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 3ksf_1_G DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.679 174.700 -0.035 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 4 I N 3.382 123.927 120.570 -0.042 0.000 2.325 4 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 4 I C 0.887 176.978 176.117 -0.044 0.000 1.019 4 I CA -0.755 60.513 61.300 -0.053 0.000 1.302 4 I CB 0.709 38.666 38.000 -0.072 0.000 1.401 4 I HN 0.524 nan 8.210 nan 0.000 0.485 5 N N 8.776 127.449 118.700 -0.046 0.000 2.414 5 N HA 0.074 4.814 4.740 -0.000 0.000 0.268 5 N C -2.330 173.147 175.510 -0.054 0.000 1.286 5 N CA -0.913 52.111 53.050 -0.044 0.000 0.896 5 N CB 0.553 39.013 38.487 -0.044 0.000 1.093 5 N HN 0.265 nan 8.380 nan 0.000 0.480 6 P HA -0.032 nan 4.420 nan 0.000 0.263 6 P C -0.693 176.546 177.300 -0.102 0.000 1.168 6 P CA 0.472 63.540 63.100 -0.053 0.000 0.759 6 P CB 0.368 32.047 31.700 -0.035 0.000 0.782 7 T N 2.697 117.156 114.554 -0.159 0.000 2.837 7 T HA 0.194 4.544 4.350 -0.000 0.000 0.285 7 T C 0.331 174.827 174.700 -0.341 0.000 0.984 7 T CA -0.435 61.465 62.100 -0.334 0.000 1.049 7 T CB 0.157 68.635 68.868 -0.649 0.000 0.947 7 T HN 0.330 nan 8.240 nan 0.000 0.472 8 N N 2.186 120.712 118.700 -0.291 0.000 2.918 8 N HA 0.160 4.900 4.740 -0.000 0.000 0.247 8 N C 0.234 175.625 175.510 -0.199 0.000 1.117 8 N CA -0.324 52.615 53.050 -0.184 0.000 1.005 8 N CB 0.139 38.560 38.487 -0.109 0.000 1.297 8 N HN 0.535 nan 8.380 nan 0.000 0.513 9 Y N 0.925 121.133 120.300 -0.154 0.000 2.352 9 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 9 Y C 2.384 178.187 175.900 -0.161 0.000 1.136 9 Y CA 0.992 58.972 58.100 -0.200 0.000 1.227 9 Y CB -0.107 38.069 38.460 -0.474 0.000 0.991 9 Y HN 0.453 nan 8.280 nan 0.000 0.545 10 T N 0.179 114.727 114.554 -0.010 0.000 2.777 10 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 10 T C 1.960 176.668 174.700 0.014 0.000 1.040 10 T CA 1.290 63.392 62.100 0.004 0.000 1.141 10 T CB -0.544 68.322 68.868 -0.004 0.000 0.868 10 T HN 0.183 nan 8.240 nan 0.000 0.444 11 L N 1.084 122.304 121.223 -0.005 0.000 2.056 11 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 11 L C 2.118 178.992 176.870 0.007 0.000 1.078 11 L CA 1.402 56.239 54.840 -0.006 0.000 0.749 11 L CB -0.847 41.197 42.059 -0.025 0.000 0.901 11 L HN 0.145 nan 8.230 nan 0.000 0.433 12 L N -0.288 120.941 121.223 0.010 0.000 2.046 12 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 12 L C 2.425 179.337 176.870 0.070 0.000 1.077 12 L CA 1.827 56.689 54.840 0.037 0.000 0.747 12 L CB -0.761 41.326 42.059 0.046 0.000 0.896 12 L HN 0.269 nan 8.230 nan 0.000 0.432 13 K N -0.613 119.841 120.400 0.090 0.000 2.097 13 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 13 K C 2.167 178.799 176.600 0.053 0.000 1.050 13 K CA 1.467 57.804 56.287 0.084 0.000 0.938 13 K CB -0.139 32.417 32.500 0.093 0.000 0.718 13 K HN 0.305 nan 8.250 nan 0.000 0.442 14 K N 1.400 121.823 120.400 0.039 0.000 2.057 14 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 14 K C 1.982 178.594 176.600 0.019 0.000 1.050 14 K CA 1.326 57.628 56.287 0.025 0.000 0.935 14 K CB 0.152 32.663 32.500 0.018 0.000 0.715 14 K HN 0.143 nan 8.250 nan 0.000 0.439 15 Q N -0.192 119.620 119.800 0.019 0.000 2.123 15 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 15 Q C 2.118 178.127 176.000 0.016 0.000 0.966 15 Q CA 1.164 56.974 55.803 0.013 0.000 0.845 15 Q CB -0.066 28.677 28.738 0.008 0.000 0.907 15 Q HN 0.389 nan 8.270 nan 0.000 0.439 16 A N 1.456 124.294 122.820 0.029 0.000 1.858 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 16 A C 2.344 179.939 177.584 0.017 0.000 1.190 16 A CA 1.738 53.794 52.037 0.032 0.000 0.617 16 A CB -0.915 18.118 19.000 0.055 0.000 0.827 16 A HN 0.394 nan 8.150 nan 0.000 0.443 17 A N -0.870 121.961 122.820 0.018 0.000 1.908 17 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 17 A C 2.517 180.099 177.584 -0.003 0.000 1.181 17 A CA 2.347 54.389 52.037 0.007 0.000 0.627 17 A CB -1.033 17.976 19.000 0.014 0.000 0.818 17 A HN 0.615 nan 8.150 nan 0.000 0.445 18 S N -0.854 114.846 115.700 0.001 0.000 2.368 18 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 18 S C 1.937 176.531 174.600 -0.010 0.000 1.030 18 S CA 1.504 59.702 58.200 -0.004 0.000 0.999 18 S CB -0.455 62.745 63.200 -0.000 0.000 0.844 18 S HN 0.488 nan 8.310 nan 0.000 0.459 19 L N 2.143 123.361 121.223 -0.008 0.000 2.046 19 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 19 L C 1.766 178.620 176.870 -0.026 0.000 1.077 19 L CA 1.952 56.783 54.840 -0.013 0.000 0.747 19 L CB -0.517 41.537 42.059 -0.007 0.000 0.896 19 L HN 0.670 nan 8.230 nan 0.000 0.432 20 I N -3.459 117.091 120.570 -0.034 0.000 3.976 20 I HA 0.210 4.379 4.170 -0.000 0.000 0.337 20 I C 0.632 176.696 176.117 -0.088 0.000 1.359 20 I CA -0.386 60.877 61.300 -0.062 0.000 1.098 20 I CB -0.488 37.471 38.000 -0.067 0.000 1.027 20 I HN 0.124 nan 8.210 nan 0.000 0.394 21 E N 2.875 123.040 120.200 -0.058 0.000 2.493 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.255 21 E C -0.196 176.364 176.600 -0.066 0.000 0.999 21 E CA 0.553 56.920 56.400 -0.054 0.000 0.934 21 E CB 0.183 29.868 29.700 -0.024 0.000 0.940 21 E HN 0.400 nan 8.360 nan 0.000 0.473 22 D N 2.173 122.517 120.400 -0.093 0.000 3.028 22 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 22 D C -0.743 175.487 176.300 -0.117 0.000 1.100 22 D CA 1.059 55.029 54.000 -0.050 0.000 0.995 22 D CB -0.544 40.267 40.800 0.018 0.000 1.108 22 D HN 0.508 nan 8.370 nan 0.000 0.421 23 E N -0.554 119.495 120.200 -0.253 0.000 2.242 23 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 23 E C 0.559 176.880 176.600 -0.465 0.000 1.002 23 E CA -0.219 56.068 56.400 -0.188 0.000 0.841 23 E CB 1.019 30.658 29.700 -0.102 0.000 1.109 23 E HN 0.346 nan 8.360 nan 0.000 0.394 24 H N -1.116 117.972 119.070 0.029 0.000 3.540 24 H HA 0.086 4.642 4.556 -0.000 0.000 0.259 24 H C -0.428 174.910 175.328 0.018 0.000 1.197 24 H CA -0.220 55.837 56.048 0.015 0.000 1.136 24 H CB 0.279 30.047 29.762 0.011 0.000 1.605 24 H HN 0.418 nan 8.280 nan 0.000 0.657 25 H N 1.454 120.546 119.070 0.037 0.000 2.944 25 H HA 0.047 4.603 4.556 -0.000 0.000 0.278 25 H C 1.519 176.825 175.328 -0.037 0.000 1.083 25 H CA -0.067 55.983 56.048 0.004 0.000 1.479 25 H CB 0.509 30.266 29.762 -0.009 0.000 1.486 25 H HN 0.255 nan 8.280 nan 0.000 0.493 26 M N 4.518 123.925 119.600 -0.321 0.000 2.073 26 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 26 M C 0.948 177.115 176.300 -0.220 0.000 1.070 26 M CA 1.748 56.901 55.300 -0.245 0.000 1.103 26 M CB 0.028 32.491 32.600 -0.227 0.000 1.321 26 M HN 0.660 nan 8.290 nan 0.000 0.405 27 I N 0.774 121.188 120.570 -0.259 0.000 2.286 27 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 27 I C 2.715 178.856 176.117 0.040 0.000 1.115 27 I CA 1.566 62.821 61.300 -0.076 0.000 1.392 27 I CB -1.993 36.009 38.000 0.003 0.000 1.065 27 I HN 0.398 nan 8.210 nan 0.000 0.418 28 A N 0.870 123.838 122.820 0.247 0.000 1.898 28 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 28 A C 2.391 179.980 177.584 0.008 0.000 1.181 28 A CA 1.217 53.329 52.037 0.124 0.000 0.620 28 A CB -0.661 18.418 19.000 0.132 0.000 0.819 28 A HN 0.350 nan 8.150 nan 0.000 0.442 29 I N -0.218 120.337 120.570 -0.026 0.000 2.179 29 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 29 I C 2.342 178.364 176.117 -0.159 0.000 1.088 29 I CA 1.113 62.358 61.300 -0.091 0.000 1.357 29 I CB -0.274 37.654 38.000 -0.121 0.000 1.051 29 I HN 0.291 nan 8.210 nan 0.000 0.409 30 L N -0.352 120.714 121.223 -0.261 0.000 2.093 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 30 L C 2.664 179.460 176.870 -0.123 0.000 1.085 30 L CA 1.102 55.669 54.840 -0.456 0.000 0.755 30 L CB -0.620 41.083 42.059 -0.595 0.000 0.904 30 L HN 0.204 nan 8.230 nan 0.000 0.435 31 S N 0.102 115.758 115.700 -0.073 0.000 2.348 31 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 31 S C 1.752 176.340 174.600 -0.020 0.000 1.033 31 S CA 1.330 59.508 58.200 -0.038 0.000 1.010 31 S CB -0.299 62.871 63.200 -0.050 0.000 0.891 31 S HN 0.424 nan 8.310 nan 0.000 0.442 32 N N 0.908 119.594 118.700 -0.023 0.000 2.244 32 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 32 N C 1.514 177.034 175.510 0.017 0.000 1.016 32 N CA 0.824 53.866 53.050 -0.013 0.000 0.866 32 N CB -0.297 38.178 38.487 -0.020 0.000 0.980 32 N HN 0.257 nan 8.380 nan 0.000 0.430 33 M N 0.386 120.013 119.600 0.046 0.000 2.254 33 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 33 M C 2.119 178.527 176.300 0.179 0.000 1.066 33 M CA 0.827 56.199 55.300 0.121 0.000 1.123 33 M CB -1.126 31.570 32.600 0.160 0.000 1.388 33 M HN 0.166 nan 8.290 nan 0.000 0.425 34 S N 0.652 116.481 115.700 0.215 0.000 2.368 34 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 34 S C 2.135 176.731 174.600 -0.006 0.000 1.030 34 S CA 1.254 59.513 58.200 0.098 0.000 0.999 34 S CB -0.698 62.533 63.200 0.052 0.000 0.844 34 S HN 0.410 nan 8.310 nan 0.000 0.459 35 A N 1.996 124.808 122.820 -0.012 0.000 1.877 35 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 35 A C 2.267 179.842 177.584 -0.014 0.000 1.186 35 A CA 1.561 53.578 52.037 -0.033 0.000 0.620 35 A CB -0.991 17.986 19.000 -0.038 0.000 0.822 35 A HN 0.530 nan 8.150 nan 0.000 0.443 36 L N -0.104 121.123 121.223 0.006 0.000 2.012 36 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 36 L C 2.300 179.179 176.870 0.015 0.000 1.073 36 L CA 1.805 56.652 54.840 0.011 0.000 0.748 36 L CB -0.513 41.561 42.059 0.026 0.000 0.891 36 L HN 0.408 nan 8.230 nan 0.000 0.431 37 L N -0.453 120.788 121.223 0.029 0.000 2.046 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 37 L C 2.375 179.250 176.870 0.008 0.000 1.077 37 L CA 1.584 56.443 54.840 0.031 0.000 0.747 37 L CB -0.792 41.287 42.059 0.033 0.000 0.896 37 L HN 0.424 nan 8.230 nan 0.000 0.432 38 N N 0.109 118.801 118.700 -0.015 0.000 2.166 38 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 38 N C 1.388 176.886 175.510 -0.020 0.000 1.019 38 N CA 1.356 54.391 53.050 -0.024 0.000 0.856 38 N CB -0.025 38.431 38.487 -0.051 0.000 0.993 38 N HN 0.191 nan 8.380 nan 0.000 0.426 39 D N -0.723 119.664 120.400 -0.020 0.000 2.348 39 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 39 D C 0.508 176.792 176.300 -0.027 0.000 0.970 39 D CA 0.646 54.632 54.000 -0.022 0.000 0.889 39 D CB -0.078 40.709 40.800 -0.021 0.000 0.912 39 D HN 0.403 nan 8.370 nan 0.000 0.524 40 N N -0.363 118.321 118.700 -0.028 0.000 2.159 40 N HA 0.109 4.849 4.740 -0.000 0.000 0.217 40 N C -0.185 175.283 175.510 -0.070 0.000 1.223 40 N CA -0.019 53.000 53.050 -0.051 0.000 0.896 40 N CB 1.799 40.254 38.487 -0.053 0.000 1.064 40 N HN 0.114 nan 8.380 nan 0.000 0.518 41 L N 1.552 122.755 121.223 -0.034 0.000 2.298 41 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 41 L C -0.301 176.560 176.870 -0.014 0.000 1.013 41 L CA -0.709 54.120 54.840 -0.018 0.000 0.824 41 L CB 1.676 43.772 42.059 0.062 0.000 1.221 41 L HN -0.130 nan 8.230 nan 0.000 0.418 42 D N 2.460 122.838 120.400 -0.038 0.000 2.312 42 D HA 0.143 4.783 4.640 -0.000 0.000 0.248 42 D C -0.055 176.220 176.300 -0.040 0.000 1.086 42 D CA 0.271 54.249 54.000 -0.038 0.000 0.948 42 D CB 0.772 41.542 40.800 -0.049 0.000 1.162 42 D HN 0.466 nan 8.370 nan 0.000 0.446 43 Q N -0.206 119.572 119.800 -0.037 0.000 2.451 43 Q HA -0.208 4.132 4.340 -0.000 0.000 0.305 43 Q C -0.468 175.506 176.000 -0.045 0.000 1.345 43 Q CA 0.554 56.328 55.803 -0.048 0.000 0.854 43 Q CB -1.916 26.776 28.738 -0.077 0.000 1.162 43 Q HN 0.515 nan 8.270 nan 0.000 0.440 44 I N -4.267 116.306 120.570 0.005 0.000 2.957 44 I HA 0.552 4.722 4.170 -0.000 0.000 0.310 44 I C 0.727 176.882 176.117 0.063 0.000 1.063 44 I CA -0.982 60.357 61.300 0.064 0.000 1.033 44 I CB 1.828 39.911 38.000 0.138 0.000 1.230 44 I HN -0.051 nan 8.210 nan 0.000 0.447 45 N N 1.524 120.288 118.700 0.108 0.000 2.460 45 N HA 0.155 4.895 4.740 -0.000 0.000 0.193 45 N C -0.825 174.790 175.510 0.176 0.000 1.080 45 N CA 0.056 53.163 53.050 0.094 0.000 0.869 45 N CB 0.526 39.064 38.487 0.086 0.000 1.201 45 N HN 0.771 nan 8.380 nan 0.000 0.457 46 W N 0.100 121.396 121.300 -0.008 0.000 3.372 46 W HA 0.564 5.224 4.660 -0.000 0.000 0.315 46 W C -1.954 174.571 176.519 0.010 0.000 1.223 46 W CA -0.864 56.478 57.345 -0.006 0.000 1.202 46 W CB 1.173 30.608 29.460 -0.042 0.000 1.367 46 W HN -0.194 nan 8.180 nan 0.000 0.531 47 V N 6.743 126.519 119.914 -0.229 0.000 2.610 47 V HA 0.947 5.067 4.120 -0.000 0.000 0.298 47 V C -0.488 175.232 176.094 -0.622 0.000 1.067 47 V CA 0.553 62.709 62.300 -0.241 0.000 0.894 47 V CB 0.942 32.690 31.823 -0.125 0.000 1.015 47 V HN 1.077 nan 8.190 nan 0.000 0.432 48 G N 5.085 113.504 108.800 -0.635 0.000 2.494 48 G HA2 0.650 4.610 3.960 -0.000 0.000 0.308 48 G HA3 0.650 4.610 3.960 -0.000 0.000 0.308 48 G C -1.929 172.623 174.900 -0.581 0.000 1.263 48 G CA -0.536 44.192 45.100 -0.621 0.000 0.840 48 G HN 0.641 nan 8.290 nan 0.000 0.479 49 F N -0.962 119.026 119.950 0.062 0.000 2.588 49 F HA 0.749 5.275 4.527 -0.000 0.000 0.314 49 F C -1.021 174.810 175.800 0.052 0.000 1.069 49 F CA -0.746 57.326 58.000 0.119 0.000 0.931 49 F CB 2.467 41.490 39.000 0.038 0.000 1.260 49 F HN 0.359 nan 8.300 nan 0.000 0.465 50 Y N 1.611 122.077 120.300 0.277 0.000 2.462 50 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 50 Y C -1.046 174.923 175.900 0.114 0.000 0.976 50 Y CA -0.937 57.257 58.100 0.157 0.000 1.044 50 Y CB 1.890 40.395 38.460 0.075 0.000 1.230 50 Y HN 0.289 nan 8.280 nan 0.000 0.455 51 L N 3.553 124.884 121.223 0.180 0.000 2.346 51 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 51 L C -0.953 175.967 176.870 0.083 0.000 1.007 51 L CA -0.724 54.176 54.840 0.099 0.000 0.818 51 L CB 1.468 43.551 42.059 0.040 0.000 1.284 51 L HN 0.461 nan 8.230 nan 0.000 0.424 52 L N 3.297 124.548 121.223 0.047 0.000 2.385 52 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 52 L C -0.412 176.476 176.870 0.030 0.000 1.106 52 L CA 0.808 55.668 54.840 0.034 0.000 0.856 52 L CB -0.339 41.723 42.059 0.004 0.000 1.186 52 L HN 0.615 nan 8.230 nan 0.000 0.453 53 E N 3.590 123.815 120.200 0.042 0.000 2.331 53 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 53 E C -0.763 175.867 176.600 0.050 0.000 0.895 53 E CA -0.722 55.701 56.400 0.039 0.000 0.753 53 E CB 1.495 31.218 29.700 0.039 0.000 1.216 53 E HN 0.389 nan 8.360 nan 0.000 0.434 54 Q N 1.633 121.457 119.800 0.041 0.000 2.461 54 Q HA -0.331 4.009 4.340 -0.000 0.000 0.264 54 Q C -0.293 175.730 176.000 0.039 0.000 1.085 54 Q CA 1.451 57.279 55.803 0.041 0.000 1.006 54 Q CB -2.152 26.619 28.738 0.055 0.000 1.437 54 Q HN 1.022 nan 8.270 nan 0.000 0.514 55 N N -0.417 118.303 118.700 0.033 0.000 2.818 55 N HA -0.239 4.500 4.740 -0.000 0.000 0.250 55 N C -0.283 175.247 175.510 0.032 0.000 1.108 55 N CA 1.161 54.228 53.050 0.027 0.000 0.745 55 N CB -0.090 38.410 38.487 0.022 0.000 1.104 55 N HN 0.766 nan 8.380 nan 0.000 0.557 56 E N -0.460 119.768 120.200 0.047 0.000 2.454 56 E HA 0.458 4.807 4.350 -0.000 0.000 0.279 56 E C -1.146 175.494 176.600 0.067 0.000 1.029 56 E CA -1.009 55.424 56.400 0.056 0.000 0.831 56 E CB 0.923 30.677 29.700 0.089 0.000 1.405 56 E HN 0.114 nan 8.360 nan 0.000 0.463 57 L N 1.804 123.067 121.223 0.067 0.000 2.292 57 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 57 L C -0.447 176.537 176.870 0.190 0.000 1.065 57 L CA -0.678 54.230 54.840 0.113 0.000 0.806 57 L CB 0.751 42.830 42.059 0.033 0.000 1.175 57 L HN 0.455 nan 8.230 nan 0.000 0.431 58 I N 4.062 124.746 120.570 0.191 0.000 2.465 58 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 58 I C -0.194 175.941 176.117 0.030 0.000 1.014 58 I CA -1.005 60.339 61.300 0.074 0.000 1.093 58 I CB 2.151 40.147 38.000 -0.007 0.000 1.267 58 I HN 0.367 nan 8.210 nan 0.000 0.431 59 L N 5.784 126.924 121.223 -0.137 0.000 2.615 59 L HA 0.229 4.569 4.340 -0.000 0.000 0.284 59 L C 0.495 177.255 176.870 -0.184 0.000 1.237 59 L CA 1.087 55.652 54.840 -0.457 0.000 0.905 59 L CB 0.067 41.966 42.059 -0.267 0.000 1.149 59 L HN 0.745 nan 8.230 nan 0.000 0.499 60 G N 4.029 112.738 108.800 -0.151 0.000 3.175 60 G HA2 0.624 4.584 3.960 -0.000 0.000 0.255 60 G HA3 0.624 4.584 3.960 -0.000 0.000 0.255 60 G C -2.932 172.053 174.900 0.141 0.000 1.352 60 G CA -1.305 43.810 45.100 0.025 0.000 1.037 60 G HN 0.522 nan 8.290 nan 0.000 0.556 61 P HA 0.326 nan 4.420 nan 0.000 0.265 61 P C -0.906 176.439 177.300 0.076 0.000 1.187 61 P CA 0.468 63.578 63.100 0.016 0.000 0.766 61 P CB 0.209 31.907 31.700 -0.002 0.000 0.820 62 F N -0.754 119.072 119.950 -0.206 0.000 2.773 62 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 62 F C -1.650 173.888 175.800 -0.437 0.000 1.160 62 F CA -1.155 56.543 58.000 -0.503 0.000 0.920 62 F CB 1.020 39.408 39.000 -1.021 0.000 1.323 62 F HN 0.001 nan 8.300 nan 0.000 0.457 63 Q N 1.548 121.139 119.800 -0.348 0.000 2.341 63 Q HA 0.707 5.047 4.340 -0.000 0.000 0.268 63 Q C 0.019 175.925 176.000 -0.156 0.000 1.013 63 Q CA -0.088 55.567 55.803 -0.247 0.000 0.798 63 Q CB 1.341 29.970 28.738 -0.182 0.000 1.253 63 Q HN 1.282 nan 8.270 nan 0.000 0.457 64 G N 1.506 110.333 108.800 0.045 0.000 2.332 64 G HA2 0.006 3.966 3.960 -0.000 0.000 0.265 64 G HA3 0.006 3.966 3.960 -0.000 0.000 0.265 64 G C -1.357 173.810 174.900 0.446 0.000 1.329 64 G CA -0.968 44.213 45.100 0.135 0.000 0.949 64 G HN 0.640 nan 8.290 nan 0.000 0.476 65 H N 0.926 120.274 119.070 0.463 0.000 2.505 65 H HA 0.451 5.007 4.556 -0.000 0.000 0.355 65 H C -1.981 173.586 175.328 0.399 0.000 1.179 65 H CA -1.523 54.741 56.048 0.360 0.000 1.343 65 H CB 1.051 30.945 29.762 0.220 0.000 1.501 65 H HN 0.233 nan 8.280 nan 0.000 0.569 66 P HA -0.033 nan 4.420 nan 0.000 0.264 66 P C -1.073 176.285 177.300 0.096 0.000 1.179 66 P CA 0.475 63.756 63.100 0.301 0.000 0.763 66 P CB 0.586 32.409 31.700 0.206 0.000 0.806 67 A N 2.285 125.075 122.820 -0.050 0.000 2.483 67 A HA 0.536 4.856 4.320 -0.000 0.000 0.286 67 A C -0.615 176.917 177.584 -0.087 0.000 1.207 67 A CA -0.549 51.374 52.037 -0.189 0.000 0.764 67 A CB 0.668 19.370 19.000 -0.496 0.000 1.341 67 A HN 0.548 nan 8.150 nan 0.000 0.428 68 C N 0.532 119.778 119.300 -0.090 0.000 2.642 68 C HA 0.293 4.752 4.460 -0.000 0.000 0.420 68 C C 2.026 177.058 174.990 0.070 0.000 1.349 68 C CA -0.193 58.821 59.018 -0.006 0.000 1.821 68 C CB -0.286 27.429 27.740 -0.042 0.000 2.637 68 C HN 0.528 nan 8.230 nan 0.000 0.605 69 V N 2.229 122.170 119.914 0.046 0.000 2.446 69 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 69 V C 0.515 176.512 176.094 -0.162 0.000 1.039 69 V CA 1.528 63.782 62.300 -0.077 0.000 1.045 69 V CB -0.613 31.104 31.823 -0.177 0.000 0.681 69 V HN 0.843 nan 8.190 nan 0.000 0.459 70 H N -0.685 118.445 119.070 0.100 0.000 2.476 70 H HA 0.677 5.233 4.556 -0.000 0.000 0.328 70 H C -0.614 174.724 175.328 0.016 0.000 1.073 70 H CA -0.396 55.696 56.048 0.074 0.000 1.229 70 H CB 1.157 30.942 29.762 0.039 0.000 1.432 70 H HN 0.140 nan 8.280 nan 0.000 0.477 71 I N 5.029 125.646 120.570 0.078 0.000 2.439 71 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 71 I C -2.546 173.556 176.117 -0.025 0.000 1.021 71 I CA -2.181 59.087 61.300 -0.055 0.000 1.091 71 I CB 2.195 40.037 38.000 -0.264 0.000 1.242 71 I HN 0.361 nan 8.210 nan 0.000 0.439 72 P HA 0.236 nan 4.420 nan 0.000 0.274 72 P C -0.154 177.132 177.300 -0.023 0.000 1.237 72 P CA -0.278 62.819 63.100 -0.006 0.000 0.793 72 P CB 0.722 32.419 31.700 -0.005 0.000 0.977 73 I N 1.355 121.919 120.570 -0.010 0.000 2.710 73 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 73 I C 1.614 177.726 176.117 -0.007 0.000 1.181 73 I CA 1.168 62.461 61.300 -0.012 0.000 1.430 73 I CB -0.511 37.488 38.000 -0.002 0.000 1.367 73 I HN 0.735 nan 8.210 nan 0.000 0.577 74 G N 4.384 113.182 108.800 -0.004 0.000 2.179 74 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 74 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 74 G C 0.134 175.044 174.900 0.018 0.000 0.977 74 G CA 0.001 45.108 45.100 0.012 0.000 0.641 74 G HN 0.548 nan 8.290 nan 0.000 0.533 75 K N 0.887 121.284 120.400 -0.005 0.000 2.206 75 K HA 0.637 4.957 4.320 -0.000 0.000 0.264 75 K C 0.918 177.496 176.600 -0.037 0.000 0.967 75 K CA 1.007 57.289 56.287 -0.009 0.000 0.844 75 K CB 0.978 33.459 32.500 -0.031 0.000 1.099 75 K HN 1.711 nan 8.250 nan 0.000 0.441 76 G N 1.059 109.867 108.800 0.014 0.000 2.855 76 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.352 76 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.352 76 G C 0.579 175.430 174.900 -0.081 0.000 1.415 76 G CA -0.496 44.561 45.100 -0.071 0.000 0.871 76 G HN 0.412 nan 8.290 nan 0.000 0.543 77 V N -0.213 119.463 119.914 -0.397 0.000 2.343 77 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 77 V C 3.124 179.062 176.094 -0.260 0.000 1.051 77 V CA 2.845 64.812 62.300 -0.555 0.000 1.036 77 V CB -1.090 30.342 31.823 -0.652 0.000 0.654 77 V HN 0.900 nan 8.190 nan 0.000 0.451 78 C N 0.820 119.946 119.300 -0.291 0.000 2.453 78 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 78 C C 2.985 177.874 174.990 -0.169 0.000 1.262 78 C CA 0.736 59.600 59.018 -0.257 0.000 1.718 78 C CB -1.642 25.840 27.740 -0.431 0.000 2.031 78 C HN 0.668 nan 8.230 nan 0.000 0.480 79 G N 0.052 108.759 108.800 -0.155 0.000 2.432 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 79 G C 1.670 176.559 174.900 -0.017 0.000 1.135 79 G CA 1.684 46.735 45.100 -0.081 0.000 0.767 79 G HN 0.517 nan 8.290 nan 0.000 0.550 80 T N 1.494 116.067 114.554 0.032 0.000 2.857 80 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 80 T C 2.832 177.569 174.700 0.062 0.000 1.048 80 T CA 1.230 63.387 62.100 0.095 0.000 1.139 80 T CB -0.296 68.734 68.868 0.269 0.000 0.874 80 T HN 0.358 nan 8.240 nan 0.000 0.455 81 A N 1.627 124.463 122.820 0.026 0.000 1.940 81 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 81 A C 2.632 180.215 177.584 -0.002 0.000 1.176 81 A CA 1.997 54.040 52.037 0.010 0.000 0.631 81 A CB -1.006 17.975 19.000 -0.032 0.000 0.814 81 A HN 0.498 nan 8.150 nan 0.000 0.446 82 V N -1.558 118.341 119.914 -0.024 0.000 2.488 82 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 82 V C 2.419 178.513 176.094 -0.000 0.000 1.046 82 V CA 2.143 64.425 62.300 -0.031 0.000 1.053 82 V CB -1.220 30.576 31.823 -0.044 0.000 0.679 82 V HN 0.650 nan 8.190 nan 0.000 0.458 83 S N 0.683 116.389 115.700 0.010 0.000 2.402 83 S HA -0.119 4.350 4.470 -0.000 0.000 0.229 83 S C 1.800 176.420 174.600 0.033 0.000 1.021 83 S CA 1.419 59.631 58.200 0.020 0.000 0.974 83 S CB -0.544 62.667 63.200 0.018 0.000 0.800 83 S HN 0.766 nan 8.310 nan 0.000 0.484 84 E N 0.933 121.158 120.200 0.041 0.000 2.318 84 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 84 E C 0.016 176.660 176.600 0.074 0.000 0.998 84 E CA -0.046 56.385 56.400 0.051 0.000 0.859 84 E CB -0.025 29.707 29.700 0.054 0.000 0.812 84 E HN 0.438 nan 8.360 nan 0.000 0.492 85 R N 0.449 120.997 120.500 0.080 0.000 3.532 85 R HA -0.155 4.185 4.340 -0.000 0.000 0.284 85 R C -0.453 175.964 176.300 0.195 0.000 1.140 85 R CA 0.551 56.736 56.100 0.143 0.000 0.768 85 R CB -1.818 28.608 30.300 0.209 0.000 1.252 85 R HN 0.114 nan 8.270 nan 0.000 0.454 86 R N -0.625 119.947 120.500 0.120 0.000 2.774 86 R HA 0.349 4.689 4.340 -0.000 0.000 0.272 86 R C -0.418 175.928 176.300 0.077 0.000 1.000 86 R CA -0.972 55.195 56.100 0.112 0.000 0.906 86 R CB 1.541 31.890 30.300 0.080 0.000 1.227 86 R HN -0.098 nan 8.270 nan 0.000 0.468 87 T N 2.748 117.343 114.554 0.067 0.000 2.928 87 T HA 0.028 4.378 4.350 -0.000 0.000 0.305 87 T C -0.172 174.547 174.700 0.032 0.000 1.035 87 T CA 0.073 62.193 62.100 0.033 0.000 1.145 87 T CB 0.387 69.266 68.868 0.019 0.000 0.963 87 T HN 0.182 nan 8.240 nan 0.000 0.545 88 Q N 2.402 122.209 119.800 0.011 0.000 2.348 88 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 88 Q C -0.975 175.028 176.000 0.005 0.000 0.998 88 Q CA -0.495 55.331 55.803 0.037 0.000 0.831 88 Q CB 2.036 30.792 28.738 0.030 0.000 1.251 88 Q HN 0.399 nan 8.270 nan 0.000 0.456 89 V N 3.085 123.029 119.914 0.050 0.000 2.357 89 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 89 V C -0.175 175.980 176.094 0.102 0.000 1.018 89 V CA -0.710 61.625 62.300 0.059 0.000 0.841 89 V CB 1.807 33.673 31.823 0.072 0.000 0.991 89 V HN 0.456 nan 8.190 nan 0.000 0.437 90 V N 4.524 124.496 119.914 0.097 0.000 2.350 90 V HA 0.449 4.569 4.120 -0.000 0.000 0.285 90 V C 1.032 177.188 176.094 0.104 0.000 1.014 90 V CA 0.180 62.545 62.300 0.108 0.000 0.831 90 V CB 1.194 33.027 31.823 0.016 0.000 1.000 90 V HN 0.937 nan 8.190 nan 0.000 0.433 91 A N 3.304 126.179 122.820 0.091 0.000 1.968 91 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 91 A C 0.897 178.489 177.584 0.013 0.000 1.169 91 A CA 1.380 53.451 52.037 0.056 0.000 0.638 91 A CB -0.031 18.998 19.000 0.049 0.000 0.812 91 A HN 0.756 nan 8.150 nan 0.000 0.446 92 D N -1.526 118.880 120.400 0.011 0.000 2.479 92 D HA 0.339 4.979 4.640 -0.000 0.000 0.246 92 D C 0.670 176.930 176.300 -0.067 0.000 1.336 92 D CA -0.406 53.565 54.000 -0.049 0.000 0.967 92 D CB 1.387 42.181 40.800 -0.010 0.000 1.275 92 D HN -0.145 nan 8.370 nan 0.000 0.577 93 V N 3.570 123.353 119.914 -0.217 0.000 2.453 93 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 93 V C 1.804 177.816 176.094 -0.137 0.000 1.068 93 V CA 1.918 64.026 62.300 -0.320 0.000 1.070 93 V CB -0.801 30.614 31.823 -0.680 0.000 0.664 93 V HN 0.688 nan 8.190 nan 0.000 0.461 94 H N -0.812 118.214 119.070 -0.074 0.000 2.491 94 H HA -0.070 4.486 4.556 -0.000 0.000 0.290 94 H C 1.811 177.154 175.328 0.024 0.000 1.050 94 H CA 0.800 56.833 56.048 -0.026 0.000 1.309 94 H CB 0.234 29.981 29.762 -0.025 0.000 1.392 94 H HN 0.404 nan 8.280 nan 0.000 0.554 95 Q N 0.016 119.911 119.800 0.158 0.000 2.247 95 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 95 Q C -0.602 175.478 176.000 0.134 0.000 0.872 95 Q CA -0.022 55.852 55.803 0.118 0.000 0.951 95 Q CB 0.225 29.014 28.738 0.086 0.000 1.099 95 Q HN 0.304 nan 8.270 nan 0.000 0.501 96 F N 2.351 122.317 119.950 0.026 0.000 2.361 96 F HA 0.299 4.826 4.527 -0.000 0.000 0.364 96 F C 0.337 176.166 175.800 0.048 0.000 1.120 96 F CA -1.624 56.397 58.000 0.035 0.000 1.102 96 F CB 0.814 39.842 39.000 0.047 0.000 1.183 96 F HN -0.301 nan 8.300 nan 0.000 0.476 97 K N 5.380 125.675 120.400 -0.174 0.000 2.405 97 K HA 0.275 4.595 4.320 -0.000 0.000 0.273 97 K C 0.247 176.911 176.600 0.106 0.000 1.116 97 K CA 1.084 57.331 56.287 -0.067 0.000 1.155 97 K CB -0.802 31.595 32.500 -0.172 0.000 0.858 97 K HN 1.014 nan 8.250 nan 0.000 0.477 98 G N 3.392 112.287 108.800 0.159 0.000 3.320 98 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.430 98 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.430 98 G C -0.825 174.258 174.900 0.304 0.000 0.806 98 G CA 0.112 45.321 45.100 0.181 0.000 0.746 98 G HN 0.965 nan 8.290 nan 0.000 0.414 99 H N 2.193 121.333 119.070 0.117 0.000 2.559 99 H HA 0.756 5.312 4.556 -0.000 0.000 0.343 99 H C 1.767 177.075 175.328 -0.033 0.000 1.209 99 H CA -0.444 55.627 56.048 0.039 0.000 1.287 99 H CB 0.881 30.654 29.762 0.019 0.000 1.650 99 H HN 0.617 nan 8.280 nan 0.000 0.567 100 I N 0.093 120.120 120.570 -0.904 0.000 5.379 100 I HA 0.192 4.362 4.170 -0.000 0.000 0.163 100 I C 1.965 177.837 176.117 -0.408 0.000 0.944 100 I CA 0.335 61.270 61.300 -0.608 0.000 1.448 100 I CB -1.015 36.577 38.000 -0.680 0.000 1.292 100 I HN 0.572 nan 8.210 nan 0.000 0.446 101 A N -0.351 122.231 122.820 -0.396 0.000 1.948 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 101 A C 1.674 179.225 177.584 -0.055 0.000 1.177 101 A CA 1.855 53.769 52.037 -0.205 0.000 0.636 101 A CB -1.438 17.414 19.000 -0.247 0.000 0.815 101 A HN 0.891 nan 8.150 nan 0.000 0.449 102 C N -0.584 118.777 119.300 0.102 0.000 4.454 102 C HA -0.136 4.324 4.460 -0.000 0.000 0.298 102 C C 0.271 175.324 174.990 0.106 0.000 1.384 102 C CA -0.057 59.114 59.018 0.255 0.000 2.002 102 C CB -3.067 24.768 27.740 0.159 0.000 1.249 102 C HN 0.836 nan 8.230 nan 0.000 0.783 103 D N 0.205 120.642 120.400 0.061 0.000 2.493 103 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 103 D C 1.088 177.412 176.300 0.038 0.000 1.142 103 D CA 0.847 54.864 54.000 0.029 0.000 0.872 103 D CB 0.867 41.665 40.800 -0.003 0.000 1.173 103 D HN 0.509 nan 8.370 nan 0.000 0.467 104 A N 3.996 126.844 122.820 0.046 0.000 2.225 104 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 104 A C 1.697 179.302 177.584 0.036 0.000 1.164 104 A CA 0.988 53.053 52.037 0.047 0.000 0.710 104 A CB -0.425 18.605 19.000 0.049 0.000 0.780 104 A HN 0.669 nan 8.150 nan 0.000 0.473 105 N N -0.446 118.276 118.700 0.036 0.000 2.214 105 N HA 0.042 4.782 4.740 -0.000 0.000 0.214 105 N C -0.343 175.172 175.510 0.008 0.000 1.132 105 N CA 0.580 53.648 53.050 0.031 0.000 0.856 105 N CB 0.331 38.854 38.487 0.061 0.000 1.020 105 N HN 0.257 nan 8.380 nan 0.000 0.509 106 S N -0.655 115.036 115.700 -0.014 0.000 2.566 106 S HA 0.428 4.898 4.470 -0.000 0.000 0.324 106 S C 0.524 175.047 174.600 -0.128 0.000 1.081 106 S CA -0.740 57.439 58.200 -0.036 0.000 1.105 106 S CB 1.653 64.851 63.200 -0.003 0.000 0.981 106 S HN -0.053 nan 8.310 nan 0.000 0.464 107 K N 1.903 122.228 120.400 -0.125 0.000 2.262 107 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 107 K C 0.878 177.375 176.600 -0.172 0.000 1.058 107 K CA 0.692 56.858 56.287 -0.203 0.000 0.974 107 K CB 0.067 32.479 32.500 -0.148 0.000 0.910 107 K HN 0.777 nan 8.250 nan 0.000 0.484 108 S N -0.041 115.617 115.700 -0.070 0.000 2.671 108 S HA 0.642 5.112 4.470 -0.000 0.000 0.299 108 S C -0.855 173.844 174.600 0.165 0.000 1.116 108 S CA -0.764 57.446 58.200 0.017 0.000 0.912 108 S CB 3.056 66.265 63.200 0.015 0.000 1.130 108 S HN 0.148 nan 8.310 nan 0.000 0.501 109 E N -0.274 120.070 120.200 0.239 0.000 2.401 109 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 109 E C -2.120 174.471 176.600 -0.015 0.000 1.039 109 E CA -0.834 55.675 56.400 0.183 0.000 0.814 109 E CB 1.956 31.670 29.700 0.023 0.000 1.275 109 E HN 0.770 nan 8.360 nan 0.000 0.448 110 I N 2.924 123.288 120.570 -0.343 0.000 2.607 110 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 110 I C -1.835 174.105 176.117 -0.295 0.000 1.129 110 I CA -0.789 60.273 61.300 -0.397 0.000 1.042 110 I CB 1.817 39.370 38.000 -0.746 0.000 1.242 110 I HN 0.366 nan 8.210 nan 0.000 0.421 111 V N 7.472 127.277 119.914 -0.183 0.000 2.531 111 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 111 V C -0.624 175.421 176.094 -0.082 0.000 1.034 111 V CA -0.625 61.597 62.300 -0.130 0.000 0.865 111 V CB 1.863 33.611 31.823 -0.125 0.000 0.995 111 V HN 0.439 nan 8.190 nan 0.000 0.424 112 V N 7.023 126.902 119.914 -0.059 0.000 2.378 112 V HA 0.440 4.560 4.120 -0.000 0.000 0.288 112 V C -2.196 173.900 176.094 0.003 0.000 1.016 112 V CA -1.917 60.375 62.300 -0.013 0.000 0.840 112 V CB 2.057 33.879 31.823 -0.001 0.000 0.994 112 V HN 0.715 nan 8.190 nan 0.000 0.431 113 P HA 0.292 nan 4.420 nan 0.000 0.271 113 P C -0.756 176.448 177.300 -0.161 0.000 1.216 113 P CA 0.064 63.078 63.100 -0.144 0.000 0.776 113 P CB 1.279 32.860 31.700 -0.198 0.000 0.881 114 I N 2.978 123.389 120.570 -0.264 0.000 2.378 114 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 114 I C 0.046 175.977 176.117 -0.311 0.000 0.992 114 I CA -0.730 60.498 61.300 -0.122 0.000 1.154 114 I CB 0.808 38.809 38.000 0.001 0.000 1.315 114 I HN 0.174 nan 8.210 nan 0.000 0.448 115 F N 4.704 124.673 119.950 0.031 0.000 2.538 115 F HA 0.614 5.141 4.527 -0.000 0.000 0.325 115 F C 0.055 175.864 175.800 0.015 0.000 1.066 115 F CA -0.807 57.206 58.000 0.022 0.000 0.946 115 F CB 1.772 40.783 39.000 0.018 0.000 1.199 115 F HN 0.254 nan 8.300 nan 0.000 0.473 116 K N 1.630 122.160 120.400 0.217 0.000 2.615 116 K HA 0.228 4.548 4.320 -0.000 0.000 0.249 116 K C -1.436 175.234 176.600 0.116 0.000 0.977 116 K CA -0.460 55.901 56.287 0.123 0.000 0.833 116 K CB 1.020 33.559 32.500 0.065 0.000 1.208 116 K HN 0.691 nan 8.250 nan 0.000 0.443 117 D N 4.168 124.621 120.400 0.088 0.000 2.723 117 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 117 D C -0.662 175.686 176.300 0.081 0.000 1.138 117 D CA 1.727 55.766 54.000 0.065 0.000 0.676 117 D CB -0.644 40.185 40.800 0.049 0.000 1.069 117 D HN 0.969 nan 8.370 nan 0.000 0.430 118 D N -1.962 118.497 120.400 0.099 0.000 3.059 118 D HA -0.222 4.418 4.640 -0.000 0.000 0.213 118 D C 0.189 176.633 176.300 0.240 0.000 1.144 118 D CA 1.318 55.375 54.000 0.096 0.000 0.975 118 D CB -0.771 40.045 40.800 0.026 0.000 1.125 118 D HN 0.515 nan 8.370 nan 0.000 0.412 119 K N 0.225 120.784 120.400 0.265 0.000 2.221 119 K HA 0.588 4.908 4.320 -0.000 0.000 0.258 119 K C 0.472 177.168 176.600 0.159 0.000 0.944 119 K CA -0.764 55.651 56.287 0.213 0.000 0.823 119 K CB 2.034 34.594 32.500 0.101 0.000 1.113 119 K HN -0.027 nan 8.250 nan 0.000 0.431 120 I N 4.452 125.009 120.570 -0.021 0.000 2.556 120 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 120 I C 1.322 177.345 176.117 -0.156 0.000 1.114 120 I CA 0.273 61.362 61.300 -0.352 0.000 1.418 120 I CB 0.364 38.145 38.000 -0.366 0.000 1.394 120 I HN 0.692 nan 8.210 nan 0.000 0.552 121 I N 2.078 122.556 120.570 -0.154 0.000 4.154 121 I HA 0.608 4.778 4.170 -0.000 0.000 0.334 121 I C 0.582 176.673 176.117 -0.043 0.000 1.371 121 I CA -0.145 61.115 61.300 -0.065 0.000 1.110 121 I CB 0.550 38.528 38.000 -0.038 0.000 1.085 121 I HN 0.661 nan 8.210 nan 0.000 0.398 122 G N 1.229 109.990 108.800 -0.065 0.000 2.333 122 G HA2 0.429 4.389 3.960 -0.000 0.000 0.288 122 G HA3 0.429 4.389 3.960 -0.000 0.000 0.288 122 G C -1.518 173.394 174.900 0.019 0.000 1.286 122 G CA 0.018 45.130 45.100 0.020 0.000 0.865 122 G HN 0.598 nan 8.290 nan 0.000 0.506 123 V N -2.546 117.449 119.914 0.135 0.000 3.087 123 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 123 V C -1.111 175.102 176.094 0.198 0.000 1.187 123 V CA -1.117 61.250 62.300 0.112 0.000 0.999 123 V CB 1.700 33.544 31.823 0.034 0.000 1.049 123 V HN 1.720 nan 8.190 nan 0.000 0.431 124 L N 2.761 124.032 121.223 0.080 0.000 2.264 124 L HA 0.856 5.196 4.340 -0.000 0.000 0.289 124 L C -0.740 176.061 176.870 -0.115 0.000 1.044 124 L CA 0.501 55.250 54.840 -0.152 0.000 0.807 124 L CB 0.890 42.882 42.059 -0.110 0.000 1.192 124 L HN 1.009 nan 8.230 nan 0.000 0.425 125 D N 5.268 125.623 120.400 -0.075 0.000 2.502 125 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 125 D C -1.195 175.169 176.300 0.107 0.000 1.092 125 D CA -0.112 53.915 54.000 0.045 0.000 0.839 125 D CB 1.070 41.986 40.800 0.193 0.000 1.264 125 D HN 0.521 nan 8.370 nan 0.000 0.511 126 I N 2.938 123.499 120.570 -0.015 0.000 2.499 126 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 126 I C -0.874 175.313 176.117 0.117 0.000 1.048 126 I CA -0.964 60.364 61.300 0.047 0.000 1.062 126 I CB 1.952 39.874 38.000 -0.130 0.000 1.238 126 I HN 0.344 nan 8.210 nan 0.000 0.426 127 D N 5.165 125.728 120.400 0.273 0.000 2.450 127 D HA 0.864 5.504 4.640 -0.000 0.000 0.238 127 D C -0.852 175.619 176.300 0.285 0.000 1.020 127 D CA -0.720 53.443 54.000 0.273 0.000 1.010 127 D CB 2.142 43.021 40.800 0.131 0.000 1.342 127 D HN 0.628 nan 8.370 nan 0.000 0.530 128 A N 0.110 123.037 122.820 0.179 0.000 2.539 128 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 128 A C -2.372 175.208 177.584 -0.007 0.000 1.073 128 A CA -1.475 50.590 52.037 0.047 0.000 0.700 128 A CB 1.968 20.900 19.000 -0.114 0.000 1.296 128 A HN 0.550 nan 8.150 nan 0.000 0.405 129 P HA 0.141 nan 4.420 nan 0.000 0.249 129 P C -0.186 177.085 177.300 -0.048 0.000 1.241 129 P CA 0.667 63.752 63.100 -0.026 0.000 0.781 129 P CB -0.579 31.115 31.700 -0.009 0.000 1.088 130 I N -3.725 116.800 120.570 -0.074 0.000 2.686 130 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 130 I C -0.088 175.969 176.117 -0.099 0.000 1.114 130 I CA -1.263 59.989 61.300 -0.080 0.000 1.038 130 I CB 2.241 40.192 38.000 -0.082 0.000 1.238 130 I HN -0.324 nan 8.210 nan 0.000 0.420 131 T N -0.531 113.973 114.554 -0.083 0.000 2.856 131 T HA 0.195 4.545 4.350 -0.000 0.000 0.306 131 T C 0.197 174.852 174.700 -0.075 0.000 1.062 131 T CA 0.311 62.365 62.100 -0.076 0.000 1.083 131 T CB 0.395 69.231 68.868 -0.055 0.000 0.984 131 T HN 0.879 nan 8.240 nan 0.000 0.542 132 D N -0.812 119.556 120.400 -0.053 0.000 2.751 132 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 132 D C 0.932 177.162 176.300 -0.117 0.000 1.149 132 D CA 0.873 54.846 54.000 -0.045 0.000 0.682 132 D CB -0.568 40.216 40.800 -0.027 0.000 1.068 132 D HN 0.623 nan 8.370 nan 0.000 0.429 133 R N 0.098 120.450 120.500 -0.247 0.000 2.073 133 R HA 0.080 4.419 4.340 -0.000 0.000 0.229 133 R C 0.139 176.090 176.300 -0.581 0.000 1.120 133 R CA 1.298 57.082 56.100 -0.528 0.000 0.967 133 R CB 0.116 29.859 30.300 -0.929 0.000 0.862 133 R HN 0.212 nan 8.270 nan 0.000 0.436 134 F N 0.885 120.855 119.950 0.034 0.000 2.443 134 F HA 0.339 4.866 4.527 -0.000 0.000 0.335 134 F C 0.012 175.836 175.800 0.041 0.000 1.104 134 F CA -1.284 56.746 58.000 0.050 0.000 1.013 134 F CB 1.485 40.512 39.000 0.045 0.000 1.136 134 F HN 0.139 nan 8.300 nan 0.000 0.470 135 D N -0.989 119.542 120.400 0.219 0.000 2.758 135 D HA 0.229 4.869 4.640 -0.000 0.000 0.279 135 D C 0.267 176.631 176.300 0.106 0.000 1.111 135 D CA -0.595 53.483 54.000 0.131 0.000 1.109 135 D CB 0.399 41.252 40.800 0.090 0.000 1.428 135 D HN 0.289 nan 8.370 nan 0.000 0.586 136 D N -0.757 119.680 120.400 0.062 0.000 2.190 136 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 136 D C 1.264 177.560 176.300 -0.007 0.000 0.992 136 D CA 0.867 54.880 54.000 0.022 0.000 0.854 136 D CB -0.006 40.800 40.800 0.011 0.000 0.936 136 D HN 0.446 nan 8.370 nan 0.000 0.462 137 N N 0.933 119.654 118.700 0.035 0.000 2.171 137 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 137 N C 1.098 176.617 175.510 0.015 0.000 1.021 137 N CA 0.846 53.916 53.050 0.033 0.000 0.854 137 N CB 0.229 38.808 38.487 0.154 0.000 0.994 137 N HN 0.096 nan 8.380 nan 0.000 0.426 138 D N 0.945 121.416 120.400 0.118 0.000 2.144 138 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 138 D C 1.826 178.096 176.300 -0.050 0.000 0.978 138 D CA 0.772 54.846 54.000 0.123 0.000 0.833 138 D CB -0.056 40.981 40.800 0.395 0.000 0.961 138 D HN 0.408 nan 8.370 nan 0.000 0.470 139 K N 1.248 121.634 120.400 -0.024 0.000 2.032 139 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 139 K C 2.033 178.550 176.600 -0.139 0.000 1.048 139 K CA 1.456 57.704 56.287 -0.065 0.000 0.927 139 K CB 0.017 32.499 32.500 -0.030 0.000 0.712 139 K HN 0.039 nan 8.250 nan 0.000 0.441 140 E N -0.388 119.681 120.200 -0.217 0.000 2.058 140 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 140 E C 1.676 178.029 176.600 -0.410 0.000 0.997 140 E CA 1.729 57.931 56.400 -0.329 0.000 0.801 140 E CB -0.078 29.348 29.700 -0.456 0.000 0.746 140 E HN 0.577 nan 8.360 nan 0.000 0.450 141 H N -0.366 118.499 119.070 -0.343 0.000 2.470 141 H HA 0.086 4.641 4.556 -0.000 0.000 0.289 141 H C 2.018 177.145 175.328 -0.336 0.000 1.033 141 H CA 0.850 56.624 56.048 -0.458 0.000 1.331 141 H CB 0.226 29.376 29.762 -1.021 0.000 1.414 141 H HN 0.142 nan 8.280 nan 0.000 0.545 142 L N 0.367 121.468 121.223 -0.202 0.000 2.217 142 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 142 L C 1.914 178.773 176.870 -0.018 0.000 1.107 142 L CA 1.053 55.861 54.840 -0.053 0.000 0.783 142 L CB -0.094 41.939 42.059 -0.044 0.000 0.919 142 L HN 0.381 nan 8.230 nan 0.000 0.442 143 E N 0.146 120.318 120.200 -0.046 0.000 2.107 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 143 E C 2.307 178.915 176.600 0.013 0.000 0.982 143 E CA 0.999 57.396 56.400 -0.006 0.000 0.809 143 E CB -0.076 29.611 29.700 -0.022 0.000 0.756 143 E HN 0.474 nan 8.360 nan 0.000 0.459 144 A N 1.262 124.077 122.820 -0.008 0.000 1.930 144 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 144 A C 2.145 179.759 177.584 0.051 0.000 1.175 144 A CA 0.929 52.978 52.037 0.020 0.000 0.627 144 A CB -0.500 18.516 19.000 0.027 0.000 0.815 144 A HN 0.127 nan 8.150 nan 0.000 0.443 145 I N -0.595 120.012 120.570 0.063 0.000 2.315 145 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 145 I C 2.276 178.448 176.117 0.092 0.000 1.117 145 I CA 0.866 62.219 61.300 0.089 0.000 1.404 145 I CB -0.236 37.834 38.000 0.118 0.000 1.071 145 I HN 0.139 nan 8.210 nan 0.000 0.419 146 V N 1.094 121.065 119.914 0.094 0.000 2.407 146 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 146 V C 2.392 178.543 176.094 0.095 0.000 1.055 146 V CA 1.796 64.165 62.300 0.115 0.000 1.049 146 V CB -0.622 31.272 31.823 0.119 0.000 0.662 146 V HN 0.407 nan 8.190 nan 0.000 0.455 147 K N -0.255 120.192 120.400 0.077 0.000 2.097 147 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 147 K C 2.031 178.662 176.600 0.051 0.000 1.050 147 K CA 1.444 57.770 56.287 0.065 0.000 0.938 147 K CB -0.281 32.247 32.500 0.047 0.000 0.718 147 K HN 0.390 nan 8.250 nan 0.000 0.442 148 I N 1.182 121.781 120.570 0.049 0.000 2.208 148 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 148 I C 2.255 178.385 176.117 0.021 0.000 1.097 148 I CA 1.356 62.677 61.300 0.035 0.000 1.363 148 I CB -0.302 37.722 38.000 0.040 0.000 1.051 148 I HN 0.143 nan 8.210 nan 0.000 0.413 149 I N 0.487 121.075 120.570 0.030 0.000 2.163 149 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 149 I C 2.447 178.563 176.117 -0.001 0.000 1.081 149 I CA 1.453 62.754 61.300 0.001 0.000 1.353 149 I CB -0.468 37.535 38.000 0.006 0.000 1.054 149 I HN 0.225 nan 8.210 nan 0.000 0.407 150 E N 0.921 121.141 120.200 0.033 0.000 2.130 150 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 150 E C 2.056 178.679 176.600 0.039 0.000 0.998 150 E CA 1.062 57.491 56.400 0.047 0.000 0.806 150 E CB -0.020 29.731 29.700 0.086 0.000 0.738 150 E HN 0.357 nan 8.360 nan 0.000 0.459 151 K N 0.498 120.917 120.400 0.031 0.000 2.097 151 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 151 K C 1.973 178.592 176.600 0.031 0.000 1.049 151 K CA 0.973 57.279 56.287 0.032 0.000 0.933 151 K CB -0.140 32.374 32.500 0.024 0.000 0.717 151 K HN 0.129 nan 8.250 nan 0.000 0.442 152 Q N 0.203 119.997 119.800 -0.011 0.000 2.389 152 Q HA 0.119 4.458 4.340 -0.000 0.000 0.204 152 Q C 1.987 178.008 176.000 0.035 0.000 0.944 152 Q CA 0.616 56.377 55.803 -0.069 0.000 0.908 152 Q CB 0.159 28.788 28.738 -0.182 0.000 1.002 152 Q HN 0.327 nan 8.270 nan 0.000 0.493 153 L N -0.298 120.944 121.223 0.031 0.000 2.585 153 L HA 0.260 4.600 4.340 -0.000 0.000 0.226 153 L C 1.095 178.000 176.870 0.059 0.000 1.113 153 L CA -0.285 54.578 54.840 0.039 0.000 0.876 153 L CB -0.233 41.821 42.059 -0.008 0.000 1.072 153 L HN -0.072 nan 8.230 nan 0.000 0.468 154 A N 0.000 122.862 122.820 0.069 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.072 52.037 0.058 0.000 0.836 154 A CB 0.000 19.034 19.000 0.057 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486