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 2bns_1_C DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.310 176.300 0.016 0.000 2.045 11 D CA 0.000 54.004 54.000 0.006 0.000 0.868 11 D CB 0.000 40.804 40.800 0.007 0.000 0.688 12 L N 3.371 124.604 121.223 0.017 0.000 2.131 12 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 12 L C 1.883 178.776 176.870 0.037 0.000 1.092 12 L CA 2.613 57.468 54.840 0.025 0.000 0.759 12 L CB -1.269 40.800 42.059 0.017 0.000 0.903 12 L HN 0.705 nan 8.230 nan 0.000 0.435 13 A N -1.128 121.712 122.820 0.033 0.000 1.930 13 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 13 A C 2.422 180.048 177.584 0.070 0.000 1.175 13 A CA 1.778 53.840 52.037 0.042 0.000 0.627 13 A CB -0.563 18.455 19.000 0.030 0.000 0.815 13 A HN 0.515 nan 8.150 nan 0.000 0.443 14 S N -0.649 115.090 115.700 0.065 0.000 2.383 14 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 14 S C 1.847 176.521 174.600 0.124 0.000 1.026 14 S CA 1.308 59.559 58.200 0.085 0.000 0.981 14 S CB -0.352 62.871 63.200 0.039 0.000 0.818 14 S HN 0.523 nan 8.310 nan 0.000 0.472 15 L N 1.784 123.064 121.223 0.095 0.000 2.083 15 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 15 L C 2.219 179.205 176.870 0.194 0.000 1.083 15 L CA 1.783 56.702 54.840 0.131 0.000 0.752 15 L CB -0.806 41.300 42.059 0.079 0.000 0.899 15 L HN 0.232 nan 8.230 nan 0.000 0.433 16 A N -0.668 122.239 122.820 0.145 0.000 1.897 16 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 16 A C 2.232 179.937 177.584 0.201 0.000 1.181 16 A CA 1.686 53.806 52.037 0.139 0.000 0.620 16 A CB -0.807 18.238 19.000 0.074 0.000 0.821 16 A HN 0.458 nan 8.150 nan 0.000 0.443 17 I N -1.794 118.907 120.570 0.219 0.000 2.286 17 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 17 I C 2.170 178.569 176.117 0.471 0.000 1.104 17 I CA 1.313 62.789 61.300 0.294 0.000 1.397 17 I CB -0.507 37.653 38.000 0.266 0.000 1.072 17 I HN 0.483 nan 8.210 nan 0.000 0.417 18 Y N 0.576 121.042 120.300 0.277 0.000 2.145 18 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 18 Y C 2.646 178.704 175.900 0.264 0.000 1.145 18 Y CA 2.065 60.326 58.100 0.268 0.000 1.148 18 Y CB -0.563 37.988 38.460 0.152 0.000 0.981 18 Y HN 0.154 nan 8.280 nan 0.000 0.507 19 S N 0.300 116.170 115.700 0.282 0.000 2.359 19 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 19 S C 1.783 176.464 174.600 0.135 0.000 1.035 19 S CA 1.630 59.920 58.200 0.151 0.000 1.018 19 S CB -0.902 62.399 63.200 0.169 0.000 0.876 19 S HN 0.603 nan 8.310 nan 0.000 0.448 20 F N 0.474 120.466 119.950 0.071 0.000 2.171 20 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 20 F C 1.779 177.609 175.800 0.051 0.000 1.090 20 F CA 1.223 59.246 58.000 0.039 0.000 1.293 20 F CB -0.326 38.628 39.000 -0.077 0.000 1.013 20 F HN 0.241 nan 8.300 nan 0.000 0.486 21 W N 0.115 121.505 121.300 0.150 0.000 2.363 21 W HA -0.204 4.456 4.660 -0.000 0.000 0.296 21 W C 2.221 178.667 176.519 -0.121 0.000 1.212 21 W CA 0.533 57.895 57.345 0.028 0.000 1.260 21 W CB -0.234 29.246 29.460 0.034 0.000 1.131 21 W HN -0.042 nan 8.180 nan 0.000 0.530 22 I N -0.583 120.003 120.570 0.026 0.000 2.179 22 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 22 I C 2.235 178.312 176.117 -0.066 0.000 1.088 22 I CA 1.394 62.655 61.300 -0.065 0.000 1.357 22 I CB -1.982 35.937 38.000 -0.135 0.000 1.051 22 I HN 0.008 nan 8.210 nan 0.000 0.409 23 F N 1.630 121.443 119.950 -0.229 0.000 2.154 23 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 23 F C 2.319 177.919 175.800 -0.334 0.000 1.087 23 F CA 1.618 59.435 58.000 -0.304 0.000 1.274 23 F CB -0.416 38.322 39.000 -0.437 0.000 1.009 23 F HN 0.017 nan 8.300 nan 0.000 0.485 24 L N 0.217 121.101 121.223 -0.564 0.000 2.156 24 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 24 L C 2.456 179.151 176.870 -0.292 0.000 1.095 24 L CA 1.638 56.134 54.840 -0.574 0.000 0.770 24 L CB -1.035 40.772 42.059 -0.420 0.000 0.914 24 L HN 0.160 nan 8.230 nan 0.000 0.439 25 A N -0.678 122.064 122.820 -0.130 0.000 1.930 25 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 25 A C 2.306 179.862 177.584 -0.047 0.000 1.175 25 A CA 1.327 53.355 52.037 -0.016 0.000 0.627 25 A CB -1.428 17.590 19.000 0.028 0.000 0.815 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 G N -0.232 108.471 108.800 -0.162 0.000 2.422 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 26 G C 1.487 176.311 174.900 -0.127 0.000 1.146 26 G CA 1.217 46.226 45.100 -0.151 0.000 0.769 26 G HN 0.474 nan 8.290 nan 0.000 0.547 27 L N 0.577 121.582 121.223 -0.362 0.000 2.072 27 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 27 L C 2.630 179.456 176.870 -0.073 0.000 1.079 27 L CA 1.212 55.867 54.840 -0.308 0.000 0.752 27 L CB -0.339 41.335 42.059 -0.642 0.000 0.906 27 L HN 0.230 nan 8.230 nan 0.000 0.436 28 I N -1.490 119.029 120.570 -0.085 0.000 2.286 28 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 28 I C 2.307 178.391 176.117 -0.054 0.000 1.115 28 I CA 1.540 62.811 61.300 -0.048 0.000 1.392 28 I CB -0.366 37.634 38.000 0.001 0.000 1.065 28 I HN 0.365 nan 8.210 nan 0.000 0.418 29 Y N 0.459 120.725 120.300 -0.056 0.000 2.163 29 Y HA -0.358 4.192 4.550 -0.000 0.000 0.288 29 Y C 2.598 178.451 175.900 -0.079 0.000 1.136 29 Y CA 1.742 59.838 58.100 -0.006 0.000 1.147 29 Y CB -0.482 38.048 38.460 0.118 0.000 0.987 29 Y HN 0.201 nan 8.280 nan 0.000 0.509 30 Y N 0.334 120.658 120.300 0.039 0.000 2.128 30 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 30 Y C 1.946 177.743 175.900 -0.171 0.000 1.154 30 Y CA 2.014 60.083 58.100 -0.051 0.000 1.149 30 Y CB -0.644 37.798 38.460 -0.030 0.000 0.976 30 Y HN 0.177 nan 8.280 nan 0.000 0.505 31 L N -0.206 120.850 121.223 -0.278 0.000 2.027 31 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 31 L C 2.590 179.196 176.870 -0.440 0.000 1.074 31 L CA 1.626 56.240 54.840 -0.377 0.000 0.745 31 L CB -0.647 41.306 42.059 -0.177 0.000 0.898 31 L HN 0.215 nan 8.230 nan 0.000 0.433 32 Q N 0.129 119.616 119.800 -0.521 0.000 2.124 32 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 32 Q C 2.147 177.768 176.000 -0.632 0.000 0.977 32 Q CA 2.501 57.904 55.803 -0.667 0.000 0.850 32 Q CB -0.401 27.628 28.738 -1.182 0.000 0.901 32 Q HN 0.600 nan 8.270 nan 0.000 0.429 33 T N -2.250 111.932 114.554 -0.620 0.000 2.857 33 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 33 T C 1.487 175.940 174.700 -0.411 0.000 1.048 33 T CA 0.912 62.716 62.100 -0.493 0.000 1.139 33 T CB -0.237 68.371 68.868 -0.433 0.000 0.874 33 T HN 0.149 nan 8.240 nan 0.000 0.455 34 E N 1.888 121.804 120.200 -0.473 0.000 2.160 34 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 34 E C 1.631 178.063 176.600 -0.281 0.000 0.991 34 E CA 0.690 56.849 56.400 -0.401 0.000 0.810 34 E CB -0.345 29.017 29.700 -0.562 0.000 0.742 34 E HN 0.600 nan 8.360 nan 0.000 0.466 35 N N -0.207 118.310 118.700 -0.305 0.000 2.314 35 N HA 0.086 4.826 4.740 -0.000 0.000 0.200 35 N C 0.698 176.074 175.510 -0.223 0.000 1.135 35 N CA 0.107 53.025 53.050 -0.219 0.000 0.835 35 N CB 0.263 38.625 38.487 -0.207 0.000 0.989 35 N HN 0.180 nan 8.380 nan 0.000 0.478 36 M N -0.465 118.937 119.600 -0.330 0.000 2.475 36 M HA 0.208 4.688 4.480 -0.000 0.000 0.283 36 M C 1.260 177.456 176.300 -0.173 0.000 1.165 36 M CA -0.040 54.985 55.300 -0.459 0.000 0.976 36 M CB 0.537 32.623 32.600 -0.858 0.000 1.428 36 M HN -0.103 nan 8.290 nan 0.000 0.495 37 R N 0.521 120.967 120.500 -0.090 0.000 2.236 37 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 37 R C 0.030 176.358 176.300 0.047 0.000 1.036 37 R CA 0.730 56.820 56.100 -0.017 0.000 1.001 37 R CB 0.324 30.620 30.300 -0.007 0.000 0.896 37 R HN 0.343 nan 8.270 nan 0.000 0.464 38 E N -0.772 119.472 120.200 0.073 0.000 2.238 38 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 38 E C 0.240 176.930 176.600 0.150 0.000 0.887 38 E CA -0.169 56.283 56.400 0.087 0.000 0.769 38 E CB 1.975 31.706 29.700 0.052 0.000 1.187 38 E HN 0.186 nan 8.360 nan 0.000 0.416 39 G N 1.679 110.533 108.800 0.090 0.000 2.225 39 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 39 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 39 G C -0.258 174.611 174.900 -0.052 0.000 0.988 39 G CA 0.266 45.375 45.100 0.016 0.000 0.625 39 G HN 0.416 nan 8.290 nan 0.000 0.527 40 Y N 1.428 121.715 120.300 -0.023 0.000 2.419 40 Y HA 0.590 5.140 4.550 -0.000 0.000 0.328 40 Y C -1.673 174.219 175.900 -0.015 0.000 1.162 40 Y CA -2.218 55.870 58.100 -0.019 0.000 1.174 40 Y CB 1.029 39.476 38.460 -0.022 0.000 1.228 40 Y HN -0.013 nan 8.280 nan 0.000 0.473 41 P HA 0.157 nan 4.420 nan 0.000 0.272 41 P C -0.634 176.605 177.300 -0.103 0.000 1.223 41 P CA -0.412 62.740 63.100 0.086 0.000 0.784 41 P CB 0.550 32.287 31.700 0.062 0.000 0.923 42 L N 0.868 121.970 121.223 -0.202 0.000 2.492 42 L HA 0.130 4.470 4.340 -0.000 0.000 0.280 42 L C 0.883 177.682 176.870 -0.119 0.000 1.240 42 L CA 0.595 55.289 54.840 -0.244 0.000 0.831 42 L CB -0.244 41.685 42.059 -0.216 0.000 1.100 42 L HN 0.407 nan 8.230 nan 0.000 0.505 43 E N 0.664 120.796 120.200 -0.113 0.000 2.317 43 E HA 0.298 4.648 4.350 -0.000 0.000 0.270 43 E C -0.978 175.588 176.600 -0.055 0.000 0.885 43 E CA -0.907 55.450 56.400 -0.072 0.000 0.760 43 E CB 1.752 31.407 29.700 -0.075 0.000 1.227 43 E HN 0.503 nan 8.360 nan 0.000 0.434 44 N N 1.321 120.003 118.700 -0.030 0.000 2.326 44 N HA -0.026 4.714 4.740 -0.000 0.000 0.239 44 N C 0.614 176.121 175.510 -0.005 0.000 1.301 44 N CA 0.293 53.336 53.050 -0.011 0.000 0.909 44 N CB 0.528 39.016 38.487 0.001 0.000 1.156 44 N HN 0.554 nan 8.380 nan 0.000 0.462 45 E N -0.045 120.172 120.200 0.029 0.000 2.268 45 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 45 E C 0.351 177.003 176.600 0.086 0.000 0.995 45 E CA 0.787 57.228 56.400 0.068 0.000 0.836 45 E CB -0.019 29.799 29.700 0.197 0.000 0.763 45 E HN 0.555 nan 8.360 nan 0.000 0.491 46 D N -0.660 119.774 120.400 0.056 0.000 2.363 46 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 46 D C 1.341 177.649 176.300 0.013 0.000 1.020 46 D CA 0.846 54.870 54.000 0.040 0.000 0.892 46 D CB 0.207 41.024 40.800 0.028 0.000 0.900 46 D HN 0.204 nan 8.370 nan 0.000 0.531 47 G N -0.133 108.665 108.800 -0.003 0.000 2.234 47 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 47 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 47 G C 0.580 175.470 174.900 -0.018 0.000 0.997 47 G CA 0.365 45.454 45.100 -0.019 0.000 0.623 47 G HN 0.789 nan 8.290 nan 0.000 0.514 48 T N 0.203 114.751 114.554 -0.009 0.000 2.860 48 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 48 T C -2.450 172.242 174.700 -0.013 0.000 1.045 48 T CA -1.044 61.051 62.100 -0.008 0.000 1.071 48 T CB 1.583 70.450 68.868 -0.002 0.000 0.985 48 T HN 0.116 nan 8.240 nan 0.000 0.537 49 P HA 0.340 nan 4.420 nan 0.000 0.267 49 P C -0.436 176.859 177.300 -0.009 0.000 1.209 49 P CA -0.230 62.864 63.100 -0.010 0.000 0.763 49 P CB 0.124 31.823 31.700 -0.001 0.000 0.816 50 A N 3.888 126.699 122.820 -0.016 0.000 2.462 50 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 50 A C 1.645 179.229 177.584 -0.001 0.000 1.076 50 A CA 0.381 52.411 52.037 -0.011 0.000 0.773 50 A CB -0.151 18.836 19.000 -0.022 0.000 1.010 50 A HN 0.590 nan 8.150 nan 0.000 0.493 51 A N 2.230 125.050 122.820 0.001 0.000 1.969 51 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 51 A C 1.177 178.766 177.584 0.008 0.000 1.169 51 A CA 1.602 53.642 52.037 0.005 0.000 0.635 51 A CB -0.500 18.503 19.000 0.004 0.000 0.810 51 A HN 0.861 nan 8.150 nan 0.000 0.445 52 N N 0.403 119.107 118.700 0.007 0.000 2.437 52 N HA 0.226 4.966 4.740 -0.000 0.000 0.243 52 N C 0.280 175.806 175.510 0.027 0.000 1.041 52 N CA -0.141 52.916 53.050 0.012 0.000 0.940 52 N CB 0.623 39.114 38.487 0.007 0.000 1.133 52 N HN 0.141 nan 8.380 nan 0.000 0.506 53 Q N 2.255 122.082 119.800 0.046 0.000 2.219 53 Q HA 0.273 4.613 4.340 -0.000 0.000 0.209 53 Q C 0.497 176.578 176.000 0.136 0.000 0.854 53 Q CA 0.031 55.892 55.803 0.096 0.000 0.960 53 Q CB 0.581 29.378 28.738 0.097 0.000 1.116 53 Q HN 0.847 nan 8.270 nan 0.000 0.500 54 G N 2.311 111.159 108.800 0.080 0.000 2.710 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.668 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.668 54 G C -2.021 172.861 174.900 -0.029 0.000 1.320 54 G CA -0.271 44.866 45.100 0.063 0.000 0.860 54 G HN 0.099 nan 8.290 nan 0.000 0.538 55 P HA 0.221 nan 4.420 nan 0.000 0.230 55 P C 0.460 177.529 177.300 -0.385 0.000 1.168 55 P CA 0.695 63.596 63.100 -0.330 0.000 0.793 55 P CB 0.125 31.500 31.700 -0.541 0.000 0.851 56 F N 2.945 122.854 119.950 -0.068 0.000 2.396 56 F HA 0.388 4.915 4.527 -0.000 0.000 0.343 56 F C -1.646 174.054 175.800 -0.167 0.000 1.104 56 F CA -2.791 55.096 58.000 -0.188 0.000 1.161 56 F CB -0.173 38.633 39.000 -0.323 0.000 1.146 56 F HN -0.126 nan 8.300 nan 0.000 0.522 57 P HA 0.170 nan 4.420 nan 0.000 0.282 57 P C -0.420 176.838 177.300 -0.069 0.000 1.249 57 P CA -0.502 62.594 63.100 -0.007 0.000 0.806 57 P CB 1.207 32.928 31.700 0.035 0.000 0.984 58 L N 3.719 124.914 121.223 -0.047 0.000 2.593 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.287 58 L C -1.488 175.338 176.870 -0.073 0.000 1.243 58 L CA -0.737 54.062 54.840 -0.070 0.000 0.890 58 L CB -0.070 41.985 42.059 -0.008 0.000 1.134 58 L HN 0.323 nan 8.230 nan 0.000 0.502 59 P HA 0.148 nan 4.420 nan 0.000 0.277 59 P C -1.112 176.161 177.300 -0.045 0.000 1.240 59 P CA -0.729 62.319 63.100 -0.086 0.000 0.798 59 P CB 0.804 32.426 31.700 -0.130 0.000 0.979 60 K N 2.988 123.374 120.400 -0.024 0.000 2.350 60 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 60 K C -2.042 174.541 176.600 -0.028 0.000 1.027 60 K CA -1.415 54.863 56.287 -0.015 0.000 0.969 60 K CB -1.403 31.096 32.500 -0.001 0.000 0.954 60 K HN 0.361 nan 8.250 nan 0.000 0.474 61 P HA 0.018 nan 4.420 nan 0.000 0.268 61 P C -0.821 176.442 177.300 -0.061 0.000 1.208 61 P CA -0.228 62.852 63.100 -0.033 0.000 0.777 61 P CB 0.457 32.147 31.700 -0.018 0.000 0.875 62 K N -0.267 120.076 120.400 -0.095 0.000 2.443 62 K HA 0.725 5.045 4.320 -0.000 0.000 0.251 62 K C -1.254 175.207 176.600 -0.232 0.000 0.972 62 K CA -0.711 55.467 56.287 -0.182 0.000 0.833 62 K CB 1.528 33.873 32.500 -0.258 0.000 1.317 62 K HN 0.191 nan 8.250 nan 0.000 0.441 63 T N 2.117 116.494 114.554 -0.294 0.000 2.841 63 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 63 T C -1.260 173.212 174.700 -0.380 0.000 1.000 63 T CA -0.480 61.488 62.100 -0.220 0.000 0.977 63 T CB 0.284 69.095 68.868 -0.095 0.000 0.979 63 T HN 0.369 nan 8.240 nan 0.000 0.446 64 F N 2.110 122.057 119.950 -0.005 0.000 2.450 64 F HA 0.576 5.103 4.527 -0.000 0.000 0.332 64 F C 0.415 176.209 175.800 -0.011 0.000 1.093 64 F CA -1.185 56.810 58.000 -0.009 0.000 1.003 64 F CB 1.011 40.006 39.000 -0.009 0.000 1.151 64 F HN 0.314 nan 8.300 nan 0.000 0.474 65 I N 4.767 125.436 120.570 0.164 0.000 2.307 65 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 65 I C -0.475 175.680 176.117 0.063 0.000 1.021 65 I CA -0.436 60.913 61.300 0.083 0.000 1.224 65 I CB 0.724 38.746 38.000 0.037 0.000 1.376 65 I HN 0.334 nan 8.210 nan 0.000 0.470 66 L N 8.206 129.455 121.223 0.044 0.000 2.397 66 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 66 L C -1.880 174.955 176.870 -0.058 0.000 1.148 66 L CA -1.689 53.151 54.840 -0.000 0.000 0.825 66 L CB 0.038 42.106 42.059 0.014 0.000 1.117 66 L HN 0.319 nan 8.230 nan 0.000 0.456 67 P HA 0.068 nan 4.420 nan 0.000 0.272 67 P C -0.480 176.626 177.300 -0.322 0.000 1.240 67 P CA -0.037 62.837 63.100 -0.377 0.000 0.791 67 P CB 0.315 31.595 31.700 -0.700 0.000 0.978 68 H N -0.661 118.415 119.070 0.010 0.000 2.936 68 H HA -0.159 4.397 4.556 -0.000 0.000 0.276 68 H C 1.137 176.477 175.328 0.019 0.000 1.216 68 H CA 1.110 57.167 56.048 0.014 0.000 1.132 68 H CB -2.357 27.413 29.762 0.012 0.000 1.303 68 H HN 0.932 nan 8.280 nan 0.000 0.370 69 G N 0.121 108.965 108.800 0.075 0.000 2.153 69 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.252 69 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.252 69 G C 1.205 176.138 174.900 0.055 0.000 0.994 69 G CA 0.497 45.631 45.100 0.057 0.000 0.698 69 G HN 0.457 nan 8.290 nan 0.000 0.521 70 R N 0.418 120.952 120.500 0.057 0.000 2.323 70 R HA 0.321 4.661 4.340 -0.000 0.000 0.198 70 R C 1.759 178.084 176.300 0.042 0.000 0.988 70 R CA 1.416 57.550 56.100 0.055 0.000 1.041 70 R CB -0.600 29.739 30.300 0.064 0.000 0.926 70 R HN 1.639 nan 8.270 nan 0.000 0.476 71 G N 0.147 108.969 108.800 0.036 0.000 2.451 71 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.208 71 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.208 71 G C -0.563 174.362 174.900 0.042 0.000 1.248 71 G CA -0.255 44.867 45.100 0.036 0.000 0.989 71 G HN 0.305 nan 8.290 nan 0.000 0.559 72 T N -2.209 112.375 114.554 0.049 0.000 2.916 72 T HA 0.670 5.020 4.350 -0.000 0.000 0.305 72 T C -0.742 174.008 174.700 0.082 0.000 1.119 72 T CA -0.494 61.647 62.100 0.069 0.000 1.008 72 T CB 2.052 70.951 68.868 0.051 0.000 1.129 72 T HN 1.588 nan 8.240 nan 0.000 0.480 73 L N 2.314 123.616 121.223 0.132 0.000 2.322 73 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 73 L C -0.917 176.048 176.870 0.159 0.000 1.014 73 L CA -0.383 54.546 54.840 0.147 0.000 0.815 73 L CB 1.779 43.947 42.059 0.181 0.000 1.247 73 L HN 0.985 nan 8.230 nan 0.000 0.421 74 T N 4.644 119.257 114.554 0.099 0.000 2.792 74 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 74 T C -0.515 174.225 174.700 0.068 0.000 0.990 74 T CA -0.413 61.723 62.100 0.059 0.000 0.960 74 T CB 1.602 70.487 68.868 0.027 0.000 0.939 74 T HN 0.481 nan 8.240 nan 0.000 0.439 75 V N 1.968 121.919 119.914 0.061 0.000 2.808 75 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 75 V C -2.899 173.208 176.094 0.021 0.000 1.099 75 V CA -2.891 59.448 62.300 0.065 0.000 0.920 75 V CB 2.037 33.933 31.823 0.123 0.000 1.014 75 V HN 0.556 nan 8.190 nan 0.000 0.425 76 P HA 0.641 nan 4.420 nan 0.000 0.274 76 P C 0.022 177.340 177.300 0.029 0.000 1.237 76 P CA 0.390 63.509 63.100 0.031 0.000 0.793 76 P CB 1.834 33.551 31.700 0.029 0.000 0.977 77 G N 0.251 109.072 108.800 0.034 0.000 2.606 77 G HA2 0.489 4.449 3.960 -0.000 0.000 0.300 77 G HA3 0.489 4.449 3.960 -0.000 0.000 0.300 77 G C -3.083 171.832 174.900 0.026 0.000 1.360 77 G CA -1.042 44.074 45.100 0.028 0.000 0.783 77 G HN 0.248 nan 8.290 nan 0.000 0.484 78 P HA 0.238 nan 4.420 nan 0.000 0.255 78 P C -0.656 176.654 177.300 0.016 0.000 1.173 78 P CA 0.589 63.699 63.100 0.017 0.000 0.780 78 P CB 0.660 32.369 31.700 0.015 0.000 0.758 79 E N 2.198 122.405 120.200 0.012 0.000 2.166 79 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 79 E C -0.676 175.923 176.600 -0.003 0.000 0.941 79 E CA -0.456 55.948 56.400 0.006 0.000 0.784 79 E CB 0.817 30.520 29.700 0.005 0.000 1.115 79 E HN 0.414 nan 8.360 nan 0.000 0.399 80 S N 2.858 118.555 115.700 -0.005 0.000 2.556 80 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 80 S C -0.997 173.589 174.600 -0.023 0.000 1.135 80 S CA -1.152 57.038 58.200 -0.015 0.000 0.858 80 S CB 1.297 64.492 63.200 -0.009 0.000 1.114 80 S HN 0.397 nan 8.310 nan 0.000 0.468 81 E N 2.303 122.478 120.200 -0.043 0.000 2.052 81 E HA 0.152 4.502 4.350 -0.000 0.000 0.283 81 E C -0.851 175.721 176.600 -0.047 0.000 1.071 81 E CA -0.384 55.978 56.400 -0.063 0.000 0.851 81 E CB 0.263 29.898 29.700 -0.109 0.000 1.066 81 E HN 0.657 nan 8.360 nan 0.000 0.396 82 D N 4.832 125.222 120.400 -0.017 0.000 2.508 82 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 82 D C 0.224 176.529 176.300 0.008 0.000 1.171 82 D CA -0.384 53.618 54.000 0.002 0.000 1.006 82 D CB -0.265 40.549 40.800 0.024 0.000 1.073 82 D HN 0.400 nan 8.370 nan 0.000 0.513 83 R N -0.731 119.747 120.500 -0.036 0.000 2.858 83 R HA 0.433 4.773 4.340 -0.000 0.000 0.252 83 R C -3.429 172.823 176.300 -0.080 0.000 1.063 83 R CA -1.385 54.686 56.100 -0.049 0.000 0.955 83 R CB -0.285 29.919 30.300 -0.159 0.000 1.259 83 R HN -0.130 nan 8.270 nan 0.000 0.477 84 P HA 0.210 nan 4.420 nan 0.000 0.271 84 P C -0.552 176.694 177.300 -0.089 0.000 1.216 84 P CA -0.449 62.622 63.100 -0.049 0.000 0.776 84 P CB 0.486 32.177 31.700 -0.014 0.000 0.881 85 I N 1.965 122.485 120.570 -0.083 0.000 2.328 85 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 85 I C 0.545 176.631 176.117 -0.053 0.000 1.012 85 I CA -1.160 60.082 61.300 -0.096 0.000 1.195 85 I CB 0.700 38.641 38.000 -0.098 0.000 1.350 85 I HN 0.359 nan 8.210 nan 0.000 0.464 86 A N 8.513 131.304 122.820 -0.049 0.000 3.091 86 A HA 0.580 4.900 4.320 -0.000 0.000 0.264 86 A C -0.027 177.546 177.584 -0.019 0.000 1.673 86 A CA -0.026 51.994 52.037 -0.028 0.000 1.362 86 A CB -0.411 18.573 19.000 -0.027 0.000 1.137 86 A HN 0.687 nan 8.150 nan 0.000 0.617 87 L N 0.223 121.447 121.223 0.001 0.000 2.350 87 L HA 0.847 5.187 4.340 -0.000 0.000 0.260 87 L C 0.054 176.957 176.870 0.054 0.000 1.015 87 L CA -0.764 54.098 54.840 0.037 0.000 0.821 87 L CB 2.350 44.449 42.059 0.067 0.000 1.370 87 L HN 0.435 nan 8.230 nan 0.000 0.416 88 A N 1.306 124.158 122.820 0.053 0.000 2.435 88 A HA 0.687 5.007 4.320 -0.000 0.000 0.304 88 A C -0.824 176.717 177.584 -0.072 0.000 1.064 88 A CA -0.655 51.388 52.037 0.011 0.000 0.727 88 A CB 1.689 20.679 19.000 -0.017 0.000 1.284 88 A HN 0.749 nan 8.150 nan 0.000 0.415 89 R N 0.228 120.626 120.500 -0.171 0.000 2.623 89 R HA 0.265 4.605 4.340 -0.000 0.000 0.271 89 R C 0.194 176.337 176.300 -0.262 0.000 1.043 89 R CA 0.744 56.592 56.100 -0.421 0.000 1.083 89 R CB 0.360 30.504 30.300 -0.260 0.000 0.974 89 R HN 0.716 nan 8.270 nan 0.000 0.436 90 T N 1.615 116.004 114.554 -0.276 0.000 3.054 90 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 90 T C -0.762 173.818 174.700 -0.200 0.000 1.035 90 T CA 0.422 62.421 62.100 -0.168 0.000 0.941 90 T CB 0.686 69.497 68.868 -0.095 0.000 1.026 90 T HN 0.691 nan 8.240 nan 0.000 0.533 91 A N -0.277 122.439 122.820 -0.173 0.000 2.594 91 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 91 A C 0.754 178.299 177.584 -0.066 0.000 1.056 91 A CA -0.607 51.327 52.037 -0.173 0.000 0.693 91 A CB 0.296 19.117 19.000 -0.297 0.000 1.278 91 A HN -0.086 nan 8.150 nan 0.000 0.408 92 V N 1.163 121.046 119.914 -0.052 0.000 2.255 92 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 92 V C 1.731 177.847 176.094 0.036 0.000 1.051 92 V CA 2.551 64.844 62.300 -0.012 0.000 1.018 92 V CB -0.825 30.991 31.823 -0.012 0.000 0.641 92 V HN 1.127 nan 8.190 nan 0.000 0.445 93 S N -0.262 115.490 115.700 0.088 0.000 2.652 93 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 93 S C -0.183 174.532 174.600 0.191 0.000 1.243 93 S CA -0.806 57.473 58.200 0.132 0.000 0.999 93 S CB 1.040 64.335 63.200 0.158 0.000 0.973 93 S HN 0.474 nan 8.310 nan 0.000 0.544 94 E N -0.223 120.048 120.200 0.119 0.000 2.349 94 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 94 E C 0.833 177.432 176.600 -0.002 0.000 1.064 94 E CA 0.138 56.592 56.400 0.089 0.000 0.886 94 E CB 0.850 30.575 29.700 0.043 0.000 1.036 94 E HN 1.104 nan 8.360 nan 0.000 0.413 95 G N 1.381 110.158 108.800 -0.037 0.000 2.192 95 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 95 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 95 G C -0.308 174.392 174.900 -0.335 0.000 0.999 95 G CA -0.599 44.364 45.100 -0.228 0.000 0.659 95 G HN 0.339 nan 8.290 nan 0.000 0.503 96 F N 1.378 121.357 119.950 0.049 0.000 2.470 96 F HA 0.653 5.180 4.527 0.000 0.000 0.329 96 F C -1.648 174.212 175.800 0.099 0.000 1.072 96 F CA -2.452 55.571 58.000 0.038 0.000 0.989 96 F CB 1.040 40.036 39.000 -0.006 0.000 1.193 96 F HN -0.193 nan 8.300 nan 0.000 0.481 97 P HA 0.008 nan 4.420 nan 0.000 0.267 97 P C -1.055 176.401 177.300 0.260 0.000 1.201 97 P CA 0.266 63.508 63.100 0.237 0.000 0.775 97 P CB 0.270 32.065 31.700 0.159 0.000 0.854 98 H N 0.139 119.240 119.070 0.052 0.000 2.481 98 H HA 0.538 5.094 4.556 -0.000 0.000 0.333 98 H C -0.255 175.089 175.328 0.027 0.000 1.066 98 H CA -1.026 55.042 56.048 0.033 0.000 1.209 98 H CB 1.637 31.408 29.762 0.016 0.000 1.445 98 H HN 0.445 nan 8.280 nan 0.000 0.488 99 A N 5.152 128.031 122.820 0.099 0.000 2.301 99 A HA 0.381 4.701 4.320 -0.000 0.000 0.312 99 A C -2.443 175.166 177.584 0.041 0.000 1.182 99 A CA -1.753 50.322 52.037 0.063 0.000 0.826 99 A CB 0.289 19.306 19.000 0.028 0.000 1.134 99 A HN 0.421 nan 8.150 nan 0.000 0.501 100 P HA 0.049 nan 4.420 nan 0.000 0.264 100 P C 1.023 178.307 177.300 -0.026 0.000 1.193 100 P CA 0.488 63.574 63.100 -0.024 0.000 0.763 100 P CB 0.682 32.327 31.700 -0.091 0.000 0.810 101 T N -0.008 114.531 114.554 -0.024 0.000 3.035 101 T HA 0.166 4.516 4.350 -0.000 0.000 0.259 101 T C 1.090 175.773 174.700 -0.028 0.000 1.078 101 T CA 0.862 62.949 62.100 -0.021 0.000 1.132 101 T CB -0.284 68.576 68.868 -0.014 0.000 0.900 101 T HN 0.411 nan 8.240 nan 0.000 0.480 102 G N 0.555 109.330 108.800 -0.040 0.000 3.247 102 G HA2 0.435 4.395 3.960 -0.000 0.000 0.163 102 G HA3 0.435 4.395 3.960 -0.000 0.000 0.163 102 G C -1.386 173.473 174.900 -0.069 0.000 1.206 102 G CA -0.345 44.731 45.100 -0.040 0.000 0.918 102 G HN 0.251 nan 8.290 nan 0.000 0.625 103 D N 1.030 121.392 120.400 -0.065 0.000 2.347 103 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 103 D C -1.164 175.044 176.300 -0.154 0.000 1.149 103 D CA -2.088 51.853 54.000 -0.098 0.000 0.850 103 D CB 1.932 42.708 40.800 -0.040 0.000 1.061 103 D HN -0.066 nan 8.370 nan 0.000 0.487 104 P HA -0.138 nan 4.420 nan 0.000 0.218 104 P C 1.755 178.895 177.300 -0.266 0.000 1.149 104 P CA 0.893 63.742 63.100 -0.419 0.000 0.817 104 P CB 0.303 31.390 31.700 -1.022 0.000 0.785 105 M N -0.086 119.365 119.600 -0.249 0.000 2.132 105 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 105 M C 2.019 178.416 176.300 0.163 0.000 1.065 105 M CA 1.902 57.170 55.300 -0.052 0.000 1.122 105 M CB -0.834 31.676 32.600 -0.150 0.000 1.365 105 M HN 0.003 nan 8.290 nan 0.000 0.411 106 K N -0.199 120.280 120.400 0.131 0.000 2.228 106 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 106 K C 1.013 177.713 176.600 0.166 0.000 1.051 106 K CA 0.771 57.161 56.287 0.172 0.000 0.960 106 K CB -0.001 32.562 32.500 0.106 0.000 0.743 106 K HN 0.247 nan 8.250 nan 0.000 0.458 107 D N -0.027 120.439 120.400 0.109 0.000 2.354 107 D HA 0.039 4.679 4.640 -0.000 0.000 0.209 107 D C 0.641 177.014 176.300 0.122 0.000 1.015 107 D CA 0.550 54.611 54.000 0.102 0.000 0.867 107 D CB 0.571 41.378 40.800 0.011 0.000 0.933 107 D HN 0.311 nan 8.370 nan 0.000 0.520 108 G N 1.079 109.985 108.800 0.177 0.000 2.326 108 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.286 108 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.286 108 G C 0.255 175.109 174.900 -0.077 0.000 1.096 108 G CA 0.444 45.629 45.100 0.141 0.000 1.003 108 G HN 0.392 nan 8.290 nan 0.000 0.503 109 V N -2.728 117.178 119.914 -0.015 0.000 3.126 109 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 109 V C 1.613 177.756 176.094 0.081 0.000 1.138 109 V CA 0.112 62.397 62.300 -0.025 0.000 1.034 109 V CB 1.235 33.030 31.823 -0.046 0.000 1.075 109 V HN 2.284 nan 8.190 nan 0.000 0.442 110 G N 1.583 110.431 108.800 0.078 0.000 2.614 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.303 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.303 110 G C -0.911 174.050 174.900 0.102 0.000 1.270 110 G CA 0.586 45.760 45.100 0.125 0.000 0.988 110 G HN 0.963 nan 8.290 nan 0.000 0.551 111 P HA 0.166 nan 4.420 nan 0.000 0.234 111 P C 1.145 178.496 177.300 0.084 0.000 1.167 111 P CA 1.900 65.019 63.100 0.031 0.000 0.763 111 P CB -0.183 31.469 31.700 -0.080 0.000 0.835 112 A N -0.731 122.197 122.820 0.181 0.000 2.307 112 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 112 A C 1.102 178.798 177.584 0.186 0.000 1.228 112 A CA 0.000 52.143 52.037 0.177 0.000 0.857 112 A CB -0.623 18.496 19.000 0.199 0.000 0.897 112 A HN 0.089 nan 8.150 nan 0.000 0.495 113 S N 1.239 117.007 115.700 0.113 0.000 2.579 113 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 113 S C -0.173 174.520 174.600 0.156 0.000 1.345 113 S CA -0.069 58.152 58.200 0.035 0.000 1.031 113 S CB 0.177 63.356 63.200 -0.036 0.000 0.892 113 S HN 0.646 nan 8.310 nan 0.000 0.529 114 W N 0.331 121.645 121.300 0.024 0.000 2.962 114 W HA 0.737 5.397 4.660 -0.000 0.000 0.341 114 W C -1.898 174.627 176.519 0.009 0.000 1.155 114 W CA -1.063 56.294 57.345 0.019 0.000 1.165 114 W CB 0.276 29.750 29.460 0.023 0.000 1.435 114 W HN 0.248 nan 8.180 nan 0.000 0.546 115 V N 1.996 122.104 119.914 0.325 0.000 2.667 115 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 115 V C 0.500 176.796 176.094 0.337 0.000 1.048 115 V CA -0.874 61.525 62.300 0.165 0.000 0.928 115 V CB 1.354 33.231 31.823 0.092 0.000 1.004 115 V HN 0.712 nan 8.190 nan 0.000 0.444 116 A N 5.162 128.116 122.820 0.222 0.000 2.981 116 A HA 0.316 4.636 4.320 -0.000 0.000 0.280 116 A C 0.692 178.372 177.584 0.160 0.000 1.743 116 A CA -0.121 52.080 52.037 0.273 0.000 1.430 116 A CB -0.687 18.420 19.000 0.179 0.000 1.085 116 A HN 0.815 nan 8.150 nan 0.000 0.597 117 R N 0.373 120.964 120.500 0.152 0.000 2.583 117 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 117 R C 0.535 176.877 176.300 0.069 0.000 1.101 117 R CA -0.797 55.356 56.100 0.089 0.000 1.180 117 R CB 0.667 31.012 30.300 0.076 0.000 1.128 117 R HN 0.683 nan 8.270 nan 0.000 0.568 118 R N 1.172 121.701 120.500 0.049 0.000 2.538 118 R HA -0.126 4.214 4.340 -0.000 0.000 0.282 118 R C -0.162 176.154 176.300 0.027 0.000 1.009 118 R CA 0.262 56.384 56.100 0.037 0.000 1.063 118 R CB 0.243 30.563 30.300 0.034 0.000 0.945 118 R HN 0.467 nan 8.270 nan 0.000 0.414 119 D N 5.124 125.534 120.400 0.018 0.000 2.977 119 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 119 D C -0.741 175.560 176.300 0.003 0.000 1.206 119 D CA 0.291 54.290 54.000 -0.001 0.000 0.902 119 D CB -0.301 40.495 40.800 -0.006 0.000 1.131 119 D HN 0.328 nan 8.370 nan 0.000 0.447 120 L N 0.542 121.772 121.223 0.013 0.000 2.393 120 L HA 0.512 4.852 4.340 -0.000 0.000 0.260 120 L C -2.363 174.522 176.870 0.024 0.000 1.002 120 L CA -2.258 52.593 54.840 0.018 0.000 0.818 120 L CB 2.612 44.687 42.059 0.027 0.000 1.369 120 L HN -0.151 nan 8.230 nan 0.000 0.412 121 P HA 0.107 nan 4.420 nan 0.000 0.277 121 P C -0.995 176.332 177.300 0.044 0.000 1.240 121 P CA -0.425 62.699 63.100 0.040 0.000 0.798 121 P CB 0.644 32.369 31.700 0.042 0.000 0.979 122 E N 1.420 121.652 120.200 0.053 0.000 2.384 122 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 122 E C -0.853 175.775 176.600 0.047 0.000 1.012 122 E CA -0.327 56.105 56.400 0.053 0.000 0.901 122 E CB 0.157 29.889 29.700 0.054 0.000 0.967 122 E HN 0.171 nan 8.360 nan 0.000 0.435 123 L N 4.576 125.831 121.223 0.053 0.000 2.322 123 L HA 0.230 4.570 4.340 -0.000 0.000 0.279 123 L C 0.246 177.135 176.870 0.033 0.000 1.036 123 L CA -0.509 54.335 54.840 0.007 0.000 0.807 123 L CB 1.133 43.138 42.059 -0.091 0.000 1.226 123 L HN 0.706 nan 8.230 nan 0.000 0.433 124 D N 0.939 121.333 120.400 -0.009 0.000 2.356 124 D HA 0.104 4.744 4.640 -0.000 0.000 0.258 124 D C 1.261 177.549 176.300 -0.019 0.000 1.279 124 D CA 0.155 54.148 54.000 -0.013 0.000 1.016 124 D CB 0.164 40.955 40.800 -0.014 0.000 1.107 124 D HN 0.542 nan 8.370 nan 0.000 0.544 125 G N -1.494 107.227 108.800 -0.133 0.000 2.442 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 125 G C 1.137 175.897 174.900 -0.233 0.000 1.141 125 G CA 0.684 45.663 45.100 -0.203 0.000 0.763 125 G HN 0.639 nan 8.290 nan 0.000 0.554 126 H N 0.202 119.222 119.070 -0.084 0.000 2.533 126 H HA 0.231 4.787 4.556 -0.000 0.000 0.271 126 H C 2.126 177.211 175.328 -0.404 0.000 1.000 126 H CA 0.371 56.284 56.048 -0.224 0.000 1.149 126 H CB 0.013 29.552 29.762 -0.372 0.000 1.375 126 H HN 0.443 nan 8.280 nan 0.000 0.582 127 G N 1.015 109.552 108.800 -0.438 0.000 2.179 127 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 127 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 127 G C -0.017 174.740 174.900 -0.239 0.000 0.977 127 G CA 0.177 44.857 45.100 -0.700 0.000 0.641 127 G HN 0.581 nan 8.290 nan 0.000 0.533 128 H N 0.332 119.339 119.070 -0.105 0.000 2.546 128 H HA 0.396 4.952 4.556 -0.000 0.000 0.365 128 H C 0.485 175.778 175.328 -0.058 0.000 1.220 128 H CA -0.862 55.152 56.048 -0.057 0.000 1.386 128 H CB 0.473 30.231 29.762 -0.007 0.000 1.510 128 H HN 0.111 nan 8.280 nan 0.000 0.591 129 N N 1.693 120.444 118.700 0.085 0.000 2.458 129 N HA -0.076 4.664 4.740 -0.000 0.000 0.258 129 N C 1.094 176.624 175.510 0.034 0.000 1.219 129 N CA 0.227 53.297 53.050 0.034 0.000 0.902 129 N CB 0.955 39.447 38.487 0.010 0.000 1.076 129 N HN 0.614 nan 8.380 nan 0.000 0.455 130 K N 2.010 122.431 120.400 0.036 0.000 2.057 130 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 130 K C 0.100 176.716 176.600 0.027 0.000 1.050 130 K CA 0.928 57.236 56.287 0.036 0.000 0.935 130 K CB 0.187 32.715 32.500 0.047 0.000 0.715 130 K HN 0.520 nan 8.250 nan 0.000 0.439 131 I N 1.818 122.424 120.570 0.060 0.000 2.362 131 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 131 I C -0.727 175.405 176.117 0.025 0.000 0.994 131 I CA -0.621 60.740 61.300 0.102 0.000 1.158 131 I CB 1.833 39.993 38.000 0.266 0.000 1.315 131 I HN -0.029 nan 8.210 nan 0.000 0.451 132 K N 7.161 127.473 120.400 -0.146 0.000 2.426 132 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 132 K C -2.664 173.508 176.600 -0.715 0.000 0.941 132 K CA -1.778 54.257 56.287 -0.420 0.000 0.808 132 K CB 2.677 34.974 32.500 -0.338 0.000 1.265 132 K HN 0.199 nan 8.250 nan 0.000 0.432 133 P HA 0.003 nan 4.420 nan 0.000 0.269 133 P C 0.172 177.149 177.300 -0.538 0.000 1.209 133 P CA 0.053 62.387 63.100 -1.276 0.000 0.776 133 P CB 0.678 31.605 31.700 -1.289 0.000 0.876 134 M N 2.054 121.475 119.600 -0.297 0.000 2.296 134 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 134 M C 1.612 177.859 176.300 -0.088 0.000 1.064 134 M CA 1.764 56.981 55.300 -0.138 0.000 1.109 134 M CB -0.244 32.352 32.600 -0.007 0.000 1.396 134 M HN 0.261 nan 8.290 nan 0.000 0.430 135 K N -0.278 120.055 120.400 -0.112 0.000 2.211 135 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 135 K C 1.385 177.927 176.600 -0.097 0.000 1.050 135 K CA 1.164 57.406 56.287 -0.074 0.000 0.945 135 K CB -0.101 32.362 32.500 -0.062 0.000 0.732 135 K HN 0.346 nan 8.250 nan 0.000 0.451 136 A N 0.626 123.343 122.820 -0.171 0.000 2.345 136 A HA 0.359 4.679 4.320 -0.000 0.000 0.225 136 A C 0.468 177.975 177.584 -0.128 0.000 1.243 136 A CA -0.092 51.850 52.037 -0.159 0.000 0.875 136 A CB 0.339 19.203 19.000 -0.227 0.000 0.929 136 A HN 0.157 nan 8.150 nan 0.000 0.502 137 A N 0.594 123.360 122.820 -0.091 0.000 2.536 137 A HA 0.669 4.989 4.320 -0.000 0.000 0.329 137 A C 0.414 178.114 177.584 0.194 0.000 1.321 137 A CA 0.078 52.102 52.037 -0.022 0.000 0.804 137 A CB -0.275 18.565 19.000 -0.267 0.000 1.126 137 A HN 1.121 nan 8.150 nan 0.000 0.480 138 A N 1.314 124.225 122.820 0.151 0.000 2.561 138 A HA 0.458 4.778 4.320 -0.000 0.000 0.251 138 A C 1.620 179.308 177.584 0.174 0.000 1.062 138 A CA 1.142 53.258 52.037 0.131 0.000 0.761 138 A CB -0.567 18.474 19.000 0.068 0.000 0.986 138 A HN 2.597 nan 8.150 nan 0.000 0.510 139 G N 1.885 110.756 108.800 0.118 0.000 2.254 139 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 139 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 139 G C 0.115 175.066 174.900 0.086 0.000 1.003 139 G CA 0.055 45.175 45.100 0.034 0.000 0.622 139 G HN 0.686 nan 8.290 nan 0.000 0.507 140 F N 3.967 123.984 119.950 0.112 0.000 2.529 140 F HA 0.586 5.113 4.527 -0.000 0.000 0.365 140 F C 1.264 177.174 175.800 0.183 0.000 1.102 140 F CA 0.892 58.966 58.000 0.124 0.000 1.271 140 F CB 0.602 39.624 39.000 0.037 0.000 1.120 140 F HN 0.505 nan 8.300 nan 0.000 0.579 141 H N -0.144 119.013 119.070 0.146 0.000 2.981 141 H HA 0.411 4.967 4.556 -0.000 0.000 0.327 141 H C -1.660 173.719 175.328 0.085 0.000 1.342 141 H CA -1.213 54.889 56.048 0.090 0.000 1.123 141 H CB 0.362 30.146 29.762 0.036 0.000 1.851 141 H HN 0.245 nan 8.280 nan 0.000 0.531 142 V N 2.679 122.614 119.914 0.036 0.000 2.439 142 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 142 V C 1.467 177.522 176.094 -0.064 0.000 1.040 142 V CA 0.791 63.075 62.300 -0.027 0.000 1.002 142 V CB 0.752 32.603 31.823 0.046 0.000 1.000 142 V HN 0.894 nan 8.190 nan 0.000 0.477 143 S N 3.287 118.890 115.700 -0.162 0.000 2.492 143 S HA 0.560 5.030 4.470 -0.000 0.000 0.218 143 S C 0.570 175.166 174.600 -0.006 0.000 1.016 143 S CA 0.347 58.490 58.200 -0.095 0.000 0.916 143 S CB 0.435 63.538 63.200 -0.162 0.000 0.791 143 S HN 1.190 nan 8.310 nan 0.000 0.513 144 A N -0.346 122.469 122.820 -0.008 0.000 2.586 144 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 144 A C 0.324 177.916 177.584 0.012 0.000 1.086 144 A CA -0.246 51.796 52.037 0.009 0.000 0.665 144 A CB 0.216 19.219 19.000 0.004 0.000 1.279 144 A HN 1.717 nan 8.150 nan 0.000 0.423 145 G N -0.133 108.677 108.800 0.016 0.000 2.877 145 G HA2 0.217 4.177 3.960 -0.000 0.000 0.279 145 G HA3 0.217 4.177 3.960 -0.000 0.000 0.279 145 G C -0.196 174.719 174.900 0.025 0.000 1.431 145 G CA 0.298 45.410 45.100 0.019 0.000 0.883 145 G HN 1.780 nan 8.290 nan 0.000 0.547 146 K N 0.384 120.800 120.400 0.027 0.000 2.379 146 K HA 0.317 4.637 4.320 -0.000 0.000 0.284 146 K C 0.626 177.248 176.600 0.037 0.000 1.044 146 K CA -0.236 56.069 56.287 0.031 0.000 0.974 146 K CB 0.445 32.963 32.500 0.030 0.000 0.962 146 K HN 0.651 nan 8.250 nan 0.000 0.474 147 N N 5.729 124.453 118.700 0.040 0.000 2.452 147 N HA 0.054 4.794 4.740 -0.000 0.000 0.266 147 N C -1.933 173.606 175.510 0.048 0.000 1.209 147 N CA -1.759 51.320 53.050 0.048 0.000 0.929 147 N CB 0.940 39.458 38.487 0.051 0.000 1.063 147 N HN 0.455 nan 8.380 nan 0.000 0.472 148 P HA 0.108 nan 4.420 nan 0.000 0.245 148 P C 0.305 177.641 177.300 0.059 0.000 1.203 148 P CA 0.261 63.396 63.100 0.058 0.000 0.792 148 P CB 0.363 32.103 31.700 0.066 0.000 0.997 149 I N 0.441 121.049 120.570 0.063 0.000 2.683 149 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 149 I C 1.741 177.887 176.117 0.048 0.000 1.175 149 I CA 1.286 62.623 61.300 0.062 0.000 1.429 149 I CB -0.395 37.644 38.000 0.065 0.000 1.371 149 I HN 0.168 nan 8.210 nan 0.000 0.569 150 G N 5.058 113.884 108.800 0.043 0.000 2.268 150 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.240 150 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.240 150 G C 0.312 175.228 174.900 0.027 0.000 1.010 150 G CA -0.467 44.652 45.100 0.032 0.000 0.618 150 G HN 0.465 nan 8.290 nan 0.000 0.516 151 L N 3.185 124.427 121.223 0.032 0.000 2.483 151 L HA 0.312 4.652 4.340 -0.000 0.000 0.276 151 L C -1.185 175.697 176.870 0.020 0.000 1.213 151 L CA -1.472 53.384 54.840 0.027 0.000 0.843 151 L CB 0.333 42.414 42.059 0.036 0.000 1.107 151 L HN 0.104 nan 8.230 nan 0.000 0.487 152 P HA 0.130 nan 4.420 nan 0.000 0.274 152 P C -0.976 176.321 177.300 -0.005 0.000 1.231 152 P CA -0.268 62.828 63.100 -0.006 0.000 0.790 152 P CB 1.172 32.867 31.700 -0.008 0.000 0.951 153 V N 3.053 122.939 119.914 -0.046 0.000 2.459 153 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 153 V C 0.553 176.583 176.094 -0.106 0.000 1.029 153 V CA -0.563 61.703 62.300 -0.056 0.000 0.874 153 V CB 1.316 33.081 31.823 -0.097 0.000 0.985 153 V HN 0.538 nan 8.190 nan 0.000 0.438 154 R N 2.182 122.682 120.500 0.001 0.000 2.561 154 R HA 0.681 5.021 4.340 -0.000 0.000 0.297 154 R C 0.165 176.532 176.300 0.111 0.000 0.969 154 R CA -0.316 55.815 56.100 0.051 0.000 0.879 154 R CB 1.982 32.370 30.300 0.147 0.000 1.178 154 R HN 0.916 nan 8.270 nan 0.000 0.445 155 G N 0.646 109.505 108.800 0.098 0.000 2.543 155 G HA2 0.151 4.111 3.960 -0.000 0.000 0.290 155 G HA3 0.151 4.111 3.960 -0.000 0.000 0.290 155 G C 1.098 176.082 174.900 0.140 0.000 1.310 155 G CA -0.301 44.898 45.100 0.166 0.000 1.025 155 G HN 0.955 nan 8.290 nan 0.000 0.502 156 C N -0.909 118.443 119.300 0.087 0.000 2.419 156 C HA -0.022 4.438 4.460 -0.000 0.000 0.281 156 C C 1.933 177.007 174.990 0.140 0.000 1.336 156 C CA 1.042 60.135 59.018 0.124 0.000 1.770 156 C CB -0.879 26.893 27.740 0.053 0.000 1.929 156 C HN 0.674 nan 8.230 nan 0.000 0.509 157 D N 1.138 121.605 120.400 0.112 0.000 2.363 157 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 157 D C 1.282 177.632 176.300 0.082 0.000 1.020 157 D CA 0.415 54.467 54.000 0.086 0.000 0.892 157 D CB -0.718 40.125 40.800 0.071 0.000 0.900 157 D HN 0.712 nan 8.370 nan 0.000 0.531 158 L N -1.550 119.743 121.223 0.116 0.000 4.759 158 L HA -0.200 4.140 4.340 -0.000 0.000 0.419 158 L C -0.202 176.701 176.870 0.055 0.000 1.093 158 L CA 0.858 55.754 54.840 0.093 0.000 1.037 158 L CB -1.572 40.519 42.059 0.053 0.000 2.095 158 L HN 0.147 nan 8.230 nan 0.000 0.739 159 E N 0.493 120.719 120.200 0.044 0.000 2.222 159 E HA 0.563 4.913 4.350 -0.000 0.000 0.272 159 E C -0.000 176.584 176.600 -0.026 0.000 0.982 159 E CA -0.939 55.467 56.400 0.009 0.000 0.842 159 E CB 2.113 31.818 29.700 0.008 0.000 1.144 159 E HN 0.099 nan 8.360 nan 0.000 0.397 160 I N 1.514 122.056 120.570 -0.048 0.000 2.496 160 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 160 I C 1.071 177.090 176.117 -0.164 0.000 1.080 160 I CA 0.379 61.623 61.300 -0.094 0.000 1.404 160 I CB 1.138 39.101 38.000 -0.063 0.000 1.403 160 I HN 0.631 nan 8.210 nan 0.000 0.539 161 A N 4.555 127.186 122.820 -0.316 0.000 2.115 161 A HA 0.664 4.984 4.320 -0.000 0.000 0.211 161 A C 0.940 178.329 177.584 -0.324 0.000 1.169 161 A CA 0.771 52.523 52.037 -0.476 0.000 0.787 161 A CB -0.013 18.221 19.000 -1.277 0.000 0.858 161 A HN 0.869 nan 8.150 nan 0.000 0.474 162 G N -0.484 108.173 108.800 -0.238 0.000 2.327 162 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 162 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 162 G C -1.464 173.385 174.900 -0.086 0.000 1.290 162 G CA -0.270 44.749 45.100 -0.134 0.000 0.857 162 G HN 0.566 nan 8.290 nan 0.000 0.520 163 K N -0.542 119.834 120.400 -0.039 0.000 2.318 163 K HA 0.738 5.058 4.320 -0.000 0.000 0.249 163 K C -0.623 175.987 176.600 0.017 0.000 0.942 163 K CA -0.811 55.470 56.287 -0.010 0.000 0.808 163 K CB 2.587 35.086 32.500 -0.001 0.000 1.189 163 K HN 0.398 nan 8.250 nan 0.000 0.428 164 V N 3.288 123.223 119.914 0.035 0.000 2.479 164 V HA -0.035 4.085 4.120 -0.000 0.000 0.281 164 V C 1.310 177.443 176.094 0.064 0.000 1.031 164 V CA -0.201 62.136 62.300 0.061 0.000 1.038 164 V CB 0.676 32.543 31.823 0.073 0.000 0.981 164 V HN 0.759 nan 8.190 nan 0.000 0.478 165 V N 0.162 120.123 119.914 0.079 0.000 3.431 165 V HA 0.412 4.532 4.120 -0.000 0.000 0.253 165 V C 0.434 176.588 176.094 0.100 0.000 1.184 165 V CA 0.611 62.958 62.300 0.078 0.000 1.104 165 V CB 0.342 32.208 31.823 0.071 0.000 0.799 165 V HN 0.777 nan 8.190 nan 0.000 0.462 166 D N -1.165 119.320 120.400 0.142 0.000 2.665 166 D HA 0.558 5.198 4.640 -0.000 0.000 0.287 166 D C -1.565 174.867 176.300 0.219 0.000 1.266 166 D CA -0.499 53.600 54.000 0.165 0.000 0.830 166 D CB 2.504 43.417 40.800 0.189 0.000 1.356 166 D HN 0.129 nan 8.370 nan 0.000 0.437 167 I N 0.933 121.626 120.570 0.205 0.000 2.465 167 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 167 I C -0.761 175.534 176.117 0.296 0.000 1.014 167 I CA -0.802 60.648 61.300 0.250 0.000 1.093 167 I CB 1.634 39.724 38.000 0.151 0.000 1.267 167 I HN 0.174 nan 8.210 nan 0.000 0.431 168 W N 6.615 127.967 121.300 0.086 0.000 2.331 168 W HA 0.502 5.162 4.660 -0.000 0.000 0.306 168 W C -0.187 176.368 176.519 0.059 0.000 1.162 168 W CA -0.793 56.601 57.345 0.081 0.000 1.232 168 W CB 1.217 30.771 29.460 0.157 0.000 1.235 168 W HN 0.151 nan 8.180 nan 0.000 0.479 169 V N 1.106 121.057 119.914 0.061 0.000 2.513 169 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 169 V C -0.111 175.943 176.094 -0.068 0.000 1.035 169 V CA -1.026 61.248 62.300 -0.043 0.000 0.889 169 V CB 1.924 33.611 31.823 -0.228 0.000 0.988 169 V HN 0.478 nan 8.190 nan 0.000 0.440 170 D N 3.570 123.966 120.400 -0.006 0.000 2.357 170 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 170 D C 1.123 177.403 176.300 -0.033 0.000 1.334 170 D CA 0.422 54.422 54.000 -0.000 0.000 0.984 170 D CB 0.754 41.569 40.800 0.024 0.000 1.077 170 D HN 0.663 nan 8.370 nan 0.000 0.514 171 I N 5.329 125.845 120.570 -0.090 0.000 2.142 171 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 171 I C -0.609 175.597 176.117 0.149 0.000 1.078 171 I CA 0.728 61.985 61.300 -0.072 0.000 1.343 171 I CB -0.984 36.959 38.000 -0.097 0.000 1.046 171 I HN 0.378 nan 8.210 nan 0.000 0.405 172 P HA -0.162 nan 4.420 nan 0.000 0.218 172 P C 1.128 178.485 177.300 0.094 0.000 1.148 172 P CA 1.422 64.583 63.100 0.101 0.000 0.822 172 P CB -0.007 31.726 31.700 0.056 0.000 0.784 173 E N -1.214 119.036 120.200 0.082 0.000 2.476 173 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 173 E C 0.076 176.730 176.600 0.090 0.000 1.021 173 E CA 0.050 56.490 56.400 0.067 0.000 0.907 173 E CB 0.070 29.794 29.700 0.040 0.000 0.974 173 E HN 0.307 nan 8.360 nan 0.000 0.489 174 Q N 0.315 120.206 119.800 0.152 0.000 2.452 174 Q HA -0.203 4.137 4.340 -0.000 0.000 0.318 174 Q C 0.017 176.094 176.000 0.128 0.000 1.386 174 Q CA 0.853 56.789 55.803 0.222 0.000 0.872 174 Q CB -2.005 26.842 28.738 0.182 0.000 1.151 174 Q HN 0.388 nan 8.270 nan 0.000 0.417 175 M N -2.647 117.003 119.600 0.083 0.000 2.530 175 M HA 0.796 5.276 4.480 -0.000 0.000 0.307 175 M C -0.604 175.717 176.300 0.035 0.000 1.161 175 M CA -0.753 54.575 55.300 0.046 0.000 0.903 175 M CB 2.044 34.655 32.600 0.019 0.000 1.711 175 M HN 0.055 nan 8.290 nan 0.000 0.451 176 A N 2.808 125.647 122.820 0.032 0.000 2.409 176 A HA 0.435 4.755 4.320 -0.000 0.000 0.267 176 A C 0.453 178.031 177.584 -0.011 0.000 1.127 176 A CA -0.484 51.576 52.037 0.039 0.000 0.795 176 A CB 0.163 19.192 19.000 0.048 0.000 1.061 176 A HN 1.057 nan 8.150 nan 0.000 0.502 177 R N 1.097 121.590 120.500 -0.013 0.000 2.191 177 R HA 0.262 4.602 4.340 -0.000 0.000 0.196 177 R C -0.834 175.182 176.300 -0.473 0.000 0.991 177 R CA 0.729 56.689 56.100 -0.234 0.000 1.075 177 R CB 0.349 30.531 30.300 -0.197 0.000 1.040 177 R HN 0.693 nan 8.270 nan 0.000 0.526 178 F N 0.048 120.044 119.950 0.076 0.000 2.613 178 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 178 F C -0.565 175.274 175.800 0.065 0.000 1.075 178 F CA -0.954 57.058 58.000 0.020 0.000 0.945 178 F CB 1.531 40.471 39.000 -0.099 0.000 1.310 178 F HN -0.295 nan 8.300 nan 0.000 0.467 179 L N 1.546 122.909 121.223 0.232 0.000 2.296 179 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 179 L C -0.270 176.668 176.870 0.113 0.000 1.023 179 L CA -0.626 54.322 54.840 0.180 0.000 0.812 179 L CB 1.740 43.882 42.059 0.138 0.000 1.223 179 L HN 0.636 nan 8.230 nan 0.000 0.421 180 E N 2.767 123.044 120.200 0.128 0.000 2.289 180 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 180 E C -1.438 175.208 176.600 0.077 0.000 1.032 180 E CA -0.498 55.930 56.400 0.046 0.000 0.854 180 E CB 1.436 31.255 29.700 0.198 0.000 1.046 180 E HN 0.313 nan 8.360 nan 0.000 0.409 181 V N 4.993 124.936 119.914 0.047 0.000 2.483 181 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 181 V C -0.374 175.741 176.094 0.036 0.000 1.027 181 V CA -0.755 61.581 62.300 0.060 0.000 0.855 181 V CB 1.632 33.522 31.823 0.112 0.000 0.995 181 V HN 0.758 nan 8.190 nan 0.000 0.424 182 E N 4.773 124.986 120.200 0.022 0.000 2.229 182 E HA 0.458 4.808 4.350 -0.000 0.000 0.283 182 E C -0.836 175.757 176.600 -0.011 0.000 1.030 182 E CA -0.396 56.010 56.400 0.010 0.000 0.836 182 E CB 0.925 30.633 29.700 0.013 0.000 1.068 182 E HN 0.554 nan 8.360 nan 0.000 0.401 183 L N 3.795 125.013 121.223 -0.009 0.000 2.454 183 L HA 0.184 4.524 4.340 -0.000 0.000 0.256 183 L C 1.398 178.255 176.870 -0.021 0.000 1.136 183 L CA -0.906 53.921 54.840 -0.022 0.000 0.804 183 L CB 0.276 42.334 42.059 -0.002 0.000 1.181 183 L HN 0.450 nan 8.230 nan 0.000 0.469 184 K N 0.940 121.325 120.400 -0.026 0.000 2.152 184 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 184 K C 1.354 177.948 176.600 -0.011 0.000 1.048 184 K CA 1.301 57.577 56.287 -0.020 0.000 0.933 184 K CB -0.514 31.974 32.500 -0.020 0.000 0.721 184 K HN 0.711 nan 8.250 nan 0.000 0.447 185 D N -1.622 118.773 120.400 -0.008 0.000 2.347 185 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 185 D C 1.240 177.537 176.300 -0.006 0.000 0.985 185 D CA 1.115 55.111 54.000 -0.006 0.000 0.879 185 D CB 0.158 40.955 40.800 -0.005 0.000 0.919 185 D HN 0.244 nan 8.370 nan 0.000 0.526 186 G N 0.148 108.945 108.800 -0.005 0.000 2.284 186 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 186 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 186 G C 0.533 175.432 174.900 -0.002 0.000 1.009 186 G CA 0.371 45.470 45.100 -0.003 0.000 0.625 186 G HN 0.788 nan 8.290 nan 0.000 0.501 187 S N 0.432 116.128 115.700 -0.006 0.000 2.598 187 S HA 0.607 5.077 4.470 -0.000 0.000 0.256 187 S C 0.406 175.001 174.600 -0.008 0.000 1.350 187 S CA 1.114 59.307 58.200 -0.011 0.000 0.984 187 S CB 1.290 64.478 63.200 -0.021 0.000 0.930 187 S HN 1.858 nan 8.310 nan 0.000 0.577 188 T N -1.850 112.694 114.554 -0.017 0.000 2.901 188 T HA 0.806 5.156 4.350 -0.000 0.000 0.293 188 T C -0.903 173.761 174.700 -0.060 0.000 1.084 188 T CA -1.171 60.919 62.100 -0.018 0.000 1.008 188 T CB 1.409 70.279 68.868 0.004 0.000 1.170 188 T HN 0.662 nan 8.240 nan 0.000 0.509 189 R N 0.311 120.773 120.500 -0.063 0.000 2.836 189 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 189 R C -1.057 175.131 176.300 -0.186 0.000 1.010 189 R CA -0.967 55.055 56.100 -0.130 0.000 0.930 189 R CB 1.657 31.921 30.300 -0.060 0.000 1.218 189 R HN 0.699 nan 8.270 nan 0.000 0.473 190 L N 2.087 123.117 121.223 -0.321 0.000 2.295 190 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 190 L C -0.391 176.420 176.870 -0.098 0.000 1.035 190 L CA -0.901 53.717 54.840 -0.370 0.000 0.806 190 L CB 0.930 42.454 42.059 -0.893 0.000 1.214 190 L HN 0.102 nan 8.230 nan 0.000 0.426 191 L N 4.534 125.807 121.223 0.082 0.000 2.325 191 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 191 L C -2.239 174.774 176.870 0.239 0.000 1.004 191 L CA -1.790 53.131 54.840 0.136 0.000 0.823 191 L CB 1.726 43.858 42.059 0.123 0.000 1.236 191 L HN 0.231 nan 8.230 nan 0.000 0.415 192 P HA 0.072 nan 4.420 nan 0.000 0.266 192 P C 0.889 178.137 177.300 -0.088 0.000 1.195 192 P CA -0.237 62.814 63.100 -0.082 0.000 0.768 192 P CB 0.674 32.325 31.700 -0.082 0.000 0.838 193 M N 2.106 121.603 119.600 -0.172 0.000 2.229 193 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 193 M C 1.570 177.836 176.300 -0.057 0.000 1.063 193 M CA 1.874 57.128 55.300 -0.077 0.000 1.114 193 M CB -1.092 31.456 32.600 -0.087 0.000 1.387 193 M HN 0.401 nan 8.290 nan 0.000 0.420 194 Q N -1.629 118.119 119.800 -0.086 0.000 2.444 194 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 194 Q C 0.892 176.868 176.000 -0.041 0.000 0.948 194 Q CA 0.532 56.301 55.803 -0.057 0.000 0.946 194 Q CB -0.246 28.451 28.738 -0.068 0.000 1.027 194 Q HN 0.389 nan 8.270 nan 0.000 0.513 195 M N 1.014 120.592 119.600 -0.037 0.000 2.405 195 M HA 0.215 4.695 4.480 -0.000 0.000 0.292 195 M C 0.179 176.470 176.300 -0.016 0.000 1.111 195 M CA -0.264 55.018 55.300 -0.031 0.000 0.979 195 M CB 0.866 33.444 32.600 -0.038 0.000 1.426 195 M HN 0.057 nan 8.290 nan 0.000 0.509 196 V N -0.937 118.979 119.914 0.003 0.000 2.769 196 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 196 V C -0.772 175.346 176.094 0.040 0.000 1.061 196 V CA -0.987 61.331 62.300 0.029 0.000 0.931 196 V CB 2.681 34.537 31.823 0.055 0.000 1.010 196 V HN 0.180 nan 8.190 nan 0.000 0.433 197 K N 3.197 123.639 120.400 0.069 0.000 2.389 197 K HA 0.632 4.952 4.320 -0.000 0.000 0.261 197 K C -1.002 175.650 176.600 0.087 0.000 1.014 197 K CA -0.455 55.880 56.287 0.080 0.000 0.920 197 K CB 1.275 33.840 32.500 0.108 0.000 1.149 197 K HN 0.770 nan 8.250 nan 0.000 0.444 198 V N 5.405 125.357 119.914 0.063 0.000 2.470 198 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 198 V C 0.211 176.336 176.094 0.051 0.000 1.040 198 V CA -0.104 62.231 62.300 0.059 0.000 1.008 198 V CB 0.786 32.639 31.823 0.049 0.000 0.990 198 V HN 0.778 nan 8.190 nan 0.000 0.477 199 Q N 2.335 122.166 119.800 0.051 0.000 2.712 199 Q HA 0.376 4.716 4.340 -0.000 0.000 0.267 199 Q C 1.272 177.290 176.000 0.030 0.000 1.062 199 Q CA -0.147 55.678 55.803 0.036 0.000 0.888 199 Q CB 1.490 30.247 28.738 0.032 0.000 1.374 199 Q HN 0.769 nan 8.270 nan 0.000 0.498 200 S N 0.029 115.742 115.700 0.021 0.000 2.406 200 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 200 S C 0.976 175.587 174.600 0.019 0.000 1.020 200 S CA 1.573 59.784 58.200 0.019 0.000 0.965 200 S CB -0.187 63.021 63.200 0.014 0.000 0.798 200 S HN 0.757 nan 8.310 nan 0.000 0.488 201 N N 1.351 120.061 118.700 0.017 0.000 2.171 201 N HA 0.151 4.891 4.740 -0.000 0.000 0.212 201 N C 0.268 175.789 175.510 0.019 0.000 1.184 201 N CA -0.333 52.726 53.050 0.015 0.000 0.888 201 N CB 0.284 38.776 38.487 0.008 0.000 1.038 201 N HN 0.617 nan 8.380 nan 0.000 0.517 202 R N -0.593 119.924 120.500 0.028 0.000 2.741 202 R HA 0.355 4.695 4.340 -0.000 0.000 0.276 202 R C -2.386 173.950 176.300 0.060 0.000 1.028 202 R CA -0.498 55.625 56.100 0.039 0.000 0.865 202 R CB 0.515 30.836 30.300 0.035 0.000 1.268 202 R HN -0.182 nan 8.270 nan 0.000 0.475 203 V N 2.280 122.239 119.914 0.075 0.000 2.384 203 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 203 V C -0.491 175.696 176.094 0.154 0.000 1.020 203 V CA -0.753 61.608 62.300 0.102 0.000 0.850 203 V CB 0.928 32.804 31.823 0.088 0.000 0.987 203 V HN 0.751 nan 8.190 nan 0.000 0.436 204 H N 3.776 122.879 119.070 0.055 0.000 2.472 204 H HA 0.702 5.257 4.556 -0.000 0.000 0.335 204 H C -0.800 174.584 175.328 0.094 0.000 1.136 204 H CA -0.538 55.549 56.048 0.066 0.000 1.264 204 H CB 1.817 31.606 29.762 0.046 0.000 1.486 204 H HN 0.362 nan 8.280 nan 0.000 0.517 205 V N 6.408 126.089 119.914 -0.389 0.000 2.443 205 V HA 0.057 4.177 4.120 -0.000 0.000 0.272 205 V C 1.221 177.082 176.094 -0.388 0.000 1.002 205 V CA -0.701 61.466 62.300 -0.222 0.000 0.840 205 V CB 0.855 32.743 31.823 0.108 0.000 1.042 205 V HN 0.953 nan 8.190 nan 0.000 0.446 206 N N 3.200 121.648 118.700 -0.420 0.000 2.272 206 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 206 N C 1.727 177.170 175.510 -0.111 0.000 1.014 206 N CA 1.613 54.530 53.050 -0.223 0.000 0.870 206 N CB 0.392 38.836 38.487 -0.071 0.000 0.975 206 N HN 0.750 nan 8.380 nan 0.000 0.433 207 A N 0.170 122.921 122.820 -0.115 0.000 2.014 207 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 207 A C 0.475 177.992 177.584 -0.111 0.000 1.163 207 A CA 0.660 52.633 52.037 -0.107 0.000 0.652 207 A CB 0.170 19.098 19.000 -0.120 0.000 0.808 207 A HN 0.223 nan 8.150 nan 0.000 0.449 208 L N -0.322 120.841 121.223 -0.100 0.000 2.401 208 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 208 L C 0.425 177.360 176.870 0.108 0.000 0.991 208 L CA -0.448 54.349 54.840 -0.072 0.000 0.818 208 L CB 1.825 43.696 42.059 -0.314 0.000 1.321 208 L HN 0.227 nan 8.230 nan 0.000 0.413 209 S N -0.029 115.747 115.700 0.127 0.000 2.603 209 S HA 0.227 4.697 4.470 -0.000 0.000 0.268 209 S C 1.346 176.145 174.600 0.332 0.000 1.317 209 S CA 0.055 58.364 58.200 0.182 0.000 1.012 209 S CB 0.868 64.137 63.200 0.116 0.000 0.926 209 S HN 0.728 nan 8.310 nan 0.000 0.539 210 S N 1.003 116.837 115.700 0.223 0.000 2.374 210 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 210 S C 1.267 175.978 174.600 0.184 0.000 1.037 210 S CA 1.492 59.754 58.200 0.104 0.000 1.024 210 S CB -1.137 62.049 63.200 -0.024 0.000 0.861 210 S HN 0.925 nan 8.310 nan 0.000 0.456 211 D N 1.245 121.737 120.400 0.153 0.000 2.378 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.227 211 D C 1.434 177.841 176.300 0.179 0.000 1.012 211 D CA 0.336 54.416 54.000 0.134 0.000 0.905 211 D CB -0.458 40.393 40.800 0.085 0.000 0.895 211 D HN 0.507 nan 8.370 nan 0.000 0.532 212 L N -1.153 120.223 121.223 0.256 0.000 2.640 212 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 212 L C 1.190 178.231 176.870 0.286 0.000 1.123 212 L CA -0.267 54.717 54.840 0.241 0.000 0.900 212 L CB -0.065 42.086 42.059 0.153 0.000 1.146 212 L HN -0.166 nan 8.230 nan 0.000 0.484 213 F N 0.739 120.750 119.950 0.102 0.000 2.293 213 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 213 F C 2.513 178.312 175.800 -0.002 0.000 1.086 213 F CA 1.190 59.230 58.000 0.068 0.000 1.375 213 F CB -0.435 38.583 39.000 0.030 0.000 1.045 213 F HN 0.069 nan 8.300 nan 0.000 0.516 214 A N -0.237 122.685 122.820 0.170 0.000 2.014 214 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 214 A C 2.487 180.035 177.584 -0.060 0.000 1.163 214 A CA 1.333 53.396 52.037 0.042 0.000 0.652 214 A CB -1.366 17.660 19.000 0.044 0.000 0.808 214 A HN 0.360 nan 8.150 nan 0.000 0.449 215 G N -0.345 108.423 108.800 -0.054 0.000 2.650 215 G HA2 0.146 4.106 3.960 -0.000 0.000 0.214 215 G HA3 0.146 4.106 3.960 -0.000 0.000 0.214 215 G C 0.630 175.026 174.900 -0.839 0.000 1.136 215 G CA -0.134 44.841 45.100 -0.209 0.000 0.789 215 G HN 0.469 nan 8.290 nan 0.000 0.536 216 I N 2.321 122.390 120.570 -0.836 0.000 2.742 216 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 216 I C -1.835 173.947 176.117 -0.558 0.000 1.186 216 I CA -1.412 59.362 61.300 -0.876 0.000 1.417 216 I CB 0.742 38.525 38.000 -0.362 0.000 1.377 216 I HN -0.039 nan 8.210 nan 0.000 0.556 217 P HA -0.010 nan 4.420 nan 0.000 0.265 217 P C -0.336 176.783 177.300 -0.301 0.000 1.187 217 P CA -0.036 62.842 63.100 -0.370 0.000 0.766 217 P CB 0.305 31.782 31.700 -0.371 0.000 0.820 218 T N 0.440 114.849 114.554 -0.242 0.000 2.928 218 T HA 0.657 5.006 4.350 -0.000 0.000 0.284 218 T C 0.447 175.026 174.700 -0.201 0.000 1.008 218 T CA -0.963 61.013 62.100 -0.206 0.000 1.057 218 T CB 0.528 69.305 68.868 -0.151 0.000 1.018 218 T HN 0.337 nan 8.240 nan 0.000 0.493 219 I N -0.365 120.087 120.570 -0.197 0.000 2.428 219 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 219 I C 1.036 177.091 176.117 -0.104 0.000 0.985 219 I CA -1.142 60.055 61.300 -0.172 0.000 1.260 219 I CB 1.371 39.242 38.000 -0.216 0.000 1.389 219 I HN 0.607 nan 8.210 nan 0.000 0.484 220 K N 2.658 123.009 120.400 -0.082 0.000 1.985 220 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 220 K C 1.087 177.672 176.600 -0.025 0.000 1.047 220 K CA 1.389 57.645 56.287 -0.052 0.000 0.932 220 K CB -0.164 32.309 32.500 -0.045 0.000 0.716 220 K HN 0.745 nan 8.250 nan 0.000 0.439 221 S N 0.773 116.470 115.700 -0.005 0.000 2.554 221 S HA 0.169 4.639 4.470 -0.000 0.000 0.278 221 S C -1.962 172.681 174.600 0.071 0.000 1.242 221 S CA -1.759 56.455 58.200 0.024 0.000 1.051 221 S CB 1.163 64.379 63.200 0.027 0.000 0.986 221 S HN -0.022 nan 8.310 nan 0.000 0.502 222 P HA 0.104 nan 4.420 nan 0.000 0.245 222 P C 0.743 178.164 177.300 0.201 0.000 1.206 222 P CA 0.529 63.716 63.100 0.145 0.000 0.781 222 P CB -0.124 31.622 31.700 0.077 0.000 0.994 223 T N -3.487 111.120 114.554 0.088 0.000 3.044 223 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 223 T C 0.350 174.993 174.700 -0.096 0.000 1.019 223 T CA -0.321 61.721 62.100 -0.096 0.000 0.921 223 T CB -0.105 68.689 68.868 -0.123 0.000 1.053 223 T HN 0.299 nan 8.240 nan 0.000 0.533 224 E N -0.386 119.908 120.200 0.156 0.000 2.449 224 E HA 0.747 5.097 4.350 -0.000 0.000 0.278 224 E C -1.899 174.871 176.600 0.283 0.000 0.992 224 E CA -1.307 55.215 56.400 0.204 0.000 0.807 224 E CB 2.274 32.016 29.700 0.068 0.000 1.350 224 E HN -0.000 nan 8.360 nan 0.000 0.462 225 V N 1.196 121.232 119.914 0.204 0.000 2.733 225 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 225 V C -0.592 175.510 176.094 0.013 0.000 1.084 225 V CA 0.039 62.355 62.300 0.026 0.000 0.905 225 V CB 2.081 33.821 31.823 -0.138 0.000 1.010 225 V HN 0.978 nan 8.190 nan 0.000 0.424 226 T N 3.938 118.474 114.554 -0.029 0.000 2.816 226 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 226 T C 1.256 175.950 174.700 -0.011 0.000 0.993 226 T CA -0.369 61.723 62.100 -0.014 0.000 0.994 226 T CB 1.146 69.998 68.868 -0.028 0.000 1.025 226 T HN 0.533 nan 8.240 nan 0.000 0.529 227 L N 0.494 121.723 121.223 0.011 0.000 2.056 227 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 227 L C 2.601 179.477 176.870 0.010 0.000 1.078 227 L CA 0.842 55.698 54.840 0.026 0.000 0.749 227 L CB -0.719 41.361 42.059 0.036 0.000 0.901 227 L HN 0.605 nan 8.230 nan 0.000 0.433 228 L N 0.229 121.447 121.223 -0.008 0.000 2.013 228 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 228 L C 2.356 179.145 176.870 -0.136 0.000 1.073 228 L CA 1.913 56.729 54.840 -0.041 0.000 0.753 228 L CB -0.463 41.565 42.059 -0.051 0.000 0.890 228 L HN 0.224 nan 8.230 nan 0.000 0.432 229 E N -0.706 119.407 120.200 -0.145 0.000 2.072 229 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 229 E C 2.091 178.584 176.600 -0.179 0.000 0.985 229 E CA 1.392 57.667 56.400 -0.208 0.000 0.801 229 E CB -0.153 29.422 29.700 -0.207 0.000 0.750 229 E HN 0.604 nan 8.360 nan 0.000 0.452 230 E N 0.664 120.807 120.200 -0.094 0.000 2.085 230 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 230 E C 1.679 178.308 176.600 0.047 0.000 0.994 230 E CA 1.320 57.728 56.400 0.014 0.000 0.801 230 E CB -0.053 29.725 29.700 0.130 0.000 0.743 230 E HN 0.178 nan 8.360 nan 0.000 0.453 231 D N 0.356 120.777 120.400 0.034 0.000 2.097 231 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 231 D C 1.762 178.110 176.300 0.079 0.000 0.989 231 D CA 1.099 55.154 54.000 0.092 0.000 0.827 231 D CB 0.104 40.996 40.800 0.154 0.000 0.966 231 D HN 0.003 nan 8.370 nan 0.000 0.456 232 K N -0.154 120.173 120.400 -0.123 0.000 2.063 232 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 232 K C 2.213 178.748 176.600 -0.107 0.000 1.048 232 K CA 0.812 56.910 56.287 -0.315 0.000 0.928 232 K CB -0.100 32.004 32.500 -0.661 0.000 0.713 232 K HN 0.239 nan 8.250 nan 0.000 0.442 233 I N 0.569 121.079 120.570 -0.099 0.000 2.202 233 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 233 I C 2.419 178.585 176.117 0.081 0.000 1.091 233 I CA 1.008 62.281 61.300 -0.046 0.000 1.368 233 I CB -0.257 37.677 38.000 -0.110 0.000 1.058 233 I HN 0.230 nan 8.210 nan 0.000 0.410 234 C N 0.719 120.085 119.300 0.110 0.000 2.440 234 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 234 C C 2.936 177.989 174.990 0.106 0.000 1.295 234 C CA 0.755 59.839 59.018 0.110 0.000 1.738 234 C CB -1.714 26.086 27.740 0.100 0.000 1.987 234 C HN 0.669 nan 8.230 nan 0.000 0.492 235 G N -0.790 108.097 108.800 0.144 0.000 2.433 235 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 235 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 235 G C 1.399 176.409 174.900 0.183 0.000 1.186 235 G CA 1.088 46.296 45.100 0.180 0.000 0.779 235 G HN 0.570 nan 8.290 nan 0.000 0.543 236 Y N 1.072 121.412 120.300 0.067 0.000 2.128 236 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 236 Y C 2.841 178.740 175.900 -0.001 0.000 1.154 236 Y CA 1.926 60.048 58.100 0.037 0.000 1.149 236 Y CB -0.284 38.165 38.460 -0.019 0.000 0.976 236 Y HN 0.040 nan 8.280 nan 0.000 0.505 237 V N 0.290 120.271 119.914 0.112 0.000 2.358 237 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 237 V C 2.657 178.705 176.094 -0.077 0.000 1.047 237 V CA 1.709 63.996 62.300 -0.022 0.000 1.035 237 V CB -1.454 30.375 31.823 0.011 0.000 0.658 237 V HN 0.572 nan 8.190 nan 0.000 0.452 238 A N 0.610 123.413 122.820 -0.028 0.000 1.933 238 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 238 A C 2.403 179.947 177.584 -0.067 0.000 1.175 238 A CA 1.800 53.812 52.037 -0.042 0.000 0.628 238 A CB -1.218 17.774 19.000 -0.013 0.000 0.814 238 A HN 0.540 nan 8.150 nan 0.000 0.444 239 G N -0.565 108.206 108.800 -0.048 0.000 2.479 239 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.220 239 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.220 239 G C 1.395 176.254 174.900 -0.069 0.000 1.115 239 G CA 1.206 46.295 45.100 -0.017 0.000 0.757 239 G HN 0.717 nan 8.290 nan 0.000 0.560 240 G N 0.757 109.465 108.800 -0.153 0.000 2.443 240 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 240 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 240 G C 1.725 176.554 174.900 -0.117 0.000 1.131 240 G CA 0.474 45.487 45.100 -0.145 0.000 0.775 240 G HN 0.444 nan 8.290 nan 0.000 0.547 241 L N -0.456 120.693 121.223 -0.124 0.000 2.081 241 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 241 L C 2.816 179.598 176.870 -0.146 0.000 1.080 241 L CA 1.678 56.450 54.840 -0.113 0.000 0.754 241 L CB -0.237 41.762 42.059 -0.100 0.000 0.893 241 L HN 0.346 nan 8.230 nan 0.000 0.433 242 M N -2.163 117.290 119.600 -0.245 0.000 2.429 242 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 242 M C 1.601 177.706 176.300 -0.325 0.000 1.120 242 M CA 1.312 56.391 55.300 -0.368 0.000 1.173 242 M CB 0.275 32.490 32.600 -0.643 0.000 1.343 242 M HN 0.045 nan 8.290 nan 0.000 0.464 243 Y N -0.748 119.512 120.300 -0.067 0.000 2.458 243 Y HA 0.416 4.966 4.550 -0.000 0.000 0.254 243 Y C 1.906 177.766 175.900 -0.067 0.000 1.120 243 Y CA 0.339 58.400 58.100 -0.065 0.000 1.282 243 Y CB -0.124 38.287 38.460 -0.080 0.000 1.109 243 Y HN 0.305 nan 8.280 nan 0.000 0.526 244 A N -0.780 122.064 122.820 0.039 0.000 2.390 244 A HA 0.547 4.866 4.320 -0.000 0.000 0.232 244 A C 2.084 179.672 177.584 0.007 0.000 1.233 244 A CA 0.648 52.693 52.037 0.013 0.000 0.907 244 A CB -0.472 18.514 19.000 -0.024 0.000 0.967 244 A HN 0.221 nan 8.150 nan 0.000 0.512 245 A N 1.573 124.389 122.820 -0.007 0.000 1.898 245 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 245 A C 0.364 177.952 177.584 0.005 0.000 1.181 245 A CA 1.715 53.745 52.037 -0.012 0.000 0.620 245 A CB -1.625 17.353 19.000 -0.037 0.000 0.819 245 A HN 0.434 nan 8.150 nan 0.000 0.442 246 P HA -0.102 nan 4.420 nan 0.000 0.218 246 P C 0.667 177.980 177.300 0.022 0.000 1.148 246 P CA 0.890 64.001 63.100 0.018 0.000 0.822 246 P CB -0.106 31.609 31.700 0.025 0.000 0.784 247 K N 0.000 120.416 120.400 0.026 0.000 2.780 247 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 247 K CA 0.000 56.306 56.287 0.031 0.000 0.838 247 K CB 0.000 32.522 32.500 0.037 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543