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 1jy7_1_P 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 0.020 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.739 123.978 121.223 0.026 0.000 3.133 2 L HA -0.103 4.237 4.340 -0.000 0.000 0.697 2 L C 0.509 177.388 176.870 0.015 0.000 1.093 2 L CA 0.343 55.201 54.840 0.030 0.000 1.305 2 L CB -1.595 40.492 42.059 0.047 0.000 1.841 2 L HN 0.813 nan 8.230 nan 0.000 0.896 3 S N 2.181 117.886 115.700 0.009 0.000 2.612 3 S HA 0.353 4.823 4.470 -0.000 0.000 0.253 3 S C -0.598 174.001 174.600 -0.001 0.000 1.346 3 S CA -0.354 57.848 58.200 0.003 0.000 0.976 3 S CB 0.745 63.944 63.200 -0.000 0.000 0.949 3 S HN 0.509 nan 8.310 nan 0.000 0.584 4 P HA -0.129 nan 4.420 nan 0.000 0.214 4 P C 1.648 178.943 177.300 -0.009 0.000 1.162 4 P CA 1.973 65.069 63.100 -0.006 0.000 0.879 4 P CB -0.558 31.139 31.700 -0.004 0.000 0.786 5 A N 0.551 123.366 122.820 -0.008 0.000 1.903 5 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 5 A C 2.045 179.621 177.584 -0.012 0.000 1.191 5 A CA 2.502 54.534 52.037 -0.009 0.000 0.638 5 A CB -1.604 17.391 19.000 -0.008 0.000 0.823 5 A HN 0.124 nan 8.150 nan 0.000 0.451 6 D N 0.138 120.532 120.400 -0.009 0.000 2.286 6 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 6 D C 1.929 178.209 176.300 -0.033 0.000 1.015 6 D CA 2.084 56.078 54.000 -0.009 0.000 0.871 6 D CB -0.551 40.253 40.800 0.006 0.000 1.044 6 D HN 0.751 nan 8.370 nan 0.000 0.459 7 K N 0.078 120.453 120.400 -0.042 0.000 2.362 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 7 K C 1.860 178.416 176.600 -0.074 0.000 1.045 7 K CA 1.360 57.597 56.287 -0.083 0.000 0.936 7 K CB -0.443 32.022 32.500 -0.059 0.000 0.747 7 K HN 0.067 nan 8.250 nan 0.000 0.467 8 T N 1.426 115.956 114.554 -0.041 0.000 2.770 8 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 8 T C 1.396 176.084 174.700 -0.019 0.000 1.039 8 T CA 1.472 63.556 62.100 -0.026 0.000 1.143 8 T CB -0.276 68.584 68.868 -0.014 0.000 0.866 8 T HN 0.343 nan 8.240 nan 0.000 0.428 9 N N 1.167 119.858 118.700 -0.016 0.000 2.069 9 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 9 N C 1.874 177.388 175.510 0.007 0.000 1.031 9 N CA 0.819 53.870 53.050 0.002 0.000 0.852 9 N CB -0.870 37.618 38.487 0.003 0.000 1.018 9 N HN 0.118 nan 8.380 nan 0.000 0.423 10 V N 1.340 121.229 119.914 -0.043 0.000 2.250 10 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 10 V C 2.055 178.134 176.094 -0.025 0.000 1.060 10 V CA 1.742 63.984 62.300 -0.098 0.000 1.030 10 V CB -0.524 31.089 31.823 -0.349 0.000 0.643 10 V HN 0.360 nan 8.190 nan 0.000 0.445 11 K N 0.251 120.626 120.400 -0.041 0.000 1.991 11 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 11 K C 2.382 179.032 176.600 0.084 0.000 1.049 11 K CA 1.645 57.946 56.287 0.023 0.000 0.932 11 K CB -0.627 31.868 32.500 -0.008 0.000 0.717 11 K HN 0.467 nan 8.250 nan 0.000 0.441 12 A N 1.716 124.571 122.820 0.057 0.000 1.869 12 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 12 A C 2.443 180.084 177.584 0.094 0.000 1.203 12 A CA 2.443 54.517 52.037 0.062 0.000 0.638 12 A CB -1.050 17.977 19.000 0.046 0.000 0.831 12 A HN 0.404 nan 8.150 nan 0.000 0.450 13 A N -2.088 120.809 122.820 0.127 0.000 1.873 13 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 13 A C 2.158 179.875 177.584 0.222 0.000 1.186 13 A CA 1.328 53.469 52.037 0.173 0.000 0.616 13 A CB -0.918 18.206 19.000 0.208 0.000 0.823 13 A HN 0.848 nan 8.150 nan 0.000 0.442 14 W N 0.756 122.083 121.300 0.044 0.000 2.525 14 W HA -0.077 4.583 4.660 -0.000 0.000 0.259 14 W C 1.885 178.429 176.519 0.043 0.000 1.253 14 W CA 0.989 58.366 57.345 0.053 0.000 1.262 14 W CB -0.060 29.402 29.460 0.004 0.000 1.122 14 W HN 0.407 nan 8.180 nan 0.000 0.607 15 G N 0.630 109.494 108.800 0.106 0.000 2.396 15 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 15 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 15 G C 1.485 176.364 174.900 -0.034 0.000 1.166 15 G CA 0.401 45.511 45.100 0.017 0.000 0.793 15 G HN -0.007 nan 8.290 nan 0.000 0.533 16 K N 0.691 121.097 120.400 0.009 0.000 2.519 16 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 16 K C 2.320 178.924 176.600 0.008 0.000 1.041 16 K CA 0.375 56.675 56.287 0.023 0.000 0.954 16 K CB -0.142 32.396 32.500 0.063 0.000 0.774 16 K HN 0.347 nan 8.250 nan 0.000 0.480 17 V N -0.223 119.626 119.914 -0.108 0.000 2.283 17 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 17 V C 1.907 177.867 176.094 -0.223 0.000 1.035 17 V CA 1.584 63.772 62.300 -0.187 0.000 1.018 17 V CB -1.081 30.407 31.823 -0.558 0.000 0.658 17 V HN 0.503 nan 8.190 nan 0.000 0.459 18 G N 0.603 109.216 108.800 -0.313 0.000 2.677 18 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.321 18 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.321 18 G C 1.228 175.934 174.900 -0.323 0.000 1.181 18 G CA 1.014 45.952 45.100 -0.270 0.000 0.965 18 G HN 1.206 nan 8.290 nan 0.000 0.548 19 A N -0.928 121.647 122.820 -0.408 0.000 2.119 19 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 19 A C 1.863 179.142 177.584 -0.508 0.000 1.152 19 A CA 1.866 53.647 52.037 -0.426 0.000 0.708 19 A CB -0.493 18.240 19.000 -0.444 0.000 0.805 19 A HN 0.743 nan 8.150 nan 0.000 0.460 20 H N -0.260 118.528 119.070 -0.470 0.000 2.495 20 H HA 0.085 4.641 4.556 -0.000 0.000 0.287 20 H C 2.487 177.299 175.328 -0.861 0.000 1.033 20 H CA 0.879 56.447 56.048 -0.800 0.000 1.307 20 H CB -0.474 28.552 29.762 -1.226 0.000 1.401 20 H HN 0.522 nan 8.280 nan 0.000 0.555 21 A N 1.220 123.728 122.820 -0.519 0.000 1.915 21 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 21 A C 2.847 180.350 177.584 -0.135 0.000 1.198 21 A CA 2.130 53.956 52.037 -0.352 0.000 0.647 21 A CB -1.343 17.477 19.000 -0.298 0.000 0.825 21 A HN 0.491 nan 8.150 nan 0.000 0.456 22 G N -0.822 107.900 108.800 -0.131 0.000 2.421 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 22 G C 1.408 176.300 174.900 -0.013 0.000 1.171 22 G CA 1.027 46.103 45.100 -0.039 0.000 0.775 22 G HN 0.704 nan 8.290 nan 0.000 0.543 23 E N -0.211 119.942 120.200 -0.078 0.000 2.031 23 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 23 E C 2.227 178.915 176.600 0.147 0.000 0.994 23 E CA 1.105 57.502 56.400 -0.006 0.000 0.800 23 E CB -0.400 29.260 29.700 -0.067 0.000 0.752 23 E HN 0.686 nan 8.360 nan 0.000 0.447 24 Y N 0.778 121.061 120.300 -0.028 0.000 2.165 24 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 24 Y C 2.764 178.702 175.900 0.064 0.000 1.155 24 Y CA 0.201 58.306 58.100 0.009 0.000 1.164 24 Y CB -0.486 37.971 38.460 -0.005 0.000 0.978 24 Y HN 0.174 nan 8.280 nan 0.000 0.513 25 G N 0.267 109.213 108.800 0.244 0.000 2.491 25 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 25 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 25 G C 1.855 176.846 174.900 0.153 0.000 1.180 25 G CA 1.218 46.441 45.100 0.204 0.000 0.774 25 G HN 0.463 nan 8.290 nan 0.000 0.562 26 A N 0.496 123.393 122.820 0.128 0.000 1.933 26 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 26 A C 2.160 179.791 177.584 0.078 0.000 1.175 26 A CA 2.093 54.189 52.037 0.098 0.000 0.628 26 A CB -0.505 18.533 19.000 0.062 0.000 0.814 26 A HN 0.521 nan 8.150 nan 0.000 0.444 27 E N -0.082 120.175 120.200 0.096 0.000 2.058 27 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 27 E C 2.186 178.816 176.600 0.049 0.000 0.997 27 E CA 1.224 57.673 56.400 0.081 0.000 0.801 27 E CB -0.306 29.472 29.700 0.130 0.000 0.746 27 E HN 0.536 nan 8.360 nan 0.000 0.450 28 A N 1.205 124.059 122.820 0.057 0.000 1.873 28 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 28 A C 2.263 179.821 177.584 -0.043 0.000 1.193 28 A CA 1.694 53.738 52.037 0.011 0.000 0.629 28 A CB -0.992 18.036 19.000 0.047 0.000 0.826 28 A HN 0.356 nan 8.150 nan 0.000 0.447 29 L N -0.973 120.229 121.223 -0.036 0.000 1.990 29 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 29 L C 2.753 179.555 176.870 -0.114 0.000 1.072 29 L CA 2.191 56.938 54.840 -0.154 0.000 0.755 29 L CB -0.554 41.516 42.059 0.019 0.000 0.889 29 L HN 0.679 nan 8.230 nan 0.000 0.432 30 E N 0.224 120.472 120.200 0.081 0.000 2.038 30 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 30 E C 2.323 178.978 176.600 0.092 0.000 1.000 30 E CA 1.372 57.868 56.400 0.161 0.000 0.803 30 E CB 0.002 29.746 29.700 0.074 0.000 0.750 30 E HN 0.304 nan 8.360 nan 0.000 0.448 31 R N -0.064 120.449 120.500 0.022 0.000 2.117 31 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 31 R C 2.545 178.847 176.300 0.003 0.000 1.143 31 R CA 1.945 58.045 56.100 -0.000 0.000 0.968 31 R CB -0.389 29.892 30.300 -0.032 0.000 0.863 31 R HN 0.399 nan 8.270 nan 0.000 0.444 32 M N -0.075 119.496 119.600 -0.048 0.000 2.064 32 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 32 M C 1.539 177.848 176.300 0.015 0.000 1.073 32 M CA 1.802 57.095 55.300 -0.012 0.000 1.124 32 M CB -0.108 32.327 32.600 -0.274 0.000 1.326 32 M HN 0.001 nan 8.290 nan 0.000 0.410 33 F N 0.828 120.811 119.950 0.055 0.000 2.154 33 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 33 F C 2.196 178.011 175.800 0.026 0.000 1.087 33 F CA 1.434 59.456 58.000 0.037 0.000 1.274 33 F CB -1.044 37.944 39.000 -0.020 0.000 1.009 33 F HN 0.184 nan 8.300 nan 0.000 0.485 34 L N -1.242 120.086 121.223 0.175 0.000 2.044 34 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 34 L C 2.471 179.311 176.870 -0.050 0.000 1.075 34 L CA 1.406 56.284 54.840 0.063 0.000 0.747 34 L CB -0.623 41.461 42.059 0.043 0.000 0.903 34 L HN 0.070 nan 8.230 nan 0.000 0.435 35 S N -0.712 114.890 115.700 -0.163 0.000 2.371 35 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 35 S C 0.423 174.603 174.600 -0.701 0.000 1.029 35 S CA 0.874 58.773 58.200 -0.502 0.000 0.978 35 S CB -0.052 62.696 63.200 -0.754 0.000 0.833 35 S HN 0.199 nan 8.310 nan 0.000 0.466 36 F N 0.976 120.951 119.950 0.041 0.000 2.371 36 F HA 0.414 4.941 4.527 -0.000 0.000 0.343 36 F C -2.222 173.626 175.800 0.080 0.000 1.150 36 F CA -2.437 55.592 58.000 0.047 0.000 1.220 36 F CB 0.793 39.809 39.000 0.026 0.000 1.475 36 F HN -0.029 nan 8.300 nan 0.000 0.521 37 P HA -0.244 nan 4.420 nan 0.000 0.217 37 P C 2.110 179.529 177.300 0.198 0.000 1.151 37 P CA 1.799 64.999 63.100 0.167 0.000 0.849 37 P CB 0.164 31.923 31.700 0.099 0.000 0.787 38 T N -1.175 113.492 114.554 0.189 0.000 2.760 38 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 38 T C 1.661 176.506 174.700 0.242 0.000 1.047 38 T CA 2.409 64.618 62.100 0.181 0.000 1.139 38 T CB -1.251 67.715 68.868 0.162 0.000 0.855 38 T HN 0.266 nan 8.240 nan 0.000 0.471 39 T N -0.571 114.152 114.554 0.282 0.000 3.007 39 T HA 0.032 4.382 4.350 -0.000 0.000 0.270 39 T C 1.786 176.803 174.700 0.527 0.000 1.107 39 T CA 0.762 63.068 62.100 0.343 0.000 1.118 39 T CB -0.340 68.642 68.868 0.190 0.000 0.889 39 T HN 0.492 nan 8.240 nan 0.000 0.506 40 K N 0.854 121.530 120.400 0.461 0.000 2.362 40 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 40 K C 2.237 179.010 176.600 0.288 0.000 1.046 40 K CA 1.176 57.700 56.287 0.395 0.000 0.952 40 K CB -0.478 32.136 32.500 0.190 0.000 0.753 40 K HN 0.360 nan 8.250 nan 0.000 0.466 41 T N 0.706 115.396 114.554 0.228 0.000 2.849 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 41 T C 1.255 175.919 174.700 -0.061 0.000 1.066 41 T CA 1.267 63.395 62.100 0.047 0.000 1.130 41 T CB -0.230 68.603 68.868 -0.059 0.000 0.864 41 T HN 0.296 nan 8.240 nan 0.000 0.481 42 Y N -0.675 119.619 120.300 -0.010 0.000 2.544 42 Y HA 0.227 4.777 4.550 -0.000 0.000 0.286 42 Y C 0.342 175.903 175.900 -0.564 0.000 1.141 42 Y CA 0.010 57.940 58.100 -0.284 0.000 1.299 42 Y CB 0.103 38.315 38.460 -0.413 0.000 1.030 42 Y HN 0.156 nan 8.280 nan 0.000 0.543 43 F N 0.645 120.566 119.950 -0.048 0.000 2.523 43 F HA 0.322 4.849 4.527 -0.000 0.000 0.322 43 F C -1.754 173.871 175.800 -0.291 0.000 1.361 43 F CA -2.756 55.002 58.000 -0.403 0.000 1.151 43 F CB 0.469 38.992 39.000 -0.795 0.000 1.391 43 F HN -0.135 nan 8.300 nan 0.000 0.566 44 P HA -0.234 nan 4.420 nan 0.000 0.213 44 P C 1.634 179.016 177.300 0.136 0.000 1.170 44 P CA 1.982 65.151 63.100 0.115 0.000 0.893 44 P CB -0.126 31.658 31.700 0.140 0.000 0.784 45 H N -1.043 118.109 119.070 0.136 0.000 2.489 45 H HA 0.002 4.558 4.556 -0.000 0.000 0.295 45 H C 1.049 176.548 175.328 0.284 0.000 1.082 45 H CA 0.109 56.269 56.048 0.187 0.000 1.295 45 H CB -1.885 27.997 29.762 0.201 0.000 1.380 45 H HN 0.155 nan 8.280 nan 0.000 0.548 46 F N 1.960 121.642 119.950 -0.447 0.000 2.539 46 F HA -0.009 4.518 4.527 -0.000 0.000 0.340 46 F C 0.978 176.668 175.800 -0.183 0.000 1.185 46 F CA -0.373 57.440 58.000 -0.312 0.000 1.333 46 F CB 0.525 39.301 39.000 -0.373 0.000 1.152 46 F HN 0.116 nan 8.300 nan 0.000 0.602 47 D N 3.161 123.500 120.400 -0.102 0.000 2.329 47 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 47 D C -0.228 175.993 176.300 -0.133 0.000 1.088 47 D CA -0.375 53.562 54.000 -0.105 0.000 0.835 47 D CB 1.000 41.722 40.800 -0.130 0.000 1.078 47 D HN 0.199 nan 8.370 nan 0.000 0.495 48 L N 3.071 124.220 121.223 -0.123 0.000 2.818 48 L HA 0.139 4.479 4.340 -0.000 0.000 0.243 48 L C 1.139 177.952 176.870 -0.095 0.000 1.185 48 L CA -0.063 54.672 54.840 -0.175 0.000 0.988 48 L CB -1.504 40.385 42.059 -0.284 0.000 1.292 48 L HN 0.412 nan 8.230 nan 0.000 0.519 49 S N -1.619 114.047 115.700 -0.057 0.000 2.641 49 S HA -0.086 4.384 4.470 -0.000 0.000 0.251 49 S C 1.428 176.039 174.600 0.018 0.000 1.332 49 S CA 0.362 58.561 58.200 -0.003 0.000 0.968 49 S CB 0.521 63.724 63.200 0.005 0.000 0.987 49 S HN 0.447 nan 8.310 nan 0.000 0.587 50 H N 0.028 119.090 119.070 -0.013 0.000 2.333 50 H HA 0.140 4.696 4.556 -0.000 0.000 0.302 50 H C 2.149 177.478 175.328 0.001 0.000 1.075 50 H CA 2.076 58.125 56.048 0.001 0.000 1.348 50 H CB -0.905 28.859 29.762 0.004 0.000 1.393 50 H HN 0.683 nan 8.280 nan 0.000 0.509 51 G N -0.653 108.166 108.800 0.033 0.000 2.453 51 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 51 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 51 G C 0.439 175.303 174.900 -0.060 0.000 1.147 51 G CA 0.423 45.514 45.100 -0.016 0.000 0.802 51 G HN 0.484 nan 8.290 nan 0.000 0.535 52 S N 0.403 116.065 115.700 -0.062 0.000 4.620 52 S HA -0.037 4.433 4.470 -0.000 0.000 0.552 52 S C 1.718 176.259 174.600 -0.098 0.000 0.994 52 S CA 0.572 58.717 58.200 -0.092 0.000 0.991 52 S CB 0.000 63.128 63.200 -0.121 0.000 1.522 52 S HN 0.857 nan 8.310 nan 0.000 0.402 53 A N 4.903 127.666 122.820 -0.096 0.000 2.014 53 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 53 A C 2.068 179.586 177.584 -0.111 0.000 1.163 53 A CA 1.441 53.429 52.037 -0.081 0.000 0.652 53 A CB -0.361 18.601 19.000 -0.064 0.000 0.808 53 A HN 0.927 nan 8.150 nan 0.000 0.449 54 Q N -0.516 119.154 119.800 -0.217 0.000 2.084 54 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 54 Q C 2.109 177.981 176.000 -0.213 0.000 0.978 54 Q CA 1.769 57.346 55.803 -0.376 0.000 0.844 54 Q CB -0.232 27.977 28.738 -0.882 0.000 0.898 54 Q HN 0.519 nan 8.270 nan 0.000 0.426 55 V N 0.614 120.439 119.914 -0.148 0.000 2.323 55 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 55 V C 2.144 178.280 176.094 0.070 0.000 1.041 55 V CA 1.743 64.065 62.300 0.036 0.000 1.025 55 V CB -0.418 31.402 31.823 -0.005 0.000 0.656 55 V HN 0.206 nan 8.190 nan 0.000 0.451 56 K N 1.026 121.428 120.400 0.002 0.000 2.063 56 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 56 K C 1.982 178.605 176.600 0.039 0.000 1.048 56 K CA 1.834 58.127 56.287 0.009 0.000 0.928 56 K CB -0.936 31.550 32.500 -0.022 0.000 0.713 56 K HN 0.448 nan 8.250 nan 0.000 0.442 57 G N -1.151 107.671 108.800 0.036 0.000 2.396 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 57 G C 1.502 176.467 174.900 0.108 0.000 1.166 57 G CA 0.553 45.683 45.100 0.049 0.000 0.793 57 G HN 0.399 nan 8.290 nan 0.000 0.533 58 H N 1.317 120.449 119.070 0.103 0.000 2.495 58 H HA -0.011 4.545 4.556 -0.000 0.000 0.287 58 H C 2.628 178.055 175.328 0.165 0.000 1.033 58 H CA 1.215 57.382 56.048 0.198 0.000 1.307 58 H CB -0.269 29.710 29.762 0.362 0.000 1.401 58 H HN 0.307 nan 8.280 nan 0.000 0.555 59 G N 0.563 109.516 108.800 0.255 0.000 2.432 59 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 59 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 59 G C 1.855 176.842 174.900 0.146 0.000 1.135 59 G CA 0.630 45.847 45.100 0.195 0.000 0.767 59 G HN 0.355 nan 8.290 nan 0.000 0.550 60 K N 0.449 120.907 120.400 0.098 0.000 2.116 60 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 60 K C 2.410 179.052 176.600 0.070 0.000 1.052 60 K CA 0.772 57.101 56.287 0.070 0.000 0.952 60 K CB -0.155 32.367 32.500 0.036 0.000 0.729 60 K HN 0.149 nan 8.250 nan 0.000 0.446 61 K N 0.319 120.736 120.400 0.029 0.000 2.074 61 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 61 K C 1.953 178.583 176.600 0.050 0.000 1.048 61 K CA 1.725 58.001 56.287 -0.018 0.000 0.926 61 K CB -0.065 32.308 32.500 -0.211 0.000 0.713 61 K HN 0.014 nan 8.250 nan 0.000 0.444 62 V N 0.879 120.858 119.914 0.108 0.000 2.453 62 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 62 V C 2.286 178.492 176.094 0.187 0.000 1.048 62 V CA 1.761 64.163 62.300 0.169 0.000 1.049 62 V CB -0.543 31.415 31.823 0.225 0.000 0.672 62 V HN 0.345 nan 8.190 nan 0.000 0.457 63 A N 0.232 123.176 122.820 0.208 0.000 1.865 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 63 A C 2.041 179.804 177.584 0.299 0.000 1.191 63 A CA 2.144 54.357 52.037 0.293 0.000 0.623 63 A CB -0.744 18.386 19.000 0.217 0.000 0.826 63 A HN 0.533 nan 8.150 nan 0.000 0.444 64 D N 0.053 120.568 120.400 0.191 0.000 2.123 64 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 64 D C 2.240 178.639 176.300 0.164 0.000 0.992 64 D CA 1.575 55.674 54.000 0.164 0.000 0.833 64 D CB -0.436 40.426 40.800 0.104 0.000 0.954 64 D HN 0.452 nan 8.370 nan 0.000 0.455 65 A N 0.995 123.901 122.820 0.143 0.000 1.908 65 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 65 A C 2.460 180.108 177.584 0.107 0.000 1.181 65 A CA 1.025 53.134 52.037 0.119 0.000 0.627 65 A CB -0.818 18.248 19.000 0.109 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.445 66 L N -0.979 120.312 121.223 0.113 0.000 2.046 66 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 66 L C 2.811 179.674 176.870 -0.012 0.000 1.077 66 L CA 1.700 56.544 54.840 0.007 0.000 0.747 66 L CB -0.990 41.007 42.059 -0.104 0.000 0.896 66 L HN 0.342 nan 8.230 nan 0.000 0.432 67 T N -0.385 114.298 114.554 0.215 0.000 2.652 67 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 67 T C 1.826 176.592 174.700 0.111 0.000 1.039 67 T CA 1.767 64.059 62.100 0.320 0.000 1.153 67 T CB -0.392 68.712 68.868 0.393 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.428 68 N N 1.605 120.366 118.700 0.102 0.000 2.069 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 68 N C 2.034 177.572 175.510 0.048 0.000 1.031 68 N CA 1.778 54.867 53.050 0.064 0.000 0.852 68 N CB -0.340 38.227 38.487 0.135 0.000 1.018 68 N HN 0.396 nan 8.380 nan 0.000 0.423 69 A N 0.522 123.396 122.820 0.089 0.000 2.015 69 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 69 A C 2.521 180.161 177.584 0.095 0.000 1.163 69 A CA 1.040 53.152 52.037 0.125 0.000 0.646 69 A CB -0.467 18.615 19.000 0.135 0.000 0.806 69 A HN 0.212 nan 8.150 nan 0.000 0.448 70 V N -0.379 119.521 119.914 -0.024 0.000 2.453 70 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 70 V C 2.965 178.975 176.094 -0.141 0.000 1.048 70 V CA 1.667 63.844 62.300 -0.204 0.000 1.049 70 V CB -1.056 30.587 31.823 -0.301 0.000 0.672 70 V HN 0.609 nan 8.190 nan 0.000 0.457 71 A N -0.361 122.370 122.820 -0.148 0.000 1.832 71 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 71 A C 1.730 179.153 177.584 -0.268 0.000 1.200 71 A CA 1.381 53.261 52.037 -0.262 0.000 0.610 71 A CB -0.687 18.041 19.000 -0.453 0.000 0.842 71 A HN 0.653 nan 8.150 nan 0.000 0.444 72 H N 0.048 119.133 119.070 0.025 0.000 2.813 72 H HA 0.180 4.736 4.556 -0.000 0.000 0.312 72 H C 1.620 176.964 175.328 0.026 0.000 1.228 72 H CA 0.440 56.502 56.048 0.023 0.000 1.154 72 H CB -0.556 29.222 29.762 0.026 0.000 1.418 72 H HN 0.258 nan 8.280 nan 0.000 0.525 73 V N 1.061 121.016 119.914 0.069 0.000 2.278 73 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 73 V C 1.299 177.435 176.094 0.070 0.000 1.062 73 V CA 2.155 64.493 62.300 0.064 0.000 1.038 73 V CB 0.015 31.831 31.823 -0.011 0.000 0.646 73 V HN 0.346 nan 8.190 nan 0.000 0.447 74 D N 0.186 120.620 120.400 0.057 0.000 2.379 74 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 74 D C 0.193 176.522 176.300 0.049 0.000 1.088 74 D CA 1.094 55.122 54.000 0.046 0.000 0.925 74 D CB -0.196 40.626 40.800 0.037 0.000 0.888 74 D HN 0.691 nan 8.370 nan 0.000 0.529 75 D N -0.614 119.826 120.400 0.067 0.000 2.684 75 D HA 0.076 4.716 4.640 -0.000 0.000 0.233 75 D C 0.586 176.921 176.300 0.058 0.000 1.374 75 D CA -0.162 53.867 54.000 0.048 0.000 0.906 75 D CB -0.034 40.786 40.800 0.033 0.000 1.526 75 D HN -0.191 nan 8.370 nan 0.000 0.518 76 M N 1.369 120.998 119.600 0.048 0.000 2.552 76 M HA 0.153 4.633 4.480 -0.000 0.000 0.264 76 M C -0.909 175.397 176.300 0.011 0.000 1.159 76 M CA 0.296 55.623 55.300 0.044 0.000 1.176 76 M CB -0.493 32.132 32.600 0.042 0.000 1.327 76 M HN 0.193 nan 8.290 nan 0.000 0.481 77 P HA -0.114 nan 4.420 nan 0.000 0.226 77 P C 0.084 177.374 177.300 -0.016 0.000 1.146 77 P CA 1.504 64.593 63.100 -0.018 0.000 0.773 77 P CB -0.177 31.511 31.700 -0.020 0.000 0.772 78 N N 0.166 118.858 118.700 -0.013 0.000 2.508 78 N HA 0.091 4.831 4.740 -0.000 0.000 0.186 78 N C 1.938 177.432 175.510 -0.026 0.000 1.034 78 N CA 1.002 54.038 53.050 -0.024 0.000 0.885 78 N CB -1.022 37.443 38.487 -0.035 0.000 1.135 78 N HN -0.028 nan 8.380 nan 0.000 0.435 79 A N 0.311 123.119 122.820 -0.021 0.000 2.067 79 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 79 A C 1.586 179.186 177.584 0.027 0.000 1.158 79 A CA 1.025 53.057 52.037 -0.008 0.000 0.661 79 A CB -0.433 18.596 19.000 0.049 0.000 0.801 79 A HN 0.233 nan 8.150 nan 0.000 0.452 80 L N -0.533 120.702 121.223 0.021 0.000 2.701 80 L HA 0.032 4.372 4.340 -0.000 0.000 0.238 80 L C 2.291 179.172 176.870 0.019 0.000 1.106 80 L CA 0.718 55.573 54.840 0.025 0.000 0.898 80 L CB -0.058 42.006 42.059 0.008 0.000 1.188 80 L HN 0.411 nan 8.230 nan 0.000 0.508 81 S N 0.974 116.676 115.700 0.005 0.000 2.461 81 S HA -0.251 4.219 4.470 -0.000 0.000 0.246 81 S C 1.962 176.572 174.600 0.017 0.000 1.007 81 S CA 1.192 59.393 58.200 0.001 0.000 0.976 81 S CB -0.317 62.879 63.200 -0.007 0.000 0.763 81 S HN 0.416 nan 8.310 nan 0.000 0.508 82 A N 1.586 124.424 122.820 0.030 0.000 1.930 82 A HA 0.343 4.663 4.320 -0.000 0.000 0.215 82 A C 2.232 179.856 177.584 0.067 0.000 1.176 82 A CA 0.880 52.940 52.037 0.039 0.000 0.632 82 A CB -0.537 18.486 19.000 0.038 0.000 0.819 82 A HN 0.530 nan 8.150 nan 0.000 0.445 83 L N -0.308 120.975 121.223 0.099 0.000 2.179 83 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 83 L C 2.726 179.727 176.870 0.218 0.000 1.096 83 L CA 0.983 55.942 54.840 0.198 0.000 0.779 83 L CB -0.379 41.810 42.059 0.217 0.000 0.922 83 L HN 0.299 nan 8.230 nan 0.000 0.443 84 S N -0.000 115.757 115.700 0.095 0.000 2.353 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 84 S C 1.559 176.187 174.600 0.046 0.000 1.035 84 S CA 1.578 59.800 58.200 0.036 0.000 1.025 84 S CB -0.353 62.831 63.200 -0.028 0.000 0.902 84 S HN 0.461 nan 8.310 nan 0.000 0.440 85 D N 1.067 121.494 120.400 0.045 0.000 2.133 85 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 85 D C 1.974 178.312 176.300 0.064 0.000 0.997 85 D CA 0.935 54.969 54.000 0.056 0.000 0.840 85 D CB -0.352 40.469 40.800 0.035 0.000 0.947 85 D HN 0.216 nan 8.370 nan 0.000 0.452 86 L N 0.723 121.981 121.223 0.059 0.000 1.976 86 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 86 L C 2.124 178.999 176.870 0.009 0.000 1.071 86 L CA 1.974 56.819 54.840 0.008 0.000 0.746 86 L CB -0.856 41.184 42.059 -0.031 0.000 0.890 86 L HN -0.005 nan 8.230 nan 0.000 0.432 87 H N -0.835 118.287 119.070 0.088 0.000 2.389 87 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 87 H C 2.013 177.427 175.328 0.144 0.000 1.081 87 H CA 1.509 57.643 56.048 0.144 0.000 1.345 87 H CB -0.163 29.744 29.762 0.243 0.000 1.393 87 H HN 0.528 nan 8.280 nan 0.000 0.520 88 A N -0.581 122.313 122.820 0.123 0.000 1.862 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.211 88 A C 1.960 179.536 177.584 -0.013 0.000 1.220 88 A CA 1.298 53.244 52.037 -0.152 0.000 0.616 88 A CB -0.638 18.050 19.000 -0.521 0.000 0.878 88 A HN 0.549 nan 8.150 nan 0.000 0.453 89 H N -1.235 117.792 119.070 -0.072 0.000 2.415 89 H HA 0.099 4.655 4.556 -0.000 0.000 0.297 89 H C 2.155 177.492 175.328 0.016 0.000 1.048 89 H CA 1.198 57.232 56.048 -0.023 0.000 1.365 89 H CB 0.177 29.916 29.762 -0.038 0.000 1.421 89 H HN 0.435 nan 8.280 nan 0.000 0.533 90 K N 0.344 120.819 120.400 0.125 0.000 2.078 90 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 90 K C 1.855 178.493 176.600 0.064 0.000 1.043 90 K CA 0.660 56.970 56.287 0.039 0.000 0.960 90 K CB 0.255 32.743 32.500 -0.020 0.000 0.761 90 K HN 0.245 nan 8.250 nan 0.000 0.448 91 L N 0.342 121.612 121.223 0.078 0.000 2.307 91 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 91 L C 0.260 177.248 176.870 0.197 0.000 1.099 91 L CA 0.098 54.999 54.840 0.101 0.000 0.816 91 L CB -0.133 41.965 42.059 0.065 0.000 0.952 91 L HN 0.193 nan 8.230 nan 0.000 0.455 92 R N 0.451 121.106 120.500 0.258 0.000 3.079 92 R HA -0.122 4.218 4.340 -0.000 0.000 0.254 92 R C -0.821 175.720 176.300 0.402 0.000 0.900 92 R CA -0.212 56.102 56.100 0.356 0.000 0.641 92 R CB -1.785 28.666 30.300 0.251 0.000 1.307 92 R HN 0.043 nan 8.270 nan 0.000 0.477 93 V N 1.399 121.593 119.914 0.465 0.000 2.530 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.282 93 V C 0.984 177.252 176.094 0.289 0.000 1.048 93 V CA -0.345 62.168 62.300 0.355 0.000 0.997 93 V CB 1.455 33.346 31.823 0.114 0.000 0.987 93 V HN 0.254 nan 8.190 nan 0.000 0.477 94 D N 6.708 127.225 120.400 0.196 0.000 2.412 94 D HA 0.082 4.722 4.640 -0.000 0.000 0.257 94 D C -1.413 174.955 176.300 0.112 0.000 1.217 94 D CA -1.486 52.564 54.000 0.083 0.000 0.897 94 D CB 1.796 42.654 40.800 0.097 0.000 1.132 94 D HN 0.267 nan 8.370 nan 0.000 0.493 95 P HA -0.233 nan 4.420 nan 0.000 0.218 95 P C 1.566 178.983 177.300 0.196 0.000 1.152 95 P CA 0.658 63.872 63.100 0.191 0.000 0.857 95 P CB 0.196 31.883 31.700 -0.021 0.000 0.787 96 V N -0.321 119.630 119.914 0.062 0.000 2.469 96 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 96 V C 1.699 177.772 176.094 -0.035 0.000 1.064 96 V CA 2.347 64.651 62.300 0.007 0.000 1.066 96 V CB -1.320 30.491 31.823 -0.020 0.000 0.667 96 V HN 0.134 nan 8.190 nan 0.000 0.461 97 N N -0.422 118.237 118.700 -0.068 0.000 2.166 97 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 97 N C 1.686 177.045 175.510 -0.252 0.000 1.019 97 N CA 1.741 54.657 53.050 -0.222 0.000 0.856 97 N CB -0.362 37.903 38.487 -0.370 0.000 0.993 97 N HN 0.561 nan 8.380 nan 0.000 0.426 98 F N 1.554 121.423 119.950 -0.135 0.000 2.202 98 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 98 F C 2.145 177.869 175.800 -0.127 0.000 1.082 98 F CA 1.067 58.991 58.000 -0.127 0.000 1.313 98 F CB -0.109 38.827 39.000 -0.107 0.000 1.024 98 F HN -0.035 nan 8.300 nan 0.000 0.495 99 K N 0.142 120.564 120.400 0.035 0.000 2.097 99 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 99 K C 1.928 178.460 176.600 -0.113 0.000 1.050 99 K CA 1.106 57.372 56.287 -0.035 0.000 0.938 99 K CB -0.332 32.132 32.500 -0.059 0.000 0.718 99 K HN 0.307 nan 8.250 nan 0.000 0.442 100 L N 0.518 121.599 121.223 -0.236 0.000 2.217 100 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 100 L C 2.232 178.975 176.870 -0.212 0.000 1.107 100 L CA 0.326 54.920 54.840 -0.410 0.000 0.783 100 L CB -0.229 41.413 42.059 -0.695 0.000 0.919 100 L HN 0.121 nan 8.230 nan 0.000 0.442 101 L N -1.255 119.869 121.223 -0.164 0.000 2.240 101 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 101 L C 2.402 179.249 176.870 -0.039 0.000 1.106 101 L CA 1.345 56.114 54.840 -0.117 0.000 0.793 101 L CB -0.190 41.777 42.059 -0.153 0.000 0.927 101 L HN 0.032 nan 8.230 nan 0.000 0.446 102 S N -1.499 114.197 115.700 -0.008 0.000 2.387 102 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 102 S C 1.898 176.553 174.600 0.091 0.000 1.026 102 S CA 1.048 59.268 58.200 0.034 0.000 0.972 102 S CB -0.561 62.659 63.200 0.032 0.000 0.814 102 S HN 0.674 nan 8.310 nan 0.000 0.477 103 H N 0.093 119.157 119.070 -0.009 0.000 2.321 103 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 103 H C 1.821 177.169 175.328 0.034 0.000 1.087 103 H CA 1.695 57.759 56.048 0.026 0.000 1.319 103 H CB -0.194 29.581 29.762 0.022 0.000 1.379 103 H HN 0.383 nan 8.280 nan 0.000 0.501 104 C N 0.657 119.878 119.300 -0.131 0.000 2.432 104 C HA -0.068 4.392 4.460 -0.000 0.000 0.280 104 C C 2.792 177.714 174.990 -0.114 0.000 1.353 104 C CA 0.181 59.087 59.018 -0.186 0.000 1.766 104 C CB -0.982 26.720 27.740 -0.064 0.000 1.924 104 C HN 0.515 nan 8.230 nan 0.000 0.509 105 L N 0.182 121.385 121.223 -0.035 0.000 2.217 105 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 105 L C 2.168 179.051 176.870 0.021 0.000 1.107 105 L CA 1.680 56.540 54.840 0.033 0.000 0.783 105 L CB -0.480 41.627 42.059 0.082 0.000 0.919 105 L HN 0.303 nan 8.230 nan 0.000 0.442 106 L N -2.504 118.711 121.223 -0.014 0.000 2.162 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 106 L C 2.292 178.991 176.870 -0.284 0.000 1.086 106 L CA 0.319 55.133 54.840 -0.044 0.000 0.778 106 L CB -0.390 41.720 42.059 0.085 0.000 0.928 106 L HN -0.003 nan 8.230 nan 0.000 0.446 107 V N -0.278 119.463 119.914 -0.288 0.000 2.490 107 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 107 V C 2.493 178.374 176.094 -0.354 0.000 1.061 107 V CA 2.264 64.355 62.300 -0.348 0.000 1.064 107 V CB -0.766 30.848 31.823 -0.348 0.000 0.670 107 V HN 0.487 nan 8.190 nan 0.000 0.461 108 T N 0.027 114.414 114.554 -0.278 0.000 2.809 108 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 108 T C 1.794 176.268 174.700 -0.376 0.000 1.039 108 T CA 0.967 62.899 62.100 -0.279 0.000 1.141 108 T CB -0.288 68.499 68.868 -0.135 0.000 0.869 108 T HN 0.199 nan 8.240 nan 0.000 0.437 109 L N 1.052 122.093 121.223 -0.304 0.000 2.353 109 L HA 0.117 4.457 4.340 -0.000 0.000 0.220 109 L C 2.227 178.846 176.870 -0.419 0.000 1.133 109 L CA 0.822 55.504 54.840 -0.263 0.000 0.798 109 L CB -0.684 41.371 42.059 -0.007 0.000 0.922 109 L HN 0.264 nan 8.230 nan 0.000 0.445 110 A N -2.092 120.309 122.820 -0.699 0.000 2.387 110 A HA 0.586 4.906 4.320 -0.000 0.000 0.234 110 A C 1.891 179.184 177.584 -0.484 0.000 1.253 110 A CA 0.618 52.158 52.037 -0.829 0.000 0.894 110 A CB -0.184 17.945 19.000 -1.452 0.000 0.963 110 A HN 0.231 nan 8.150 nan 0.000 0.508 111 A N -1.748 120.775 122.820 -0.495 0.000 2.324 111 A HA 0.279 4.599 4.320 -0.000 0.000 0.220 111 A C 1.460 178.697 177.584 -0.579 0.000 1.209 111 A CA 0.333 52.059 52.037 -0.518 0.000 0.918 111 A CB -0.057 18.572 19.000 -0.619 0.000 0.959 111 A HN 0.451 nan 8.150 nan 0.000 0.507 112 H N -1.139 117.751 119.070 -0.299 0.000 3.017 112 H HA 0.374 4.930 4.556 -0.000 0.000 0.255 112 H C -0.127 175.112 175.328 -0.149 0.000 0.990 112 H CA 0.371 56.264 56.048 -0.259 0.000 1.205 112 H CB 0.637 30.098 29.762 -0.502 0.000 1.460 112 H HN 0.279 nan 8.280 nan 0.000 0.478 113 L N 3.198 124.398 121.223 -0.039 0.000 2.783 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 113 L C -1.766 175.130 176.870 0.043 0.000 1.398 113 L CA -1.036 53.822 54.840 0.030 0.000 0.802 113 L CB 1.587 43.694 42.059 0.081 0.000 1.126 113 L HN -0.077 nan 8.230 nan 0.000 0.529 114 P HA -0.127 nan 4.420 nan 0.000 0.230 114 P C 1.233 178.582 177.300 0.081 0.000 1.158 114 P CA 0.908 64.031 63.100 0.039 0.000 0.769 114 P CB 0.573 32.270 31.700 -0.005 0.000 0.807 115 A N 0.390 123.251 122.820 0.070 0.000 1.975 115 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 115 A C 2.118 179.754 177.584 0.086 0.000 1.170 115 A CA 0.965 53.042 52.037 0.067 0.000 0.656 115 A CB -0.435 18.595 19.000 0.051 0.000 0.821 115 A HN 0.041 nan 8.150 nan 0.000 0.449 116 E N -1.092 119.177 120.200 0.116 0.000 2.216 116 E HA 0.064 4.413 4.350 -0.000 0.000 0.192 116 E C -0.253 176.450 176.600 0.172 0.000 0.973 116 E CA -0.068 56.411 56.400 0.131 0.000 0.851 116 E CB -0.285 29.501 29.700 0.144 0.000 0.804 116 E HN 0.491 nan 8.360 nan 0.000 0.477 117 F N 3.770 123.739 119.950 0.031 0.000 2.604 117 F HA 0.014 4.541 4.527 -0.000 0.000 0.337 117 F C 0.628 176.460 175.800 0.054 0.000 1.294 117 F CA -0.006 58.014 58.000 0.033 0.000 1.066 117 F CB -0.240 38.752 39.000 -0.013 0.000 1.391 117 F HN -0.238 nan 8.300 nan 0.000 0.652 118 T N 2.263 116.750 114.554 -0.112 0.000 2.950 118 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 118 T C -1.875 172.722 174.700 -0.170 0.000 1.035 118 T CA -2.220 59.832 62.100 -0.081 0.000 1.028 118 T CB 1.986 70.837 68.868 -0.030 0.000 1.109 118 T HN 0.074 nan 8.240 nan 0.000 0.514 119 P HA -0.096 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.845 177.300 -0.131 0.000 1.153 119 P CA 1.789 64.822 63.100 -0.112 0.000 0.858 119 P CB -0.243 31.417 31.700 -0.067 0.000 0.789 120 A N -1.029 121.737 122.820 -0.090 0.000 1.930 120 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 120 A C 2.277 179.821 177.584 -0.066 0.000 1.175 120 A CA 1.754 53.750 52.037 -0.068 0.000 0.627 120 A CB -1.546 17.429 19.000 -0.041 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.719 119.144 119.914 -0.086 0.000 2.302 121 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 121 V C 2.379 178.421 176.094 -0.086 0.000 1.036 121 V CA 1.995 64.257 62.300 -0.065 0.000 1.020 121 V CB -1.193 30.598 31.823 -0.055 0.000 0.657 121 V HN 0.848 nan 8.190 nan 0.000 0.453 122 H N 0.606 119.399 119.070 -0.462 0.000 2.362 122 H HA -0.273 4.283 4.556 -0.000 0.000 0.294 122 H C 2.158 177.380 175.328 -0.178 0.000 1.113 122 H CA 1.666 57.366 56.048 -0.579 0.000 1.253 122 H CB 0.088 29.309 29.762 -0.902 0.000 1.363 122 H HN 0.427 nan 8.280 nan 0.000 0.494 123 A N -0.260 122.505 122.820 -0.092 0.000 2.015 123 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 123 A C 2.524 180.112 177.584 0.006 0.000 1.163 123 A CA 1.495 53.478 52.037 -0.091 0.000 0.646 123 A CB -0.345 18.584 19.000 -0.118 0.000 0.806 123 A HN 0.488 nan 8.150 nan 0.000 0.448 124 S N -0.342 115.374 115.700 0.026 0.000 2.388 124 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 124 S C 1.628 176.305 174.600 0.129 0.000 1.034 124 S CA 1.091 59.324 58.200 0.056 0.000 0.963 124 S CB -0.301 62.916 63.200 0.027 0.000 0.827 124 S HN 0.391 nan 8.310 nan 0.000 0.481 125 L N 2.215 123.537 121.223 0.166 0.000 2.201 125 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 125 L C 2.220 179.243 176.870 0.255 0.000 1.105 125 L CA 1.367 56.366 54.840 0.265 0.000 0.775 125 L CB -0.569 41.664 42.059 0.290 0.000 0.913 125 L HN 0.336 nan 8.230 nan 0.000 0.440 126 D N 0.142 120.662 120.400 0.201 0.000 2.097 126 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 126 D C 1.953 178.309 176.300 0.093 0.000 0.984 126 D CA 1.113 55.203 54.000 0.150 0.000 0.826 126 D CB 0.283 41.169 40.800 0.144 0.000 0.973 126 D HN 0.314 nan 8.370 nan 0.000 0.460 127 K N -0.290 120.166 120.400 0.094 0.000 2.063 127 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 127 K C 2.168 178.825 176.600 0.096 0.000 1.048 127 K CA 0.975 57.304 56.287 0.070 0.000 0.928 127 K CB -0.370 32.169 32.500 0.065 0.000 0.713 127 K HN 0.157 nan 8.250 nan 0.000 0.442 128 F N 2.141 122.084 119.950 -0.012 0.000 2.026 128 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 128 F C 1.795 177.570 175.800 -0.042 0.000 1.133 128 F CA 1.435 59.414 58.000 -0.034 0.000 1.188 128 F CB -0.688 38.283 39.000 -0.048 0.000 0.968 128 F HN -0.128 nan 8.300 nan 0.000 0.476 129 L N 0.161 121.134 121.223 -0.415 0.000 2.189 129 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 129 L C 2.734 179.435 176.870 -0.282 0.000 1.097 129 L CA 1.072 55.623 54.840 -0.482 0.000 0.764 129 L CB -1.331 40.621 42.059 -0.179 0.000 0.900 129 L HN 0.372 nan 8.230 nan 0.000 0.436 130 A N -0.160 122.568 122.820 -0.153 0.000 1.858 130 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 130 A C 2.520 180.022 177.584 -0.136 0.000 1.190 130 A CA 2.165 54.141 52.037 -0.101 0.000 0.617 130 A CB -0.697 18.276 19.000 -0.045 0.000 0.827 130 A HN 0.406 nan 8.150 nan 0.000 0.443 131 S N -0.073 115.546 115.700 -0.135 0.000 2.351 131 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 131 S C 1.860 176.351 174.600 -0.182 0.000 1.035 131 S CA 1.624 59.751 58.200 -0.122 0.000 1.031 131 S CB -0.955 62.209 63.200 -0.061 0.000 0.928 131 S HN 0.354 nan 8.310 nan 0.000 0.433 132 V N 2.000 121.742 119.914 -0.287 0.000 2.428 132 V HA -0.242 3.878 4.120 -0.000 0.000 0.255 132 V C 2.405 178.349 176.094 -0.250 0.000 1.080 132 V CA 2.088 64.211 62.300 -0.295 0.000 1.083 132 V CB -1.080 30.457 31.823 -0.476 0.000 0.665 132 V HN 0.432 nan 8.190 nan 0.000 0.461 133 S N -0.614 114.936 115.700 -0.250 0.000 2.362 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 133 S C 2.098 176.459 174.600 -0.399 0.000 1.032 133 S CA 1.642 59.641 58.200 -0.334 0.000 0.973 133 S CB -0.375 62.698 63.200 -0.211 0.000 0.849 133 S HN 0.700 nan 8.310 nan 0.000 0.465 134 T N 2.608 117.013 114.554 -0.249 0.000 2.665 134 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 134 T C 1.949 176.530 174.700 -0.199 0.000 1.035 134 T CA 1.516 63.499 62.100 -0.194 0.000 1.151 134 T CB -0.679 68.114 68.868 -0.125 0.000 0.862 134 T HN 0.176 nan 8.240 nan 0.000 0.438 135 V N 1.621 121.427 119.914 -0.180 0.000 2.282 135 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 135 V C 2.475 178.460 176.094 -0.182 0.000 1.057 135 V CA 1.650 63.861 62.300 -0.148 0.000 1.032 135 V CB -0.748 31.006 31.823 -0.116 0.000 0.645 135 V HN 0.469 nan 8.190 nan 0.000 0.447 136 L N 0.395 121.457 121.223 -0.268 0.000 2.291 136 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 136 L C 2.195 178.863 176.870 -0.336 0.000 1.120 136 L CA 1.720 56.387 54.840 -0.289 0.000 0.799 136 L CB -0.754 41.088 42.059 -0.363 0.000 0.925 136 L HN 0.556 nan 8.230 nan 0.000 0.446 137 T N -4.513 109.807 114.554 -0.390 0.000 3.105 137 T HA 0.043 4.393 4.350 -0.000 0.000 0.253 137 T C 1.820 176.394 174.700 -0.210 0.000 1.047 137 T CA 0.385 62.342 62.100 -0.238 0.000 0.944 137 T CB 0.111 68.954 68.868 -0.041 0.000 1.016 137 T HN 0.346 nan 8.240 nan 0.000 0.544 138 S N 2.133 117.710 115.700 -0.204 0.000 2.408 138 S HA -0.271 4.199 4.470 -0.000 0.000 0.241 138 S C 1.542 176.052 174.600 -0.150 0.000 1.080 138 S CA 1.475 59.588 58.200 -0.145 0.000 1.109 138 S CB -0.657 62.469 63.200 -0.123 0.000 0.966 138 S HN 0.398 nan 8.310 nan 0.000 0.449 139 K N 0.556 120.800 120.400 -0.261 0.000 3.100 139 K HA 0.338 4.658 4.320 -0.000 0.000 0.256 139 K C -0.134 176.325 176.600 -0.236 0.000 1.146 139 K CA -0.125 56.017 56.287 -0.242 0.000 1.233 139 K CB -1.057 31.291 32.500 -0.253 0.000 1.226 139 K HN 0.775 nan 8.250 nan 0.000 0.442 140 Y N -1.330 118.932 120.300 -0.062 0.000 2.494 140 Y HA 0.261 4.811 4.550 -0.000 0.000 0.271 140 Y C 0.525 176.396 175.900 -0.050 0.000 1.113 140 Y CA -0.915 57.153 58.100 -0.053 0.000 1.240 140 Y CB 0.738 39.168 38.460 -0.049 0.000 1.268 140 Y HN -0.066 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.559 120.500 0.098 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.122 56.100 0.037 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535