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 3fgn_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQSHMTILVV TGTGTGVGKT VVCAALASAA RQAGIDVAVC KPVQTGTARG DATA SEQUENCE DDDLAEVGRL AGVTQLAGLA RYPQPMAPAA AAEHAGMALP ARDQIVRLIA DATA SEQUENCE DLDRPGRLTL VEGAGGLLVE LAEPGVTLRD VAVDVAAAAL VVVTADLGTL DATA SEQUENCE NHTKLTLEAL AAQQVSCAGL VIGSWPDPPG LVAASNRSAL ARIAMVRAAL DATA SEQUENCE PAGAASLDAG DFAAMSAAAF DRNWVAGLVG 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.775 175.800 -0.041 0.000 0.967 -3 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 -3 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 -2 Q N 3.237 122.822 119.800 -0.358 0.000 2.293 -2 Q HA 0.264 4.603 4.340 -0.002 0.000 0.263 -2 Q C 0.500 176.049 176.000 -0.751 0.000 1.002 -2 Q CA 0.318 55.857 55.803 -0.440 0.000 0.910 -2 Q CB 1.539 30.167 28.738 -0.184 0.000 1.185 -2 Q HN 0.804 nan 8.270 nan 0.000 0.401 -1 S N 2.274 117.451 115.700 -0.872 0.000 2.631 -1 S HA 0.091 4.559 4.470 -0.002 0.000 0.217 -1 S C 0.265 174.440 174.600 -0.709 0.000 0.958 -1 S CA 0.027 57.734 58.200 -0.823 0.000 0.920 -1 S CB 0.142 62.890 63.200 -0.754 0.000 0.776 -1 S HN 0.533 nan 8.310 nan 0.000 0.517 0 H N 0.528 119.497 119.070 -0.167 0.000 2.931 0 H HA 0.474 5.030 4.556 -0.001 0.000 0.331 0 H C -0.106 175.176 175.328 -0.076 0.000 1.273 0 H CA -1.044 54.951 56.048 -0.088 0.000 1.171 0 H CB 1.129 30.845 29.762 -0.077 0.000 1.898 0 H HN 0.268 nan 8.280 nan 0.000 0.562 1 M N -0.040 119.620 119.600 0.101 0.000 2.227 1 M HA 0.440 4.919 4.480 -0.002 0.000 0.316 1 M C -0.431 175.870 176.300 0.001 0.000 1.144 1 M CA -0.235 55.080 55.300 0.026 0.000 1.121 1 M CB 0.618 33.229 32.600 0.018 0.000 1.440 1 M HN 0.200 nan 8.290 nan 0.000 0.473 2 T N 2.871 117.408 114.554 -0.028 0.000 2.806 2 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 2 T C -0.205 174.472 174.700 -0.038 0.000 0.966 2 T CA -0.437 61.637 62.100 -0.043 0.000 1.060 2 T CB 0.250 69.072 68.868 -0.076 0.000 0.927 2 T HN 0.503 nan 8.240 nan 0.000 0.485 3 I N 4.172 124.725 120.570 -0.028 0.000 2.378 3 I HA 0.456 4.625 4.170 -0.002 0.000 0.291 3 I C -0.558 175.552 176.117 -0.010 0.000 0.992 3 I CA -0.768 60.520 61.300 -0.019 0.000 1.154 3 I CB 1.364 39.355 38.000 -0.015 0.000 1.315 3 I HN 0.306 nan 8.210 nan 0.000 0.448 4 L N 6.742 127.963 121.223 -0.004 0.000 2.356 4 L HA 0.540 4.879 4.340 -0.002 0.000 0.277 4 L C -0.148 176.738 176.870 0.026 0.000 0.996 4 L CA -1.122 53.730 54.840 0.020 0.000 0.822 4 L CB 2.093 44.172 42.059 0.034 0.000 1.256 4 L HN 0.419 nan 8.230 nan 0.000 0.413 5 V N 1.867 121.800 119.914 0.032 0.000 2.607 5 V HA 0.528 4.646 4.120 -0.002 0.000 0.289 5 V C -0.166 175.956 176.094 0.047 0.000 1.053 5 V CA -0.391 61.929 62.300 0.033 0.000 0.996 5 V CB 1.634 33.473 31.823 0.026 0.000 0.995 5 V HN 0.438 nan 8.190 nan 0.000 0.476 6 V N 4.722 124.664 119.914 0.047 0.000 2.350 6 V HA 0.561 4.680 4.120 -0.002 0.000 0.285 6 V C 0.268 176.391 176.094 0.048 0.000 1.014 6 V CA 0.085 62.421 62.300 0.059 0.000 0.831 6 V CB 1.199 33.064 31.823 0.069 0.000 1.000 6 V HN 1.172 nan 8.190 nan 0.000 0.433 7 T N 3.451 118.033 114.554 0.046 0.000 2.924 7 T HA 0.794 5.143 4.350 -0.002 0.000 0.291 7 T C 0.086 174.805 174.700 0.032 0.000 1.045 7 T CA -0.014 62.106 62.100 0.033 0.000 1.015 7 T CB 1.767 70.650 68.868 0.025 0.000 1.103 7 T HN 0.871 nan 8.240 nan 0.000 0.496 8 G N 0.441 109.253 108.800 0.020 0.000 2.454 8 G HA2 0.467 4.426 3.960 -0.002 0.000 0.329 8 G HA3 0.467 4.426 3.960 -0.002 0.000 0.329 8 G C 0.992 175.888 174.900 -0.006 0.000 1.177 8 G CA -0.138 44.971 45.100 0.015 0.000 0.951 8 G HN 0.835 nan 8.290 nan 0.000 0.485 9 T N -2.254 112.296 114.554 -0.007 0.000 3.113 9 T HA 0.449 4.798 4.350 -0.002 0.000 0.256 9 T C 1.062 175.666 174.700 -0.160 0.000 1.131 9 T CA 0.747 62.824 62.100 -0.039 0.000 1.074 9 T CB 0.041 68.930 68.868 0.035 0.000 0.944 9 T HN 1.372 nan 8.240 nan 0.000 0.516 10 G N -0.138 108.594 108.800 -0.113 0.000 2.428 10 G HA2 0.439 4.398 3.960 -0.002 0.000 0.304 10 G HA3 0.439 4.398 3.960 -0.002 0.000 0.304 10 G C -1.228 173.637 174.900 -0.058 0.000 1.303 10 G CA -0.822 44.190 45.100 -0.147 0.000 0.825 10 G HN 0.049 nan 8.290 nan 0.000 0.484 11 T N 0.636 115.162 114.554 -0.046 0.000 2.916 11 T HA 0.440 4.789 4.350 -0.002 0.000 0.303 11 T C 1.359 176.061 174.700 0.004 0.000 1.025 11 T CA 1.856 63.947 62.100 -0.015 0.000 1.142 11 T CB 0.638 69.499 68.868 -0.012 0.000 0.947 11 T HN 2.220 nan 8.240 nan 0.000 0.544 12 G N 2.080 110.887 108.800 0.013 0.000 2.323 12 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.292 12 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.292 12 G C 0.735 175.654 174.900 0.033 0.000 1.040 12 G CA 0.324 45.438 45.100 0.023 0.000 0.942 12 G HN 1.113 nan 8.290 nan 0.000 0.506 13 V N -3.004 116.932 119.914 0.035 0.000 3.649 13 V HA 0.598 4.717 4.120 -0.002 0.000 0.275 13 V C 1.809 177.937 176.094 0.057 0.000 1.281 13 V CA 0.796 63.125 62.300 0.047 0.000 1.143 13 V CB -0.108 31.742 31.823 0.044 0.000 0.892 13 V HN 2.261 nan 8.190 nan 0.000 0.441 14 G N 0.823 109.657 108.800 0.056 0.000 2.207 14 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 14 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 14 G C 0.507 175.454 174.900 0.080 0.000 1.053 14 G CA 0.406 45.548 45.100 0.070 0.000 0.764 14 G HN 0.481 nan 8.290 nan 0.000 0.495 15 K N -0.660 119.780 120.400 0.067 0.000 2.074 15 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 15 K C 2.678 179.328 176.600 0.085 0.000 1.048 15 K CA 2.124 58.455 56.287 0.073 0.000 0.926 15 K CB -0.173 32.359 32.500 0.055 0.000 0.713 15 K HN 0.430 nan 8.250 nan 0.000 0.444 16 T N 0.398 114.996 114.554 0.073 0.000 2.737 16 T HA -0.110 4.239 4.350 -0.002 0.000 0.265 16 T C 1.809 176.571 174.700 0.103 0.000 1.038 16 T CA 1.151 63.292 62.100 0.069 0.000 1.144 16 T CB -0.195 68.698 68.868 0.042 0.000 0.866 16 T HN 0.049 nan 8.240 nan 0.000 0.434 17 V N 1.404 121.394 119.914 0.127 0.000 2.515 17 V HA -0.119 4.000 4.120 -0.002 0.000 0.250 17 V C 2.373 178.635 176.094 0.280 0.000 1.058 17 V CA 1.357 63.787 62.300 0.216 0.000 1.064 17 V CB -0.440 31.518 31.823 0.224 0.000 0.675 17 V HN 0.333 nan 8.190 nan 0.000 0.461 18 V N -0.866 119.172 119.914 0.207 0.000 2.307 18 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 18 V C 2.612 178.851 176.094 0.243 0.000 1.045 18 V CA 2.223 64.663 62.300 0.234 0.000 1.024 18 V CB -0.773 31.162 31.823 0.186 0.000 0.651 18 V HN 0.704 nan 8.190 nan 0.000 0.449 19 C N 0.337 119.741 119.300 0.173 0.000 2.398 19 C HA -0.200 4.259 4.460 -0.002 0.000 0.276 19 C C 3.106 178.188 174.990 0.153 0.000 1.222 19 C CA 1.119 60.215 59.018 0.131 0.000 1.746 19 C CB -1.374 26.419 27.740 0.089 0.000 2.039 19 C HN 0.644 nan 8.230 nan 0.000 0.470 20 A N 0.281 123.220 122.820 0.199 0.000 1.877 20 A HA 0.076 4.394 4.320 -0.002 0.000 0.216 20 A C 2.370 180.229 177.584 0.457 0.000 1.186 20 A CA 2.170 54.359 52.037 0.253 0.000 0.620 20 A CB -0.983 18.104 19.000 0.144 0.000 0.822 20 A HN 0.595 nan 8.150 nan 0.000 0.443 21 A N -0.520 122.611 122.820 0.519 0.000 1.877 21 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 21 A C 2.132 179.894 177.584 0.296 0.000 1.186 21 A CA 1.813 54.058 52.037 0.345 0.000 0.620 21 A CB -0.696 18.458 19.000 0.257 0.000 0.822 21 A HN 0.643 nan 8.150 nan 0.000 0.443 22 L N -0.190 121.142 121.223 0.182 0.000 2.046 22 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 22 L C 2.709 179.511 176.870 -0.113 0.000 1.077 22 L CA 2.179 56.879 54.840 -0.234 0.000 0.747 22 L CB -0.971 40.953 42.059 -0.225 0.000 0.896 22 L HN 0.376 nan 8.230 nan 0.000 0.432 23 A N -1.664 121.166 122.820 0.016 0.000 1.883 23 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 23 A C 2.547 180.155 177.584 0.040 0.000 1.186 23 A CA 2.115 54.164 52.037 0.020 0.000 0.624 23 A CB -1.236 17.798 19.000 0.057 0.000 0.822 23 A HN 0.531 nan 8.150 nan 0.000 0.444 24 S N -0.501 115.269 115.700 0.118 0.000 2.368 24 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 24 S C 2.163 176.807 174.600 0.074 0.000 1.030 24 S CA 1.649 59.931 58.200 0.135 0.000 0.999 24 S CB -0.496 62.859 63.200 0.259 0.000 0.844 24 S HN 0.830 nan 8.310 nan 0.000 0.459 25 A N 1.331 124.182 122.820 0.051 0.000 1.873 25 A HA 0.245 4.564 4.320 -0.002 0.000 0.215 25 A C 2.490 180.057 177.584 -0.029 0.000 1.186 25 A CA 1.816 53.870 52.037 0.029 0.000 0.616 25 A CB -1.421 17.603 19.000 0.039 0.000 0.823 25 A HN 0.772 nan 8.150 nan 0.000 0.442 26 A N -0.203 122.566 122.820 -0.086 0.000 1.902 26 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 26 A C 2.231 179.785 177.584 -0.050 0.000 1.181 26 A CA 1.542 53.519 52.037 -0.099 0.000 0.623 26 A CB -0.456 18.461 19.000 -0.138 0.000 0.818 26 A HN 0.546 nan 8.150 nan 0.000 0.443 27 R N -0.494 119.993 120.500 -0.021 0.000 2.096 27 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 27 R C 2.324 178.626 176.300 0.004 0.000 1.127 27 R CA 1.658 57.756 56.100 -0.003 0.000 0.968 27 R CB -0.298 30.012 30.300 0.015 0.000 0.861 27 R HN 0.682 nan 8.270 nan 0.000 0.440 28 Q N -0.306 119.502 119.800 0.013 0.000 2.297 28 Q HA 0.007 4.346 4.340 -0.002 0.000 0.204 28 Q C 1.570 177.574 176.000 0.008 0.000 0.962 28 Q CA 1.033 56.847 55.803 0.018 0.000 0.879 28 Q CB 0.216 28.973 28.738 0.031 0.000 0.947 28 Q HN 0.312 nan 8.270 nan 0.000 0.462 29 A N 0.154 122.971 122.820 -0.006 0.000 2.278 29 A HA 0.327 4.645 4.320 -0.002 0.000 0.212 29 A C 1.416 178.989 177.584 -0.018 0.000 1.213 29 A CA 0.659 52.687 52.037 -0.014 0.000 0.840 29 A CB -0.268 18.713 19.000 -0.031 0.000 0.866 29 A HN 0.423 nan 8.150 nan 0.000 0.489 30 G N -0.844 107.948 108.800 -0.014 0.000 2.143 30 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.249 30 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.249 30 G C 0.055 174.944 174.900 -0.019 0.000 0.981 30 G CA 0.276 45.368 45.100 -0.013 0.000 0.665 30 G HN 0.483 nan 8.290 nan 0.000 0.528 31 I N 1.024 121.576 120.570 -0.030 0.000 2.365 31 I HA 0.298 4.467 4.170 -0.002 0.000 0.291 31 I C 0.277 176.377 176.117 -0.029 0.000 1.004 31 I CA -0.704 60.573 61.300 -0.038 0.000 1.311 31 I CB 1.205 39.164 38.000 -0.067 0.000 1.401 31 I HN 0.081 nan 8.210 nan 0.000 0.491 32 D N 5.926 126.313 120.400 -0.022 0.000 2.383 32 D HA 0.262 4.901 4.640 -0.002 0.000 0.252 32 D C -0.884 175.403 176.300 -0.022 0.000 1.166 32 D CA 0.133 54.123 54.000 -0.016 0.000 0.879 32 D CB 0.940 41.735 40.800 -0.007 0.000 1.164 32 D HN 0.098 nan 8.370 nan 0.000 0.462 33 V N 3.171 123.074 119.914 -0.018 0.000 2.448 33 V HA 0.719 4.838 4.120 -0.002 0.000 0.295 33 V C 0.240 176.328 176.094 -0.010 0.000 1.025 33 V CA -0.947 61.341 62.300 -0.020 0.000 0.859 33 V CB 1.245 33.055 31.823 -0.022 0.000 0.988 33 V HN 0.749 nan 8.190 nan 0.000 0.431 34 A N 4.554 127.367 122.820 -0.010 0.000 2.325 34 A HA 0.908 5.227 4.320 -0.002 0.000 0.333 34 A C -0.800 176.783 177.584 -0.003 0.000 1.155 34 A CA -0.575 51.459 52.037 -0.005 0.000 0.814 34 A CB 1.618 20.615 19.000 -0.003 0.000 1.206 34 A HN 0.674 nan 8.150 nan 0.000 0.482 35 V N 0.993 120.908 119.914 0.001 0.000 2.540 35 V HA 0.504 4.623 4.120 -0.002 0.000 0.302 35 V C -0.441 175.656 176.094 0.004 0.000 1.035 35 V CA -0.587 61.716 62.300 0.005 0.000 0.873 35 V CB 1.278 33.107 31.823 0.011 0.000 0.992 35 V HN 1.086 nan 8.190 nan 0.000 0.428 36 C N 5.337 124.641 119.300 0.006 0.000 2.455 36 C HA 0.840 5.299 4.460 -0.002 0.000 0.320 36 C C -0.367 174.628 174.990 0.008 0.000 1.226 36 C CA -0.742 58.279 59.018 0.004 0.000 1.569 36 C CB 1.095 28.837 27.740 0.003 0.000 2.200 36 C HN 0.974 nan 8.230 nan 0.000 0.491 37 K N 6.308 126.711 120.400 0.005 0.000 2.646 37 K HA 0.466 4.785 4.320 -0.002 0.000 0.210 37 K C -2.093 174.511 176.600 0.006 0.000 1.020 37 K CA -1.252 55.040 56.287 0.009 0.000 1.040 37 K CB 1.182 33.686 32.500 0.007 0.000 1.253 37 K HN 0.418 nan 8.250 nan 0.000 0.532 38 P HA -0.136 nan 4.420 nan 0.000 0.215 38 P C -0.442 176.869 177.300 0.020 0.000 1.153 38 P CA 0.596 63.704 63.100 0.014 0.000 0.853 38 P CB 0.299 32.013 31.700 0.023 0.000 0.788 39 V N -0.064 119.874 119.914 0.040 0.000 2.482 39 V HA 0.361 4.479 4.120 -0.002 0.000 0.295 39 V C -0.534 175.601 176.094 0.068 0.000 1.026 39 V CA -0.562 61.785 62.300 0.078 0.000 0.856 39 V CB 1.651 33.559 31.823 0.143 0.000 1.001 39 V HN -0.127 nan 8.190 nan 0.000 0.424 40 Q N 3.777 123.603 119.800 0.042 0.000 2.357 40 Q HA 0.614 4.953 4.340 -0.002 0.000 0.266 40 Q C -0.086 175.967 176.000 0.087 0.000 1.021 40 Q CA -0.262 55.565 55.803 0.039 0.000 0.784 40 Q CB 1.744 30.478 28.738 -0.005 0.000 1.243 40 Q HN 0.954 nan 8.270 nan 0.000 0.465 41 T N 0.079 114.703 114.554 0.117 0.000 2.897 41 T HA 0.705 5.054 4.350 -0.002 0.000 0.278 41 T C 0.864 175.604 174.700 0.067 0.000 0.981 41 T CA -0.112 62.070 62.100 0.138 0.000 0.973 41 T CB 1.320 70.257 68.868 0.115 0.000 1.092 41 T HN 1.252 nan 8.240 nan 0.000 0.543 42 G N 0.295 109.128 108.800 0.054 0.000 2.153 42 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.252 42 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.252 42 G C 0.900 175.811 174.900 0.019 0.000 0.994 42 G CA 1.232 46.346 45.100 0.023 0.000 0.698 42 G HN 1.598 nan 8.290 nan 0.000 0.521 43 T N -2.782 111.787 114.554 0.024 0.000 2.833 43 T HA 0.221 4.570 4.350 -0.002 0.000 0.269 43 T C 2.448 177.154 174.700 0.009 0.000 1.054 43 T CA 1.816 63.921 62.100 0.010 0.000 1.135 43 T CB -0.254 68.612 68.868 -0.002 0.000 0.869 43 T HN 1.426 nan 8.240 nan 0.000 0.466 44 A N 2.235 125.063 122.820 0.014 0.000 2.119 44 A HA 0.101 4.420 4.320 -0.002 0.000 0.217 44 A C 2.290 179.877 177.584 0.005 0.000 1.153 44 A CA 1.068 53.112 52.037 0.012 0.000 0.692 44 A CB -0.566 18.445 19.000 0.017 0.000 0.799 44 A HN 0.766 nan 8.150 nan 0.000 0.458 45 R N -1.910 118.592 120.500 0.003 0.000 2.427 45 R HA 0.409 4.748 4.340 -0.002 0.000 0.262 45 R C 1.002 177.302 176.300 0.001 0.000 0.943 45 R CA 0.819 56.919 56.100 0.000 0.000 1.081 45 R CB -0.407 29.891 30.300 -0.003 0.000 1.166 45 R HN 0.576 nan 8.270 nan 0.000 0.534 46 G N 0.342 109.143 108.800 0.001 0.000 2.175 46 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.244 46 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.244 46 G C -0.765 174.134 174.900 -0.002 0.000 0.982 46 G CA 0.076 45.175 45.100 -0.001 0.000 0.641 46 G HN 0.455 nan 8.290 nan 0.000 0.527 47 D N 1.426 121.827 120.400 0.001 0.000 2.434 47 D HA 0.456 5.095 4.640 -0.002 0.000 0.252 47 D C -0.121 176.179 176.300 0.000 0.000 1.185 47 D CA 0.834 54.835 54.000 0.003 0.000 0.886 47 D CB 1.108 41.913 40.800 0.009 0.000 1.148 47 D HN 0.247 nan 8.370 nan 0.000 0.483 48 D N 2.027 122.425 120.400 -0.003 0.000 2.318 48 D HA 0.062 4.701 4.640 -0.002 0.000 0.233 48 D C -0.099 176.197 176.300 -0.007 0.000 1.348 48 D CA -0.445 53.551 54.000 -0.007 0.000 0.983 48 D CB 0.765 41.558 40.800 -0.012 0.000 1.416 48 D HN -0.037 nan 8.370 nan 0.000 0.558 49 D N 2.285 122.684 120.400 -0.001 0.000 2.144 49 D HA -0.108 4.530 4.640 -0.002 0.000 0.200 49 D C 2.048 178.345 176.300 -0.005 0.000 0.978 49 D CA 0.400 54.400 54.000 0.001 0.000 0.833 49 D CB 0.480 41.287 40.800 0.012 0.000 0.961 49 D HN 0.323 nan 8.370 nan 0.000 0.470 50 L N 1.260 122.480 121.223 -0.006 0.000 2.012 50 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 50 L C 2.452 179.312 176.870 -0.017 0.000 1.073 50 L CA 1.386 56.221 54.840 -0.009 0.000 0.748 50 L CB -1.350 40.703 42.059 -0.010 0.000 0.891 50 L HN -0.041 nan 8.230 nan 0.000 0.431 51 A N -1.150 121.658 122.820 -0.019 0.000 1.908 51 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 51 A C 2.349 179.912 177.584 -0.035 0.000 1.181 51 A CA 1.817 53.839 52.037 -0.024 0.000 0.627 51 A CB -0.591 18.396 19.000 -0.021 0.000 0.818 51 A HN 0.513 nan 8.150 nan 0.000 0.445 52 E N -0.315 119.863 120.200 -0.036 0.000 2.077 52 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 52 E C 1.904 178.455 176.600 -0.081 0.000 0.989 52 E CA 1.461 57.828 56.400 -0.055 0.000 0.800 52 E CB -0.127 29.549 29.700 -0.040 0.000 0.746 52 E HN 0.334 nan 8.360 nan 0.000 0.452 53 V N 0.479 120.361 119.914 -0.053 0.000 2.343 53 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 53 V C 2.352 178.409 176.094 -0.062 0.000 1.051 53 V CA 1.919 64.189 62.300 -0.051 0.000 1.036 53 V CB -0.881 30.937 31.823 -0.008 0.000 0.654 53 V HN 0.496 nan 8.190 nan 0.000 0.451 54 G N -0.623 108.149 108.800 -0.046 0.000 2.418 54 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 54 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 54 G C 1.743 176.607 174.900 -0.059 0.000 1.158 54 G CA 0.584 45.661 45.100 -0.039 0.000 0.771 54 G HN 0.365 nan 8.290 nan 0.000 0.545 55 R N -0.373 120.081 120.500 -0.076 0.000 2.094 55 R HA -0.018 4.321 4.340 -0.002 0.000 0.239 55 R C 2.654 178.863 176.300 -0.150 0.000 1.137 55 R CA 1.364 57.408 56.100 -0.094 0.000 0.943 55 R CB -0.510 29.733 30.300 -0.095 0.000 0.850 55 R HN 0.355 nan 8.270 nan 0.000 0.433 56 L N -0.976 120.095 121.223 -0.254 0.000 2.095 56 L HA -0.035 4.304 4.340 -0.002 0.000 0.204 56 L C 2.262 178.913 176.870 -0.365 0.000 1.080 56 L CA 1.135 55.660 54.840 -0.526 0.000 0.759 56 L CB -0.154 41.355 42.059 -0.916 0.000 0.914 56 L HN 0.215 nan 8.230 nan 0.000 0.439 57 A N -1.390 121.337 122.820 -0.155 0.000 2.288 57 A HA 0.388 4.706 4.320 -0.002 0.000 0.216 57 A C 1.593 179.198 177.584 0.035 0.000 1.199 57 A CA 0.608 52.668 52.037 0.038 0.000 0.891 57 A CB 0.234 19.300 19.000 0.110 0.000 0.923 57 A HN 0.439 nan 8.150 nan 0.000 0.500 58 G N -0.649 108.148 108.800 -0.005 0.000 2.143 58 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.248 58 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.248 58 G C 0.217 175.120 174.900 0.005 0.000 0.991 58 G CA 0.170 45.271 45.100 0.002 0.000 0.689 58 G HN 0.810 nan 8.290 nan 0.000 0.522 59 V N 0.856 120.773 119.914 0.004 0.000 2.585 59 V HA 0.400 4.519 4.120 -0.002 0.000 0.296 59 V C 1.712 177.805 176.094 -0.002 0.000 1.035 59 V CA 1.447 63.749 62.300 0.005 0.000 1.084 59 V CB 1.329 33.157 31.823 0.007 0.000 0.953 59 V HN 0.642 nan 8.190 nan 0.000 0.483 60 T N 3.012 117.566 114.554 -0.001 0.000 3.023 60 T HA 0.073 4.422 4.350 -0.002 0.000 0.249 60 T C 0.869 175.567 174.700 -0.004 0.000 1.050 60 T CA 0.158 62.256 62.100 -0.003 0.000 1.088 60 T CB 0.101 68.968 68.868 -0.002 0.000 0.946 60 T HN 0.634 nan 8.240 nan 0.000 0.480 61 Q N 1.638 121.437 119.800 -0.002 0.000 2.553 61 Q HA 0.506 4.845 4.340 -0.002 0.000 0.221 61 Q C -1.219 174.779 176.000 -0.003 0.000 1.219 61 Q CA 0.099 55.901 55.803 -0.002 0.000 0.955 61 Q CB 0.486 29.223 28.738 -0.002 0.000 1.399 61 Q HN 0.501 nan 8.270 nan 0.000 0.551 62 L N 1.480 122.701 121.223 -0.005 0.000 2.319 62 L HA 0.744 5.082 4.340 -0.002 0.000 0.281 62 L C -0.479 176.387 176.870 -0.007 0.000 1.005 62 L CA -0.901 53.935 54.840 -0.006 0.000 0.828 62 L CB 1.555 43.609 42.059 -0.008 0.000 1.227 62 L HN 0.387 nan 8.230 nan 0.000 0.415 63 A N 2.730 125.546 122.820 -0.006 0.000 2.285 63 A HA 0.827 5.146 4.320 -0.002 0.000 0.310 63 A C 0.079 177.658 177.584 -0.010 0.000 1.266 63 A CA -0.277 51.756 52.037 -0.008 0.000 0.832 63 A CB 1.077 20.075 19.000 -0.005 0.000 1.163 63 A HN 0.726 nan 8.150 nan 0.000 0.499 64 G N 0.160 108.950 108.800 -0.016 0.000 2.667 64 G HA2 0.634 4.593 3.960 -0.002 0.000 0.310 64 G HA3 0.634 4.593 3.960 -0.002 0.000 0.310 64 G C -0.025 174.858 174.900 -0.029 0.000 1.259 64 G CA -0.286 44.800 45.100 -0.023 0.000 1.019 64 G HN 0.773 nan 8.290 nan 0.000 0.496 65 L N -1.647 119.550 121.223 -0.042 0.000 2.745 65 L HA 0.543 4.881 4.340 -0.002 0.000 0.150 65 L C 0.486 177.300 176.870 -0.093 0.000 1.396 65 L CA 0.230 55.041 54.840 -0.048 0.000 0.966 65 L CB -0.176 41.868 42.059 -0.025 0.000 1.900 65 L HN 0.634 nan 8.230 nan 0.000 0.512 66 A N 1.898 124.647 122.820 -0.118 0.000 2.290 66 A HA 0.674 4.993 4.320 -0.002 0.000 0.310 66 A C -0.723 176.623 177.584 -0.396 0.000 1.202 66 A CA -0.391 51.476 52.037 -0.283 0.000 0.837 66 A CB 0.418 19.278 19.000 -0.234 0.000 1.139 66 A HN 0.428 nan 8.150 nan 0.000 0.509 67 R N 2.084 122.265 120.500 -0.532 0.000 2.476 67 R HA 0.508 4.847 4.340 -0.002 0.000 0.305 67 R C -1.974 174.012 176.300 -0.523 0.000 0.965 67 R CA -0.420 55.440 56.100 -0.400 0.000 0.867 67 R CB 1.368 31.557 30.300 -0.184 0.000 1.176 67 R HN 0.674 nan 8.270 nan 0.000 0.447 68 Y N 1.928 122.232 120.300 0.007 0.000 2.376 68 Y HA 0.313 4.861 4.550 -0.003 0.000 0.340 68 Y C -1.715 174.187 175.900 0.004 0.000 0.965 68 Y CA -2.703 55.404 58.100 0.011 0.000 1.078 68 Y CB 1.789 40.256 38.460 0.012 0.000 1.193 68 Y HN 0.374 nan 8.280 nan 0.000 0.452 69 P HA -0.140 nan 4.420 nan 0.000 0.215 69 P C 0.045 177.370 177.300 0.041 0.000 1.157 69 P CA 1.157 64.302 63.100 0.076 0.000 0.863 69 P CB 0.366 32.114 31.700 0.080 0.000 0.787 70 Q N 0.608 120.419 119.800 0.019 0.000 2.314 70 Q HA 0.167 4.505 4.340 -0.002 0.000 0.258 70 Q C -2.125 173.852 176.000 -0.039 0.000 0.954 70 Q CA -2.231 53.526 55.803 -0.076 0.000 0.890 70 Q CB 0.053 28.644 28.738 -0.245 0.000 1.210 70 Q HN 0.109 nan 8.270 nan 0.000 0.410 71 P HA 0.072 nan 4.420 nan 0.000 0.231 71 P C -1.069 176.210 177.300 -0.036 0.000 1.811 71 P CA 0.254 63.339 63.100 -0.024 0.000 1.051 71 P CB -0.341 31.347 31.700 -0.020 0.000 1.951 72 M N -0.639 118.938 119.600 -0.039 0.000 2.907 72 M HA 0.782 5.261 4.480 -0.002 0.000 0.282 72 M C -0.522 175.759 176.300 -0.033 0.000 1.259 72 M CA -1.494 53.781 55.300 -0.041 0.000 0.753 72 M CB 1.005 33.568 32.600 -0.061 0.000 1.744 72 M HN -0.106 nan 8.290 nan 0.000 0.434 73 A N 0.989 123.787 122.820 -0.037 0.000 2.561 73 A HA 0.309 4.628 4.320 -0.002 0.000 0.234 73 A C -1.914 175.628 177.584 -0.070 0.000 1.055 73 A CA -0.726 51.288 52.037 -0.039 0.000 0.756 73 A CB -0.989 17.988 19.000 -0.037 0.000 0.986 73 A HN 0.687 nan 8.150 nan 0.000 0.505 74 P HA -0.313 nan 4.420 nan 0.000 0.217 74 P C 1.769 178.905 177.300 -0.273 0.000 1.162 74 P CA 2.911 65.923 63.100 -0.146 0.000 0.901 74 P CB 0.068 31.742 31.700 -0.044 0.000 0.793 75 A N -0.577 122.147 122.820 -0.161 0.000 1.908 75 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 75 A C 2.338 179.834 177.584 -0.146 0.000 1.181 75 A CA 2.517 54.465 52.037 -0.148 0.000 0.627 75 A CB -1.634 17.319 19.000 -0.079 0.000 0.818 75 A HN 0.233 nan 8.150 nan 0.000 0.445 76 A N -0.433 122.322 122.820 -0.108 0.000 1.897 76 A HA 0.246 4.565 4.320 -0.002 0.000 0.215 76 A C 2.500 180.041 177.584 -0.071 0.000 1.181 76 A CA 1.885 53.883 52.037 -0.066 0.000 0.620 76 A CB -0.968 18.007 19.000 -0.042 0.000 0.821 76 A HN 1.051 nan 8.150 nan 0.000 0.443 77 A N -0.051 122.684 122.820 -0.140 0.000 1.902 77 A HA 0.170 4.489 4.320 -0.002 0.000 0.217 77 A C 2.484 179.944 177.584 -0.207 0.000 1.181 77 A CA 2.043 54.000 52.037 -0.134 0.000 0.623 77 A CB -0.950 17.983 19.000 -0.110 0.000 0.818 77 A HN 0.990 nan 8.150 nan 0.000 0.443 78 A N -0.246 122.248 122.820 -0.544 0.000 1.873 78 A HA -0.161 4.158 4.320 -0.002 0.000 0.215 78 A C 2.031 179.540 177.584 -0.124 0.000 1.186 78 A CA 1.853 53.571 52.037 -0.533 0.000 0.616 78 A CB -0.549 18.038 19.000 -0.689 0.000 0.823 78 A HN 0.676 nan 8.150 nan 0.000 0.442 79 E N -1.061 119.081 120.200 -0.096 0.000 2.077 79 E HA -0.288 4.061 4.350 -0.002 0.000 0.193 79 E C 1.824 178.432 176.600 0.014 0.000 0.989 79 E CA 1.427 57.809 56.400 -0.029 0.000 0.800 79 E CB -0.338 29.346 29.700 -0.028 0.000 0.746 79 E HN 0.779 nan 8.360 nan 0.000 0.452 80 H N -0.570 118.472 119.070 -0.046 0.000 2.390 80 H HA -0.088 4.466 4.556 -0.002 0.000 0.298 80 H C 1.462 176.794 175.328 0.005 0.000 1.106 80 H CA 1.947 57.985 56.048 -0.017 0.000 1.297 80 H CB -0.017 29.736 29.762 -0.016 0.000 1.375 80 H HN 0.254 nan 8.280 nan 0.000 0.509 81 A N -0.652 122.251 122.820 0.138 0.000 2.275 81 A HA 0.312 4.631 4.320 -0.002 0.000 0.212 81 A C 1.778 179.402 177.584 0.066 0.000 1.201 81 A CA 0.630 52.742 52.037 0.124 0.000 0.843 81 A CB -0.668 18.454 19.000 0.204 0.000 0.873 81 A HN 0.675 nan 8.150 nan 0.000 0.492 82 G N -0.583 108.234 108.800 0.028 0.000 2.283 82 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.280 82 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.280 82 G C 0.088 175.018 174.900 0.050 0.000 1.029 82 G CA 1.028 46.140 45.100 0.020 0.000 0.840 82 G HN 0.480 nan 8.290 nan 0.000 0.505 83 M N -0.254 119.397 119.600 0.085 0.000 2.644 83 M HA 0.696 5.175 4.480 -0.002 0.000 0.316 83 M C 0.539 176.908 176.300 0.114 0.000 1.200 83 M CA -0.383 55.000 55.300 0.139 0.000 0.944 83 M CB 2.094 34.868 32.600 0.290 0.000 1.691 83 M HN 0.349 nan 8.290 nan 0.000 0.471 84 A N 1.840 124.737 122.820 0.128 0.000 2.279 84 A HA 0.716 5.035 4.320 -0.002 0.000 0.303 84 A C -0.420 177.259 177.584 0.157 0.000 1.108 84 A CA -0.662 51.430 52.037 0.092 0.000 0.830 84 A CB 0.427 19.468 19.000 0.067 0.000 1.106 84 A HN 0.844 nan 8.150 nan 0.000 0.493 85 L N 2.055 123.328 121.223 0.084 0.000 2.464 85 L HA 0.259 4.598 4.340 -0.002 0.000 0.264 85 L C -1.516 175.429 176.870 0.125 0.000 1.199 85 L CA -1.443 53.473 54.840 0.127 0.000 0.818 85 L CB 0.368 42.449 42.059 0.037 0.000 1.102 85 L HN 0.567 nan 8.230 nan 0.000 0.473 86 P HA 0.149 nan 4.420 nan 0.000 0.274 86 P C -1.016 176.314 177.300 0.050 0.000 1.246 86 P CA -0.512 62.634 63.100 0.077 0.000 0.795 86 P CB 0.650 32.389 31.700 0.065 0.000 1.006 87 A N 1.261 124.101 122.820 0.034 0.000 2.322 87 A HA 0.204 4.523 4.320 -0.002 0.000 0.269 87 A C 1.762 179.358 177.584 0.020 0.000 1.094 87 A CA -0.428 51.623 52.037 0.024 0.000 0.807 87 A CB -0.065 18.946 19.000 0.017 0.000 1.047 87 A HN 0.626 nan 8.150 nan 0.000 0.487 88 R N 0.232 120.741 120.500 0.015 0.000 2.113 88 R HA -0.198 4.141 4.340 -0.002 0.000 0.244 88 R C 1.138 177.443 176.300 0.008 0.000 1.142 88 R CA 2.466 58.573 56.100 0.012 0.000 0.953 88 R CB -0.281 30.024 30.300 0.008 0.000 0.860 88 R HN 0.899 nan 8.270 nan 0.000 0.438 89 D N -0.027 120.376 120.400 0.007 0.000 2.123 89 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 89 D C 1.978 178.280 176.300 0.004 0.000 0.992 89 D CA 1.404 55.406 54.000 0.003 0.000 0.833 89 D CB -0.143 40.659 40.800 0.003 0.000 0.954 89 D HN 0.492 nan 8.370 nan 0.000 0.455 90 Q N 0.165 119.969 119.800 0.007 0.000 2.084 90 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 90 Q C 2.520 178.524 176.000 0.006 0.000 0.978 90 Q CA 0.793 56.600 55.803 0.007 0.000 0.844 90 Q CB 0.025 28.769 28.738 0.011 0.000 0.898 90 Q HN 0.378 nan 8.270 nan 0.000 0.426 91 I N -0.224 120.352 120.570 0.010 0.000 2.202 91 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 91 I C 2.177 178.297 176.117 0.004 0.000 1.091 91 I CA 0.808 62.114 61.300 0.009 0.000 1.368 91 I CB -0.243 37.766 38.000 0.014 0.000 1.058 91 I HN 0.039 nan 8.210 nan 0.000 0.410 92 V N 0.887 120.802 119.914 0.001 0.000 2.407 92 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 92 V C 2.618 178.708 176.094 -0.006 0.000 1.055 92 V CA 1.824 64.122 62.300 -0.004 0.000 1.049 92 V CB -0.816 31.003 31.823 -0.007 0.000 0.662 92 V HN 0.418 nan 8.190 nan 0.000 0.455 93 R N -0.202 120.296 120.500 -0.004 0.000 2.075 93 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 93 R C 2.313 178.611 176.300 -0.003 0.000 1.126 93 R CA 1.604 57.702 56.100 -0.004 0.000 0.963 93 R CB -0.334 29.965 30.300 -0.002 0.000 0.858 93 R HN 0.455 nan 8.270 nan 0.000 0.435 94 L N 1.151 122.372 121.223 -0.002 0.000 2.042 94 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 94 L C 1.945 178.814 176.870 -0.002 0.000 1.076 94 L CA 1.739 56.578 54.840 -0.002 0.000 0.749 94 L CB -0.206 41.851 42.059 -0.002 0.000 0.893 94 L HN 0.230 nan 8.230 nan 0.000 0.432 95 I N -0.685 119.884 120.570 -0.003 0.000 2.193 95 I HA -0.196 3.973 4.170 -0.002 0.000 0.240 95 I C 2.590 178.704 176.117 -0.006 0.000 1.084 95 I CA 1.043 62.341 61.300 -0.004 0.000 1.365 95 I CB -0.734 37.263 38.000 -0.005 0.000 1.064 95 I HN 0.306 nan 8.210 nan 0.000 0.410 96 A N 0.362 123.176 122.820 -0.010 0.000 1.978 96 A HA -0.236 4.082 4.320 -0.002 0.000 0.220 96 A C 1.785 179.369 177.584 -0.001 0.000 1.170 96 A CA 1.950 53.980 52.037 -0.013 0.000 0.636 96 A CB -0.584 18.404 19.000 -0.020 0.000 0.810 96 A HN 0.358 nan 8.150 nan 0.000 0.448 97 D N -0.380 120.021 120.400 0.001 0.000 2.348 97 D HA -0.005 4.634 4.640 -0.002 0.000 0.216 97 D C 1.434 177.739 176.300 0.009 0.000 0.970 97 D CA 0.573 54.577 54.000 0.006 0.000 0.889 97 D CB -0.086 40.716 40.800 0.003 0.000 0.912 97 D HN 0.486 nan 8.370 nan 0.000 0.524 98 L N 0.094 121.322 121.223 0.008 0.000 2.558 98 L HA 0.061 4.400 4.340 -0.002 0.000 0.225 98 L C 0.530 177.410 176.870 0.017 0.000 1.128 98 L CA -0.238 54.607 54.840 0.009 0.000 0.868 98 L CB 0.029 42.090 42.059 0.004 0.000 1.006 98 L HN -0.191 nan 8.230 nan 0.000 0.454 99 D N 1.689 122.105 120.400 0.026 0.000 2.487 99 D HA 0.052 4.691 4.640 -0.002 0.000 0.243 99 D C -0.112 176.222 176.300 0.056 0.000 1.154 99 D CA 0.615 54.646 54.000 0.052 0.000 0.876 99 D CB 0.545 41.392 40.800 0.079 0.000 1.161 99 D HN -0.085 nan 8.370 nan 0.000 0.478 100 R N 3.700 124.231 120.500 0.051 0.000 2.668 100 R HA 0.401 4.740 4.340 -0.002 0.000 0.272 100 R C -2.684 173.637 176.300 0.035 0.000 1.019 100 R CA -2.098 54.026 56.100 0.040 0.000 0.894 100 R CB 1.015 31.331 30.300 0.027 0.000 1.228 100 R HN 0.310 nan 8.270 nan 0.000 0.460 101 P HA 0.084 nan 4.420 nan 0.000 0.267 101 P C 0.652 177.980 177.300 0.046 0.000 1.205 101 P CA 0.761 63.880 63.100 0.031 0.000 0.765 101 P CB 0.429 32.229 31.700 0.166 0.000 0.828 102 G N 2.012 110.818 108.800 0.011 0.000 2.155 102 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.257 102 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.257 102 G C 0.364 175.259 174.900 -0.008 0.000 0.983 102 G CA 0.089 45.194 45.100 0.007 0.000 0.676 102 G HN 0.691 nan 8.290 nan 0.000 0.528 103 R N -0.487 120.010 120.500 -0.005 0.000 2.539 103 R HA 0.609 4.948 4.340 -0.002 0.000 0.275 103 R C 0.118 176.398 176.300 -0.033 0.000 1.077 103 R CA -0.611 55.480 56.100 -0.014 0.000 1.097 103 R CB 0.374 30.673 30.300 -0.001 0.000 1.018 103 R HN 0.392 nan 8.270 nan 0.000 0.483 104 L N 3.338 124.534 121.223 -0.046 0.000 2.265 104 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 104 L C -1.101 175.744 176.870 -0.042 0.000 1.033 104 L CA 0.336 55.139 54.840 -0.063 0.000 0.814 104 L CB 1.712 43.711 42.059 -0.100 0.000 1.203 104 L HN 0.688 nan 8.230 nan 0.000 0.423 105 T N 6.652 121.186 114.554 -0.033 0.000 2.758 105 T HA 0.520 4.869 4.350 -0.002 0.000 0.285 105 T C -0.208 174.483 174.700 -0.015 0.000 0.981 105 T CA -0.281 61.808 62.100 -0.019 0.000 0.965 105 T CB 0.639 69.500 68.868 -0.011 0.000 0.927 105 T HN 0.413 nan 8.240 nan 0.000 0.448 106 L N 3.717 124.936 121.223 -0.007 0.000 2.265 106 L HA 0.532 4.871 4.340 -0.002 0.000 0.289 106 L C -0.394 176.484 176.870 0.013 0.000 1.033 106 L CA -1.056 53.788 54.840 0.006 0.000 0.814 106 L CB 1.380 43.447 42.059 0.013 0.000 1.203 106 L HN 0.334 nan 8.230 nan 0.000 0.423 107 V N 3.079 123.003 119.914 0.017 0.000 2.318 107 V HA 0.176 4.295 4.120 -0.002 0.000 0.271 107 V C 0.269 176.378 176.094 0.025 0.000 1.030 107 V CA -0.537 61.773 62.300 0.017 0.000 0.844 107 V CB 1.270 33.102 31.823 0.014 0.000 1.015 107 V HN 0.726 nan 8.190 nan 0.000 0.460 108 E N 3.928 124.144 120.200 0.026 0.000 2.194 108 E HA 0.500 4.849 4.350 -0.002 0.000 0.284 108 E C 0.696 177.314 176.600 0.029 0.000 1.035 108 E CA -0.285 56.133 56.400 0.032 0.000 0.836 108 E CB 1.227 30.946 29.700 0.033 0.000 1.070 108 E HN 0.775 nan 8.360 nan 0.000 0.401 109 G N 2.615 111.433 108.800 0.030 0.000 2.611 109 G HA2 0.387 4.346 3.960 -0.002 0.000 0.273 109 G HA3 0.387 4.346 3.960 -0.002 0.000 0.273 109 G C -0.526 174.391 174.900 0.028 0.000 1.305 109 G CA -0.017 45.099 45.100 0.027 0.000 1.010 109 G HN 0.596 nan 8.290 nan 0.000 0.509 110 A N -0.980 121.856 122.820 0.028 0.000 2.938 110 A HA 0.632 4.951 4.320 -0.002 0.000 0.344 110 A C 0.853 178.447 177.584 0.017 0.000 1.142 110 A CA 0.496 52.550 52.037 0.029 0.000 0.841 110 A CB -0.279 18.747 19.000 0.043 0.000 1.083 110 A HN 2.413 nan 8.150 nan 0.000 0.479 111 G N -0.080 108.726 108.800 0.011 0.000 2.131 111 G HA2 0.412 4.371 3.960 -0.002 0.000 0.201 111 G HA3 0.412 4.371 3.960 -0.002 0.000 0.201 111 G C 0.988 175.879 174.900 -0.014 0.000 1.000 111 G CA 0.289 45.388 45.100 -0.002 0.000 0.680 111 G HN 2.815 nan 8.290 nan 0.000 0.514 112 G N -2.061 106.733 108.800 -0.011 0.000 2.402 112 G HA2 0.311 4.270 3.960 -0.002 0.000 0.666 112 G HA3 0.311 4.270 3.960 -0.002 0.000 0.666 112 G C 0.345 175.241 174.900 -0.008 0.000 1.402 112 G CA -0.064 45.024 45.100 -0.020 0.000 0.920 112 G HN 1.433 nan 8.290 nan 0.000 0.651 113 L N 0.608 121.827 121.223 -0.007 0.000 2.042 113 L HA 0.178 4.517 4.340 -0.002 0.000 0.210 113 L C 2.377 179.248 176.870 0.002 0.000 1.076 113 L CA 2.216 57.057 54.840 0.002 0.000 0.749 113 L CB -0.382 41.680 42.059 0.004 0.000 0.893 113 L HN 0.596 nan 8.230 nan 0.000 0.432 114 L N -0.819 120.402 121.223 -0.003 0.000 2.611 114 L HA 0.142 4.481 4.340 -0.002 0.000 0.229 114 L C 0.321 177.189 176.870 -0.004 0.000 1.137 114 L CA -0.619 54.220 54.840 -0.002 0.000 0.901 114 L CB -0.110 41.947 42.059 -0.003 0.000 1.098 114 L HN -0.127 nan 8.230 nan 0.000 0.456 115 V N 1.571 121.482 119.914 -0.005 0.000 2.557 115 V HA -0.126 3.993 4.120 -0.002 0.000 0.301 115 V C 0.955 177.048 176.094 -0.002 0.000 1.026 115 V CA 0.201 62.497 62.300 -0.006 0.000 1.137 115 V CB 0.560 32.381 31.823 -0.003 0.000 0.917 115 V HN 0.363 nan 8.190 nan 0.000 0.484 116 E N 4.358 124.554 120.200 -0.006 0.000 2.415 116 E HA 0.066 4.415 4.350 -0.002 0.000 0.260 116 E C 0.392 176.992 176.600 0.001 0.000 1.016 116 E CA -0.101 56.297 56.400 -0.005 0.000 0.924 116 E CB 0.490 30.182 29.700 -0.012 0.000 0.961 116 E HN 0.654 nan 8.360 nan 0.000 0.459 117 L N 3.301 124.532 121.223 0.013 0.000 2.609 117 L HA 0.390 4.728 4.340 -0.002 0.000 0.230 117 L C 0.436 177.330 176.870 0.039 0.000 1.064 117 L CA 0.081 54.940 54.840 0.031 0.000 0.873 117 L CB 0.566 42.646 42.059 0.034 0.000 1.139 117 L HN 0.489 nan 8.230 nan 0.000 0.490 118 A N -0.065 122.770 122.820 0.025 0.000 2.549 118 A HA 0.561 4.880 4.320 -0.002 0.000 0.297 118 A C -1.067 176.526 177.584 0.013 0.000 1.061 118 A CA -0.490 51.562 52.037 0.026 0.000 0.690 118 A CB 1.314 20.329 19.000 0.026 0.000 1.287 118 A HN 0.046 nan 8.150 nan 0.000 0.402 119 E N 1.627 121.834 120.200 0.013 0.000 2.343 119 E HA 0.481 4.830 4.350 -0.002 0.000 0.269 119 E C -2.291 174.313 176.600 0.006 0.000 1.047 119 E CA -1.436 54.967 56.400 0.006 0.000 0.874 119 E CB 1.024 30.727 29.700 0.004 0.000 1.033 119 E HN 0.457 nan 8.360 nan 0.000 0.409 120 P HA 0.220 nan 4.420 nan 0.000 0.303 120 P C 0.030 177.330 177.300 0.000 0.000 1.370 120 P CA -0.412 62.688 63.100 0.001 0.000 0.854 120 P CB 1.287 32.987 31.700 0.000 0.000 0.946 121 G N 2.332 111.131 108.800 -0.001 0.000 2.168 121 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.257 121 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.257 121 G C 0.038 174.939 174.900 0.001 0.000 0.997 121 G CA -0.027 45.073 45.100 -0.001 0.000 0.708 121 G HN 0.515 nan 8.290 nan 0.000 0.520 122 V N 1.689 121.605 119.914 0.004 0.000 2.555 122 V HA 0.577 4.695 4.120 -0.002 0.000 0.286 122 V C 1.102 177.201 176.094 0.008 0.000 1.044 122 V CA 0.646 62.950 62.300 0.006 0.000 1.026 122 V CB 1.011 32.839 31.823 0.009 0.000 0.981 122 V HN 0.806 nan 8.190 nan 0.000 0.480 123 T N 2.069 116.627 114.554 0.007 0.000 2.910 123 T HA 0.473 4.822 4.350 -0.002 0.000 0.287 123 T C 0.737 175.443 174.700 0.011 0.000 1.050 123 T CA -0.690 61.415 62.100 0.008 0.000 1.011 123 T CB 1.405 70.276 68.868 0.006 0.000 1.195 123 T HN 0.263 nan 8.240 nan 0.000 0.540 124 L N 0.603 121.833 121.223 0.012 0.000 2.081 124 L HA 0.041 4.380 4.340 -0.002 0.000 0.212 124 L C 2.840 179.717 176.870 0.012 0.000 1.080 124 L CA 1.820 56.668 54.840 0.014 0.000 0.754 124 L CB -0.838 41.231 42.059 0.016 0.000 0.893 124 L HN 0.828 nan 8.230 nan 0.000 0.433 125 R N -0.573 119.934 120.500 0.010 0.000 2.083 125 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 125 R C 1.928 178.232 176.300 0.007 0.000 1.137 125 R CA 1.912 58.018 56.100 0.010 0.000 0.951 125 R CB -0.362 29.943 30.300 0.009 0.000 0.851 125 R HN 0.478 nan 8.270 nan 0.000 0.434 126 D N -0.124 120.280 120.400 0.006 0.000 2.123 126 D HA -0.148 4.490 4.640 -0.002 0.000 0.196 126 D C 1.955 178.257 176.300 0.003 0.000 0.992 126 D CA 1.304 55.306 54.000 0.004 0.000 0.833 126 D CB -0.181 40.622 40.800 0.005 0.000 0.954 126 D HN 0.123 nan 8.370 nan 0.000 0.455 127 V N 1.689 121.607 119.914 0.005 0.000 2.343 127 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 127 V C 2.614 178.709 176.094 0.002 0.000 1.051 127 V CA 1.747 64.050 62.300 0.004 0.000 1.036 127 V CB -0.780 31.047 31.823 0.008 0.000 0.654 127 V HN 0.177 nan 8.190 nan 0.000 0.451 128 A N -0.252 122.571 122.820 0.005 0.000 1.940 128 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 128 A C 2.386 179.970 177.584 0.000 0.000 1.176 128 A CA 2.118 54.158 52.037 0.005 0.000 0.631 128 A CB -0.650 18.356 19.000 0.010 0.000 0.814 128 A HN 0.351 nan 8.150 nan 0.000 0.446 129 V N 0.459 120.373 119.914 0.000 0.000 2.358 129 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 129 V C 2.161 178.250 176.094 -0.008 0.000 1.047 129 V CA 2.260 64.558 62.300 -0.003 0.000 1.035 129 V CB -0.804 31.018 31.823 -0.001 0.000 0.658 129 V HN 0.479 nan 8.190 nan 0.000 0.452 130 D N 0.444 120.839 120.400 -0.008 0.000 2.117 130 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 130 D C 1.855 178.143 176.300 -0.020 0.000 0.987 130 D CA 1.850 55.842 54.000 -0.013 0.000 0.829 130 D CB -0.192 40.602 40.800 -0.009 0.000 0.961 130 D HN 0.534 nan 8.370 nan 0.000 0.460 131 V N -3.080 116.823 119.914 -0.019 0.000 3.596 131 V HA 0.593 4.712 4.120 -0.002 0.000 0.289 131 V C 0.891 176.967 176.094 -0.031 0.000 1.336 131 V CA 0.293 62.577 62.300 -0.028 0.000 1.137 131 V CB -0.461 31.349 31.823 -0.022 0.000 0.966 131 V HN 0.155 nan 8.190 nan 0.000 0.428 132 A N -0.260 122.546 122.820 -0.024 0.000 2.745 132 A HA 0.017 4.336 4.320 -0.002 0.000 0.296 132 A C 0.730 178.306 177.584 -0.014 0.000 1.500 132 A CA 0.781 52.805 52.037 -0.020 0.000 0.766 132 A CB -1.960 17.022 19.000 -0.030 0.000 1.030 132 A HN 2.246 nan 8.150 nan 0.000 0.489 133 A N -0.504 122.312 122.820 -0.007 0.000 2.293 133 A HA 0.870 5.189 4.320 -0.002 0.000 0.302 133 A C 0.771 178.362 177.584 0.012 0.000 1.119 133 A CA 0.416 52.453 52.037 0.001 0.000 0.823 133 A CB 0.591 19.593 19.000 0.004 0.000 1.097 133 A HN 2.287 nan 8.150 nan 0.000 0.491 134 A N 0.443 123.275 122.820 0.021 0.000 2.257 134 A HA 0.725 5.043 4.320 -0.002 0.000 0.289 134 A C 0.372 177.985 177.584 0.048 0.000 1.095 134 A CA 0.092 52.152 52.037 0.038 0.000 0.836 134 A CB 0.447 19.480 19.000 0.056 0.000 1.111 134 A HN 2.170 nan 8.150 nan 0.000 0.497 135 A N 0.238 123.092 122.820 0.056 0.000 2.318 135 A HA 0.588 4.907 4.320 -0.002 0.000 0.317 135 A C -0.879 176.751 177.584 0.078 0.000 1.159 135 A CA -0.417 51.654 52.037 0.058 0.000 0.799 135 A CB 0.557 19.582 19.000 0.042 0.000 1.194 135 A HN 1.127 nan 8.150 nan 0.000 0.479 136 L N 4.106 125.384 121.223 0.092 0.000 2.257 136 L HA 0.572 4.910 4.340 -0.002 0.000 0.290 136 L C -0.163 176.752 176.870 0.076 0.000 1.044 136 L CA -0.247 54.658 54.840 0.108 0.000 0.810 136 L CB 1.405 43.560 42.059 0.161 0.000 1.193 136 L HN 0.617 nan 8.230 nan 0.000 0.425 137 V N 6.798 126.744 119.914 0.053 0.000 2.394 137 V HA 0.573 4.692 4.120 -0.002 0.000 0.282 137 V C -0.633 175.483 176.094 0.037 0.000 1.031 137 V CA -0.437 61.887 62.300 0.041 0.000 0.881 137 V CB 1.757 33.598 31.823 0.030 0.000 0.982 137 V HN 0.491 nan 8.190 nan 0.000 0.451 138 V N 7.664 127.604 119.914 0.044 0.000 2.407 138 V HA 0.595 4.714 4.120 -0.002 0.000 0.278 138 V C 0.283 176.401 176.094 0.041 0.000 1.037 138 V CA 0.152 62.479 62.300 0.046 0.000 0.900 138 V CB 1.177 33.036 31.823 0.060 0.000 0.983 138 V HN 1.039 nan 8.190 nan 0.000 0.459 139 V N 1.807 121.744 119.914 0.039 0.000 3.074 139 V HA 0.900 5.019 4.120 -0.002 0.000 0.314 139 V C 0.062 176.195 176.094 0.065 0.000 1.117 139 V CA -0.415 61.915 62.300 0.051 0.000 1.014 139 V CB 2.076 33.922 31.823 0.039 0.000 1.057 139 V HN 0.873 nan 8.190 nan 0.000 0.438 140 T N -0.527 114.077 114.554 0.083 0.000 2.881 140 T HA 0.734 5.083 4.350 -0.002 0.000 0.278 140 T C 0.779 175.546 174.700 0.110 0.000 0.982 140 T CA -0.088 62.070 62.100 0.097 0.000 0.989 140 T CB 1.609 70.532 68.868 0.091 0.000 1.058 140 T HN 1.698 nan 8.240 nan 0.000 0.529 141 A N 0.267 123.176 122.820 0.149 0.000 2.308 141 A HA 0.287 4.606 4.320 -0.002 0.000 0.217 141 A C 0.418 178.063 177.584 0.102 0.000 1.216 141 A CA -0.368 51.774 52.037 0.176 0.000 0.864 141 A CB -0.435 18.786 19.000 0.368 0.000 0.902 141 A HN 0.820 nan 8.150 nan 0.000 0.499 142 D N -0.140 120.303 120.400 0.070 0.000 2.357 142 D HA 0.171 4.810 4.640 -0.002 0.000 0.242 142 D C 0.333 176.645 176.300 0.021 0.000 1.153 142 D CA -0.154 53.868 54.000 0.037 0.000 0.918 142 D CB 0.614 41.437 40.800 0.037 0.000 1.181 142 D HN 0.246 nan 8.370 nan 0.000 0.435 143 L N 0.721 121.946 121.223 0.003 0.000 2.559 143 L HA 0.115 4.454 4.340 -0.002 0.000 0.282 143 L C 1.447 178.291 176.870 -0.044 0.000 1.232 143 L CA 1.025 55.855 54.840 -0.018 0.000 0.885 143 L CB -0.012 42.036 42.059 -0.019 0.000 1.131 143 L HN 0.807 nan 8.230 nan 0.000 0.498 144 G N 1.868 110.614 108.800 -0.091 0.000 2.232 144 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.226 144 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.226 144 G C 0.864 175.611 174.900 -0.254 0.000 0.996 144 G CA 0.534 45.503 45.100 -0.219 0.000 0.626 144 G HN 0.690 nan 8.290 nan 0.000 0.509 145 T N 0.455 114.966 114.554 -0.071 0.000 2.821 145 T HA 0.138 4.487 4.350 -0.002 0.000 0.267 145 T C 2.546 177.249 174.700 0.005 0.000 1.046 145 T CA 1.793 63.902 62.100 0.014 0.000 1.139 145 T CB -0.199 68.702 68.868 0.055 0.000 0.871 145 T HN 0.392 nan 8.240 nan 0.000 0.454 146 L N 0.967 122.174 121.223 -0.026 0.000 2.027 146 L HA -0.027 4.312 4.340 -0.002 0.000 0.206 146 L C 2.710 179.572 176.870 -0.014 0.000 1.074 146 L CA 1.582 56.414 54.840 -0.013 0.000 0.745 146 L CB -0.653 41.396 42.059 -0.016 0.000 0.898 146 L HN 0.301 nan 8.230 nan 0.000 0.433 147 N N -0.162 118.502 118.700 -0.059 0.000 2.043 147 N HA -0.224 4.515 4.740 -0.002 0.000 0.193 147 N C 1.851 177.385 175.510 0.039 0.000 1.037 147 N CA 1.724 54.748 53.050 -0.044 0.000 0.851 147 N CB -0.176 38.252 38.487 -0.098 0.000 1.027 147 N HN 0.357 nan 8.380 nan 0.000 0.422 148 H N -1.539 117.536 119.070 0.008 0.000 2.353 148 H HA -0.102 4.453 4.556 -0.002 0.000 0.298 148 H C 1.624 176.958 175.328 0.009 0.000 1.103 148 H CA 1.675 57.728 56.048 0.009 0.000 1.293 148 H CB -0.095 29.675 29.762 0.012 0.000 1.372 148 H HN 0.267 nan 8.280 nan 0.000 0.501 149 T N 0.622 115.258 114.554 0.137 0.000 2.737 149 T HA -0.104 4.244 4.350 -0.002 0.000 0.265 149 T C 1.831 176.561 174.700 0.050 0.000 1.038 149 T CA 1.044 63.188 62.100 0.073 0.000 1.144 149 T CB -0.061 68.835 68.868 0.047 0.000 0.866 149 T HN 0.308 nan 8.240 nan 0.000 0.434 150 K N 0.705 121.130 120.400 0.041 0.000 2.063 150 K HA -0.025 4.294 4.320 -0.002 0.000 0.208 150 K C 2.253 178.873 176.600 0.034 0.000 1.048 150 K CA 1.057 57.362 56.287 0.029 0.000 0.928 150 K CB -0.407 32.104 32.500 0.018 0.000 0.713 150 K HN 0.285 nan 8.250 nan 0.000 0.442 151 L N 0.400 121.654 121.223 0.051 0.000 2.046 151 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 151 L C 2.421 179.313 176.870 0.036 0.000 1.077 151 L CA 1.376 56.245 54.840 0.048 0.000 0.747 151 L CB -0.607 41.496 42.059 0.074 0.000 0.896 151 L HN 0.232 nan 8.230 nan 0.000 0.432 152 T N -0.232 114.345 114.554 0.040 0.000 2.777 152 T HA -0.129 4.219 4.350 -0.002 0.000 0.266 152 T C 1.842 176.555 174.700 0.022 0.000 1.040 152 T CA 0.976 63.092 62.100 0.026 0.000 1.141 152 T CB -0.125 68.758 68.868 0.026 0.000 0.868 152 T HN 0.018 nan 8.240 nan 0.000 0.444 153 L N 1.136 122.373 121.223 0.023 0.000 2.046 153 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 153 L C 2.490 179.370 176.870 0.016 0.000 1.077 153 L CA 1.579 56.430 54.840 0.018 0.000 0.747 153 L CB -0.811 41.257 42.059 0.015 0.000 0.896 153 L HN 0.316 nan 8.230 nan 0.000 0.432 154 E N -0.710 119.500 120.200 0.017 0.000 2.077 154 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 154 E C 2.205 178.813 176.600 0.013 0.000 0.989 154 E CA 1.175 57.583 56.400 0.014 0.000 0.800 154 E CB -0.021 29.688 29.700 0.015 0.000 0.746 154 E HN 0.467 nan 8.360 nan 0.000 0.452 155 A N 0.788 123.617 122.820 0.015 0.000 1.930 155 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 155 A C 2.162 179.753 177.584 0.012 0.000 1.175 155 A CA 0.924 52.968 52.037 0.012 0.000 0.627 155 A CB -0.578 18.429 19.000 0.012 0.000 0.815 155 A HN 0.273 nan 8.150 nan 0.000 0.443 156 L N -0.721 120.510 121.223 0.014 0.000 1.989 156 L HA -0.242 4.097 4.340 -0.002 0.000 0.211 156 L C 3.118 179.996 176.870 0.013 0.000 1.071 156 L CA 1.325 56.174 54.840 0.014 0.000 0.749 156 L CB -0.601 41.468 42.059 0.018 0.000 0.890 156 L HN 0.437 nan 8.230 nan 0.000 0.431 157 A N -0.178 122.650 122.820 0.012 0.000 1.972 157 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 157 A C 2.499 180.088 177.584 0.009 0.000 1.169 157 A CA 1.599 53.642 52.037 0.011 0.000 0.635 157 A CB -0.673 18.333 19.000 0.010 0.000 0.810 157 A HN 0.437 nan 8.150 nan 0.000 0.446 158 A N -1.502 121.323 122.820 0.009 0.000 1.978 158 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 158 A C 1.789 179.377 177.584 0.006 0.000 1.170 158 A CA 1.633 53.674 52.037 0.007 0.000 0.636 158 A CB -0.188 18.816 19.000 0.007 0.000 0.810 158 A HN 0.432 nan 8.150 nan 0.000 0.448 159 Q N -1.069 118.735 119.800 0.007 0.000 2.175 159 Q HA 0.175 4.514 4.340 -0.002 0.000 0.225 159 Q C -0.430 175.574 176.000 0.006 0.000 0.837 159 Q CA -0.003 55.804 55.803 0.006 0.000 1.032 159 Q CB 0.376 29.117 28.738 0.005 0.000 1.137 159 Q HN 0.735 nan 8.270 nan 0.000 0.483 160 Q N -0.327 119.477 119.800 0.007 0.000 2.475 160 Q HA -0.147 4.192 4.340 -0.002 0.000 0.280 160 Q C -0.672 175.334 176.000 0.009 0.000 1.234 160 Q CA 0.392 56.200 55.803 0.007 0.000 0.873 160 Q CB -1.794 26.947 28.738 0.005 0.000 1.256 160 Q HN 0.105 nan 8.270 nan 0.000 0.475 161 V N 1.128 121.049 119.914 0.011 0.000 2.385 161 V HA 0.216 4.334 4.120 -0.002 0.000 0.269 161 V C 0.733 176.839 176.094 0.019 0.000 1.043 161 V CA 0.005 62.313 62.300 0.014 0.000 0.906 161 V CB 1.643 33.475 31.823 0.015 0.000 0.995 161 V HN 0.305 nan 8.190 nan 0.000 0.467 162 S N 4.253 119.966 115.700 0.022 0.000 2.562 162 S HA 0.080 4.549 4.470 -0.002 0.000 0.281 162 S C 0.116 174.740 174.600 0.039 0.000 1.333 162 S CA -0.385 57.832 58.200 0.029 0.000 1.052 162 S CB 0.392 63.611 63.200 0.032 0.000 0.884 162 S HN 0.945 nan 8.310 nan 0.000 0.506 163 C N 5.139 124.462 119.300 0.038 0.000 2.394 163 C HA 0.678 5.137 4.460 -0.002 0.000 0.362 163 C C 1.484 176.514 174.990 0.067 0.000 1.268 163 C CA -0.226 58.818 59.018 0.044 0.000 1.828 163 C CB -0.820 26.936 27.740 0.026 0.000 2.442 163 C HN 0.999 nan 8.230 nan 0.000 0.549 164 A N 4.383 127.263 122.820 0.101 0.000 2.167 164 A HA 0.537 4.856 4.320 -0.002 0.000 0.214 164 A C 1.195 178.851 177.584 0.120 0.000 1.151 164 A CA 1.079 53.227 52.037 0.185 0.000 0.735 164 A CB -0.625 18.534 19.000 0.264 0.000 0.802 164 A HN 2.085 nan 8.150 nan 0.000 0.467 165 G N -2.215 106.600 108.800 0.025 0.000 2.347 165 G HA2 0.311 4.270 3.960 -0.002 0.000 0.341 165 G HA3 0.311 4.270 3.960 -0.002 0.000 0.341 165 G C -1.517 173.345 174.900 -0.063 0.000 1.287 165 G CA -0.729 44.323 45.100 -0.080 0.000 0.984 165 G HN 0.397 nan 8.290 nan 0.000 0.526 166 L N -0.405 120.752 121.223 -0.109 0.000 2.331 166 L HA 0.836 5.175 4.340 -0.002 0.000 0.275 166 L C 0.325 177.137 176.870 -0.098 0.000 1.022 166 L CA -1.183 53.611 54.840 -0.076 0.000 0.812 166 L CB 1.724 43.737 42.059 -0.077 0.000 1.257 166 L HN 0.633 nan 8.230 nan 0.000 0.435 167 V N 3.659 123.547 119.914 -0.045 0.000 2.483 167 V HA 0.437 4.555 4.120 -0.002 0.000 0.297 167 V C 0.012 176.080 176.094 -0.044 0.000 1.027 167 V CA -0.607 61.659 62.300 -0.056 0.000 0.855 167 V CB 1.843 33.691 31.823 0.042 0.000 0.995 167 V HN 0.496 nan 8.190 nan 0.000 0.424 168 I N 4.041 124.557 120.570 -0.090 0.000 2.421 168 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 168 I C 1.691 177.817 176.117 0.015 0.000 1.089 168 I CA 0.418 61.702 61.300 -0.026 0.000 1.354 168 I CB 1.066 39.038 38.000 -0.047 0.000 1.413 168 I HN 0.799 nan 8.210 nan 0.000 0.513 169 G N 3.936 112.768 108.800 0.054 0.000 2.484 169 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.218 169 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.218 169 G C 0.665 175.617 174.900 0.088 0.000 1.130 169 G CA 0.359 45.500 45.100 0.069 0.000 0.784 169 G HN 0.526 nan 8.290 nan 0.000 0.543 170 S N -0.823 114.945 115.700 0.115 0.000 2.720 170 S HA 0.439 4.908 4.470 -0.002 0.000 0.278 170 S C -1.834 172.895 174.600 0.215 0.000 1.172 170 S CA -0.851 57.427 58.200 0.129 0.000 1.019 170 S CB 0.545 63.797 63.200 0.085 0.000 1.049 170 S HN 0.289 nan 8.310 nan 0.000 0.483 171 W N 7.653 128.938 121.300 -0.025 0.000 2.411 171 W HA 0.468 5.127 4.660 -0.001 0.000 0.317 171 W C -3.090 173.415 176.519 -0.024 0.000 1.030 171 W CA -2.422 54.904 57.345 -0.031 0.000 1.239 171 W CB 1.719 31.149 29.460 -0.050 0.000 1.304 171 W HN 0.463 nan 8.180 nan 0.000 0.437 172 P HA 0.114 nan 4.420 nan 0.000 0.275 172 P C -1.270 175.721 177.300 -0.515 0.000 1.228 172 P CA 0.213 63.057 63.100 -0.427 0.000 0.786 172 P CB 1.173 32.637 31.700 -0.393 0.000 0.927 173 D N 1.285 121.526 120.400 -0.264 0.000 2.492 173 D HA 0.406 5.045 4.640 -0.002 0.000 0.248 173 D C -1.991 174.224 176.300 -0.141 0.000 1.101 173 D CA -1.605 52.281 54.000 -0.191 0.000 0.840 173 D CB 0.428 41.174 40.800 -0.091 0.000 1.209 173 D HN 0.240 nan 8.370 nan 0.000 0.524 174 P HA 0.457 nan 4.420 nan 0.000 0.278 174 P C -2.751 174.383 177.300 -0.278 0.000 1.266 174 P CA -1.519 61.482 63.100 -0.165 0.000 0.807 174 P CB 0.104 31.746 31.700 -0.096 0.000 1.094 175 P HA 0.172 nan 4.420 nan 0.000 0.280 175 P C 0.334 177.492 177.300 -0.237 0.000 1.244 175 P CA 0.091 62.902 63.100 -0.482 0.000 0.784 175 P CB 0.767 32.130 31.700 -0.563 0.000 0.913 176 G N 1.812 110.485 108.800 -0.213 0.000 2.611 176 G HA2 0.156 4.115 3.960 -0.002 0.000 0.273 176 G HA3 0.156 4.115 3.960 -0.002 0.000 0.273 176 G C 1.144 176.000 174.900 -0.073 0.000 1.305 176 G CA -0.729 44.302 45.100 -0.116 0.000 1.010 176 G HN 0.438 nan 8.290 nan 0.000 0.509 177 L N -0.513 120.685 121.223 -0.041 0.000 2.017 177 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 177 L C 3.099 179.968 176.870 -0.002 0.000 1.073 177 L CA 0.812 55.644 54.840 -0.014 0.000 0.745 177 L CB -0.685 41.367 42.059 -0.012 0.000 0.894 177 L HN 0.305 nan 8.230 nan 0.000 0.432 178 V N 0.227 120.134 119.914 -0.012 0.000 2.261 178 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 178 V C 2.799 178.909 176.094 0.026 0.000 1.047 178 V CA 1.884 64.185 62.300 0.002 0.000 1.015 178 V CB -1.026 30.792 31.823 -0.009 0.000 0.642 178 V HN 0.488 nan 8.190 nan 0.000 0.446 179 A N 0.029 122.849 122.820 -0.000 0.000 1.908 179 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 179 A C 2.408 180.125 177.584 0.220 0.000 1.181 179 A CA 2.437 54.502 52.037 0.047 0.000 0.627 179 A CB -0.858 18.030 19.000 -0.185 0.000 0.818 179 A HN 0.610 nan 8.150 nan 0.000 0.445 180 A N -1.039 121.873 122.820 0.153 0.000 1.898 180 A HA -0.067 4.251 4.320 -0.002 0.000 0.216 180 A C 2.489 180.168 177.584 0.158 0.000 1.181 180 A CA 2.120 54.306 52.037 0.249 0.000 0.620 180 A CB -0.923 18.161 19.000 0.141 0.000 0.819 180 A HN 0.596 nan 8.150 nan 0.000 0.442 181 S N 0.051 115.807 115.700 0.092 0.000 2.368 181 S HA -0.176 4.293 4.470 -0.002 0.000 0.224 181 S C 1.935 176.569 174.600 0.057 0.000 1.029 181 S CA 1.609 59.843 58.200 0.057 0.000 0.988 181 S CB -0.544 62.676 63.200 0.033 0.000 0.838 181 S HN 0.615 nan 8.310 nan 0.000 0.462 182 N N 1.339 120.085 118.700 0.077 0.000 2.166 182 N HA -0.052 4.686 4.740 -0.002 0.000 0.186 182 N C 1.825 177.370 175.510 0.059 0.000 1.019 182 N CA 0.933 54.023 53.050 0.066 0.000 0.856 182 N CB -0.542 37.992 38.487 0.078 0.000 0.993 182 N HN 0.502 nan 8.380 nan 0.000 0.426 183 R N 0.553 121.109 120.500 0.094 0.000 2.081 183 R HA 0.011 4.350 4.340 -0.002 0.000 0.235 183 R C 1.972 178.243 176.300 -0.048 0.000 1.131 183 R CA 1.424 57.512 56.100 -0.019 0.000 0.960 183 R CB -0.058 30.169 30.300 -0.122 0.000 0.856 183 R HN 0.066 nan 8.270 nan 0.000 0.436 184 S N 0.235 115.931 115.700 -0.007 0.000 2.368 184 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 184 S C 1.936 176.523 174.600 -0.021 0.000 1.030 184 S CA 1.151 59.340 58.200 -0.019 0.000 0.999 184 S CB -0.174 63.027 63.200 0.001 0.000 0.844 184 S HN 0.573 nan 8.310 nan 0.000 0.459 185 A N 1.389 124.204 122.820 -0.008 0.000 1.902 185 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 185 A C 2.114 179.687 177.584 -0.019 0.000 1.181 185 A CA 1.126 53.157 52.037 -0.010 0.000 0.623 185 A CB -0.755 18.245 19.000 -0.001 0.000 0.818 185 A HN 0.443 nan 8.150 nan 0.000 0.443 186 L N -0.650 120.559 121.223 -0.023 0.000 2.042 186 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 186 L C 2.984 179.822 176.870 -0.054 0.000 1.076 186 L CA 1.145 55.964 54.840 -0.035 0.000 0.749 186 L CB -0.481 41.553 42.059 -0.042 0.000 0.893 186 L HN 0.426 nan 8.230 nan 0.000 0.432 187 A N -0.371 122.407 122.820 -0.069 0.000 2.125 187 A HA -0.153 4.165 4.320 -0.002 0.000 0.219 187 A C 2.315 179.866 177.584 -0.055 0.000 1.156 187 A CA 1.184 53.175 52.037 -0.077 0.000 0.671 187 A CB -0.432 18.514 19.000 -0.091 0.000 0.794 187 A HN 0.364 nan 8.150 nan 0.000 0.459 188 R N -0.473 120.003 120.500 -0.039 0.000 2.210 188 R HA 0.146 4.485 4.340 -0.002 0.000 0.203 188 R C 1.777 178.063 176.300 -0.024 0.000 1.010 188 R CA 1.150 57.233 56.100 -0.029 0.000 1.008 188 R CB -0.173 30.115 30.300 -0.021 0.000 0.923 188 R HN 0.810 nan 8.270 nan 0.000 0.469 189 I N -3.692 116.863 120.570 -0.025 0.000 3.941 189 I HA 0.397 4.566 4.170 -0.002 0.000 0.321 189 I C 0.335 176.438 176.117 -0.023 0.000 1.284 189 I CA -0.131 61.158 61.300 -0.019 0.000 1.226 189 I CB 0.552 38.545 38.000 -0.012 0.000 1.045 189 I HN -0.116 nan 8.210 nan 0.000 0.420 190 A N 0.989 123.788 122.820 -0.036 0.000 2.567 190 A HA 0.594 4.913 4.320 -0.002 0.000 0.291 190 A C -0.863 176.676 177.584 -0.074 0.000 1.048 190 A CA -0.711 51.299 52.037 -0.045 0.000 0.661 190 A CB 0.883 19.860 19.000 -0.038 0.000 1.288 190 A HN 0.092 nan 8.150 nan 0.000 0.424 191 M N 1.603 121.147 119.600 -0.092 0.000 2.217 191 M HA 0.224 4.703 4.480 -0.002 0.000 0.352 191 M C -0.156 176.031 176.300 -0.188 0.000 1.376 191 M CA -0.014 55.201 55.300 -0.141 0.000 1.107 191 M CB 0.299 32.800 32.600 -0.165 0.000 1.723 191 M HN 0.390 nan 8.290 nan 0.000 0.461 192 V N 6.211 126.005 119.914 -0.200 0.000 2.339 192 V HA 0.135 4.254 4.120 -0.002 0.000 0.261 192 V C 1.342 177.254 176.094 -0.303 0.000 1.058 192 V CA -0.290 61.870 62.300 -0.232 0.000 0.897 192 V CB 0.524 32.211 31.823 -0.227 0.000 1.052 192 V HN 0.737 nan 8.190 nan 0.000 0.480 193 R N 3.028 123.310 120.500 -0.363 0.000 2.115 193 R HA 0.307 4.646 4.340 -0.002 0.000 0.226 193 R C 0.642 176.707 176.300 -0.391 0.000 1.100 193 R CA 1.036 56.856 56.100 -0.467 0.000 0.980 193 R CB 0.005 29.934 30.300 -0.619 0.000 0.875 193 R HN 0.856 nan 8.270 nan 0.000 0.445 194 A N -1.860 120.702 122.820 -0.430 0.000 2.597 194 A HA 0.762 5.081 4.320 -0.002 0.000 0.292 194 A C -1.747 175.581 177.584 -0.427 0.000 1.057 194 A CA -0.284 51.408 52.037 -0.575 0.000 0.674 194 A CB 1.112 19.420 19.000 -1.154 0.000 1.278 194 A HN 0.078 nan 8.150 nan 0.000 0.416 195 A N 1.448 124.017 122.820 -0.418 0.000 2.457 195 A HA 0.636 4.955 4.320 -0.002 0.000 0.283 195 A C -0.763 176.709 177.584 -0.187 0.000 1.166 195 A CA -0.319 51.520 52.037 -0.330 0.000 0.740 195 A CB 0.183 18.796 19.000 -0.644 0.000 1.181 195 A HN 0.892 nan 8.150 nan 0.000 0.446 196 L N 2.999 124.165 121.223 -0.095 0.000 2.367 196 L HA 0.297 4.636 4.340 -0.002 0.000 0.275 196 L C -2.153 174.758 176.870 0.068 0.000 1.129 196 L CA -1.851 52.959 54.840 -0.050 0.000 0.839 196 L CB 0.839 42.880 42.059 -0.030 0.000 1.133 196 L HN 0.388 nan 8.230 nan 0.000 0.453 197 P HA -0.023 nan 4.420 nan 0.000 0.262 197 P C -0.319 177.028 177.300 0.079 0.000 1.182 197 P CA -0.076 63.080 63.100 0.094 0.000 0.761 197 P CB 0.548 32.277 31.700 0.048 0.000 0.795 198 A N 3.822 126.684 122.820 0.069 0.000 2.561 198 A HA 0.361 4.680 4.320 -0.002 0.000 0.234 198 A C 1.654 179.265 177.584 0.045 0.000 1.055 198 A CA 0.851 52.915 52.037 0.045 0.000 0.756 198 A CB -1.275 17.727 19.000 0.004 0.000 0.986 198 A HN 0.902 nan 8.150 nan 0.000 0.505 199 G N 0.473 109.305 108.800 0.053 0.000 2.179 199 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.260 199 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.260 199 G C 1.240 176.195 174.900 0.091 0.000 0.977 199 G CA 1.247 46.382 45.100 0.059 0.000 0.641 199 G HN 2.086 nan 8.290 nan 0.000 0.533 200 A N 0.352 123.238 122.820 0.110 0.000 1.948 200 A HA 0.224 4.543 4.320 -0.002 0.000 0.220 200 A C 2.827 180.587 177.584 0.293 0.000 1.177 200 A CA 2.797 54.937 52.037 0.171 0.000 0.636 200 A CB -0.833 18.245 19.000 0.131 0.000 0.815 200 A HN 1.899 nan 8.150 nan 0.000 0.449 201 A N -0.003 122.941 122.820 0.207 0.000 2.019 201 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 201 A C 2.210 179.846 177.584 0.086 0.000 1.164 201 A CA 1.952 54.078 52.037 0.149 0.000 0.644 201 A CB -0.657 18.398 19.000 0.090 0.000 0.805 201 A HN 1.054 nan 8.150 nan 0.000 0.449 202 S N -1.032 114.725 115.700 0.094 0.000 2.577 202 S HA 0.412 4.880 4.470 -0.002 0.000 0.219 202 S C 0.417 175.064 174.600 0.079 0.000 0.962 202 S CA -0.514 57.723 58.200 0.062 0.000 0.921 202 S CB -0.504 62.724 63.200 0.047 0.000 0.789 202 S HN 0.354 nan 8.310 nan 0.000 0.497 203 L N 2.031 123.339 121.223 0.142 0.000 2.464 203 L HA 0.284 4.623 4.340 -0.002 0.000 0.264 203 L C 0.453 177.401 176.870 0.129 0.000 1.199 203 L CA -0.519 54.416 54.840 0.159 0.000 0.818 203 L CB 0.198 42.406 42.059 0.248 0.000 1.102 203 L HN 0.169 nan 8.230 nan 0.000 0.473 204 D N 0.324 120.790 120.400 0.110 0.000 2.362 204 D HA 0.057 4.696 4.640 -0.002 0.000 0.238 204 D C 0.780 177.150 176.300 0.116 0.000 1.212 204 D CA 0.401 54.451 54.000 0.083 0.000 0.902 204 D CB 1.064 41.905 40.800 0.069 0.000 1.180 204 D HN 0.629 nan 8.370 nan 0.000 0.445 205 A N 1.449 124.312 122.820 0.071 0.000 1.892 205 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 205 A C 2.036 179.697 177.584 0.128 0.000 1.188 205 A CA 2.362 54.449 52.037 0.083 0.000 0.631 205 A CB -1.015 18.010 19.000 0.041 0.000 0.822 205 A HN 0.628 nan 8.150 nan 0.000 0.447 206 G N -0.664 108.193 108.800 0.095 0.000 2.394 206 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.214 206 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.214 206 G C 1.115 176.074 174.900 0.097 0.000 1.176 206 G CA 1.226 46.377 45.100 0.085 0.000 0.786 206 G HN 0.512 nan 8.290 nan 0.000 0.533 207 D N -0.427 120.036 120.400 0.104 0.000 2.144 207 D HA -0.055 4.584 4.640 -0.002 0.000 0.200 207 D C 1.868 178.238 176.300 0.118 0.000 0.978 207 D CA 0.424 54.481 54.000 0.094 0.000 0.833 207 D CB -0.215 40.636 40.800 0.085 0.000 0.961 207 D HN 0.264 nan 8.370 nan 0.000 0.470 208 F N 1.262 121.233 119.950 0.035 0.000 2.134 208 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 208 F C 2.178 178.010 175.800 0.053 0.000 1.097 208 F CA 1.282 59.309 58.000 0.044 0.000 1.264 208 F CB -0.199 38.827 39.000 0.043 0.000 1.001 208 F HN -0.055 nan 8.300 nan 0.000 0.479 209 A N 0.344 123.291 122.820 0.210 0.000 1.883 209 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 209 A C 2.416 180.018 177.584 0.031 0.000 1.186 209 A CA 1.978 54.090 52.037 0.124 0.000 0.624 209 A CB -1.595 17.480 19.000 0.124 0.000 0.822 209 A HN 0.479 nan 8.150 nan 0.000 0.444 210 A N -0.886 121.950 122.820 0.026 0.000 1.877 210 A HA -0.158 4.160 4.320 -0.002 0.000 0.216 210 A C 2.236 179.799 177.584 -0.034 0.000 1.186 210 A CA 2.101 54.141 52.037 0.006 0.000 0.620 210 A CB -0.576 18.434 19.000 0.016 0.000 0.822 210 A HN 0.526 nan 8.150 nan 0.000 0.443 211 M N 0.460 120.011 119.600 -0.082 0.000 2.082 211 M HA -0.152 4.327 4.480 -0.002 0.000 0.258 211 M C 2.089 178.288 176.300 -0.168 0.000 1.069 211 M CA 2.512 57.726 55.300 -0.143 0.000 1.102 211 M CB -1.015 31.456 32.600 -0.215 0.000 1.336 211 M HN 0.398 nan 8.290 nan 0.000 0.404 212 S N 0.867 116.436 115.700 -0.218 0.000 2.368 212 S HA -0.032 4.437 4.470 -0.002 0.000 0.224 212 S C 2.070 176.724 174.600 0.090 0.000 1.029 212 S CA 1.275 59.422 58.200 -0.088 0.000 0.988 212 S CB -0.574 62.567 63.200 -0.098 0.000 0.838 212 S HN 0.681 nan 8.310 nan 0.000 0.462 213 A N 1.526 124.376 122.820 0.051 0.000 1.933 213 A HA 0.086 4.405 4.320 -0.002 0.000 0.218 213 A C 2.298 179.923 177.584 0.069 0.000 1.175 213 A CA 1.718 53.801 52.037 0.076 0.000 0.628 213 A CB -0.939 18.089 19.000 0.047 0.000 0.814 213 A HN 0.524 nan 8.150 nan 0.000 0.444 214 A N -0.665 122.166 122.820 0.019 0.000 2.016 214 A HA 0.348 4.667 4.320 -0.002 0.000 0.217 214 A C 2.342 179.902 177.584 -0.039 0.000 1.162 214 A CA 1.531 53.565 52.037 -0.005 0.000 0.662 214 A CB -0.633 18.353 19.000 -0.023 0.000 0.812 214 A HN 0.925 nan 8.150 nan 0.000 0.450 215 A N -1.051 121.722 122.820 -0.079 0.000 1.970 215 A HA 0.367 4.686 4.320 -0.002 0.000 0.216 215 A C 0.568 177.923 177.584 -0.383 0.000 1.170 215 A CA 0.362 52.237 52.037 -0.270 0.000 0.645 215 A CB -0.260 18.496 19.000 -0.406 0.000 0.816 215 A HN 0.353 nan 8.150 nan 0.000 0.447 216 F N -0.114 119.840 119.950 0.007 0.000 2.432 216 F HA 0.420 4.946 4.527 -0.002 0.000 0.329 216 F C 0.216 176.062 175.800 0.077 0.000 1.076 216 F CA -1.321 56.718 58.000 0.065 0.000 1.018 216 F CB 0.770 39.884 39.000 0.190 0.000 1.201 216 F HN 0.011 nan 8.300 nan 0.000 0.489 217 D N 1.268 121.845 120.400 0.295 0.000 2.417 217 D HA 0.055 4.694 4.640 -0.002 0.000 0.250 217 D C 1.214 177.673 176.300 0.267 0.000 1.166 217 D CA 0.014 54.145 54.000 0.217 0.000 0.881 217 D CB 0.870 41.778 40.800 0.179 0.000 1.164 217 D HN 0.323 nan 8.370 nan 0.000 0.467 218 R N 3.141 123.740 120.500 0.165 0.000 2.115 218 R HA -0.028 4.311 4.340 -0.002 0.000 0.230 218 R C 1.207 177.566 176.300 0.099 0.000 1.111 218 R CA 1.110 57.284 56.100 0.123 0.000 0.976 218 R CB -0.409 29.937 30.300 0.077 0.000 0.870 218 R HN 0.489 nan 8.270 nan 0.000 0.445 219 N N -0.559 118.208 118.700 0.112 0.000 2.120 219 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 219 N C 1.406 176.988 175.510 0.120 0.000 1.024 219 N CA 1.418 54.524 53.050 0.094 0.000 0.852 219 N CB -0.594 37.949 38.487 0.093 0.000 1.003 219 N HN 0.315 nan 8.380 nan 0.000 0.424 220 W N 2.085 123.398 121.300 0.021 0.000 2.354 220 W HA -0.101 4.557 4.660 -0.003 0.000 0.315 220 W C 2.042 178.558 176.519 -0.005 0.000 1.206 220 W CA 0.977 58.333 57.345 0.018 0.000 1.290 220 W CB -0.571 28.915 29.460 0.044 0.000 1.152 220 W HN -0.229 nan 8.180 nan 0.000 0.489 221 V N 1.546 121.404 119.914 -0.094 0.000 2.287 221 V HA -0.309 3.809 4.120 -0.002 0.000 0.248 221 V C 2.515 178.427 176.094 -0.304 0.000 1.053 221 V CA 2.409 64.491 62.300 -0.364 0.000 1.027 221 V CB -1.792 29.956 31.823 -0.125 0.000 0.646 221 V HN 0.339 nan 8.190 nan 0.000 0.447 222 A N 0.245 122.977 122.820 -0.146 0.000 2.019 222 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 222 A C 2.237 179.742 177.584 -0.132 0.000 1.164 222 A CA 1.700 53.671 52.037 -0.109 0.000 0.644 222 A CB -0.830 18.144 19.000 -0.044 0.000 0.805 222 A HN 0.573 nan 8.150 nan 0.000 0.449 223 G N -0.969 107.731 108.800 -0.167 0.000 2.880 223 G HA2 0.154 4.113 3.960 -0.002 0.000 0.209 223 G HA3 0.154 4.113 3.960 -0.002 0.000 0.209 223 G C 1.302 176.072 174.900 -0.217 0.000 1.157 223 G CA 0.295 45.306 45.100 -0.148 0.000 0.779 223 G HN 0.417 nan 8.290 nan 0.000 0.539 224 L N 0.620 121.637 121.223 -0.345 0.000 2.131 224 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 224 L C 2.039 178.784 176.870 -0.208 0.000 1.092 224 L CA 0.893 55.515 54.840 -0.363 0.000 0.759 224 L CB 0.009 41.758 42.059 -0.516 0.000 0.903 224 L HN 0.262 nan 8.230 nan 0.000 0.435 225 V N -3.263 116.554 119.914 -0.162 0.000 2.940 225 V HA 0.708 4.827 4.120 -0.002 0.000 0.366 225 V C 0.408 176.457 176.094 -0.075 0.000 1.353 225 V CA -0.109 62.128 62.300 -0.106 0.000 1.232 225 V CB -0.526 31.244 31.823 -0.089 0.000 1.278 225 V HN 0.369 nan 8.190 nan 0.000 0.546 226 G N 0.000 108.755 108.800 -0.075 0.000 5.446 226 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 226 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 226 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925