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 1e2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGLVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.837 175.900 -0.105 0.000 1.272 1 Y CA 0.000 57.944 58.100 -0.261 0.000 1.940 1 Y CB 0.000 38.085 38.460 -0.624 0.000 1.050 2 P HA -0.187 nan 4.420 nan 0.000 0.217 2 P C 1.655 179.000 177.300 0.075 0.000 1.148 2 P CA 1.638 64.799 63.100 0.102 0.000 0.828 2 P CB 0.441 32.193 31.700 0.086 0.000 0.783 3 V N -1.719 118.216 119.914 0.034 0.000 2.626 3 V HA -0.200 3.920 4.120 0.000 0.000 0.252 3 V C 1.814 178.040 176.094 0.219 0.000 1.067 3 V CA 1.615 63.935 62.300 0.034 0.000 1.081 3 V CB -1.113 30.690 31.823 -0.033 0.000 0.686 3 V HN -0.074 nan 8.190 nan 0.000 0.468 4 F N 1.064 121.105 119.950 0.153 0.000 2.186 4 F HA 0.030 4.557 4.527 0.000 0.000 0.299 4 F C 2.510 178.414 175.800 0.173 0.000 1.090 4 F CA 0.981 59.073 58.000 0.154 0.000 1.307 4 F CB -1.574 37.529 39.000 0.170 0.000 1.019 4 F HN 0.270 nan 8.300 nan 0.000 0.489 5 A N -0.235 122.809 122.820 0.374 0.000 1.873 5 A HA -0.212 4.109 4.320 0.000 0.000 0.215 5 A C 2.159 179.956 177.584 0.354 0.000 1.186 5 A CA 1.481 53.753 52.037 0.393 0.000 0.616 5 A CB -0.873 18.303 19.000 0.295 0.000 0.823 5 A HN 0.413 nan 8.150 nan 0.000 0.442 6 Q N -0.782 119.023 119.800 0.007 0.000 2.096 6 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 6 Q C 1.878 177.850 176.000 -0.047 0.000 0.982 6 Q CA 1.468 57.048 55.803 -0.371 0.000 0.850 6 Q CB -0.137 28.301 28.738 -0.500 0.000 0.901 6 Q HN 0.568 nan 8.270 nan 0.000 0.422 7 Q N -0.339 119.496 119.800 0.057 0.000 2.444 7 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 7 Q C 0.572 176.591 176.000 0.032 0.000 0.948 7 Q CA 0.592 56.429 55.803 0.057 0.000 0.946 7 Q CB 0.416 29.208 28.738 0.091 0.000 1.027 7 Q HN 0.434 nan 8.270 nan 0.000 0.513 8 N N -1.038 117.699 118.700 0.060 0.000 2.145 8 N HA 0.066 4.806 4.740 0.000 0.000 0.219 8 N C -0.890 174.330 175.510 -0.483 0.000 1.266 8 N CA 0.168 53.094 53.050 -0.206 0.000 0.902 8 N CB 1.040 39.357 38.487 -0.283 0.000 1.078 8 N HN 0.090 nan 8.380 nan 0.000 0.513 9 Y N -0.188 120.185 120.300 0.122 0.000 2.361 9 Y HA 0.496 5.046 4.550 0.000 0.000 0.328 9 Y C 0.816 176.840 175.900 0.207 0.000 1.044 9 Y CA -1.052 57.126 58.100 0.131 0.000 1.085 9 Y CB 1.369 39.900 38.460 0.117 0.000 1.194 9 Y HN -0.139 nan 8.280 nan 0.000 0.438 10 A N 2.509 125.481 122.820 0.254 0.000 1.902 10 A HA -0.186 4.135 4.320 0.000 0.000 0.217 10 A C 0.693 178.406 177.584 0.215 0.000 1.181 10 A CA 1.515 53.689 52.037 0.228 0.000 0.623 10 A CB -0.280 18.796 19.000 0.126 0.000 0.818 10 A HN 0.799 nan 8.150 nan 0.000 0.443 11 N N -0.506 118.266 118.700 0.121 0.000 2.443 11 N HA 0.291 5.032 4.740 0.000 0.000 0.269 11 N C -2.213 173.240 175.510 -0.095 0.000 0.985 11 N CA -1.755 51.268 53.050 -0.046 0.000 0.921 11 N CB 1.796 40.266 38.487 -0.029 0.000 1.195 11 N HN -0.039 nan 8.380 nan 0.000 0.492 12 P HA -0.082 nan 4.420 nan 0.000 0.230 12 P C -0.171 177.002 177.300 -0.212 0.000 1.158 12 P CA 0.728 63.661 63.100 -0.278 0.000 0.769 12 P CB 0.352 31.784 31.700 -0.447 0.000 0.807 13 R N 0.745 121.131 120.500 -0.189 0.000 2.343 13 R HA 0.273 4.614 4.340 0.000 0.000 0.320 13 R C -0.182 176.030 176.300 -0.147 0.000 0.956 13 R CA -0.470 55.522 56.100 -0.180 0.000 0.836 13 R CB 1.061 31.221 30.300 -0.233 0.000 1.151 13 R HN -0.053 nan 8.270 nan 0.000 0.450 14 E N 1.819 121.942 120.200 -0.129 0.000 2.342 14 E HA 0.171 4.521 4.350 0.000 0.000 0.257 14 E C 0.902 177.446 176.600 -0.094 0.000 1.150 14 E CA 0.179 56.528 56.400 -0.086 0.000 0.926 14 E CB 1.010 30.671 29.700 -0.064 0.000 1.074 14 E HN 0.759 nan 8.360 nan 0.000 0.449 15 A N 2.371 125.155 122.820 -0.060 0.000 1.884 15 A HA -0.291 4.029 4.320 0.000 0.000 0.219 15 A C 1.597 179.143 177.584 -0.064 0.000 1.197 15 A CA 2.449 54.453 52.037 -0.054 0.000 0.637 15 A CB -0.958 18.024 19.000 -0.029 0.000 0.827 15 A HN 0.751 nan 8.150 nan 0.000 0.450 16 N N -0.769 117.899 118.700 -0.053 0.000 2.575 16 N HA 0.247 4.987 4.740 0.000 0.000 0.192 16 N C 0.971 176.441 175.510 -0.066 0.000 1.200 16 N CA 1.452 54.474 53.050 -0.047 0.000 0.897 16 N CB -0.488 37.981 38.487 -0.029 0.000 0.990 16 N HN 1.067 nan 8.380 nan 0.000 0.449 17 G N -0.601 108.130 108.800 -0.115 0.000 2.175 17 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 17 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 17 G C 0.006 174.831 174.900 -0.125 0.000 0.982 17 G CA 0.068 45.066 45.100 -0.169 0.000 0.641 17 G HN 0.636 nan 8.290 nan 0.000 0.527 18 R N 0.533 120.984 120.500 -0.081 0.000 2.340 18 R HA 0.580 4.920 4.340 0.000 0.000 0.300 18 R C 0.413 176.673 176.300 -0.066 0.000 1.069 18 R CA -0.577 55.498 56.100 -0.042 0.000 0.984 18 R CB 0.168 30.451 30.300 -0.028 0.000 1.003 18 R HN 0.282 nan 8.270 nan 0.000 0.459 19 I N 5.457 126.024 120.570 -0.006 0.000 2.395 19 I HA -0.025 4.145 4.170 0.000 0.000 0.289 19 I C 1.919 177.920 176.117 -0.194 0.000 1.023 19 I CA -0.418 60.854 61.300 -0.048 0.000 1.350 19 I CB 1.805 39.881 38.000 0.127 0.000 1.409 19 I HN 0.623 nan 8.210 nan 0.000 0.507 20 V N 2.664 122.386 119.914 -0.320 0.000 2.794 20 V HA -0.271 3.849 4.120 0.000 0.000 0.260 20 V C 1.972 177.771 176.094 -0.491 0.000 1.103 20 V CA 1.542 63.519 62.300 -0.539 0.000 1.125 20 V CB -1.364 29.850 31.823 -1.015 0.000 0.702 20 V HN 0.989 nan 8.190 nan 0.000 0.494 21 C N 1.202 120.181 119.300 -0.536 0.000 2.411 21 C HA 0.076 4.537 4.460 0.000 0.000 0.279 21 C C 3.213 177.814 174.990 -0.649 0.000 1.288 21 C CA 0.836 59.471 59.018 -0.639 0.000 1.764 21 C CB -1.846 25.180 27.740 -1.189 0.000 1.974 21 C HN 0.745 nan 8.230 nan 0.000 0.498 22 A N 1.265 123.661 122.820 -0.706 0.000 2.234 22 A HA -0.152 4.169 4.320 0.000 0.000 0.216 22 A C 1.751 179.225 177.584 -0.183 0.000 1.167 22 A CA 1.364 53.205 52.037 -0.327 0.000 0.698 22 A CB -0.497 18.447 19.000 -0.093 0.000 0.779 22 A HN 0.718 nan 8.150 nan 0.000 0.475 23 N N -1.340 117.237 118.700 -0.204 0.000 2.467 23 N HA -0.002 4.738 4.740 0.000 0.000 0.184 23 N C 0.774 176.216 175.510 -0.113 0.000 1.106 23 N CA 1.066 54.047 53.050 -0.115 0.000 0.892 23 N CB 0.051 38.498 38.487 -0.066 0.000 0.969 23 N HN 0.561 nan 8.380 nan 0.000 0.454 24 C N -1.670 117.527 119.300 -0.172 0.000 3.913 24 C HA 0.189 4.649 4.460 0.000 0.000 0.535 24 C C 0.380 175.136 174.990 -0.390 0.000 1.470 24 C CA -0.411 58.450 59.018 -0.263 0.000 2.358 24 C CB 0.141 27.704 27.740 -0.295 0.000 3.527 24 C HN 0.324 nan 8.230 nan 0.000 0.611 25 H N 2.124 121.082 119.070 -0.187 0.000 2.702 25 H HA 0.237 4.793 4.556 0.000 0.000 0.252 25 H C 0.364 175.644 175.328 -0.081 0.000 1.493 25 H CA -0.133 55.831 56.048 -0.140 0.000 1.273 25 H CB 0.708 30.370 29.762 -0.167 0.000 1.537 25 H HN 0.161 nan 8.280 nan 0.000 0.547 26 L N 1.256 122.469 121.223 -0.018 0.000 2.552 26 L HA 0.092 4.432 4.340 0.000 0.000 0.227 26 L C 1.458 178.349 176.870 0.034 0.000 1.146 26 L CA 0.477 55.315 54.840 -0.003 0.000 0.858 26 L CB -0.695 41.341 42.059 -0.039 0.000 0.969 26 L HN 0.419 nan 8.230 nan 0.000 0.451 27 A N -0.422 122.433 122.820 0.058 0.000 2.312 27 A HA 0.530 4.850 4.320 0.000 0.000 0.328 27 A C -0.035 177.602 177.584 0.087 0.000 1.158 27 A CA -0.407 51.664 52.037 0.057 0.000 0.821 27 A CB 0.643 19.670 19.000 0.045 0.000 1.170 27 A HN 0.239 nan 8.150 nan 0.000 0.490 28 Q N 1.282 121.120 119.800 0.062 0.000 2.271 28 Q HA 0.554 4.894 4.340 0.000 0.000 0.258 28 Q C -1.268 174.746 176.000 0.022 0.000 0.936 28 Q CA -0.351 55.482 55.803 0.049 0.000 0.909 28 Q CB 0.836 29.593 28.738 0.032 0.000 1.253 28 Q HN 0.623 nan 8.270 nan 0.000 0.440 29 K N 2.019 122.416 120.400 -0.004 0.000 2.535 29 K HA 0.489 4.809 4.320 0.000 0.000 0.250 29 K C -1.152 175.425 176.600 -0.038 0.000 0.948 29 K CA -0.655 55.630 56.287 -0.003 0.000 0.796 29 K CB 2.002 34.514 32.500 0.020 0.000 1.216 29 K HN 0.808 nan 8.250 nan 0.000 0.432 30 A N 1.937 124.748 122.820 -0.015 0.000 2.547 30 A HA 0.324 4.645 4.320 0.000 0.000 0.233 30 A C 0.174 177.757 177.584 -0.002 0.000 1.067 30 A CA -0.029 51.997 52.037 -0.019 0.000 0.763 30 A CB 0.028 19.032 19.000 0.005 0.000 1.007 30 A HN 0.547 nan 8.150 nan 0.000 0.506 31 V N -1.035 118.883 119.914 0.007 0.000 3.181 31 V HA 0.921 5.042 4.120 0.000 0.000 0.308 31 V C -0.801 175.366 176.094 0.121 0.000 1.214 31 V CA -0.889 61.468 62.300 0.093 0.000 1.053 31 V CB 1.822 33.715 31.823 0.116 0.000 1.069 31 V HN 0.957 nan 8.190 nan 0.000 0.441 32 E N 0.863 121.153 120.200 0.150 0.000 2.356 32 E HA 0.743 5.094 4.350 0.000 0.000 0.275 32 E C -1.458 175.124 176.600 -0.030 0.000 0.904 32 E CA -0.574 55.866 56.400 0.067 0.000 0.757 32 E CB 3.232 32.947 29.700 0.025 0.000 1.232 32 E HN 0.883 nan 8.360 nan 0.000 0.442 33 I N 0.858 121.386 120.570 -0.071 0.000 2.769 33 I HA 0.457 4.627 4.170 0.000 0.000 0.298 33 I C -1.793 174.257 176.117 -0.112 0.000 1.128 33 I CA -0.448 60.728 61.300 -0.208 0.000 1.031 33 I CB 2.032 39.867 38.000 -0.276 0.000 1.235 33 I HN 0.646 nan 8.210 nan 0.000 0.423 34 E N 6.379 126.509 120.200 -0.117 0.000 2.291 34 E HA 0.609 4.959 4.350 0.000 0.000 0.276 34 E C -1.930 174.649 176.600 -0.036 0.000 0.896 34 E CA -0.661 55.703 56.400 -0.060 0.000 0.774 34 E CB 2.252 31.927 29.700 -0.043 0.000 1.227 34 E HN 0.535 nan 8.360 nan 0.000 0.413 35 V N 0.893 120.804 119.914 -0.005 0.000 3.130 35 V HA 0.761 4.881 4.120 0.000 0.000 0.310 35 V C -2.715 173.399 176.094 0.034 0.000 1.158 35 V CA -2.265 60.073 62.300 0.063 0.000 1.029 35 V CB 1.248 33.129 31.823 0.097 0.000 1.057 35 V HN 0.585 nan 8.190 nan 0.000 0.436 36 P HA 0.309 nan 4.420 nan 0.000 0.271 36 P C 0.404 177.671 177.300 -0.055 0.000 1.218 36 P CA -0.110 62.985 63.100 -0.009 0.000 0.780 36 P CB 0.489 32.181 31.700 -0.014 0.000 0.901 37 Q N 0.477 120.251 119.800 -0.043 0.000 2.234 37 Q HA -0.010 4.331 4.340 0.000 0.000 0.206 37 Q C 0.359 176.320 176.000 -0.064 0.000 0.980 37 Q CA 1.079 56.853 55.803 -0.048 0.000 0.869 37 Q CB 0.030 28.748 28.738 -0.033 0.000 0.912 37 Q HN 0.607 nan 8.270 nan 0.000 0.436 38 A N -0.427 122.346 122.820 -0.079 0.000 2.606 38 A HA 0.630 4.950 4.320 0.000 0.000 0.293 38 A C -1.296 176.208 177.584 -0.134 0.000 1.082 38 A CA -0.636 51.349 52.037 -0.087 0.000 0.685 38 A CB 1.768 20.742 19.000 -0.043 0.000 1.284 38 A HN 0.076 nan 8.150 nan 0.000 0.408 39 V N -0.925 118.903 119.914 -0.142 0.000 3.012 39 V HA 0.766 4.887 4.120 0.000 0.000 0.307 39 V C -0.695 175.364 176.094 -0.058 0.000 1.166 39 V CA -0.857 61.348 62.300 -0.159 0.000 0.974 39 V CB 1.167 32.746 31.823 -0.407 0.000 1.040 39 V HN 0.926 nan 8.190 nan 0.000 0.428 40 L N 2.820 124.031 121.223 -0.021 0.000 2.456 40 L HA 0.519 4.859 4.340 0.000 0.000 0.257 40 L C -2.094 174.783 176.870 0.012 0.000 1.162 40 L CA -1.630 53.219 54.840 0.016 0.000 0.808 40 L CB 1.123 43.193 42.059 0.019 0.000 1.136 40 L HN 0.470 nan 8.230 nan 0.000 0.466 41 P HA -0.039 nan 4.420 nan 0.000 0.270 41 P C -0.637 176.656 177.300 -0.012 0.000 1.223 41 P CA 0.022 63.122 63.100 0.001 0.000 0.785 41 P CB 0.279 32.017 31.700 0.064 0.000 0.923 42 D N -0.355 120.016 120.400 -0.049 0.000 2.755 42 D HA -0.171 4.469 4.640 0.000 0.000 0.227 42 D C -0.985 175.320 176.300 0.009 0.000 1.211 42 D CA 1.187 55.170 54.000 -0.029 0.000 0.663 42 D CB -1.152 39.637 40.800 -0.019 0.000 0.983 42 D HN 0.192 nan 8.370 nan 0.000 0.407 43 T N -0.279 114.301 114.554 0.042 0.000 2.906 43 T HA 0.571 4.921 4.350 0.000 0.000 0.295 43 T C -0.367 174.438 174.700 0.174 0.000 1.061 43 T CA -0.712 61.441 62.100 0.089 0.000 1.000 43 T CB 2.065 70.986 68.868 0.088 0.000 1.103 43 T HN -0.080 nan 8.240 nan 0.000 0.486 44 V N 4.052 124.048 119.914 0.137 0.000 2.350 44 V HA 0.614 4.734 4.120 0.000 0.000 0.276 44 V C -0.624 175.580 176.094 0.183 0.000 1.028 44 V CA -0.490 61.872 62.300 0.103 0.000 0.860 44 V CB -0.221 31.611 31.823 0.015 0.000 0.990 44 V HN 0.773 nan 8.190 nan 0.000 0.453 45 F N 2.726 122.681 119.950 0.009 0.000 2.661 45 F HA 0.922 5.449 4.527 0.000 0.000 0.347 45 F C -0.233 175.561 175.800 -0.011 0.000 1.086 45 F CA -1.779 56.225 58.000 0.007 0.000 1.016 45 F CB 1.259 40.275 39.000 0.026 0.000 1.368 45 F HN 0.361 nan 8.300 nan 0.000 0.505 46 E N 0.216 120.445 120.200 0.048 0.000 2.256 46 E HA 0.723 5.073 4.350 0.000 0.000 0.267 46 E C -1.420 175.161 176.600 -0.031 0.000 0.892 46 E CA -1.329 55.014 56.400 -0.094 0.000 0.775 46 E CB 2.171 31.848 29.700 -0.038 0.000 1.207 46 E HN 0.891 nan 8.360 nan 0.000 0.420 47 A N 1.770 124.507 122.820 -0.137 0.000 2.318 47 A HA 0.602 4.922 4.320 0.000 0.000 0.317 47 A C -0.873 176.627 177.584 -0.139 0.000 1.159 47 A CA -0.667 51.297 52.037 -0.120 0.000 0.799 47 A CB 0.854 19.739 19.000 -0.191 0.000 1.194 47 A HN 0.348 nan 8.150 nan 0.000 0.479 48 V N 3.912 123.755 119.914 -0.118 0.000 2.417 48 V HA 0.456 4.577 4.120 0.000 0.000 0.291 48 V C -0.201 175.790 176.094 -0.172 0.000 1.024 48 V CA -0.228 62.008 62.300 -0.107 0.000 0.861 48 V CB 1.242 33.032 31.823 -0.055 0.000 0.985 48 V HN 0.774 nan 8.190 nan 0.000 0.436 49 I N 3.845 124.307 120.570 -0.180 0.000 2.474 49 I HA 0.523 4.694 4.170 0.000 0.000 0.294 49 I C -0.459 175.616 176.117 -0.069 0.000 1.005 49 I CA -0.551 60.591 61.300 -0.262 0.000 1.113 49 I CB 2.069 39.823 38.000 -0.409 0.000 1.289 49 I HN 0.521 nan 8.210 nan 0.000 0.436 50 E N 7.339 127.528 120.200 -0.018 0.000 2.176 50 E HA 0.461 4.812 4.350 0.000 0.000 0.267 50 E C -0.786 175.902 176.600 0.146 0.000 0.893 50 E CA -0.457 55.983 56.400 0.066 0.000 0.761 50 E CB 2.485 32.213 29.700 0.045 0.000 1.133 50 E HN 0.474 nan 8.360 nan 0.000 0.409 51 L N 4.169 125.496 121.223 0.173 0.000 2.732 51 L HA 0.247 4.587 4.340 0.000 0.000 0.246 51 L C -2.204 174.816 176.870 0.249 0.000 1.407 51 L CA -1.629 53.332 54.840 0.203 0.000 0.861 51 L CB 1.008 43.198 42.059 0.219 0.000 1.161 51 L HN 0.088 nan 8.230 nan 0.000 0.510 52 P HA 0.077 nan 4.420 nan 0.000 0.266 52 P C -1.297 176.169 177.300 0.277 0.000 1.195 52 P CA 0.485 63.685 63.100 0.167 0.000 0.768 52 P CB 0.695 32.445 31.700 0.083 0.000 0.838 53 Y N -1.327 118.989 120.300 0.027 0.000 2.638 53 Y HA 0.343 4.894 4.550 0.000 0.000 0.334 53 Y C -1.302 174.612 175.900 0.022 0.000 1.182 53 Y CA -1.542 56.573 58.100 0.025 0.000 1.102 53 Y CB 0.078 38.556 38.460 0.030 0.000 1.343 53 Y HN 0.176 nan 8.280 nan 0.000 0.463 54 D N 2.310 122.731 120.400 0.034 0.000 2.382 54 D HA 0.136 4.776 4.640 0.000 0.000 0.259 54 D C 0.144 176.383 176.300 -0.101 0.000 1.224 54 D CA 0.240 54.207 54.000 -0.054 0.000 0.894 54 D CB 1.271 42.090 40.800 0.032 0.000 1.127 54 D HN 0.750 nan 8.370 nan 0.000 0.487 55 K N 2.362 122.614 120.400 -0.245 0.000 2.459 55 K HA -0.005 4.315 4.320 0.000 0.000 0.193 55 K C 1.575 178.163 176.600 -0.019 0.000 1.030 55 K CA 0.265 56.446 56.287 -0.177 0.000 1.026 55 K CB 0.473 32.819 32.500 -0.258 0.000 0.809 55 K HN 0.398 nan 8.250 nan 0.000 0.504 56 Q N 0.184 119.976 119.800 -0.012 0.000 2.245 56 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 56 Q C 0.544 176.569 176.000 0.041 0.000 0.955 56 Q CA 0.586 56.396 55.803 0.012 0.000 0.870 56 Q CB 0.054 28.793 28.738 0.003 0.000 0.945 56 Q HN 0.058 nan 8.270 nan 0.000 0.461 57 V N 2.668 122.619 119.914 0.063 0.000 2.488 57 V HA 0.095 4.215 4.120 0.000 0.000 0.277 57 V C 0.477 176.633 176.094 0.103 0.000 1.046 57 V CA -0.021 62.327 62.300 0.079 0.000 0.986 57 V CB 0.836 32.712 31.823 0.089 0.000 0.989 57 V HN 0.058 nan 8.190 nan 0.000 0.475 58 K N 3.839 124.286 120.400 0.079 0.000 2.106 58 K HA 0.525 4.845 4.320 0.000 0.000 0.246 58 K C -0.124 176.517 176.600 0.068 0.000 0.987 58 K CA -0.679 55.655 56.287 0.079 0.000 0.904 58 K CB 1.693 34.230 32.500 0.062 0.000 1.071 58 K HN 0.855 nan 8.250 nan 0.000 0.453 59 Q N -0.614 119.223 119.800 0.061 0.000 2.252 59 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 59 Q C -0.875 175.154 176.000 0.049 0.000 1.020 59 Q CA -0.967 54.865 55.803 0.049 0.000 0.913 59 Q CB 1.179 29.937 28.738 0.033 0.000 1.286 59 Q HN 0.185 nan 8.270 nan 0.000 0.480 60 V N 2.624 122.567 119.914 0.048 0.000 2.408 60 V HA 0.170 4.290 4.120 0.000 0.000 0.267 60 V C 0.255 176.382 176.094 0.055 0.000 1.047 60 V CA -0.274 62.058 62.300 0.053 0.000 0.937 60 V CB 0.117 31.977 31.823 0.061 0.000 0.999 60 V HN 0.593 nan 8.190 nan 0.000 0.472 61 L N 3.927 125.184 121.223 0.055 0.000 2.468 61 L HA 0.364 4.704 4.340 0.000 0.000 0.254 61 L C 1.918 178.833 176.870 0.074 0.000 1.171 61 L CA -0.037 54.840 54.840 0.062 0.000 0.809 61 L CB 0.364 42.457 42.059 0.057 0.000 1.155 61 L HN 0.684 nan 8.230 nan 0.000 0.473 62 A N 1.444 124.318 122.820 0.091 0.000 1.917 62 A HA -0.233 4.087 4.320 0.000 0.000 0.219 62 A C 1.735 179.370 177.584 0.085 0.000 1.182 62 A CA 2.200 54.305 52.037 0.113 0.000 0.633 62 A CB -0.918 18.164 19.000 0.136 0.000 0.819 62 A HN 0.965 nan 8.150 nan 0.000 0.448 63 N N -1.384 117.354 118.700 0.063 0.000 2.550 63 N HA 0.232 4.972 4.740 0.000 0.000 0.186 63 N C 1.073 176.601 175.510 0.030 0.000 1.110 63 N CA 1.612 54.687 53.050 0.041 0.000 0.912 63 N CB -0.328 38.178 38.487 0.032 0.000 0.968 63 N HN 0.909 nan 8.380 nan 0.000 0.448 64 G N -0.987 107.836 108.800 0.038 0.000 2.213 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 64 G C -0.001 174.915 174.900 0.026 0.000 0.992 64 G CA 0.145 45.261 45.100 0.028 0.000 0.632 64 G HN 0.479 nan 8.290 nan 0.000 0.511 65 K N 0.199 120.615 120.400 0.027 0.000 2.155 65 K HA 0.591 4.911 4.320 0.000 0.000 0.237 65 K C 0.157 176.778 176.600 0.036 0.000 1.040 65 K CA -0.488 55.815 56.287 0.027 0.000 0.912 65 K CB 0.468 32.982 32.500 0.023 0.000 1.137 65 K HN -0.047 nan 8.250 nan 0.000 0.498 66 K N 0.296 120.717 120.400 0.036 0.000 2.118 66 K HA 0.599 4.919 4.320 0.000 0.000 0.254 66 K C 0.088 176.713 176.600 0.042 0.000 0.961 66 K CA -0.579 55.733 56.287 0.041 0.000 0.876 66 K CB 1.662 34.187 32.500 0.041 0.000 1.077 66 K HN 0.902 nan 8.250 nan 0.000 0.440 67 G N 0.654 109.483 108.800 0.048 0.000 2.340 67 G HA2 0.132 4.092 3.960 0.000 0.000 0.299 67 G HA3 0.132 4.092 3.960 0.000 0.000 0.299 67 G C -1.526 173.411 174.900 0.062 0.000 1.291 67 G CA -0.782 44.349 45.100 0.051 0.000 0.841 67 G HN 0.403 nan 8.290 nan 0.000 0.500 68 D N -0.404 120.036 120.400 0.066 0.000 2.378 68 D HA 0.391 5.032 4.640 0.000 0.000 0.238 68 D C -0.011 176.335 176.300 0.076 0.000 1.180 68 D CA 0.393 54.445 54.000 0.086 0.000 0.895 68 D CB 1.207 42.056 40.800 0.081 0.000 1.192 68 D HN 0.116 nan 8.370 nan 0.000 0.438 69 L N 1.735 123.009 121.223 0.085 0.000 2.334 69 L HA 0.314 4.654 4.340 0.000 0.000 0.270 69 L C 0.465 177.347 176.870 0.020 0.000 1.018 69 L CA -0.607 54.234 54.840 0.001 0.000 0.811 69 L CB 0.935 42.892 42.059 -0.169 0.000 1.271 69 L HN 0.169 nan 8.230 nan 0.000 0.443 70 N N 0.027 118.727 118.700 0.000 0.000 2.319 70 N HA 0.705 5.445 4.740 0.000 0.000 0.305 70 N C -1.082 174.432 175.510 0.007 0.000 1.103 70 N CA -0.401 52.678 53.050 0.047 0.000 0.815 70 N CB 2.638 41.176 38.487 0.086 0.000 1.288 70 N HN 0.374 nan 8.380 nan 0.000 0.493 71 V N -2.094 117.857 119.914 0.062 0.000 3.019 71 V HA 1.061 5.181 4.120 0.000 0.000 0.317 71 V C 0.359 176.495 176.094 0.071 0.000 1.094 71 V CA -0.666 61.663 62.300 0.048 0.000 1.000 71 V CB 1.466 33.354 31.823 0.108 0.000 1.060 71 V HN 0.716 nan 8.190 nan 0.000 0.443 72 G N 2.087 110.922 108.800 0.059 0.000 2.660 72 G HA2 0.831 4.791 3.960 0.000 0.000 0.290 72 G HA3 0.831 4.791 3.960 0.000 0.000 0.290 72 G C -1.302 173.665 174.900 0.111 0.000 1.432 72 G CA -0.335 44.812 45.100 0.079 0.000 0.807 72 G HN 1.783 nan 8.290 nan 0.000 0.485 73 M N -1.104 118.589 119.600 0.155 0.000 2.949 73 M HA 0.834 5.314 4.480 0.000 0.000 0.270 73 M C -1.956 174.473 176.300 0.214 0.000 1.221 73 M CA -1.101 54.316 55.300 0.195 0.000 0.818 73 M CB 1.652 34.496 32.600 0.406 0.000 1.635 73 M HN 1.389 nan 8.290 nan 0.000 0.492 74 V N 1.401 121.438 119.914 0.204 0.000 2.733 74 V HA 0.866 4.986 4.120 0.000 0.000 0.306 74 V C -2.382 173.867 176.094 0.258 0.000 1.084 74 V CA -0.620 61.807 62.300 0.212 0.000 0.905 74 V CB 2.100 34.018 31.823 0.159 0.000 1.010 74 V HN 1.128 nan 8.190 nan 0.000 0.424 75 L N 7.785 129.147 121.223 0.233 0.000 2.342 75 L HA 0.672 5.012 4.340 0.000 0.000 0.276 75 L C -0.794 176.148 176.870 0.120 0.000 0.997 75 L CA -0.021 54.948 54.840 0.214 0.000 0.838 75 L CB 1.420 43.547 42.059 0.115 0.000 1.224 75 L HN 0.654 nan 8.230 nan 0.000 0.416 76 I N 6.547 127.195 120.570 0.129 0.000 2.287 76 I HA 0.290 4.460 4.170 0.000 0.000 0.290 76 I C -0.260 175.884 176.117 0.044 0.000 1.069 76 I CA -0.200 61.159 61.300 0.099 0.000 1.237 76 I CB 0.598 38.700 38.000 0.170 0.000 1.418 76 I HN 0.502 nan 8.210 nan 0.000 0.481 77 L N 7.558 128.771 121.223 -0.017 0.000 2.400 77 L HA 0.558 4.898 4.340 0.000 0.000 0.264 77 L C -2.206 174.578 176.870 -0.143 0.000 1.061 77 L CA -1.921 52.835 54.840 -0.140 0.000 0.799 77 L CB 0.637 42.633 42.059 -0.105 0.000 1.240 77 L HN 0.266 nan 8.230 nan 0.000 0.461 78 P HA 0.048 nan 4.420 nan 0.000 0.272 78 P C -0.875 176.392 177.300 -0.055 0.000 1.230 78 P CA -0.453 62.476 63.100 -0.284 0.000 0.788 78 P CB 0.457 31.707 31.700 -0.751 0.000 0.949 79 E N 0.841 121.005 120.200 -0.060 0.000 2.467 79 E HA 0.198 4.549 4.350 0.000 0.000 0.264 79 E C 1.436 178.056 176.600 0.034 0.000 1.020 79 E CA 1.858 58.259 56.400 0.003 0.000 0.945 79 E CB -0.590 29.110 29.700 -0.001 0.000 0.942 79 E HN 0.678 nan 8.360 nan 0.000 0.449 80 G N 2.882 111.701 108.800 0.032 0.000 2.417 80 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 80 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 80 G C 0.221 175.109 174.900 -0.020 0.000 1.103 80 G CA 0.168 45.255 45.100 -0.021 0.000 0.647 80 G HN 0.438 nan 8.290 nan 0.000 0.512 81 F N 2.042 121.942 119.950 -0.084 0.000 2.450 81 F HA 0.621 5.148 4.527 0.001 0.000 0.339 81 F C 1.041 176.822 175.800 -0.031 0.000 1.146 81 F CA 0.440 58.420 58.000 -0.033 0.000 1.267 81 F CB 0.692 39.686 39.000 -0.011 0.000 1.178 81 F HN 0.268 nan 8.300 nan 0.000 0.585 82 E N 0.601 120.874 120.200 0.123 0.000 2.423 82 E HA 0.304 4.654 4.350 0.000 0.000 0.280 82 E C -1.785 174.811 176.600 -0.006 0.000 1.030 82 E CA -1.314 55.115 56.400 0.048 0.000 0.812 82 E CB 2.315 32.028 29.700 0.021 0.000 1.313 82 E HN 0.356 nan 8.360 nan 0.000 0.456 83 L N 1.880 123.093 121.223 -0.017 0.000 2.513 83 L HA 0.293 4.633 4.340 0.000 0.000 0.272 83 L C -0.328 176.514 176.870 -0.046 0.000 1.187 83 L CA 0.378 55.187 54.840 -0.052 0.000 0.895 83 L CB 0.255 42.313 42.059 -0.001 0.000 1.147 83 L HN 0.607 nan 8.230 nan 0.000 0.483 84 A N 8.063 130.834 122.820 -0.082 0.000 2.520 84 A HA 0.406 4.726 4.320 0.000 0.000 0.245 84 A C -2.152 175.414 177.584 -0.029 0.000 1.072 84 A CA -0.860 51.140 52.037 -0.061 0.000 0.761 84 A CB -0.956 17.991 19.000 -0.087 0.000 1.004 84 A HN 0.727 nan 8.150 nan 0.000 0.499 85 P HA 0.157 nan 4.420 nan 0.000 0.272 85 P C -2.234 175.061 177.300 -0.009 0.000 1.223 85 P CA -1.323 61.773 63.100 -0.006 0.000 0.784 85 P CB 0.245 31.944 31.700 -0.003 0.000 0.923 86 P HA -0.216 nan 4.420 nan 0.000 0.216 86 P C 1.217 178.511 177.300 -0.009 0.000 1.157 86 P CA 1.773 64.867 63.100 -0.010 0.000 0.880 86 P CB -0.292 31.404 31.700 -0.008 0.000 0.791 87 D N -1.333 119.064 120.400 -0.005 0.000 2.309 87 D HA -0.158 4.482 4.640 0.000 0.000 0.212 87 D C 1.328 177.625 176.300 -0.004 0.000 0.968 87 D CA 0.760 54.758 54.000 -0.004 0.000 0.882 87 D CB -0.304 40.495 40.800 -0.001 0.000 0.918 87 D HN 0.152 nan 8.370 nan 0.000 0.503 88 R N 0.544 121.040 120.500 -0.007 0.000 2.362 88 R HA 0.209 4.549 4.340 0.000 0.000 0.227 88 R C -0.013 176.281 176.300 -0.010 0.000 0.905 88 R CA -0.084 56.012 56.100 -0.007 0.000 1.067 88 R CB 0.877 31.172 30.300 -0.009 0.000 1.078 88 R HN 0.104 nan 8.270 nan 0.000 0.516 89 V N 3.679 123.585 119.914 -0.013 0.000 2.350 89 V HA 0.251 4.371 4.120 0.000 0.000 0.276 89 V C -2.129 173.959 176.094 -0.010 0.000 1.028 89 V CA -2.032 60.258 62.300 -0.017 0.000 0.860 89 V CB 1.475 33.284 31.823 -0.023 0.000 0.990 89 V HN -0.033 nan 8.190 nan 0.000 0.453 90 P HA 0.075 nan 4.420 nan 0.000 0.264 90 P C 0.829 178.127 177.300 -0.004 0.000 1.183 90 P CA 0.194 63.293 63.100 -0.002 0.000 0.763 90 P CB 0.810 32.511 31.700 0.002 0.000 0.807 91 A N 3.894 126.712 122.820 -0.003 0.000 1.917 91 A HA -0.271 4.049 4.320 0.000 0.000 0.219 91 A C 1.817 179.400 177.584 -0.002 0.000 1.182 91 A CA 1.935 53.970 52.037 -0.003 0.000 0.633 91 A CB -0.967 18.032 19.000 -0.001 0.000 0.819 91 A HN 0.591 nan 8.150 nan 0.000 0.448 92 E N 0.159 120.359 120.200 0.001 0.000 2.077 92 E HA -0.135 4.215 4.350 0.000 0.000 0.193 92 E C 1.777 178.379 176.600 0.003 0.000 0.989 92 E CA 1.361 57.763 56.400 0.003 0.000 0.800 92 E CB -0.421 29.282 29.700 0.004 0.000 0.746 92 E HN 0.724 nan 8.360 nan 0.000 0.452 93 I N 0.719 121.289 120.570 0.000 0.000 2.252 93 I HA -0.238 3.932 4.170 0.000 0.000 0.245 93 I C 2.429 178.545 176.117 -0.003 0.000 1.102 93 I CA 0.988 62.287 61.300 -0.002 0.000 1.385 93 I CB -0.216 37.779 38.000 -0.008 0.000 1.064 93 I HN 0.056 nan 8.210 nan 0.000 0.414 94 K N 1.137 121.533 120.400 -0.007 0.000 2.074 94 K HA -0.278 4.042 4.320 0.000 0.000 0.209 94 K C 2.150 178.744 176.600 -0.009 0.000 1.048 94 K CA 1.775 58.054 56.287 -0.014 0.000 0.926 94 K CB -0.122 32.367 32.500 -0.018 0.000 0.713 94 K HN 0.270 nan 8.250 nan 0.000 0.444 95 E N 0.828 121.027 120.200 -0.001 0.000 2.110 95 E HA -0.215 4.135 4.350 0.000 0.000 0.193 95 E C 1.631 178.242 176.600 0.019 0.000 0.988 95 E CA 1.265 57.669 56.400 0.007 0.000 0.804 95 E CB 0.136 29.840 29.700 0.008 0.000 0.745 95 E HN 0.297 nan 8.360 nan 0.000 0.458 96 K N 0.074 120.486 120.400 0.019 0.000 2.057 96 K HA -0.101 4.219 4.320 0.000 0.000 0.207 96 K C 2.192 178.822 176.600 0.049 0.000 1.049 96 K CA 1.322 57.627 56.287 0.032 0.000 0.931 96 K CB -0.005 32.508 32.500 0.022 0.000 0.714 96 K HN 0.037 nan 8.250 nan 0.000 0.440 97 V N 0.603 120.539 119.914 0.036 0.000 2.515 97 V HA -0.127 3.994 4.120 0.000 0.000 0.250 97 V C 1.341 177.443 176.094 0.013 0.000 1.058 97 V CA 1.402 63.728 62.300 0.043 0.000 1.064 97 V CB -1.106 30.742 31.823 0.041 0.000 0.675 97 V HN 0.699 nan 8.190 nan 0.000 0.461 98 G N 0.168 108.979 108.800 0.018 0.000 2.645 98 G HA2 -0.370 3.590 3.960 0.000 0.000 0.239 98 G HA3 -0.370 3.590 3.960 0.000 0.000 0.239 98 G C 0.143 175.010 174.900 -0.054 0.000 1.331 98 G CA 0.285 45.411 45.100 0.044 0.000 0.890 98 G HN 0.468 nan 8.290 nan 0.000 0.572 99 N N 0.331 119.038 118.700 0.011 0.000 3.243 99 N HA 0.321 5.061 4.740 0.000 0.000 0.310 99 N C 0.069 175.461 175.510 -0.196 0.000 1.313 99 N CA -0.238 52.766 53.050 -0.078 0.000 1.204 99 N CB -0.404 38.148 38.487 0.108 0.000 1.483 99 N HN 0.397 nan 8.380 nan 0.000 0.553 100 L N 1.792 122.758 121.223 -0.429 0.000 2.317 100 L HA 0.331 4.672 4.340 0.000 0.000 0.281 100 L C -0.974 175.513 176.870 -0.639 0.000 1.024 100 L CA -0.936 53.574 54.840 -0.551 0.000 0.810 100 L CB 1.229 42.815 42.059 -0.790 0.000 1.240 100 L HN 0.231 nan 8.230 nan 0.000 0.427 101 Y N 2.214 122.262 120.300 -0.420 0.000 2.919 101 Y HA 0.335 4.885 4.550 0.000 0.000 0.341 101 Y C -0.360 175.394 175.900 -0.244 0.000 1.045 101 Y CA -0.987 56.955 58.100 -0.264 0.000 1.218 101 Y CB -0.172 38.203 38.460 -0.142 0.000 1.137 101 Y HN 0.300 nan 8.280 nan 0.000 0.577 102 Y N 1.354 121.676 120.300 0.037 0.000 2.683 102 Y HA 0.141 4.691 4.550 0.000 0.000 0.340 102 Y C 0.717 176.650 175.900 0.055 0.000 1.245 102 Y CA 0.109 58.227 58.100 0.032 0.000 1.485 102 Y CB 0.498 38.956 38.460 -0.003 0.000 1.328 102 Y HN 0.388 nan 8.280 nan 0.000 0.603 103 Q N 3.580 123.512 119.800 0.220 0.000 2.416 103 Q HA 0.344 4.685 4.340 0.000 0.000 0.281 103 Q C -2.783 173.302 176.000 0.142 0.000 1.067 103 Q CA -2.244 53.644 55.803 0.143 0.000 0.809 103 Q CB 2.871 31.662 28.738 0.089 0.000 1.418 103 Q HN 0.331 nan 8.270 nan 0.000 0.411 104 P HA -0.040 nan 4.420 nan 0.000 0.271 104 P C -0.024 177.371 177.300 0.159 0.000 1.218 104 P CA 0.043 63.224 63.100 0.135 0.000 0.780 104 P CB 0.767 32.529 31.700 0.103 0.000 0.901 105 Y N 2.464 122.805 120.300 0.069 0.000 2.207 105 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 105 Y C 1.162 177.101 175.900 0.064 0.000 1.156 105 Y CA 2.113 60.256 58.100 0.072 0.000 1.182 105 Y CB 0.203 38.707 38.460 0.072 0.000 0.979 105 Y HN 0.552 nan 8.280 nan 0.000 0.521 106 S N -3.175 112.638 115.700 0.188 0.000 2.596 106 S HA 0.370 4.840 4.470 0.000 0.000 0.270 106 S C -2.409 172.248 174.600 0.094 0.000 1.155 106 S CA -1.134 57.127 58.200 0.101 0.000 0.827 106 S CB 1.788 65.076 63.200 0.148 0.000 1.130 106 S HN -0.204 nan 8.310 nan 0.000 0.467 107 P HA -0.009 nan 4.420 nan 0.000 0.219 107 P C 0.470 177.806 177.300 0.059 0.000 1.146 107 P CA 1.233 64.365 63.100 0.053 0.000 0.808 107 P CB 0.006 31.728 31.700 0.037 0.000 0.779 108 E N -1.167 119.074 120.200 0.068 0.000 2.478 108 E HA -0.006 4.345 4.350 0.000 0.000 0.194 108 E C 0.481 177.126 176.600 0.075 0.000 1.045 108 E CA 0.482 56.921 56.400 0.064 0.000 0.868 108 E CB -0.276 29.460 29.700 0.061 0.000 0.885 108 E HN 0.415 nan 8.360 nan 0.000 0.505 109 Q N 0.273 120.133 119.800 0.100 0.000 2.831 109 Q HA 0.267 4.608 4.340 0.000 0.000 0.366 109 Q C 0.147 176.211 176.000 0.107 0.000 0.899 109 Q CA -0.141 55.725 55.803 0.105 0.000 0.987 109 Q CB 0.794 29.617 28.738 0.142 0.000 1.382 109 Q HN 0.033 nan 8.270 nan 0.000 0.403 110 K N 0.933 121.382 120.400 0.081 0.000 2.515 110 K HA -0.091 4.229 4.320 0.000 0.000 0.196 110 K C 1.149 177.794 176.600 0.075 0.000 1.038 110 K CA 0.779 57.111 56.287 0.075 0.000 0.967 110 K CB 0.162 32.695 32.500 0.055 0.000 0.780 110 K HN 0.441 nan 8.250 nan 0.000 0.483 111 N N 0.717 119.462 118.700 0.075 0.000 2.336 111 N HA -0.018 4.723 4.740 0.000 0.000 0.189 111 N C 0.152 175.698 175.510 0.061 0.000 1.113 111 N CA 0.221 53.316 53.050 0.074 0.000 0.858 111 N CB 0.273 38.803 38.487 0.071 0.000 0.970 111 N HN 0.113 nan 8.380 nan 0.000 0.471 112 I N 1.894 122.513 120.570 0.082 0.000 2.359 112 I HA 0.309 4.479 4.170 0.000 0.000 0.284 112 I C -0.407 175.801 176.117 0.152 0.000 1.018 112 I CA -0.622 60.733 61.300 0.092 0.000 1.173 112 I CB 1.389 39.422 38.000 0.056 0.000 1.326 112 I HN -0.191 nan 8.210 nan 0.000 0.462 113 L N 7.102 128.403 121.223 0.130 0.000 2.334 113 L HA 0.748 5.088 4.340 0.000 0.000 0.275 113 L C -0.095 176.907 176.870 0.220 0.000 1.036 113 L CA -0.970 53.964 54.840 0.156 0.000 0.807 113 L CB 1.848 43.946 42.059 0.064 0.000 1.231 113 L HN 0.394 nan 8.230 nan 0.000 0.438 114 V N 0.862 120.924 119.914 0.247 0.000 3.102 114 V HA 0.882 5.003 4.120 0.000 0.000 0.312 114 V C -0.883 175.350 176.094 0.232 0.000 1.135 114 V CA -0.703 61.742 62.300 0.242 0.000 1.022 114 V CB 2.297 34.245 31.823 0.208 0.000 1.056 114 V HN 0.541 nan 8.190 nan 0.000 0.436 115 V N 0.645 120.666 119.914 0.179 0.000 3.225 115 V HA 0.925 5.045 4.120 0.000 0.000 0.293 115 V C 0.163 176.288 176.094 0.052 0.000 1.405 115 V CA 0.815 63.160 62.300 0.075 0.000 1.038 115 V CB 1.732 33.556 31.823 0.001 0.000 1.123 115 V HN 2.760 nan 8.190 nan 0.000 0.447 116 G N 4.357 113.157 108.800 -0.001 0.000 2.663 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.686 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.686 116 G C -2.883 172.036 174.900 0.032 0.000 1.288 116 G CA -0.295 44.821 45.100 0.027 0.000 0.836 116 G HN 0.937 nan 8.290 nan 0.000 0.584 117 P HA 0.479 nan 4.420 nan 0.000 0.268 117 P C 0.078 177.421 177.300 0.072 0.000 1.204 117 P CA 0.541 63.703 63.100 0.102 0.000 0.768 117 P CB 1.266 33.084 31.700 0.196 0.000 0.842 118 V N -0.532 119.449 119.914 0.111 0.000 3.087 118 V HA 0.525 4.645 4.120 0.000 0.000 0.306 118 V C -3.032 173.203 176.094 0.235 0.000 1.187 118 V CA -3.215 59.191 62.300 0.177 0.000 0.999 118 V CB 1.425 33.347 31.823 0.165 0.000 1.049 118 V HN 0.198 nan 8.190 nan 0.000 0.431 119 P HA 0.152 nan 4.420 nan 0.000 0.260 119 P C 1.078 178.479 177.300 0.169 0.000 1.185 119 P CA 1.002 64.192 63.100 0.151 0.000 0.763 119 P CB 0.729 32.465 31.700 0.060 0.000 0.776 120 G N 3.769 112.675 108.800 0.177 0.000 2.471 120 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 120 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 120 G C 1.273 176.312 174.900 0.232 0.000 1.125 120 G CA 0.369 45.634 45.100 0.275 0.000 0.775 120 G HN 0.417 nan 8.290 nan 0.000 0.548 121 K N -0.010 120.460 120.400 0.116 0.000 2.057 121 K HA -0.049 4.271 4.320 0.000 0.000 0.207 121 K C 2.300 178.851 176.600 -0.081 0.000 1.049 121 K CA 1.344 57.639 56.287 0.013 0.000 0.931 121 K CB -0.060 32.434 32.500 -0.009 0.000 0.714 121 K HN 0.245 nan 8.250 nan 0.000 0.440 122 K N -0.484 119.788 120.400 -0.213 0.000 2.352 122 K HA 0.007 4.327 4.320 0.000 0.000 0.194 122 K C 0.092 176.396 176.600 -0.493 0.000 1.038 122 K CA 0.413 56.430 56.287 -0.449 0.000 1.023 122 K CB 0.563 32.610 32.500 -0.754 0.000 0.840 122 K HN 0.075 nan 8.250 nan 0.000 0.519 123 Y N -0.103 120.242 120.300 0.075 0.000 2.716 123 Y HA 0.238 4.788 4.550 0.000 0.000 0.260 123 Y C 1.427 177.395 175.900 0.113 0.000 1.141 123 Y CA -0.579 57.569 58.100 0.079 0.000 1.168 123 Y CB 0.463 38.965 38.460 0.069 0.000 1.189 123 Y HN -0.053 nan 8.280 nan 0.000 0.549 124 S N 0.447 116.279 115.700 0.221 0.000 2.440 124 S HA -0.163 4.307 4.470 0.000 0.000 0.238 124 S C 0.704 175.410 174.600 0.177 0.000 1.010 124 S CA 1.109 59.443 58.200 0.222 0.000 0.972 124 S CB -0.034 63.236 63.200 0.117 0.000 0.774 124 S HN 0.616 nan 8.310 nan 0.000 0.501 125 E N 0.019 120.315 120.200 0.159 0.000 2.234 125 E HA 0.505 4.856 4.350 0.000 0.000 0.266 125 E C -1.274 175.418 176.600 0.155 0.000 0.877 125 E CA -0.525 55.948 56.400 0.122 0.000 0.758 125 E CB 1.118 30.863 29.700 0.076 0.000 1.170 125 E HN 0.311 nan 8.360 nan 0.000 0.415 126 M N 2.928 122.597 119.600 0.115 0.000 2.530 126 M HA 0.452 4.933 4.480 0.000 0.000 0.307 126 M C -1.196 175.146 176.300 0.070 0.000 1.161 126 M CA -1.180 54.195 55.300 0.126 0.000 0.903 126 M CB 2.408 35.101 32.600 0.155 0.000 1.711 126 M HN 0.220 nan 8.290 nan 0.000 0.451 127 V N 3.059 123.031 119.914 0.097 0.000 2.409 127 V HA 0.516 4.636 4.120 0.000 0.000 0.291 127 V C -0.619 175.485 176.094 0.017 0.000 1.020 127 V CA -0.745 61.571 62.300 0.025 0.000 0.848 127 V CB 1.908 33.745 31.823 0.024 0.000 0.990 127 V HN 0.650 nan 8.190 nan 0.000 0.430 128 V N 6.875 126.677 119.914 -0.187 0.000 2.384 128 V HA 0.484 4.604 4.120 0.000 0.000 0.287 128 V C -2.368 173.506 176.094 -0.367 0.000 1.020 128 V CA -1.952 60.062 62.300 -0.476 0.000 0.850 128 V CB 2.032 33.398 31.823 -0.761 0.000 0.987 128 V HN 0.726 nan 8.190 nan 0.000 0.436 129 P HA 0.454 nan 4.420 nan 0.000 0.292 129 P C -1.097 175.993 177.300 -0.350 0.000 1.326 129 P CA -0.168 62.768 63.100 -0.274 0.000 0.787 129 P CB 1.307 32.924 31.700 -0.139 0.000 0.903 130 I N 4.412 124.643 120.570 -0.565 0.000 2.493 130 I HA 0.372 4.542 4.170 0.000 0.000 0.298 130 I C 0.250 176.127 176.117 -0.400 0.000 0.998 130 I CA -1.308 59.655 61.300 -0.561 0.000 1.137 130 I CB 1.644 39.118 38.000 -0.876 0.000 1.310 130 I HN 0.225 nan 8.210 nan 0.000 0.445 131 L N 5.567 126.717 121.223 -0.122 0.000 2.276 131 L HA 0.382 4.722 4.340 0.000 0.000 0.286 131 L C 0.580 177.462 176.870 0.020 0.000 1.024 131 L CA -0.026 54.806 54.840 -0.015 0.000 0.826 131 L CB 0.941 42.978 42.059 -0.036 0.000 1.211 131 L HN 0.768 nan 8.230 nan 0.000 0.422 132 S N 6.483 122.252 115.700 0.114 0.000 2.568 132 S HA 0.480 4.950 4.470 0.000 0.000 0.282 132 S C -2.325 172.042 174.600 -0.389 0.000 1.338 132 S CA -0.773 57.269 58.200 -0.264 0.000 1.045 132 S CB 0.231 63.362 63.200 -0.113 0.000 0.873 132 S HN 0.616 nan 8.310 nan 0.000 0.516 133 P HA 0.398 nan 4.420 nan 0.000 0.297 133 P C -1.224 175.918 177.300 -0.265 0.000 1.307 133 P CA -0.338 62.529 63.100 -0.388 0.000 0.773 133 P CB 0.576 32.016 31.700 -0.434 0.000 1.265 134 D N -0.705 119.587 120.400 -0.180 0.000 2.476 134 D HA 0.267 4.908 4.640 0.000 0.000 0.251 134 D C -2.068 174.152 176.300 -0.133 0.000 1.291 134 D CA -2.262 51.666 54.000 -0.120 0.000 0.939 134 D CB 1.403 42.173 40.800 -0.050 0.000 1.221 134 D HN -0.071 nan 8.370 nan 0.000 0.567 135 P HA -0.071 nan 4.420 nan 0.000 0.218 135 P C 1.028 178.291 177.300 -0.062 0.000 1.148 135 P CA 0.950 63.900 63.100 -0.250 0.000 0.822 135 P CB 0.262 31.544 31.700 -0.698 0.000 0.784 136 A N -1.013 121.829 122.820 0.036 0.000 2.259 136 A HA -0.157 4.163 4.320 0.000 0.000 0.212 136 A C 1.792 179.395 177.584 0.031 0.000 1.178 136 A CA 1.517 53.604 52.037 0.083 0.000 0.734 136 A CB -0.786 18.283 19.000 0.115 0.000 0.774 136 A HN 0.235 nan 8.150 nan 0.000 0.481 137 K N -2.045 118.354 120.400 -0.001 0.000 2.556 137 K HA 0.094 4.414 4.320 0.000 0.000 0.201 137 K C -0.009 176.581 176.600 -0.018 0.000 1.423 137 K CA -0.191 56.092 56.287 -0.007 0.000 1.010 137 K CB 0.275 32.767 32.500 -0.013 0.000 1.409 137 K HN 0.242 nan 8.250 nan 0.000 0.538 138 N N 2.567 121.244 118.700 -0.039 0.000 2.426 138 N HA 0.031 4.771 4.740 0.000 0.000 0.257 138 N C 0.359 175.848 175.510 -0.035 0.000 1.002 138 N CA 0.051 53.077 53.050 -0.041 0.000 0.942 138 N CB 1.256 39.705 38.487 -0.064 0.000 1.112 138 N HN 0.143 nan 8.380 nan 0.000 0.499 139 K N 2.512 122.904 120.400 -0.014 0.000 2.365 139 K HA 0.034 4.354 4.320 0.000 0.000 0.199 139 K C 0.391 176.992 176.600 0.002 0.000 1.045 139 K CA 0.849 57.134 56.287 -0.003 0.000 0.962 139 K CB 0.218 32.722 32.500 0.007 0.000 0.759 139 K HN 0.314 nan 8.250 nan 0.000 0.469 140 N N 1.468 120.167 118.700 -0.002 0.000 2.467 140 N HA -0.010 4.730 4.740 0.000 0.000 0.184 140 N C 0.258 175.782 175.510 0.024 0.000 1.106 140 N CA 0.766 53.824 53.050 0.013 0.000 0.892 140 N CB 0.586 39.079 38.487 0.010 0.000 0.969 140 N HN 0.251 nan 8.380 nan 0.000 0.454 141 V N -2.947 116.965 119.914 -0.004 0.000 2.769 141 V HA 0.748 4.869 4.120 0.000 0.000 0.312 141 V C -0.037 176.050 176.094 -0.013 0.000 1.061 141 V CA -0.773 61.542 62.300 0.025 0.000 0.931 141 V CB 2.108 33.888 31.823 -0.071 0.000 1.010 141 V HN -0.118 nan 8.190 nan 0.000 0.433 142 S N 1.328 117.086 115.700 0.097 0.000 2.709 142 S HA 0.696 5.166 4.470 0.000 0.000 0.302 142 S C -1.005 173.518 174.600 -0.128 0.000 1.127 142 S CA -0.599 57.553 58.200 -0.081 0.000 0.905 142 S CB 1.558 64.773 63.200 0.025 0.000 1.151 142 S HN 0.707 nan 8.310 nan 0.000 0.510 143 Y N 2.439 122.782 120.300 0.072 0.000 2.724 143 Y HA 0.357 4.907 4.550 0.000 0.000 0.354 143 Y C 0.191 176.071 175.900 -0.034 0.000 1.270 143 Y CA -0.187 57.940 58.100 0.045 0.000 1.902 143 Y CB -0.847 37.623 38.460 0.017 0.000 1.981 143 Y HN 0.223 nan 8.280 nan 0.000 0.428 144 L N 0.227 121.406 121.223 -0.073 0.000 2.299 144 L HA 0.547 4.887 4.340 0.000 0.000 0.268 144 L C -0.009 176.671 176.870 -0.318 0.000 1.012 144 L CA -1.621 53.038 54.840 -0.301 0.000 0.816 144 L CB 1.280 42.951 42.059 -0.645 0.000 1.355 144 L HN 0.040 nan 8.230 nan 0.000 0.457 145 K N 0.511 120.725 120.400 -0.310 0.000 2.267 145 K HA 0.344 4.665 4.320 0.000 0.000 0.282 145 K C -1.717 174.715 176.600 -0.281 0.000 1.078 145 K CA -0.264 55.907 56.287 -0.193 0.000 0.903 145 K CB 0.413 32.844 32.500 -0.115 0.000 1.111 145 K HN 0.317 nan 8.250 nan 0.000 0.475 146 Y N 4.788 125.050 120.300 -0.063 0.000 2.420 146 Y HA 0.356 4.907 4.550 0.000 0.000 0.334 146 Y C -1.973 173.816 175.900 -0.186 0.000 1.094 146 Y CA -2.386 55.650 58.100 -0.107 0.000 1.126 146 Y CB 1.436 39.816 38.460 -0.133 0.000 1.217 146 Y HN 0.595 nan 8.280 nan 0.000 0.462 147 P HA 0.383 nan 4.420 nan 0.000 0.281 147 P C -0.880 176.141 177.300 -0.466 0.000 1.249 147 P CA -0.114 62.820 63.100 -0.278 0.000 0.810 147 P CB 1.806 33.339 31.700 -0.280 0.000 1.008 148 I N 2.361 122.577 120.570 -0.590 0.000 2.478 148 I HA 0.284 4.455 4.170 0.000 0.000 0.287 148 I C -0.677 175.138 176.117 -0.505 0.000 1.042 148 I CA -0.860 60.156 61.300 -0.473 0.000 1.067 148 I CB 1.494 39.344 38.000 -0.250 0.000 1.233 148 I HN 0.256 nan 8.210 nan 0.000 0.431 149 Y N 6.022 126.334 120.300 0.020 0.000 2.360 149 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 149 Y C -0.376 175.606 175.900 0.137 0.000 1.039 149 Y CA -0.805 57.328 58.100 0.055 0.000 1.109 149 Y CB 1.463 39.934 38.460 0.018 0.000 1.201 149 Y HN 0.389 nan 8.280 nan 0.000 0.458 150 F N 1.153 121.166 119.950 0.106 0.000 2.588 150 F HA 0.890 5.417 4.527 0.000 0.000 0.314 150 F C -0.547 175.268 175.800 0.025 0.000 1.069 150 F CA -1.371 56.657 58.000 0.047 0.000 0.931 150 F CB 2.351 41.349 39.000 -0.004 0.000 1.260 150 F HN 0.514 nan 8.300 nan 0.000 0.465 151 G N 1.951 110.114 108.800 -1.062 0.000 2.719 151 G HA2 0.543 4.503 3.960 0.000 0.000 0.284 151 G HA3 0.543 4.503 3.960 0.000 0.000 0.284 151 G C -1.400 172.882 174.900 -1.030 0.000 1.488 151 G CA -0.456 44.117 45.100 -0.879 0.000 1.139 151 G HN 1.036 nan 8.290 nan 0.000 0.552 152 G N 0.336 108.473 108.800 -1.105 0.000 2.495 152 G HA2 0.550 4.510 3.960 0.000 0.000 0.318 152 G HA3 0.550 4.510 3.960 0.000 0.000 0.318 152 G C -1.114 173.699 174.900 -0.145 0.000 1.257 152 G CA -0.761 44.085 45.100 -0.424 0.000 0.962 152 G HN 0.707 nan 8.290 nan 0.000 0.483 153 N N 0.087 118.800 118.700 0.022 0.000 2.240 153 N HA 0.691 5.432 4.740 0.000 0.000 0.302 153 N C -0.812 174.638 175.510 -0.100 0.000 1.106 153 N CA -0.784 52.256 53.050 -0.017 0.000 0.778 153 N CB 1.873 40.228 38.487 -0.220 0.000 1.431 153 N HN 0.396 nan 8.380 nan 0.000 0.479 154 R N 1.415 121.829 120.500 -0.144 0.000 2.538 154 R HA 0.720 5.060 4.340 0.000 0.000 0.292 154 R C -0.797 175.392 176.300 -0.185 0.000 1.008 154 R CA -0.382 55.579 56.100 -0.233 0.000 0.896 154 R CB 1.783 31.842 30.300 -0.402 0.000 1.187 154 R HN 0.925 nan 8.270 nan 0.000 0.440 155 G N 1.933 110.640 108.800 -0.155 0.000 2.690 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 155 G C -0.991 173.919 174.900 0.017 0.000 1.277 155 G CA -1.112 43.947 45.100 -0.068 0.000 0.799 155 G HN 0.533 nan 8.290 nan 0.000 0.613 156 R N 0.442 120.948 120.500 0.009 0.000 2.489 156 R HA 0.437 4.777 4.340 0.000 0.000 0.287 156 R C 1.356 177.617 176.300 -0.064 0.000 1.053 156 R CA 0.383 56.470 56.100 -0.022 0.000 1.036 156 R CB 0.526 30.804 30.300 -0.037 0.000 0.966 156 R HN 0.988 nan 8.270 nan 0.000 0.432 157 G N 1.903 110.549 108.800 -0.256 0.000 2.636 157 G HA2 0.091 4.051 3.960 0.000 0.000 0.246 157 G HA3 0.091 4.051 3.960 0.000 0.000 0.246 157 G C 0.909 175.547 174.900 -0.437 0.000 1.216 157 G CA -0.631 44.075 45.100 -0.658 0.000 0.854 157 G HN 0.574 nan 8.290 nan 0.000 0.572 158 L N -0.103 120.897 121.223 -0.371 0.000 2.529 158 L HA 0.241 4.582 4.340 0.000 0.000 0.223 158 L C 0.673 177.374 176.870 -0.283 0.000 1.113 158 L CA 0.209 54.893 54.840 -0.260 0.000 0.861 158 L CB -0.113 41.843 42.059 -0.170 0.000 1.012 158 L HN 0.270 nan 8.230 nan 0.000 0.461 159 V N -0.795 118.907 119.914 -0.353 0.000 2.686 159 V HA 0.420 4.540 4.120 0.000 0.000 0.306 159 V C -1.078 174.826 176.094 -0.317 0.000 1.065 159 V CA -0.638 61.505 62.300 -0.262 0.000 0.894 159 V CB 2.035 33.766 31.823 -0.155 0.000 1.004 159 V HN -0.015 nan 8.190 nan 0.000 0.424 160 Y N 5.843 126.074 120.300 -0.114 0.000 2.326 160 Y HA 0.422 4.972 4.550 0.000 0.000 0.324 160 Y C -1.326 174.439 175.900 -0.226 0.000 1.291 160 Y CA -1.531 56.466 58.100 -0.171 0.000 1.348 160 Y CB 0.631 39.016 38.460 -0.125 0.000 1.294 160 Y HN 0.458 nan 8.280 nan 0.000 0.525 161 P HA -0.177 nan 4.420 nan 0.000 0.218 161 P C 0.399 177.627 177.300 -0.119 0.000 1.146 161 P CA 1.937 64.904 63.100 -0.220 0.000 0.813 161 P CB 0.049 31.512 31.700 -0.396 0.000 0.778 162 D N -2.552 117.802 120.400 -0.078 0.000 2.363 162 D HA 0.078 4.718 4.640 0.000 0.000 0.220 162 D C 1.453 177.734 176.300 -0.031 0.000 0.994 162 D CA 0.852 54.817 54.000 -0.057 0.000 0.890 162 D CB -0.785 39.978 40.800 -0.061 0.000 0.906 162 D HN 0.194 nan 8.370 nan 0.000 0.530 163 G N -0.399 108.394 108.800 -0.013 0.000 2.194 163 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 163 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 163 G C 0.171 175.077 174.900 0.010 0.000 0.987 163 G CA 0.000 45.093 45.100 -0.011 0.000 0.635 163 G HN 0.434 nan 8.290 nan 0.000 0.520 164 K N 0.921 121.352 120.400 0.052 0.000 2.118 164 K HA 0.488 4.809 4.320 0.000 0.000 0.264 164 K C 0.558 177.242 176.600 0.139 0.000 1.000 164 K CA -0.441 55.890 56.287 0.074 0.000 0.929 164 K CB 1.015 33.552 32.500 0.062 0.000 1.021 164 K HN 0.155 nan 8.250 nan 0.000 0.463 165 K N 0.878 121.322 120.400 0.074 0.000 2.168 165 K HA 0.082 4.403 4.320 0.000 0.000 0.258 165 K C 0.472 177.184 176.600 0.186 0.000 1.010 165 K CA -0.270 56.037 56.287 0.033 0.000 0.929 165 K CB 0.977 33.406 32.500 -0.118 0.000 0.998 165 K HN 0.721 nan 8.250 nan 0.000 0.479 166 S N 0.130 115.893 115.700 0.105 0.000 2.690 166 S HA 0.100 4.570 4.470 0.000 0.000 0.285 166 S C 0.694 175.436 174.600 0.236 0.000 1.135 166 S CA -0.591 57.747 58.200 0.230 0.000 1.020 166 S CB 0.534 63.705 63.200 -0.049 0.000 1.159 166 S HN 0.736 nan 8.310 nan 0.000 0.534 167 N N -0.337 118.506 118.700 0.237 0.000 2.322 167 N HA 0.042 4.782 4.740 0.000 0.000 0.194 167 N C 0.039 175.680 175.510 0.218 0.000 1.126 167 N CA 0.043 53.255 53.050 0.269 0.000 0.845 167 N CB -0.794 37.791 38.487 0.164 0.000 0.976 167 N HN 0.565 nan 8.380 nan 0.000 0.475 168 N N -0.202 118.576 118.700 0.132 0.000 2.455 168 N HA 0.101 4.841 4.740 0.000 0.000 0.258 168 N C -1.141 174.403 175.510 0.056 0.000 1.158 168 N CA -0.103 52.993 53.050 0.077 0.000 0.893 168 N CB 0.127 38.625 38.487 0.018 0.000 1.173 168 N HN 0.230 nan 8.380 nan 0.000 0.503 169 T N -1.371 113.244 114.554 0.102 0.000 2.787 169 T HA 0.454 4.805 4.350 0.000 0.000 0.297 169 T C -0.783 173.955 174.700 0.062 0.000 1.221 169 T CA -0.704 61.405 62.100 0.016 0.000 1.006 169 T CB 0.572 69.375 68.868 -0.109 0.000 1.328 169 T HN -0.016 nan 8.240 nan 0.000 0.509 170 I N 2.672 123.236 120.570 -0.010 0.000 2.556 170 I HA 0.218 4.389 4.170 0.000 0.000 0.284 170 I C -0.785 175.290 176.117 -0.070 0.000 1.114 170 I CA -0.085 61.234 61.300 0.031 0.000 1.418 170 I CB 0.251 38.250 38.000 -0.002 0.000 1.394 170 I HN 0.520 nan 8.210 nan 0.000 0.552 171 Y N 5.258 125.565 120.300 0.011 0.000 2.341 171 Y HA 0.381 4.931 4.550 0.000 0.000 0.337 171 Y C 0.330 176.234 175.900 0.006 0.000 1.014 171 Y CA -0.661 57.448 58.100 0.014 0.000 1.111 171 Y CB 1.104 39.579 38.460 0.025 0.000 1.194 171 Y HN 0.507 nan 8.280 nan 0.000 0.462 172 N N 1.303 120.055 118.700 0.086 0.000 2.404 172 N HA 0.579 5.320 4.740 0.000 0.000 0.297 172 N C -0.798 174.749 175.510 0.062 0.000 1.163 172 N CA -0.807 52.275 53.050 0.055 0.000 0.864 172 N CB 1.942 40.436 38.487 0.010 0.000 1.247 172 N HN 0.683 nan 8.380 nan 0.000 0.510 173 A N 0.504 123.349 122.820 0.042 0.000 2.520 173 A HA 0.107 4.427 4.320 0.000 0.000 0.245 173 A C 1.296 178.898 177.584 0.030 0.000 1.072 173 A CA -0.004 52.055 52.037 0.036 0.000 0.761 173 A CB -0.069 18.944 19.000 0.022 0.000 1.004 173 A HN 0.744 nan 8.150 nan 0.000 0.499 174 S N 1.530 117.250 115.700 0.034 0.000 2.527 174 S HA 0.436 4.907 4.470 0.000 0.000 0.222 174 S C 0.661 175.271 174.600 0.018 0.000 0.985 174 S CA 0.659 58.874 58.200 0.026 0.000 0.921 174 S CB -0.305 62.914 63.200 0.032 0.000 0.772 174 S HN 1.961 nan 8.310 nan 0.000 0.529 175 A N 0.135 122.965 122.820 0.016 0.000 2.602 175 A HA 0.837 5.157 4.320 0.000 0.000 0.290 175 A C -0.863 176.727 177.584 0.010 0.000 1.114 175 A CA -0.512 51.532 52.037 0.011 0.000 0.683 175 A CB 0.663 19.670 19.000 0.011 0.000 1.281 175 A HN 0.862 nan 8.150 nan 0.000 0.416 176 A N -0.285 122.539 122.820 0.007 0.000 2.309 176 A HA 0.886 5.206 4.320 0.000 0.000 0.298 176 A C 0.503 178.089 177.584 0.005 0.000 1.165 176 A CA 0.382 52.422 52.037 0.005 0.000 0.821 176 A CB 0.409 19.411 19.000 0.004 0.000 1.102 176 A HN 2.679 nan 8.150 nan 0.000 0.500 177 G N 0.758 109.561 108.800 0.004 0.000 2.327 177 G HA2 0.379 4.340 3.960 0.000 0.000 0.291 177 G HA3 0.379 4.340 3.960 0.000 0.000 0.291 177 G C -1.235 173.666 174.900 0.002 0.000 1.290 177 G CA -0.718 44.384 45.100 0.003 0.000 0.857 177 G HN 0.790 nan 8.290 nan 0.000 0.520 178 K N 0.066 120.467 120.400 0.002 0.000 2.172 178 K HA 0.581 4.901 4.320 0.000 0.000 0.276 178 K C -0.111 176.489 176.600 0.000 0.000 1.013 178 K CA -0.695 55.592 56.287 -0.000 0.000 0.913 178 K CB 0.817 33.318 32.500 -0.000 0.000 1.055 178 K HN 0.345 nan 8.250 nan 0.000 0.461 179 I N 6.164 126.732 120.570 -0.003 0.000 2.347 179 I HA -0.050 4.120 4.170 0.000 0.000 0.294 179 I C 1.464 177.580 176.117 -0.002 0.000 1.090 179 I CA -0.338 60.960 61.300 -0.003 0.000 1.314 179 I CB 0.933 38.926 38.000 -0.011 0.000 1.423 179 I HN 0.563 nan 8.210 nan 0.000 0.503 180 V N 3.756 123.671 119.914 0.002 0.000 2.788 180 V HA 0.344 4.465 4.120 0.000 0.000 0.251 180 V C 0.827 176.925 176.094 0.006 0.000 1.068 180 V CA 0.871 63.173 62.300 0.004 0.000 1.090 180 V CB -0.407 31.419 31.823 0.006 0.000 0.710 180 V HN 0.717 nan 8.190 nan 0.000 0.467 181 A N -0.446 122.378 122.820 0.008 0.000 2.594 181 A HA 0.795 5.116 4.320 0.000 0.000 0.296 181 A C -1.222 176.373 177.584 0.019 0.000 1.061 181 A CA -0.533 51.512 52.037 0.013 0.000 0.689 181 A CB 1.266 20.276 19.000 0.017 0.000 1.280 181 A HN 0.302 nan 8.150 nan 0.000 0.406 182 I N 2.130 122.716 120.570 0.027 0.000 2.493 182 I HA 0.299 4.470 4.170 0.000 0.000 0.279 182 I C -0.488 175.688 176.117 0.099 0.000 1.045 182 I CA -0.212 61.117 61.300 0.047 0.000 1.106 182 I CB 2.079 40.077 38.000 -0.003 0.000 1.216 182 I HN 0.582 nan 8.210 nan 0.000 0.459 183 T N 4.805 119.428 114.554 0.115 0.000 2.767 183 T HA 0.576 4.926 4.350 0.000 0.000 0.284 183 T C 0.372 175.157 174.700 0.141 0.000 0.973 183 T CA -0.459 61.704 62.100 0.105 0.000 0.996 183 T CB 1.564 70.465 68.868 0.055 0.000 0.927 183 T HN 0.597 nan 8.240 nan 0.000 0.456 184 A N 3.430 126.311 122.820 0.103 0.000 2.371 184 A HA 0.577 4.898 4.320 0.000 0.000 0.257 184 A C -0.327 177.188 177.584 -0.115 0.000 1.089 184 A CA -0.527 51.469 52.037 -0.069 0.000 0.794 184 A CB 0.009 18.959 19.000 -0.083 0.000 1.029 184 A HN 0.626 nan 8.150 nan 0.000 0.488 185 L N 2.210 123.307 121.223 -0.210 0.000 2.289 185 L HA 0.401 4.742 4.340 0.000 0.000 0.285 185 L C 1.241 178.034 176.870 -0.127 0.000 1.049 185 L CA 0.802 55.561 54.840 -0.135 0.000 0.804 185 L CB 0.239 42.220 42.059 -0.130 0.000 1.195 185 L HN 1.064 nan 8.230 nan 0.000 0.428 186 S N 1.908 117.560 115.700 -0.080 0.000 3.276 186 S HA -0.295 4.175 4.470 0.000 0.000 0.600 186 S C 1.164 175.718 174.600 -0.078 0.000 2.832 186 S CA 1.527 59.688 58.200 -0.065 0.000 4.020 186 S CB -0.351 62.815 63.200 -0.056 0.000 0.685 186 S HN 0.870 nan 8.310 nan 0.000 1.252 187 E N -0.578 119.582 120.200 -0.067 0.000 2.617 187 E HA 0.173 4.524 4.350 0.000 0.000 0.208 187 E C 1.318 177.882 176.600 -0.060 0.000 0.888 187 E CA 0.352 56.713 56.400 -0.065 0.000 1.485 187 E CB 0.142 29.815 29.700 -0.044 0.000 1.482 187 E HN 0.318 nan 8.360 nan 0.000 0.813 188 K N 1.243 121.612 120.400 -0.051 0.000 2.335 188 K HA 0.126 4.447 4.320 0.000 0.000 0.195 188 K C 1.906 178.477 176.600 -0.048 0.000 1.058 188 K CA 0.970 57.232 56.287 -0.041 0.000 0.988 188 K CB 0.287 32.770 32.500 -0.029 0.000 0.880 188 K HN -0.102 nan 8.250 nan 0.000 0.513 189 K N -0.191 120.174 120.400 -0.059 0.000 2.228 189 K HA 0.104 4.424 4.320 0.000 0.000 0.202 189 K C 0.429 176.974 176.600 -0.093 0.000 1.051 189 K CA 0.863 57.112 56.287 -0.063 0.000 0.960 189 K CB -0.182 32.283 32.500 -0.059 0.000 0.743 189 K HN 0.258 nan 8.250 nan 0.000 0.458 190 G N -0.366 108.357 108.800 -0.130 0.000 2.907 190 G HA2 0.067 4.028 3.960 0.000 0.000 0.242 190 G HA3 0.067 4.028 3.960 0.000 0.000 0.242 190 G C 0.426 175.162 174.900 -0.273 0.000 1.448 190 G CA -0.312 44.667 45.100 -0.201 0.000 0.911 190 G HN 1.019 nan 8.290 nan 0.000 0.553 191 G N -2.161 106.379 108.800 -0.434 0.000 2.615 191 G HA2 0.443 4.404 3.960 0.000 0.000 0.218 191 G HA3 0.443 4.404 3.960 0.000 0.000 0.218 191 G C -0.383 174.028 174.900 -0.814 0.000 1.339 191 G CA 0.345 45.176 45.100 -0.447 0.000 0.884 191 G HN 2.018 nan 8.290 nan 0.000 0.559 192 F N -0.374 119.535 119.950 -0.068 0.000 2.686 192 F HA 0.663 5.191 4.527 0.001 0.000 0.311 192 F C -0.104 175.667 175.800 -0.048 0.000 1.128 192 F CA -0.840 57.130 58.000 -0.049 0.000 0.946 192 F CB 2.049 41.022 39.000 -0.045 0.000 1.336 192 F HN 0.522 nan 8.300 nan 0.000 0.457 193 E N 1.130 121.439 120.200 0.180 0.000 2.191 193 E HA 0.575 4.925 4.350 0.000 0.000 0.263 193 E C -1.543 175.108 176.600 0.084 0.000 0.881 193 E CA -0.763 55.693 56.400 0.092 0.000 0.757 193 E CB 2.742 32.474 29.700 0.053 0.000 1.147 193 E HN 0.283 nan 8.360 nan 0.000 0.414 194 V N 2.950 122.898 119.914 0.056 0.000 2.311 194 V HA 0.169 4.289 4.120 0.000 0.000 0.275 194 V C -0.141 175.968 176.094 0.025 0.000 1.022 194 V CA -0.595 61.723 62.300 0.030 0.000 0.830 194 V CB 1.183 33.012 31.823 0.010 0.000 1.012 194 V HN 0.591 nan 8.190 nan 0.000 0.452 195 S N 6.375 122.087 115.700 0.021 0.000 2.499 195 S HA 0.602 5.072 4.470 0.000 0.000 0.275 195 S C -0.151 174.456 174.600 0.012 0.000 1.257 195 S CA -0.235 57.975 58.200 0.017 0.000 1.050 195 S CB 0.558 63.768 63.200 0.017 0.000 0.937 195 S HN 0.544 nan 8.310 nan 0.000 0.490 196 I N 2.539 123.116 120.570 0.012 0.000 2.382 196 I HA 0.272 4.443 4.170 0.000 0.000 0.286 196 I C 0.197 176.319 176.117 0.008 0.000 1.002 196 I CA -0.340 60.966 61.300 0.009 0.000 1.135 196 I CB 1.546 39.553 38.000 0.011 0.000 1.288 196 I HN 0.566 nan 8.210 nan 0.000 0.448 197 E N 7.506 127.710 120.200 0.006 0.000 2.105 197 E HA 0.219 4.569 4.350 0.000 0.000 0.285 197 E C -0.505 176.098 176.600 0.005 0.000 1.055 197 E CA -0.484 55.919 56.400 0.006 0.000 0.843 197 E CB 0.775 30.477 29.700 0.005 0.000 1.067 197 E HN 0.437 nan 8.360 nan 0.000 0.398 198 K N 2.019 122.422 120.400 0.005 0.000 2.118 198 K HA 0.193 4.514 4.320 0.000 0.000 0.240 198 K C 1.127 177.729 176.600 0.003 0.000 1.035 198 K CA 0.122 56.411 56.287 0.004 0.000 0.899 198 K CB 0.599 33.102 32.500 0.005 0.000 1.085 198 K HN 0.562 nan 8.250 nan 0.000 0.498 199 A N 1.650 124.472 122.820 0.003 0.000 1.917 199 A HA -0.252 4.068 4.320 0.000 0.000 0.219 199 A C 1.639 179.224 177.584 0.002 0.000 1.182 199 A CA 2.293 54.331 52.037 0.002 0.000 0.633 199 A CB -1.153 17.849 19.000 0.002 0.000 0.819 199 A HN 0.973 nan 8.150 nan 0.000 0.448 200 N N -1.554 117.147 118.700 0.003 0.000 2.575 200 N HA 0.248 4.988 4.740 0.000 0.000 0.192 200 N C 1.077 176.589 175.510 0.003 0.000 1.200 200 N CA 0.906 53.958 53.050 0.002 0.000 0.897 200 N CB -0.092 38.396 38.487 0.002 0.000 0.990 200 N HN 0.655 nan 8.380 nan 0.000 0.449 201 G N 0.474 109.275 108.800 0.003 0.000 2.267 201 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 201 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 201 G C -0.208 174.694 174.900 0.004 0.000 0.998 201 G CA 0.156 45.258 45.100 0.003 0.000 0.620 201 G HN 0.561 nan 8.290 nan 0.000 0.529 202 E N 0.252 120.454 120.200 0.004 0.000 2.414 202 E HA 0.380 4.730 4.350 0.000 0.000 0.263 202 E C -0.160 176.444 176.600 0.006 0.000 1.000 202 E CA 0.042 56.445 56.400 0.005 0.000 0.914 202 E CB 1.731 31.434 29.700 0.005 0.000 0.948 202 E HN 0.151 nan 8.360 nan 0.000 0.444 203 V N 4.339 124.257 119.914 0.007 0.000 2.357 203 V HA 0.151 4.271 4.120 0.000 0.000 0.284 203 V C 0.233 176.333 176.094 0.010 0.000 1.018 203 V CA -0.658 61.647 62.300 0.008 0.000 0.841 203 V CB 1.169 32.997 31.823 0.008 0.000 0.991 203 V HN 0.493 nan 8.190 nan 0.000 0.437 204 V N 4.156 124.077 119.914 0.012 0.000 2.837 204 V HA 0.804 4.924 4.120 0.000 0.000 0.310 204 V C -0.316 175.789 176.094 0.018 0.000 1.059 204 V CA -0.521 61.788 62.300 0.015 0.000 1.004 204 V CB 1.927 33.760 31.823 0.016 0.000 1.045 204 V HN 0.450 nan 8.190 nan 0.000 0.465 205 V N 2.257 122.184 119.914 0.021 0.000 2.443 205 V HA 0.437 4.557 4.120 0.000 0.000 0.293 205 V C -1.073 175.041 176.094 0.032 0.000 1.021 205 V CA -0.303 62.012 62.300 0.025 0.000 0.848 205 V CB 1.364 33.201 31.823 0.022 0.000 0.998 205 V HN 1.022 nan 8.190 nan 0.000 0.424 206 D N 4.055 124.478 120.400 0.038 0.000 2.280 206 D HA 0.363 5.003 4.640 0.000 0.000 0.243 206 D C -0.020 176.309 176.300 0.049 0.000 1.129 206 D CA -0.190 53.842 54.000 0.052 0.000 0.848 206 D CB 1.132 41.968 40.800 0.061 0.000 1.107 206 D HN 0.396 nan 8.370 nan 0.000 0.471 207 K N 2.409 122.838 120.400 0.048 0.000 2.258 207 K HA 0.481 4.801 4.320 0.000 0.000 0.284 207 K C -0.164 176.422 176.600 -0.023 0.000 1.051 207 K CA -0.351 55.951 56.287 0.024 0.000 0.923 207 K CB 1.360 33.873 32.500 0.022 0.000 1.046 207 K HN 0.365 nan 8.250 nan 0.000 0.474 208 I N 5.673 126.206 120.570 -0.062 0.000 2.410 208 I HA 0.267 4.437 4.170 0.000 0.000 0.286 208 I C -2.031 173.979 176.117 -0.179 0.000 1.009 208 I CA -2.485 58.672 61.300 -0.239 0.000 1.111 208 I CB 1.822 39.746 38.000 -0.127 0.000 1.262 208 I HN 0.438 nan 8.210 nan 0.000 0.443 209 P HA 0.211 nan 4.420 nan 0.000 0.274 209 P C -0.375 176.861 177.300 -0.106 0.000 1.256 209 P CA -0.322 62.692 63.100 -0.144 0.000 0.795 209 P CB 0.937 32.583 31.700 -0.091 0.000 1.038 210 A N -0.074 122.700 122.820 -0.076 0.000 2.448 210 A HA 0.493 4.813 4.320 0.000 0.000 0.239 210 A C 1.238 178.825 177.584 0.005 0.000 1.080 210 A CA 0.964 52.973 52.037 -0.047 0.000 0.779 210 A CB -1.143 17.821 19.000 -0.061 0.000 1.026 210 A HN 0.867 nan 8.150 nan 0.000 0.499 211 G N 0.049 108.872 108.800 0.039 0.000 2.882 211 G HA2 -0.099 3.861 3.960 0.000 0.000 0.198 211 G HA3 -0.099 3.861 3.960 0.000 0.000 0.198 211 G C -2.375 172.573 174.900 0.079 0.000 1.977 211 G CA 0.012 45.148 45.100 0.059 0.000 1.541 211 G HN 0.977 nan 8.290 nan 0.000 0.567 212 P HA 0.446 nan 4.420 nan 0.000 0.281 212 P C -1.281 176.076 177.300 0.095 0.000 1.249 212 P CA -0.005 63.151 63.100 0.094 0.000 0.810 212 P CB 1.295 33.070 31.700 0.124 0.000 1.008 213 D N 1.476 121.915 120.400 0.066 0.000 2.193 213 D HA 0.311 4.951 4.640 0.000 0.000 0.249 213 D C 0.563 176.836 176.300 -0.045 0.000 1.034 213 D CA -0.399 53.622 54.000 0.034 0.000 0.902 213 D CB 1.330 42.148 40.800 0.029 0.000 1.182 213 D HN 0.254 nan 8.370 nan 0.000 0.436 214 L N 1.336 122.455 121.223 -0.174 0.000 2.452 214 L HA 0.231 4.572 4.340 0.000 0.000 0.267 214 L C 1.482 178.275 176.870 -0.127 0.000 1.188 214 L CA -0.094 54.611 54.840 -0.226 0.000 0.821 214 L CB 0.549 42.336 42.059 -0.454 0.000 1.102 214 L HN 0.465 nan 8.230 nan 0.000 0.470 215 I N -0.039 120.476 120.570 -0.092 0.000 4.225 215 I HA 0.232 4.402 4.170 0.000 0.000 0.327 215 I C -0.080 176.003 176.117 -0.056 0.000 1.422 215 I CA -0.432 60.834 61.300 -0.057 0.000 1.150 215 I CB 0.748 38.731 38.000 -0.027 0.000 1.192 215 I HN 0.304 nan 8.210 nan 0.000 0.440 216 V N -0.014 119.853 119.914 -0.079 0.000 3.113 216 V HA 0.761 4.881 4.120 0.000 0.000 0.316 216 V C -0.658 175.388 176.094 -0.080 0.000 1.125 216 V CA -0.591 61.671 62.300 -0.064 0.000 1.026 216 V CB 1.905 33.696 31.823 -0.054 0.000 1.080 216 V HN 0.436 nan 8.190 nan 0.000 0.444 217 K N -0.494 119.872 120.400 -0.057 0.000 2.533 217 K HA 0.560 4.880 4.320 0.000 0.000 0.272 217 K C -1.004 175.575 176.600 -0.035 0.000 0.985 217 K CA -0.828 55.427 56.287 -0.053 0.000 0.876 217 K CB 2.241 34.717 32.500 -0.041 0.000 1.452 217 K HN 0.725 nan 8.250 nan 0.000 0.439 218 E N 0.016 120.200 120.200 -0.027 0.000 2.452 218 E HA 0.111 4.461 4.350 0.000 0.000 0.261 218 E C 0.661 177.254 176.600 -0.012 0.000 0.987 218 E CA 1.411 57.802 56.400 -0.015 0.000 0.926 218 E CB 0.265 29.961 29.700 -0.008 0.000 0.934 218 E HN 0.908 nan 8.360 nan 0.000 0.452 219 G N 2.588 111.384 108.800 -0.008 0.000 2.258 219 G HA2 -0.343 3.618 3.960 0.000 0.000 0.233 219 G HA3 -0.343 3.618 3.960 0.000 0.000 0.233 219 G C 0.341 175.236 174.900 -0.007 0.000 1.006 219 G CA 0.285 45.381 45.100 -0.006 0.000 0.620 219 G HN 0.566 nan 8.290 nan 0.000 0.511 220 Q N 1.369 121.163 119.800 -0.011 0.000 2.327 220 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 220 Q C -0.442 175.553 176.000 -0.008 0.000 0.952 220 Q CA 0.399 56.196 55.803 -0.011 0.000 0.884 220 Q CB 0.499 29.227 28.738 -0.016 0.000 1.224 220 Q HN 0.222 nan 8.270 nan 0.000 0.422 221 T N 3.468 118.019 114.554 -0.006 0.000 2.829 221 T HA 0.514 4.864 4.350 0.000 0.000 0.282 221 T C -0.699 173.998 174.700 -0.003 0.000 0.990 221 T CA -0.603 61.495 62.100 -0.004 0.000 1.028 221 T CB 1.145 70.012 68.868 -0.002 0.000 0.951 221 T HN 0.527 nan 8.240 nan 0.000 0.460 222 V N 1.537 121.450 119.914 -0.002 0.000 3.001 222 V HA 0.677 4.797 4.120 0.000 0.000 0.314 222 V C -0.809 175.286 176.094 0.001 0.000 1.099 222 V CA -1.200 61.100 62.300 -0.001 0.000 0.989 222 V CB 1.876 33.699 31.823 -0.000 0.000 1.040 222 V HN 0.803 nan 8.190 nan 0.000 0.434 223 Q N 1.425 121.226 119.800 0.002 0.000 2.205 223 Q HA 0.753 5.093 4.340 0.000 0.000 0.249 223 Q C 0.185 176.187 176.000 0.004 0.000 0.948 223 Q CA -0.464 55.340 55.803 0.002 0.000 0.895 223 Q CB 1.879 30.618 28.738 0.001 0.000 1.249 223 Q HN 1.205 nan 8.270 nan 0.000 0.458 224 A N 1.455 124.277 122.820 0.004 0.000 2.498 224 A HA 0.024 4.345 4.320 0.000 0.000 0.239 224 A C 0.497 178.083 177.584 0.004 0.000 1.068 224 A CA 0.494 52.534 52.037 0.005 0.000 0.766 224 A CB 0.015 19.017 19.000 0.004 0.000 1.003 224 A HN 0.957 nan 8.150 nan 0.000 0.497 225 D N -0.859 119.544 120.400 0.006 0.000 3.028 225 D HA -0.161 4.479 4.640 0.000 0.000 0.207 225 D C 0.419 176.722 176.300 0.004 0.000 1.100 225 D CA 1.673 55.675 54.000 0.003 0.000 0.995 225 D CB -0.971 39.828 40.800 -0.003 0.000 1.108 225 D HN 0.936 nan 8.370 nan 0.000 0.421 226 Q N 1.189 120.993 119.800 0.007 0.000 2.314 226 Q HA 0.282 4.622 4.340 0.000 0.000 0.258 226 Q C -2.310 173.698 176.000 0.014 0.000 0.954 226 Q CA -1.111 54.696 55.803 0.007 0.000 0.890 226 Q CB 1.137 29.878 28.738 0.005 0.000 1.210 226 Q HN 0.058 nan 8.270 nan 0.000 0.410 227 P HA -0.063 nan 4.420 nan 0.000 0.267 227 P C -0.306 177.008 177.300 0.024 0.000 1.205 227 P CA 0.548 63.662 63.100 0.023 0.000 0.765 227 P CB 0.713 32.423 31.700 0.017 0.000 0.828 228 L N 1.726 122.975 121.223 0.043 0.000 2.556 228 L HA 0.118 4.459 4.340 0.000 0.000 0.226 228 L C 1.425 178.299 176.870 0.007 0.000 1.089 228 L CA 0.651 55.504 54.840 0.022 0.000 0.864 228 L CB 0.006 42.087 42.059 0.036 0.000 1.067 228 L HN 0.486 nan 8.230 nan 0.000 0.477 229 T N -3.390 111.192 114.554 0.046 0.000 2.864 229 T HA 0.367 4.718 4.350 0.000 0.000 0.289 229 T C -0.211 174.516 174.700 0.045 0.000 1.082 229 T CA -0.958 61.165 62.100 0.038 0.000 1.009 229 T CB 1.927 70.846 68.868 0.086 0.000 1.234 229 T HN 0.035 nan 8.240 nan 0.000 0.526 230 N N 0.763 119.486 118.700 0.040 0.000 2.374 230 N HA 0.214 4.954 4.740 0.000 0.000 0.284 230 N C -0.575 174.967 175.510 0.054 0.000 1.280 230 N CA -0.620 52.453 53.050 0.037 0.000 0.963 230 N CB -0.239 38.266 38.487 0.030 0.000 1.141 230 N HN 0.704 nan 8.380 nan 0.000 0.565 231 N N 0.256 118.982 118.700 0.043 0.000 2.546 231 N HA 0.276 5.016 4.740 0.000 0.000 0.238 231 N C -1.808 173.730 175.510 0.048 0.000 0.984 231 N CA -2.040 51.036 53.050 0.044 0.000 0.935 231 N CB 0.724 39.228 38.487 0.028 0.000 1.122 231 N HN 0.387 nan 8.380 nan 0.000 0.510 232 P HA -0.108 nan 4.420 nan 0.000 0.218 232 P C 0.062 177.391 177.300 0.049 0.000 1.149 232 P CA 0.410 63.547 63.100 0.060 0.000 0.817 232 P CB 0.107 31.855 31.700 0.079 0.000 0.785 233 N N 1.153 119.877 118.700 0.041 0.000 2.294 233 N HA -0.020 4.721 4.740 0.000 0.000 0.263 233 N C 0.792 176.322 175.510 0.033 0.000 1.281 233 N CA 0.491 53.560 53.050 0.031 0.000 0.846 233 N CB 0.401 38.900 38.487 0.020 0.000 1.061 233 N HN -0.056 nan 8.380 nan 0.000 0.478 234 V N 0.754 120.688 119.914 0.032 0.000 3.398 234 V HA 0.546 4.667 4.120 0.000 0.000 0.298 234 V C 0.988 177.097 176.094 0.025 0.000 1.496 234 V CA 0.312 62.636 62.300 0.040 0.000 1.044 234 V CB -0.033 31.823 31.823 0.055 0.000 0.880 234 V HN 0.506 nan 8.190 nan 0.000 0.443 235 G N -0.055 108.747 108.800 0.003 0.000 2.543 235 G HA2 0.757 4.717 3.960 0.000 0.000 0.267 235 G HA3 0.757 4.717 3.960 0.000 0.000 0.267 235 G C 0.019 174.923 174.900 0.007 0.000 1.406 235 G CA -0.322 44.757 45.100 -0.034 0.000 1.048 235 G HN 1.336 nan 8.290 nan 0.000 0.548 236 G N -2.410 106.395 108.800 0.008 0.000 2.355 236 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 236 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 236 G C -2.042 172.909 174.900 0.084 0.000 1.507 236 G CA -0.656 44.479 45.100 0.057 0.000 0.823 236 G HN 0.809 nan 8.290 nan 0.000 0.569 237 F N 0.398 120.312 119.950 -0.059 0.000 2.561 237 F HA 0.887 5.415 4.527 0.000 0.000 0.321 237 F C 0.272 176.023 175.800 -0.082 0.000 1.065 237 F CA -0.052 57.886 58.000 -0.103 0.000 0.934 237 F CB 2.378 41.327 39.000 -0.086 0.000 1.215 237 F HN 0.968 nan 8.300 nan 0.000 0.471 238 G N 3.196 111.324 108.800 -1.121 0.000 2.718 238 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 238 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 238 G C -2.297 171.975 174.900 -1.046 0.000 1.421 238 G CA -0.828 43.804 45.100 -0.779 0.000 0.902 238 G HN 0.650 nan 8.290 nan 0.000 0.501 239 Q N -0.846 118.619 119.800 -0.558 0.000 2.413 239 Q HA 0.774 5.115 4.340 0.000 0.000 0.276 239 Q C -0.724 175.202 176.000 -0.123 0.000 1.099 239 Q CA -1.042 54.535 55.803 -0.376 0.000 0.814 239 Q CB 2.847 31.468 28.738 -0.195 0.000 1.379 239 Q HN 0.947 nan 8.270 nan 0.000 0.436 240 A N 1.491 124.322 122.820 0.017 0.000 2.594 240 A HA 0.693 5.013 4.320 0.000 0.000 0.295 240 A C -1.517 176.149 177.584 0.137 0.000 1.071 240 A CA -0.670 51.428 52.037 0.102 0.000 0.685 240 A CB 1.809 20.914 19.000 0.175 0.000 1.285 240 A HN 0.664 nan 8.150 nan 0.000 0.405 241 E N -0.392 119.859 120.200 0.084 0.000 2.359 241 E HA 0.849 5.199 4.350 0.000 0.000 0.266 241 E C -0.265 176.321 176.600 -0.022 0.000 0.920 241 E CA -0.465 55.955 56.400 0.034 0.000 0.788 241 E CB 2.268 32.002 29.700 0.057 0.000 1.279 241 E HN 0.740 nan 8.360 nan 0.000 0.438 242 T N -0.493 114.008 114.554 -0.088 0.000 2.653 242 T HA 0.504 4.854 4.350 0.000 0.000 0.306 242 T C -1.984 172.636 174.700 -0.133 0.000 1.426 242 T CA -0.680 61.367 62.100 -0.088 0.000 1.008 242 T CB 0.913 69.740 68.868 -0.069 0.000 1.692 242 T HN 0.614 nan 8.240 nan 0.000 0.483 243 E N 0.370 120.506 120.200 -0.107 0.000 2.423 243 E HA 0.745 5.095 4.350 0.000 0.000 0.280 243 E C -1.562 174.985 176.600 -0.090 0.000 1.030 243 E CA -1.013 55.320 56.400 -0.112 0.000 0.812 243 E CB 2.246 31.894 29.700 -0.087 0.000 1.313 243 E HN 0.667 nan 8.360 nan 0.000 0.456 244 I N 1.144 121.666 120.570 -0.081 0.000 2.722 244 I HA 0.404 4.574 4.170 0.000 0.000 0.295 244 I C -1.655 174.456 176.117 -0.010 0.000 1.161 244 I CA -1.143 60.111 61.300 -0.076 0.000 1.032 244 I CB 2.127 40.040 38.000 -0.146 0.000 1.244 244 I HN 0.487 nan 8.210 nan 0.000 0.421 245 V N 7.088 126.993 119.914 -0.016 0.000 2.407 245 V HA 0.280 4.400 4.120 0.000 0.000 0.278 245 V C -0.247 175.887 176.094 0.067 0.000 1.037 245 V CA -0.604 61.709 62.300 0.021 0.000 0.900 245 V CB 1.461 33.280 31.823 -0.006 0.000 0.983 245 V HN 0.473 nan 8.190 nan 0.000 0.459 246 L N 6.496 127.814 121.223 0.158 0.000 2.282 246 L HA 0.394 4.734 4.340 0.000 0.000 0.287 246 L C 0.459 177.448 176.870 0.198 0.000 1.075 246 L CA 0.370 55.321 54.840 0.185 0.000 0.839 246 L CB 0.475 42.700 42.059 0.278 0.000 1.219 246 L HN 0.699 nan 8.230 nan 0.000 0.434 247 Q N 3.218 123.097 119.800 0.131 0.000 2.479 247 Q HA 0.020 4.360 4.340 0.000 0.000 0.267 247 Q C -0.132 175.985 176.000 0.195 0.000 1.071 247 Q CA 0.551 56.424 55.803 0.116 0.000 0.935 247 Q CB 0.505 29.268 28.738 0.042 0.000 1.295 247 Q HN 0.703 nan 8.270 nan 0.000 0.476 248 N N 1.512 120.206 118.700 -0.010 0.000 2.569 248 N HA 0.295 5.035 4.740 0.000 0.000 0.254 248 N C -2.523 172.868 175.510 -0.199 0.000 1.004 248 N CA -1.632 51.223 53.050 -0.324 0.000 0.904 248 N CB 0.868 38.894 38.487 -0.769 0.000 1.165 248 N HN 0.293 nan 8.380 nan 0.000 0.513 249 P HA 0.083 nan 4.420 nan 0.000 0.267 249 P C -1.409 175.835 177.300 -0.092 0.000 1.201 249 P CA -0.198 62.864 63.100 -0.064 0.000 0.775 249 P CB 0.748 32.435 31.700 -0.021 0.000 0.854 250 A N 2.122 124.903 122.820 -0.064 0.000 2.522 250 A HA 0.496 4.816 4.320 0.000 0.000 0.285 250 A C 0.144 177.704 177.584 -0.040 0.000 1.198 250 A CA -0.759 51.240 52.037 -0.063 0.000 0.742 250 A CB 0.712 19.672 19.000 -0.066 0.000 1.176 250 A HN 0.643 nan 8.150 nan 0.000 0.444 251 R N 0.000 120.479 120.500 -0.034 0.000 2.786 251 R HA 0.000 4.340 4.340 0.000 0.000 0.208 251 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 251 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535