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 2xt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPAKTLESKD YCGESFVSED RSGQSLESIR FEDCTFRQCN FTEAELNRCK DATA SEQUENCE FRECEFVDCN LSLISIPQTS FMEVRFVDCK MLGVNWTSAQ XXXXXXAGAL DATA SEQUENCE SFERCILNDS LFYGLYLAGV KMVECRIHDA NFTEADCEDA DFTQSDLKGS DATA SEQUENCE TFHNTKLTGA SFIDAVNYHI DIFHNDIKRA RFSLPEAASL LNSLDIELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 P HA 0.551 nan 4.420 nan 0.000 0.266 2 P C -0.987 176.323 177.300 0.018 0.000 1.195 2 P CA -0.387 62.719 63.100 0.011 0.000 0.768 2 P CB 0.442 32.151 31.700 0.015 0.000 0.838 3 A N 2.347 125.179 122.820 0.019 0.000 2.304 3 A HA 0.366 4.685 4.320 -0.001 0.000 0.271 3 A C 0.411 178.028 177.584 0.055 0.000 1.091 3 A CA -0.747 51.312 52.037 0.035 0.000 0.812 3 A CB 0.113 19.129 19.000 0.026 0.000 1.056 3 A HN 0.714 nan 8.150 nan 0.000 0.489 4 K N 0.742 121.188 120.400 0.078 0.000 2.527 4 K HA 0.087 4.407 4.320 -0.001 0.000 0.278 4 K C 0.126 176.789 176.600 0.105 0.000 0.981 4 K CA 0.633 56.975 56.287 0.092 0.000 1.009 4 K CB 0.151 32.718 32.500 0.113 0.000 0.895 4 K HN 0.533 nan 8.250 nan 0.000 0.493 5 T N 3.686 118.300 114.554 0.099 0.000 2.901 5 T HA 0.155 4.504 4.350 -0.001 0.000 0.301 5 T C 0.202 174.994 174.700 0.153 0.000 1.012 5 T CA -0.657 61.506 62.100 0.105 0.000 1.135 5 T CB 0.096 69.014 68.868 0.083 0.000 0.936 5 T HN 0.534 nan 8.240 nan 0.000 0.539 6 L N 5.790 127.112 121.223 0.165 0.000 2.512 6 L HA 0.262 4.602 4.340 -0.001 0.000 0.247 6 L C 1.432 178.469 176.870 0.278 0.000 1.204 6 L CA -0.302 54.687 54.840 0.247 0.000 1.153 6 L CB 0.082 42.251 42.059 0.182 0.000 1.415 6 L HN 0.824 nan 8.230 nan 0.000 0.406 7 E N 0.055 120.404 120.200 0.249 0.000 2.110 7 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 7 E C 1.128 177.785 176.600 0.095 0.000 0.988 7 E CA 0.714 57.199 56.400 0.142 0.000 0.804 7 E CB 0.188 29.948 29.700 0.100 0.000 0.745 7 E HN 0.463 nan 8.360 nan 0.000 0.458 8 S N -0.313 115.442 115.700 0.091 0.000 2.617 8 S HA 0.094 4.563 4.470 -0.001 0.000 0.269 8 S C 0.621 175.135 174.600 -0.143 0.000 1.292 8 S CA -0.525 57.563 58.200 -0.187 0.000 1.010 8 S CB 0.606 63.409 63.200 -0.661 0.000 0.944 8 S HN -0.102 nan 8.310 nan 0.000 0.536 9 K N 1.699 121.972 120.400 -0.212 0.000 2.358 9 K HA 0.370 4.689 4.320 -0.001 0.000 0.197 9 K C -0.694 175.729 176.600 -0.295 0.000 1.025 9 K CA 0.174 56.349 56.287 -0.188 0.000 1.104 9 K CB 0.067 32.494 32.500 -0.121 0.000 0.855 9 K HN 0.524 nan 8.250 nan 0.000 0.531 10 D N 0.001 120.132 120.400 -0.448 0.000 2.757 10 D HA 0.251 4.890 4.640 -0.001 0.000 0.249 10 D C -1.004 174.861 176.300 -0.725 0.000 1.168 10 D CA -0.400 53.336 54.000 -0.440 0.000 0.870 10 D CB 1.425 42.056 40.800 -0.281 0.000 1.411 10 D HN -0.131 nan 8.370 nan 0.000 0.525 11 Y N 0.213 120.393 120.300 -0.201 0.000 2.499 11 Y HA 0.507 5.056 4.550 -0.001 0.000 0.347 11 Y C -0.054 175.881 175.900 0.058 0.000 0.987 11 Y CA -0.787 57.310 58.100 -0.006 0.000 1.044 11 Y CB 2.218 40.794 38.460 0.194 0.000 1.245 11 Y HN 0.294 nan 8.280 nan 0.000 0.461 12 C N 0.894 120.313 119.300 0.199 0.000 2.880 12 C HA 0.569 5.029 4.460 -0.001 0.000 0.320 12 C C 1.073 176.119 174.990 0.094 0.000 1.176 12 C CA 0.108 59.199 59.018 0.122 0.000 1.390 12 C CB 0.819 28.585 27.740 0.044 0.000 1.846 12 C HN 1.151 nan 8.230 nan 0.000 0.478 13 G N 3.223 112.063 108.800 0.068 0.000 2.230 13 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.270 13 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.270 13 G C 0.059 174.939 174.900 -0.033 0.000 0.987 13 G CA 1.268 46.377 45.100 0.015 0.000 0.664 13 G HN 0.948 nan 8.290 nan 0.000 0.539 14 E N 0.520 120.708 120.200 -0.020 0.000 2.354 14 E HA 0.547 4.897 4.350 -0.001 0.000 0.269 14 E C 0.113 176.485 176.600 -0.380 0.000 1.036 14 E CA -0.149 56.128 56.400 -0.205 0.000 0.876 14 E CB 0.498 30.079 29.700 -0.199 0.000 1.009 14 E HN 0.192 nan 8.360 nan 0.000 0.416 15 S N 2.974 118.375 115.700 -0.499 0.000 2.509 15 S HA 0.524 4.994 4.470 -0.001 0.000 0.297 15 S C -1.086 173.113 174.600 -0.668 0.000 1.118 15 S CA -0.592 57.336 58.200 -0.453 0.000 1.074 15 S CB 0.550 63.598 63.200 -0.252 0.000 1.038 15 S HN 0.373 nan 8.310 nan 0.000 0.498 16 F N 1.497 121.255 119.950 -0.320 0.000 2.610 16 F HA 0.437 4.963 4.527 -0.001 0.000 0.355 16 F C -0.533 175.223 175.800 -0.073 0.000 1.140 16 F CA -0.734 57.144 58.000 -0.203 0.000 1.037 16 F CB 1.322 40.153 39.000 -0.281 0.000 1.287 16 F HN 0.204 nan 8.300 nan 0.000 0.457 17 V N 1.942 121.911 119.914 0.092 0.000 2.448 17 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 17 V C 0.525 176.664 176.094 0.075 0.000 1.025 17 V CA -0.872 61.473 62.300 0.074 0.000 0.859 17 V CB 1.459 33.294 31.823 0.020 0.000 0.988 17 V HN 0.823 nan 8.190 nan 0.000 0.431 18 S N 2.379 118.127 115.700 0.081 0.000 3.476 18 S HA -0.171 4.298 4.470 -0.001 0.000 0.309 18 S C 0.397 175.017 174.600 0.033 0.000 1.222 18 S CA 1.146 59.377 58.200 0.053 0.000 0.922 18 S CB -0.805 62.417 63.200 0.036 0.000 1.023 18 S HN 0.912 nan 8.310 nan 0.000 0.591 19 E N 1.529 121.752 120.200 0.038 0.000 2.289 19 E HA 0.205 4.554 4.350 -0.001 0.000 0.278 19 E C -0.256 176.281 176.600 -0.104 0.000 1.032 19 E CA -0.530 55.867 56.400 -0.006 0.000 0.854 19 E CB 0.579 30.302 29.700 0.039 0.000 1.046 19 E HN 0.141 nan 8.360 nan 0.000 0.409 20 D N 2.799 123.143 120.400 -0.093 0.000 2.380 20 D HA 0.067 4.706 4.640 -0.001 0.000 0.230 20 D C 0.023 176.221 176.300 -0.171 0.000 1.154 20 D CA -0.191 53.730 54.000 -0.131 0.000 0.859 20 D CB 0.431 41.191 40.800 -0.067 0.000 1.045 20 D HN 0.297 nan 8.370 nan 0.000 0.495 21 R N 2.094 122.403 120.500 -0.318 0.000 2.507 21 R HA 0.135 4.475 4.340 -0.001 0.000 0.298 21 R C 0.285 176.495 176.300 -0.149 0.000 0.999 21 R CA -0.346 55.588 56.100 -0.276 0.000 1.082 21 R CB 0.125 30.132 30.300 -0.488 0.000 1.246 21 R HN 0.291 nan 8.270 nan 0.000 0.553 22 S N -0.058 115.576 115.700 -0.110 0.000 2.558 22 S HA 0.162 4.631 4.470 -0.001 0.000 0.287 22 S C 1.455 176.049 174.600 -0.010 0.000 1.321 22 S CA 0.553 58.731 58.200 -0.037 0.000 1.048 22 S CB 0.715 63.898 63.200 -0.028 0.000 0.844 22 S HN 0.581 nan 8.310 nan 0.000 0.512 23 G N 1.028 109.834 108.800 0.010 0.000 2.196 23 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.268 23 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.268 23 G C -0.017 174.898 174.900 0.026 0.000 0.975 23 G CA 0.574 45.682 45.100 0.014 0.000 0.648 23 G HN 0.755 nan 8.290 nan 0.000 0.538 24 Q N 0.409 120.231 119.800 0.038 0.000 2.340 24 Q HA 0.506 4.846 4.340 -0.001 0.000 0.249 24 Q C -0.194 175.848 176.000 0.071 0.000 0.957 24 Q CA 0.184 56.019 55.803 0.053 0.000 0.882 24 Q CB 0.994 29.765 28.738 0.057 0.000 1.235 24 Q HN 0.279 nan 8.270 nan 0.000 0.439 25 S N 2.405 118.143 115.700 0.064 0.000 2.422 25 S HA 0.373 4.842 4.470 -0.001 0.000 0.308 25 S C -0.816 173.836 174.600 0.086 0.000 1.097 25 S CA -0.664 57.575 58.200 0.065 0.000 1.099 25 S CB 0.392 63.619 63.200 0.045 0.000 0.976 25 S HN 0.274 nan 8.310 nan 0.000 0.471 26 L N 3.718 125.006 121.223 0.109 0.000 2.287 26 L HA 0.427 4.767 4.340 -0.001 0.000 0.287 26 L C 0.310 177.233 176.870 0.088 0.000 1.022 26 L CA -0.071 54.845 54.840 0.127 0.000 0.814 26 L CB 0.852 43.033 42.059 0.204 0.000 1.217 26 L HN 0.496 nan 8.230 nan 0.000 0.420 27 E N 2.534 122.772 120.200 0.063 0.000 2.055 27 E HA 0.315 4.664 4.350 -0.001 0.000 0.274 27 E C -0.050 176.556 176.600 0.011 0.000 0.949 27 E CA -0.221 56.199 56.400 0.033 0.000 0.775 27 E CB 1.158 30.873 29.700 0.026 0.000 1.097 27 E HN 0.568 nan 8.360 nan 0.000 0.404 28 S N 1.399 117.097 115.700 -0.003 0.000 3.698 28 S HA -0.188 4.281 4.470 -0.001 0.000 0.338 28 S C 0.527 175.082 174.600 -0.075 0.000 1.089 28 S CA 0.348 58.527 58.200 -0.035 0.000 0.991 28 S CB -1.665 61.518 63.200 -0.029 0.000 0.909 28 S HN 0.501 nan 8.310 nan 0.000 0.485 29 I N 0.941 121.458 120.570 -0.089 0.000 2.472 29 I HA 0.361 4.530 4.170 -0.001 0.000 0.290 29 I C 0.792 176.701 176.117 -0.347 0.000 1.016 29 I CA -0.261 60.910 61.300 -0.216 0.000 1.348 29 I CB 0.866 38.739 38.000 -0.212 0.000 1.417 29 I HN 0.084 nan 8.210 nan 0.000 0.521 30 R N 5.207 125.457 120.500 -0.416 0.000 2.343 30 R HA 0.557 4.897 4.340 -0.001 0.000 0.320 30 R C -1.463 174.575 176.300 -0.437 0.000 0.956 30 R CA -0.414 55.480 56.100 -0.343 0.000 0.836 30 R CB 1.395 31.581 30.300 -0.189 0.000 1.151 30 R HN 0.353 nan 8.270 nan 0.000 0.450 31 F N 0.985 120.828 119.950 -0.178 0.000 2.469 31 F HA 0.385 4.911 4.527 -0.001 0.000 0.332 31 F C 0.356 176.196 175.800 0.066 0.000 1.103 31 F CA -0.678 57.335 58.000 0.021 0.000 0.979 31 F CB 1.979 41.008 39.000 0.048 0.000 1.137 31 F HN 0.384 nan 8.300 nan 0.000 0.463 32 E N 2.278 122.642 120.200 0.274 0.000 2.256 32 E HA 0.136 4.485 4.350 -0.001 0.000 0.268 32 E C -0.935 175.772 176.600 0.180 0.000 0.877 32 E CA -0.552 55.963 56.400 0.192 0.000 0.757 32 E CB 1.312 31.076 29.700 0.106 0.000 1.183 32 E HN 0.695 nan 8.360 nan 0.000 0.418 33 D N 2.706 123.195 120.400 0.149 0.000 2.740 33 D HA -0.188 4.451 4.640 -0.001 0.000 0.231 33 D C -1.251 175.104 176.300 0.092 0.000 1.194 33 D CA 0.605 54.663 54.000 0.098 0.000 0.673 33 D CB -0.810 40.026 40.800 0.061 0.000 0.995 33 D HN 0.306 nan 8.370 nan 0.000 0.411 34 C N 0.243 119.620 119.300 0.128 0.000 2.529 34 C HA 0.654 5.114 4.460 -0.001 0.000 0.329 34 C C 0.571 175.476 174.990 -0.141 0.000 1.194 34 C CA -0.473 58.564 59.018 0.033 0.000 1.779 34 C CB 2.069 29.935 27.740 0.210 0.000 2.322 34 C HN 0.373 nan 8.230 nan 0.000 0.500 35 T N 1.826 116.189 114.554 -0.319 0.000 2.856 35 T HA 0.640 4.990 4.350 -0.001 0.000 0.283 35 T C -1.086 173.283 174.700 -0.550 0.000 1.008 35 T CA -0.098 61.817 62.100 -0.309 0.000 0.997 35 T CB 0.670 69.440 68.868 -0.163 0.000 0.992 35 T HN 0.395 nan 8.240 nan 0.000 0.454 36 F N 2.280 122.120 119.950 -0.184 0.000 2.496 36 F HA 0.471 4.998 4.527 -0.001 0.000 0.341 36 F C 0.647 176.475 175.800 0.047 0.000 1.134 36 F CA -1.077 56.891 58.000 -0.052 0.000 0.968 36 F CB 1.263 40.141 39.000 -0.203 0.000 1.205 36 F HN 0.077 nan 8.300 nan 0.000 0.436 37 R N 2.956 123.576 120.500 0.200 0.000 2.393 37 R HA 0.294 4.633 4.340 -0.001 0.000 0.310 37 R C 0.091 176.494 176.300 0.171 0.000 0.968 37 R CA -0.450 55.741 56.100 0.153 0.000 0.867 37 R CB 1.549 31.896 30.300 0.078 0.000 1.124 37 R HN 0.746 nan 8.270 nan 0.000 0.450 38 Q N -0.512 119.384 119.800 0.161 0.000 2.461 38 Q HA -0.223 4.116 4.340 -0.001 0.000 0.273 38 Q C -0.445 175.630 176.000 0.124 0.000 1.163 38 Q CA 0.807 56.685 55.803 0.125 0.000 0.929 38 Q CB -2.162 26.626 28.738 0.083 0.000 1.334 38 Q HN 0.590 nan 8.270 nan 0.000 0.499 39 C N 1.273 120.689 119.300 0.193 0.000 2.405 39 C HA 0.425 4.884 4.460 -0.001 0.000 0.365 39 C C 1.058 176.073 174.990 0.042 0.000 1.233 39 C CA -0.696 58.389 59.018 0.112 0.000 2.230 39 C CB 0.965 28.857 27.740 0.254 0.000 2.443 39 C HN 0.333 nan 8.230 nan 0.000 0.556 40 N N 0.990 119.592 118.700 -0.162 0.000 2.424 40 N HA 0.412 5.151 4.740 -0.001 0.000 0.271 40 N C -0.906 174.383 175.510 -0.369 0.000 0.985 40 N CA -0.187 52.784 53.050 -0.132 0.000 0.921 40 N CB 0.722 39.163 38.487 -0.078 0.000 1.149 40 N HN 0.602 nan 8.380 nan 0.000 0.492 41 F N 0.382 120.330 119.950 -0.004 0.000 2.698 41 F HA 0.185 4.712 4.527 -0.001 0.000 0.304 41 F C 0.969 176.742 175.800 -0.044 0.000 1.108 41 F CA -0.383 57.598 58.000 -0.032 0.000 1.263 41 F CB 0.387 39.344 39.000 -0.071 0.000 1.013 41 F HN 0.198 nan 8.300 nan 0.000 0.532 42 T N 1.950 116.556 114.554 0.085 0.000 2.819 42 T HA -0.119 4.231 4.350 -0.001 0.000 0.282 42 T C 0.821 175.539 174.700 0.031 0.000 1.013 42 T CA 0.772 62.895 62.100 0.039 0.000 1.159 42 T CB -0.084 68.792 68.868 0.014 0.000 1.007 42 T HN 0.488 nan 8.240 nan 0.000 0.514 43 E N -1.224 118.982 120.200 0.011 0.000 2.805 43 E HA -0.275 4.075 4.350 -0.001 0.000 0.266 43 E C 0.411 177.022 176.600 0.018 0.000 1.092 43 E CA 0.298 56.699 56.400 0.000 0.000 0.781 43 E CB -1.420 28.277 29.700 -0.005 0.000 1.379 43 E HN 0.826 nan 8.360 nan 0.000 0.433 44 A N 0.989 123.841 122.820 0.053 0.000 2.313 44 A HA 0.325 4.644 4.320 -0.001 0.000 0.261 44 A C 0.244 177.853 177.584 0.042 0.000 1.090 44 A CA -0.071 52.015 52.037 0.081 0.000 0.807 44 A CB 0.458 19.577 19.000 0.198 0.000 1.055 44 A HN 0.206 nan 8.150 nan 0.000 0.492 45 E N 0.832 121.060 120.200 0.048 0.000 2.129 45 E HA 0.425 4.774 4.350 -0.001 0.000 0.268 45 E C -1.378 175.252 176.600 0.050 0.000 0.900 45 E CA -0.237 56.178 56.400 0.024 0.000 0.755 45 E CB 1.468 31.179 29.700 0.018 0.000 1.117 45 E HN 0.494 nan 8.360 nan 0.000 0.410 46 L N 3.380 124.623 121.223 0.034 0.000 2.314 46 L HA 0.341 4.681 4.340 -0.001 0.000 0.275 46 L C -0.123 176.775 176.870 0.046 0.000 1.068 46 L CA -0.743 54.143 54.840 0.077 0.000 0.894 46 L CB -0.198 41.929 42.059 0.114 0.000 1.275 46 L HN 0.408 nan 8.230 nan 0.000 0.432 47 N N 3.630 122.354 118.700 0.041 0.000 2.414 47 N HA 0.202 4.942 4.740 -0.001 0.000 0.256 47 N C 0.324 175.843 175.510 0.015 0.000 1.029 47 N CA -0.256 52.807 53.050 0.021 0.000 0.948 47 N CB 0.448 38.946 38.487 0.018 0.000 1.102 47 N HN 0.387 nan 8.380 nan 0.000 0.496 48 R N 0.746 121.250 120.500 0.007 0.000 3.627 48 R HA -0.212 4.127 4.340 -0.001 0.000 0.281 48 R C -0.428 175.858 176.300 -0.024 0.000 1.140 48 R CA 0.405 56.502 56.100 -0.004 0.000 0.761 48 R CB -2.801 27.497 30.300 -0.004 0.000 1.181 48 R HN 0.449 nan 8.270 nan 0.000 0.472 49 C N 0.664 119.950 119.300 -0.023 0.000 2.534 49 C HA 0.356 4.816 4.460 -0.001 0.000 0.385 49 C C 1.014 175.921 174.990 -0.138 0.000 1.264 49 C CA -0.445 58.523 59.018 -0.082 0.000 2.342 49 C CB 0.971 28.694 27.740 -0.029 0.000 2.564 49 C HN 0.279 nan 8.230 nan 0.000 0.603 50 K N 0.923 121.187 120.400 -0.227 0.000 2.270 50 K HA 0.609 4.928 4.320 -0.001 0.000 0.255 50 K C -1.536 174.903 176.600 -0.268 0.000 0.936 50 K CA -0.093 56.096 56.287 -0.163 0.000 0.809 50 K CB 1.412 33.863 32.500 -0.082 0.000 1.131 50 K HN 0.500 nan 8.250 nan 0.000 0.427 51 F N 1.984 121.909 119.950 -0.043 0.000 2.499 51 F HA 0.426 4.952 4.527 -0.001 0.000 0.333 51 F C 0.143 176.026 175.800 0.137 0.000 1.138 51 F CA -0.772 57.291 58.000 0.106 0.000 0.945 51 F CB 1.793 40.855 39.000 0.103 0.000 1.181 51 F HN 0.273 nan 8.300 nan 0.000 0.435 52 R N 2.557 123.232 120.500 0.292 0.000 2.740 52 R HA 0.318 4.657 4.340 -0.001 0.000 0.282 52 R C -0.495 175.925 176.300 0.201 0.000 0.969 52 R CA -0.547 55.681 56.100 0.213 0.000 0.918 52 R CB 1.146 31.529 30.300 0.137 0.000 1.175 52 R HN 0.693 nan 8.270 nan 0.000 0.464 53 E N 1.547 121.838 120.200 0.151 0.000 1.822 53 E HA -0.274 4.075 4.350 -0.001 0.000 0.168 53 E C -0.819 175.855 176.600 0.124 0.000 1.351 53 E CA 0.656 57.123 56.400 0.110 0.000 0.547 53 E CB -1.293 28.454 29.700 0.079 0.000 1.036 53 E HN 0.436 nan 8.360 nan 0.000 0.280 54 C N 0.671 120.058 119.300 0.144 0.000 2.719 54 C HA 0.603 5.062 4.460 -0.001 0.000 0.327 54 C C 0.454 175.435 174.990 -0.015 0.000 1.238 54 C CA -0.623 58.468 59.018 0.123 0.000 1.727 54 C CB 2.091 30.016 27.740 0.308 0.000 2.256 54 C HN 0.670 nan 8.230 nan 0.000 0.489 55 E N 0.452 120.580 120.200 -0.119 0.000 2.275 55 E HA 0.577 4.926 4.350 -0.001 0.000 0.270 55 E C -1.949 174.505 176.600 -0.244 0.000 0.882 55 E CA -0.293 56.021 56.400 -0.142 0.000 0.758 55 E CB 1.105 30.763 29.700 -0.071 0.000 1.195 55 E HN 0.550 nan 8.360 nan 0.000 0.419 56 F N 3.033 122.904 119.950 -0.131 0.000 2.426 56 F HA 0.433 4.960 4.527 -0.001 0.000 0.348 56 F C -0.397 175.448 175.800 0.075 0.000 1.124 56 F CA -0.869 57.147 58.000 0.027 0.000 1.008 56 F CB 1.759 40.741 39.000 -0.030 0.000 1.139 56 F HN 0.106 nan 8.300 nan 0.000 0.452 57 V N 2.616 122.684 119.914 0.257 0.000 2.483 57 V HA 0.295 4.414 4.120 -0.001 0.000 0.297 57 V C -0.438 175.772 176.094 0.192 0.000 1.027 57 V CA -1.141 61.270 62.300 0.184 0.000 0.855 57 V CB 1.423 33.315 31.823 0.115 0.000 0.995 57 V HN 0.833 nan 8.190 nan 0.000 0.424 58 D N 1.495 121.997 120.400 0.170 0.000 2.945 58 D HA -0.171 4.468 4.640 -0.001 0.000 0.225 58 D C 0.130 176.530 176.300 0.167 0.000 1.158 58 D CA 0.790 54.875 54.000 0.142 0.000 0.805 58 D CB -0.968 39.898 40.800 0.110 0.000 1.098 58 D HN 0.638 nan 8.370 nan 0.000 0.426 59 C N 0.748 120.182 119.300 0.224 0.000 2.370 59 C HA 0.440 4.899 4.460 -0.001 0.000 0.354 59 C C 0.960 176.066 174.990 0.193 0.000 1.218 59 C CA -0.981 58.194 59.018 0.263 0.000 2.154 59 C CB 1.232 29.230 27.740 0.429 0.000 2.391 59 C HN 0.266 nan 8.230 nan 0.000 0.540 60 N N 1.470 120.272 118.700 0.170 0.000 2.419 60 N HA 0.425 5.164 4.740 -0.001 0.000 0.264 60 N C -0.227 175.365 175.510 0.137 0.000 1.031 60 N CA -0.239 52.879 53.050 0.114 0.000 0.951 60 N CB 0.421 38.952 38.487 0.074 0.000 1.101 60 N HN 0.628 nan 8.380 nan 0.000 0.488 61 L N 1.282 122.532 121.223 0.045 0.000 3.069 61 L HA 0.313 4.653 4.340 -0.001 0.000 0.271 61 L C 0.246 177.076 176.870 -0.067 0.000 1.201 61 L CA -0.206 54.614 54.840 -0.033 0.000 1.015 61 L CB 0.195 42.126 42.059 -0.213 0.000 1.371 61 L HN 0.335 nan 8.230 nan 0.000 0.574 62 S N 1.285 116.967 115.700 -0.030 0.000 2.563 62 S HA 0.113 4.582 4.470 -0.001 0.000 0.294 62 S C 1.250 175.819 174.600 -0.053 0.000 1.279 62 S CA -0.059 58.114 58.200 -0.044 0.000 1.069 62 S CB 0.398 63.584 63.200 -0.024 0.000 0.828 62 S HN 0.378 nan 8.310 nan 0.000 0.497 63 L N -0.063 121.113 121.223 -0.078 0.000 4.813 63 L HA -0.224 4.116 4.340 -0.001 0.000 0.434 63 L C 0.614 177.433 176.870 -0.085 0.000 1.106 63 L CA 0.005 54.798 54.840 -0.078 0.000 0.991 63 L CB -1.668 40.361 42.059 -0.051 0.000 2.005 63 L HN 0.649 nan 8.230 nan 0.000 0.817 64 I N 0.914 121.421 120.570 -0.104 0.000 2.880 64 I HA -0.054 4.115 4.170 -0.001 0.000 0.296 64 I C 1.080 177.100 176.117 -0.162 0.000 1.220 64 I CA 0.986 62.213 61.300 -0.121 0.000 1.435 64 I CB 0.945 38.836 38.000 -0.182 0.000 1.339 64 I HN 0.230 nan 8.210 nan 0.000 0.583 65 S N 7.778 123.406 115.700 -0.119 0.000 2.433 65 S HA 0.497 4.967 4.470 -0.001 0.000 0.310 65 S C -0.028 174.499 174.600 -0.122 0.000 1.097 65 S CA -0.879 57.247 58.200 -0.123 0.000 1.103 65 S CB 0.673 63.829 63.200 -0.072 0.000 0.992 65 S HN 0.509 nan 8.310 nan 0.000 0.469 66 I N 2.500 122.970 120.570 -0.167 0.000 3.266 66 I HA 0.459 4.628 4.170 -0.001 0.000 0.346 66 I C -2.531 173.550 176.117 -0.060 0.000 1.458 66 I CA -2.357 58.867 61.300 -0.127 0.000 0.997 66 I CB 0.638 38.503 38.000 -0.225 0.000 1.733 66 I HN 0.322 nan 8.210 nan 0.000 0.507 67 P HA -0.021 nan 4.420 nan 0.000 0.261 67 P C -0.165 177.142 177.300 0.013 0.000 1.203 67 P CA 0.841 63.936 63.100 -0.008 0.000 0.767 67 P CB 0.767 32.461 31.700 -0.009 0.000 0.785 68 Q N -0.832 118.989 119.800 0.036 0.000 2.481 68 Q HA -0.152 4.188 4.340 -0.001 0.000 0.272 68 Q C -0.281 175.740 176.000 0.035 0.000 1.157 68 Q CA 0.880 56.711 55.803 0.046 0.000 0.935 68 Q CB -2.363 26.394 28.738 0.032 0.000 1.338 68 Q HN 0.524 nan 8.270 nan 0.000 0.494 69 T N 0.799 115.372 114.554 0.032 0.000 2.875 69 T HA 0.453 4.803 4.350 -0.001 0.000 0.284 69 T C 0.204 174.897 174.700 -0.013 0.000 0.995 69 T CA -0.081 62.007 62.100 -0.020 0.000 1.060 69 T CB 1.427 70.263 68.868 -0.054 0.000 0.967 69 T HN 0.322 nan 8.240 nan 0.000 0.476 70 S N 1.909 117.556 115.700 -0.088 0.000 2.501 70 S HA 0.779 5.249 4.470 -0.001 0.000 0.301 70 S C -1.123 173.395 174.600 -0.137 0.000 1.096 70 S CA -0.839 57.378 58.200 0.028 0.000 1.063 70 S CB 0.632 63.880 63.200 0.081 0.000 1.042 70 S HN 0.482 nan 8.310 nan 0.000 0.494 71 F N 2.110 122.261 119.950 0.335 0.000 2.499 71 F HA 0.553 5.079 4.527 -0.001 0.000 0.333 71 F C -0.023 175.931 175.800 0.257 0.000 1.138 71 F CA -0.831 57.370 58.000 0.335 0.000 0.945 71 F CB 2.023 41.236 39.000 0.354 0.000 1.181 71 F HN 0.279 nan 8.300 nan 0.000 0.435 72 M N 3.232 123.040 119.600 0.348 0.000 2.190 72 M HA 0.298 4.778 4.480 -0.001 0.000 0.312 72 M C -0.129 176.289 176.300 0.196 0.000 0.990 72 M CA -0.561 54.882 55.300 0.239 0.000 0.927 72 M CB 1.643 34.350 32.600 0.179 0.000 1.571 72 M HN 0.631 nan 8.290 nan 0.000 0.427 73 E N 0.558 120.845 120.200 0.145 0.000 2.320 73 E HA -0.126 4.223 4.350 -0.001 0.000 0.234 73 E C -1.087 175.559 176.600 0.077 0.000 1.183 73 E CA 0.300 56.755 56.400 0.091 0.000 0.713 73 E CB -1.744 28.005 29.700 0.081 0.000 1.226 73 E HN 0.479 nan 8.360 nan 0.000 0.382 74 V N 0.763 120.713 119.914 0.059 0.000 2.513 74 V HA 0.421 4.540 4.120 -0.001 0.000 0.299 74 V C 0.679 176.602 176.094 -0.285 0.000 1.035 74 V CA -0.499 61.762 62.300 -0.064 0.000 0.889 74 V CB 2.030 33.868 31.823 0.024 0.000 0.988 74 V HN 0.126 nan 8.190 nan 0.000 0.440 75 R N 3.401 123.693 120.500 -0.346 0.000 2.437 75 R HA 0.577 4.917 4.340 -0.001 0.000 0.310 75 R C -1.678 174.345 176.300 -0.461 0.000 0.955 75 R CA -0.408 55.500 56.100 -0.320 0.000 0.851 75 R CB 1.751 31.972 30.300 -0.131 0.000 1.161 75 R HN 0.544 nan 8.270 nan 0.000 0.446 76 F N 2.506 122.349 119.950 -0.179 0.000 2.402 76 F HA 0.364 4.890 4.527 -0.001 0.000 0.355 76 F C -0.089 175.712 175.800 0.002 0.000 1.123 76 F CA -0.890 57.051 58.000 -0.098 0.000 1.021 76 F CB 1.775 40.600 39.000 -0.292 0.000 1.160 76 F HN 0.031 nan 8.300 nan 0.000 0.451 77 V N 2.468 122.503 119.914 0.202 0.000 2.444 77 V HA 0.288 4.407 4.120 -0.001 0.000 0.294 77 V C -0.399 175.786 176.094 0.152 0.000 1.022 77 V CA -1.344 61.045 62.300 0.148 0.000 0.850 77 V CB 1.402 33.283 31.823 0.097 0.000 0.992 77 V HN 0.813 nan 8.190 nan 0.000 0.426 78 D N 1.751 122.231 120.400 0.134 0.000 2.689 78 D HA -0.183 4.456 4.640 -0.001 0.000 0.237 78 D C 0.061 176.436 176.300 0.125 0.000 1.148 78 D CA 0.668 54.736 54.000 0.112 0.000 0.656 78 D CB -0.611 40.243 40.800 0.090 0.000 1.050 78 D HN 0.624 nan 8.370 nan 0.000 0.426 79 C N 0.734 120.124 119.300 0.149 0.000 2.341 79 C HA 0.414 4.874 4.460 -0.001 0.000 0.338 79 C C 0.986 176.028 174.990 0.087 0.000 1.257 79 C CA -0.861 58.241 59.018 0.140 0.000 1.883 79 C CB 1.442 29.293 27.740 0.186 0.000 2.334 79 C HN 0.191 nan 8.230 nan 0.000 0.524 80 K N 2.738 123.176 120.400 0.062 0.000 2.227 80 K HA 0.543 4.862 4.320 -0.001 0.000 0.280 80 K C -0.377 176.223 176.600 0.000 0.000 1.041 80 K CA 0.181 56.485 56.287 0.028 0.000 0.905 80 K CB 0.340 32.857 32.500 0.027 0.000 1.068 80 K HN 0.691 nan 8.250 nan 0.000 0.470 81 M N 6.216 125.804 119.600 -0.020 0.000 3.951 81 M HA 0.189 4.668 4.480 -0.001 0.000 0.444 81 M C -1.448 174.821 176.300 -0.051 0.000 1.957 81 M CA -0.617 54.652 55.300 -0.051 0.000 0.521 81 M CB 0.593 33.157 32.600 -0.061 0.000 1.436 81 M HN 0.264 nan 8.290 nan 0.000 0.525 82 L N 0.638 121.828 121.223 -0.054 0.000 2.395 82 L HA 0.662 5.001 4.340 -0.001 0.000 0.269 82 L C 1.490 178.311 176.870 -0.082 0.000 1.133 82 L CA 0.695 55.497 54.840 -0.063 0.000 0.812 82 L CB 0.781 42.809 42.059 -0.050 0.000 1.125 82 L HN 0.765 nan 8.230 nan 0.000 0.452 83 G N 1.576 110.318 108.800 -0.098 0.000 2.175 83 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.265 83 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.265 83 G C 0.225 175.044 174.900 -0.136 0.000 0.979 83 G CA 0.168 45.203 45.100 -0.110 0.000 0.663 83 G HN 0.439 nan 8.290 nan 0.000 0.533 84 V N 1.151 120.973 119.914 -0.152 0.000 2.529 84 V HA 0.189 4.308 4.120 -0.001 0.000 0.292 84 V C 0.860 176.819 176.094 -0.225 0.000 1.028 84 V CA -0.327 61.843 62.300 -0.217 0.000 1.074 84 V CB 1.244 32.903 31.823 -0.272 0.000 0.958 84 V HN 0.424 nan 8.190 nan 0.000 0.481 85 N N 4.071 122.636 118.700 -0.225 0.000 2.402 85 N HA 0.132 4.871 4.740 -0.001 0.000 0.252 85 N C 0.055 175.472 175.510 -0.155 0.000 1.118 85 N CA -0.239 52.716 53.050 -0.158 0.000 0.945 85 N CB 0.585 39.007 38.487 -0.108 0.000 1.147 85 N HN 0.687 nan 8.380 nan 0.000 0.495 86 W N 1.755 122.956 121.300 -0.165 0.000 3.197 86 W HA 0.157 4.816 4.660 -0.001 0.000 0.274 86 W C 1.892 178.459 176.519 0.081 0.000 1.297 86 W CA -0.122 57.222 57.345 -0.001 0.000 1.662 86 W CB -0.039 29.483 29.460 0.102 0.000 1.106 86 W HN 0.428 nan 8.180 nan 0.000 0.663 87 T N -0.195 114.496 114.554 0.228 0.000 2.869 87 T HA -0.194 4.156 4.350 -0.001 0.000 0.270 87 T C 1.797 176.613 174.700 0.194 0.000 1.082 87 T CA 2.041 64.271 62.100 0.215 0.000 1.123 87 T CB -0.202 68.745 68.868 0.132 0.000 0.856 87 T HN 0.234 nan 8.240 nan 0.000 0.499 88 S N -0.479 115.312 115.700 0.153 0.000 2.523 88 S HA 0.625 5.094 4.470 -0.001 0.000 0.217 88 S C 0.714 175.405 174.600 0.152 0.000 0.996 88 S CA -0.323 57.951 58.200 0.123 0.000 0.921 88 S CB 0.368 63.607 63.200 0.065 0.000 0.829 88 S HN 0.447 nan 8.310 nan 0.000 0.495 89 A N 1.434 124.388 122.820 0.224 0.000 2.252 89 A HA 0.730 5.049 4.320 -0.001 0.000 0.305 89 A C 0.127 177.913 177.584 0.336 0.000 1.097 89 A CA -0.578 51.627 52.037 0.279 0.000 0.849 89 A CB 0.630 19.852 19.000 0.370 0.000 1.142 89 A HN 0.310 nan 8.150 nan 0.000 0.499 98 G N 0.073 109.034 108.800 0.268 0.000 2.728 98 G HA2 0.760 4.719 3.960 -0.001 0.000 0.294 98 G HA3 0.760 4.719 3.960 -0.001 0.000 0.294 98 G C 0.306 175.295 174.900 0.149 0.000 1.398 98 G CA 0.961 46.185 45.100 0.208 0.000 1.183 98 G HN 2.499 nan 8.290 nan 0.000 0.578 99 A N 1.320 124.196 122.820 0.092 0.000 2.560 99 A HA -0.162 4.158 4.320 -0.001 0.000 0.299 99 A C 0.373 177.986 177.584 0.047 0.000 1.484 99 A CA 0.890 52.957 52.037 0.050 0.000 0.749 99 A CB -1.837 17.195 19.000 0.054 0.000 1.072 99 A HN 1.086 nan 8.150 nan 0.000 0.426 100 L N 0.215 121.464 121.223 0.043 0.000 2.350 100 L HA 0.586 4.925 4.340 -0.001 0.000 0.275 100 L C 0.778 177.629 176.870 -0.031 0.000 1.099 100 L CA 0.013 54.857 54.840 0.007 0.000 0.808 100 L CB 1.814 43.913 42.059 0.065 0.000 1.149 100 L HN 0.564 nan 8.230 nan 0.000 0.442 101 S N 2.722 118.344 115.700 -0.130 0.000 2.532 101 S HA 0.677 5.146 4.470 -0.001 0.000 0.299 101 S C -1.080 173.416 174.600 -0.173 0.000 1.105 101 S CA -0.472 57.688 58.200 -0.067 0.000 1.018 101 S CB 0.657 63.822 63.200 -0.059 0.000 1.021 101 S HN 0.313 nan 8.310 nan 0.000 0.483 102 F N 2.335 122.312 119.950 0.045 0.000 2.493 102 F HA 0.534 5.060 4.527 -0.001 0.000 0.329 102 F C 0.193 176.018 175.800 0.043 0.000 1.126 102 F CA -0.706 57.345 58.000 0.086 0.000 0.937 102 F CB 1.932 40.933 39.000 0.002 0.000 1.146 102 F HN 0.522 nan 8.300 nan 0.000 0.442 103 E N 2.829 123.161 120.200 0.220 0.000 2.191 103 E HA 0.480 4.829 4.350 -0.001 0.000 0.263 103 E C -0.667 176.015 176.600 0.137 0.000 0.881 103 E CA -0.731 55.752 56.400 0.138 0.000 0.757 103 E CB 0.815 30.569 29.700 0.090 0.000 1.147 103 E HN 0.540 nan 8.360 nan 0.000 0.414 104 R N 2.025 122.591 120.500 0.109 0.000 3.038 104 R HA -0.209 4.130 4.340 -0.001 0.000 0.242 104 R C -0.787 175.577 176.300 0.107 0.000 0.866 104 R CA 0.547 56.702 56.100 0.092 0.000 0.601 104 R CB -2.539 27.806 30.300 0.075 0.000 1.107 104 R HN 0.405 nan 8.270 nan 0.000 0.492 105 C N 0.513 119.887 119.300 0.124 0.000 2.486 105 C HA 0.686 5.146 4.460 -0.001 0.000 0.348 105 C C 0.836 175.859 174.990 0.054 0.000 1.203 105 C CA -0.763 58.327 59.018 0.121 0.000 1.911 105 C CB 1.344 29.216 27.740 0.221 0.000 2.340 105 C HN 0.507 nan 8.230 nan 0.000 0.511 106 I N 2.105 122.690 120.570 0.024 0.000 2.390 106 I HA 0.270 4.439 4.170 -0.001 0.000 0.283 106 I C 0.046 176.142 176.117 -0.037 0.000 1.016 106 I CA 0.166 61.450 61.300 -0.026 0.000 1.151 106 I CB 0.752 38.729 38.000 -0.038 0.000 1.293 106 I HN 0.528 nan 8.210 nan 0.000 0.458 107 L N 4.858 126.052 121.223 -0.049 0.000 2.910 107 L HA 0.267 4.607 4.340 -0.001 0.000 0.252 107 L C 0.195 177.032 176.870 -0.056 0.000 1.195 107 L CA -0.402 54.408 54.840 -0.049 0.000 1.003 107 L CB -0.574 41.448 42.059 -0.062 0.000 1.328 107 L HN 0.550 nan 8.230 nan 0.000 0.540 108 N N 1.845 120.505 118.700 -0.068 0.000 2.217 108 N HA -0.115 4.624 4.740 -0.001 0.000 0.268 108 N C 0.458 175.929 175.510 -0.065 0.000 1.290 108 N CA 0.805 53.822 53.050 -0.055 0.000 0.831 108 N CB 0.188 38.632 38.487 -0.073 0.000 1.057 108 N HN 0.212 nan 8.380 nan 0.000 0.481 109 D N -1.398 118.965 120.400 -0.062 0.000 2.911 109 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 109 D C -0.664 175.533 176.300 -0.173 0.000 1.041 109 D CA 0.834 54.779 54.000 -0.092 0.000 1.013 109 D CB -1.209 39.551 40.800 -0.067 0.000 1.093 109 D HN 0.443 nan 8.370 nan 0.000 0.431 110 S N -0.030 115.520 115.700 -0.249 0.000 2.563 110 S HA 0.259 4.729 4.470 -0.001 0.000 0.284 110 S C 0.756 174.967 174.600 -0.648 0.000 1.331 110 S CA 0.012 57.939 58.200 -0.455 0.000 1.047 110 S CB 0.704 63.515 63.200 -0.648 0.000 0.859 110 S HN 0.159 nan 8.310 nan 0.000 0.514 111 L N 3.321 124.191 121.223 -0.589 0.000 2.280 111 L HA 0.447 4.787 4.340 -0.001 0.000 0.287 111 L C -0.609 175.969 176.870 -0.487 0.000 1.023 111 L CA -0.213 54.366 54.840 -0.435 0.000 0.819 111 L CB 0.478 42.430 42.059 -0.178 0.000 1.212 111 L HN 0.646 nan 8.230 nan 0.000 0.420 112 F N 1.098 120.976 119.950 -0.120 0.000 2.698 112 F HA 0.192 4.719 4.527 -0.001 0.000 0.304 112 F C 0.482 176.304 175.800 0.036 0.000 1.108 112 F CA -0.945 56.995 58.000 -0.100 0.000 1.263 112 F CB -0.322 38.446 39.000 -0.387 0.000 1.013 112 F HN 0.295 nan 8.300 nan 0.000 0.532 113 Y N 1.390 121.747 120.300 0.095 0.000 2.881 113 Y HA 0.244 4.794 4.550 -0.001 0.000 0.335 113 Y C 1.487 177.478 175.900 0.152 0.000 1.263 113 Y CA 0.951 59.119 58.100 0.113 0.000 1.572 113 Y CB 0.345 38.844 38.460 0.065 0.000 1.237 113 Y HN 0.473 nan 8.280 nan 0.000 0.568 114 G N 4.270 112.988 108.800 -0.137 0.000 2.220 114 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.269 114 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.269 114 G C -0.140 174.861 174.900 0.169 0.000 0.977 114 G CA 0.143 45.261 45.100 0.032 0.000 0.634 114 G HN 0.734 nan 8.290 nan 0.000 0.539 115 L N 0.637 121.987 121.223 0.210 0.000 2.453 115 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 115 L C 0.530 177.533 176.870 0.222 0.000 1.182 115 L CA -1.085 53.906 54.840 0.252 0.000 0.858 115 L CB 0.146 42.377 42.059 0.288 0.000 1.120 115 L HN 0.240 nan 8.230 nan 0.000 0.474 116 Y N 5.769 126.143 120.300 0.123 0.000 2.486 116 Y HA 0.328 4.878 4.550 -0.001 0.000 0.348 116 Y C 0.205 176.146 175.900 0.068 0.000 1.000 116 Y CA 0.098 58.251 58.100 0.088 0.000 1.253 116 Y CB 0.346 38.859 38.460 0.087 0.000 1.140 116 Y HN 0.610 nan 8.280 nan 0.000 0.526 117 L N 6.329 127.351 121.223 -0.335 0.000 3.267 117 L HA 0.435 4.774 4.340 -0.001 0.000 0.289 117 L C 0.712 177.336 176.870 -0.410 0.000 1.260 117 L CA -0.483 54.184 54.840 -0.287 0.000 1.034 117 L CB 0.015 41.952 42.059 -0.203 0.000 1.413 117 L HN 0.759 nan 8.230 nan 0.000 0.594 118 A N 0.133 122.517 122.820 -0.726 0.000 2.567 118 A HA 0.353 4.673 4.320 -0.001 0.000 0.240 118 A C 1.540 178.951 177.584 -0.288 0.000 1.053 118 A CA 1.091 52.828 52.037 -0.500 0.000 0.755 118 A CB -0.233 18.433 19.000 -0.557 0.000 0.978 118 A HN 0.738 nan 8.150 nan 0.000 0.507 119 G N 0.915 109.574 108.800 -0.235 0.000 2.184 119 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.264 119 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.264 119 G C 0.661 175.441 174.900 -0.199 0.000 0.975 119 G CA 0.453 45.442 45.100 -0.185 0.000 0.642 119 G HN 2.129 nan 8.290 nan 0.000 0.536 120 V N 0.810 120.579 119.914 -0.243 0.000 2.788 120 V HA 0.398 4.517 4.120 -0.001 0.000 0.307 120 V C 0.564 176.489 176.094 -0.282 0.000 1.069 120 V CA 0.587 62.757 62.300 -0.216 0.000 1.173 120 V CB 0.713 32.388 31.823 -0.246 0.000 0.925 120 V HN 0.304 nan 8.190 nan 0.000 0.492 121 K N 7.332 127.648 120.400 -0.141 0.000 2.339 121 K HA 0.521 4.840 4.320 -0.001 0.000 0.264 121 K C -0.707 175.874 176.600 -0.032 0.000 0.986 121 K CA -0.264 55.932 56.287 -0.152 0.000 0.866 121 K CB 1.460 33.909 32.500 -0.086 0.000 1.103 121 K HN 0.695 nan 8.250 nan 0.000 0.441 122 M N 3.681 123.165 119.600 -0.194 0.000 2.488 122 M HA 0.188 4.668 4.480 -0.001 0.000 0.204 122 M C -0.979 175.309 176.300 -0.021 0.000 0.969 122 M CA -0.624 54.634 55.300 -0.071 0.000 0.720 122 M CB 1.352 33.851 32.600 -0.167 0.000 1.427 122 M HN 0.145 nan 8.290 nan 0.000 0.427 123 V N 1.933 121.857 119.914 0.017 0.000 2.407 123 V HA 0.238 4.358 4.120 -0.001 0.000 0.278 123 V C 0.789 176.917 176.094 0.057 0.000 1.037 123 V CA -0.144 62.167 62.300 0.018 0.000 0.900 123 V CB 1.085 32.907 31.823 -0.002 0.000 0.983 123 V HN 0.820 nan 8.190 nan 0.000 0.459 124 E N 1.793 122.030 120.200 0.060 0.000 2.340 124 E HA -0.202 4.147 4.350 -0.001 0.000 0.240 124 E C -0.440 176.205 176.600 0.075 0.000 1.154 124 E CA 0.176 56.616 56.400 0.066 0.000 0.717 124 E CB -0.859 28.875 29.700 0.057 0.000 1.250 124 E HN 0.737 nan 8.360 nan 0.000 0.386 125 C N 0.231 119.581 119.300 0.083 0.000 2.456 125 C HA 0.515 4.974 4.460 -0.001 0.000 0.325 125 C C 0.717 175.744 174.990 0.061 0.000 1.217 125 C CA -0.839 58.222 59.018 0.071 0.000 1.687 125 C CB 1.380 29.160 27.740 0.065 0.000 2.270 125 C HN 0.383 nan 8.230 nan 0.000 0.499 126 R N 2.371 122.875 120.500 0.006 0.000 2.242 126 R HA 0.521 4.860 4.340 -0.001 0.000 0.334 126 R C -0.809 175.438 176.300 -0.087 0.000 1.071 126 R CA 0.187 56.236 56.100 -0.084 0.000 0.922 126 R CB 0.005 30.181 30.300 -0.207 0.000 1.023 126 R HN 0.758 nan 8.270 nan 0.000 0.458 127 I N 5.250 125.844 120.570 0.040 0.000 2.925 127 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 127 I C -0.574 175.709 176.117 0.276 0.000 1.413 127 I CA -0.555 60.826 61.300 0.136 0.000 0.932 127 I CB 0.587 38.723 38.000 0.226 0.000 1.873 127 I HN 0.613 nan 8.210 nan 0.000 0.619 128 H N 4.079 123.187 119.070 0.063 0.000 2.527 128 H HA 0.217 4.772 4.556 -0.001 0.000 0.321 128 H C -0.116 175.225 175.328 0.021 0.000 1.087 128 H CA -0.808 55.269 56.048 0.049 0.000 1.337 128 H CB 1.043 30.825 29.762 0.034 0.000 1.440 128 H HN 0.433 nan 8.280 nan 0.000 0.490 129 D N 0.270 120.753 120.400 0.139 0.000 3.076 129 D HA -0.174 4.466 4.640 -0.001 0.000 0.218 129 D C 0.224 176.521 176.300 -0.005 0.000 1.156 129 D CA 0.685 54.715 54.000 0.049 0.000 0.921 129 D CB -1.018 39.804 40.800 0.036 0.000 1.113 129 D HN 0.674 nan 8.370 nan 0.000 0.418 130 A N 0.696 123.519 122.820 0.005 0.000 2.425 130 A HA 0.349 4.668 4.320 -0.001 0.000 0.249 130 A C 0.503 177.983 177.584 -0.175 0.000 1.084 130 A CA -0.016 51.943 52.037 -0.130 0.000 0.781 130 A CB 0.592 19.540 19.000 -0.086 0.000 1.019 130 A HN 0.176 nan 8.150 nan 0.000 0.490 131 N N 1.094 119.626 118.700 -0.281 0.000 2.444 131 N HA 0.441 5.181 4.740 -0.001 0.000 0.262 131 N C -1.065 174.325 175.510 -0.200 0.000 0.974 131 N CA -0.494 52.459 53.050 -0.161 0.000 0.933 131 N CB 0.198 38.650 38.487 -0.058 0.000 1.137 131 N HN 0.402 nan 8.380 nan 0.000 0.498 132 F N 0.825 120.735 119.950 -0.067 0.000 2.684 132 F HA 0.259 4.785 4.527 -0.001 0.000 0.298 132 F C 0.888 176.699 175.800 0.018 0.000 1.120 132 F CA -0.414 57.584 58.000 -0.003 0.000 1.332 132 F CB 0.173 39.087 39.000 -0.143 0.000 0.986 132 F HN 0.240 nan 8.300 nan 0.000 0.524 133 T N 1.574 116.203 114.554 0.124 0.000 2.934 133 T HA -0.043 4.306 4.350 -0.001 0.000 0.306 133 T C 0.835 175.380 174.700 -0.258 0.000 1.042 133 T CA 0.370 62.490 62.100 0.033 0.000 1.145 133 T CB 0.364 69.289 68.868 0.096 0.000 0.982 133 T HN 0.315 nan 8.240 nan 0.000 0.544 134 E N -1.710 118.394 120.200 -0.160 0.000 3.426 134 E HA -0.242 4.107 4.350 -0.001 0.000 0.291 134 E C 0.344 176.874 176.600 -0.116 0.000 0.898 134 E CA 1.051 57.320 56.400 -0.218 0.000 0.970 134 E CB -1.683 27.713 29.700 -0.506 0.000 1.489 134 E HN 0.847 nan 8.360 nan 0.000 0.461 135 A N 1.197 124.013 122.820 -0.008 0.000 2.371 135 A HA 0.227 4.546 4.320 -0.001 0.000 0.257 135 A C 0.241 177.878 177.584 0.088 0.000 1.089 135 A CA -0.090 51.999 52.037 0.086 0.000 0.794 135 A CB 0.560 19.684 19.000 0.207 0.000 1.029 135 A HN 0.028 nan 8.150 nan 0.000 0.488 136 D N 1.460 121.900 120.400 0.067 0.000 2.365 136 D HA 0.273 4.912 4.640 -0.001 0.000 0.237 136 D C -0.275 175.966 176.300 -0.098 0.000 1.190 136 D CA -0.160 53.839 54.000 -0.001 0.000 0.867 136 D CB 0.426 41.240 40.800 0.022 0.000 1.050 136 D HN 0.320 nan 8.370 nan 0.000 0.491 137 C N 4.130 123.404 119.300 -0.044 0.000 2.647 137 C HA 0.201 4.660 4.460 -0.001 0.000 0.296 137 C C 0.806 175.720 174.990 -0.126 0.000 1.403 137 C CA -0.723 58.247 59.018 -0.080 0.000 1.781 137 C CB -1.548 26.228 27.740 0.060 0.000 2.464 137 C HN 0.596 nan 8.230 nan 0.000 0.559 138 E N 1.579 121.698 120.200 -0.136 0.000 2.529 138 E HA -0.047 4.302 4.350 -0.001 0.000 0.259 138 E C 0.197 176.699 176.600 -0.164 0.000 0.966 138 E CA 0.878 57.207 56.400 -0.119 0.000 0.937 138 E CB 0.244 29.891 29.700 -0.088 0.000 0.923 138 E HN 0.434 nan 8.360 nan 0.000 0.468 139 D N 0.724 121.033 120.400 -0.152 0.000 3.059 139 D HA -0.244 4.396 4.640 -0.001 0.000 0.213 139 D C -0.260 175.882 176.300 -0.264 0.000 1.144 139 D CA 1.127 55.021 54.000 -0.176 0.000 0.975 139 D CB -1.626 39.093 40.800 -0.135 0.000 1.125 139 D HN 0.566 nan 8.370 nan 0.000 0.412 140 A N 0.567 123.181 122.820 -0.342 0.000 2.483 140 A HA 0.280 4.600 4.320 -0.001 0.000 0.238 140 A C 0.375 177.538 177.584 -0.703 0.000 1.070 140 A CA 0.484 52.178 52.037 -0.571 0.000 0.770 140 A CB 0.533 19.095 19.000 -0.730 0.000 1.008 140 A HN 0.084 nan 8.150 nan 0.000 0.497 141 D N 1.185 121.110 120.400 -0.792 0.000 2.462 141 D HA 0.462 5.102 4.640 -0.001 0.000 0.245 141 D C -0.964 174.907 176.300 -0.715 0.000 1.122 141 D CA -0.322 53.316 54.000 -0.604 0.000 0.864 141 D CB 0.237 40.823 40.800 -0.355 0.000 1.098 141 D HN 0.259 nan 8.370 nan 0.000 0.541 142 F N 1.147 120.805 119.950 -0.485 0.000 2.684 142 F HA 0.179 4.706 4.527 -0.001 0.000 0.298 142 F C 1.276 176.917 175.800 -0.264 0.000 1.120 142 F CA -0.403 57.346 58.000 -0.418 0.000 1.332 142 F CB 0.257 38.857 39.000 -0.667 0.000 0.986 142 F HN 0.135 nan 8.300 nan 0.000 0.524 143 T N 2.229 116.717 114.554 -0.110 0.000 2.656 143 T HA -0.128 4.222 4.350 -0.001 0.000 0.263 143 T C 0.791 175.500 174.700 0.015 0.000 1.017 143 T CA 1.055 63.124 62.100 -0.051 0.000 1.216 143 T CB -0.264 68.562 68.868 -0.069 0.000 0.989 143 T HN 0.523 nan 8.240 nan 0.000 0.507 144 Q N 0.574 120.408 119.800 0.056 0.000 2.465 144 Q HA -0.161 4.178 4.340 -0.001 0.000 0.248 144 Q C 0.138 176.200 176.000 0.104 0.000 0.819 144 Q CA 0.575 56.427 55.803 0.081 0.000 1.219 144 Q CB -1.496 27.275 28.738 0.056 0.000 1.472 144 Q HN 0.616 nan 8.270 nan 0.000 0.630 145 S N 0.587 116.366 115.700 0.131 0.000 2.610 145 S HA 0.226 4.696 4.470 -0.001 0.000 0.273 145 S C -0.192 174.519 174.600 0.184 0.000 1.274 145 S CA -0.636 57.656 58.200 0.153 0.000 1.023 145 S CB 1.151 64.460 63.200 0.180 0.000 0.962 145 S HN 0.219 nan 8.310 nan 0.000 0.523 146 D N 1.746 122.256 120.400 0.184 0.000 2.347 146 D HA 0.212 4.851 4.640 -0.001 0.000 0.235 146 D C 0.027 176.496 176.300 0.282 0.000 1.149 146 D CA -0.147 53.988 54.000 0.226 0.000 0.850 146 D CB 0.423 41.387 40.800 0.273 0.000 1.061 146 D HN 0.351 nan 8.370 nan 0.000 0.487 147 L N 2.887 124.263 121.223 0.254 0.000 2.700 147 L HA 0.145 4.484 4.340 -0.001 0.000 0.234 147 L C 0.614 177.621 176.870 0.227 0.000 1.156 147 L CA -0.424 54.578 54.840 0.269 0.000 0.946 147 L CB -0.082 42.158 42.059 0.302 0.000 1.216 147 L HN 0.192 nan 8.230 nan 0.000 0.493 148 K N 1.840 122.310 120.400 0.118 0.000 2.401 148 K HA -0.022 4.298 4.320 -0.001 0.000 0.267 148 K C 1.147 177.739 176.600 -0.014 0.000 1.140 148 K CA 0.967 57.222 56.287 -0.054 0.000 1.199 148 K CB -0.639 31.603 32.500 -0.431 0.000 0.822 148 K HN 0.333 nan 8.250 nan 0.000 0.488 149 G N 2.509 111.343 108.800 0.057 0.000 2.143 149 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 149 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 149 G C 0.018 174.947 174.900 0.049 0.000 0.981 149 G CA 0.328 45.436 45.100 0.014 0.000 0.665 149 G HN 0.669 nan 8.290 nan 0.000 0.528 150 S N 0.620 116.379 115.700 0.099 0.000 2.565 150 S HA 0.549 5.018 4.470 -0.001 0.000 0.274 150 S C 0.604 175.182 174.600 -0.036 0.000 1.309 150 S CA 0.215 58.446 58.200 0.050 0.000 1.043 150 S CB 1.129 64.388 63.200 0.099 0.000 0.939 150 S HN 0.377 nan 8.310 nan 0.000 0.504 151 T N 4.637 119.153 114.554 -0.064 0.000 2.747 151 T HA 0.341 4.690 4.350 -0.001 0.000 0.301 151 T C -0.647 173.996 174.700 -0.094 0.000 0.952 151 T CA -0.025 62.060 62.100 -0.025 0.000 0.983 151 T CB -0.500 68.378 68.868 0.017 0.000 0.930 151 T HN 0.296 nan 8.240 nan 0.000 0.494 152 F N 3.119 123.197 119.950 0.213 0.000 2.385 152 F HA 0.449 4.975 4.527 -0.001 0.000 0.360 152 F C 0.591 176.529 175.800 0.230 0.000 1.122 152 F CA -0.811 57.299 58.000 0.183 0.000 1.090 152 F CB 0.846 39.887 39.000 0.068 0.000 1.150 152 F HN 0.582 nan 8.300 nan 0.000 0.472 153 H N 2.041 121.268 119.070 0.262 0.000 3.179 153 H HA 0.253 4.808 4.556 -0.001 0.000 0.331 153 H C -0.351 175.057 175.328 0.133 0.000 1.013 153 H CA -1.353 54.800 56.048 0.174 0.000 1.430 153 H CB 0.537 30.367 29.762 0.114 0.000 1.895 153 H HN 0.633 nan 8.280 nan 0.000 0.468 154 N N 2.621 121.179 118.700 -0.237 0.000 2.716 154 N HA -0.174 4.565 4.740 -0.001 0.000 0.250 154 N C -0.907 174.616 175.510 0.021 0.000 1.033 154 N CA 1.283 54.273 53.050 -0.100 0.000 0.727 154 N CB -0.492 37.926 38.487 -0.117 0.000 0.950 154 N HN 0.524 nan 8.380 nan 0.000 0.541 155 T N 0.582 115.197 114.554 0.101 0.000 2.728 155 T HA 0.135 4.484 4.350 -0.001 0.000 0.296 155 T C 0.554 175.309 174.700 0.092 0.000 0.940 155 T CA -0.571 61.627 62.100 0.162 0.000 1.013 155 T CB 1.337 70.421 68.868 0.360 0.000 0.912 155 T HN 0.141 nan 8.240 nan 0.000 0.484 156 K N 3.831 124.271 120.400 0.067 0.000 2.402 156 K HA 0.171 4.491 4.320 -0.001 0.000 0.285 156 K C 0.135 176.750 176.600 0.025 0.000 1.054 156 K CA -0.037 56.271 56.287 0.035 0.000 1.001 156 K CB -0.004 32.513 32.500 0.028 0.000 0.946 156 K HN 0.599 nan 8.250 nan 0.000 0.473 157 L N 3.929 125.158 121.223 0.009 0.000 2.959 157 L HA 0.111 4.450 4.340 -0.001 0.000 0.259 157 L C -0.093 176.778 176.870 0.003 0.000 1.185 157 L CA -0.370 54.477 54.840 0.011 0.000 0.998 157 L CB 0.845 42.898 42.059 -0.009 0.000 1.337 157 L HN 0.629 nan 8.230 nan 0.000 0.555 158 T N 1.119 115.667 114.554 -0.009 0.000 2.750 158 T HA 0.151 4.501 4.350 -0.001 0.000 0.277 158 T C 1.343 176.020 174.700 -0.040 0.000 0.996 158 T CA 1.206 63.296 62.100 -0.015 0.000 1.195 158 T CB 0.515 69.375 68.868 -0.012 0.000 0.963 158 T HN 0.646 nan 8.240 nan 0.000 0.516 159 G N 2.342 111.117 108.800 -0.040 0.000 2.184 159 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.264 159 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.264 159 G C 0.381 175.209 174.900 -0.120 0.000 0.975 159 G CA 0.060 45.119 45.100 -0.068 0.000 0.642 159 G HN 1.235 nan 8.290 nan 0.000 0.536 160 A N -0.150 122.591 122.820 -0.131 0.000 2.466 160 A HA 0.648 4.967 4.320 -0.001 0.000 0.238 160 A C 0.816 178.217 177.584 -0.306 0.000 1.074 160 A CA 1.199 53.097 52.037 -0.233 0.000 0.774 160 A CB 0.636 19.522 19.000 -0.190 0.000 1.015 160 A HN 1.420 nan 8.150 nan 0.000 0.498 161 S N -0.079 115.370 115.700 -0.419 0.000 2.433 161 S HA 0.604 5.073 4.470 -0.001 0.000 0.310 161 S C -0.637 173.609 174.600 -0.590 0.000 1.097 161 S CA -0.422 57.536 58.200 -0.404 0.000 1.103 161 S CB -0.275 62.755 63.200 -0.283 0.000 0.992 161 S HN 0.464 nan 8.310 nan 0.000 0.469 162 F N 4.006 123.636 119.950 -0.533 0.000 2.855 162 F HA 0.446 4.973 4.527 -0.001 0.000 0.317 162 F C 0.342 176.010 175.800 -0.220 0.000 1.169 162 F CA -0.449 57.262 58.000 -0.481 0.000 1.299 162 F CB 0.215 38.593 39.000 -1.036 0.000 0.962 162 F HN 0.425 nan 8.300 nan 0.000 0.506 163 I N 1.926 122.465 120.570 -0.052 0.000 2.587 163 I HA -0.091 4.079 4.170 -0.001 0.000 0.284 163 I C 0.452 176.612 176.117 0.072 0.000 1.134 163 I CA 0.695 62.008 61.300 0.022 0.000 1.410 163 I CB 0.230 38.218 38.000 -0.020 0.000 1.392 163 I HN 0.297 nan 8.210 nan 0.000 0.545 164 D N 3.233 123.705 120.400 0.121 0.000 3.067 164 D HA -0.209 4.430 4.640 -0.001 0.000 0.216 164 D C 0.352 176.748 176.300 0.160 0.000 1.162 164 D CA 1.215 55.287 54.000 0.119 0.000 0.960 164 D CB -1.027 39.816 40.800 0.072 0.000 1.129 164 D HN 0.609 nan 8.370 nan 0.000 0.408 165 A N -0.148 122.818 122.820 0.243 0.000 2.346 165 A HA 0.593 4.913 4.320 -0.001 0.000 0.252 165 A C 0.625 178.432 177.584 0.371 0.000 1.089 165 A CA 0.287 52.517 52.037 0.322 0.000 0.797 165 A CB 1.006 20.245 19.000 0.399 0.000 1.047 165 A HN 0.634 nan 8.150 nan 0.000 0.494 166 V N -2.045 118.032 119.914 0.272 0.000 2.932 166 V HA 0.731 4.851 4.120 -0.001 0.000 0.307 166 V C -0.397 175.702 176.094 0.007 0.000 1.147 166 V CA -0.700 61.627 62.300 0.045 0.000 0.951 166 V CB 1.521 33.365 31.823 0.034 0.000 1.031 166 V HN 1.089 nan 8.190 nan 0.000 0.426 167 N N 0.094 118.658 118.700 -0.226 0.000 2.994 167 N HA -0.150 4.589 4.740 -0.001 0.000 0.246 167 N C -0.605 174.868 175.510 -0.062 0.000 1.061 167 N CA 1.337 54.306 53.050 -0.136 0.000 0.845 167 N CB -2.053 36.435 38.487 0.000 0.000 1.119 167 N HN 1.232 nan 8.380 nan 0.000 0.551 168 Y N -0.610 119.641 120.300 -0.082 0.000 2.365 168 Y HA 0.652 5.201 4.550 -0.001 0.000 0.340 168 Y C 0.230 175.979 175.900 -0.253 0.000 1.016 168 Y CA -0.973 57.096 58.100 -0.052 0.000 1.196 168 Y CB 0.376 38.768 38.460 -0.114 0.000 1.167 168 Y HN 0.073 nan 8.280 nan 0.000 0.509 169 H N 4.998 124.200 119.070 0.219 0.000 2.541 169 H HA 0.591 5.146 4.556 -0.001 0.000 0.316 169 H C -0.923 174.524 175.328 0.197 0.000 1.043 169 H CA -0.687 55.447 56.048 0.143 0.000 1.232 169 H CB 0.890 30.709 29.762 0.096 0.000 1.406 169 H HN 0.759 nan 8.280 nan 0.000 0.469 170 I N 2.504 123.152 120.570 0.129 0.000 2.517 170 I HA 0.086 4.256 4.170 -0.001 0.000 0.280 170 I C -0.559 175.556 176.117 -0.004 0.000 1.061 170 I CA -0.801 60.514 61.300 0.024 0.000 1.091 170 I CB 1.432 39.280 38.000 -0.253 0.000 1.205 170 I HN 0.538 nan 8.210 nan 0.000 0.459 171 D N 6.507 126.961 120.400 0.090 0.000 2.363 171 D HA 0.049 4.689 4.640 -0.001 0.000 0.263 171 D C 0.958 177.225 176.300 -0.055 0.000 1.258 171 D CA -0.128 53.916 54.000 0.073 0.000 0.907 171 D CB 1.083 42.045 40.800 0.272 0.000 1.107 171 D HN 0.530 nan 8.370 nan 0.000 0.495 172 I N 1.226 121.627 120.570 -0.281 0.000 3.444 172 I HA 0.072 4.241 4.170 -0.001 0.000 0.287 172 I C 1.031 176.900 176.117 -0.413 0.000 1.302 172 I CA 0.426 61.502 61.300 -0.373 0.000 1.368 172 I CB -0.561 37.164 38.000 -0.458 0.000 1.048 172 I HN 0.082 nan 8.210 nan 0.000 0.487 173 F N 0.857 120.688 119.950 -0.198 0.000 2.664 173 F HA 0.165 4.692 4.527 -0.001 0.000 0.296 173 F C 1.270 176.739 175.800 -0.553 0.000 1.125 173 F CA 0.642 58.408 58.000 -0.390 0.000 1.444 173 F CB -0.692 37.988 39.000 -0.533 0.000 1.114 173 F HN 0.235 nan 8.300 nan 0.000 0.576 174 H N -1.452 117.685 119.070 0.113 0.000 2.575 174 H HA 0.340 4.896 4.556 -0.001 0.000 0.256 174 H C -0.597 174.697 175.328 -0.057 0.000 1.162 174 H CA -0.253 55.797 56.048 0.002 0.000 0.969 174 H CB 0.034 29.777 29.762 -0.032 0.000 1.796 174 H HN -0.073 nan 8.280 nan 0.000 0.607 175 N N 1.318 120.030 118.700 0.020 0.000 2.537 175 N HA 0.005 4.744 4.740 -0.001 0.000 0.281 175 N C -1.829 173.660 175.510 -0.035 0.000 1.097 175 N CA -0.505 52.545 53.050 -0.000 0.000 0.964 175 N CB 2.557 41.041 38.487 -0.005 0.000 1.588 175 N HN 0.216 nan 8.380 nan 0.000 0.511 176 D N 2.442 122.832 120.400 -0.017 0.000 2.339 176 D HA 0.140 4.779 4.640 -0.001 0.000 0.256 176 D C 1.015 177.303 176.300 -0.021 0.000 1.214 176 D CA -0.254 53.734 54.000 -0.019 0.000 0.877 176 D CB 0.508 41.306 40.800 -0.002 0.000 1.111 176 D HN 0.589 nan 8.370 nan 0.000 0.478 177 I N -0.083 120.471 120.570 -0.026 0.000 3.936 177 I HA 0.289 4.458 4.170 -0.001 0.000 0.330 177 I C 0.026 176.166 176.117 0.038 0.000 1.509 177 I CA -0.837 60.473 61.300 0.018 0.000 1.126 177 I CB -0.047 37.974 38.000 0.035 0.000 1.115 177 I HN -0.025 nan 8.210 nan 0.000 0.424 178 K N 2.956 123.361 120.400 0.008 0.000 2.477 178 K HA 0.019 4.339 4.320 -0.001 0.000 0.275 178 K C 0.297 176.907 176.600 0.018 0.000 1.054 178 K CA 0.504 56.797 56.287 0.009 0.000 1.135 178 K CB 0.152 32.653 32.500 0.000 0.000 0.854 178 K HN 0.420 nan 8.250 nan 0.000 0.484 179 R N -0.882 119.633 120.500 0.026 0.000 3.951 179 R HA -0.229 4.110 4.340 -0.001 0.000 0.352 179 R C -0.219 176.089 176.300 0.013 0.000 1.178 179 R CA 0.699 56.809 56.100 0.017 0.000 0.949 179 R CB -2.188 28.110 30.300 -0.002 0.000 1.452 179 R HN 0.669 nan 8.270 nan 0.000 0.540 180 A N 1.671 124.523 122.820 0.053 0.000 2.440 180 A HA 0.399 4.719 4.320 -0.001 0.000 0.251 180 A C 0.395 177.960 177.584 -0.033 0.000 1.089 180 A CA -0.106 51.927 52.037 -0.007 0.000 0.779 180 A CB 0.300 19.350 19.000 0.082 0.000 1.022 180 A HN 0.263 nan 8.150 nan 0.000 0.492 181 R N 0.936 121.314 120.500 -0.204 0.000 2.297 181 R HA 0.561 4.900 4.340 -0.001 0.000 0.308 181 R C -1.401 174.693 176.300 -0.344 0.000 1.029 181 R CA 0.159 56.171 56.100 -0.147 0.000 0.929 181 R CB 0.764 30.998 30.300 -0.110 0.000 1.046 181 R HN 0.649 nan 8.270 nan 0.000 0.461 182 F N -0.650 119.309 119.950 0.014 0.000 2.640 182 F HA 0.432 4.958 4.527 -0.000 0.000 0.324 182 F C 0.294 176.123 175.800 0.048 0.000 1.077 182 F CA -0.666 57.352 58.000 0.030 0.000 0.965 182 F CB 2.372 41.363 39.000 -0.015 0.000 1.351 182 F HN 0.311 nan 8.300 nan 0.000 0.487 183 S N 1.468 117.355 115.700 0.311 0.000 2.568 183 S HA 0.658 5.127 4.470 -0.001 0.000 0.302 183 S C -1.205 173.490 174.600 0.158 0.000 1.082 183 S CA -0.636 57.677 58.200 0.187 0.000 1.009 183 S CB 1.387 64.677 63.200 0.151 0.000 1.069 183 S HN 0.241 nan 8.310 nan 0.000 0.500 184 L N 3.507 124.784 121.223 0.089 0.000 2.379 184 L HA 0.436 4.775 4.340 -0.001 0.000 0.269 184 L C -1.015 175.878 176.870 0.038 0.000 1.084 184 L CA -1.490 53.380 54.840 0.049 0.000 0.802 184 L CB 0.493 42.568 42.059 0.026 0.000 1.175 184 L HN 0.554 nan 8.230 nan 0.000 0.448 185 P HA 0.009 nan 4.420 nan 0.000 0.251 185 P C 0.889 178.173 177.300 -0.027 0.000 1.223 185 P CA 0.169 63.263 63.100 -0.009 0.000 0.796 185 P CB 0.624 32.311 31.700 -0.022 0.000 1.068 186 E N 1.717 121.908 120.200 -0.015 0.000 2.147 186 E HA -0.203 4.147 4.350 -0.001 0.000 0.199 186 E C 2.029 178.588 176.600 -0.068 0.000 1.005 186 E CA 1.663 58.013 56.400 -0.083 0.000 0.810 186 E CB -0.946 28.733 29.700 -0.034 0.000 0.736 186 E HN 0.255 nan 8.360 nan 0.000 0.460 187 A N 0.345 123.205 122.820 0.067 0.000 2.076 187 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 187 A C 2.347 179.846 177.584 -0.142 0.000 1.160 187 A CA 1.800 53.838 52.037 0.002 0.000 0.653 187 A CB -0.855 18.125 19.000 -0.033 0.000 0.801 187 A HN 0.385 nan 8.150 nan 0.000 0.455 188 A N 0.570 123.318 122.820 -0.119 0.000 1.978 188 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 188 A C 2.403 179.896 177.584 -0.151 0.000 1.170 188 A CA 2.136 54.097 52.037 -0.127 0.000 0.636 188 A CB -1.036 17.907 19.000 -0.095 0.000 0.810 188 A HN 1.120 nan 8.150 nan 0.000 0.448 189 S N 0.132 115.720 115.700 -0.187 0.000 2.465 189 S HA -0.123 4.346 4.470 -0.001 0.000 0.241 189 S C 1.663 176.153 174.600 -0.184 0.000 1.000 189 S CA 1.400 59.473 58.200 -0.212 0.000 0.964 189 S CB -0.787 62.192 63.200 -0.368 0.000 0.763 189 S HN 0.507 nan 8.310 nan 0.000 0.512 190 L N 0.296 121.389 121.223 -0.217 0.000 2.191 190 L HA 0.017 4.357 4.340 -0.001 0.000 0.212 190 L C 2.282 179.018 176.870 -0.223 0.000 1.103 190 L CA 0.937 55.617 54.840 -0.267 0.000 0.769 190 L CB -0.562 41.248 42.059 -0.416 0.000 0.908 190 L HN 0.359 nan 8.230 nan 0.000 0.438 191 L N -0.782 120.337 121.223 -0.174 0.000 2.313 191 L HA -0.065 4.275 4.340 -0.001 0.000 0.214 191 L C 2.047 178.870 176.870 -0.079 0.000 1.119 191 L CA 0.155 54.916 54.840 -0.132 0.000 0.809 191 L CB -0.600 41.398 42.059 -0.102 0.000 0.933 191 L HN 0.290 nan 8.230 nan 0.000 0.449 192 N N -0.118 118.544 118.700 -0.062 0.000 2.184 192 N HA -0.236 4.503 4.740 -0.001 0.000 0.190 192 N C 2.034 177.559 175.510 0.025 0.000 1.011 192 N CA 1.598 54.644 53.050 -0.007 0.000 0.867 192 N CB -0.425 38.075 38.487 0.022 0.000 0.993 192 N HN 0.189 nan 8.380 nan 0.000 0.433 193 S N 0.098 115.801 115.700 0.004 0.000 2.387 193 S HA -0.068 4.401 4.470 -0.001 0.000 0.230 193 S C 0.685 175.374 174.600 0.148 0.000 1.035 193 S CA 0.640 58.876 58.200 0.060 0.000 1.014 193 S CB -0.146 63.009 63.200 -0.075 0.000 0.836 193 S HN 0.207 nan 8.310 nan 0.000 0.466 194 L N 2.046 123.327 121.223 0.096 0.000 2.326 194 L HA 0.316 4.655 4.340 -0.001 0.000 0.278 194 L C -0.126 176.787 176.870 0.070 0.000 1.092 194 L CA -0.594 54.322 54.840 0.125 0.000 0.810 194 L CB 0.632 42.743 42.059 0.086 0.000 1.153 194 L HN -0.022 nan 8.230 nan 0.000 0.439 195 D N 3.712 124.152 120.400 0.066 0.000 3.032 195 D HA 0.169 4.809 4.640 -0.001 0.000 0.241 195 D C 0.262 176.577 176.300 0.026 0.000 1.196 195 D CA 0.137 54.162 54.000 0.041 0.000 0.927 195 D CB -0.265 40.557 40.800 0.036 0.000 1.129 195 D HN 0.376 nan 8.370 nan 0.000 0.458 196 I N -2.383 118.199 120.570 0.020 0.000 2.499 196 I HA 0.452 4.622 4.170 -0.001 0.000 0.296 196 I C -0.088 176.030 176.117 0.002 0.000 0.992 196 I CA -0.786 60.520 61.300 0.010 0.000 1.297 196 I CB 1.368 39.371 38.000 0.005 0.000 1.410 196 I HN -0.332 nan 8.210 nan 0.000 0.507 197 E N 5.553 125.752 120.200 -0.000 0.000 2.216 197 E HA 0.610 4.960 4.350 -0.001 0.000 0.279 197 E C -1.011 175.584 176.600 -0.008 0.000 0.997 197 E CA -0.358 56.040 56.400 -0.004 0.000 0.817 197 E CB 1.876 31.575 29.700 -0.002 0.000 1.096 197 E HN 0.529 nan 8.360 nan 0.000 0.393 198 L N 1.720 122.936 121.223 -0.011 0.000 2.333 198 L HA 0.475 4.815 4.340 -0.001 0.000 0.269 198 L C 0.425 177.286 176.870 -0.014 0.000 1.010 198 L CA -0.907 53.924 54.840 -0.015 0.000 0.818 198 L CB 1.863 43.909 42.059 -0.021 0.000 1.306 198 L HN 0.627 nan 8.230 nan 0.000 0.430 199 S N 0.000 115.691 115.700 -0.014 0.000 2.498 199 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 199 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 199 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517