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 3pyv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 K N 0.522 120.565 120.400 -0.594 0.000 2.485 2 K HA 0.416 4.736 4.320 -0.000 0.000 0.271 2 K C 0.652 176.927 176.600 -0.542 0.000 0.967 2 K CA 1.095 56.809 56.287 -0.955 0.000 0.915 2 K CB 0.069 32.182 32.500 -0.646 0.000 0.930 2 K HN 0.644 nan 8.250 nan 0.000 0.527 3 G N 0.207 108.754 108.800 -0.421 0.000 2.443 3 G HA2 0.435 4.395 3.960 -0.000 0.000 0.303 3 G HA3 0.435 4.395 3.960 -0.000 0.000 0.303 3 G C -2.067 172.925 174.900 0.152 0.000 1.613 3 G CA -0.767 44.365 45.100 0.054 0.000 0.879 3 G HN 0.507 nan 8.290 nan 0.000 0.632 4 I N 0.628 121.323 120.570 0.209 0.000 2.841 4 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 4 I C -1.203 175.051 176.117 0.228 0.000 1.304 4 I CA -1.091 60.324 61.300 0.191 0.000 1.019 4 I CB 1.892 39.989 38.000 0.162 0.000 1.282 4 I HN 0.565 nan 8.210 nan 0.000 0.432 5 L N 5.623 127.006 121.223 0.267 0.000 2.399 5 L HA 0.935 5.275 4.340 -0.000 0.000 0.265 5 L C 0.544 177.786 176.870 0.619 0.000 1.089 5 L CA -0.405 54.675 54.840 0.399 0.000 0.802 5 L CB 0.941 43.358 42.059 0.596 0.000 1.180 5 L HN 0.877 nan 8.230 nan 0.000 0.454 6 G N 0.253 109.339 108.800 0.477 0.000 2.619 6 G HA2 0.562 4.522 3.960 -0.000 0.000 0.305 6 G HA3 0.562 4.522 3.960 -0.000 0.000 0.305 6 G C -1.559 173.346 174.900 0.008 0.000 1.330 6 G CA -0.305 45.057 45.100 0.438 0.000 0.789 6 G HN 0.563 nan 8.290 nan 0.000 0.487 7 V N -1.707 118.228 119.914 0.035 0.000 2.577 7 V HA 0.746 4.866 4.120 -0.000 0.000 0.303 7 V C -0.105 175.984 176.094 -0.008 0.000 1.042 7 V CA -1.168 61.097 62.300 -0.058 0.000 0.872 7 V CB 1.443 33.202 31.823 -0.107 0.000 0.998 7 V HN 0.938 nan 8.190 nan 0.000 0.423 8 K N 3.672 124.057 120.400 -0.025 0.000 2.402 8 K HA 0.156 4.476 4.320 -0.000 0.000 0.279 8 K C 0.902 177.494 176.600 -0.014 0.000 1.082 8 K CA 0.694 56.971 56.287 -0.017 0.000 1.080 8 K CB 1.284 33.767 32.500 -0.028 0.000 0.899 8 K HN 1.131 nan 8.250 nan 0.000 0.469 9 V N 2.152 122.065 119.914 -0.002 0.000 2.599 9 V HA 0.363 4.483 4.120 -0.000 0.000 0.245 9 V C 0.720 176.810 176.094 -0.006 0.000 1.046 9 V CA 1.493 63.794 62.300 0.001 0.000 1.065 9 V CB -0.353 31.478 31.823 0.014 0.000 0.703 9 V HN 0.950 nan 8.190 nan 0.000 0.464 10 G N 0.177 108.971 108.800 -0.010 0.000 2.324 10 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 10 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 10 G C -1.195 173.694 174.900 -0.019 0.000 1.297 10 G CA -0.393 44.698 45.100 -0.014 0.000 0.853 10 G HN 1.147 nan 8.290 nan 0.000 0.535 11 M N -0.618 118.968 119.600 -0.023 0.000 2.520 11 M HA 0.853 5.333 4.480 -0.000 0.000 0.280 11 M C -0.584 175.695 176.300 -0.035 0.000 1.232 11 M CA -0.425 54.857 55.300 -0.031 0.000 0.892 11 M CB 2.163 34.741 32.600 -0.035 0.000 1.728 11 M HN 1.378 nan 8.290 nan 0.000 0.475 12 T N -0.744 113.782 114.554 -0.046 0.000 2.647 12 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 12 T C -0.921 173.726 174.700 -0.089 0.000 1.126 12 T CA -1.171 60.894 62.100 -0.060 0.000 1.040 12 T CB 1.673 70.509 68.868 -0.053 0.000 1.472 12 T HN 1.090 nan 8.240 nan 0.000 0.500 13 R N -0.165 120.256 120.500 -0.132 0.000 2.873 13 R HA 0.876 5.216 4.340 -0.000 0.000 0.264 13 R C -1.066 175.065 176.300 -0.280 0.000 1.026 13 R CA -1.056 54.920 56.100 -0.206 0.000 1.002 13 R CB 1.043 31.191 30.300 -0.254 0.000 1.174 13 R HN 0.768 nan 8.270 nan 0.000 0.488 14 I N -2.696 117.674 120.570 -0.333 0.000 2.969 14 I HA 0.543 4.713 4.170 -0.000 0.000 0.307 14 I C -1.345 174.523 176.117 -0.414 0.000 1.149 14 I CA -1.413 59.702 61.300 -0.308 0.000 1.008 14 I CB 1.594 39.532 38.000 -0.104 0.000 1.232 14 I HN 0.501 nan 8.210 nan 0.000 0.435 15 F N 2.328 122.277 119.950 -0.002 0.000 2.410 15 F HA 0.737 5.263 4.527 -0.000 0.000 0.349 15 F C 0.687 176.486 175.800 -0.002 0.000 1.117 15 F CA -0.208 57.791 58.000 -0.002 0.000 1.104 15 F CB 1.322 40.321 39.000 -0.001 0.000 1.122 15 F HN 0.470 nan 8.300 nan 0.000 0.483 16 R N 1.463 122.059 120.500 0.160 0.000 2.674 16 R HA 0.269 4.609 4.340 -0.000 0.000 0.266 16 R C 0.612 176.970 176.300 0.098 0.000 1.016 16 R CA -0.234 55.924 56.100 0.096 0.000 1.062 16 R CB 0.820 31.150 30.300 0.050 0.000 1.142 16 R HN 0.808 nan 8.270 nan 0.000 0.517 17 D N 0.302 120.738 120.400 0.062 0.000 2.608 17 D HA -0.339 4.301 4.640 -0.000 0.000 0.573 17 D C 0.010 176.338 176.300 0.047 0.000 0.844 17 D CA 2.301 56.328 54.000 0.044 0.000 1.621 17 D CB -0.437 40.382 40.800 0.032 0.000 0.264 17 D HN 0.586 nan 8.370 nan 0.000 0.455 18 D N -0.818 119.616 120.400 0.057 0.000 2.996 18 D HA 0.245 4.885 4.640 -0.000 0.000 0.343 18 D C -0.757 175.594 176.300 0.086 0.000 1.574 18 D CA -0.351 53.679 54.000 0.051 0.000 0.773 18 D CB 0.402 41.211 40.800 0.016 0.000 1.241 18 D HN 0.649 nan 8.370 nan 0.000 0.469 19 R N -1.016 119.569 120.500 0.142 0.000 2.668 19 R HA 0.856 5.196 4.340 -0.000 0.000 0.272 19 R C -0.920 175.511 176.300 0.219 0.000 1.019 19 R CA -1.009 55.189 56.100 0.163 0.000 0.894 19 R CB 1.160 31.510 30.300 0.083 0.000 1.228 19 R HN -0.103 nan 8.270 nan 0.000 0.460 20 A N 2.036 124.979 122.820 0.206 0.000 2.462 20 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 20 A C -0.327 177.192 177.584 -0.108 0.000 1.076 20 A CA -0.401 51.594 52.037 -0.071 0.000 0.773 20 A CB 0.747 19.669 19.000 -0.131 0.000 1.010 20 A HN 0.424 nan 8.150 nan 0.000 0.493 21 V N 5.109 124.905 119.914 -0.196 0.000 2.443 21 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 21 V C -2.461 173.547 176.094 -0.142 0.000 1.021 21 V CA -1.508 60.718 62.300 -0.123 0.000 0.848 21 V CB 1.927 33.701 31.823 -0.083 0.000 0.998 21 V HN 0.778 nan 8.190 nan 0.000 0.424 22 P HA 0.165 nan 4.420 nan 0.000 0.269 22 P C -0.667 176.588 177.300 -0.075 0.000 1.263 22 P CA 0.261 63.308 63.100 -0.089 0.000 0.813 22 P CB 0.432 32.093 31.700 -0.064 0.000 0.868 23 V N 1.015 120.882 119.914 -0.078 0.000 2.735 23 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 23 V C -0.235 175.827 176.094 -0.053 0.000 1.061 23 V CA -0.634 61.628 62.300 -0.063 0.000 0.913 23 V CB 2.034 33.820 31.823 -0.062 0.000 1.005 23 V HN 0.358 nan 8.190 nan 0.000 0.428 24 T N 3.002 117.528 114.554 -0.046 0.000 2.867 24 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 24 T C -0.660 174.021 174.700 -0.032 0.000 1.000 24 T CA -0.321 61.756 62.100 -0.038 0.000 1.042 24 T CB 1.297 70.143 68.868 -0.037 0.000 0.973 24 T HN 0.862 nan 8.240 nan 0.000 0.465 25 V N 6.637 126.538 119.914 -0.021 0.000 2.347 25 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 25 V C -0.312 175.784 176.094 0.002 0.000 1.021 25 V CA -0.967 61.327 62.300 -0.010 0.000 0.847 25 V CB 0.917 32.737 31.823 -0.005 0.000 0.990 25 V HN 0.711 nan 8.190 nan 0.000 0.444 26 I N 5.575 126.152 120.570 0.011 0.000 2.359 26 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 26 I C -0.118 176.037 176.117 0.063 0.000 0.987 26 I CA -0.983 60.338 61.300 0.036 0.000 1.225 26 I CB 1.463 39.485 38.000 0.038 0.000 1.366 26 I HN 0.515 nan 8.210 nan 0.000 0.466 27 L N 5.979 127.256 121.223 0.091 0.000 2.265 27 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 27 L C 0.356 177.352 176.870 0.209 0.000 1.058 27 L CA -0.155 54.758 54.840 0.121 0.000 0.809 27 L CB 1.103 43.234 42.059 0.120 0.000 1.179 27 L HN 0.772 nan 8.230 nan 0.000 0.429 28 A N 4.633 127.542 122.820 0.147 0.000 3.113 28 A HA 0.485 4.805 4.320 -0.000 0.000 0.307 28 A C 0.688 178.213 177.584 -0.100 0.000 1.025 28 A CA -0.026 52.091 52.037 0.134 0.000 1.012 28 A CB -0.352 18.732 19.000 0.141 0.000 1.085 28 A HN 0.860 nan 8.150 nan 0.000 0.519 29 G N 1.148 109.820 108.800 -0.212 0.000 2.752 29 G HA2 0.205 4.165 3.960 -0.000 0.000 0.226 29 G HA3 0.205 4.165 3.960 -0.000 0.000 0.226 29 G C -2.408 172.253 174.900 -0.398 0.000 1.185 29 G CA -0.358 44.542 45.100 -0.334 0.000 0.854 29 G HN 0.325 nan 8.290 nan 0.000 0.540 30 P HA 0.079 nan 4.420 nan 0.000 0.252 30 P C -0.020 177.151 177.300 -0.214 0.000 1.183 30 P CA -0.128 62.865 63.100 -0.178 0.000 0.973 30 P CB 0.045 31.674 31.700 -0.120 0.000 0.990 31 C N 7.850 127.032 119.300 -0.198 0.000 2.540 31 C HA 0.169 4.629 4.460 -0.000 0.000 0.377 31 C C -1.776 173.166 174.990 -0.079 0.000 1.274 31 C CA -1.294 57.630 59.018 -0.157 0.000 1.718 31 C CB -0.463 27.222 27.740 -0.092 0.000 2.391 31 C HN 0.457 nan 8.230 nan 0.000 0.565 32 P HA 0.063 nan 4.420 nan 0.000 0.269 32 P C 0.147 177.431 177.300 -0.026 0.000 1.263 32 P CA 0.307 63.373 63.100 -0.057 0.000 0.813 32 P CB 0.302 31.955 31.700 -0.078 0.000 0.868 33 V N 4.916 124.814 119.914 -0.027 0.000 2.673 33 V HA -0.011 4.109 4.120 -0.000 0.000 0.303 33 V C 0.713 176.804 176.094 -0.005 0.000 1.046 33 V CA 0.878 63.163 62.300 -0.024 0.000 1.126 33 V CB 0.718 32.501 31.823 -0.065 0.000 0.934 33 V HN 0.338 nan 8.190 nan 0.000 0.487 34 V N 5.238 125.169 119.914 0.029 0.000 3.497 34 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 34 V C 0.366 176.475 176.094 0.026 0.000 1.474 34 V CA 1.014 63.358 62.300 0.073 0.000 1.025 34 V CB 0.371 32.320 31.823 0.210 0.000 0.820 34 V HN 1.055 nan 8.190 nan 0.000 0.437 35 Q N 0.087 119.899 119.800 0.020 0.000 2.633 35 Q HA 0.511 4.851 4.340 -0.000 0.000 0.289 35 Q C -1.590 174.387 176.000 -0.038 0.000 0.940 35 Q CA -0.707 55.085 55.803 -0.019 0.000 0.785 35 Q CB 2.252 31.017 28.738 0.044 0.000 1.467 35 Q HN 0.279 nan 8.270 nan 0.000 0.401 36 R N 0.972 121.433 120.500 -0.065 0.000 2.750 36 R HA 0.593 4.933 4.340 -0.000 0.000 0.281 36 R C -1.032 175.198 176.300 -0.116 0.000 0.972 36 R CA -0.851 55.192 56.100 -0.096 0.000 0.912 36 R CB 2.171 32.407 30.300 -0.106 0.000 1.187 36 R HN 0.445 nan 8.270 nan 0.000 0.464 37 R N 1.088 121.490 120.500 -0.163 0.000 2.337 37 R HA 0.232 4.572 4.340 -0.000 0.000 0.319 37 R C -0.282 175.853 176.300 -0.275 0.000 0.954 37 R CA -0.487 55.449 56.100 -0.274 0.000 0.840 37 R CB 1.866 31.885 30.300 -0.468 0.000 1.164 37 R HN 0.698 nan 8.270 nan 0.000 0.472 38 T N -0.689 113.737 114.554 -0.213 0.000 2.902 38 T HA 0.301 4.651 4.350 -0.000 0.000 0.280 38 T C -1.877 172.735 174.700 -0.147 0.000 0.992 38 T CA -2.033 59.980 62.100 -0.145 0.000 1.015 38 T CB 1.612 70.422 68.868 -0.097 0.000 1.044 38 T HN 0.179 nan 8.240 nan 0.000 0.520 39 P HA 0.047 nan 4.420 nan 0.000 0.234 39 P C 0.631 177.910 177.300 -0.036 0.000 1.167 39 P CA 0.682 63.756 63.100 -0.044 0.000 0.763 39 P CB 0.067 31.758 31.700 -0.015 0.000 0.835 40 E N -0.544 119.627 120.200 -0.048 0.000 2.152 40 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 40 E C 1.729 178.307 176.600 -0.036 0.000 0.934 40 E CA 0.330 56.710 56.400 -0.033 0.000 0.869 40 E CB -0.357 29.325 29.700 -0.030 0.000 0.842 40 E HN 0.075 nan 8.360 nan 0.000 0.472 41 K N 0.694 121.061 120.400 -0.055 0.000 2.062 41 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 41 K C 1.353 177.919 176.600 -0.057 0.000 1.051 41 K CA 1.430 57.687 56.287 -0.051 0.000 0.941 41 K CB 0.175 32.640 32.500 -0.059 0.000 0.719 41 K HN 0.117 nan 8.250 nan 0.000 0.440 42 D N -1.795 118.538 120.400 -0.110 0.000 2.422 42 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 42 D C 1.161 177.435 176.300 -0.044 0.000 1.047 42 D CA 0.979 54.891 54.000 -0.147 0.000 0.885 42 D CB 1.250 41.794 40.800 -0.428 0.000 1.035 42 D HN 0.364 nan 8.370 nan 0.000 0.502 43 G N 1.095 109.873 108.800 -0.038 0.000 2.217 43 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 43 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 43 G C 0.139 175.124 174.900 0.143 0.000 0.990 43 G CA 0.686 45.825 45.100 0.065 0.000 0.627 43 G HN 0.453 nan 8.290 nan 0.000 0.522 44 Y N -0.375 119.930 120.300 0.008 0.000 2.615 44 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 44 Y C -0.148 175.756 175.900 0.007 0.000 1.089 44 Y CA -0.841 57.266 58.100 0.010 0.000 1.049 44 Y CB 0.820 39.288 38.460 0.013 0.000 1.296 44 Y HN 0.432 nan 8.280 nan 0.000 0.470 45 T N 0.440 115.037 114.554 0.071 0.000 2.779 45 T HA 0.949 5.299 4.350 -0.000 0.000 0.280 45 T C -0.242 174.501 174.700 0.072 0.000 0.987 45 T CA 0.102 62.181 62.100 -0.037 0.000 0.966 45 T CB 1.210 70.083 68.868 0.008 0.000 0.933 45 T HN 1.483 nan 8.240 nan 0.000 0.442 46 A N 2.077 124.879 122.820 -0.031 0.000 2.809 46 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 46 A C -1.752 175.790 177.584 -0.071 0.000 1.138 46 A CA -0.809 51.246 52.037 0.030 0.000 0.610 46 A CB 0.797 19.919 19.000 0.203 0.000 1.432 46 A HN 1.024 nan 8.150 nan 0.000 0.597 47 V N 0.786 120.668 119.914 -0.055 0.000 2.737 47 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 47 V C -0.703 175.373 176.094 -0.031 0.000 1.163 47 V CA -0.217 62.011 62.300 -0.119 0.000 0.925 47 V CB 1.728 33.350 31.823 -0.334 0.000 1.037 47 V HN 0.872 nan 8.190 nan 0.000 0.433 48 Q N 4.961 124.766 119.800 0.007 0.000 2.681 48 Q HA 0.364 4.704 4.340 -0.000 0.000 0.222 48 Q C -0.863 175.183 176.000 0.077 0.000 1.258 48 Q CA -0.687 55.159 55.803 0.071 0.000 1.014 48 Q CB 0.436 29.244 28.738 0.117 0.000 1.384 48 Q HN 0.577 nan 8.270 nan 0.000 0.570 49 L N 2.335 123.603 121.223 0.075 0.000 2.416 49 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 49 L C 1.056 177.993 176.870 0.112 0.000 1.161 49 L CA 0.360 55.246 54.840 0.076 0.000 0.845 49 L CB -0.359 41.751 42.059 0.085 0.000 1.119 49 L HN 0.530 nan 8.230 nan 0.000 0.464 50 G N 0.811 109.662 108.800 0.086 0.000 2.557 50 G HA2 0.438 4.398 3.960 -0.000 0.000 0.292 50 G HA3 0.438 4.398 3.960 -0.000 0.000 0.292 50 G C -0.384 174.593 174.900 0.128 0.000 1.237 50 G CA -0.057 45.107 45.100 0.106 0.000 0.978 50 G HN 0.545 nan 8.290 nan 0.000 0.498 51 F N -1.382 118.565 119.950 -0.005 0.000 1.904 51 F HA 0.474 5.001 4.527 0.000 0.000 0.223 51 F C 0.220 176.008 175.800 -0.020 0.000 1.258 51 F CA -0.375 57.623 58.000 -0.003 0.000 1.285 51 F CB -0.423 38.587 39.000 0.017 0.000 1.935 51 F HN 0.242 nan 8.300 nan 0.000 0.174 52 L N 3.676 125.228 121.223 0.550 0.000 2.439 52 L HA 0.284 4.624 4.340 -0.000 0.000 0.269 52 L C -2.220 174.724 176.870 0.124 0.000 1.179 52 L CA -1.458 53.588 54.840 0.343 0.000 0.828 52 L CB -0.000 42.165 42.059 0.177 0.000 1.106 52 L HN 0.068 nan 8.230 nan 0.000 0.467 53 P HA 0.014 nan 4.420 nan 0.000 0.271 53 P C -1.044 176.262 177.300 0.011 0.000 1.233 53 P CA -0.291 62.813 63.100 0.007 0.000 0.764 53 P CB 0.892 32.596 31.700 0.007 0.000 0.825 54 Q N 2.804 122.597 119.800 -0.012 0.000 2.266 54 Q HA 0.257 4.597 4.340 -0.000 0.000 0.261 54 Q C -0.067 175.945 176.000 0.020 0.000 0.985 54 Q CA -0.760 55.053 55.803 0.016 0.000 0.873 54 Q CB 1.201 29.963 28.738 0.039 0.000 1.306 54 Q HN 0.351 nan 8.270 nan 0.000 0.447 55 N N 3.577 122.296 118.700 0.031 0.000 2.434 55 N HA 0.014 4.754 4.740 -0.000 0.000 0.268 55 N C -1.879 173.659 175.510 0.046 0.000 1.256 55 N CA -0.826 52.243 53.050 0.032 0.000 0.914 55 N CB 0.588 39.093 38.487 0.030 0.000 1.088 55 N HN 0.204 nan 8.380 nan 0.000 0.478 56 P HA -0.158 nan 4.420 nan 0.000 0.229 56 P C 0.972 178.305 177.300 0.054 0.000 1.150 56 P CA 1.172 64.307 63.100 0.058 0.000 0.765 56 P CB 0.367 32.094 31.700 0.045 0.000 0.783 57 K N 0.048 120.474 120.400 0.042 0.000 2.005 57 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 57 K C 2.120 178.743 176.600 0.039 0.000 1.044 57 K CA 1.198 57.506 56.287 0.035 0.000 0.942 57 K CB -0.868 31.647 32.500 0.026 0.000 0.727 57 K HN -0.228 nan 8.250 nan 0.000 0.439 58 R N 0.580 121.105 120.500 0.042 0.000 2.316 58 R HA 0.097 4.437 4.340 -0.000 0.000 0.202 58 R C 0.596 176.929 176.300 0.055 0.000 1.029 58 R CA 0.551 56.676 56.100 0.042 0.000 1.018 58 R CB -0.078 30.245 30.300 0.039 0.000 0.888 58 R HN 0.204 nan 8.270 nan 0.000 0.471 59 V N 1.270 121.229 119.914 0.075 0.000 3.499 59 V HA -0.011 4.109 4.120 -0.000 0.000 0.308 59 V C 1.483 177.613 176.094 0.059 0.000 1.319 59 V CA 0.243 62.602 62.300 0.099 0.000 1.194 59 V CB -0.418 31.515 31.823 0.183 0.000 1.072 59 V HN 0.386 nan 8.190 nan 0.000 0.426 60 N N 1.591 120.315 118.700 0.040 0.000 2.493 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 60 N C 1.191 176.707 175.510 0.010 0.000 1.041 60 N CA 0.775 53.839 53.050 0.025 0.000 0.904 60 N CB -0.016 38.483 38.487 0.019 0.000 0.948 60 N HN 0.562 nan 8.380 nan 0.000 0.446 61 R N 0.069 120.570 120.500 0.003 0.000 3.073 61 R HA -0.040 4.300 4.340 -0.000 0.000 0.290 61 R C -1.409 174.871 176.300 -0.034 0.000 1.130 61 R CA -0.637 55.450 56.100 -0.020 0.000 1.186 61 R CB -0.512 29.767 30.300 -0.035 0.000 1.166 61 R HN 0.050 nan 8.270 nan 0.000 0.563 62 P HA 0.000 nan 4.420 nan 0.000 0.242 62 P C 0.671 177.909 177.300 -0.104 0.000 1.197 62 P CA 0.769 63.835 63.100 -0.057 0.000 0.765 62 P CB 0.149 31.819 31.700 -0.052 0.000 0.936 63 L N -0.897 120.236 121.223 -0.149 0.000 2.156 63 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 63 L C 2.338 178.982 176.870 -0.376 0.000 1.095 63 L CA 1.130 55.778 54.840 -0.320 0.000 0.770 63 L CB -0.359 41.515 42.059 -0.308 0.000 0.914 63 L HN -0.099 nan 8.230 nan 0.000 0.439 64 K N 0.890 121.205 120.400 -0.141 0.000 2.044 64 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 64 K C 1.734 178.315 176.600 -0.032 0.000 1.049 64 K CA 1.534 57.807 56.287 -0.023 0.000 0.927 64 K CB -0.876 31.640 32.500 0.027 0.000 0.713 64 K HN 0.267 nan 8.250 nan 0.000 0.443 65 G N -0.830 107.943 108.800 -0.044 0.000 2.807 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.207 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.207 65 G C 1.140 176.038 174.900 -0.003 0.000 1.151 65 G CA 0.438 45.528 45.100 -0.016 0.000 0.800 65 G HN 0.424 nan 8.290 nan 0.000 0.523 66 H N -0.864 118.092 119.070 -0.190 0.000 2.311 66 H HA 0.133 4.689 4.556 -0.000 0.000 0.289 66 H C 2.043 177.350 175.328 -0.035 0.000 1.022 66 H CA -0.067 55.873 56.048 -0.181 0.000 1.416 66 H CB 0.059 29.603 29.762 -0.364 0.000 1.480 66 H HN 0.335 nan 8.280 nan 0.000 0.609 67 F N 1.554 121.573 119.950 0.115 0.000 2.087 67 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 67 F C 2.978 178.774 175.800 -0.008 0.000 1.100 67 F CA 0.722 58.746 58.000 0.040 0.000 1.226 67 F CB -0.285 38.750 39.000 0.058 0.000 0.983 67 F HN 0.241 nan 8.300 nan 0.000 0.479 68 A N 0.029 122.953 122.820 0.172 0.000 1.883 68 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 68 A C 2.053 179.653 177.584 0.027 0.000 1.186 68 A CA 1.430 53.516 52.037 0.082 0.000 0.624 68 A CB -0.684 18.348 19.000 0.054 0.000 0.822 68 A HN 0.189 nan 8.150 nan 0.000 0.444 69 K N -0.153 120.239 120.400 -0.014 0.000 2.664 69 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 69 K C 0.451 177.005 176.600 -0.077 0.000 1.028 69 K CA 0.795 57.047 56.287 -0.059 0.000 1.005 69 K CB -0.378 32.063 32.500 -0.098 0.000 0.815 69 K HN 0.473 nan 8.250 nan 0.000 0.496 70 A N -1.307 121.490 122.820 -0.037 0.000 2.449 70 A HA 0.251 4.571 4.320 -0.000 0.000 0.238 70 A C 0.576 178.161 177.584 0.002 0.000 1.009 70 A CA 0.248 52.264 52.037 -0.035 0.000 1.136 70 A CB 0.055 19.018 19.000 -0.063 0.000 1.152 70 A HN 0.196 nan 8.150 nan 0.000 0.469 71 G N 0.033 108.846 108.800 0.021 0.000 2.393 71 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.299 71 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.299 71 G C -0.027 174.882 174.900 0.015 0.000 0.990 71 G CA 0.620 45.733 45.100 0.022 0.000 1.118 71 G HN 1.209 nan 8.290 nan 0.000 0.513 72 V N 0.365 120.302 119.914 0.038 0.000 2.378 72 V HA 0.414 4.534 4.120 -0.000 0.000 0.288 72 V C 0.546 176.585 176.094 -0.091 0.000 1.016 72 V CA -0.760 61.523 62.300 -0.029 0.000 0.840 72 V CB 1.697 33.497 31.823 -0.040 0.000 0.994 72 V HN 0.677 nan 8.190 nan 0.000 0.431 73 E N 8.959 129.101 120.200 -0.098 0.000 2.820 73 E HA -0.041 4.309 4.350 -0.000 0.000 0.251 73 E C -2.180 174.246 176.600 -0.290 0.000 0.944 73 E CA -0.634 55.693 56.400 -0.121 0.000 0.955 73 E CB 0.358 30.003 29.700 -0.091 0.000 0.904 73 E HN 0.441 nan 8.360 nan 0.000 0.513 74 P HA -0.083 nan 4.420 nan 0.000 0.261 74 P C -0.163 176.811 177.300 -0.542 0.000 1.183 74 P CA 0.081 62.746 63.100 -0.726 0.000 0.761 74 P CB 0.460 32.131 31.700 -0.048 0.000 0.785 75 V N 2.135 121.601 119.914 -0.747 0.000 3.369 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 75 V C 1.683 177.758 176.094 -0.030 0.000 1.069 75 V CA -0.428 61.726 62.300 -0.244 0.000 1.042 75 V CB 0.907 32.644 31.823 -0.143 0.000 1.192 75 V HN 0.349 nan 8.190 nan 0.000 0.447 76 R N -0.268 120.270 120.500 0.063 0.000 2.048 76 R HA 0.424 4.764 4.340 -0.000 0.000 0.221 76 R C 0.283 176.653 176.300 0.117 0.000 1.174 76 R CA 0.874 57.030 56.100 0.093 0.000 0.971 76 R CB -0.062 30.278 30.300 0.066 0.000 0.863 76 R HN 0.796 nan 8.270 nan 0.000 0.439 77 I N 0.679 121.318 120.570 0.116 0.000 2.947 77 I HA 0.382 4.552 4.170 -0.000 0.000 0.314 77 I C -0.750 175.463 176.117 0.160 0.000 1.028 77 I CA -0.994 60.373 61.300 0.111 0.000 1.077 77 I CB 1.744 39.776 38.000 0.053 0.000 1.274 77 I HN 0.046 nan 8.210 nan 0.000 0.485 78 L N 0.096 121.403 121.223 0.140 0.000 2.751 78 L HA 0.713 5.053 4.340 -0.000 0.000 0.261 78 L C -1.228 175.713 176.870 0.118 0.000 0.927 78 L CA -0.759 54.173 54.840 0.153 0.000 0.968 78 L CB 1.539 43.714 42.059 0.192 0.000 1.432 78 L HN 0.561 nan 8.230 nan 0.000 0.439 79 R N 1.312 121.884 120.500 0.120 0.000 2.832 79 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 79 R C -0.761 175.606 176.300 0.112 0.000 0.996 79 R CA -0.555 55.606 56.100 0.102 0.000 0.977 79 R CB 1.883 32.239 30.300 0.093 0.000 1.168 79 R HN 0.668 nan 8.270 nan 0.000 0.482 80 E N 1.505 121.770 120.200 0.107 0.000 2.331 80 E HA 0.242 4.592 4.350 -0.000 0.000 0.272 80 E C -0.349 176.329 176.600 0.130 0.000 1.036 80 E CA -0.134 56.337 56.400 0.118 0.000 0.864 80 E CB 1.141 30.927 29.700 0.144 0.000 1.035 80 E HN 0.342 nan 8.360 nan 0.000 0.408 81 I N 3.436 124.094 120.570 0.146 0.000 2.361 81 I HA 0.185 4.355 4.170 -0.000 0.000 0.282 81 I C 0.179 176.423 176.117 0.212 0.000 1.075 81 I CA -0.751 60.672 61.300 0.204 0.000 1.205 81 I CB 0.471 38.662 38.000 0.319 0.000 1.406 81 I HN 0.322 nan 8.210 nan 0.000 0.481 82 R N 5.046 125.652 120.500 0.176 0.000 2.619 82 R HA -0.108 4.232 4.340 -0.000 0.000 0.268 82 R C 0.213 176.628 176.300 0.192 0.000 0.990 82 R CA 0.900 57.106 56.100 0.176 0.000 1.092 82 R CB 0.008 30.380 30.300 0.120 0.000 0.935 82 R HN 0.586 nan 8.270 nan 0.000 0.415 83 D N 1.629 122.137 120.400 0.180 0.000 2.772 83 D HA -0.285 4.355 4.640 -0.000 0.000 0.233 83 D C -0.995 175.440 176.300 0.226 0.000 1.143 83 D CA 1.856 55.954 54.000 0.163 0.000 0.700 83 D CB -1.280 39.602 40.800 0.136 0.000 1.076 83 D HN 0.453 nan 8.370 nan 0.000 0.430 84 F N 0.246 120.224 119.950 0.047 0.000 2.787 84 F HA 0.307 4.834 4.527 -0.000 0.000 0.340 84 F C -1.410 174.399 175.800 0.014 0.000 1.232 84 F CA -0.963 57.052 58.000 0.026 0.000 1.051 84 F CB 1.217 40.232 39.000 0.024 0.000 1.330 84 F HN -0.198 nan 8.300 nan 0.000 0.522 85 N N 7.944 126.522 118.700 -0.202 0.000 2.479 85 N HA 0.426 5.166 4.740 -0.000 0.000 0.261 85 N C -2.475 172.940 175.510 -0.158 0.000 0.979 85 N CA -1.431 51.429 53.050 -0.318 0.000 0.930 85 N CB 2.145 40.554 38.487 -0.130 0.000 1.172 85 N HN 0.462 nan 8.380 nan 0.000 0.499 86 P HA 0.255 nan 4.420 nan 0.000 0.275 86 P C -0.504 176.796 177.300 0.001 0.000 1.290 86 P CA 0.473 63.593 63.100 0.032 0.000 0.746 86 P CB 0.478 32.196 31.700 0.030 0.000 1.708 87 E N -3.284 116.908 120.200 -0.013 0.000 1.975 87 E HA 0.334 4.684 4.350 -0.000 0.000 0.240 87 E C 0.029 176.618 176.600 -0.018 0.000 1.652 87 E CA -0.336 56.055 56.400 -0.015 0.000 0.996 87 E CB -0.650 29.050 29.700 0.000 0.000 1.487 87 E HN 0.505 nan 8.360 nan 0.000 0.533 88 G N 0.668 109.457 108.800 -0.018 0.000 2.564 88 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.309 88 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.309 88 G C 0.066 174.949 174.900 -0.028 0.000 1.320 88 G CA 1.016 46.104 45.100 -0.020 0.000 0.941 88 G HN 0.607 nan 8.290 nan 0.000 0.543 89 D N -0.374 120.008 120.400 -0.029 0.000 2.500 89 D HA 0.303 4.943 4.640 -0.000 0.000 0.218 89 D C 1.151 177.429 176.300 -0.036 0.000 1.140 89 D CA 1.346 55.325 54.000 -0.034 0.000 0.830 89 D CB 0.644 41.424 40.800 -0.033 0.000 1.055 89 D HN 0.857 nan 8.370 nan 0.000 0.512 90 T N -2.030 112.504 114.554 -0.032 0.000 2.900 90 T HA 0.616 4.966 4.350 -0.000 0.000 0.303 90 T C -0.475 174.215 174.700 -0.018 0.000 1.142 90 T CA -0.745 61.334 62.100 -0.034 0.000 1.007 90 T CB 2.061 70.898 68.868 -0.052 0.000 1.156 90 T HN -0.259 nan 8.240 nan 0.000 0.490 91 V N 2.766 122.676 119.914 -0.007 0.000 2.532 91 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 91 V C 0.748 176.820 176.094 -0.035 0.000 1.041 91 V CA -0.463 61.846 62.300 0.014 0.000 0.926 91 V CB 1.200 33.083 31.823 0.100 0.000 0.992 91 V HN 1.329 nan 8.190 nan 0.000 0.457 92 T N -0.974 113.548 114.554 -0.054 0.000 2.841 92 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 92 T C 1.022 175.684 174.700 -0.064 0.000 1.166 92 T CA 0.006 62.072 62.100 -0.057 0.000 1.007 92 T CB 1.452 70.291 68.868 -0.048 0.000 1.253 92 T HN 0.856 nan 8.240 nan 0.000 0.511 93 V N -0.550 119.357 119.914 -0.011 0.000 2.428 93 V HA -0.227 3.893 4.120 -0.000 0.000 0.255 93 V C 2.133 178.223 176.094 -0.006 0.000 1.080 93 V CA 2.120 64.450 62.300 0.051 0.000 1.083 93 V CB -1.321 30.548 31.823 0.077 0.000 0.665 93 V HN 0.864 nan 8.190 nan 0.000 0.461 94 E N 1.345 121.521 120.200 -0.040 0.000 2.394 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 94 E C 1.949 178.473 176.600 -0.128 0.000 1.029 94 E CA 1.954 58.321 56.400 -0.054 0.000 0.855 94 E CB -0.750 28.922 29.700 -0.047 0.000 0.770 94 E HN 0.928 nan 8.360 nan 0.000 0.527 95 I N -1.989 118.409 120.570 -0.287 0.000 3.001 95 I HA -0.046 4.124 4.170 -0.000 0.000 0.268 95 I C 0.710 176.521 176.117 -0.511 0.000 1.267 95 I CA 0.515 61.522 61.300 -0.488 0.000 1.472 95 I CB -0.335 37.166 38.000 -0.833 0.000 1.089 95 I HN -0.171 nan 8.210 nan 0.000 0.468 96 F N 2.580 122.507 119.950 -0.039 0.000 2.402 96 F HA 0.423 4.950 4.527 0.000 0.000 0.355 96 F C 0.474 176.260 175.800 -0.024 0.000 1.123 96 F CA -0.963 57.016 58.000 -0.035 0.000 1.021 96 F CB 1.278 40.260 39.000 -0.030 0.000 1.160 96 F HN -0.141 nan 8.300 nan 0.000 0.451 97 K N 5.455 125.962 120.400 0.178 0.000 2.172 97 K HA 0.439 4.759 4.320 -0.000 0.000 0.276 97 K C -2.700 173.947 176.600 0.079 0.000 1.013 97 K CA -1.874 54.470 56.287 0.094 0.000 0.913 97 K CB 1.232 33.766 32.500 0.057 0.000 1.055 97 K HN 0.166 nan 8.250 nan 0.000 0.461 98 P HA -0.027 nan 4.420 nan 0.000 0.262 98 P C 0.257 177.567 177.300 0.015 0.000 1.182 98 P CA 0.993 64.107 63.100 0.024 0.000 0.761 98 P CB 0.581 32.293 31.700 0.019 0.000 0.795 99 G N 1.714 110.514 108.800 -0.001 0.000 2.232 99 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 99 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 99 G C 0.102 174.999 174.900 -0.004 0.000 0.996 99 G CA -0.420 44.678 45.100 -0.003 0.000 0.626 99 G HN 0.546 nan 8.290 nan 0.000 0.509 100 E N 1.335 121.538 120.200 0.006 0.000 2.384 100 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 100 E C 0.481 177.053 176.600 -0.046 0.000 1.012 100 E CA -0.096 56.310 56.400 0.010 0.000 0.901 100 E CB 0.454 30.203 29.700 0.082 0.000 0.967 100 E HN 0.350 nan 8.360 nan 0.000 0.435 101 R N 1.635 122.111 120.500 -0.040 0.000 2.368 101 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 101 R C -0.121 176.121 176.300 -0.098 0.000 1.002 101 R CA -0.527 55.531 56.100 -0.069 0.000 0.929 101 R CB 1.081 31.357 30.300 -0.041 0.000 1.073 101 R HN 0.321 nan 8.270 nan 0.000 0.464 102 V N -1.408 118.415 119.914 -0.152 0.000 3.001 102 V HA 0.505 4.625 4.120 -0.000 0.000 0.314 102 V C -0.890 175.138 176.094 -0.110 0.000 1.099 102 V CA -1.131 61.059 62.300 -0.183 0.000 0.989 102 V CB 2.598 34.183 31.823 -0.396 0.000 1.040 102 V HN 0.551 nan 8.190 nan 0.000 0.434 103 D N 2.204 122.561 120.400 -0.072 0.000 2.349 103 D HA 0.532 5.172 4.640 -0.000 0.000 0.232 103 D C -0.421 175.854 176.300 -0.042 0.000 1.071 103 D CA -0.033 53.940 54.000 -0.044 0.000 0.832 103 D CB 1.925 42.715 40.800 -0.016 0.000 1.086 103 D HN 0.538 nan 8.370 nan 0.000 0.504 104 V N 2.427 122.312 119.914 -0.047 0.000 2.439 104 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 104 V C 0.761 176.843 176.094 -0.019 0.000 1.039 104 V CA -0.359 61.921 62.300 -0.033 0.000 0.913 104 V CB 1.606 33.403 31.823 -0.043 0.000 0.983 104 V HN 0.455 nan 8.190 nan 0.000 0.460 105 T N 3.488 118.039 114.554 -0.004 0.000 2.907 105 T HA 0.779 5.129 4.350 -0.000 0.000 0.284 105 T C 0.377 175.069 174.700 -0.013 0.000 1.004 105 T CA 0.010 62.106 62.100 -0.006 0.000 1.063 105 T CB 1.710 70.582 68.868 0.007 0.000 0.992 105 T HN 1.099 nan 8.240 nan 0.000 0.483 106 G N 0.400 109.185 108.800 -0.025 0.000 2.606 106 G HA2 0.580 4.540 3.960 -0.000 0.000 0.300 106 G HA3 0.580 4.540 3.960 -0.000 0.000 0.300 106 G C -1.466 173.406 174.900 -0.045 0.000 1.360 106 G CA -0.720 44.359 45.100 -0.035 0.000 0.783 106 G HN 0.596 nan 8.290 nan 0.000 0.484 107 T N 1.361 115.883 114.554 -0.054 0.000 2.934 107 T HA 0.535 4.885 4.350 -0.000 0.000 0.328 107 T C 0.467 175.118 174.700 -0.082 0.000 1.068 107 T CA -0.215 61.846 62.100 -0.064 0.000 1.018 107 T CB 0.743 69.579 68.868 -0.055 0.000 1.009 107 T HN 1.058 nan 8.240 nan 0.000 0.471 108 S N 3.429 119.063 115.700 -0.111 0.000 2.559 108 S HA 0.112 4.582 4.470 -0.000 0.000 0.282 108 S C 0.319 174.836 174.600 -0.137 0.000 1.336 108 S CA -0.532 57.585 58.200 -0.138 0.000 1.037 108 S CB 0.308 63.383 63.200 -0.208 0.000 0.853 108 S HN 0.553 nan 8.310 nan 0.000 0.523 109 K N 1.130 121.457 120.400 -0.122 0.000 2.414 109 K HA 0.204 4.524 4.320 -0.000 0.000 0.272 109 K C 0.693 177.211 176.600 -0.135 0.000 0.993 109 K CA 0.474 56.701 56.287 -0.100 0.000 0.964 109 K CB 0.170 32.626 32.500 -0.073 0.000 0.925 109 K HN 0.813 nan 8.250 nan 0.000 0.487 110 G N 2.246 110.997 108.800 -0.081 0.000 2.356 110 G HA2 0.106 4.066 3.960 -0.000 0.000 0.312 110 G HA3 0.106 4.066 3.960 -0.000 0.000 0.312 110 G C 0.464 175.354 174.900 -0.016 0.000 1.096 110 G CA -0.617 44.448 45.100 -0.058 0.000 0.950 110 G HN 0.582 nan 8.290 nan 0.000 0.428 111 R N 2.689 123.169 120.500 -0.033 0.000 2.310 111 R HA 0.214 4.554 4.340 -0.000 0.000 0.202 111 R C 1.599 177.979 176.300 0.133 0.000 0.933 111 R CA 0.274 56.413 56.100 0.065 0.000 1.054 111 R CB -0.004 30.388 30.300 0.153 0.000 0.985 111 R HN 0.808 nan 8.270 nan 0.000 0.489 112 G N 2.195 111.106 108.800 0.186 0.000 2.575 112 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 112 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 112 G C -0.371 174.689 174.900 0.267 0.000 1.264 112 G CA -0.148 45.102 45.100 0.251 0.000 0.935 112 G HN 0.355 nan 8.290 nan 0.000 0.568 113 F N 2.549 122.567 119.950 0.113 0.000 2.506 113 F HA 0.475 5.002 4.527 0.000 0.000 0.369 113 F C 1.052 176.875 175.800 0.038 0.000 1.114 113 F CA 0.564 58.613 58.000 0.082 0.000 1.121 113 F CB -0.106 38.920 39.000 0.044 0.000 1.104 113 F HN 0.804 nan 8.300 nan 0.000 0.564 114 A N 5.006 127.860 122.820 0.057 0.000 2.312 114 A HA 0.637 4.957 4.320 -0.000 0.000 0.326 114 A C 0.358 177.921 177.584 -0.034 0.000 1.172 114 A CA -0.189 51.850 52.037 0.003 0.000 0.821 114 A CB 0.509 19.426 19.000 -0.140 0.000 1.166 114 A HN 0.891 nan 8.150 nan 0.000 0.493 115 G N -0.095 108.682 108.800 -0.038 0.000 2.554 115 G HA2 0.322 4.282 3.960 -0.000 0.000 0.238 115 G HA3 0.322 4.282 3.960 -0.000 0.000 0.238 115 G C 0.934 175.744 174.900 -0.149 0.000 1.259 115 G CA 0.188 45.260 45.100 -0.048 0.000 0.843 115 G HN 1.040 nan 8.290 nan 0.000 0.582 116 V N 2.542 122.400 119.914 -0.093 0.000 2.490 116 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 116 V C 2.660 178.660 176.094 -0.156 0.000 1.061 116 V CA 2.424 64.623 62.300 -0.167 0.000 1.064 116 V CB -0.456 31.308 31.823 -0.097 0.000 0.670 116 V HN 0.817 nan 8.190 nan 0.000 0.461 117 M N -0.738 118.846 119.600 -0.028 0.000 2.117 117 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 117 M C 2.211 178.463 176.300 -0.081 0.000 1.065 117 M CA 2.142 57.460 55.300 0.030 0.000 1.114 117 M CB -0.179 32.446 32.600 0.043 0.000 1.361 117 M HN 0.208 nan 8.290 nan 0.000 0.408 118 K N -0.574 119.718 120.400 -0.181 0.000 2.137 118 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 118 K C 2.122 178.373 176.600 -0.582 0.000 1.052 118 K CA 0.762 56.888 56.287 -0.270 0.000 0.961 118 K CB 0.023 32.397 32.500 -0.209 0.000 0.741 118 K HN 0.229 nan 8.250 nan 0.000 0.452 119 R N -0.905 119.116 120.500 -0.799 0.000 2.153 119 R HA -0.073 4.267 4.340 -0.000 0.000 0.218 119 R C 0.383 175.840 176.300 -1.405 0.000 1.072 119 R CA 1.153 56.390 56.100 -1.438 0.000 0.990 119 R CB 0.159 29.631 30.300 -1.381 0.000 0.889 119 R HN 0.254 nan 8.270 nan 0.000 0.452 120 W N -0.497 120.551 121.300 -0.421 0.000 2.518 120 W HA 0.346 5.006 4.660 -0.000 0.000 0.352 120 W C -0.015 176.470 176.519 -0.057 0.000 0.952 120 W CA -0.784 56.386 57.345 -0.292 0.000 1.624 120 W CB 0.521 29.659 29.460 -0.538 0.000 1.135 120 W HN 0.038 nan 8.180 nan 0.000 0.540 121 N N 0.394 119.138 118.700 0.073 0.000 2.714 121 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 121 N C -0.276 175.401 175.510 0.278 0.000 1.117 121 N CA 0.635 53.762 53.050 0.129 0.000 0.719 121 N CB -1.526 37.026 38.487 0.108 0.000 1.081 121 N HN -0.061 nan 8.380 nan 0.000 0.557 122 F N 0.151 120.158 119.950 0.096 0.000 2.626 122 F HA 0.106 4.633 4.527 -0.000 0.000 0.354 122 F C 2.012 177.843 175.800 0.051 0.000 1.168 122 F CA 0.200 58.250 58.000 0.084 0.000 1.368 122 F CB -0.098 38.961 39.000 0.098 0.000 1.092 122 F HN 0.162 nan 8.300 nan 0.000 0.612 123 A N 3.044 125.924 122.820 0.100 0.000 1.877 123 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 123 A C 1.450 179.079 177.584 0.075 0.000 1.186 123 A CA 1.194 53.261 52.037 0.050 0.000 0.620 123 A CB -1.359 17.630 19.000 -0.018 0.000 0.822 123 A HN 1.593 nan 8.150 nan 0.000 0.443 124 G N -2.369 106.481 108.800 0.083 0.000 2.915 124 G HA2 0.239 4.199 3.960 -0.000 0.000 0.337 124 G HA3 0.239 4.199 3.960 -0.000 0.000 0.337 124 G C 0.576 175.529 174.900 0.088 0.000 1.477 124 G CA -0.133 45.032 45.100 0.107 0.000 0.916 124 G HN 1.497 nan 8.290 nan 0.000 0.550 125 G N -0.210 108.663 108.800 0.121 0.000 2.647 125 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 125 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 125 G C -2.193 172.789 174.900 0.137 0.000 1.300 125 G CA -0.069 45.108 45.100 0.127 0.000 0.997 125 G HN 0.687 nan 8.290 nan 0.000 0.533 126 P HA 0.256 nan 4.420 nan 0.000 0.284 126 P C -0.031 177.355 177.300 0.143 0.000 1.343 126 P CA -0.448 62.738 63.100 0.144 0.000 0.826 126 P CB 1.343 33.141 31.700 0.163 0.000 0.956 127 D N 0.313 120.713 120.400 0.000 0.000 2.286 127 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 127 D C 1.373 177.648 176.300 -0.042 0.000 1.012 127 D CA 1.808 55.710 54.000 -0.163 0.000 0.901 127 D CB 0.140 40.875 40.800 -0.108 0.000 0.903 127 D HN 0.324 nan 8.370 nan 0.000 0.451 128 S N -2.133 113.594 115.700 0.046 0.000 3.290 128 S HA 0.037 4.507 4.470 -0.000 0.000 0.176 128 S C 1.682 176.331 174.600 0.081 0.000 0.815 128 S CA -0.228 57.976 58.200 0.007 0.000 1.075 128 S CB -0.299 62.772 63.200 -0.214 0.000 0.879 128 S HN 0.182 nan 8.310 nan 0.000 0.795 129 H N 0.847 119.965 119.070 0.079 0.000 2.362 129 H HA -0.080 4.476 4.556 0.000 0.000 0.294 129 H C 1.704 177.074 175.328 0.071 0.000 1.113 129 H CA 1.452 57.538 56.048 0.064 0.000 1.253 129 H CB -0.877 28.910 29.762 0.042 0.000 1.363 129 H HN 0.523 nan 8.280 nan 0.000 0.494 130 G N 0.306 109.239 108.800 0.222 0.000 3.152 130 G HA2 0.378 4.338 3.960 -0.000 0.000 0.157 130 G HA3 0.378 4.338 3.960 -0.000 0.000 0.157 130 G C 0.401 175.374 174.900 0.121 0.000 1.786 130 G CA 0.290 45.474 45.100 0.140 0.000 1.055 130 G HN 0.509 nan 8.290 nan 0.000 0.528 131 A N -2.242 120.624 122.820 0.077 0.000 2.250 131 A HA 0.540 4.860 4.320 -0.000 0.000 0.283 131 A C 0.711 178.323 177.584 0.048 0.000 1.206 131 A CA 0.157 52.215 52.037 0.035 0.000 0.840 131 A CB 0.377 19.353 19.000 -0.039 0.000 1.220 131 A HN 0.770 nan 8.150 nan 0.000 0.505 132 H N -1.686 117.276 119.070 -0.179 0.000 3.540 132 H HA 0.266 4.822 4.556 0.000 0.000 0.259 132 H C 0.162 175.140 175.328 -0.583 0.000 1.197 132 H CA 0.113 55.943 56.048 -0.364 0.000 1.136 132 H CB 0.402 30.191 29.762 0.046 0.000 1.605 132 H HN 0.694 nan 8.280 nan 0.000 0.657 133 K N 1.246 121.441 120.400 -0.341 0.000 2.373 133 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 133 K C 0.444 176.887 176.600 -0.261 0.000 1.025 133 K CA 0.068 56.195 56.287 -0.267 0.000 1.115 133 K CB 0.785 33.225 32.500 -0.100 0.000 0.858 133 K HN 0.141 nan 8.250 nan 0.000 0.525 134 I N -2.436 117.947 120.570 -0.312 0.000 3.856 134 I HA 0.164 4.334 4.170 -0.000 0.000 0.333 134 I C 1.022 177.189 176.117 0.084 0.000 1.525 134 I CA -0.197 61.041 61.300 -0.103 0.000 1.173 134 I CB -0.501 37.411 38.000 -0.147 0.000 1.175 134 I HN -0.059 nan 8.210 nan 0.000 0.424 135 H N 2.356 121.470 119.070 0.075 0.000 2.390 135 H HA 0.041 4.597 4.556 -0.000 0.000 0.298 135 H C 1.015 176.370 175.328 0.045 0.000 1.106 135 H CA 1.506 57.557 56.048 0.005 0.000 1.297 135 H CB 0.037 29.736 29.762 -0.106 0.000 1.375 135 H HN 0.474 nan 8.280 nan 0.000 0.509 136 R N 0.425 121.030 120.500 0.176 0.000 2.662 136 R HA 0.146 4.486 4.340 -0.000 0.000 0.396 136 R C -0.300 175.992 176.300 -0.014 0.000 1.096 136 R CA -0.160 55.978 56.100 0.064 0.000 1.081 136 R CB 0.758 31.061 30.300 0.005 0.000 1.382 136 R HN 0.294 nan 8.270 nan 0.000 0.580 137 H N 1.099 120.219 119.070 0.083 0.000 2.488 137 H HA 0.136 4.692 4.556 -0.000 0.000 0.347 137 H C -1.388 174.023 175.328 0.139 0.000 1.174 137 H CA -1.695 54.410 56.048 0.095 0.000 1.307 137 H CB 1.807 31.598 29.762 0.047 0.000 1.517 137 H HN -0.070 nan 8.280 nan 0.000 0.554 138 P HA -0.031 nan 4.420 nan 0.000 0.226 138 P C 0.886 178.273 177.300 0.145 0.000 1.153 138 P CA 1.295 64.605 63.100 0.350 0.000 0.777 138 P CB 0.843 32.782 31.700 0.398 0.000 0.794 139 G N 0.279 109.161 108.800 0.137 0.000 2.509 139 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 139 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 139 G C -0.089 174.827 174.900 0.026 0.000 1.169 139 G CA 0.089 45.217 45.100 0.046 0.000 0.953 139 G HN 0.544 nan 8.290 nan 0.000 0.563 140 S N 0.190 115.883 115.700 -0.013 0.000 2.576 140 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 140 S C 1.453 176.042 174.600 -0.019 0.000 1.339 140 S CA 0.479 58.667 58.200 -0.021 0.000 1.039 140 S CB 0.560 63.740 63.200 -0.034 0.000 0.902 140 S HN 1.694 nan 8.310 nan 0.000 0.516 141 I N 1.437 121.986 120.570 -0.035 0.000 4.240 141 I HA 0.543 4.713 4.170 -0.000 0.000 0.331 141 I C 0.429 176.455 176.117 -0.152 0.000 1.381 141 I CA -0.148 61.115 61.300 -0.061 0.000 1.136 141 I CB -0.047 37.934 38.000 -0.031 0.000 1.137 141 I HN 0.694 nan 8.210 nan 0.000 0.411 142 G N 0.771 109.494 108.800 -0.127 0.000 2.578 142 G HA2 0.342 4.302 3.960 -0.000 0.000 0.302 142 G HA3 0.342 4.302 3.960 -0.000 0.000 0.302 142 G C -1.375 173.475 174.900 -0.083 0.000 1.243 142 G CA -0.362 44.637 45.100 -0.168 0.000 0.843 142 G HN 0.260 nan 8.290 nan 0.000 0.486 143 N N -1.528 117.133 118.700 -0.065 0.000 2.085 143 N HA 0.502 5.242 4.740 -0.000 0.000 0.129 143 N C 0.727 176.227 175.510 -0.017 0.000 1.439 143 N CA -0.709 52.331 53.050 -0.018 0.000 1.090 143 N CB 0.693 39.191 38.487 0.019 0.000 1.171 143 N HN 0.199 nan 8.380 nan 0.000 0.332 144 R N 0.573 121.069 120.500 -0.007 0.000 2.876 144 R HA 0.357 4.697 4.340 -0.000 0.000 0.096 144 R C 0.748 177.045 176.300 -0.005 0.000 0.685 144 R CA -0.329 55.767 56.100 -0.008 0.000 0.490 144 R CB -0.577 29.721 30.300 -0.003 0.000 0.464 144 R HN 0.049 nan 8.270 nan 0.000 0.332 145 K N 1.131 121.531 120.400 -0.001 0.000 2.288 145 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 145 K C 0.343 176.947 176.600 0.007 0.000 1.048 145 K CA 1.109 57.397 56.287 0.001 0.000 0.956 145 K CB 0.077 32.578 32.500 0.002 0.000 0.746 145 K HN 0.495 nan 8.250 nan 0.000 0.461 146 T N -1.685 112.876 114.554 0.012 0.000 2.824 146 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 146 T C -1.953 172.768 174.700 0.036 0.000 0.993 146 T CA -1.993 60.121 62.100 0.023 0.000 0.967 146 T CB 2.063 70.944 68.868 0.022 0.000 0.960 146 T HN -0.198 nan 8.240 nan 0.000 0.441 147 P HA 0.121 nan 4.420 nan 0.000 0.217 147 P C 1.065 178.381 177.300 0.025 0.000 1.150 147 P CA 1.442 64.575 63.100 0.054 0.000 0.832 147 P CB -0.445 31.316 31.700 0.101 0.000 0.787 148 G N 0.692 109.496 108.800 0.007 0.000 2.414 148 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.256 148 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.256 148 G C -0.131 174.761 174.900 -0.012 0.000 1.128 148 G CA 0.087 45.183 45.100 -0.007 0.000 0.944 148 G HN 0.780 nan 8.290 nan 0.000 0.500 149 R N -1.767 118.714 120.500 -0.032 0.000 2.774 149 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 149 R C -1.478 174.752 176.300 -0.117 0.000 1.022 149 R CA -0.590 55.486 56.100 -0.040 0.000 0.855 149 R CB 0.560 30.860 30.300 0.001 0.000 1.279 149 R HN 0.466 nan 8.270 nan 0.000 0.485 150 V N 2.637 122.476 119.914 -0.124 0.000 2.539 150 V HA 0.414 4.534 4.120 -0.000 0.000 0.292 150 V C -0.622 175.398 176.094 -0.123 0.000 1.045 150 V CA -0.626 61.531 62.300 -0.238 0.000 0.945 150 V CB 1.039 32.770 31.823 -0.153 0.000 0.993 150 V HN 0.536 nan 8.190 nan 0.000 0.464 151 Y N 2.696 122.991 120.300 -0.009 0.000 2.497 151 Y HA 0.217 4.767 4.550 0.000 0.000 0.334 151 Y C 1.024 176.913 175.900 -0.018 0.000 1.199 151 Y CA -0.988 57.102 58.100 -0.016 0.000 1.425 151 Y CB -0.127 38.319 38.460 -0.025 0.000 1.291 151 Y HN 0.542 nan 8.280 nan 0.000 0.562 152 K N 0.774 121.265 120.400 0.151 0.000 2.258 152 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 152 K C 1.143 177.782 176.600 0.064 0.000 1.007 152 K CA 0.234 56.567 56.287 0.077 0.000 0.941 152 K CB 0.211 32.742 32.500 0.051 0.000 0.966 152 K HN 0.919 nan 8.250 nan 0.000 0.480 153 G N 0.803 109.620 108.800 0.029 0.000 2.205 153 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 153 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 153 G C 0.179 175.048 174.900 -0.052 0.000 0.980 153 G CA 0.559 45.655 45.100 -0.008 0.000 0.632 153 G HN 0.617 nan 8.290 nan 0.000 0.533 154 K N 1.760 122.158 120.400 -0.003 0.000 2.530 154 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 154 K C 0.746 177.260 176.600 -0.144 0.000 1.004 154 K CA 0.438 56.705 56.287 -0.035 0.000 1.071 154 K CB 0.248 32.739 32.500 -0.016 0.000 0.876 154 K HN 0.357 nan 8.250 nan 0.000 0.487 155 K N 5.650 125.859 120.400 -0.319 0.000 2.383 155 K HA 0.123 4.443 4.320 -0.000 0.000 0.286 155 K C -0.075 176.385 176.600 -0.233 0.000 1.051 155 K CA 0.345 56.242 56.287 -0.649 0.000 0.974 155 K CB 0.511 32.048 32.500 -1.605 0.000 0.968 155 K HN 0.516 nan 8.250 nan 0.000 0.475 156 M N 1.106 120.713 119.600 0.012 0.000 2.664 156 M HA 0.425 4.905 4.480 -0.000 0.000 0.279 156 M C -0.521 175.845 176.300 0.111 0.000 1.275 156 M CA -1.085 54.255 55.300 0.067 0.000 0.829 156 M CB 2.012 34.649 32.600 0.061 0.000 1.727 156 M HN 0.611 nan 8.290 nan 0.000 0.459 157 A N 0.477 123.327 122.820 0.050 0.000 2.313 157 A HA 0.884 5.204 4.320 -0.000 0.000 0.261 157 A C 0.332 177.773 177.584 -0.238 0.000 1.090 157 A CA 0.432 52.449 52.037 -0.035 0.000 0.807 157 A CB 0.350 19.404 19.000 0.090 0.000 1.055 157 A HN 1.161 nan 8.150 nan 0.000 0.492 158 G N -0.874 107.600 108.800 -0.543 0.000 2.321 158 G HA2 0.303 4.263 3.960 -0.000 0.000 0.339 158 G HA3 0.303 4.263 3.960 -0.000 0.000 0.339 158 G C -0.430 174.124 174.900 -0.577 0.000 1.518 158 G CA -0.281 44.104 45.100 -1.192 0.000 0.994 158 G HN 1.589 nan 8.290 nan 0.000 0.668 159 H N 0.005 118.724 119.070 -0.585 0.000 3.050 159 H HA -0.034 4.522 4.556 -0.000 0.000 0.241 159 H C -0.709 174.562 175.328 -0.094 0.000 0.757 159 H CA 1.822 57.753 56.048 -0.196 0.000 1.477 159 H CB -0.047 29.648 29.762 -0.112 0.000 1.313 159 H HN 1.074 nan 8.280 nan 0.000 0.480 160 Y N 5.164 125.208 120.300 -0.428 0.000 2.504 160 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 160 Y C -0.293 175.379 175.900 -0.380 0.000 1.023 160 Y CA 0.383 58.202 58.100 -0.468 0.000 1.020 160 Y CB 1.298 39.505 38.460 -0.422 0.000 1.282 160 Y HN 1.060 nan 8.280 nan 0.000 0.454 161 G N 2.398 110.548 108.800 -1.083 0.000 2.710 161 G HA2 0.402 4.362 3.960 -0.000 0.000 0.668 161 G HA3 0.402 4.362 3.960 -0.000 0.000 0.668 161 G C 0.045 174.670 174.900 -0.459 0.000 1.320 161 G CA 0.117 44.700 45.100 -0.860 0.000 0.860 161 G HN 2.420 nan 8.290 nan 0.000 0.538 162 A N -0.581 122.070 122.820 -0.282 0.000 2.578 162 A HA 0.247 4.567 4.320 -0.000 0.000 0.298 162 A C 0.495 178.001 177.584 -0.129 0.000 1.472 162 A CA 3.082 55.038 52.037 -0.134 0.000 0.734 162 A CB -1.902 17.094 19.000 -0.007 0.000 1.091 162 A HN 2.241 nan 8.150 nan 0.000 0.426 163 E N -1.178 118.926 120.200 -0.159 0.000 2.446 163 E HA 0.633 4.983 4.350 -0.000 0.000 0.276 163 E C -0.089 176.454 176.600 -0.095 0.000 0.969 163 E CA -1.364 54.962 56.400 -0.123 0.000 0.800 163 E CB 0.904 30.507 29.700 -0.162 0.000 1.341 163 E HN 0.482 nan 8.360 nan 0.000 0.460 164 R N 1.344 121.805 120.500 -0.065 0.000 2.402 164 R HA 0.179 4.519 4.340 -0.000 0.000 0.331 164 R C -1.231 175.039 176.300 -0.049 0.000 1.040 164 R CA -0.013 56.059 56.100 -0.047 0.000 0.980 164 R CB 0.112 30.395 30.300 -0.030 0.000 0.967 164 R HN 0.347 nan 8.270 nan 0.000 0.440 165 V N 4.965 124.848 119.914 -0.052 0.000 2.378 165 V HA 0.229 4.349 4.120 -0.000 0.000 0.288 165 V C -0.277 175.797 176.094 -0.033 0.000 1.016 165 V CA -0.620 61.651 62.300 -0.048 0.000 0.840 165 V CB 2.005 33.789 31.823 -0.066 0.000 0.994 165 V HN 0.780 nan 8.190 nan 0.000 0.431 166 T N 4.349 118.889 114.554 -0.023 0.000 2.767 166 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 166 T C -0.330 174.359 174.700 -0.018 0.000 0.973 166 T CA -0.311 61.779 62.100 -0.017 0.000 0.996 166 T CB 1.679 70.542 68.868 -0.009 0.000 0.927 166 T HN 0.470 nan 8.240 nan 0.000 0.456 167 V N 6.298 126.199 119.914 -0.023 0.000 2.328 167 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 167 V C -0.125 175.954 176.094 -0.025 0.000 1.021 167 V CA -0.874 61.412 62.300 -0.024 0.000 0.838 167 V CB 0.461 32.267 31.823 -0.029 0.000 0.999 167 V HN 0.863 nan 8.190 nan 0.000 0.447 168 M N 5.395 124.983 119.600 -0.019 0.000 2.242 168 M HA 0.294 4.774 4.480 -0.000 0.000 0.344 168 M C 0.848 177.131 176.300 -0.027 0.000 1.140 168 M CA 0.340 55.628 55.300 -0.020 0.000 1.160 168 M CB 0.260 32.853 32.600 -0.012 0.000 1.491 168 M HN 0.918 nan 8.290 nan 0.000 0.459 169 N N 1.373 120.052 118.700 -0.035 0.000 2.814 169 N HA -0.120 4.620 4.740 -0.000 0.000 0.247 169 N C -1.474 174.007 175.510 -0.048 0.000 1.089 169 N CA -0.272 52.755 53.050 -0.038 0.000 0.682 169 N CB -0.403 38.070 38.487 -0.024 0.000 0.970 169 N HN 0.493 nan 8.380 nan 0.000 0.554 170 L N 0.658 121.841 121.223 -0.066 0.000 2.399 170 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 170 L C 0.907 177.727 176.870 -0.083 0.000 1.089 170 L CA -0.631 54.168 54.840 -0.069 0.000 0.802 170 L CB 1.091 43.105 42.059 -0.074 0.000 1.180 170 L HN 0.300 nan 8.230 nan 0.000 0.454 171 E N 0.837 120.995 120.200 -0.070 0.000 2.200 171 E HA 0.355 4.705 4.350 -0.000 0.000 0.283 171 E C -1.101 175.448 176.600 -0.085 0.000 1.015 171 E CA -0.767 55.592 56.400 -0.069 0.000 0.819 171 E CB 1.709 31.382 29.700 -0.045 0.000 1.081 171 E HN 0.303 nan 8.360 nan 0.000 0.397 172 V N 4.997 124.848 119.914 -0.105 0.000 2.479 172 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 172 V C 0.511 176.573 176.094 -0.053 0.000 1.031 172 V CA -0.236 62.001 62.300 -0.104 0.000 1.038 172 V CB 0.425 32.175 31.823 -0.120 0.000 0.981 172 V HN 0.581 nan 8.190 nan 0.000 0.478 173 V N 2.803 122.691 119.914 -0.044 0.000 3.406 173 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 173 V C 0.361 176.449 176.094 -0.010 0.000 1.136 173 V CA -1.100 61.185 62.300 -0.023 0.000 1.011 173 V CB 1.014 32.822 31.823 -0.025 0.000 1.221 173 V HN 0.802 nan 8.190 nan 0.000 0.454 174 D N 1.056 121.455 120.400 -0.001 0.000 2.982 174 D HA -0.046 4.594 4.640 -0.000 0.000 0.222 174 D C -0.311 175.997 176.300 0.013 0.000 1.124 174 D CA 0.696 54.701 54.000 0.010 0.000 0.810 174 D CB 0.340 41.147 40.800 0.011 0.000 1.152 174 D HN 0.628 nan 8.370 nan 0.000 0.538 175 V N 5.413 125.343 119.914 0.026 0.000 2.432 175 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 175 V C -0.074 176.040 176.094 0.033 0.000 1.046 175 V CA -0.797 61.526 62.300 0.039 0.000 0.945 175 V CB 0.855 32.722 31.823 0.073 0.000 0.992 175 V HN 0.340 nan 8.190 nan 0.000 0.471 176 I N 11.158 131.745 120.570 0.028 0.000 2.243 176 I HA 0.345 4.515 4.170 -0.000 0.000 0.297 176 I C -1.019 175.111 176.117 0.021 0.000 1.161 176 I CA -2.517 58.796 61.300 0.022 0.000 1.298 176 I CB 0.843 38.853 38.000 0.018 0.000 1.475 176 I HN 0.547 nan 8.210 nan 0.000 0.561 177 P HA -0.187 nan 4.420 nan 0.000 0.218 177 P C 1.319 178.623 177.300 0.007 0.000 1.148 177 P CA 1.088 64.196 63.100 0.013 0.000 0.822 177 P CB 0.771 32.477 31.700 0.010 0.000 0.784 178 E N 0.922 121.127 120.200 0.008 0.000 2.002 178 E HA -0.211 4.139 4.350 -0.000 0.000 0.205 178 E C 1.846 178.449 176.600 0.005 0.000 1.020 178 E CA 1.563 57.967 56.400 0.005 0.000 0.856 178 E CB -0.890 28.814 29.700 0.007 0.000 0.788 178 E HN 0.046 nan 8.360 nan 0.000 0.477 179 E N -0.168 120.038 120.200 0.009 0.000 2.494 179 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 179 E C -0.485 176.124 176.600 0.015 0.000 1.074 179 E CA 0.196 56.603 56.400 0.011 0.000 0.867 179 E CB -0.060 29.648 29.700 0.013 0.000 0.924 179 E HN 0.272 nan 8.360 nan 0.000 0.502 180 N N -0.238 118.470 118.700 0.013 0.000 2.829 180 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 180 N C -1.102 174.429 175.510 0.034 0.000 1.090 180 N CA 0.378 53.438 53.050 0.016 0.000 0.781 180 N CB -1.008 37.481 38.487 0.003 0.000 1.124 180 N HN 0.109 nan 8.380 nan 0.000 0.559 181 L N 0.675 121.918 121.223 0.034 0.000 2.421 181 L HA 0.561 4.901 4.340 -0.000 0.000 0.263 181 L C 0.433 177.329 176.870 0.043 0.000 1.122 181 L CA -0.330 54.532 54.840 0.038 0.000 0.804 181 L CB 0.741 42.815 42.059 0.026 0.000 1.150 181 L HN 0.155 nan 8.230 nan 0.000 0.457 182 L N 2.926 124.172 121.223 0.039 0.000 2.446 182 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 182 L C -1.145 175.722 176.870 -0.004 0.000 0.975 182 L CA -0.434 54.425 54.840 0.030 0.000 0.848 182 L CB 1.286 43.374 42.059 0.049 0.000 1.225 182 L HN 0.271 nan 8.230 nan 0.000 0.410 183 L N 5.547 126.762 121.223 -0.015 0.000 2.312 183 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 183 L C -0.037 176.801 176.870 -0.053 0.000 1.070 183 L CA -0.106 54.716 54.840 -0.030 0.000 0.805 183 L CB 1.722 43.767 42.059 -0.023 0.000 1.174 183 L HN 0.488 nan 8.230 nan 0.000 0.434 184 V N 0.471 120.351 119.914 -0.057 0.000 3.165 184 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 184 V C 0.466 176.524 176.094 -0.061 0.000 1.267 184 V CA -1.153 61.104 62.300 -0.071 0.000 1.067 184 V CB 1.583 33.355 31.823 -0.085 0.000 1.082 184 V HN 0.398 nan 8.190 nan 0.000 0.451 185 K N 1.075 121.438 120.400 -0.062 0.000 2.665 185 K HA 0.192 4.512 4.320 -0.000 0.000 0.196 185 K C 1.449 178.020 176.600 -0.048 0.000 1.021 185 K CA 0.877 57.133 56.287 -0.053 0.000 1.066 185 K CB -0.761 31.709 32.500 -0.049 0.000 0.849 185 K HN 1.319 nan 8.250 nan 0.000 0.500 186 G N 0.542 109.313 108.800 -0.049 0.000 2.550 186 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.233 186 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.233 186 G C 0.589 175.465 174.900 -0.040 0.000 1.170 186 G CA 0.158 45.231 45.100 -0.044 0.000 0.693 186 G HN 0.507 nan 8.290 nan 0.000 0.512 187 A N 0.547 123.344 122.820 -0.039 0.000 3.046 187 A HA 0.596 4.916 4.320 -0.000 0.000 0.259 187 A C 0.333 177.895 177.584 -0.037 0.000 1.843 187 A CA 0.992 53.009 52.037 -0.035 0.000 1.451 187 A CB -0.268 18.714 19.000 -0.031 0.000 1.025 187 A HN 1.708 nan 8.150 nan 0.000 0.625 188 V N 2.337 122.228 119.914 -0.038 0.000 2.531 188 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 188 V C -2.623 173.448 176.094 -0.039 0.000 1.034 188 V CA -2.208 60.068 62.300 -0.038 0.000 0.865 188 V CB 2.091 33.891 31.823 -0.039 0.000 0.995 188 V HN 0.492 nan 8.190 nan 0.000 0.424 189 P HA 0.354 nan 4.420 nan 0.000 0.271 189 P C 0.325 177.595 177.300 -0.050 0.000 1.233 189 P CA 1.752 64.822 63.100 -0.050 0.000 0.795 189 P CB 0.200 31.869 31.700 -0.051 0.000 0.936 190 G N 0.151 108.916 108.800 -0.058 0.000 2.880 190 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.617 190 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.617 190 G C -2.764 172.107 174.900 -0.047 0.000 1.493 190 G CA -0.669 44.397 45.100 -0.056 0.000 0.916 190 G HN 0.538 nan 8.290 nan 0.000 0.553 191 P HA 0.245 nan 4.420 nan 0.000 0.279 191 P C 0.038 177.316 177.300 -0.036 0.000 1.276 191 P CA -0.742 62.336 63.100 -0.037 0.000 0.801 191 P CB 0.649 32.328 31.700 -0.035 0.000 1.127 192 N N -1.013 117.670 118.700 -0.030 0.000 2.479 192 N HA 0.308 5.048 4.740 -0.000 0.000 0.257 192 N C 1.060 176.551 175.510 -0.031 0.000 1.232 192 N CA 0.580 53.614 53.050 -0.027 0.000 0.920 192 N CB -0.225 38.250 38.487 -0.021 0.000 1.105 192 N HN 0.775 nan 8.380 nan 0.000 0.444 193 G N 0.252 109.031 108.800 -0.034 0.000 2.143 193 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.249 193 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.249 193 G C 0.325 175.185 174.900 -0.066 0.000 0.981 193 G CA -0.074 44.999 45.100 -0.045 0.000 0.665 193 G HN 0.845 nan 8.290 nan 0.000 0.528 194 G N -0.609 108.151 108.800 -0.067 0.000 2.400 194 G HA2 0.671 4.631 3.960 -0.000 0.000 0.301 194 G HA3 0.671 4.631 3.960 -0.000 0.000 0.301 194 G C 0.244 175.078 174.900 -0.110 0.000 1.154 194 G CA -0.257 44.795 45.100 -0.080 0.000 0.852 194 G HN 1.094 nan 8.290 nan 0.000 0.511 195 L N 2.177 123.318 121.223 -0.136 0.000 2.456 195 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 195 L C 0.129 176.947 176.870 -0.087 0.000 1.189 195 L CA -0.333 54.405 54.840 -0.169 0.000 0.846 195 L CB 0.870 42.820 42.059 -0.182 0.000 1.111 195 L HN 0.476 nan 8.230 nan 0.000 0.475 196 V N 3.439 123.320 119.914 -0.055 0.000 3.188 196 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 196 V C -0.740 175.379 176.094 0.042 0.000 1.232 196 V CA -0.822 61.474 62.300 -0.008 0.000 1.043 196 V CB 1.771 33.591 31.823 -0.005 0.000 1.068 196 V HN 0.887 nan 8.190 nan 0.000 0.439 197 I N 0.774 121.374 120.570 0.050 0.000 2.534 197 I HA 0.874 5.044 4.170 -0.000 0.000 0.288 197 I C -1.191 174.974 176.117 0.080 0.000 1.077 197 I CA -0.897 60.458 61.300 0.092 0.000 1.051 197 I CB 2.126 40.189 38.000 0.106 0.000 1.234 197 I HN 0.506 nan 8.210 nan 0.000 0.425 198 V N 6.326 126.307 119.914 0.112 0.000 2.532 198 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 198 V C 0.224 176.414 176.094 0.160 0.000 1.041 198 V CA -0.509 61.831 62.300 0.066 0.000 0.926 198 V CB 1.420 33.251 31.823 0.014 0.000 0.992 198 V HN 0.901 nan 8.190 nan 0.000 0.457 199 R N 1.577 122.129 120.500 0.088 0.000 2.766 199 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 199 R C -1.109 175.253 176.300 0.103 0.000 1.035 199 R CA -1.026 55.172 56.100 0.164 0.000 0.911 199 R CB 1.865 32.226 30.300 0.100 0.000 1.243 199 R HN 0.730 nan 8.270 nan 0.000 0.460 200 E N 0.934 121.212 120.200 0.131 0.000 2.354 200 E HA 0.122 4.472 4.350 -0.000 0.000 0.269 200 E C -0.323 176.297 176.600 0.034 0.000 1.036 200 E CA 0.015 56.466 56.400 0.086 0.000 0.876 200 E CB 0.981 30.724 29.700 0.071 0.000 1.009 200 E HN 0.362 nan 8.360 nan 0.000 0.416 201 T N 3.071 117.632 114.554 0.012 0.000 3.092 201 T HA 0.161 4.511 4.350 -0.000 0.000 0.374 201 T C -0.212 174.493 174.700 0.009 0.000 1.190 201 T CA -0.246 61.855 62.100 0.002 0.000 1.021 201 T CB 0.180 69.042 68.868 -0.010 0.000 1.556 201 T HN 0.232 nan 8.240 nan 0.000 0.540 202 K N 0.779 121.182 120.400 0.005 0.000 2.687 202 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 202 K C 0.225 176.827 176.600 0.004 0.000 1.049 202 K CA -0.323 55.968 56.287 0.007 0.000 1.030 202 K CB 1.096 33.602 32.500 0.009 0.000 1.261 202 K HN 0.366 nan 8.250 nan 0.000 0.565 203 K N 0.593 120.995 120.400 0.003 0.000 2.202 203 K HA 0.394 4.714 4.320 -0.000 0.000 0.201 203 K C 0.133 176.736 176.600 0.004 0.000 1.051 203 K CA 0.875 57.164 56.287 0.002 0.000 0.977 203 K CB 0.598 33.098 32.500 0.000 0.000 0.792 203 K HN 0.299 nan 8.250 nan 0.000 0.469 204 A N 0.000 122.824 122.820 0.006 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.004 19.000 0.006 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486