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 1pdo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIAIVIGTHG WAAEQLLKTA EMLLGEQENV GWIDFVPGEN AETLIEKYNA DATA SEQUENCE QLAKLDTTKG VLFLVDTWGG SPFNAASRIV VDKEHYEVIA GVNIPMLVET DATA SEQUENCE LMARDDDPSF DELVALAVET GREGVKALK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 1.783 122.352 120.570 -0.000 0.000 2.588 3 I HA 0.482 4.649 4.170 -0.006 0.000 0.283 3 I C 1.266 177.365 176.117 -0.030 0.000 1.119 3 I CA -0.327 60.978 61.300 0.009 0.000 1.419 3 I CB 0.731 38.769 38.000 0.062 0.000 1.394 3 I HN 0.950 nan 8.210 nan 0.000 0.562 4 A N 7.876 130.653 122.820 -0.071 0.000 2.388 4 A HA 0.640 4.956 4.320 -0.006 0.000 0.257 4 A C -0.303 177.189 177.584 -0.152 0.000 1.095 4 A CA -0.173 51.793 52.037 -0.118 0.000 0.791 4 A CB 0.220 19.116 19.000 -0.173 0.000 1.029 4 A HN 0.654 nan 8.150 nan 0.000 0.489 5 I N 2.209 122.699 120.570 -0.133 0.000 2.498 5 I HA 0.390 4.557 4.170 -0.006 0.000 0.290 5 I C -0.992 175.045 176.117 -0.133 0.000 1.032 5 I CA -0.702 60.518 61.300 -0.132 0.000 1.073 5 I CB 2.140 40.108 38.000 -0.053 0.000 1.251 5 I HN 0.300 nan 8.210 nan 0.000 0.426 6 V N 7.114 126.906 119.914 -0.203 0.000 2.487 6 V HA 0.499 4.615 4.120 -0.006 0.000 0.298 6 V C -0.162 175.993 176.094 0.101 0.000 1.028 6 V CA -0.488 61.762 62.300 -0.084 0.000 0.860 6 V CB 2.182 33.839 31.823 -0.276 0.000 0.991 6 V HN 0.463 nan 8.190 nan 0.000 0.427 7 I N 3.639 124.344 120.570 0.225 0.000 2.377 7 I HA 0.776 4.943 4.170 -0.006 0.000 0.293 7 I C 0.592 176.911 176.117 0.336 0.000 0.987 7 I CA -0.273 61.179 61.300 0.252 0.000 1.185 7 I CB 1.922 40.041 38.000 0.200 0.000 1.341 7 I HN 0.729 nan 8.210 nan 0.000 0.455 8 G N 3.140 112.132 108.800 0.320 0.000 2.687 8 G HA2 0.692 4.649 3.960 -0.006 0.000 0.301 8 G HA3 0.692 4.649 3.960 -0.006 0.000 0.301 8 G C -0.841 174.163 174.900 0.173 0.000 1.416 8 G CA -0.406 44.856 45.100 0.269 0.000 1.005 8 G HN 0.620 nan 8.290 nan 0.000 0.509 9 T N -0.968 113.655 114.554 0.115 0.000 2.864 9 T HA 0.577 4.924 4.350 -0.006 0.000 0.299 9 T C -0.483 174.267 174.700 0.082 0.000 1.166 9 T CA -0.841 61.330 62.100 0.119 0.000 1.007 9 T CB 1.398 70.349 68.868 0.138 0.000 1.219 9 T HN 0.513 nan 8.240 nan 0.000 0.506 10 H N 0.129 119.266 119.070 0.112 0.000 2.771 10 H HA 0.523 5.075 4.556 -0.005 0.000 0.364 10 H C 1.536 176.787 175.328 -0.127 0.000 1.133 10 H CA 1.740 57.862 56.048 0.123 0.000 1.423 10 H CB -0.041 29.792 29.762 0.117 0.000 1.425 10 H HN 1.281 nan 8.280 nan 0.000 0.606 11 G N 1.029 109.618 108.800 -0.352 0.000 2.539 11 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.256 11 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.256 11 G C -0.005 174.420 174.900 -0.791 0.000 1.233 11 G CA 0.104 44.701 45.100 -0.839 0.000 0.936 11 G HN 0.712 nan 8.290 nan 0.000 0.571 12 W N 0.779 122.114 121.300 0.059 0.000 2.506 12 W HA 0.564 5.221 4.660 -0.005 0.000 0.394 12 W C 1.598 178.091 176.519 -0.043 0.000 0.920 12 W CA 0.191 57.549 57.345 0.022 0.000 2.221 12 W CB -0.135 29.328 29.460 0.006 0.000 1.197 12 W HN 0.863 nan 8.180 nan 0.000 0.627 13 A N 0.672 123.565 122.820 0.121 0.000 2.016 13 A HA 0.162 4.479 4.320 -0.006 0.000 0.217 13 A C 2.215 179.783 177.584 -0.026 0.000 1.162 13 A CA 1.627 53.698 52.037 0.057 0.000 0.662 13 A CB -0.381 18.665 19.000 0.075 0.000 0.812 13 A HN 0.114 nan 8.150 nan 0.000 0.450 14 A N 0.379 123.186 122.820 -0.021 0.000 1.892 14 A HA -0.254 4.062 4.320 -0.006 0.000 0.218 14 A C 2.018 179.428 177.584 -0.291 0.000 1.188 14 A CA 1.952 53.966 52.037 -0.040 0.000 0.631 14 A CB -0.613 18.466 19.000 0.132 0.000 0.822 14 A HN 0.688 nan 8.150 nan 0.000 0.447 15 E N -0.907 118.876 120.200 -0.695 0.000 2.085 15 E HA -0.258 4.089 4.350 -0.006 0.000 0.194 15 E C 2.022 178.315 176.600 -0.513 0.000 0.994 15 E CA 1.374 57.066 56.400 -1.181 0.000 0.801 15 E CB -0.127 28.599 29.700 -1.623 0.000 0.743 15 E HN 0.579 nan 8.360 nan 0.000 0.453 16 Q N 0.276 119.899 119.800 -0.294 0.000 2.123 16 Q HA -0.080 4.256 4.340 -0.006 0.000 0.199 16 Q C 2.449 178.389 176.000 -0.101 0.000 0.966 16 Q CA 0.820 56.532 55.803 -0.151 0.000 0.845 16 Q CB -0.183 28.507 28.738 -0.081 0.000 0.907 16 Q HN 0.428 nan 8.270 nan 0.000 0.439 17 L N 0.112 121.282 121.223 -0.087 0.000 2.083 17 L HA -0.185 4.151 4.340 -0.006 0.000 0.209 17 L C 2.285 179.130 176.870 -0.042 0.000 1.083 17 L CA 0.592 55.409 54.840 -0.040 0.000 0.752 17 L CB -0.513 41.540 42.059 -0.009 0.000 0.899 17 L HN 0.204 nan 8.230 nan 0.000 0.433 18 L N -0.002 121.176 121.223 -0.075 0.000 2.056 18 L HA -0.186 4.150 4.340 -0.006 0.000 0.207 18 L C 2.475 179.321 176.870 -0.040 0.000 1.078 18 L CA 1.795 56.609 54.840 -0.043 0.000 0.749 18 L CB -0.595 41.435 42.059 -0.048 0.000 0.901 18 L HN 0.086 nan 8.230 nan 0.000 0.433 19 K N -1.175 119.180 120.400 -0.075 0.000 2.097 19 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 19 K C 1.931 178.514 176.600 -0.028 0.000 1.049 19 K CA 1.813 58.071 56.287 -0.048 0.000 0.933 19 K CB -0.383 32.077 32.500 -0.065 0.000 0.717 19 K HN 0.406 nan 8.250 nan 0.000 0.442 20 T N 1.133 115.669 114.554 -0.030 0.000 2.708 20 T HA -0.137 4.209 4.350 -0.006 0.000 0.266 20 T C 1.981 176.676 174.700 -0.009 0.000 1.037 20 T CA 1.416 63.506 62.100 -0.017 0.000 1.146 20 T CB -0.227 68.632 68.868 -0.015 0.000 0.865 20 T HN 0.332 nan 8.240 nan 0.000 0.435 21 A N 1.640 124.456 122.820 -0.007 0.000 1.908 21 A HA -0.168 4.149 4.320 -0.006 0.000 0.218 21 A C 2.147 179.733 177.584 0.002 0.000 1.181 21 A CA 1.726 53.763 52.037 0.000 0.000 0.627 21 A CB -0.578 18.425 19.000 0.005 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.445 22 E N -1.104 119.098 120.200 0.003 0.000 2.268 22 E HA -0.148 4.199 4.350 -0.006 0.000 0.195 22 E C 1.915 178.517 176.600 0.004 0.000 0.995 22 E CA 1.055 57.459 56.400 0.007 0.000 0.836 22 E CB -0.220 29.487 29.700 0.012 0.000 0.763 22 E HN 0.789 nan 8.360 nan 0.000 0.491 23 M N 0.424 120.024 119.600 -0.000 0.000 2.254 23 M HA -0.109 4.368 4.480 -0.006 0.000 0.265 23 M C 1.687 177.987 176.300 0.001 0.000 1.066 23 M CA 1.311 56.611 55.300 -0.000 0.000 1.123 23 M CB 0.230 32.828 32.600 -0.004 0.000 1.388 23 M HN 0.076 nan 8.290 nan 0.000 0.425 24 L N -0.512 120.711 121.223 0.001 0.000 2.162 24 L HA -0.015 4.321 4.340 -0.006 0.000 0.205 24 L C 1.816 178.688 176.870 0.002 0.000 1.086 24 L CA 0.650 55.491 54.840 0.001 0.000 0.778 24 L CB -0.173 41.886 42.059 0.001 0.000 0.928 24 L HN 0.348 nan 8.230 nan 0.000 0.446 25 L N -1.158 120.067 121.223 0.003 0.000 2.638 25 L HA 0.400 4.736 4.340 -0.006 0.000 0.232 25 L C 0.744 177.618 176.870 0.006 0.000 1.099 25 L CA 0.136 54.978 54.840 0.004 0.000 0.883 25 L CB 0.256 42.318 42.059 0.004 0.000 1.136 25 L HN 0.325 nan 8.230 nan 0.000 0.492 26 G N 0.985 109.789 108.800 0.007 0.000 2.663 26 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.686 26 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.686 26 G C -0.621 174.287 174.900 0.013 0.000 1.288 26 G CA -0.888 44.218 45.100 0.009 0.000 0.836 26 G HN 0.143 nan 8.290 nan 0.000 0.584 27 E N 0.724 120.934 120.200 0.016 0.000 2.452 27 E HA 0.217 4.563 4.350 -0.006 0.000 0.261 27 E C 0.321 176.935 176.600 0.022 0.000 0.987 27 E CA 0.242 56.655 56.400 0.023 0.000 0.926 27 E CB 0.403 30.118 29.700 0.026 0.000 0.934 27 E HN 0.386 nan 8.360 nan 0.000 0.452 28 Q N 2.152 121.970 119.800 0.029 0.000 2.266 28 Q HA 0.313 4.650 4.340 -0.006 0.000 0.261 28 Q C -0.545 175.473 176.000 0.031 0.000 0.985 28 Q CA -0.282 55.537 55.803 0.027 0.000 0.873 28 Q CB 1.738 30.494 28.738 0.030 0.000 1.306 28 Q HN 0.489 nan 8.270 nan 0.000 0.447 29 E N 0.882 121.094 120.200 0.021 0.000 2.222 29 E HA 0.221 4.567 4.350 -0.006 0.000 0.267 29 E C -0.377 176.229 176.600 0.010 0.000 0.963 29 E CA -0.696 55.714 56.400 0.017 0.000 0.837 29 E CB 0.778 30.484 29.700 0.009 0.000 1.183 29 E HN 0.503 nan 8.360 nan 0.000 0.403 30 N N 0.282 118.985 118.700 0.004 0.000 2.740 30 N HA -0.160 4.576 4.740 -0.006 0.000 0.248 30 N C -1.894 173.608 175.510 -0.012 0.000 1.062 30 N CA 0.429 53.473 53.050 -0.010 0.000 0.704 30 N CB -0.748 37.728 38.487 -0.017 0.000 0.968 30 N HN 0.164 nan 8.380 nan 0.000 0.547 31 V N -0.624 119.297 119.914 0.013 0.000 2.638 31 V HA 0.911 5.028 4.120 -0.006 0.000 0.306 31 V C 0.933 177.065 176.094 0.064 0.000 1.052 31 V CA -0.199 62.122 62.300 0.035 0.000 0.885 31 V CB 1.976 33.840 31.823 0.069 0.000 0.999 31 V HN 0.305 nan 8.190 nan 0.000 0.424 32 G N 3.177 112.012 108.800 0.059 0.000 2.630 32 G HA2 0.885 4.841 3.960 -0.006 0.000 0.296 32 G HA3 0.885 4.841 3.960 -0.006 0.000 0.296 32 G C -1.452 173.560 174.900 0.186 0.000 1.285 32 G CA -0.649 44.474 45.100 0.037 0.000 0.958 32 G HN 0.881 nan 8.290 nan 0.000 0.479 33 W N -0.267 121.068 121.300 0.058 0.000 3.146 33 W HA 0.667 5.324 4.660 -0.005 0.000 0.319 33 W C -1.618 174.934 176.519 0.055 0.000 1.258 33 W CA -1.448 55.942 57.345 0.075 0.000 1.189 33 W CB 0.733 30.231 29.460 0.063 0.000 1.412 33 W HN 0.788 nan 8.180 nan 0.000 0.567 34 I N 0.111 120.900 120.570 0.365 0.000 2.969 34 I HA 0.729 4.896 4.170 -0.006 0.000 0.307 34 I C -1.156 175.125 176.117 0.274 0.000 1.149 34 I CA -0.942 60.441 61.300 0.139 0.000 1.008 34 I CB 2.522 40.412 38.000 -0.183 0.000 1.232 34 I HN 0.349 nan 8.210 nan 0.000 0.435 35 D N 2.386 122.891 120.400 0.176 0.000 2.340 35 D HA 0.594 5.231 4.640 -0.006 0.000 0.243 35 D C -1.217 175.074 176.300 -0.016 0.000 0.988 35 D CA -0.390 53.644 54.000 0.057 0.000 0.959 35 D CB 1.981 42.802 40.800 0.034 0.000 1.226 35 D HN 0.566 nan 8.370 nan 0.000 0.509 36 F N 0.941 120.684 119.950 -0.345 0.000 2.539 36 F HA 0.511 5.035 4.527 -0.005 0.000 0.328 36 F C -1.795 173.769 175.800 -0.394 0.000 1.148 36 F CA -1.138 56.676 58.000 -0.310 0.000 0.940 36 F CB 1.381 40.201 39.000 -0.301 0.000 1.194 36 F HN 0.257 nan 8.300 nan 0.000 0.438 37 V N 7.230 126.795 119.914 -0.582 0.000 2.630 37 V HA 0.487 4.604 4.120 -0.006 0.000 0.305 37 V C -2.148 173.584 176.094 -0.603 0.000 1.046 37 V CA -2.250 59.732 62.300 -0.530 0.000 0.934 37 V CB 1.767 33.516 31.823 -0.124 0.000 1.003 37 V HN 0.629 nan 8.190 nan 0.000 0.451 38 P HA 0.277 nan 4.420 nan 0.000 0.265 38 P C 0.869 178.078 177.300 -0.152 0.000 1.193 38 P CA 1.420 64.344 63.100 -0.293 0.000 0.765 38 P CB 0.618 32.239 31.700 -0.133 0.000 0.823 39 G N 1.821 110.565 108.800 -0.094 0.000 2.284 39 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.216 39 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.216 39 G C 0.048 174.966 174.900 0.030 0.000 1.009 39 G CA -0.398 44.693 45.100 -0.016 0.000 0.625 39 G HN 0.536 nan 8.290 nan 0.000 0.501 40 E N 1.365 121.591 120.200 0.045 0.000 2.349 40 E HA 0.505 4.852 4.350 -0.006 0.000 0.262 40 E C 0.232 177.029 176.600 0.328 0.000 1.088 40 E CA -0.219 56.292 56.400 0.185 0.000 0.899 40 E CB 0.776 30.627 29.700 0.253 0.000 1.044 40 E HN 0.534 nan 8.360 nan 0.000 0.420 41 N N -0.171 118.642 118.700 0.188 0.000 2.701 41 N HA 0.277 5.014 4.740 -0.006 0.000 0.290 41 N C 0.166 175.656 175.510 -0.033 0.000 1.338 41 N CA -0.343 52.766 53.050 0.098 0.000 0.799 41 N CB 0.642 39.161 38.487 0.054 0.000 1.491 41 N HN 0.377 nan 8.380 nan 0.000 0.540 42 A N 0.078 122.843 122.820 -0.092 0.000 1.940 42 A HA -0.166 4.151 4.320 -0.006 0.000 0.219 42 A C 1.685 179.214 177.584 -0.092 0.000 1.176 42 A CA 1.463 53.414 52.037 -0.143 0.000 0.631 42 A CB -0.833 18.095 19.000 -0.120 0.000 0.814 42 A HN 0.800 nan 8.150 nan 0.000 0.446 43 E N -0.708 119.462 120.200 -0.051 0.000 2.110 43 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 43 E C 1.980 178.562 176.600 -0.029 0.000 0.988 43 E CA 1.520 57.900 56.400 -0.033 0.000 0.804 43 E CB -0.463 29.225 29.700 -0.019 0.000 0.745 43 E HN 0.604 nan 8.360 nan 0.000 0.458 44 T N 2.159 116.698 114.554 -0.024 0.000 2.708 44 T HA -0.101 4.245 4.350 -0.006 0.000 0.266 44 T C 2.055 176.719 174.700 -0.060 0.000 1.037 44 T CA 0.824 62.913 62.100 -0.018 0.000 1.146 44 T CB -0.201 68.678 68.868 0.020 0.000 0.865 44 T HN 0.095 nan 8.240 nan 0.000 0.435 45 L N 0.294 121.448 121.223 -0.115 0.000 2.083 45 L HA -0.036 4.300 4.340 -0.006 0.000 0.209 45 L C 2.485 179.265 176.870 -0.151 0.000 1.083 45 L CA 1.155 55.855 54.840 -0.235 0.000 0.752 45 L CB -0.706 41.131 42.059 -0.371 0.000 0.899 45 L HN 0.270 nan 8.230 nan 0.000 0.433 46 I N -0.293 120.262 120.570 -0.025 0.000 2.208 46 I HA -0.261 3.906 4.170 -0.006 0.000 0.245 46 I C 2.633 178.793 176.117 0.072 0.000 1.097 46 I CA 1.085 62.432 61.300 0.078 0.000 1.363 46 I CB -0.260 37.751 38.000 0.019 0.000 1.051 46 I HN 0.269 nan 8.210 nan 0.000 0.413 47 E N 1.090 121.297 120.200 0.012 0.000 2.077 47 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 47 E C 2.114 178.717 176.600 0.006 0.000 0.989 47 E CA 1.195 57.602 56.400 0.011 0.000 0.800 47 E CB -0.259 29.437 29.700 -0.006 0.000 0.746 47 E HN 0.480 nan 8.360 nan 0.000 0.452 48 K N -0.183 120.188 120.400 -0.048 0.000 2.057 48 K HA -0.149 4.168 4.320 -0.006 0.000 0.207 48 K C 2.273 178.862 176.600 -0.019 0.000 1.049 48 K CA 1.172 57.407 56.287 -0.087 0.000 0.931 48 K CB -0.296 32.093 32.500 -0.185 0.000 0.714 48 K HN 0.114 nan 8.250 nan 0.000 0.440 49 Y N 1.825 122.141 120.300 0.026 0.000 2.145 49 Y HA -0.197 4.349 4.550 -0.006 0.000 0.286 49 Y C 2.137 178.086 175.900 0.082 0.000 1.145 49 Y CA 1.041 59.200 58.100 0.099 0.000 1.148 49 Y CB -0.583 37.981 38.460 0.174 0.000 0.981 49 Y HN 0.127 nan 8.280 nan 0.000 0.507 50 N N -0.216 118.619 118.700 0.225 0.000 2.120 50 N HA -0.159 4.578 4.740 -0.006 0.000 0.188 50 N C 1.997 177.553 175.510 0.076 0.000 1.024 50 N CA 1.360 54.490 53.050 0.134 0.000 0.852 50 N CB -0.630 37.910 38.487 0.089 0.000 1.003 50 N HN 0.370 nan 8.380 nan 0.000 0.424 51 A N 1.016 123.863 122.820 0.045 0.000 1.933 51 A HA -0.129 4.188 4.320 -0.006 0.000 0.218 51 A C 2.145 179.723 177.584 -0.010 0.000 1.175 51 A CA 1.081 53.120 52.037 0.004 0.000 0.628 51 A CB -0.260 18.727 19.000 -0.022 0.000 0.814 51 A HN 0.176 nan 8.150 nan 0.000 0.444 52 Q N -0.232 119.569 119.800 0.002 0.000 2.083 52 Q HA -0.031 4.306 4.340 -0.006 0.000 0.198 52 Q C 2.191 178.184 176.000 -0.012 0.000 0.969 52 Q CA 1.129 56.916 55.803 -0.027 0.000 0.838 52 Q CB -0.482 28.252 28.738 -0.006 0.000 0.900 52 Q HN 0.721 nan 8.270 nan 0.000 0.436 53 L N 0.330 121.569 121.223 0.027 0.000 2.079 53 L HA -0.171 4.166 4.340 -0.006 0.000 0.210 53 L C 2.405 179.278 176.870 0.005 0.000 1.081 53 L CA 1.037 55.882 54.840 0.008 0.000 0.752 53 L CB -0.688 41.408 42.059 0.062 0.000 0.896 53 L HN 0.116 nan 8.230 nan 0.000 0.433 54 A N 0.248 123.076 122.820 0.013 0.000 2.032 54 A HA -0.224 4.093 4.320 -0.006 0.000 0.221 54 A C 2.155 179.735 177.584 -0.007 0.000 1.165 54 A CA 1.731 53.771 52.037 0.006 0.000 0.645 54 A CB -0.324 18.678 19.000 0.004 0.000 0.807 54 A HN 0.430 nan 8.150 nan 0.000 0.453 55 K N -1.104 119.285 120.400 -0.018 0.000 2.374 55 K HA 0.351 4.668 4.320 -0.006 0.000 0.196 55 K C -0.193 176.392 176.600 -0.025 0.000 1.023 55 K CA -0.085 56.188 56.287 -0.023 0.000 1.103 55 K CB 0.182 32.661 32.500 -0.035 0.000 0.848 55 K HN 0.391 nan 8.250 nan 0.000 0.528 56 L N 0.832 122.037 121.223 -0.030 0.000 2.334 56 L HA 0.262 4.599 4.340 -0.006 0.000 0.270 56 L C -0.222 176.629 176.870 -0.032 0.000 1.018 56 L CA -1.096 53.721 54.840 -0.039 0.000 0.811 56 L CB 0.997 43.015 42.059 -0.067 0.000 1.271 56 L HN -0.055 nan 8.230 nan 0.000 0.443 57 D N 0.467 120.848 120.400 -0.032 0.000 2.365 57 D HA 0.088 4.725 4.640 -0.006 0.000 0.237 57 D C 0.618 176.896 176.300 -0.037 0.000 1.190 57 D CA -0.231 53.755 54.000 -0.023 0.000 0.867 57 D CB 1.131 41.922 40.800 -0.016 0.000 1.050 57 D HN 0.605 nan 8.370 nan 0.000 0.491 58 T N -0.525 114.011 114.554 -0.030 0.000 3.176 58 T HA 0.006 4.353 4.350 -0.006 0.000 0.263 58 T C 1.562 176.261 174.700 -0.002 0.000 1.021 58 T CA 0.312 62.384 62.100 -0.047 0.000 0.905 58 T CB -0.213 68.640 68.868 -0.024 0.000 1.057 58 T HN 0.327 nan 8.240 nan 0.000 0.558 59 T N 0.775 115.333 114.554 0.007 0.000 2.833 59 T HA -0.016 4.330 4.350 -0.006 0.000 0.269 59 T C 1.688 176.413 174.700 0.043 0.000 1.054 59 T CA 0.747 62.863 62.100 0.026 0.000 1.135 59 T CB -0.388 68.492 68.868 0.020 0.000 0.869 59 T HN 0.435 nan 8.240 nan 0.000 0.466 60 K N 1.014 121.430 120.400 0.027 0.000 2.393 60 K HA 0.454 4.770 4.320 -0.006 0.000 0.193 60 K C 0.988 177.588 176.600 -0.000 0.000 1.026 60 K CA 0.230 56.540 56.287 0.038 0.000 1.064 60 K CB 0.453 32.968 32.500 0.026 0.000 0.833 60 K HN 0.602 nan 8.250 nan 0.000 0.521 61 G N 0.139 108.908 108.800 -0.051 0.000 2.347 61 G HA2 0.019 3.975 3.960 -0.006 0.000 0.477 61 G HA3 0.019 3.975 3.960 -0.006 0.000 0.477 61 G C -1.709 173.038 174.900 -0.254 0.000 1.349 61 G CA -1.113 43.853 45.100 -0.223 0.000 1.000 61 G HN -0.103 nan 8.290 nan 0.000 0.605 62 V N 0.233 119.871 119.914 -0.459 0.000 2.686 62 V HA 0.699 4.816 4.120 -0.006 0.000 0.306 62 V C -0.780 175.198 176.094 -0.194 0.000 1.065 62 V CA -0.722 61.270 62.300 -0.514 0.000 0.894 62 V CB 1.658 32.820 31.823 -1.101 0.000 1.004 62 V HN 1.101 nan 8.190 nan 0.000 0.424 63 L N 5.330 126.465 121.223 -0.147 0.000 2.316 63 L HA 0.664 5.001 4.340 -0.006 0.000 0.280 63 L C -1.041 175.729 176.870 -0.166 0.000 1.006 63 L CA -0.015 54.808 54.840 -0.028 0.000 0.836 63 L CB 0.880 42.920 42.059 -0.032 0.000 1.221 63 L HN 0.463 nan 8.230 nan 0.000 0.418 64 F N 5.772 125.682 119.950 -0.066 0.000 2.411 64 F HA 0.435 4.959 4.527 -0.006 0.000 0.355 64 F C -0.012 175.780 175.800 -0.013 0.000 1.117 64 F CA -0.238 57.706 58.000 -0.092 0.000 1.139 64 F CB 0.845 39.711 39.000 -0.224 0.000 1.120 64 F HN 0.227 nan 8.300 nan 0.000 0.493 65 L N 5.873 127.206 121.223 0.184 0.000 2.280 65 L HA 0.626 4.963 4.340 -0.006 0.000 0.287 65 L C -0.388 176.601 176.870 0.199 0.000 1.023 65 L CA -0.944 53.993 54.840 0.161 0.000 0.819 65 L CB 1.083 43.206 42.059 0.107 0.000 1.212 65 L HN 0.417 nan 8.230 nan 0.000 0.420 66 V N -1.121 118.919 119.914 0.211 0.000 3.019 66 V HA 0.491 4.608 4.120 -0.006 0.000 0.317 66 V C 0.508 176.722 176.094 0.200 0.000 1.094 66 V CA -0.657 61.774 62.300 0.219 0.000 1.000 66 V CB 1.911 33.877 31.823 0.239 0.000 1.060 66 V HN 0.725 nan 8.190 nan 0.000 0.443 67 D N 1.702 122.219 120.400 0.194 0.000 2.084 67 D HA -0.025 4.611 4.640 -0.006 0.000 0.194 67 D C 0.824 177.227 176.300 0.172 0.000 0.990 67 D CA 2.033 56.143 54.000 0.183 0.000 0.826 67 D CB -0.554 40.373 40.800 0.211 0.000 0.971 67 D HN 1.010 nan 8.370 nan 0.000 0.453 68 T N -5.223 109.445 114.554 0.189 0.000 2.900 68 T HA 0.272 4.618 4.350 -0.006 0.000 0.303 68 T C -0.901 173.826 174.700 0.044 0.000 1.142 68 T CA -1.112 61.070 62.100 0.137 0.000 1.007 68 T CB 1.669 70.610 68.868 0.123 0.000 1.156 68 T HN 0.300 nan 8.240 nan 0.000 0.490 69 W N 1.922 123.060 121.300 -0.270 0.000 2.251 69 W HA 0.370 5.027 4.660 -0.005 0.000 0.327 69 W C 1.165 177.345 176.519 -0.564 0.000 1.361 69 W CA 1.708 58.609 57.345 -0.741 0.000 1.234 69 W CB -0.047 29.094 29.460 -0.531 0.000 1.212 69 W HN 1.471 nan 8.180 nan 0.000 0.557 70 G N 3.490 111.686 108.800 -1.006 0.000 2.205 70 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.261 70 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.261 70 G C 0.417 175.319 174.900 0.003 0.000 0.980 70 G CA 0.128 45.072 45.100 -0.260 0.000 0.632 70 G HN 0.992 nan 8.290 nan 0.000 0.533 71 G N -0.393 108.453 108.800 0.078 0.000 2.616 71 G HA2 0.509 4.466 3.960 -0.006 0.000 0.268 71 G HA3 0.509 4.466 3.960 -0.006 0.000 0.268 71 G C 1.187 176.102 174.900 0.025 0.000 1.213 71 G CA 0.963 46.182 45.100 0.198 0.000 0.926 71 G HN 0.545 nan 8.290 nan 0.000 0.523 72 S N 0.892 116.507 115.700 -0.142 0.000 2.359 72 S HA -0.100 4.367 4.470 -0.006 0.000 0.224 72 S C -0.050 174.283 174.600 -0.444 0.000 1.035 72 S CA 1.898 59.851 58.200 -0.412 0.000 1.018 72 S CB -0.669 61.971 63.200 -0.934 0.000 0.876 72 S HN 0.445 nan 8.310 nan 0.000 0.448 73 P HA -0.117 nan 4.420 nan 0.000 0.216 73 P C 1.258 178.535 177.300 -0.039 0.000 1.153 73 P CA 0.923 63.875 63.100 -0.247 0.000 0.858 73 P CB -0.042 31.542 31.700 -0.193 0.000 0.789 74 F N 0.514 120.355 119.950 -0.182 0.000 2.113 74 F HA -0.163 4.361 4.527 -0.005 0.000 0.297 74 F C 1.864 177.498 175.800 -0.278 0.000 1.103 74 F CA 1.490 59.355 58.000 -0.225 0.000 1.248 74 F CB -0.686 38.157 39.000 -0.262 0.000 0.999 74 F HN -0.183 nan 8.300 nan 0.000 0.475 75 N N 0.957 119.613 118.700 -0.073 0.000 2.120 75 N HA -0.175 4.562 4.740 -0.006 0.000 0.188 75 N C 1.994 177.354 175.510 -0.250 0.000 1.024 75 N CA 1.553 54.507 53.050 -0.161 0.000 0.852 75 N CB -0.930 37.517 38.487 -0.067 0.000 1.003 75 N HN 0.440 nan 8.380 nan 0.000 0.424 76 A N 0.967 123.664 122.820 -0.206 0.000 1.898 76 A HA 0.079 4.395 4.320 -0.006 0.000 0.216 76 A C 2.374 179.784 177.584 -0.290 0.000 1.181 76 A CA 1.845 53.790 52.037 -0.154 0.000 0.620 76 A CB -0.828 18.146 19.000 -0.042 0.000 0.819 76 A HN 0.312 nan 8.150 nan 0.000 0.442 77 A N -0.601 121.927 122.820 -0.486 0.000 1.933 77 A HA -0.074 4.242 4.320 -0.006 0.000 0.218 77 A C 2.423 179.482 177.584 -0.875 0.000 1.175 77 A CA 2.034 53.402 52.037 -1.115 0.000 0.628 77 A CB -0.864 17.382 19.000 -1.256 0.000 0.814 77 A HN 0.435 nan 8.150 nan 0.000 0.444 78 S N -0.574 114.680 115.700 -0.742 0.000 2.383 78 S HA -0.161 4.305 4.470 -0.006 0.000 0.229 78 S C 2.060 176.433 174.600 -0.380 0.000 1.030 78 S CA 1.330 59.164 58.200 -0.609 0.000 1.002 78 S CB -0.304 62.510 63.200 -0.644 0.000 0.829 78 S HN 0.595 nan 8.310 nan 0.000 0.467 79 R N 0.329 120.636 120.500 -0.321 0.000 2.148 79 R HA 0.075 4.412 4.340 -0.006 0.000 0.227 79 R C 2.056 178.234 176.300 -0.203 0.000 1.103 79 R CA 0.961 56.932 56.100 -0.214 0.000 0.983 79 R CB -0.364 29.838 30.300 -0.163 0.000 0.874 79 R HN 0.438 nan 8.270 nan 0.000 0.451 80 I N 0.368 120.781 120.570 -0.262 0.000 2.333 80 I HA -0.179 3.988 4.170 -0.006 0.000 0.246 80 I C 2.351 178.374 176.117 -0.156 0.000 1.106 80 I CA 0.871 62.057 61.300 -0.190 0.000 1.411 80 I CB -0.152 37.724 38.000 -0.206 0.000 1.082 80 I HN 0.020 nan 8.210 nan 0.000 0.420 81 V N -0.464 119.354 119.914 -0.161 0.000 3.129 81 V HA -0.082 4.034 4.120 -0.006 0.000 0.259 81 V C 2.448 178.478 176.094 -0.106 0.000 1.116 81 V CA 1.012 63.291 62.300 -0.036 0.000 1.127 81 V CB -0.782 31.085 31.823 0.074 0.000 0.742 81 V HN 0.319 nan 8.190 nan 0.000 0.474 82 V N 1.559 121.390 119.914 -0.138 0.000 2.251 82 V HA -0.364 3.753 4.120 -0.006 0.000 0.259 82 V C 1.414 177.450 176.094 -0.097 0.000 1.078 82 V CA 2.772 65.006 62.300 -0.111 0.000 1.072 82 V CB -1.499 30.258 31.823 -0.110 0.000 0.681 82 V HN 0.771 nan 8.190 nan 0.000 0.454 83 D N -1.264 119.059 120.400 -0.129 0.000 2.804 83 D HA 0.478 5.115 4.640 -0.006 0.000 0.308 83 D C -0.218 175.980 176.300 -0.171 0.000 1.371 83 D CA -0.182 53.746 54.000 -0.119 0.000 0.823 83 D CB 0.281 41.020 40.800 -0.100 0.000 1.126 83 D HN 0.489 nan 8.370 nan 0.000 0.467 84 K N 0.720 120.988 120.400 -0.220 0.000 2.244 84 K HA 0.309 4.626 4.320 -0.006 0.000 0.260 84 K C -0.300 176.183 176.600 -0.196 0.000 0.951 84 K CA -0.629 55.452 56.287 -0.343 0.000 0.826 84 K CB 2.019 34.036 32.500 -0.805 0.000 1.108 84 K HN 0.008 nan 8.250 nan 0.000 0.433 85 E N 1.916 121.996 120.200 -0.200 0.000 2.354 85 E HA 0.034 4.380 4.350 -0.006 0.000 0.269 85 E C -0.687 175.824 176.600 -0.148 0.000 1.036 85 E CA 0.174 56.447 56.400 -0.212 0.000 0.876 85 E CB 0.270 29.749 29.700 -0.369 0.000 1.009 85 E HN 0.703 nan 8.360 nan 0.000 0.416 86 H N 0.905 119.788 119.070 -0.312 0.000 2.862 86 H HA -0.226 4.327 4.556 -0.005 0.000 0.290 86 H C -1.301 173.477 175.328 -0.917 0.000 1.211 86 H CA 0.144 55.568 56.048 -1.040 0.000 1.140 86 H CB -1.277 28.004 29.762 -0.802 0.000 1.341 86 H HN 0.338 nan 8.280 nan 0.000 0.392 87 Y N 0.383 120.484 120.300 -0.332 0.000 2.391 87 Y HA 0.514 5.062 4.550 -0.004 0.000 0.341 87 Y C 0.078 176.114 175.900 0.227 0.000 0.965 87 Y CA -0.959 57.144 58.100 0.005 0.000 1.067 87 Y CB 2.125 40.601 38.460 0.026 0.000 1.199 87 Y HN 0.281 nan 8.280 nan 0.000 0.450 88 E N 1.220 121.705 120.200 0.475 0.000 2.390 88 E HA 0.790 5.136 4.350 -0.006 0.000 0.277 88 E C -2.149 174.609 176.600 0.265 0.000 0.939 88 E CA -0.701 55.911 56.400 0.354 0.000 0.769 88 E CB 2.023 31.952 29.700 0.381 0.000 1.251 88 E HN 0.255 nan 8.360 nan 0.000 0.450 89 V N 3.921 123.911 119.914 0.127 0.000 2.487 89 V HA 0.557 4.674 4.120 -0.006 0.000 0.298 89 V C -0.277 175.914 176.094 0.160 0.000 1.028 89 V CA -0.608 61.726 62.300 0.057 0.000 0.860 89 V CB 1.367 33.009 31.823 -0.301 0.000 0.991 89 V HN 0.622 nan 8.190 nan 0.000 0.427 90 I N 3.868 124.557 120.570 0.199 0.000 2.410 90 I HA 0.687 4.854 4.170 -0.006 0.000 0.286 90 I C 0.463 176.743 176.117 0.272 0.000 1.009 90 I CA -0.528 60.916 61.300 0.240 0.000 1.111 90 I CB 1.877 39.968 38.000 0.152 0.000 1.262 90 I HN 0.709 nan 8.210 nan 0.000 0.443 91 A N 3.975 127.013 122.820 0.362 0.000 2.287 91 A HA 0.701 5.018 4.320 -0.006 0.000 0.273 91 A C 1.052 178.760 177.584 0.206 0.000 1.091 91 A CA 0.359 52.582 52.037 0.309 0.000 0.817 91 A CB 0.409 19.620 19.000 0.351 0.000 1.069 91 A HN 1.245 nan 8.150 nan 0.000 0.492 92 G N -0.860 108.037 108.800 0.163 0.000 2.137 92 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.237 92 G HA3 -0.035 3.921 3.960 -0.006 0.000 0.237 92 G C 0.355 175.313 174.900 0.097 0.000 1.002 92 G CA 0.124 45.292 45.100 0.114 0.000 0.702 92 G HN 1.935 nan 8.290 nan 0.000 0.515 93 V N 1.178 121.157 119.914 0.109 0.000 2.681 93 V HA 0.405 4.521 4.120 -0.006 0.000 0.306 93 V C 0.462 176.596 176.094 0.067 0.000 1.077 93 V CA 0.954 63.307 62.300 0.089 0.000 1.224 93 V CB 0.259 32.143 31.823 0.101 0.000 0.879 93 V HN 1.070 nan 8.190 nan 0.000 0.494 94 N N 5.395 124.125 118.700 0.050 0.000 2.647 94 N HA 0.403 5.140 4.740 -0.006 0.000 0.266 94 N C 0.297 175.824 175.510 0.028 0.000 1.373 94 N CA -0.882 52.190 53.050 0.037 0.000 0.807 94 N CB 0.937 39.443 38.487 0.032 0.000 1.513 94 N HN 0.229 nan 8.380 nan 0.000 0.505 95 I N -0.288 120.295 120.570 0.021 0.000 2.226 95 I HA -0.068 4.099 4.170 -0.006 0.000 0.245 95 I C -0.830 175.294 176.117 0.012 0.000 1.100 95 I CA 1.045 62.354 61.300 0.015 0.000 1.374 95 I CB -2.356 35.650 38.000 0.010 0.000 1.057 95 I HN 0.491 nan 8.210 nan 0.000 0.413 96 P HA -0.180 nan 4.420 nan 0.000 0.215 96 P C 2.194 179.499 177.300 0.008 0.000 1.153 96 P CA 1.479 64.584 63.100 0.008 0.000 0.853 96 P CB -0.108 31.597 31.700 0.008 0.000 0.788 97 M N -1.301 118.307 119.600 0.013 0.000 2.086 97 M HA -0.171 4.305 4.480 -0.006 0.000 0.261 97 M C 1.883 178.189 176.300 0.009 0.000 1.067 97 M CA 1.861 57.169 55.300 0.012 0.000 1.116 97 M CB -0.775 31.839 32.600 0.024 0.000 1.348 97 M HN -0.123 nan 8.290 nan 0.000 0.407 98 L N 0.242 121.473 121.223 0.015 0.000 2.017 98 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 98 L C 2.233 179.106 176.870 0.005 0.000 1.073 98 L CA 1.558 56.405 54.840 0.013 0.000 0.745 98 L CB -0.797 41.273 42.059 0.019 0.000 0.894 98 L HN 0.180 nan 8.230 nan 0.000 0.432 99 V N -0.342 119.575 119.914 0.005 0.000 2.295 99 V HA -0.252 3.865 4.120 -0.006 0.000 0.246 99 V C 2.614 178.707 176.094 -0.003 0.000 1.049 99 V CA 1.839 64.140 62.300 0.001 0.000 1.024 99 V CB -0.640 31.184 31.823 0.002 0.000 0.648 99 V HN 0.454 nan 8.190 nan 0.000 0.447 100 E N -0.011 120.187 120.200 -0.004 0.000 2.077 100 E HA -0.168 4.179 4.350 -0.006 0.000 0.193 100 E C 2.313 178.904 176.600 -0.016 0.000 0.989 100 E CA 1.829 58.224 56.400 -0.009 0.000 0.800 100 E CB -0.599 29.096 29.700 -0.009 0.000 0.746 100 E HN 0.590 nan 8.360 nan 0.000 0.452 101 T N 1.953 116.496 114.554 -0.017 0.000 2.737 101 T HA -0.062 4.284 4.350 -0.006 0.000 0.265 101 T C 2.157 176.842 174.700 -0.025 0.000 1.038 101 T CA 0.754 62.837 62.100 -0.028 0.000 1.144 101 T CB -0.210 68.641 68.868 -0.029 0.000 0.866 101 T HN 0.075 nan 8.240 nan 0.000 0.434 102 L N 0.231 121.445 121.223 -0.014 0.000 2.083 102 L HA -0.051 4.286 4.340 -0.006 0.000 0.209 102 L C 2.713 179.577 176.870 -0.010 0.000 1.083 102 L CA 1.162 55.997 54.840 -0.010 0.000 0.752 102 L CB -0.542 41.517 42.059 -0.001 0.000 0.899 102 L HN 0.304 nan 8.230 nan 0.000 0.433 103 M N -0.667 118.927 119.600 -0.010 0.000 2.099 103 M HA -0.169 4.308 4.480 -0.006 0.000 0.262 103 M C 2.534 178.826 176.300 -0.013 0.000 1.067 103 M CA 1.885 57.180 55.300 -0.009 0.000 1.124 103 M CB -0.487 32.108 32.600 -0.008 0.000 1.353 103 M HN 0.315 nan 8.290 nan 0.000 0.410 104 A N -0.020 122.789 122.820 -0.018 0.000 1.969 104 A HA -0.157 4.159 4.320 -0.006 0.000 0.218 104 A C 2.133 179.703 177.584 -0.024 0.000 1.169 104 A CA 1.440 53.464 52.037 -0.022 0.000 0.635 104 A CB -0.722 18.259 19.000 -0.030 0.000 0.810 104 A HN 0.434 nan 8.150 nan 0.000 0.445 105 R N -0.221 120.263 120.500 -0.026 0.000 2.139 105 R HA -0.188 4.149 4.340 -0.006 0.000 0.243 105 R C 0.881 177.172 176.300 -0.015 0.000 1.145 105 R CA 1.789 57.874 56.100 -0.024 0.000 0.976 105 R CB -0.247 30.039 30.300 -0.023 0.000 0.866 105 R HN 0.440 nan 8.270 nan 0.000 0.449 106 D N 0.164 120.558 120.400 -0.011 0.000 2.312 106 D HA -0.088 4.549 4.640 -0.006 0.000 0.211 106 D C 0.427 176.723 176.300 -0.006 0.000 0.964 106 D CA 0.877 54.873 54.000 -0.007 0.000 0.877 106 D CB -0.049 40.748 40.800 -0.005 0.000 0.924 106 D HN 0.211 nan 8.370 nan 0.000 0.515 107 D N 0.592 120.986 120.400 -0.009 0.000 2.336 107 D HA -0.025 4.612 4.640 -0.006 0.000 0.228 107 D C -0.221 176.075 176.300 -0.007 0.000 1.120 107 D CA 0.007 54.002 54.000 -0.007 0.000 0.839 107 D CB -0.127 40.668 40.800 -0.009 0.000 0.932 107 D HN 0.046 nan 8.370 nan 0.000 0.509 108 D N 1.276 121.672 120.400 -0.008 0.000 2.735 108 D HA -0.126 4.510 4.640 -0.006 0.000 0.235 108 D C -2.056 174.239 176.300 -0.008 0.000 1.175 108 D CA 0.075 54.072 54.000 -0.006 0.000 0.683 108 D CB 0.015 40.815 40.800 -0.000 0.000 1.008 108 D HN 0.215 nan 8.370 nan 0.000 0.416 109 P HA 0.187 nan 4.420 nan 0.000 0.274 109 P C -0.079 177.208 177.300 -0.022 0.000 1.256 109 P CA -0.603 62.484 63.100 -0.023 0.000 0.795 109 P CB 0.922 32.597 31.700 -0.040 0.000 1.038 110 S N -0.257 115.430 115.700 -0.021 0.000 2.614 110 S HA 0.092 4.558 4.470 -0.006 0.000 0.265 110 S C 1.104 175.685 174.600 -0.032 0.000 1.303 110 S CA -0.484 57.709 58.200 -0.013 0.000 1.000 110 S CB 0.011 63.214 63.200 0.005 0.000 0.935 110 S HN 0.396 nan 8.310 nan 0.000 0.551 111 F N 1.428 121.251 119.950 -0.212 0.000 2.069 111 F HA -0.124 4.400 4.527 -0.005 0.000 0.298 111 F C 1.905 177.643 175.800 -0.104 0.000 1.113 111 F CA 2.296 60.161 58.000 -0.224 0.000 1.214 111 F CB -0.609 38.110 39.000 -0.468 0.000 0.978 111 F HN 0.638 nan 8.300 nan 0.000 0.474 112 D N 0.157 120.545 120.400 -0.021 0.000 2.149 112 D HA -0.178 4.458 4.640 -0.006 0.000 0.198 112 D C 2.167 178.403 176.300 -0.107 0.000 0.990 112 D CA 1.545 55.517 54.000 -0.047 0.000 0.839 112 D CB -0.406 40.423 40.800 0.049 0.000 0.948 112 D HN 0.501 nan 8.370 nan 0.000 0.460 113 E N -0.051 120.096 120.200 -0.088 0.000 2.051 113 E HA -0.154 4.192 4.350 -0.006 0.000 0.192 113 E C 2.079 178.604 176.600 -0.124 0.000 0.991 113 E CA 0.365 56.717 56.400 -0.080 0.000 0.799 113 E CB -0.071 29.597 29.700 -0.053 0.000 0.748 113 E HN 0.096 nan 8.360 nan 0.000 0.449 114 L N 0.615 121.723 121.223 -0.191 0.000 2.017 114 L HA -0.161 4.176 4.340 -0.006 0.000 0.208 114 L C 2.261 178.981 176.870 -0.250 0.000 1.073 114 L CA 1.288 55.999 54.840 -0.216 0.000 0.745 114 L CB -0.328 41.581 42.059 -0.250 0.000 0.894 114 L HN -0.030 nan 8.230 nan 0.000 0.432 115 V N -0.124 119.565 119.914 -0.375 0.000 2.287 115 V HA -0.346 3.770 4.120 -0.006 0.000 0.248 115 V C 2.753 178.770 176.094 -0.130 0.000 1.053 115 V CA 1.780 63.910 62.300 -0.283 0.000 1.027 115 V CB -1.360 30.272 31.823 -0.319 0.000 0.646 115 V HN 0.597 nan 8.190 nan 0.000 0.447 116 A N -0.364 122.393 122.820 -0.104 0.000 1.908 116 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 116 A C 2.179 179.736 177.584 -0.045 0.000 1.181 116 A CA 2.198 54.204 52.037 -0.052 0.000 0.627 116 A CB -0.614 18.363 19.000 -0.039 0.000 0.818 116 A HN 0.463 nan 8.150 nan 0.000 0.445 117 L N -0.310 120.878 121.223 -0.059 0.000 2.046 117 L HA -0.072 4.265 4.340 -0.006 0.000 0.208 117 L C 2.702 179.550 176.870 -0.037 0.000 1.077 117 L CA 2.160 56.973 54.840 -0.045 0.000 0.747 117 L CB -0.689 41.339 42.059 -0.051 0.000 0.896 117 L HN 0.351 nan 8.230 nan 0.000 0.432 118 A N -1.198 121.592 122.820 -0.050 0.000 1.877 118 A HA -0.162 4.155 4.320 -0.006 0.000 0.216 118 A C 2.263 179.844 177.584 -0.005 0.000 1.186 118 A CA 2.099 54.119 52.037 -0.029 0.000 0.620 118 A CB -1.123 17.853 19.000 -0.040 0.000 0.822 118 A HN 0.303 nan 8.150 nan 0.000 0.443 119 V N 0.002 119.915 119.914 -0.003 0.000 2.307 119 V HA -0.262 3.855 4.120 -0.006 0.000 0.245 119 V C 2.561 178.659 176.094 0.007 0.000 1.045 119 V CA 2.334 64.643 62.300 0.015 0.000 1.024 119 V CB -0.691 31.144 31.823 0.020 0.000 0.651 119 V HN 0.808 nan 8.190 nan 0.000 0.449 120 E N 0.579 120.777 120.200 -0.003 0.000 2.051 120 E HA -0.245 4.102 4.350 -0.006 0.000 0.192 120 E C 2.254 178.852 176.600 -0.003 0.000 0.991 120 E CA 2.021 58.419 56.400 -0.004 0.000 0.799 120 E CB -0.160 29.534 29.700 -0.009 0.000 0.748 120 E HN 0.775 nan 8.360 nan 0.000 0.449 121 T N -2.385 112.166 114.554 -0.004 0.000 2.904 121 T HA 0.015 4.362 4.350 -0.006 0.000 0.267 121 T C 1.967 176.669 174.700 0.004 0.000 1.059 121 T CA 0.899 62.997 62.100 -0.002 0.000 1.137 121 T CB -0.561 68.304 68.868 -0.005 0.000 0.879 121 T HN 0.236 nan 8.240 nan 0.000 0.467 122 G N 1.706 110.511 108.800 0.009 0.000 2.421 122 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.216 122 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.216 122 G C 1.894 176.802 174.900 0.014 0.000 1.171 122 G CA 0.407 45.518 45.100 0.017 0.000 0.775 122 G HN 0.520 nan 8.290 nan 0.000 0.543 123 R N 0.321 120.828 120.500 0.010 0.000 2.073 123 R HA 0.052 4.389 4.340 -0.006 0.000 0.229 123 R C 2.470 178.771 176.300 0.002 0.000 1.120 123 R CA 1.215 57.318 56.100 0.006 0.000 0.967 123 R CB -0.236 30.065 30.300 0.002 0.000 0.862 123 R HN 0.407 nan 8.270 nan 0.000 0.436 124 E N -0.042 120.159 120.200 0.001 0.000 2.274 124 E HA -0.075 4.272 4.350 -0.006 0.000 0.194 124 E C 1.874 178.474 176.600 0.001 0.000 0.996 124 E CA 0.791 57.191 56.400 -0.000 0.000 0.840 124 E CB 0.010 29.709 29.700 -0.002 0.000 0.772 124 E HN 0.478 nan 8.360 nan 0.000 0.491 125 G N 0.988 109.791 108.800 0.003 0.000 2.534 125 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.217 125 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.217 125 G C 0.727 175.631 174.900 0.005 0.000 1.128 125 G CA 0.017 45.120 45.100 0.005 0.000 0.784 125 G HN 0.016 nan 8.290 nan 0.000 0.542 126 V N 0.854 120.771 119.914 0.005 0.000 2.389 126 V HA 0.470 4.586 4.120 -0.006 0.000 0.264 126 V C 0.079 176.174 176.094 0.002 0.000 1.049 126 V CA -0.211 62.092 62.300 0.004 0.000 0.932 126 V CB 0.860 32.685 31.823 0.005 0.000 1.011 126 V HN 0.212 nan 8.190 nan 0.000 0.475 127 K N 3.399 123.800 120.400 0.002 0.000 2.557 127 K HA 0.720 5.037 4.320 -0.006 0.000 0.257 127 K C -0.896 175.704 176.600 0.000 0.000 0.933 127 K CA -0.514 55.773 56.287 0.000 0.000 0.820 127 K CB 2.211 34.711 32.500 0.000 0.000 1.330 127 K HN 0.690 nan 8.250 nan 0.000 0.432 128 A N 3.061 125.881 122.820 -0.000 0.000 2.304 128 A HA 0.331 4.648 4.320 -0.006 0.000 0.301 128 A C 0.633 178.217 177.584 -0.001 0.000 1.132 128 A CA -0.558 51.479 52.037 -0.000 0.000 0.819 128 A CB 0.877 19.876 19.000 -0.001 0.000 1.094 128 A HN 0.790 nan 8.150 nan 0.000 0.492 129 L N 1.889 123.112 121.223 -0.000 0.000 1.988 129 L HA 0.035 4.371 4.340 -0.006 0.000 0.207 129 L C 1.196 178.066 176.870 -0.001 0.000 1.071 129 L CA 1.917 56.756 54.840 -0.000 0.000 0.744 129 L CB -0.600 41.459 42.059 -0.000 0.000 0.893 129 L HN 0.734 nan 8.230 nan 0.000 0.433 130 K N 0.000 120.399 120.400 -0.001 0.000 2.780 130 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 130 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 130 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543