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 2whh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.088 177.300 -0.354 0.000 1.155 1 P CA 0.000 62.837 63.100 -0.438 0.000 0.800 1 P CB 0.000 31.376 31.700 -0.540 0.000 0.726 2 Q N 0.622 120.327 119.800 -0.158 0.000 2.257 2 Q HA 0.759 5.121 4.340 0.037 0.000 0.262 2 Q C -1.526 174.465 176.000 -0.015 0.000 0.997 2 Q CA -0.838 54.928 55.803 -0.062 0.000 0.873 2 Q CB 2.306 31.030 28.738 -0.023 0.000 1.312 2 Q HN 0.384 nan 8.270 nan 0.000 0.450 3 V N 2.668 122.604 119.914 0.037 0.000 2.777 3 V HA 0.518 4.660 4.120 0.037 0.000 0.306 3 V C -0.629 175.509 176.094 0.073 0.000 1.112 3 V CA -0.157 62.183 62.300 0.066 0.000 0.917 3 V CB 2.112 33.991 31.823 0.094 0.000 1.018 3 V HN 1.052 nan 8.190 nan 0.000 0.426 4 T N 4.359 118.976 114.554 0.105 0.000 2.788 4 T HA 0.537 4.909 4.350 0.037 0.000 0.280 4 T C 0.483 175.218 174.700 0.057 0.000 0.984 4 T CA -0.506 61.667 62.100 0.121 0.000 0.972 4 T CB 1.141 70.197 68.868 0.314 0.000 1.039 4 T HN 0.621 nan 8.240 nan 0.000 0.530 5 L N -0.407 120.760 121.223 -0.094 0.000 3.017 5 L HA 0.334 4.696 4.340 0.037 0.000 0.255 5 L C 0.784 177.537 176.870 -0.195 0.000 1.247 5 L CA -0.516 54.236 54.840 -0.146 0.000 1.038 5 L CB -0.220 41.719 42.059 -0.200 0.000 1.380 5 L HN 0.742 nan 8.230 nan 0.000 0.548 6 W N 0.023 121.326 121.300 0.006 0.000 2.595 6 W HA 0.014 4.696 4.660 0.037 0.000 0.257 6 W C 1.146 177.668 176.519 0.005 0.000 1.267 6 W CA 0.182 57.531 57.345 0.006 0.000 1.300 6 W CB 0.255 29.720 29.460 0.008 0.000 1.120 6 W HN 0.149 nan 8.180 nan 0.000 0.618 7 Q N -0.271 119.632 119.800 0.172 0.000 2.433 7 Q HA 0.347 4.709 4.340 0.037 0.000 0.279 7 Q C -0.145 175.886 176.000 0.051 0.000 1.105 7 Q CA -1.116 54.749 55.803 0.104 0.000 0.815 7 Q CB 1.359 30.158 28.738 0.103 0.000 1.403 7 Q HN 0.003 nan 8.270 nan 0.000 0.435 8 R N 1.976 122.496 120.500 0.033 0.000 2.585 8 R HA 0.095 4.457 4.340 0.037 0.000 0.275 8 R C -1.824 174.487 176.300 0.018 0.000 1.018 8 R CA -0.918 55.189 56.100 0.011 0.000 1.072 8 R CB -0.096 30.207 30.300 0.005 0.000 0.953 8 R HN 0.244 nan 8.270 nan 0.000 0.419 9 P HA 0.091 nan 4.420 nan 0.000 0.238 9 P C -0.696 176.608 177.300 0.007 0.000 1.794 9 P CA 0.150 63.260 63.100 0.017 0.000 1.088 9 P CB 0.161 31.865 31.700 0.007 0.000 1.923 10 L N 3.117 124.350 121.223 0.017 0.000 2.357 10 L HA 0.542 4.904 4.340 0.037 0.000 0.273 10 L C 0.846 177.729 176.870 0.020 0.000 1.080 10 L CA -0.881 53.963 54.840 0.008 0.000 0.803 10 L CB 1.537 43.602 42.059 0.010 0.000 1.174 10 L HN 0.127 nan 8.230 nan 0.000 0.443 11 V N -1.292 118.624 119.914 0.002 0.000 3.078 11 V HA 0.582 4.725 4.120 0.037 0.000 0.311 11 V C -0.226 175.873 176.094 0.008 0.000 1.138 11 V CA -0.643 61.668 62.300 0.018 0.000 1.007 11 V CB 1.796 33.607 31.823 -0.019 0.000 1.045 11 V HN 0.655 nan 8.190 nan 0.000 0.432 12 T N 4.462 119.033 114.554 0.028 0.000 2.845 12 T HA 0.719 5.091 4.350 0.037 0.000 0.288 12 T C -0.060 174.646 174.700 0.011 0.000 0.980 12 T CA -0.001 62.110 62.100 0.018 0.000 1.071 12 T CB 0.604 69.489 68.868 0.028 0.000 0.941 12 T HN 0.934 nan 8.240 nan 0.000 0.487 13 I N -0.168 120.399 120.570 -0.005 0.000 2.892 13 I HA 0.775 4.967 4.170 0.037 0.000 0.306 13 I C -0.828 175.282 176.117 -0.011 0.000 1.078 13 I CA -1.265 60.028 61.300 -0.012 0.000 1.032 13 I CB 2.386 40.367 38.000 -0.032 0.000 1.229 13 I HN 0.387 nan 8.210 nan 0.000 0.435 14 K N 5.289 125.683 120.400 -0.010 0.000 2.426 14 K HA 0.717 5.059 4.320 0.037 0.000 0.254 14 K C -1.922 174.665 176.600 -0.022 0.000 0.936 14 K CA -0.698 55.581 56.287 -0.014 0.000 0.801 14 K CB 2.416 34.913 32.500 -0.005 0.000 1.139 14 K HN 0.853 nan 8.250 nan 0.000 0.424 15 I N 2.317 122.867 120.570 -0.033 0.000 2.722 15 I HA 0.355 4.547 4.170 0.037 0.000 0.292 15 I C 0.239 176.323 176.117 -0.055 0.000 1.267 15 I CA 0.048 61.321 61.300 -0.046 0.000 1.036 15 I CB 1.909 39.872 38.000 -0.062 0.000 1.281 15 I HN 0.878 nan 8.210 nan 0.000 0.423 16 G N 4.579 113.346 108.800 -0.055 0.000 2.283 16 G HA2 -0.134 3.848 3.960 0.037 0.000 0.280 16 G HA3 -0.134 3.848 3.960 0.037 0.000 0.280 16 G C 1.082 175.958 174.900 -0.040 0.000 1.029 16 G CA 0.661 45.725 45.100 -0.059 0.000 0.840 16 G HN 2.186 nan 8.290 nan 0.000 0.505 17 G N -2.137 106.646 108.800 -0.028 0.000 2.189 17 G HA2 -0.265 3.717 3.960 0.037 0.000 0.267 17 G HA3 -0.265 3.717 3.960 0.037 0.000 0.267 17 G C 0.276 175.163 174.900 -0.020 0.000 0.975 17 G CA 1.353 46.441 45.100 -0.020 0.000 0.644 17 G HN 1.198 nan 8.290 nan 0.000 0.537 18 Q N -0.625 119.159 119.800 -0.028 0.000 2.266 18 Q HA 0.752 5.114 4.340 0.037 0.000 0.261 18 Q C 0.124 176.109 176.000 -0.024 0.000 0.985 18 Q CA -0.776 55.011 55.803 -0.027 0.000 0.873 18 Q CB 1.813 30.529 28.738 -0.036 0.000 1.306 18 Q HN 0.330 nan 8.270 nan 0.000 0.447 19 L N 1.839 123.051 121.223 -0.018 0.000 2.295 19 L HA 0.581 4.943 4.340 0.037 0.000 0.285 19 L C -0.266 176.594 176.870 -0.017 0.000 1.035 19 L CA -0.455 54.376 54.840 -0.014 0.000 0.806 19 L CB 0.908 42.963 42.059 -0.007 0.000 1.214 19 L HN 0.473 nan 8.230 nan 0.000 0.426 20 K N 1.987 122.376 120.400 -0.018 0.000 2.495 20 K HA 0.516 4.858 4.320 0.037 0.000 0.268 20 K C -1.247 175.343 176.600 -0.017 0.000 1.008 20 K CA -0.971 55.304 56.287 -0.021 0.000 0.882 20 K CB 2.692 35.173 32.500 -0.032 0.000 1.443 20 K HN 0.452 nan 8.250 nan 0.000 0.447 21 E N 0.411 120.600 120.200 -0.017 0.000 2.202 21 E HA 0.645 5.018 4.350 0.037 0.000 0.272 21 E C -1.247 175.338 176.600 -0.025 0.000 0.951 21 E CA -0.811 55.580 56.400 -0.015 0.000 0.813 21 E CB 2.090 31.785 29.700 -0.008 0.000 1.151 21 E HN 0.587 nan 8.360 nan 0.000 0.398 22 A N 2.105 124.907 122.820 -0.030 0.000 2.572 22 A HA 0.509 4.851 4.320 0.037 0.000 0.295 22 A C -1.681 175.876 177.584 -0.045 0.000 1.072 22 A CA -0.706 51.306 52.037 -0.042 0.000 0.691 22 A CB 1.260 20.227 19.000 -0.056 0.000 1.291 22 A HN 0.437 nan 8.150 nan 0.000 0.404 23 L N 1.587 122.780 121.223 -0.049 0.000 2.275 23 L HA 0.540 4.902 4.340 0.037 0.000 0.288 23 L C -0.668 176.159 176.870 -0.071 0.000 1.046 23 L CA -0.258 54.552 54.840 -0.050 0.000 0.805 23 L CB 0.633 42.666 42.059 -0.044 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 5.163 126.339 121.223 -0.079 0.000 2.456 24 L HA 0.223 4.585 4.340 0.037 0.000 0.277 24 L C -0.326 176.492 176.870 -0.087 0.000 1.124 24 L CA 0.087 54.862 54.840 -0.109 0.000 0.880 24 L CB 0.194 42.180 42.059 -0.122 0.000 1.192 24 L HN 0.606 nan 8.230 nan 0.000 0.463 25 D N 2.110 122.455 120.400 -0.092 0.000 2.446 25 D HA 0.092 4.754 4.640 0.037 0.000 0.251 25 D C 1.236 177.487 176.300 -0.082 0.000 1.137 25 D CA -0.377 53.576 54.000 -0.079 0.000 0.890 25 D CB 1.372 42.129 40.800 -0.071 0.000 1.071 25 D HN 0.582 nan 8.370 nan 0.000 0.528 26 T N -0.241 114.266 114.554 -0.079 0.000 2.977 26 T HA -0.026 4.346 4.350 0.037 0.000 0.271 26 T C 1.696 176.356 174.700 -0.067 0.000 1.105 26 T CA 0.807 62.861 62.100 -0.076 0.000 1.116 26 T CB 0.012 68.839 68.868 -0.068 0.000 0.878 26 T HN 0.299 nan 8.240 nan 0.000 0.509 27 G N 0.581 109.342 108.800 -0.064 0.000 2.985 27 G HA2 0.503 4.485 3.960 0.037 0.000 0.209 27 G HA3 0.503 4.485 3.960 0.037 0.000 0.209 27 G C 0.403 175.272 174.900 -0.050 0.000 1.165 27 G CA 0.029 45.096 45.100 -0.056 0.000 0.776 27 G HN 0.830 nan 8.290 nan 0.000 0.541 28 A N 0.295 123.082 122.820 -0.055 0.000 2.288 28 A HA 0.554 4.896 4.320 0.037 0.000 0.320 28 A C 0.575 178.131 177.584 -0.046 0.000 1.217 28 A CA -0.515 51.493 52.037 -0.048 0.000 0.840 28 A CB 1.000 19.968 19.000 -0.053 0.000 1.179 28 A HN 0.033 nan 8.150 nan 0.000 0.504 29 D N 0.814 121.195 120.400 -0.031 0.000 2.149 29 D HA -0.025 4.637 4.640 0.037 0.000 0.201 29 D C -0.035 176.247 176.300 -0.030 0.000 0.972 29 D CA 1.405 55.389 54.000 -0.026 0.000 0.835 29 D CB 0.263 41.059 40.800 -0.007 0.000 0.966 29 D HN 0.624 nan 8.370 nan 0.000 0.476 30 D N -0.302 120.083 120.400 -0.024 0.000 2.392 30 D HA 0.261 4.923 4.640 0.037 0.000 0.246 30 D C -0.243 176.038 176.300 -0.032 0.000 1.013 30 D CA -0.295 53.693 54.000 -0.021 0.000 0.993 30 D CB 1.496 42.294 40.800 -0.002 0.000 1.219 30 D HN -0.266 nan 8.370 nan 0.000 0.538 31 T N 0.529 115.066 114.554 -0.028 0.000 2.767 31 T HA 0.461 4.833 4.350 0.037 0.000 0.288 31 T C -0.229 174.457 174.700 -0.024 0.000 0.963 31 T CA -0.483 61.595 62.100 -0.037 0.000 1.019 31 T CB 0.909 69.752 68.868 -0.041 0.000 0.923 31 T HN 0.051 nan 8.240 nan 0.000 0.468 32 V N 5.402 125.296 119.914 -0.032 0.000 2.525 32 V HA 0.512 4.655 4.120 0.037 0.000 0.299 32 V C -0.489 175.582 176.094 -0.039 0.000 1.034 32 V CA -0.864 61.419 62.300 -0.028 0.000 0.863 32 V CB 1.539 33.345 31.823 -0.028 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 3.535 124.733 121.223 -0.042 0.000 2.342 33 L HA 0.599 4.961 4.340 0.037 0.000 0.271 33 L C 0.604 177.442 176.870 -0.053 0.000 1.008 33 L CA -0.800 54.009 54.840 -0.052 0.000 0.818 33 L CB 2.072 44.091 42.059 -0.067 0.000 1.296 33 L HN 0.835 nan 8.230 nan 0.000 0.427 34 E N 0.647 120.816 120.200 -0.051 0.000 2.458 34 E HA -0.056 4.316 4.350 0.037 0.000 0.264 34 E C -0.401 176.163 176.600 -0.059 0.000 1.097 34 E CA -0.595 55.776 56.400 -0.048 0.000 0.973 34 E CB 0.587 30.263 29.700 -0.041 0.000 0.963 34 E HN 0.436 nan 8.360 nan 0.000 0.451 35 E N 2.231 122.397 120.200 -0.056 0.000 2.608 35 E HA 0.001 4.373 4.350 0.037 0.000 0.259 35 E C -0.381 176.177 176.600 -0.070 0.000 0.951 35 E CA 0.800 57.160 56.400 -0.067 0.000 0.945 35 E CB 0.184 29.850 29.700 -0.057 0.000 0.916 35 E HN 0.560 nan 8.360 nan 0.000 0.477 36 M N 1.280 120.826 119.600 -0.090 0.000 2.833 36 M HA 0.364 4.866 4.480 0.037 0.000 0.270 36 M C -1.014 175.220 176.300 -0.109 0.000 1.209 36 M CA -0.948 54.298 55.300 -0.090 0.000 0.826 36 M CB 1.586 34.125 32.600 -0.101 0.000 1.657 36 M HN 0.210 nan 8.290 nan 0.000 0.492 37 S N 1.434 117.079 115.700 -0.092 0.000 2.439 37 S HA 0.697 5.189 4.470 0.037 0.000 0.282 37 S C -1.033 173.491 174.600 -0.127 0.000 1.170 37 S CA -0.562 57.588 58.200 -0.082 0.000 1.054 37 S CB -0.181 62.993 63.200 -0.043 0.000 0.956 37 S HN 0.579 nan 8.310 nan 0.000 0.490 38 L N 6.373 127.490 121.223 -0.177 0.000 2.370 38 L HA 0.646 5.008 4.340 0.037 0.000 0.266 38 L C -1.977 174.866 176.870 -0.044 0.000 1.002 38 L CA -1.938 52.751 54.840 -0.251 0.000 0.818 38 L CB 2.439 44.058 42.059 -0.733 0.000 1.325 38 L HN 0.553 nan 8.230 nan 0.000 0.418 39 P HA 0.605 nan 4.420 nan 0.000 0.281 39 P C -0.246 177.201 177.300 0.244 0.000 1.264 39 P CA -0.001 63.174 63.100 0.124 0.000 0.824 39 P CB 1.906 33.648 31.700 0.070 0.000 1.092 40 G N 0.064 109.008 108.800 0.240 0.000 2.655 40 G HA2 -0.116 3.866 3.960 0.037 0.000 0.680 40 G HA3 -0.116 3.866 3.960 0.037 0.000 0.680 40 G C -0.743 174.314 174.900 0.261 0.000 1.302 40 G CA -0.539 44.701 45.100 0.234 0.000 0.872 40 G HN 0.854 nan 8.290 nan 0.000 0.540 41 R N -0.268 120.298 120.500 0.110 0.000 2.637 41 R HA 0.639 5.001 4.340 0.037 0.000 0.269 41 R C 0.241 176.476 176.300 -0.108 0.000 1.089 41 R CA -0.055 56.009 56.100 -0.059 0.000 1.177 41 R CB 0.461 30.691 30.300 -0.115 0.000 1.091 41 R HN 1.048 nan 8.270 nan 0.000 0.540 42 W N 0.916 122.012 121.300 -0.340 0.000 3.074 42 W HA 0.438 5.120 4.660 0.036 0.000 0.332 42 W C -1.750 174.607 176.519 -0.269 0.000 1.253 42 W CA -1.041 55.996 57.345 -0.512 0.000 1.180 42 W CB 0.612 29.462 29.460 -1.016 0.000 1.445 42 W HN 0.391 nan 8.180 nan 0.000 0.573 43 K N 1.399 121.841 120.400 0.071 0.000 2.259 43 K HA 0.487 4.829 4.320 0.037 0.000 0.252 43 K C -2.612 174.140 176.600 0.254 0.000 0.936 43 K CA -1.744 54.558 56.287 0.025 0.000 0.810 43 K CB 2.507 35.003 32.500 -0.006 0.000 1.143 43 K HN -0.105 nan 8.250 nan 0.000 0.427 44 P HA 0.128 nan 4.420 nan 0.000 0.276 44 P C -1.156 176.222 177.300 0.130 0.000 1.230 44 P CA -0.198 63.064 63.100 0.269 0.000 0.776 44 P CB 0.727 32.548 31.700 0.203 0.000 0.888 45 K N 2.496 122.960 120.400 0.107 0.000 2.533 45 K HA 0.683 5.025 4.320 0.037 0.000 0.272 45 K C -1.586 175.045 176.600 0.051 0.000 0.985 45 K CA -0.979 55.346 56.287 0.063 0.000 0.876 45 K CB 1.860 34.396 32.500 0.060 0.000 1.452 45 K HN 0.337 nan 8.250 nan 0.000 0.439 46 M N 4.618 124.239 119.600 0.035 0.000 2.259 46 M HA 0.492 4.995 4.480 0.037 0.000 0.304 46 M C -1.224 175.110 176.300 0.058 0.000 1.019 46 M CA -0.649 54.676 55.300 0.041 0.000 0.922 46 M CB 1.267 33.868 32.600 0.002 0.000 1.600 46 M HN 0.563 nan 8.290 nan 0.000 0.433 47 I N 0.924 121.563 120.570 0.115 0.000 2.785 47 I HA 1.041 5.233 4.170 0.037 0.000 0.302 47 I C -0.296 176.016 176.117 0.325 0.000 1.069 47 I CA -0.882 60.508 61.300 0.150 0.000 1.045 47 I CB 2.137 40.187 38.000 0.083 0.000 1.236 47 I HN 0.668 nan 8.210 nan 0.000 0.429 48 G N 1.278 110.309 108.800 0.386 0.000 2.568 48 G HA2 0.847 4.829 3.960 0.037 0.000 0.313 48 G HA3 0.847 4.829 3.960 0.037 0.000 0.313 48 G C -0.745 174.147 174.900 -0.013 0.000 1.227 48 G CA -0.595 44.725 45.100 0.366 0.000 0.979 48 G HN 1.156 nan 8.290 nan 0.000 0.486 49 G N -1.350 107.292 108.800 -0.263 0.000 2.570 49 G HA2 0.450 4.432 3.960 0.037 0.000 0.310 49 G HA3 0.450 4.432 3.960 0.037 0.000 0.310 49 G C -1.100 173.636 174.900 -0.272 0.000 1.266 49 G CA -0.921 44.061 45.100 -0.196 0.000 0.825 49 G HN 0.665 nan 8.290 nan 0.000 0.483 50 I N 1.373 121.818 120.570 -0.209 0.000 2.588 50 I HA 0.359 4.551 4.170 0.037 0.000 0.283 50 I C 1.505 177.460 176.117 -0.271 0.000 1.119 50 I CA 1.905 63.084 61.300 -0.203 0.000 1.419 50 I CB 1.073 38.984 38.000 -0.149 0.000 1.394 50 I HN 1.263 nan 8.210 nan 0.000 0.562 51 G N 3.634 112.278 108.800 -0.261 0.000 2.284 51 G HA2 -0.056 3.926 3.960 0.037 0.000 0.216 51 G HA3 -0.056 3.926 3.960 0.037 0.000 0.216 51 G C 0.456 175.170 174.900 -0.310 0.000 1.009 51 G CA -0.189 44.752 45.100 -0.266 0.000 0.625 51 G HN 1.427 nan 8.290 nan 0.000 0.501 52 G N -0.962 107.522 108.800 -0.526 0.000 2.217 52 G HA2 0.458 4.440 3.960 0.037 0.000 0.173 52 G HA3 0.458 4.440 3.960 0.037 0.000 0.173 52 G C -0.717 173.375 174.900 -1.346 0.000 1.324 52 G CA 0.031 44.625 45.100 -0.843 0.000 1.225 52 G HN 1.162 nan 8.290 nan 0.000 0.494 53 F N 0.892 120.821 119.950 -0.035 0.000 2.603 53 F HA 0.861 5.401 4.527 0.021 0.000 0.317 53 F C 0.578 176.360 175.800 -0.030 0.000 1.066 53 F CA -0.698 57.283 58.000 -0.031 0.000 0.941 53 F CB 2.098 41.086 39.000 -0.019 0.000 1.291 53 F HN 0.687 nan 8.300 nan 0.000 0.472 54 I N -0.875 119.779 120.570 0.139 0.000 2.865 54 I HA 0.551 4.743 4.170 0.037 0.000 0.302 54 I C -1.287 174.874 176.117 0.073 0.000 1.140 54 I CA -1.076 60.264 61.300 0.066 0.000 1.021 54 I CB 2.347 40.352 38.000 0.008 0.000 1.233 54 I HN 0.529 nan 8.210 nan 0.000 0.427 55 K N 4.451 124.879 120.400 0.047 0.000 2.172 55 K HA 0.694 5.036 4.320 0.037 0.000 0.276 55 K C -0.886 175.722 176.600 0.013 0.000 1.013 55 K CA -0.467 55.843 56.287 0.039 0.000 0.913 55 K CB 1.667 34.189 32.500 0.037 0.000 1.055 55 K HN 0.717 nan 8.250 nan 0.000 0.461 56 V N 0.602 120.525 119.914 0.015 0.000 3.167 56 V HA 0.628 4.770 4.120 0.037 0.000 0.310 56 V C -1.089 174.990 176.094 -0.025 0.000 1.207 56 V CA -1.283 61.008 62.300 -0.015 0.000 1.059 56 V CB 1.764 33.591 31.823 0.007 0.000 1.079 56 V HN 0.808 nan 8.190 nan 0.000 0.446 57 R N 1.391 121.834 120.500 -0.094 0.000 2.294 57 R HA 0.482 4.844 4.340 0.037 0.000 0.319 57 R C -0.731 175.593 176.300 0.040 0.000 0.984 57 R CA -0.448 55.560 56.100 -0.153 0.000 0.861 57 R CB 1.814 31.696 30.300 -0.697 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.466 123.324 119.800 0.098 0.000 2.360 58 Q HA 0.194 4.556 4.340 0.037 0.000 0.254 58 Q C -1.417 174.623 176.000 0.067 0.000 0.975 58 Q CA -0.423 55.446 55.803 0.110 0.000 0.912 58 Q CB 0.651 29.443 28.738 0.090 0.000 1.212 58 Q HN 0.485 nan 8.270 nan 0.000 0.452 59 Y N 2.412 122.774 120.300 0.103 0.000 2.341 59 Y HA 0.322 4.893 4.550 0.035 0.000 0.337 59 Y C 0.011 175.951 175.900 0.066 0.000 1.014 59 Y CA -0.652 57.511 58.100 0.105 0.000 1.111 59 Y CB 1.368 39.873 38.460 0.076 0.000 1.194 59 Y HN 0.565 nan 8.280 nan 0.000 0.462 60 D N 2.352 122.867 120.400 0.192 0.000 2.326 60 D HA 0.163 4.825 4.640 0.037 0.000 0.248 60 D C -0.350 176.017 176.300 0.111 0.000 1.001 60 D CA -0.329 53.744 54.000 0.121 0.000 0.961 60 D CB 1.277 42.124 40.800 0.077 0.000 1.183 60 D HN 0.494 nan 8.370 nan 0.000 0.502 61 Q N -0.111 119.736 119.800 0.077 0.000 2.453 61 Q HA -0.174 4.188 4.340 0.037 0.000 0.294 61 Q C -0.368 175.669 176.000 0.062 0.000 1.295 61 Q CA 0.686 56.526 55.803 0.062 0.000 0.853 61 Q CB -1.517 27.256 28.738 0.057 0.000 1.193 61 Q HN 0.422 nan 8.270 nan 0.000 0.461 62 I N 1.128 121.734 120.570 0.060 0.000 2.365 62 I HA 0.238 4.430 4.170 0.037 0.000 0.291 62 I C 0.733 176.861 176.117 0.018 0.000 1.004 62 I CA -1.098 60.225 61.300 0.038 0.000 1.311 62 I CB 1.035 39.049 38.000 0.025 0.000 1.401 62 I HN 0.205 nan 8.210 nan 0.000 0.491 63 L N 8.463 129.692 121.223 0.010 0.000 2.305 63 L HA 0.531 4.893 4.340 0.037 0.000 0.281 63 L C -0.580 176.286 176.870 -0.007 0.000 1.085 63 L CA 0.287 55.131 54.840 0.006 0.000 0.813 63 L CB 0.747 42.811 42.059 0.009 0.000 1.157 63 L HN 0.542 nan 8.230 nan 0.000 0.436 64 I N 3.775 124.341 120.570 -0.006 0.000 2.569 64 I HA 0.397 4.589 4.170 0.037 0.000 0.290 64 I C -1.051 175.064 176.117 -0.003 0.000 1.088 64 I CA -0.424 60.867 61.300 -0.015 0.000 1.047 64 I CB 1.806 39.789 38.000 -0.028 0.000 1.237 64 I HN 0.688 nan 8.210 nan 0.000 0.421 65 E N 7.721 127.921 120.200 0.000 0.000 2.109 65 E HA 0.458 4.830 4.350 0.037 0.000 0.278 65 E C -1.074 175.538 176.600 0.019 0.000 0.954 65 E CA -0.380 56.032 56.400 0.020 0.000 0.779 65 E CB 1.721 31.432 29.700 0.019 0.000 1.093 65 E HN 0.446 nan 8.360 nan 0.000 0.401 66 I N 2.783 123.371 120.570 0.030 0.000 2.328 66 I HA 0.109 4.301 4.170 0.037 0.000 0.287 66 I C 0.246 176.410 176.117 0.077 0.000 1.012 66 I CA -0.732 60.559 61.300 -0.015 0.000 1.195 66 I CB 1.305 39.231 38.000 -0.123 0.000 1.350 66 I HN 0.746 nan 8.210 nan 0.000 0.464 67 C N 5.794 125.155 119.300 0.101 0.000 4.165 67 C HA -0.210 4.272 4.460 0.037 0.000 0.299 67 C C 1.640 176.840 174.990 0.350 0.000 1.445 67 C CA 0.790 59.947 59.018 0.231 0.000 2.029 67 C CB -2.250 25.704 27.740 0.357 0.000 1.288 67 C HN 1.310 nan 8.230 nan 0.000 0.752 68 G N -0.684 108.236 108.800 0.200 0.000 2.253 68 G HA2 -0.242 3.740 3.960 0.037 0.000 0.251 68 G HA3 -0.242 3.740 3.960 0.037 0.000 0.251 68 G C -0.252 174.667 174.900 0.032 0.000 0.998 68 G CA 0.670 45.831 45.100 0.101 0.000 0.621 68 G HN 1.052 nan 8.290 nan 0.000 0.524 69 H N 1.559 120.675 119.070 0.077 0.000 2.620 69 H HA 0.585 5.163 4.556 0.037 0.000 0.313 69 H C 0.566 175.907 175.328 0.022 0.000 1.075 69 H CA 0.022 56.109 56.048 0.065 0.000 1.397 69 H CB 0.851 30.674 29.762 0.101 0.000 1.446 69 H HN 0.294 nan 8.280 nan 0.000 0.493 70 K N 1.955 122.413 120.400 0.096 0.000 2.218 70 K HA 0.701 5.043 4.320 0.037 0.000 0.276 70 K C -0.484 176.149 176.600 0.055 0.000 1.022 70 K CA -0.611 55.709 56.287 0.057 0.000 0.946 70 K CB 1.311 33.831 32.500 0.032 0.000 1.000 70 K HN 0.682 nan 8.250 nan 0.000 0.468 71 A N 3.133 125.971 122.820 0.030 0.000 2.572 71 A HA 0.671 5.013 4.320 0.037 0.000 0.295 71 A C -1.221 176.371 177.584 0.014 0.000 1.072 71 A CA -0.764 51.284 52.037 0.019 0.000 0.691 71 A CB 1.101 20.096 19.000 -0.008 0.000 1.291 71 A HN 0.655 nan 8.150 nan 0.000 0.404 72 I N 0.995 121.576 120.570 0.019 0.000 2.545 72 I HA 0.721 4.913 4.170 0.037 0.000 0.292 72 I C 0.532 176.663 176.117 0.023 0.000 1.040 72 I CA -0.171 61.142 61.300 0.022 0.000 1.068 72 I CB 2.401 40.419 38.000 0.030 0.000 1.251 72 I HN 1.065 nan 8.210 nan 0.000 0.424 73 G N 3.173 111.988 108.800 0.024 0.000 2.348 73 G HA2 0.228 4.210 3.960 0.037 0.000 0.296 73 G HA3 0.228 4.210 3.960 0.037 0.000 0.296 73 G C -1.317 173.607 174.900 0.039 0.000 1.258 73 G CA -0.502 44.616 45.100 0.029 0.000 0.868 73 G HN 0.342 nan 8.290 nan 0.000 0.488 74 T N 0.383 114.961 114.554 0.040 0.000 2.832 74 T HA 0.523 4.895 4.350 0.037 0.000 0.296 74 T C -0.250 174.480 174.700 0.050 0.000 0.968 74 T CA 0.049 62.184 62.100 0.058 0.000 1.107 74 T CB 1.260 70.160 68.868 0.053 0.000 0.916 74 T HN 0.586 nan 8.240 nan 0.000 0.517 75 V N 5.230 125.194 119.914 0.082 0.000 2.531 75 V HA 0.443 4.585 4.120 0.037 0.000 0.301 75 V C -0.266 175.893 176.094 0.108 0.000 1.034 75 V CA -0.882 61.453 62.300 0.057 0.000 0.865 75 V CB 1.667 33.498 31.823 0.012 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.036 126.297 121.223 0.065 0.000 2.309 76 L HA 0.723 5.085 4.340 0.037 0.000 0.282 76 L C -0.674 176.221 176.870 0.042 0.000 1.036 76 L CA -0.840 54.046 54.840 0.077 0.000 0.806 76 L CB 1.839 43.925 42.059 0.044 0.000 1.220 76 L HN 0.329 nan 8.230 nan 0.000 0.429 77 V N 1.707 121.653 119.914 0.053 0.000 2.487 77 V HA 0.937 5.079 4.120 0.037 0.000 0.298 77 V C 0.314 176.383 176.094 -0.043 0.000 1.028 77 V CA -0.256 62.038 62.300 -0.010 0.000 0.860 77 V CB 1.263 33.077 31.823 -0.015 0.000 0.991 77 V HN 1.017 nan 8.190 nan 0.000 0.427 78 G N 4.698 113.469 108.800 -0.049 0.000 2.427 78 G HA2 0.453 4.435 3.960 0.037 0.000 0.306 78 G HA3 0.453 4.435 3.960 0.037 0.000 0.306 78 G C -3.000 171.874 174.900 -0.043 0.000 1.280 78 G CA -0.467 44.603 45.100 -0.051 0.000 0.837 78 G HN 0.396 nan 8.290 nan 0.000 0.482 79 P HA 0.140 nan 4.420 nan 0.000 0.249 79 P C 0.379 177.654 177.300 -0.041 0.000 1.686 79 P CA 0.429 63.509 63.100 -0.033 0.000 0.873 79 P CB -0.417 31.269 31.700 -0.024 0.000 1.828 80 T N 1.780 116.307 114.554 -0.044 0.000 2.907 80 T HA 0.214 4.586 4.350 0.037 0.000 0.298 80 T C -1.158 173.513 174.700 -0.049 0.000 1.017 80 T CA -1.871 60.197 62.100 -0.055 0.000 1.118 80 T CB 0.707 69.544 68.868 -0.051 0.000 0.948 80 T HN 0.046 nan 8.240 nan 0.000 0.531 81 P HA 0.092 nan 4.420 nan 0.000 0.223 81 P C -0.125 177.158 177.300 -0.028 0.000 1.151 81 P CA 0.405 63.484 63.100 -0.036 0.000 0.787 81 P CB 0.235 31.908 31.700 -0.045 0.000 0.788 82 V N 0.155 120.046 119.914 -0.039 0.000 2.971 82 V HA 0.247 4.389 4.120 0.037 0.000 0.309 82 V C -0.305 175.764 176.094 -0.040 0.000 1.130 82 V CA -1.025 61.254 62.300 -0.034 0.000 0.964 82 V CB 2.173 33.976 31.823 -0.033 0.000 1.029 82 V HN -0.119 nan 8.190 nan 0.000 0.427 83 N N 4.126 122.803 118.700 -0.039 0.000 2.475 83 N HA 0.464 5.226 4.740 0.037 0.000 0.267 83 N C -0.526 174.954 175.510 -0.049 0.000 1.169 83 N CA 0.065 53.089 53.050 -0.044 0.000 0.947 83 N CB 1.137 39.598 38.487 -0.043 0.000 1.061 83 N HN 0.768 nan 8.380 nan 0.000 0.466 84 I N -1.017 119.521 120.570 -0.053 0.000 2.545 84 I HA 0.501 4.693 4.170 0.037 0.000 0.292 84 I C -0.838 175.238 176.117 -0.067 0.000 1.040 84 I CA -0.972 60.292 61.300 -0.060 0.000 1.068 84 I CB 1.832 39.797 38.000 -0.058 0.000 1.251 84 I HN 0.052 nan 8.210 nan 0.000 0.424 85 I N 5.127 125.647 120.570 -0.083 0.000 2.307 85 I HA 0.453 4.645 4.170 0.037 0.000 0.289 85 I C 0.933 176.988 176.117 -0.104 0.000 1.021 85 I CA 0.007 61.247 61.300 -0.099 0.000 1.224 85 I CB 0.554 38.475 38.000 -0.131 0.000 1.376 85 I HN 0.887 nan 8.210 nan 0.000 0.470 86 G N 5.592 114.338 108.800 -0.091 0.000 2.557 86 G HA2 0.351 4.333 3.960 0.037 0.000 0.292 86 G HA3 0.351 4.333 3.960 0.037 0.000 0.292 86 G C 0.889 175.721 174.900 -0.114 0.000 1.237 86 G CA -0.526 44.521 45.100 -0.089 0.000 0.978 86 G HN 0.579 nan 8.290 nan 0.000 0.498 87 R N 0.142 120.574 120.500 -0.113 0.000 2.159 87 R HA -0.137 4.225 4.340 0.037 0.000 0.237 87 R C 2.358 178.552 176.300 -0.178 0.000 1.131 87 R CA 1.364 57.371 56.100 -0.156 0.000 0.982 87 R CB -0.138 30.083 30.300 -0.132 0.000 0.868 87 R HN 0.716 nan 8.270 nan 0.000 0.453 88 N N 1.114 119.744 118.700 -0.116 0.000 2.272 88 N HA -0.192 4.570 4.740 0.037 0.000 0.185 88 N C 1.480 176.918 175.510 -0.120 0.000 1.014 88 N CA 1.426 54.419 53.050 -0.095 0.000 0.870 88 N CB -0.161 38.301 38.487 -0.042 0.000 0.975 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.264 120.880 121.223 -0.132 0.000 2.500 89 L HA 0.234 4.596 4.340 0.037 0.000 0.219 89 L C 2.380 179.136 176.870 -0.191 0.000 1.057 89 L CA -0.032 54.728 54.840 -0.133 0.000 0.854 89 L CB -0.089 41.907 42.059 -0.104 0.000 1.078 89 L HN -0.030 nan 8.230 nan 0.000 0.480 90 L N 0.284 121.373 121.223 -0.223 0.000 2.127 90 L HA -0.192 4.170 4.340 0.037 0.000 0.211 90 L C 2.752 179.434 176.870 -0.313 0.000 1.089 90 L CA 1.955 56.638 54.840 -0.261 0.000 0.757 90 L CB -1.011 40.906 42.059 -0.236 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.434 91 T N -3.585 110.699 114.554 -0.450 0.000 2.915 91 T HA -0.199 4.173 4.350 0.037 0.000 0.269 91 T C 1.719 176.179 174.700 -0.400 0.000 1.071 91 T CA 0.872 62.533 62.100 -0.731 0.000 1.132 91 T CB -0.222 67.706 68.868 -1.568 0.000 0.878 91 T HN 0.409 nan 8.240 nan 0.000 0.479 92 Q N 0.952 120.613 119.800 -0.232 0.000 2.230 92 Q HA 0.151 4.513 4.340 0.037 0.000 0.202 92 Q C 2.125 178.121 176.000 -0.007 0.000 0.963 92 Q CA 1.045 56.815 55.803 -0.055 0.000 0.866 92 Q CB -0.370 28.350 28.738 -0.029 0.000 0.931 92 Q HN 0.834 nan 8.270 nan 0.000 0.452 93 I N -3.704 116.825 120.570 -0.068 0.000 3.855 93 I HA 0.401 4.593 4.170 0.037 0.000 0.327 93 I C 0.620 176.750 176.117 0.021 0.000 1.359 93 I CA 0.098 61.384 61.300 -0.023 0.000 1.142 93 I CB -0.241 37.645 38.000 -0.190 0.000 1.041 93 I HN 0.069 nan 8.210 nan 0.000 0.403 94 G N 2.451 111.259 108.800 0.013 0.000 2.323 94 G HA2 -0.330 3.652 3.960 0.037 0.000 0.292 94 G HA3 -0.330 3.652 3.960 0.037 0.000 0.292 94 G C -0.061 174.870 174.900 0.051 0.000 1.040 94 G CA 0.509 45.644 45.100 0.058 0.000 0.942 94 G HN 0.517 nan 8.290 nan 0.000 0.506 95 M N 1.665 121.247 119.600 -0.030 0.000 2.217 95 M HA 0.585 5.087 4.480 0.037 0.000 0.354 95 M C 0.861 177.157 176.300 -0.006 0.000 1.225 95 M CA 0.551 55.850 55.300 -0.003 0.000 1.137 95 M CB 0.873 33.405 32.600 -0.114 0.000 1.576 95 M HN 0.736 nan 8.290 nan 0.000 0.461 96 T N 2.859 117.437 114.554 0.040 0.000 2.906 96 T HA 0.708 5.080 4.350 0.037 0.000 0.295 96 T C -1.295 173.432 174.700 0.046 0.000 1.061 96 T CA -1.045 61.078 62.100 0.039 0.000 1.000 96 T CB 1.202 70.103 68.868 0.055 0.000 1.103 96 T HN 0.541 nan 8.240 nan 0.000 0.486 97 L N 2.469 123.724 121.223 0.054 0.000 2.307 97 L HA 0.592 4.954 4.340 0.037 0.000 0.284 97 L C -0.647 176.291 176.870 0.113 0.000 1.023 97 L CA -0.550 54.335 54.840 0.075 0.000 0.810 97 L CB 1.198 43.301 42.059 0.074 0.000 1.231 97 L HN 0.764 nan 8.230 nan 0.000 0.423 98 N N 5.490 124.263 118.700 0.121 0.000 2.352 98 N HA 0.631 5.393 4.740 0.037 0.000 0.291 98 N C -1.193 174.421 175.510 0.173 0.000 1.040 98 N CA -0.197 52.911 53.050 0.096 0.000 0.864 98 N CB 2.480 40.993 38.487 0.044 0.000 1.440 98 N HN 0.501 nan 8.380 nan 0.000 0.483 1002 Q N 0.589 120.313 119.800 -0.127 0.000 2.274 1002 Q HA 0.630 4.992 4.340 0.037 0.000 0.260 1002 Q C -1.380 174.625 176.000 0.009 0.000 0.974 1002 Q CA -0.730 55.048 55.803 -0.040 0.000 0.876 1002 Q CB 1.801 30.533 28.738 -0.010 0.000 1.297 1002 Q HN 0.306 nan 8.270 nan 0.000 0.446 1003 V N 3.408 123.357 119.914 0.058 0.000 2.483 1003 V HA 0.356 4.498 4.120 0.037 0.000 0.297 1003 V C 0.147 176.287 176.094 0.078 0.000 1.027 1003 V CA -0.737 61.613 62.300 0.085 0.000 0.855 1003 V CB 1.328 33.227 31.823 0.127 0.000 0.995 1003 V HN 1.005 nan 8.190 nan 0.000 0.424 1004 T N 2.334 116.949 114.554 0.102 0.000 2.847 1004 T HA 0.635 5.007 4.350 0.037 0.000 0.279 1004 T C 0.331 175.060 174.700 0.048 0.000 0.984 1004 T CA -0.535 61.632 62.100 0.111 0.000 0.988 1004 T CB 1.182 70.211 68.868 0.269 0.000 1.040 1004 T HN 0.367 nan 8.240 nan 0.000 0.528 1005 L N -0.225 120.931 121.223 -0.111 0.000 2.965 1005 L HA 0.341 4.703 4.340 0.037 0.000 0.254 1005 L C 0.832 177.568 176.870 -0.224 0.000 1.220 1005 L CA -0.546 54.193 54.840 -0.169 0.000 1.023 1005 L CB -0.227 41.703 42.059 -0.216 0.000 1.355 1005 L HN 0.747 nan 8.230 nan 0.000 0.545 1006 W N 0.005 121.308 121.300 0.006 0.000 2.519 1006 W HA 0.005 4.688 4.660 0.038 0.000 0.266 1006 W C 1.196 177.717 176.519 0.004 0.000 1.253 1006 W CA 0.197 57.544 57.345 0.005 0.000 1.274 1006 W CB 0.212 29.676 29.460 0.007 0.000 1.114 1006 W HN 0.149 nan 8.180 nan 0.000 0.596 1007 Q N -0.312 119.588 119.800 0.168 0.000 2.458 1007 Q HA 0.354 4.716 4.340 0.037 0.000 0.282 1007 Q C -0.163 175.865 176.000 0.048 0.000 1.106 1007 Q CA -1.128 54.736 55.803 0.100 0.000 0.814 1007 Q CB 1.333 30.132 28.738 0.102 0.000 1.425 1007 Q HN -0.003 nan 8.270 nan 0.000 0.437 1008 R N 1.961 122.479 120.500 0.030 0.000 2.570 1008 R HA 0.110 4.472 4.340 0.037 0.000 0.277 1008 R C -1.841 174.468 176.300 0.014 0.000 1.039 1008 R CA -0.964 55.141 56.100 0.009 0.000 1.065 1008 R CB -0.099 30.204 30.300 0.004 0.000 0.964 1008 R HN 0.237 nan 8.270 nan 0.000 0.428 1009 P HA 0.088 nan 4.420 nan 0.000 0.247 1009 P C -0.782 176.518 177.300 -0.001 0.000 1.756 1009 P CA 0.155 63.261 63.100 0.011 0.000 1.117 1009 P CB 0.168 31.866 31.700 -0.002 0.000 1.869 1010 L N 3.358 124.588 121.223 0.012 0.000 2.334 1010 L HA 0.565 4.927 4.340 0.037 0.000 0.277 1010 L C 0.866 177.745 176.870 0.014 0.000 1.075 1010 L CA -0.965 53.877 54.840 0.002 0.000 0.804 1010 L CB 1.610 43.673 42.059 0.007 0.000 1.174 1010 L HN 0.124 nan 8.230 nan 0.000 0.438 1011 V N -1.174 118.738 119.914 -0.004 0.000 3.102 1011 V HA 0.627 4.769 4.120 0.037 0.000 0.312 1011 V C -0.196 175.901 176.094 0.005 0.000 1.135 1011 V CA -0.628 61.678 62.300 0.011 0.000 1.022 1011 V CB 1.843 33.649 31.823 -0.028 0.000 1.056 1011 V HN 0.659 nan 8.190 nan 0.000 0.436 1012 T N 3.878 118.446 114.554 0.024 0.000 2.837 1012 T HA 0.734 5.106 4.350 0.037 0.000 0.285 1012 T C -0.110 174.596 174.700 0.010 0.000 0.984 1012 T CA -0.056 62.053 62.100 0.016 0.000 1.049 1012 T CB 0.727 69.610 68.868 0.026 0.000 0.947 1012 T HN 0.923 nan 8.240 nan 0.000 0.472 1013 I N -0.155 120.413 120.570 -0.005 0.000 2.892 1013 I HA 0.781 4.973 4.170 0.037 0.000 0.306 1013 I C -0.787 175.325 176.117 -0.009 0.000 1.078 1013 I CA -1.250 60.044 61.300 -0.010 0.000 1.032 1013 I CB 2.313 40.295 38.000 -0.030 0.000 1.229 1013 I HN 0.385 nan 8.210 nan 0.000 0.435 1014 K N 5.387 125.782 120.400 -0.008 0.000 2.426 1014 K HA 0.716 5.058 4.320 0.037 0.000 0.254 1014 K C -1.887 174.701 176.600 -0.021 0.000 0.936 1014 K CA -0.694 55.586 56.287 -0.012 0.000 0.801 1014 K CB 2.287 34.785 32.500 -0.003 0.000 1.139 1014 K HN 0.853 nan 8.250 nan 0.000 0.424 1015 I N 2.427 122.978 120.570 -0.033 0.000 2.722 1015 I HA 0.350 4.542 4.170 0.037 0.000 0.292 1015 I C 0.176 176.258 176.117 -0.057 0.000 1.267 1015 I CA 0.042 61.314 61.300 -0.046 0.000 1.036 1015 I CB 1.892 39.856 38.000 -0.060 0.000 1.281 1015 I HN 0.878 nan 8.210 nan 0.000 0.423 1016 G N 4.639 113.403 108.800 -0.060 0.000 2.283 1016 G HA2 -0.128 3.854 3.960 0.037 0.000 0.280 1016 G HA3 -0.128 3.854 3.960 0.037 0.000 0.280 1016 G C 1.070 175.943 174.900 -0.045 0.000 1.029 1016 G CA 0.649 45.710 45.100 -0.066 0.000 0.840 1016 G HN 2.178 nan 8.290 nan 0.000 0.505 1017 G N -2.130 106.651 108.800 -0.031 0.000 2.189 1017 G HA2 -0.263 3.719 3.960 0.037 0.000 0.267 1017 G HA3 -0.263 3.719 3.960 0.037 0.000 0.267 1017 G C 0.275 175.161 174.900 -0.022 0.000 0.975 1017 G CA 1.392 46.479 45.100 -0.022 0.000 0.644 1017 G HN 1.215 nan 8.290 nan 0.000 0.537 1018 Q N -0.668 119.114 119.800 -0.029 0.000 2.301 1018 Q HA 0.752 5.114 4.340 0.037 0.000 0.267 1018 Q C 0.105 176.091 176.000 -0.024 0.000 1.035 1018 Q CA -0.812 54.974 55.803 -0.027 0.000 0.856 1018 Q CB 1.833 30.549 28.738 -0.036 0.000 1.337 1018 Q HN 0.330 nan 8.270 nan 0.000 0.450 1019 L N 1.744 122.956 121.223 -0.018 0.000 2.295 1019 L HA 0.587 4.949 4.340 0.037 0.000 0.285 1019 L C -0.286 176.574 176.870 -0.016 0.000 1.035 1019 L CA -0.463 54.369 54.840 -0.013 0.000 0.806 1019 L CB 0.865 42.920 42.059 -0.006 0.000 1.214 1019 L HN 0.465 nan 8.230 nan 0.000 0.426 1020 K N 1.949 122.339 120.400 -0.017 0.000 2.495 1020 K HA 0.539 4.881 4.320 0.037 0.000 0.268 1020 K C -1.275 175.315 176.600 -0.016 0.000 1.008 1020 K CA -0.949 55.327 56.287 -0.019 0.000 0.882 1020 K CB 2.666 35.148 32.500 -0.029 0.000 1.443 1020 K HN 0.464 nan 8.250 nan 0.000 0.447 1021 E N 0.321 120.512 120.200 -0.016 0.000 2.207 1021 E HA 0.676 5.048 4.350 0.037 0.000 0.270 1021 E C -1.273 175.313 176.600 -0.023 0.000 0.927 1021 E CA -0.926 55.465 56.400 -0.014 0.000 0.799 1021 E CB 2.082 31.777 29.700 -0.007 0.000 1.172 1021 E HN 0.567 nan 8.360 nan 0.000 0.404 1022 A N 1.954 124.757 122.820 -0.029 0.000 2.587 1022 A HA 0.564 4.906 4.320 0.037 0.000 0.293 1022 A C -1.776 175.780 177.584 -0.046 0.000 1.087 1022 A CA -0.701 51.311 52.037 -0.041 0.000 0.692 1022 A CB 1.236 20.204 19.000 -0.054 0.000 1.291 1022 A HN 0.454 nan 8.150 nan 0.000 0.407 1023 L N 1.169 122.362 121.223 -0.050 0.000 2.275 1023 L HA 0.565 4.927 4.340 0.037 0.000 0.288 1023 L C -0.739 176.085 176.870 -0.076 0.000 1.046 1023 L CA -0.296 54.512 54.840 -0.053 0.000 0.805 1023 L CB 0.802 42.835 42.059 -0.043 0.000 1.193 1023 L HN 0.590 nan 8.230 nan 0.000 0.426 1024 L N 5.032 126.202 121.223 -0.088 0.000 2.456 1024 L HA 0.226 4.588 4.340 0.037 0.000 0.277 1024 L C -0.418 176.395 176.870 -0.095 0.000 1.124 1024 L CA 0.081 54.848 54.840 -0.121 0.000 0.880 1024 L CB 0.155 42.129 42.059 -0.142 0.000 1.192 1024 L HN 0.609 nan 8.230 nan 0.000 0.463 1025 D N 2.049 122.391 120.400 -0.097 0.000 2.446 1025 D HA 0.097 4.759 4.640 0.037 0.000 0.251 1025 D C 1.209 177.458 176.300 -0.084 0.000 1.137 1025 D CA -0.406 53.545 54.000 -0.082 0.000 0.890 1025 D CB 1.366 42.122 40.800 -0.073 0.000 1.071 1025 D HN 0.567 nan 8.370 nan 0.000 0.528 1026 T N -0.269 114.237 114.554 -0.080 0.000 3.007 1026 T HA 0.005 4.377 4.350 0.037 0.000 0.270 1026 T C 1.677 176.337 174.700 -0.066 0.000 1.107 1026 T CA 0.712 62.766 62.100 -0.076 0.000 1.118 1026 T CB 0.053 68.881 68.868 -0.067 0.000 0.889 1026 T HN 0.297 nan 8.240 nan 0.000 0.506 1027 G N 0.543 109.304 108.800 -0.064 0.000 2.985 1027 G HA2 0.510 4.492 3.960 0.037 0.000 0.209 1027 G HA3 0.510 4.492 3.960 0.037 0.000 0.209 1027 G C 0.411 175.278 174.900 -0.054 0.000 1.165 1027 G CA 0.022 45.087 45.100 -0.058 0.000 0.776 1027 G HN 0.815 nan 8.290 nan 0.000 0.541 1028 A N 0.308 123.093 122.820 -0.059 0.000 2.288 1028 A HA 0.556 4.898 4.320 0.037 0.000 0.320 1028 A C 0.555 178.109 177.584 -0.049 0.000 1.217 1028 A CA -0.496 51.509 52.037 -0.053 0.000 0.840 1028 A CB 0.990 19.955 19.000 -0.057 0.000 1.179 1028 A HN 0.026 nan 8.150 nan 0.000 0.504 1029 D N 0.760 121.140 120.400 -0.034 0.000 2.183 1029 D HA -0.017 4.645 4.640 0.037 0.000 0.203 1029 D C -0.022 176.261 176.300 -0.030 0.000 0.969 1029 D CA 1.433 55.417 54.000 -0.027 0.000 0.842 1029 D CB 0.262 41.058 40.800 -0.007 0.000 0.957 1029 D HN 0.620 nan 8.370 nan 0.000 0.484 1030 D N -0.453 119.932 120.400 -0.025 0.000 2.392 1030 D HA 0.258 4.920 4.640 0.037 0.000 0.246 1030 D C -0.283 175.999 176.300 -0.031 0.000 1.013 1030 D CA -0.304 53.684 54.000 -0.020 0.000 0.993 1030 D CB 1.510 42.310 40.800 -0.001 0.000 1.219 1030 D HN -0.265 nan 8.370 nan 0.000 0.538 1031 T N 0.556 115.094 114.554 -0.026 0.000 2.767 1031 T HA 0.440 4.812 4.350 0.037 0.000 0.288 1031 T C -0.192 174.497 174.700 -0.019 0.000 0.963 1031 T CA -0.475 61.605 62.100 -0.033 0.000 1.019 1031 T CB 0.831 69.677 68.868 -0.037 0.000 0.923 1031 T HN 0.043 nan 8.240 nan 0.000 0.468 1032 V N 5.641 125.538 119.914 -0.028 0.000 2.443 1032 V HA 0.508 4.650 4.120 0.037 0.000 0.293 1032 V C -0.418 175.657 176.094 -0.031 0.000 1.021 1032 V CA -0.859 61.428 62.300 -0.022 0.000 0.848 1032 V CB 1.357 33.165 31.823 -0.025 0.000 0.998 1032 V HN 0.722 nan 8.190 nan 0.000 0.424 1033 L N 3.471 124.675 121.223 -0.030 0.000 2.333 1033 L HA 0.603 4.965 4.340 0.037 0.000 0.269 1033 L C 0.563 177.408 176.870 -0.041 0.000 1.010 1033 L CA -0.889 53.926 54.840 -0.041 0.000 0.818 1033 L CB 1.975 44.002 42.059 -0.053 0.000 1.306 1033 L HN 0.821 nan 8.230 nan 0.000 0.430 1034 E N 0.330 120.505 120.200 -0.040 0.000 2.492 1034 E HA -0.067 4.305 4.350 0.037 0.000 0.266 1034 E C -0.411 176.160 176.600 -0.048 0.000 1.047 1034 E CA -0.534 55.843 56.400 -0.038 0.000 0.968 1034 E CB 0.455 30.135 29.700 -0.033 0.000 0.960 1034 E HN 0.419 nan 8.360 nan 0.000 0.452 1035 E N 2.297 122.469 120.200 -0.047 0.000 2.608 1035 E HA 0.008 4.380 4.350 0.037 0.000 0.259 1035 E C -0.429 176.134 176.600 -0.061 0.000 0.951 1035 E CA 0.758 57.123 56.400 -0.058 0.000 0.945 1035 E CB 0.209 29.878 29.700 -0.051 0.000 0.916 1035 E HN 0.555 nan 8.360 nan 0.000 0.477 1036 M N 1.266 120.819 119.600 -0.079 0.000 2.773 1036 M HA 0.371 4.874 4.480 0.037 0.000 0.270 1036 M C -0.928 175.312 176.300 -0.101 0.000 1.238 1036 M CA -0.954 54.297 55.300 -0.083 0.000 0.832 1036 M CB 1.632 34.177 32.600 -0.093 0.000 1.672 1036 M HN 0.204 nan 8.290 nan 0.000 0.480 1037 S N 1.365 117.013 115.700 -0.087 0.000 2.416 1037 S HA 0.641 5.133 4.470 0.037 0.000 0.287 1037 S C -1.174 173.348 174.600 -0.130 0.000 1.139 1037 S CA -0.450 57.702 58.200 -0.080 0.000 1.058 1037 S CB -0.020 63.153 63.200 -0.045 0.000 0.967 1037 S HN 0.514 nan 8.310 nan 0.000 0.495 1038 L N 7.143 128.256 121.223 -0.183 0.000 2.381 1038 L HA 0.726 5.088 4.340 0.037 0.000 0.268 1038 L C -2.108 174.706 176.870 -0.093 0.000 0.997 1038 L CA -1.667 52.997 54.840 -0.293 0.000 0.818 1038 L CB 2.074 43.634 42.059 -0.832 0.000 1.310 1038 L HN 0.541 nan 8.230 nan 0.000 0.416 1039 P HA 0.676 nan 4.420 nan 0.000 0.284 1039 P C -0.303 177.119 177.300 0.204 0.000 1.258 1039 P CA -0.098 63.056 63.100 0.089 0.000 0.824 1039 P CB 1.641 33.370 31.700 0.048 0.000 1.038 1040 G N 0.487 109.424 108.800 0.228 0.000 2.566 1040 G HA2 -0.116 3.866 3.960 0.037 0.000 0.599 1040 G HA3 -0.116 3.866 3.960 0.037 0.000 0.599 1040 G C -0.900 174.177 174.900 0.295 0.000 1.292 1040 G CA -0.784 44.462 45.100 0.242 0.000 0.922 1040 G HN 0.800 nan 8.290 nan 0.000 0.514 1041 R N -0.170 120.428 120.500 0.164 0.000 2.531 1041 R HA 0.627 4.989 4.340 0.037 0.000 0.273 1041 R C 0.228 176.524 176.300 -0.006 0.000 1.070 1041 R CA -0.139 55.973 56.100 0.019 0.000 1.112 1041 R CB 0.466 30.730 30.300 -0.060 0.000 1.049 1041 R HN 0.827 nan 8.270 nan 0.000 0.508 1042 W N 1.225 122.351 121.300 -0.290 0.000 3.042 1042 W HA 0.503 5.184 4.660 0.036 0.000 0.342 1042 W C -1.654 174.704 176.519 -0.268 0.000 1.240 1042 W CA -1.031 56.017 57.345 -0.495 0.000 1.166 1042 W CB 0.747 29.618 29.460 -0.982 0.000 1.469 1042 W HN 0.341 nan 8.180 nan 0.000 0.579 1043 K N 1.284 121.723 120.400 0.064 0.000 2.427 1043 K HA 0.428 4.770 4.320 0.037 0.000 0.252 1043 K C -2.653 174.072 176.600 0.210 0.000 0.931 1043 K CA -1.756 54.530 56.287 -0.001 0.000 0.793 1043 K CB 2.851 35.329 32.500 -0.037 0.000 1.211 1043 K HN -0.102 nan 8.250 nan 0.000 0.426 1044 P HA 0.038 nan 4.420 nan 0.000 0.268 1044 P C -1.152 176.216 177.300 0.113 0.000 1.205 1044 P CA 0.065 63.302 63.100 0.228 0.000 0.771 1044 P CB 0.581 32.369 31.700 0.147 0.000 0.858 1045 K N 2.359 122.818 120.400 0.099 0.000 2.597 1045 K HA 0.523 4.865 4.320 0.037 0.000 0.282 1045 K C -1.536 175.097 176.600 0.054 0.000 0.975 1045 K CA -0.669 55.653 56.287 0.060 0.000 0.867 1045 K CB 1.427 33.962 32.500 0.058 0.000 1.465 1045 K HN 0.363 nan 8.250 nan 0.000 0.417 1046 M N 4.530 124.156 119.600 0.043 0.000 2.465 1046 M HA 0.529 5.031 4.480 0.037 0.000 0.316 1046 M C -0.402 175.959 176.300 0.103 0.000 1.121 1046 M CA -1.007 54.330 55.300 0.061 0.000 0.934 1046 M CB 1.721 34.329 32.600 0.013 0.000 1.692 1046 M HN 0.528 nan 8.290 nan 0.000 0.444 1047 I N -1.108 119.565 120.570 0.172 0.000 2.828 1047 I HA 1.009 5.201 4.170 0.037 0.000 0.302 1047 I C -0.365 175.957 176.117 0.343 0.000 1.101 1047 I CA -0.894 60.527 61.300 0.202 0.000 1.031 1047 I CB 2.229 40.282 38.000 0.088 0.000 1.231 1047 I HN 0.683 nan 8.210 nan 0.000 0.427 1048 G N 1.343 110.312 108.800 0.281 0.000 2.454 1048 G HA2 0.799 4.781 3.960 0.037 0.000 0.329 1048 G HA3 0.799 4.781 3.960 0.037 0.000 0.329 1048 G C -0.694 174.025 174.900 -0.302 0.000 1.177 1048 G CA -0.635 44.301 45.100 -0.272 0.000 0.951 1048 G HN 1.121 nan 8.290 nan 0.000 0.485 1049 G N -0.934 107.573 108.800 -0.488 0.000 2.749 1049 G HA2 0.409 4.391 3.960 0.037 0.000 0.300 1049 G HA3 0.409 4.391 3.960 0.037 0.000 0.300 1049 G C 0.678 175.384 174.900 -0.324 0.000 1.352 1049 G CA -0.589 44.330 45.100 -0.302 0.000 0.789 1049 G HN 0.629 nan 8.290 nan 0.000 0.509 1050 I N 0.072 120.506 120.570 -0.226 0.000 2.399 1050 I HA -0.072 4.120 4.170 0.037 0.000 0.254 1050 I C 2.114 178.104 176.117 -0.211 0.000 1.146 1050 I CA 1.907 63.094 61.300 -0.188 0.000 1.412 1050 I CB 0.180 38.101 38.000 -0.131 0.000 1.076 1050 I HN 0.521 nan 8.210 nan 0.000 0.432 1051 G N -0.724 107.910 108.800 -0.276 0.000 3.159 1051 G HA2 0.504 4.487 3.960 0.037 0.000 0.232 1051 G HA3 0.504 4.487 3.960 0.037 0.000 0.232 1051 G C 0.456 175.198 174.900 -0.264 0.000 1.116 1051 G CA 0.462 45.402 45.100 -0.266 0.000 0.767 1051 G HN 0.615 nan 8.290 nan 0.000 0.547 1052 G N -0.546 108.017 108.800 -0.395 0.000 2.295 1052 G HA2 0.245 4.227 3.960 0.037 0.000 0.155 1052 G HA3 0.245 4.227 3.960 0.037 0.000 0.155 1052 G C -1.322 173.078 174.900 -0.833 0.000 1.307 1052 G CA -0.893 43.948 45.100 -0.433 0.000 1.140 1052 G HN 0.224 nan 8.290 nan 0.000 0.470 1053 F N 0.671 120.588 119.950 -0.054 0.000 2.620 1053 F HA 0.853 5.389 4.527 0.016 0.000 0.320 1053 F C 0.543 176.316 175.800 -0.045 0.000 1.069 1053 F CA -0.659 57.313 58.000 -0.046 0.000 0.953 1053 F CB 2.215 41.197 39.000 -0.030 0.000 1.322 1053 F HN 0.668 nan 8.300 nan 0.000 0.479 1054 I N -1.346 119.311 120.570 0.144 0.000 2.865 1054 I HA 0.613 4.805 4.170 0.037 0.000 0.302 1054 I C -1.579 174.584 176.117 0.077 0.000 1.140 1054 I CA -1.136 60.205 61.300 0.068 0.000 1.021 1054 I CB 2.535 40.538 38.000 0.004 0.000 1.233 1054 I HN 0.422 nan 8.210 nan 0.000 0.427 1055 K N 3.612 124.040 120.400 0.048 0.000 2.172 1055 K HA 0.688 5.030 4.320 0.037 0.000 0.276 1055 K C -0.577 176.033 176.600 0.017 0.000 1.013 1055 K CA -0.697 55.615 56.287 0.041 0.000 0.913 1055 K CB 2.176 34.699 32.500 0.037 0.000 1.055 1055 K HN 0.593 nan 8.250 nan 0.000 0.461 1056 V N -0.571 119.356 119.914 0.021 0.000 3.167 1056 V HA 0.579 4.721 4.120 0.037 0.000 0.310 1056 V C -0.929 175.156 176.094 -0.014 0.000 1.207 1056 V CA -1.355 60.940 62.300 -0.008 0.000 1.059 1056 V CB 1.935 33.765 31.823 0.012 0.000 1.079 1056 V HN 0.676 nan 8.190 nan 0.000 0.446 1057 R N 1.349 121.799 120.500 -0.083 0.000 2.294 1057 R HA 0.495 4.857 4.340 0.037 0.000 0.319 1057 R C -0.777 175.525 176.300 0.002 0.000 0.984 1057 R CA -0.450 55.566 56.100 -0.140 0.000 0.861 1057 R CB 1.848 31.759 30.300 -0.647 0.000 1.104 1057 R HN 0.888 nan 8.270 nan 0.000 0.451 1058 Q N 3.405 123.238 119.800 0.054 0.000 2.368 1058 Q HA 0.213 4.575 4.340 0.037 0.000 0.256 1058 Q C -1.457 174.553 176.000 0.017 0.000 0.980 1058 Q CA -0.471 55.374 55.803 0.071 0.000 0.887 1058 Q CB 0.702 29.484 28.738 0.073 0.000 1.221 1058 Q HN 0.493 nan 8.270 nan 0.000 0.458 1059 Y N 2.405 122.768 120.300 0.103 0.000 2.331 1059 Y HA 0.319 4.890 4.550 0.036 0.000 0.338 1059 Y C -0.161 175.778 175.900 0.065 0.000 0.992 1059 Y CA -0.723 57.438 58.100 0.102 0.000 1.121 1059 Y CB 1.376 39.881 38.460 0.075 0.000 1.184 1059 Y HN 0.595 nan 8.280 nan 0.000 0.469 1060 D N 1.769 122.283 120.400 0.190 0.000 2.385 1060 D HA 0.195 4.857 4.640 0.037 0.000 0.254 1060 D C -0.305 176.061 176.300 0.111 0.000 1.053 1060 D CA -0.307 53.766 54.000 0.121 0.000 0.992 1060 D CB 0.859 41.706 40.800 0.079 0.000 1.145 1060 D HN 0.460 nan 8.370 nan 0.000 0.523 1061 Q N -0.242 119.604 119.800 0.077 0.000 2.453 1061 Q HA -0.178 4.184 4.340 0.037 0.000 0.294 1061 Q C -0.458 175.578 176.000 0.060 0.000 1.295 1061 Q CA 0.665 56.505 55.803 0.062 0.000 0.853 1061 Q CB -1.443 27.330 28.738 0.057 0.000 1.193 1061 Q HN 0.412 nan 8.270 nan 0.000 0.461 1062 I N 1.210 121.815 120.570 0.057 0.000 2.365 1062 I HA 0.240 4.433 4.170 0.037 0.000 0.291 1062 I C 0.660 176.786 176.117 0.015 0.000 1.004 1062 I CA -1.002 60.318 61.300 0.033 0.000 1.311 1062 I CB 1.147 39.160 38.000 0.020 0.000 1.401 1062 I HN 0.214 nan 8.210 nan 0.000 0.491 1063 L N 8.614 129.841 121.223 0.007 0.000 2.305 1063 L HA 0.526 4.888 4.340 0.037 0.000 0.281 1063 L C -0.600 176.265 176.870 -0.007 0.000 1.085 1063 L CA 0.402 55.245 54.840 0.005 0.000 0.813 1063 L CB 0.478 42.542 42.059 0.008 0.000 1.157 1063 L HN 0.375 nan 8.230 nan 0.000 0.436 1064 I N 4.279 124.846 120.570 -0.005 0.000 2.647 1064 I HA 0.363 4.555 4.170 0.037 0.000 0.295 1064 I C -0.666 175.452 176.117 0.002 0.000 1.078 1064 I CA -0.669 60.624 61.300 -0.012 0.000 1.048 1064 I CB 2.186 40.171 38.000 -0.025 0.000 1.239 1064 I HN 0.579 nan 8.210 nan 0.000 0.421 1065 E N 6.465 126.668 120.200 0.006 0.000 2.113 1065 E HA 0.489 4.861 4.350 0.037 0.000 0.273 1065 E C -1.004 175.613 176.600 0.028 0.000 0.924 1065 E CA -0.483 55.934 56.400 0.028 0.000 0.764 1065 E CB 2.169 31.884 29.700 0.026 0.000 1.104 1065 E HN 0.395 nan 8.360 nan 0.000 0.406 1066 I N 2.423 123.019 120.570 0.043 0.000 2.328 1066 I HA 0.079 4.271 4.170 0.037 0.000 0.287 1066 I C 0.560 176.733 176.117 0.093 0.000 1.012 1066 I CA -0.633 60.668 61.300 0.002 0.000 1.195 1066 I CB 1.236 39.175 38.000 -0.101 0.000 1.350 1066 I HN 0.750 nan 8.210 nan 0.000 0.464 1067 C N 5.692 125.056 119.300 0.107 0.000 4.165 1067 C HA -0.216 4.266 4.460 0.037 0.000 0.299 1067 C C 1.581 176.772 174.990 0.335 0.000 1.445 1067 C CA 0.759 59.911 59.018 0.223 0.000 2.029 1067 C CB -2.249 25.696 27.740 0.342 0.000 1.288 1067 C HN 1.321 nan 8.230 nan 0.000 0.752 1068 G N -0.805 108.124 108.800 0.216 0.000 2.217 1068 G HA2 -0.214 3.768 3.960 0.037 0.000 0.246 1068 G HA3 -0.214 3.768 3.960 0.037 0.000 0.246 1068 G C -0.291 174.653 174.900 0.073 0.000 0.990 1068 G CA 0.606 45.788 45.100 0.136 0.000 0.627 1068 G HN 1.055 nan 8.290 nan 0.000 0.522 1069 H N 1.328 120.450 119.070 0.086 0.000 2.517 1069 H HA 0.598 5.176 4.556 0.037 0.000 0.317 1069 H C 0.466 175.814 175.328 0.034 0.000 1.080 1069 H CA -0.120 55.973 56.048 0.075 0.000 1.301 1069 H CB 0.951 30.785 29.762 0.120 0.000 1.425 1069 H HN 0.256 nan 8.280 nan 0.000 0.471 1070 K N 1.933 122.392 120.400 0.098 0.000 2.174 1070 K HA 0.710 5.052 4.320 0.037 0.000 0.275 1070 K C -0.515 176.122 176.600 0.062 0.000 1.015 1070 K CA -0.619 55.704 56.287 0.060 0.000 0.933 1070 K CB 1.336 33.855 32.500 0.032 0.000 1.025 1070 K HN 0.671 nan 8.250 nan 0.000 0.463 1071 A N 3.157 125.999 122.820 0.037 0.000 2.572 1071 A HA 0.683 5.025 4.320 0.037 0.000 0.295 1071 A C -1.211 176.384 177.584 0.018 0.000 1.072 1071 A CA -0.773 51.279 52.037 0.025 0.000 0.691 1071 A CB 1.106 20.106 19.000 0.001 0.000 1.291 1071 A HN 0.661 nan 8.150 nan 0.000 0.404 1072 I N 1.061 121.644 120.570 0.023 0.000 2.498 1072 I HA 0.696 4.888 4.170 0.037 0.000 0.290 1072 I C 0.490 176.623 176.117 0.026 0.000 1.032 1072 I CA -0.157 61.158 61.300 0.025 0.000 1.073 1072 I CB 2.316 40.335 38.000 0.032 0.000 1.251 1072 I HN 1.040 nan 8.210 nan 0.000 0.426 1073 G N 3.244 112.059 108.800 0.026 0.000 2.427 1073 G HA2 0.270 4.252 3.960 0.037 0.000 0.306 1073 G HA3 0.270 4.252 3.960 0.037 0.000 0.306 1073 G C -1.302 173.623 174.900 0.041 0.000 1.280 1073 G CA -0.489 44.630 45.100 0.031 0.000 0.837 1073 G HN 0.328 nan 8.290 nan 0.000 0.482 1074 T N 0.300 114.880 114.554 0.044 0.000 2.851 1074 T HA 0.515 4.887 4.350 0.037 0.000 0.298 1074 T C -0.269 174.465 174.700 0.055 0.000 0.977 1074 T CA 0.068 62.205 62.100 0.062 0.000 1.126 1074 T CB 1.272 70.174 68.868 0.056 0.000 0.916 1074 T HN 0.576 nan 8.240 nan 0.000 0.529 1075 V N 5.097 125.065 119.914 0.090 0.000 2.531 1075 V HA 0.423 4.565 4.120 0.037 0.000 0.301 1075 V C -0.283 175.885 176.094 0.124 0.000 1.034 1075 V CA -0.875 61.467 62.300 0.069 0.000 0.865 1075 V CB 1.666 33.504 31.823 0.026 0.000 0.995 1075 V HN 0.713 nan 8.190 nan 0.000 0.424 1076 L N 5.043 126.313 121.223 0.077 0.000 2.325 1076 L HA 0.714 5.076 4.340 0.037 0.000 0.279 1076 L C -0.624 176.282 176.870 0.061 0.000 1.054 1076 L CA -0.805 54.087 54.840 0.087 0.000 0.804 1076 L CB 1.796 43.884 42.059 0.049 0.000 1.200 1076 L HN 0.324 nan 8.230 nan 0.000 0.436 1077 V N 1.836 121.794 119.914 0.075 0.000 2.487 1077 V HA 0.927 5.069 4.120 0.037 0.000 0.298 1077 V C 0.307 176.384 176.094 -0.028 0.000 1.028 1077 V CA -0.215 62.095 62.300 0.017 0.000 0.860 1077 V CB 1.307 33.153 31.823 0.038 0.000 0.991 1077 V HN 1.015 nan 8.190 nan 0.000 0.427 1078 G N 4.891 113.669 108.800 -0.037 0.000 2.427 1078 G HA2 0.438 4.420 3.960 0.037 0.000 0.306 1078 G HA3 0.438 4.420 3.960 0.037 0.000 0.306 1078 G C -2.998 171.880 174.900 -0.037 0.000 1.280 1078 G CA -0.466 44.608 45.100 -0.044 0.000 0.837 1078 G HN 0.387 nan 8.290 nan 0.000 0.482 1079 P HA 0.141 nan 4.420 nan 0.000 0.262 1079 P C 0.323 177.602 177.300 -0.034 0.000 1.647 1079 P CA 0.471 63.554 63.100 -0.028 0.000 0.865 1079 P CB -0.419 31.268 31.700 -0.022 0.000 1.834 1080 T N 1.766 116.298 114.554 -0.036 0.000 2.897 1080 T HA 0.238 4.610 4.350 0.037 0.000 0.294 1080 T C -1.159 173.522 174.700 -0.032 0.000 1.004 1080 T CA -1.970 60.103 62.100 -0.044 0.000 1.106 1080 T CB 0.788 69.631 68.868 -0.042 0.000 0.949 1080 T HN 0.049 nan 8.240 nan 0.000 0.520 1081 P HA 0.100 nan 4.420 nan 0.000 0.225 1081 P C -0.121 177.175 177.300 -0.005 0.000 1.156 1081 P CA 0.388 63.485 63.100 -0.004 0.000 0.787 1081 P CB 0.271 31.980 31.700 0.014 0.000 0.802 1082 V N 0.257 120.159 119.914 -0.019 0.000 3.012 1082 V HA 0.240 4.382 4.120 0.037 0.000 0.307 1082 V C -0.338 175.739 176.094 -0.030 0.000 1.166 1082 V CA -1.020 61.268 62.300 -0.020 0.000 0.974 1082 V CB 2.155 33.968 31.823 -0.017 0.000 1.040 1082 V HN -0.111 nan 8.190 nan 0.000 0.428 1083 N N 4.131 122.813 118.700 -0.030 0.000 2.475 1083 N HA 0.444 5.206 4.740 0.037 0.000 0.267 1083 N C -0.510 174.975 175.510 -0.043 0.000 1.169 1083 N CA 0.096 53.124 53.050 -0.037 0.000 0.947 1083 N CB 1.077 39.542 38.487 -0.038 0.000 1.061 1083 N HN 0.768 nan 8.380 nan 0.000 0.466 1084 I N -0.980 119.562 120.570 -0.048 0.000 2.545 1084 I HA 0.503 4.696 4.170 0.037 0.000 0.292 1084 I C -0.860 175.218 176.117 -0.065 0.000 1.040 1084 I CA -0.958 60.308 61.300 -0.056 0.000 1.068 1084 I CB 1.799 39.766 38.000 -0.055 0.000 1.251 1084 I HN 0.060 nan 8.210 nan 0.000 0.424 1085 I N 5.230 125.751 120.570 -0.082 0.000 2.307 1085 I HA 0.476 4.668 4.170 0.037 0.000 0.289 1085 I C 0.902 176.956 176.117 -0.104 0.000 1.021 1085 I CA 0.027 61.268 61.300 -0.098 0.000 1.224 1085 I CB 0.672 38.593 38.000 -0.131 0.000 1.376 1085 I HN 0.897 nan 8.210 nan 0.000 0.470 1086 G N 5.579 114.325 108.800 -0.091 0.000 2.535 1086 G HA2 0.375 4.357 3.960 0.037 0.000 0.303 1086 G HA3 0.375 4.357 3.960 0.037 0.000 0.303 1086 G C 0.875 175.706 174.900 -0.115 0.000 1.237 1086 G CA -0.532 44.514 45.100 -0.091 0.000 0.986 1086 G HN 0.579 nan 8.290 nan 0.000 0.494 1087 R N 0.133 120.564 120.500 -0.114 0.000 2.159 1087 R HA -0.143 4.219 4.340 0.037 0.000 0.237 1087 R C 2.370 178.562 176.300 -0.180 0.000 1.131 1087 R CA 1.439 57.446 56.100 -0.155 0.000 0.982 1087 R CB -0.156 30.068 30.300 -0.127 0.000 0.868 1087 R HN 0.714 nan 8.270 nan 0.000 0.453 1088 N N 1.125 119.755 118.700 -0.117 0.000 2.205 1088 N HA -0.193 4.569 4.740 0.037 0.000 0.186 1088 N C 1.516 176.953 175.510 -0.122 0.000 1.015 1088 N CA 1.441 54.432 53.050 -0.097 0.000 0.862 1088 N CB -0.196 38.267 38.487 -0.041 0.000 0.986 1088 N HN 0.307 nan 8.380 nan 0.000 0.429 1089 L N -0.224 120.921 121.223 -0.130 0.000 2.425 1089 L HA 0.228 4.590 4.340 0.037 0.000 0.215 1089 L C 2.402 179.159 176.870 -0.187 0.000 1.065 1089 L CA -0.018 54.744 54.840 -0.130 0.000 0.842 1089 L CB -0.094 41.905 42.059 -0.101 0.000 1.033 1089 L HN -0.019 nan 8.230 nan 0.000 0.474 1090 L N 0.199 121.289 121.223 -0.222 0.000 2.127 1090 L HA -0.193 4.169 4.340 0.037 0.000 0.211 1090 L C 2.748 179.432 176.870 -0.311 0.000 1.089 1090 L CA 1.934 56.618 54.840 -0.260 0.000 0.757 1090 L CB -0.988 40.928 42.059 -0.239 0.000 0.899 1090 L HN 0.446 nan 8.230 nan 0.000 0.434 1091 T N -3.598 110.687 114.554 -0.449 0.000 2.915 1091 T HA -0.206 4.166 4.350 0.037 0.000 0.269 1091 T C 1.718 176.172 174.700 -0.411 0.000 1.071 1091 T CA 0.881 62.537 62.100 -0.739 0.000 1.132 1091 T CB -0.229 67.694 68.868 -1.574 0.000 0.878 1091 T HN 0.403 nan 8.240 nan 0.000 0.479 1092 Q N 0.887 120.547 119.800 -0.234 0.000 2.297 1092 Q HA 0.164 4.526 4.340 0.037 0.000 0.204 1092 Q C 2.070 178.076 176.000 0.009 0.000 0.962 1092 Q CA 0.958 56.731 55.803 -0.050 0.000 0.879 1092 Q CB -0.329 28.395 28.738 -0.023 0.000 0.947 1092 Q HN 0.838 nan 8.270 nan 0.000 0.462 1093 I N -4.057 116.487 120.570 -0.043 0.000 3.891 1093 I HA 0.417 4.609 4.170 0.037 0.000 0.331 1093 I C 0.620 176.766 176.117 0.049 0.000 1.406 1093 I CA 0.026 61.337 61.300 0.018 0.000 1.139 1093 I CB -0.098 37.833 38.000 -0.115 0.000 1.056 1093 I HN 0.049 nan 8.210 nan 0.000 0.399 1094 G N 2.115 110.932 108.800 0.029 0.000 2.323 1094 G HA2 -0.216 3.766 3.960 0.037 0.000 0.292 1094 G HA3 -0.216 3.766 3.960 0.037 0.000 0.292 1094 G C 0.334 175.271 174.900 0.060 0.000 1.040 1094 G CA 0.216 45.355 45.100 0.065 0.000 0.942 1094 G HN 0.958 nan 8.290 nan 0.000 0.506 1095 A N 0.149 122.958 122.820 -0.019 0.000 2.401 1095 A HA 0.847 5.189 4.320 0.037 0.000 0.259 1095 A C 0.803 178.386 177.584 -0.002 0.000 1.103 1095 A CA 0.874 52.917 52.037 0.011 0.000 0.789 1095 A CB 0.644 19.579 19.000 -0.108 0.000 1.035 1095 A HN 1.887 nan 8.150 nan 0.000 0.491 1096 T N -0.117 114.464 114.554 0.044 0.000 2.906 1096 T HA 0.603 4.975 4.350 0.037 0.000 0.295 1096 T C -0.878 173.848 174.700 0.044 0.000 1.061 1096 T CA -0.710 61.414 62.100 0.039 0.000 1.000 1096 T CB 1.167 70.068 68.868 0.054 0.000 1.103 1096 T HN 0.567 nan 8.240 nan 0.000 0.486 1097 L N 2.452 123.704 121.223 0.047 0.000 2.296 1097 L HA 0.676 5.038 4.340 0.037 0.000 0.286 1097 L C -1.108 175.820 176.870 0.098 0.000 1.023 1097 L CA -0.413 54.467 54.840 0.066 0.000 0.812 1097 L CB 1.019 43.116 42.059 0.063 0.000 1.223 1097 L HN 0.777 nan 8.230 nan 0.000 0.421 1098 N N 4.893 123.654 118.700 0.102 0.000 2.346 1098 N HA 0.738 5.500 4.740 0.037 0.000 0.289 1098 N C -1.126 174.479 175.510 0.158 0.000 1.027 1098 N CA -0.262 52.835 53.050 0.078 0.000 0.864 1098 N CB 1.579 40.087 38.487 0.035 0.000 1.370 1098 N HN 0.459 nan 8.380 nan 0.000 0.481 1099 F N 0.000 119.911 119.950 -0.065 0.000 2.286 1099 F HA 0.000 4.550 4.527 0.038 0.000 0.279 1099 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 1099 F CB 0.000 38.885 39.000 -0.191 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574