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 2in0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVDGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAILWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRYSVIR EVLPTRRART FDLEVEELHT LVAEGVVVHN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.992 174.990 0.004 0.000 1.270 1 C CA 0.000 59.164 59.018 0.244 0.000 1.963 1 C CB 0.000 27.816 27.740 0.126 0.000 2.134 2 L N 2.045 123.275 121.223 0.012 0.000 2.325 2 L HA 0.756 5.007 4.340 -0.149 0.000 0.278 2 L C 0.680 177.670 176.870 0.200 0.000 1.023 2 L CA -0.210 54.638 54.840 0.014 0.000 0.811 2 L CB 1.321 43.387 42.059 0.012 0.000 1.249 2 L HN 0.918 nan 8.230 nan 0.000 0.431 3 A N 1.764 124.703 122.820 0.199 0.000 2.332 3 A HA 0.203 4.434 4.320 -0.149 0.000 0.258 3 A C 0.084 177.840 177.584 0.287 0.000 1.087 3 A CA -0.320 51.855 52.037 0.229 0.000 0.802 3 A CB 0.320 19.436 19.000 0.194 0.000 1.042 3 A HN 0.805 nan 8.150 nan 0.000 0.489 4 E N 0.165 120.558 120.200 0.322 0.000 2.414 4 E HA 0.332 4.593 4.350 -0.149 0.000 0.263 4 E C 1.118 177.787 176.600 0.115 0.000 1.000 4 E CA 0.866 57.438 56.400 0.287 0.000 0.914 4 E CB 0.031 29.905 29.700 0.289 0.000 0.948 4 E HN 1.500 nan 8.360 nan 0.000 0.444 5 G N 3.173 112.010 108.800 0.062 0.000 2.232 5 G HA2 -0.251 3.620 3.960 -0.149 0.000 0.226 5 G HA3 -0.251 3.620 3.960 -0.149 0.000 0.226 5 G C 0.291 175.243 174.900 0.086 0.000 0.996 5 G CA 0.125 45.258 45.100 0.056 0.000 0.626 5 G HN 0.651 nan 8.290 nan 0.000 0.509 6 T N 2.912 117.530 114.554 0.108 0.000 2.867 6 T HA 0.409 4.669 4.350 -0.149 0.000 0.297 6 T C 0.724 175.476 174.700 0.087 0.000 0.989 6 T CA 0.267 62.438 62.100 0.118 0.000 1.159 6 T CB 0.600 69.541 68.868 0.122 0.000 0.928 6 T HN 0.410 nan 8.240 nan 0.000 0.538 7 R N 2.907 123.463 120.500 0.094 0.000 2.349 7 R HA 0.536 4.786 4.340 -0.149 0.000 0.299 7 R C -0.245 176.127 176.300 0.120 0.000 1.027 7 R CA -0.473 55.685 56.100 0.096 0.000 0.958 7 R CB 0.932 31.283 30.300 0.086 0.000 1.047 7 R HN 0.577 nan 8.270 nan 0.000 0.468 8 I N 3.354 124.013 120.570 0.148 0.000 2.418 8 I HA 0.219 4.300 4.170 -0.149 0.000 0.287 8 I C -0.689 175.572 176.117 0.241 0.000 1.008 8 I CA -0.846 60.558 61.300 0.174 0.000 1.104 8 I CB 1.409 39.490 38.000 0.134 0.000 1.264 8 I HN 0.430 nan 8.210 nan 0.000 0.438 9 F N 6.231 126.233 119.950 0.087 0.000 2.420 9 F HA 0.272 4.711 4.527 -0.147 0.000 0.352 9 F C 0.280 176.146 175.800 0.110 0.000 1.108 9 F CA -0.367 57.683 58.000 0.083 0.000 1.162 9 F CB 0.620 39.647 39.000 0.044 0.000 1.118 9 F HN 0.393 nan 8.300 nan 0.000 0.510 10 D N 8.988 129.028 120.400 -0.601 0.000 2.396 10 D HA 0.219 4.770 4.640 -0.149 0.000 0.225 10 D C -1.825 173.916 176.300 -0.931 0.000 1.121 10 D CA -2.347 51.380 54.000 -0.454 0.000 0.853 10 D CB 1.714 42.455 40.800 -0.098 0.000 1.043 10 D HN 0.309 nan 8.370 nan 0.000 0.500 11 P HA -0.110 nan 4.420 nan 0.000 0.223 11 P C 1.400 178.572 177.300 -0.213 0.000 1.151 11 P CA 0.316 63.182 63.100 -0.390 0.000 0.787 11 P CB 0.727 32.412 31.700 -0.025 0.000 0.788 12 V N 0.955 120.742 119.914 -0.211 0.000 2.346 12 V HA -0.126 3.905 4.120 -0.149 0.000 0.244 12 V C 2.822 178.843 176.094 -0.122 0.000 1.037 12 V CA 2.678 64.868 62.300 -0.183 0.000 1.029 12 V CB -1.774 29.858 31.823 -0.317 0.000 0.663 12 V HN 0.292 nan 8.190 nan 0.000 0.454 13 T N -2.928 111.560 114.554 -0.110 0.000 3.051 13 T HA 0.267 4.528 4.350 -0.149 0.000 0.255 13 T C 1.611 176.271 174.700 -0.067 0.000 1.085 13 T CA 0.986 63.053 62.100 -0.055 0.000 1.109 13 T CB 0.580 69.452 68.868 0.006 0.000 0.921 13 T HN 0.984 nan 8.240 nan 0.000 0.488 14 G N 1.135 109.827 108.800 -0.179 0.000 2.159 14 G HA2 -0.233 3.638 3.960 -0.149 0.000 0.256 14 G HA3 -0.233 3.638 3.960 -0.149 0.000 0.256 14 G C 0.141 175.043 174.900 0.002 0.000 0.977 14 G CA 0.289 45.346 45.100 -0.071 0.000 0.652 14 G HN 0.741 nan 8.290 nan 0.000 0.531 15 T N 1.393 115.879 114.554 -0.113 0.000 2.845 15 T HA 0.563 4.824 4.350 -0.149 0.000 0.288 15 T C 0.277 174.884 174.700 -0.155 0.000 0.980 15 T CA 0.325 62.351 62.100 -0.122 0.000 1.071 15 T CB 1.663 70.420 68.868 -0.185 0.000 0.941 15 T HN 0.155 nan 8.240 nan 0.000 0.487 16 T N 4.388 118.868 114.554 -0.122 0.000 2.767 16 T HA 0.346 4.607 4.350 -0.149 0.000 0.284 16 T C -0.287 174.279 174.700 -0.223 0.000 0.973 16 T CA -0.603 61.488 62.100 -0.014 0.000 0.996 16 T CB 0.243 69.178 68.868 0.111 0.000 0.927 16 T HN 0.503 nan 8.240 nan 0.000 0.456 17 H N 2.005 121.104 119.070 0.048 0.000 2.616 17 H HA 0.464 4.933 4.556 -0.145 0.000 0.353 17 H C 0.089 175.425 175.328 0.013 0.000 1.170 17 H CA -0.869 55.191 56.048 0.020 0.000 1.212 17 H CB 1.687 31.453 29.762 0.007 0.000 1.653 17 H HN 0.296 nan 8.280 nan 0.000 0.537 18 R N 1.320 121.884 120.500 0.107 0.000 2.297 18 R HA 0.132 4.383 4.340 -0.149 0.000 0.308 18 R C 1.460 177.742 176.300 -0.029 0.000 1.029 18 R CA -0.326 55.793 56.100 0.031 0.000 0.929 18 R CB 1.520 31.820 30.300 -0.000 0.000 1.046 18 R HN 0.609 nan 8.270 nan 0.000 0.461 19 I N 3.036 123.561 120.570 -0.074 0.000 2.264 19 I HA -0.314 3.767 4.170 -0.149 0.000 0.248 19 I C 2.293 178.093 176.117 -0.528 0.000 1.111 19 I CA 1.640 62.827 61.300 -0.188 0.000 1.382 19 I CB 0.077 38.011 38.000 -0.110 0.000 1.060 19 I HN 0.710 nan 8.210 nan 0.000 0.418 20 E N 0.321 120.088 120.200 -0.722 0.000 2.204 20 E HA -0.271 3.990 4.350 -0.149 0.000 0.195 20 E C 1.223 177.580 176.600 -0.406 0.000 0.990 20 E CA 1.484 57.279 56.400 -1.008 0.000 0.821 20 E CB -0.566 28.830 29.700 -0.508 0.000 0.750 20 E HN 0.532 nan 8.360 nan 0.000 0.477 21 D N 1.013 121.282 120.400 -0.218 0.000 2.194 21 D HA -0.040 4.511 4.640 -0.149 0.000 0.204 21 D C 2.221 178.460 176.300 -0.102 0.000 0.964 21 D CA 0.819 54.755 54.000 -0.106 0.000 0.846 21 D CB 0.040 40.821 40.800 -0.031 0.000 0.962 21 D HN 0.106 nan 8.370 nan 0.000 0.490 22 V N 0.691 120.546 119.914 -0.097 0.000 2.358 22 V HA -0.171 3.860 4.120 -0.149 0.000 0.246 22 V C 2.583 178.674 176.094 -0.004 0.000 1.047 22 V CA 0.989 63.264 62.300 -0.041 0.000 1.035 22 V CB -0.326 31.503 31.823 0.011 0.000 0.658 22 V HN 0.048 nan 8.190 nan 0.000 0.452 23 V N 0.019 119.927 119.914 -0.009 0.000 2.302 23 V HA -0.176 3.854 4.120 -0.149 0.000 0.243 23 V C 2.258 178.313 176.094 -0.064 0.000 1.036 23 V CA 1.992 64.341 62.300 0.082 0.000 1.020 23 V CB -0.648 31.304 31.823 0.214 0.000 0.657 23 V HN 0.496 nan 8.190 nan 0.000 0.453 24 D N 0.876 121.241 120.400 -0.058 0.000 2.182 24 D HA -0.102 4.448 4.640 -0.149 0.000 0.201 24 D C 1.953 178.172 176.300 -0.135 0.000 0.986 24 D CA 1.646 55.616 54.000 -0.050 0.000 0.847 24 D CB -0.314 40.475 40.800 -0.018 0.000 0.942 24 D HN 0.507 nan 8.370 nan 0.000 0.467 25 G N -0.627 108.063 108.800 -0.183 0.000 3.233 25 G HA2 -0.018 3.853 3.960 -0.149 0.000 0.234 25 G HA3 -0.018 3.853 3.960 -0.149 0.000 0.234 25 G C 0.356 175.022 174.900 -0.391 0.000 1.137 25 G CA -0.445 44.523 45.100 -0.220 0.000 0.763 25 G HN 0.105 nan 8.290 nan 0.000 0.549 26 R N 0.008 120.117 120.500 -0.652 0.000 3.301 26 R HA -0.163 4.088 4.340 -0.149 0.000 0.249 26 R C -0.246 175.469 176.300 -0.974 0.000 0.964 26 R CA 0.645 55.888 56.100 -1.429 0.000 0.653 26 R CB -1.344 28.206 30.300 -1.251 0.000 1.043 26 R HN 0.405 nan 8.270 nan 0.000 0.454 27 K N 1.664 121.817 120.400 -0.411 0.000 2.379 27 K HA 0.076 4.307 4.320 -0.149 0.000 0.284 27 K C -1.574 175.127 176.600 0.169 0.000 1.044 27 K CA -1.254 54.964 56.287 -0.116 0.000 0.974 27 K CB 0.598 33.019 32.500 -0.132 0.000 0.962 27 K HN 0.020 nan 8.250 nan 0.000 0.474 28 P HA 0.019 nan 4.420 nan 0.000 0.228 28 P C -0.160 177.123 177.300 -0.028 0.000 1.748 28 P CA -0.042 63.146 63.100 0.146 0.000 0.909 28 P CB -0.593 31.159 31.700 0.088 0.000 1.882 29 I N -1.960 118.570 120.570 -0.068 0.000 3.079 29 I HA 0.383 4.463 4.170 -0.149 0.000 0.295 29 I C -0.088 175.903 176.117 -0.211 0.000 1.094 29 I CA -0.667 60.556 61.300 -0.129 0.000 1.295 29 I CB 0.379 38.230 38.000 -0.249 0.000 1.443 29 I HN -0.049 nan 8.210 nan 0.000 0.607 30 H N 1.215 120.237 119.070 -0.079 0.000 2.595 30 H HA 0.768 5.237 4.556 -0.144 0.000 0.346 30 H C -0.363 174.919 175.328 -0.078 0.000 1.181 30 H CA -0.355 55.649 56.048 -0.074 0.000 1.242 30 H CB 1.956 31.678 29.762 -0.068 0.000 1.652 30 H HN 0.637 nan 8.280 nan 0.000 0.548 31 V N -1.139 118.812 119.914 0.061 0.000 3.160 31 V HA 0.571 4.602 4.120 -0.149 0.000 0.310 31 V C -0.824 175.314 176.094 0.073 0.000 1.181 31 V CA -1.060 61.266 62.300 0.044 0.000 1.047 31 V CB 1.851 33.694 31.823 0.033 0.000 1.068 31 V HN 0.467 nan 8.190 nan 0.000 0.441 32 V N 2.154 122.131 119.914 0.105 0.000 2.432 32 V HA 0.752 4.783 4.120 -0.149 0.000 0.271 32 V C 0.746 176.901 176.094 0.102 0.000 1.046 32 V CA 0.593 62.964 62.300 0.117 0.000 0.945 32 V CB 0.537 32.458 31.823 0.163 0.000 0.992 32 V HN 1.362 nan 8.190 nan 0.000 0.471 33 A N 4.561 127.441 122.820 0.099 0.000 2.311 33 A HA 0.949 5.180 4.320 -0.149 0.000 0.334 33 A C -0.011 177.651 177.584 0.130 0.000 1.139 33 A CA -0.424 51.675 52.037 0.103 0.000 0.830 33 A CB 1.492 20.534 19.000 0.070 0.000 1.234 33 A HN 1.171 nan 8.150 nan 0.000 0.483 34 A N 0.620 123.537 122.820 0.160 0.000 2.318 34 A HA 0.744 4.975 4.320 -0.149 0.000 0.324 34 A C 0.454 178.175 177.584 0.228 0.000 1.170 34 A CA 0.098 52.244 52.037 0.180 0.000 0.810 34 A CB 0.563 19.680 19.000 0.195 0.000 1.198 34 A HN 2.036 nan 8.150 nan 0.000 0.484 35 A N 1.902 124.867 122.820 0.241 0.000 2.250 35 A HA 0.500 4.731 4.320 -0.149 0.000 0.283 35 A C 1.039 178.754 177.584 0.219 0.000 1.206 35 A CA 0.013 52.184 52.037 0.223 0.000 0.840 35 A CB 0.174 19.325 19.000 0.252 0.000 1.220 35 A HN 0.843 nan 8.150 nan 0.000 0.505 36 K N -0.473 120.037 120.400 0.183 0.000 2.103 36 K HA -0.085 4.145 4.320 -0.149 0.000 0.204 36 K C 0.716 177.414 176.600 0.164 0.000 1.052 36 K CA 1.557 57.961 56.287 0.194 0.000 0.945 36 K CB -0.184 32.403 32.500 0.144 0.000 0.722 36 K HN 0.829 nan 8.250 nan 0.000 0.443 37 D N -0.623 119.858 120.400 0.136 0.000 2.352 37 D HA 0.029 4.580 4.640 -0.149 0.000 0.232 37 D C 1.083 177.444 176.300 0.103 0.000 1.055 37 D CA 0.696 54.761 54.000 0.109 0.000 0.891 37 D CB 0.311 41.169 40.800 0.097 0.000 0.897 37 D HN 0.277 nan 8.370 nan 0.000 0.529 38 G N 0.020 108.892 108.800 0.121 0.000 2.299 38 G HA2 -0.323 3.547 3.960 -0.149 0.000 0.237 38 G HA3 -0.323 3.547 3.960 -0.149 0.000 0.237 38 G C 0.662 175.597 174.900 0.059 0.000 1.027 38 G CA 0.350 45.506 45.100 0.093 0.000 0.619 38 G HN 0.831 nan 8.290 nan 0.000 0.513 39 T N 0.553 115.141 114.554 0.057 0.000 2.937 39 T HA 0.505 4.766 4.350 -0.149 0.000 0.316 39 T C 0.555 175.146 174.700 -0.181 0.000 1.079 39 T CA 0.005 62.071 62.100 -0.057 0.000 1.131 39 T CB 1.351 70.214 68.868 -0.009 0.000 1.000 39 T HN 0.644 nan 8.240 nan 0.000 0.549 40 L N 3.314 124.336 121.223 -0.336 0.000 2.322 40 L HA 0.545 4.796 4.340 -0.149 0.000 0.279 40 L C 0.465 176.985 176.870 -0.583 0.000 1.036 40 L CA -0.966 53.707 54.840 -0.279 0.000 0.807 40 L CB 0.915 42.901 42.059 -0.122 0.000 1.226 40 L HN 0.735 nan 8.230 nan 0.000 0.433 41 H N 0.975 120.071 119.070 0.044 0.000 3.016 41 H HA 0.478 4.944 4.556 -0.150 0.000 0.362 41 H C -0.828 174.522 175.328 0.037 0.000 1.233 41 H CA -0.869 55.199 56.048 0.034 0.000 1.124 41 H CB 2.108 31.884 29.762 0.024 0.000 1.850 41 H HN 0.660 nan 8.280 nan 0.000 0.549 42 A N 2.371 125.285 122.820 0.158 0.000 2.328 42 A HA 0.585 4.816 4.320 -0.149 0.000 0.284 42 A C 0.082 177.745 177.584 0.131 0.000 1.160 42 A CA -0.419 51.682 52.037 0.107 0.000 0.818 42 A CB 0.274 19.294 19.000 0.033 0.000 1.087 42 A HN 0.458 nan 8.150 nan 0.000 0.504 43 R N 2.083 122.664 120.500 0.135 0.000 2.698 43 R HA 0.551 4.802 4.340 -0.149 0.000 0.275 43 R C -3.194 173.120 176.300 0.023 0.000 1.001 43 R CA -1.900 54.252 56.100 0.086 0.000 0.896 43 R CB 2.351 32.645 30.300 -0.010 0.000 1.218 43 R HN 0.562 nan 8.270 nan 0.000 0.462 44 P HA 0.218 nan 4.420 nan 0.000 0.281 44 P C -0.345 176.767 177.300 -0.314 0.000 1.249 44 P CA -0.457 62.396 63.100 -0.410 0.000 0.810 44 P CB 1.159 32.598 31.700 -0.435 0.000 1.008 45 V N 3.314 123.013 119.914 -0.359 0.000 2.461 45 V HA 0.074 4.105 4.120 -0.149 0.000 0.275 45 V C 1.530 177.277 176.094 -0.578 0.000 1.047 45 V CA 0.083 62.124 62.300 -0.432 0.000 0.955 45 V CB 1.176 32.734 31.823 -0.441 0.000 0.988 45 V HN 0.524 nan 8.190 nan 0.000 0.471 46 V N 1.454 121.002 119.914 -0.610 0.000 3.477 46 V HA 0.501 4.532 4.120 -0.149 0.000 0.297 46 V C 0.416 176.039 176.094 -0.785 0.000 1.433 46 V CA 0.261 62.219 62.300 -0.569 0.000 1.052 46 V CB 0.621 32.285 31.823 -0.264 0.000 0.895 46 V HN 0.659 nan 8.190 nan 0.000 0.438 47 S N 0.047 115.106 115.700 -1.069 0.000 2.533 47 S HA 0.664 5.044 4.470 -0.149 0.000 0.271 47 S C -2.089 171.861 174.600 -1.084 0.000 1.143 47 S CA -0.583 57.088 58.200 -0.882 0.000 0.891 47 S CB 1.533 64.496 63.200 -0.396 0.000 1.105 47 S HN 0.472 nan 8.310 nan 0.000 0.468 48 W N 3.892 124.820 121.300 -0.620 0.000 2.656 48 W HA 0.543 5.198 4.660 -0.008 0.000 0.327 48 W C -1.607 174.511 176.519 -0.668 0.000 1.041 48 W CA -0.767 56.304 57.345 -0.456 0.000 1.229 48 W CB 1.337 30.668 29.460 -0.215 0.000 1.397 48 W HN 0.509 nan 8.180 nan 0.000 0.479 49 F N 1.745 121.871 119.950 0.294 0.000 2.507 49 F HA 0.146 4.600 4.527 -0.122 0.000 0.328 49 F C 0.278 176.229 175.800 0.252 0.000 1.136 49 F CA -0.791 57.343 58.000 0.223 0.000 0.930 49 F CB 1.442 40.526 39.000 0.141 0.000 1.166 49 F HN 0.077 nan 8.300 nan 0.000 0.436 50 D N 3.367 123.967 120.400 0.332 0.000 2.396 50 D HA 0.106 4.657 4.640 -0.149 0.000 0.225 50 D C 0.363 176.673 176.300 0.017 0.000 1.121 50 D CA -0.086 54.000 54.000 0.143 0.000 0.853 50 D CB 1.167 42.053 40.800 0.145 0.000 1.043 50 D HN 0.518 nan 8.370 nan 0.000 0.500 51 Q N 2.472 122.197 119.800 -0.125 0.000 2.403 51 Q HA 0.216 4.467 4.340 -0.149 0.000 0.203 51 Q C 1.178 177.101 176.000 -0.127 0.000 0.932 51 Q CA 0.243 55.995 55.803 -0.085 0.000 0.945 51 Q CB 0.421 29.121 28.738 -0.062 0.000 1.045 51 Q HN 0.792 nan 8.270 nan 0.000 0.511 52 G N 0.669 109.347 108.800 -0.204 0.000 2.725 52 G HA2 -0.220 3.651 3.960 -0.149 0.000 0.220 52 G HA3 -0.220 3.651 3.960 -0.149 0.000 0.220 52 G C -0.505 174.299 174.900 -0.161 0.000 1.357 52 G CA -0.376 44.636 45.100 -0.147 0.000 0.866 52 G HN 0.140 nan 8.290 nan 0.000 0.548 53 T N 1.811 116.308 114.554 -0.095 0.000 2.780 53 T HA 0.665 4.925 4.350 -0.149 0.000 0.294 53 T C 0.653 175.324 174.700 -0.048 0.000 0.949 53 T CA 0.239 62.295 62.100 -0.072 0.000 1.074 53 T CB 0.713 69.553 68.868 -0.046 0.000 0.910 53 T HN 0.698 nan 8.240 nan 0.000 0.501 54 R N 1.452 121.930 120.500 -0.037 0.000 2.795 54 R HA 0.378 4.629 4.340 -0.149 0.000 0.268 54 R C -1.451 174.855 176.300 0.010 0.000 1.041 54 R CA -1.152 54.942 56.100 -0.010 0.000 0.927 54 R CB 1.137 31.434 30.300 -0.004 0.000 1.235 54 R HN 0.447 nan 8.270 nan 0.000 0.463 55 D N 1.869 122.286 120.400 0.028 0.000 2.351 55 D HA 0.264 4.814 4.640 -0.149 0.000 0.251 55 D C -0.465 175.888 176.300 0.088 0.000 1.137 55 D CA 0.103 54.133 54.000 0.051 0.000 0.879 55 D CB 1.576 42.408 40.800 0.053 0.000 1.181 55 D HN 0.275 nan 8.370 nan 0.000 0.448 56 V N 0.341 120.334 119.914 0.132 0.000 2.656 56 V HA 0.646 4.676 4.120 -0.149 0.000 0.307 56 V C 0.079 176.391 176.094 0.362 0.000 1.051 56 V CA -1.062 61.372 62.300 0.223 0.000 0.893 56 V CB 1.500 33.474 31.823 0.251 0.000 0.999 56 V HN 0.455 nan 8.190 nan 0.000 0.426 57 I N 1.300 122.049 120.570 0.298 0.000 2.793 57 I HA 1.004 5.085 4.170 -0.149 0.000 0.313 57 I C 0.430 176.550 176.117 0.005 0.000 0.998 57 I CA -0.648 60.788 61.300 0.227 0.000 1.140 57 I CB 1.883 39.934 38.000 0.085 0.000 1.327 57 I HN 0.843 nan 8.210 nan 0.000 0.491 58 G N 4.088 112.579 108.800 -0.515 0.000 2.461 58 G HA2 0.638 4.508 3.960 -0.149 0.000 0.323 58 G HA3 0.638 4.508 3.960 -0.149 0.000 0.323 58 G C -1.003 173.529 174.900 -0.615 0.000 1.229 58 G CA -0.761 43.589 45.100 -1.251 0.000 0.941 58 G HN 0.584 nan 8.290 nan 0.000 0.477 59 L N 2.426 123.358 121.223 -0.485 0.000 2.301 59 L HA 0.407 4.658 4.340 -0.149 0.000 0.278 59 L C 0.343 177.064 176.870 -0.249 0.000 1.022 59 L CA -1.012 53.670 54.840 -0.264 0.000 0.854 59 L CB 1.331 43.298 42.059 -0.152 0.000 1.226 59 L HN 0.406 nan 8.230 nan 0.000 0.429 60 R N 3.895 124.269 120.500 -0.209 0.000 2.267 60 R HA 0.403 4.654 4.340 -0.149 0.000 0.319 60 R C -0.548 175.696 176.300 -0.094 0.000 1.067 60 R CA -0.102 55.910 56.100 -0.146 0.000 0.936 60 R CB 0.250 30.484 30.300 -0.109 0.000 1.006 60 R HN 0.350 nan 8.270 nan 0.000 0.452 61 I N 3.120 123.643 120.570 -0.079 0.000 2.577 61 I HA 0.371 4.451 4.170 -0.149 0.000 0.305 61 I C 0.453 176.544 176.117 -0.043 0.000 0.986 61 I CA -1.312 59.953 61.300 -0.058 0.000 1.189 61 I CB 1.127 39.091 38.000 -0.060 0.000 1.355 61 I HN 0.777 nan 8.210 nan 0.000 0.476 62 A N 3.244 126.042 122.820 -0.036 0.000 2.567 62 A HA 0.420 4.651 4.320 -0.149 0.000 0.240 62 A C 1.165 178.731 177.584 -0.030 0.000 1.053 62 A CA 0.941 52.962 52.037 -0.028 0.000 0.755 62 A CB -0.502 18.484 19.000 -0.023 0.000 0.978 62 A HN 1.377 nan 8.150 nan 0.000 0.507 63 G N 0.896 109.681 108.800 -0.025 0.000 2.352 63 G HA2 0.234 4.105 3.960 -0.149 0.000 0.204 63 G HA3 0.234 4.105 3.960 -0.149 0.000 0.204 63 G C 1.474 176.362 174.900 -0.020 0.000 1.004 63 G CA 0.882 45.968 45.100 -0.024 0.000 0.648 63 G HN 2.709 nan 8.290 nan 0.000 0.491 64 G N -0.369 108.418 108.800 -0.021 0.000 2.284 64 G HA2 0.324 4.195 3.960 -0.149 0.000 0.201 64 G HA3 0.324 4.195 3.960 -0.149 0.000 0.201 64 G C 0.932 175.824 174.900 -0.014 0.000 0.998 64 G CA 1.140 46.232 45.100 -0.014 0.000 0.651 64 G HN 2.233 nan 8.290 nan 0.000 0.489 65 A N -0.003 122.804 122.820 -0.023 0.000 2.406 65 A HA 0.707 4.937 4.320 -0.149 0.000 0.243 65 A C 0.094 177.652 177.584 -0.044 0.000 1.082 65 A CA 0.899 52.923 52.037 -0.021 0.000 0.786 65 A CB 0.536 19.520 19.000 -0.027 0.000 1.029 65 A HN 1.489 nan 8.150 nan 0.000 0.495 66 I N 1.147 121.693 120.570 -0.040 0.000 2.571 66 I HA 0.470 4.551 4.170 -0.149 0.000 0.289 66 I C -1.599 174.430 176.117 -0.147 0.000 1.115 66 I CA -0.861 60.356 61.300 -0.137 0.000 1.045 66 I CB 1.641 39.548 38.000 -0.154 0.000 1.238 66 I HN 0.655 nan 8.210 nan 0.000 0.424 67 L N 8.002 129.087 121.223 -0.230 0.000 2.282 67 L HA 0.565 4.815 4.340 -0.149 0.000 0.288 67 L C -1.830 174.885 176.870 -0.258 0.000 1.033 67 L CA 0.135 54.896 54.840 -0.133 0.000 0.807 67 L CB 1.055 43.075 42.059 -0.065 0.000 1.209 67 L HN 0.567 nan 8.230 nan 0.000 0.423 68 W N 5.837 127.150 121.300 0.023 0.000 2.318 68 W HA 0.779 5.349 4.660 -0.149 0.000 0.315 68 W C -0.145 176.381 176.519 0.011 0.000 1.033 68 W CA -0.278 57.082 57.345 0.025 0.000 1.275 68 W CB 1.681 31.161 29.460 0.033 0.000 1.250 68 W HN 0.793 nan 8.180 nan 0.000 0.421 69 A N 1.504 124.446 122.820 0.202 0.000 2.569 69 A HA 0.798 5.029 4.320 -0.149 0.000 0.290 69 A C -0.027 177.646 177.584 0.148 0.000 1.136 69 A CA -0.819 51.283 52.037 0.109 0.000 0.710 69 A CB 0.644 19.647 19.000 0.005 0.000 1.303 69 A HN 0.409 nan 8.150 nan 0.000 0.413 70 T N -0.220 114.419 114.554 0.141 0.000 2.856 70 T HA 0.358 4.619 4.350 -0.149 0.000 0.306 70 T C -1.493 173.293 174.700 0.144 0.000 1.062 70 T CA -0.525 61.658 62.100 0.138 0.000 1.083 70 T CB 0.494 69.438 68.868 0.127 0.000 0.984 70 T HN 0.428 nan 8.240 nan 0.000 0.542 71 P HA -0.082 nan 4.420 nan 0.000 0.222 71 P C 0.713 178.068 177.300 0.093 0.000 1.147 71 P CA 1.057 64.214 63.100 0.094 0.000 0.790 71 P CB 0.023 31.765 31.700 0.070 0.000 0.780 72 D N -2.235 118.220 120.400 0.093 0.000 2.349 72 D HA -0.066 4.485 4.640 -0.149 0.000 0.214 72 D C 0.412 176.754 176.300 0.070 0.000 1.063 72 D CA -0.298 53.739 54.000 0.062 0.000 0.847 72 D CB -1.413 39.403 40.800 0.027 0.000 0.933 72 D HN 0.198 nan 8.370 nan 0.000 0.513 73 H N 1.254 120.360 119.070 0.061 0.000 2.803 73 H HA 0.223 4.689 4.556 -0.150 0.000 0.330 73 H C -0.075 175.324 175.328 0.118 0.000 1.057 73 H CA 0.082 56.182 56.048 0.087 0.000 1.458 73 H CB 0.665 30.497 29.762 0.117 0.000 1.470 73 H HN -0.192 nan 8.280 nan 0.000 0.560 74 K N 3.805 124.124 120.400 -0.135 0.000 2.249 74 K HA 0.350 4.581 4.320 -0.149 0.000 0.280 74 K C -0.945 175.915 176.600 0.433 0.000 1.033 74 K CA -0.622 55.754 56.287 0.148 0.000 0.946 74 K CB 1.455 33.991 32.500 0.060 0.000 1.005 74 K HN 0.243 nan 8.250 nan 0.000 0.469 75 V N 3.476 123.644 119.914 0.423 0.000 2.735 75 V HA 0.224 4.254 4.120 -0.149 0.000 0.310 75 V C -0.744 175.337 176.094 -0.022 0.000 1.061 75 V CA -1.153 61.317 62.300 0.283 0.000 0.913 75 V CB 1.726 33.637 31.823 0.148 0.000 1.005 75 V HN 0.553 nan 8.190 nan 0.000 0.428 76 L N 4.979 125.898 121.223 -0.508 0.000 2.313 76 L HA 0.646 4.897 4.340 -0.149 0.000 0.282 76 L C 0.453 177.109 176.870 -0.356 0.000 1.092 76 L CA 0.967 55.223 54.840 -0.972 0.000 0.831 76 L CB 0.795 42.161 42.059 -1.156 0.000 1.159 76 L HN 1.020 nan 8.230 nan 0.000 0.442 77 T N 0.309 114.724 114.554 -0.233 0.000 2.883 77 T HA 0.397 4.657 4.350 -0.149 0.000 0.284 77 T C 0.778 175.428 174.700 -0.083 0.000 1.041 77 T CA -0.036 62.030 62.100 -0.056 0.000 1.007 77 T CB 0.933 69.779 68.868 -0.036 0.000 1.220 77 T HN 0.700 nan 8.240 nan 0.000 0.552 78 E N -0.341 119.702 120.200 -0.263 0.000 2.333 78 E HA -0.152 4.108 4.350 -0.149 0.000 0.198 78 E C 0.062 176.297 176.600 -0.608 0.000 1.007 78 E CA 1.159 57.171 56.400 -0.647 0.000 0.845 78 E CB -0.504 28.676 29.700 -0.867 0.000 0.766 78 E HN 0.708 nan 8.360 nan 0.000 0.507 79 Y N 0.655 120.902 120.300 -0.089 0.000 2.681 79 Y HA 0.433 4.893 4.550 -0.149 0.000 0.267 79 Y C 1.009 176.885 175.900 -0.041 0.000 1.166 79 Y CA -0.112 57.952 58.100 -0.061 0.000 1.209 79 Y CB 0.959 39.397 38.460 -0.036 0.000 1.161 79 Y HN 0.239 nan 8.280 nan 0.000 0.534 80 G N -0.733 108.069 108.800 0.004 0.000 2.582 80 G HA2 -0.231 3.640 3.960 -0.149 0.000 0.222 80 G HA3 -0.231 3.640 3.960 -0.149 0.000 0.222 80 G C -0.963 173.886 174.900 -0.084 0.000 1.311 80 G CA -1.234 43.848 45.100 -0.030 0.000 0.915 80 G HN 0.171 nan 8.290 nan 0.000 0.528 81 W N 1.123 122.471 121.300 0.081 0.000 2.253 81 W HA 0.675 5.246 4.660 -0.149 0.000 0.322 81 W C 1.186 177.737 176.519 0.054 0.000 1.342 81 W CA 0.068 57.453 57.345 0.068 0.000 1.218 81 W CB 0.641 30.133 29.460 0.053 0.000 1.205 81 W HN 0.568 nan 8.180 nan 0.000 0.551 82 R N 2.171 122.831 120.500 0.267 0.000 2.668 82 R HA 0.593 4.844 4.340 -0.149 0.000 0.272 82 R C -0.691 175.702 176.300 0.156 0.000 1.019 82 R CA -1.264 54.940 56.100 0.172 0.000 0.894 82 R CB 1.654 32.029 30.300 0.125 0.000 1.228 82 R HN 0.519 nan 8.270 nan 0.000 0.460 83 A N 1.351 124.236 122.820 0.109 0.000 2.511 83 A HA 0.361 4.591 4.320 -0.149 0.000 0.242 83 A C 1.323 178.967 177.584 0.099 0.000 1.069 83 A CA 0.575 52.668 52.037 0.094 0.000 0.763 83 A CB 0.406 19.442 19.000 0.059 0.000 1.001 83 A HN 0.951 nan 8.150 nan 0.000 0.498 84 A N 2.986 125.878 122.820 0.120 0.000 1.948 84 A HA -0.031 4.199 4.320 -0.149 0.000 0.220 84 A C 2.188 179.812 177.584 0.066 0.000 1.177 84 A CA 2.302 54.398 52.037 0.099 0.000 0.636 84 A CB -1.124 17.948 19.000 0.120 0.000 0.815 84 A HN 1.517 nan 8.150 nan 0.000 0.449 85 G N -0.806 108.035 108.800 0.068 0.000 2.535 85 G HA2 -0.099 3.772 3.960 -0.149 0.000 0.218 85 G HA3 -0.099 3.772 3.960 -0.149 0.000 0.218 85 G C 1.227 176.152 174.900 0.042 0.000 1.122 85 G CA 0.867 45.997 45.100 0.051 0.000 0.769 85 G HN 0.728 nan 8.290 nan 0.000 0.549 86 E N -0.459 119.769 120.200 0.047 0.000 2.452 86 E HA 0.188 4.449 4.350 -0.149 0.000 0.197 86 E C 0.449 177.074 176.600 0.042 0.000 1.022 86 E CA -0.376 56.048 56.400 0.041 0.000 0.890 86 E CB 0.293 30.020 29.700 0.045 0.000 0.918 86 E HN 0.333 nan 8.360 nan 0.000 0.496 87 L N 2.178 123.427 121.223 0.044 0.000 2.426 87 L HA 0.243 4.493 4.340 -0.149 0.000 0.271 87 L C 0.607 177.492 176.870 0.024 0.000 1.169 87 L CA -0.119 54.744 54.840 0.040 0.000 0.836 87 L CB 0.283 42.363 42.059 0.036 0.000 1.112 87 L HN -0.049 nan 8.230 nan 0.000 0.465 88 R N 1.409 121.924 120.500 0.025 0.000 2.888 88 R HA 0.341 4.592 4.340 -0.149 0.000 0.264 88 R C -0.805 175.501 176.300 0.011 0.000 1.045 88 R CA -1.220 54.889 56.100 0.015 0.000 0.962 88 R CB 1.455 31.767 30.300 0.019 0.000 1.210 88 R HN 0.454 nan 8.270 nan 0.000 0.479 89 K N 0.390 120.792 120.400 0.003 0.000 2.511 89 K HA 0.006 4.237 4.320 -0.149 0.000 0.280 89 K C 0.709 177.314 176.600 0.009 0.000 1.008 89 K CA 1.776 58.062 56.287 -0.001 0.000 1.050 89 K CB 0.006 32.505 32.500 -0.002 0.000 0.889 89 K HN 0.756 nan 8.250 nan 0.000 0.484 90 G N 3.295 112.099 108.800 0.007 0.000 2.308 90 G HA2 -0.209 3.662 3.960 -0.149 0.000 0.221 90 G HA3 -0.209 3.662 3.960 -0.149 0.000 0.221 90 G C -0.376 174.537 174.900 0.022 0.000 1.032 90 G CA 0.071 45.180 45.100 0.015 0.000 0.623 90 G HN 0.720 nan 8.290 nan 0.000 0.506 91 D N 1.605 122.024 120.400 0.031 0.000 2.414 91 D HA 0.429 4.979 4.640 -0.149 0.000 0.242 91 D C 0.897 177.198 176.300 0.000 0.000 1.129 91 D CA 0.313 54.335 54.000 0.037 0.000 0.885 91 D CB 0.530 41.365 40.800 0.058 0.000 1.198 91 D HN 0.429 nan 8.370 nan 0.000 0.437 92 R N 0.780 121.260 120.500 -0.034 0.000 2.346 92 R HA 0.467 4.717 4.340 -0.149 0.000 0.311 92 R C -0.229 176.098 176.300 0.045 0.000 0.983 92 R CA -0.903 55.195 56.100 -0.004 0.000 0.880 92 R CB 1.534 31.827 30.300 -0.012 0.000 1.100 92 R HN 0.264 nan 8.270 nan 0.000 0.453 93 V N -0.552 119.382 119.914 0.033 0.000 2.881 93 V HA 0.788 4.819 4.120 -0.149 0.000 0.316 93 V C 0.160 176.141 176.094 -0.189 0.000 1.070 93 V CA -1.208 61.079 62.300 -0.022 0.000 0.976 93 V CB 1.732 33.520 31.823 -0.060 0.000 1.038 93 V HN 0.834 nan 8.190 nan 0.000 0.446 94 A N 3.130 125.710 122.820 -0.401 0.000 2.409 94 A HA 0.673 4.904 4.320 -0.149 0.000 0.267 94 A C 0.053 177.368 177.584 -0.448 0.000 1.127 94 A CA 0.211 51.735 52.037 -0.856 0.000 0.795 94 A CB 0.048 18.606 19.000 -0.737 0.000 1.061 94 A HN 2.209 nan 8.150 nan 0.000 0.502 95 V N 1.135 120.797 119.914 -0.420 0.000 2.789 95 V HA 0.742 4.772 4.120 -0.149 0.000 0.311 95 V C -0.254 175.723 176.094 -0.195 0.000 1.073 95 V CA -1.110 61.053 62.300 -0.229 0.000 0.921 95 V CB 1.649 33.373 31.823 -0.164 0.000 1.009 95 V HN 0.985 nan 8.190 nan 0.000 0.426 96 R N 2.506 122.926 120.500 -0.134 0.000 2.221 96 R HA 0.355 4.605 4.340 -0.149 0.000 0.327 96 R C -0.377 175.852 176.300 -0.119 0.000 1.033 96 R CA -0.325 55.707 56.100 -0.113 0.000 0.887 96 R CB 0.905 31.162 30.300 -0.072 0.000 1.057 96 R HN 1.017 nan 8.270 nan 0.000 0.455 97 D N 3.017 123.349 120.400 -0.113 0.000 2.434 97 D HA -0.080 4.471 4.640 -0.149 0.000 0.252 97 D C 1.176 177.383 176.300 -0.155 0.000 1.185 97 D CA 0.121 54.053 54.000 -0.114 0.000 0.886 97 D CB 1.330 42.077 40.800 -0.089 0.000 1.148 97 D HN 0.344 nan 8.370 nan 0.000 0.483 98 V N 3.366 123.177 119.914 -0.172 0.000 2.759 98 V HA -0.152 3.878 4.120 -0.149 0.000 0.256 98 V C 1.714 177.673 176.094 -0.225 0.000 1.080 98 V CA 2.009 64.157 62.300 -0.253 0.000 1.101 98 V CB -0.240 31.460 31.823 -0.205 0.000 0.698 98 V HN 0.631 nan 8.190 nan 0.000 0.477 99 E N 0.263 120.377 120.200 -0.143 0.000 2.099 99 E HA -0.081 4.179 4.350 -0.149 0.000 0.191 99 E C 2.086 178.635 176.600 -0.086 0.000 0.962 99 E CA 1.645 57.983 56.400 -0.103 0.000 0.826 99 E CB -0.116 29.541 29.700 -0.072 0.000 0.788 99 E HN 0.673 nan 8.360 nan 0.000 0.461 100 T N -3.886 110.621 114.554 -0.079 0.000 3.001 100 T HA 0.329 4.590 4.350 -0.149 0.000 0.251 100 T C 1.510 176.177 174.700 -0.055 0.000 1.040 100 T CA 0.506 62.572 62.100 -0.056 0.000 0.985 100 T CB 0.405 69.246 68.868 -0.044 0.000 1.011 100 T HN 0.343 nan 8.240 nan 0.000 0.509 101 G N 1.380 110.132 108.800 -0.081 0.000 2.184 101 G HA2 -0.257 3.613 3.960 -0.149 0.000 0.264 101 G HA3 -0.257 3.613 3.960 -0.149 0.000 0.264 101 G C -0.072 174.795 174.900 -0.055 0.000 0.975 101 G CA 0.411 45.473 45.100 -0.063 0.000 0.642 101 G HN 0.674 nan 8.290 nan 0.000 0.536 405 R N 2.328 122.725 120.500 -0.171 0.000 2.885 405 R HA 0.714 4.964 4.340 -0.149 0.000 0.260 405 R C -1.992 174.148 176.300 -0.268 0.000 1.107 405 R CA -0.899 55.151 56.100 -0.083 0.000 0.978 405 R CB 1.449 31.722 30.300 -0.045 0.000 1.227 405 R HN 0.366 nan 8.270 nan 0.000 0.473 406 Y N -0.243 120.009 120.300 -0.080 0.000 2.361 406 Y HA 0.514 4.976 4.550 -0.148 0.000 0.337 406 Y C -0.681 175.170 175.900 -0.082 0.000 0.965 406 Y CA -0.581 57.462 58.100 -0.095 0.000 1.091 406 Y CB 3.010 41.397 38.460 -0.122 0.000 1.182 406 Y HN 0.590 nan 8.280 nan 0.000 0.450 407 S N 2.127 117.834 115.700 0.011 0.000 2.536 407 S HA 0.575 4.956 4.470 -0.149 0.000 0.298 407 S C -0.589 174.008 174.600 -0.006 0.000 1.083 407 S CA -0.978 57.218 58.200 -0.007 0.000 0.995 407 S CB 1.633 64.809 63.200 -0.040 0.000 1.058 407 S HN 0.546 nan 8.310 nan 0.000 0.488 408 V N 0.952 120.861 119.914 -0.009 0.000 2.775 408 V HA 0.523 4.554 4.120 -0.149 0.000 0.299 408 V C -0.090 175.992 176.094 -0.020 0.000 1.062 408 V CA -0.513 61.780 62.300 -0.011 0.000 1.063 408 V CB 0.042 31.860 31.823 -0.009 0.000 0.994 408 V HN 0.782 nan 8.190 nan 0.000 0.483 409 I N 4.216 124.775 120.570 -0.020 0.000 2.416 409 I HA 0.338 4.419 4.170 -0.149 0.000 0.288 409 I C 1.508 177.608 176.117 -0.027 0.000 1.051 409 I CA 0.014 61.296 61.300 -0.031 0.000 1.375 409 I CB 0.910 38.893 38.000 -0.028 0.000 1.407 409 I HN 0.812 nan 8.210 nan 0.000 0.516 410 R N 4.439 124.918 120.500 -0.035 0.000 2.100 410 R HA 0.113 4.364 4.340 -0.149 0.000 0.220 410 R C 0.352 176.635 176.300 -0.028 0.000 1.091 410 R CA 0.842 56.925 56.100 -0.027 0.000 0.986 410 R CB 0.470 30.753 30.300 -0.028 0.000 0.888 410 R HN 0.759 nan 8.270 nan 0.000 0.444 411 E N -0.632 119.541 120.200 -0.044 0.000 2.375 411 E HA 0.187 4.448 4.350 -0.149 0.000 0.280 411 E C -1.846 174.711 176.600 -0.071 0.000 0.972 411 E CA -0.677 55.696 56.400 -0.044 0.000 0.782 411 E CB 2.251 31.930 29.700 -0.035 0.000 1.229 411 E HN -0.097 nan 8.360 nan 0.000 0.439 412 V N 4.486 124.367 119.914 -0.056 0.000 2.347 412 V HA 0.321 4.352 4.120 -0.149 0.000 0.280 412 V C -0.126 175.931 176.094 -0.061 0.000 1.021 412 V CA -0.766 61.490 62.300 -0.073 0.000 0.847 412 V CB 1.033 32.834 31.823 -0.037 0.000 0.990 412 V HN 0.577 nan 8.190 nan 0.000 0.444 413 L N 6.622 127.777 121.223 -0.113 0.000 2.399 413 L HA 0.551 4.801 4.340 -0.149 0.000 0.265 413 L C -2.033 174.870 176.870 0.056 0.000 1.089 413 L CA -1.845 52.977 54.840 -0.031 0.000 0.802 413 L CB 0.865 42.886 42.059 -0.063 0.000 1.180 413 L HN 0.394 nan 8.230 nan 0.000 0.454 414 P HA 0.118 nan 4.420 nan 0.000 0.272 414 P C -0.321 177.111 177.300 0.219 0.000 1.240 414 P CA -0.339 62.841 63.100 0.133 0.000 0.791 414 P CB 0.274 32.039 31.700 0.109 0.000 0.978 415 T N -0.822 113.832 114.554 0.166 0.000 2.856 415 T HA 0.423 4.683 4.350 -0.149 0.000 0.306 415 T C 0.100 174.881 174.700 0.135 0.000 1.062 415 T CA -0.502 61.706 62.100 0.180 0.000 1.083 415 T CB 0.301 69.236 68.868 0.111 0.000 0.984 415 T HN 0.649 nan 8.240 nan 0.000 0.542 416 R N 0.359 120.914 120.500 0.092 0.000 2.707 416 R HA 0.543 4.794 4.340 -0.149 0.000 0.272 416 R C -0.974 175.302 176.300 -0.040 0.000 1.011 416 R CA -1.275 54.809 56.100 -0.027 0.000 0.893 416 R CB 1.398 31.587 30.300 -0.185 0.000 1.233 416 R HN 0.435 nan 8.270 nan 0.000 0.464 417 R N 0.909 121.378 120.500 -0.052 0.000 2.390 417 R HA 0.667 4.918 4.340 -0.149 0.000 0.291 417 R C -0.702 175.559 176.300 -0.067 0.000 1.070 417 R CA -0.054 56.020 56.100 -0.042 0.000 1.014 417 R CB 1.610 31.891 30.300 -0.032 0.000 1.007 417 R HN 0.824 nan 8.270 nan 0.000 0.466 418 A N 2.874 125.665 122.820 -0.048 0.000 2.597 418 A HA 0.361 4.592 4.320 -0.149 0.000 0.292 418 A C -0.779 176.783 177.584 -0.037 0.000 1.057 418 A CA -0.842 51.169 52.037 -0.043 0.000 0.674 418 A CB 1.179 20.142 19.000 -0.062 0.000 1.278 418 A HN 0.614 nan 8.150 nan 0.000 0.416 419 R N 0.597 121.084 120.500 -0.021 0.000 2.590 419 R HA 0.446 4.696 4.340 -0.149 0.000 0.274 419 R C 0.028 176.198 176.300 -0.217 0.000 1.061 419 R CA 0.945 56.967 56.100 -0.131 0.000 1.081 419 R CB 0.528 30.808 30.300 -0.032 0.000 0.984 419 R HN 0.892 nan 8.270 nan 0.000 0.448 420 T N -0.460 113.790 114.554 -0.507 0.000 2.907 420 T HA 0.713 4.974 4.350 -0.149 0.000 0.292 420 T C -0.561 173.679 174.700 -0.765 0.000 1.043 420 T CA -0.759 61.121 62.100 -0.367 0.000 1.003 420 T CB 1.199 70.001 68.868 -0.110 0.000 1.084 420 T HN 0.325 nan 8.240 nan 0.000 0.483 421 F N -0.227 119.784 119.950 0.102 0.000 2.650 421 F HA 0.801 5.224 4.527 -0.174 0.000 0.320 421 F C -0.328 175.576 175.800 0.174 0.000 1.091 421 F CA -1.026 57.061 58.000 0.145 0.000 0.962 421 F CB 2.058 41.141 39.000 0.138 0.000 1.363 421 F HN 0.707 nan 8.300 nan 0.000 0.482 422 D N 0.224 120.895 120.400 0.452 0.000 2.661 422 D HA 0.761 5.312 4.640 -0.149 0.000 0.228 422 D C -1.631 174.945 176.300 0.459 0.000 1.210 422 D CA -0.214 54.024 54.000 0.397 0.000 0.826 422 D CB 2.085 43.062 40.800 0.294 0.000 1.542 422 D HN 0.462 nan 8.370 nan 0.000 0.447 423 L N 1.118 122.537 121.223 0.328 0.000 2.393 423 L HA 0.513 4.763 4.340 -0.149 0.000 0.260 423 L C -0.616 176.343 176.870 0.149 0.000 1.002 423 L CA -0.938 53.998 54.840 0.160 0.000 0.818 423 L CB 2.295 44.363 42.059 0.014 0.000 1.369 423 L HN 0.382 nan 8.230 nan 0.000 0.412 424 E N 1.527 121.740 120.200 0.021 0.000 2.092 424 E HA 0.424 4.685 4.350 -0.149 0.000 0.271 424 E C -1.572 174.964 176.600 -0.108 0.000 0.919 424 E CA -0.569 55.870 56.400 0.066 0.000 0.760 424 E CB 1.715 31.492 29.700 0.128 0.000 1.106 424 E HN 0.302 nan 8.360 nan 0.000 0.408 425 V N 4.898 124.753 119.914 -0.099 0.000 2.383 425 V HA 0.103 4.134 4.120 -0.149 0.000 0.275 425 V C 0.341 176.212 176.094 -0.371 0.000 1.036 425 V CA -0.601 61.573 62.300 -0.209 0.000 0.889 425 V CB 1.249 32.976 31.823 -0.160 0.000 0.985 425 V HN 0.765 nan 8.190 nan 0.000 0.459 426 E N 4.325 124.347 120.200 -0.296 0.000 2.529 426 E HA -0.076 4.185 4.350 -0.149 0.000 0.259 426 E C 1.116 177.489 176.600 -0.379 0.000 0.966 426 E CA 1.138 57.359 56.400 -0.299 0.000 0.937 426 E CB 0.211 29.805 29.700 -0.176 0.000 0.923 426 E HN 0.856 nan 8.360 nan 0.000 0.468 427 E N 2.015 121.960 120.200 -0.426 0.000 4.609 427 E HA -0.346 3.915 4.350 -0.149 0.000 0.178 427 E C 0.811 177.218 176.600 -0.323 0.000 1.274 427 E CA 2.099 58.325 56.400 -0.289 0.000 2.344 427 E CB -1.235 28.377 29.700 -0.147 0.000 1.833 427 E HN 0.719 nan 8.360 nan 0.000 0.404 428 L N 0.385 121.415 121.223 -0.321 0.000 2.446 428 L HA 0.093 4.343 4.340 -0.149 0.000 0.219 428 L C 0.519 177.303 176.870 -0.144 0.000 1.116 428 L CA 0.685 55.438 54.840 -0.145 0.000 0.844 428 L CB -0.151 41.884 42.059 -0.040 0.000 0.970 428 L HN 0.305 nan 8.230 nan 0.000 0.457 429 H N 1.226 120.216 119.070 -0.134 0.000 2.626 429 H HA -0.144 4.321 4.556 -0.151 0.000 0.317 429 H C 0.216 175.302 175.328 -0.402 0.000 1.140 429 H CA 1.066 56.956 56.048 -0.264 0.000 1.134 429 H CB -1.988 27.595 29.762 -0.298 0.000 1.486 429 H HN 0.499 nan 8.280 nan 0.000 0.417 430 T N -1.939 112.534 114.554 -0.136 0.000 2.843 430 T HA 0.795 5.055 4.350 -0.149 0.000 0.302 430 T C -0.011 174.718 174.700 0.048 0.000 1.232 430 T CA -0.605 61.477 62.100 -0.031 0.000 1.009 430 T CB 3.326 72.272 68.868 0.129 0.000 1.254 430 T HN 0.459 nan 8.240 nan 0.000 0.504 431 L N -1.781 119.517 121.223 0.124 0.000 2.838 431 L HA 0.893 5.144 4.340 -0.149 0.000 0.266 431 L C -1.849 175.107 176.870 0.144 0.000 1.040 431 L CA -1.499 53.411 54.840 0.116 0.000 0.906 431 L CB 1.433 43.547 42.059 0.091 0.000 1.501 431 L HN 0.539 nan 8.230 nan 0.000 0.407 432 V N 1.545 121.536 119.914 0.128 0.000 2.350 432 V HA 0.767 4.797 4.120 -0.149 0.000 0.276 432 V C 0.388 176.555 176.094 0.122 0.000 1.028 432 V CA 0.135 62.506 62.300 0.117 0.000 0.860 432 V CB 1.048 32.941 31.823 0.117 0.000 0.990 432 V HN 0.862 nan 8.190 nan 0.000 0.453 433 A N 4.003 126.886 122.820 0.105 0.000 2.319 433 A HA 0.738 4.968 4.320 -0.149 0.000 0.310 433 A C 0.468 178.094 177.584 0.070 0.000 1.152 433 A CA -0.394 51.701 52.037 0.097 0.000 0.783 433 A CB 0.644 19.701 19.000 0.096 0.000 1.184 433 A HN 0.797 nan 8.150 nan 0.000 0.474 434 E N 1.245 121.488 120.200 0.071 0.000 2.539 434 E HA -0.277 3.984 4.350 -0.149 0.000 0.253 434 E C 1.096 177.705 176.600 0.015 0.000 1.145 434 E CA 1.965 58.393 56.400 0.046 0.000 0.738 434 E CB -1.671 28.056 29.700 0.046 0.000 1.308 434 E HN 2.248 nan 8.360 nan 0.000 0.409 435 G N -2.030 106.780 108.800 0.016 0.000 2.205 435 G HA2 -0.373 3.498 3.960 -0.149 0.000 0.261 435 G HA3 -0.373 3.498 3.960 -0.149 0.000 0.261 435 G C 0.407 175.287 174.900 -0.034 0.000 0.980 435 G CA 0.323 45.410 45.100 -0.022 0.000 0.632 435 G HN 0.375 nan 8.290 nan 0.000 0.533 436 V N 1.316 121.223 119.914 -0.011 0.000 2.481 436 V HA 0.553 4.584 4.120 -0.149 0.000 0.286 436 V C 0.948 177.054 176.094 0.018 0.000 1.042 436 V CA -0.793 61.493 62.300 -0.024 0.000 0.928 436 V CB 1.902 33.718 31.823 -0.011 0.000 0.986 436 V HN 0.239 nan 8.190 nan 0.000 0.462 437 V N 6.254 126.155 119.914 -0.022 0.000 2.439 437 V HA 0.345 4.376 4.120 -0.149 0.000 0.271 437 V C 0.201 176.390 176.094 0.158 0.000 1.040 437 V CA 0.166 62.493 62.300 0.045 0.000 1.002 437 V CB 0.935 32.725 31.823 -0.055 0.000 1.000 437 V HN 0.764 nan 8.190 nan 0.000 0.477 438 V N 2.167 122.281 119.914 0.332 0.000 3.141 438 V HA 0.602 4.633 4.120 -0.149 0.000 0.312 438 V C -0.181 176.252 176.094 0.565 0.000 1.157 438 V CA -1.005 61.615 62.300 0.534 0.000 1.041 438 V CB 1.972 34.076 31.823 0.470 0.000 1.071 438 V HN 0.801 nan 8.190 nan 0.000 0.441 439 H N 2.262 121.536 119.070 0.341 0.000 2.615 439 H HA 0.332 4.798 4.556 -0.150 0.000 0.363 439 H C 0.407 175.803 175.328 0.112 0.000 1.148 439 H CA 0.619 56.639 56.048 -0.046 0.000 1.401 439 H CB 1.243 30.788 29.762 -0.361 0.000 1.461 439 H HN 1.041 nan 8.280 nan 0.000 0.588 440 N N 0.000 118.522 118.700 -0.296 0.000 1.763 440 N HA 0.000 4.651 4.740 -0.149 0.000 0.220 440 N CA 0.000 53.060 53.050 0.016 0.000 0.885 440 N CB 0.000 38.454 38.487 -0.054 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667