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 1ze3_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQEQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.821 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 2 V N 1.144 120.896 119.914 -0.269 0.000 2.394 2 V HA 0.720 4.840 4.120 0.000 0.000 0.282 2 V C 0.510 176.526 176.094 -0.129 0.000 1.031 2 V CA 0.113 62.275 62.300 -0.231 0.000 0.881 2 V CB 0.698 32.296 31.823 -0.376 0.000 0.982 2 V HN 1.351 nan 8.190 nan 0.000 0.451 3 A N 5.512 128.290 122.820 -0.070 0.000 2.374 3 A HA 0.881 5.201 4.320 0.000 0.000 0.317 3 A C -0.762 176.806 177.584 -0.027 0.000 1.094 3 A CA -0.704 51.306 52.037 -0.045 0.000 0.765 3 A CB 1.128 20.111 19.000 -0.028 0.000 1.268 3 A HN 0.768 nan 8.150 nan 0.000 0.438 4 L N 1.284 122.492 121.223 -0.025 0.000 2.399 4 L HA 0.426 4.766 4.340 0.000 0.000 0.266 4 L C 1.591 178.455 176.870 -0.010 0.000 1.114 4 L CA -0.207 54.624 54.840 -0.016 0.000 0.804 4 L CB 1.301 43.345 42.059 -0.025 0.000 1.146 4 L HN 0.944 nan 8.230 nan 0.000 0.451 5 G N 0.912 109.710 108.800 -0.005 0.000 2.813 5 G HA2 0.363 4.323 3.960 0.000 0.000 0.209 5 G HA3 0.363 4.323 3.960 0.000 0.000 0.209 5 G C 0.302 175.199 174.900 -0.005 0.000 1.150 5 G CA 0.701 45.799 45.100 -0.003 0.000 0.785 5 G HN 0.670 nan 8.290 nan 0.000 0.535 6 A N -1.066 121.747 122.820 -0.012 0.000 2.587 6 A HA 0.623 4.943 4.320 0.000 0.000 0.293 6 A C 0.552 178.119 177.584 -0.028 0.000 1.087 6 A CA 0.315 52.343 52.037 -0.015 0.000 0.692 6 A CB 0.739 19.727 19.000 -0.020 0.000 1.291 6 A HN 0.345 nan 8.150 nan 0.000 0.407 7 T N -1.760 112.776 114.554 -0.031 0.000 3.105 7 T HA 0.445 4.795 4.350 0.000 0.000 0.253 7 T C 0.343 174.990 174.700 -0.089 0.000 1.047 7 T CA 0.356 62.431 62.100 -0.042 0.000 0.944 7 T CB -0.535 68.320 68.868 -0.022 0.000 1.016 7 T HN 1.240 nan 8.240 nan 0.000 0.544 8 R N -0.995 119.437 120.500 -0.114 0.000 2.825 8 R HA 0.544 4.884 4.340 0.000 0.000 0.274 8 R C -2.702 173.501 176.300 -0.162 0.000 1.026 8 R CA -0.873 55.103 56.100 -0.206 0.000 0.867 8 R CB 0.864 30.999 30.300 -0.276 0.000 1.268 8 R HN 0.006 nan 8.270 nan 0.000 0.491 9 V N 2.878 122.669 119.914 -0.205 0.000 2.525 9 V HA 0.430 4.550 4.120 0.000 0.000 0.299 9 V C -0.337 175.702 176.094 -0.091 0.000 1.034 9 V CA -0.907 61.323 62.300 -0.117 0.000 0.863 9 V CB 1.814 33.586 31.823 -0.085 0.000 0.999 9 V HN 0.545 nan 8.190 nan 0.000 0.423 10 I N 4.866 125.421 120.570 -0.025 0.000 2.297 10 I HA 0.273 4.443 4.170 0.000 0.000 0.291 10 I C -0.571 175.581 176.117 0.058 0.000 1.033 10 I CA -0.462 60.870 61.300 0.054 0.000 1.253 10 I CB 0.739 38.762 38.000 0.040 0.000 1.396 10 I HN 0.616 nan 8.210 nan 0.000 0.476 11 Y N 9.264 129.563 120.300 -0.002 0.000 2.518 11 Y HA 0.416 4.966 4.550 -0.000 0.000 0.344 11 Y C -2.232 173.664 175.900 -0.007 0.000 0.982 11 Y CA -2.732 55.383 58.100 0.025 0.000 1.234 11 Y CB 0.966 39.468 38.460 0.069 0.000 1.114 11 Y HN 0.408 nan 8.280 nan 0.000 0.515 12 P HA 0.148 nan 4.420 nan 0.000 0.271 12 P C -0.877 176.462 177.300 0.065 0.000 1.226 12 P CA -0.013 63.072 63.100 -0.025 0.000 0.765 12 P CB 0.732 32.391 31.700 -0.068 0.000 0.835 13 A N 3.710 126.488 122.820 -0.069 0.000 2.540 13 A HA 0.416 4.736 4.320 0.000 0.000 0.239 13 A C 1.595 179.249 177.584 0.115 0.000 1.061 13 A CA 0.997 53.045 52.037 0.019 0.000 0.758 13 A CB -1.177 17.735 19.000 -0.148 0.000 0.991 13 A HN 0.842 nan 8.150 nan 0.000 0.502 14 G N 0.541 109.462 108.800 0.202 0.000 2.254 14 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 14 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 14 G C 0.292 175.266 174.900 0.124 0.000 1.003 14 G CA 0.202 45.380 45.100 0.130 0.000 0.622 14 G HN 0.846 nan 8.290 nan 0.000 0.507 15 Q N 0.452 120.330 119.800 0.131 0.000 2.337 15 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 15 Q C 1.240 177.324 176.000 0.141 0.000 1.002 15 Q CA 0.220 56.041 55.803 0.029 0.000 0.888 15 Q CB 1.556 30.151 28.738 -0.237 0.000 1.222 15 Q HN 0.372 nan 8.270 nan 0.000 0.400 16 K N 1.868 122.315 120.400 0.079 0.000 2.155 16 K HA -0.142 4.179 4.320 0.000 0.000 0.203 16 K C 0.287 176.986 176.600 0.164 0.000 1.052 16 K CA 1.309 57.662 56.287 0.110 0.000 0.948 16 K CB 0.439 32.972 32.500 0.055 0.000 0.728 16 K HN 0.744 nan 8.250 nan 0.000 0.448 17 Q N -2.111 117.741 119.800 0.087 0.000 2.756 17 Q HA 0.391 4.731 4.340 0.000 0.000 0.295 17 Q C -1.419 174.527 176.000 -0.089 0.000 0.903 17 Q CA -1.108 54.764 55.803 0.114 0.000 0.768 17 Q CB 1.309 30.102 28.738 0.093 0.000 1.472 17 Q HN -0.226 nan 8.270 nan 0.000 0.416 18 E N 0.482 120.673 120.200 -0.015 0.000 2.393 18 E HA 0.426 4.776 4.350 0.000 0.000 0.273 18 E C -1.290 175.316 176.600 0.011 0.000 0.918 18 E CA -0.640 55.706 56.400 -0.091 0.000 0.773 18 E CB 2.484 32.090 29.700 -0.158 0.000 1.275 18 E HN 0.605 nan 8.360 nan 0.000 0.451 19 Q N 0.548 120.341 119.800 -0.011 0.000 2.359 19 Q HA 0.721 5.061 4.340 0.000 0.000 0.275 19 Q C -0.978 175.023 176.000 0.002 0.000 1.082 19 Q CA -1.135 54.670 55.803 0.004 0.000 0.849 19 Q CB 2.507 31.241 28.738 -0.007 0.000 1.377 19 Q HN 0.192 nan 8.270 nan 0.000 0.452 20 L N 0.739 121.967 121.223 0.008 0.000 2.528 20 L HA 0.656 4.997 4.340 0.000 0.000 0.267 20 L C -1.539 175.338 176.870 0.013 0.000 0.961 20 L CA -0.265 54.578 54.840 0.006 0.000 0.866 20 L CB 1.696 43.759 42.059 0.007 0.000 1.248 20 L HN 0.755 nan 8.230 nan 0.000 0.404 21 A N 4.403 127.227 122.820 0.008 0.000 2.388 21 A HA 0.695 5.015 4.320 0.000 0.000 0.257 21 A C -0.768 176.832 177.584 0.028 0.000 1.095 21 A CA -0.298 51.748 52.037 0.014 0.000 0.791 21 A CB 0.638 19.642 19.000 0.007 0.000 1.029 21 A HN 0.624 nan 8.150 nan 0.000 0.489 22 V N 2.764 122.709 119.914 0.052 0.000 2.443 22 V HA 0.450 4.570 4.120 0.000 0.000 0.293 22 V C -0.152 175.983 176.094 0.068 0.000 1.021 22 V CA -0.334 62.009 62.300 0.073 0.000 0.848 22 V CB 1.657 33.579 31.823 0.166 0.000 0.998 22 V HN 0.937 nan 8.190 nan 0.000 0.424 23 T N 3.807 118.380 114.554 0.033 0.000 2.792 23 T HA 0.342 4.692 4.350 0.000 0.000 0.280 23 T C -0.250 174.459 174.700 0.016 0.000 0.990 23 T CA -0.457 61.662 62.100 0.031 0.000 0.960 23 T CB 1.196 70.076 68.868 0.019 0.000 0.939 23 T HN 0.594 nan 8.240 nan 0.000 0.439 24 N N 2.673 121.400 118.700 0.045 0.000 2.414 24 N HA 0.190 4.930 4.740 0.000 0.000 0.256 24 N C 0.510 176.058 175.510 0.062 0.000 1.029 24 N CA -0.484 52.595 53.050 0.049 0.000 0.948 24 N CB 0.521 39.088 38.487 0.132 0.000 1.102 24 N HN 0.374 nan 8.380 nan 0.000 0.496 25 N N 1.809 120.537 118.700 0.047 0.000 2.336 25 N HA 0.019 4.759 4.740 0.000 0.000 0.189 25 N C -1.009 174.544 175.510 0.072 0.000 1.113 25 N CA 0.268 53.347 53.050 0.048 0.000 0.858 25 N CB 0.380 38.884 38.487 0.028 0.000 0.970 25 N HN 0.572 nan 8.380 nan 0.000 0.471 26 D N 1.024 121.495 120.400 0.119 0.000 2.428 26 D HA 0.120 4.760 4.640 0.000 0.000 0.221 26 D C 0.979 177.339 176.300 0.101 0.000 1.123 26 D CA -0.133 53.943 54.000 0.127 0.000 0.869 26 D CB 1.037 41.963 40.800 0.211 0.000 1.032 26 D HN 0.118 nan 8.370 nan 0.000 0.506 27 E N 1.439 121.677 120.200 0.064 0.000 2.097 27 E HA -0.220 4.130 4.350 0.000 0.000 0.196 27 E C 1.299 177.919 176.600 0.034 0.000 1.000 27 E CA 0.955 57.383 56.400 0.047 0.000 0.804 27 E CB 0.070 29.790 29.700 0.033 0.000 0.740 27 E HN 0.360 nan 8.360 nan 0.000 0.454 28 N N 0.273 118.986 118.700 0.022 0.000 2.322 28 N HA -0.017 4.723 4.740 0.000 0.000 0.194 28 N C -0.393 175.100 175.510 -0.028 0.000 1.126 28 N CA 0.115 53.165 53.050 0.000 0.000 0.845 28 N CB 0.526 39.011 38.487 -0.003 0.000 0.976 28 N HN -0.177 nan 8.380 nan 0.000 0.475 29 S N -0.675 115.008 115.700 -0.029 0.000 2.578 29 S HA 0.540 5.010 4.470 0.000 0.000 0.301 29 S C -0.555 173.961 174.600 -0.141 0.000 1.091 29 S CA -0.572 57.543 58.200 -0.141 0.000 1.032 29 S CB 1.859 64.918 63.200 -0.235 0.000 1.064 29 S HN 0.165 nan 8.310 nan 0.000 0.508 30 T N 2.754 117.155 114.554 -0.255 0.000 2.809 30 T HA 0.553 4.903 4.350 0.000 0.000 0.284 30 T C -1.399 173.139 174.700 -0.269 0.000 0.992 30 T CA -0.226 61.788 62.100 -0.143 0.000 0.957 30 T CB 0.273 69.095 68.868 -0.076 0.000 0.942 30 T HN 0.435 nan 8.240 nan 0.000 0.439 31 Y N 1.537 121.834 120.300 -0.004 0.000 2.524 31 Y HA 0.687 5.238 4.550 0.001 0.000 0.344 31 Y C -0.367 175.492 175.900 -0.068 0.000 1.012 31 Y CA -1.410 56.671 58.100 -0.031 0.000 1.068 31 Y CB 1.415 39.853 38.460 -0.037 0.000 1.249 31 Y HN 0.400 nan 8.280 nan 0.000 0.468 32 L N 4.017 125.296 121.223 0.094 0.000 2.287 32 L HA 0.525 4.865 4.340 0.000 0.000 0.287 32 L C -1.324 175.468 176.870 -0.130 0.000 1.022 32 L CA -0.653 54.164 54.840 -0.040 0.000 0.814 32 L CB 0.498 42.549 42.059 -0.014 0.000 1.217 32 L HN 0.381 nan 8.230 nan 0.000 0.420 33 I N 4.984 125.307 120.570 -0.412 0.000 2.312 33 I HA 0.340 4.510 4.170 0.000 0.000 0.290 33 I C -0.049 175.865 176.117 -0.338 0.000 1.008 33 I CA -0.192 60.805 61.300 -0.505 0.000 1.226 33 I CB 1.128 38.491 38.000 -1.062 0.000 1.371 33 I HN 0.684 nan 8.210 nan 0.000 0.468 34 Q N 5.196 124.953 119.800 -0.072 0.000 2.333 34 Q HA 0.533 4.873 4.340 0.000 0.000 0.265 34 Q C -1.292 174.861 176.000 0.256 0.000 0.989 34 Q CA -0.307 55.555 55.803 0.098 0.000 0.842 34 Q CB 1.449 30.267 28.738 0.134 0.000 1.262 34 Q HN 0.697 nan 8.270 nan 0.000 0.451 35 S N 3.820 119.690 115.700 0.282 0.000 2.542 35 S HA 0.802 5.272 4.470 0.000 0.000 0.293 35 S C -1.550 173.305 174.600 0.424 0.000 1.089 35 S CA -0.686 57.670 58.200 0.260 0.000 0.961 35 S CB 0.815 64.099 63.200 0.140 0.000 1.062 35 S HN 0.704 nan 8.310 nan 0.000 0.483 36 W N 0.034 121.372 121.300 0.063 0.000 3.066 36 W HA 0.771 5.430 4.660 -0.001 0.000 0.330 36 W C -2.392 174.186 176.519 0.097 0.000 1.253 36 W CA -1.054 56.335 57.345 0.074 0.000 1.187 36 W CB 0.301 29.796 29.460 0.060 0.000 1.434 36 W HN 0.422 nan 8.180 nan 0.000 0.572 37 V N 2.107 122.172 119.914 0.252 0.000 2.547 37 V HA 0.500 4.620 4.120 0.000 0.000 0.299 37 V C -0.363 175.935 176.094 0.340 0.000 1.040 37 V CA -0.732 61.682 62.300 0.191 0.000 0.913 37 V CB 1.445 33.389 31.823 0.202 0.000 0.992 37 V HN 0.642 nan 8.190 nan 0.000 0.449 38 E N 2.024 122.420 120.200 0.328 0.000 2.312 38 E HA 0.416 4.766 4.350 0.000 0.000 0.267 38 E C -0.962 175.860 176.600 0.370 0.000 0.894 38 E CA -0.822 55.788 56.400 0.350 0.000 0.773 38 E CB 1.999 31.874 29.700 0.291 0.000 1.241 38 E HN 0.887 nan 8.360 nan 0.000 0.432 39 N N 0.235 119.074 118.700 0.231 0.000 2.431 39 N HA 0.208 4.948 4.740 0.000 0.000 0.289 39 N C 0.681 176.199 175.510 0.014 0.000 1.277 39 N CA -0.080 52.935 53.050 -0.058 0.000 0.972 39 N CB 0.112 38.542 38.487 -0.096 0.000 1.143 39 N HN 0.448 nan 8.380 nan 0.000 0.578 40 A N -1.169 121.569 122.820 -0.137 0.000 2.076 40 A HA -0.145 4.176 4.320 0.000 0.000 0.220 40 A C 0.927 178.571 177.584 0.101 0.000 1.160 40 A CA 1.484 53.550 52.037 0.047 0.000 0.653 40 A CB -0.703 18.282 19.000 -0.026 0.000 0.801 40 A HN 0.675 nan 8.150 nan 0.000 0.455 41 D N -1.216 119.211 120.400 0.046 0.000 2.340 41 D HA 0.259 4.899 4.640 0.000 0.000 0.220 41 D C 1.363 177.681 176.300 0.030 0.000 1.039 41 D CA 1.015 55.038 54.000 0.037 0.000 0.866 41 D CB -0.043 40.772 40.800 0.025 0.000 0.913 41 D HN 0.559 nan 8.370 nan 0.000 0.523 42 G N 0.332 109.161 108.800 0.048 0.000 2.143 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 42 G C 0.273 175.218 174.900 0.074 0.000 0.991 42 G CA 0.293 45.402 45.100 0.014 0.000 0.689 42 G HN 0.285 nan 8.290 nan 0.000 0.522 43 V N 0.544 120.516 119.914 0.097 0.000 2.472 43 V HA 0.422 4.542 4.120 0.000 0.000 0.290 43 V C 1.036 177.230 176.094 0.167 0.000 1.037 43 V CA -0.851 61.512 62.300 0.105 0.000 0.908 43 V CB 1.776 33.642 31.823 0.072 0.000 0.985 43 V HN 0.428 nan 8.190 nan 0.000 0.454 44 K N 3.499 124.003 120.400 0.173 0.000 2.511 44 K HA 0.002 4.322 4.320 0.000 0.000 0.280 44 K C -0.471 176.249 176.600 0.200 0.000 1.008 44 K CA 0.523 56.948 56.287 0.231 0.000 1.050 44 K CB 0.210 32.790 32.500 0.132 0.000 0.889 44 K HN 0.824 nan 8.250 nan 0.000 0.484 45 D N 2.472 123.026 120.400 0.257 0.000 2.819 45 D HA 0.242 4.882 4.640 0.000 0.000 0.232 45 D C 0.037 176.466 176.300 0.214 0.000 1.160 45 D CA -0.524 53.623 54.000 0.245 0.000 0.858 45 D CB 1.860 42.877 40.800 0.362 0.000 1.610 45 D HN 0.717 nan 8.370 nan 0.000 0.481 46 G N 1.884 110.766 108.800 0.138 0.000 3.189 46 G HA2 -0.014 3.946 3.960 0.000 0.000 0.225 46 G HA3 -0.014 3.946 3.960 0.000 0.000 0.225 46 G C 1.214 176.107 174.900 -0.012 0.000 1.159 46 G CA -0.126 45.017 45.100 0.072 0.000 0.763 46 G HN 0.414 nan 8.290 nan 0.000 0.549 47 R N -0.871 119.620 120.500 -0.015 0.000 2.237 47 R HA 0.091 4.431 4.340 0.000 0.000 0.219 47 R C -0.408 175.527 176.300 -0.607 0.000 1.080 47 R CA 0.536 56.489 56.100 -0.246 0.000 0.995 47 R CB -0.033 30.183 30.300 -0.139 0.000 0.875 47 R HN 0.328 nan 8.270 nan 0.000 0.462 48 F N -0.330 119.423 119.950 -0.329 0.000 2.547 48 F HA 0.434 4.961 4.527 0.000 0.000 0.316 48 F C -0.204 175.510 175.800 -0.144 0.000 1.121 48 F CA -0.920 56.878 58.000 -0.337 0.000 0.911 48 F CB 1.559 40.257 39.000 -0.503 0.000 1.179 48 F HN -0.272 nan 8.300 nan 0.000 0.443 49 I N 3.891 124.492 120.570 0.053 0.000 2.377 49 I HA 0.466 4.636 4.170 0.000 0.000 0.293 49 I C -0.942 175.240 176.117 0.109 0.000 0.987 49 I CA -1.075 60.268 61.300 0.072 0.000 1.185 49 I CB 1.876 39.895 38.000 0.031 0.000 1.341 49 I HN 0.254 nan 8.210 nan 0.000 0.455 50 V N 5.923 125.907 119.914 0.117 0.000 2.448 50 V HA 0.631 4.751 4.120 0.000 0.000 0.295 50 V C -0.512 175.654 176.094 0.121 0.000 1.025 50 V CA 0.125 62.496 62.300 0.118 0.000 0.859 50 V CB 1.873 33.765 31.823 0.115 0.000 0.988 50 V HN 0.850 nan 8.190 nan 0.000 0.431 51 T N 8.161 122.778 114.554 0.105 0.000 2.933 51 T HA 0.618 4.968 4.350 0.000 0.000 0.305 51 T C -3.123 171.619 174.700 0.069 0.000 1.092 51 T CA -1.496 60.662 62.100 0.097 0.000 1.008 51 T CB 2.292 71.202 68.868 0.070 0.000 1.102 51 T HN 0.654 nan 8.240 nan 0.000 0.469 52 P HA 0.296 nan 4.420 nan 0.000 0.276 52 P C -2.205 175.257 177.300 0.271 0.000 1.235 52 P CA -1.404 61.784 63.100 0.146 0.000 0.772 52 P CB 0.977 32.742 31.700 0.110 0.000 0.871 53 P HA 0.044 nan 4.420 nan 0.000 0.233 53 P C 0.047 177.466 177.300 0.198 0.000 1.167 53 P CA 0.705 63.930 63.100 0.209 0.000 0.770 53 P CB 0.437 32.233 31.700 0.160 0.000 0.837 54 L N 0.463 121.818 121.223 0.221 0.000 2.639 54 L HA 0.504 4.844 4.340 0.000 0.000 0.264 54 L C -1.434 175.571 176.870 0.224 0.000 0.948 54 L CA -1.101 53.816 54.840 0.129 0.000 0.912 54 L CB 1.190 43.298 42.059 0.082 0.000 1.294 54 L HN -0.075 nan 8.230 nan 0.000 0.412 55 F N 3.075 123.063 119.950 0.063 0.000 2.713 55 F HA 0.971 5.498 4.527 0.000 0.000 0.311 55 F C -0.972 174.867 175.800 0.064 0.000 1.141 55 F CA -0.719 57.314 58.000 0.055 0.000 0.939 55 F CB 1.060 40.089 39.000 0.049 0.000 1.325 55 F HN 0.606 nan 8.300 nan 0.000 0.453 56 A N 2.753 125.719 122.820 0.244 0.000 2.312 56 A HA 0.828 5.148 4.320 0.000 0.000 0.326 56 A C -0.965 176.784 177.584 0.274 0.000 1.172 56 A CA -0.808 51.316 52.037 0.146 0.000 0.821 56 A CB 1.027 20.089 19.000 0.103 0.000 1.166 56 A HN 0.837 nan 8.150 nan 0.000 0.493 57 M N 2.446 122.172 119.600 0.210 0.000 2.125 57 M HA 0.309 4.789 4.480 0.000 0.000 0.321 57 M C -0.319 176.081 176.300 0.166 0.000 0.983 57 M CA -0.116 55.327 55.300 0.239 0.000 0.934 57 M CB 1.739 34.504 32.600 0.274 0.000 1.542 57 M HN 0.708 nan 8.290 nan 0.000 0.424 58 K N 3.072 123.546 120.400 0.123 0.000 2.281 58 K HA 0.617 4.937 4.320 0.000 0.000 0.272 58 K C 0.212 176.858 176.600 0.077 0.000 1.048 58 K CA 0.202 56.536 56.287 0.079 0.000 0.898 58 K CB 0.909 33.441 32.500 0.055 0.000 1.128 58 K HN 0.880 nan 8.250 nan 0.000 0.460 59 G N 2.969 111.815 108.800 0.075 0.000 2.741 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.222 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.222 59 G C -0.950 174.004 174.900 0.090 0.000 1.364 59 G CA -0.501 44.642 45.100 0.071 0.000 0.866 59 G HN 0.688 nan 8.290 nan 0.000 0.555 60 K N 0.884 121.326 120.400 0.070 0.000 2.378 60 K HA 0.478 4.798 4.320 0.000 0.000 0.288 60 K C 0.580 177.215 176.600 0.058 0.000 1.057 60 K CA 0.653 56.979 56.287 0.066 0.000 0.971 60 K CB -0.080 32.450 32.500 0.049 0.000 0.975 60 K HN 0.875 nan 8.250 nan 0.000 0.475 61 K N 1.966 122.405 120.400 0.065 0.000 2.658 61 K HA 0.204 4.525 4.320 0.000 0.000 0.293 61 K C -1.733 174.901 176.600 0.057 0.000 1.026 61 K CA -1.106 55.214 56.287 0.055 0.000 0.871 61 K CB 1.085 33.621 32.500 0.061 0.000 1.524 61 K HN 0.468 nan 8.250 nan 0.000 0.400 62 E N 1.146 121.370 120.200 0.040 0.000 2.187 62 E HA 0.349 4.699 4.350 0.000 0.000 0.268 62 E C -1.422 175.189 176.600 0.019 0.000 0.896 62 E CA -0.759 55.662 56.400 0.035 0.000 0.766 62 E CB 1.567 31.278 29.700 0.018 0.000 1.142 62 E HN 0.532 nan 8.360 nan 0.000 0.408 63 N N 1.460 120.176 118.700 0.026 0.000 2.269 63 N HA 0.390 5.130 4.740 0.000 0.000 0.304 63 N C -1.583 173.893 175.510 -0.056 0.000 1.072 63 N CA -0.414 52.600 53.050 -0.060 0.000 0.802 63 N CB 2.273 40.686 38.487 -0.124 0.000 1.348 63 N HN 0.236 nan 8.380 nan 0.000 0.484 64 T N 1.654 116.145 114.554 -0.106 0.000 2.771 64 T HA 0.465 4.815 4.350 0.000 0.000 0.281 64 T C -0.121 174.534 174.700 -0.074 0.000 0.982 64 T CA -0.488 61.576 62.100 -0.061 0.000 0.978 64 T CB 0.406 69.246 68.868 -0.047 0.000 0.930 64 T HN 0.127 nan 8.240 nan 0.000 0.447 65 L N 3.665 124.882 121.223 -0.009 0.000 2.307 65 L HA 0.549 4.889 4.340 0.000 0.000 0.282 65 L C 0.585 177.472 176.870 0.028 0.000 1.051 65 L CA -0.800 54.054 54.840 0.024 0.000 0.804 65 L CB 1.127 43.236 42.059 0.083 0.000 1.197 65 L HN 0.397 nan 8.230 nan 0.000 0.431 66 R N 3.601 124.124 120.500 0.039 0.000 2.460 66 R HA 0.633 4.973 4.340 0.000 0.000 0.303 66 R C -0.993 175.366 176.300 0.098 0.000 0.968 66 R CA -0.589 55.546 56.100 0.058 0.000 0.889 66 R CB 1.804 32.132 30.300 0.046 0.000 1.123 66 R HN 0.491 nan 8.270 nan 0.000 0.455 67 I N 4.720 125.378 120.570 0.146 0.000 2.362 67 I HA 0.318 4.488 4.170 0.000 0.000 0.289 67 I C -0.523 175.794 176.117 0.334 0.000 0.994 67 I CA -0.590 60.840 61.300 0.216 0.000 1.158 67 I CB 1.250 39.388 38.000 0.229 0.000 1.315 67 I HN 0.310 nan 8.210 nan 0.000 0.451 68 L N 4.739 126.106 121.223 0.239 0.000 2.329 68 L HA 0.459 4.799 4.340 0.000 0.000 0.279 68 L C -0.311 176.540 176.870 -0.032 0.000 1.014 68 L CA -0.878 54.070 54.840 0.181 0.000 0.814 68 L CB 1.680 43.787 42.059 0.080 0.000 1.257 68 L HN 0.487 nan 8.230 nan 0.000 0.424 69 D N 2.580 122.891 120.400 -0.148 0.000 2.358 69 D HA 0.313 4.953 4.640 0.000 0.000 0.258 69 D C 0.097 176.097 176.300 -0.500 0.000 1.223 69 D CA 0.041 53.646 54.000 -0.659 0.000 0.886 69 D CB 1.664 42.254 40.800 -0.350 0.000 1.120 69 D HN 0.638 nan 8.370 nan 0.000 0.482 70 A N 3.012 125.413 122.820 -0.699 0.000 2.643 70 A HA 0.168 4.488 4.320 0.000 0.000 0.295 70 A C 1.269 178.593 177.584 -0.433 0.000 1.065 70 A CA 0.008 51.799 52.037 -0.409 0.000 0.986 70 A CB -0.282 18.549 19.000 -0.281 0.000 1.212 70 A HN 0.558 nan 8.150 nan 0.000 0.516 71 T N -3.096 111.124 114.554 -0.557 0.000 3.081 71 T HA 0.022 4.373 4.350 0.000 0.000 0.255 71 T C 0.701 175.250 174.700 -0.251 0.000 1.113 71 T CA 0.793 62.624 62.100 -0.449 0.000 1.082 71 T CB -0.870 67.626 68.868 -0.622 0.000 0.939 71 T HN 0.607 nan 8.240 nan 0.000 0.506 72 N N 2.284 120.865 118.700 -0.198 0.000 2.725 72 N HA -0.214 4.526 4.740 0.000 0.000 0.249 72 N C -0.582 174.878 175.510 -0.083 0.000 1.103 72 N CA 0.283 53.266 53.050 -0.112 0.000 0.707 72 N CB -1.249 37.185 38.487 -0.090 0.000 1.043 72 N HN 0.434 nan 8.380 nan 0.000 0.553 73 N N -1.244 117.401 118.700 -0.091 0.000 2.741 73 N HA -0.203 4.537 4.740 0.000 0.000 0.251 73 N C 0.302 175.791 175.510 -0.034 0.000 1.112 73 N CA 1.137 54.168 53.050 -0.032 0.000 0.750 73 N CB -0.656 37.835 38.487 0.006 0.000 1.119 73 N HN 0.559 nan 8.380 nan 0.000 0.561 74 Q N 0.018 119.772 119.800 -0.077 0.000 2.424 74 Q HA 0.203 4.543 4.340 0.000 0.000 0.204 74 Q C 1.085 177.066 176.000 -0.032 0.000 0.933 74 Q CA 0.351 56.126 55.803 -0.047 0.000 0.929 74 Q CB 0.501 29.209 28.738 -0.049 0.000 1.037 74 Q HN 0.546 nan 8.270 nan 0.000 0.511 75 L N 2.041 123.219 121.223 -0.074 0.000 2.452 75 L HA 0.161 4.501 4.340 0.000 0.000 0.267 75 L C -1.924 174.998 176.870 0.087 0.000 1.188 75 L CA -1.814 53.016 54.840 -0.017 0.000 0.821 75 L CB -0.214 41.747 42.059 -0.164 0.000 1.102 75 L HN -0.129 nan 8.230 nan 0.000 0.470 76 P HA -0.058 nan 4.420 nan 0.000 0.265 76 P C -0.300 177.085 177.300 0.142 0.000 1.187 76 P CA 0.119 63.276 63.100 0.095 0.000 0.766 76 P CB 0.388 32.131 31.700 0.071 0.000 0.820 77 Q N 1.667 121.519 119.800 0.088 0.000 2.282 77 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 77 Q C 0.393 176.402 176.000 0.015 0.000 0.878 77 Q CA 0.538 56.388 55.803 0.079 0.000 0.944 77 Q CB 0.285 29.062 28.738 0.065 0.000 1.100 77 Q HN 0.593 nan 8.270 nan 0.000 0.509 78 D N -0.306 120.088 120.400 -0.010 0.000 2.469 78 D HA 0.041 4.681 4.640 0.000 0.000 0.215 78 D C 0.437 176.667 176.300 -0.117 0.000 1.154 78 D CA -0.131 53.833 54.000 -0.061 0.000 0.832 78 D CB 0.578 41.347 40.800 -0.052 0.000 1.008 78 D HN 0.148 nan 8.370 nan 0.000 0.506 79 R N -0.944 119.497 120.500 -0.098 0.000 2.712 79 R HA 0.431 4.772 4.340 0.000 0.000 0.272 79 R C -1.177 175.080 176.300 -0.072 0.000 1.032 79 R CA -0.810 55.193 56.100 -0.162 0.000 0.874 79 R CB 1.059 31.265 30.300 -0.157 0.000 1.256 79 R HN -0.221 nan 8.270 nan 0.000 0.468 80 E N 0.854 120.988 120.200 -0.109 0.000 2.373 80 E HA 0.257 4.607 4.350 0.000 0.000 0.263 80 E C -0.674 176.083 176.600 0.261 0.000 1.073 80 E CA -0.215 56.228 56.400 0.073 0.000 0.894 80 E CB 1.426 31.145 29.700 0.031 0.000 1.008 80 E HN 0.392 nan 8.360 nan 0.000 0.420 81 S N 1.315 117.255 115.700 0.401 0.000 2.513 81 S HA 0.380 4.850 4.470 0.000 0.000 0.299 81 S C -1.089 173.709 174.600 0.329 0.000 1.087 81 S CA -0.725 57.717 58.200 0.403 0.000 1.012 81 S CB 1.029 64.495 63.200 0.442 0.000 1.044 81 S HN 0.328 nan 8.310 nan 0.000 0.485 82 L N 3.569 124.814 121.223 0.037 0.000 2.295 82 L HA 0.779 5.119 4.340 0.000 0.000 0.285 82 L C -1.642 174.968 176.870 -0.433 0.000 1.035 82 L CA 0.139 54.817 54.840 -0.269 0.000 0.806 82 L CB 0.160 41.799 42.059 -0.699 0.000 1.214 82 L HN 0.567 nan 8.230 nan 0.000 0.426 83 F N 2.576 122.322 119.950 -0.341 0.000 2.650 83 F HA 0.606 5.133 4.527 -0.000 0.000 0.320 83 F C -1.213 174.308 175.800 -0.465 0.000 1.091 83 F CA -0.275 57.580 58.000 -0.241 0.000 0.962 83 F CB 1.620 40.495 39.000 -0.208 0.000 1.363 83 F HN 0.372 nan 8.300 nan 0.000 0.482 84 W N 2.435 123.758 121.300 0.038 0.000 2.785 84 W HA 0.677 5.337 4.660 0.000 0.000 0.333 84 W C -0.976 175.462 176.519 -0.135 0.000 1.062 84 W CA -0.653 56.638 57.345 -0.091 0.000 1.233 84 W CB 1.490 30.887 29.460 -0.105 0.000 1.413 84 W HN -0.047 nan 8.180 nan 0.000 0.489 85 M N 3.749 123.364 119.600 0.026 0.000 2.209 85 M HA 0.312 4.793 4.480 0.000 0.000 0.355 85 M C -0.533 175.633 176.300 -0.224 0.000 1.171 85 M CA -0.208 55.027 55.300 -0.107 0.000 1.069 85 M CB 0.815 33.353 32.600 -0.103 0.000 1.622 85 M HN 0.419 nan 8.290 nan 0.000 0.459 86 N N 2.644 121.038 118.700 -0.510 0.000 2.399 86 N HA 0.497 5.237 4.740 0.000 0.000 0.284 86 N C -1.473 173.633 175.510 -0.674 0.000 1.025 86 N CA -0.339 52.214 53.050 -0.829 0.000 0.885 86 N CB 2.804 40.150 38.487 -1.901 0.000 1.339 86 N HN 0.292 nan 8.380 nan 0.000 0.487 87 V N 2.210 121.904 119.914 -0.367 0.000 2.409 87 V HA 0.299 4.419 4.120 0.000 0.000 0.290 87 V C 0.035 176.071 176.094 -0.096 0.000 1.017 87 V CA -0.744 61.456 62.300 -0.167 0.000 0.841 87 V CB 1.873 33.641 31.823 -0.091 0.000 1.003 87 V HN 0.522 nan 8.190 nan 0.000 0.426 88 K N 3.734 124.145 120.400 0.018 0.000 2.235 88 K HA 0.784 5.104 4.320 0.000 0.000 0.266 88 K C -0.238 176.364 176.600 0.003 0.000 0.980 88 K CA -0.476 55.855 56.287 0.073 0.000 0.849 88 K CB 1.548 34.205 32.500 0.262 0.000 1.098 88 K HN 0.773 nan 8.250 nan 0.000 0.445 89 A N 6.451 129.247 122.820 -0.039 0.000 2.341 89 A HA 0.383 4.703 4.320 0.000 0.000 0.326 89 A C -0.389 177.240 177.584 0.075 0.000 1.402 89 A CA -0.737 51.250 52.037 -0.084 0.000 0.957 89 A CB -0.162 18.641 19.000 -0.327 0.000 1.151 89 A HN 0.788 nan 8.150 nan 0.000 0.533 90 I N 5.586 126.233 120.570 0.128 0.000 2.325 90 I HA 0.265 4.435 4.170 0.000 0.000 0.291 90 I C -1.823 174.425 176.117 0.218 0.000 1.019 90 I CA -1.852 59.532 61.300 0.141 0.000 1.302 90 I CB 1.690 39.728 38.000 0.064 0.000 1.401 90 I HN 0.485 nan 8.210 nan 0.000 0.485 91 P HA 0.186 nan 4.420 nan 0.000 0.279 91 P C -0.765 176.497 177.300 -0.062 0.000 1.252 91 P CA -0.357 62.740 63.100 -0.004 0.000 0.811 91 P CB 1.458 33.175 31.700 0.028 0.000 1.035 92 S N 1.195 116.807 115.700 -0.146 0.000 2.739 92 S HA 0.907 5.377 4.470 0.000 0.000 0.306 92 S C -0.031 174.517 174.600 -0.087 0.000 1.115 92 S CA -0.725 57.419 58.200 -0.094 0.000 0.985 92 S CB 1.196 64.336 63.200 -0.101 0.000 1.133 92 S HN 0.667 nan 8.310 nan 0.000 0.541 93 M N -0.417 119.149 119.600 -0.058 0.000 2.643 93 M HA 0.516 4.996 4.480 0.000 0.000 0.276 93 M C -1.780 174.499 176.300 -0.035 0.000 1.200 93 M CA -0.765 54.507 55.300 -0.047 0.000 0.863 93 M CB 1.518 34.098 32.600 -0.034 0.000 1.711 93 M HN 0.581 nan 8.290 nan 0.000 0.492 94 D N 1.585 121.967 120.400 -0.030 0.000 2.414 94 D HA 0.141 4.781 4.640 0.000 0.000 0.242 94 D C 0.216 176.506 176.300 -0.017 0.000 1.129 94 D CA 0.292 54.279 54.000 -0.022 0.000 0.885 94 D CB 1.330 42.118 40.800 -0.019 0.000 1.198 94 D HN 0.710 nan 8.370 nan 0.000 0.437 95 K N 0.835 121.226 120.400 -0.014 0.000 2.360 95 K HA -0.105 4.215 4.320 0.000 0.000 0.201 95 K C 1.900 178.494 176.600 -0.010 0.000 1.046 95 K CA 0.777 57.058 56.287 -0.011 0.000 0.945 95 K CB 0.042 32.537 32.500 -0.009 0.000 0.750 95 K HN 0.389 nan 8.250 nan 0.000 0.464 96 S N 0.774 116.468 115.700 -0.010 0.000 2.474 96 S HA -0.038 4.432 4.470 0.000 0.000 0.235 96 S C 1.593 176.188 174.600 -0.008 0.000 0.997 96 S CA 0.688 58.883 58.200 -0.008 0.000 0.949 96 S CB 0.045 63.240 63.200 -0.008 0.000 0.766 96 S HN 0.095 nan 8.310 nan 0.000 0.517 97 K N 1.219 121.613 120.400 -0.010 0.000 2.432 97 K HA 0.285 4.605 4.320 0.000 0.000 0.196 97 K C 1.633 178.229 176.600 -0.008 0.000 1.038 97 K CA 0.206 56.487 56.287 -0.009 0.000 0.986 97 K CB -0.489 32.005 32.500 -0.011 0.000 0.782 97 K HN 0.463 nan 8.250 nan 0.000 0.485 98 L N 1.116 122.334 121.223 -0.008 0.000 2.353 98 L HA -0.106 4.234 4.340 0.000 0.000 0.220 98 L C 1.716 178.583 176.870 -0.006 0.000 1.133 98 L CA 1.331 56.167 54.840 -0.007 0.000 0.798 98 L CB -0.592 41.463 42.059 -0.007 0.000 0.922 98 L HN 0.171 nan 8.230 nan 0.000 0.445 99 T N -4.676 109.875 114.554 -0.005 0.000 3.145 99 T HA 0.253 4.603 4.350 0.000 0.000 0.255 99 T C 0.448 175.145 174.700 -0.004 0.000 1.039 99 T CA -0.337 61.760 62.100 -0.004 0.000 0.928 99 T CB 0.194 69.060 68.868 -0.004 0.000 1.029 99 T HN 0.248 nan 8.240 nan 0.000 0.554 100 E N 1.077 121.275 120.200 -0.004 0.000 2.370 100 E HA 0.437 4.787 4.350 0.000 0.000 0.259 100 E C -0.801 175.797 176.600 -0.004 0.000 0.947 100 E CA -1.229 55.168 56.400 -0.004 0.000 0.809 100 E CB 0.832 30.530 29.700 -0.004 0.000 1.300 100 E HN 0.079 nan 8.360 nan 0.000 0.419 101 N N 1.613 120.311 118.700 -0.003 0.000 2.419 101 N HA 0.230 4.970 4.740 0.000 0.000 0.264 101 N C -0.858 174.650 175.510 -0.002 0.000 1.031 101 N CA -0.011 53.037 53.050 -0.002 0.000 0.951 101 N CB 1.384 39.870 38.487 -0.002 0.000 1.101 101 N HN 0.487 nan 8.380 nan 0.000 0.488 102 T N -1.223 113.329 114.554 -0.002 0.000 2.883 102 T HA 0.645 4.995 4.350 0.000 0.000 0.296 102 T C -0.923 173.777 174.700 0.000 0.000 1.117 102 T CA -0.892 61.207 62.100 -0.001 0.000 1.006 102 T CB 1.745 70.612 68.868 -0.003 0.000 1.191 102 T HN 0.200 nan 8.240 nan 0.000 0.508 103 L N 0.981 122.206 121.223 0.002 0.000 2.439 103 L HA 0.556 4.896 4.340 0.000 0.000 0.270 103 L C -0.929 175.946 176.870 0.008 0.000 0.972 103 L CA -0.313 54.530 54.840 0.005 0.000 0.836 103 L CB 1.956 44.018 42.059 0.006 0.000 1.255 103 L HN 0.838 nan 8.230 nan 0.000 0.404 104 Q N 5.076 124.881 119.800 0.010 0.000 2.312 104 Q HA 0.638 4.978 4.340 0.000 0.000 0.263 104 Q C -1.431 174.584 176.000 0.025 0.000 0.995 104 Q CA -0.751 55.062 55.803 0.016 0.000 0.853 104 Q CB 2.617 31.363 28.738 0.013 0.000 1.300 104 Q HN 0.638 nan 8.270 nan 0.000 0.448 105 L N 1.531 122.776 121.223 0.036 0.000 2.313 105 L HA 0.708 5.048 4.340 0.000 0.000 0.283 105 L C -0.440 176.466 176.870 0.061 0.000 1.013 105 L CA -0.845 54.020 54.840 0.041 0.000 0.816 105 L CB 1.663 43.745 42.059 0.038 0.000 1.236 105 L HN 0.578 nan 8.230 nan 0.000 0.419 106 A N 4.818 127.670 122.820 0.053 0.000 2.288 106 A HA 0.724 5.044 4.320 0.000 0.000 0.320 106 A C -0.451 177.158 177.584 0.042 0.000 1.217 106 A CA -0.529 51.545 52.037 0.062 0.000 0.840 106 A CB 0.631 19.667 19.000 0.060 0.000 1.179 106 A HN 0.493 nan 8.150 nan 0.000 0.504 107 I N 3.078 123.660 120.570 0.021 0.000 2.353 107 I HA 0.374 4.544 4.170 0.000 0.000 0.293 107 I C -0.125 175.982 176.117 -0.015 0.000 0.992 107 I CA -0.301 60.995 61.300 -0.007 0.000 1.268 107 I CB 0.894 38.871 38.000 -0.038 0.000 1.387 107 I HN 0.479 nan 8.210 nan 0.000 0.478 108 I N 4.461 125.025 120.570 -0.009 0.000 2.465 108 I HA 0.284 4.454 4.170 0.000 0.000 0.291 108 I C 0.004 176.089 176.117 -0.052 0.000 1.014 108 I CA -0.328 60.960 61.300 -0.020 0.000 1.093 108 I CB 2.015 40.029 38.000 0.024 0.000 1.267 108 I HN 0.434 nan 8.210 nan 0.000 0.431 109 S N 5.600 121.252 115.700 -0.080 0.000 2.437 109 S HA 0.527 4.997 4.470 0.000 0.000 0.305 109 S C -0.400 174.139 174.600 -0.102 0.000 1.109 109 S CA -0.613 57.543 58.200 -0.074 0.000 1.099 109 S CB 1.362 64.523 63.200 -0.066 0.000 1.004 109 S HN 0.504 nan 8.310 nan 0.000 0.475 110 R N 3.494 123.956 120.500 -0.063 0.000 2.409 110 R HA 0.629 4.969 4.340 0.000 0.000 0.313 110 R C -0.826 175.540 176.300 0.109 0.000 0.953 110 R CA -0.488 55.593 56.100 -0.032 0.000 0.849 110 R CB 0.397 30.640 30.300 -0.096 0.000 1.171 110 R HN 0.782 nan 8.270 nan 0.000 0.458 111 I N -0.354 120.286 120.570 0.116 0.000 2.892 111 I HA 0.558 4.728 4.170 0.000 0.000 0.306 111 I C -0.892 175.174 176.117 -0.084 0.000 1.078 111 I CA -1.384 59.950 61.300 0.057 0.000 1.032 111 I CB 2.339 40.303 38.000 -0.060 0.000 1.229 111 I HN 0.360 nan 8.210 nan 0.000 0.435 112 K N 2.859 122.995 120.400 -0.439 0.000 2.270 112 K HA 0.443 4.763 4.320 0.000 0.000 0.276 112 K C -0.971 175.199 176.600 -0.717 0.000 1.023 112 K CA -0.431 55.291 56.287 -0.942 0.000 0.955 112 K CB 1.170 32.894 32.500 -1.293 0.000 0.975 112 K HN 0.458 nan 8.250 nan 0.000 0.471 113 L N 4.018 124.846 121.223 -0.658 0.000 2.345 113 L HA 0.316 4.656 4.340 0.000 0.000 0.274 113 L C -1.806 174.884 176.870 -0.301 0.000 0.999 113 L CA -0.498 54.089 54.840 -0.422 0.000 0.849 113 L CB 0.480 42.329 42.059 -0.349 0.000 1.220 113 L HN 0.405 nan 8.230 nan 0.000 0.422 114 Y N 4.466 124.660 120.300 -0.177 0.000 2.341 114 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 114 Y C -0.530 175.408 175.900 0.063 0.000 0.997 114 Y CA -0.831 57.230 58.100 -0.065 0.000 1.149 114 Y CB 0.887 39.324 38.460 -0.038 0.000 1.171 114 Y HN 0.555 nan 8.280 nan 0.000 0.494 115 Y N 4.892 125.314 120.300 0.203 0.000 2.404 115 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 115 Y C -0.048 175.985 175.900 0.222 0.000 0.995 115 Y CA -0.778 57.458 58.100 0.226 0.000 1.201 115 Y CB 0.459 39.109 38.460 0.317 0.000 1.151 115 Y HN 0.597 nan 8.280 nan 0.000 0.517 116 R N 8.666 129.037 120.500 -0.214 0.000 2.320 116 R HA 0.460 4.800 4.340 0.000 0.000 0.319 116 R C -2.899 173.194 176.300 -0.344 0.000 0.969 116 R CA -2.109 53.884 56.100 -0.180 0.000 0.857 116 R CB 0.920 31.224 30.300 0.007 0.000 1.160 116 R HN 0.469 nan 8.270 nan 0.000 0.491 117 P HA -0.010 nan 4.420 nan 0.000 0.269 117 P C -0.914 176.322 177.300 -0.107 0.000 1.217 117 P CA 0.066 63.048 63.100 -0.197 0.000 0.783 117 P CB 0.835 32.494 31.700 -0.069 0.000 0.898 118 A N 2.130 124.914 122.820 -0.060 0.000 2.287 118 A HA 0.290 4.610 4.320 0.000 0.000 0.273 118 A C 0.249 177.825 177.584 -0.015 0.000 1.091 118 A CA -0.412 51.611 52.037 -0.024 0.000 0.817 118 A CB -0.322 18.674 19.000 -0.006 0.000 1.069 118 A HN 0.639 nan 8.150 nan 0.000 0.492 119 K N -0.677 119.722 120.400 -0.001 0.000 3.035 119 K HA -0.165 4.155 4.320 0.000 0.000 0.262 119 K C -0.481 176.114 176.600 -0.008 0.000 1.024 119 K CA 0.388 56.676 56.287 0.002 0.000 0.748 119 K CB -1.749 30.752 32.500 0.002 0.000 1.247 119 K HN 0.580 nan 8.250 nan 0.000 0.482 120 L N -0.011 121.202 121.223 -0.016 0.000 2.483 120 L HA -0.006 4.334 4.340 0.000 0.000 0.276 120 L C 2.064 178.924 176.870 -0.017 0.000 1.213 120 L CA 0.565 55.373 54.840 -0.054 0.000 0.843 120 L CB 0.455 42.438 42.059 -0.127 0.000 1.107 120 L HN 0.363 nan 8.230 nan 0.000 0.487 121 A N 3.608 126.406 122.820 -0.037 0.000 1.859 121 A HA -0.144 4.176 4.320 0.000 0.000 0.217 121 A C 0.749 178.349 177.584 0.027 0.000 1.198 121 A CA 1.267 53.297 52.037 -0.010 0.000 0.629 121 A CB -0.335 18.649 19.000 -0.026 0.000 0.830 121 A HN 0.502 nan 8.150 nan 0.000 0.446 122 L N 0.437 121.692 121.223 0.053 0.000 2.312 122 L HA 0.492 4.832 4.340 0.000 0.000 0.281 122 L C -2.641 174.365 176.870 0.228 0.000 1.070 122 L CA -2.226 52.688 54.840 0.125 0.000 0.805 122 L CB 1.113 43.258 42.059 0.143 0.000 1.174 122 L HN -0.031 nan 8.230 nan 0.000 0.434 123 P HA 0.206 nan 4.420 nan 0.000 0.271 123 P C -2.134 175.150 177.300 -0.028 0.000 1.218 123 P CA -1.066 62.083 63.100 0.082 0.000 0.780 123 P CB 0.251 31.970 31.700 0.031 0.000 0.901 124 P HA -0.216 nan 4.420 nan 0.000 0.218 124 P C 0.725 177.807 177.300 -0.364 0.000 1.148 124 P CA 1.575 64.246 63.100 -0.715 0.000 0.822 124 P CB -0.149 31.149 31.700 -0.671 0.000 0.784 125 D N -0.567 119.732 120.400 -0.168 0.000 2.378 125 D HA -0.140 4.500 4.640 0.000 0.000 0.227 125 D C 1.511 177.779 176.300 -0.054 0.000 1.012 125 D CA 0.701 54.650 54.000 -0.086 0.000 0.905 125 D CB -0.686 40.097 40.800 -0.028 0.000 0.895 125 D HN 0.291 nan 8.370 nan 0.000 0.532 126 Q N -0.790 118.977 119.800 -0.054 0.000 2.246 126 Q HA 0.375 4.716 4.340 0.000 0.000 0.222 126 Q C 1.793 177.796 176.000 0.006 0.000 0.851 126 Q CA 0.278 56.076 55.803 -0.008 0.000 0.945 126 Q CB 0.780 29.526 28.738 0.014 0.000 1.122 126 Q HN 0.335 nan 8.270 nan 0.000 0.508 127 A N 1.236 124.040 122.820 -0.027 0.000 1.873 127 A HA -0.070 4.250 4.320 0.000 0.000 0.215 127 A C 2.269 179.872 177.584 0.032 0.000 1.186 127 A CA 1.544 53.593 52.037 0.019 0.000 0.616 127 A CB -0.673 18.327 19.000 -0.000 0.000 0.823 127 A HN 0.357 nan 8.150 nan 0.000 0.442 128 A N -0.343 122.496 122.820 0.032 0.000 1.917 128 A HA -0.244 4.076 4.320 0.000 0.000 0.219 128 A C 2.043 179.733 177.584 0.176 0.000 1.182 128 A CA 2.005 54.108 52.037 0.109 0.000 0.633 128 A CB -0.513 18.554 19.000 0.111 0.000 0.819 128 A HN 0.543 nan 8.150 nan 0.000 0.448 129 E N 0.096 120.369 120.200 0.120 0.000 2.268 129 E HA -0.165 4.186 4.350 0.000 0.000 0.195 129 E C 1.174 177.846 176.600 0.120 0.000 0.995 129 E CA 0.858 57.339 56.400 0.136 0.000 0.836 129 E CB -0.120 29.625 29.700 0.075 0.000 0.763 129 E HN 0.440 nan 8.360 nan 0.000 0.491 130 K N 0.551 120.993 120.400 0.070 0.000 2.432 130 K HA -0.029 4.291 4.320 0.000 0.000 0.196 130 K C 1.001 177.588 176.600 -0.021 0.000 1.038 130 K CA -0.137 56.166 56.287 0.027 0.000 0.986 130 K CB -0.525 31.982 32.500 0.012 0.000 0.782 130 K HN 0.121 nan 8.250 nan 0.000 0.485 131 L N 2.283 123.477 121.223 -0.048 0.000 2.525 131 L HA -0.072 4.268 4.340 0.000 0.000 0.278 131 L C 0.071 176.785 176.870 -0.261 0.000 1.218 131 L CA 0.868 55.561 54.840 -0.245 0.000 0.878 131 L CB 0.297 42.089 42.059 -0.446 0.000 1.127 131 L HN -0.020 nan 8.230 nan 0.000 0.492 132 R N 3.793 124.051 120.500 -0.402 0.000 2.867 132 R HA 0.571 4.911 4.340 0.000 0.000 0.268 132 R C -1.435 174.551 176.300 -0.523 0.000 1.014 132 R CA -0.653 55.291 56.100 -0.259 0.000 0.946 132 R CB 1.585 31.828 30.300 -0.095 0.000 1.208 132 R HN 0.491 nan 8.270 nan 0.000 0.477 133 F N -0.099 119.827 119.950 -0.041 0.000 2.577 133 F HA 0.565 5.092 4.527 -0.000 0.000 0.318 133 F C 0.448 176.236 175.800 -0.020 0.000 1.065 133 F CA -0.827 57.150 58.000 -0.038 0.000 0.929 133 F CB 1.895 40.877 39.000 -0.030 0.000 1.237 133 F HN 0.084 nan 8.300 nan 0.000 0.468 134 R N 2.258 122.857 120.500 0.166 0.000 2.483 134 R HA 0.489 4.829 4.340 0.000 0.000 0.303 134 R C -1.116 175.240 176.300 0.093 0.000 0.987 134 R CA -0.770 55.386 56.100 0.092 0.000 0.881 134 R CB 1.485 31.809 30.300 0.040 0.000 1.177 134 R HN 0.864 nan 8.270 nan 0.000 0.451 135 R N 2.303 122.847 120.500 0.073 0.000 2.428 135 R HA 0.360 4.701 4.340 0.000 0.000 0.294 135 R C -0.910 175.411 176.300 0.035 0.000 1.000 135 R CA -0.126 56.005 56.100 0.053 0.000 0.960 135 R CB 1.700 32.022 30.300 0.036 0.000 1.076 135 R HN 0.585 nan 8.270 nan 0.000 0.475 136 S N 1.908 117.626 115.700 0.030 0.000 2.810 136 S HA 0.544 5.014 4.470 0.000 0.000 0.315 136 S C 0.941 175.552 174.600 0.017 0.000 1.138 136 S CA -0.067 58.146 58.200 0.022 0.000 0.889 136 S CB 1.393 64.605 63.200 0.021 0.000 1.236 136 S HN 0.739 nan 8.310 nan 0.000 0.548 137 A N 1.742 124.570 122.820 0.014 0.000 1.859 137 A HA -0.097 4.223 4.320 0.000 0.000 0.218 137 A C 1.026 178.617 177.584 0.011 0.000 1.209 137 A CA 2.465 54.508 52.037 0.011 0.000 0.639 137 A CB -1.052 17.953 19.000 0.009 0.000 0.835 137 A HN 0.819 nan 8.150 nan 0.000 0.450 138 N N -1.316 117.392 118.700 0.013 0.000 2.365 138 N HA 0.268 5.008 4.740 0.000 0.000 0.257 138 N C -0.868 174.652 175.510 0.017 0.000 1.287 138 N CA 0.567 53.625 53.050 0.013 0.000 0.882 138 N CB 1.051 39.545 38.487 0.011 0.000 1.250 138 N HN 0.487 nan 8.380 nan 0.000 0.507 139 S N -0.680 115.033 115.700 0.021 0.000 2.579 139 S HA 0.688 5.158 4.470 0.000 0.000 0.272 139 S C -1.583 173.041 174.600 0.039 0.000 1.141 139 S CA -0.909 57.308 58.200 0.028 0.000 0.843 139 S CB 2.051 65.266 63.200 0.025 0.000 1.122 139 S HN 0.029 nan 8.310 nan 0.000 0.468 140 L N 1.421 122.677 121.223 0.054 0.000 2.381 140 L HA 0.730 5.070 4.340 0.000 0.000 0.274 140 L C -0.790 176.136 176.870 0.094 0.000 0.988 140 L CA 0.172 55.065 54.840 0.089 0.000 0.824 140 L CB 2.037 44.161 42.059 0.107 0.000 1.263 140 L HN 0.928 nan 8.230 nan 0.000 0.410 141 T N 5.806 120.414 114.554 0.090 0.000 2.771 141 T HA 0.612 4.962 4.350 0.000 0.000 0.281 141 T C -0.531 174.162 174.700 -0.012 0.000 0.982 141 T CA -0.251 61.869 62.100 0.034 0.000 0.978 141 T CB 0.825 69.699 68.868 0.009 0.000 0.930 141 T HN 0.303 nan 8.240 nan 0.000 0.447 142 L N 4.150 125.311 121.223 -0.103 0.000 2.289 142 L HA 0.533 4.873 4.340 0.000 0.000 0.285 142 L C -0.117 176.582 176.870 -0.285 0.000 1.049 142 L CA -0.157 54.482 54.840 -0.336 0.000 0.804 142 L CB 0.799 42.671 42.059 -0.312 0.000 1.195 142 L HN 0.577 nan 8.230 nan 0.000 0.428 143 I N 3.211 123.565 120.570 -0.360 0.000 2.355 143 I HA 0.313 4.483 4.170 0.000 0.000 0.288 143 I C -0.195 175.776 176.117 -0.244 0.000 0.999 143 I CA -0.403 60.754 61.300 -0.237 0.000 1.163 143 I CB 1.341 39.235 38.000 -0.177 0.000 1.316 143 I HN 0.515 nan 8.210 nan 0.000 0.454 144 N N 9.116 127.702 118.700 -0.191 0.000 2.621 144 N HA 0.330 5.070 4.740 0.000 0.000 0.237 144 N C -2.054 173.373 175.510 -0.137 0.000 0.997 144 N CA -2.361 50.587 53.050 -0.170 0.000 0.918 144 N CB 1.502 39.883 38.487 -0.175 0.000 1.122 144 N HN 0.275 nan 8.380 nan 0.000 0.510 145 P HA 0.056 nan 4.420 nan 0.000 0.257 145 P C 0.111 177.362 177.300 -0.081 0.000 1.281 145 P CA 0.163 63.211 63.100 -0.088 0.000 0.826 145 P CB 0.010 31.670 31.700 -0.066 0.000 1.237 146 T N -2.546 111.961 114.554 -0.079 0.000 2.912 146 T HA 0.375 4.725 4.350 0.000 0.000 0.280 146 T C -1.931 172.673 174.700 -0.160 0.000 0.989 146 T CA -2.073 59.993 62.100 -0.057 0.000 0.995 146 T CB 1.433 70.342 68.868 0.068 0.000 1.077 146 T HN -0.182 nan 8.240 nan 0.000 0.531 147 P HA 0.158 nan 4.420 nan 0.000 0.253 147 P C -0.842 176.084 177.300 -0.624 0.000 1.260 147 P CA 0.051 62.866 63.100 -0.475 0.000 0.800 147 P CB -0.274 31.083 31.700 -0.570 0.000 1.162 148 Y N -1.149 119.042 120.300 -0.181 0.000 2.409 148 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 148 Y C 0.733 176.469 175.900 -0.273 0.000 1.033 148 Y CA -1.392 56.582 58.100 -0.210 0.000 1.094 148 Y CB 0.568 38.940 38.460 -0.147 0.000 1.210 148 Y HN -0.224 nan 8.280 nan 0.000 0.456 149 Y N 2.754 122.906 120.300 -0.246 0.000 2.511 149 Y HA 0.188 4.738 4.550 0.000 0.000 0.332 149 Y C -0.067 175.760 175.900 -0.121 0.000 1.177 149 Y CA 0.351 58.297 58.100 -0.255 0.000 1.422 149 Y CB 0.337 38.495 38.460 -0.502 0.000 1.271 149 Y HN 0.362 nan 8.280 nan 0.000 0.550 150 L N 3.932 125.196 121.223 0.069 0.000 2.305 150 L HA 0.346 4.686 4.340 0.000 0.000 0.284 150 L C -0.253 176.680 176.870 0.106 0.000 1.013 150 L CA -0.543 54.335 54.840 0.063 0.000 0.819 150 L CB 1.370 43.423 42.059 -0.009 0.000 1.227 150 L HN 0.572 nan 8.230 nan 0.000 0.417 151 T N 3.115 117.746 114.554 0.128 0.000 2.811 151 T HA 0.302 4.652 4.350 0.000 0.000 0.309 151 T C 0.088 174.860 174.700 0.120 0.000 1.005 151 T CA -0.290 61.890 62.100 0.134 0.000 0.955 151 T CB 0.706 69.656 68.868 0.137 0.000 0.970 151 T HN 0.149 nan 8.240 nan 0.000 0.496 152 V N 3.985 123.965 119.914 0.109 0.000 2.407 152 V HA 0.620 4.740 4.120 0.000 0.000 0.278 152 V C 0.629 176.806 176.094 0.139 0.000 1.037 152 V CA -0.420 61.960 62.300 0.134 0.000 0.900 152 V CB 1.460 33.328 31.823 0.076 0.000 0.983 152 V HN 0.845 nan 8.190 nan 0.000 0.459 153 T N 2.375 117.026 114.554 0.161 0.000 2.838 153 T HA 0.440 4.790 4.350 0.000 0.000 0.292 153 T C -0.110 174.670 174.700 0.134 0.000 1.113 153 T CA -0.369 61.807 62.100 0.126 0.000 1.008 153 T CB 1.332 70.258 68.868 0.098 0.000 1.259 153 T HN 0.860 nan 8.240 nan 0.000 0.520 154 E N 0.245 120.504 120.200 0.097 0.000 2.328 154 E HA -0.195 4.155 4.350 0.000 0.000 0.233 154 E C -0.857 175.807 176.600 0.107 0.000 1.219 154 E CA 0.033 56.481 56.400 0.081 0.000 0.717 154 E CB -0.978 28.759 29.700 0.063 0.000 1.210 154 E HN 0.341 nan 8.360 nan 0.000 0.381 155 L N 1.528 122.823 121.223 0.120 0.000 2.313 155 L HA 0.247 4.587 4.340 0.000 0.000 0.282 155 L C -0.058 176.854 176.870 0.070 0.000 1.092 155 L CA 0.452 55.373 54.840 0.135 0.000 0.831 155 L CB 0.637 42.782 42.059 0.144 0.000 1.159 155 L HN 0.081 nan 8.230 nan 0.000 0.442 156 N N 3.788 122.513 118.700 0.042 0.000 2.272 156 N HA 0.813 5.554 4.740 0.000 0.000 0.305 156 N C -1.343 174.145 175.510 -0.036 0.000 1.103 156 N CA -0.800 52.253 53.050 0.005 0.000 0.791 156 N CB 1.844 40.332 38.487 0.002 0.000 1.356 156 N HN 0.688 nan 8.380 nan 0.000 0.486 157 A N 1.415 124.215 122.820 -0.033 0.000 2.466 157 A HA 0.745 5.065 4.320 0.000 0.000 0.291 157 A C 0.650 178.215 177.584 -0.032 0.000 1.234 157 A CA 0.031 52.036 52.037 -0.052 0.000 0.752 157 A CB 0.103 19.077 19.000 -0.044 0.000 1.153 157 A HN 0.939 nan 8.150 nan 0.000 0.458 158 G N 1.902 110.681 108.800 -0.035 0.000 2.531 158 G HA2 -0.222 3.738 3.960 0.000 0.000 0.274 158 G HA3 -0.222 3.738 3.960 0.000 0.000 0.274 158 G C 1.065 175.955 174.900 -0.016 0.000 1.159 158 G CA 1.091 46.177 45.100 -0.023 0.000 0.969 158 G HN 1.999 nan 8.290 nan 0.000 0.554 159 T N -0.574 113.974 114.554 -0.010 0.000 3.086 159 T HA 0.383 4.733 4.350 0.000 0.000 0.250 159 T C 0.932 175.630 174.700 -0.002 0.000 1.074 159 T CA 0.594 62.690 62.100 -0.006 0.000 0.988 159 T CB 0.092 68.958 68.868 -0.004 0.000 0.988 159 T HN 0.636 nan 8.240 nan 0.000 0.530 160 R N 1.554 122.053 120.500 -0.003 0.000 2.438 160 R HA 0.490 4.830 4.340 0.000 0.000 0.287 160 R C -0.652 175.652 176.300 0.006 0.000 1.077 160 R CA -0.522 55.579 56.100 0.002 0.000 1.034 160 R CB 0.907 31.208 30.300 0.001 0.000 0.993 160 R HN 0.128 nan 8.270 nan 0.000 0.459 161 V N 5.481 125.402 119.914 0.012 0.000 2.370 161 V HA 0.291 4.411 4.120 0.000 0.000 0.279 161 V C 0.791 176.900 176.094 0.025 0.000 1.029 161 V CA -0.483 61.829 62.300 0.021 0.000 0.870 161 V CB 1.050 32.886 31.823 0.022 0.000 0.984 161 V HN 0.490 nan 8.190 nan 0.000 0.451 162 L N 3.287 124.530 121.223 0.034 0.000 2.472 162 L HA 0.537 4.877 4.340 0.000 0.000 0.256 162 L C 0.587 177.486 176.870 0.048 0.000 1.111 162 L CA -0.930 53.933 54.840 0.039 0.000 0.800 162 L CB 0.773 42.860 42.059 0.046 0.000 1.286 162 L HN 0.557 nan 8.230 nan 0.000 0.479 163 E N 0.232 120.461 120.200 0.048 0.000 2.404 163 E HA 0.092 4.442 4.350 0.000 0.000 0.261 163 E C -0.799 175.839 176.600 0.064 0.000 1.074 163 E CA -0.158 56.272 56.400 0.050 0.000 0.917 163 E CB 0.335 30.061 29.700 0.045 0.000 0.965 163 E HN 0.415 nan 8.360 nan 0.000 0.433 164 N N 0.048 118.788 118.700 0.066 0.000 2.399 164 N HA 0.366 5.106 4.740 0.000 0.000 0.250 164 N C -0.884 174.674 175.510 0.080 0.000 1.272 164 N CA -0.176 52.922 53.050 0.079 0.000 0.928 164 N CB 0.630 39.164 38.487 0.078 0.000 1.158 164 N HN 0.495 nan 8.380 nan 0.000 0.463 165 A N 0.461 123.334 122.820 0.087 0.000 2.572 165 A HA 0.595 4.915 4.320 0.000 0.000 0.295 165 A C -1.819 175.824 177.584 0.098 0.000 1.072 165 A CA -0.516 51.570 52.037 0.082 0.000 0.691 165 A CB 1.248 20.283 19.000 0.059 0.000 1.291 165 A HN 0.476 nan 8.150 nan 0.000 0.404 166 L N 2.312 123.606 121.223 0.118 0.000 2.324 166 L HA 0.602 4.942 4.340 0.000 0.000 0.274 166 L C -1.060 175.901 176.870 0.151 0.000 1.012 166 L CA -0.335 54.606 54.840 0.167 0.000 0.859 166 L CB 1.242 43.432 42.059 0.219 0.000 1.224 166 L HN 0.424 nan 8.230 nan 0.000 0.429 167 V N 7.400 127.368 119.914 0.090 0.000 2.385 167 V HA 0.431 4.551 4.120 0.000 0.000 0.269 167 V C -1.878 174.172 176.094 -0.072 0.000 1.043 167 V CA -1.409 60.889 62.300 -0.003 0.000 0.906 167 V CB 0.731 32.500 31.823 -0.090 0.000 0.995 167 V HN 0.654 nan 8.190 nan 0.000 0.467 168 P HA 0.226 nan 4.420 nan 0.000 0.271 168 P C -2.772 174.222 177.300 -0.509 0.000 1.218 168 P CA -1.771 61.029 63.100 -0.500 0.000 0.780 168 P CB 0.155 31.719 31.700 -0.226 0.000 0.901 169 P HA 0.023 nan 4.420 nan 0.000 0.265 169 P C 0.629 177.760 177.300 -0.283 0.000 1.193 169 P CA 0.649 63.484 63.100 -0.441 0.000 0.765 169 P CB -0.153 31.263 31.700 -0.473 0.000 0.823 170 M N -0.393 119.084 119.600 -0.205 0.000 2.436 170 M HA -0.172 4.308 4.480 0.000 0.000 0.197 170 M C 0.507 176.726 176.300 -0.135 0.000 0.442 170 M CA 1.277 56.488 55.300 -0.148 0.000 0.473 170 M CB -2.799 29.724 32.600 -0.130 0.000 1.685 170 M HN 0.592 nan 8.290 nan 0.000 0.835 171 G N -0.443 108.266 108.800 -0.152 0.000 3.135 171 G HA2 0.810 4.770 3.960 0.000 0.000 0.278 171 G HA3 0.810 4.770 3.960 0.000 0.000 0.278 171 G C -1.006 173.825 174.900 -0.116 0.000 1.302 171 G CA -0.582 44.444 45.100 -0.123 0.000 0.880 171 G HN 0.332 nan 8.290 nan 0.000 0.574 172 E N -1.239 118.907 120.200 -0.089 0.000 2.429 172 E HA 0.660 5.010 4.350 0.000 0.000 0.276 172 E C -1.433 175.134 176.600 -0.055 0.000 0.953 172 E CA -0.734 55.616 56.400 -0.085 0.000 0.787 172 E CB 2.456 32.114 29.700 -0.070 0.000 1.307 172 E HN 0.324 nan 8.360 nan 0.000 0.458 173 S N 0.112 115.780 115.700 -0.052 0.000 2.564 173 S HA 0.616 5.087 4.470 0.000 0.000 0.274 173 S C -1.186 173.408 174.600 -0.010 0.000 1.124 173 S CA -0.678 57.511 58.200 -0.018 0.000 0.869 173 S CB 2.130 65.328 63.200 -0.004 0.000 1.105 173 S HN 0.425 nan 8.310 nan 0.000 0.472 174 T N 1.827 116.387 114.554 0.011 0.000 2.876 174 T HA 0.717 5.067 4.350 0.000 0.000 0.289 174 T C -0.502 174.217 174.700 0.032 0.000 1.014 174 T CA -0.675 61.438 62.100 0.022 0.000 0.986 174 T CB 1.429 70.308 68.868 0.018 0.000 1.021 174 T HN 0.638 nan 8.240 nan 0.000 0.458 175 V N 0.116 120.056 119.914 0.043 0.000 3.001 175 V HA 0.692 4.812 4.120 0.000 0.000 0.314 175 V C -0.443 175.674 176.094 0.039 0.000 1.099 175 V CA -1.405 60.922 62.300 0.044 0.000 0.989 175 V CB 1.567 33.424 31.823 0.057 0.000 1.040 175 V HN 0.743 nan 8.190 nan 0.000 0.434 176 K N 1.732 122.152 120.400 0.032 0.000 2.355 176 K HA 0.549 4.869 4.320 0.000 0.000 0.270 176 K C -1.012 175.604 176.600 0.027 0.000 1.003 176 K CA -0.278 56.025 56.287 0.026 0.000 0.957 176 K CB 1.014 33.527 32.500 0.021 0.000 0.939 176 K HN 0.608 nan 8.250 nan 0.000 0.482 177 L N 4.357 125.593 121.223 0.022 0.000 2.404 177 L HA 0.365 4.705 4.340 0.000 0.000 0.272 177 L C -2.708 174.170 176.870 0.013 0.000 0.980 177 L CA -2.010 52.841 54.840 0.018 0.000 0.836 177 L CB 1.665 43.736 42.059 0.020 0.000 1.238 177 L HN 0.370 nan 8.230 nan 0.000 0.408 178 P HA 0.119 nan 4.420 nan 0.000 0.266 178 P C 0.574 177.877 177.300 0.006 0.000 1.195 178 P CA 0.135 63.240 63.100 0.008 0.000 0.768 178 P CB 0.723 32.427 31.700 0.006 0.000 0.838 179 S N 1.369 117.072 115.700 0.005 0.000 2.419 179 S HA -0.199 4.271 4.470 0.000 0.000 0.235 179 S C 1.180 175.782 174.600 0.002 0.000 1.019 179 S CA 1.538 59.740 58.200 0.004 0.000 0.982 179 S CB -0.753 62.449 63.200 0.004 0.000 0.789 179 S HN 0.607 nan 8.310 nan 0.000 0.490 180 D N 1.598 121.999 120.400 0.002 0.000 2.350 180 D HA 0.270 4.910 4.640 0.000 0.000 0.213 180 D C 0.762 177.061 176.300 -0.002 0.000 1.031 180 D CA 0.349 54.349 54.000 -0.000 0.000 0.861 180 D CB -0.378 40.422 40.800 0.000 0.000 0.926 180 D HN 0.520 nan 8.370 nan 0.000 0.520 181 A N 1.070 123.888 122.820 -0.002 0.000 2.561 181 A HA 0.432 4.752 4.320 0.000 0.000 0.234 181 A C 1.080 178.658 177.584 -0.011 0.000 1.055 181 A CA 0.435 52.468 52.037 -0.006 0.000 0.756 181 A CB 0.011 19.008 19.000 -0.006 0.000 0.986 181 A HN 0.279 nan 8.150 nan 0.000 0.505 182 G N 0.247 109.038 108.800 -0.015 0.000 2.634 182 G HA2 0.369 4.329 3.960 0.000 0.000 0.255 182 G HA3 0.369 4.329 3.960 0.000 0.000 0.255 182 G C 1.105 175.989 174.900 -0.028 0.000 1.205 182 G CA 0.289 45.377 45.100 -0.019 0.000 0.884 182 G HN 1.456 nan 8.290 nan 0.000 0.549 183 S N -0.370 115.314 115.700 -0.027 0.000 2.501 183 S HA -0.052 4.418 4.470 0.000 0.000 0.220 183 S C 0.939 175.507 174.600 -0.054 0.000 0.997 183 S CA 0.087 58.266 58.200 -0.035 0.000 0.919 183 S CB -0.271 62.916 63.200 -0.021 0.000 0.778 183 S HN 0.704 nan 8.310 nan 0.000 0.523 184 N N 2.521 121.192 118.700 -0.049 0.000 2.405 184 N HA 0.248 4.988 4.740 0.000 0.000 0.260 184 N C -0.709 174.749 175.510 -0.087 0.000 1.152 184 N CA -0.143 52.872 53.050 -0.057 0.000 0.948 184 N CB 0.529 38.993 38.487 -0.038 0.000 1.111 184 N HN 0.358 nan 8.380 nan 0.000 0.485 185 I N 1.424 121.912 120.570 -0.137 0.000 2.437 185 I HA 0.312 4.483 4.170 0.000 0.000 0.298 185 I C 0.569 176.611 176.117 -0.125 0.000 0.984 185 I CA -0.581 60.592 61.300 -0.211 0.000 1.214 185 I CB 1.856 39.544 38.000 -0.519 0.000 1.365 185 I HN 0.623 nan 8.210 nan 0.000 0.469 186 T N 2.431 116.951 114.554 -0.057 0.000 2.883 186 T HA 0.749 5.099 4.350 0.000 0.000 0.301 186 T C -0.997 173.787 174.700 0.140 0.000 1.158 186 T CA -0.693 61.412 62.100 0.009 0.000 1.007 186 T CB 2.081 70.930 68.868 -0.033 0.000 1.186 186 T HN 0.630 nan 8.240 nan 0.000 0.499 187 Y N -1.232 119.085 120.300 0.029 0.000 2.713 187 Y HA 0.837 5.386 4.550 -0.000 0.000 0.335 187 Y C -1.293 174.650 175.900 0.071 0.000 1.222 187 Y CA -1.471 56.675 58.100 0.076 0.000 1.061 187 Y CB 1.162 39.729 38.460 0.178 0.000 1.314 187 Y HN 0.924 nan 8.280 nan 0.000 0.453 188 R N 0.182 120.790 120.500 0.179 0.000 2.855 188 R HA 0.827 5.167 4.340 0.000 0.000 0.266 188 R C -1.212 175.226 176.300 0.231 0.000 1.034 188 R CA -0.724 55.423 56.100 0.079 0.000 0.944 188 R CB 2.338 32.662 30.300 0.041 0.000 1.219 188 R HN 0.984 nan 8.270 nan 0.000 0.474 189 T N -2.178 112.469 114.554 0.155 0.000 2.865 189 T HA 0.561 4.911 4.350 0.000 0.000 0.294 189 T C -0.599 174.157 174.700 0.094 0.000 1.119 189 T CA -0.811 61.382 62.100 0.154 0.000 1.007 189 T CB 1.254 70.221 68.868 0.164 0.000 1.225 189 T HN 0.198 nan 8.240 nan 0.000 0.515 190 I N 3.807 124.428 120.570 0.084 0.000 2.330 190 I HA 0.353 4.523 4.170 0.000 0.000 0.289 190 I C 0.369 176.509 176.117 0.038 0.000 1.001 190 I CA -0.714 60.622 61.300 0.059 0.000 1.193 190 I CB 0.644 38.678 38.000 0.058 0.000 1.345 190 I HN 0.873 nan 8.210 nan 0.000 0.461 191 N N 4.794 123.500 118.700 0.010 0.000 2.374 191 N HA 0.091 4.832 4.740 0.000 0.000 0.284 191 N C 0.474 175.891 175.510 -0.155 0.000 1.280 191 N CA -0.299 52.715 53.050 -0.060 0.000 0.963 191 N CB 0.408 38.863 38.487 -0.052 0.000 1.141 191 N HN 0.296 nan 8.380 nan 0.000 0.565 192 D N -1.481 118.697 120.400 -0.371 0.000 2.228 192 D HA -0.166 4.474 4.640 0.000 0.000 0.203 192 D C 0.439 176.401 176.300 -0.565 0.000 0.988 192 D CA 1.522 55.202 54.000 -0.533 0.000 0.864 192 D CB -0.317 39.980 40.800 -0.839 0.000 0.928 192 D HN 0.563 nan 8.370 nan 0.000 0.469 193 Y N -0.760 119.538 120.300 -0.003 0.000 2.532 193 Y HA 0.388 4.938 4.550 -0.000 0.000 0.283 193 Y C 1.809 177.705 175.900 -0.008 0.000 1.181 193 Y CA -0.224 57.870 58.100 -0.010 0.000 1.256 193 Y CB 0.081 38.533 38.460 -0.012 0.000 1.112 193 Y HN -0.049 nan 8.280 nan 0.000 0.521 194 G N 0.296 109.118 108.800 0.037 0.000 2.168 194 G HA2 -0.187 3.773 3.960 0.000 0.000 0.257 194 G HA3 -0.187 3.773 3.960 0.000 0.000 0.257 194 G C 0.272 175.205 174.900 0.055 0.000 0.997 194 G CA 0.165 45.285 45.100 0.034 0.000 0.708 194 G HN 0.698 nan 8.290 nan 0.000 0.520 195 A N -0.648 122.219 122.820 0.078 0.000 2.303 195 A HA 0.807 5.127 4.320 0.000 0.000 0.317 195 A C 0.125 177.742 177.584 0.056 0.000 1.149 195 A CA -0.559 51.521 52.037 0.072 0.000 0.822 195 A CB 1.245 20.303 19.000 0.098 0.000 1.131 195 A HN 1.331 nan 8.150 nan 0.000 0.493 196 L N 2.690 123.940 121.223 0.045 0.000 2.361 196 L HA 0.387 4.727 4.340 0.000 0.000 0.278 196 L C 0.989 177.879 176.870 0.034 0.000 1.113 196 L CA 0.517 55.381 54.840 0.041 0.000 0.849 196 L CB 0.506 42.586 42.059 0.034 0.000 1.155 196 L HN 0.830 nan 8.230 nan 0.000 0.452 197 T N 3.595 118.169 114.554 0.033 0.000 2.904 197 T HA 0.518 4.868 4.350 0.000 0.000 0.290 197 T C -2.391 172.303 174.700 -0.010 0.000 1.018 197 T CA -1.679 60.431 62.100 0.016 0.000 1.075 197 T CB 0.700 69.578 68.868 0.017 0.000 0.986 197 T HN 0.451 nan 8.240 nan 0.000 0.523 198 P HA 0.128 nan 4.420 nan 0.000 0.267 198 P C -0.102 177.146 177.300 -0.086 0.000 1.200 198 P CA -0.427 62.648 63.100 -0.042 0.000 0.772 198 P CB 0.382 32.061 31.700 -0.036 0.000 0.855 199 K N 3.023 123.369 120.400 -0.090 0.000 2.524 199 K HA 0.042 4.362 4.320 0.000 0.000 0.279 199 K C -0.428 176.046 176.600 -0.210 0.000 0.993 199 K CA 0.704 56.905 56.287 -0.143 0.000 1.030 199 K CB -0.020 32.426 32.500 -0.091 0.000 0.891 199 K HN 0.415 nan 8.250 nan 0.000 0.488 200 M N 2.435 121.797 119.600 -0.396 0.000 2.535 200 M HA 0.192 4.673 4.480 0.000 0.000 0.314 200 M C -0.458 175.655 176.300 -0.311 0.000 1.153 200 M CA -0.807 54.246 55.300 -0.411 0.000 0.924 200 M CB 2.350 34.551 32.600 -0.665 0.000 1.710 200 M HN 0.509 nan 8.290 nan 0.000 0.451 201 T N 1.626 116.115 114.554 -0.107 0.000 2.832 201 T HA 0.324 4.674 4.350 0.000 0.000 0.296 201 T C 0.478 175.260 174.700 0.136 0.000 0.968 201 T CA -0.405 61.690 62.100 -0.008 0.000 1.107 201 T CB 0.669 69.539 68.868 0.002 0.000 0.916 201 T HN 0.800 nan 8.240 nan 0.000 0.517 202 G N 2.168 111.052 108.800 0.141 0.000 2.365 202 G HA2 0.430 4.390 3.960 0.000 0.000 0.249 202 G HA3 0.430 4.390 3.960 0.000 0.000 0.249 202 G C -0.411 174.599 174.900 0.183 0.000 1.288 202 G CA -0.371 44.851 45.100 0.205 0.000 0.887 202 G HN 0.646 nan 8.290 nan 0.000 0.524 203 V N 4.925 125.050 119.914 0.352 0.000 2.417 203 V HA 0.311 4.431 4.120 0.000 0.000 0.291 203 V C 0.186 176.438 176.094 0.264 0.000 1.024 203 V CA -1.033 61.402 62.300 0.226 0.000 0.861 203 V CB 1.524 33.453 31.823 0.176 0.000 0.985 203 V HN 0.655 nan 8.190 nan 0.000 0.436 204 M N 3.526 123.225 119.600 0.165 0.000 2.242 204 M HA 0.317 4.797 4.480 0.000 0.000 0.344 204 M C 0.564 176.925 176.300 0.100 0.000 1.140 204 M CA -0.181 55.209 55.300 0.150 0.000 1.160 204 M CB 0.283 32.938 32.600 0.091 0.000 1.491 204 M HN 0.932 nan 8.290 nan 0.000 0.459 205 E N 0.000 120.247 120.200 0.078 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.423 56.400 0.038 0.000 0.976 205 E CB 0.000 29.709 29.700 0.015 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440