 0.000 0.367 43 F C -1.746 173.977 175.800 -0.128 0.000 1.386 43 F CA -2.220 55.606 58.000 -0.290 0.000 1.177 43 F CB 0.474 39.042 39.000 -0.719 0.000 1.092 43 F HN -0.123 nan 8.300 nan 0.000 0.517 44 P HA -0.211 nan 4.420 nan 0.000 0.220 44 P C 1.194 178.616 177.300 0.205 0.000 1.148 44 P CA 1.715 64.896 63.100 0.135 0.000 0.803 44 P CB -0.129 31.617 31.700 0.077 0.000 0.782 45 H N -3.069 116.065 119.070 0.107 0.000 2.539 45 H HA 0.192 4.747 4.556 -0.002 0.000 0.267 45 H C 0.238 175.766 175.328 0.333 0.000 0.982 45 H CA -0.554 55.600 56.048 0.177 0.000 1.146 45 H CB -0.882 28.979 29.762 0.166 0.000 1.382 45 H HN 0.019 nan 8.280 nan 0.000 0.577 46 F N 2.039 121.838 119.950 -0.252 0.000 2.399 46 F HA 0.240 4.766 4.527 -0.001 0.000 0.328 46 F C 0.344 176.073 175.800 -0.119 0.000 1.084 46 F CA -1.794 56.077 58.000 -0.215 0.000 1.053 46 F CB 1.344 40.209 39.000 -0.226 0.000 1.209 46 F HN -0.004 nan 8.300 nan 0.000 0.502 47 D N 2.491 122.903 120.400 0.020 0.000 2.339 47 D HA 0.203 4.842 4.640 -0.002 0.000 0.241 47 D C 0.185 176.489 176.300 0.006 0.000 1.183 47 D CA 0.121 54.116 54.000 -0.008 0.000 0.859 47 D CB 0.407 41.179 40.800 -0.047 0.000 1.067 47 D HN 0.468 nan 8.370 nan 0.000 0.484 48 L N 2.719 123.935 121.223 -0.012 0.000 2.653 48 L HA 0.117 4.456 4.340 -0.002 0.000 0.231 48 L C 0.946 177.824 176.870 0.013 0.000 1.153 48 L CA -0.337 54.475 54.840 -0.046 0.000 0.933 48 L CB -0.525 41.389 42.059 -0.243 0.000 1.175 48 L HN 0.339 nan 8.230 nan 0.000 0.473 49 S N -1.824 113.890 115.700 0.023 0.000 2.584 49 S HA -0.001 4.468 4.470 -0.002 0.000 0.270 49 S C 0.080 174.731 174.600 0.086 0.000 1.346 49 S CA -0.465 57.770 58.200 0.057 0.000 1.018 49 S CB 0.457 63.685 63.200 0.045 0.000 0.899 49 S HN 0.336 nan 8.310 nan 0.000 0.542 50 H N 0.842 119.929 119.070 0.029 0.000 3.107 50 H HA 0.372 4.927 4.556 -0.002 0.000 0.301 50 H C 1.529 176.872 175.328 0.026 0.000 0.981 50 H CA 1.533 57.602 56.048 0.035 0.000 1.443 50 H CB -0.536 29.243 29.762 0.027 0.000 1.479 50 H HN 1.211 nan 8.280 nan 0.000 0.564 51 G N 3.395 111.991 108.800 -0.341 0.000 2.132 51 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.234 51 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.234 51 G C 0.345 175.189 174.900 -0.093 0.000 0.989 51 G CA 0.297 45.259 45.100 -0.230 0.000 0.676 51 G HN 0.905 nan 8.290 nan 0.000 0.522 52 S N -0.034 115.627 115.700 -0.064 0.000 2.533 52 S HA 0.600 5.069 4.470 -0.002 0.000 0.282 52 S C 1.837 176.395 174.600 -0.070 0.000 1.304 52 S CA 0.683 58.851 58.200 -0.054 0.000 1.063 52 S CB 1.168 64.344 63.200 -0.040 0.000 0.881 52 S HN 1.671 nan 8.310 nan 0.000 0.493 53 A N 4.200 126.971 122.820 -0.083 0.000 1.969 53 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 53 A C 2.168 179.682 177.584 -0.117 0.000 1.169 53 A CA 1.442 53.431 52.037 -0.080 0.000 0.635 53 A CB -0.714 18.244 19.000 -0.070 0.000 0.810 53 A HN 0.946 nan 8.150 nan 0.000 0.445 54 Q N -0.587 119.081 119.800 -0.219 0.000 2.084 54 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 54 Q C 2.048 177.859 176.000 -0.315 0.000 0.978 54 Q CA 1.792 57.312 55.803 -0.473 0.000 0.844 54 Q CB -0.172 28.068 28.738 -0.830 0.000 0.898 54 Q HN 0.488 nan 8.270 nan 0.000 0.426 55 V N 0.800 120.657 119.914 -0.095 0.000 2.379 55 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 55 V C 2.179 178.347 176.094 0.124 0.000 1.044 55 V CA 1.340 63.734 62.300 0.158 0.000 1.036 55 V CB -0.393 31.539 31.823 0.181 0.000 0.664 55 V HN 0.230 nan 8.190 nan 0.000 0.453 56 K N 0.725 121.145 120.400 0.034 0.000 2.032 56 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 56 K C 2.258 178.881 176.600 0.039 0.000 1.048 56 K CA 1.758 58.056 56.287 0.019 0.000 0.927 56 K CB -1.135 31.355 32.500 -0.016 0.000 0.712 56 K HN 0.528 nan 8.250 nan 0.000 0.441 57 G N 0.020 108.841 108.800 0.035 0.000 2.440 57 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 57 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 57 G C 1.572 176.551 174.900 0.132 0.000 1.154 57 G CA 1.358 46.492 45.100 0.056 0.000 0.767 57 G HN 0.417 nan 8.290 nan 0.000 0.552 58 H N 0.552 119.700 119.070 0.130 0.000 2.363 58 H HA 0.066 4.621 4.556 -0.002 0.000 0.301 58 H C 2.717 178.150 175.328 0.176 0.000 1.074 58 H CA 1.719 57.913 56.048 0.244 0.000 1.354 58 H CB -0.520 29.532 29.762 0.483 0.000 1.397 58 H HN 0.230 nan 8.280 nan 0.000 0.516 59 G N 0.675 109.525 108.800 0.084 0.000 2.442 59 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 59 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 59 G C 1.731 176.632 174.900 0.001 0.000 1.141 59 G CA 0.757 45.870 45.100 0.023 0.000 0.763 59 G HN 0.360 nan 8.290 nan 0.000 0.554 60 K N 0.703 121.109 120.400 0.010 0.000 2.026 60 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 60 K C 2.518 179.126 176.600 0.014 0.000 1.048 60 K CA 1.233 57.529 56.287 0.014 0.000 0.929 60 K CB -0.212 32.296 32.500 0.014 0.000 0.713 60 K HN 0.245 nan 8.250 nan 0.000 0.439 61 K N 0.296 120.686 120.400 -0.016 0.000 2.063 61 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 61 K C 2.112 178.693 176.600 -0.032 0.000 1.048 61 K CA 1.446 57.722 56.287 -0.017 0.000 0.928 61 K CB -0.165 32.329 32.500 -0.010 0.000 0.713 61 K HN -0.019 nan 8.250 nan 0.000 0.442 62 V N 1.514 121.365 119.914 -0.106 0.000 2.343 62 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 62 V C 2.418 178.551 176.094 0.065 0.000 1.051 62 V CA 2.022 64.300 62.300 -0.035 0.000 1.036 62 V CB -0.691 31.092 31.823 -0.067 0.000 0.654 62 V HN 0.366 nan 8.190 nan 0.000 0.451 63 A N -0.106 122.782 122.820 0.113 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 63 A C 1.978 179.706 177.584 0.239 0.000 1.181 63 A CA 2.017 54.210 52.037 0.260 0.000 0.623 63 A CB -0.651 18.478 19.000 0.215 0.000 0.818 63 A HN 0.527 nan 8.150 nan 0.000 0.443 64 D N 0.136 120.618 120.400 0.137 0.000 2.123 64 D HA -0.081 4.558 4.640 -0.002 0.000 0.196 64 D C 2.189 178.540 176.300 0.085 0.000 0.992 64 D CA 1.610 55.678 54.000 0.113 0.000 0.833 64 D CB -0.411 40.436 40.800 0.078 0.000 0.954 64 D HN 0.433 nan 8.370 nan 0.000 0.455 65 A N 0.277 123.134 122.820 0.061 0.000 1.930 65 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 65 A C 2.349 179.923 177.584 -0.016 0.000 1.175 65 A CA 0.749 52.806 52.037 0.033 0.000 0.627 65 A CB -0.584 18.439 19.000 0.038 0.000 0.815 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 L N -0.939 120.252 121.223 -0.054 0.000 2.109 66 L HA -0.116 4.224 4.340 -0.002 0.000 0.207 66 L C 2.716 179.347 176.870 -0.398 0.000 1.086 66 L CA 1.620 56.313 54.840 -0.246 0.000 0.760 66 L CB -0.844 40.989 42.059 -0.378 0.000 0.910 66 L HN 0.321 nan 8.230 nan 0.000 0.437 67 T N -0.600 113.840 114.554 -0.191 0.000 2.759 67 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 67 T C 1.646 176.320 174.700 -0.043 0.000 1.042 67 T CA 1.836 63.899 62.100 -0.062 0.000 1.140 67 T CB -0.319 68.730 68.868 0.301 0.000 0.864 67 T HN 0.300 nan 8.240 nan 0.000 0.455 68 N N 1.058 119.768 118.700 0.016 0.000 2.188 68 N HA 0.015 4.754 4.740 -0.002 0.000 0.184 68 N C 1.870 177.444 175.510 0.107 0.000 1.018 68 N CA 1.138 54.240 53.050 0.087 0.000 0.858 68 N CB -0.307 38.247 38.487 0.110 0.000 0.989 68 N HN 0.341 nan 8.380 nan 0.000 0.426 69 A N -0.214 122.634 122.820 0.046 0.000 1.930 69 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 69 A C 2.288 179.937 177.584 0.108 0.000 1.175 69 A CA 1.250 53.346 52.037 0.099 0.000 0.627 69 A CB -0.688 18.350 19.000 0.063 0.000 0.815 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 V N -0.086 119.806 119.914 -0.035 0.000 2.307 70 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 70 V C 3.034 179.056 176.094 -0.120 0.000 1.045 70 V CA 1.823 64.014 62.300 -0.181 0.000 1.024 70 V CB -1.230 30.364 31.823 -0.381 0.000 0.651 70 V HN 0.588 nan 8.190 nan 0.000 0.449 71 A N -1.252 121.492 122.820 -0.127 0.000 2.024 71 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 71 A C 1.624 178.921 177.584 -0.478 0.000 1.164 71 A CA 1.561 53.446 52.037 -0.255 0.000 0.643 71 A CB -0.488 18.371 19.000 -0.236 0.000 0.806 71 A HN 0.724 nan 8.150 nan 0.000 0.451 72 H N -1.584 117.487 119.070 0.002 0.000 2.505 72 H HA 0.215 4.770 4.556 -0.002 0.000 0.260 72 H C 1.260 176.599 175.328 0.020 0.000 1.168 72 H CA 0.058 56.112 56.048 0.009 0.000 0.945 72 H CB 0.210 29.977 29.762 0.009 0.000 1.800 72 H HN 0.202 nan 8.280 nan 0.000 0.586 73 V N 0.729 120.679 119.914 0.059 0.000 2.453 73 V HA -0.230 3.889 4.120 -0.002 0.000 0.252 73 V C 1.345 177.481 176.094 0.071 0.000 1.068 73 V CA 2.128 64.470 62.300 0.071 0.000 1.070 73 V CB 0.079 31.906 31.823 0.008 0.000 0.664 73 V HN 0.471 nan 8.190 nan 0.000 0.461 74 D N -0.919 119.517 120.400 0.060 0.000 2.340 74 D HA 0.028 4.667 4.640 -0.002 0.000 0.220 74 D C 0.417 176.752 176.300 0.058 0.000 1.039 74 D CA 0.662 54.693 54.000 0.051 0.000 0.866 74 D CB 0.380 41.203 40.800 0.037 0.000 0.913 74 D HN 0.548 nan 8.370 nan 0.000 0.523 75 D N -0.106 120.343 120.400 0.082 0.000 3.078 75 D HA 0.132 4.771 4.640 -0.002 0.000 0.363 75 D C 1.362 177.687 176.300 0.042 0.000 1.391 75 D CA -0.106 53.926 54.000 0.053 0.000 0.754 75 D CB 0.108 40.940 40.800 0.054 0.000 1.238 75 D HN -0.201 nan 8.370 nan 0.000 0.500 76 M N 0.073 119.699 119.600 0.044 0.000 2.108 76 M HA -0.018 4.461 4.480 -0.002 0.000 0.261 76 M C -0.820 175.470 176.300 -0.017 0.000 1.066 76 M CA 1.638 56.953 55.300 0.024 0.000 1.107 76 M CB -1.035 31.576 32.600 0.017 0.000 1.356 76 M HN 0.137 nan 8.290 nan 0.000 0.406 77 P HA -0.126 nan 4.420 nan 0.000 0.216 77 P C 0.749 178.030 177.300 -0.032 0.000 1.150 77 P CA 1.292 64.372 63.100 -0.034 0.000 0.837 77 P CB -0.238 31.445 31.700 -0.029 0.000 0.786 78 N N -0.591 118.089 118.700 -0.033 0.000 2.251 78 N HA -0.012 4.727 4.740 -0.002 0.000 0.181 78 N C 1.756 177.222 175.510 -0.074 0.000 1.019 78 N CA 1.252 54.273 53.050 -0.047 0.000 0.862 78 N CB -0.805 37.654 38.487 -0.047 0.000 0.992 78 N HN 0.039 nan 8.380 nan 0.000 0.429 79 A N 1.000 123.762 122.820 -0.097 0.000 2.070 79 A HA 0.005 4.324 4.320 -0.002 0.000 0.220 79 A C 1.965 179.514 177.584 -0.059 0.000 1.159 79 A CA 0.898 52.852 52.037 -0.139 0.000 0.656 79 A CB -0.373 18.540 19.000 -0.145 0.000 0.800 79 A HN 0.210 nan 8.150 nan 0.000 0.453 80 L N -1.491 119.709 121.223 -0.038 0.000 2.693 80 L HA 0.102 4.441 4.340 -0.002 0.000 0.235 80 L C 2.198 179.060 176.870 -0.012 0.000 1.127 80 L CA 0.131 54.957 54.840 -0.024 0.000 0.914 80 L CB -0.023 42.010 42.059 -0.043 0.000 1.193 80 L HN 0.280 nan 8.230 nan 0.000 0.502 81 S N 1.169 116.860 115.700 -0.015 0.000 2.393 81 S HA -0.365 4.104 4.470 -0.002 0.000 0.235 81 S C 2.204 176.818 174.600 0.024 0.000 1.061 81 S CA 2.244 60.444 58.200 -0.000 0.000 1.129 81 S CB -0.072 63.126 63.200 -0.004 0.000 1.011 81 S HN 0.586 nan 8.310 nan 0.000 0.436 82 A N 0.229 123.067 122.820 0.030 0.000 1.902 82 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 82 A C 2.083 179.715 177.584 0.080 0.000 1.181 82 A CA 1.509 53.576 52.037 0.049 0.000 0.623 82 A CB -0.625 18.400 19.000 0.042 0.000 0.818 82 A HN 0.459 nan 8.150 nan 0.000 0.443 83 L N -0.579 120.700 121.223 0.093 0.000 2.156 83 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 83 L C 2.697 179.702 176.870 0.224 0.000 1.095 83 L CA 2.037 56.985 54.840 0.179 0.000 0.770 83 L CB -0.580 41.559 42.059 0.133 0.000 0.914 83 L HN 0.385 nan 8.230 nan 0.000 0.439 84 S N -1.077 114.681 115.700 0.097 0.000 2.383 84 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 84 S C 1.686 176.308 174.600 0.036 0.000 1.026 84 S CA 1.409 59.642 58.200 0.055 0.000 0.981 84 S CB -0.208 62.991 63.200 -0.002 0.000 0.818 84 S HN 0.493 nan 8.310 nan 0.000 0.472 85 D N 0.948 121.369 120.400 0.035 0.000 2.123 85 D HA -0.047 4.592 4.640 -0.002 0.000 0.200 85 D C 1.983 178.276 176.300 -0.012 0.000 0.976 85 D CA 0.853 54.863 54.000 0.016 0.000 0.831 85 D CB -0.470 40.416 40.800 0.143 0.000 0.974 85 D HN 0.361 nan 8.370 nan 0.000 0.469 86 L N 0.761 122.012 121.223 0.048 0.000 1.989 86 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 86 L C 2.178 178.988 176.870 -0.100 0.000 1.071 86 L CA 1.941 56.778 54.840 -0.006 0.000 0.749 86 L CB -0.471 41.592 42.059 0.006 0.000 0.890 86 L HN 0.017 nan 8.230 nan 0.000 0.431 87 H N -0.659 118.406 119.070 -0.009 0.000 2.321 87 H HA -0.019 4.536 4.556 -0.001 0.000 0.300 87 H C 2.172 177.366 175.328 -0.223 0.000 1.087 87 H CA 1.626 57.694 56.048 0.034 0.000 1.319 87 H CB -0.449 29.471 29.762 0.264 0.000 1.379 87 H HN 0.528 nan 8.280 nan 0.000 0.501 88 A N 0.051 122.662 122.820 -0.347 0.000 1.898 88 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 88 A C 1.599 178.740 177.584 -0.738 0.000 1.181 88 A CA 1.888 53.377 52.037 -0.913 0.000 0.620 88 A CB -0.488 18.020 19.000 -0.821 0.000 0.819 88 A HN 0.591 nan 8.150 nan 0.000 0.442 89 H N -2.270 116.683 119.070 -0.193 0.000 2.557 89 H HA 0.204 4.759 4.556 -0.002 0.000 0.281 89 H C 2.002 177.260 175.328 -0.117 0.000 0.990 89 H CA 1.005 56.971 56.048 -0.137 0.000 1.278 89 H CB 0.441 30.154 29.762 -0.082 0.000 1.451 89 H HN 0.412 nan 8.280 nan 0.000 0.516 90 K N 0.873 121.251 120.400 -0.036 0.000 2.267 90 K HA 0.090 4.409 4.320 -0.002 0.000 0.213 90 K C 1.755 178.300 176.600 -0.092 0.000 1.060 90 K CA 0.198 56.453 56.287 -0.052 0.000 0.935 90 K CB 0.215 32.685 32.500 -0.049 0.000 1.096 90 K HN 0.092 nan 8.250 nan 0.000 0.468 91 L N 1.032 122.171 121.223 -0.140 0.000 2.017 91 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 91 L C 0.663 177.494 176.870 -0.065 0.000 1.073 91 L CA 1.093 55.848 54.840 -0.142 0.000 0.745 91 L CB -0.493 41.403 42.059 -0.272 0.000 0.894 91 L HN 0.309 nan 8.230 nan 0.000 0.432 92 R N -0.482 119.962 120.500 -0.094 0.000 3.333 92 R HA -0.138 4.201 4.340 -0.002 0.000 0.256 92 R C -0.635 175.746 176.300 0.136 0.000 1.010 92 R CA -0.182 55.873 56.100 -0.075 0.000 0.680 92 R CB -2.039 28.216 30.300 -0.075 0.000 1.102 92 R HN 0.101 nan 8.270 nan 0.000 0.440 93 V N 1.258 121.258 119.914 0.143 0.000 2.529 93 V HA -0.027 4.092 4.120 -0.002 0.000 0.292 93 V C 1.244 177.486 176.094 0.246 0.000 1.028 93 V CA 0.016 62.249 62.300 -0.112 0.000 1.074 93 V CB 1.032 32.654 31.823 -0.335 0.000 0.958 93 V HN 0.234 nan 8.190 nan 0.000 0.481 94 D N 6.645 127.164 120.400 0.199 0.000 2.488 94 D HA 0.031 4.670 4.640 -0.002 0.000 0.238 94 D C -1.528 174.880 176.300 0.180 0.000 1.138 94 D CA -1.183 52.961 54.000 0.238 0.000 0.873 94 D CB 1.873 42.807 40.800 0.225 0.000 1.183 94 D HN 0.260 nan 8.370 nan 0.000 0.458 95 P HA -0.186 nan 4.420 nan 0.000 0.217 95 P C 1.516 178.897 177.300 0.134 0.000 1.148 95 P CA 1.119 64.248 63.100 0.048 0.000 0.828 95 P CB 0.021 31.611 31.700 -0.182 0.000 0.783 96 V N -2.542 117.411 119.914 0.065 0.000 2.720 96 V HA -0.243 3.876 4.120 -0.002 0.000 0.256 96 V C 1.511 177.605 176.094 -0.001 0.000 1.082 96 V CA 2.102 64.417 62.300 0.025 0.000 1.101 96 V CB -1.924 29.903 31.823 0.007 0.000 0.693 96 V HN 0.037 nan 8.190 nan 0.000 0.479 97 N N 0.411 119.104 118.700 -0.011 0.000 2.381 97 N HA 0.047 4.786 4.740 -0.002 0.000 0.182 97 N C 1.384 176.759 175.510 -0.226 0.000 1.025 97 N CA 1.505 54.470 53.050 -0.141 0.000 0.888 97 N CB -0.458 37.908 38.487 -0.201 0.000 0.965 97 N HN 0.586 nan 8.380 nan 0.000 0.438 98 F N 1.372 121.251 119.950 -0.119 0.000 2.186 98 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 98 F C 2.281 178.019 175.800 -0.104 0.000 1.090 98 F CA 0.897 58.824 58.000 -0.122 0.000 1.307 98 F CB -0.175 38.727 39.000 -0.162 0.000 1.019 98 F HN 0.068 nan 8.300 nan 0.000 0.489 99 K N 0.958 121.388 120.400 0.050 0.000 2.097 99 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 99 K C 1.706 178.268 176.600 -0.062 0.000 1.050 99 K CA 1.569 57.852 56.287 -0.007 0.000 0.938 99 K CB -0.641 31.843 32.500 -0.028 0.000 0.718 99 K HN 0.295 nan 8.250 nan 0.000 0.442 100 L N 0.349 121.468 121.223 -0.173 0.000 2.056 100 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 100 L C 2.528 179.336 176.870 -0.104 0.000 1.078 100 L CA 0.577 55.219 54.840 -0.329 0.000 0.749 100 L CB -0.510 41.212 42.059 -0.562 0.000 0.901 100 L HN 0.231 nan 8.230 nan 0.000 0.433 101 L N -0.732 120.441 121.223 -0.083 0.000 2.072 101 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 101 L C 2.588 179.466 176.870 0.014 0.000 1.079 101 L CA 1.569 56.383 54.840 -0.043 0.000 0.752 101 L CB -0.447 41.558 42.059 -0.090 0.000 0.906 101 L HN 0.039 nan 8.230 nan 0.000 0.436 102 S N -0.914 114.806 115.700 0.033 0.000 2.359 102 S HA -0.332 4.138 4.470 -0.002 0.000 0.223 102 S C 1.966 176.626 174.600 0.099 0.000 1.039 102 S CA 1.734 59.976 58.200 0.070 0.000 1.042 102 S CB -0.703 62.539 63.200 0.070 0.000 0.915 102 S HN 0.779 nan 8.310 nan 0.000 0.439 103 H N 0.463 119.554 119.070 0.034 0.000 2.319 103 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 103 H C 2.096 177.469 175.328 0.076 0.000 1.092 103 H CA 1.911 57.999 56.048 0.067 0.000 1.302 103 H CB -0.720 29.080 29.762 0.064 0.000 1.373 103 H HN 0.401 nan 8.280 nan 0.000 0.497 104 C N -0.104 119.170 119.300 -0.044 0.000 2.432 104 C HA -0.011 4.448 4.460 -0.002 0.000 0.282 104 C C 2.715 177.648 174.990 -0.095 0.000 1.388 104 C CA 0.398 59.361 59.018 -0.091 0.000 1.777 104 C CB -1.104 26.655 27.740 0.032 0.000 1.882 104 C HN 0.538 nan 8.230 nan 0.000 0.520 105 L N 0.310 121.514 121.223 -0.033 0.000 2.072 105 L HA 0.043 4.382 4.340 -0.002 0.000 0.205 105 L C 2.299 179.159 176.870 -0.017 0.000 1.079 105 L CA 1.601 56.456 54.840 0.025 0.000 0.752 105 L CB -0.873 41.249 42.059 0.106 0.000 0.906 105 L HN 0.286 nan 8.230 nan 0.000 0.436 106 L N -1.917 119.282 121.223 -0.039 0.000 2.046 106 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 106 L C 2.407 179.066 176.870 -0.351 0.000 1.077 106 L CA 0.860 55.646 54.840 -0.091 0.000 0.747 106 L CB -0.498 41.582 42.059 0.035 0.000 0.896 106 L HN 0.077 nan 8.230 nan 0.000 0.432 107 V N -0.485 119.225 119.914 -0.341 0.000 2.343 107 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 107 V C 2.553 178.449 176.094 -0.330 0.000 1.051 107 V CA 2.300 64.386 62.300 -0.357 0.000 1.036 107 V CB -0.694 30.941 31.823 -0.312 0.000 0.654 107 V HN 0.493 nan 8.190 nan 0.000 0.451 108 T N 0.596 115.007 114.554 -0.238 0.000 2.684 108 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 108 T C 1.883 176.435 174.700 -0.248 0.000 1.036 108 T CA 1.666 63.658 62.100 -0.180 0.000 1.148 108 T CB -0.321 68.488 68.868 -0.097 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.436 109 L N 0.736 121.781 121.223 -0.296 0.000 2.056 109 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 109 L C 3.113 179.670 176.870 -0.521 0.000 1.078 109 L CA 1.159 55.811 54.840 -0.313 0.000 0.749 109 L CB -0.764 41.222 42.059 -0.123 0.000 0.901 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 A N 0.229 122.476 122.820 -0.954 0.000 1.908 110 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 110 A C 2.460 179.745 177.584 -0.499 0.000 1.181 110 A CA 1.834 53.212 52.037 -1.099 0.000 0.627 110 A CB -0.657 17.639 19.000 -1.173 0.000 0.818 110 A HN 0.412 nan 8.150 nan 0.000 0.445 111 A N -2.213 120.345 122.820 -0.437 0.000 2.119 111 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 111 A C 1.879 179.148 177.584 -0.526 0.000 1.153 111 A CA 1.307 53.089 52.037 -0.424 0.000 0.692 111 A CB -0.545 18.182 19.000 -0.455 0.000 0.799 111 A HN 0.694 nan 8.150 nan 0.000 0.458 112 H N -1.692 117.151 119.070 -0.377 0.000 2.855 112 H HA 0.315 4.870 4.556 -0.002 0.000 0.259 112 H C -0.139 175.062 175.328 -0.212 0.000 0.972 112 H CA 0.329 56.158 56.048 -0.364 0.000 1.213 112 H CB 0.505 29.828 29.762 -0.731 0.000 1.451 112 H HN 0.320 nan 8.280 nan 0.000 0.484 113 L N 2.980 124.167 121.223 -0.060 0.000 2.732 113 L HA 0.224 4.563 4.340 -0.002 0.000 0.246 113 L C -1.783 175.117 176.870 0.049 0.000 1.407 113 L CA -1.337 53.513 54.840 0.016 0.000 0.861 113 L CB 1.340 43.440 42.059 0.069 0.000 1.161 113 L HN -0.069 nan 8.230 nan 0.000 0.510 114 P HA -0.207 nan 4.420 nan 0.000 0.215 114 P C 1.462 178.806 177.300 0.073 0.000 1.153 114 P CA 1.528 64.650 63.100 0.037 0.000 0.853 114 P CB 0.502 32.197 31.700 -0.009 0.000 0.788 115 A N 0.577 123.427 122.820 0.051 0.000 1.968 115 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 115 A C 2.065 179.687 177.584 0.064 0.000 1.169 115 A CA 1.262 53.328 52.037 0.048 0.000 0.638 115 A CB -0.690 18.328 19.000 0.030 0.000 0.812 115 A HN 0.197 nan 8.150 nan 0.000 0.446 116 E N -1.193 119.060 120.200 0.088 0.000 2.276 116 E HA 0.010 4.360 4.350 -0.002 0.000 0.193 116 E C 0.166 176.844 176.600 0.129 0.000 0.983 116 E CA -0.060 56.396 56.400 0.094 0.000 0.861 116 E CB -0.436 29.321 29.700 0.094 0.000 0.817 116 E HN 0.513 nan 8.360 nan 0.000 0.485 117 F N 4.466 124.422 119.950 0.009 0.000 2.626 117 F HA 0.020 4.547 4.527 -0.001 0.000 0.374 117 F C 0.636 176.459 175.800 0.037 0.000 1.184 117 F CA -0.183 57.825 58.000 0.012 0.000 1.339 117 F CB -0.538 38.446 39.000 -0.028 0.000 1.730 117 F HN -0.203 nan 8.300 nan 0.000 0.650 118 T N 0.422 114.906 114.554 -0.116 0.000 2.849 118 T HA 0.280 4.629 4.350 -0.002 0.000 0.284 118 T C -1.515 173.081 174.700 -0.173 0.000 1.004 118 T CA -1.711 60.335 62.100 -0.090 0.000 1.021 118 T CB 1.475 70.318 68.868 -0.043 0.000 1.013 118 T HN 0.068 nan 8.240 nan 0.000 0.527 119 P HA -0.079 nan 4.420 nan 0.000 0.215 119 P C 1.671 178.903 177.300 -0.114 0.000 1.157 119 P CA 1.756 64.800 63.100 -0.094 0.000 0.874 119 P CB -0.317 31.348 31.700 -0.058 0.000 0.790 120 A N -0.856 121.913 122.820 -0.086 0.000 1.902 120 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 120 A C 2.360 179.901 177.584 -0.072 0.000 1.181 120 A CA 1.781 53.777 52.037 -0.067 0.000 0.623 120 A CB -1.641 17.332 19.000 -0.045 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.545 119.309 119.914 -0.100 0.000 2.358 121 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 121 V C 2.403 178.412 176.094 -0.141 0.000 1.047 121 V CA 2.251 64.491 62.300 -0.101 0.000 1.035 121 V CB -1.013 30.753 31.823 -0.094 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.262 119.037 119.070 -0.490 0.000 2.289 122 H HA -0.222 4.333 4.556 -0.001 0.000 0.296 122 H C 2.260 177.497 175.328 -0.151 0.000 1.091 122 H CA 1.631 57.346 56.048 -0.555 0.000 1.274 122 H CB 0.037 29.394 29.762 -0.674 0.000 1.364 122 H HN 0.412 nan 8.280 nan 0.000 0.490 123 A N 0.033 122.837 122.820 -0.026 0.000 1.908 123 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 123 A C 2.593 180.203 177.584 0.043 0.000 1.181 123 A CA 1.928 53.946 52.037 -0.033 0.000 0.627 123 A CB -0.783 18.172 19.000 -0.074 0.000 0.818 123 A HN 0.509 nan 8.150 nan 0.000 0.445 124 S N -0.336 115.389 115.700 0.042 0.000 2.368 124 S HA -0.025 4.445 4.470 -0.002 0.000 0.224 124 S C 1.813 176.499 174.600 0.142 0.000 1.029 124 S CA 1.276 59.516 58.200 0.067 0.000 0.988 124 S CB -0.396 62.820 63.200 0.027 0.000 0.838 124 S HN 0.501 nan 8.310 nan 0.000 0.462 125 L N 1.014 122.341 121.223 0.172 0.000 2.093 125 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 125 L C 2.306 179.359 176.870 0.304 0.000 1.085 125 L CA 1.298 56.306 54.840 0.280 0.000 0.755 125 L CB -0.449 41.792 42.059 0.303 0.000 0.904 125 L HN 0.272 nan 8.230 nan 0.000 0.435 126 D N 0.041 120.591 120.400 0.251 0.000 2.123 126 D HA -0.157 4.482 4.640 -0.002 0.000 0.200 126 D C 2.171 178.558 176.300 0.144 0.000 0.976 126 D CA 1.190 55.318 54.000 0.213 0.000 0.831 126 D CB 0.221 41.159 40.800 0.231 0.000 0.974 126 D HN 0.069 nan 8.370 nan 0.000 0.469 127 K N -0.694 119.785 120.400 0.131 0.000 2.057 127 K HA -0.120 4.200 4.320 -0.002 0.000 0.207 127 K C 2.036 178.705 176.600 0.115 0.000 1.049 127 K CA 0.941 57.284 56.287 0.094 0.000 0.931 127 K CB -0.341 32.206 32.500 0.078 0.000 0.714 127 K HN 0.179 nan 8.250 nan 0.000 0.440 128 F N 2.011 121.972 119.950 0.018 0.000 2.069 128 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 128 F C 1.745 177.539 175.800 -0.009 0.000 1.113 128 F CA 1.457 59.457 58.000 -0.001 0.000 1.214 128 F CB -0.394 38.608 39.000 0.002 0.000 0.978 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N 0.047 121.186 121.223 -0.141 0.000 2.131 129 L HA -0.184 4.156 4.340 -0.002 0.000 0.210 129 L C 2.759 179.521 176.870 -0.181 0.000 1.092 129 L CA 1.052 55.753 54.840 -0.232 0.000 0.759 129 L CB -1.215 40.842 42.059 -0.004 0.000 0.903 129 L HN 0.308 nan 8.230 nan 0.000 0.435 130 A N -0.806 121.956 122.820 -0.096 0.000 1.930 130 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 130 A C 2.529 180.027 177.584 -0.142 0.000 1.175 130 A CA 1.929 53.915 52.037 -0.085 0.000 0.627 130 A CB -0.486 18.492 19.000 -0.036 0.000 0.815 130 A HN 0.338 nan 8.150 nan 0.000 0.443 131 S N -0.478 115.123 115.700 -0.164 0.000 2.355 131 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 131 S C 1.929 176.378 174.600 -0.251 0.000 1.031 131 S CA 1.377 59.473 58.200 -0.173 0.000 0.993 131 S CB -0.416 62.709 63.200 -0.126 0.000 0.859 131 S HN 0.337 nan 8.310 nan 0.000 0.453 132 V N 1.694 121.380 119.914 -0.380 0.000 2.287 132 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 132 V C 2.426 178.339 176.094 -0.301 0.000 1.053 132 V CA 1.985 64.060 62.300 -0.374 0.000 1.027 132 V CB -0.935 30.587 31.823 -0.502 0.000 0.646 132 V HN 0.425 nan 8.190 nan 0.000 0.447 133 S N -0.479 115.056 115.700 -0.275 0.000 2.368 133 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 133 S C 2.075 176.401 174.600 -0.457 0.000 1.030 133 S CA 1.962 59.954 58.200 -0.348 0.000 0.999 133 S CB -0.465 62.634 63.200 -0.168 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 2.160 116.527 114.554 -0.311 0.000 2.708 134 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 134 T C 1.951 176.490 174.700 -0.269 0.000 1.037 134 T CA 1.288 63.225 62.100 -0.271 0.000 1.146 134 T CB -0.448 68.314 68.868 -0.177 0.000 0.865 134 T HN 0.175 nan 8.240 nan 0.000 0.435 135 V N 1.615 121.387 119.914 -0.238 0.000 2.261 135 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 135 V C 2.476 178.438 176.094 -0.220 0.000 1.047 135 V CA 1.517 63.705 62.300 -0.188 0.000 1.015 135 V CB -0.668 31.064 31.823 -0.152 0.000 0.642 135 V HN 0.460 nan 8.190 nan 0.000 0.446 136 L N -0.452 120.580 121.223 -0.318 0.000 2.349 136 L HA -0.149 4.191 4.340 -0.002 0.000 0.220 136 L C 2.048 178.678 176.870 -0.400 0.000 1.130 136 L CA 1.509 56.129 54.840 -0.366 0.000 0.791 136 L CB -0.515 41.246 42.059 -0.497 0.000 0.918 136 L HN 0.363 nan 8.230 nan 0.000 0.444 137 T N -2.147 112.097 114.554 -0.517 0.000 3.040 137 T HA 0.027 4.376 4.350 -0.002 0.000 0.266 137 T C 1.741 176.281 174.700 -0.267 0.000 1.005 137 T CA 0.631 62.347 62.100 -0.640 0.000 0.906 137 T CB 0.291 68.604 68.868 -0.925 0.000 1.082 137 T HN 0.428 nan 8.240 nan 0.000 0.531 138 S N 1.479 117.089 115.700 -0.149 0.000 2.423 138 S HA -0.003 4.466 4.470 -0.002 0.000 0.231 138 S C 1.409 176.015 174.600 0.010 0.000 1.014 138 S CA 0.748 58.903 58.200 -0.075 0.000 0.965 138 S CB -0.266 62.890 63.200 -0.073 0.000 0.785 138 S HN 0.387 nan 8.310 nan 0.000 0.495 139 K N -0.214 120.223 120.400 0.062 0.000 2.498 139 K HA 0.334 4.653 4.320 -0.002 0.000 0.207 139 K C 0.331 176.974 176.600 0.071 0.000 1.033 139 K CA -0.250 56.070 56.287 0.054 0.000 1.138 139 K CB -0.030 32.474 32.500 0.007 0.000 0.860 139 K HN 0.382 nan 8.250 nan 0.000 0.490 140 Y N 1.812 122.057 120.300 -0.092 0.000 2.224 140 Y HA -0.204 4.345 4.550 -0.001 0.000 0.289 140 Y C 1.165 177.057 175.900 -0.012 0.000 1.146 140 Y CA 0.759 58.819 58.100 -0.068 0.000 1.182 140 Y CB 0.345 38.768 38.460 -0.062 0.000 0.983 140 Y HN 0.143 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.350 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535