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 3ks6_1_C DATA FIRST_RESID 2 DATA SEQUENCE TRIASHRGGT LEFGDSTPHG FTATAAXALE EVEFDLHPTA DGAIVVHHDP DATA SEQUENCE TLDATTDXTG AIVDXTLAKV KTATIRYGAG SHPXTLEELC ALYVDSHVNF DATA SEQUENCE RCEIKPGVDG LPYEGFVALV IAGLERHSXL ERTTFSSFLL ASXDELWKAT DATA SEQUENCE TRPRLWLVSP SVLQQLGPGA VIETAIAHSI HEIGVHIDTA DAGLXAQVQA DATA SEQUENCE AGLDFGCWAA HTPSQITKAL DLGVKVFTTD RPTLAIALRT EHRXEAS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.151 62.100 0.084 0.000 1.349 2 T CB 0.000 68.953 68.868 0.141 0.000 0.612 3 R N 1.851 122.342 120.500 -0.014 0.000 2.531 3 R HA 0.689 5.029 4.340 -0.000 0.000 0.273 3 R C -0.205 175.915 176.300 -0.299 0.000 1.070 3 R CA -0.550 55.496 56.100 -0.089 0.000 1.112 3 R CB 0.874 31.141 30.300 -0.054 0.000 1.049 3 R HN 0.493 nan 8.270 nan 0.000 0.508 4 I N 1.341 121.720 120.570 -0.319 0.000 2.406 4 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 4 I C -0.398 175.548 176.117 -0.285 0.000 0.999 4 I CA -0.603 60.374 61.300 -0.538 0.000 1.124 4 I CB 2.023 39.812 38.000 -0.352 0.000 1.289 4 I HN 0.603 nan 8.210 nan 0.000 0.441 5 A N 4.334 126.985 122.820 -0.283 0.000 2.304 5 A HA 0.521 4.841 4.320 -0.000 0.000 0.314 5 A C -0.197 177.395 177.584 0.013 0.000 1.187 5 A CA -0.478 51.511 52.037 -0.080 0.000 0.810 5 A CB 1.351 20.322 19.000 -0.047 0.000 1.183 5 A HN 0.612 nan 8.150 nan 0.000 0.487 6 S N 2.208 117.957 115.700 0.082 0.000 2.430 6 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 6 S C 0.213 174.929 174.600 0.194 0.000 1.186 6 S CA -0.270 58.014 58.200 0.140 0.000 1.060 6 S CB -0.411 62.881 63.200 0.154 0.000 0.966 6 S HN 0.712 nan 8.310 nan 0.000 0.501 7 H N 5.233 124.360 119.070 0.095 0.000 3.017 7 H HA 0.140 4.696 4.556 -0.000 0.000 0.276 7 H C 0.485 175.843 175.328 0.051 0.000 1.062 7 H CA 0.136 56.241 56.048 0.094 0.000 1.486 7 H CB -0.024 29.826 29.762 0.147 0.000 1.507 7 H HN 0.876 nan 8.280 nan 0.000 0.508 8 R N 3.222 123.634 120.500 -0.146 0.000 3.641 8 R HA -0.217 4.123 4.340 -0.000 0.000 0.286 8 R C 1.040 177.124 176.300 -0.361 0.000 1.153 8 R CA 0.624 56.624 56.100 -0.167 0.000 0.775 8 R CB -1.959 28.125 30.300 -0.359 0.000 1.215 8 R HN 1.078 nan 8.270 nan 0.000 0.474 9 G N -1.553 107.123 108.800 -0.206 0.000 2.179 9 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.260 9 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.260 9 G C 0.626 175.498 174.900 -0.046 0.000 0.977 9 G CA 0.427 45.326 45.100 -0.335 0.000 0.641 9 G HN 1.561 nan 8.290 nan 0.000 0.533 10 G N -1.558 107.248 108.800 0.009 0.000 3.030 10 G HA2 0.172 4.132 3.960 -0.000 0.000 0.233 10 G HA3 0.172 4.132 3.960 -0.000 0.000 0.233 10 G C 0.762 175.644 174.900 -0.030 0.000 1.091 10 G CA 0.834 45.981 45.100 0.079 0.000 1.113 10 G HN 1.289 nan 8.290 nan 0.000 0.556 11 T N 0.820 115.319 114.554 -0.091 0.000 2.653 11 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 11 T C 2.464 177.061 174.700 -0.173 0.000 1.035 11 T CA 1.658 63.676 62.100 -0.136 0.000 1.154 11 T CB -0.072 68.701 68.868 -0.158 0.000 0.862 11 T HN 0.433 nan 8.240 nan 0.000 0.441 12 L N 0.272 121.375 121.223 -0.200 0.000 2.610 12 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 12 L C 2.342 179.029 176.870 -0.305 0.000 1.149 12 L CA 0.811 55.512 54.840 -0.231 0.000 0.872 12 L CB -0.271 41.671 42.059 -0.194 0.000 0.992 12 L HN 0.359 nan 8.230 nan 0.000 0.447 13 E N -0.963 118.975 120.200 -0.437 0.000 2.206 13 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 13 E C 0.739 176.819 176.600 -0.867 0.000 0.935 13 E CA 0.591 56.510 56.400 -0.802 0.000 0.875 13 E CB 0.362 29.268 29.700 -1.324 0.000 0.841 13 E HN 0.330 nan 8.360 nan 0.000 0.477 14 F N -0.035 119.812 119.950 -0.172 0.000 2.781 14 F HA 0.386 4.913 4.527 -0.000 0.000 0.322 14 F C 0.713 176.458 175.800 -0.091 0.000 1.108 14 F CA 0.138 58.026 58.000 -0.187 0.000 1.179 14 F CB 1.374 40.157 39.000 -0.362 0.000 1.072 14 F HN 0.006 nan 8.300 nan 0.000 0.545 15 G N 0.881 109.696 108.800 0.025 0.000 2.746 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.685 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.685 15 G C -1.167 173.728 174.900 -0.009 0.000 1.350 15 G CA -0.887 44.253 45.100 0.065 0.000 0.837 15 G HN 0.116 nan 8.290 nan 0.000 0.564 16 D N 0.567 120.966 120.400 -0.002 0.000 2.338 16 D HA 0.423 5.063 4.640 -0.000 0.000 0.255 16 D C 1.124 177.366 176.300 -0.097 0.000 1.237 16 D CA 1.066 55.018 54.000 -0.081 0.000 0.883 16 D CB 0.006 40.772 40.800 -0.058 0.000 1.087 16 D HN 1.260 nan 8.370 nan 0.000 0.485 17 S N 1.658 117.227 115.700 -0.218 0.000 3.682 17 S HA -0.166 4.304 4.470 -0.000 0.000 0.354 17 S C 0.469 175.041 174.600 -0.046 0.000 1.034 17 S CA 0.953 59.041 58.200 -0.186 0.000 1.084 17 S CB -2.069 61.219 63.200 0.148 0.000 0.903 17 S HN 0.774 nan 8.310 nan 0.000 0.470 18 T N -1.814 112.630 114.554 -0.184 0.000 2.909 18 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 18 T C -1.400 173.347 174.700 0.078 0.000 1.002 18 T CA -2.153 59.956 62.100 0.014 0.000 1.074 18 T CB 1.440 70.337 68.868 0.049 0.000 0.984 18 T HN -0.115 nan 8.240 nan 0.000 0.495 19 P HA -0.221 nan 4.420 nan 0.000 0.216 19 P C 1.308 178.690 177.300 0.137 0.000 1.154 19 P CA 1.427 64.644 63.100 0.196 0.000 0.865 19 P CB -0.147 31.628 31.700 0.124 0.000 0.789 20 H N -0.990 118.056 119.070 -0.040 0.000 2.290 20 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 20 H C 2.090 177.194 175.328 -0.372 0.000 1.087 20 H CA 1.408 57.369 56.048 -0.145 0.000 1.291 20 H CB -0.613 29.108 29.762 -0.068 0.000 1.369 20 H HN 0.067 nan 8.280 nan 0.000 0.492 21 G N -0.128 108.420 108.800 -0.419 0.000 2.418 21 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 21 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 21 G C 1.292 175.950 174.900 -0.404 0.000 1.158 21 G CA 0.676 45.387 45.100 -0.649 0.000 0.771 21 G HN 0.327 nan 8.290 nan 0.000 0.545 22 F N 1.549 121.449 119.950 -0.083 0.000 2.186 22 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 22 F C 3.034 178.813 175.800 -0.036 0.000 1.090 22 F CA 1.461 59.489 58.000 0.048 0.000 1.307 22 F CB -0.892 38.169 39.000 0.103 0.000 1.019 22 F HN 0.040 nan 8.300 nan 0.000 0.489 23 T N -0.097 114.483 114.554 0.044 0.000 2.701 23 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 23 T C 2.368 176.976 174.700 -0.153 0.000 1.040 23 T CA 1.345 63.402 62.100 -0.073 0.000 1.147 23 T CB -0.788 68.063 68.868 -0.028 0.000 0.865 23 T HN 0.248 nan 8.240 nan 0.000 0.426 24 A N 1.511 124.163 122.820 -0.281 0.000 1.892 24 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 24 A C 2.564 180.039 177.584 -0.181 0.000 1.188 24 A CA 2.319 54.147 52.037 -0.348 0.000 0.631 24 A CB -1.452 16.949 19.000 -0.998 0.000 0.822 24 A HN 0.473 nan 8.150 nan 0.000 0.447 25 T N 0.208 114.680 114.554 -0.135 0.000 2.759 25 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 25 T C 2.092 176.828 174.700 0.060 0.000 1.042 25 T CA 1.479 63.612 62.100 0.055 0.000 1.140 25 T CB -0.421 68.560 68.868 0.188 0.000 0.864 25 T HN 0.624 nan 8.240 nan 0.000 0.455 26 A N 0.977 123.755 122.820 -0.071 0.000 2.070 26 A HA 0.413 4.733 4.320 -0.000 0.000 0.220 26 A C 1.399 178.899 177.584 -0.139 0.000 1.159 26 A CA 1.148 53.008 52.037 -0.295 0.000 0.656 26 A CB -0.498 18.020 19.000 -0.804 0.000 0.800 26 A HN 0.562 nan 8.150 nan 0.000 0.453 30 L N -3.505 117.835 121.223 0.195 0.000 2.301 30 L HA 1.004 5.344 4.340 -0.000 0.000 0.249 30 L C 0.512 177.435 176.870 0.089 0.000 1.069 30 L CA -0.655 54.249 54.840 0.106 0.000 0.865 30 L CB 0.235 42.323 42.059 0.048 0.000 1.467 30 L HN -0.030 nan 8.230 nan 0.000 0.419 31 E N -0.894 119.322 120.200 0.027 0.000 2.340 31 E HA 0.309 4.659 4.350 -0.000 0.000 0.198 31 E C -0.509 176.079 176.600 -0.019 0.000 0.961 31 E CA 0.539 56.947 56.400 0.014 0.000 0.905 31 E CB 0.518 30.232 29.700 0.024 0.000 0.884 31 E HN 0.696 nan 8.360 nan 0.000 0.491 32 E N -0.526 119.671 120.200 -0.004 0.000 2.408 32 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 32 E C -1.652 175.000 176.600 0.086 0.000 0.935 32 E CA -0.793 55.627 56.400 0.034 0.000 0.775 32 E CB 3.257 32.962 29.700 0.009 0.000 1.277 32 E HN -0.129 nan 8.360 nan 0.000 0.455 33 V N 1.623 121.622 119.914 0.141 0.000 2.495 33 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 33 V C -0.818 175.399 176.094 0.205 0.000 1.031 33 V CA -0.350 62.072 62.300 0.203 0.000 0.871 33 V CB 1.614 33.570 31.823 0.222 0.000 0.988 33 V HN 0.613 nan 8.190 nan 0.000 0.432 34 E N 5.976 126.298 120.200 0.203 0.000 2.204 34 E HA 0.536 4.886 4.350 -0.000 0.000 0.276 34 E C -1.518 175.223 176.600 0.235 0.000 0.974 34 E CA -0.288 56.167 56.400 0.093 0.000 0.815 34 E CB 1.767 31.538 29.700 0.118 0.000 1.119 34 E HN 0.617 nan 8.360 nan 0.000 0.393 35 F N 0.515 120.452 119.950 -0.022 0.000 2.713 35 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 35 F C -1.092 174.714 175.800 0.011 0.000 1.141 35 F CA -1.122 56.888 58.000 0.016 0.000 0.939 35 F CB 1.048 40.001 39.000 -0.078 0.000 1.325 35 F HN 0.086 nan 8.300 nan 0.000 0.453 36 D N 1.780 122.319 120.400 0.232 0.000 2.350 36 D HA 0.695 5.335 4.640 -0.000 0.000 0.238 36 D C -1.030 175.420 176.300 0.251 0.000 0.989 36 D CA -0.318 53.780 54.000 0.163 0.000 0.921 36 D CB 2.984 43.928 40.800 0.241 0.000 1.297 36 D HN 0.493 nan 8.370 nan 0.000 0.490 37 L N 0.770 122.069 121.223 0.126 0.000 2.370 37 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 37 L C -0.518 176.288 176.870 -0.107 0.000 1.002 37 L CA -0.775 54.187 54.840 0.203 0.000 0.818 37 L CB 2.388 44.648 42.059 0.335 0.000 1.325 37 L HN 0.277 nan 8.230 nan 0.000 0.418 38 H N 1.152 120.330 119.070 0.181 0.000 2.930 38 H HA 0.409 4.965 4.556 -0.000 0.000 0.371 38 H C -2.658 172.399 175.328 -0.451 0.000 1.169 38 H CA -1.597 54.255 56.048 -0.326 0.000 1.157 38 H CB 2.807 32.464 29.762 -0.175 0.000 1.789 38 H HN 0.273 nan 8.280 nan 0.000 0.547 39 P HA 0.077 nan 4.420 nan 0.000 0.284 39 P C 0.123 177.256 177.300 -0.280 0.000 1.258 39 P CA -0.359 62.467 63.100 -0.456 0.000 0.824 39 P CB 1.433 32.749 31.700 -0.639 0.000 1.038 40 T N -1.812 112.673 114.554 -0.115 0.000 2.824 40 T HA 0.456 4.806 4.350 -0.000 0.000 0.277 40 T C 1.500 176.158 174.700 -0.070 0.000 0.975 40 T CA -0.143 61.907 62.100 -0.082 0.000 0.966 40 T CB 0.360 69.203 68.868 -0.042 0.000 1.054 40 T HN 0.343 nan 8.240 nan 0.000 0.533 41 A N 0.770 123.561 122.820 -0.049 0.000 2.015 41 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 41 A C 1.625 179.199 177.584 -0.017 0.000 1.163 41 A CA 1.433 53.451 52.037 -0.031 0.000 0.646 41 A CB -0.813 18.173 19.000 -0.023 0.000 0.806 41 A HN 0.943 nan 8.150 nan 0.000 0.448 42 D N -2.264 118.127 120.400 -0.015 0.000 2.491 42 D HA 0.332 4.972 4.640 -0.000 0.000 0.228 42 D C 0.938 177.242 176.300 0.006 0.000 1.183 42 D CA 0.404 54.401 54.000 -0.004 0.000 0.827 42 D CB -0.655 40.142 40.800 -0.005 0.000 0.989 42 D HN 0.681 nan 8.370 nan 0.000 0.494 43 G N -0.588 108.217 108.800 0.009 0.000 2.136 43 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.242 43 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.242 43 G C 0.466 175.395 174.900 0.048 0.000 0.989 43 G CA 0.064 45.183 45.100 0.031 0.000 0.682 43 G HN 0.822 nan 8.290 nan 0.000 0.522 44 A N -0.674 122.170 122.820 0.039 0.000 2.252 44 A HA 0.872 5.192 4.320 -0.000 0.000 0.305 44 A C 0.192 177.832 177.584 0.092 0.000 1.097 44 A CA -0.364 51.706 52.037 0.055 0.000 0.849 44 A CB 0.747 19.767 19.000 0.032 0.000 1.142 44 A HN 0.814 nan 8.150 nan 0.000 0.499 45 I N 0.763 121.401 120.570 0.114 0.000 2.447 45 I HA 0.365 4.534 4.170 -0.000 0.000 0.287 45 I C -0.956 175.238 176.117 0.128 0.000 1.023 45 I CA -0.589 60.819 61.300 0.180 0.000 1.083 45 I CB 1.813 39.922 38.000 0.183 0.000 1.245 45 I HN 0.251 nan 8.210 nan 0.000 0.434 46 V N 6.749 126.751 119.914 0.147 0.000 2.581 46 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 46 V C 0.012 176.230 176.094 0.206 0.000 1.041 46 V CA -0.775 61.605 62.300 0.133 0.000 0.907 46 V CB 2.417 34.296 31.823 0.094 0.000 0.994 46 V HN 0.373 nan 8.190 nan 0.000 0.442 47 V N 4.484 124.505 119.914 0.177 0.000 2.368 47 V HA 0.491 4.611 4.120 -0.000 0.000 0.266 47 V C -0.408 175.918 176.094 0.386 0.000 1.045 47 V CA -0.098 62.337 62.300 0.224 0.000 0.899 47 V CB 0.300 32.134 31.823 0.018 0.000 1.006 47 V HN 0.986 nan 8.190 nan 0.000 0.470 48 H N 1.534 120.795 119.070 0.318 0.000 3.094 48 H HA 0.302 4.858 4.556 -0.000 0.000 0.335 48 H C 0.326 175.890 175.328 0.393 0.000 1.254 48 H CA -0.498 55.730 56.048 0.300 0.000 1.240 48 H CB 1.476 31.356 29.762 0.197 0.000 1.936 48 H HN 0.607 nan 8.280 nan 0.000 0.536 49 H N 2.064 121.127 119.070 -0.012 0.000 2.266 49 H HA 0.013 4.569 4.556 -0.000 0.000 0.308 49 H C -0.354 175.131 175.328 0.260 0.000 1.057 49 H CA 0.836 56.957 56.048 0.121 0.000 1.330 49 H CB 0.398 30.149 29.762 -0.018 0.000 1.400 49 H HN 0.585 nan 8.280 nan 0.000 0.503 50 D N 1.257 121.551 120.400 -0.176 0.000 2.382 50 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 50 D C -1.435 174.710 176.300 -0.258 0.000 1.146 50 D CA -1.488 52.389 54.000 -0.205 0.000 0.897 50 D CB 0.870 41.643 40.800 -0.046 0.000 1.197 50 D HN 0.324 nan 8.370 nan 0.000 0.432 51 P HA -0.038 nan 4.420 nan 0.000 0.237 51 P C 0.160 177.310 177.300 -0.249 0.000 1.178 51 P CA 0.659 63.495 63.100 -0.440 0.000 0.766 51 P CB 0.136 31.797 31.700 -0.064 0.000 0.876 52 T N -3.585 110.888 114.554 -0.136 0.000 2.908 52 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 52 T C 0.847 175.529 174.700 -0.030 0.000 1.034 52 T CA -0.834 61.216 62.100 -0.083 0.000 1.010 52 T CB 1.367 70.212 68.868 -0.039 0.000 1.068 52 T HN -0.192 nan 8.240 nan 0.000 0.481 53 L N 0.734 121.912 121.223 -0.075 0.000 2.599 53 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 53 L C 1.400 178.312 176.870 0.070 0.000 1.141 53 L CA 0.345 55.163 54.840 -0.037 0.000 0.877 53 L CB -0.566 41.417 42.059 -0.127 0.000 1.009 53 L HN 0.691 nan 8.230 nan 0.000 0.447 54 D N 1.179 121.607 120.400 0.047 0.000 2.104 54 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 54 D C 2.299 178.635 176.300 0.060 0.000 0.994 54 D CA 1.540 55.564 54.000 0.041 0.000 0.830 54 D CB 0.024 40.839 40.800 0.024 0.000 0.959 54 D HN 0.299 nan 8.370 nan 0.000 0.452 55 A N 0.005 122.876 122.820 0.084 0.000 1.929 55 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 55 A C 2.114 179.748 177.584 0.082 0.000 1.176 55 A CA 2.061 54.147 52.037 0.080 0.000 0.628 55 A CB -0.556 18.499 19.000 0.091 0.000 0.816 55 A HN 0.371 nan 8.150 nan 0.000 0.444 56 T N -3.667 110.954 114.554 0.112 0.000 3.084 56 T HA 0.336 4.686 4.350 -0.000 0.000 0.270 56 T C 0.464 175.221 174.700 0.096 0.000 1.008 56 T CA 0.694 62.850 62.100 0.094 0.000 0.900 56 T CB -0.373 68.533 68.868 0.064 0.000 1.084 56 T HN 0.634 nan 8.240 nan 0.000 0.538 57 T N -0.525 114.084 114.554 0.092 0.000 2.716 57 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 57 T C -1.265 173.447 174.700 0.020 0.000 1.052 57 T CA -0.652 61.485 62.100 0.062 0.000 1.024 57 T CB 1.917 70.839 68.868 0.089 0.000 1.349 57 T HN 0.192 nan 8.240 nan 0.000 0.525 61 G N 1.056 109.838 108.800 -0.030 0.000 2.392 61 G HA2 0.522 4.482 3.960 -0.000 0.000 0.677 61 G HA3 0.522 4.482 3.960 -0.000 0.000 0.677 61 G C -0.447 174.421 174.900 -0.053 0.000 1.334 61 G CA -0.140 44.939 45.100 -0.036 0.000 0.961 61 G HN 1.520 nan 8.290 nan 0.000 0.616 62 A N -0.140 122.653 122.820 -0.045 0.000 2.366 62 A HA 0.683 5.003 4.320 -0.000 0.000 0.272 62 A C 1.629 179.172 177.584 -0.067 0.000 1.135 62 A CA 0.070 52.078 52.037 -0.050 0.000 0.804 62 A CB 0.116 19.105 19.000 -0.017 0.000 1.064 62 A HN 1.088 nan 8.150 nan 0.000 0.499 63 I N 2.890 123.397 120.570 -0.106 0.000 2.208 63 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 63 I C 2.208 178.269 176.117 -0.093 0.000 1.097 63 I CA 1.342 62.568 61.300 -0.124 0.000 1.363 63 I CB -0.147 37.748 38.000 -0.175 0.000 1.051 63 I HN 0.551 nan 8.210 nan 0.000 0.413 64 V N 0.419 120.292 119.914 -0.067 0.000 2.913 64 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 64 V C 0.815 176.888 176.094 -0.036 0.000 1.098 64 V CA 1.413 63.670 62.300 -0.071 0.000 1.121 64 V CB -0.612 31.216 31.823 0.009 0.000 0.714 64 V HN 0.304 nan 8.190 nan 0.000 0.487 68 L N 1.844 123.050 121.223 -0.028 0.000 2.083 68 L HA 0.246 4.586 4.340 -0.000 0.000 0.209 68 L C 2.830 179.677 176.870 -0.038 0.000 1.083 68 L CA 2.840 57.664 54.840 -0.027 0.000 0.752 68 L CB -1.343 40.708 42.059 -0.014 0.000 0.899 68 L HN 0.988 nan 8.230 nan 0.000 0.433 69 A N -0.287 122.510 122.820 -0.038 0.000 1.883 69 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 69 A C 2.359 179.906 177.584 -0.061 0.000 1.186 69 A CA 2.149 54.157 52.037 -0.050 0.000 0.624 69 A CB -0.701 18.274 19.000 -0.040 0.000 0.822 69 A HN 0.469 nan 8.150 nan 0.000 0.444 70 K N -0.045 120.325 120.400 -0.051 0.000 2.026 70 K HA -0.076 4.243 4.320 -0.000 0.000 0.208 70 K C 1.657 178.222 176.600 -0.060 0.000 1.048 70 K CA 1.981 58.237 56.287 -0.052 0.000 0.929 70 K CB -0.888 31.586 32.500 -0.043 0.000 0.713 70 K HN 0.176 nan 8.250 nan 0.000 0.439 71 V N 1.608 121.485 119.914 -0.061 0.000 2.332 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 71 V C 2.215 178.276 176.094 -0.053 0.000 1.055 71 V CA 1.851 64.112 62.300 -0.065 0.000 1.038 71 V CB -0.479 31.303 31.823 -0.067 0.000 0.651 71 V HN 0.311 nan 8.190 nan 0.000 0.450 72 K N 0.522 120.875 120.400 -0.078 0.000 2.360 72 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 72 K C 2.154 178.563 176.600 -0.319 0.000 1.046 72 K CA 1.657 57.855 56.287 -0.149 0.000 0.945 72 K CB -0.632 31.784 32.500 -0.141 0.000 0.750 72 K HN 0.771 nan 8.250 nan 0.000 0.464 73 T N -1.777 112.667 114.554 -0.183 0.000 3.067 73 T HA 0.181 4.530 4.350 -0.000 0.000 0.261 73 T C 0.941 175.640 174.700 -0.002 0.000 1.110 73 T CA 0.109 62.117 62.100 -0.154 0.000 1.113 73 T CB 0.030 68.852 68.868 -0.077 0.000 0.917 73 T HN 0.074 nan 8.240 nan 0.000 0.499 74 A N 1.538 124.386 122.820 0.048 0.000 2.462 74 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 74 A C 0.341 178.083 177.584 0.263 0.000 1.076 74 A CA -0.251 51.852 52.037 0.111 0.000 0.773 74 A CB 0.040 19.068 19.000 0.048 0.000 1.010 74 A HN 0.376 nan 8.150 nan 0.000 0.493 75 T N 3.061 117.705 114.554 0.150 0.000 2.794 75 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 75 T C 0.104 174.824 174.700 0.033 0.000 0.987 75 T CA -0.021 62.119 62.100 0.067 0.000 0.993 75 T CB 0.540 69.417 68.868 0.015 0.000 0.939 75 T HN 0.444 nan 8.240 nan 0.000 0.449 76 I N 3.213 123.795 120.570 0.020 0.000 2.474 76 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 76 I C 1.053 177.158 176.117 -0.020 0.000 1.048 76 I CA -0.585 60.741 61.300 0.043 0.000 1.383 76 I CB 0.598 38.645 38.000 0.079 0.000 1.412 76 I HN 0.359 nan 8.210 nan 0.000 0.531 77 R N 5.622 126.083 120.500 -0.065 0.000 2.522 77 R HA 0.039 4.378 4.340 -0.000 0.000 0.284 77 R C -0.560 175.630 176.300 -0.184 0.000 1.032 77 R CA 0.079 56.011 56.100 -0.280 0.000 1.049 77 R CB -0.039 30.014 30.300 -0.411 0.000 0.956 77 R HN 0.626 nan 8.270 nan 0.000 0.422 78 Y N -0.898 119.413 120.300 0.018 0.000 4.841 78 Y HA -0.215 4.335 4.550 -0.000 0.000 0.242 78 Y C 1.264 177.190 175.900 0.043 0.000 1.002 78 Y CA 0.901 59.015 58.100 0.024 0.000 2.011 78 Y CB -1.849 36.620 38.460 0.015 0.000 1.554 78 Y HN 0.926 nan 8.280 nan 0.000 0.618 79 G N -0.308 108.557 108.800 0.109 0.000 3.502 79 G HA2 0.479 4.439 3.960 -0.000 0.000 0.267 79 G HA3 0.479 4.439 3.960 -0.000 0.000 0.267 79 G C 0.903 175.823 174.900 0.034 0.000 1.090 79 G CA 0.195 45.348 45.100 0.088 0.000 0.795 79 G HN 1.332 nan 8.290 nan 0.000 0.535 80 A N -0.568 122.269 122.820 0.029 0.000 2.596 80 A HA 0.186 4.506 4.320 -0.000 0.000 0.300 80 A C 1.969 179.523 177.584 -0.051 0.000 1.495 80 A CA 1.654 53.688 52.037 -0.005 0.000 0.769 80 A CB -1.501 17.498 19.000 -0.003 0.000 1.047 80 A HN 2.287 nan 8.150 nan 0.000 0.436 81 G N -2.283 106.466 108.800 -0.084 0.000 2.176 81 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.253 81 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.253 81 G C 0.494 175.186 174.900 -0.347 0.000 0.979 81 G CA 0.769 45.774 45.100 -0.158 0.000 0.641 81 G HN 1.873 nan 8.290 nan 0.000 0.530 82 S N 1.068 116.618 115.700 -0.251 0.000 2.584 82 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 82 S C 0.293 174.655 174.600 -0.397 0.000 1.346 82 S CA -0.228 57.809 58.200 -0.273 0.000 1.018 82 S CB 0.508 63.674 63.200 -0.057 0.000 0.899 82 S HN 0.438 nan 8.310 nan 0.000 0.542 83 H N 0.513 119.618 119.070 0.057 0.000 2.710 83 H HA 0.451 5.007 4.556 -0.000 0.000 0.361 83 H C -2.333 173.046 175.328 0.086 0.000 1.175 83 H CA -1.951 54.132 56.048 0.058 0.000 1.206 83 H CB 0.302 30.086 29.762 0.035 0.000 1.750 83 H HN 0.340 nan 8.280 nan 0.000 0.553 87 L N 1.137 122.335 121.223 -0.041 0.000 2.042 87 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 87 L C 2.526 179.331 176.870 -0.109 0.000 1.076 87 L CA 2.606 57.398 54.840 -0.080 0.000 0.749 87 L CB -0.868 41.210 42.059 0.031 0.000 0.893 87 L HN 0.953 nan 8.230 nan 0.000 0.432 88 E N -0.469 119.645 120.200 -0.143 0.000 2.058 88 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 88 E C 1.971 178.396 176.600 -0.291 0.000 0.997 88 E CA 1.704 57.835 56.400 -0.448 0.000 0.801 88 E CB -0.129 29.276 29.700 -0.492 0.000 0.746 88 E HN 0.688 nan 8.360 nan 0.000 0.450 89 E N 0.215 120.315 120.200 -0.167 0.000 2.110 89 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 89 E C 2.127 178.669 176.600 -0.098 0.000 0.988 89 E CA 0.953 57.288 56.400 -0.108 0.000 0.804 89 E CB -0.114 29.550 29.700 -0.059 0.000 0.745 89 E HN 0.209 nan 8.360 nan 0.000 0.458 90 L N 0.781 121.907 121.223 -0.163 0.000 2.017 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 90 L C 2.151 179.034 176.870 0.021 0.000 1.073 90 L CA 1.682 56.393 54.840 -0.216 0.000 0.745 90 L CB -0.575 41.124 42.059 -0.599 0.000 0.894 90 L HN 0.213 nan 8.230 nan 0.000 0.432 91 C N -0.408 118.912 119.300 0.034 0.000 2.413 91 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 91 C C 3.004 178.042 174.990 0.080 0.000 1.265 91 C CA 0.647 59.753 59.018 0.147 0.000 1.752 91 C CB -1.735 26.064 27.740 0.099 0.000 1.998 91 C HN 0.725 nan 8.230 nan 0.000 0.489 92 A N 0.415 123.231 122.820 -0.006 0.000 1.940 92 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 92 A C 2.047 179.629 177.584 -0.004 0.000 1.176 92 A CA 1.561 53.587 52.037 -0.018 0.000 0.631 92 A CB -0.618 18.352 19.000 -0.051 0.000 0.814 92 A HN 0.658 nan 8.150 nan 0.000 0.446 93 L N -2.657 118.579 121.223 0.023 0.000 2.362 93 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 93 L C 1.839 178.572 176.870 -0.229 0.000 1.134 93 L CA 0.932 55.731 54.840 -0.070 0.000 0.807 93 L CB -0.295 41.738 42.059 -0.043 0.000 0.927 93 L HN 0.493 nan 8.230 nan 0.000 0.447 94 Y N -1.884 118.395 120.300 -0.034 0.000 2.444 94 Y HA 0.028 4.578 4.550 -0.000 0.000 0.249 94 Y C 2.132 177.962 175.900 -0.116 0.000 1.134 94 Y CA 0.095 58.151 58.100 -0.073 0.000 1.261 94 Y CB 0.064 38.459 38.460 -0.109 0.000 1.143 94 Y HN -0.034 nan 8.280 nan 0.000 0.523 95 V N -2.228 117.688 119.914 0.003 0.000 2.490 95 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 95 V C 0.897 176.975 176.094 -0.025 0.000 1.061 95 V CA 2.144 64.430 62.300 -0.023 0.000 1.064 95 V CB -0.225 31.590 31.823 -0.014 0.000 0.670 95 V HN 0.197 nan 8.190 nan 0.000 0.461 96 D N 0.604 120.984 120.400 -0.032 0.000 2.388 96 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 96 D C 0.818 177.108 176.300 -0.017 0.000 1.133 96 D CA 0.516 54.502 54.000 -0.023 0.000 0.831 96 D CB 0.762 41.547 40.800 -0.026 0.000 0.962 96 D HN 0.542 nan 8.370 nan 0.000 0.502 97 S N 0.298 115.981 115.700 -0.028 0.000 2.651 97 S HA 0.105 4.575 4.470 -0.000 0.000 0.291 97 S C 1.157 175.789 174.600 0.054 0.000 1.141 97 S CA -0.617 57.577 58.200 -0.010 0.000 1.027 97 S CB 1.023 64.154 63.200 -0.115 0.000 1.043 97 S HN 0.336 nan 8.310 nan 0.000 0.530 98 H N 2.288 121.367 119.070 0.015 0.000 2.548 98 H HA 0.233 4.789 4.556 -0.000 0.000 0.265 98 H C 0.022 175.382 175.328 0.054 0.000 0.969 98 H CA 0.110 56.172 56.048 0.023 0.000 1.155 98 H CB -0.477 29.295 29.762 0.017 0.000 1.394 98 H HN 0.259 nan 8.280 nan 0.000 0.570 99 V N 3.351 123.042 119.914 -0.371 0.000 2.530 99 V HA 0.044 4.164 4.120 -0.000 0.000 0.282 99 V C 0.202 176.290 176.094 -0.011 0.000 1.048 99 V CA -0.457 61.697 62.300 -0.244 0.000 0.997 99 V CB 1.066 32.876 31.823 -0.022 0.000 0.987 99 V HN 0.393 nan 8.190 nan 0.000 0.477 100 N N 2.460 121.142 118.700 -0.030 0.000 2.530 100 N HA 0.553 5.293 4.740 -0.000 0.000 0.283 100 N C -0.843 174.727 175.510 0.101 0.000 1.238 100 N CA -0.544 52.476 53.050 -0.050 0.000 0.971 100 N CB 0.784 39.244 38.487 -0.045 0.000 1.195 100 N HN 0.362 nan 8.380 nan 0.000 0.583 101 F N 0.356 120.247 119.950 -0.099 0.000 2.421 101 F HA 0.421 4.948 4.527 -0.000 0.000 0.337 101 F C 0.825 176.521 175.800 -0.173 0.000 1.105 101 F CA -0.876 57.082 58.000 -0.070 0.000 1.049 101 F CB 0.707 39.700 39.000 -0.011 0.000 1.139 101 F HN 0.172 nan 8.300 nan 0.000 0.479 102 R N 3.004 123.453 120.500 -0.086 0.000 2.352 102 R HA 0.453 4.793 4.340 -0.000 0.000 0.304 102 R C -1.478 174.442 176.300 -0.634 0.000 1.104 102 R CA -0.213 55.730 56.100 -0.262 0.000 0.991 102 R CB 0.714 30.927 30.300 -0.145 0.000 1.140 102 R HN 0.746 nan 8.270 nan 0.000 0.540 103 C N 4.157 123.031 119.300 -0.711 0.000 2.285 103 C HA 0.356 4.816 4.460 -0.000 0.000 0.335 103 C C 0.121 174.892 174.990 -0.365 0.000 1.267 103 C CA -0.373 58.105 59.018 -0.899 0.000 1.762 103 C CB 0.486 27.841 27.740 -0.642 0.000 2.365 103 C HN 0.909 nan 8.230 nan 0.000 0.527 104 E N 5.425 125.437 120.200 -0.313 0.000 2.175 104 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 104 E C -0.655 175.963 176.600 0.030 0.000 0.969 104 E CA -0.607 55.745 56.400 -0.080 0.000 0.796 104 E CB 0.757 30.432 29.700 -0.041 0.000 1.104 104 E HN 0.660 nan 8.360 nan 0.000 0.395 105 I N 5.011 125.637 120.570 0.093 0.000 2.291 105 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 105 I C 0.180 176.381 176.117 0.141 0.000 1.064 105 I CA -0.104 61.284 61.300 0.147 0.000 1.269 105 I CB 0.404 38.484 38.000 0.133 0.000 1.418 105 I HN 0.435 nan 8.210 nan 0.000 0.485 106 K N 7.790 128.268 120.400 0.129 0.000 2.156 106 K HA 0.559 4.879 4.320 -0.000 0.000 0.250 106 K C -2.286 174.345 176.600 0.052 0.000 0.955 106 K CA -1.452 54.894 56.287 0.099 0.000 0.855 106 K CB 2.084 34.638 32.500 0.090 0.000 1.101 106 K HN 0.298 nan 8.250 nan 0.000 0.434 107 P HA 0.125 nan 4.420 nan 0.000 0.282 107 P C -0.140 176.885 177.300 -0.459 0.000 1.287 107 P CA -0.412 62.504 63.100 -0.308 0.000 0.792 107 P CB 0.476 32.066 31.700 -0.184 0.000 1.163 108 G N -0.912 107.410 108.800 -0.796 0.000 2.588 108 G HA2 0.221 4.181 3.960 -0.000 0.000 0.278 108 G HA3 0.221 4.181 3.960 -0.000 0.000 0.278 108 G C 1.197 175.994 174.900 -0.171 0.000 1.307 108 G CA -0.538 44.286 45.100 -0.460 0.000 1.016 108 G HN 0.241 nan 8.290 nan 0.000 0.503 109 V N 1.032 120.897 119.914 -0.081 0.000 2.380 109 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 109 V C 2.475 178.531 176.094 -0.063 0.000 1.063 109 V CA 2.489 64.755 62.300 -0.057 0.000 1.055 109 V CB -0.597 31.205 31.823 -0.034 0.000 0.657 109 V HN 0.871 nan 8.190 nan 0.000 0.455 110 D N -0.132 120.224 120.400 -0.074 0.000 2.363 110 D HA 0.135 4.774 4.640 -0.000 0.000 0.226 110 D C 1.587 177.845 176.300 -0.070 0.000 1.020 110 D CA 0.877 54.840 54.000 -0.062 0.000 0.892 110 D CB -0.122 40.647 40.800 -0.052 0.000 0.900 110 D HN 0.494 nan 8.370 nan 0.000 0.531 111 G N -0.176 108.568 108.800 -0.093 0.000 2.179 111 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 111 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 111 G C 0.042 174.888 174.900 -0.090 0.000 0.977 111 G CA 0.386 45.436 45.100 -0.082 0.000 0.641 111 G HN 0.422 nan 8.290 nan 0.000 0.533 112 L N 1.086 122.236 121.223 -0.121 0.000 2.334 112 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 112 L C -1.831 174.932 176.870 -0.179 0.000 1.036 112 L CA -2.356 52.419 54.840 -0.109 0.000 0.807 112 L CB 1.470 43.481 42.059 -0.080 0.000 1.231 112 L HN -0.133 nan 8.230 nan 0.000 0.438 113 P HA 0.024 nan 4.420 nan 0.000 0.269 113 P C -1.243 175.999 177.300 -0.097 0.000 1.215 113 P CA -0.092 62.946 63.100 -0.103 0.000 0.780 113 P CB 0.211 31.916 31.700 0.009 0.000 0.898 114 Y N -0.007 120.310 120.300 0.029 0.000 2.436 114 Y HA 0.100 4.650 4.550 -0.000 0.000 0.336 114 Y C 1.435 177.380 175.900 0.075 0.000 1.049 114 Y CA 0.184 58.285 58.100 0.002 0.000 1.294 114 Y CB -0.158 38.213 38.460 -0.148 0.000 1.179 114 Y HN 0.389 nan 8.280 nan 0.000 0.520 115 E N 2.000 122.316 120.200 0.193 0.000 2.366 115 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 115 E C 1.100 177.797 176.600 0.162 0.000 1.015 115 E CA 0.973 57.456 56.400 0.138 0.000 0.906 115 E CB 0.125 29.879 29.700 0.089 0.000 0.979 115 E HN 0.933 nan 8.360 nan 0.000 0.443 116 G N 3.985 112.868 108.800 0.138 0.000 2.184 116 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 116 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 116 G C 0.465 175.465 174.900 0.167 0.000 0.975 116 G CA 0.419 45.591 45.100 0.119 0.000 0.642 116 G HN 0.633 nan 8.290 nan 0.000 0.536 117 F N 1.135 121.112 119.950 0.046 0.000 2.234 117 F HA 0.171 4.698 4.527 -0.000 0.000 0.296 117 F C 2.574 178.380 175.800 0.011 0.000 1.089 117 F CA 1.792 59.811 58.000 0.031 0.000 1.343 117 F CB -0.364 38.682 39.000 0.077 0.000 1.040 117 F HN 0.072 nan 8.300 nan 0.000 0.498 118 V N 0.677 120.577 119.914 -0.023 0.000 2.282 118 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 118 V C 2.770 178.739 176.094 -0.210 0.000 1.057 118 V CA 2.011 64.201 62.300 -0.182 0.000 1.032 118 V CB -1.632 30.119 31.823 -0.120 0.000 0.645 118 V HN 0.450 nan 8.190 nan 0.000 0.447 119 A N -0.585 122.165 122.820 -0.117 0.000 1.908 119 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 119 A C 2.221 179.739 177.584 -0.111 0.000 1.181 119 A CA 1.953 53.930 52.037 -0.100 0.000 0.627 119 A CB -0.534 18.436 19.000 -0.049 0.000 0.818 119 A HN 0.520 nan 8.150 nan 0.000 0.445 120 L N -0.741 120.408 121.223 -0.123 0.000 2.093 120 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 120 L C 2.528 179.284 176.870 -0.189 0.000 1.085 120 L CA 0.890 55.660 54.840 -0.118 0.000 0.755 120 L CB -0.447 41.580 42.059 -0.054 0.000 0.904 120 L HN 0.257 nan 8.230 nan 0.000 0.435 121 V N 0.158 119.856 119.914 -0.359 0.000 2.307 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 121 V C 2.298 178.351 176.094 -0.067 0.000 1.045 121 V CA 1.803 63.931 62.300 -0.287 0.000 1.024 121 V CB -0.245 31.329 31.823 -0.415 0.000 0.651 121 V HN 0.292 nan 8.190 nan 0.000 0.449 122 I N 0.432 120.949 120.570 -0.088 0.000 2.179 122 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 122 I C 2.659 178.775 176.117 -0.002 0.000 1.088 122 I CA 1.552 62.848 61.300 -0.006 0.000 1.357 122 I CB -0.575 37.369 38.000 -0.093 0.000 1.051 122 I HN 0.285 nan 8.210 nan 0.000 0.409 123 A N 0.752 123.545 122.820 -0.045 0.000 1.940 123 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 123 A C 2.410 179.956 177.584 -0.063 0.000 1.176 123 A CA 1.991 53.998 52.037 -0.050 0.000 0.631 123 A CB -1.402 17.566 19.000 -0.053 0.000 0.814 123 A HN 0.482 nan 8.150 nan 0.000 0.446 124 G N -0.331 108.445 108.800 -0.039 0.000 2.404 124 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 124 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 124 G C 1.556 176.468 174.900 0.019 0.000 1.174 124 G CA 0.909 45.996 45.100 -0.021 0.000 0.780 124 G HN 0.418 nan 8.290 nan 0.000 0.537 125 L N 0.272 121.550 121.223 0.093 0.000 2.042 125 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 125 L C 2.812 179.718 176.870 0.061 0.000 1.076 125 L CA 1.564 56.492 54.840 0.146 0.000 0.749 125 L CB -0.292 41.890 42.059 0.205 0.000 0.893 125 L HN 0.272 nan 8.230 nan 0.000 0.432 126 E N 0.746 120.953 120.200 0.013 0.000 2.051 126 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 126 E C 2.241 178.791 176.600 -0.084 0.000 0.991 126 E CA 1.495 57.882 56.400 -0.023 0.000 0.799 126 E CB -0.179 29.505 29.700 -0.026 0.000 0.748 126 E HN 0.175 nan 8.360 nan 0.000 0.449 127 R N -0.860 119.527 120.500 -0.189 0.000 2.105 127 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 127 R C 1.004 177.092 176.300 -0.353 0.000 1.135 127 R CA 1.639 57.539 56.100 -0.334 0.000 0.967 127 R CB -0.208 29.769 30.300 -0.539 0.000 0.861 127 R HN 0.380 nan 8.270 nan 0.000 0.442 128 H N -0.384 118.696 119.070 0.016 0.000 2.507 128 H HA 0.303 4.859 4.556 -0.000 0.000 0.294 128 H C 0.186 175.512 175.328 -0.003 0.000 1.064 128 H CA 0.249 56.304 56.048 0.012 0.000 1.138 128 H CB 0.320 30.097 29.762 0.026 0.000 1.515 128 H HN 0.090 nan 8.280 nan 0.000 0.547 132 E N 1.102 121.303 120.200 0.001 0.000 2.516 132 E HA 0.066 4.416 4.350 -0.000 0.000 0.199 132 E C 0.722 177.301 176.600 -0.035 0.000 1.069 132 E CA 0.430 56.826 56.400 -0.006 0.000 0.876 132 E CB -0.068 29.629 29.700 -0.006 0.000 0.843 132 E HN 0.481 nan 8.360 nan 0.000 0.530 133 R N -0.159 120.294 120.500 -0.078 0.000 2.613 133 R HA 0.187 4.527 4.340 -0.000 0.000 0.361 133 R C -0.236 175.999 176.300 -0.108 0.000 1.072 133 R CA 0.026 56.060 56.100 -0.110 0.000 1.089 133 R CB 0.868 31.055 30.300 -0.188 0.000 1.343 133 R HN -0.143 nan 8.270 nan 0.000 0.571 134 T N 0.208 114.704 114.554 -0.098 0.000 2.829 134 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 134 T C -0.128 174.406 174.700 -0.277 0.000 0.999 134 T CA -0.265 61.723 62.100 -0.186 0.000 0.983 134 T CB 2.343 71.018 68.868 -0.322 0.000 0.968 134 T HN -0.153 nan 8.240 nan 0.000 0.446 135 T N 3.116 117.499 114.554 -0.285 0.000 2.824 135 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 135 T C -0.767 173.711 174.700 -0.371 0.000 0.995 135 T CA -0.349 61.624 62.100 -0.211 0.000 1.009 135 T CB 0.289 69.106 68.868 -0.085 0.000 0.955 135 T HN 0.309 nan 8.240 nan 0.000 0.452 136 F N 2.058 121.997 119.950 -0.020 0.000 2.450 136 F HA 0.620 5.147 4.527 -0.000 0.000 0.332 136 F C 0.891 176.662 175.800 -0.048 0.000 1.093 136 F CA -0.638 57.332 58.000 -0.050 0.000 1.003 136 F CB 1.718 40.704 39.000 -0.024 0.000 1.151 136 F HN 0.545 nan 8.300 nan 0.000 0.474 137 S N 0.857 116.622 115.700 0.108 0.000 2.595 137 S HA 0.876 5.346 4.470 -0.000 0.000 0.281 137 S C -0.855 173.759 174.600 0.023 0.000 1.117 137 S CA -0.747 57.462 58.200 0.016 0.000 0.873 137 S CB 1.996 65.137 63.200 -0.098 0.000 1.108 137 S HN 0.685 nan 8.310 nan 0.000 0.477 138 S N -0.403 115.300 115.700 0.004 0.000 2.552 138 S HA 0.571 5.041 4.470 -0.000 0.000 0.272 138 S C -0.851 173.781 174.600 0.053 0.000 1.150 138 S CA -0.690 57.541 58.200 0.051 0.000 0.849 138 S CB 0.583 63.845 63.200 0.104 0.000 1.113 138 S HN 0.612 nan 8.310 nan 0.000 0.458 139 F N 1.290 121.291 119.950 0.085 0.000 2.512 139 F HA 0.349 4.876 4.527 -0.000 0.000 0.296 139 F C 0.577 176.556 175.800 0.299 0.000 1.110 139 F CA 0.407 58.487 58.000 0.134 0.000 1.446 139 F CB 0.244 39.251 39.000 0.011 0.000 1.092 139 F HN 0.266 nan 8.300 nan 0.000 0.554 140 L N 0.326 121.745 121.223 0.328 0.000 2.264 140 L HA 0.192 4.532 4.340 -0.000 0.000 0.289 140 L C 0.981 177.856 176.870 0.008 0.000 1.044 140 L CA 0.072 55.019 54.840 0.178 0.000 0.807 140 L CB 1.030 43.152 42.059 0.104 0.000 1.192 140 L HN 0.053 nan 8.230 nan 0.000 0.425 141 L N 2.724 123.857 121.223 -0.150 0.000 2.127 141 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 141 L C 2.389 179.128 176.870 -0.219 0.000 1.089 141 L CA 1.305 55.891 54.840 -0.424 0.000 0.757 141 L CB -0.452 41.187 42.059 -0.701 0.000 0.899 141 L HN 0.909 nan 8.230 nan 0.000 0.434 142 A N -0.547 122.214 122.820 -0.098 0.000 1.908 142 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 142 A C 1.752 179.329 177.584 -0.011 0.000 1.181 142 A CA 1.391 53.409 52.037 -0.031 0.000 0.627 142 A CB -0.463 18.533 19.000 -0.007 0.000 0.818 142 A HN 0.396 nan 8.150 nan 0.000 0.445 146 E N 1.089 121.339 120.200 0.083 0.000 2.077 146 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 146 E C 2.096 178.696 176.600 0.001 0.000 0.989 146 E CA 0.825 57.251 56.400 0.042 0.000 0.800 146 E CB 0.101 29.807 29.700 0.010 0.000 0.746 146 E HN 0.239 nan 8.360 nan 0.000 0.452 147 L N -0.314 120.899 121.223 -0.017 0.000 2.056 147 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 147 L C 2.384 179.256 176.870 0.003 0.000 1.078 147 L CA 1.113 55.896 54.840 -0.096 0.000 0.749 147 L CB -0.459 41.525 42.059 -0.123 0.000 0.901 147 L HN 0.319 nan 8.230 nan 0.000 0.433 148 W N 1.574 122.827 121.300 -0.078 0.000 2.321 148 W HA -0.271 4.389 4.660 -0.000 0.000 0.306 148 W C 2.385 178.878 176.519 -0.044 0.000 1.217 148 W CA 1.754 59.070 57.345 -0.048 0.000 1.257 148 W CB -0.068 29.365 29.460 -0.046 0.000 1.145 148 W HN -0.062 nan 8.180 nan 0.000 0.509 149 K N -0.709 119.591 120.400 -0.166 0.000 2.155 149 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 149 K C 2.096 178.535 176.600 -0.267 0.000 1.052 149 K CA 1.231 57.301 56.287 -0.363 0.000 0.948 149 K CB -0.343 32.069 32.500 -0.146 0.000 0.728 149 K HN 0.178 nan 8.250 nan 0.000 0.448 150 A N 0.407 123.120 122.820 -0.179 0.000 2.169 150 A HA 0.058 4.377 4.320 -0.000 0.000 0.210 150 A C 0.805 178.299 177.584 -0.150 0.000 1.168 150 A CA 0.443 52.385 52.037 -0.158 0.000 0.813 150 A CB 0.623 19.533 19.000 -0.151 0.000 0.861 150 A HN 0.171 nan 8.150 nan 0.000 0.481 151 T N -1.859 112.609 114.554 -0.144 0.000 2.923 151 T HA 0.379 4.729 4.350 -0.000 0.000 0.311 151 T C 0.767 175.447 174.700 -0.034 0.000 1.183 151 T CA 0.379 62.432 62.100 -0.079 0.000 1.020 151 T CB 1.477 70.302 68.868 -0.071 0.000 1.165 151 T HN 0.252 nan 8.240 nan 0.000 0.482 152 T N 0.884 115.442 114.554 0.007 0.000 3.100 152 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 152 T C 0.856 175.614 174.700 0.096 0.000 1.118 152 T CA -0.228 61.894 62.100 0.035 0.000 1.058 152 T CB -0.021 68.858 68.868 0.019 0.000 0.953 152 T HN 0.351 nan 8.240 nan 0.000 0.515 153 R N 2.587 123.176 120.500 0.148 0.000 2.694 153 R HA 0.323 4.663 4.340 -0.000 0.000 0.268 153 R C -2.582 173.846 176.300 0.213 0.000 1.061 153 R CA -2.469 53.749 56.100 0.197 0.000 1.133 153 R CB -0.738 29.749 30.300 0.312 0.000 1.020 153 R HN 0.221 nan 8.270 nan 0.000 0.475 154 P HA 0.098 nan 4.420 nan 0.000 0.267 154 P C -0.456 176.964 177.300 0.199 0.000 1.200 154 P CA 0.325 63.524 63.100 0.165 0.000 0.772 154 P CB 0.539 32.302 31.700 0.105 0.000 0.855 155 R N 1.593 122.207 120.500 0.190 0.000 2.750 155 R HA 0.763 5.103 4.340 -0.000 0.000 0.281 155 R C -0.908 175.471 176.300 0.133 0.000 0.972 155 R CA -1.012 55.194 56.100 0.177 0.000 0.912 155 R CB 1.403 31.800 30.300 0.161 0.000 1.187 155 R HN 0.378 nan 8.270 nan 0.000 0.464 156 L N -1.384 119.906 121.223 0.111 0.000 2.464 156 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 156 L C -1.542 175.402 176.870 0.123 0.000 0.965 156 L CA -0.658 54.241 54.840 0.099 0.000 0.833 156 L CB 1.436 43.523 42.059 0.047 0.000 1.296 156 L HN 0.637 nan 8.230 nan 0.000 0.405 157 W N 5.570 126.822 121.300 -0.080 0.000 2.331 157 W HA 0.614 5.274 4.660 -0.000 0.000 0.306 157 W C -1.114 175.293 176.519 -0.187 0.000 1.162 157 W CA -1.586 55.684 57.345 -0.125 0.000 1.232 157 W CB 0.915 30.323 29.460 -0.087 0.000 1.235 157 W HN 0.623 nan 8.180 nan 0.000 0.479 158 L N 7.799 128.772 121.223 -0.416 0.000 2.385 158 L HA 0.170 4.510 4.340 -0.000 0.000 0.281 158 L C 0.021 176.330 176.870 -0.935 0.000 1.106 158 L CA -0.603 53.700 54.840 -0.894 0.000 0.856 158 L CB 0.144 41.081 42.059 -1.870 0.000 1.186 158 L HN 0.040 nan 8.230 nan 0.000 0.453 159 V N 3.064 122.627 119.914 -0.586 0.000 2.348 159 V HA 0.154 4.274 4.120 -0.000 0.000 0.270 159 V C 0.629 176.796 176.094 0.122 0.000 1.037 159 V CA -0.551 61.444 62.300 -0.508 0.000 0.872 159 V CB 1.153 32.622 31.823 -0.591 0.000 1.002 159 V HN 0.907 nan 8.190 nan 0.000 0.464 160 S N 5.607 121.495 115.700 0.314 0.000 2.584 160 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 160 S C -1.602 173.142 174.600 0.239 0.000 1.346 160 S CA -0.826 57.672 58.200 0.496 0.000 1.018 160 S CB 0.759 64.156 63.200 0.328 0.000 0.899 160 S HN 0.494 nan 8.310 nan 0.000 0.542 161 P HA -0.094 nan 4.420 nan 0.000 0.216 161 P C 1.502 178.826 177.300 0.040 0.000 1.150 161 P CA 1.463 64.594 63.100 0.051 0.000 0.843 161 P CB -0.109 31.580 31.700 -0.018 0.000 0.787 162 S N -0.874 114.861 115.700 0.058 0.000 2.348 162 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 162 S C 2.017 176.646 174.600 0.049 0.000 1.033 162 S CA 1.290 59.515 58.200 0.042 0.000 1.010 162 S CB -1.254 61.971 63.200 0.043 0.000 0.891 162 S HN -0.053 nan 8.310 nan 0.000 0.442 163 V N 1.980 121.934 119.914 0.067 0.000 2.287 163 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 163 V C 2.284 178.398 176.094 0.033 0.000 1.053 163 V CA 1.710 64.048 62.300 0.063 0.000 1.027 163 V CB -0.663 31.202 31.823 0.069 0.000 0.646 163 V HN 0.354 nan 8.190 nan 0.000 0.447 164 L N -0.261 120.970 121.223 0.013 0.000 2.056 164 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 164 L C 2.453 179.330 176.870 0.013 0.000 1.078 164 L CA 2.096 56.938 54.840 0.003 0.000 0.749 164 L CB -0.798 41.259 42.059 -0.002 0.000 0.901 164 L HN 0.374 nan 8.230 nan 0.000 0.433 165 Q N -1.118 118.689 119.800 0.012 0.000 2.079 165 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 165 Q C 2.152 178.161 176.000 0.015 0.000 0.974 165 Q CA 1.880 57.687 55.803 0.007 0.000 0.840 165 Q CB 0.001 28.739 28.738 0.000 0.000 0.898 165 Q HN 0.680 nan 8.270 nan 0.000 0.430 166 Q N -0.297 119.517 119.800 0.024 0.000 2.062 166 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 166 Q C 2.100 178.122 176.000 0.036 0.000 0.967 166 Q CA 0.857 56.677 55.803 0.029 0.000 0.832 166 Q CB 0.110 28.867 28.738 0.033 0.000 0.899 166 Q HN 0.239 nan 8.270 nan 0.000 0.442 167 L N -0.379 120.873 121.223 0.048 0.000 2.056 167 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 167 L C 1.018 177.916 176.870 0.046 0.000 1.078 167 L CA 1.857 56.732 54.840 0.058 0.000 0.749 167 L CB -0.911 41.201 42.059 0.088 0.000 0.901 167 L HN 0.366 nan 8.230 nan 0.000 0.433 168 G N -1.767 107.054 108.800 0.036 0.000 2.733 168 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 168 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 168 G C -1.920 173.000 174.900 0.035 0.000 1.373 168 G CA -0.293 44.824 45.100 0.027 0.000 0.838 168 G HN 0.079 nan 8.290 nan 0.000 0.588 169 P HA -0.069 nan 4.420 nan 0.000 0.217 169 P C 2.034 179.360 177.300 0.044 0.000 1.150 169 P CA 2.088 65.207 63.100 0.032 0.000 0.832 169 P CB -0.238 31.469 31.700 0.012 0.000 0.787 170 G N 0.659 109.480 108.800 0.036 0.000 2.440 170 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 170 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 170 G C 1.791 176.726 174.900 0.059 0.000 1.154 170 G CA 1.150 46.274 45.100 0.040 0.000 0.767 170 G HN 0.379 nan 8.290 nan 0.000 0.552 171 A N -0.153 122.706 122.820 0.064 0.000 1.970 171 A HA 0.240 4.559 4.320 -0.000 0.000 0.216 171 A C 2.568 180.228 177.584 0.127 0.000 1.170 171 A CA 1.413 53.499 52.037 0.082 0.000 0.645 171 A CB -0.423 18.621 19.000 0.073 0.000 0.816 171 A HN 0.222 nan 8.150 nan 0.000 0.447 172 V N 0.425 120.420 119.914 0.134 0.000 2.287 172 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 172 V C 2.427 178.664 176.094 0.238 0.000 1.053 172 V CA 2.293 64.714 62.300 0.201 0.000 1.027 172 V CB -0.678 31.201 31.823 0.093 0.000 0.646 172 V HN 0.593 nan 8.190 nan 0.000 0.447 173 I N -0.311 120.351 120.570 0.154 0.000 2.179 173 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 173 I C 2.516 178.706 176.117 0.123 0.000 1.088 173 I CA 1.717 63.101 61.300 0.139 0.000 1.357 173 I CB -0.441 37.616 38.000 0.094 0.000 1.051 173 I HN 0.362 nan 8.210 nan 0.000 0.409 174 E N 0.212 120.472 120.200 0.099 0.000 2.085 174 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 174 E C 2.148 178.796 176.600 0.080 0.000 0.994 174 E CA 1.914 58.358 56.400 0.073 0.000 0.801 174 E CB -0.141 29.594 29.700 0.058 0.000 0.743 174 E HN 0.463 nan 8.360 nan 0.000 0.453 175 T N 0.748 115.374 114.554 0.120 0.000 2.737 175 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 175 T C 2.012 176.752 174.700 0.067 0.000 1.038 175 T CA 1.161 63.326 62.100 0.109 0.000 1.144 175 T CB -0.293 68.651 68.868 0.127 0.000 0.866 175 T HN 0.263 nan 8.240 nan 0.000 0.434 176 A N 1.295 124.195 122.820 0.133 0.000 1.883 176 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 176 A C 2.299 179.886 177.584 0.006 0.000 1.186 176 A CA 1.477 53.569 52.037 0.091 0.000 0.624 176 A CB -0.902 18.251 19.000 0.256 0.000 0.822 176 A HN 0.522 nan 8.150 nan 0.000 0.444 177 I N -0.335 120.253 120.570 0.030 0.000 2.286 177 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 177 I C 2.875 178.943 176.117 -0.081 0.000 1.115 177 I CA 0.940 62.233 61.300 -0.011 0.000 1.392 177 I CB -0.253 37.764 38.000 0.028 0.000 1.065 177 I HN 0.363 nan 8.210 nan 0.000 0.418 178 A N -0.559 122.218 122.820 -0.071 0.000 2.070 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 178 A C 1.850 179.181 177.584 -0.422 0.000 1.159 178 A CA 1.418 53.346 52.037 -0.183 0.000 0.656 178 A CB -0.673 18.260 19.000 -0.112 0.000 0.800 178 A HN 0.493 nan 8.150 nan 0.000 0.453 179 H N -0.983 117.882 119.070 -0.343 0.000 2.505 179 H HA 0.206 4.762 4.556 -0.000 0.000 0.286 179 H C 0.209 175.165 175.328 -0.620 0.000 1.072 179 H CA 0.469 56.220 56.048 -0.495 0.000 1.141 179 H CB 0.278 29.759 29.762 -0.469 0.000 1.550 179 H HN 0.441 nan 8.280 nan 0.000 0.547 180 S N 0.885 116.316 115.700 -0.447 0.000 3.581 180 S HA -0.184 4.286 4.470 -0.000 0.000 0.354 180 S C 0.370 174.615 174.600 -0.591 0.000 1.059 180 S CA 0.274 58.190 58.200 -0.473 0.000 1.060 180 S CB -1.871 60.983 63.200 -0.577 0.000 0.908 180 S HN 0.365 nan 8.310 nan 0.000 0.475 181 I N 1.781 122.101 120.570 -0.417 0.000 2.331 181 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 181 I C 1.284 177.232 176.117 -0.281 0.000 0.998 181 I CA -0.574 60.544 61.300 -0.304 0.000 1.267 181 I CB 0.809 38.753 38.000 -0.093 0.000 1.386 181 I HN 0.246 nan 8.210 nan 0.000 0.476 182 H N 4.380 123.507 119.070 0.097 0.000 2.622 182 H HA 0.285 4.841 4.556 -0.000 0.000 0.269 182 H C -0.073 175.319 175.328 0.106 0.000 0.977 182 H CA 0.188 56.293 56.048 0.095 0.000 1.179 182 H CB 0.621 30.436 29.762 0.088 0.000 1.458 182 H HN 0.578 nan 8.280 nan 0.000 0.531 183 E N 1.201 121.513 120.200 0.188 0.000 2.321 183 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 183 E C -1.032 175.654 176.600 0.144 0.000 0.902 183 E CA -0.668 55.826 56.400 0.157 0.000 0.758 183 E CB 2.136 31.913 29.700 0.128 0.000 1.213 183 E HN 0.207 nan 8.360 nan 0.000 0.426 184 I N -0.020 120.620 120.570 0.116 0.000 2.797 184 I HA 0.898 5.068 4.170 -0.000 0.000 0.307 184 I C -0.190 175.877 176.117 -0.083 0.000 1.033 184 I CA -0.948 60.378 61.300 0.044 0.000 1.071 184 I CB 2.196 40.220 38.000 0.040 0.000 1.255 184 I HN 0.504 nan 8.210 nan 0.000 0.445 185 G N 3.778 112.515 108.800 -0.106 0.000 2.609 185 G HA2 0.599 4.559 3.960 -0.000 0.000 0.308 185 G HA3 0.599 4.559 3.960 -0.000 0.000 0.308 185 G C -0.826 174.133 174.900 0.098 0.000 1.369 185 G CA -0.613 44.454 45.100 -0.054 0.000 0.958 185 G HN 0.891 nan 8.290 nan 0.000 0.499 186 V N 0.101 119.906 119.914 -0.182 0.000 2.815 186 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 186 V C 0.176 175.688 176.094 -0.971 0.000 1.064 186 V CA -1.380 60.767 62.300 -0.255 0.000 0.952 186 V CB 1.690 33.424 31.823 -0.149 0.000 1.020 186 V HN 0.808 nan 8.190 nan 0.000 0.439 187 H N 2.302 120.544 119.070 -1.379 0.000 3.034 187 H HA 0.060 4.616 4.556 -0.000 0.000 0.324 187 H C 1.003 175.876 175.328 -0.760 0.000 1.015 187 H CA 0.987 56.091 56.048 -1.573 0.000 1.429 187 H CB 1.328 30.431 29.762 -1.098 0.000 1.429 187 H HN 0.870 nan 8.280 nan 0.000 0.585 188 I N 4.225 124.433 120.570 -0.604 0.000 2.236 188 I HA -0.298 3.872 4.170 -0.000 0.000 0.249 188 I C 1.494 177.546 176.117 -0.107 0.000 1.102 188 I CA 1.551 62.667 61.300 -0.307 0.000 1.365 188 I CB -0.319 37.467 38.000 -0.356 0.000 1.051 188 I HN 0.615 nan 8.210 nan 0.000 0.420 189 D N -0.461 119.988 120.400 0.081 0.000 2.310 189 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 189 D C 2.023 178.272 176.300 -0.084 0.000 0.965 189 D CA 1.555 55.540 54.000 -0.024 0.000 0.879 189 D CB -0.239 40.505 40.800 -0.092 0.000 0.921 189 D HN 0.569 nan 8.370 nan 0.000 0.510 190 T N -2.821 111.678 114.554 -0.091 0.000 3.069 190 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 190 T C 0.755 175.446 174.700 -0.014 0.000 1.053 190 T CA -0.360 61.696 62.100 -0.073 0.000 0.964 190 T CB 0.364 69.181 68.868 -0.086 0.000 1.005 190 T HN 0.025 nan 8.240 nan 0.000 0.532 191 A N 2.219 125.042 122.820 0.004 0.000 2.316 191 A HA 0.667 4.987 4.320 -0.000 0.000 0.284 191 A C -0.097 177.509 177.584 0.037 0.000 1.115 191 A CA -0.545 51.563 52.037 0.118 0.000 0.812 191 A CB 0.366 19.467 19.000 0.169 0.000 1.064 191 A HN 0.713 nan 8.150 nan 0.000 0.489 192 D N -0.939 119.465 120.400 0.006 0.000 2.643 192 D HA 0.522 5.162 4.640 -0.000 0.000 0.283 192 D C 0.462 176.698 176.300 -0.107 0.000 1.242 192 D CA 0.023 53.997 54.000 -0.044 0.000 0.863 192 D CB 0.829 41.601 40.800 -0.047 0.000 1.382 192 D HN 0.463 nan 8.370 nan 0.000 0.444 193 A N 0.059 122.826 122.820 -0.088 0.000 1.902 193 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 193 A C 2.031 179.530 177.584 -0.141 0.000 1.181 193 A CA 2.218 54.191 52.037 -0.106 0.000 0.623 193 A CB -1.588 17.375 19.000 -0.061 0.000 0.818 193 A HN 0.685 nan 8.150 nan 0.000 0.443 194 G N -0.427 108.305 108.800 -0.114 0.000 2.418 194 G HA2 0.058 4.018 3.960 -0.000 0.000 0.217 194 G HA3 0.058 4.018 3.960 -0.000 0.000 0.217 194 G C 0.869 175.674 174.900 -0.158 0.000 1.158 194 G CA 0.948 45.981 45.100 -0.110 0.000 0.771 194 G HN 0.486 nan 8.290 nan 0.000 0.545 198 Q N 0.589 120.318 119.800 -0.117 0.000 2.050 198 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 198 Q C 1.831 177.806 176.000 -0.041 0.000 0.980 198 Q CA 2.437 58.200 55.803 -0.067 0.000 0.840 198 Q CB -0.151 28.550 28.738 -0.062 0.000 0.898 198 Q HN 0.502 nan 8.270 nan 0.000 0.424 199 V N 0.965 120.839 119.914 -0.066 0.000 2.295 199 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 199 V C 2.235 178.352 176.094 0.038 0.000 1.049 199 V CA 2.164 64.474 62.300 0.018 0.000 1.024 199 V CB -0.617 31.255 31.823 0.081 0.000 0.648 199 V HN 0.443 nan 8.190 nan 0.000 0.447 200 Q N -0.381 119.421 119.800 0.004 0.000 2.167 200 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 200 Q C 2.394 178.409 176.000 0.024 0.000 0.970 200 Q CA 1.411 57.233 55.803 0.031 0.000 0.855 200 Q CB -0.371 28.378 28.738 0.018 0.000 0.911 200 Q HN 0.677 nan 8.270 nan 0.000 0.438 201 A N 1.108 123.932 122.820 0.006 0.000 1.972 201 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 201 A C 2.128 179.726 177.584 0.023 0.000 1.169 201 A CA 1.531 53.574 52.037 0.009 0.000 0.635 201 A CB -0.456 18.543 19.000 -0.002 0.000 0.810 201 A HN 0.364 nan 8.150 nan 0.000 0.446 202 A N -1.984 120.856 122.820 0.034 0.000 2.238 202 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 202 A C 1.677 179.299 177.584 0.063 0.000 1.177 202 A CA 1.140 53.206 52.037 0.047 0.000 0.804 202 A CB -0.826 18.207 19.000 0.055 0.000 0.823 202 A HN 1.865 nan 8.150 nan 0.000 0.482 203 G N -1.371 107.467 108.800 0.063 0.000 2.141 203 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.231 203 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.231 203 G C -0.054 174.907 174.900 0.102 0.000 0.984 203 G CA 0.181 45.324 45.100 0.071 0.000 0.660 203 G HN 0.430 nan 8.290 nan 0.000 0.525 204 L N 0.680 121.972 121.223 0.116 0.000 2.334 204 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 204 L C -0.138 176.825 176.870 0.155 0.000 1.036 204 L CA -1.227 53.705 54.840 0.153 0.000 0.807 204 L CB 1.027 43.185 42.059 0.165 0.000 1.231 204 L HN -0.070 nan 8.230 nan 0.000 0.438 205 D N 1.245 121.743 120.400 0.164 0.000 2.372 205 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 205 D C -0.963 175.468 176.300 0.217 0.000 1.121 205 D CA 0.361 54.460 54.000 0.165 0.000 0.898 205 D CB 1.396 42.273 40.800 0.128 0.000 1.202 205 D HN 0.165 nan 8.370 nan 0.000 0.428 206 F N 0.838 120.819 119.950 0.050 0.000 2.507 206 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 206 F C 0.089 175.913 175.800 0.039 0.000 1.136 206 F CA -0.321 57.702 58.000 0.038 0.000 0.930 206 F CB 1.541 40.555 39.000 0.023 0.000 1.166 206 F HN 0.288 nan 8.300 nan 0.000 0.436 207 G N 3.149 111.624 108.800 -0.541 0.000 2.949 207 G HA2 0.645 4.605 3.960 -0.000 0.000 0.285 207 G HA3 0.645 4.605 3.960 -0.000 0.000 0.285 207 G C -1.917 172.647 174.900 -0.559 0.000 1.395 207 G CA -0.780 44.087 45.100 -0.389 0.000 0.901 207 G HN 0.823 nan 8.290 nan 0.000 0.519 208 C N -0.498 118.648 119.300 -0.257 0.000 3.044 208 C HA 0.935 5.395 4.460 -0.000 0.000 0.315 208 C C -1.059 173.884 174.990 -0.080 0.000 1.320 208 C CA -0.736 58.112 59.018 -0.283 0.000 1.582 208 C CB 1.489 29.054 27.740 -0.291 0.000 2.039 208 C HN 0.825 nan 8.230 nan 0.000 0.466 209 W N -1.419 119.733 121.300 -0.246 0.000 3.029 209 W HA 0.596 5.256 4.660 -0.000 0.000 0.339 209 W C 0.137 176.350 176.519 -0.511 0.000 1.198 209 W CA -0.699 56.471 57.345 -0.293 0.000 1.148 209 W CB 0.489 29.801 29.460 -0.247 0.000 1.451 209 W HN 1.525 nan 8.180 nan 0.000 0.564 210 A N -0.095 122.487 122.820 -0.397 0.000 2.925 210 A HA 0.059 4.379 4.320 -0.000 0.000 0.265 210 A C 0.201 177.137 177.584 -1.080 0.000 1.419 210 A CA 0.998 52.479 52.037 -0.926 0.000 0.807 210 A CB -1.953 16.529 19.000 -0.863 0.000 1.043 210 A HN 1.844 nan 8.150 nan 0.000 0.600 211 A N 0.321 122.718 122.820 -0.705 0.000 2.923 211 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 211 A C 0.800 178.236 177.584 -0.248 0.000 1.542 211 A CA 0.150 51.925 52.037 -0.437 0.000 1.225 211 A CB -0.330 18.437 19.000 -0.387 0.000 1.147 211 A HN 0.622 nan 8.150 nan 0.000 0.542 212 H N 0.810 119.840 119.070 -0.066 0.000 2.639 212 H HA 0.067 4.623 4.556 -0.000 0.000 0.267 212 H C 1.098 176.408 175.328 -0.029 0.000 0.958 212 H CA 1.275 57.309 56.048 -0.023 0.000 1.221 212 H CB 0.244 29.997 29.762 -0.015 0.000 1.446 212 H HN 0.655 nan 8.280 nan 0.000 0.512 213 T N -1.527 113.057 114.554 0.050 0.000 2.944 213 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 213 T C -1.882 172.803 174.700 -0.026 0.000 1.010 213 T CA -2.115 59.992 62.100 0.012 0.000 1.025 213 T CB 2.590 71.458 68.868 -0.001 0.000 1.079 213 T HN -0.234 nan 8.240 nan 0.000 0.516 214 P HA -0.150 nan 4.420 nan 0.000 0.216 214 P C 1.911 179.178 177.300 -0.055 0.000 1.150 214 P CA 1.557 64.639 63.100 -0.030 0.000 0.843 214 P CB -0.145 31.546 31.700 -0.014 0.000 0.787 215 S N -0.925 114.743 115.700 -0.052 0.000 2.383 215 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 215 S C 2.028 176.566 174.600 -0.103 0.000 1.026 215 S CA 1.007 59.169 58.200 -0.063 0.000 0.981 215 S CB -1.232 61.940 63.200 -0.046 0.000 0.818 215 S HN 0.220 nan 8.310 nan 0.000 0.472 216 Q N 0.718 120.443 119.800 -0.126 0.000 2.083 216 Q HA 0.141 4.481 4.340 -0.000 0.000 0.198 216 Q C 2.273 178.083 176.000 -0.316 0.000 0.969 216 Q CA 1.398 57.083 55.803 -0.196 0.000 0.838 216 Q CB -0.388 28.233 28.738 -0.194 0.000 0.900 216 Q HN 0.581 nan 8.270 nan 0.000 0.436 217 I N 0.339 120.720 120.570 -0.315 0.000 2.179 217 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 217 I C 2.211 178.089 176.117 -0.399 0.000 1.088 217 I CA 1.212 62.224 61.300 -0.481 0.000 1.357 217 I CB -0.350 37.515 38.000 -0.225 0.000 1.051 217 I HN 0.188 nan 8.210 nan 0.000 0.409 218 T N 0.432 114.857 114.554 -0.215 0.000 2.746 218 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 218 T C 1.938 176.538 174.700 -0.168 0.000 1.039 218 T CA 1.430 63.442 62.100 -0.146 0.000 1.142 218 T CB -0.179 68.656 68.868 -0.054 0.000 0.866 218 T HN 0.306 nan 8.240 nan 0.000 0.444 219 K N 0.990 121.285 120.400 -0.174 0.000 2.026 219 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 219 K C 2.533 179.023 176.600 -0.183 0.000 1.048 219 K CA 1.291 57.491 56.287 -0.146 0.000 0.929 219 K CB -0.341 32.079 32.500 -0.133 0.000 0.713 219 K HN 0.271 nan 8.250 nan 0.000 0.439 220 A N 1.474 124.108 122.820 -0.309 0.000 1.883 220 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 220 A C 2.170 179.619 177.584 -0.225 0.000 1.186 220 A CA 1.526 53.368 52.037 -0.324 0.000 0.624 220 A CB -0.694 17.856 19.000 -0.750 0.000 0.822 220 A HN 0.335 nan 8.150 nan 0.000 0.444 221 L N -0.651 120.380 121.223 -0.319 0.000 2.017 221 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 221 L C 2.222 178.850 176.870 -0.403 0.000 1.073 221 L CA 1.523 56.128 54.840 -0.392 0.000 0.745 221 L CB -0.715 40.973 42.059 -0.618 0.000 0.894 221 L HN 0.294 nan 8.230 nan 0.000 0.432 222 D N 0.179 120.435 120.400 -0.241 0.000 2.123 222 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 222 D C 2.343 178.658 176.300 0.025 0.000 0.992 222 D CA 1.223 55.241 54.000 0.030 0.000 0.833 222 D CB -0.169 40.668 40.800 0.061 0.000 0.954 222 D HN 0.266 nan 8.370 nan 0.000 0.455 223 L N -0.360 120.855 121.223 -0.013 0.000 2.275 223 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 223 L C 1.354 178.252 176.870 0.046 0.000 1.119 223 L CA 0.700 55.552 54.840 0.020 0.000 0.790 223 L CB -0.440 41.641 42.059 0.037 0.000 0.919 223 L HN 0.155 nan 8.230 nan 0.000 0.443 224 G N 0.931 109.754 108.800 0.038 0.000 2.225 224 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 224 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 224 G C 0.271 175.232 174.900 0.102 0.000 1.060 224 G CA 0.221 45.360 45.100 0.064 0.000 0.833 224 G HN 0.270 nan 8.290 nan 0.000 0.498 225 V N -2.277 117.711 119.914 0.123 0.000 3.096 225 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 225 V C 1.848 178.022 176.094 0.133 0.000 1.088 225 V CA 0.758 63.162 62.300 0.173 0.000 1.129 225 V CB 1.244 33.154 31.823 0.145 0.000 1.014 225 V HN 0.407 nan 8.190 nan 0.000 0.486 226 K N 1.901 122.369 120.400 0.114 0.000 2.063 226 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 226 K C 0.387 177.019 176.600 0.053 0.000 1.048 226 K CA 1.931 58.265 56.287 0.078 0.000 0.928 226 K CB 0.149 32.689 32.500 0.067 0.000 0.713 226 K HN 0.707 nan 8.250 nan 0.000 0.442 227 V N -0.184 119.758 119.914 0.046 0.000 3.167 227 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 227 V C -2.093 174.042 176.094 0.067 0.000 1.379 227 V CA -0.936 61.360 62.300 -0.006 0.000 1.019 227 V CB 1.714 33.513 31.823 -0.040 0.000 1.115 227 V HN 0.257 nan 8.190 nan 0.000 0.442 228 F N 1.813 121.737 119.950 -0.043 0.000 2.601 228 F HA 0.876 5.403 4.527 -0.000 0.000 0.309 228 F C -0.209 175.574 175.800 -0.029 0.000 1.089 228 F CA -0.328 57.633 58.000 -0.066 0.000 0.940 228 F CB 1.500 40.437 39.000 -0.105 0.000 1.273 228 F HN 0.615 nan 8.300 nan 0.000 0.450 229 T N -0.387 114.242 114.554 0.124 0.000 2.909 229 T HA 0.638 4.988 4.350 -0.000 0.000 0.286 229 T C -0.468 174.343 174.700 0.184 0.000 1.002 229 T CA -0.476 61.677 62.100 0.089 0.000 1.074 229 T CB 1.624 70.535 68.868 0.071 0.000 0.984 229 T HN 1.007 nan 8.240 nan 0.000 0.495 230 T N 0.526 115.224 114.554 0.240 0.000 2.956 230 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 230 T C -0.268 174.651 174.700 0.365 0.000 1.151 230 T CA -0.677 61.635 62.100 0.354 0.000 1.024 230 T CB 1.626 70.723 68.868 0.381 0.000 1.140 230 T HN 0.569 nan 8.240 nan 0.000 0.473 231 D N 2.462 123.108 120.400 0.411 0.000 2.355 231 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 231 D C 0.668 176.983 176.300 0.026 0.000 1.004 231 D CA 0.573 54.622 54.000 0.081 0.000 0.880 231 D CB 0.355 40.966 40.800 -0.316 0.000 0.911 231 D HN 0.388 nan 8.370 nan 0.000 0.528 232 R N 0.871 121.428 120.500 0.094 0.000 2.868 232 R HA 0.164 4.504 4.340 -0.000 0.000 0.289 232 R C -1.809 174.540 176.300 0.082 0.000 1.443 232 R CA -1.142 54.979 56.100 0.035 0.000 1.651 232 R CB 1.458 31.776 30.300 0.030 0.000 1.242 232 R HN 0.016 nan 8.270 nan 0.000 0.621 233 P HA -0.157 nan 4.420 nan 0.000 0.216 233 P C 0.948 178.305 177.300 0.096 0.000 1.150 233 P CA 1.390 64.555 63.100 0.109 0.000 0.837 233 P CB 0.325 32.101 31.700 0.127 0.000 0.786 234 T N 0.971 115.570 114.554 0.076 0.000 2.674 234 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 234 T C 1.868 176.603 174.700 0.059 0.000 1.039 234 T CA 1.292 63.432 62.100 0.067 0.000 1.150 234 T CB -0.980 67.913 68.868 0.041 0.000 0.864 234 T HN 0.021 nan 8.240 nan 0.000 0.427 235 L N 1.512 122.763 121.223 0.046 0.000 2.046 235 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 235 L C 2.628 179.549 176.870 0.084 0.000 1.077 235 L CA 1.984 56.855 54.840 0.051 0.000 0.747 235 L CB -1.077 41.002 42.059 0.035 0.000 0.896 235 L HN 0.231 nan 8.230 nan 0.000 0.432 236 A N -0.128 122.766 122.820 0.124 0.000 1.908 236 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 236 A C 2.287 179.968 177.584 0.161 0.000 1.181 236 A CA 2.337 54.493 52.037 0.200 0.000 0.627 236 A CB -0.986 18.190 19.000 0.294 0.000 0.818 236 A HN 0.548 nan 8.150 nan 0.000 0.445 237 I N -0.422 120.217 120.570 0.114 0.000 2.179 237 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 237 I C 2.995 179.165 176.117 0.087 0.000 1.088 237 I CA 1.068 62.425 61.300 0.094 0.000 1.357 237 I CB -0.391 37.659 38.000 0.082 0.000 1.051 237 I HN 0.376 nan 8.210 nan 0.000 0.409 238 A N 0.929 123.795 122.820 0.077 0.000 1.877 238 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 238 A C 2.302 179.930 177.584 0.073 0.000 1.186 238 A CA 1.449 53.525 52.037 0.066 0.000 0.620 238 A CB -0.864 18.167 19.000 0.052 0.000 0.822 238 A HN 0.380 nan 8.150 nan 0.000 0.443 239 L N -1.294 119.977 121.223 0.080 0.000 2.093 239 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 239 L C 2.796 179.734 176.870 0.113 0.000 1.085 239 L CA 1.629 56.519 54.840 0.084 0.000 0.755 239 L CB -0.423 41.674 42.059 0.063 0.000 0.904 239 L HN 0.465 nan 8.230 nan 0.000 0.435 240 R N -0.350 120.222 120.500 0.120 0.000 2.073 240 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 240 R C 2.253 178.634 176.300 0.135 0.000 1.134 240 R CA 2.019 58.197 56.100 0.130 0.000 0.952 240 R CB -0.262 30.113 30.300 0.125 0.000 0.850 240 R HN 0.217 nan 8.270 nan 0.000 0.433 241 T N 0.489 115.105 114.554 0.103 0.000 2.652 241 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 241 T C 2.112 176.862 174.700 0.082 0.000 1.039 241 T CA 2.120 64.269 62.100 0.083 0.000 1.153 241 T CB -0.480 68.427 68.868 0.064 0.000 0.863 241 T HN 0.657 nan 8.240 nan 0.000 0.428 242 E N 1.259 121.509 120.200 0.083 0.000 2.110 242 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 242 E C 1.920 178.567 176.600 0.078 0.000 0.988 242 E CA 1.628 58.068 56.400 0.067 0.000 0.804 242 E CB -1.147 28.589 29.700 0.059 0.000 0.745 242 E HN 0.745 nan 8.360 nan 0.000 0.458 243 H N 0.330 119.417 119.070 0.028 0.000 2.389 243 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 243 H C 1.201 176.545 175.328 0.027 0.000 1.081 243 H CA 0.995 57.059 56.048 0.026 0.000 1.345 243 H CB 0.194 29.975 29.762 0.032 0.000 1.393 243 H HN 0.287 nan 8.280 nan 0.000 0.520 247 A N 1.738 124.477 122.820 -0.135 0.000 2.019 247 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 247 A C 1.637 179.202 177.584 -0.033 0.000 1.164 247 A CA 1.490 53.478 52.037 -0.082 0.000 0.644 247 A CB -0.549 18.434 19.000 -0.028 0.000 0.805 247 A HN 0.333 nan 8.150 nan 0.000 0.449 248 S N 0.000 115.686 115.700 -0.024 0.000 2.498 248 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 248 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 248 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517