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 2gxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFKDFPLKP EILEALHGRG LTTPTPIQAA ALPLALEGKD LIGQARTGTG DATA SEQUENCE KTLAFALPIA ERLAPSQERG RKPRALVLTP TRELALQVAS ELTAVAPHLK DATA SEQUENCE VVAVYGGTGY GKQKEALLRG ADAVVATPGR ALDYLRQGVL DLSRVEVAVL DATA SEQUENCE DEADEMLSMG FEEEVEALLS ATPPSRQTLL FSATLPSWAK RLAERYMKNP DATA SEQUENCE VLINVIK 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 E N 0.827 121.037 120.200 0.017 0.000 2.280 2 E HA 0.373 4.712 4.350 -0.017 0.000 0.261 2 E C 0.296 176.989 176.600 0.155 0.000 1.088 2 E CA -0.310 56.096 56.400 0.011 0.000 0.915 2 E CB 0.671 30.396 29.700 0.042 0.000 1.141 2 E HN 0.526 nan 8.360 nan 0.000 0.433 3 F N 1.275 121.362 119.950 0.228 0.000 2.120 3 F HA -0.214 4.298 4.527 -0.025 0.000 0.300 3 F C 2.243 178.202 175.800 0.266 0.000 1.095 3 F CA 1.751 59.901 58.000 0.251 0.000 1.249 3 F CB -0.563 38.498 39.000 0.102 0.000 0.995 3 F HN 0.466 nan 8.300 nan 0.000 0.480 4 K N -0.423 120.166 120.400 0.314 0.000 2.442 4 K HA -0.126 4.184 4.320 -0.017 0.000 0.198 4 K C 0.825 177.500 176.600 0.125 0.000 1.042 4 K CA 1.628 58.029 56.287 0.191 0.000 0.958 4 K CB -0.360 32.211 32.500 0.119 0.000 0.766 4 K HN 0.160 nan 8.250 nan 0.000 0.474 5 D N 0.214 120.671 120.400 0.095 0.000 2.347 5 D HA 0.053 4.683 4.640 -0.017 0.000 0.213 5 D C -0.147 175.999 176.300 -0.257 0.000 0.985 5 D CA 0.490 54.421 54.000 -0.116 0.000 0.879 5 D CB 0.032 40.680 40.800 -0.253 0.000 0.919 5 D HN 0.136 nan 8.370 nan 0.000 0.526 6 F N 0.845 120.835 119.950 0.067 0.000 2.440 6 F HA 0.310 4.829 4.527 -0.012 0.000 0.328 6 F C -1.643 174.195 175.800 0.063 0.000 1.070 6 F CA -2.567 55.475 58.000 0.071 0.000 1.011 6 F CB 0.744 39.808 39.000 0.108 0.000 1.226 6 F HN -0.291 nan 8.300 nan 0.000 0.491 7 P HA 0.208 nan 4.420 nan 0.000 0.252 7 P C -1.080 176.298 177.300 0.131 0.000 1.727 7 P CA 0.457 63.642 63.100 0.141 0.000 1.134 7 P CB -0.100 31.664 31.700 0.106 0.000 1.876 8 L N 3.169 124.466 121.223 0.123 0.000 2.365 8 L HA 0.451 4.780 4.340 -0.017 0.000 0.273 8 L C 1.066 177.961 176.870 0.041 0.000 1.000 8 L CA -1.132 53.756 54.840 0.080 0.000 0.819 8 L CB 2.337 44.452 42.059 0.094 0.000 1.284 8 L HN 0.150 nan 8.230 nan 0.000 0.418 9 K N 2.134 122.536 120.400 0.003 0.000 2.219 9 K HA 0.267 4.577 4.320 -0.017 0.000 0.258 9 K C -2.077 174.505 176.600 -0.030 0.000 1.008 9 K CA -1.350 54.921 56.287 -0.027 0.000 0.928 9 K CB 0.701 33.157 32.500 -0.073 0.000 0.983 9 K HN 0.197 nan 8.250 nan 0.000 0.484 10 P HA -0.218 nan 4.420 nan 0.000 0.216 10 P C 0.627 177.909 177.300 -0.030 0.000 1.153 10 P CA 1.619 64.704 63.100 -0.025 0.000 0.858 10 P CB 0.100 31.783 31.700 -0.028 0.000 0.789 11 E N -0.246 119.920 120.200 -0.057 0.000 2.097 11 E HA -0.166 4.173 4.350 -0.017 0.000 0.196 11 E C 2.201 178.792 176.600 -0.015 0.000 1.000 11 E CA 1.158 57.531 56.400 -0.046 0.000 0.804 11 E CB -0.938 28.693 29.700 -0.114 0.000 0.740 11 E HN 0.332 nan 8.360 nan 0.000 0.454 12 I N -0.035 120.519 120.570 -0.028 0.000 2.277 12 I HA -0.183 3.977 4.170 -0.017 0.000 0.243 12 I C 2.100 178.202 176.117 -0.024 0.000 1.094 12 I CA 0.655 61.945 61.300 -0.017 0.000 1.393 12 I CB -0.141 37.847 38.000 -0.020 0.000 1.078 12 I HN 0.076 nan 8.210 nan 0.000 0.417 13 L N 0.463 121.685 121.223 -0.003 0.000 2.083 13 L HA -0.215 4.115 4.340 -0.017 0.000 0.209 13 L C 2.473 179.370 176.870 0.044 0.000 1.083 13 L CA 1.527 56.383 54.840 0.026 0.000 0.752 13 L CB -0.611 41.474 42.059 0.044 0.000 0.899 13 L HN 0.291 nan 8.230 nan 0.000 0.433 14 E N 0.178 120.395 120.200 0.029 0.000 2.077 14 E HA -0.216 4.123 4.350 -0.017 0.000 0.193 14 E C 2.327 178.972 176.600 0.074 0.000 0.989 14 E CA 1.169 57.599 56.400 0.051 0.000 0.800 14 E CB -0.175 29.540 29.700 0.025 0.000 0.746 14 E HN 0.500 nan 8.360 nan 0.000 0.452 15 A N 1.272 124.111 122.820 0.032 0.000 1.877 15 A HA -0.177 4.133 4.320 -0.017 0.000 0.216 15 A C 2.215 179.794 177.584 -0.008 0.000 1.186 15 A CA 1.139 53.182 52.037 0.011 0.000 0.620 15 A CB -0.694 18.303 19.000 -0.006 0.000 0.822 15 A HN 0.126 nan 8.150 nan 0.000 0.443 16 L N -1.622 119.581 121.223 -0.032 0.000 2.017 16 L HA -0.226 4.103 4.340 -0.017 0.000 0.208 16 L C 2.662 179.544 176.870 0.020 0.000 1.073 16 L CA 1.894 56.692 54.840 -0.070 0.000 0.745 16 L CB -0.713 41.249 42.059 -0.162 0.000 0.894 16 L HN 0.676 nan 8.230 nan 0.000 0.432 17 H N 0.071 119.139 119.070 -0.002 0.000 2.352 17 H HA -0.153 4.394 4.556 -0.015 0.000 0.299 17 H C 2.064 177.397 175.328 0.009 0.000 1.097 17 H CA 1.712 57.772 56.048 0.021 0.000 1.311 17 H CB -0.345 29.431 29.762 0.023 0.000 1.377 17 H HN 0.248 nan 8.280 nan 0.000 0.504 18 G N -0.187 108.611 108.800 -0.004 0.000 2.498 18 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.219 18 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.219 18 G C 1.405 176.251 174.900 -0.090 0.000 1.119 18 G CA 0.530 45.599 45.100 -0.050 0.000 0.766 18 G HN 0.421 nan 8.290 nan 0.000 0.552 19 R N -0.550 119.899 120.500 -0.085 0.000 2.509 19 R HA 0.265 4.595 4.340 -0.017 0.000 0.300 19 R C 1.402 177.657 176.300 -0.075 0.000 0.985 19 R CA 0.311 56.367 56.100 -0.073 0.000 1.092 19 R CB 0.527 30.792 30.300 -0.058 0.000 1.237 19 R HN 0.270 nan 8.270 nan 0.000 0.546 20 G N 1.775 110.504 108.800 -0.118 0.000 2.179 20 G HA2 -0.279 3.670 3.960 -0.017 0.000 0.257 20 G HA3 -0.279 3.670 3.960 -0.017 0.000 0.257 20 G C -0.003 174.896 174.900 -0.000 0.000 1.010 20 G CA 0.038 45.086 45.100 -0.086 0.000 0.736 20 G HN 0.211 nan 8.290 nan 0.000 0.513 21 L N 0.856 122.101 121.223 0.036 0.000 2.257 21 L HA 0.572 4.902 4.340 -0.017 0.000 0.290 21 L C 1.553 178.607 176.870 0.308 0.000 1.044 21 L CA 0.170 55.099 54.840 0.149 0.000 0.810 21 L CB 1.499 43.602 42.059 0.073 0.000 1.193 21 L HN 0.376 nan 8.230 nan 0.000 0.425 22 T N -2.985 111.759 114.554 0.317 0.000 3.010 22 T HA 0.106 4.446 4.350 -0.017 0.000 0.252 22 T C 0.669 175.375 174.700 0.011 0.000 0.963 22 T CA 0.001 62.264 62.100 0.271 0.000 0.952 22 T CB 0.529 69.476 68.868 0.132 0.000 1.182 22 T HN 0.367 nan 8.240 nan 0.000 0.495 23 T N 4.684 119.162 114.554 -0.127 0.000 2.833 23 T HA 0.549 4.889 4.350 -0.017 0.000 0.297 23 T C -2.986 171.442 174.700 -0.453 0.000 1.015 23 T CA -1.206 60.712 62.100 -0.304 0.000 0.963 23 T CB 1.734 70.535 68.868 -0.111 0.000 0.955 23 T HN 0.134 nan 8.240 nan 0.000 0.449 24 P HA 0.106 nan 4.420 nan 0.000 0.266 24 P C 0.573 177.764 177.300 -0.182 0.000 1.195 24 P CA -0.173 62.603 63.100 -0.539 0.000 0.768 24 P CB 0.203 31.576 31.700 -0.545 0.000 0.838 25 T N 0.472 114.986 114.554 -0.066 0.000 2.766 25 T HA 0.167 4.506 4.350 -0.017 0.000 0.295 25 T C -1.718 172.973 174.700 -0.014 0.000 1.024 25 T CA -1.357 60.729 62.100 -0.023 0.000 1.018 25 T CB -0.326 68.546 68.868 0.007 0.000 1.002 25 T HN 0.155 nan 8.240 nan 0.000 0.532 26 P HA -0.051 nan 4.420 nan 0.000 0.215 26 P C 1.619 178.938 177.300 0.032 0.000 1.153 26 P CA 0.376 63.486 63.100 0.017 0.000 0.853 26 P CB -0.108 31.606 31.700 0.023 0.000 0.788 27 I N -0.499 120.100 120.570 0.047 0.000 2.286 27 I HA -0.260 3.900 4.170 -0.017 0.000 0.248 27 I C 2.089 178.250 176.117 0.073 0.000 1.115 27 I CA 1.771 63.120 61.300 0.082 0.000 1.392 27 I CB -0.776 37.302 38.000 0.130 0.000 1.065 27 I HN -0.071 nan 8.210 nan 0.000 0.418 28 Q N 0.144 119.964 119.800 0.034 0.000 2.046 28 Q HA -0.135 4.195 4.340 -0.017 0.000 0.200 28 Q C 2.364 178.315 176.000 -0.082 0.000 0.975 28 Q CA 1.795 57.594 55.803 -0.007 0.000 0.836 28 Q CB -0.457 28.283 28.738 0.003 0.000 0.896 28 Q HN 0.646 nan 8.270 nan 0.000 0.428 29 A N 1.044 123.826 122.820 -0.063 0.000 1.902 29 A HA -0.137 4.173 4.320 -0.017 0.000 0.217 29 A C 2.251 179.878 177.584 0.073 0.000 1.181 29 A CA 1.702 53.736 52.037 -0.005 0.000 0.623 29 A CB -0.755 18.276 19.000 0.052 0.000 0.818 29 A HN 0.399 nan 8.150 nan 0.000 0.443 30 A N -0.693 122.161 122.820 0.057 0.000 1.970 30 A HA 0.343 4.652 4.320 -0.017 0.000 0.216 30 A C 2.379 180.005 177.584 0.070 0.000 1.170 30 A CA 1.648 53.727 52.037 0.070 0.000 0.645 30 A CB -0.661 18.372 19.000 0.055 0.000 0.816 30 A HN 0.928 nan 8.150 nan 0.000 0.447 31 A N -0.396 122.460 122.820 0.061 0.000 1.935 31 A HA 0.193 4.503 4.320 -0.017 0.000 0.214 31 A C 2.075 179.697 177.584 0.063 0.000 1.178 31 A CA 0.921 53.002 52.037 0.075 0.000 0.640 31 A CB -0.455 18.622 19.000 0.129 0.000 0.825 31 A HN 0.410 nan 8.150 nan 0.000 0.447 32 L N -0.311 120.915 121.223 0.005 0.000 2.046 32 L HA -0.106 4.223 4.340 -0.017 0.000 0.208 32 L C -0.681 176.256 176.870 0.113 0.000 1.077 32 L CA 1.357 56.183 54.840 -0.024 0.000 0.747 32 L CB -1.257 40.588 42.059 -0.357 0.000 0.896 32 L HN 0.237 nan 8.230 nan 0.000 0.432 33 P HA -0.120 nan 4.420 nan 0.000 0.225 33 P C 1.615 178.988 177.300 0.122 0.000 1.148 33 P CA 1.259 64.482 63.100 0.206 0.000 0.779 33 P CB 0.181 32.002 31.700 0.201 0.000 0.780 34 L N -1.651 119.630 121.223 0.097 0.000 2.269 34 L HA 0.150 4.479 4.340 -0.017 0.000 0.200 34 L C 2.423 179.334 176.870 0.069 0.000 1.069 34 L CA 0.862 55.743 54.840 0.070 0.000 0.804 34 L CB -0.903 41.187 42.059 0.052 0.000 0.987 34 L HN -0.134 nan 8.230 nan 0.000 0.468 35 A N 0.325 123.192 122.820 0.078 0.000 1.902 35 A HA -0.154 4.156 4.320 -0.017 0.000 0.217 35 A C 2.127 179.760 177.584 0.082 0.000 1.181 35 A CA 1.370 53.458 52.037 0.084 0.000 0.623 35 A CB -0.729 18.335 19.000 0.108 0.000 0.818 35 A HN 0.360 nan 8.150 nan 0.000 0.443 36 L N -0.403 120.872 121.223 0.087 0.000 2.362 36 L HA -0.083 4.247 4.340 -0.017 0.000 0.219 36 L C 1.532 178.448 176.870 0.077 0.000 1.134 36 L CA 0.655 55.548 54.840 0.088 0.000 0.807 36 L CB -0.299 41.828 42.059 0.113 0.000 0.927 36 L HN 0.298 nan 8.230 nan 0.000 0.447 37 E N 0.066 120.310 120.200 0.072 0.000 2.465 37 E HA 0.119 4.459 4.350 -0.017 0.000 0.191 37 E C 1.447 178.075 176.600 0.048 0.000 1.053 37 E CA 0.658 57.092 56.400 0.057 0.000 0.869 37 E CB 0.551 30.284 29.700 0.055 0.000 0.977 37 E HN 0.406 nan 8.360 nan 0.000 0.483 38 G N 1.782 110.613 108.800 0.051 0.000 2.141 38 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.242 38 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.242 38 G C 0.168 175.091 174.900 0.038 0.000 0.982 38 G CA 0.030 45.157 45.100 0.045 0.000 0.662 38 G HN 0.202 nan 8.290 nan 0.000 0.527 39 K N 0.523 120.946 120.400 0.038 0.000 2.118 39 K HA 0.440 4.750 4.320 -0.017 0.000 0.264 39 K C -0.498 176.115 176.600 0.022 0.000 1.000 39 K CA -0.792 55.511 56.287 0.027 0.000 0.929 39 K CB 0.748 33.264 32.500 0.025 0.000 1.021 39 K HN 0.079 nan 8.250 nan 0.000 0.463 40 D N 1.719 122.124 120.400 0.008 0.000 2.341 40 D HA 0.338 4.968 4.640 -0.017 0.000 0.245 40 D C -0.355 175.929 176.300 -0.027 0.000 1.106 40 D CA -0.073 53.922 54.000 -0.007 0.000 0.905 40 D CB 0.696 41.488 40.800 -0.013 0.000 1.202 40 D HN 0.324 nan 8.370 nan 0.000 0.426 41 L N 0.380 121.566 121.223 -0.061 0.000 2.518 41 L HA 0.550 4.879 4.340 -0.017 0.000 0.257 41 L C -1.755 174.988 176.870 -0.211 0.000 0.980 41 L CA -0.772 54.006 54.840 -0.104 0.000 0.837 41 L CB 1.612 43.627 42.059 -0.073 0.000 1.410 41 L HN 0.291 nan 8.230 nan 0.000 0.410 42 I N 2.593 123.036 120.570 -0.212 0.000 2.354 42 I HA 0.514 4.674 4.170 -0.017 0.000 0.292 42 I C 0.409 176.329 176.117 -0.328 0.000 0.989 42 I CA -0.424 60.706 61.300 -0.283 0.000 1.188 42 I CB 1.783 39.685 38.000 -0.163 0.000 1.342 42 I HN 0.742 nan 8.210 nan 0.000 0.457 43 G N 5.458 113.909 108.800 -0.581 0.000 2.468 43 G HA2 0.395 4.344 3.960 -0.017 0.000 0.320 43 G HA3 0.395 4.344 3.960 -0.017 0.000 0.320 43 G C -0.591 174.268 174.900 -0.068 0.000 1.137 43 G CA -0.378 44.499 45.100 -0.371 0.000 0.984 43 G HN 0.572 nan 8.290 nan 0.000 0.462 44 Q N 0.891 120.694 119.800 0.005 0.000 2.406 44 Q HA 0.562 4.891 4.340 -0.017 0.000 0.242 44 Q C -0.207 175.852 176.000 0.098 0.000 1.036 44 Q CA -0.169 55.666 55.803 0.054 0.000 0.904 44 Q CB 1.553 30.307 28.738 0.026 0.000 1.244 44 Q HN 0.683 nan 8.270 nan 0.000 0.478 45 A N 3.185 126.091 122.820 0.143 0.000 2.589 45 A HA 0.601 4.911 4.320 -0.017 0.000 0.296 45 A C -1.162 176.499 177.584 0.128 0.000 1.062 45 A CA -0.810 51.312 52.037 0.142 0.000 0.686 45 A CB 1.435 20.554 19.000 0.198 0.000 1.282 45 A HN 0.671 nan 8.150 nan 0.000 0.404 46 R N 0.028 120.582 120.500 0.089 0.000 2.596 46 R HA 0.625 4.954 4.340 -0.017 0.000 0.267 46 R C 0.449 176.785 176.300 0.059 0.000 1.026 46 R CA -0.352 55.792 56.100 0.073 0.000 1.087 46 R CB 1.407 31.739 30.300 0.054 0.000 1.132 46 R HN 0.788 nan 8.270 nan 0.000 0.531 47 T N -0.505 114.078 114.554 0.048 0.000 2.939 47 T HA 0.166 4.506 4.350 -0.017 0.000 0.319 47 T C 1.194 175.905 174.700 0.019 0.000 1.082 47 T CA 1.673 63.790 62.100 0.029 0.000 1.133 47 T CB 0.197 69.079 68.868 0.024 0.000 1.019 47 T HN 0.771 nan 8.240 nan 0.000 0.548 48 G N 2.504 111.308 108.800 0.006 0.000 2.194 48 G HA2 -0.305 3.644 3.960 -0.017 0.000 0.236 48 G HA3 -0.305 3.644 3.960 -0.017 0.000 0.236 48 G C 0.935 175.838 174.900 0.006 0.000 0.987 48 G CA 0.986 46.088 45.100 0.004 0.000 0.635 48 G HN 1.327 nan 8.290 nan 0.000 0.520 49 T N -1.626 112.935 114.554 0.013 0.000 3.065 49 T HA 0.445 4.784 4.350 -0.017 0.000 0.252 49 T C 2.204 176.910 174.700 0.009 0.000 1.099 49 T CA 1.538 63.651 62.100 0.021 0.000 1.063 49 T CB 0.419 69.314 68.868 0.045 0.000 0.948 49 T HN 2.217 nan 8.240 nan 0.000 0.506 50 G N 2.699 111.488 108.800 -0.017 0.000 2.130 50 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.216 50 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.216 50 G C 0.676 175.515 174.900 -0.101 0.000 0.999 50 G CA 0.356 45.428 45.100 -0.047 0.000 0.686 50 G HN 0.747 nan 8.290 nan 0.000 0.515 51 K N -0.940 119.392 120.400 -0.113 0.000 2.209 51 K HA -0.039 4.270 4.320 -0.017 0.000 0.204 51 K C 2.076 178.359 176.600 -0.529 0.000 1.048 51 K CA 1.789 57.937 56.287 -0.230 0.000 0.940 51 K CB -0.476 31.926 32.500 -0.164 0.000 0.729 51 K HN 0.225 nan 8.250 nan 0.000 0.451 52 T N 2.301 116.555 114.554 -0.499 0.000 2.708 52 T HA -0.048 4.292 4.350 -0.017 0.000 0.266 52 T C 1.801 175.910 174.700 -0.984 0.000 1.037 52 T CA 1.283 62.838 62.100 -0.909 0.000 1.146 52 T CB -0.205 68.363 68.868 -0.499 0.000 0.865 52 T HN 0.154 nan 8.240 nan 0.000 0.435 53 L N 0.800 121.721 121.223 -0.504 0.000 2.191 53 L HA -0.048 4.282 4.340 -0.017 0.000 0.212 53 L C 3.033 179.725 176.870 -0.296 0.000 1.103 53 L CA 0.899 55.518 54.840 -0.367 0.000 0.769 53 L CB -0.765 41.164 42.059 -0.217 0.000 0.908 53 L HN 0.256 nan 8.230 nan 0.000 0.438 54 A N 0.970 123.637 122.820 -0.255 0.000 1.978 54 A HA -0.233 4.077 4.320 -0.017 0.000 0.220 54 A C 1.970 179.592 177.584 0.063 0.000 1.170 54 A CA 2.028 54.039 52.037 -0.043 0.000 0.636 54 A CB -0.633 18.431 19.000 0.106 0.000 0.810 54 A HN 0.602 nan 8.150 nan 0.000 0.448 55 F N -2.809 117.097 119.950 -0.073 0.000 2.622 55 F HA 0.583 5.102 4.527 -0.013 0.000 0.288 55 F C 2.116 177.903 175.800 -0.020 0.000 1.120 55 F CA 0.265 58.272 58.000 0.012 0.000 1.423 55 F CB -0.405 38.622 39.000 0.044 0.000 1.127 55 F HN 0.109 nan 8.300 nan 0.000 0.588 56 A N 1.911 124.534 122.820 -0.328 0.000 1.933 56 A HA -0.011 4.298 4.320 -0.017 0.000 0.218 56 A C 2.233 179.775 177.584 -0.069 0.000 1.175 56 A CA 1.610 53.551 52.037 -0.160 0.000 0.628 56 A CB -1.070 17.748 19.000 -0.303 0.000 0.814 56 A HN 0.519 nan 8.150 nan 0.000 0.444 57 L N -0.673 120.491 121.223 -0.099 0.000 2.027 57 L HA -0.086 4.243 4.340 -0.017 0.000 0.206 57 L C -0.494 176.384 176.870 0.012 0.000 1.074 57 L CA 1.233 56.035 54.840 -0.064 0.000 0.745 57 L CB -1.325 40.669 42.059 -0.109 0.000 0.898 57 L HN 0.225 nan 8.230 nan 0.000 0.433 58 P HA -0.179 nan 4.420 nan 0.000 0.215 58 P C 1.802 179.154 177.300 0.086 0.000 1.153 58 P CA 1.531 64.678 63.100 0.079 0.000 0.853 58 P CB 0.053 31.819 31.700 0.111 0.000 0.788 59 I N -0.520 120.109 120.570 0.097 0.000 2.142 59 I HA -0.281 3.878 4.170 -0.017 0.000 0.240 59 I C 2.381 178.547 176.117 0.082 0.000 1.078 59 I CA 1.642 62.995 61.300 0.088 0.000 1.343 59 I CB -0.932 37.127 38.000 0.097 0.000 1.046 59 I HN -0.087 nan 8.210 nan 0.000 0.405 60 A N 0.391 123.258 122.820 0.077 0.000 1.908 60 A HA -0.296 4.013 4.320 -0.017 0.000 0.218 60 A C 2.218 179.929 177.584 0.212 0.000 1.181 60 A CA 2.344 54.467 52.037 0.144 0.000 0.627 60 A CB -0.596 18.474 19.000 0.118 0.000 0.818 60 A HN 0.463 nan 8.150 nan 0.000 0.445 61 E N -0.178 120.089 120.200 0.111 0.000 2.107 61 E HA -0.135 4.205 4.350 -0.017 0.000 0.191 61 E C 2.154 178.800 176.600 0.076 0.000 0.982 61 E CA 1.381 57.825 56.400 0.075 0.000 0.809 61 E CB -0.248 29.486 29.700 0.057 0.000 0.756 61 E HN 0.575 nan 8.360 nan 0.000 0.459 62 R N -0.317 120.233 120.500 0.083 0.000 2.115 62 R HA 0.077 4.407 4.340 -0.017 0.000 0.226 62 R C 0.114 176.460 176.300 0.077 0.000 1.100 62 R CA 0.448 56.589 56.100 0.070 0.000 0.980 62 R CB -0.032 30.307 30.300 0.065 0.000 0.875 62 R HN 0.166 nan 8.270 nan 0.000 0.445 63 L N 2.211 123.500 121.223 0.110 0.000 2.257 63 L HA 0.370 4.699 4.340 -0.017 0.000 0.290 63 L C 0.029 177.005 176.870 0.177 0.000 1.044 63 L CA -0.815 54.092 54.840 0.111 0.000 0.810 63 L CB 1.454 43.561 42.059 0.081 0.000 1.193 63 L HN 0.164 nan 8.230 nan 0.000 0.425 64 A N 6.873 129.762 122.820 0.115 0.000 2.386 64 A HA 0.577 4.886 4.320 -0.017 0.000 0.248 64 A C -2.131 175.544 177.584 0.151 0.000 1.082 64 A CA -1.064 51.042 52.037 0.115 0.000 0.789 64 A CB -0.229 18.802 19.000 0.052 0.000 1.025 64 A HN 0.481 nan 8.150 nan 0.000 0.490 65 P HA 0.240 nan 4.420 nan 0.000 0.272 65 P C -0.411 176.924 177.300 0.060 0.000 1.230 65 P CA 0.003 63.178 63.100 0.125 0.000 0.788 65 P CB 1.149 32.924 31.700 0.125 0.000 0.949 66 S N 0.345 116.067 115.700 0.036 0.000 2.540 66 S HA 0.262 4.721 4.470 -0.017 0.000 0.275 66 S C 0.254 174.860 174.600 0.011 0.000 1.123 66 S CA -0.545 57.667 58.200 0.020 0.000 0.907 66 S CB 1.186 64.394 63.200 0.014 0.000 1.081 66 S HN 0.243 nan 8.310 nan 0.000 0.476 67 Q N 1.393 121.198 119.800 0.008 0.000 2.319 67 Q HA 0.200 4.530 4.340 -0.017 0.000 0.209 67 Q C 0.124 176.123 176.000 -0.001 0.000 0.884 67 Q CA 0.040 55.845 55.803 0.003 0.000 0.938 67 Q CB -0.142 28.599 28.738 0.004 0.000 1.098 67 Q HN 0.854 nan 8.270 nan 0.000 0.517 68 E N 2.556 122.755 120.200 -0.001 0.000 2.924 68 E HA -0.135 4.205 4.350 -0.017 0.000 0.236 68 E C -0.105 176.490 176.600 -0.009 0.000 1.028 68 E CA 0.038 56.436 56.400 -0.004 0.000 0.952 68 E CB 0.323 30.021 29.700 -0.003 0.000 0.918 68 E HN -0.001 nan 8.360 nan 0.000 0.536 69 R N 2.925 123.420 120.500 -0.009 0.000 2.590 69 R HA 0.051 4.381 4.340 -0.017 0.000 0.274 69 R C 0.887 177.177 176.300 -0.017 0.000 1.061 69 R CA 1.153 57.245 56.100 -0.014 0.000 1.081 69 R CB 0.436 30.728 30.300 -0.013 0.000 0.984 69 R HN 0.865 nan 8.270 nan 0.000 0.448 70 G N 3.394 112.180 108.800 -0.022 0.000 2.168 70 G HA2 -0.358 3.592 3.960 -0.017 0.000 0.263 70 G HA3 -0.358 3.592 3.960 -0.017 0.000 0.263 70 G C 0.205 175.090 174.900 -0.026 0.000 0.977 70 G CA 0.823 45.907 45.100 -0.027 0.000 0.659 70 G HN 0.785 nan 8.290 nan 0.000 0.533 71 R N -0.264 120.222 120.500 -0.022 0.000 2.734 71 R HA 0.492 4.822 4.340 -0.017 0.000 0.266 71 R C -0.191 176.095 176.300 -0.023 0.000 1.044 71 R CA -0.138 55.951 56.100 -0.018 0.000 1.128 71 R CB 0.581 30.873 30.300 -0.013 0.000 1.010 71 R HN -0.006 nan 8.270 nan 0.000 0.461 72 K N 2.300 122.688 120.400 -0.019 0.000 2.118 72 K HA 0.353 4.662 4.320 -0.017 0.000 0.267 72 K C -2.183 174.406 176.600 -0.018 0.000 0.991 72 K CA -2.665 53.609 56.287 -0.021 0.000 0.916 72 K CB 0.766 33.256 32.500 -0.015 0.000 1.041 72 K HN 0.562 nan 8.250 nan 0.000 0.455 73 P HA 0.209 nan 4.420 nan 0.000 0.271 73 P C -0.211 177.084 177.300 -0.008 0.000 1.216 73 P CA -0.095 62.995 63.100 -0.017 0.000 0.776 73 P CB 0.693 32.380 31.700 -0.020 0.000 0.881 74 R N 1.008 121.506 120.500 -0.003 0.000 2.362 74 R HA 0.429 4.759 4.340 -0.017 0.000 0.227 74 R C 0.372 176.677 176.300 0.009 0.000 0.905 74 R CA 0.035 56.138 56.100 0.005 0.000 1.067 74 R CB 0.655 30.962 30.300 0.011 0.000 1.078 74 R HN 0.534 nan 8.270 nan 0.000 0.516 75 A N 0.998 123.821 122.820 0.005 0.000 2.486 75 A HA 0.595 4.905 4.320 -0.017 0.000 0.300 75 A C -1.844 175.739 177.584 -0.001 0.000 1.048 75 A CA -0.626 51.416 52.037 0.009 0.000 0.696 75 A CB 1.634 20.648 19.000 0.024 0.000 1.278 75 A HN 0.087 nan 8.150 nan 0.000 0.405 76 L N 2.295 123.511 121.223 -0.011 0.000 2.381 76 L HA 0.776 5.106 4.340 -0.017 0.000 0.274 76 L C -1.420 175.422 176.870 -0.047 0.000 0.988 76 L CA -0.388 54.438 54.840 -0.024 0.000 0.824 76 L CB 2.098 44.139 42.059 -0.031 0.000 1.263 76 L HN 0.468 nan 8.230 nan 0.000 0.410 77 V N 6.232 126.117 119.914 -0.048 0.000 2.444 77 V HA 0.484 4.594 4.120 -0.017 0.000 0.294 77 V C -0.186 175.861 176.094 -0.078 0.000 1.022 77 V CA -0.542 61.696 62.300 -0.102 0.000 0.850 77 V CB 1.589 33.368 31.823 -0.073 0.000 0.992 77 V HN 0.615 nan 8.190 nan 0.000 0.426 78 L N 4.985 126.149 121.223 -0.099 0.000 2.309 78 L HA 0.803 5.132 4.340 -0.017 0.000 0.282 78 L C 0.379 177.212 176.870 -0.062 0.000 1.036 78 L CA -0.181 54.612 54.840 -0.078 0.000 0.806 78 L CB 2.050 44.063 42.059 -0.077 0.000 1.220 78 L HN 0.822 nan 8.230 nan 0.000 0.429 79 T N -1.579 112.947 114.554 -0.048 0.000 2.906 79 T HA 0.467 4.806 4.350 -0.017 0.000 0.295 79 T C -2.324 172.368 174.700 -0.013 0.000 1.075 79 T CA -1.713 60.383 62.100 -0.006 0.000 1.005 79 T CB 2.364 71.243 68.868 0.018 0.000 1.136 79 T HN 0.324 nan 8.240 nan 0.000 0.498 80 P HA 0.116 nan 4.420 nan 0.000 0.227 80 P C 0.625 178.020 177.300 0.159 0.000 1.161 80 P CA 0.640 63.827 63.100 0.145 0.000 0.788 80 P CB 0.005 31.811 31.700 0.176 0.000 0.822 81 T N -4.548 110.055 114.554 0.081 0.000 2.906 81 T HA 0.397 4.736 4.350 -0.017 0.000 0.295 81 T C 1.042 175.746 174.700 0.005 0.000 1.075 81 T CA -0.962 61.173 62.100 0.059 0.000 1.005 81 T CB 2.534 71.424 68.868 0.037 0.000 1.136 81 T HN -0.173 nan 8.240 nan 0.000 0.498 82 R N 0.566 121.042 120.500 -0.039 0.000 2.083 82 R HA -0.151 4.179 4.340 -0.017 0.000 0.237 82 R C 2.016 178.191 176.300 -0.208 0.000 1.137 82 R CA 2.094 58.075 56.100 -0.197 0.000 0.951 82 R CB -0.418 29.690 30.300 -0.319 0.000 0.851 82 R HN 0.929 nan 8.270 nan 0.000 0.434 83 E N 0.184 120.307 120.200 -0.128 0.000 2.070 83 E HA -0.240 4.100 4.350 -0.017 0.000 0.197 83 E C 1.987 178.552 176.600 -0.059 0.000 1.004 83 E CA 1.518 57.861 56.400 -0.095 0.000 0.805 83 E CB -0.094 29.574 29.700 -0.054 0.000 0.744 83 E HN 0.300 nan 8.360 nan 0.000 0.451 84 L N 0.516 121.724 121.223 -0.026 0.000 2.109 84 L HA 0.026 4.355 4.340 -0.017 0.000 0.207 84 L C 2.197 179.075 176.870 0.013 0.000 1.086 84 L CA 1.857 56.699 54.840 0.003 0.000 0.760 84 L CB -0.624 41.451 42.059 0.027 0.000 0.910 84 L HN 0.174 nan 8.230 nan 0.000 0.437 85 A N -0.339 122.486 122.820 0.008 0.000 1.883 85 A HA -0.207 4.103 4.320 -0.017 0.000 0.217 85 A C 2.257 179.864 177.584 0.039 0.000 1.186 85 A CA 2.175 54.238 52.037 0.043 0.000 0.624 85 A CB -0.908 18.146 19.000 0.090 0.000 0.822 85 A HN 0.478 nan 8.150 nan 0.000 0.444 86 L N -1.045 120.167 121.223 -0.018 0.000 2.056 86 L HA -0.235 4.095 4.340 -0.017 0.000 0.207 86 L C 2.923 179.788 176.870 -0.007 0.000 1.078 86 L CA 1.787 56.618 54.840 -0.015 0.000 0.749 86 L CB -0.559 41.450 42.059 -0.083 0.000 0.901 86 L HN 0.599 nan 8.230 nan 0.000 0.433 87 Q N 0.056 119.847 119.800 -0.016 0.000 2.030 87 Q HA -0.207 4.123 4.340 -0.017 0.000 0.204 87 Q C 2.261 178.254 176.000 -0.011 0.000 0.986 87 Q CA 2.208 58.000 55.803 -0.017 0.000 0.843 87 Q CB 0.001 28.729 28.738 -0.017 0.000 0.904 87 Q HN 0.340 nan 8.270 nan 0.000 0.420 88 V N 0.962 120.886 119.914 0.016 0.000 2.358 88 V HA -0.245 3.865 4.120 -0.017 0.000 0.246 88 V C 2.391 178.502 176.094 0.028 0.000 1.047 88 V CA 1.662 63.983 62.300 0.036 0.000 1.035 88 V CB -1.056 30.847 31.823 0.134 0.000 0.658 88 V HN 0.518 nan 8.190 nan 0.000 0.452 89 A N 0.852 123.693 122.820 0.037 0.000 1.883 89 A HA -0.245 4.064 4.320 -0.017 0.000 0.217 89 A C 2.592 180.177 177.584 0.001 0.000 1.186 89 A CA 2.512 54.566 52.037 0.028 0.000 0.624 89 A CB -0.866 18.162 19.000 0.046 0.000 0.822 89 A HN 0.687 nan 8.150 nan 0.000 0.444 90 S N -0.452 115.245 115.700 -0.006 0.000 2.368 90 S HA -0.180 4.279 4.470 -0.017 0.000 0.225 90 S C 1.713 176.290 174.600 -0.039 0.000 1.030 90 S CA 1.448 59.636 58.200 -0.020 0.000 0.999 90 S CB -0.405 62.783 63.200 -0.020 0.000 0.844 90 S HN 0.534 nan 8.310 nan 0.000 0.459 91 E N 1.124 121.292 120.200 -0.053 0.000 2.047 91 E HA -0.027 4.312 4.350 -0.017 0.000 0.191 91 E C 2.098 178.642 176.600 -0.094 0.000 0.987 91 E CA 0.884 57.232 56.400 -0.086 0.000 0.799 91 E CB -0.649 28.978 29.700 -0.122 0.000 0.752 91 E HN 0.491 nan 8.360 nan 0.000 0.449 92 L N 1.285 122.462 121.223 -0.076 0.000 2.046 92 L HA -0.135 4.195 4.340 -0.017 0.000 0.208 92 L C 2.206 179.037 176.870 -0.066 0.000 1.077 92 L CA 1.904 56.704 54.840 -0.067 0.000 0.747 92 L CB -1.044 41.003 42.059 -0.021 0.000 0.896 92 L HN 0.039 nan 8.230 nan 0.000 0.432 93 T N -0.161 114.361 114.554 -0.052 0.000 2.759 93 T HA -0.185 4.155 4.350 -0.017 0.000 0.269 93 T C 1.873 176.543 174.700 -0.050 0.000 1.042 93 T CA 1.396 63.465 62.100 -0.052 0.000 1.140 93 T CB -0.451 68.396 68.868 -0.034 0.000 0.864 93 T HN 0.551 nan 8.240 nan 0.000 0.455 94 A N 1.058 123.848 122.820 -0.051 0.000 1.930 94 A HA -0.020 4.290 4.320 -0.017 0.000 0.217 94 A C 2.483 180.037 177.584 -0.051 0.000 1.175 94 A CA 1.703 53.711 52.037 -0.049 0.000 0.627 94 A CB -0.632 18.334 19.000 -0.057 0.000 0.815 94 A HN 0.523 nan 8.150 nan 0.000 0.443 95 V N -4.847 115.026 119.914 -0.068 0.000 3.650 95 V HA 0.627 4.737 4.120 -0.017 0.000 0.271 95 V C 0.987 177.077 176.094 -0.007 0.000 1.281 95 V CA 0.642 62.903 62.300 -0.065 0.000 1.120 95 V CB -0.291 31.459 31.823 -0.123 0.000 0.856 95 V HN 0.681 nan 8.190 nan 0.000 0.443 96 A N 1.566 124.371 122.820 -0.026 0.000 3.204 96 A HA 0.670 4.980 4.320 -0.017 0.000 0.327 96 A C -1.190 176.326 177.584 -0.115 0.000 0.998 96 A CA -0.985 51.011 52.037 -0.069 0.000 0.891 96 A CB 0.326 19.192 19.000 -0.223 0.000 1.061 96 A HN 0.360 nan 8.150 nan 0.000 0.478 97 P HA -0.208 nan 4.420 nan 0.000 0.222 97 P C 0.952 178.272 177.300 0.033 0.000 1.147 97 P CA 1.304 64.424 63.100 0.034 0.000 0.790 97 P CB -0.250 31.491 31.700 0.070 0.000 0.780 98 H N -1.353 117.711 119.070 -0.010 0.000 2.563 98 H HA 0.186 4.732 4.556 -0.018 0.000 0.272 98 H C 0.471 175.796 175.328 -0.005 0.000 1.005 98 H CA 0.093 56.137 56.048 -0.006 0.000 1.171 98 H CB -0.729 29.030 29.762 -0.005 0.000 1.351 98 H HN 0.158 nan 8.280 nan 0.000 0.602 99 L N 1.081 122.084 121.223 -0.368 0.000 2.354 99 L HA 0.357 4.686 4.340 -0.017 0.000 0.269 99 L C 0.127 176.914 176.870 -0.138 0.000 1.005 99 L CA -0.996 53.682 54.840 -0.270 0.000 0.819 99 L CB 2.849 44.688 42.059 -0.366 0.000 1.311 99 L HN -0.043 nan 8.230 nan 0.000 0.423 100 K N 2.274 122.622 120.400 -0.087 0.000 2.264 100 K HA 0.478 4.788 4.320 -0.017 0.000 0.277 100 K C -1.305 175.263 176.600 -0.053 0.000 1.067 100 K CA -0.444 55.809 56.287 -0.058 0.000 0.900 100 K CB 1.148 33.623 32.500 -0.041 0.000 1.124 100 K HN 0.354 nan 8.250 nan 0.000 0.469 101 V N 4.958 124.845 119.914 -0.045 0.000 2.394 101 V HA 0.308 4.418 4.120 -0.017 0.000 0.282 101 V C -0.344 175.739 176.094 -0.018 0.000 1.031 101 V CA -0.897 61.386 62.300 -0.030 0.000 0.881 101 V CB 1.576 33.384 31.823 -0.024 0.000 0.982 101 V HN 0.474 nan 8.190 nan 0.000 0.451 102 V N 3.986 123.890 119.914 -0.017 0.000 2.448 102 V HA 0.748 4.857 4.120 -0.017 0.000 0.295 102 V C 0.388 176.485 176.094 0.005 0.000 1.025 102 V CA -0.593 61.696 62.300 -0.018 0.000 0.859 102 V CB 1.733 33.527 31.823 -0.049 0.000 0.988 102 V HN 0.988 nan 8.190 nan 0.000 0.431 103 A N 4.801 127.643 122.820 0.036 0.000 2.309 103 A HA 0.831 5.141 4.320 -0.017 0.000 0.298 103 A C -0.620 176.968 177.584 0.007 0.000 1.165 103 A CA -0.419 51.679 52.037 0.102 0.000 0.821 103 A CB 1.094 20.237 19.000 0.239 0.000 1.102 103 A HN 0.701 nan 8.150 nan 0.000 0.500 104 V N 3.179 123.112 119.914 0.031 0.000 2.588 104 V HA 0.712 4.822 4.120 -0.017 0.000 0.304 104 V C -1.008 175.098 176.094 0.021 0.000 1.042 104 V CA -0.320 61.931 62.300 -0.081 0.000 0.877 104 V CB 1.052 32.905 31.823 0.049 0.000 0.996 104 V HN 1.004 nan 8.190 nan 0.000 0.425 105 Y N 1.775 122.115 120.300 0.066 0.000 2.702 105 Y HA 0.829 5.372 4.550 -0.012 0.000 0.336 105 Y C 0.154 176.056 175.900 0.004 0.000 1.203 105 Y CA -0.719 57.391 58.100 0.017 0.000 1.072 105 Y CB 0.941 39.407 38.460 0.010 0.000 1.327 105 Y HN 0.743 nan 8.280 nan 0.000 0.456 106 G N -0.257 108.660 108.800 0.195 0.000 2.531 106 G HA2 0.451 4.400 3.960 -0.017 0.000 0.281 106 G HA3 0.451 4.400 3.960 -0.017 0.000 0.281 106 G C 0.785 175.761 174.900 0.126 0.000 1.382 106 G CA -0.666 44.483 45.100 0.083 0.000 1.045 106 G HN 2.030 nan 8.290 nan 0.000 0.533 107 G N -2.212 106.609 108.800 0.035 0.000 2.179 107 G HA2 0.012 3.962 3.960 -0.017 0.000 0.257 107 G HA3 0.012 3.962 3.960 -0.017 0.000 0.257 107 G C 0.345 175.266 174.900 0.034 0.000 1.010 107 G CA 1.421 46.539 45.100 0.030 0.000 0.736 107 G HN 1.461 nan 8.290 nan 0.000 0.513 108 T N -2.024 112.526 114.554 -0.006 0.000 2.762 108 T HA 0.691 5.031 4.350 -0.017 0.000 0.301 108 T C 0.863 175.481 174.700 -0.137 0.000 1.299 108 T CA 0.810 62.897 62.100 -0.022 0.000 1.005 108 T CB 1.074 69.984 68.868 0.070 0.000 1.377 108 T HN 1.396 nan 8.240 nan 0.000 0.504 109 G N 0.160 108.900 108.800 -0.100 0.000 2.667 109 G HA2 0.348 4.298 3.960 -0.017 0.000 0.250 109 G HA3 0.348 4.298 3.960 -0.017 0.000 0.250 109 G C -0.119 174.725 174.900 -0.094 0.000 1.212 109 G CA 0.066 45.088 45.100 -0.130 0.000 0.874 109 G HN 0.714 nan 8.290 nan 0.000 0.561 110 Y N 0.459 120.777 120.300 0.031 0.000 2.490 110 Y HA 0.112 4.652 4.550 -0.017 0.000 0.285 110 Y C 2.752 178.733 175.900 0.136 0.000 1.117 110 Y CA 0.713 58.868 58.100 0.092 0.000 1.262 110 Y CB -0.196 38.304 38.460 0.067 0.000 1.043 110 Y HN 0.554 nan 8.280 nan 0.000 0.553 111 G N 0.412 109.343 108.800 0.218 0.000 2.421 111 G HA2 -0.204 3.745 3.960 -0.017 0.000 0.216 111 G HA3 -0.204 3.745 3.960 -0.017 0.000 0.216 111 G C 1.826 176.766 174.900 0.065 0.000 1.171 111 G CA 0.807 45.983 45.100 0.127 0.000 0.775 111 G HN 0.134 nan 8.290 nan 0.000 0.543 112 K N 0.507 120.932 120.400 0.043 0.000 2.025 112 K HA -0.042 4.267 4.320 -0.017 0.000 0.207 112 K C 2.651 179.229 176.600 -0.035 0.000 1.049 112 K CA 1.158 57.446 56.287 0.002 0.000 0.933 112 K CB -0.612 31.887 32.500 -0.001 0.000 0.714 112 K HN 0.428 nan 8.250 nan 0.000 0.438 113 Q N 0.751 120.529 119.800 -0.037 0.000 2.167 113 Q HA -0.114 4.215 4.340 -0.017 0.000 0.202 113 Q C 2.149 177.990 176.000 -0.265 0.000 0.970 113 Q CA 1.316 57.044 55.803 -0.126 0.000 0.855 113 Q CB -0.087 28.599 28.738 -0.086 0.000 0.911 113 Q HN 0.263 nan 8.270 nan 0.000 0.438 114 K N 1.270 121.538 120.400 -0.220 0.000 2.057 114 K HA -0.233 4.077 4.320 -0.017 0.000 0.207 114 K C 1.869 178.356 176.600 -0.188 0.000 1.049 114 K CA 1.454 57.558 56.287 -0.306 0.000 0.931 114 K CB 0.048 32.507 32.500 -0.068 0.000 0.714 114 K HN 0.146 nan 8.250 nan 0.000 0.440 115 E N -0.297 119.842 120.200 -0.102 0.000 2.058 115 E HA -0.218 4.121 4.350 -0.017 0.000 0.194 115 E C 1.878 178.426 176.600 -0.086 0.000 0.997 115 E CA 1.175 57.531 56.400 -0.073 0.000 0.801 115 E CB -0.146 29.529 29.700 -0.041 0.000 0.746 115 E HN 0.473 nan 8.360 nan 0.000 0.450 116 A N 0.874 123.635 122.820 -0.098 0.000 1.883 116 A HA -0.191 4.119 4.320 -0.017 0.000 0.217 116 A C 2.184 179.702 177.584 -0.109 0.000 1.186 116 A CA 1.244 53.227 52.037 -0.091 0.000 0.624 116 A CB -0.735 18.212 19.000 -0.088 0.000 0.822 116 A HN 0.239 nan 8.150 nan 0.000 0.444 117 L N -0.724 120.400 121.223 -0.165 0.000 2.046 117 L HA -0.184 4.146 4.340 -0.017 0.000 0.208 117 L C 2.545 179.341 176.870 -0.123 0.000 1.077 117 L CA 1.135 55.875 54.840 -0.167 0.000 0.747 117 L CB -0.561 41.334 42.059 -0.272 0.000 0.896 117 L HN 0.370 nan 8.230 nan 0.000 0.432 118 L N -0.746 120.404 121.223 -0.122 0.000 2.131 118 L HA -0.174 4.156 4.340 -0.017 0.000 0.210 118 L C 2.735 179.569 176.870 -0.061 0.000 1.092 118 L CA 1.060 55.850 54.840 -0.083 0.000 0.759 118 L CB -0.454 41.560 42.059 -0.075 0.000 0.903 118 L HN 0.206 nan 8.230 nan 0.000 0.435 119 R N -0.015 120.448 120.500 -0.060 0.000 2.148 119 R HA 0.095 4.425 4.340 -0.017 0.000 0.223 119 R C 0.561 176.836 176.300 -0.041 0.000 1.088 119 R CA 0.636 56.710 56.100 -0.044 0.000 0.985 119 R CB -0.015 30.261 30.300 -0.040 0.000 0.880 119 R HN 0.422 nan 8.270 nan 0.000 0.451 120 G N -0.740 108.030 108.800 -0.049 0.000 2.453 120 G HA2 0.315 4.265 3.960 -0.017 0.000 0.665 120 G HA3 0.315 4.265 3.960 -0.017 0.000 0.665 120 G C -1.708 173.166 174.900 -0.044 0.000 1.411 120 G CA -0.532 44.543 45.100 -0.041 0.000 0.889 120 G HN 0.324 nan 8.290 nan 0.000 0.651 121 A N 0.677 123.472 122.820 -0.041 0.000 2.547 121 A HA 0.806 5.116 4.320 -0.017 0.000 0.297 121 A C 0.184 177.748 177.584 -0.033 0.000 1.056 121 A CA 0.137 52.150 52.037 -0.041 0.000 0.688 121 A CB 1.477 20.448 19.000 -0.048 0.000 1.282 121 A HN 0.511 nan 8.150 nan 0.000 0.400 122 D N 0.534 120.913 120.400 -0.035 0.000 2.262 122 D HA 0.328 4.958 4.640 -0.017 0.000 0.212 122 D C 0.751 177.036 176.300 -0.026 0.000 0.964 122 D CA 1.687 55.668 54.000 -0.031 0.000 0.875 122 D CB 0.611 41.383 40.800 -0.046 0.000 0.996 122 D HN 0.788 nan 8.370 nan 0.000 0.497 123 A N 0.625 123.428 122.820 -0.029 0.000 2.422 123 A HA 0.569 4.878 4.320 -0.017 0.000 0.302 123 A C -0.969 176.607 177.584 -0.013 0.000 1.041 123 A CA -0.510 51.518 52.037 -0.015 0.000 0.708 123 A CB 2.091 21.085 19.000 -0.010 0.000 1.257 123 A HN -0.090 nan 8.150 nan 0.000 0.414 124 V N 2.173 122.082 119.914 -0.008 0.000 2.495 124 V HA 0.533 4.642 4.120 -0.017 0.000 0.298 124 V C -0.570 175.529 176.094 0.008 0.000 1.031 124 V CA -0.503 61.794 62.300 -0.006 0.000 0.871 124 V CB 1.765 33.579 31.823 -0.015 0.000 0.988 124 V HN 0.683 nan 8.190 nan 0.000 0.432 125 V N 4.135 124.064 119.914 0.025 0.000 2.350 125 V HA 0.879 4.989 4.120 -0.017 0.000 0.285 125 V C 0.149 176.275 176.094 0.053 0.000 1.014 125 V CA -0.295 62.029 62.300 0.039 0.000 0.831 125 V CB 1.295 33.156 31.823 0.063 0.000 1.000 125 V HN 1.018 nan 8.190 nan 0.000 0.433 126 A N 3.234 126.069 122.820 0.026 0.000 2.515 126 A HA 0.882 5.191 4.320 -0.017 0.000 0.298 126 A C -0.012 177.556 177.584 -0.026 0.000 1.059 126 A CA -0.508 51.545 52.037 0.026 0.000 0.698 126 A CB 1.839 20.845 19.000 0.010 0.000 1.289 126 A HN 0.833 nan 8.150 nan 0.000 0.404 127 T N 0.013 114.550 114.554 -0.028 0.000 2.910 127 T HA 0.494 4.834 4.350 -0.017 0.000 0.293 127 T C -2.085 172.426 174.700 -0.314 0.000 1.015 127 T CA -1.368 60.620 62.100 -0.187 0.000 1.094 127 T CB 1.066 69.861 68.868 -0.121 0.000 0.968 127 T HN 0.246 nan 8.240 nan 0.000 0.521 128 P HA 0.067 nan 4.420 nan 0.000 0.217 128 P C 1.852 178.979 177.300 -0.289 0.000 1.151 128 P CA 0.901 63.727 63.100 -0.457 0.000 0.828 128 P CB -0.294 31.069 31.700 -0.562 0.000 0.788 129 G N 0.282 108.884 108.800 -0.329 0.000 2.433 129 G HA2 -0.279 3.670 3.960 -0.017 0.000 0.216 129 G HA3 -0.279 3.670 3.960 -0.017 0.000 0.216 129 G C 1.874 176.749 174.900 -0.041 0.000 1.186 129 G CA 0.808 45.896 45.100 -0.020 0.000 0.779 129 G HN 0.160 nan 8.290 nan 0.000 0.543 130 R N 1.040 121.500 120.500 -0.066 0.000 2.115 130 R HA 0.202 4.532 4.340 -0.017 0.000 0.226 130 R C 2.734 178.987 176.300 -0.077 0.000 1.100 130 R CA 1.594 57.636 56.100 -0.097 0.000 0.980 130 R CB -0.809 29.448 30.300 -0.072 0.000 0.875 130 R HN 0.248 nan 8.270 nan 0.000 0.445 131 A N 0.527 123.337 122.820 -0.016 0.000 1.877 131 A HA -0.141 4.169 4.320 -0.017 0.000 0.216 131 A C 2.005 179.610 177.584 0.033 0.000 1.186 131 A CA 1.554 53.620 52.037 0.048 0.000 0.620 131 A CB -0.735 18.264 19.000 -0.002 0.000 0.822 131 A HN 0.360 nan 8.150 nan 0.000 0.443 132 L N 0.003 121.219 121.223 -0.011 0.000 2.093 132 L HA -0.131 4.199 4.340 -0.017 0.000 0.208 132 L C 1.930 178.795 176.870 -0.008 0.000 1.085 132 L CA 2.410 57.249 54.840 -0.001 0.000 0.755 132 L CB -0.655 41.405 42.059 0.001 0.000 0.904 132 L HN 0.432 nan 8.230 nan 0.000 0.435 133 D N -1.032 119.339 120.400 -0.049 0.000 2.103 133 D HA -0.281 4.349 4.640 -0.017 0.000 0.190 133 D C 2.103 178.340 176.300 -0.105 0.000 0.997 133 D CA 1.794 55.728 54.000 -0.110 0.000 0.833 133 D CB -0.187 40.514 40.800 -0.166 0.000 0.961 133 D HN 0.407 nan 8.370 nan 0.000 0.447 134 Y N 0.295 120.584 120.300 -0.019 0.000 2.274 134 Y HA -0.099 4.440 4.550 -0.019 0.000 0.290 134 Y C 2.203 178.079 175.900 -0.041 0.000 1.145 134 Y CA 0.371 58.444 58.100 -0.044 0.000 1.203 134 Y CB -0.757 37.685 38.460 -0.030 0.000 0.984 134 Y HN 0.039 nan 8.280 nan 0.000 0.533 135 L N 0.383 121.679 121.223 0.122 0.000 1.994 135 L HA -0.176 4.154 4.340 -0.017 0.000 0.208 135 L C 2.283 179.173 176.870 0.035 0.000 1.071 135 L CA 1.815 56.691 54.840 0.061 0.000 0.745 135 L CB -0.446 41.636 42.059 0.038 0.000 0.892 135 L HN 0.011 nan 8.230 nan 0.000 0.431 136 R N -1.045 119.466 120.500 0.019 0.000 2.189 136 R HA -0.091 4.239 4.340 -0.017 0.000 0.218 136 R C 2.121 178.419 176.300 -0.004 0.000 1.074 136 R CA 1.128 57.230 56.100 0.004 0.000 0.991 136 R CB -0.227 30.071 30.300 -0.003 0.000 0.883 136 R HN 0.579 nan 8.270 nan 0.000 0.457 137 Q N -0.607 119.191 119.800 -0.004 0.000 2.369 137 Q HA 0.014 4.343 4.340 -0.017 0.000 0.206 137 Q C 0.990 176.992 176.000 0.004 0.000 0.963 137 Q CA 0.853 56.649 55.803 -0.012 0.000 0.894 137 Q CB 0.443 29.173 28.738 -0.013 0.000 0.965 137 Q HN 0.562 nan 8.270 nan 0.000 0.475 138 G N -0.218 108.592 108.800 0.017 0.000 2.141 138 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.242 138 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.242 138 G C 0.726 175.627 174.900 0.002 0.000 0.982 138 G CA 0.291 45.395 45.100 0.008 0.000 0.662 138 G HN 0.259 nan 8.290 nan 0.000 0.527 139 V N -0.317 119.607 119.914 0.018 0.000 2.446 139 V HA 0.277 4.386 4.120 -0.017 0.000 0.244 139 V C 1.408 177.464 176.094 -0.064 0.000 1.039 139 V CA 1.583 63.862 62.300 -0.034 0.000 1.045 139 V CB -0.039 31.753 31.823 -0.051 0.000 0.681 139 V HN 0.436 nan 8.190 nan 0.000 0.459 140 L N 1.590 122.808 121.223 -0.009 0.000 2.276 140 L HA 0.489 4.819 4.340 -0.017 0.000 0.286 140 L C -0.690 176.180 176.870 -0.001 0.000 1.061 140 L CA 0.142 54.974 54.840 -0.013 0.000 0.807 140 L CB 0.910 42.993 42.059 0.041 0.000 1.177 140 L HN 0.105 nan 8.230 nan 0.000 0.429 141 D N 4.754 125.146 120.400 -0.014 0.000 2.408 141 D HA 0.261 4.891 4.640 -0.017 0.000 0.243 141 D C 0.053 176.349 176.300 -0.007 0.000 1.075 141 D CA -0.239 53.756 54.000 -0.008 0.000 0.832 141 D CB 1.406 42.198 40.800 -0.012 0.000 1.162 141 D HN 0.653 nan 8.370 nan 0.000 0.515 142 L N 2.761 123.983 121.223 -0.001 0.000 2.728 142 L HA 0.048 4.378 4.340 -0.017 0.000 0.238 142 L C 1.991 178.862 176.870 0.002 0.000 1.143 142 L CA -0.037 54.803 54.840 -0.002 0.000 0.937 142 L CB 0.193 42.251 42.059 -0.002 0.000 1.225 142 L HN 0.330 nan 8.230 nan 0.000 0.507 143 S N -0.568 115.134 115.700 0.003 0.000 2.507 143 S HA -0.035 4.424 4.470 -0.017 0.000 0.235 143 S C 1.724 176.327 174.600 0.006 0.000 0.988 143 S CA 0.381 58.584 58.200 0.006 0.000 0.944 143 S CB -0.066 63.137 63.200 0.005 0.000 0.762 143 S HN 0.345 nan 8.310 nan 0.000 0.526 144 R N 0.824 121.327 120.500 0.004 0.000 2.397 144 R HA 0.390 4.719 4.340 -0.017 0.000 0.241 144 R C -0.293 176.011 176.300 0.006 0.000 0.914 144 R CA -0.149 55.954 56.100 0.005 0.000 1.071 144 R CB -0.255 30.046 30.300 0.002 0.000 1.116 144 R HN 0.325 nan 8.270 nan 0.000 0.524 145 V N 3.552 123.469 119.914 0.005 0.000 2.540 145 V HA -0.060 4.049 4.120 -0.017 0.000 0.297 145 V C 1.602 177.703 176.094 0.011 0.000 1.024 145 V CA 0.640 62.944 62.300 0.005 0.000 1.105 145 V CB 0.792 32.615 31.823 -0.000 0.000 0.938 145 V HN 0.395 nan 8.190 nan 0.000 0.482 146 E N 3.632 123.841 120.200 0.015 0.000 2.490 146 E HA 0.196 4.536 4.350 -0.017 0.000 0.209 146 E C -0.276 176.339 176.600 0.025 0.000 0.971 146 E CA 0.041 56.453 56.400 0.021 0.000 0.988 146 E CB 0.982 30.696 29.700 0.024 0.000 1.029 146 E HN 0.447 nan 8.360 nan 0.000 0.496 147 V N 1.465 121.394 119.914 0.024 0.000 2.623 147 V HA 0.645 4.754 4.120 -0.017 0.000 0.304 147 V C -0.665 175.434 176.094 0.008 0.000 1.054 147 V CA -0.806 61.510 62.300 0.027 0.000 0.882 147 V CB 1.563 33.414 31.823 0.048 0.000 1.002 147 V HN 0.325 nan 8.190 nan 0.000 0.424 148 A N 4.373 127.189 122.820 -0.005 0.000 2.331 148 A HA 0.935 5.244 4.320 -0.017 0.000 0.320 148 A C -0.939 176.609 177.584 -0.059 0.000 1.138 148 A CA -0.603 51.412 52.037 -0.036 0.000 0.790 148 A CB 1.712 20.687 19.000 -0.042 0.000 1.206 148 A HN 0.748 nan 8.150 nan 0.000 0.470 149 V N 3.589 123.434 119.914 -0.115 0.000 2.588 149 V HA 0.387 4.497 4.120 -0.017 0.000 0.304 149 V C -0.900 175.081 176.094 -0.188 0.000 1.042 149 V CA -0.659 61.521 62.300 -0.199 0.000 0.877 149 V CB 1.616 33.148 31.823 -0.485 0.000 0.996 149 V HN 0.718 nan 8.190 nan 0.000 0.425 150 L N 3.799 124.953 121.223 -0.114 0.000 2.277 150 L HA 0.510 4.840 4.340 -0.017 0.000 0.284 150 L C -0.303 176.558 176.870 -0.016 0.000 1.028 150 L CA -0.034 54.771 54.840 -0.058 0.000 0.835 150 L CB 0.893 42.941 42.059 -0.019 0.000 1.215 150 L HN 0.658 nan 8.230 nan 0.000 0.425 151 D N 4.387 124.754 120.400 -0.055 0.000 2.329 151 D HA 0.253 4.883 4.640 -0.017 0.000 0.232 151 D C -0.049 176.303 176.300 0.087 0.000 1.088 151 D CA 0.070 54.073 54.000 0.005 0.000 0.835 151 D CB 0.703 41.452 40.800 -0.084 0.000 1.078 151 D HN 0.555 nan 8.370 nan 0.000 0.495 152 E N 1.988 122.274 120.200 0.144 0.000 2.266 152 E HA -0.213 4.126 4.350 -0.017 0.000 0.209 152 E C 0.408 177.102 176.600 0.156 0.000 1.286 152 E CA 0.429 56.914 56.400 0.142 0.000 0.677 152 E CB -1.416 28.354 29.700 0.117 0.000 1.173 152 E HN 0.510 nan 8.360 nan 0.000 0.384 153 A N 1.653 124.576 122.820 0.172 0.000 1.933 153 A HA -0.262 4.047 4.320 -0.017 0.000 0.218 153 A C 1.889 179.660 177.584 0.311 0.000 1.175 153 A CA 2.084 54.271 52.037 0.251 0.000 0.628 153 A CB -0.215 18.896 19.000 0.185 0.000 0.814 153 A HN 0.580 nan 8.150 nan 0.000 0.444 154 D N -0.090 120.441 120.400 0.218 0.000 2.117 154 D HA -0.168 4.461 4.640 -0.017 0.000 0.198 154 D C 1.443 177.823 176.300 0.132 0.000 0.982 154 D CA 1.324 55.436 54.000 0.186 0.000 0.828 154 D CB -0.637 40.243 40.800 0.134 0.000 0.967 154 D HN 0.408 nan 8.370 nan 0.000 0.464 155 E N 0.010 120.283 120.200 0.122 0.000 2.150 155 E HA -0.050 4.289 4.350 -0.017 0.000 0.193 155 E C 2.245 178.912 176.600 0.112 0.000 0.985 155 E CA 0.495 56.953 56.400 0.095 0.000 0.814 155 E CB -0.276 29.482 29.700 0.097 0.000 0.752 155 E HN 0.463 nan 8.360 nan 0.000 0.466 156 M N 0.000 119.701 119.600 0.168 0.000 2.175 156 M HA -0.137 4.333 4.480 -0.017 0.000 0.264 156 M C 2.287 178.614 176.300 0.046 0.000 1.063 156 M CA 0.771 56.212 55.300 0.235 0.000 1.119 156 M CB -0.180 32.578 32.600 0.263 0.000 1.377 156 M HN 0.079 nan 8.290 nan 0.000 0.415 157 L N -0.045 121.138 121.223 -0.067 0.000 2.017 157 L HA -0.114 4.215 4.340 -0.017 0.000 0.208 157 L C 2.342 179.090 176.870 -0.204 0.000 1.073 157 L CA 1.907 56.561 54.840 -0.310 0.000 0.745 157 L CB -0.762 41.184 42.059 -0.189 0.000 0.894 157 L HN 0.117 nan 8.230 nan 0.000 0.432 158 S N -0.579 115.065 115.700 -0.093 0.000 2.400 158 S HA -0.157 4.303 4.470 -0.017 0.000 0.232 158 S C 1.673 176.184 174.600 -0.148 0.000 1.025 158 S CA 1.823 59.969 58.200 -0.090 0.000 0.993 158 S CB -0.382 62.797 63.200 -0.035 0.000 0.808 158 S HN 0.492 nan 8.310 nan 0.000 0.478 159 M N 0.346 119.831 119.600 -0.190 0.000 2.494 159 M HA 0.221 4.690 4.480 -0.017 0.000 0.232 159 M C 1.229 177.158 176.300 -0.617 0.000 1.137 159 M CA 0.213 55.294 55.300 -0.364 0.000 1.012 159 M CB 0.198 32.598 32.600 -0.333 0.000 1.567 159 M HN 0.378 nan 8.290 nan 0.000 0.486 160 G N 0.683 109.229 108.800 -0.424 0.000 2.176 160 G HA2 -0.260 3.690 3.960 -0.017 0.000 0.252 160 G HA3 -0.260 3.690 3.960 -0.017 0.000 0.252 160 G C 0.039 174.724 174.900 -0.358 0.000 1.024 160 G CA -0.217 44.654 45.100 -0.382 0.000 0.755 160 G HN 0.471 nan 8.290 nan 0.000 0.507 161 F N 0.991 120.832 119.950 -0.182 0.000 2.645 161 F HA 0.193 4.708 4.527 -0.020 0.000 0.300 161 F C 2.243 177.930 175.800 -0.188 0.000 1.115 161 F CA 0.035 57.952 58.000 -0.137 0.000 1.355 161 F CB 0.174 39.129 39.000 -0.075 0.000 1.026 161 F HN 0.453 nan 8.300 nan 0.000 0.536 162 E N 0.501 120.557 120.200 -0.240 0.000 2.085 162 E HA -0.245 4.094 4.350 -0.017 0.000 0.194 162 E C 1.274 177.903 176.600 0.048 0.000 0.994 162 E CA 1.674 57.850 56.400 -0.375 0.000 0.801 162 E CB -0.543 28.614 29.700 -0.906 0.000 0.743 162 E HN 0.491 nan 8.360 nan 0.000 0.453 163 E N 0.718 120.936 120.200 0.031 0.000 2.152 163 E HA -0.131 4.208 4.350 -0.017 0.000 0.192 163 E C 1.985 178.644 176.600 0.098 0.000 0.983 163 E CA 0.994 57.447 56.400 0.088 0.000 0.818 163 E CB 0.049 29.780 29.700 0.052 0.000 0.758 163 E HN 0.297 nan 8.360 nan 0.000 0.467 164 E N 0.369 120.629 120.200 0.101 0.000 2.051 164 E HA -0.148 4.192 4.350 -0.017 0.000 0.192 164 E C 2.133 178.766 176.600 0.055 0.000 0.991 164 E CA 0.851 57.297 56.400 0.078 0.000 0.799 164 E CB -0.184 29.573 29.700 0.094 0.000 0.748 164 E HN 0.012 nan 8.360 nan 0.000 0.449 165 V N 1.295 121.269 119.914 0.100 0.000 2.295 165 V HA -0.286 3.823 4.120 -0.017 0.000 0.246 165 V C 1.973 178.083 176.094 0.026 0.000 1.049 165 V CA 2.109 64.465 62.300 0.093 0.000 1.024 165 V CB -0.521 31.458 31.823 0.261 0.000 0.648 165 V HN 0.277 nan 8.190 nan 0.000 0.447 166 E N 0.351 120.618 120.200 0.111 0.000 2.077 166 E HA -0.202 4.138 4.350 -0.017 0.000 0.193 166 E C 2.307 178.898 176.600 -0.015 0.000 0.989 166 E CA 1.334 57.745 56.400 0.019 0.000 0.800 166 E CB -0.362 29.473 29.700 0.225 0.000 0.746 166 E HN 0.612 nan 8.360 nan 0.000 0.452 167 A N 1.070 123.911 122.820 0.035 0.000 1.898 167 A HA -0.138 4.172 4.320 -0.017 0.000 0.216 167 A C 2.183 179.765 177.584 -0.005 0.000 1.181 167 A CA 0.982 53.039 52.037 0.033 0.000 0.620 167 A CB -0.539 18.485 19.000 0.039 0.000 0.819 167 A HN 0.109 nan 8.150 nan 0.000 0.442 168 L N -0.683 120.522 121.223 -0.030 0.000 2.027 168 L HA -0.162 4.168 4.340 -0.017 0.000 0.206 168 L C 2.579 179.399 176.870 -0.084 0.000 1.074 168 L CA 1.103 55.916 54.840 -0.046 0.000 0.745 168 L CB -0.571 41.458 42.059 -0.050 0.000 0.898 168 L HN 0.356 nan 8.230 nan 0.000 0.433 169 L N -0.905 120.208 121.223 -0.183 0.000 2.042 169 L HA -0.236 4.094 4.340 -0.017 0.000 0.210 169 L C 2.676 179.473 176.870 -0.122 0.000 1.076 169 L CA 1.185 55.857 54.840 -0.280 0.000 0.749 169 L CB -0.525 41.085 42.059 -0.748 0.000 0.893 169 L HN 0.206 nan 8.230 nan 0.000 0.432 170 S N -0.379 115.295 115.700 -0.043 0.000 2.442 170 S HA -0.120 4.340 4.470 -0.017 0.000 0.236 170 S C 1.941 176.583 174.600 0.069 0.000 1.007 170 S CA 1.076 59.350 58.200 0.123 0.000 0.965 170 S CB -0.166 63.124 63.200 0.151 0.000 0.773 170 S HN 0.508 nan 8.310 nan 0.000 0.504 171 A N 1.218 124.054 122.820 0.027 0.000 2.169 171 A HA 0.148 4.457 4.320 -0.017 0.000 0.212 171 A C 1.326 178.921 177.584 0.018 0.000 1.153 171 A CA 0.604 52.654 52.037 0.022 0.000 0.756 171 A CB -0.436 18.571 19.000 0.012 0.000 0.813 171 A HN 0.512 nan 8.150 nan 0.000 0.471 172 T N -1.395 113.169 114.554 0.016 0.000 2.922 172 T HA 0.548 4.888 4.350 -0.017 0.000 0.285 172 T C -3.026 171.694 174.700 0.033 0.000 1.005 172 T CA -2.239 59.870 62.100 0.016 0.000 1.061 172 T CB 1.230 70.099 68.868 0.001 0.000 1.007 172 T HN 0.001 nan 8.240 nan 0.000 0.502 173 P HA 0.280 nan 4.420 nan 0.000 0.276 173 P C -2.099 175.224 177.300 0.037 0.000 1.230 173 P CA -1.825 61.294 63.100 0.030 0.000 0.776 173 P CB 0.144 31.857 31.700 0.022 0.000 0.888 174 P HA -0.133 nan 4.420 nan 0.000 0.228 174 P C 1.206 178.523 177.300 0.029 0.000 1.151 174 P CA 1.184 64.309 63.100 0.042 0.000 0.770 174 P CB -0.357 31.360 31.700 0.030 0.000 0.786 175 S N -0.336 115.378 115.700 0.023 0.000 2.507 175 S HA -0.135 4.324 4.470 -0.017 0.000 0.235 175 S C 1.149 175.762 174.600 0.022 0.000 0.988 175 S CA -0.244 57.968 58.200 0.019 0.000 0.944 175 S CB -1.042 62.168 63.200 0.017 0.000 0.762 175 S HN 0.275 nan 8.310 nan 0.000 0.526 176 R N 1.373 121.888 120.500 0.025 0.000 2.811 176 R HA 0.124 4.454 4.340 -0.017 0.000 0.265 176 R C 0.072 176.387 176.300 0.025 0.000 1.026 176 R CA -0.369 55.746 56.100 0.024 0.000 1.142 176 R CB 0.181 30.495 30.300 0.023 0.000 1.027 176 R HN 0.398 nan 8.270 nan 0.000 0.465 177 Q N 1.198 121.014 119.800 0.026 0.000 2.261 177 Q HA 0.165 4.495 4.340 -0.017 0.000 0.252 177 Q C -1.138 174.876 176.000 0.022 0.000 0.915 177 Q CA -0.267 55.552 55.803 0.027 0.000 0.915 177 Q CB 1.412 30.173 28.738 0.037 0.000 1.204 177 Q HN 0.706 nan 8.270 nan 0.000 0.421 178 T N 4.835 119.398 114.554 0.015 0.000 2.848 178 T HA 0.521 4.861 4.350 -0.017 0.000 0.285 178 T C -0.761 173.932 174.700 -0.012 0.000 0.995 178 T CA -0.578 61.522 62.100 0.000 0.000 0.970 178 T CB 0.646 69.515 68.868 0.002 0.000 0.976 178 T HN 0.512 nan 8.240 nan 0.000 0.441 179 L N 3.553 124.768 121.223 -0.012 0.000 2.362 179 L HA 0.693 5.022 4.340 -0.017 0.000 0.275 179 L C -0.893 175.932 176.870 -0.075 0.000 0.998 179 L CA -0.949 53.874 54.840 -0.028 0.000 0.820 179 L CB 2.055 44.199 42.059 0.142 0.000 1.270 179 L HN 0.424 nan 8.230 nan 0.000 0.415 180 L N 3.011 124.097 121.223 -0.228 0.000 2.376 180 L HA 0.621 4.951 4.340 -0.017 0.000 0.275 180 L C -1.597 175.067 176.870 -0.344 0.000 0.987 180 L CA -0.199 54.540 54.840 -0.169 0.000 0.828 180 L CB 1.568 43.545 42.059 -0.136 0.000 1.249 180 L HN 0.362 nan 8.230 nan 0.000 0.409 181 F N 3.330 123.270 119.950 -0.016 0.000 2.482 181 F HA 0.679 5.204 4.527 -0.003 0.000 0.331 181 F C 0.183 176.007 175.800 0.041 0.000 1.115 181 F CA -0.449 57.571 58.000 0.034 0.000 0.955 181 F CB 2.224 41.273 39.000 0.083 0.000 1.136 181 F HN 0.373 nan 8.300 nan 0.000 0.452 182 S N 1.109 116.909 115.700 0.168 0.000 2.563 182 S HA 0.582 5.041 4.470 -0.017 0.000 0.279 182 S C 0.281 174.946 174.600 0.108 0.000 1.155 182 S CA -0.045 58.234 58.200 0.131 0.000 0.928 182 S CB 1.227 64.484 63.200 0.095 0.000 1.107 182 S HN 0.797 nan 8.310 nan 0.000 0.462 183 A N 2.872 125.755 122.820 0.106 0.000 1.930 183 A HA 0.188 4.497 4.320 -0.017 0.000 0.217 183 A C 1.260 178.884 177.584 0.065 0.000 1.175 183 A CA 1.952 54.039 52.037 0.084 0.000 0.627 183 A CB -0.789 18.256 19.000 0.076 0.000 0.815 183 A HN 1.172 nan 8.150 nan 0.000 0.443 184 T N -3.519 111.076 114.554 0.068 0.000 2.942 184 T HA 0.663 5.002 4.350 -0.017 0.000 0.289 184 T C -0.588 174.150 174.700 0.064 0.000 1.044 184 T CA -0.742 61.393 62.100 0.059 0.000 1.023 184 T CB 1.463 70.367 68.868 0.060 0.000 1.123 184 T HN 0.106 nan 8.240 nan 0.000 0.512 185 L N 2.325 123.579 121.223 0.052 0.000 2.495 185 L HA 0.376 4.706 4.340 -0.017 0.000 0.248 185 L C -2.225 174.682 176.870 0.061 0.000 1.229 185 L CA -1.979 52.890 54.840 0.048 0.000 0.942 185 L CB 1.117 43.187 42.059 0.017 0.000 1.242 185 L HN 0.530 nan 8.230 nan 0.000 0.484 186 P HA 0.116 nan 4.420 nan 0.000 0.271 186 P C 0.707 178.080 177.300 0.121 0.000 1.233 186 P CA -0.154 63.015 63.100 0.115 0.000 0.789 186 P CB 1.101 32.895 31.700 0.157 0.000 0.951 187 S N -0.310 115.458 115.700 0.114 0.000 2.387 187 S HA -0.192 4.268 4.470 -0.017 0.000 0.230 187 S C 1.494 176.169 174.600 0.125 0.000 1.035 187 S CA 1.409 59.667 58.200 0.096 0.000 1.014 187 S CB -1.039 62.214 63.200 0.089 0.000 0.836 187 S HN 0.697 nan 8.310 nan 0.000 0.466 188 W N 2.484 123.799 121.300 0.025 0.000 2.342 188 W HA -0.153 4.495 4.660 -0.021 0.000 0.297 188 W C 2.375 178.919 176.519 0.042 0.000 1.213 188 W CA 1.268 58.634 57.345 0.035 0.000 1.251 188 W CB -0.568 28.914 29.460 0.036 0.000 1.136 188 W HN 0.248 nan 8.180 nan 0.000 0.526 189 A N 0.425 123.214 122.820 -0.053 0.000 1.929 189 A HA -0.129 4.180 4.320 -0.017 0.000 0.216 189 A C 1.964 179.402 177.584 -0.244 0.000 1.176 189 A CA 1.698 53.557 52.037 -0.296 0.000 0.628 189 A CB -0.610 18.383 19.000 -0.012 0.000 0.816 189 A HN 0.362 nan 8.150 nan 0.000 0.444 190 K N -0.334 119.997 120.400 -0.115 0.000 2.026 190 K HA -0.132 4.178 4.320 -0.017 0.000 0.208 190 K C 2.280 178.805 176.600 -0.125 0.000 1.048 190 K CA 1.505 57.735 56.287 -0.094 0.000 0.929 190 K CB -0.221 32.255 32.500 -0.040 0.000 0.713 190 K HN 0.377 nan 8.250 nan 0.000 0.439 191 R N 0.653 121.069 120.500 -0.139 0.000 2.091 191 R HA -0.143 4.187 4.340 -0.017 0.000 0.238 191 R C 2.410 178.596 176.300 -0.191 0.000 1.136 191 R CA 1.094 57.111 56.100 -0.139 0.000 0.959 191 R CB -0.503 29.743 30.300 -0.091 0.000 0.856 191 R HN 0.113 nan 8.270 nan 0.000 0.437 192 L N 0.782 121.795 121.223 -0.350 0.000 2.042 192 L HA -0.160 4.169 4.340 -0.017 0.000 0.210 192 L C 2.376 179.192 176.870 -0.091 0.000 1.076 192 L CA 1.927 56.604 54.840 -0.272 0.000 0.749 192 L CB -0.512 41.128 42.059 -0.699 0.000 0.893 192 L HN 0.148 nan 8.230 nan 0.000 0.432 193 A N -0.908 121.822 122.820 -0.149 0.000 1.902 193 A HA -0.248 4.062 4.320 -0.017 0.000 0.217 193 A C 2.162 179.702 177.584 -0.072 0.000 1.181 193 A CA 1.911 53.894 52.037 -0.090 0.000 0.623 193 A CB -0.648 18.291 19.000 -0.101 0.000 0.818 193 A HN 0.592 nan 8.150 nan 0.000 0.443 194 E N -1.027 119.118 120.200 -0.092 0.000 2.077 194 E HA -0.206 4.134 4.350 -0.017 0.000 0.193 194 E C 2.313 178.839 176.600 -0.125 0.000 0.989 194 E CA 1.307 57.653 56.400 -0.091 0.000 0.800 194 E CB -0.133 29.516 29.700 -0.085 0.000 0.746 194 E HN 0.622 nan 8.360 nan 0.000 0.452 195 R N -0.392 119.998 120.500 -0.183 0.000 2.093 195 R HA -0.076 4.254 4.340 -0.017 0.000 0.224 195 R C 1.020 177.059 176.300 -0.435 0.000 1.101 195 R CA 1.098 56.981 56.100 -0.362 0.000 0.979 195 R CB 0.167 30.129 30.300 -0.563 0.000 0.877 195 R HN 0.178 nan 8.270 nan 0.000 0.441 196 Y N -0.902 119.350 120.300 -0.079 0.000 2.481 196 Y HA 0.370 4.910 4.550 -0.016 0.000 0.247 196 Y C 0.118 175.981 175.900 -0.062 0.000 1.151 196 Y CA -0.261 57.800 58.100 -0.065 0.000 1.238 196 Y CB 0.689 39.104 38.460 -0.075 0.000 1.179 196 Y HN -0.082 nan 8.280 nan 0.000 0.524 197 M N -0.181 119.442 119.600 0.037 0.000 2.716 197 M HA 0.425 4.895 4.480 -0.017 0.000 0.307 197 M C -0.841 175.450 176.300 -0.015 0.000 1.223 197 M CA -0.786 54.519 55.300 0.007 0.000 0.871 197 M CB 2.421 35.011 32.600 -0.017 0.000 1.739 197 M HN -0.198 nan 8.290 nan 0.000 0.475 198 K N 2.067 122.460 120.400 -0.012 0.000 2.404 198 K HA 0.321 4.631 4.320 -0.017 0.000 0.257 198 K C -0.809 175.781 176.600 -0.016 0.000 1.026 198 K CA -0.548 55.730 56.287 -0.015 0.000 0.951 198 K CB 0.544 33.041 32.500 -0.006 0.000 1.203 198 K HN 0.634 nan 8.250 nan 0.000 0.446 199 N N 2.072 120.759 118.700 -0.022 0.000 2.714 199 N HA -0.124 4.605 4.740 -0.017 0.000 0.252 199 N C -2.439 173.058 175.510 -0.021 0.000 1.014 199 N CA 0.483 53.521 53.050 -0.020 0.000 0.735 199 N CB -1.214 37.265 38.487 -0.013 0.000 0.924 199 N HN 0.519 nan 8.380 nan 0.000 0.540 200 P HA 0.102 nan 4.420 nan 0.000 0.271 200 P C 0.324 177.602 177.300 -0.035 0.000 1.216 200 P CA -0.171 62.907 63.100 -0.036 0.000 0.771 200 P CB 0.946 32.614 31.700 -0.054 0.000 0.864 201 V N 4.654 124.549 119.914 -0.031 0.000 2.583 201 V HA 0.115 4.225 4.120 -0.017 0.000 0.287 201 V C 0.831 176.897 176.094 -0.046 0.000 1.051 201 V CA -0.349 61.934 62.300 -0.027 0.000 1.010 201 V CB 0.861 32.677 31.823 -0.012 0.000 0.988 201 V HN 0.468 nan 8.190 nan 0.000 0.478 202 L N 6.396 127.595 121.223 -0.039 0.000 2.282 202 L HA 0.637 4.966 4.340 -0.017 0.000 0.288 202 L C -0.720 176.132 176.870 -0.031 0.000 1.033 202 L CA -0.111 54.699 54.840 -0.049 0.000 0.807 202 L CB 0.980 43.015 42.059 -0.040 0.000 1.209 202 L HN 0.545 nan 8.230 nan 0.000 0.423 203 I N 5.051 125.599 120.570 -0.037 0.000 2.418 203 I HA 0.371 4.530 4.170 -0.017 0.000 0.287 203 I C -0.761 175.359 176.117 0.005 0.000 1.008 203 I CA -0.493 60.803 61.300 -0.006 0.000 1.104 203 I CB 1.724 39.729 38.000 0.009 0.000 1.264 203 I HN 0.539 nan 8.210 nan 0.000 0.438 204 N N 6.171 124.881 118.700 0.016 0.000 2.442 204 N HA 0.331 5.061 4.740 -0.017 0.000 0.274 204 N C -0.344 175.186 175.510 0.034 0.000 1.002 204 N CA -0.541 52.524 53.050 0.025 0.000 0.910 204 N CB 2.056 40.553 38.487 0.016 0.000 1.244 204 N HN 0.408 nan 8.380 nan 0.000 0.492 205 V N 1.887 121.829 119.914 0.047 0.000 2.982 205 V HA 0.466 4.575 4.120 -0.017 0.000 0.368 205 V C 0.410 176.529 176.094 0.043 0.000 1.350 205 V CA -0.563 61.763 62.300 0.045 0.000 1.251 205 V CB -0.448 31.408 31.823 0.054 0.000 1.284 205 V HN 0.397 nan 8.190 nan 0.000 0.533 206 I N 2.772 123.366 120.570 0.039 0.000 2.529 206 I HA 0.720 4.880 4.170 -0.017 0.000 0.284 206 I C 0.502 176.636 176.117 0.029 0.000 1.082 206 I CA 0.977 62.299 61.300 0.036 0.000 1.406 206 I CB 0.436 38.457 38.000 0.035 0.000 1.405 206 I HN 0.658 nan 8.210 nan 0.000 0.548 207 K N 0.000 120.416 120.400 0.027 0.000 2.780 207 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 207 K CA 0.000 nan 56.287 nan 0.000 0.838 207 K CB 0.000 nan 32.500 nan 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543