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 3pcc_1_B 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.272 121.844 120.570 0.003 0.000 2.441 2 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 2 I C 0.308 176.427 176.117 0.003 0.000 1.049 2 I CA -0.023 61.279 61.300 0.003 0.000 1.381 2 I CB 0.502 38.504 38.000 0.004 0.000 1.409 2 I HN 0.279 nan 8.210 nan 0.000 0.523 3 E N 5.579 125.780 120.200 0.003 0.000 2.210 3 E HA 0.459 4.809 4.350 -0.000 0.000 0.266 3 E C -0.610 175.992 176.600 0.003 0.000 0.883 3 E CA -0.911 55.490 56.400 0.003 0.000 0.761 3 E CB 2.782 32.484 29.700 0.002 0.000 1.156 3 E HN 0.196 nan 8.360 nan 0.000 0.412 4 L N 1.292 122.517 121.223 0.003 0.000 2.569 4 L HA 0.401 4.740 4.340 -0.000 0.000 0.247 4 L C 0.489 177.361 176.870 0.003 0.000 1.135 4 L CA -0.645 54.197 54.840 0.003 0.000 0.812 4 L CB 0.101 42.163 42.059 0.004 0.000 1.431 4 L HN 0.460 nan 8.230 nan 0.000 0.499 5 L N 1.524 122.749 121.223 0.003 0.000 2.461 5 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 5 L C -1.849 175.023 176.870 0.003 0.000 1.197 5 L CA -1.537 53.304 54.840 0.002 0.000 0.836 5 L CB -0.171 41.889 42.059 0.002 0.000 1.105 5 L HN 0.491 nan 8.230 nan 0.000 0.477 6 P HA 0.158 nan 4.420 nan 0.000 0.278 6 P C -0.807 176.496 177.300 0.005 0.000 1.238 6 P CA -0.613 62.489 63.100 0.004 0.000 0.794 6 P CB 0.694 32.396 31.700 0.002 0.000 0.955 7 E N 0.677 120.881 120.200 0.007 0.000 2.354 7 E HA 0.109 4.459 4.350 -0.000 0.000 0.269 7 E C -0.463 176.143 176.600 0.010 0.000 1.036 7 E CA -0.326 56.081 56.400 0.010 0.000 0.876 7 E CB 0.427 30.136 29.700 0.015 0.000 1.009 7 E HN 0.351 nan 8.360 nan 0.000 0.416 8 T N 6.254 120.815 114.554 0.011 0.000 2.871 8 T HA 0.084 4.433 4.350 -0.000 0.000 0.296 8 T C -2.104 172.606 174.700 0.017 0.000 0.998 8 T CA -0.928 61.178 62.100 0.011 0.000 1.162 8 T CB 0.270 69.143 68.868 0.008 0.000 0.947 8 T HN 0.406 nan 8.240 nan 0.000 0.536 9 P HA 0.198 nan 4.420 nan 0.000 0.271 9 P C -0.044 177.271 177.300 0.025 0.000 1.216 9 P CA -0.413 62.696 63.100 0.015 0.000 0.776 9 P CB 0.643 32.348 31.700 0.007 0.000 0.881 10 S N 1.758 117.479 115.700 0.034 0.000 2.600 10 S HA 0.215 4.685 4.470 -0.000 0.000 0.265 10 S C -0.333 174.290 174.600 0.038 0.000 1.325 10 S CA -0.282 57.952 58.200 0.057 0.000 1.002 10 S CB -0.021 63.222 63.200 0.072 0.000 0.921 10 S HN 0.388 nan 8.310 nan 0.000 0.554 11 Q N 0.836 120.665 119.800 0.048 0.000 2.462 11 Q HA 0.257 4.597 4.340 -0.000 0.000 0.285 11 Q C -0.635 175.394 176.000 0.047 0.000 1.035 11 Q CA -0.632 55.190 55.803 0.030 0.000 0.799 11 Q CB 1.575 30.322 28.738 0.016 0.000 1.452 11 Q HN 0.763 nan 8.270 nan 0.000 0.404 12 T N -0.039 114.534 114.554 0.032 0.000 2.932 12 T HA 0.198 4.548 4.350 -0.000 0.000 0.312 12 T C 1.205 175.925 174.700 0.033 0.000 1.071 12 T CA 0.791 62.915 62.100 0.041 0.000 1.128 12 T CB 0.562 69.435 68.868 0.009 0.000 0.984 12 T HN 0.629 nan 8.240 nan 0.000 0.549 13 A N 3.466 126.319 122.820 0.056 0.000 2.015 13 A HA 0.438 4.757 4.320 -0.000 0.000 0.219 13 A C 1.463 179.011 177.584 -0.060 0.000 1.163 13 A CA 1.125 53.156 52.037 -0.011 0.000 0.646 13 A CB -1.436 17.561 19.000 -0.004 0.000 0.806 13 A HN 1.999 nan 8.150 nan 0.000 0.448 14 G N -1.704 107.063 108.800 -0.055 0.000 2.781 14 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.683 14 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.683 14 G C -1.380 173.400 174.900 -0.201 0.000 1.390 14 G CA -0.188 44.843 45.100 -0.115 0.000 0.850 14 G HN 0.196 nan 8.290 nan 0.000 0.557 15 P HA 0.024 nan 4.420 nan 0.000 0.229 15 P C 0.597 177.575 177.300 -0.537 0.000 1.160 15 P CA 1.336 64.129 63.100 -0.512 0.000 0.777 15 P CB 0.003 31.227 31.700 -0.794 0.000 0.814 16 Y N -1.333 118.934 120.300 -0.055 0.000 2.625 16 Y HA 0.173 4.723 4.550 -0.000 0.000 0.285 16 Y C 2.158 177.984 175.900 -0.123 0.000 1.168 16 Y CA -0.886 57.187 58.100 -0.046 0.000 1.250 16 Y CB -1.058 37.381 38.460 -0.034 0.000 1.130 16 Y HN -0.235 nan 8.280 nan 0.000 0.526 17 V N 0.241 120.044 119.914 -0.186 0.000 2.453 17 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 17 V C 1.807 177.703 176.094 -0.330 0.000 1.068 17 V CA 2.412 64.521 62.300 -0.318 0.000 1.070 17 V CB -0.257 31.310 31.823 -0.427 0.000 0.664 17 V HN 0.586 nan 8.190 nan 0.000 0.461 18 H N 0.407 119.476 119.070 -0.001 0.000 2.457 18 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 18 H C 2.234 177.548 175.328 -0.023 0.000 1.092 18 H CA 2.025 58.080 56.048 0.012 0.000 1.309 18 H CB -0.374 29.484 29.762 0.159 0.000 1.382 18 H HN 0.662 nan 8.280 nan 0.000 0.535 19 I N -1.588 119.034 120.570 0.087 0.000 2.394 19 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 19 I C 2.212 178.308 176.117 -0.034 0.000 1.136 19 I CA 1.809 63.127 61.300 0.031 0.000 1.425 19 I CB -0.349 37.668 38.000 0.029 0.000 1.079 19 I HN 0.215 nan 8.210 nan 0.000 0.425 20 G N 1.588 110.337 108.800 -0.084 0.000 2.510 20 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 20 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 20 G C 1.500 176.314 174.900 -0.143 0.000 1.151 20 G CA 0.136 45.166 45.100 -0.116 0.000 0.817 20 G HN 0.403 nan 8.290 nan 0.000 0.534 21 L N -0.280 120.813 121.223 -0.217 0.000 2.858 21 L HA 0.527 4.867 4.340 -0.000 0.000 0.251 21 L C 0.792 177.641 176.870 -0.034 0.000 1.149 21 L CA 0.161 54.871 54.840 -0.218 0.000 0.955 21 L CB 0.892 42.523 42.059 -0.714 0.000 1.289 21 L HN 0.205 nan 8.230 nan 0.000 0.542 22 A N -0.133 122.661 122.820 -0.044 0.000 3.464 22 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 22 A C 0.533 178.013 177.584 -0.173 0.000 1.100 22 A CA -0.339 51.632 52.037 -0.110 0.000 0.957 22 A CB 0.066 19.195 19.000 0.216 0.000 1.340 22 A HN 0.055 nan 8.150 nan 0.000 0.645 23 L N 0.392 121.506 121.223 -0.182 0.000 1.976 23 L HA -0.257 4.083 4.340 -0.000 0.000 0.223 23 L C 2.408 179.183 176.870 -0.157 0.000 1.081 23 L CA 2.705 57.465 54.840 -0.134 0.000 0.784 23 L CB -0.731 41.266 42.059 -0.104 0.000 0.896 23 L HN 0.775 nan 8.230 nan 0.000 0.438 24 E N -1.019 119.020 120.200 -0.268 0.000 2.065 24 E HA -0.312 4.038 4.350 -0.000 0.000 0.201 24 E C 2.216 178.701 176.600 -0.192 0.000 1.016 24 E CA 1.499 57.755 56.400 -0.239 0.000 0.818 24 E CB -0.239 29.242 29.700 -0.364 0.000 0.749 24 E HN 0.501 nan 8.360 nan 0.000 0.453 25 A N 0.819 123.472 122.820 -0.278 0.000 1.908 25 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 25 A C 2.309 179.843 177.584 -0.083 0.000 1.181 25 A CA 1.893 53.782 52.037 -0.247 0.000 0.627 25 A CB -0.750 18.024 19.000 -0.376 0.000 0.818 25 A HN 0.380 nan 8.150 nan 0.000 0.445 26 A N -1.552 121.289 122.820 0.036 0.000 2.172 26 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 26 A C 1.827 179.482 177.584 0.118 0.000 1.154 26 A CA 1.359 53.508 52.037 0.187 0.000 0.701 26 A CB -1.186 17.905 19.000 0.152 0.000 0.789 26 A HN 2.058 nan 8.150 nan 0.000 0.465 27 G N -0.703 108.121 108.800 0.041 0.000 2.256 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.272 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.272 27 G C -0.382 174.521 174.900 0.005 0.000 1.076 27 G CA 0.253 45.367 45.100 0.023 0.000 0.882 27 G HN 0.515 nan 8.290 nan 0.000 0.497 28 N N -0.157 118.534 118.700 -0.014 0.000 2.381 28 N HA 0.663 5.403 4.740 -0.000 0.000 0.294 28 N C -2.679 172.810 175.510 -0.036 0.000 1.216 28 N CA -1.791 51.247 53.050 -0.020 0.000 0.803 28 N CB 1.453 39.929 38.487 -0.018 0.000 1.372 28 N HN -0.025 nan 8.380 nan 0.000 0.500 29 P HA 0.077 nan 4.420 nan 0.000 0.268 29 P C -0.073 177.204 177.300 -0.038 0.000 1.204 29 P CA -0.020 63.062 63.100 -0.030 0.000 0.768 29 P CB 0.178 31.865 31.700 -0.021 0.000 0.842 30 T N 0.877 115.406 114.554 -0.041 0.000 2.881 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.278 30 T C 0.344 175.030 174.700 -0.022 0.000 0.982 30 T CA -0.857 61.217 62.100 -0.044 0.000 0.989 30 T CB 1.120 69.951 68.868 -0.060 0.000 1.058 30 T HN 0.201 nan 8.240 nan 0.000 0.529 31 R N 0.071 120.563 120.500 -0.014 0.000 2.608 31 R HA 0.367 4.707 4.340 -0.000 0.000 0.255 31 R C 0.946 177.253 176.300 0.013 0.000 1.086 31 R CA -0.651 55.449 56.100 -0.000 0.000 1.125 31 R CB 0.241 30.542 30.300 0.003 0.000 1.193 31 R HN 0.736 nan 8.270 nan 0.000 0.553 32 D N 0.483 120.895 120.400 0.019 0.000 2.106 32 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 32 D C -0.107 176.220 176.300 0.046 0.000 0.997 32 D CA 1.713 55.730 54.000 0.028 0.000 0.834 32 D CB 0.285 41.102 40.800 0.028 0.000 0.956 32 D HN 0.267 nan 8.370 nan 0.000 0.448 33 Q N 0.269 120.103 119.800 0.056 0.000 2.325 33 Q HA 0.344 4.684 4.340 -0.000 0.000 0.270 33 Q C -0.996 175.062 176.000 0.097 0.000 1.020 33 Q CA -0.562 55.294 55.803 0.089 0.000 0.785 33 Q CB 2.172 30.972 28.738 0.103 0.000 1.259 33 Q HN 0.050 nan 8.270 nan 0.000 0.452 34 E N 2.291 122.569 120.200 0.129 0.000 2.288 34 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 34 E C -0.714 176.034 176.600 0.246 0.000 0.885 34 E CA -0.821 55.665 56.400 0.142 0.000 0.767 34 E CB 2.325 32.080 29.700 0.091 0.000 1.220 34 E HN 0.530 nan 8.360 nan 0.000 0.427 35 I N 2.095 122.816 120.570 0.251 0.000 2.301 35 I HA 0.274 4.443 4.170 -0.000 0.000 0.292 35 I C 0.273 176.678 176.117 0.481 0.000 1.046 35 I CA -0.282 61.200 61.300 0.303 0.000 1.282 35 I CB 0.727 38.807 38.000 0.134 0.000 1.409 35 I HN 0.267 nan 8.210 nan 0.000 0.484 36 W N 5.818 127.213 121.300 0.158 0.000 4.003 36 W HA 0.188 4.848 4.660 -0.001 0.000 0.413 36 W C 0.423 176.997 176.519 0.092 0.000 1.209 36 W CA -0.468 56.947 57.345 0.117 0.000 0.900 36 W CB 1.184 30.712 29.460 0.114 0.000 2.040 36 W HN 0.532 nan 8.180 nan 0.000 0.640 37 N N 1.689 119.965 118.700 -0.707 0.000 2.370 37 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 37 N C -0.354 175.112 175.510 -0.074 0.000 1.156 37 N CA 0.146 52.894 53.050 -0.504 0.000 0.839 37 N CB -0.133 37.923 38.487 -0.718 0.000 0.989 37 N HN 0.116 nan 8.380 nan 0.000 0.468 38 R N 0.337 120.860 120.500 0.038 0.000 2.287 38 R HA 0.331 4.671 4.340 -0.000 0.000 0.316 38 R C 0.410 176.732 176.300 0.037 0.000 1.050 38 R CA -0.422 55.740 56.100 0.103 0.000 0.983 38 R CB 0.423 30.787 30.300 0.107 0.000 1.140 38 R HN 0.003 nan 8.270 nan 0.000 0.528 39 L N 1.600 122.817 121.223 -0.009 0.000 2.179 39 L HA 0.265 4.605 4.340 -0.000 0.000 0.208 39 L C 0.686 177.456 176.870 -0.167 0.000 1.096 39 L CA 1.170 55.907 54.840 -0.171 0.000 0.779 39 L CB -0.081 41.832 42.059 -0.243 0.000 0.922 39 L HN 0.540 nan 8.230 nan 0.000 0.443 40 A N -0.768 122.086 122.820 0.057 0.000 2.342 40 A HA 0.548 4.868 4.320 -0.000 0.000 0.323 40 A C -0.260 177.427 177.584 0.171 0.000 1.125 40 A CA -0.653 51.486 52.037 0.169 0.000 0.785 40 A CB 0.723 19.825 19.000 0.170 0.000 1.221 40 A HN 0.028 nan 8.150 nan 0.000 0.463 41 K N 2.475 122.975 120.400 0.166 0.000 2.154 41 K HA 0.309 4.629 4.320 -0.000 0.000 0.264 41 K C -1.737 174.998 176.600 0.225 0.000 1.008 41 K CA -1.777 54.595 56.287 0.141 0.000 0.937 41 K CB 0.881 33.434 32.500 0.089 0.000 1.002 41 K HN 0.320 nan 8.250 nan 0.000 0.469 42 P HA -0.232 nan 4.420 nan 0.000 0.218 42 P C 0.151 177.442 177.300 -0.016 0.000 1.146 42 P CA 1.440 64.555 63.100 0.023 0.000 0.820 42 P CB 0.072 31.755 31.700 -0.029 0.000 0.778 43 D N -1.805 118.635 120.400 0.066 0.000 2.342 43 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 43 D C 0.329 176.699 176.300 0.116 0.000 1.101 43 D CA -0.257 53.776 54.000 0.056 0.000 0.837 43 D CB -0.126 40.693 40.800 0.031 0.000 0.938 43 D HN 0.014 nan 8.370 nan 0.000 0.508 44 A N 2.403 125.360 122.820 0.229 0.000 2.401 44 A HA 0.434 4.754 4.320 -0.000 0.000 0.259 44 A C -2.110 175.585 177.584 0.184 0.000 1.103 44 A CA -1.138 51.009 52.037 0.183 0.000 0.789 44 A CB 0.264 19.370 19.000 0.176 0.000 1.035 44 A HN 0.069 nan 8.150 nan 0.000 0.491 45 P HA 0.450 nan 4.420 nan 0.000 0.272 45 P C 0.409 177.659 177.300 -0.083 0.000 1.223 45 P CA 1.076 64.170 63.100 -0.009 0.000 0.784 45 P CB 0.897 32.560 31.700 -0.061 0.000 0.923 46 G N 0.841 109.607 108.800 -0.056 0.000 2.462 46 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 46 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 46 G C -1.218 173.674 174.900 -0.013 0.000 1.295 46 G CA -0.768 44.264 45.100 -0.112 0.000 0.941 46 G HN 0.658 nan 8.290 nan 0.000 0.554 47 E N 0.560 120.722 120.200 -0.063 0.000 2.070 47 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 47 E C 0.123 176.731 176.600 0.013 0.000 1.104 47 E CA -0.452 55.950 56.400 0.003 0.000 0.876 47 E CB -0.040 29.634 29.700 -0.043 0.000 1.055 47 E HN 0.471 nan 8.360 nan 0.000 0.401 48 H N 5.321 124.389 119.070 -0.002 0.000 2.929 48 H HA 0.159 4.715 4.556 -0.000 0.000 0.317 48 H C 0.424 175.792 175.328 0.067 0.000 1.031 48 H CA 0.342 56.414 56.048 0.040 0.000 1.466 48 H CB 0.442 30.233 29.762 0.049 0.000 1.482 48 H HN 0.492 nan 8.280 nan 0.000 0.561 49 I N 0.812 121.477 120.570 0.158 0.000 3.074 49 I HA 0.411 4.581 4.170 -0.000 0.000 0.310 49 I C -1.502 174.720 176.117 0.175 0.000 1.153 49 I CA -1.399 60.011 61.300 0.183 0.000 0.993 49 I CB 2.392 40.544 38.000 0.254 0.000 1.237 49 I HN 0.255 nan 8.210 nan 0.000 0.443 50 L N 4.246 125.563 121.223 0.158 0.000 2.329 50 L HA 0.679 5.018 4.340 -0.000 0.000 0.279 50 L C -1.515 175.423 176.870 0.113 0.000 1.014 50 L CA -0.299 54.584 54.840 0.072 0.000 0.814 50 L CB 1.589 43.673 42.059 0.042 0.000 1.257 50 L HN 0.625 nan 8.230 nan 0.000 0.424 51 L N 6.418 127.684 121.223 0.073 0.000 2.346 51 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 51 L C -0.969 175.874 176.870 -0.045 0.000 1.006 51 L CA -0.908 54.027 54.840 0.158 0.000 0.817 51 L CB 1.845 44.095 42.059 0.318 0.000 1.272 51 L HN 0.605 nan 8.230 nan 0.000 0.421 52 L N 0.798 121.832 121.223 -0.315 0.000 2.518 52 L HA 1.027 5.367 4.340 -0.000 0.000 0.257 52 L C -0.898 175.340 176.870 -1.052 0.000 0.980 52 L CA -0.189 54.175 54.840 -0.793 0.000 0.837 52 L CB 1.441 43.272 42.059 -0.380 0.000 1.410 52 L HN 0.657 nan 8.230 nan 0.000 0.410 53 G N 1.389 109.245 108.800 -1.572 0.000 2.506 53 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 53 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 53 G C -2.081 172.370 174.900 -0.749 0.000 1.425 53 G CA -0.537 43.991 45.100 -0.953 0.000 0.788 53 G HN 0.770 nan 8.290 nan 0.000 0.490 54 Q N -1.208 118.439 119.800 -0.256 0.000 2.433 54 Q HA 0.698 5.038 4.340 -0.000 0.000 0.279 54 Q C -1.101 174.856 176.000 -0.072 0.000 1.105 54 Q CA -0.968 54.733 55.803 -0.169 0.000 0.815 54 Q CB 3.266 31.866 28.738 -0.229 0.000 1.403 54 Q HN 0.394 nan 8.270 nan 0.000 0.435 55 V N 1.794 121.615 119.914 -0.154 0.000 2.487 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 55 V C -1.389 174.538 176.094 -0.279 0.000 1.028 55 V CA -0.780 61.488 62.300 -0.055 0.000 0.860 55 V CB 0.846 32.724 31.823 0.092 0.000 0.991 55 V HN 0.621 nan 8.190 nan 0.000 0.427 56 Y N 2.373 122.708 120.300 0.058 0.000 2.409 56 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 56 Y C 0.382 176.308 175.900 0.044 0.000 1.033 56 Y CA -1.083 57.044 58.100 0.044 0.000 1.094 56 Y CB 1.455 39.919 38.460 0.007 0.000 1.210 56 Y HN 0.836 nan 8.280 nan 0.000 0.456 57 D N 0.085 120.592 120.400 0.180 0.000 2.451 57 D HA 0.195 4.835 4.640 -0.000 0.000 0.259 57 D C 1.429 177.779 176.300 0.084 0.000 1.201 57 D CA -0.463 53.605 54.000 0.115 0.000 1.028 57 D CB 0.547 41.407 40.800 0.101 0.000 1.095 57 D HN 0.655 nan 8.370 nan 0.000 0.539 58 G N -0.830 107.998 108.800 0.047 0.000 2.498 58 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 58 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 58 G C 0.930 175.811 174.900 -0.032 0.000 1.119 58 G CA 0.222 45.331 45.100 0.015 0.000 0.766 58 G HN 0.486 nan 8.290 nan 0.000 0.552 59 N N 0.361 119.018 118.700 -0.072 0.000 2.280 59 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 59 N C 1.588 176.838 175.510 -0.433 0.000 1.109 59 N CA 0.743 53.660 53.050 -0.220 0.000 0.855 59 N CB 0.460 38.839 38.487 -0.181 0.000 0.974 59 N HN 0.348 nan 8.380 nan 0.000 0.482 60 G N 0.717 109.390 108.800 -0.211 0.000 2.147 60 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 60 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 60 G C -0.353 174.556 174.900 0.016 0.000 1.005 60 G CA 0.126 45.163 45.100 -0.106 0.000 0.713 60 G HN 0.546 nan 8.290 nan 0.000 0.515 61 H N -1.055 118.137 119.070 0.203 0.000 2.483 61 H HA 0.610 5.165 4.556 -0.000 0.000 0.338 61 H C 0.948 176.330 175.328 0.090 0.000 1.152 61 H CA -1.109 55.030 56.048 0.152 0.000 1.264 61 H CB 1.173 30.984 29.762 0.082 0.000 1.510 61 H HN 0.157 nan 8.280 nan 0.000 0.530 62 L N 2.309 123.603 121.223 0.118 0.000 2.453 62 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 62 L C -0.330 176.537 176.870 -0.005 0.000 1.182 62 L CA -0.333 54.438 54.840 -0.115 0.000 0.858 62 L CB 0.504 42.504 42.059 -0.099 0.000 1.120 62 L HN 0.367 nan 8.230 nan 0.000 0.474 63 V N 5.142 125.035 119.914 -0.035 0.000 2.320 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 63 V C 1.027 177.173 176.094 0.086 0.000 1.048 63 V CA -0.276 62.053 62.300 0.049 0.000 0.865 63 V CB 0.779 32.637 31.823 0.059 0.000 1.043 63 V HN 0.717 nan 8.190 nan 0.000 0.474 64 R N 1.981 122.559 120.500 0.129 0.000 2.276 64 R HA 0.036 4.375 4.340 -0.000 0.000 0.196 64 R C 0.477 176.987 176.300 0.351 0.000 0.961 64 R CA 0.643 56.867 56.100 0.206 0.000 1.024 64 R CB 0.198 30.630 30.300 0.220 0.000 0.940 64 R HN 0.849 nan 8.270 nan 0.000 0.480 65 D N -0.293 120.307 120.400 0.334 0.000 2.559 65 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 65 D C -0.192 176.330 176.300 0.371 0.000 1.226 65 D CA -0.404 53.882 54.000 0.476 0.000 0.830 65 D CB 0.129 41.121 40.800 0.320 0.000 1.028 65 D HN -0.080 nan 8.370 nan 0.000 0.492 66 S N -0.238 115.649 115.700 0.312 0.000 2.603 66 S HA 0.555 5.025 4.470 -0.000 0.000 0.268 66 S C -0.372 174.465 174.600 0.396 0.000 1.317 66 S CA -0.915 57.453 58.200 0.280 0.000 1.012 66 S CB 0.940 64.253 63.200 0.189 0.000 0.926 66 S HN 0.265 nan 8.310 nan 0.000 0.539 67 F N 1.066 121.125 119.950 0.182 0.000 2.539 67 F HA 0.713 5.240 4.527 -0.000 0.000 0.318 67 F C -1.936 173.965 175.800 0.169 0.000 1.135 67 F CA -1.171 56.935 58.000 0.177 0.000 0.915 67 F CB 0.991 40.061 39.000 0.116 0.000 1.176 67 F HN 0.508 nan 8.300 nan 0.000 0.440 68 L N 4.955 125.791 121.223 -0.644 0.000 2.354 68 L HA 0.578 4.917 4.340 -0.000 0.000 0.269 68 L C -0.896 175.485 176.870 -0.816 0.000 1.005 68 L CA -0.501 53.990 54.840 -0.583 0.000 0.819 68 L CB 2.269 43.953 42.059 -0.624 0.000 1.311 68 L HN 0.565 nan 8.230 nan 0.000 0.423 69 E N 1.264 121.190 120.200 -0.455 0.000 2.248 69 E HA 0.683 5.033 4.350 -0.000 0.000 0.267 69 E C -1.340 175.101 176.600 -0.265 0.000 0.877 69 E CA -0.791 55.367 56.400 -0.404 0.000 0.759 69 E CB 2.973 32.634 29.700 -0.065 0.000 1.182 69 E HN 0.408 nan 8.360 nan 0.000 0.418 70 V N -0.275 119.412 119.914 -0.380 0.000 2.864 70 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 70 V C -1.060 175.098 176.094 0.107 0.000 1.073 70 V CA -0.839 61.381 62.300 -0.133 0.000 0.956 70 V CB 2.167 33.871 31.823 -0.198 0.000 1.023 70 V HN 0.805 nan 8.190 nan 0.000 0.435 71 W N 5.178 126.499 121.300 0.036 0.000 2.968 71 W HA 0.670 5.330 4.660 0.000 0.000 0.337 71 W C -1.446 175.201 176.519 0.214 0.000 1.060 71 W CA -0.449 57.014 57.345 0.196 0.000 1.240 71 W CB 2.104 31.716 29.460 0.254 0.000 1.370 71 W HN 1.037 nan 8.180 nan 0.000 0.459 72 Q N 3.727 123.452 119.800 -0.125 0.000 2.482 72 Q HA 0.762 5.101 4.340 -0.000 0.000 0.286 72 Q C -1.475 174.168 176.000 -0.595 0.000 1.007 72 Q CA -0.970 54.678 55.803 -0.257 0.000 0.801 72 Q CB 1.957 30.608 28.738 -0.144 0.000 1.455 72 Q HN 0.374 nan 8.270 nan 0.000 0.398 73 A N 1.237 123.482 122.820 -0.958 0.000 2.304 73 A HA 0.477 4.797 4.320 -0.000 0.000 0.271 73 A C -0.346 176.904 177.584 -0.557 0.000 1.091 73 A CA 0.002 51.409 52.037 -1.050 0.000 0.812 73 A CB 0.082 18.443 19.000 -1.065 0.000 1.056 73 A HN 0.863 nan 8.150 nan 0.000 0.489 74 D N 0.135 120.200 120.400 -0.558 0.000 2.414 74 D HA 0.366 5.006 4.640 -0.000 0.000 0.259 74 D C 1.136 177.070 176.300 -0.609 0.000 1.269 74 D CA 0.180 53.638 54.000 -0.904 0.000 1.028 74 D CB 0.190 40.504 40.800 -0.811 0.000 1.093 74 D HN 0.466 nan 8.370 nan 0.000 0.545 75 A N -0.304 122.161 122.820 -0.593 0.000 2.076 75 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 75 A C 1.426 178.839 177.584 -0.286 0.000 1.160 75 A CA 1.113 52.919 52.037 -0.386 0.000 0.653 75 A CB -0.718 18.085 19.000 -0.327 0.000 0.801 75 A HN 0.539 nan 8.150 nan 0.000 0.455 76 N N -0.617 117.917 118.700 -0.277 0.000 2.314 76 N HA 0.187 4.926 4.740 -0.000 0.000 0.200 76 N C 0.989 176.383 175.510 -0.194 0.000 1.135 76 N CA 0.871 53.804 53.050 -0.195 0.000 0.835 76 N CB 0.319 38.714 38.487 -0.153 0.000 0.989 76 N HN 0.602 nan 8.380 nan 0.000 0.478 77 G N 0.957 109.602 108.800 -0.257 0.000 2.176 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 77 G C -0.260 174.475 174.900 -0.274 0.000 1.024 77 G CA -0.030 44.913 45.100 -0.262 0.000 0.755 77 G HN 0.407 nan 8.290 nan 0.000 0.507 78 E N -0.778 119.245 120.200 -0.295 0.000 2.171 78 E HA 0.531 4.881 4.350 -0.000 0.000 0.271 78 E C -0.651 175.771 176.600 -0.296 0.000 0.916 78 E CA -0.948 55.320 56.400 -0.219 0.000 0.774 78 E CB 0.932 30.566 29.700 -0.109 0.000 1.128 78 E HN 0.271 nan 8.360 nan 0.000 0.403 79 Y N 2.236 122.471 120.300 -0.108 0.000 2.436 79 Y HA 0.066 4.616 4.550 0.000 0.000 0.343 79 Y C 0.266 176.148 175.900 -0.032 0.000 1.008 79 Y CA -0.345 57.652 58.100 -0.172 0.000 1.241 79 Y CB 0.758 39.120 38.460 -0.163 0.000 1.153 79 Y HN 0.228 nan 8.280 nan 0.000 0.521 80 Q N 3.859 123.724 119.800 0.107 0.000 2.503 80 Q HA 0.060 4.400 4.340 -0.000 0.000 0.227 80 Q C 0.399 176.568 176.000 0.281 0.000 1.109 80 Q CA -0.235 55.671 55.803 0.170 0.000 0.922 80 Q CB 0.661 29.504 28.738 0.175 0.000 1.249 80 Q HN 0.807 nan 8.270 nan 0.000 0.530 81 D N 0.393 121.001 120.400 0.346 0.000 2.277 81 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 81 D C 0.222 176.690 176.300 0.280 0.000 0.962 81 D CA 0.210 54.468 54.000 0.430 0.000 0.865 81 D CB 0.247 41.275 40.800 0.379 0.000 0.939 81 D HN 0.266 nan 8.370 nan 0.000 0.510 82 A N 0.482 123.420 122.820 0.197 0.000 2.539 82 A HA 0.240 4.560 4.320 -0.000 0.000 0.306 82 A C -0.826 176.846 177.584 0.147 0.000 1.392 82 A CA -0.572 51.554 52.037 0.148 0.000 1.060 82 A CB -1.092 17.967 19.000 0.097 0.000 1.134 82 A HN 0.290 nan 8.150 nan 0.000 0.542 83 Y N 3.551 123.904 120.300 0.090 0.000 2.544 83 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 83 Y C 0.282 176.222 175.900 0.066 0.000 1.136 83 Y CA 0.972 59.125 58.100 0.088 0.000 1.417 83 Y CB 0.309 38.817 38.460 0.080 0.000 1.229 83 Y HN 0.726 nan 8.280 nan 0.000 0.532 84 N N 5.637 124.093 118.700 -0.407 0.000 2.521 84 N HA 0.095 4.835 4.740 -0.000 0.000 0.269 84 N C -0.258 175.080 175.510 -0.286 0.000 1.079 84 N CA -0.498 52.441 53.050 -0.184 0.000 0.980 84 N CB 1.110 39.562 38.487 -0.058 0.000 1.667 84 N HN 0.803 nan 8.380 nan 0.000 0.498 85 L N 1.917 123.067 121.223 -0.122 0.000 2.265 85 L HA -0.053 4.286 4.340 -0.000 0.000 0.215 85 L C 1.573 178.415 176.870 -0.048 0.000 1.117 85 L CA 1.157 55.959 54.840 -0.063 0.000 0.782 85 L CB 0.012 42.099 42.059 0.047 0.000 0.914 85 L HN 0.630 nan 8.230 nan 0.000 0.441 86 E N -0.355 119.822 120.200 -0.039 0.000 2.208 86 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 86 E C 0.419 177.003 176.600 -0.026 0.000 0.988 86 E CA -0.103 56.286 56.400 -0.018 0.000 0.828 86 E CB 0.121 29.819 29.700 -0.004 0.000 0.763 86 E HN 0.452 nan 8.360 nan 0.000 0.478 87 N N 0.364 119.029 118.700 -0.059 0.000 2.374 87 N HA -0.053 4.687 4.740 -0.000 0.000 0.241 87 N C 0.419 175.921 175.510 -0.013 0.000 1.262 87 N CA 0.417 53.443 53.050 -0.041 0.000 0.880 87 N CB 0.693 39.132 38.487 -0.080 0.000 1.105 87 N HN 0.061 nan 8.380 nan 0.000 0.438 88 A N 0.631 123.473 122.820 0.037 0.000 2.072 88 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 88 A C 0.168 177.840 177.584 0.146 0.000 1.156 88 A CA 0.684 52.768 52.037 0.079 0.000 0.701 88 A CB -0.135 18.915 19.000 0.083 0.000 0.816 88 A HN 0.564 nan 8.150 nan 0.000 0.458 89 F N -0.294 119.631 119.950 -0.042 0.000 2.588 89 F HA 0.509 5.035 4.527 -0.000 0.000 0.314 89 F C -1.732 174.029 175.800 -0.065 0.000 1.134 89 F CA -1.175 56.791 58.000 -0.057 0.000 0.961 89 F CB 1.376 40.329 39.000 -0.079 0.000 1.239 89 F HN -0.078 nan 8.300 nan 0.000 0.448 90 N N 3.166 121.250 118.700 -1.027 0.000 2.284 90 N HA 0.236 4.976 4.740 -0.000 0.000 0.300 90 N C -0.193 174.713 175.510 -1.007 0.000 1.047 90 N CA -0.391 52.253 53.050 -0.676 0.000 0.821 90 N CB 2.263 40.494 38.487 -0.426 0.000 1.337 90 N HN 0.594 nan 8.380 nan 0.000 0.482 91 S N 0.689 116.172 115.700 -0.361 0.000 2.489 91 S HA 0.073 4.542 4.470 -0.000 0.000 0.228 91 S C 0.223 174.913 174.600 0.150 0.000 0.995 91 S CA 0.410 58.483 58.200 -0.212 0.000 0.934 91 S CB -0.063 62.908 63.200 -0.381 0.000 0.771 91 S HN 0.508 nan 8.310 nan 0.000 0.522 92 F N 0.859 120.970 119.950 0.268 0.000 2.480 92 F HA 0.688 5.214 4.527 -0.000 0.000 0.329 92 F C 0.298 176.233 175.800 0.226 0.000 1.091 92 F CA -0.362 57.880 58.000 0.403 0.000 0.972 92 F CB 1.395 40.680 39.000 0.475 0.000 1.150 92 F HN 0.014 nan 8.300 nan 0.000 0.467 93 G N 4.347 112.717 108.800 -0.716 0.000 2.649 93 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 93 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 93 G C -1.971 172.451 174.900 -0.797 0.000 1.426 93 G CA -1.094 43.692 45.100 -0.523 0.000 0.794 93 G HN 0.680 nan 8.290 nan 0.000 0.483 94 R N -0.768 119.434 120.500 -0.496 0.000 2.725 94 R HA 0.816 5.156 4.340 -0.000 0.000 0.277 94 R C -1.184 174.611 176.300 -0.841 0.000 0.987 94 R CA -0.729 55.079 56.100 -0.487 0.000 0.901 94 R CB 2.548 32.872 30.300 0.040 0.000 1.207 94 R HN 0.627 nan 8.270 nan 0.000 0.463 95 T N -0.306 113.784 114.554 -0.774 0.000 2.762 95 T HA 0.824 5.174 4.350 -0.000 0.000 0.301 95 T C -1.856 172.748 174.700 -0.159 0.000 1.299 95 T CA -0.324 61.301 62.100 -0.792 0.000 1.005 95 T CB 1.923 70.459 68.868 -0.553 0.000 1.377 95 T HN 0.735 nan 8.240 nan 0.000 0.504 96 A N 0.890 123.789 122.820 0.132 0.000 2.610 96 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 96 A C -0.320 177.415 177.584 0.252 0.000 1.086 96 A CA -0.386 51.843 52.037 0.321 0.000 0.677 96 A CB 1.014 20.349 19.000 0.558 0.000 1.278 96 A HN 1.123 nan 8.150 nan 0.000 0.414 97 T N -0.248 114.440 114.554 0.223 0.000 2.882 97 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 97 T C 0.437 175.103 174.700 -0.057 0.000 0.992 97 T CA 0.288 62.480 62.100 0.153 0.000 1.076 97 T CB 0.591 69.573 68.868 0.190 0.000 0.961 97 T HN 1.479 nan 8.240 nan 0.000 0.490 98 T N 1.446 115.970 114.554 -0.051 0.000 2.867 98 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 98 T C 0.645 175.312 174.700 -0.055 0.000 0.989 98 T CA -0.614 61.406 62.100 -0.133 0.000 1.159 98 T CB -0.213 68.635 68.868 -0.033 0.000 0.928 98 T HN 0.437 nan 8.240 nan 0.000 0.538 99 F N 1.633 121.602 119.950 0.032 0.000 2.408 99 F HA -0.000 4.527 4.527 -0.000 0.000 0.300 99 F C 2.003 177.821 175.800 0.030 0.000 1.090 99 F CA 0.483 58.505 58.000 0.036 0.000 1.427 99 F CB -0.621 38.399 39.000 0.033 0.000 1.070 99 F HN 0.707 nan 8.300 nan 0.000 0.549 100 D N 0.156 120.652 120.400 0.160 0.000 2.296 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.248 100 D C 2.171 178.511 176.300 0.066 0.000 1.162 100 D CA 0.900 54.962 54.000 0.102 0.000 0.956 100 D CB -1.040 39.806 40.800 0.077 0.000 1.011 100 D HN 0.086 nan 8.370 nan 0.000 0.404 101 A N -0.066 122.777 122.820 0.040 0.000 2.015 101 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 101 A C 1.939 179.526 177.584 0.004 0.000 1.163 101 A CA 1.884 53.933 52.037 0.019 0.000 0.646 101 A CB -1.093 17.911 19.000 0.007 0.000 0.806 101 A HN 0.948 nan 8.150 nan 0.000 0.448 102 G N -0.734 108.075 108.800 0.015 0.000 2.225 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 102 G C -0.144 174.747 174.900 -0.016 0.000 1.060 102 G CA 0.558 45.666 45.100 0.013 0.000 0.833 102 G HN 0.770 nan 8.290 nan 0.000 0.498 103 E N -0.047 120.141 120.200 -0.021 0.000 2.212 103 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 103 E C 0.604 177.203 176.600 -0.003 0.000 0.902 103 E CA -1.415 54.931 56.400 -0.090 0.000 0.779 103 E CB 1.074 30.698 29.700 -0.127 0.000 1.172 103 E HN 0.433 nan 8.360 nan 0.000 0.409 104 W N 2.743 124.034 121.300 -0.014 0.000 2.578 104 W HA 0.647 5.307 4.660 -0.000 0.000 0.346 104 W C -0.963 175.528 176.519 -0.046 0.000 1.075 104 W CA -0.895 56.434 57.345 -0.028 0.000 1.233 104 W CB 0.920 30.358 29.460 -0.037 0.000 1.358 104 W HN 0.539 nan 8.180 nan 0.000 0.574 105 T N 0.064 114.802 114.554 0.306 0.000 2.896 105 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 105 T C -1.738 173.023 174.700 0.101 0.000 1.108 105 T CA -0.830 61.347 62.100 0.127 0.000 1.004 105 T CB 2.399 71.230 68.868 -0.060 0.000 1.159 105 T HN 0.573 nan 8.240 nan 0.000 0.499 106 L N 1.352 122.542 121.223 -0.055 0.000 2.482 106 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 106 L C -1.312 175.375 176.870 -0.305 0.000 0.957 106 L CA -0.546 54.215 54.840 -0.131 0.000 0.836 106 L CB 2.136 44.223 42.059 0.046 0.000 1.324 106 L HN 0.862 nan 8.230 nan 0.000 0.406 107 H N 2.998 122.096 119.070 0.047 0.000 2.551 107 H HA 0.560 5.115 4.556 -0.000 0.000 0.321 107 H C -0.578 174.789 175.328 0.064 0.000 1.028 107 H CA -0.318 55.776 56.048 0.077 0.000 1.215 107 H CB 1.928 31.741 29.762 0.085 0.000 1.414 107 H HN 0.626 nan 8.280 nan 0.000 0.480 108 T N 1.639 116.279 114.554 0.143 0.000 2.606 108 T HA 0.472 4.822 4.350 -0.000 0.000 0.289 108 T C -1.078 173.620 174.700 -0.004 0.000 1.113 108 T CA -0.344 61.822 62.100 0.109 0.000 1.106 108 T CB 1.109 70.045 68.868 0.113 0.000 1.611 108 T HN 0.393 nan 8.240 nan 0.000 0.471 109 V N 0.207 120.102 119.914 -0.032 0.000 2.914 109 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 109 V C -0.449 175.537 176.094 -0.180 0.000 1.084 109 V CA -1.100 61.079 62.300 -0.202 0.000 0.963 109 V CB 1.597 33.186 31.823 -0.390 0.000 1.025 109 V HN 0.922 nan 8.190 nan 0.000 0.432 110 K N 4.348 124.606 120.400 -0.236 0.000 2.416 110 K HA 0.330 4.650 4.320 -0.000 0.000 0.283 110 K C -2.242 174.154 176.600 -0.341 0.000 1.037 110 K CA -1.341 54.718 56.287 -0.380 0.000 0.995 110 K CB 0.644 32.835 32.500 -0.515 0.000 0.938 110 K HN 0.705 nan 8.250 nan 0.000 0.475 111 P HA 0.048 nan 4.420 nan 0.000 0.271 111 P C -0.196 176.931 177.300 -0.288 0.000 1.218 111 P CA -0.324 62.591 63.100 -0.309 0.000 0.780 111 P CB 0.998 32.533 31.700 -0.274 0.000 0.901 112 G N 1.150 109.771 108.800 -0.300 0.000 2.547 112 G HA2 0.400 4.359 3.960 -0.000 0.000 0.291 112 G HA3 0.400 4.359 3.960 -0.000 0.000 0.291 112 G C -0.427 174.362 174.900 -0.184 0.000 1.211 112 G CA -0.653 44.314 45.100 -0.223 0.000 0.950 112 G HN 0.357 nan 8.290 nan 0.000 0.504 113 V N -0.061 119.786 119.914 -0.112 0.000 2.715 113 V HA 0.367 4.486 4.120 -0.000 0.000 0.299 113 V C 0.656 176.721 176.094 -0.049 0.000 1.054 113 V CA -0.195 62.074 62.300 -0.050 0.000 1.077 113 V CB 0.822 32.635 31.823 -0.016 0.000 0.972 113 V HN 0.737 nan 8.190 nan 0.000 0.484 114 V N 1.800 121.721 119.914 0.010 0.000 2.823 114 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 114 V C -0.488 175.650 176.094 0.073 0.000 1.072 114 V CA -1.069 61.258 62.300 0.045 0.000 0.937 114 V CB 2.163 34.048 31.823 0.103 0.000 1.013 114 V HN 0.716 nan 8.190 nan 0.000 0.430 115 N N 3.068 121.801 118.700 0.056 0.000 2.508 115 N HA 0.388 5.128 4.740 -0.000 0.000 0.285 115 N C -0.187 175.348 175.510 0.042 0.000 1.144 115 N CA -0.356 52.718 53.050 0.041 0.000 0.978 115 N CB 1.290 39.792 38.487 0.026 0.000 1.180 115 N HN 1.041 nan 8.380 nan 0.000 0.484 116 N N -0.378 118.334 118.700 0.021 0.000 2.366 116 N HA 0.193 4.933 4.740 -0.000 0.000 0.277 116 N C 0.746 176.257 175.510 0.001 0.000 1.275 116 N CA -0.310 52.740 53.050 0.001 0.000 0.964 116 N CB -0.094 38.381 38.487 -0.021 0.000 1.167 116 N HN 0.425 nan 8.380 nan 0.000 0.568 117 A N -0.584 122.230 122.820 -0.010 0.000 1.933 117 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 117 A C 1.930 179.512 177.584 -0.002 0.000 1.175 117 A CA 1.942 53.975 52.037 -0.005 0.000 0.628 117 A CB -1.370 17.623 19.000 -0.011 0.000 0.814 117 A HN 0.891 nan 8.150 nan 0.000 0.444 118 A N -1.589 121.228 122.820 -0.005 0.000 2.276 118 A HA 0.413 4.733 4.320 -0.000 0.000 0.212 118 A C 1.724 179.309 177.584 0.001 0.000 1.230 118 A CA 1.110 53.146 52.037 -0.002 0.000 0.844 118 A CB -1.193 17.804 19.000 -0.005 0.000 0.860 118 A HN 1.885 nan 8.150 nan 0.000 0.486 119 G N -1.535 107.267 108.800 0.004 0.000 2.162 119 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.260 119 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.260 119 G C 0.164 175.067 174.900 0.006 0.000 0.976 119 G CA 0.231 45.335 45.100 0.006 0.000 0.655 119 G HN 0.912 nan 8.290 nan 0.000 0.533 120 V N 1.764 121.680 119.914 0.004 0.000 2.498 120 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 120 V C -1.429 174.672 176.094 0.012 0.000 1.048 120 V CA -1.765 60.538 62.300 0.005 0.000 0.967 120 V CB 1.391 33.214 31.823 -0.001 0.000 0.988 120 V HN 0.156 nan 8.190 nan 0.000 0.473 121 P HA 0.269 nan 4.420 nan 0.000 0.271 121 P C -0.648 176.678 177.300 0.042 0.000 1.216 121 P CA -0.090 63.028 63.100 0.029 0.000 0.776 121 P CB 0.551 32.265 31.700 0.023 0.000 0.881 122 M N 1.563 121.207 119.600 0.073 0.000 2.472 122 M HA 0.535 5.015 4.480 -0.000 0.000 0.331 122 M C 0.504 176.917 176.300 0.187 0.000 1.170 122 M CA -0.964 54.399 55.300 0.105 0.000 1.009 122 M CB 1.986 34.636 32.600 0.083 0.000 1.672 122 M HN 0.304 nan 8.290 nan 0.000 0.453 123 A N 2.946 125.922 122.820 0.259 0.000 2.466 123 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 123 A C -2.427 175.396 177.584 0.399 0.000 1.074 123 A CA -1.009 51.220 52.037 0.320 0.000 0.774 123 A CB -0.855 18.367 19.000 0.371 0.000 1.015 123 A HN 0.448 nan 8.150 nan 0.000 0.498 124 P HA 0.116 nan 4.420 nan 0.000 0.261 124 P C -0.572 176.861 177.300 0.221 0.000 1.183 124 P CA 1.010 64.213 63.100 0.172 0.000 0.761 124 P CB 0.207 31.965 31.700 0.097 0.000 0.785 125 H N 2.017 121.023 119.070 -0.105 0.000 3.037 125 H HA 0.541 5.097 4.556 -0.000 0.000 0.355 125 H C -1.396 173.784 175.328 -0.246 0.000 1.263 125 H CA -1.066 54.725 56.048 -0.427 0.000 1.129 125 H CB 0.860 30.089 29.762 -0.889 0.000 1.861 125 H HN 0.166 nan 8.280 nan 0.000 0.546 126 I N 2.096 122.484 120.570 -0.302 0.000 2.433 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 126 I C -0.334 175.754 176.117 -0.049 0.000 1.001 126 I CA -0.844 60.343 61.300 -0.187 0.000 1.119 126 I CB 1.596 39.491 38.000 -0.175 0.000 1.289 126 I HN 0.403 nan 8.210 nan 0.000 0.438 127 N N 7.511 126.267 118.700 0.094 0.000 2.444 127 N HA 0.512 5.251 4.740 -0.000 0.000 0.271 127 N C -0.749 174.875 175.510 0.190 0.000 1.069 127 N CA -0.096 53.083 53.050 0.214 0.000 0.965 127 N CB 1.959 40.645 38.487 0.332 0.000 1.092 127 N HN 0.416 nan 8.380 nan 0.000 0.476 128 I N 0.694 121.390 120.570 0.209 0.000 2.569 128 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 128 I C -0.109 176.144 176.117 0.226 0.000 1.028 128 I CA -0.603 60.786 61.300 0.147 0.000 1.082 128 I CB 1.956 40.024 38.000 0.113 0.000 1.264 128 I HN 0.208 nan 8.210 nan 0.000 0.429 129 S N 5.462 121.239 115.700 0.129 0.000 2.561 129 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 129 S C -0.954 173.560 174.600 -0.143 0.000 1.110 129 S CA -0.448 57.778 58.200 0.043 0.000 1.034 129 S CB 1.778 65.079 63.200 0.168 0.000 1.010 129 S HN 0.389 nan 8.310 nan 0.000 0.482 130 L N 4.132 125.172 121.223 -0.305 0.000 2.341 130 L HA 0.803 5.143 4.340 -0.000 0.000 0.278 130 L C -1.852 174.784 176.870 -0.389 0.000 1.005 130 L CA -0.204 54.499 54.840 -0.228 0.000 0.818 130 L CB 0.492 42.478 42.059 -0.121 0.000 1.259 130 L HN 0.534 nan 8.230 nan 0.000 0.418 131 F N 4.065 124.046 119.950 0.052 0.000 2.563 131 F HA 0.949 5.476 4.527 -0.001 0.000 0.316 131 F C 0.228 176.085 175.800 0.094 0.000 1.076 131 F CA -0.119 57.942 58.000 0.101 0.000 0.921 131 F CB 2.101 41.230 39.000 0.215 0.000 1.209 131 F HN 0.768 nan 8.300 nan 0.000 0.462 132 A N 1.534 124.488 122.820 0.224 0.000 2.522 132 A HA 0.577 4.897 4.320 -0.000 0.000 0.294 132 A C -1.208 176.410 177.584 0.056 0.000 1.001 132 A CA -1.244 50.870 52.037 0.128 0.000 0.642 132 A CB 1.071 20.132 19.000 0.103 0.000 1.326 132 A HN 0.909 nan 8.150 nan 0.000 0.435 133 R N 0.445 120.955 120.500 0.016 0.000 2.570 133 R HA 0.457 4.797 4.340 -0.000 0.000 0.277 133 R C 0.931 177.226 176.300 -0.008 0.000 1.039 133 R CA 0.997 57.083 56.100 -0.023 0.000 1.065 133 R CB 0.265 30.524 30.300 -0.067 0.000 0.964 133 R HN 2.569 nan 8.270 nan 0.000 0.428 134 G N 2.916 111.708 108.800 -0.014 0.000 2.217 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G C 0.096 174.982 174.900 -0.024 0.000 0.990 134 G CA 0.100 45.191 45.100 -0.015 0.000 0.627 134 G HN 0.590 nan 8.290 nan 0.000 0.522 135 I N 1.885 122.442 120.570 -0.022 0.000 2.328 135 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 135 I C 0.906 177.007 176.117 -0.027 0.000 1.012 135 I CA -0.965 60.305 61.300 -0.051 0.000 1.195 135 I CB 1.268 39.225 38.000 -0.072 0.000 1.350 135 I HN -0.067 nan 8.210 nan 0.000 0.464 136 N N 5.388 124.061 118.700 -0.044 0.000 2.216 136 N HA 0.105 4.845 4.740 -0.000 0.000 0.183 136 N C 0.245 175.747 175.510 -0.013 0.000 1.017 136 N CA 1.146 54.182 53.050 -0.023 0.000 0.861 136 N CB 0.684 39.153 38.487 -0.031 0.000 0.986 136 N HN 0.531 nan 8.380 nan 0.000 0.428 137 I N 1.618 122.146 120.570 -0.070 0.000 2.569 137 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 137 I C -0.462 175.504 176.117 -0.251 0.000 1.088 137 I CA -0.933 60.310 61.300 -0.094 0.000 1.047 137 I CB 1.407 39.330 38.000 -0.129 0.000 1.237 137 I HN 0.142 nan 8.210 nan 0.000 0.421 138 H N 6.799 125.649 119.070 -0.367 0.000 3.016 138 H HA 0.141 4.697 4.556 -0.000 0.000 0.345 138 H C -1.320 173.594 175.328 -0.691 0.000 1.066 138 H CA -0.153 55.460 56.048 -0.726 0.000 1.390 138 H CB 0.331 29.183 29.762 -1.516 0.000 1.344 138 H HN 0.477 nan 8.280 nan 0.000 0.605 139 L N 3.958 124.778 121.223 -0.672 0.000 2.275 139 L HA 0.220 4.560 4.340 -0.000 0.000 0.288 139 L C 0.451 177.098 176.870 -0.372 0.000 1.046 139 L CA -0.589 53.869 54.840 -0.636 0.000 0.805 139 L CB 0.794 42.303 42.059 -0.916 0.000 1.193 139 L HN 0.565 nan 8.230 nan 0.000 0.426 140 H N 1.535 120.579 119.070 -0.043 0.000 2.467 140 H HA 0.519 5.074 4.556 -0.000 0.000 0.331 140 H C -0.326 175.263 175.328 0.435 0.000 1.120 140 H CA -0.161 56.021 56.048 0.224 0.000 1.270 140 H CB 2.290 32.231 29.762 0.299 0.000 1.466 140 H HN 0.504 nan 8.280 nan 0.000 0.504 141 T N 1.643 116.547 114.554 0.584 0.000 2.762 141 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 141 T C -0.916 174.062 174.700 0.463 0.000 1.299 141 T CA -0.770 61.622 62.100 0.487 0.000 1.005 141 T CB 1.864 70.945 68.868 0.355 0.000 1.377 141 T HN 0.590 nan 8.240 nan 0.000 0.504 142 R N 0.993 121.737 120.500 0.407 0.000 2.686 142 R HA 0.678 5.018 4.340 -0.000 0.000 0.286 142 R C -1.273 174.914 176.300 -0.189 0.000 0.969 142 R CA -0.810 55.371 56.100 0.135 0.000 0.898 142 R CB 2.117 32.474 30.300 0.095 0.000 1.183 142 R HN 0.507 nan 8.270 nan 0.000 0.456 143 L N 2.931 123.838 121.223 -0.526 0.000 2.313 143 L HA 0.524 4.864 4.340 -0.000 0.000 0.283 143 L C -1.522 174.846 176.870 -0.836 0.000 1.013 143 L CA -0.516 53.747 54.840 -0.962 0.000 0.816 143 L CB 0.704 42.069 42.059 -1.157 0.000 1.236 143 L HN 0.569 nan 8.230 nan 0.000 0.419 144 Y N 3.378 123.317 120.300 -0.601 0.000 2.587 144 Y HA 0.545 5.094 4.550 -0.000 0.000 0.337 144 Y C -0.684 174.811 175.900 -0.674 0.000 1.065 144 Y CA -0.397 57.415 58.100 -0.480 0.000 1.126 144 Y CB 1.787 40.162 38.460 -0.141 0.000 1.279 144 Y HN 0.369 nan 8.280 nan 0.000 0.489 145 F N 1.041 121.017 119.950 0.043 0.000 2.436 145 F HA 0.211 4.737 4.527 -0.000 0.000 0.340 145 F C 0.969 176.832 175.800 0.105 0.000 1.113 145 F CA -1.112 56.860 58.000 -0.046 0.000 1.022 145 F CB 0.993 39.852 39.000 -0.236 0.000 1.128 145 F HN 0.561 nan 8.300 nan 0.000 0.466 146 D N 0.191 120.792 120.400 0.335 0.000 2.264 146 D HA -0.197 4.443 4.640 -0.000 0.000 0.208 146 D C 0.900 177.335 176.300 0.224 0.000 0.966 146 D CA 1.048 55.190 54.000 0.238 0.000 0.864 146 D CB -0.553 40.367 40.800 0.201 0.000 0.933 146 D HN 0.572 nan 8.370 nan 0.000 0.499 147 D N -0.108 120.471 120.400 0.297 0.000 2.336 147 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 147 D C 0.381 176.767 176.300 0.143 0.000 1.061 147 D CA 0.102 54.221 54.000 0.198 0.000 0.875 147 D CB -0.219 40.701 40.800 0.201 0.000 0.904 147 D HN 0.127 nan 8.370 nan 0.000 0.525 148 E N 0.125 120.422 120.200 0.162 0.000 2.989 148 E HA 0.332 4.682 4.350 -0.000 0.000 0.207 148 E C 1.170 177.824 176.600 0.090 0.000 0.989 148 E CA -0.281 56.191 56.400 0.120 0.000 1.186 148 E CB 0.849 30.648 29.700 0.164 0.000 1.141 148 E HN 0.265 nan 8.360 nan 0.000 0.454 149 A N 0.780 123.643 122.820 0.072 0.000 1.884 149 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 149 A C 2.150 179.747 177.584 0.022 0.000 1.197 149 A CA 1.908 53.969 52.037 0.041 0.000 0.637 149 A CB -0.322 18.700 19.000 0.035 0.000 0.827 149 A HN 0.289 nan 8.150 nan 0.000 0.450 150 Q N -1.070 118.745 119.800 0.025 0.000 2.029 150 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 150 Q C 2.426 178.434 176.000 0.013 0.000 0.999 150 Q CA 2.321 58.133 55.803 0.015 0.000 0.857 150 Q CB -0.434 28.312 28.738 0.014 0.000 0.926 150 Q HN 0.708 nan 8.270 nan 0.000 0.415 151 A N 0.631 123.467 122.820 0.027 0.000 1.933 151 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 151 A C 1.706 179.299 177.584 0.015 0.000 1.175 151 A CA 1.633 53.690 52.037 0.033 0.000 0.628 151 A CB -0.543 18.493 19.000 0.061 0.000 0.814 151 A HN 0.362 nan 8.150 nan 0.000 0.444 152 N N 0.728 119.427 118.700 -0.001 0.000 2.188 152 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 152 N C 1.804 177.250 175.510 -0.105 0.000 1.018 152 N CA 1.509 54.499 53.050 -0.100 0.000 0.858 152 N CB -0.648 37.769 38.487 -0.117 0.000 0.989 152 N HN 0.458 nan 8.380 nan 0.000 0.426 153 A N 1.068 123.856 122.820 -0.053 0.000 2.024 153 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 153 A C 1.798 179.357 177.584 -0.042 0.000 1.164 153 A CA 1.309 53.319 52.037 -0.045 0.000 0.643 153 A CB -0.120 18.865 19.000 -0.024 0.000 0.806 153 A HN 0.203 nan 8.150 nan 0.000 0.451 154 K N -1.418 118.961 120.400 -0.035 0.000 2.358 154 K HA 0.126 4.445 4.320 -0.000 0.000 0.200 154 K C 0.037 176.619 176.600 -0.030 0.000 1.030 154 K CA -0.234 56.037 56.287 -0.026 0.000 1.097 154 K CB -0.093 32.401 32.500 -0.010 0.000 0.862 154 K HN 0.416 nan 8.250 nan 0.000 0.534 155 C N 3.990 123.258 119.300 -0.053 0.000 2.634 155 C HA 0.069 4.529 4.460 -0.000 0.000 0.418 155 C C -0.803 174.159 174.990 -0.047 0.000 1.373 155 C CA -1.544 57.447 59.018 -0.044 0.000 1.756 155 C CB 0.451 28.131 27.740 -0.099 0.000 2.589 155 C HN 0.315 nan 8.230 nan 0.000 0.602 156 P HA -0.073 nan 4.420 nan 0.000 0.221 156 P C 1.427 178.698 177.300 -0.048 0.000 1.150 156 P CA 1.304 64.384 63.100 -0.034 0.000 0.800 156 P CB 0.065 31.748 31.700 -0.029 0.000 0.787 157 V N -0.171 119.705 119.914 -0.064 0.000 2.331 157 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 157 V C 2.557 178.634 176.094 -0.028 0.000 1.034 157 V CA 1.056 63.301 62.300 -0.090 0.000 1.027 157 V CB -1.197 30.517 31.823 -0.182 0.000 0.667 157 V HN -0.013 nan 8.190 nan 0.000 0.457 158 L N 0.903 122.092 121.223 -0.056 0.000 2.127 158 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 158 L C 2.075 178.924 176.870 -0.035 0.000 1.089 158 L CA 1.768 56.559 54.840 -0.082 0.000 0.757 158 L CB -1.067 40.790 42.059 -0.337 0.000 0.899 158 L HN 0.367 nan 8.230 nan 0.000 0.434 159 N N -0.774 117.901 118.700 -0.042 0.000 2.550 159 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 159 N C 1.638 177.149 175.510 0.003 0.000 1.110 159 N CA 0.597 53.633 53.050 -0.023 0.000 0.912 159 N CB 0.064 38.534 38.487 -0.028 0.000 0.968 159 N HN 0.406 nan 8.380 nan 0.000 0.448 160 L N 0.532 121.768 121.223 0.021 0.000 2.492 160 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 160 L C 0.505 177.416 176.870 0.069 0.000 1.132 160 L CA 0.181 55.047 54.840 0.042 0.000 0.850 160 L CB 0.062 42.147 42.059 0.043 0.000 0.966 160 L HN -0.013 nan 8.230 nan 0.000 0.454 161 I N 0.314 120.929 120.570 0.074 0.000 2.347 161 I HA -0.037 4.133 4.170 -0.000 0.000 0.294 161 I C 1.437 177.573 176.117 0.031 0.000 1.090 161 I CA 0.051 61.392 61.300 0.068 0.000 1.314 161 I CB 0.791 38.834 38.000 0.072 0.000 1.423 161 I HN 0.154 nan 8.210 nan 0.000 0.503 162 E N 4.052 124.269 120.200 0.028 0.000 2.086 162 E HA -0.223 4.126 4.350 -0.000 0.000 0.205 162 E C 0.326 176.929 176.600 0.006 0.000 1.027 162 E CA 1.361 57.771 56.400 0.016 0.000 0.830 162 E CB 0.154 29.864 29.700 0.016 0.000 0.751 162 E HN 0.554 nan 8.360 nan 0.000 0.456 163 Q N -0.337 119.464 119.800 0.002 0.000 2.368 163 Q HA 0.148 4.488 4.340 -0.000 0.000 0.256 163 Q C -1.965 174.029 176.000 -0.010 0.000 0.980 163 Q CA -1.931 53.869 55.803 -0.005 0.000 0.887 163 Q CB 1.334 30.067 28.738 -0.008 0.000 1.221 163 Q HN 0.007 nan 8.270 nan 0.000 0.458 164 P HA -0.232 nan 4.420 nan 0.000 0.217 164 P C 0.696 177.986 177.300 -0.018 0.000 1.148 164 P CA 1.543 64.634 63.100 -0.016 0.000 0.834 164 P CB 0.519 32.211 31.700 -0.014 0.000 0.783 165 Q N -0.921 118.869 119.800 -0.017 0.000 2.167 165 Q HA -0.080 4.259 4.340 -0.000 0.000 0.202 165 Q C 2.123 178.109 176.000 -0.025 0.000 0.970 165 Q CA 1.264 57.056 55.803 -0.019 0.000 0.855 165 Q CB -0.759 27.968 28.738 -0.019 0.000 0.911 165 Q HN 0.321 nan 8.270 nan 0.000 0.438 166 R N 0.388 120.872 120.500 -0.027 0.000 2.115 166 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 166 R C 2.186 178.465 176.300 -0.035 0.000 1.111 166 R CA 0.933 57.010 56.100 -0.039 0.000 0.976 166 R CB -0.179 30.094 30.300 -0.044 0.000 0.870 166 R HN 0.244 nan 8.270 nan 0.000 0.445 167 R N 1.130 121.616 120.500 -0.023 0.000 2.091 167 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 167 R C 1.976 178.270 176.300 -0.011 0.000 1.136 167 R CA 1.546 57.633 56.100 -0.021 0.000 0.959 167 R CB -0.193 30.082 30.300 -0.042 0.000 0.856 167 R HN 0.392 nan 8.270 nan 0.000 0.437 168 E N -0.083 120.111 120.200 -0.009 0.000 2.267 168 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 168 E C 1.838 178.459 176.600 0.035 0.000 0.998 168 E CA 1.577 57.983 56.400 0.010 0.000 0.830 168 E CB -0.193 29.509 29.700 0.003 0.000 0.751 168 E HN 0.494 nan 8.360 nan 0.000 0.491 169 T N -0.836 113.727 114.554 0.015 0.000 3.007 169 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 169 T C 1.668 176.450 174.700 0.136 0.000 1.107 169 T CA 0.554 62.663 62.100 0.015 0.000 1.118 169 T CB -0.128 68.696 68.868 -0.074 0.000 0.889 169 T HN 0.112 nan 8.240 nan 0.000 0.506 170 L N -0.010 121.312 121.223 0.164 0.000 2.592 170 L HA 0.464 4.804 4.340 -0.000 0.000 0.227 170 L C 0.217 177.241 176.870 0.258 0.000 1.127 170 L CA -0.150 54.871 54.840 0.302 0.000 0.884 170 L CB -0.062 42.165 42.059 0.279 0.000 1.065 170 L HN 0.252 nan 8.230 nan 0.000 0.457 171 I N 0.935 121.628 120.570 0.204 0.000 2.297 171 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 171 I C 0.752 176.979 176.117 0.183 0.000 1.033 171 I CA -0.251 61.134 61.300 0.142 0.000 1.253 171 I CB 1.263 39.324 38.000 0.102 0.000 1.396 171 I HN -0.029 nan 8.210 nan 0.000 0.476 172 A N 5.303 128.184 122.820 0.102 0.000 2.407 172 A HA 0.599 4.919 4.320 -0.000 0.000 0.248 172 A C 0.402 178.170 177.584 0.307 0.000 1.082 172 A CA -0.425 51.739 52.037 0.212 0.000 0.785 172 A CB 0.166 19.190 19.000 0.040 0.000 1.020 172 A HN 0.700 nan 8.150 nan 0.000 0.489 173 K N 2.395 122.972 120.400 0.295 0.000 2.253 173 K HA 0.445 4.765 4.320 -0.000 0.000 0.277 173 K C 0.178 176.889 176.600 0.186 0.000 1.053 173 K CA -0.519 55.903 56.287 0.224 0.000 0.892 173 K CB 0.410 32.985 32.500 0.124 0.000 1.102 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.624 122.183 120.500 0.099 0.000 2.489 174 R HA 0.350 4.690 4.340 -0.000 0.000 0.287 174 R C 0.157 176.342 176.300 -0.193 0.000 1.053 174 R CA 0.579 56.476 56.100 -0.338 0.000 1.036 174 R CB -0.406 29.692 30.300 -0.337 0.000 0.966 174 R HN 0.998 nan 8.270 nan 0.000 0.432 175 C N 1.016 120.167 119.300 -0.247 0.000 3.311 175 C HA 0.706 5.166 4.460 -0.000 0.000 0.366 175 C C -1.035 173.877 174.990 -0.130 0.000 1.694 175 C CA -0.967 57.975 59.018 -0.127 0.000 1.244 175 C CB 1.497 29.198 27.740 -0.064 0.000 2.038 175 C HN 0.892 nan 8.230 nan 0.000 0.436 176 E N -0.298 119.858 120.200 -0.073 0.000 2.275 176 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 176 E C -1.771 174.812 176.600 -0.029 0.000 0.882 176 E CA -0.415 55.954 56.400 -0.052 0.000 0.758 176 E CB 2.205 31.878 29.700 -0.044 0.000 1.195 176 E HN 0.674 nan 8.360 nan 0.000 0.419 177 V N 4.308 124.213 119.914 -0.015 0.000 2.407 177 V HA 0.215 4.334 4.120 -0.000 0.000 0.291 177 V C -0.727 175.374 176.094 0.011 0.000 1.018 177 V CA -0.660 61.639 62.300 -0.001 0.000 0.842 177 V CB 1.408 33.232 31.823 0.001 0.000 0.996 177 V HN 0.978 nan 8.190 nan 0.000 0.426 178 D N 4.221 124.627 120.400 0.009 0.000 2.697 178 D HA -0.151 4.488 4.640 -0.000 0.000 0.235 178 D C 1.223 177.528 176.300 0.010 0.000 1.167 178 D CA 1.329 55.336 54.000 0.012 0.000 0.656 178 D CB -0.764 40.048 40.800 0.020 0.000 1.025 178 D HN 1.369 nan 8.370 nan 0.000 0.419 179 G N 0.062 108.863 108.800 0.001 0.000 2.283 179 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.280 179 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.280 179 G C 0.165 175.066 174.900 0.001 0.000 1.029 179 G CA 0.861 45.960 45.100 -0.002 0.000 0.840 179 G HN 0.623 nan 8.290 nan 0.000 0.505 180 K N 0.109 120.513 120.400 0.005 0.000 2.378 180 K HA 0.658 4.977 4.320 -0.000 0.000 0.252 180 K C 0.318 176.919 176.600 0.002 0.000 0.931 180 K CA -0.469 55.828 56.287 0.017 0.000 0.794 180 K CB 1.120 33.646 32.500 0.044 0.000 1.181 180 K HN -0.020 nan 8.250 nan 0.000 0.425 181 T N 2.741 117.295 114.554 0.000 0.000 2.871 181 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 181 T C -0.458 174.230 174.700 -0.020 0.000 0.998 181 T CA 0.660 62.735 62.100 -0.041 0.000 1.162 181 T CB 0.146 68.999 68.868 -0.025 0.000 0.947 181 T HN 0.665 nan 8.240 nan 0.000 0.536 182 A N 3.529 126.282 122.820 -0.111 0.000 2.566 182 A HA 0.793 5.113 4.320 -0.000 0.000 0.292 182 A C -1.942 175.536 177.584 -0.177 0.000 1.112 182 A CA -0.868 51.148 52.037 -0.035 0.000 0.707 182 A CB 1.404 20.402 19.000 -0.003 0.000 1.302 182 A HN 0.716 nan 8.150 nan 0.000 0.409 183 Y N -0.208 120.144 120.300 0.085 0.000 2.421 183 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 183 Y C 0.163 176.101 175.900 0.063 0.000 0.996 183 Y CA -0.502 57.666 58.100 0.113 0.000 1.046 183 Y CB 2.054 40.636 38.460 0.203 0.000 1.226 183 Y HN 0.802 nan 8.280 nan 0.000 0.445 184 R N 3.406 124.033 120.500 0.211 0.000 2.294 184 R HA 0.567 4.907 4.340 -0.000 0.000 0.319 184 R C -2.027 174.413 176.300 0.233 0.000 0.984 184 R CA -0.443 55.724 56.100 0.111 0.000 0.861 184 R CB 0.582 30.903 30.300 0.034 0.000 1.104 184 R HN 0.627 nan 8.270 nan 0.000 0.451 185 F N 4.931 124.893 119.950 0.020 0.000 2.532 185 F HA 0.372 4.899 4.527 -0.000 0.000 0.365 185 F C -1.233 174.652 175.800 0.141 0.000 1.112 185 F CA -1.109 56.955 58.000 0.107 0.000 1.082 185 F CB 0.940 40.054 39.000 0.191 0.000 1.319 185 F HN 0.550 nan 8.300 nan 0.000 0.457 186 D N 5.906 126.189 120.400 -0.195 0.000 2.210 186 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 186 D C -0.118 175.965 176.300 -0.363 0.000 1.062 186 D CA 0.196 54.109 54.000 -0.145 0.000 0.891 186 D CB 2.200 43.024 40.800 0.040 0.000 1.186 186 D HN 0.418 nan 8.370 nan 0.000 0.432 187 I N 1.916 122.404 120.570 -0.137 0.000 2.378 187 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 187 I C 0.226 176.405 176.117 0.104 0.000 0.992 187 I CA -0.691 60.538 61.300 -0.118 0.000 1.154 187 I CB 1.260 39.260 38.000 0.001 0.000 1.315 187 I HN -0.039 nan 8.210 nan 0.000 0.448 188 R N 6.585 127.114 120.500 0.049 0.000 2.275 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.326 188 R C 0.587 176.983 176.300 0.159 0.000 0.973 188 R CA -0.498 55.667 56.100 0.108 0.000 0.854 188 R CB 1.386 31.685 30.300 -0.001 0.000 1.156 188 R HN 0.671 nan 8.270 nan 0.000 0.487 189 I N 0.715 121.419 120.570 0.223 0.000 2.394 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 189 I C 1.037 177.281 176.117 0.212 0.000 1.136 189 I CA 1.408 62.874 61.300 0.277 0.000 1.425 189 I CB 0.038 38.114 38.000 0.126 0.000 1.079 189 I HN 0.519 nan 8.210 nan 0.000 0.425 190 Q N -0.349 119.523 119.800 0.120 0.000 2.391 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.279 190 Q C -0.326 175.693 176.000 0.031 0.000 1.028 190 Q CA 0.077 55.923 55.803 0.071 0.000 0.836 190 Q CB 2.215 30.983 28.738 0.049 0.000 1.414 190 Q HN 0.276 nan 8.270 nan 0.000 0.397 191 G N 2.124 110.932 108.800 0.013 0.000 2.484 191 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 191 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 191 G C -0.914 173.970 174.900 -0.026 0.000 1.250 191 G CA -0.200 44.894 45.100 -0.011 0.000 0.926 191 G HN 0.661 nan 8.290 nan 0.000 0.581 192 E N 1.281 121.456 120.200 -0.042 0.000 2.415 192 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 192 E C 1.264 177.824 176.600 -0.067 0.000 0.995 192 E CA 1.248 57.616 56.400 -0.053 0.000 0.915 192 E CB 0.172 29.834 29.700 -0.062 0.000 0.951 192 E HN 2.194 nan 8.360 nan 0.000 0.449 193 G N 3.435 112.197 108.800 -0.064 0.000 2.179 193 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 193 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 193 G C 0.153 175.002 174.900 -0.084 0.000 1.010 193 G CA 0.582 45.637 45.100 -0.076 0.000 0.736 193 G HN 0.651 nan 8.290 nan 0.000 0.513 194 E N 0.743 120.902 120.200 -0.068 0.000 2.529 194 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 194 E C 0.677 177.177 176.600 -0.166 0.000 0.966 194 E CA 0.391 56.750 56.400 -0.069 0.000 0.937 194 E CB 0.252 29.935 29.700 -0.029 0.000 0.923 194 E HN 0.225 nan 8.360 nan 0.000 0.468 195 T N 3.370 117.758 114.554 -0.276 0.000 2.901 195 T HA 0.084 4.434 4.350 -0.000 0.000 0.301 195 T C -0.144 174.052 174.700 -0.839 0.000 1.012 195 T CA -0.649 61.130 62.100 -0.534 0.000 1.135 195 T CB 0.909 69.381 68.868 -0.661 0.000 0.936 195 T HN 0.263 nan 8.240 nan 0.000 0.539 196 V N 4.452 123.993 119.914 -0.621 0.000 2.585 196 V HA 0.230 4.350 4.120 -0.000 0.000 0.296 196 V C -0.341 175.202 176.094 -0.917 0.000 1.035 196 V CA 0.303 62.241 62.300 -0.604 0.000 1.084 196 V CB -0.343 31.224 31.823 -0.428 0.000 0.953 196 V HN 0.635 nan 8.190 nan 0.000 0.483 197 F N 4.514 124.239 119.950 -0.375 0.000 2.551 197 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 197 F C -0.279 175.348 175.800 -0.289 0.000 1.089 197 F CA -0.889 56.926 58.000 -0.308 0.000 0.915 197 F CB 1.503 40.420 39.000 -0.137 0.000 1.186 197 F HN 0.241 nan 8.300 nan 0.000 0.456 198 F N 0.653 120.796 119.950 0.322 0.000 2.483 198 F HA 0.494 5.020 4.527 -0.001 0.000 0.329 198 F C -0.121 175.774 175.800 0.159 0.000 1.064 198 F CA -1.030 57.121 58.000 0.253 0.000 0.986 198 F CB 1.195 40.404 39.000 0.349 0.000 1.218 198 F HN 0.280 nan 8.300 nan 0.000 0.484 199 D N 0.912 121.511 120.400 0.331 0.000 2.498 199 D HA 0.629 5.269 4.640 -0.000 0.000 0.247 199 D C -1.138 175.242 176.300 0.134 0.000 1.070 199 D CA -0.156 53.889 54.000 0.074 0.000 0.842 199 D CB 1.350 42.187 40.800 0.061 0.000 1.361 199 D HN 0.284 nan 8.370 nan 0.000 0.484 200 F N 0.000 119.957 119.950 0.011 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 200 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574