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 3pck_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.296 121.867 120.570 0.002 0.000 2.519 2 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 2 I C 0.257 176.375 176.117 0.001 0.000 1.047 2 I CA -0.010 61.291 61.300 0.002 0.000 1.381 2 I CB 0.422 38.423 38.000 0.002 0.000 1.417 2 I HN 0.266 nan 8.210 nan 0.000 0.540 3 E N 5.588 125.789 120.200 0.001 0.000 2.224 3 E HA 0.428 4.777 4.350 -0.001 0.000 0.265 3 E C -0.753 175.847 176.600 0.000 0.000 0.878 3 E CA -0.845 55.555 56.400 0.000 0.000 0.759 3 E CB 2.653 32.353 29.700 -0.000 0.000 1.164 3 E HN 0.176 nan 8.360 nan 0.000 0.414 4 L N 1.255 122.478 121.223 0.000 0.000 2.569 4 L HA 0.414 4.753 4.340 -0.001 0.000 0.247 4 L C 0.450 177.319 176.870 -0.000 0.000 1.135 4 L CA -0.683 54.157 54.840 0.000 0.000 0.812 4 L CB 0.136 42.196 42.059 0.001 0.000 1.431 4 L HN 0.455 nan 8.230 nan 0.000 0.499 5 L N 1.815 123.038 121.223 -0.000 0.000 2.426 5 L HA 0.230 4.569 4.340 -0.001 0.000 0.271 5 L C -1.853 175.016 176.870 -0.001 0.000 1.169 5 L CA -1.630 53.209 54.840 -0.001 0.000 0.836 5 L CB -0.100 41.958 42.059 -0.001 0.000 1.112 5 L HN 0.468 nan 8.230 nan 0.000 0.465 6 P HA 0.137 nan 4.420 nan 0.000 0.278 6 P C -0.670 176.630 177.300 -0.001 0.000 1.238 6 P CA -0.575 62.524 63.100 -0.002 0.000 0.794 6 P CB 0.696 32.395 31.700 -0.003 0.000 0.955 7 E N 0.823 121.022 120.200 -0.000 0.000 2.383 7 E HA 0.095 4.444 4.350 -0.001 0.000 0.264 7 E C -0.490 176.112 176.600 0.003 0.000 1.050 7 E CA -0.319 56.083 56.400 0.002 0.000 0.896 7 E CB 0.399 30.101 29.700 0.004 0.000 0.982 7 E HN 0.338 nan 8.360 nan 0.000 0.424 8 T N 5.942 120.500 114.554 0.005 0.000 2.908 8 T HA 0.106 4.455 4.350 -0.001 0.000 0.301 8 T C -2.199 172.507 174.700 0.010 0.000 1.019 8 T CA -0.873 61.231 62.100 0.006 0.000 1.152 8 T CB 0.402 69.274 68.868 0.006 0.000 0.966 8 T HN 0.399 nan 8.240 nan 0.000 0.540 9 P HA 0.239 nan 4.420 nan 0.000 0.271 9 P C -0.200 177.109 177.300 0.015 0.000 1.216 9 P CA -0.407 62.695 63.100 0.004 0.000 0.776 9 P CB 0.595 32.294 31.700 -0.002 0.000 0.881 10 S N 2.137 117.849 115.700 0.019 0.000 2.603 10 S HA 0.244 4.713 4.470 -0.001 0.000 0.268 10 S C -0.479 174.139 174.600 0.029 0.000 1.317 10 S CA -0.330 57.897 58.200 0.045 0.000 1.012 10 S CB -0.033 63.193 63.200 0.043 0.000 0.926 10 S HN 0.318 nan 8.310 nan 0.000 0.539 11 Q N 1.066 120.893 119.800 0.044 0.000 2.456 11 Q HA 0.270 4.610 4.340 -0.001 0.000 0.284 11 Q C -0.432 175.596 176.000 0.046 0.000 1.061 11 Q CA -0.647 55.172 55.803 0.026 0.000 0.799 11 Q CB 1.499 30.244 28.738 0.012 0.000 1.445 11 Q HN 0.779 nan 8.270 nan 0.000 0.411 12 T N -0.048 114.522 114.554 0.027 0.000 2.906 12 T HA 0.141 4.491 4.350 -0.001 0.000 0.320 12 T C 1.168 175.887 174.700 0.031 0.000 1.088 12 T CA 0.847 62.968 62.100 0.036 0.000 1.120 12 T CB 0.498 69.367 68.868 0.000 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.550 13 A N 3.073 125.924 122.820 0.052 0.000 2.014 13 A HA 0.486 4.805 4.320 -0.001 0.000 0.218 13 A C 1.454 178.996 177.584 -0.069 0.000 1.163 13 A CA 1.078 53.103 52.037 -0.021 0.000 0.652 13 A CB -1.344 17.631 19.000 -0.040 0.000 0.808 13 A HN 1.996 nan 8.150 nan 0.000 0.449 14 G N -1.309 107.451 108.800 -0.066 0.000 2.795 14 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.664 14 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.664 14 G C -1.265 173.515 174.900 -0.200 0.000 1.381 14 G CA -0.166 44.857 45.100 -0.128 0.000 0.853 14 G HN 0.221 nan 8.290 nan 0.000 0.545 15 P HA -0.038 nan 4.420 nan 0.000 0.226 15 P C 0.469 177.521 177.300 -0.414 0.000 1.153 15 P CA 1.500 64.320 63.100 -0.466 0.000 0.777 15 P CB -0.003 31.252 31.700 -0.742 0.000 0.794 16 Y N -1.327 118.954 120.300 -0.032 0.000 2.658 16 Y HA 0.172 4.721 4.550 -0.001 0.000 0.276 16 Y C 2.187 178.034 175.900 -0.088 0.000 1.167 16 Y CA -1.025 57.068 58.100 -0.012 0.000 1.230 16 Y CB -1.011 37.440 38.460 -0.015 0.000 1.144 16 Y HN -0.242 nan 8.280 nan 0.000 0.529 17 V N 0.266 120.096 119.914 -0.140 0.000 2.453 17 V HA -0.369 3.750 4.120 -0.001 0.000 0.252 17 V C 1.839 177.728 176.094 -0.342 0.000 1.068 17 V CA 2.450 64.556 62.300 -0.324 0.000 1.070 17 V CB -0.224 31.325 31.823 -0.456 0.000 0.664 17 V HN 0.567 nan 8.190 nan 0.000 0.461 18 H N 0.529 119.603 119.070 0.007 0.000 2.387 18 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 18 H C 2.279 177.599 175.328 -0.015 0.000 1.099 18 H CA 2.298 58.367 56.048 0.035 0.000 1.315 18 H CB -0.465 29.419 29.762 0.203 0.000 1.380 18 H HN 0.643 nan 8.280 nan 0.000 0.513 19 I N -0.876 119.764 120.570 0.118 0.000 2.361 19 I HA -0.101 4.069 4.170 -0.001 0.000 0.251 19 I C 2.211 178.313 176.117 -0.025 0.000 1.133 19 I CA 1.962 63.286 61.300 0.039 0.000 1.413 19 I CB -0.431 37.588 38.000 0.032 0.000 1.073 19 I HN 0.255 nan 8.210 nan 0.000 0.424 20 G N 1.523 110.279 108.800 -0.073 0.000 2.490 20 G HA2 0.162 4.121 3.960 -0.001 0.000 0.211 20 G HA3 0.162 4.121 3.960 -0.001 0.000 0.211 20 G C 1.531 176.346 174.900 -0.142 0.000 1.159 20 G CA 0.238 45.271 45.100 -0.112 0.000 0.819 20 G HN 0.418 nan 8.290 nan 0.000 0.539 21 L N -0.307 120.780 121.223 -0.227 0.000 2.858 21 L HA 0.515 4.855 4.340 -0.001 0.000 0.251 21 L C 0.883 177.752 176.870 -0.002 0.000 1.149 21 L CA 0.216 54.923 54.840 -0.221 0.000 0.955 21 L CB 0.824 42.453 42.059 -0.716 0.000 1.289 21 L HN 0.218 nan 8.230 nan 0.000 0.542 22 A N -0.138 122.678 122.820 -0.006 0.000 3.474 22 A HA 0.382 4.702 4.320 -0.001 0.000 0.251 22 A C 0.568 178.066 177.584 -0.144 0.000 1.062 22 A CA -0.348 51.649 52.037 -0.067 0.000 0.945 22 A CB 0.090 19.271 19.000 0.302 0.000 1.296 22 A HN 0.050 nan 8.150 nan 0.000 0.592 23 L N 0.621 121.747 121.223 -0.162 0.000 1.991 23 L HA -0.299 4.041 4.340 -0.001 0.000 0.221 23 L C 2.676 179.460 176.870 -0.143 0.000 1.079 23 L CA 2.866 57.635 54.840 -0.119 0.000 0.778 23 L CB -0.779 41.221 42.059 -0.098 0.000 0.893 23 L HN 0.769 nan 8.230 nan 0.000 0.437 24 E N 0.040 120.084 120.200 -0.259 0.000 2.048 24 E HA -0.290 4.060 4.350 -0.001 0.000 0.202 24 E C 2.133 178.636 176.600 -0.163 0.000 1.021 24 E CA 1.683 57.946 56.400 -0.228 0.000 0.825 24 E CB -1.289 28.209 29.700 -0.338 0.000 0.756 24 E HN 0.429 nan 8.360 nan 0.000 0.454 25 A N 1.221 123.915 122.820 -0.209 0.000 1.978 25 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 25 A C 2.450 180.005 177.584 -0.049 0.000 1.170 25 A CA 2.368 54.267 52.037 -0.229 0.000 0.636 25 A CB -1.034 17.755 19.000 -0.351 0.000 0.810 25 A HN 0.417 nan 8.150 nan 0.000 0.448 26 A N -1.542 121.315 122.820 0.063 0.000 2.121 26 A HA 0.332 4.652 4.320 -0.001 0.000 0.218 26 A C 1.875 179.520 177.584 0.102 0.000 1.154 26 A CA 1.443 53.580 52.037 0.165 0.000 0.679 26 A CB -1.095 17.975 19.000 0.116 0.000 0.795 26 A HN 2.055 nan 8.150 nan 0.000 0.458 27 G N -0.790 108.034 108.800 0.039 0.000 2.248 27 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.263 27 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.263 27 G C -0.475 174.425 174.900 -0.000 0.000 1.082 27 G CA 0.173 45.285 45.100 0.020 0.000 0.863 27 G HN 0.527 nan 8.290 nan 0.000 0.495 28 N N -0.191 118.499 118.700 -0.017 0.000 2.312 28 N HA 0.642 5.381 4.740 -0.001 0.000 0.296 28 N C -2.784 172.703 175.510 -0.038 0.000 1.193 28 N CA -1.641 51.395 53.050 -0.024 0.000 0.773 28 N CB 1.623 40.096 38.487 -0.022 0.000 1.435 28 N HN -0.036 nan 8.380 nan 0.000 0.484 29 P HA 0.069 nan 4.420 nan 0.000 0.266 29 P C -0.058 177.217 177.300 -0.041 0.000 1.195 29 P CA 0.084 63.165 63.100 -0.033 0.000 0.768 29 P CB 0.214 31.900 31.700 -0.024 0.000 0.838 30 T N 0.661 115.188 114.554 -0.044 0.000 2.912 30 T HA 0.585 4.935 4.350 -0.001 0.000 0.280 30 T C 0.327 175.012 174.700 -0.024 0.000 0.989 30 T CA -0.937 61.135 62.100 -0.047 0.000 0.995 30 T CB 1.227 70.054 68.868 -0.067 0.000 1.077 30 T HN 0.186 nan 8.240 nan 0.000 0.531 31 R N 0.089 120.580 120.500 -0.015 0.000 2.549 31 R HA 0.354 4.693 4.340 -0.001 0.000 0.259 31 R C 0.956 177.263 176.300 0.011 0.000 1.095 31 R CA -0.821 55.278 56.100 -0.000 0.000 1.148 31 R CB 0.245 30.548 30.300 0.004 0.000 1.181 31 R HN 0.625 nan 8.270 nan 0.000 0.571 32 D N 0.884 121.295 120.400 0.018 0.000 2.123 32 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 32 D C -0.093 176.233 176.300 0.044 0.000 0.992 32 D CA 1.703 55.719 54.000 0.027 0.000 0.833 32 D CB 0.283 41.099 40.800 0.026 0.000 0.954 32 D HN 0.344 nan 8.370 nan 0.000 0.455 33 Q N 0.648 120.481 119.800 0.055 0.000 2.327 33 Q HA 0.290 4.629 4.340 -0.001 0.000 0.270 33 Q C -0.744 175.317 176.000 0.101 0.000 1.022 33 Q CA -0.499 55.358 55.803 0.089 0.000 0.773 33 Q CB 2.268 31.067 28.738 0.101 0.000 1.251 33 Q HN -0.009 nan 8.270 nan 0.000 0.457 34 E N 2.440 122.717 120.200 0.128 0.000 2.256 34 E HA 0.453 4.803 4.350 -0.001 0.000 0.267 34 E C -0.456 176.299 176.600 0.258 0.000 0.892 34 E CA -0.805 55.682 56.400 0.145 0.000 0.775 34 E CB 2.338 32.089 29.700 0.084 0.000 1.207 34 E HN 0.546 nan 8.360 nan 0.000 0.420 35 I N 2.254 122.989 120.570 0.276 0.000 2.291 35 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 35 I C 0.255 176.670 176.117 0.495 0.000 1.064 35 I CA -0.294 61.211 61.300 0.342 0.000 1.269 35 I CB 0.598 38.717 38.000 0.199 0.000 1.418 35 I HN 0.274 nan 8.210 nan 0.000 0.485 36 W N 6.238 127.638 121.300 0.166 0.000 3.810 36 W HA 0.183 4.843 4.660 -0.001 0.000 0.395 36 W C 0.427 176.997 176.519 0.085 0.000 1.216 36 W CA -0.491 56.925 57.345 0.118 0.000 0.895 36 W CB 1.305 30.837 29.460 0.120 0.000 2.031 36 W HN 0.513 nan 8.180 nan 0.000 0.639 37 N N 1.704 120.044 118.700 -0.600 0.000 2.362 37 N HA 0.022 4.761 4.740 -0.001 0.000 0.204 37 N C -0.315 175.156 175.510 -0.066 0.000 1.166 37 N CA 0.122 52.887 53.050 -0.474 0.000 0.831 37 N CB -0.127 37.922 38.487 -0.731 0.000 1.008 37 N HN 0.190 nan 8.380 nan 0.000 0.472 38 R N 0.395 120.927 120.500 0.052 0.000 2.396 38 R HA 0.319 4.658 4.340 -0.001 0.000 0.292 38 R C 0.265 176.595 176.300 0.049 0.000 1.240 38 R CA -0.408 55.768 56.100 0.127 0.000 1.270 38 R CB 0.207 30.590 30.300 0.138 0.000 1.108 38 R HN -0.011 nan 8.270 nan 0.000 0.573 39 L N 1.435 122.656 121.223 -0.004 0.000 2.156 39 L HA 0.183 4.523 4.340 -0.001 0.000 0.208 39 L C 0.791 177.566 176.870 -0.160 0.000 1.095 39 L CA 1.281 56.023 54.840 -0.163 0.000 0.770 39 L CB -0.098 41.812 42.059 -0.247 0.000 0.914 39 L HN 0.497 nan 8.230 nan 0.000 0.439 40 A N -1.001 121.858 122.820 0.064 0.000 2.365 40 A HA 0.574 4.893 4.320 -0.001 0.000 0.318 40 A C -0.262 177.417 177.584 0.160 0.000 1.091 40 A CA -0.676 51.462 52.037 0.169 0.000 0.763 40 A CB 0.839 19.948 19.000 0.181 0.000 1.248 40 A HN 0.020 nan 8.150 nan 0.000 0.442 41 K N 2.121 122.619 120.400 0.164 0.000 2.118 41 K HA 0.333 4.652 4.320 -0.001 0.000 0.264 41 K C -1.770 174.976 176.600 0.244 0.000 1.000 41 K CA -1.804 54.571 56.287 0.148 0.000 0.929 41 K CB 0.865 33.422 32.500 0.095 0.000 1.021 41 K HN 0.308 nan 8.250 nan 0.000 0.463 42 P HA -0.251 nan 4.420 nan 0.000 0.218 42 P C 0.322 177.619 177.300 -0.006 0.000 1.152 42 P CA 1.495 64.621 63.100 0.043 0.000 0.857 42 P CB 0.048 31.741 31.700 -0.012 0.000 0.787 43 D N -1.442 118.995 120.400 0.062 0.000 2.323 43 D HA 0.075 4.715 4.640 -0.001 0.000 0.239 43 D C 0.133 176.499 176.300 0.111 0.000 1.129 43 D CA -0.201 53.829 54.000 0.049 0.000 0.865 43 D CB -0.121 40.699 40.800 0.033 0.000 0.913 43 D HN 0.021 nan 8.370 nan 0.000 0.517 44 A N 1.946 124.909 122.820 0.238 0.000 2.328 44 A HA 0.480 4.800 4.320 -0.001 0.000 0.284 44 A C -2.334 175.387 177.584 0.229 0.000 1.160 44 A CA -1.366 50.794 52.037 0.206 0.000 0.818 44 A CB 0.517 19.632 19.000 0.192 0.000 1.087 44 A HN 0.073 nan 8.150 nan 0.000 0.504 45 P HA 0.430 nan 4.420 nan 0.000 0.268 45 P C 0.511 177.767 177.300 -0.074 0.000 1.205 45 P CA 1.212 64.313 63.100 0.001 0.000 0.771 45 P CB 0.743 32.409 31.700 -0.056 0.000 0.858 46 G N 1.297 110.071 108.800 -0.043 0.000 2.462 46 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.685 46 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.685 46 G C -1.236 173.671 174.900 0.012 0.000 1.295 46 G CA -0.792 44.249 45.100 -0.099 0.000 0.941 46 G HN 0.677 nan 8.290 nan 0.000 0.554 47 E N 0.427 120.601 120.200 -0.044 0.000 2.070 47 E HA 0.286 4.635 4.350 -0.001 0.000 0.282 47 E C 0.214 176.837 176.600 0.038 0.000 1.104 47 E CA -0.525 55.888 56.400 0.022 0.000 0.876 47 E CB -0.042 29.640 29.700 -0.028 0.000 1.055 47 E HN 0.491 nan 8.360 nan 0.000 0.401 48 H N 5.620 124.686 119.070 -0.005 0.000 2.975 48 H HA 0.164 4.719 4.556 -0.001 0.000 0.303 48 H C 0.351 175.715 175.328 0.060 0.000 1.023 48 H CA 0.211 56.281 56.048 0.036 0.000 1.473 48 H CB 0.257 30.046 29.762 0.045 0.000 1.498 48 H HN 0.488 nan 8.280 nan 0.000 0.549 49 I N 0.856 121.517 120.570 0.152 0.000 3.074 49 I HA 0.446 4.615 4.170 -0.001 0.000 0.310 49 I C -1.417 174.803 176.117 0.171 0.000 1.153 49 I CA -1.437 59.968 61.300 0.174 0.000 0.993 49 I CB 2.398 40.559 38.000 0.268 0.000 1.237 49 I HN 0.275 nan 8.210 nan 0.000 0.443 50 L N 4.231 125.545 121.223 0.150 0.000 2.341 50 L HA 0.685 5.025 4.340 -0.001 0.000 0.278 50 L C -1.578 175.358 176.870 0.110 0.000 1.005 50 L CA -0.253 54.631 54.840 0.073 0.000 0.818 50 L CB 1.583 43.671 42.059 0.050 0.000 1.259 50 L HN 0.629 nan 8.230 nan 0.000 0.418 51 L N 6.392 127.655 121.223 0.067 0.000 2.334 51 L HA 0.688 5.028 4.340 -0.001 0.000 0.276 51 L C -0.799 175.985 176.870 -0.143 0.000 1.014 51 L CA -0.878 54.030 54.840 0.113 0.000 0.815 51 L CB 1.780 44.007 42.059 0.280 0.000 1.268 51 L HN 0.591 nan 8.230 nan 0.000 0.428 52 L N 0.492 121.495 121.223 -0.367 0.000 2.540 52 L HA 1.055 5.395 4.340 -0.001 0.000 0.256 52 L C -0.741 175.550 176.870 -0.966 0.000 1.001 52 L CA -0.296 54.062 54.840 -0.803 0.000 0.843 52 L CB 1.442 43.242 42.059 -0.433 0.000 1.436 52 L HN 0.675 nan 8.230 nan 0.000 0.410 53 G N 0.829 108.828 108.800 -1.336 0.000 2.368 53 G HA2 0.482 4.442 3.960 -0.001 0.000 0.293 53 G HA3 0.482 4.442 3.960 -0.001 0.000 0.293 53 G C -2.152 172.404 174.900 -0.575 0.000 1.467 53 G CA -0.597 44.067 45.100 -0.727 0.000 0.804 53 G HN 0.774 nan 8.290 nan 0.000 0.535 54 Q N -1.125 118.602 119.800 -0.123 0.000 2.399 54 Q HA 0.693 5.033 4.340 -0.001 0.000 0.276 54 Q C -0.971 175.047 176.000 0.031 0.000 1.098 54 Q CA -1.023 54.740 55.803 -0.067 0.000 0.827 54 Q CB 3.243 31.872 28.738 -0.182 0.000 1.386 54 Q HN 0.418 nan 8.270 nan 0.000 0.443 55 V N 1.777 121.652 119.914 -0.064 0.000 2.448 55 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 55 V C -1.284 174.681 176.094 -0.214 0.000 1.025 55 V CA -0.742 61.561 62.300 0.005 0.000 0.859 55 V CB 0.641 32.531 31.823 0.111 0.000 0.988 55 V HN 0.616 nan 8.190 nan 0.000 0.431 56 Y N 2.267 122.610 120.300 0.072 0.000 2.446 56 Y HA 0.570 5.119 4.550 -0.001 0.000 0.345 56 Y C 0.263 176.191 175.900 0.046 0.000 0.984 56 Y CA -1.089 57.042 58.100 0.051 0.000 1.058 56 Y CB 1.642 40.112 38.460 0.015 0.000 1.220 56 Y HN 0.827 nan 8.280 nan 0.000 0.455 57 D N -0.054 120.461 120.400 0.191 0.000 2.466 57 D HA 0.218 4.858 4.640 -0.001 0.000 0.262 57 D C 1.372 177.720 176.300 0.081 0.000 1.177 57 D CA -0.520 53.548 54.000 0.114 0.000 1.035 57 D CB 0.641 41.504 40.800 0.104 0.000 1.105 57 D HN 0.655 nan 8.370 nan 0.000 0.551 58 G N -0.850 107.978 108.800 0.047 0.000 2.535 58 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 58 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 58 G C 0.981 175.865 174.900 -0.027 0.000 1.122 58 G CA 0.216 45.325 45.100 0.016 0.000 0.769 58 G HN 0.479 nan 8.290 nan 0.000 0.549 59 N N 0.251 118.916 118.700 -0.059 0.000 2.373 59 N HA 0.090 4.830 4.740 -0.001 0.000 0.181 59 N C 1.687 176.961 175.510 -0.393 0.000 1.082 59 N CA 0.930 53.860 53.050 -0.200 0.000 0.885 59 N CB 0.481 38.877 38.487 -0.151 0.000 0.977 59 N HN 0.391 nan 8.380 nan 0.000 0.462 60 G N 0.559 109.235 108.800 -0.208 0.000 2.144 60 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 60 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 60 G C -0.472 174.462 174.900 0.058 0.000 0.988 60 G CA -0.216 44.825 45.100 -0.099 0.000 0.659 60 G HN 0.516 nan 8.290 nan 0.000 0.522 61 H N -0.417 118.779 119.070 0.210 0.000 2.467 61 H HA 0.618 5.173 4.556 -0.001 0.000 0.331 61 H C 1.000 176.385 175.328 0.094 0.000 1.120 61 H CA -0.973 55.169 56.048 0.156 0.000 1.270 61 H CB 1.180 30.993 29.762 0.085 0.000 1.466 61 H HN 0.168 nan 8.280 nan 0.000 0.504 62 L N 2.558 123.854 121.223 0.121 0.000 2.485 62 L HA 0.015 4.354 4.340 -0.001 0.000 0.275 62 L C -0.266 176.608 176.870 0.005 0.000 1.207 62 L CA -0.200 54.574 54.840 -0.111 0.000 0.855 62 L CB 0.422 42.419 42.059 -0.104 0.000 1.114 62 L HN 0.418 nan 8.230 nan 0.000 0.485 63 V N 4.949 124.852 119.914 -0.018 0.000 2.277 63 V HA 0.206 4.326 4.120 -0.001 0.000 0.269 63 V C 0.948 177.103 176.094 0.102 0.000 1.036 63 V CA -0.377 61.958 62.300 0.059 0.000 0.821 63 V CB 0.754 32.614 31.823 0.062 0.000 1.052 63 V HN 0.703 nan 8.190 nan 0.000 0.462 64 R N 1.927 122.509 120.500 0.136 0.000 2.319 64 R HA 0.051 4.391 4.340 -0.001 0.000 0.204 64 R C 0.326 176.854 176.300 0.380 0.000 0.954 64 R CA 0.531 56.767 56.100 0.226 0.000 1.066 64 R CB 0.086 30.516 30.300 0.217 0.000 0.991 64 R HN 0.841 nan 8.270 nan 0.000 0.486 65 D N -0.943 119.651 120.400 0.322 0.000 2.599 65 D HA -0.013 4.627 4.640 -0.001 0.000 0.249 65 D C -0.120 176.402 176.300 0.369 0.000 1.313 65 D CA -0.433 53.838 54.000 0.452 0.000 0.815 65 D CB 0.034 40.989 40.800 0.259 0.000 1.077 65 D HN -0.048 nan 8.370 nan 0.000 0.492 66 S N -0.182 115.707 115.700 0.315 0.000 2.593 66 S HA 0.521 4.991 4.470 -0.001 0.000 0.269 66 S C -0.313 174.503 174.600 0.360 0.000 1.334 66 S CA -0.820 57.539 58.200 0.264 0.000 1.015 66 S CB 0.864 64.169 63.200 0.175 0.000 0.912 66 S HN 0.255 nan 8.310 nan 0.000 0.541 67 F N 1.251 121.281 119.950 0.133 0.000 2.547 67 F HA 0.736 5.262 4.527 -0.001 0.000 0.316 67 F C -1.782 174.094 175.800 0.127 0.000 1.121 67 F CA -1.183 56.887 58.000 0.116 0.000 0.911 67 F CB 1.116 40.137 39.000 0.035 0.000 1.179 67 F HN 0.538 nan 8.300 nan 0.000 0.443 68 L N 4.795 125.579 121.223 -0.732 0.000 2.370 68 L HA 0.570 4.910 4.340 -0.001 0.000 0.266 68 L C -1.084 175.279 176.870 -0.845 0.000 1.002 68 L CA -0.519 53.946 54.840 -0.626 0.000 0.818 68 L CB 2.382 44.054 42.059 -0.644 0.000 1.325 68 L HN 0.562 nan 8.230 nan 0.000 0.418 69 E N 1.460 121.385 120.200 -0.458 0.000 2.234 69 E HA 0.676 5.026 4.350 -0.001 0.000 0.266 69 E C -1.364 175.107 176.600 -0.215 0.000 0.877 69 E CA -0.845 55.340 56.400 -0.359 0.000 0.758 69 E CB 3.050 32.730 29.700 -0.033 0.000 1.170 69 E HN 0.385 nan 8.360 nan 0.000 0.415 70 V N -0.215 119.511 119.914 -0.314 0.000 2.735 70 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 70 V C -1.124 175.057 176.094 0.145 0.000 1.061 70 V CA -0.779 61.464 62.300 -0.094 0.000 0.913 70 V CB 2.129 33.851 31.823 -0.169 0.000 1.005 70 V HN 0.833 nan 8.190 nan 0.000 0.428 71 W N 5.964 127.305 121.300 0.070 0.000 2.830 71 W HA 0.690 5.350 4.660 -0.000 0.000 0.335 71 W C -1.467 175.198 176.519 0.243 0.000 1.043 71 W CA -0.455 57.023 57.345 0.222 0.000 1.239 71 W CB 2.129 31.743 29.460 0.257 0.000 1.378 71 W HN 1.033 nan 8.180 nan 0.000 0.456 72 Q N 3.884 123.629 119.800 -0.091 0.000 2.482 72 Q HA 0.749 5.088 4.340 -0.001 0.000 0.286 72 Q C -1.451 174.246 176.000 -0.505 0.000 1.007 72 Q CA -0.927 54.756 55.803 -0.201 0.000 0.801 72 Q CB 1.980 30.662 28.738 -0.094 0.000 1.455 72 Q HN 0.389 nan 8.270 nan 0.000 0.398 73 A N 1.426 123.696 122.820 -0.916 0.000 2.313 73 A HA 0.441 4.760 4.320 -0.001 0.000 0.261 73 A C -0.229 177.042 177.584 -0.522 0.000 1.090 73 A CA 0.098 51.525 52.037 -1.017 0.000 0.807 73 A CB 0.056 18.432 19.000 -1.041 0.000 1.055 73 A HN 0.895 nan 8.150 nan 0.000 0.492 74 D N 0.040 120.128 120.400 -0.519 0.000 2.398 74 D HA 0.372 5.011 4.640 -0.001 0.000 0.264 74 D C 1.155 177.102 176.300 -0.589 0.000 1.263 74 D CA 0.213 53.719 54.000 -0.822 0.000 1.037 74 D CB 0.171 40.561 40.800 -0.683 0.000 1.101 74 D HN 0.454 nan 8.370 nan 0.000 0.551 75 A N -0.312 122.171 122.820 -0.562 0.000 1.972 75 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 75 A C 1.647 179.066 177.584 -0.275 0.000 1.169 75 A CA 1.226 53.041 52.037 -0.371 0.000 0.635 75 A CB -0.757 18.054 19.000 -0.315 0.000 0.810 75 A HN 0.543 nan 8.150 nan 0.000 0.446 76 N N -0.533 118.013 118.700 -0.255 0.000 2.461 76 N HA 0.142 4.881 4.740 -0.001 0.000 0.188 76 N C 0.990 176.384 175.510 -0.193 0.000 1.134 76 N CA 0.968 53.905 53.050 -0.187 0.000 0.878 76 N CB 0.104 38.503 38.487 -0.147 0.000 0.972 76 N HN 0.636 nan 8.380 nan 0.000 0.456 77 G N 1.055 109.697 108.800 -0.263 0.000 2.225 77 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 77 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 77 G C -0.268 174.458 174.900 -0.290 0.000 1.060 77 G CA 0.068 44.996 45.100 -0.287 0.000 0.833 77 G HN 0.445 nan 8.290 nan 0.000 0.498 78 E N -0.585 119.427 120.200 -0.314 0.000 2.210 78 E HA 0.611 4.960 4.350 -0.001 0.000 0.266 78 E C -0.636 175.793 176.600 -0.286 0.000 0.883 78 E CA -1.093 55.176 56.400 -0.218 0.000 0.761 78 E CB 0.968 30.597 29.700 -0.118 0.000 1.156 78 E HN 0.207 nan 8.360 nan 0.000 0.412 79 Y N 2.540 122.777 120.300 -0.106 0.000 2.365 79 Y HA 0.150 4.700 4.550 -0.000 0.000 0.340 79 Y C 0.087 175.970 175.900 -0.028 0.000 1.016 79 Y CA -0.329 57.666 58.100 -0.174 0.000 1.196 79 Y CB 1.113 39.480 38.460 -0.156 0.000 1.167 79 Y HN 0.294 nan 8.280 nan 0.000 0.509 80 Q N 3.999 123.872 119.800 0.122 0.000 2.466 80 Q HA 0.104 4.444 4.340 -0.001 0.000 0.242 80 Q C 0.050 176.227 176.000 0.294 0.000 1.046 80 Q CA -0.301 55.612 55.803 0.182 0.000 0.841 80 Q CB 1.093 29.940 28.738 0.181 0.000 1.193 80 Q HN 0.820 nan 8.270 nan 0.000 0.508 81 D N 0.580 121.198 120.400 0.362 0.000 2.289 81 D HA -0.053 4.587 4.640 -0.001 0.000 0.207 81 D C 0.434 176.904 176.300 0.284 0.000 0.966 81 D CA 0.117 54.381 54.000 0.440 0.000 0.868 81 D CB 0.196 41.227 40.800 0.386 0.000 0.943 81 D HN 0.306 nan 8.370 nan 0.000 0.514 82 A N 0.705 123.647 122.820 0.204 0.000 2.785 82 A HA 0.136 4.455 4.320 -0.001 0.000 0.294 82 A C -0.683 176.999 177.584 0.163 0.000 1.597 82 A CA -0.487 51.643 52.037 0.155 0.000 1.283 82 A CB -1.491 17.572 19.000 0.105 0.000 1.088 82 A HN 0.282 nan 8.150 nan 0.000 0.568 83 Y N 3.201 123.555 120.300 0.089 0.000 2.569 83 Y HA 0.215 4.765 4.550 -0.001 0.000 0.332 83 Y C 0.246 176.187 175.900 0.068 0.000 1.120 83 Y CA 0.907 59.059 58.100 0.088 0.000 1.416 83 Y CB 0.177 38.691 38.460 0.090 0.000 1.210 83 Y HN 0.686 nan 8.280 nan 0.000 0.528 84 N N 5.544 124.053 118.700 -0.318 0.000 2.406 84 N HA 0.146 4.885 4.740 -0.001 0.000 0.283 84 N C -0.200 175.138 175.510 -0.285 0.000 1.074 84 N CA -0.502 52.451 53.050 -0.160 0.000 0.916 84 N CB 1.338 39.795 38.487 -0.050 0.000 1.639 84 N HN 0.799 nan 8.380 nan 0.000 0.485 85 L N 1.784 122.933 121.223 -0.123 0.000 2.362 85 L HA 0.033 4.373 4.340 -0.001 0.000 0.219 85 L C 1.592 178.433 176.870 -0.049 0.000 1.134 85 L CA 0.910 55.705 54.840 -0.075 0.000 0.807 85 L CB 0.063 42.146 42.059 0.040 0.000 0.927 85 L HN 0.586 nan 8.230 nan 0.000 0.447 86 E N -0.309 119.867 120.200 -0.039 0.000 2.285 86 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 86 E C 0.278 176.865 176.600 -0.022 0.000 0.997 86 E CA -0.110 56.281 56.400 -0.016 0.000 0.845 86 E CB 0.207 29.906 29.700 -0.002 0.000 0.782 86 E HN 0.453 nan 8.360 nan 0.000 0.491 87 N N 0.329 118.996 118.700 -0.054 0.000 2.441 87 N HA -0.011 4.728 4.740 -0.001 0.000 0.251 87 N C 0.445 175.949 175.510 -0.011 0.000 1.242 87 N CA 0.297 53.326 53.050 -0.036 0.000 0.898 87 N CB 0.965 39.408 38.487 -0.074 0.000 1.100 87 N HN 0.030 nan 8.380 nan 0.000 0.443 88 A N 1.030 123.874 122.820 0.041 0.000 2.016 88 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 88 A C 0.287 177.961 177.584 0.150 0.000 1.162 88 A CA 0.919 53.006 52.037 0.084 0.000 0.662 88 A CB -0.147 18.909 19.000 0.092 0.000 0.812 88 A HN 0.578 nan 8.150 nan 0.000 0.450 89 F N -0.077 119.848 119.950 -0.040 0.000 2.581 89 F HA 0.516 5.042 4.527 -0.001 0.000 0.311 89 F C -1.594 174.169 175.800 -0.061 0.000 1.113 89 F CA -1.305 56.662 58.000 -0.055 0.000 0.935 89 F CB 1.480 40.435 39.000 -0.074 0.000 1.232 89 F HN -0.042 nan 8.300 nan 0.000 0.445 90 N N 3.442 121.555 118.700 -0.978 0.000 2.296 90 N HA 0.193 4.932 4.740 -0.001 0.000 0.294 90 N C -0.161 174.712 175.510 -1.060 0.000 1.033 90 N CA -0.403 52.237 53.050 -0.684 0.000 0.839 90 N CB 2.188 40.420 38.487 -0.425 0.000 1.395 90 N HN 0.580 nan 8.380 nan 0.000 0.479 91 S N 0.776 116.217 115.700 -0.431 0.000 2.481 91 S HA 0.044 4.514 4.470 -0.001 0.000 0.231 91 S C 0.214 174.896 174.600 0.137 0.000 0.996 91 S CA 0.651 58.724 58.200 -0.211 0.000 0.942 91 S CB -0.070 62.942 63.200 -0.314 0.000 0.768 91 S HN 0.530 nan 8.310 nan 0.000 0.520 92 F N 0.385 120.477 119.950 0.236 0.000 2.522 92 F HA 0.687 5.213 4.527 -0.001 0.000 0.324 92 F C 0.220 176.160 175.800 0.233 0.000 1.077 92 F CA -0.324 57.904 58.000 0.380 0.000 0.944 92 F CB 1.476 40.771 39.000 0.492 0.000 1.175 92 F HN 0.008 nan 8.300 nan 0.000 0.468 93 G N 4.017 112.410 108.800 -0.677 0.000 2.645 93 G HA2 0.666 4.625 3.960 -0.001 0.000 0.292 93 G HA3 0.666 4.625 3.960 -0.001 0.000 0.292 93 G C -1.981 172.418 174.900 -0.835 0.000 1.415 93 G CA -1.102 43.682 45.100 -0.527 0.000 0.785 93 G HN 0.714 nan 8.290 nan 0.000 0.483 94 R N -1.022 119.171 120.500 -0.512 0.000 2.771 94 R HA 0.814 5.153 4.340 -0.001 0.000 0.274 94 R C -1.113 174.713 176.300 -0.790 0.000 0.987 94 R CA -0.688 55.108 56.100 -0.507 0.000 0.908 94 R CB 2.587 32.886 30.300 -0.001 0.000 1.213 94 R HN 0.667 nan 8.270 nan 0.000 0.468 95 T N -0.292 113.799 114.554 -0.772 0.000 2.739 95 T HA 0.812 5.162 4.350 -0.001 0.000 0.303 95 T C -1.913 172.648 174.700 -0.232 0.000 1.389 95 T CA -0.348 61.272 62.100 -0.800 0.000 1.001 95 T CB 1.830 70.395 68.868 -0.505 0.000 1.436 95 T HN 0.710 nan 8.240 nan 0.000 0.500 96 A N 1.069 123.953 122.820 0.107 0.000 2.606 96 A HA 0.782 5.101 4.320 -0.001 0.000 0.293 96 A C -0.239 177.541 177.584 0.327 0.000 1.082 96 A CA -0.428 51.820 52.037 0.351 0.000 0.685 96 A CB 1.185 20.599 19.000 0.691 0.000 1.284 96 A HN 1.148 nan 8.150 nan 0.000 0.408 97 T N -0.104 114.642 114.554 0.320 0.000 2.856 97 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 97 T C 0.531 175.283 174.700 0.087 0.000 0.980 97 T CA 0.291 62.541 62.100 0.251 0.000 1.091 97 T CB 0.595 69.619 68.868 0.260 0.000 0.936 97 T HN 1.518 nan 8.240 nan 0.000 0.503 98 T N 1.100 115.664 114.554 0.017 0.000 2.928 98 T HA 0.158 4.507 4.350 -0.001 0.000 0.305 98 T C 0.668 175.366 174.700 -0.003 0.000 1.035 98 T CA -0.653 61.374 62.100 -0.121 0.000 1.145 98 T CB -0.083 68.759 68.868 -0.044 0.000 0.963 98 T HN 0.418 nan 8.240 nan 0.000 0.545 99 F N 1.404 121.373 119.950 0.032 0.000 2.546 99 F HA 0.045 4.572 4.527 -0.001 0.000 0.298 99 F C 1.812 177.629 175.800 0.028 0.000 1.120 99 F CA -0.035 57.982 58.000 0.028 0.000 1.456 99 F CB -0.813 38.194 39.000 0.012 0.000 1.088 99 F HN 0.701 nan 8.300 nan 0.000 0.572 100 D N 0.208 120.697 120.400 0.149 0.000 2.626 100 D HA 0.118 4.758 4.640 -0.001 0.000 0.260 100 D C 2.205 178.545 176.300 0.067 0.000 1.281 100 D CA 0.539 54.595 54.000 0.094 0.000 1.098 100 D CB -0.893 39.945 40.800 0.063 0.000 0.923 100 D HN 0.035 nan 8.370 nan 0.000 0.233 101 A N 0.134 122.979 122.820 0.041 0.000 1.997 101 A HA 0.096 4.416 4.320 -0.001 0.000 0.221 101 A C 1.902 179.496 177.584 0.017 0.000 1.172 101 A CA 2.847 54.898 52.037 0.024 0.000 0.645 101 A CB -1.444 17.563 19.000 0.011 0.000 0.813 101 A HN 1.139 nan 8.150 nan 0.000 0.454 102 G N -0.891 107.928 108.800 0.031 0.000 2.289 102 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.280 102 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.280 102 G C -0.221 174.687 174.900 0.012 0.000 1.089 102 G CA 0.594 45.718 45.100 0.040 0.000 0.939 102 G HN 0.941 nan 8.290 nan 0.000 0.499 103 E N -0.114 120.089 120.200 0.005 0.000 2.266 103 E HA 0.684 5.034 4.350 -0.001 0.000 0.268 103 E C 0.612 177.210 176.600 -0.004 0.000 0.879 103 E CA -1.431 54.921 56.400 -0.080 0.000 0.762 103 E CB 1.441 31.065 29.700 -0.127 0.000 1.199 103 E HN 0.452 nan 8.360 nan 0.000 0.422 104 W N 2.258 123.557 121.300 -0.001 0.000 2.671 104 W HA 0.739 5.398 4.660 -0.000 0.000 0.360 104 W C -1.058 175.432 176.519 -0.047 0.000 1.128 104 W CA -0.891 56.441 57.345 -0.022 0.000 1.184 104 W CB 0.762 30.203 29.460 -0.032 0.000 1.415 104 W HN 0.581 nan 8.180 nan 0.000 0.604 105 T N -0.708 114.014 114.554 0.279 0.000 2.923 105 T HA 0.726 5.076 4.350 -0.001 0.000 0.311 105 T C -1.496 173.235 174.700 0.052 0.000 1.183 105 T CA -0.836 61.297 62.100 0.055 0.000 1.020 105 T CB 2.068 70.875 68.868 -0.101 0.000 1.165 105 T HN 0.518 nan 8.240 nan 0.000 0.482 106 L N 2.029 123.217 121.223 -0.059 0.000 2.422 106 L HA 0.549 4.888 4.340 -0.001 0.000 0.264 106 L C -0.720 175.947 176.870 -0.337 0.000 0.984 106 L CA -0.995 53.765 54.840 -0.133 0.000 0.819 106 L CB 2.346 44.431 42.059 0.043 0.000 1.330 106 L HN 0.759 nan 8.230 nan 0.000 0.410 107 H N 1.400 120.499 119.070 0.049 0.000 2.638 107 H HA 0.506 5.062 4.556 -0.001 0.000 0.317 107 H C -0.595 174.769 175.328 0.061 0.000 1.006 107 H CA -0.170 55.920 56.048 0.071 0.000 1.222 107 H CB 2.094 31.901 29.762 0.075 0.000 1.419 107 H HN 0.524 nan 8.280 nan 0.000 0.489 108 T N 1.481 116.119 114.554 0.140 0.000 2.645 108 T HA 0.439 4.789 4.350 -0.001 0.000 0.300 108 T C -0.968 173.728 174.700 -0.005 0.000 1.210 108 T CA -0.504 61.661 62.100 0.109 0.000 1.034 108 T CB 1.238 70.184 68.868 0.130 0.000 1.537 108 T HN 0.351 nan 8.240 nan 0.000 0.492 109 V N 0.499 120.383 119.914 -0.050 0.000 2.769 109 V HA 0.745 4.865 4.120 -0.001 0.000 0.312 109 V C -0.177 175.814 176.094 -0.172 0.000 1.058 109 V CA -1.031 61.141 62.300 -0.213 0.000 0.952 109 V CB 1.415 32.993 31.823 -0.408 0.000 1.019 109 V HN 0.945 nan 8.190 nan 0.000 0.445 110 K N 4.706 124.975 120.400 -0.218 0.000 2.379 110 K HA 0.364 4.683 4.320 -0.001 0.000 0.284 110 K C -2.300 174.102 176.600 -0.330 0.000 1.044 110 K CA -1.417 54.671 56.287 -0.330 0.000 0.974 110 K CB 0.679 32.916 32.500 -0.439 0.000 0.962 110 K HN 0.712 nan 8.250 nan 0.000 0.474 111 P HA 0.087 nan 4.420 nan 0.000 0.275 111 P C -0.209 176.908 177.300 -0.305 0.000 1.228 111 P CA -0.373 62.529 63.100 -0.330 0.000 0.786 111 P CB 1.113 32.627 31.700 -0.311 0.000 0.927 112 G N 1.390 110.003 108.800 -0.312 0.000 2.599 112 G HA2 0.337 4.297 3.960 -0.001 0.000 0.264 112 G HA3 0.337 4.297 3.960 -0.001 0.000 0.264 112 G C -0.356 174.419 174.900 -0.209 0.000 1.200 112 G CA -0.573 44.384 45.100 -0.238 0.000 0.896 112 G HN 0.369 nan 8.290 nan 0.000 0.536 113 V N 0.151 119.986 119.914 -0.131 0.000 2.637 113 V HA 0.342 4.461 4.120 -0.001 0.000 0.296 113 V C 0.697 176.751 176.094 -0.067 0.000 1.046 113 V CA -0.081 62.178 62.300 -0.069 0.000 1.066 113 V CB 0.982 32.786 31.823 -0.032 0.000 0.968 113 V HN 0.755 nan 8.190 nan 0.000 0.483 114 V N 3.147 123.055 119.914 -0.010 0.000 2.823 114 V HA 0.710 4.829 4.120 -0.001 0.000 0.312 114 V C -0.437 175.696 176.094 0.065 0.000 1.072 114 V CA -1.023 61.292 62.300 0.026 0.000 0.937 114 V CB 2.285 34.137 31.823 0.050 0.000 1.013 114 V HN 0.737 nan 8.190 nan 0.000 0.430 115 N N 3.574 122.304 118.700 0.050 0.000 2.509 115 N HA 0.377 5.116 4.740 -0.001 0.000 0.287 115 N C -0.092 175.443 175.510 0.042 0.000 1.121 115 N CA -0.290 52.784 53.050 0.040 0.000 0.977 115 N CB 1.211 39.713 38.487 0.025 0.000 1.167 115 N HN 1.050 nan 8.380 nan 0.000 0.476 116 N N 0.089 118.802 118.700 0.023 0.000 2.328 116 N HA 0.144 4.884 4.740 -0.001 0.000 0.277 116 N C 0.795 176.308 175.510 0.005 0.000 1.286 116 N CA -0.167 52.885 53.050 0.004 0.000 0.949 116 N CB -0.209 38.267 38.487 -0.018 0.000 1.136 116 N HN 0.404 nan 8.380 nan 0.000 0.550 117 A N -0.931 121.885 122.820 -0.005 0.000 1.972 117 A HA 0.083 4.403 4.320 -0.001 0.000 0.219 117 A C 1.984 179.569 177.584 0.002 0.000 1.169 117 A CA 1.915 53.952 52.037 -0.001 0.000 0.635 117 A CB -1.326 17.670 19.000 -0.006 0.000 0.810 117 A HN 0.874 nan 8.150 nan 0.000 0.446 118 A N -1.790 121.030 122.820 -0.000 0.000 2.238 118 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 118 A C 1.691 179.277 177.584 0.004 0.000 1.177 118 A CA 1.118 53.156 52.037 0.001 0.000 0.804 118 A CB -0.954 18.045 19.000 -0.001 0.000 0.823 118 A HN 1.862 nan 8.150 nan 0.000 0.482 119 G N -1.519 107.285 108.800 0.006 0.000 2.141 119 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.242 119 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.242 119 G C 0.066 174.970 174.900 0.008 0.000 0.982 119 G CA 0.125 45.230 45.100 0.008 0.000 0.662 119 G HN 0.885 nan 8.290 nan 0.000 0.527 120 V N 1.880 121.798 119.914 0.007 0.000 2.439 120 V HA 0.551 4.670 4.120 -0.001 0.000 0.282 120 V C -1.461 174.643 176.094 0.016 0.000 1.039 120 V CA -1.810 60.495 62.300 0.008 0.000 0.913 120 V CB 1.647 33.472 31.823 0.003 0.000 0.983 120 V HN 0.200 nan 8.190 nan 0.000 0.460 121 P HA 0.302 nan 4.420 nan 0.000 0.280 121 P C -0.740 176.589 177.300 0.049 0.000 1.244 121 P CA -0.266 62.853 63.100 0.032 0.000 0.784 121 P CB 0.826 32.540 31.700 0.023 0.000 0.913 122 M N 1.881 121.529 119.600 0.080 0.000 2.367 122 M HA 0.503 4.983 4.480 -0.001 0.000 0.339 122 M C 0.700 177.116 176.300 0.193 0.000 1.177 122 M CA -0.805 54.571 55.300 0.126 0.000 1.068 122 M CB 1.738 34.416 32.600 0.129 0.000 1.602 122 M HN 0.339 nan 8.290 nan 0.000 0.457 123 A N 2.895 125.881 122.820 0.276 0.000 2.366 123 A HA 0.488 4.808 4.320 -0.001 0.000 0.249 123 A C -2.428 175.367 177.584 0.352 0.000 1.084 123 A CA -1.242 50.976 52.037 0.302 0.000 0.794 123 A CB -0.753 18.456 19.000 0.349 0.000 1.034 123 A HN 0.440 nan 8.150 nan 0.000 0.491 124 P HA 0.138 nan 4.420 nan 0.000 0.262 124 P C -0.594 176.788 177.300 0.136 0.000 1.182 124 P CA 0.987 64.146 63.100 0.097 0.000 0.761 124 P CB 0.199 31.910 31.700 0.018 0.000 0.795 125 H N 1.494 120.485 119.070 -0.132 0.000 3.014 125 H HA 0.546 5.102 4.556 -0.001 0.000 0.337 125 H C -1.483 173.698 175.328 -0.245 0.000 1.320 125 H CA -1.045 54.745 56.048 -0.430 0.000 1.128 125 H CB 0.802 30.017 29.762 -0.912 0.000 1.862 125 H HN 0.176 nan 8.280 nan 0.000 0.536 126 I N 2.218 122.640 120.570 -0.246 0.000 2.436 126 I HA 0.156 4.326 4.170 -0.001 0.000 0.289 126 I C -0.491 175.623 176.117 -0.005 0.000 1.010 126 I CA -0.844 60.377 61.300 -0.132 0.000 1.098 126 I CB 1.667 39.582 38.000 -0.142 0.000 1.266 126 I HN 0.382 nan 8.210 nan 0.000 0.434 127 N N 7.635 126.419 118.700 0.140 0.000 2.458 127 N HA 0.485 5.225 4.740 -0.001 0.000 0.270 127 N C -0.722 174.910 175.510 0.203 0.000 1.102 127 N CA 0.034 53.221 53.050 0.228 0.000 0.967 127 N CB 1.789 40.476 38.487 0.333 0.000 1.078 127 N HN 0.445 nan 8.380 nan 0.000 0.471 128 I N 0.819 121.516 120.570 0.211 0.000 2.545 128 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 128 I C -0.239 176.023 176.117 0.241 0.000 1.040 128 I CA -0.524 60.870 61.300 0.157 0.000 1.068 128 I CB 1.851 39.917 38.000 0.109 0.000 1.251 128 I HN 0.209 nan 8.210 nan 0.000 0.424 129 S N 6.079 121.866 115.700 0.146 0.000 2.552 129 S HA 0.537 5.007 4.470 -0.001 0.000 0.314 129 S C -0.831 173.692 174.600 -0.128 0.000 1.099 129 S CA -0.433 57.797 58.200 0.051 0.000 1.070 129 S CB 1.464 64.717 63.200 0.088 0.000 0.998 129 S HN 0.366 nan 8.310 nan 0.000 0.474 130 L N 4.463 125.542 121.223 -0.241 0.000 2.295 130 L HA 0.748 5.087 4.340 -0.001 0.000 0.285 130 L C -1.683 174.977 176.870 -0.349 0.000 1.035 130 L CA -0.127 54.600 54.840 -0.188 0.000 0.806 130 L CB 0.127 42.119 42.059 -0.110 0.000 1.214 130 L HN 0.514 nan 8.230 nan 0.000 0.426 131 F N 4.110 124.085 119.950 0.041 0.000 2.563 131 F HA 0.918 5.444 4.527 -0.001 0.000 0.316 131 F C 0.181 176.034 175.800 0.088 0.000 1.076 131 F CA -0.150 57.907 58.000 0.096 0.000 0.921 131 F CB 2.070 41.195 39.000 0.208 0.000 1.209 131 F HN 0.738 nan 8.300 nan 0.000 0.462 132 A N 1.666 124.626 122.820 0.235 0.000 2.522 132 A HA 0.508 4.828 4.320 -0.001 0.000 0.294 132 A C -1.177 176.439 177.584 0.053 0.000 1.001 132 A CA -1.088 51.025 52.037 0.127 0.000 0.642 132 A CB 0.971 20.031 19.000 0.101 0.000 1.326 132 A HN 0.839 nan 8.150 nan 0.000 0.435 133 R N 0.414 120.921 120.500 0.011 0.000 2.504 133 R HA 0.352 4.691 4.340 -0.001 0.000 0.291 133 R C 1.177 177.469 176.300 -0.014 0.000 0.974 133 R CA 2.033 58.115 56.100 -0.030 0.000 1.077 133 R CB -0.177 30.083 30.300 -0.066 0.000 0.926 133 R HN 2.523 nan 8.270 nan 0.000 0.407 134 G N 3.890 112.677 108.800 -0.021 0.000 2.195 134 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 134 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 134 G C 0.128 175.010 174.900 -0.029 0.000 0.984 134 G CA 0.133 45.220 45.100 -0.021 0.000 0.633 134 G HN 0.585 nan 8.290 nan 0.000 0.525 135 I N 1.897 122.451 120.570 -0.026 0.000 2.330 135 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 135 I C 0.991 177.088 176.117 -0.033 0.000 1.025 135 I CA -0.982 60.286 61.300 -0.053 0.000 1.197 135 I CB 1.210 39.170 38.000 -0.066 0.000 1.358 135 I HN -0.058 nan 8.210 nan 0.000 0.467 136 N N 5.160 123.828 118.700 -0.053 0.000 2.142 136 N HA 0.022 4.761 4.740 -0.001 0.000 0.186 136 N C 0.302 175.793 175.510 -0.032 0.000 1.023 136 N CA 1.355 54.383 53.050 -0.036 0.000 0.852 136 N CB 0.516 38.976 38.487 -0.045 0.000 0.998 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 I N 1.385 121.897 120.570 -0.096 0.000 2.533 137 I HA 0.087 4.257 4.170 -0.001 0.000 0.290 137 I C -0.219 175.714 176.117 -0.307 0.000 1.056 137 I CA -0.922 60.281 61.300 -0.160 0.000 1.057 137 I CB 1.456 39.329 38.000 -0.212 0.000 1.240 137 I HN 0.157 nan 8.210 nan 0.000 0.423 138 H N 6.874 125.723 119.070 -0.369 0.000 2.871 138 H HA 0.194 4.750 4.556 -0.001 0.000 0.355 138 H C -1.281 173.638 175.328 -0.682 0.000 1.092 138 H CA -0.288 55.347 56.048 -0.688 0.000 1.420 138 H CB 0.462 29.384 29.762 -1.401 0.000 1.400 138 H HN 0.487 nan 8.280 nan 0.000 0.604 139 L N 4.046 124.918 121.223 -0.586 0.000 2.290 139 L HA 0.178 4.517 4.340 -0.001 0.000 0.284 139 L C 0.387 177.094 176.870 -0.270 0.000 1.078 139 L CA -0.461 54.050 54.840 -0.549 0.000 0.815 139 L CB 0.548 42.089 42.059 -0.863 0.000 1.162 139 L HN 0.557 nan 8.230 nan 0.000 0.435 140 H N 1.613 120.731 119.070 0.079 0.000 2.467 140 H HA 0.482 5.037 4.556 -0.001 0.000 0.326 140 H C -0.224 175.398 175.328 0.489 0.000 1.094 140 H CA -0.169 56.066 56.048 0.311 0.000 1.253 140 H CB 2.175 32.195 29.762 0.430 0.000 1.439 140 H HN 0.540 nan 8.280 nan 0.000 0.479 141 T N 2.154 117.069 114.554 0.602 0.000 2.696 141 T HA 0.584 4.934 4.350 -0.001 0.000 0.291 141 T C -0.917 174.073 174.700 0.483 0.000 1.095 141 T CA -0.754 61.645 62.100 0.498 0.000 1.026 141 T CB 1.851 70.935 68.868 0.359 0.000 1.390 141 T HN 0.615 nan 8.240 nan 0.000 0.513 142 R N 1.040 121.789 120.500 0.414 0.000 2.604 142 R HA 0.570 4.910 4.340 -0.001 0.000 0.281 142 R C -1.423 174.824 176.300 -0.089 0.000 1.020 142 R CA -0.718 55.490 56.100 0.181 0.000 0.899 142 R CB 2.005 32.419 30.300 0.191 0.000 1.205 142 R HN 0.540 nan 8.270 nan 0.000 0.450 143 L N 3.601 124.558 121.223 -0.444 0.000 2.282 143 L HA 0.527 4.866 4.340 -0.001 0.000 0.288 143 L C -1.462 174.916 176.870 -0.820 0.000 1.033 143 L CA -0.480 53.794 54.840 -0.944 0.000 0.807 143 L CB 0.550 41.909 42.059 -1.167 0.000 1.209 143 L HN 0.580 nan 8.230 nan 0.000 0.423 144 Y N 3.570 123.495 120.300 -0.625 0.000 2.587 144 Y HA 0.575 5.124 4.550 -0.001 0.000 0.337 144 Y C -0.650 174.866 175.900 -0.639 0.000 1.065 144 Y CA -0.482 57.347 58.100 -0.451 0.000 1.126 144 Y CB 1.748 40.135 38.460 -0.122 0.000 1.279 144 Y HN 0.358 nan 8.280 nan 0.000 0.489 145 F N 0.675 120.639 119.950 0.024 0.000 2.469 145 F HA 0.238 4.765 4.527 -0.001 0.000 0.332 145 F C 1.046 176.882 175.800 0.060 0.000 1.103 145 F CA -1.393 56.558 58.000 -0.082 0.000 0.979 145 F CB 0.977 39.778 39.000 -0.333 0.000 1.137 145 F HN 0.566 nan 8.300 nan 0.000 0.463 146 D N 0.440 121.016 120.400 0.293 0.000 2.218 146 D HA -0.211 4.429 4.640 -0.001 0.000 0.204 146 D C 0.815 177.235 176.300 0.200 0.000 0.976 146 D CA 1.338 55.471 54.000 0.221 0.000 0.853 146 D CB -0.516 40.407 40.800 0.204 0.000 0.939 146 D HN 0.610 nan 8.370 nan 0.000 0.481 147 D N -0.211 120.341 120.400 0.254 0.000 2.370 147 D HA -0.028 4.611 4.640 -0.001 0.000 0.230 147 D C 0.323 176.696 176.300 0.121 0.000 1.143 147 D CA -0.034 54.071 54.000 0.174 0.000 0.834 147 D CB -0.117 40.800 40.800 0.194 0.000 0.944 147 D HN 0.135 nan 8.370 nan 0.000 0.504 148 E N -0.162 120.118 120.200 0.133 0.000 2.968 148 E HA 0.281 4.630 4.350 -0.001 0.000 0.202 148 E C 1.258 177.910 176.600 0.087 0.000 0.979 148 E CA -0.139 56.324 56.400 0.104 0.000 1.192 148 E CB 0.953 30.741 29.700 0.147 0.000 1.059 148 E HN 0.274 nan 8.360 nan 0.000 0.470 149 A N 0.981 123.845 122.820 0.074 0.000 1.927 149 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 149 A C 2.113 179.714 177.584 0.029 0.000 1.185 149 A CA 1.744 53.810 52.037 0.047 0.000 0.639 149 A CB -0.301 18.725 19.000 0.044 0.000 0.820 149 A HN 0.248 nan 8.150 nan 0.000 0.451 150 Q N -1.060 118.757 119.800 0.029 0.000 2.084 150 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 150 Q C 2.466 178.478 176.000 0.019 0.000 0.978 150 Q CA 1.425 57.239 55.803 0.019 0.000 0.844 150 Q CB -0.362 28.385 28.738 0.016 0.000 0.898 150 Q HN 0.711 nan 8.270 nan 0.000 0.426 151 A N 1.330 124.169 122.820 0.033 0.000 1.897 151 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 151 A C 1.739 179.344 177.584 0.036 0.000 1.181 151 A CA 1.308 53.371 52.037 0.042 0.000 0.620 151 A CB -0.417 18.622 19.000 0.064 0.000 0.821 151 A HN 0.274 nan 8.150 nan 0.000 0.443 152 N N 0.853 119.570 118.700 0.028 0.000 2.149 152 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 152 N C 1.773 177.237 175.510 -0.077 0.000 1.019 152 N CA 1.571 54.595 53.050 -0.044 0.000 0.857 152 N CB -0.580 37.876 38.487 -0.052 0.000 0.997 152 N HN 0.479 nan 8.380 nan 0.000 0.426 153 A N 0.784 123.582 122.820 -0.037 0.000 2.019 153 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 153 A C 1.841 179.406 177.584 -0.032 0.000 1.164 153 A CA 1.278 53.294 52.037 -0.035 0.000 0.644 153 A CB -0.122 18.869 19.000 -0.016 0.000 0.805 153 A HN 0.261 nan 8.150 nan 0.000 0.449 154 K N -1.513 118.874 120.400 -0.022 0.000 2.358 154 K HA 0.141 4.461 4.320 -0.001 0.000 0.200 154 K C 0.039 176.631 176.600 -0.013 0.000 1.030 154 K CA -0.279 56.000 56.287 -0.013 0.000 1.097 154 K CB 0.109 32.608 32.500 -0.001 0.000 0.862 154 K HN 0.389 nan 8.250 nan 0.000 0.534 155 C N 3.975 123.259 119.300 -0.027 0.000 2.651 155 C HA 0.104 4.563 4.460 -0.001 0.000 0.410 155 C C -0.851 174.121 174.990 -0.031 0.000 1.372 155 C CA -1.816 57.193 59.018 -0.014 0.000 1.707 155 C CB 0.393 28.114 27.740 -0.033 0.000 2.501 155 C HN 0.340 nan 8.230 nan 0.000 0.598 156 P HA -0.089 nan 4.420 nan 0.000 0.222 156 P C 1.451 178.729 177.300 -0.037 0.000 1.147 156 P CA 1.326 64.412 63.100 -0.024 0.000 0.790 156 P CB 0.095 31.783 31.700 -0.020 0.000 0.780 157 V N -0.081 119.803 119.914 -0.050 0.000 2.331 157 V HA -0.144 3.976 4.120 -0.001 0.000 0.242 157 V C 2.597 178.679 176.094 -0.021 0.000 1.034 157 V CA 1.086 63.339 62.300 -0.079 0.000 1.027 157 V CB -1.241 30.482 31.823 -0.167 0.000 0.667 157 V HN -0.014 nan 8.190 nan 0.000 0.457 158 L N 0.900 122.088 121.223 -0.058 0.000 2.081 158 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 158 L C 2.155 179.001 176.870 -0.040 0.000 1.080 158 L CA 1.813 56.591 54.840 -0.103 0.000 0.754 158 L CB -1.240 40.610 42.059 -0.348 0.000 0.893 158 L HN 0.390 nan 8.230 nan 0.000 0.433 159 N N -0.830 117.846 118.700 -0.040 0.000 2.453 159 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 159 N C 1.761 177.274 175.510 0.005 0.000 1.041 159 N CA 0.756 53.794 53.050 -0.020 0.000 0.900 159 N CB 0.043 38.515 38.487 -0.024 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.851 122.089 121.223 0.025 0.000 2.313 160 L HA 0.082 4.422 4.340 -0.001 0.000 0.214 160 L C 0.639 177.552 176.870 0.071 0.000 1.119 160 L CA 0.297 55.166 54.840 0.048 0.000 0.809 160 L CB -0.066 42.025 42.059 0.055 0.000 0.933 160 L HN 0.022 nan 8.230 nan 0.000 0.449 161 I N 0.492 121.109 120.570 0.079 0.000 2.483 161 I HA -0.069 4.101 4.170 -0.001 0.000 0.291 161 I C 1.473 177.605 176.117 0.027 0.000 1.112 161 I CA 0.110 61.448 61.300 0.064 0.000 1.350 161 I CB 0.571 38.605 38.000 0.058 0.000 1.419 161 I HN 0.183 nan 8.210 nan 0.000 0.523 162 E N 4.228 124.443 120.200 0.024 0.000 2.068 162 E HA -0.221 4.128 4.350 -0.001 0.000 0.207 162 E C 0.408 177.009 176.600 0.002 0.000 1.032 162 E CA 1.352 57.760 56.400 0.013 0.000 0.839 162 E CB 0.136 29.843 29.700 0.012 0.000 0.758 162 E HN 0.574 nan 8.360 nan 0.000 0.457 163 Q N 0.104 119.902 119.800 -0.003 0.000 2.322 163 Q HA 0.105 4.445 4.340 -0.001 0.000 0.256 163 Q C -1.817 174.174 176.000 -0.016 0.000 0.960 163 Q CA -1.761 54.036 55.803 -0.010 0.000 0.934 163 Q CB 1.256 29.986 28.738 -0.014 0.000 1.200 163 Q HN 0.100 nan 8.270 nan 0.000 0.435 164 P HA -0.228 nan 4.420 nan 0.000 0.216 164 P C 0.666 177.952 177.300 -0.023 0.000 1.154 164 P CA 1.496 64.584 63.100 -0.020 0.000 0.865 164 P CB 0.453 32.143 31.700 -0.017 0.000 0.789 165 Q N -0.385 119.402 119.800 -0.022 0.000 2.234 165 Q HA -0.127 4.213 4.340 -0.001 0.000 0.206 165 Q C 2.208 178.189 176.000 -0.032 0.000 0.980 165 Q CA 1.382 57.171 55.803 -0.024 0.000 0.869 165 Q CB -0.878 27.846 28.738 -0.023 0.000 0.912 165 Q HN 0.365 nan 8.270 nan 0.000 0.436 166 R N 0.153 120.631 120.500 -0.037 0.000 2.153 166 R HA 0.088 4.427 4.340 -0.001 0.000 0.218 166 R C 2.109 178.378 176.300 -0.052 0.000 1.072 166 R CA 0.653 56.721 56.100 -0.054 0.000 0.990 166 R CB -0.059 30.205 30.300 -0.060 0.000 0.889 166 R HN 0.256 nan 8.270 nan 0.000 0.452 167 R N 1.016 121.492 120.500 -0.039 0.000 2.120 167 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 167 R C 1.825 178.108 176.300 -0.028 0.000 1.123 167 R CA 1.336 57.412 56.100 -0.041 0.000 0.975 167 R CB -0.162 30.104 30.300 -0.057 0.000 0.866 167 R HN 0.367 nan 8.270 nan 0.000 0.446 168 E N 0.062 120.251 120.200 -0.018 0.000 2.265 168 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 168 E C 1.901 178.520 176.600 0.032 0.000 0.996 168 E CA 1.572 57.976 56.400 0.006 0.000 0.832 168 E CB -0.109 29.591 29.700 -0.001 0.000 0.756 168 E HN 0.476 nan 8.360 nan 0.000 0.491 169 T N -0.767 113.791 114.554 0.006 0.000 2.962 169 T HA -0.063 4.286 4.350 -0.001 0.000 0.270 169 T C 1.725 176.500 174.700 0.126 0.000 1.088 169 T CA 0.611 62.711 62.100 -0.000 0.000 1.127 169 T CB -0.126 68.687 68.868 -0.091 0.000 0.883 169 T HN 0.107 nan 8.240 nan 0.000 0.493 170 L N -0.127 121.191 121.223 0.159 0.000 2.592 170 L HA 0.431 4.771 4.340 -0.001 0.000 0.227 170 L C 0.287 177.335 176.870 0.297 0.000 1.127 170 L CA -0.026 55.002 54.840 0.313 0.000 0.884 170 L CB -0.128 42.087 42.059 0.261 0.000 1.065 170 L HN 0.273 nan 8.230 nan 0.000 0.457 171 I N 0.749 121.455 120.570 0.226 0.000 2.304 171 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 171 I C 0.687 176.928 176.117 0.206 0.000 1.018 171 I CA -0.202 61.189 61.300 0.153 0.000 1.260 171 I CB 1.351 39.412 38.000 0.103 0.000 1.390 171 I HN -0.066 nan 8.210 nan 0.000 0.475 172 A N 5.210 128.091 122.820 0.102 0.000 2.425 172 A HA 0.627 4.947 4.320 -0.001 0.000 0.249 172 A C 0.375 178.127 177.584 0.279 0.000 1.084 172 A CA -0.477 51.689 52.037 0.214 0.000 0.781 172 A CB 0.185 19.196 19.000 0.018 0.000 1.019 172 A HN 0.708 nan 8.150 nan 0.000 0.490 173 K N 2.611 123.181 120.400 0.283 0.000 2.253 173 K HA 0.426 4.746 4.320 -0.001 0.000 0.277 173 K C 0.176 176.917 176.600 0.235 0.000 1.053 173 K CA -0.539 55.888 56.287 0.234 0.000 0.892 173 K CB 0.353 32.938 32.500 0.140 0.000 1.102 173 K HN 0.891 nan 8.250 nan 0.000 0.469 174 R N 1.609 122.248 120.500 0.232 0.000 2.522 174 R HA 0.303 4.643 4.340 -0.001 0.000 0.284 174 R C 0.213 176.453 176.300 -0.101 0.000 1.032 174 R CA 0.712 56.761 56.100 -0.085 0.000 1.049 174 R CB -0.419 29.838 30.300 -0.072 0.000 0.956 174 R HN 0.995 nan 8.270 nan 0.000 0.422 175 C N 0.810 119.997 119.300 -0.188 0.000 3.236 175 C HA 0.727 5.186 4.460 -0.001 0.000 0.376 175 C C -0.838 174.067 174.990 -0.142 0.000 2.349 175 C CA -0.958 57.993 59.018 -0.111 0.000 1.235 175 C CB 1.409 29.116 27.740 -0.056 0.000 2.754 175 C HN 0.886 nan 8.230 nan 0.000 0.443 176 E N -0.563 119.586 120.200 -0.086 0.000 2.331 176 E HA 0.721 5.071 4.350 -0.001 0.000 0.275 176 E C -2.000 174.575 176.600 -0.042 0.000 0.895 176 E CA -0.469 55.889 56.400 -0.070 0.000 0.753 176 E CB 2.397 32.065 29.700 -0.053 0.000 1.216 176 E HN 0.658 nan 8.360 nan 0.000 0.434 177 V N 4.520 124.417 119.914 -0.028 0.000 2.447 177 V HA 0.237 4.356 4.120 -0.001 0.000 0.292 177 V C -0.806 175.291 176.094 0.004 0.000 1.021 177 V CA -0.589 61.706 62.300 -0.010 0.000 0.850 177 V CB 1.687 33.506 31.823 -0.006 0.000 1.005 177 V HN 0.967 nan 8.190 nan 0.000 0.426 178 D N 4.318 124.719 120.400 0.003 0.000 2.723 178 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 178 D C 1.251 177.553 176.300 0.003 0.000 1.138 178 D CA 1.376 55.380 54.000 0.007 0.000 0.676 178 D CB -0.776 40.034 40.800 0.017 0.000 1.069 178 D HN 1.439 nan 8.370 nan 0.000 0.430 179 G N 0.286 109.083 108.800 -0.005 0.000 2.168 179 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.257 179 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.257 179 G C 0.245 175.140 174.900 -0.008 0.000 0.997 179 G CA 1.074 46.168 45.100 -0.009 0.000 0.708 179 G HN 0.614 nan 8.290 nan 0.000 0.520 180 K N 0.268 120.665 120.400 -0.005 0.000 2.203 180 K HA 0.570 4.889 4.320 -0.001 0.000 0.251 180 K C 0.063 176.647 176.600 -0.026 0.000 0.944 180 K CA -0.473 55.815 56.287 0.002 0.000 0.829 180 K CB 0.971 33.492 32.500 0.034 0.000 1.125 180 K HN -0.003 nan 8.250 nan 0.000 0.430 181 T N 2.119 116.653 114.554 -0.033 0.000 2.784 181 T HA 0.331 4.680 4.350 -0.001 0.000 0.291 181 T C -0.484 174.148 174.700 -0.113 0.000 0.942 181 T CA -0.172 61.864 62.100 -0.107 0.000 1.161 181 T CB 0.666 69.479 68.868 -0.093 0.000 0.885 181 T HN 0.595 nan 8.240 nan 0.000 0.534 182 A N 3.690 126.375 122.820 -0.225 0.000 2.469 182 A HA 0.825 5.144 4.320 -0.001 0.000 0.299 182 A C -1.722 175.678 177.584 -0.307 0.000 1.098 182 A CA -0.880 51.073 52.037 -0.141 0.000 0.737 182 A CB 1.338 20.302 19.000 -0.059 0.000 1.312 182 A HN 0.747 nan 8.150 nan 0.000 0.414 183 Y N -0.192 120.156 120.300 0.081 0.000 2.406 183 Y HA 0.630 5.179 4.550 -0.001 0.000 0.340 183 Y C 0.208 176.143 175.900 0.058 0.000 0.975 183 Y CA -0.529 57.638 58.100 0.111 0.000 1.056 183 Y CB 2.016 40.598 38.460 0.204 0.000 1.210 183 Y HN 0.789 nan 8.280 nan 0.000 0.448 184 R N 3.179 123.804 120.500 0.208 0.000 2.229 184 R HA 0.528 4.867 4.340 -0.001 0.000 0.328 184 R C -1.992 174.453 176.300 0.241 0.000 1.009 184 R CA -0.401 55.768 56.100 0.115 0.000 0.864 184 R CB 0.463 30.795 30.300 0.053 0.000 1.085 184 R HN 0.639 nan 8.270 nan 0.000 0.453 185 F N 4.844 124.804 119.950 0.016 0.000 2.532 185 F HA 0.358 4.885 4.527 -0.001 0.000 0.365 185 F C -1.216 174.689 175.800 0.175 0.000 1.112 185 F CA -1.070 57.001 58.000 0.118 0.000 1.082 185 F CB 0.964 40.076 39.000 0.187 0.000 1.319 185 F HN 0.537 nan 8.300 nan 0.000 0.457 186 D N 6.145 126.423 120.400 -0.202 0.000 2.210 186 D HA 0.401 5.041 4.640 -0.001 0.000 0.249 186 D C -0.023 176.076 176.300 -0.335 0.000 1.062 186 D CA 0.192 54.122 54.000 -0.117 0.000 0.891 186 D CB 2.167 43.005 40.800 0.064 0.000 1.186 186 D HN 0.402 nan 8.370 nan 0.000 0.432 187 I N 2.087 122.598 120.570 -0.098 0.000 2.378 187 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 187 I C 0.336 176.530 176.117 0.128 0.000 0.992 187 I CA -0.651 60.614 61.300 -0.058 0.000 1.154 187 I CB 1.237 39.276 38.000 0.064 0.000 1.315 187 I HN -0.036 nan 8.210 nan 0.000 0.448 188 R N 6.373 126.923 120.500 0.082 0.000 2.371 188 R HA 0.442 4.781 4.340 -0.001 0.000 0.312 188 R C 0.614 177.025 176.300 0.185 0.000 0.980 188 R CA -0.489 55.685 56.100 0.124 0.000 0.867 188 R CB 1.648 31.953 30.300 0.008 0.000 1.163 188 R HN 0.678 nan 8.270 nan 0.000 0.492 189 I N 0.780 121.487 120.570 0.229 0.000 2.252 189 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 189 I C 1.035 177.278 176.117 0.210 0.000 1.102 189 I CA 1.478 62.934 61.300 0.261 0.000 1.385 189 I CB 0.114 38.174 38.000 0.101 0.000 1.064 189 I HN 0.499 nan 8.210 nan 0.000 0.414 190 Q N -0.365 119.507 119.800 0.120 0.000 2.418 190 Q HA 0.473 4.812 4.340 -0.001 0.000 0.282 190 Q C -0.345 175.675 176.000 0.033 0.000 1.044 190 Q CA 0.053 55.900 55.803 0.073 0.000 0.813 190 Q CB 2.271 31.038 28.738 0.049 0.000 1.428 190 Q HN 0.296 nan 8.270 nan 0.000 0.402 191 G N 1.977 110.785 108.800 0.014 0.000 2.508 191 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 191 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 191 G C -1.307 173.577 174.900 -0.026 0.000 1.287 191 G CA -0.093 45.001 45.100 -0.010 0.000 0.916 191 G HN 0.805 nan 8.290 nan 0.000 0.574 192 E N 0.978 121.153 120.200 -0.041 0.000 2.694 192 E HA 0.411 4.760 4.350 -0.001 0.000 0.250 192 E C 1.220 177.780 176.600 -0.067 0.000 0.963 192 E CA 0.915 57.283 56.400 -0.054 0.000 0.949 192 E CB -0.434 29.226 29.700 -0.067 0.000 0.911 192 E HN 2.550 nan 8.360 nan 0.000 0.500 193 G N 2.109 110.871 108.800 -0.064 0.000 2.221 193 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.265 193 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.265 193 G C 0.071 174.921 174.900 -0.083 0.000 1.041 193 G CA 0.277 45.331 45.100 -0.076 0.000 0.807 193 G HN 0.763 nan 8.290 nan 0.000 0.502 194 E N 0.667 120.826 120.200 -0.068 0.000 2.465 194 E HA 0.246 4.596 4.350 -0.001 0.000 0.260 194 E C 0.608 177.104 176.600 -0.174 0.000 0.980 194 E CA 0.356 56.716 56.400 -0.067 0.000 0.927 194 E CB 0.259 29.950 29.700 -0.017 0.000 0.934 194 E HN 0.234 nan 8.360 nan 0.000 0.459 195 T N 3.410 117.795 114.554 -0.282 0.000 2.901 195 T HA 0.098 4.448 4.350 -0.001 0.000 0.301 195 T C -0.065 174.082 174.700 -0.921 0.000 1.012 195 T CA -0.679 61.103 62.100 -0.530 0.000 1.135 195 T CB 0.964 69.469 68.868 -0.604 0.000 0.936 195 T HN 0.273 nan 8.240 nan 0.000 0.539 196 V N 4.229 123.734 119.914 -0.682 0.000 2.655 196 V HA 0.244 4.364 4.120 -0.001 0.000 0.300 196 V C -0.287 175.183 176.094 -1.040 0.000 1.044 196 V CA 0.237 62.121 62.300 -0.693 0.000 1.095 196 V CB -0.331 31.169 31.823 -0.538 0.000 0.952 196 V HN 0.650 nan 8.190 nan 0.000 0.485 197 F N 3.923 123.668 119.950 -0.341 0.000 2.546 197 F HA 0.719 5.245 4.527 -0.001 0.000 0.320 197 F C -0.317 175.332 175.800 -0.252 0.000 1.076 197 F CA -0.826 57.020 58.000 -0.257 0.000 0.928 197 F CB 1.395 40.334 39.000 -0.102 0.000 1.189 197 F HN 0.228 nan 8.300 nan 0.000 0.465 198 F N 0.435 120.591 119.950 0.343 0.000 2.483 198 F HA 0.506 5.033 4.527 -0.001 0.000 0.329 198 F C -0.284 175.652 175.800 0.228 0.000 1.064 198 F CA -0.987 57.186 58.000 0.288 0.000 0.986 198 F CB 1.296 40.517 39.000 0.369 0.000 1.218 198 F HN 0.296 nan 8.300 nan 0.000 0.484 199 D N 1.025 121.660 120.400 0.392 0.000 2.649 199 D HA 0.570 5.210 4.640 -0.001 0.000 0.249 199 D C -1.226 175.172 176.300 0.163 0.000 1.112 199 D CA -0.220 53.850 54.000 0.117 0.000 0.850 199 D CB 1.154 41.996 40.800 0.071 0.000 1.399 199 D HN 0.286 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.982 119.950 0.054 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 200 F CB 0.000 38.952 39.000 -0.081 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574