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 1abw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA LERMFLSFPT TKTYFPHFDL SHGSAQVKGH DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 4.661 125.907 121.223 0.039 0.000 2.513 2 L HA 0.263 4.603 4.340 0.000 0.000 0.272 2 L C 0.876 177.765 176.870 0.033 0.000 1.187 2 L CA -0.126 54.744 54.840 0.050 0.000 0.895 2 L CB 0.664 42.769 42.059 0.076 0.000 1.147 2 L HN 0.514 nan 8.230 nan 0.000 0.483 3 S N 3.143 118.859 115.700 0.027 0.000 2.686 3 S HA 0.432 4.902 4.470 0.000 0.000 0.270 3 S C -1.963 172.644 174.600 0.012 0.000 1.194 3 S CA -1.272 56.938 58.200 0.017 0.000 0.990 3 S CB 1.157 64.365 63.200 0.014 0.000 1.029 3 S HN 0.362 nan 8.310 nan 0.000 0.560 4 P HA 0.102 nan 4.420 nan 0.000 0.217 4 P C 1.554 178.852 177.300 -0.003 0.000 1.151 4 P CA 1.540 64.640 63.100 0.001 0.000 0.828 4 P CB -0.261 31.440 31.700 0.000 0.000 0.788 5 A N 0.214 123.033 122.820 -0.001 0.000 1.908 5 A HA -0.248 4.072 4.320 0.000 0.000 0.218 5 A C 2.027 179.608 177.584 -0.004 0.000 1.181 5 A CA 2.130 54.165 52.037 -0.003 0.000 0.627 5 A CB -1.491 17.508 19.000 -0.002 0.000 0.818 5 A HN 0.096 nan 8.150 nan 0.000 0.445 6 D N -0.235 120.166 120.400 0.002 0.000 2.117 6 D HA -0.133 4.507 4.640 0.000 0.000 0.197 6 D C 1.951 178.239 176.300 -0.020 0.000 0.987 6 D CA 1.543 55.546 54.000 0.005 0.000 0.829 6 D CB -0.268 40.549 40.800 0.028 0.000 0.961 6 D HN 0.532 nan 8.370 nan 0.000 0.460 7 K N 0.057 120.443 120.400 -0.023 0.000 2.097 7 K HA -0.059 4.261 4.320 0.000 0.000 0.206 7 K C 2.184 178.747 176.600 -0.062 0.000 1.049 7 K CA 1.186 57.440 56.287 -0.056 0.000 0.933 7 K CB -0.151 32.329 32.500 -0.032 0.000 0.717 7 K HN 0.040 nan 8.250 nan 0.000 0.442 8 T N 1.429 115.963 114.554 -0.033 0.000 2.746 8 T HA -0.090 4.261 4.350 0.000 0.000 0.267 8 T C 1.546 176.233 174.700 -0.022 0.000 1.039 8 T CA 1.256 63.342 62.100 -0.024 0.000 1.142 8 T CB -0.241 68.620 68.868 -0.012 0.000 0.866 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 1.058 119.746 118.700 -0.020 0.000 2.084 9 N HA -0.065 4.675 4.740 0.000 0.000 0.190 9 N C 2.043 177.546 175.510 -0.012 0.000 1.030 9 N CA 0.854 53.899 53.050 -0.008 0.000 0.849 9 N CB -0.814 37.671 38.487 -0.003 0.000 1.012 9 N HN 0.216 nan 8.380 nan 0.000 0.423 10 V N 2.379 122.250 119.914 -0.072 0.000 2.295 10 V HA -0.200 3.920 4.120 0.000 0.000 0.246 10 V C 2.307 178.354 176.094 -0.079 0.000 1.049 10 V CA 1.434 63.642 62.300 -0.153 0.000 1.024 10 V CB -0.381 31.152 31.823 -0.484 0.000 0.648 10 V HN 0.280 nan 8.190 nan 0.000 0.447 11 K N 0.510 120.859 120.400 -0.086 0.000 2.044 11 K HA -0.200 4.120 4.320 0.000 0.000 0.210 11 K C 2.320 178.947 176.600 0.045 0.000 1.049 11 K CA 1.746 58.022 56.287 -0.019 0.000 0.927 11 K CB -0.741 31.738 32.500 -0.035 0.000 0.713 11 K HN 0.495 nan 8.250 nan 0.000 0.443 12 A N 1.739 124.577 122.820 0.029 0.000 1.845 12 A HA -0.121 4.199 4.320 0.000 0.000 0.215 12 A C 2.514 180.137 177.584 0.064 0.000 1.195 12 A CA 2.301 54.361 52.037 0.039 0.000 0.616 12 A CB -0.866 18.151 19.000 0.028 0.000 0.832 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 A N -1.668 121.206 122.820 0.089 0.000 1.865 13 A HA -0.234 4.087 4.320 0.000 0.000 0.217 13 A C 2.179 179.835 177.584 0.119 0.000 1.191 13 A CA 1.537 53.648 52.037 0.123 0.000 0.623 13 A CB -1.020 18.085 19.000 0.175 0.000 0.826 13 A HN 0.834 nan 8.150 nan 0.000 0.444 14 W N 0.654 121.952 121.300 -0.003 0.000 2.402 14 W HA -0.108 4.552 4.660 -0.000 0.000 0.286 14 W C 2.120 178.637 176.519 -0.004 0.000 1.221 14 W CA 1.368 58.714 57.345 0.000 0.000 1.257 14 W CB -0.393 29.033 29.460 -0.056 0.000 1.120 14 W HN 0.408 nan 8.180 nan 0.000 0.551 15 G N 0.972 109.818 108.800 0.075 0.000 2.421 15 G HA2 -0.367 3.593 3.960 0.000 0.000 0.216 15 G HA3 -0.367 3.593 3.960 0.000 0.000 0.216 15 G C 1.414 176.271 174.900 -0.071 0.000 1.171 15 G CA 1.476 46.581 45.100 0.009 0.000 0.775 15 G HN 0.168 nan 8.290 nan 0.000 0.543 16 K N 0.434 120.807 120.400 -0.045 0.000 2.152 16 K HA -0.015 4.305 4.320 0.000 0.000 0.206 16 K C 2.359 178.907 176.600 -0.087 0.000 1.048 16 K CA 1.216 57.481 56.287 -0.036 0.000 0.933 16 K CB -0.596 31.913 32.500 0.015 0.000 0.721 16 K HN 0.189 nan 8.250 nan 0.000 0.447 17 V N 0.153 119.933 119.914 -0.223 0.000 2.358 17 V HA -0.106 4.014 4.120 0.000 0.000 0.246 17 V C 1.865 177.707 176.094 -0.420 0.000 1.047 17 V CA 1.528 63.600 62.300 -0.381 0.000 1.035 17 V CB -1.361 29.939 31.823 -0.873 0.000 0.658 17 V HN 0.721 nan 8.190 nan 0.000 0.452 18 G N 0.522 109.095 108.800 -0.379 0.000 2.698 18 G HA2 -0.426 3.534 3.960 0.000 0.000 0.346 18 G HA3 -0.426 3.534 3.960 0.000 0.000 0.346 18 G C 1.247 175.951 174.900 -0.327 0.000 1.287 18 G CA 1.163 46.092 45.100 -0.285 0.000 0.990 18 G HN 1.128 nan 8.290 nan 0.000 0.545 19 A N -1.192 121.404 122.820 -0.373 0.000 2.216 19 A HA 0.102 4.422 4.320 0.000 0.000 0.214 19 A C 1.816 179.109 177.584 -0.486 0.000 1.160 19 A CA 2.046 53.846 52.037 -0.396 0.000 0.725 19 A CB -0.467 18.288 19.000 -0.407 0.000 0.784 19 A HN 0.703 nan 8.150 nan 0.000 0.472 20 H N -1.095 117.690 119.070 -0.475 0.000 2.553 20 H HA 0.288 4.844 4.556 0.000 0.000 0.265 20 H C 2.333 177.171 175.328 -0.818 0.000 0.964 20 H CA 0.532 56.139 56.048 -0.735 0.000 1.156 20 H CB -0.278 28.757 29.762 -1.213 0.000 1.411 20 H HN 0.524 nan 8.280 nan 0.000 0.558 21 A N 1.075 123.599 122.820 -0.494 0.000 1.915 21 A HA -0.239 4.081 4.320 0.000 0.000 0.220 21 A C 2.780 180.307 177.584 -0.094 0.000 1.198 21 A CA 2.086 53.946 52.037 -0.294 0.000 0.647 21 A CB -1.255 17.699 19.000 -0.076 0.000 0.825 21 A HN 0.474 nan 8.150 nan 0.000 0.456 22 G N -1.130 107.623 108.800 -0.079 0.000 2.418 22 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 22 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 22 G C 1.506 176.403 174.900 -0.004 0.000 1.158 22 G CA 1.115 46.205 45.100 -0.016 0.000 0.771 22 G HN 0.700 nan 8.290 nan 0.000 0.545 23 E N -0.825 119.349 120.200 -0.044 0.000 2.106 23 E HA -0.117 4.233 4.350 0.000 0.000 0.192 23 E C 2.095 178.776 176.600 0.136 0.000 0.984 23 E CA 0.539 56.951 56.400 0.020 0.000 0.806 23 E CB -0.113 29.588 29.700 0.001 0.000 0.750 23 E HN 0.478 nan 8.360 nan 0.000 0.458 24 Y N 0.023 120.244 120.300 -0.132 0.000 2.242 24 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 24 Y C 2.464 178.340 175.900 -0.040 0.000 1.137 24 Y CA 1.038 59.046 58.100 -0.153 0.000 1.181 24 Y CB -1.168 37.157 38.460 -0.226 0.000 0.989 24 Y HN 0.148 nan 8.280 nan 0.000 0.527 25 G N -0.370 108.528 108.800 0.162 0.000 2.418 25 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 25 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 25 G C 1.957 176.901 174.900 0.073 0.000 1.158 25 G CA 1.120 46.292 45.100 0.121 0.000 0.771 25 G HN 0.440 nan 8.290 nan 0.000 0.545 26 A N 0.598 123.460 122.820 0.070 0.000 1.898 26 A HA 0.002 4.322 4.320 0.000 0.000 0.216 26 A C 2.147 179.760 177.584 0.049 0.000 1.181 26 A CA 1.963 54.035 52.037 0.058 0.000 0.620 26 A CB -0.418 18.608 19.000 0.044 0.000 0.819 26 A HN 0.477 nan 8.150 nan 0.000 0.442 27 E N -0.080 120.158 120.200 0.063 0.000 2.072 27 E HA -0.104 4.246 4.350 0.000 0.000 0.191 27 E C 2.131 178.739 176.600 0.012 0.000 0.985 27 E CA 0.955 57.389 56.400 0.058 0.000 0.801 27 E CB -0.245 29.500 29.700 0.075 0.000 0.750 27 E HN 0.521 nan 8.360 nan 0.000 0.452 28 A N 1.187 124.011 122.820 0.006 0.000 1.902 28 A HA -0.159 4.161 4.320 0.000 0.000 0.217 28 A C 2.210 179.735 177.584 -0.099 0.000 1.181 28 A CA 1.175 53.196 52.037 -0.026 0.000 0.623 28 A CB -0.676 18.331 19.000 0.012 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -0.942 120.197 121.223 -0.140 0.000 2.017 29 L HA -0.221 4.119 4.340 0.000 0.000 0.208 29 L C 2.699 179.264 176.870 -0.509 0.000 1.073 29 L CA 1.963 56.562 54.840 -0.402 0.000 0.745 29 L CB -0.562 41.353 42.059 -0.240 0.000 0.894 29 L HN 0.611 nan 8.230 nan 0.000 0.432 30 E N 0.407 120.535 120.200 -0.120 0.000 2.077 30 E HA -0.233 4.117 4.350 0.000 0.000 0.193 30 E C 2.350 178.958 176.600 0.014 0.000 0.989 30 E CA 1.077 57.513 56.400 0.060 0.000 0.800 30 E CB 0.097 29.882 29.700 0.142 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.452 31 R N -0.077 120.404 120.500 -0.032 0.000 2.096 31 R HA -0.122 4.218 4.340 0.000 0.000 0.235 31 R C 2.504 178.794 176.300 -0.017 0.000 1.127 31 R CA 1.632 57.717 56.100 -0.025 0.000 0.968 31 R CB -0.297 29.982 30.300 -0.036 0.000 0.861 31 R HN 0.360 nan 8.270 nan 0.000 0.440 32 M N -0.049 119.510 119.600 -0.070 0.000 2.123 32 M HA -0.116 4.364 4.480 0.000 0.000 0.263 32 M C 1.270 177.625 176.300 0.091 0.000 1.069 32 M CA 1.682 57.007 55.300 0.041 0.000 1.133 32 M CB 0.033 32.552 32.600 -0.136 0.000 1.356 32 M HN -0.006 nan 8.290 nan 0.000 0.415 33 F N 0.733 120.747 119.950 0.107 0.000 2.216 33 F HA -0.146 4.382 4.527 0.002 0.000 0.300 33 F C 2.039 177.871 175.800 0.053 0.000 1.085 33 F CA 1.153 59.202 58.000 0.082 0.000 1.326 33 F CB -1.024 37.996 39.000 0.033 0.000 1.027 33 F HN 0.165 nan 8.300 nan 0.000 0.497 34 L N -1.646 119.683 121.223 0.176 0.000 2.127 34 L HA -0.103 4.237 4.340 0.000 0.000 0.203 34 L C 2.412 179.250 176.870 -0.052 0.000 1.080 34 L CA 0.970 55.848 54.840 0.064 0.000 0.768 34 L CB -0.674 41.406 42.059 0.035 0.000 0.924 34 L HN -0.036 nan 8.230 nan 0.000 0.444 35 S N -0.738 114.852 115.700 -0.183 0.000 2.414 35 S HA 0.040 4.510 4.470 0.000 0.000 0.227 35 S C 0.221 174.362 174.600 -0.766 0.000 1.022 35 S CA 0.831 58.695 58.200 -0.561 0.000 0.958 35 S CB 0.059 62.721 63.200 -0.896 0.000 0.797 35 S HN 0.174 nan 8.310 nan 0.000 0.493 36 F N 1.195 121.201 119.950 0.093 0.000 2.660 36 F HA 0.369 4.896 4.527 -0.000 0.000 0.352 36 F C -1.972 173.911 175.800 0.138 0.000 1.257 36 F CA -2.463 55.597 58.000 0.100 0.000 1.200 36 F CB 1.156 40.211 39.000 0.091 0.000 1.473 36 F HN -0.048 nan 8.300 nan 0.000 0.561 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.502 178.921 177.300 0.199 0.000 1.145 37 P CA 1.618 64.837 63.100 0.198 0.000 0.795 37 P CB -0.155 31.614 31.700 0.115 0.000 0.775 38 T N -2.663 112.010 114.554 0.198 0.000 2.929 38 T HA -0.127 4.224 4.350 0.000 0.000 0.271 38 T C 1.737 176.559 174.700 0.203 0.000 1.085 38 T CA 1.901 64.093 62.100 0.153 0.000 1.125 38 T CB -1.791 67.158 68.868 0.136 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.494 39 T N 0.007 114.753 114.554 0.320 0.000 3.007 39 T HA 0.056 4.406 4.350 0.000 0.000 0.270 39 T C 1.756 176.797 174.700 0.568 0.000 1.107 39 T CA 0.574 62.951 62.100 0.462 0.000 1.118 39 T CB -0.436 68.691 68.868 0.432 0.000 0.889 39 T HN 0.454 nan 8.240 nan 0.000 0.506 40 K N 1.340 121.974 120.400 0.390 0.000 2.362 40 K HA -0.044 4.276 4.320 0.000 0.000 0.200 40 K C 2.613 179.277 176.600 0.108 0.000 1.046 40 K CA 1.466 57.883 56.287 0.216 0.000 0.952 40 K CB -0.438 32.083 32.500 0.036 0.000 0.753 40 K HN 0.676 nan 8.250 nan 0.000 0.466 41 T N -1.497 113.052 114.554 -0.007 0.000 2.897 41 T HA -0.176 4.174 4.350 0.000 0.000 0.271 41 T C 1.480 175.969 174.700 -0.352 0.000 1.084 41 T CA 0.997 62.969 62.100 -0.214 0.000 1.123 41 T CB -0.329 68.332 68.868 -0.345 0.000 0.865 41 T HN 0.181 nan 8.240 nan 0.000 0.496 42 Y N -0.150 120.123 120.300 -0.045 0.000 2.511 42 Y HA 0.421 4.971 4.550 0.001 0.000 0.279 42 Y C 0.612 176.171 175.900 -0.567 0.000 1.157 42 Y CA -0.875 57.047 58.100 -0.297 0.000 1.300 42 Y CB 0.030 38.250 38.460 -0.401 0.000 1.052 42 Y HN 0.254 nan 8.280 nan 0.000 0.529 43 F N 0.356 120.293 119.950 -0.021 0.000 2.818 43 F HA 0.333 4.860 4.527 -0.000 0.000 0.369 43 F C -1.668 174.051 175.800 -0.136 0.000 1.327 43 F CA -1.999 55.861 58.000 -0.233 0.000 1.211 43 F CB 0.502 39.212 39.000 -0.483 0.000 1.036 43 F HN -0.106 nan 8.300 nan 0.000 0.510 44 P HA -0.165 nan 4.420 nan 0.000 0.230 44 P C 0.926 178.327 177.300 0.168 0.000 1.158 44 P CA 1.419 64.579 63.100 0.099 0.000 0.769 44 P CB -0.155 31.576 31.700 0.053 0.000 0.807 45 H N -3.014 116.106 119.070 0.083 0.000 2.529 45 H HA 0.267 4.822 4.556 -0.000 0.000 0.277 45 H C -0.226 175.319 175.328 0.361 0.000 1.004 45 H CA -0.691 55.454 56.048 0.162 0.000 1.167 45 H CB -0.659 29.183 29.762 0.134 0.000 1.445 45 H HN -0.014 nan 8.280 nan 0.000 0.554 46 F N 1.662 121.441 119.950 -0.284 0.000 2.523 46 F HA 0.276 4.802 4.527 -0.001 0.000 0.329 46 F C 0.091 175.803 175.800 -0.146 0.000 1.061 46 F CA -1.836 56.014 58.000 -0.250 0.000 0.967 46 F CB 1.710 40.555 39.000 -0.259 0.000 1.218 46 F HN -0.007 nan 8.300 nan 0.000 0.480 47 D N 2.312 122.705 120.400 -0.012 0.000 2.347 47 D HA 0.235 4.875 4.640 0.000 0.000 0.235 47 D C 0.136 176.412 176.300 -0.041 0.000 1.149 47 D CA 0.124 54.100 54.000 -0.040 0.000 0.850 47 D CB 0.451 41.203 40.800 -0.079 0.000 1.061 47 D HN 0.469 nan 8.370 nan 0.000 0.487 48 L N 2.643 123.834 121.223 -0.053 0.000 2.653 48 L HA 0.118 4.458 4.340 0.000 0.000 0.231 48 L C 0.821 177.671 176.870 -0.033 0.000 1.153 48 L CA -0.283 54.491 54.840 -0.109 0.000 0.933 48 L CB -0.393 41.477 42.059 -0.315 0.000 1.175 48 L HN 0.325 nan 8.230 nan 0.000 0.473 49 S N -1.978 113.717 115.700 -0.007 0.000 2.585 49 S HA 0.046 4.516 4.470 0.000 0.000 0.273 49 S C 0.051 174.690 174.600 0.064 0.000 1.339 49 S CA -0.560 57.662 58.200 0.037 0.000 1.028 49 S CB 0.587 63.804 63.200 0.029 0.000 0.906 49 S HN 0.311 nan 8.310 nan 0.000 0.528 50 H N 1.029 120.114 119.070 0.025 0.000 3.125 50 H HA 0.336 4.892 4.556 0.000 0.000 0.310 50 H C 1.626 176.968 175.328 0.023 0.000 0.980 50 H CA 1.689 57.757 56.048 0.033 0.000 1.422 50 H CB -0.446 29.332 29.762 0.027 0.000 1.432 50 H HN 1.199 nan 8.280 nan 0.000 0.577 51 G N 3.314 111.789 108.800 -0.541 0.000 2.162 51 G HA2 -0.336 3.625 3.960 0.000 0.000 0.260 51 G HA3 -0.336 3.625 3.960 0.000 0.000 0.260 51 G C 0.442 175.248 174.900 -0.157 0.000 0.976 51 G CA 0.548 45.425 45.100 -0.372 0.000 0.655 51 G HN 1.136 nan 8.290 nan 0.000 0.533 52 S N -0.135 115.500 115.700 -0.109 0.000 2.563 52 S HA 0.576 5.046 4.470 0.000 0.000 0.284 52 S C 1.826 176.366 174.600 -0.101 0.000 1.331 52 S CA 0.597 58.742 58.200 -0.093 0.000 1.047 52 S CB 1.597 64.739 63.200 -0.097 0.000 0.859 52 S HN 1.779 nan 8.310 nan 0.000 0.514 53 A N 2.385 125.143 122.820 -0.105 0.000 1.933 53 A HA -0.128 4.192 4.320 0.000 0.000 0.218 53 A C 2.344 179.848 177.584 -0.135 0.000 1.175 53 A CA 1.727 53.706 52.037 -0.096 0.000 0.628 53 A CB -0.993 17.955 19.000 -0.086 0.000 0.814 53 A HN 0.949 nan 8.150 nan 0.000 0.444 54 Q N -0.685 118.963 119.800 -0.253 0.000 2.050 54 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 54 Q C 2.121 177.963 176.000 -0.263 0.000 0.980 54 Q CA 1.756 57.258 55.803 -0.501 0.000 0.840 54 Q CB -0.302 27.813 28.738 -1.039 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.424 55 V N 0.975 120.837 119.914 -0.086 0.000 2.453 55 V HA -0.225 3.895 4.120 0.000 0.000 0.247 55 V C 1.965 178.130 176.094 0.119 0.000 1.048 55 V CA 1.617 64.000 62.300 0.137 0.000 1.049 55 V CB -0.334 31.571 31.823 0.136 0.000 0.672 55 V HN 0.278 nan 8.190 nan 0.000 0.457 56 K N 0.238 120.655 120.400 0.029 0.000 2.025 56 K HA -0.071 4.249 4.320 0.000 0.000 0.207 56 K C 2.285 178.914 176.600 0.048 0.000 1.049 56 K CA 1.404 57.704 56.287 0.022 0.000 0.933 56 K CB -0.645 31.844 32.500 -0.018 0.000 0.714 56 K HN 0.530 nan 8.250 nan 0.000 0.438 57 G N 0.579 109.406 108.800 0.045 0.000 2.459 57 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 57 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 57 G C 1.337 176.323 174.900 0.143 0.000 1.183 57 G CA 1.317 46.459 45.100 0.069 0.000 0.776 57 G HN 0.332 nan 8.290 nan 0.000 0.552 58 H N 0.859 120.015 119.070 0.144 0.000 2.353 58 H HA -0.010 4.547 4.556 0.001 0.000 0.300 58 H C 2.722 178.157 175.328 0.178 0.000 1.090 58 H CA 1.906 58.099 56.048 0.241 0.000 1.327 58 H CB -0.658 29.357 29.762 0.423 0.000 1.383 58 H HN 0.243 nan 8.280 nan 0.000 0.508 59 G N 0.351 109.201 108.800 0.084 0.000 2.469 59 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 59 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 59 G C 1.736 176.643 174.900 0.012 0.000 1.150 59 G CA 0.994 46.111 45.100 0.028 0.000 0.763 59 G HN 0.466 nan 8.290 nan 0.000 0.561 60 K N 0.486 120.902 120.400 0.027 0.000 2.097 60 K HA -0.061 4.259 4.320 0.000 0.000 0.206 60 K C 2.481 179.100 176.600 0.031 0.000 1.049 60 K CA 1.292 57.599 56.287 0.033 0.000 0.933 60 K CB -0.138 32.380 32.500 0.031 0.000 0.717 60 K HN 0.249 nan 8.250 nan 0.000 0.442 61 K N 0.076 120.477 120.400 0.002 0.000 2.057 61 K HA -0.083 4.237 4.320 0.000 0.000 0.206 61 K C 2.021 178.611 176.600 -0.016 0.000 1.050 61 K CA 1.294 57.584 56.287 0.005 0.000 0.935 61 K CB -0.023 32.490 32.500 0.021 0.000 0.715 61 K HN -0.034 nan 8.250 nan 0.000 0.439 62 V N 1.557 121.408 119.914 -0.104 0.000 2.295 62 V HA -0.277 3.844 4.120 0.000 0.000 0.246 62 V C 2.380 178.512 176.094 0.063 0.000 1.049 62 V CA 2.145 64.420 62.300 -0.042 0.000 1.024 62 V CB -0.706 31.069 31.823 -0.081 0.000 0.648 62 V HN 0.372 nan 8.190 nan 0.000 0.447 63 A N -0.169 122.724 122.820 0.121 0.000 1.902 63 A HA -0.254 4.066 4.320 0.000 0.000 0.217 63 A C 1.954 179.684 177.584 0.242 0.000 1.181 63 A CA 2.055 54.256 52.037 0.273 0.000 0.623 63 A CB -0.670 18.491 19.000 0.267 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N 0.028 120.514 120.400 0.144 0.000 2.178 64 D HA -0.031 4.609 4.640 0.000 0.000 0.201 64 D C 2.142 178.491 176.300 0.081 0.000 0.980 64 D CA 1.411 55.481 54.000 0.117 0.000 0.842 64 D CB -0.322 40.528 40.800 0.083 0.000 0.948 64 D HN 0.442 nan 8.370 nan 0.000 0.472 65 A N 0.199 123.056 122.820 0.060 0.000 1.929 65 A HA -0.057 4.263 4.320 0.000 0.000 0.216 65 A C 2.284 179.853 177.584 -0.025 0.000 1.176 65 A CA 0.720 52.776 52.037 0.032 0.000 0.628 65 A CB -0.582 18.441 19.000 0.039 0.000 0.816 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -0.799 120.384 121.223 -0.067 0.000 2.156 66 L HA -0.105 4.235 4.340 0.000 0.000 0.208 66 L C 2.677 179.307 176.870 -0.401 0.000 1.095 66 L CA 1.513 56.204 54.840 -0.249 0.000 0.770 66 L CB -0.779 41.040 42.059 -0.400 0.000 0.914 66 L HN 0.309 nan 8.230 nan 0.000 0.439 67 T N -0.565 113.856 114.554 -0.222 0.000 2.746 67 T HA -0.183 4.167 4.350 0.000 0.000 0.267 67 T C 1.705 176.342 174.700 -0.104 0.000 1.039 67 T CA 1.704 63.725 62.100 -0.132 0.000 1.142 67 T CB -0.330 68.668 68.868 0.216 0.000 0.866 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 N N 1.643 120.329 118.700 -0.024 0.000 2.120 68 N HA -0.061 4.679 4.740 0.000 0.000 0.188 68 N C 1.907 177.439 175.510 0.037 0.000 1.024 68 N CA 1.631 54.705 53.050 0.040 0.000 0.852 68 N CB -0.502 38.047 38.487 0.103 0.000 1.003 68 N HN 0.358 nan 8.380 nan 0.000 0.424 69 A N -0.059 122.767 122.820 0.011 0.000 1.902 69 A HA -0.045 4.275 4.320 0.000 0.000 0.217 69 A C 2.446 180.081 177.584 0.084 0.000 1.181 69 A CA 1.619 53.696 52.037 0.068 0.000 0.623 69 A CB -0.847 18.170 19.000 0.030 0.000 0.818 69 A HN 0.183 nan 8.150 nan 0.000 0.443 70 V N -0.153 119.721 119.914 -0.068 0.000 2.358 70 V HA -0.222 3.898 4.120 0.000 0.000 0.246 70 V C 3.005 178.990 176.094 -0.181 0.000 1.047 70 V CA 1.851 64.012 62.300 -0.231 0.000 1.035 70 V CB -1.185 30.367 31.823 -0.452 0.000 0.658 70 V HN 0.595 nan 8.190 nan 0.000 0.452 71 A N -1.335 121.345 122.820 -0.234 0.000 2.070 71 A HA -0.157 4.163 4.320 0.000 0.000 0.220 71 A C 1.411 178.660 177.584 -0.558 0.000 1.159 71 A CA 1.311 53.113 52.037 -0.392 0.000 0.656 71 A CB -0.402 18.300 19.000 -0.498 0.000 0.800 71 A HN 0.714 nan 8.150 nan 0.000 0.453 72 H N -1.465 117.605 119.070 -0.000 0.000 2.674 72 H HA 0.218 4.774 4.556 0.000 0.000 0.235 72 H C 1.033 176.373 175.328 0.020 0.000 1.330 72 H CA -0.039 56.014 56.048 0.007 0.000 1.052 72 H CB 0.120 29.886 29.762 0.006 0.000 1.954 72 H HN 0.164 nan 8.280 nan 0.000 0.566 73 V N 0.430 120.386 119.914 0.069 0.000 2.594 73 V HA -0.175 3.945 4.120 0.000 0.000 0.253 73 V C 1.353 177.494 176.094 0.079 0.000 1.069 73 V CA 1.947 64.299 62.300 0.088 0.000 1.082 73 V CB 0.163 32.002 31.823 0.027 0.000 0.680 73 V HN 0.394 nan 8.190 nan 0.000 0.469 74 D N -0.556 119.883 120.400 0.065 0.000 2.355 74 D HA 0.013 4.653 4.640 0.000 0.000 0.218 74 D C 0.467 176.796 176.300 0.047 0.000 1.004 74 D CA 0.747 54.777 54.000 0.049 0.000 0.880 74 D CB 0.281 41.104 40.800 0.038 0.000 0.911 74 D HN 0.515 nan 8.370 nan 0.000 0.528 75 D N -0.237 120.203 120.400 0.066 0.000 2.945 75 D HA 0.184 4.824 4.640 0.000 0.000 0.369 75 D C 1.357 177.681 176.300 0.039 0.000 1.294 75 D CA -0.113 53.911 54.000 0.040 0.000 0.778 75 D CB 0.165 40.982 40.800 0.029 0.000 1.188 75 D HN -0.167 nan 8.370 nan 0.000 0.479 76 M N 0.016 119.639 119.600 0.037 0.000 2.086 76 M HA -0.027 4.453 4.480 0.000 0.000 0.261 76 M C -0.804 175.488 176.300 -0.013 0.000 1.067 76 M CA 1.685 56.996 55.300 0.020 0.000 1.116 76 M CB -0.889 31.711 32.600 -0.001 0.000 1.348 76 M HN 0.114 nan 8.290 nan 0.000 0.407 77 P HA -0.142 nan 4.420 nan 0.000 0.215 77 P C 0.635 177.920 177.300 -0.026 0.000 1.157 77 P CA 1.458 64.539 63.100 -0.032 0.000 0.874 77 P CB -0.116 31.567 31.700 -0.029 0.000 0.790 78 N N -1.135 117.549 118.700 -0.026 0.000 2.171 78 N HA -0.060 4.680 4.740 0.000 0.000 0.184 78 N C 1.715 177.197 175.510 -0.047 0.000 1.021 78 N CA 1.283 54.311 53.050 -0.037 0.000 0.854 78 N CB -0.946 37.513 38.487 -0.048 0.000 0.994 78 N HN -0.020 nan 8.380 nan 0.000 0.426 79 A N 0.275 123.065 122.820 -0.050 0.000 1.940 79 A HA -0.048 4.272 4.320 0.000 0.000 0.219 79 A C 1.697 179.279 177.584 -0.003 0.000 1.176 79 A CA 1.123 53.132 52.037 -0.047 0.000 0.631 79 A CB -0.498 18.521 19.000 0.033 0.000 0.814 79 A HN 0.271 nan 8.150 nan 0.000 0.446 80 L N 0.284 121.504 121.223 -0.004 0.000 2.667 80 L HA 0.029 4.369 4.340 0.000 0.000 0.232 80 L C 2.421 179.293 176.870 0.002 0.000 1.138 80 L CA 0.603 55.443 54.840 -0.001 0.000 0.921 80 L CB -0.106 41.936 42.059 -0.029 0.000 1.180 80 L HN 0.550 nan 8.230 nan 0.000 0.487 81 S N 1.261 116.959 115.700 -0.003 0.000 2.372 81 S HA -0.314 4.156 4.470 0.000 0.000 0.227 81 S C 2.170 176.783 174.600 0.021 0.000 1.044 81 S CA 1.428 59.630 58.200 0.003 0.000 1.050 81 S CB -0.329 62.870 63.200 -0.001 0.000 0.901 81 S HN 0.398 nan 8.310 nan 0.000 0.447 82 A N 1.147 123.984 122.820 0.029 0.000 1.972 82 A HA 0.132 4.452 4.320 0.000 0.000 0.219 82 A C 2.248 179.872 177.584 0.066 0.000 1.169 82 A CA 1.464 53.527 52.037 0.042 0.000 0.635 82 A CB -0.753 18.272 19.000 0.040 0.000 0.810 82 A HN 0.500 nan 8.150 nan 0.000 0.446 83 L N 0.546 121.821 121.223 0.087 0.000 2.072 83 L HA -0.105 4.235 4.340 0.000 0.000 0.205 83 L C 2.942 179.948 176.870 0.225 0.000 1.079 83 L CA 2.344 57.291 54.840 0.179 0.000 0.752 83 L CB -0.591 41.562 42.059 0.157 0.000 0.906 83 L HN 0.556 nan 8.230 nan 0.000 0.436 84 S N -1.953 113.796 115.700 0.082 0.000 2.402 84 S HA -0.160 4.310 4.470 0.000 0.000 0.229 84 S C 1.737 176.317 174.600 -0.034 0.000 1.021 84 S CA 1.062 59.281 58.200 0.031 0.000 0.974 84 S CB -0.474 62.708 63.200 -0.030 0.000 0.800 84 S HN 0.390 nan 8.310 nan 0.000 0.484 85 D N 1.508 121.890 120.400 -0.029 0.000 2.097 85 D HA 0.000 4.640 4.640 0.000 0.000 0.197 85 D C 1.893 178.124 176.300 -0.115 0.000 0.984 85 D CA 0.886 54.838 54.000 -0.080 0.000 0.826 85 D CB -0.453 40.390 40.800 0.072 0.000 0.973 85 D HN 0.368 nan 8.370 nan 0.000 0.460 86 L N 0.310 121.518 121.223 -0.025 0.000 2.083 86 L HA -0.161 4.179 4.340 0.000 0.000 0.209 86 L C 1.899 178.663 176.870 -0.177 0.000 1.083 86 L CA 1.914 56.706 54.840 -0.080 0.000 0.752 86 L CB -0.415 41.596 42.059 -0.078 0.000 0.899 86 L HN 0.042 nan 8.230 nan 0.000 0.433 87 H N -1.094 117.935 119.070 -0.069 0.000 2.403 87 H HA 0.179 4.736 4.556 0.001 0.000 0.298 87 H C 2.153 177.285 175.328 -0.327 0.000 1.059 87 H CA 1.182 57.212 56.048 -0.029 0.000 1.363 87 H CB -0.210 29.680 29.762 0.214 0.000 1.410 87 H HN 0.462 nan 8.280 nan 0.000 0.528 88 A N 0.360 122.895 122.820 -0.474 0.000 1.897 88 A HA -0.138 4.182 4.320 0.000 0.000 0.215 88 A C 1.437 178.550 177.584 -0.785 0.000 1.181 88 A CA 1.533 52.914 52.037 -1.093 0.000 0.620 88 A CB -0.171 18.268 19.000 -0.935 0.000 0.821 88 A HN 0.432 nan 8.150 nan 0.000 0.443 89 H N -1.128 117.794 119.070 -0.246 0.000 2.557 89 H HA 0.197 4.753 4.556 -0.000 0.000 0.281 89 H C 1.488 176.735 175.328 -0.135 0.000 0.990 89 H CA 1.014 56.961 56.048 -0.168 0.000 1.278 89 H CB 0.137 29.834 29.762 -0.109 0.000 1.451 89 H HN 0.337 nan 8.280 nan 0.000 0.516 90 K N 0.610 120.980 120.400 -0.049 0.000 2.214 90 K HA 0.192 4.513 4.320 0.000 0.000 0.210 90 K C 2.366 178.908 176.600 -0.096 0.000 1.036 90 K CA 0.067 56.317 56.287 -0.062 0.000 0.958 90 K CB -0.268 32.192 32.500 -0.067 0.000 0.973 90 K HN 0.104 nan 8.250 nan 0.000 0.466 91 L N 0.733 121.871 121.223 -0.143 0.000 2.027 91 L HA -0.036 4.305 4.340 0.000 0.000 0.206 91 L C 0.282 177.117 176.870 -0.058 0.000 1.074 91 L CA 0.619 55.378 54.840 -0.136 0.000 0.745 91 L CB -0.445 41.473 42.059 -0.234 0.000 0.898 91 L HN 0.204 nan 8.230 nan 0.000 0.433 92 R N -0.683 119.768 120.500 -0.083 0.000 3.264 92 R HA -0.127 4.213 4.340 0.000 0.000 0.251 92 R C -0.782 175.617 176.300 0.166 0.000 0.971 92 R CA 0.005 56.084 56.100 -0.035 0.000 0.658 92 R CB -2.259 28.026 30.300 -0.025 0.000 1.095 92 R HN 0.046 nan 8.270 nan 0.000 0.443 93 V N 1.174 121.184 119.914 0.159 0.000 2.521 93 V HA 0.001 4.121 4.120 0.000 0.000 0.286 93 V C 1.187 177.379 176.094 0.164 0.000 1.034 93 V CA -0.195 62.004 62.300 -0.169 0.000 1.045 93 V CB 1.124 32.705 31.823 -0.403 0.000 0.974 93 V HN 0.294 nan 8.190 nan 0.000 0.480 94 D N 6.601 127.080 120.400 0.131 0.000 2.488 94 D HA 0.024 4.664 4.640 0.000 0.000 0.238 94 D C -1.632 174.713 176.300 0.075 0.000 1.138 94 D CA -1.117 52.982 54.000 0.164 0.000 0.873 94 D CB 1.861 42.769 40.800 0.181 0.000 1.183 94 D HN 0.263 nan 8.370 nan 0.000 0.458 95 P HA -0.145 nan 4.420 nan 0.000 0.221 95 P C 1.466 178.829 177.300 0.106 0.000 1.145 95 P CA 0.310 63.433 63.100 0.038 0.000 0.795 95 P CB 0.281 31.832 31.700 -0.249 0.000 0.775 96 V N 0.039 119.966 119.914 0.022 0.000 2.720 96 V HA -0.217 3.903 4.120 0.000 0.000 0.256 96 V C 1.778 177.848 176.094 -0.041 0.000 1.082 96 V CA 1.811 64.106 62.300 -0.009 0.000 1.101 96 V CB -0.963 30.854 31.823 -0.010 0.000 0.693 96 V HN 0.181 nan 8.190 nan 0.000 0.479 97 N N -0.381 118.273 118.700 -0.077 0.000 2.331 97 N HA -0.103 4.637 4.740 0.000 0.000 0.180 97 N C 1.638 176.975 175.510 -0.288 0.000 1.019 97 N CA 1.412 54.343 53.050 -0.200 0.000 0.881 97 N CB -0.254 38.072 38.487 -0.269 0.000 0.972 97 N HN 0.527 nan 8.380 nan 0.000 0.435 98 F N 1.983 121.851 119.950 -0.136 0.000 2.171 98 F HA -0.051 4.476 4.527 0.000 0.000 0.300 98 F C 2.295 178.023 175.800 -0.120 0.000 1.090 98 F CA 0.978 58.896 58.000 -0.137 0.000 1.293 98 F CB -0.136 38.757 39.000 -0.179 0.000 1.013 98 F HN -0.069 nan 8.300 nan 0.000 0.486 99 K N 0.290 120.706 120.400 0.027 0.000 2.147 99 K HA -0.117 4.203 4.320 0.000 0.000 0.205 99 K C 1.981 178.535 176.600 -0.077 0.000 1.049 99 K CA 1.161 57.433 56.287 -0.024 0.000 0.936 99 K CB -0.376 32.087 32.500 -0.061 0.000 0.722 99 K HN 0.308 nan 8.250 nan 0.000 0.446 100 L N 0.457 121.566 121.223 -0.191 0.000 2.027 100 L HA -0.158 4.182 4.340 0.000 0.000 0.206 100 L C 2.408 179.211 176.870 -0.111 0.000 1.074 100 L CA 0.584 55.213 54.840 -0.352 0.000 0.745 100 L CB -0.441 41.303 42.059 -0.526 0.000 0.898 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 L N -0.589 120.585 121.223 -0.081 0.000 2.093 101 L HA -0.112 4.228 4.340 0.000 0.000 0.208 101 L C 2.547 179.431 176.870 0.024 0.000 1.085 101 L CA 1.595 56.418 54.840 -0.029 0.000 0.755 101 L CB -0.458 41.562 42.059 -0.066 0.000 0.904 101 L HN 0.062 nan 8.230 nan 0.000 0.435 102 S N -1.183 114.540 115.700 0.039 0.000 2.368 102 S HA -0.270 4.200 4.470 0.000 0.000 0.225 102 S C 1.933 176.603 174.600 0.117 0.000 1.030 102 S CA 1.464 59.708 58.200 0.074 0.000 0.999 102 S CB -0.622 62.617 63.200 0.064 0.000 0.844 102 S HN 0.763 nan 8.310 nan 0.000 0.459 103 H N 0.721 119.820 119.070 0.048 0.000 2.321 103 H HA -0.065 4.491 4.556 0.000 0.000 0.300 103 H C 2.079 177.469 175.328 0.104 0.000 1.087 103 H CA 1.775 57.878 56.048 0.091 0.000 1.319 103 H CB -0.788 29.028 29.762 0.089 0.000 1.379 103 H HN 0.374 nan 8.280 nan 0.000 0.501 104 C N 0.223 119.507 119.300 -0.026 0.000 2.432 104 C HA -0.042 4.418 4.460 0.000 0.000 0.280 104 C C 2.777 177.721 174.990 -0.077 0.000 1.353 104 C CA 0.393 59.364 59.018 -0.077 0.000 1.766 104 C CB -1.038 26.731 27.740 0.048 0.000 1.924 104 C HN 0.550 nan 8.230 nan 0.000 0.509 105 L N 0.039 121.258 121.223 -0.007 0.000 2.072 105 L HA -0.008 4.332 4.340 0.000 0.000 0.205 105 L C 2.338 179.219 176.870 0.017 0.000 1.079 105 L CA 1.582 56.451 54.840 0.048 0.000 0.752 105 L CB -1.440 40.699 42.059 0.133 0.000 0.906 105 L HN 0.216 nan 8.230 nan 0.000 0.436 106 L N -1.012 120.217 121.223 0.009 0.000 2.046 106 L HA -0.172 4.169 4.340 0.000 0.000 0.208 106 L C 2.519 179.247 176.870 -0.236 0.000 1.077 106 L CA 1.389 56.227 54.840 -0.003 0.000 0.747 106 L CB -0.634 41.486 42.059 0.102 0.000 0.896 106 L HN -0.006 nan 8.230 nan 0.000 0.432 107 V N -1.265 118.474 119.914 -0.291 0.000 2.427 107 V HA -0.279 3.841 4.120 0.000 0.000 0.248 107 V C 2.404 178.306 176.094 -0.319 0.000 1.051 107 V CA 2.059 64.156 62.300 -0.339 0.000 1.048 107 V CB -0.840 30.782 31.823 -0.334 0.000 0.666 107 V HN 0.497 nan 8.190 nan 0.000 0.456 108 T N 0.445 114.861 114.554 -0.230 0.000 2.708 108 T HA -0.139 4.211 4.350 0.000 0.000 0.266 108 T C 1.867 176.408 174.700 -0.265 0.000 1.037 108 T CA 1.361 63.344 62.100 -0.196 0.000 1.146 108 T CB -0.292 68.504 68.868 -0.120 0.000 0.865 108 T HN 0.164 nan 8.240 nan 0.000 0.435 109 L N 1.289 122.354 121.223 -0.264 0.000 2.046 109 L HA 0.050 4.390 4.340 0.000 0.000 0.208 109 L C 2.832 179.409 176.870 -0.488 0.000 1.077 109 L CA 1.518 56.199 54.840 -0.265 0.000 0.747 109 L CB -1.442 40.579 42.059 -0.063 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N -0.603 121.684 122.820 -0.887 0.000 1.908 110 A HA -0.173 4.147 4.320 0.000 0.000 0.218 110 A C 2.412 179.663 177.584 -0.555 0.000 1.181 110 A CA 1.866 53.201 52.037 -1.171 0.000 0.627 110 A CB -0.867 17.378 19.000 -1.259 0.000 0.818 110 A HN 0.388 nan 8.150 nan 0.000 0.445 111 A N -2.272 120.266 122.820 -0.470 0.000 2.119 111 A HA -0.058 4.263 4.320 0.000 0.000 0.217 111 A C 1.854 179.101 177.584 -0.560 0.000 1.153 111 A CA 1.286 53.049 52.037 -0.457 0.000 0.692 111 A CB -0.555 18.159 19.000 -0.476 0.000 0.799 111 A HN 0.683 nan 8.150 nan 0.000 0.458 112 H N -1.586 117.263 119.070 -0.368 0.000 2.885 112 H HA 0.307 4.863 4.556 0.000 0.000 0.260 112 H C -0.143 175.086 175.328 -0.166 0.000 0.985 112 H CA 0.252 56.107 56.048 -0.321 0.000 1.210 112 H CB 0.459 29.841 29.762 -0.633 0.000 1.466 112 H HN 0.313 nan 8.280 nan 0.000 0.493 113 L N 3.555 124.744 121.223 -0.057 0.000 2.709 113 L HA 0.209 4.549 4.340 0.000 0.000 0.236 113 L C -1.568 175.319 176.870 0.030 0.000 1.266 113 L CA -1.342 53.511 54.840 0.021 0.000 0.987 113 L CB 1.213 43.316 42.059 0.074 0.000 1.306 113 L HN -0.054 nan 8.230 nan 0.000 0.467 114 P HA -0.209 nan 4.420 nan 0.000 0.215 114 P C 1.386 178.724 177.300 0.063 0.000 1.153 114 P CA 1.465 64.577 63.100 0.021 0.000 0.853 114 P CB 0.561 32.256 31.700 -0.008 0.000 0.788 115 A N 0.230 123.084 122.820 0.056 0.000 1.897 115 A HA -0.133 4.187 4.320 0.000 0.000 0.215 115 A C 2.102 179.732 177.584 0.077 0.000 1.181 115 A CA 1.471 53.543 52.037 0.057 0.000 0.620 115 A CB -0.979 18.047 19.000 0.043 0.000 0.821 115 A HN 0.112 nan 8.150 nan 0.000 0.443 116 E N -1.143 119.116 120.200 0.098 0.000 2.216 116 E HA 0.045 4.395 4.350 0.000 0.000 0.192 116 E C 0.336 177.035 176.600 0.165 0.000 0.988 116 E CA 0.179 56.648 56.400 0.114 0.000 0.834 116 E CB -0.203 29.566 29.700 0.115 0.000 0.772 116 E HN 0.514 nan 8.360 nan 0.000 0.479 117 F N 2.768 122.729 119.950 0.019 0.000 2.662 117 F HA 0.063 4.590 4.527 0.000 0.000 0.365 117 F C 0.449 176.276 175.800 0.045 0.000 1.222 117 F CA -0.285 57.728 58.000 0.021 0.000 1.315 117 F CB -0.681 38.305 39.000 -0.022 0.000 1.711 117 F HN -0.167 nan 8.300 nan 0.000 0.651 118 T N 0.351 114.880 114.554 -0.042 0.000 2.788 118 T HA 0.291 4.641 4.350 0.000 0.000 0.280 118 T C -1.561 173.060 174.700 -0.133 0.000 0.984 118 T CA -1.656 60.416 62.100 -0.046 0.000 0.972 118 T CB 1.218 70.076 68.868 -0.017 0.000 1.039 118 T HN 0.049 nan 8.240 nan 0.000 0.530 119 P HA -0.005 nan 4.420 nan 0.000 0.216 119 P C 1.616 178.854 177.300 -0.103 0.000 1.150 119 P CA 1.455 64.506 63.100 -0.080 0.000 0.837 119 P CB -0.328 31.345 31.700 -0.044 0.000 0.786 120 A N -0.797 121.980 122.820 -0.073 0.000 1.930 120 A HA -0.124 4.196 4.320 0.000 0.000 0.217 120 A C 2.311 179.860 177.584 -0.059 0.000 1.175 120 A CA 1.569 53.572 52.037 -0.057 0.000 0.627 120 A CB -1.579 17.401 19.000 -0.033 0.000 0.815 120 A HN 0.029 nan 8.150 nan 0.000 0.443 121 V N -0.505 119.361 119.914 -0.080 0.000 2.427 121 V HA -0.265 3.855 4.120 0.000 0.000 0.248 121 V C 2.387 178.418 176.094 -0.106 0.000 1.051 121 V CA 2.159 64.418 62.300 -0.067 0.000 1.048 121 V CB -1.012 30.783 31.823 -0.047 0.000 0.666 121 V HN 0.862 nan 8.190 nan 0.000 0.456 122 H N 0.356 119.136 119.070 -0.484 0.000 2.319 122 H HA -0.199 4.357 4.556 0.000 0.000 0.299 122 H C 2.248 177.473 175.328 -0.172 0.000 1.092 122 H CA 1.520 57.197 56.048 -0.618 0.000 1.302 122 H CB 0.088 29.341 29.762 -0.847 0.000 1.373 122 H HN 0.414 nan 8.280 nan 0.000 0.497 123 A N 0.111 122.897 122.820 -0.057 0.000 1.933 123 A HA -0.162 4.158 4.320 0.000 0.000 0.218 123 A C 2.575 180.184 177.584 0.042 0.000 1.175 123 A CA 1.753 53.760 52.037 -0.050 0.000 0.628 123 A CB -0.662 18.292 19.000 -0.078 0.000 0.814 123 A HN 0.511 nan 8.150 nan 0.000 0.444 124 S N -0.130 115.597 115.700 0.045 0.000 2.368 124 S HA -0.051 4.419 4.470 0.000 0.000 0.224 124 S C 1.814 176.504 174.600 0.150 0.000 1.029 124 S CA 1.349 59.593 58.200 0.074 0.000 0.988 124 S CB -0.437 62.786 63.200 0.038 0.000 0.838 124 S HN 0.495 nan 8.310 nan 0.000 0.462 125 L N 1.188 122.520 121.223 0.181 0.000 2.083 125 L HA -0.153 4.187 4.340 0.000 0.000 0.209 125 L C 2.347 179.408 176.870 0.317 0.000 1.083 125 L CA 1.358 56.375 54.840 0.294 0.000 0.752 125 L CB -0.506 41.751 42.059 0.330 0.000 0.899 125 L HN 0.263 nan 8.230 nan 0.000 0.433 126 D N 0.054 120.612 120.400 0.263 0.000 2.117 126 D HA -0.184 4.456 4.640 0.000 0.000 0.197 126 D C 2.167 178.558 176.300 0.152 0.000 0.987 126 D CA 1.306 55.439 54.000 0.222 0.000 0.829 126 D CB 0.192 41.120 40.800 0.214 0.000 0.961 126 D HN 0.120 nan 8.370 nan 0.000 0.460 127 K N -0.795 119.690 120.400 0.140 0.000 2.057 127 K HA -0.098 4.222 4.320 0.000 0.000 0.206 127 K C 2.010 178.689 176.600 0.131 0.000 1.050 127 K CA 0.783 57.132 56.287 0.103 0.000 0.935 127 K CB -0.311 32.243 32.500 0.090 0.000 0.715 127 K HN 0.181 nan 8.250 nan 0.000 0.439 128 F N 2.122 122.085 119.950 0.022 0.000 2.095 128 F HA -0.188 4.340 4.527 0.001 0.000 0.298 128 F C 1.687 177.480 175.800 -0.013 0.000 1.104 128 F CA 1.417 59.416 58.000 -0.001 0.000 1.232 128 F CB -0.350 38.653 39.000 0.005 0.000 0.987 128 F HN -0.120 nan 8.300 nan 0.000 0.475 129 L N 0.008 121.162 121.223 -0.114 0.000 2.083 129 L HA -0.170 4.171 4.340 0.000 0.000 0.209 129 L C 2.805 179.562 176.870 -0.187 0.000 1.083 129 L CA 1.145 55.841 54.840 -0.239 0.000 0.752 129 L CB -1.254 40.802 42.059 -0.005 0.000 0.899 129 L HN 0.268 nan 8.230 nan 0.000 0.433 130 A N -0.736 122.030 122.820 -0.090 0.000 1.972 130 A HA -0.168 4.153 4.320 0.000 0.000 0.219 130 A C 2.495 179.992 177.584 -0.145 0.000 1.169 130 A CA 2.000 53.983 52.037 -0.090 0.000 0.635 130 A CB -0.443 18.531 19.000 -0.044 0.000 0.810 130 A HN 0.381 nan 8.150 nan 0.000 0.446 131 S N -0.600 115.005 115.700 -0.159 0.000 2.387 131 S HA -0.076 4.394 4.470 0.000 0.000 0.226 131 S C 1.866 176.317 174.600 -0.248 0.000 1.026 131 S CA 1.189 59.288 58.200 -0.167 0.000 0.972 131 S CB -0.313 62.826 63.200 -0.100 0.000 0.814 131 S HN 0.336 nan 8.310 nan 0.000 0.477 132 V N 1.799 121.487 119.914 -0.378 0.000 2.343 132 V HA -0.156 3.964 4.120 0.000 0.000 0.247 132 V C 2.431 178.330 176.094 -0.325 0.000 1.051 132 V CA 1.816 63.883 62.300 -0.390 0.000 1.036 132 V CB -0.885 30.609 31.823 -0.549 0.000 0.654 132 V HN 0.417 nan 8.190 nan 0.000 0.451 133 S N -0.326 115.197 115.700 -0.296 0.000 2.359 133 S HA -0.228 4.242 4.470 0.000 0.000 0.224 133 S C 2.099 176.416 174.600 -0.472 0.000 1.035 133 S CA 2.072 60.055 58.200 -0.362 0.000 1.018 133 S CB -0.488 62.603 63.200 -0.182 0.000 0.876 133 S HN 0.676 nan 8.310 nan 0.000 0.448 134 T N 2.034 116.396 114.554 -0.320 0.000 2.720 134 T HA -0.076 4.274 4.350 0.000 0.000 0.268 134 T C 1.912 176.447 174.700 -0.274 0.000 1.037 134 T CA 1.277 63.208 62.100 -0.281 0.000 1.144 134 T CB -0.419 68.332 68.868 -0.196 0.000 0.864 134 T HN 0.175 nan 8.240 nan 0.000 0.444 135 V N 1.438 121.203 119.914 -0.248 0.000 2.307 135 V HA -0.079 4.042 4.120 0.000 0.000 0.245 135 V C 2.410 178.367 176.094 -0.229 0.000 1.045 135 V CA 1.409 63.591 62.300 -0.198 0.000 1.024 135 V CB -0.596 31.133 31.823 -0.158 0.000 0.651 135 V HN 0.463 nan 8.190 nan 0.000 0.449 136 L N -0.495 120.522 121.223 -0.344 0.000 2.362 136 L HA -0.107 4.234 4.340 0.000 0.000 0.219 136 L C 2.124 178.765 176.870 -0.381 0.000 1.134 136 L CA 1.328 55.938 54.840 -0.383 0.000 0.807 136 L CB -0.532 41.185 42.059 -0.570 0.000 0.927 136 L HN 0.328 nan 8.230 nan 0.000 0.447 137 T N -1.876 112.381 114.554 -0.494 0.000 3.023 137 T HA 0.003 4.354 4.350 0.000 0.000 0.253 137 T C 1.880 176.474 174.700 -0.177 0.000 1.038 137 T CA 0.720 62.520 62.100 -0.500 0.000 0.962 137 T CB 0.251 68.639 68.868 -0.800 0.000 1.018 137 T HN 0.448 nan 8.240 nan 0.000 0.521 138 S N 1.730 117.355 115.700 -0.125 0.000 2.419 138 S HA -0.016 4.454 4.470 0.000 0.000 0.233 138 S C 1.578 176.187 174.600 0.016 0.000 1.016 138 S CA 0.786 58.948 58.200 -0.064 0.000 0.974 138 S CB -0.287 62.867 63.200 -0.076 0.000 0.786 138 S HN 0.399 nan 8.310 nan 0.000 0.492 139 K N -0.309 120.121 120.400 0.051 0.000 2.437 139 K HA 0.221 4.541 4.320 0.000 0.000 0.198 139 K C 0.557 177.196 176.600 0.064 0.000 1.024 139 K CA -0.145 56.168 56.287 0.043 0.000 1.148 139 K CB -0.081 32.403 32.500 -0.027 0.000 0.860 139 K HN 0.332 nan 8.250 nan 0.000 0.515 140 Y N 0.901 121.155 120.300 -0.077 0.000 2.242 140 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 140 Y C 2.039 177.949 175.900 0.016 0.000 1.137 140 Y CA 1.334 59.410 58.100 -0.040 0.000 1.181 140 Y CB 0.217 38.651 38.460 -0.044 0.000 0.989 140 Y HN -0.009 nan 8.280 nan 0.000 0.527 141 R N -2.106 118.491 120.500 0.160 0.000 2.573 141 R HA 0.317 4.657 4.340 0.000 0.000 0.224 141 R C 0.769 177.113 176.300 0.073 0.000 0.904 141 R CA 0.565 56.725 56.100 0.101 0.000 0.995 141 R CB 0.990 31.340 30.300 0.084 0.000 1.430 141 R HN 0.322 nan 8.270 nan 0.000 0.631 142 G N 1.088 109.929 108.800 0.067 0.000 2.698 142 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 142 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 142 G C -0.236 174.679 174.900 0.025 0.000 1.345 142 G CA -0.482 44.644 45.100 0.043 0.000 0.871 142 G HN 0.012 nan 8.290 nan 0.000 0.540 143 V N 0.511 120.436 119.914 0.019 0.000 3.441 143 V HA 0.458 4.578 4.120 0.000 0.000 0.300 143 V C 1.486 177.598 176.094 0.030 0.000 1.062 143 V CA -0.374 61.935 62.300 0.015 0.000 1.064 143 V CB 1.145 32.973 31.823 0.008 0.000 1.197 143 V HN 0.693 nan 8.190 nan 0.000 0.451 144 L N 2.465 123.712 121.223 0.040 0.000 2.433 144 L HA 0.197 4.537 4.340 0.000 0.000 0.275 144 L C 0.798 177.689 176.870 0.035 0.000 1.128 144 L CA 0.282 55.153 54.840 0.052 0.000 0.875 144 L CB 0.633 42.742 42.059 0.083 0.000 1.171 144 L HN 0.888 nan 8.230 nan 0.000 0.463 145 S N 3.402 119.119 115.700 0.028 0.000 2.655 145 S HA 0.364 4.834 4.470 0.000 0.000 0.265 145 S C -1.874 172.733 174.600 0.012 0.000 1.240 145 S CA -1.215 56.995 58.200 0.017 0.000 0.986 145 S CB 1.163 64.372 63.200 0.014 0.000 0.985 145 S HN 0.354 nan 8.310 nan 0.000 0.562 146 P HA 0.022 nan 4.420 nan 0.000 0.217 146 P C 1.527 178.826 177.300 -0.002 0.000 1.150 146 P CA 1.771 64.871 63.100 0.000 0.000 0.832 146 P CB -0.237 31.462 31.700 -0.001 0.000 0.787 147 A N -0.110 122.710 122.820 0.000 0.000 1.902 147 A HA -0.218 4.103 4.320 0.000 0.000 0.217 147 A C 2.016 179.601 177.584 0.000 0.000 1.181 147 A CA 1.973 54.010 52.037 -0.001 0.000 0.623 147 A CB -1.392 17.607 19.000 -0.001 0.000 0.818 147 A HN 0.086 nan 8.150 nan 0.000 0.443 148 D N -0.098 120.306 120.400 0.007 0.000 2.092 148 D HA -0.138 4.502 4.640 0.000 0.000 0.193 148 D C 1.922 178.219 176.300 -0.005 0.000 0.994 148 D CA 1.519 55.528 54.000 0.015 0.000 0.828 148 D CB -0.299 40.523 40.800 0.036 0.000 0.963 148 D HN 0.485 nan 8.370 nan 0.000 0.450 149 K N -0.014 120.380 120.400 -0.010 0.000 2.097 149 K HA -0.062 4.258 4.320 0.000 0.000 0.206 149 K C 2.167 178.737 176.600 -0.050 0.000 1.049 149 K CA 1.110 57.373 56.287 -0.040 0.000 0.933 149 K CB -0.088 32.399 32.500 -0.022 0.000 0.717 149 K HN 0.052 nan 8.250 nan 0.000 0.442 150 T N 1.250 115.788 114.554 -0.026 0.000 2.777 150 T HA -0.077 4.273 4.350 0.000 0.000 0.266 150 T C 1.557 176.249 174.700 -0.014 0.000 1.040 150 T CA 1.137 63.225 62.100 -0.018 0.000 1.141 150 T CB -0.186 68.677 68.868 -0.009 0.000 0.868 150 T HN 0.187 nan 8.240 nan 0.000 0.444 151 N N 0.933 119.627 118.700 -0.010 0.000 2.120 151 N HA -0.051 4.690 4.740 0.000 0.000 0.188 151 N C 1.983 177.496 175.510 0.005 0.000 1.024 151 N CA 0.740 53.793 53.050 0.004 0.000 0.852 151 N CB -0.677 37.815 38.487 0.008 0.000 1.003 151 N HN 0.191 nan 8.380 nan 0.000 0.424 152 V N 1.690 121.577 119.914 -0.046 0.000 2.295 152 V HA -0.203 3.918 4.120 0.000 0.000 0.246 152 V C 2.177 178.235 176.094 -0.060 0.000 1.049 152 V CA 1.522 63.752 62.300 -0.118 0.000 1.024 152 V CB -0.352 31.226 31.823 -0.408 0.000 0.648 152 V HN 0.304 nan 8.190 nan 0.000 0.447 153 K N 0.232 120.593 120.400 -0.066 0.000 2.057 153 K HA -0.125 4.195 4.320 0.000 0.000 0.207 153 K C 2.332 178.966 176.600 0.057 0.000 1.049 153 K CA 1.477 57.763 56.287 -0.002 0.000 0.931 153 K CB -0.453 32.032 32.500 -0.025 0.000 0.714 153 K HN 0.468 nan 8.250 nan 0.000 0.440 154 A N 1.636 124.479 122.820 0.038 0.000 1.858 154 A HA -0.157 4.163 4.320 0.000 0.000 0.216 154 A C 2.408 180.036 177.584 0.073 0.000 1.190 154 A CA 2.019 54.084 52.037 0.047 0.000 0.617 154 A CB -0.835 18.185 19.000 0.034 0.000 0.827 154 A HN 0.343 nan 8.150 nan 0.000 0.443 155 A N -1.818 121.062 122.820 0.100 0.000 1.902 155 A HA -0.182 4.138 4.320 0.000 0.000 0.217 155 A C 2.147 179.817 177.584 0.144 0.000 1.181 155 A CA 1.307 53.424 52.037 0.134 0.000 0.623 155 A CB -0.879 18.230 19.000 0.182 0.000 0.818 155 A HN 0.822 nan 8.150 nan 0.000 0.443 156 W N 0.729 122.032 121.300 0.005 0.000 2.402 156 W HA -0.115 4.545 4.660 -0.000 0.000 0.286 156 W C 2.099 178.624 176.519 0.011 0.000 1.221 156 W CA 1.266 58.616 57.345 0.009 0.000 1.257 156 W CB -0.310 29.122 29.460 -0.045 0.000 1.120 156 W HN 0.418 nan 8.180 nan 0.000 0.551 157 G N 0.746 109.599 108.800 0.088 0.000 2.446 157 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 157 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 157 G C 1.626 176.496 174.900 -0.051 0.000 1.168 157 G CA 0.830 45.941 45.100 0.018 0.000 0.771 157 G HN -0.000 nan 8.290 nan 0.000 0.551 158 K N 0.288 120.670 120.400 -0.029 0.000 2.209 158 K HA -0.008 4.312 4.320 0.000 0.000 0.204 158 K C 2.644 179.211 176.600 -0.054 0.000 1.048 158 K CA 0.613 56.890 56.287 -0.016 0.000 0.940 158 K CB -0.481 32.035 32.500 0.026 0.000 0.729 158 K HN 0.283 nan 8.250 nan 0.000 0.451 159 V N 0.036 119.838 119.914 -0.187 0.000 2.237 159 V HA -0.181 3.939 4.120 0.000 0.000 0.245 159 V C 1.935 177.809 176.094 -0.367 0.000 1.046 159 V CA 1.771 63.869 62.300 -0.337 0.000 1.007 159 V CB -1.083 30.248 31.823 -0.820 0.000 0.638 159 V HN 0.619 nan 8.190 nan 0.000 0.445 160 G N 0.358 108.934 108.800 -0.373 0.000 2.690 160 G HA2 -0.412 3.549 3.960 0.000 0.000 0.334 160 G HA3 -0.412 3.549 3.960 0.000 0.000 0.334 160 G C 1.228 175.937 174.900 -0.318 0.000 1.250 160 G CA 1.108 46.047 45.100 -0.268 0.000 0.994 160 G HN 1.205 nan 8.290 nan 0.000 0.549 161 A N -1.033 121.566 122.820 -0.367 0.000 2.172 161 A HA 0.123 4.443 4.320 0.000 0.000 0.216 161 A C 1.796 179.058 177.584 -0.535 0.000 1.154 161 A CA 1.965 53.757 52.037 -0.409 0.000 0.701 161 A CB -0.488 18.267 19.000 -0.409 0.000 0.789 161 A HN 0.719 nan 8.150 nan 0.000 0.465 162 H N -0.838 117.945 119.070 -0.479 0.000 2.548 162 H HA 0.250 4.806 4.556 0.000 0.000 0.265 162 H C 2.324 177.102 175.328 -0.917 0.000 0.969 162 H CA 0.600 56.188 56.048 -0.767 0.000 1.155 162 H CB -0.263 28.812 29.762 -1.144 0.000 1.394 162 H HN 0.542 nan 8.280 nan 0.000 0.570 163 A N 1.112 123.599 122.820 -0.555 0.000 1.915 163 A HA -0.223 4.097 4.320 0.000 0.000 0.220 163 A C 2.788 180.296 177.584 -0.126 0.000 1.198 163 A CA 2.063 53.889 52.037 -0.353 0.000 0.647 163 A CB -1.214 17.700 19.000 -0.144 0.000 0.825 163 A HN 0.475 nan 8.150 nan 0.000 0.456 164 G N -1.240 107.501 108.800 -0.098 0.000 2.408 164 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 164 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 164 G C 1.481 176.380 174.900 -0.002 0.000 1.150 164 G CA 1.018 46.108 45.100 -0.017 0.000 0.776 164 G HN 0.686 nan 8.290 nan 0.000 0.542 165 E N -0.684 119.485 120.200 -0.052 0.000 2.106 165 E HA -0.131 4.220 4.350 0.000 0.000 0.192 165 E C 1.982 178.673 176.600 0.152 0.000 0.984 165 E CA 0.623 57.037 56.400 0.023 0.000 0.806 165 E CB -0.112 29.583 29.700 -0.008 0.000 0.750 165 E HN 0.476 nan 8.360 nan 0.000 0.458 166 Y N -0.128 120.115 120.300 -0.096 0.000 2.314 166 Y HA 0.056 4.606 4.550 0.001 0.000 0.293 166 Y C 2.423 178.315 175.900 -0.014 0.000 1.129 166 Y CA 0.973 59.006 58.100 -0.112 0.000 1.201 166 Y CB -1.081 37.264 38.460 -0.191 0.000 0.999 166 Y HN 0.140 nan 8.280 nan 0.000 0.541 167 G N -0.368 108.541 108.800 0.182 0.000 2.402 167 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 167 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 167 G C 1.960 176.918 174.900 0.097 0.000 1.162 167 G CA 1.020 46.205 45.100 0.141 0.000 0.777 167 G HN 0.421 nan 8.290 nan 0.000 0.539 168 A N 0.701 123.578 122.820 0.096 0.000 1.902 168 A HA -0.027 4.293 4.320 0.000 0.000 0.217 168 A C 2.149 179.781 177.584 0.080 0.000 1.181 168 A CA 2.002 54.093 52.037 0.090 0.000 0.623 168 A CB -0.445 18.603 19.000 0.080 0.000 0.818 168 A HN 0.477 nan 8.150 nan 0.000 0.443 169 E N -0.113 120.143 120.200 0.093 0.000 2.106 169 E HA -0.098 4.252 4.350 0.000 0.000 0.192 169 E C 2.101 178.719 176.600 0.030 0.000 0.984 169 E CA 0.927 57.376 56.400 0.081 0.000 0.806 169 E CB -0.240 29.521 29.700 0.103 0.000 0.750 169 E HN 0.527 nan 8.360 nan 0.000 0.458 170 A N 1.094 123.929 122.820 0.024 0.000 1.933 170 A HA -0.141 4.179 4.320 0.000 0.000 0.218 170 A C 2.186 179.715 177.584 -0.093 0.000 1.175 170 A CA 1.045 53.074 52.037 -0.014 0.000 0.628 170 A CB -0.577 18.440 19.000 0.029 0.000 0.814 170 A HN 0.305 nan 8.150 nan 0.000 0.444 171 L N -1.042 120.104 121.223 -0.128 0.000 2.056 171 L HA -0.177 4.163 4.340 0.000 0.000 0.207 171 L C 2.669 179.229 176.870 -0.517 0.000 1.078 171 L CA 1.745 56.341 54.840 -0.406 0.000 0.749 171 L CB -0.480 41.444 42.059 -0.225 0.000 0.901 171 L HN 0.573 nan 8.230 nan 0.000 0.433 172 E N 0.421 120.556 120.200 -0.108 0.000 2.077 172 E HA -0.233 4.117 4.350 0.000 0.000 0.193 172 E C 2.358 178.965 176.600 0.011 0.000 0.989 172 E CA 1.114 57.552 56.400 0.064 0.000 0.800 172 E CB 0.124 29.908 29.700 0.138 0.000 0.746 172 E HN 0.358 nan 8.360 nan 0.000 0.452 173 R N -0.028 120.453 120.500 -0.032 0.000 2.081 173 R HA -0.127 4.213 4.340 0.000 0.000 0.235 173 R C 2.536 178.824 176.300 -0.020 0.000 1.131 173 R CA 1.661 57.745 56.100 -0.027 0.000 0.960 173 R CB -0.327 29.953 30.300 -0.032 0.000 0.856 173 R HN 0.331 nan 8.270 nan 0.000 0.436 174 M N 0.050 119.606 119.600 -0.073 0.000 2.086 174 M HA -0.160 4.320 4.480 0.000 0.000 0.261 174 M C 1.426 177.754 176.300 0.047 0.000 1.067 174 M CA 1.764 57.077 55.300 0.021 0.000 1.116 174 M CB -0.023 32.472 32.600 -0.175 0.000 1.348 174 M HN 0.014 nan 8.290 nan 0.000 0.407 175 F N 0.715 120.717 119.950 0.086 0.000 2.134 175 F HA -0.179 4.348 4.527 0.000 0.000 0.299 175 F C 2.132 177.953 175.800 0.034 0.000 1.097 175 F CA 1.234 59.267 58.000 0.055 0.000 1.264 175 F CB -1.168 37.834 39.000 0.003 0.000 1.001 175 F HN 0.152 nan 8.300 nan 0.000 0.479 176 L N -1.302 120.021 121.223 0.167 0.000 2.072 176 L HA -0.158 4.182 4.340 0.000 0.000 0.205 176 L C 2.380 179.220 176.870 -0.050 0.000 1.079 176 L CA 1.297 56.172 54.840 0.058 0.000 0.752 176 L CB -0.779 41.296 42.059 0.027 0.000 0.906 176 L HN 0.031 nan 8.230 nan 0.000 0.436 177 S N -0.825 114.775 115.700 -0.167 0.000 2.414 177 S HA 0.039 4.509 4.470 0.000 0.000 0.227 177 S C 0.320 174.465 174.600 -0.757 0.000 1.022 177 S CA 0.762 58.647 58.200 -0.524 0.000 0.958 177 S CB 0.049 62.755 63.200 -0.824 0.000 0.797 177 S HN 0.185 nan 8.310 nan 0.000 0.493 178 F N 0.580 120.581 119.950 0.085 0.000 2.622 178 F HA 0.406 4.933 4.527 -0.000 0.000 0.338 178 F C -2.341 173.538 175.800 0.132 0.000 1.334 178 F CA -2.512 55.543 58.000 0.092 0.000 1.179 178 F CB 0.917 39.967 39.000 0.082 0.000 1.471 178 F HN -0.069 nan 8.300 nan 0.000 0.576 179 P HA -0.217 nan 4.420 nan 0.000 0.217 179 P C 1.866 179.281 177.300 0.192 0.000 1.148 179 P CA 2.058 65.264 63.100 0.177 0.000 0.834 179 P CB -0.013 31.748 31.700 0.102 0.000 0.783 180 T N -3.957 110.716 114.554 0.198 0.000 2.881 180 T HA -0.165 4.185 4.350 0.000 0.000 0.270 180 T C 1.711 176.544 174.700 0.222 0.000 1.068 180 T CA 1.878 64.076 62.100 0.164 0.000 1.131 180 T CB -1.818 67.136 68.868 0.144 0.000 0.871 180 T HN 0.235 nan 8.240 nan 0.000 0.479 181 T N 0.197 114.950 114.554 0.333 0.000 2.929 181 T HA 0.003 4.353 4.350 0.000 0.000 0.271 181 T C 1.773 176.817 174.700 0.574 0.000 1.085 181 T CA 0.770 63.157 62.100 0.478 0.000 1.125 181 T CB -0.523 68.604 68.868 0.432 0.000 0.874 181 T HN 0.480 nan 8.240 nan 0.000 0.494 182 K N 1.321 121.950 120.400 0.383 0.000 2.362 182 K HA -0.046 4.274 4.320 0.000 0.000 0.200 182 K C 2.538 179.211 176.600 0.122 0.000 1.046 182 K CA 1.468 57.865 56.287 0.183 0.000 0.952 182 K CB -0.439 32.067 32.500 0.010 0.000 0.753 182 K HN 0.697 nan 8.250 nan 0.000 0.466 183 T N -1.740 112.833 114.554 0.032 0.000 2.977 183 T HA -0.152 4.198 4.350 0.000 0.000 0.271 183 T C 1.439 175.957 174.700 -0.305 0.000 1.105 183 T CA 0.884 62.876 62.100 -0.180 0.000 1.116 183 T CB -0.306 68.369 68.868 -0.320 0.000 0.878 183 T HN 0.200 nan 8.240 nan 0.000 0.509 184 Y N 0.071 120.367 120.300 -0.007 0.000 2.511 184 Y HA 0.418 4.968 4.550 0.000 0.000 0.279 184 Y C 0.373 175.935 175.900 -0.564 0.000 1.157 184 Y CA -0.890 57.043 58.100 -0.279 0.000 1.300 184 Y CB 0.048 38.271 38.460 -0.395 0.000 1.052 184 Y HN 0.237 nan 8.280 nan 0.000 0.529 185 F N 0.573 120.473 119.950 -0.083 0.000 2.679 185 F HA 0.353 4.880 4.527 0.000 0.000 0.354 185 F C -1.853 173.816 175.800 -0.218 0.000 1.423 185 F CA -2.300 55.486 58.000 -0.357 0.000 1.141 185 F CB 0.609 39.162 39.000 -0.746 0.000 1.168 185 F HN -0.119 nan 8.300 nan 0.000 0.530 186 P HA -0.144 nan 4.420 nan 0.000 0.233 186 P C 1.022 178.428 177.300 0.177 0.000 1.167 186 P CA 1.351 64.516 63.100 0.108 0.000 0.770 186 P CB -0.091 31.650 31.700 0.068 0.000 0.837 187 H N -2.955 116.175 119.070 0.100 0.000 2.539 187 H HA 0.213 4.769 4.556 0.000 0.000 0.269 187 H C 0.136 175.668 175.328 0.340 0.000 0.980 187 H CA -0.551 55.602 56.048 0.176 0.000 1.152 187 H CB -0.714 29.148 29.762 0.167 0.000 1.407 187 H HN -0.006 nan 8.280 nan 0.000 0.564 188 F N 2.096 121.866 119.950 -0.300 0.000 2.403 188 F HA 0.261 4.789 4.527 0.000 0.000 0.326 188 F C 0.506 176.217 175.800 -0.149 0.000 1.081 188 F CA -1.618 56.236 58.000 -0.244 0.000 1.041 188 F CB 1.280 40.105 39.000 -0.292 0.000 1.234 188 F HN -0.015 nan 8.300 nan 0.000 0.503 189 D N 2.416 122.817 120.400 0.001 0.000 2.313 189 D HA 0.227 4.867 4.640 0.000 0.000 0.239 189 D C 0.137 176.418 176.300 -0.030 0.000 1.142 189 D CA 0.004 53.988 54.000 -0.026 0.000 0.847 189 D CB 0.737 41.504 40.800 -0.055 0.000 1.082 189 D HN 0.488 nan 8.370 nan 0.000 0.480 190 L N 2.275 123.466 121.223 -0.053 0.000 2.667 190 L HA 0.160 4.500 4.340 0.000 0.000 0.232 190 L C 0.783 177.646 176.870 -0.012 0.000 1.138 190 L CA -0.274 54.509 54.840 -0.095 0.000 0.921 190 L CB 0.015 41.901 42.059 -0.288 0.000 1.180 190 L HN 0.180 nan 8.230 nan 0.000 0.487 191 S N -0.842 114.860 115.700 0.002 0.000 2.576 191 S HA -0.002 4.468 4.470 0.000 0.000 0.272 191 S C 0.256 174.895 174.600 0.066 0.000 1.352 191 S CA -0.406 57.819 58.200 0.042 0.000 1.021 191 S CB 0.358 63.575 63.200 0.027 0.000 0.887 191 S HN 0.270 nan 8.310 nan 0.000 0.542 192 H N 0.390 119.477 119.070 0.029 0.000 3.001 192 H HA 0.169 4.725 4.556 0.000 0.000 0.334 192 H C 1.384 176.728 175.328 0.027 0.000 1.034 192 H CA 1.512 57.582 56.048 0.037 0.000 1.420 192 H CB -0.077 29.703 29.762 0.029 0.000 1.405 192 H HN 0.966 nan 8.280 nan 0.000 0.593 193 G N 3.396 111.816 108.800 -0.632 0.000 2.176 193 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 193 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 193 G C 0.444 175.234 174.900 -0.182 0.000 0.979 193 G CA 0.520 45.359 45.100 -0.434 0.000 0.641 193 G HN 0.828 nan 8.290 nan 0.000 0.530 194 S N 0.524 116.153 115.700 -0.119 0.000 2.546 194 S HA 0.517 4.987 4.470 0.000 0.000 0.290 194 S C 1.857 176.410 174.600 -0.079 0.000 1.290 194 S CA 0.749 58.900 58.200 -0.081 0.000 1.069 194 S CB 0.935 64.099 63.200 -0.060 0.000 0.846 194 S HN 1.649 nan 8.310 nan 0.000 0.495 195 A N 4.712 127.479 122.820 -0.088 0.000 1.969 195 A HA -0.079 4.241 4.320 0.000 0.000 0.218 195 A C 2.130 179.648 177.584 -0.110 0.000 1.169 195 A CA 1.369 53.359 52.037 -0.079 0.000 0.635 195 A CB -0.514 18.442 19.000 -0.073 0.000 0.810 195 A HN 0.949 nan 8.150 nan 0.000 0.445 196 Q N -0.558 119.116 119.800 -0.209 0.000 2.079 196 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 196 Q C 2.122 177.991 176.000 -0.218 0.000 0.974 196 Q CA 1.591 57.139 55.803 -0.424 0.000 0.840 196 Q CB -0.307 27.895 28.738 -0.894 0.000 0.898 196 Q HN 0.488 nan 8.270 nan 0.000 0.430 197 V N 1.329 121.221 119.914 -0.037 0.000 2.343 197 V HA -0.267 3.853 4.120 0.000 0.000 0.247 197 V C 2.041 178.233 176.094 0.164 0.000 1.051 197 V CA 1.771 64.188 62.300 0.194 0.000 1.036 197 V CB -0.416 31.521 31.823 0.190 0.000 0.654 197 V HN 0.292 nan 8.190 nan 0.000 0.451 198 K N 0.200 120.639 120.400 0.065 0.000 2.063 198 K HA -0.135 4.185 4.320 0.000 0.000 0.208 198 K C 2.244 178.885 176.600 0.068 0.000 1.048 198 K CA 1.581 57.898 56.287 0.050 0.000 0.928 198 K CB -0.670 31.834 32.500 0.005 0.000 0.713 198 K HN 0.559 nan 8.250 nan 0.000 0.442 199 G N 0.088 108.925 108.800 0.062 0.000 2.402 199 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 199 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 199 G C 1.315 176.307 174.900 0.153 0.000 1.162 199 G CA 1.095 46.241 45.100 0.078 0.000 0.777 199 G HN 0.343 nan 8.290 nan 0.000 0.539 200 H N 0.681 119.845 119.070 0.158 0.000 2.389 200 H HA 0.049 4.605 4.556 0.000 0.000 0.299 200 H C 2.674 178.122 175.328 0.200 0.000 1.081 200 H CA 1.723 57.928 56.048 0.261 0.000 1.345 200 H CB -0.509 29.536 29.762 0.471 0.000 1.393 200 H HN 0.220 nan 8.280 nan 0.000 0.520 201 G N 0.445 109.317 108.800 0.120 0.000 2.450 201 G HA2 -0.304 3.657 3.960 0.000 0.000 0.220 201 G HA3 -0.304 3.657 3.960 0.000 0.000 0.220 201 G C 1.710 176.626 174.900 0.027 0.000 1.130 201 G CA 0.758 45.891 45.100 0.054 0.000 0.760 201 G HN 0.407 nan 8.290 nan 0.000 0.557 202 K N 0.425 120.847 120.400 0.036 0.000 2.097 202 K HA -0.046 4.274 4.320 0.000 0.000 0.205 202 K C 2.478 179.096 176.600 0.030 0.000 1.050 202 K CA 1.110 57.419 56.287 0.036 0.000 0.938 202 K CB -0.126 32.394 32.500 0.034 0.000 0.718 202 K HN 0.225 nan 8.250 nan 0.000 0.442 203 K N 0.097 120.494 120.400 -0.005 0.000 2.057 203 K HA -0.088 4.232 4.320 0.000 0.000 0.206 203 K C 2.004 178.595 176.600 -0.015 0.000 1.050 203 K CA 1.230 57.513 56.287 -0.007 0.000 0.935 203 K CB -0.007 32.489 32.500 -0.007 0.000 0.715 203 K HN -0.039 nan 8.250 nan 0.000 0.439 204 V N 1.449 121.312 119.914 -0.085 0.000 2.343 204 V HA -0.257 3.863 4.120 0.000 0.000 0.247 204 V C 2.356 178.497 176.094 0.079 0.000 1.051 204 V CA 2.058 64.350 62.300 -0.013 0.000 1.036 204 V CB -0.682 31.125 31.823 -0.027 0.000 0.654 204 V HN 0.359 nan 8.190 nan 0.000 0.451 205 A N -0.005 122.888 122.820 0.122 0.000 1.902 205 A HA -0.251 4.069 4.320 0.000 0.000 0.217 205 A C 1.978 179.707 177.584 0.241 0.000 1.181 205 A CA 2.062 54.249 52.037 0.250 0.000 0.623 205 A CB -0.634 18.495 19.000 0.215 0.000 0.818 205 A HN 0.540 nan 8.150 nan 0.000 0.443 206 D N 0.040 120.528 120.400 0.146 0.000 2.178 206 D HA -0.013 4.628 4.640 0.000 0.000 0.202 206 D C 2.172 178.529 176.300 0.096 0.000 0.974 206 D CA 1.379 55.454 54.000 0.125 0.000 0.841 206 D CB -0.397 40.454 40.800 0.085 0.000 0.953 206 D HN 0.436 nan 8.370 nan 0.000 0.478 207 A N 0.578 123.442 122.820 0.073 0.000 1.898 207 A HA -0.092 4.228 4.320 0.000 0.000 0.216 207 A C 2.349 179.939 177.584 0.010 0.000 1.181 207 A CA 0.806 52.870 52.037 0.045 0.000 0.620 207 A CB -0.689 18.340 19.000 0.048 0.000 0.819 207 A HN 0.194 nan 8.150 nan 0.000 0.442 208 L N -0.813 120.401 121.223 -0.014 0.000 2.056 208 L HA -0.141 4.200 4.340 0.000 0.000 0.207 208 L C 2.760 179.446 176.870 -0.306 0.000 1.078 208 L CA 1.664 56.404 54.840 -0.166 0.000 0.749 208 L CB -0.941 40.959 42.059 -0.266 0.000 0.901 208 L HN 0.321 nan 8.230 nan 0.000 0.433 209 T N -0.501 113.985 114.554 -0.114 0.000 2.720 209 T HA -0.205 4.145 4.350 0.000 0.000 0.268 209 T C 1.728 176.426 174.700 -0.003 0.000 1.037 209 T CA 1.790 63.886 62.100 -0.007 0.000 1.144 209 T CB -0.353 68.700 68.868 0.308 0.000 0.864 209 T HN 0.282 nan 8.240 nan 0.000 0.444 210 N N 1.515 120.247 118.700 0.054 0.000 2.166 210 N HA -0.033 4.708 4.740 0.000 0.000 0.186 210 N C 1.867 177.469 175.510 0.153 0.000 1.019 210 N CA 1.533 54.658 53.050 0.124 0.000 0.856 210 N CB -0.476 38.062 38.487 0.084 0.000 0.993 210 N HN 0.373 nan 8.380 nan 0.000 0.426 211 A N -0.196 122.666 122.820 0.069 0.000 1.969 211 A HA 0.003 4.323 4.320 0.000 0.000 0.218 211 A C 2.431 180.118 177.584 0.172 0.000 1.169 211 A CA 1.267 53.377 52.037 0.122 0.000 0.635 211 A CB -0.671 18.373 19.000 0.073 0.000 0.810 211 A HN 0.173 nan 8.150 nan 0.000 0.445 212 V N -0.203 119.712 119.914 0.002 0.000 2.358 212 V HA -0.217 3.903 4.120 0.000 0.000 0.246 212 V C 3.047 179.080 176.094 -0.101 0.000 1.047 212 V CA 1.843 64.023 62.300 -0.200 0.000 1.035 212 V CB -1.063 30.488 31.823 -0.453 0.000 0.658 212 V HN 0.595 nan 8.190 nan 0.000 0.452 213 A N -1.229 121.556 122.820 -0.058 0.000 1.933 213 A HA -0.191 4.129 4.320 0.000 0.000 0.218 213 A C 1.667 179.065 177.584 -0.310 0.000 1.175 213 A CA 1.376 53.327 52.037 -0.143 0.000 0.628 213 A CB -0.502 18.436 19.000 -0.103 0.000 0.814 213 A HN 0.708 nan 8.150 nan 0.000 0.444 214 H N -0.963 118.110 119.070 0.005 0.000 2.507 214 H HA 0.226 4.782 4.556 0.000 0.000 0.281 214 H C 1.269 176.616 175.328 0.030 0.000 1.160 214 H CA 0.159 56.216 56.048 0.014 0.000 0.981 214 H CB 0.343 30.112 29.762 0.012 0.000 1.665 214 H HN 0.244 nan 8.280 nan 0.000 0.554 215 V N 0.644 120.603 119.914 0.074 0.000 2.568 215 V HA -0.204 3.916 4.120 0.000 0.000 0.253 215 V C 1.232 177.379 176.094 0.088 0.000 1.072 215 V CA 1.973 64.339 62.300 0.110 0.000 1.084 215 V CB 0.097 31.951 31.823 0.052 0.000 0.676 215 V HN 0.445 nan 8.190 nan 0.000 0.469 216 D N -0.757 119.677 120.400 0.057 0.000 2.350 216 D HA 0.048 4.688 4.640 0.000 0.000 0.213 216 D C 0.553 176.885 176.300 0.053 0.000 1.031 216 D CA 0.640 54.667 54.000 0.045 0.000 0.861 216 D CB 0.379 41.194 40.800 0.024 0.000 0.926 216 D HN 0.552 nan 8.370 nan 0.000 0.520 217 D N -0.176 120.273 120.400 0.083 0.000 2.895 217 D HA 0.170 4.810 4.640 0.000 0.000 0.350 217 D C 1.435 177.777 176.300 0.070 0.000 1.389 217 D CA -0.090 53.958 54.000 0.079 0.000 0.812 217 D CB 0.135 41.006 40.800 0.117 0.000 1.164 217 D HN -0.181 nan 8.370 nan 0.000 0.455 218 M N 0.044 119.676 119.600 0.053 0.000 2.086 218 M HA -0.019 4.461 4.480 0.000 0.000 0.261 218 M C -0.801 175.487 176.300 -0.019 0.000 1.067 218 M CA 1.647 56.961 55.300 0.022 0.000 1.116 218 M CB -1.033 31.567 32.600 0.000 0.000 1.348 218 M HN 0.095 nan 8.290 nan 0.000 0.407 219 P HA -0.144 nan 4.420 nan 0.000 0.217 219 P C 0.799 178.081 177.300 -0.030 0.000 1.148 219 P CA 1.358 64.438 63.100 -0.034 0.000 0.828 219 P CB -0.133 31.550 31.700 -0.028 0.000 0.783 220 N N -0.681 118.002 118.700 -0.028 0.000 2.290 220 N HA -0.029 4.711 4.740 0.000 0.000 0.179 220 N C 1.629 177.097 175.510 -0.070 0.000 1.016 220 N CA 1.034 54.061 53.050 -0.038 0.000 0.871 220 N CB -0.767 37.702 38.487 -0.032 0.000 0.987 220 N HN -0.112 nan 8.380 nan 0.000 0.431 221 A N 0.292 123.053 122.820 -0.099 0.000 1.972 221 A HA -0.009 4.311 4.320 0.000 0.000 0.219 221 A C 1.745 179.276 177.584 -0.089 0.000 1.169 221 A CA 1.004 52.941 52.037 -0.167 0.000 0.635 221 A CB -0.512 18.375 19.000 -0.188 0.000 0.810 221 A HN 0.379 nan 8.150 nan 0.000 0.446 222 L N -1.076 120.114 121.223 -0.054 0.000 2.728 222 L HA 0.110 4.450 4.340 0.000 0.000 0.238 222 L C 2.229 179.091 176.870 -0.013 0.000 1.143 222 L CA 0.479 55.300 54.840 -0.032 0.000 0.937 222 L CB -0.068 41.961 42.059 -0.050 0.000 1.225 222 L HN 0.404 nan 8.230 nan 0.000 0.507 223 S N 1.338 117.028 115.700 -0.017 0.000 2.372 223 S HA -0.287 4.184 4.470 0.000 0.000 0.227 223 S C 2.165 176.778 174.600 0.023 0.000 1.044 223 S CA 1.979 60.178 58.200 -0.001 0.000 1.050 223 S CB 0.087 63.283 63.200 -0.007 0.000 0.901 223 S HN 0.535 nan 8.310 nan 0.000 0.447 224 A N 0.765 123.599 122.820 0.023 0.000 1.969 224 A HA 0.118 4.438 4.320 0.000 0.000 0.218 224 A C 2.206 179.833 177.584 0.073 0.000 1.169 224 A CA 1.148 53.209 52.037 0.040 0.000 0.635 224 A CB -0.579 18.439 19.000 0.030 0.000 0.810 224 A HN 0.580 nan 8.150 nan 0.000 0.445 225 L N -0.554 120.725 121.223 0.092 0.000 2.109 225 L HA -0.116 4.224 4.340 0.000 0.000 0.207 225 L C 2.761 179.778 176.870 0.245 0.000 1.086 225 L CA 1.263 56.217 54.840 0.190 0.000 0.760 225 L CB -0.333 41.829 42.059 0.172 0.000 0.910 225 L HN 0.338 nan 8.230 nan 0.000 0.437 226 S N -0.273 115.493 115.700 0.111 0.000 2.368 226 S HA -0.176 4.294 4.470 0.000 0.000 0.225 226 S C 1.465 176.097 174.600 0.054 0.000 1.030 226 S CA 1.299 59.542 58.200 0.073 0.000 0.999 226 S CB -0.242 62.967 63.200 0.015 0.000 0.844 226 S HN 0.432 nan 8.310 nan 0.000 0.459 227 D N 1.333 121.774 120.400 0.068 0.000 2.097 227 D HA -0.057 4.583 4.640 0.000 0.000 0.195 227 D C 1.942 178.273 176.300 0.050 0.000 0.989 227 D CA 0.610 54.674 54.000 0.107 0.000 0.827 227 D CB -0.566 40.308 40.800 0.122 0.000 0.966 227 D HN 0.196 nan 8.370 nan 0.000 0.456 228 L N 0.486 121.738 121.223 0.047 0.000 2.012 228 L HA -0.207 4.133 4.340 0.000 0.000 0.210 228 L C 2.040 178.843 176.870 -0.112 0.000 1.073 228 L CA 1.993 56.816 54.840 -0.028 0.000 0.748 228 L CB -0.590 41.441 42.059 -0.046 0.000 0.891 228 L HN 0.075 nan 8.230 nan 0.000 0.431 229 H N -1.022 118.040 119.070 -0.014 0.000 2.395 229 H HA 0.097 4.653 4.556 0.000 0.000 0.299 229 H C 2.135 177.294 175.328 -0.282 0.000 1.070 229 H CA 1.280 57.338 56.048 0.018 0.000 1.356 229 H CB -0.319 29.614 29.762 0.285 0.000 1.401 229 H HN 0.493 nan 8.280 nan 0.000 0.524 230 A N 0.351 122.897 122.820 -0.458 0.000 1.898 230 A HA -0.157 4.163 4.320 0.000 0.000 0.216 230 A C 1.450 178.432 177.584 -1.002 0.000 1.181 230 A CA 1.704 52.999 52.037 -1.237 0.000 0.620 230 A CB -0.172 18.167 19.000 -1.102 0.000 0.819 230 A HN 0.483 nan 8.150 nan 0.000 0.442 231 H N -2.429 116.490 119.070 -0.251 0.000 2.855 231 H HA 0.207 4.763 4.556 0.000 0.000 0.259 231 H C 1.700 176.954 175.328 -0.124 0.000 0.972 231 H CA 0.833 56.780 56.048 -0.169 0.000 1.213 231 H CB 0.383 30.075 29.762 -0.116 0.000 1.451 231 H HN 0.389 nan 8.280 nan 0.000 0.484 232 K N 1.109 121.486 120.400 -0.038 0.000 2.266 232 K HA 0.137 4.458 4.320 0.000 0.000 0.209 232 K C 1.999 178.549 176.600 -0.083 0.000 1.065 232 K CA 0.121 56.378 56.287 -0.050 0.000 0.946 232 K CB 0.323 32.793 32.500 -0.051 0.000 1.069 232 K HN 0.098 nan 8.250 nan 0.000 0.472 233 L N 0.720 121.868 121.223 -0.125 0.000 2.131 233 L HA 0.070 4.410 4.340 0.000 0.000 0.206 233 L C 0.563 177.410 176.870 -0.038 0.000 1.087 233 L CA 0.518 55.287 54.840 -0.119 0.000 0.767 233 L CB -0.234 41.690 42.059 -0.225 0.000 0.917 233 L HN 0.237 nan 8.230 nan 0.000 0.441 234 R N -0.175 120.287 120.500 -0.064 0.000 3.333 234 R HA -0.137 4.204 4.340 0.000 0.000 0.256 234 R C -0.542 175.865 176.300 0.177 0.000 1.010 234 R CA -0.163 55.925 56.100 -0.020 0.000 0.680 234 R CB -2.234 28.055 30.300 -0.018 0.000 1.102 234 R HN 0.096 nan 8.270 nan 0.000 0.440 235 V N 1.440 121.450 119.914 0.160 0.000 2.521 235 V HA -0.025 4.095 4.120 0.000 0.000 0.286 235 V C 1.234 177.440 176.094 0.186 0.000 1.034 235 V CA 0.037 62.256 62.300 -0.135 0.000 1.045 235 V CB 1.064 32.658 31.823 -0.381 0.000 0.974 235 V HN 0.204 nan 8.190 nan 0.000 0.480 236 D N 6.888 127.380 120.400 0.153 0.000 2.493 236 D HA 0.027 4.668 4.640 0.000 0.000 0.240 236 D C -1.485 174.862 176.300 0.078 0.000 1.142 236 D CA -1.179 52.924 54.000 0.172 0.000 0.872 236 D CB 1.837 42.752 40.800 0.192 0.000 1.173 236 D HN 0.263 nan 8.370 nan 0.000 0.467 237 P HA -0.209 nan 4.420 nan 0.000 0.217 237 P C 1.538 178.897 177.300 0.098 0.000 1.151 237 P CA 1.297 64.382 63.100 -0.023 0.000 0.849 237 P CB 0.051 31.591 31.700 -0.266 0.000 0.787 238 V N -2.543 117.384 119.914 0.021 0.000 2.568 238 V HA -0.247 3.873 4.120 0.000 0.000 0.253 238 V C 1.832 177.908 176.094 -0.030 0.000 1.072 238 V CA 1.986 64.282 62.300 -0.006 0.000 1.084 238 V CB -1.543 30.273 31.823 -0.011 0.000 0.676 238 V HN 0.134 nan 8.190 nan 0.000 0.469 239 N N 0.266 118.933 118.700 -0.055 0.000 2.381 239 N HA -0.037 4.703 4.740 0.000 0.000 0.182 239 N C 1.610 176.975 175.510 -0.242 0.000 1.025 239 N CA 1.650 54.599 53.050 -0.169 0.000 0.888 239 N CB -0.321 38.021 38.487 -0.241 0.000 0.965 239 N HN 0.594 nan 8.380 nan 0.000 0.438 240 F N 1.882 121.746 119.950 -0.143 0.000 2.216 240 F HA -0.049 4.478 4.527 0.000 0.000 0.300 240 F C 2.247 177.970 175.800 -0.128 0.000 1.085 240 F CA 0.974 58.887 58.000 -0.145 0.000 1.326 240 F CB -0.046 38.842 39.000 -0.186 0.000 1.027 240 F HN -0.060 nan 8.300 nan 0.000 0.497 241 K N 0.123 120.540 120.400 0.027 0.000 2.217 241 K HA -0.058 4.262 4.320 0.000 0.000 0.202 241 K C 1.902 178.446 176.600 -0.093 0.000 1.051 241 K CA 0.915 57.183 56.287 -0.032 0.000 0.952 241 K CB -0.211 32.249 32.500 -0.067 0.000 0.736 241 K HN 0.317 nan 8.250 nan 0.000 0.453 242 L N 0.343 121.443 121.223 -0.204 0.000 2.095 242 L HA -0.112 4.228 4.340 0.000 0.000 0.204 242 L C 2.302 179.094 176.870 -0.130 0.000 1.080 242 L CA 0.413 55.017 54.840 -0.393 0.000 0.759 242 L CB -0.358 41.351 42.059 -0.583 0.000 0.914 242 L HN 0.137 nan 8.230 nan 0.000 0.439 243 L N -0.590 120.581 121.223 -0.086 0.000 2.093 243 L HA -0.099 4.241 4.340 0.000 0.000 0.208 243 L C 2.527 179.413 176.870 0.027 0.000 1.085 243 L CA 1.597 56.419 54.840 -0.030 0.000 0.755 243 L CB -0.456 41.564 42.059 -0.064 0.000 0.904 243 L HN 0.053 nan 8.230 nan 0.000 0.435 244 S N -1.176 114.549 115.700 0.042 0.000 2.356 244 S HA -0.269 4.202 4.470 0.000 0.000 0.223 244 S C 1.932 176.601 174.600 0.115 0.000 1.032 244 S CA 1.456 59.701 58.200 0.075 0.000 1.005 244 S CB -0.608 62.631 63.200 0.065 0.000 0.867 244 S HN 0.762 nan 8.310 nan 0.000 0.449 245 H N 0.698 119.788 119.070 0.033 0.000 2.319 245 H HA -0.088 4.468 4.556 0.000 0.000 0.299 245 H C 2.115 177.499 175.328 0.094 0.000 1.092 245 H CA 1.865 57.959 56.048 0.076 0.000 1.302 245 H CB -0.778 29.023 29.762 0.065 0.000 1.373 245 H HN 0.376 nan 8.280 nan 0.000 0.497 246 C N 0.062 119.359 119.300 -0.005 0.000 2.435 246 C HA -0.055 4.405 4.460 0.000 0.000 0.279 246 C C 2.772 177.720 174.990 -0.069 0.000 1.321 246 C CA 0.426 59.409 59.018 -0.058 0.000 1.752 246 C CB -1.064 26.709 27.740 0.056 0.000 1.959 246 C HN 0.536 nan 8.230 nan 0.000 0.500 247 L N 0.180 121.402 121.223 -0.002 0.000 2.056 247 L HA -0.046 4.294 4.340 0.000 0.000 0.207 247 L C 2.391 179.269 176.870 0.012 0.000 1.078 247 L CA 1.646 56.517 54.840 0.052 0.000 0.749 247 L CB -1.455 40.685 42.059 0.135 0.000 0.901 247 L HN 0.193 nan 8.230 nan 0.000 0.433 248 L N -0.979 120.242 121.223 -0.003 0.000 2.046 248 L HA -0.167 4.173 4.340 0.000 0.000 0.208 248 L C 2.626 179.328 176.870 -0.281 0.000 1.077 248 L CA 1.284 56.104 54.840 -0.032 0.000 0.747 248 L CB -1.134 40.970 42.059 0.075 0.000 0.896 248 L HN 0.053 nan 8.230 nan 0.000 0.432 249 V N -0.920 118.809 119.914 -0.310 0.000 2.407 249 V HA -0.267 3.853 4.120 0.000 0.000 0.248 249 V C 2.467 178.365 176.094 -0.326 0.000 1.055 249 V CA 1.947 64.036 62.300 -0.351 0.000 1.049 249 V CB -0.816 30.812 31.823 -0.326 0.000 0.662 249 V HN 0.455 nan 8.190 nan 0.000 0.455 250 T N 0.390 114.803 114.554 -0.235 0.000 2.777 250 T HA -0.091 4.259 4.350 0.000 0.000 0.266 250 T C 1.892 176.424 174.700 -0.280 0.000 1.040 250 T CA 1.382 63.360 62.100 -0.203 0.000 1.141 250 T CB -0.249 68.548 68.868 -0.119 0.000 0.868 250 T HN 0.290 nan 8.240 nan 0.000 0.444 251 L N 0.725 121.778 121.223 -0.283 0.000 2.046 251 L HA -0.082 4.258 4.340 0.000 0.000 0.208 251 L C 3.076 179.649 176.870 -0.494 0.000 1.077 251 L CA 1.256 55.926 54.840 -0.283 0.000 0.747 251 L CB -0.716 41.289 42.059 -0.090 0.000 0.896 251 L HN 0.252 nan 8.230 nan 0.000 0.432 252 A N 0.068 122.347 122.820 -0.902 0.000 1.933 252 A HA -0.145 4.175 4.320 0.000 0.000 0.218 252 A C 2.481 179.754 177.584 -0.519 0.000 1.175 252 A CA 1.651 53.034 52.037 -1.091 0.000 0.628 252 A CB -0.614 17.634 19.000 -1.253 0.000 0.814 252 A HN 0.404 nan 8.150 nan 0.000 0.444 253 A N -1.527 121.022 122.820 -0.452 0.000 2.067 253 A HA -0.071 4.249 4.320 0.000 0.000 0.219 253 A C 1.761 179.029 177.584 -0.527 0.000 1.158 253 A CA 1.718 53.492 52.037 -0.438 0.000 0.661 253 A CB -0.598 18.126 19.000 -0.461 0.000 0.801 253 A HN 0.707 nan 8.150 nan 0.000 0.452 254 H N -1.877 116.969 119.070 -0.372 0.000 2.740 254 H HA 0.407 4.963 4.556 0.000 0.000 0.265 254 H C -0.170 175.049 175.328 -0.183 0.000 0.978 254 H CA 0.057 55.909 56.048 -0.326 0.000 1.198 254 H CB 0.493 29.888 29.762 -0.613 0.000 1.467 254 H HN 0.260 nan 8.280 nan 0.000 0.511 255 L N 1.600 122.786 121.223 -0.062 0.000 2.599 255 L HA 0.266 4.606 4.340 0.000 0.000 0.241 255 L C -1.946 174.941 176.870 0.028 0.000 1.207 255 L CA -1.396 53.454 54.840 0.017 0.000 0.987 255 L CB 1.505 43.608 42.059 0.073 0.000 1.318 255 L HN 0.016 nan 8.230 nan 0.000 0.458 256 P HA -0.174 nan 4.420 nan 0.000 0.216 256 P C 1.461 178.794 177.300 0.056 0.000 1.150 256 P CA 1.232 64.341 63.100 0.016 0.000 0.837 256 P CB 0.482 32.178 31.700 -0.007 0.000 0.786 257 A N 0.227 123.079 122.820 0.054 0.000 1.911 257 A HA -0.095 4.225 4.320 0.000 0.000 0.212 257 A C 1.976 179.607 177.584 0.077 0.000 1.189 257 A CA 0.987 53.058 52.037 0.057 0.000 0.639 257 A CB -0.705 18.320 19.000 0.040 0.000 0.839 257 A HN 0.168 nan 8.150 nan 0.000 0.449 258 E N -0.777 119.481 120.200 0.096 0.000 2.371 258 E HA -0.044 4.306 4.350 0.000 0.000 0.194 258 E C 0.295 176.990 176.600 0.157 0.000 1.012 258 E CA 0.074 56.539 56.400 0.108 0.000 0.860 258 E CB -0.515 29.244 29.700 0.099 0.000 0.811 258 E HN 0.475 nan 8.360 nan 0.000 0.502 259 F N 4.381 124.341 119.950 0.017 0.000 2.668 259 F HA 0.061 4.588 4.527 0.000 0.000 0.365 259 F C 0.512 176.339 175.800 0.044 0.000 1.165 259 F CA -0.357 57.654 58.000 0.018 0.000 1.344 259 F CB -0.577 38.407 39.000 -0.027 0.000 1.658 259 F HN -0.176 nan 8.300 nan 0.000 0.620 260 T N -0.191 114.329 114.554 -0.057 0.000 2.788 260 T HA 0.215 4.565 4.350 0.000 0.000 0.287 260 T C -1.494 173.114 174.700 -0.153 0.000 1.007 260 T CA -1.470 60.593 62.100 -0.061 0.000 1.005 260 T CB 1.105 69.958 68.868 -0.024 0.000 1.012 260 T HN 0.058 nan 8.240 nan 0.000 0.530 261 P HA -0.024 nan 4.420 nan 0.000 0.215 261 P C 1.646 178.881 177.300 -0.107 0.000 1.153 261 P CA 1.539 64.587 63.100 -0.087 0.000 0.853 261 P CB -0.327 31.343 31.700 -0.049 0.000 0.788 262 A N -0.807 121.968 122.820 -0.076 0.000 1.930 262 A HA -0.127 4.193 4.320 0.000 0.000 0.217 262 A C 2.288 179.838 177.584 -0.058 0.000 1.175 262 A CA 1.596 53.599 52.037 -0.057 0.000 0.627 262 A CB -1.588 17.392 19.000 -0.034 0.000 0.815 262 A HN 0.037 nan 8.150 nan 0.000 0.443 263 V N -0.618 119.246 119.914 -0.082 0.000 2.453 263 V HA -0.248 3.872 4.120 0.000 0.000 0.247 263 V C 2.355 178.388 176.094 -0.102 0.000 1.048 263 V CA 2.088 64.349 62.300 -0.066 0.000 1.049 263 V CB -1.028 30.770 31.823 -0.043 0.000 0.672 263 V HN 0.859 nan 8.190 nan 0.000 0.457 264 H N 0.424 119.214 119.070 -0.466 0.000 2.321 264 H HA -0.178 4.378 4.556 0.001 0.000 0.300 264 H C 2.250 177.483 175.328 -0.157 0.000 1.087 264 H CA 1.473 57.171 56.048 -0.584 0.000 1.319 264 H CB 0.107 29.387 29.762 -0.803 0.000 1.379 264 H HN 0.412 nan 8.280 nan 0.000 0.501 265 A N 0.023 122.827 122.820 -0.028 0.000 1.930 265 A HA -0.141 4.179 4.320 0.000 0.000 0.217 265 A C 2.545 180.160 177.584 0.051 0.000 1.175 265 A CA 1.628 53.648 52.037 -0.028 0.000 0.627 265 A CB -0.578 18.381 19.000 -0.068 0.000 0.815 265 A HN 0.497 nan 8.150 nan 0.000 0.443 266 S N -0.106 115.625 115.700 0.052 0.000 2.368 266 S HA -0.036 4.434 4.470 0.000 0.000 0.224 266 S C 1.793 176.486 174.600 0.154 0.000 1.029 266 S CA 1.276 59.524 58.200 0.080 0.000 0.988 266 S CB -0.394 62.834 63.200 0.047 0.000 0.838 266 S HN 0.507 nan 8.310 nan 0.000 0.462 267 L N 1.116 122.449 121.223 0.184 0.000 2.093 267 L HA -0.124 4.217 4.340 0.000 0.000 0.208 267 L C 2.359 179.410 176.870 0.301 0.000 1.085 267 L CA 1.257 56.269 54.840 0.286 0.000 0.755 267 L CB -0.482 41.771 42.059 0.323 0.000 0.904 267 L HN 0.250 nan 8.230 nan 0.000 0.435 268 D N 0.196 120.749 120.400 0.255 0.000 2.117 268 D HA -0.176 4.464 4.640 0.000 0.000 0.198 268 D C 2.167 178.552 176.300 0.142 0.000 0.982 268 D CA 1.285 55.413 54.000 0.212 0.000 0.828 268 D CB 0.197 41.124 40.800 0.212 0.000 0.967 268 D HN 0.082 nan 8.370 nan 0.000 0.464 269 K N -0.830 119.650 120.400 0.133 0.000 2.057 269 K HA -0.122 4.198 4.320 0.000 0.000 0.207 269 K C 2.038 178.703 176.600 0.109 0.000 1.049 269 K CA 0.888 57.233 56.287 0.096 0.000 0.931 269 K CB -0.325 32.230 32.500 0.092 0.000 0.714 269 K HN 0.178 nan 8.250 nan 0.000 0.440 270 F N 1.900 121.863 119.950 0.022 0.000 2.102 270 F HA -0.169 4.358 4.527 0.000 0.000 0.298 270 F C 1.719 177.511 175.800 -0.013 0.000 1.105 270 F CA 1.375 59.374 58.000 -0.001 0.000 1.239 270 F CB -0.321 38.681 39.000 0.003 0.000 0.991 270 F HN -0.115 nan 8.300 nan 0.000 0.474 271 L N -0.056 121.085 121.223 -0.138 0.000 2.131 271 L HA -0.170 4.170 4.340 0.000 0.000 0.210 271 L C 2.735 179.493 176.870 -0.187 0.000 1.092 271 L CA 1.094 55.804 54.840 -0.217 0.000 0.759 271 L CB -1.115 40.948 42.059 0.007 0.000 0.903 271 L HN 0.270 nan 8.230 nan 0.000 0.435 272 A N -0.987 121.770 122.820 -0.105 0.000 1.969 272 A HA -0.140 4.180 4.320 0.000 0.000 0.218 272 A C 2.491 179.975 177.584 -0.167 0.000 1.169 272 A CA 1.791 53.764 52.037 -0.106 0.000 0.635 272 A CB -0.370 18.595 19.000 -0.058 0.000 0.810 272 A HN 0.356 nan 8.150 nan 0.000 0.445 273 S N -0.478 115.103 115.700 -0.198 0.000 2.371 273 S HA -0.092 4.378 4.470 0.000 0.000 0.224 273 S C 1.878 176.308 174.600 -0.283 0.000 1.029 273 S CA 1.267 59.343 58.200 -0.207 0.000 0.978 273 S CB -0.352 62.753 63.200 -0.158 0.000 0.833 273 S HN 0.335 nan 8.310 nan 0.000 0.466 274 V N 1.859 121.518 119.914 -0.425 0.000 2.407 274 V HA -0.163 3.957 4.120 0.000 0.000 0.248 274 V C 2.400 178.302 176.094 -0.321 0.000 1.055 274 V CA 1.836 63.895 62.300 -0.402 0.000 1.049 274 V CB -0.866 30.648 31.823 -0.515 0.000 0.662 274 V HN 0.419 nan 8.190 nan 0.000 0.455 275 S N -0.420 115.102 115.700 -0.296 0.000 2.368 275 S HA -0.203 4.267 4.470 0.000 0.000 0.225 275 S C 2.096 176.429 174.600 -0.446 0.000 1.030 275 S CA 1.940 59.924 58.200 -0.360 0.000 0.999 275 S CB -0.439 62.641 63.200 -0.201 0.000 0.844 275 S HN 0.674 nan 8.310 nan 0.000 0.459 276 T N 2.072 116.440 114.554 -0.311 0.000 2.720 276 T HA -0.065 4.285 4.350 0.000 0.000 0.268 276 T C 1.919 176.458 174.700 -0.268 0.000 1.037 276 T CA 1.197 63.133 62.100 -0.272 0.000 1.144 276 T CB -0.405 68.345 68.868 -0.195 0.000 0.864 276 T HN 0.165 nan 8.240 nan 0.000 0.444 277 V N 1.484 121.250 119.914 -0.247 0.000 2.307 277 V HA -0.073 4.047 4.120 0.000 0.000 0.245 277 V C 2.423 178.380 176.094 -0.228 0.000 1.045 277 V CA 1.382 63.564 62.300 -0.197 0.000 1.024 277 V CB -0.584 31.141 31.823 -0.163 0.000 0.651 277 V HN 0.465 nan 8.190 nan 0.000 0.449 278 L N 0.663 121.680 121.223 -0.345 0.000 2.353 278 L HA -0.109 4.232 4.340 0.000 0.000 0.220 278 L C 2.133 178.761 176.870 -0.402 0.000 1.133 278 L CA 1.832 56.434 54.840 -0.396 0.000 0.798 278 L CB -0.740 40.966 42.059 -0.588 0.000 0.922 278 L HN 0.619 nan 8.230 nan 0.000 0.445 279 T N -6.109 108.156 114.554 -0.482 0.000 3.040 279 T HA 0.041 4.391 4.350 0.000 0.000 0.266 279 T C 1.686 176.305 174.700 -0.135 0.000 1.005 279 T CA 0.364 62.200 62.100 -0.441 0.000 0.906 279 T CB 0.208 68.582 68.868 -0.824 0.000 1.082 279 T HN 0.268 nan 8.240 nan 0.000 0.531 280 S N 1.970 117.608 115.700 -0.103 0.000 2.447 280 S HA 0.018 4.488 4.470 0.000 0.000 0.233 280 S C 1.578 176.192 174.600 0.023 0.000 1.006 280 S CA 0.380 58.549 58.200 -0.051 0.000 0.957 280 S CB -0.461 62.699 63.200 -0.067 0.000 0.773 280 S HN 0.559 nan 8.310 nan 0.000 0.507 281 K N -0.550 119.890 120.400 0.066 0.000 2.372 281 K HA 0.271 4.591 4.320 0.000 0.000 0.200 281 K C 0.553 177.154 176.600 0.001 0.000 1.022 281 K CA -0.204 56.114 56.287 0.051 0.000 1.125 281 K CB -0.023 32.500 32.500 0.040 0.000 0.855 281 K HN 0.263 nan 8.250 nan 0.000 0.524 282 Y N 1.296 121.517 120.300 -0.132 0.000 2.224 282 Y HA -0.101 4.449 4.550 0.001 0.000 0.289 282 Y C 1.169 177.044 175.900 -0.041 0.000 1.146 282 Y CA 1.223 59.247 58.100 -0.127 0.000 1.182 282 Y CB 0.183 38.586 38.460 -0.094 0.000 0.983 282 Y HN -0.059 nan 8.280 nan 0.000 0.524 283 R N 0.000 120.579 120.500 0.132 0.000 2.786 283 R HA 0.000 4.340 4.340 0.000 0.000 0.208 283 R CA 0.000 56.154 56.100 0.090 0.000 0.921 283 R CB 0.000 30.346 30.300 0.077 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535