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 3hzg_1_C DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PKTATNAGYL RHIIDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG MEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFADQPNAI LRRKQARQAA RAVLPNATET RIVVTGNYRA WRHFIAMRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATSPL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.053 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 3 E N 1.289 121.463 120.200 -0.043 0.000 2.343 3 E HA 0.495 4.852 4.350 0.010 0.000 0.269 3 E C 0.351 176.920 176.600 -0.051 0.000 1.047 3 E CA -0.099 56.275 56.400 -0.042 0.000 0.874 3 E CB 1.209 30.892 29.700 -0.029 0.000 1.033 3 E HN 0.735 nan 8.360 nan 0.000 0.409 4 T N -1.478 113.044 114.554 -0.053 0.000 2.943 4 T HA 0.661 5.017 4.350 0.010 0.000 0.284 4 T C -0.303 174.371 174.700 -0.044 0.000 1.015 4 T CA -1.055 61.012 62.100 -0.055 0.000 1.042 4 T CB 1.622 70.453 68.868 -0.062 0.000 1.055 4 T HN 0.443 nan 8.240 nan 0.000 0.500 5 A N 3.058 125.851 122.820 -0.046 0.000 2.319 5 A HA 0.747 5.073 4.320 0.010 0.000 0.310 5 A C -2.640 174.916 177.584 -0.046 0.000 1.152 5 A CA -1.823 50.187 52.037 -0.044 0.000 0.783 5 A CB 0.694 19.664 19.000 -0.049 0.000 1.184 5 A HN 0.746 nan 8.150 nan 0.000 0.474 6 P HA 0.327 nan 4.420 nan 0.000 0.282 6 P C -0.314 176.954 177.300 -0.054 0.000 1.249 6 P CA -0.511 62.563 63.100 -0.043 0.000 0.806 6 P CB 0.993 32.672 31.700 -0.036 0.000 0.984 7 L N 3.092 124.281 121.223 -0.057 0.000 2.540 7 L HA 0.166 4.513 4.340 0.010 0.000 0.276 7 L C 0.369 177.195 176.870 -0.074 0.000 1.212 7 L CA 0.774 55.572 54.840 -0.070 0.000 0.893 7 L CB -0.440 41.578 42.059 -0.068 0.000 1.138 7 L HN 0.493 nan 8.230 nan 0.000 0.491 8 R N 3.722 124.168 120.500 -0.090 0.000 2.533 8 R HA 0.667 5.013 4.340 0.010 0.000 0.288 8 R C -2.080 174.158 176.300 -0.104 0.000 1.039 8 R CA -0.653 55.397 56.100 -0.083 0.000 0.909 8 R CB 1.578 31.843 30.300 -0.059 0.000 1.195 8 R HN 0.488 nan 8.270 nan 0.000 0.438 9 V N 5.011 124.860 119.914 -0.108 0.000 2.357 9 V HA 0.395 4.522 4.120 0.010 0.000 0.284 9 V C -0.545 175.537 176.094 -0.020 0.000 1.018 9 V CA -0.564 61.649 62.300 -0.145 0.000 0.841 9 V CB 1.525 33.148 31.823 -0.333 0.000 0.991 9 V HN 0.768 nan 8.190 nan 0.000 0.437 10 Q N 3.835 123.716 119.800 0.135 0.000 2.325 10 Q HA 0.522 4.868 4.340 0.010 0.000 0.270 10 Q C -0.755 175.473 176.000 0.380 0.000 1.020 10 Q CA -0.635 55.301 55.803 0.222 0.000 0.785 10 Q CB 3.038 31.892 28.738 0.194 0.000 1.259 10 Q HN 0.689 nan 8.270 nan 0.000 0.452 11 L N 5.267 126.679 121.223 0.315 0.000 2.433 11 L HA 0.173 4.519 4.340 0.010 0.000 0.275 11 L C 0.554 177.434 176.870 0.016 0.000 1.128 11 L CA 0.284 55.168 54.840 0.073 0.000 0.875 11 L CB 0.284 42.333 42.059 -0.017 0.000 1.171 11 L HN 0.803 nan 8.230 nan 0.000 0.463 12 I N 2.251 122.808 120.570 -0.023 0.000 4.082 12 I HA 0.596 4.772 4.170 0.010 0.000 0.337 12 I C 0.178 176.276 176.117 -0.032 0.000 1.352 12 I CA -0.137 61.163 61.300 0.000 0.000 1.097 12 I CB 0.510 38.534 38.000 0.040 0.000 1.048 12 I HN 0.529 nan 8.210 nan 0.000 0.393 13 A N 1.788 124.561 122.820 -0.079 0.000 2.582 13 A HA 0.721 5.047 4.320 0.010 0.000 0.297 13 A C -0.992 176.550 177.584 -0.071 0.000 1.059 13 A CA -0.665 51.340 52.037 -0.052 0.000 0.705 13 A CB 1.308 20.294 19.000 -0.023 0.000 1.279 13 A HN 0.385 nan 8.150 nan 0.000 0.404 14 K N -0.207 120.178 120.400 -0.025 0.000 2.507 14 K HA 0.779 5.105 4.320 0.010 0.000 0.284 14 K C -0.867 175.749 176.600 0.026 0.000 1.038 14 K CA -0.818 55.469 56.287 -0.000 0.000 0.903 14 K CB 1.084 33.590 32.500 0.009 0.000 1.531 14 K HN 0.381 nan 8.250 nan 0.000 0.430 15 T N 1.127 115.707 114.554 0.044 0.000 2.869 15 T HA 0.124 4.481 4.350 0.010 0.000 0.295 15 T C -1.059 173.692 174.700 0.086 0.000 0.987 15 T CA 0.118 62.250 62.100 0.053 0.000 1.109 15 T CB 0.669 69.558 68.868 0.035 0.000 0.932 15 T HN 0.535 nan 8.240 nan 0.000 0.518 16 D N 1.983 122.434 120.400 0.084 0.000 2.349 16 D HA 0.316 4.963 4.640 0.010 0.000 0.232 16 D C -1.233 175.153 176.300 0.143 0.000 1.071 16 D CA -0.703 53.354 54.000 0.094 0.000 0.832 16 D CB 0.362 41.188 40.800 0.044 0.000 1.086 16 D HN 0.251 nan 8.370 nan 0.000 0.504 17 F N 4.977 124.931 119.950 0.008 0.000 2.415 17 F HA 0.447 4.980 4.527 0.010 0.000 0.348 17 F C -1.224 174.560 175.800 -0.026 0.000 1.119 17 F CA -1.127 56.869 58.000 -0.006 0.000 1.069 17 F CB 0.749 39.768 39.000 0.031 0.000 1.124 17 F HN 0.299 nan 8.300 nan 0.000 0.472 18 L N 7.538 128.342 121.223 -0.698 0.000 2.356 18 L HA 0.517 4.864 4.340 0.010 0.000 0.264 18 L C 0.353 176.632 176.870 -0.986 0.000 1.029 18 L CA -1.075 53.342 54.840 -0.704 0.000 0.897 18 L CB 0.689 42.551 42.059 -0.328 0.000 1.256 18 L HN 0.820 nan 8.230 nan 0.000 0.444 19 A N 4.555 126.596 122.820 -1.299 0.000 2.584 19 A HA 0.269 4.595 4.320 0.010 0.000 0.239 19 A C -1.981 175.377 177.584 -0.378 0.000 1.043 19 A CA -0.495 51.095 52.037 -0.745 0.000 0.756 19 A CB -0.636 18.206 19.000 -0.264 0.000 0.963 19 A HN 0.448 nan 8.150 nan 0.000 0.511 20 P HA 0.254 nan 4.420 nan 0.000 0.276 20 P C -2.341 174.903 177.300 -0.092 0.000 1.235 20 P CA -1.413 61.587 63.100 -0.166 0.000 0.772 20 P CB 0.601 32.227 31.700 -0.122 0.000 0.871 21 P HA -0.031 nan 4.420 nan 0.000 0.235 21 P C 0.548 177.815 177.300 -0.055 0.000 1.177 21 P CA 0.969 64.028 63.100 -0.069 0.000 0.785 21 P CB -0.019 31.637 31.700 -0.072 0.000 0.885 22 D N -0.449 119.916 120.400 -0.059 0.000 2.352 22 D HA 0.025 4.671 4.640 0.010 0.000 0.236 22 D C -0.156 176.078 176.300 -0.111 0.000 1.148 22 D CA -0.314 53.648 54.000 -0.063 0.000 0.844 22 D CB -0.599 40.172 40.800 -0.048 0.000 0.933 22 D HN -0.039 nan 8.370 nan 0.000 0.507 23 V N 2.105 121.935 119.914 -0.139 0.000 2.409 23 V HA 0.285 4.411 4.120 0.010 0.000 0.291 23 V C -2.109 173.881 176.094 -0.175 0.000 1.020 23 V CA -1.655 60.444 62.300 -0.334 0.000 0.848 23 V CB 2.124 33.652 31.823 -0.492 0.000 0.990 23 V HN 0.029 nan 8.190 nan 0.000 0.430 24 P HA 0.106 nan 4.420 nan 0.000 0.241 24 P C -0.941 176.487 177.300 0.214 0.000 1.760 24 P CA 0.229 63.348 63.100 0.032 0.000 1.081 24 P CB -0.312 31.424 31.700 0.060 0.000 1.975 25 W N 2.669 123.963 121.300 -0.010 0.000 3.479 25 W HA 0.484 5.151 4.660 0.010 0.000 0.304 25 W C -1.366 175.210 176.519 0.095 0.000 1.243 25 W CA 0.008 57.416 57.345 0.105 0.000 1.202 25 W CB 1.662 31.253 29.460 0.218 0.000 1.346 25 W HN 0.169 nan 8.180 nan 0.000 0.539 26 T N 1.203 115.159 114.554 -0.996 0.000 2.762 26 T HA 0.824 5.180 4.350 0.010 0.000 0.301 26 T C -1.115 172.879 174.700 -1.176 0.000 1.299 26 T CA -0.552 60.893 62.100 -1.091 0.000 1.005 26 T CB 1.895 70.500 68.868 -0.439 0.000 1.377 26 T HN 0.669 nan 8.240 nan 0.000 0.504 27 T N -0.102 114.017 114.554 -0.725 0.000 2.769 27 T HA 0.428 4.785 4.350 0.010 0.000 0.306 27 T C -1.521 173.097 174.700 -0.137 0.000 1.400 27 T CA -0.430 61.479 62.100 -0.318 0.000 1.007 27 T CB 1.499 70.298 68.868 -0.115 0.000 1.392 27 T HN 0.872 nan 8.240 nan 0.000 0.500 28 D N 1.488 121.867 120.400 -0.035 0.000 2.994 28 D HA 0.527 5.174 4.640 0.010 0.000 0.240 28 D C 0.045 176.366 176.300 0.035 0.000 1.195 28 D CA -0.324 53.675 54.000 -0.003 0.000 0.957 28 D CB -0.359 40.449 40.800 0.013 0.000 1.105 28 D HN 0.787 nan 8.370 nan 0.000 0.477 29 A N 0.851 123.698 122.820 0.044 0.000 2.522 29 A HA 0.543 4.869 4.320 0.010 0.000 0.291 29 A C -1.802 175.856 177.584 0.123 0.000 1.039 29 A CA -0.816 51.274 52.037 0.089 0.000 0.643 29 A CB 1.139 20.210 19.000 0.119 0.000 1.310 29 A HN 0.332 nan 8.150 nan 0.000 0.436 30 D N -1.160 119.330 120.400 0.151 0.000 2.781 30 D HA 0.769 5.415 4.640 0.010 0.000 0.295 30 D C 0.702 177.136 176.300 0.223 0.000 1.143 30 D CA 0.391 54.522 54.000 0.217 0.000 1.076 30 D CB 0.221 41.112 40.800 0.153 0.000 1.444 30 D HN 2.162 nan 8.370 nan 0.000 0.567 31 G N -1.247 107.711 108.800 0.262 0.000 2.598 31 G HA2 -0.031 3.935 3.960 0.010 0.000 0.269 31 G HA3 -0.031 3.935 3.960 0.010 0.000 0.269 31 G C 1.090 176.095 174.900 0.176 0.000 1.289 31 G CA 1.025 46.257 45.100 0.219 0.000 0.926 31 G HN 1.337 nan 8.290 nan 0.000 0.567 32 G N 0.566 109.467 108.800 0.168 0.000 2.649 32 G HA2 -0.130 3.837 3.960 0.010 0.000 0.220 32 G HA3 -0.130 3.837 3.960 0.010 0.000 0.220 32 G C 0.201 175.219 174.900 0.196 0.000 1.189 32 G CA 2.431 47.611 45.100 0.134 0.000 0.777 32 G HN 0.758 nan 8.290 nan 0.000 0.602 33 P HA -0.035 nan 4.420 nan 0.000 0.218 33 P C 2.033 179.424 177.300 0.152 0.000 1.148 33 P CA 2.022 65.276 63.100 0.257 0.000 0.822 33 P CB -0.137 31.697 31.700 0.223 0.000 0.784 34 A N -0.939 121.923 122.820 0.070 0.000 1.898 34 A HA -0.095 4.231 4.320 0.010 0.000 0.214 34 A C 2.061 179.408 177.584 -0.396 0.000 1.183 34 A CA 0.927 52.961 52.037 -0.005 0.000 0.622 34 A CB -1.561 17.534 19.000 0.159 0.000 0.824 34 A HN 0.121 nan 8.150 nan 0.000 0.444 35 L N 0.293 121.094 121.223 -0.704 0.000 2.013 35 L HA -0.153 4.193 4.340 0.010 0.000 0.212 35 L C 2.369 179.134 176.870 -0.175 0.000 1.073 35 L CA 2.029 56.466 54.840 -0.672 0.000 0.753 35 L CB -0.625 41.241 42.059 -0.321 0.000 0.890 35 L HN 0.165 nan 8.230 nan 0.000 0.432 36 V N -0.197 119.704 119.914 -0.021 0.000 2.343 36 V HA -0.313 3.814 4.120 0.010 0.000 0.247 36 V C 2.596 178.746 176.094 0.095 0.000 1.051 36 V CA 2.034 64.391 62.300 0.095 0.000 1.036 36 V CB -0.715 31.219 31.823 0.185 0.000 0.654 36 V HN 0.644 nan 8.190 nan 0.000 0.451 37 E N -0.426 119.827 120.200 0.089 0.000 2.106 37 E HA -0.255 4.102 4.350 0.010 0.000 0.192 37 E C 2.117 178.566 176.600 -0.251 0.000 0.984 37 E CA 1.396 57.789 56.400 -0.011 0.000 0.806 37 E CB -0.202 29.518 29.700 0.033 0.000 0.750 37 E HN 0.560 nan 8.360 nan 0.000 0.458 38 F N 1.306 121.009 119.950 -0.411 0.000 2.075 38 F HA -0.141 4.392 4.527 0.010 0.000 0.297 38 F C 2.158 177.787 175.800 -0.285 0.000 1.113 38 F CA 1.812 59.466 58.000 -0.578 0.000 1.218 38 F CB -0.570 38.148 39.000 -0.468 0.000 0.984 38 F HN 0.099 nan 8.300 nan 0.000 0.472 39 A N 0.269 123.030 122.820 -0.097 0.000 1.902 39 A HA -0.070 4.256 4.320 0.010 0.000 0.217 39 A C 2.481 179.992 177.584 -0.121 0.000 1.181 39 A CA 1.735 53.694 52.037 -0.129 0.000 0.623 39 A CB -1.836 17.109 19.000 -0.092 0.000 0.818 39 A HN 0.534 nan 8.150 nan 0.000 0.443 40 G N -0.612 108.156 108.800 -0.053 0.000 2.421 40 G HA2 -0.229 3.737 3.960 0.010 0.000 0.216 40 G HA3 -0.229 3.737 3.960 0.010 0.000 0.216 40 G C 1.766 176.705 174.900 0.065 0.000 1.171 40 G CA 0.852 46.000 45.100 0.080 0.000 0.775 40 G HN 0.556 nan 8.290 nan 0.000 0.543 41 R N 0.483 120.820 120.500 -0.272 0.000 2.092 41 R HA 0.044 4.390 4.340 0.010 0.000 0.231 41 R C 2.989 178.781 176.300 -0.847 0.000 1.119 41 R CA 0.952 56.689 56.100 -0.605 0.000 0.970 41 R CB -0.388 29.333 30.300 -0.964 0.000 0.864 41 R HN 0.349 nan 8.270 nan 0.000 0.440 42 A N 0.788 123.160 122.820 -0.746 0.000 2.024 42 A HA -0.192 4.134 4.320 0.010 0.000 0.220 42 A C 2.351 179.782 177.584 -0.255 0.000 1.164 42 A CA 1.441 53.188 52.037 -0.484 0.000 0.643 42 A CB -0.742 18.066 19.000 -0.320 0.000 0.806 42 A HN 0.444 nan 8.150 nan 0.000 0.451 43 C N -2.571 116.642 119.300 -0.145 0.000 2.440 43 C HA -0.059 4.408 4.460 0.010 0.000 0.278 43 C C 1.810 176.643 174.990 -0.261 0.000 1.295 43 C CA 0.789 59.709 59.018 -0.163 0.000 1.738 43 C CB -1.452 26.205 27.740 -0.139 0.000 1.987 43 C HN 0.732 nan 8.230 nan 0.000 0.492 44 Y N -0.570 119.583 120.300 -0.244 0.000 2.531 44 Y HA 0.205 4.761 4.550 0.010 0.000 0.249 44 Y C 1.013 176.705 175.900 -0.347 0.000 1.168 44 Y CA -0.315 57.647 58.100 -0.230 0.000 1.226 44 Y CB -0.678 37.673 38.460 -0.180 0.000 1.177 44 Y HN 0.161 nan 8.280 nan 0.000 0.527 45 Q N 0.651 120.230 119.800 -0.369 0.000 2.411 45 Q HA -0.205 4.142 4.340 0.010 0.000 0.305 45 Q C 0.156 175.613 176.000 -0.906 0.000 1.273 45 Q CA 1.203 56.609 55.803 -0.661 0.000 0.895 45 Q CB -2.015 26.614 28.738 -0.181 0.000 1.198 45 Q HN 0.544 nan 8.270 nan 0.000 0.470 46 S N -2.271 112.868 115.700 -0.935 0.000 3.681 46 S HA 0.345 4.821 4.470 0.010 0.000 0.203 46 S C 0.585 174.870 174.600 -0.526 0.000 1.408 46 S CA -0.849 57.017 58.200 -0.557 0.000 0.942 46 S CB -0.432 62.559 63.200 -0.347 0.000 1.437 46 S HN 0.417 nan 8.310 nan 0.000 0.482 47 W N 1.370 122.659 121.300 -0.018 0.000 2.658 47 W HA 0.054 4.721 4.660 0.010 0.000 0.263 47 W C 2.435 179.047 176.519 0.155 0.000 1.274 47 W CA 0.217 57.599 57.345 0.062 0.000 1.343 47 W CB -0.099 29.419 29.460 0.097 0.000 1.106 47 W HN 0.749 nan 8.180 nan 0.000 0.615 48 S N 0.629 116.475 115.700 0.242 0.000 2.501 48 S HA 0.035 4.511 4.470 0.010 0.000 0.220 48 S C 0.826 175.505 174.600 0.132 0.000 0.997 48 S CA 0.330 58.641 58.200 0.184 0.000 0.919 48 S CB -0.295 62.981 63.200 0.126 0.000 0.778 48 S HN 0.277 nan 8.310 nan 0.000 0.523 49 K N 0.726 121.186 120.400 0.101 0.000 3.239 49 K HA -0.075 4.251 4.320 0.010 0.000 0.270 49 K C -2.106 174.520 176.600 0.044 0.000 1.083 49 K CA 0.672 57.005 56.287 0.078 0.000 0.782 49 K CB -2.261 30.307 32.500 0.114 0.000 1.290 49 K HN 0.413 nan 8.250 nan 0.000 0.474 50 P HA -0.189 nan 4.420 nan 0.000 0.216 50 P C 0.416 177.715 177.300 -0.002 0.000 1.153 50 P CA 1.266 64.371 63.100 0.008 0.000 0.858 50 P CB 0.038 31.734 31.700 -0.006 0.000 0.789 51 N N 0.489 119.180 118.700 -0.016 0.000 2.411 51 N HA 0.057 4.803 4.740 0.010 0.000 0.259 51 N C -1.528 173.976 175.510 -0.009 0.000 1.103 51 N CA -2.180 50.851 53.050 -0.031 0.000 0.954 51 N CB 0.702 39.143 38.487 -0.077 0.000 1.085 51 N HN -0.064 nan 8.380 nan 0.000 0.485 52 P HA -0.104 nan 4.420 nan 0.000 0.222 52 P C 0.949 178.253 177.300 0.007 0.000 1.147 52 P CA 1.226 64.330 63.100 0.007 0.000 0.790 52 P CB 0.148 31.851 31.700 0.004 0.000 0.780 53 K N 0.403 120.794 120.400 -0.015 0.000 2.148 53 K HA -0.067 4.259 4.320 0.010 0.000 0.204 53 K C 1.778 178.375 176.600 -0.004 0.000 1.050 53 K CA 2.016 58.291 56.287 -0.020 0.000 0.942 53 K CB -1.919 30.547 32.500 -0.056 0.000 0.724 53 K HN 0.462 nan 8.250 nan 0.000 0.446 54 T N -3.639 110.916 114.554 0.001 0.000 3.176 54 T HA 0.586 4.942 4.350 0.010 0.000 0.263 54 T C 1.755 176.551 174.700 0.160 0.000 1.021 54 T CA 0.554 62.707 62.100 0.088 0.000 0.905 54 T CB 0.607 69.509 68.868 0.057 0.000 1.057 54 T HN 0.309 nan 8.240 nan 0.000 0.558 55 A N 1.927 124.804 122.820 0.095 0.000 2.016 55 A HA 0.243 4.569 4.320 0.010 0.000 0.217 55 A C 1.672 179.312 177.584 0.095 0.000 1.162 55 A CA 0.957 53.047 52.037 0.089 0.000 0.662 55 A CB -0.701 18.331 19.000 0.054 0.000 0.812 55 A HN 0.719 nan 8.150 nan 0.000 0.450 56 T N -3.849 110.765 114.554 0.100 0.000 2.912 56 T HA 0.232 4.588 4.350 0.010 0.000 0.280 56 T C 0.948 175.738 174.700 0.150 0.000 0.989 56 T CA -0.121 62.038 62.100 0.098 0.000 0.995 56 T CB 1.035 69.948 68.868 0.075 0.000 1.077 56 T HN 0.258 nan 8.240 nan 0.000 0.531 57 N N 0.267 119.052 118.700 0.142 0.000 2.171 57 N HA -0.127 4.620 4.740 0.010 0.000 0.184 57 N C 2.094 177.721 175.510 0.196 0.000 1.021 57 N CA 1.206 54.368 53.050 0.186 0.000 0.854 57 N CB -0.460 38.122 38.487 0.159 0.000 0.994 57 N HN 0.768 nan 8.380 nan 0.000 0.426 58 A N 0.515 123.422 122.820 0.144 0.000 1.933 58 A HA 0.019 4.346 4.320 0.010 0.000 0.218 58 A C 2.299 179.958 177.584 0.126 0.000 1.175 58 A CA 1.772 53.884 52.037 0.125 0.000 0.628 58 A CB -1.193 17.863 19.000 0.094 0.000 0.814 58 A HN 0.489 nan 8.150 nan 0.000 0.444 59 G N -1.814 107.064 108.800 0.129 0.000 2.402 59 G HA2 -0.241 3.725 3.960 0.010 0.000 0.216 59 G HA3 -0.241 3.725 3.960 0.010 0.000 0.216 59 G C 1.553 176.541 174.900 0.146 0.000 1.162 59 G CA 1.193 46.360 45.100 0.112 0.000 0.777 59 G HN 0.541 nan 8.290 nan 0.000 0.539 60 Y N 1.110 121.455 120.300 0.075 0.000 2.145 60 Y HA -0.024 4.533 4.550 0.010 0.000 0.286 60 Y C 2.676 178.636 175.900 0.099 0.000 1.145 60 Y CA 1.386 59.538 58.100 0.086 0.000 1.148 60 Y CB -0.186 38.328 38.460 0.090 0.000 0.981 60 Y HN 0.092 nan 8.280 nan 0.000 0.507 61 L N -0.535 120.822 121.223 0.224 0.000 2.046 61 L HA -0.238 4.108 4.340 0.010 0.000 0.208 61 L C 2.531 179.424 176.870 0.038 0.000 1.077 61 L CA 1.565 56.482 54.840 0.128 0.000 0.747 61 L CB -0.539 41.613 42.059 0.155 0.000 0.896 61 L HN 0.091 nan 8.230 nan 0.000 0.432 62 R N -1.151 119.382 120.500 0.055 0.000 2.120 62 R HA -0.200 4.146 4.340 0.010 0.000 0.234 62 R C 2.330 178.632 176.300 0.004 0.000 1.123 62 R CA 1.207 57.325 56.100 0.031 0.000 0.975 62 R CB -0.332 29.995 30.300 0.045 0.000 0.866 62 R HN 0.349 nan 8.270 nan 0.000 0.446 63 H N 0.320 119.320 119.070 -0.117 0.000 2.357 63 H HA -0.028 4.535 4.556 0.011 0.000 0.301 63 H C 1.763 176.965 175.328 -0.211 0.000 1.082 63 H CA 1.440 57.382 56.048 -0.177 0.000 1.342 63 H CB 0.064 29.676 29.762 -0.250 0.000 1.389 63 H HN 0.010 nan 8.280 nan 0.000 0.511 64 I N 0.111 120.482 120.570 -0.332 0.000 2.127 64 I HA -0.250 3.926 4.170 0.010 0.000 0.241 64 I C 2.202 178.165 176.117 -0.257 0.000 1.075 64 I CA 1.119 62.226 61.300 -0.321 0.000 1.334 64 I CB -0.888 36.988 38.000 -0.206 0.000 1.040 64 I HN 0.286 nan 8.210 nan 0.000 0.405 65 I N 1.220 121.721 120.570 -0.114 0.000 2.118 65 I HA -0.315 3.861 4.170 0.010 0.000 0.241 65 I C 2.166 178.217 176.117 -0.111 0.000 1.070 65 I CA 1.676 62.976 61.300 -0.000 0.000 1.327 65 I CB -0.742 37.299 38.000 0.069 0.000 1.034 65 I HN 0.204 nan 8.210 nan 0.000 0.405 66 D N -0.545 119.770 120.400 -0.141 0.000 2.221 66 D HA -0.115 4.532 4.640 0.010 0.000 0.204 66 D C 2.111 178.286 176.300 -0.208 0.000 0.982 66 D CA 0.953 54.873 54.000 -0.132 0.000 0.857 66 D CB -0.051 40.697 40.800 -0.086 0.000 0.934 66 D HN 0.200 nan 8.370 nan 0.000 0.475 67 V N -0.916 118.787 119.914 -0.351 0.000 3.621 67 V HA 0.239 4.365 4.120 0.010 0.000 0.285 67 V C 1.310 177.182 176.094 -0.370 0.000 1.346 67 V CA 0.860 62.947 62.300 -0.354 0.000 1.104 67 V CB 0.334 31.840 31.823 -0.529 0.000 0.913 67 V HN 0.371 nan 8.190 nan 0.000 0.432 68 G N 0.408 108.877 108.800 -0.552 0.000 2.136 68 G HA2 -0.329 3.637 3.960 0.010 0.000 0.242 68 G HA3 -0.329 3.637 3.960 0.010 0.000 0.242 68 G C 0.323 174.620 174.900 -1.005 0.000 0.989 68 G CA 0.463 44.962 45.100 -1.003 0.000 0.682 68 G HN 0.701 nan 8.290 nan 0.000 0.522 69 H N -0.404 118.235 119.070 -0.718 0.000 2.998 69 H HA 0.453 5.016 4.556 0.010 0.000 0.241 69 H C 1.225 176.399 175.328 -0.257 0.000 1.852 69 H CA -0.813 55.000 56.048 -0.391 0.000 1.419 69 H CB -0.458 29.174 29.762 -0.217 0.000 1.793 69 H HN 0.365 nan 8.280 nan 0.000 0.553 70 F N 0.621 120.650 119.950 0.132 0.000 2.615 70 F HA -0.134 4.399 4.527 0.011 0.000 0.297 70 F C 2.681 178.494 175.800 0.022 0.000 1.124 70 F CA 0.177 58.201 58.000 0.041 0.000 1.451 70 F CB 0.187 39.198 39.000 0.018 0.000 1.103 70 F HN 0.436 nan 8.300 nan 0.000 0.569 71 S N 0.558 116.398 115.700 0.233 0.000 2.372 71 S HA -0.202 4.274 4.470 0.010 0.000 0.227 71 S C 2.180 176.778 174.600 -0.002 0.000 1.044 71 S CA 1.683 59.947 58.200 0.107 0.000 1.050 71 S CB -0.648 62.655 63.200 0.172 0.000 0.901 71 S HN 0.150 nan 8.310 nan 0.000 0.447 72 V N 1.977 121.866 119.914 -0.040 0.000 2.568 72 V HA -0.131 3.995 4.120 0.010 0.000 0.253 72 V C 2.210 178.338 176.094 0.056 0.000 1.072 72 V CA 1.775 64.061 62.300 -0.022 0.000 1.084 72 V CB -0.703 30.971 31.823 -0.249 0.000 0.676 72 V HN 0.544 nan 8.190 nan 0.000 0.469 73 L N -0.431 120.830 121.223 0.062 0.000 2.456 73 L HA -0.117 4.229 4.340 0.010 0.000 0.224 73 L C 2.227 179.113 176.870 0.026 0.000 1.148 73 L CA 1.047 55.967 54.840 0.132 0.000 0.825 73 L CB -0.620 41.564 42.059 0.208 0.000 0.937 73 L HN 0.426 nan 8.230 nan 0.000 0.450 74 E N -0.905 119.224 120.200 -0.119 0.000 2.358 74 E HA -0.125 4.232 4.350 0.010 0.000 0.195 74 E C 1.757 178.207 176.600 -0.251 0.000 1.010 74 E CA 0.345 56.619 56.400 -0.210 0.000 0.856 74 E CB 0.028 29.556 29.700 -0.288 0.000 0.795 74 E HN 0.596 nan 8.360 nan 0.000 0.504 75 H N 0.350 119.389 119.070 -0.052 0.000 2.462 75 H HA 0.131 4.693 4.556 0.011 0.000 0.292 75 H C 0.702 175.959 175.328 -0.118 0.000 1.049 75 H CA 0.827 56.842 56.048 -0.055 0.000 1.334 75 H CB 0.118 29.870 29.762 -0.016 0.000 1.404 75 H HN 0.040 nan 8.280 nan 0.000 0.544 76 A N 1.528 124.247 122.820 -0.169 0.000 2.292 76 A HA 0.505 4.831 4.320 0.010 0.000 0.319 76 A C 0.186 177.484 177.584 -0.478 0.000 1.206 76 A CA -0.368 51.427 52.037 -0.403 0.000 0.835 76 A CB 0.835 19.364 19.000 -0.786 0.000 1.164 76 A HN 0.292 nan 8.150 nan 0.000 0.505 77 S N 0.388 115.955 115.700 -0.220 0.000 2.671 77 S HA 0.868 5.345 4.470 0.010 0.000 0.299 77 S C -0.818 173.836 174.600 0.091 0.000 1.116 77 S CA -0.745 57.453 58.200 -0.005 0.000 0.912 77 S CB 1.673 64.907 63.200 0.056 0.000 1.130 77 S HN 0.957 nan 8.310 nan 0.000 0.501 78 V N 0.911 120.967 119.914 0.236 0.000 2.808 78 V HA 0.631 4.757 4.120 0.010 0.000 0.308 78 V C -0.655 175.471 176.094 0.054 0.000 1.099 78 V CA -0.524 61.800 62.300 0.039 0.000 0.920 78 V CB 2.217 33.956 31.823 -0.139 0.000 1.014 78 V HN 1.002 nan 8.190 nan 0.000 0.425 79 S N 3.483 119.089 115.700 -0.157 0.000 2.537 79 S HA 0.856 5.332 4.470 0.010 0.000 0.301 79 S C -1.083 173.353 174.600 -0.274 0.000 1.092 79 S CA -0.358 57.810 58.200 -0.052 0.000 1.048 79 S CB 1.289 64.498 63.200 0.015 0.000 1.053 79 S HN 0.482 nan 8.310 nan 0.000 0.501 80 F N 1.310 121.358 119.950 0.164 0.000 2.588 80 F HA 0.408 4.942 4.527 0.010 0.000 0.310 80 F C -0.954 174.958 175.800 0.187 0.000 1.082 80 F CA -0.989 57.081 58.000 0.117 0.000 0.929 80 F CB 1.424 40.459 39.000 0.059 0.000 1.254 80 F HN 0.504 nan 8.300 nan 0.000 0.455 81 Y N 4.291 124.736 120.300 0.241 0.000 2.335 81 Y HA 0.678 5.234 4.550 0.010 0.000 0.339 81 Y C -0.963 175.002 175.900 0.109 0.000 0.987 81 Y CA -1.523 56.662 58.100 0.141 0.000 1.140 81 Y CB 0.633 39.150 38.460 0.095 0.000 1.173 81 Y HN 0.380 nan 8.280 nan 0.000 0.486 82 I N 6.406 126.888 120.570 -0.147 0.000 2.406 82 I HA 0.433 4.610 4.170 0.010 0.000 0.290 82 I C -0.162 175.718 176.117 -0.394 0.000 0.999 82 I CA -0.492 60.678 61.300 -0.217 0.000 1.124 82 I CB 1.947 39.888 38.000 -0.099 0.000 1.289 82 I HN 0.671 nan 8.210 nan 0.000 0.441 83 T N 0.777 115.128 114.554 -0.339 0.000 2.907 83 T HA 0.644 5.000 4.350 0.010 0.000 0.290 83 T C 0.631 175.235 174.700 -0.159 0.000 1.066 83 T CA -0.325 61.599 62.100 -0.293 0.000 1.012 83 T CB 1.683 70.360 68.868 -0.318 0.000 1.184 83 T HN 1.027 nan 8.240 nan 0.000 0.522 84 G N 0.495 109.224 108.800 -0.119 0.000 2.356 84 G HA2 -0.190 3.777 3.960 0.010 0.000 0.296 84 G HA3 -0.190 3.777 3.960 0.010 0.000 0.296 84 G C -0.175 174.679 174.900 -0.075 0.000 1.022 84 G CA 0.479 45.529 45.100 -0.083 0.000 0.961 84 G HN 1.145 nan 8.290 nan 0.000 0.510 85 I N 0.834 121.358 120.570 -0.076 0.000 2.433 85 I HA 0.583 4.760 4.170 0.010 0.000 0.292 85 I C 0.841 176.931 176.117 -0.046 0.000 1.001 85 I CA -0.512 60.754 61.300 -0.057 0.000 1.119 85 I CB 1.534 39.500 38.000 -0.058 0.000 1.289 85 I HN 0.363 nan 8.210 nan 0.000 0.438 86 S N 7.063 122.742 115.700 -0.034 0.000 2.584 86 S HA 0.285 4.761 4.470 0.010 0.000 0.270 86 S C 1.238 175.826 174.600 -0.020 0.000 1.346 86 S CA -0.560 57.622 58.200 -0.030 0.000 1.018 86 S CB 1.344 64.528 63.200 -0.027 0.000 0.899 86 S HN 0.717 nan 8.310 nan 0.000 0.542 87 R N 1.462 121.949 120.500 -0.021 0.000 2.091 87 R HA -0.101 4.246 4.340 0.010 0.000 0.238 87 R C 2.744 179.057 176.300 0.022 0.000 1.136 87 R CA 1.849 57.946 56.100 -0.004 0.000 0.959 87 R CB -1.606 28.687 30.300 -0.012 0.000 0.856 87 R HN 0.954 nan 8.270 nan 0.000 0.437 88 S N -0.087 115.611 115.700 -0.002 0.000 2.399 88 S HA -0.167 4.310 4.470 0.010 0.000 0.231 88 S C 2.412 177.039 174.600 0.046 0.000 1.022 88 S CA 1.230 59.431 58.200 0.001 0.000 0.983 88 S CB -0.821 62.357 63.200 -0.036 0.000 0.803 88 S HN 0.454 nan 8.310 nan 0.000 0.480 89 C N 2.866 122.184 119.300 0.029 0.000 2.466 89 C HA -0.016 4.450 4.460 0.010 0.000 0.278 89 C C 3.248 178.267 174.990 0.048 0.000 1.288 89 C CA 1.537 60.580 59.018 0.041 0.000 1.722 89 C CB -1.684 26.069 27.740 0.021 0.000 2.017 89 C HN 0.820 nan 8.230 nan 0.000 0.488 90 T N -3.068 111.498 114.554 0.020 0.000 2.915 90 T HA -0.212 4.145 4.350 0.010 0.000 0.269 90 T C 1.617 176.298 174.700 -0.031 0.000 1.071 90 T CA 1.974 64.058 62.100 -0.028 0.000 1.132 90 T CB -0.922 67.910 68.868 -0.059 0.000 0.878 90 T HN 0.809 nan 8.240 nan 0.000 0.479 91 H N 1.128 120.161 119.070 -0.062 0.000 2.457 91 H HA 0.077 4.638 4.556 0.009 0.000 0.294 91 H C 2.226 177.529 175.328 -0.043 0.000 1.064 91 H CA 1.515 57.526 56.048 -0.062 0.000 1.330 91 H CB 0.057 29.792 29.762 -0.045 0.000 1.395 91 H HN 0.545 nan 8.280 nan 0.000 0.541 92 E N -0.198 120.082 120.200 0.134 0.000 2.076 92 E HA -0.112 4.244 4.350 0.010 0.000 0.190 92 E C 2.048 178.724 176.600 0.127 0.000 0.979 92 E CA 0.686 57.155 56.400 0.115 0.000 0.807 92 E CB 0.021 29.803 29.700 0.137 0.000 0.761 92 E HN 0.325 nan 8.360 nan 0.000 0.454 93 L N 2.023 123.314 121.223 0.115 0.000 2.012 93 L HA -0.163 4.183 4.340 0.010 0.000 0.210 93 L C 2.274 179.172 176.870 0.046 0.000 1.073 93 L CA 1.606 56.535 54.840 0.148 0.000 0.748 93 L CB -0.455 41.591 42.059 -0.021 0.000 0.891 93 L HN 0.214 nan 8.230 nan 0.000 0.431 94 I N -3.681 116.736 120.570 -0.255 0.000 3.176 94 I HA -0.095 4.082 4.170 0.010 0.000 0.275 94 I C 1.890 177.904 176.117 -0.171 0.000 1.298 94 I CA 0.560 61.564 61.300 -0.493 0.000 1.445 94 I CB -0.551 37.055 38.000 -0.657 0.000 1.075 94 I HN 0.131 nan 8.210 nan 0.000 0.482 95 R N 0.991 121.416 120.500 -0.126 0.000 2.237 95 R HA 0.023 4.370 4.340 0.010 0.000 0.219 95 R C 0.251 176.456 176.300 -0.158 0.000 1.080 95 R CA 0.516 56.520 56.100 -0.161 0.000 0.995 95 R CB -0.769 29.404 30.300 -0.213 0.000 0.875 95 R HN 0.567 nan 8.270 nan 0.000 0.462 96 H N 0.752 119.952 119.070 0.215 0.000 2.800 96 H HA 0.165 4.727 4.556 0.011 0.000 0.291 96 H C 0.823 176.317 175.328 0.276 0.000 1.076 96 H CA 0.043 56.282 56.048 0.319 0.000 1.452 96 H CB 0.884 30.968 29.762 0.537 0.000 1.461 96 H HN -0.084 nan 8.280 nan 0.000 0.488 97 R N 1.166 121.741 120.500 0.124 0.000 2.300 97 R HA 0.025 4.372 4.340 0.010 0.000 0.199 97 R C 0.304 176.432 176.300 -0.286 0.000 0.920 97 R CA 0.247 56.302 56.100 -0.076 0.000 1.046 97 R CB 0.456 30.637 30.300 -0.199 0.000 0.984 97 R HN 0.559 nan 8.270 nan 0.000 0.493 98 H N -0.638 118.372 119.070 -0.100 0.000 2.503 98 H HA 0.186 4.749 4.556 0.012 0.000 0.296 98 H C -0.765 174.239 175.328 -0.539 0.000 1.097 98 H CA -0.023 55.856 56.048 -0.281 0.000 1.055 98 H CB -0.001 29.573 29.762 -0.313 0.000 1.580 98 H HN -0.042 nan 8.280 nan 0.000 0.546 99 F N -0.031 119.783 119.950 -0.226 0.000 2.556 99 F HA 0.403 4.936 4.527 0.010 0.000 0.327 99 F C 0.632 176.038 175.800 -0.657 0.000 1.059 99 F CA -0.733 56.946 58.000 -0.535 0.000 0.953 99 F CB 1.732 40.246 39.000 -0.810 0.000 1.227 99 F HN -0.262 nan 8.300 nan 0.000 0.478 100 S N 0.670 116.125 115.700 -0.409 0.000 2.472 100 S HA 0.665 5.141 4.470 0.010 0.000 0.303 100 S C -1.597 172.738 174.600 -0.440 0.000 1.099 100 S CA -0.588 57.409 58.200 -0.339 0.000 1.077 100 S CB 0.797 63.929 63.200 -0.113 0.000 1.031 100 S HN 0.407 nan 8.310 nan 0.000 0.487 101 Y N 0.385 120.719 120.300 0.056 0.000 2.477 101 Y HA 0.542 5.100 4.550 0.014 0.000 0.347 101 Y C 0.167 176.098 175.900 0.053 0.000 0.981 101 Y CA -0.816 57.310 58.100 0.044 0.000 1.033 101 Y CB 2.105 40.576 38.460 0.019 0.000 1.245 101 Y HN 0.487 nan 8.280 nan 0.000 0.455 102 S N 2.851 118.686 115.700 0.225 0.000 2.647 102 S HA 0.366 4.842 4.470 0.010 0.000 0.300 102 S C -1.295 173.406 174.600 0.168 0.000 1.129 102 S CA -0.844 57.457 58.200 0.168 0.000 1.029 102 S CB 1.498 64.777 63.200 0.132 0.000 1.007 102 S HN 0.613 nan 8.310 nan 0.000 0.484 103 Q N 2.845 122.726 119.800 0.136 0.000 2.356 103 Q HA 0.443 4.789 4.340 0.010 0.000 0.270 103 Q C -0.965 175.098 176.000 0.105 0.000 1.058 103 Q CA -0.790 55.078 55.803 0.108 0.000 0.802 103 Q CB 1.594 30.364 28.738 0.053 0.000 1.303 103 Q HN 0.780 nan 8.270 nan 0.000 0.444 104 L N 3.127 124.413 121.223 0.106 0.000 2.700 104 L HA 0.001 4.347 4.340 0.010 0.000 0.276 104 L C -0.322 176.584 176.870 0.059 0.000 1.200 104 L CA 0.525 55.423 54.840 0.097 0.000 0.951 104 L CB 0.564 42.672 42.059 0.082 0.000 1.226 104 L HN 0.572 nan 8.230 nan 0.000 0.489 105 S N 3.784 119.526 115.700 0.071 0.000 2.489 105 S HA 0.169 4.645 4.470 0.010 0.000 0.277 105 S C 0.769 175.343 174.600 -0.044 0.000 1.230 105 S CA -0.504 57.675 58.200 -0.034 0.000 1.053 105 S CB 1.387 64.485 63.200 -0.170 0.000 0.955 105 S HN 0.849 nan 8.310 nan 0.000 0.488 106 Q N 3.144 122.908 119.800 -0.060 0.000 2.488 106 Q HA 0.028 4.374 4.340 0.010 0.000 0.211 106 Q C 1.693 177.672 176.000 -0.034 0.000 0.967 106 Q CA 0.737 56.525 55.803 -0.026 0.000 0.926 106 Q CB 0.106 28.832 28.738 -0.019 0.000 0.992 106 Q HN 0.654 nan 8.270 nan 0.000 0.506 107 R N -0.909 119.485 120.500 -0.177 0.000 2.193 107 R HA -0.051 4.295 4.340 0.010 0.000 0.213 107 R C 0.761 176.996 176.300 -0.109 0.000 1.055 107 R CA 0.900 56.863 56.100 -0.228 0.000 0.995 107 R CB 0.266 30.281 30.300 -0.475 0.000 0.893 107 R HN 0.286 nan 8.270 nan 0.000 0.459 108 Y N -0.816 119.519 120.300 0.058 0.000 2.535 108 Y HA 0.239 4.800 4.550 0.018 0.000 0.264 108 Y C 0.620 176.554 175.900 0.058 0.000 1.087 108 Y CA -0.765 57.367 58.100 0.053 0.000 1.285 108 Y CB 0.583 39.069 38.460 0.043 0.000 1.200 108 Y HN -0.309 nan 8.280 nan 0.000 0.514 109 V N 4.131 124.157 119.914 0.186 0.000 2.398 109 V HA 0.369 4.495 4.120 0.010 0.000 0.286 109 V C -2.338 173.826 176.094 0.116 0.000 1.026 109 V CA -2.361 60.020 62.300 0.135 0.000 0.868 109 V CB 1.381 33.266 31.823 0.105 0.000 0.982 109 V HN -0.091 nan 8.190 nan 0.000 0.443 110 P HA 0.258 nan 4.420 nan 0.000 0.271 110 P C -0.071 177.277 177.300 0.080 0.000 1.216 110 P CA -0.084 63.103 63.100 0.146 0.000 0.771 110 P CB 0.945 32.722 31.700 0.128 0.000 0.864 111 E N 1.699 121.920 120.200 0.035 0.000 2.583 111 E HA 0.030 4.386 4.350 0.010 0.000 0.213 111 E C 0.966 177.399 176.600 -0.278 0.000 0.989 111 E CA -0.075 56.184 56.400 -0.235 0.000 0.991 111 E CB 0.256 29.645 29.700 -0.519 0.000 1.040 111 E HN 0.374 nan 8.360 nan 0.000 0.481 112 K N 0.908 121.330 120.400 0.036 0.000 2.144 112 K HA -0.155 4.171 4.320 0.010 0.000 0.209 112 K C 1.032 177.639 176.600 0.012 0.000 1.047 112 K CA 1.327 57.689 56.287 0.125 0.000 0.927 112 K CB 0.083 32.688 32.500 0.174 0.000 0.716 112 K HN -0.037 nan 8.250 nan 0.000 0.454 113 D N -0.001 120.391 120.400 -0.012 0.000 2.593 113 D HA 0.064 4.710 4.640 0.010 0.000 0.241 113 D C -0.752 175.523 176.300 -0.041 0.000 1.257 113 D CA 0.031 54.021 54.000 -0.017 0.000 0.828 113 D CB 0.385 41.187 40.800 0.004 0.000 1.049 113 D HN 0.135 nan 8.370 nan 0.000 0.490 114 S N 0.354 116.006 115.700 -0.080 0.000 2.558 114 S HA 0.161 4.637 4.470 0.010 0.000 0.288 114 S C 0.763 175.324 174.600 -0.066 0.000 1.318 114 S CA -0.388 57.764 58.200 -0.081 0.000 1.056 114 S CB 1.437 64.563 63.200 -0.124 0.000 0.853 114 S HN 0.098 nan 8.310 nan 0.000 0.505 115 R N 0.840 121.308 120.500 -0.054 0.000 2.637 115 R HA 0.534 4.880 4.340 0.010 0.000 0.269 115 R C -0.514 175.750 176.300 -0.059 0.000 1.089 115 R CA -0.719 55.350 56.100 -0.051 0.000 1.177 115 R CB 0.385 30.659 30.300 -0.043 0.000 1.091 115 R HN 0.487 nan 8.270 nan 0.000 0.540 116 V N 1.527 121.406 119.914 -0.058 0.000 2.667 116 V HA 0.265 4.392 4.120 0.010 0.000 0.308 116 V C -0.398 175.663 176.094 -0.055 0.000 1.048 116 V CA -0.733 61.532 62.300 -0.058 0.000 0.928 116 V CB 2.252 34.038 31.823 -0.061 0.000 1.004 116 V HN 0.398 nan 8.190 nan 0.000 0.444 117 V N 5.304 125.187 119.914 -0.051 0.000 2.370 117 V HA 0.361 4.487 4.120 0.010 0.000 0.279 117 V C -0.083 175.985 176.094 -0.043 0.000 1.029 117 V CA -0.596 61.676 62.300 -0.047 0.000 0.870 117 V CB 1.626 33.422 31.823 -0.045 0.000 0.984 117 V HN 0.579 nan 8.190 nan 0.000 0.451 118 V N 7.726 127.614 119.914 -0.043 0.000 2.432 118 V HA 0.241 4.368 4.120 0.010 0.000 0.271 118 V C -2.033 174.042 176.094 -0.031 0.000 1.046 118 V CA -1.740 60.537 62.300 -0.039 0.000 0.945 118 V CB 1.060 32.859 31.823 -0.040 0.000 0.992 118 V HN 0.759 nan 8.190 nan 0.000 0.471 119 P HA 0.068 nan 4.420 nan 0.000 0.261 119 P C -2.043 175.245 177.300 -0.021 0.000 1.173 119 P CA -0.733 62.354 63.100 -0.022 0.000 0.760 119 P CB 0.099 31.788 31.700 -0.019 0.000 0.783 120 P HA -0.146 nan 4.420 nan 0.000 0.219 120 P C 1.431 178.721 177.300 -0.017 0.000 1.146 120 P CA 1.737 64.824 63.100 -0.021 0.000 0.808 120 P CB -0.206 31.480 31.700 -0.023 0.000 0.779 121 G N -0.487 108.304 108.800 -0.015 0.000 2.679 121 G HA2 -0.138 3.828 3.960 0.010 0.000 0.212 121 G HA3 -0.138 3.828 3.960 0.010 0.000 0.212 121 G C 1.138 176.033 174.900 -0.009 0.000 1.137 121 G CA 0.578 45.671 45.100 -0.012 0.000 0.787 121 G HN 0.383 nan 8.290 nan 0.000 0.534 122 M N -2.147 117.447 119.600 -0.010 0.000 2.289 122 M HA 0.475 4.961 4.480 0.010 0.000 0.335 122 M C 1.359 177.656 176.300 -0.005 0.000 0.961 122 M CA 0.064 55.361 55.300 -0.005 0.000 1.018 122 M CB 0.406 33.003 32.600 -0.004 0.000 1.678 122 M HN -0.002 nan 8.290 nan 0.000 0.589 123 E N 2.604 122.798 120.200 -0.010 0.000 2.136 123 E HA -0.243 4.114 4.350 0.010 0.000 0.202 123 E C 0.641 177.239 176.600 -0.004 0.000 1.019 123 E CA 2.148 58.541 56.400 -0.012 0.000 0.819 123 E CB 0.009 29.700 29.700 -0.015 0.000 0.739 123 E HN 0.791 nan 8.360 nan 0.000 0.458 124 D N -0.616 119.784 120.400 -0.001 0.000 2.358 124 D HA -0.018 4.629 4.640 0.010 0.000 0.224 124 D C -0.324 175.983 176.300 0.011 0.000 1.123 124 D CA 0.126 54.128 54.000 0.003 0.000 0.833 124 D CB 0.200 40.999 40.800 -0.001 0.000 0.946 124 D HN -0.082 nan 8.370 nan 0.000 0.505 125 D N 0.414 120.824 120.400 0.017 0.000 2.358 125 D HA 0.333 4.979 4.640 0.010 0.000 0.253 125 D C 0.931 177.263 176.300 0.053 0.000 1.288 125 D CA -0.515 53.500 54.000 0.025 0.000 0.950 125 D CB 1.609 42.419 40.800 0.017 0.000 1.197 125 D HN -0.027 nan 8.370 nan 0.000 0.550 126 A N 3.630 126.491 122.820 0.069 0.000 1.948 126 A HA -0.237 4.089 4.320 0.010 0.000 0.220 126 A C 1.696 179.395 177.584 0.191 0.000 1.177 126 A CA 1.854 53.980 52.037 0.148 0.000 0.636 126 A CB -0.173 18.875 19.000 0.080 0.000 0.815 126 A HN 0.583 nan 8.150 nan 0.000 0.449 127 D N -0.439 120.007 120.400 0.078 0.000 2.084 127 D HA -0.088 4.558 4.640 0.010 0.000 0.194 127 D C 1.938 178.287 176.300 0.082 0.000 0.990 127 D CA 1.295 55.331 54.000 0.060 0.000 0.826 127 D CB -0.140 40.672 40.800 0.020 0.000 0.971 127 D HN 0.414 nan 8.370 nan 0.000 0.453 128 L N 0.205 121.461 121.223 0.055 0.000 2.083 128 L HA -0.141 4.205 4.340 0.010 0.000 0.209 128 L C 2.477 179.370 176.870 0.038 0.000 1.083 128 L CA 1.079 55.942 54.840 0.037 0.000 0.752 128 L CB -0.352 41.718 42.059 0.019 0.000 0.899 128 L HN 0.028 nan 8.230 nan 0.000 0.433 129 R N -0.887 119.642 120.500 0.048 0.000 2.081 129 R HA -0.170 4.176 4.340 0.010 0.000 0.235 129 R C 2.220 178.486 176.300 -0.056 0.000 1.131 129 R CA 1.482 57.576 56.100 -0.010 0.000 0.960 129 R CB -0.457 29.828 30.300 -0.025 0.000 0.856 129 R HN 0.401 nan 8.270 nan 0.000 0.436 130 H N 0.062 119.127 119.070 -0.009 0.000 2.428 130 H HA 0.025 4.587 4.556 0.011 0.000 0.296 130 H C 1.908 177.232 175.328 -0.008 0.000 1.062 130 H CA 1.276 57.319 56.048 -0.008 0.000 1.350 130 H CB -0.027 29.731 29.762 -0.006 0.000 1.403 130 H HN 0.124 nan 8.280 nan 0.000 0.533 131 I N -0.290 120.336 120.570 0.094 0.000 2.179 131 I HA -0.241 3.935 4.170 0.010 0.000 0.242 131 I C 2.194 178.319 176.117 0.014 0.000 1.088 131 I CA 0.908 62.235 61.300 0.045 0.000 1.357 131 I CB -0.176 37.843 38.000 0.032 0.000 1.051 131 I HN 0.213 nan 8.210 nan 0.000 0.409 132 L N 0.832 122.053 121.223 -0.003 0.000 2.017 132 L HA -0.187 4.159 4.340 0.010 0.000 0.208 132 L C 2.723 179.570 176.870 -0.037 0.000 1.073 132 L CA 2.589 57.415 54.840 -0.023 0.000 0.745 132 L CB -1.094 40.946 42.059 -0.032 0.000 0.894 132 L HN 0.433 nan 8.230 nan 0.000 0.432 133 T N -3.660 110.855 114.554 -0.065 0.000 2.821 133 T HA -0.168 4.188 4.350 0.010 0.000 0.267 133 T C 1.696 176.371 174.700 -0.041 0.000 1.046 133 T CA 1.466 63.517 62.100 -0.081 0.000 1.139 133 T CB -0.568 68.202 68.868 -0.163 0.000 0.871 133 T HN 0.492 nan 8.240 nan 0.000 0.454 134 E N 1.449 121.641 120.200 -0.013 0.000 2.107 134 E HA 0.130 4.486 4.350 0.010 0.000 0.191 134 E C 2.573 179.175 176.600 0.002 0.000 0.982 134 E CA 0.858 57.262 56.400 0.007 0.000 0.809 134 E CB -0.302 29.417 29.700 0.031 0.000 0.756 134 E HN 0.675 nan 8.360 nan 0.000 0.459 135 A N 1.271 124.089 122.820 -0.002 0.000 1.929 135 A HA -0.024 4.302 4.320 0.010 0.000 0.216 135 A C 2.338 179.917 177.584 -0.009 0.000 1.176 135 A CA 1.405 53.440 52.037 -0.003 0.000 0.628 135 A CB -0.473 18.525 19.000 -0.005 0.000 0.816 135 A HN 0.281 nan 8.150 nan 0.000 0.444 136 A N 0.224 123.033 122.820 -0.019 0.000 1.898 136 A HA -0.163 4.163 4.320 0.010 0.000 0.216 136 A C 1.759 179.331 177.584 -0.020 0.000 1.181 136 A CA 1.784 53.804 52.037 -0.027 0.000 0.620 136 A CB -0.553 18.422 19.000 -0.042 0.000 0.819 136 A HN 0.441 nan 8.150 nan 0.000 0.442 137 D N 0.302 120.694 120.400 -0.015 0.000 2.123 137 D HA -0.116 4.530 4.640 0.010 0.000 0.196 137 D C 2.229 178.534 176.300 0.008 0.000 0.992 137 D CA 1.640 55.637 54.000 -0.004 0.000 0.833 137 D CB -0.493 40.307 40.800 -0.001 0.000 0.954 137 D HN 0.426 nan 8.370 nan 0.000 0.455 138 A N 1.006 123.831 122.820 0.009 0.000 1.933 138 A HA -0.072 4.254 4.320 0.010 0.000 0.218 138 A C 2.318 179.916 177.584 0.024 0.000 1.175 138 A CA 2.310 54.356 52.037 0.016 0.000 0.628 138 A CB -0.646 18.361 19.000 0.012 0.000 0.814 138 A HN 0.252 nan 8.150 nan 0.000 0.444 139 A N -0.382 122.449 122.820 0.017 0.000 1.930 139 A HA -0.109 4.217 4.320 0.010 0.000 0.217 139 A C 2.247 179.866 177.584 0.059 0.000 1.175 139 A CA 1.348 53.402 52.037 0.028 0.000 0.627 139 A CB -0.405 18.599 19.000 0.007 0.000 0.815 139 A HN 0.547 nan 8.150 nan 0.000 0.443 140 R N -0.469 120.053 120.500 0.036 0.000 2.066 140 R HA -0.056 4.291 4.340 0.010 0.000 0.232 140 R C 2.532 178.915 176.300 0.138 0.000 1.131 140 R CA 1.145 57.287 56.100 0.069 0.000 0.955 140 R CB -0.517 29.787 30.300 0.005 0.000 0.851 140 R HN 0.494 nan 8.270 nan 0.000 0.432 141 A N 0.686 123.553 122.820 0.078 0.000 1.892 141 A HA -0.208 4.118 4.320 0.010 0.000 0.218 141 A C 2.208 179.833 177.584 0.069 0.000 1.188 141 A CA 2.237 54.313 52.037 0.065 0.000 0.631 141 A CB -0.985 18.037 19.000 0.038 0.000 0.822 141 A HN 0.313 nan 8.150 nan 0.000 0.447 142 T N -1.657 112.939 114.554 0.070 0.000 2.708 142 T HA -0.166 4.190 4.350 0.010 0.000 0.266 142 T C 1.739 176.485 174.700 0.077 0.000 1.037 142 T CA 1.542 63.675 62.100 0.056 0.000 1.146 142 T CB -0.511 68.386 68.868 0.049 0.000 0.865 142 T HN 0.568 nan 8.240 nan 0.000 0.435 143 Y N 2.475 122.770 120.300 -0.008 0.000 2.030 143 Y HA -0.286 4.265 4.550 0.001 0.000 0.272 143 Y C 2.623 178.519 175.900 -0.007 0.000 1.185 143 Y CA 1.891 59.987 58.100 -0.006 0.000 1.120 143 Y CB -0.756 37.702 38.460 -0.003 0.000 0.955 143 Y HN 0.122 nan 8.280 nan 0.000 0.495 144 S N -0.111 115.612 115.700 0.038 0.000 2.383 144 S HA -0.266 4.210 4.470 0.010 0.000 0.229 144 S C 1.927 176.462 174.600 -0.108 0.000 1.030 144 S CA 1.438 59.597 58.200 -0.068 0.000 1.002 144 S CB -0.461 62.775 63.200 0.060 0.000 0.829 144 S HN 0.696 nan 8.310 nan 0.000 0.467 145 E N 1.124 121.286 120.200 -0.063 0.000 2.031 145 E HA -0.118 4.238 4.350 0.010 0.000 0.193 145 E C 2.030 178.568 176.600 -0.103 0.000 0.994 145 E CA 0.935 57.297 56.400 -0.063 0.000 0.800 145 E CB -0.228 29.452 29.700 -0.033 0.000 0.752 145 E HN 0.407 nan 8.360 nan 0.000 0.447 146 L N 0.548 121.699 121.223 -0.121 0.000 2.079 146 L HA -0.196 4.150 4.340 0.010 0.000 0.210 146 L C 2.649 179.394 176.870 -0.207 0.000 1.081 146 L CA 0.457 55.209 54.840 -0.146 0.000 0.752 146 L CB -0.302 41.684 42.059 -0.121 0.000 0.896 146 L HN 0.306 nan 8.230 nan 0.000 0.433 147 L N -0.152 120.898 121.223 -0.289 0.000 2.005 147 L HA -0.144 4.202 4.340 0.010 0.000 0.207 147 L C 2.654 179.408 176.870 -0.192 0.000 1.072 147 L CA 2.088 56.748 54.840 -0.299 0.000 0.744 147 L CB -0.770 41.029 42.059 -0.433 0.000 0.895 147 L HN 0.152 nan 8.230 nan 0.000 0.433 148 A N -0.804 121.922 122.820 -0.155 0.000 1.902 148 A HA -0.251 4.075 4.320 0.010 0.000 0.217 148 A C 2.336 179.845 177.584 -0.125 0.000 1.181 148 A CA 2.037 54.008 52.037 -0.111 0.000 0.623 148 A CB -0.513 18.439 19.000 -0.081 0.000 0.818 148 A HN 0.488 nan 8.150 nan 0.000 0.443 149 K N -0.601 119.714 120.400 -0.142 0.000 2.097 149 K HA 0.003 4.329 4.320 0.010 0.000 0.205 149 K C 1.793 178.243 176.600 -0.251 0.000 1.050 149 K CA 1.319 57.510 56.287 -0.159 0.000 0.938 149 K CB -0.309 32.109 32.500 -0.136 0.000 0.718 149 K HN 0.456 nan 8.250 nan 0.000 0.442 150 L N 0.828 121.867 121.223 -0.307 0.000 2.109 150 L HA -0.122 4.224 4.340 0.010 0.000 0.207 150 L C 2.111 178.658 176.870 -0.539 0.000 1.086 150 L CA 1.110 55.609 54.840 -0.567 0.000 0.760 150 L CB -0.229 41.560 42.059 -0.450 0.000 0.910 150 L HN 0.170 nan 8.230 nan 0.000 0.437 151 E N 0.211 120.269 120.200 -0.237 0.000 2.153 151 E HA -0.231 4.125 4.350 0.010 0.000 0.194 151 E C 2.270 178.813 176.600 -0.094 0.000 0.988 151 E CA 1.116 57.457 56.400 -0.098 0.000 0.811 151 E CB -0.112 29.560 29.700 -0.048 0.000 0.746 151 E HN 0.528 nan 8.360 nan 0.000 0.466 152 A N 1.642 124.379 122.820 -0.137 0.000 1.872 152 A HA -0.192 4.134 4.320 0.010 0.000 0.214 152 A C 2.054 179.571 177.584 -0.112 0.000 1.187 152 A CA 1.472 53.451 52.037 -0.097 0.000 0.614 152 A CB -0.340 18.605 19.000 -0.091 0.000 0.826 152 A HN 0.059 nan 8.150 nan 0.000 0.442 153 K N -1.411 118.845 120.400 -0.239 0.000 2.103 153 K HA -0.145 4.182 4.320 0.010 0.000 0.207 153 K C 0.446 177.010 176.600 -0.060 0.000 1.048 153 K CA 1.566 57.701 56.287 -0.253 0.000 0.930 153 K CB -0.220 31.985 32.500 -0.493 0.000 0.716 153 K HN 0.405 nan 8.250 nan 0.000 0.444 154 F N 0.041 119.985 119.950 -0.010 0.000 2.645 154 F HA 0.333 4.860 4.527 -0.001 0.000 0.300 154 F C 1.574 177.372 175.800 -0.003 0.000 1.115 154 F CA -0.553 57.444 58.000 -0.005 0.000 1.355 154 F CB -0.490 38.507 39.000 -0.005 0.000 1.026 154 F HN 0.010 nan 8.300 nan 0.000 0.536 155 A N -0.140 122.758 122.820 0.130 0.000 2.019 155 A HA -0.235 4.091 4.320 0.010 0.000 0.219 155 A C 1.956 179.582 177.584 0.071 0.000 1.164 155 A CA 1.862 53.945 52.037 0.077 0.000 0.644 155 A CB -0.655 18.366 19.000 0.034 0.000 0.805 155 A HN 0.268 nan 8.150 nan 0.000 0.449 156 D N -0.930 119.518 120.400 0.079 0.000 2.392 156 D HA -0.038 4.608 4.640 0.010 0.000 0.228 156 D C 0.801 177.131 176.300 0.049 0.000 1.003 156 D CA 0.372 54.406 54.000 0.057 0.000 0.917 156 D CB -0.108 40.724 40.800 0.053 0.000 0.890 156 D HN 0.425 nan 8.370 nan 0.000 0.532 157 Q N 0.494 120.332 119.800 0.063 0.000 2.337 157 Q HA 0.176 4.522 4.340 0.010 0.000 0.255 157 Q C -1.940 174.081 176.000 0.035 0.000 0.997 157 Q CA -1.654 54.171 55.803 0.035 0.000 0.925 157 Q CB 1.562 30.316 28.738 0.026 0.000 1.212 157 Q HN 0.019 nan 8.270 nan 0.000 0.436 158 P HA -0.066 nan 4.420 nan 0.000 0.231 158 P C -0.275 177.037 177.300 0.019 0.000 1.168 158 P CA 0.395 63.507 63.100 0.020 0.000 0.779 158 P CB 0.295 32.003 31.700 0.014 0.000 0.844 159 N N 0.820 119.530 118.700 0.018 0.000 2.402 159 N HA 0.183 4.930 4.740 0.010 0.000 0.252 159 N C 1.131 176.657 175.510 0.028 0.000 1.118 159 N CA 0.061 53.122 53.050 0.018 0.000 0.945 159 N CB 0.936 39.431 38.487 0.013 0.000 1.147 159 N HN -0.124 nan 8.380 nan 0.000 0.495 160 A N 5.407 128.245 122.820 0.029 0.000 1.972 160 A HA -0.112 4.214 4.320 0.010 0.000 0.219 160 A C 2.046 179.656 177.584 0.043 0.000 1.169 160 A CA 0.768 52.827 52.037 0.037 0.000 0.635 160 A CB -0.230 18.788 19.000 0.030 0.000 0.810 160 A HN 0.715 nan 8.150 nan 0.000 0.446 161 I N -0.210 120.381 120.570 0.036 0.000 2.113 161 I HA -0.196 3.980 4.170 0.010 0.000 0.238 161 I C 2.486 178.638 176.117 0.059 0.000 1.070 161 I CA 0.970 62.296 61.300 0.042 0.000 1.332 161 I CB -1.347 36.667 38.000 0.024 0.000 1.044 161 I HN 0.209 nan 8.210 nan 0.000 0.402 162 L N 0.689 121.940 121.223 0.046 0.000 1.997 162 L HA -0.270 4.076 4.340 0.010 0.000 0.216 162 L C 2.770 179.674 176.870 0.056 0.000 1.074 162 L CA 1.884 56.751 54.840 0.045 0.000 0.763 162 L CB -1.091 40.978 42.059 0.017 0.000 0.890 162 L HN 0.338 nan 8.230 nan 0.000 0.434 163 R N -0.297 120.241 120.500 0.063 0.000 2.115 163 R HA -0.232 4.114 4.340 0.010 0.000 0.239 163 R C 2.360 178.743 176.300 0.138 0.000 1.133 163 R CA 2.110 58.275 56.100 0.108 0.000 0.935 163 R CB -0.136 30.228 30.300 0.107 0.000 0.853 163 R HN 0.337 nan 8.270 nan 0.000 0.433 164 R N 0.174 120.736 120.500 0.103 0.000 2.105 164 R HA -0.153 4.193 4.340 0.010 0.000 0.239 164 R C 2.421 178.789 176.300 0.114 0.000 1.135 164 R CA 1.735 57.894 56.100 0.098 0.000 0.967 164 R CB -0.232 30.117 30.300 0.083 0.000 0.861 164 R HN 0.217 nan 8.270 nan 0.000 0.442 165 K N 0.924 121.395 120.400 0.119 0.000 2.026 165 K HA -0.200 4.126 4.320 0.010 0.000 0.208 165 K C 2.128 178.784 176.600 0.093 0.000 1.048 165 K CA 1.593 57.952 56.287 0.120 0.000 0.929 165 K CB 0.077 32.662 32.500 0.142 0.000 0.713 165 K HN 0.228 nan 8.250 nan 0.000 0.439 166 Q N -0.468 119.383 119.800 0.086 0.000 2.135 166 Q HA -0.188 4.159 4.340 0.010 0.000 0.204 166 Q C 2.043 178.210 176.000 0.279 0.000 0.981 166 Q CA 1.604 57.451 55.803 0.072 0.000 0.856 166 Q CB -0.128 28.541 28.738 -0.115 0.000 0.902 166 Q HN 0.380 nan 8.270 nan 0.000 0.425 167 A N 0.933 123.923 122.820 0.284 0.000 1.874 167 A HA -0.136 4.190 4.320 0.010 0.000 0.214 167 A C 2.043 179.671 177.584 0.074 0.000 1.189 167 A CA 1.183 53.332 52.037 0.187 0.000 0.615 167 A CB -0.396 18.645 19.000 0.069 0.000 0.830 167 A HN 0.155 nan 8.150 nan 0.000 0.443 168 R N 0.289 120.833 120.500 0.072 0.000 2.083 168 R HA -0.214 4.132 4.340 0.010 0.000 0.237 168 R C 2.565 178.931 176.300 0.110 0.000 1.137 168 R CA 2.020 58.173 56.100 0.088 0.000 0.951 168 R CB -0.413 29.963 30.300 0.126 0.000 0.851 168 R HN 0.814 nan 8.270 nan 0.000 0.434 169 Q N -0.995 118.853 119.800 0.080 0.000 2.291 169 Q HA -0.110 4.236 4.340 0.010 0.000 0.206 169 Q C 1.615 177.656 176.000 0.069 0.000 0.976 169 Q CA 1.564 57.399 55.803 0.053 0.000 0.875 169 Q CB -0.069 28.679 28.738 0.016 0.000 0.927 169 Q HN 0.366 nan 8.270 nan 0.000 0.450 170 A N 1.303 124.176 122.820 0.088 0.000 1.901 170 A HA 0.329 4.655 4.320 0.010 0.000 0.210 170 A C 2.440 180.059 177.584 0.058 0.000 1.208 170 A CA 0.865 52.950 52.037 0.080 0.000 0.644 170 A CB -0.839 18.231 19.000 0.116 0.000 0.863 170 A HN 0.480 nan 8.150 nan 0.000 0.454 171 A N 1.352 124.183 122.820 0.019 0.000 1.927 171 A HA -0.264 4.062 4.320 0.010 0.000 0.220 171 A C 2.084 179.786 177.584 0.197 0.000 1.185 171 A CA 2.380 54.403 52.037 -0.024 0.000 0.639 171 A CB -0.606 18.175 19.000 -0.365 0.000 0.820 171 A HN 0.686 nan 8.150 nan 0.000 0.451 172 R N 0.167 120.825 120.500 0.263 0.000 2.341 172 R HA 0.196 4.542 4.340 0.010 0.000 0.213 172 R C 1.696 178.071 176.300 0.126 0.000 1.082 172 R CA 1.418 57.668 56.100 0.250 0.000 1.017 172 R CB -1.108 29.287 30.300 0.159 0.000 0.860 172 R HN 0.321 nan 8.270 nan 0.000 0.473 173 A N 1.331 124.210 122.820 0.098 0.000 1.986 173 A HA -0.150 4.177 4.320 0.010 0.000 0.220 173 A C 2.170 179.785 177.584 0.051 0.000 1.171 173 A CA 1.878 53.950 52.037 0.058 0.000 0.640 173 A CB -0.625 18.402 19.000 0.045 0.000 0.811 173 A HN 0.405 nan 8.150 nan 0.000 0.451 174 V N -2.798 117.162 119.914 0.077 0.000 3.649 174 V HA 0.356 4.482 4.120 0.010 0.000 0.275 174 V C 0.673 176.792 176.094 0.042 0.000 1.281 174 V CA -0.198 62.137 62.300 0.058 0.000 1.143 174 V CB -0.945 30.920 31.823 0.071 0.000 0.892 174 V HN 0.329 nan 8.190 nan 0.000 0.441 175 L N 2.781 124.023 121.223 0.031 0.000 2.397 175 L HA 0.415 4.761 4.340 0.010 0.000 0.271 175 L C -1.721 175.131 176.870 -0.030 0.000 1.148 175 L CA -1.484 53.338 54.840 -0.030 0.000 0.825 175 L CB 1.043 43.049 42.059 -0.089 0.000 1.117 175 L HN 0.182 nan 8.230 nan 0.000 0.456 176 P HA 0.196 nan 4.420 nan 0.000 0.278 176 P C -0.241 177.033 177.300 -0.044 0.000 1.258 176 P CA -0.615 62.462 63.100 -0.038 0.000 0.811 176 P CB 0.830 32.508 31.700 -0.038 0.000 1.063 177 N N 0.600 119.274 118.700 -0.043 0.000 2.137 177 N HA -0.153 4.593 4.740 0.010 0.000 0.190 177 N C 1.629 177.114 175.510 -0.042 0.000 1.017 177 N CA 1.711 54.733 53.050 -0.047 0.000 0.859 177 N CB -0.828 37.628 38.487 -0.052 0.000 1.002 177 N HN 0.511 nan 8.380 nan 0.000 0.428 178 A N 0.058 122.853 122.820 -0.042 0.000 2.206 178 A HA 0.033 4.359 4.320 0.010 0.000 0.211 178 A C 0.853 178.408 177.584 -0.049 0.000 1.158 178 A CA 0.287 52.299 52.037 -0.042 0.000 0.761 178 A CB -0.518 18.457 19.000 -0.041 0.000 0.801 178 A HN 0.143 nan 8.150 nan 0.000 0.473 179 T N 1.673 116.194 114.554 -0.055 0.000 2.933 179 T HA 0.057 4.413 4.350 0.010 0.000 0.306 179 T C 0.211 174.877 174.700 -0.057 0.000 1.045 179 T CA 0.136 62.196 62.100 -0.066 0.000 1.143 179 T CB 0.369 69.189 68.868 -0.081 0.000 1.003 179 T HN 0.538 nan 8.240 nan 0.000 0.540 180 E N 1.382 121.547 120.200 -0.059 0.000 2.373 180 E HA 0.207 4.563 4.350 0.010 0.000 0.267 180 E C 0.095 176.666 176.600 -0.049 0.000 1.032 180 E CA -0.053 56.315 56.400 -0.054 0.000 0.889 180 E CB 0.721 30.389 29.700 -0.055 0.000 0.984 180 E HN 0.622 nan 8.360 nan 0.000 0.425 181 T N 2.958 117.483 114.554 -0.047 0.000 2.858 181 T HA 0.632 4.988 4.350 0.010 0.000 0.285 181 T C -1.105 173.561 174.700 -0.056 0.000 1.052 181 T CA -0.664 61.414 62.100 -0.037 0.000 1.009 181 T CB 0.973 69.826 68.868 -0.026 0.000 1.241 181 T HN 0.496 nan 8.240 nan 0.000 0.542 182 R N 0.855 121.332 120.500 -0.037 0.000 2.673 182 R HA 0.782 5.129 4.340 0.010 0.000 0.281 182 R C -1.363 174.945 176.300 0.013 0.000 0.991 182 R CA -0.723 55.323 56.100 -0.090 0.000 0.896 182 R CB 2.207 32.462 30.300 -0.075 0.000 1.201 182 R HN 0.641 nan 8.270 nan 0.000 0.457 183 I N 1.398 121.973 120.570 0.008 0.000 2.827 183 I HA 0.374 4.550 4.170 0.010 0.000 0.298 183 I C -1.436 174.823 176.117 0.236 0.000 1.235 183 I CA -1.009 60.369 61.300 0.131 0.000 1.021 183 I CB 2.378 40.424 38.000 0.076 0.000 1.259 183 I HN 0.311 nan 8.210 nan 0.000 0.427 184 V N 7.084 127.168 119.914 0.283 0.000 2.398 184 V HA 0.487 4.613 4.120 0.010 0.000 0.286 184 V C -0.513 175.719 176.094 0.229 0.000 1.026 184 V CA -0.517 61.956 62.300 0.289 0.000 0.868 184 V CB 1.523 33.478 31.823 0.221 0.000 0.982 184 V HN 0.422 nan 8.190 nan 0.000 0.443 185 V N 3.904 123.960 119.914 0.237 0.000 2.444 185 V HA 0.488 4.614 4.120 0.010 0.000 0.294 185 V C 0.027 176.258 176.094 0.227 0.000 1.022 185 V CA -0.350 62.039 62.300 0.148 0.000 0.850 185 V CB 2.024 33.905 31.823 0.097 0.000 0.992 185 V HN 0.903 nan 8.190 nan 0.000 0.426 186 T N 3.646 118.259 114.554 0.097 0.000 2.779 186 T HA 0.762 5.119 4.350 0.010 0.000 0.280 186 T C 0.254 175.066 174.700 0.186 0.000 0.987 186 T CA -0.418 61.795 62.100 0.188 0.000 0.966 186 T CB 1.626 70.545 68.868 0.085 0.000 0.933 186 T HN 1.002 nan 8.240 nan 0.000 0.442 187 G N 2.362 111.348 108.800 0.311 0.000 2.659 187 G HA2 0.562 4.528 3.960 0.010 0.000 0.296 187 G HA3 0.562 4.528 3.960 0.010 0.000 0.296 187 G C -0.682 174.322 174.900 0.174 0.000 1.369 187 G CA -1.069 44.003 45.100 -0.046 0.000 0.937 187 G HN 0.724 nan 8.290 nan 0.000 0.485 188 N N -0.639 118.055 118.700 -0.010 0.000 2.424 188 N HA 0.132 4.879 4.740 0.010 0.000 0.257 188 N C 0.686 176.393 175.510 0.329 0.000 1.250 188 N CA -0.485 52.615 53.050 0.084 0.000 0.946 188 N CB 0.614 39.065 38.487 -0.061 0.000 1.175 188 N HN 0.380 nan 8.380 nan 0.000 0.477 189 Y N -0.652 119.835 120.300 0.313 0.000 2.207 189 Y HA -0.066 4.490 4.550 0.010 0.000 0.287 189 Y C 2.528 178.601 175.900 0.289 0.000 1.156 189 Y CA 1.106 59.474 58.100 0.447 0.000 1.182 189 Y CB -0.634 38.000 38.460 0.290 0.000 0.979 189 Y HN 0.647 nan 8.280 nan 0.000 0.521 190 R N 0.198 120.854 120.500 0.260 0.000 2.073 190 R HA -0.149 4.198 4.340 0.010 0.000 0.234 190 R C 2.402 178.729 176.300 0.044 0.000 1.134 190 R CA 1.267 57.418 56.100 0.085 0.000 0.952 190 R CB -0.364 29.933 30.300 -0.005 0.000 0.850 190 R HN 0.269 nan 8.270 nan 0.000 0.433 191 A N 0.284 123.048 122.820 -0.093 0.000 1.908 191 A HA -0.205 4.122 4.320 0.010 0.000 0.218 191 A C 1.918 179.441 177.584 -0.102 0.000 1.181 191 A CA 1.520 53.339 52.037 -0.365 0.000 0.627 191 A CB -1.072 17.370 19.000 -0.930 0.000 0.818 191 A HN 0.597 nan 8.150 nan 0.000 0.445 192 W N -0.442 121.047 121.300 0.314 0.000 2.358 192 W HA -0.105 4.561 4.660 0.011 0.000 0.303 192 W C 2.664 179.467 176.519 0.473 0.000 1.208 192 W CA 1.271 58.962 57.345 0.575 0.000 1.274 192 W CB -0.191 29.626 29.460 0.596 0.000 1.138 192 W HN 0.240 nan 8.180 nan 0.000 0.515 193 R N -0.785 120.067 120.500 0.586 0.000 2.091 193 R HA -0.233 4.113 4.340 0.010 0.000 0.238 193 R C 1.916 178.415 176.300 0.331 0.000 1.136 193 R CA 1.986 58.330 56.100 0.407 0.000 0.959 193 R CB -0.948 29.483 30.300 0.219 0.000 0.856 193 R HN 0.285 nan 8.270 nan 0.000 0.437 194 H N -0.091 119.088 119.070 0.182 0.000 2.387 194 H HA -0.149 4.413 4.556 0.010 0.000 0.299 194 H C 1.725 177.168 175.328 0.192 0.000 1.090 194 H CA 1.692 57.829 56.048 0.149 0.000 1.332 194 H CB -0.161 29.661 29.762 0.100 0.000 1.386 194 H HN 0.193 nan 8.280 nan 0.000 0.516 195 F N 0.702 120.713 119.950 0.101 0.000 2.102 195 F HA -0.159 4.374 4.527 0.009 0.000 0.298 195 F C 1.848 177.615 175.800 -0.055 0.000 1.105 195 F CA 1.180 59.144 58.000 -0.060 0.000 1.239 195 F CB -0.401 38.689 39.000 0.149 0.000 0.991 195 F HN 0.142 nan 8.300 nan 0.000 0.474 196 I N 1.270 121.753 120.570 -0.144 0.000 2.127 196 I HA -0.270 3.906 4.170 0.010 0.000 0.241 196 I C 2.838 178.795 176.117 -0.266 0.000 1.075 196 I CA 1.500 62.576 61.300 -0.372 0.000 1.334 196 I CB -2.331 35.343 38.000 -0.542 0.000 1.040 196 I HN 0.257 nan 8.210 nan 0.000 0.405 197 A N 0.807 123.596 122.820 -0.051 0.000 1.917 197 A HA -0.221 4.106 4.320 0.010 0.000 0.219 197 A C 2.346 179.895 177.584 -0.060 0.000 1.182 197 A CA 1.857 53.939 52.037 0.075 0.000 0.633 197 A CB -0.468 18.619 19.000 0.145 0.000 0.819 197 A HN 0.308 nan 8.150 nan 0.000 0.448 198 M N -1.214 118.272 119.600 -0.191 0.000 2.123 198 M HA -0.004 4.482 4.480 0.010 0.000 0.263 198 M C 1.712 177.949 176.300 -0.104 0.000 1.069 198 M CA 1.258 56.480 55.300 -0.130 0.000 1.133 198 M CB -0.923 31.615 32.600 -0.103 0.000 1.356 198 M HN 0.247 nan 8.290 nan 0.000 0.415 199 R N -0.531 119.812 120.500 -0.262 0.000 2.362 199 R HA 0.332 4.679 4.340 0.010 0.000 0.227 199 R C 1.250 177.398 176.300 -0.254 0.000 0.905 199 R CA 0.414 56.358 56.100 -0.259 0.000 1.067 199 R CB -0.369 29.666 30.300 -0.442 0.000 1.078 199 R HN 0.272 nan 8.270 nan 0.000 0.516 200 A N 1.008 123.687 122.820 -0.236 0.000 2.387 200 A HA 0.120 4.446 4.320 0.010 0.000 0.234 200 A C 0.895 178.430 177.584 -0.082 0.000 1.253 200 A CA -0.123 51.815 52.037 -0.166 0.000 0.894 200 A CB 0.077 18.966 19.000 -0.185 0.000 0.963 200 A HN 0.202 nan 8.150 nan 0.000 0.508 201 S N -0.100 115.567 115.700 -0.055 0.000 2.669 201 S HA 0.211 4.687 4.470 0.010 0.000 0.270 201 S C 0.890 175.435 174.600 -0.091 0.000 1.225 201 S CA 0.253 58.434 58.200 -0.031 0.000 0.991 201 S CB 0.797 64.029 63.200 0.053 0.000 0.987 201 S HN 0.508 nan 8.310 nan 0.000 0.552 202 E N -0.078 119.999 120.200 -0.205 0.000 2.409 202 E HA -0.166 4.190 4.350 0.010 0.000 0.198 202 E C 0.928 177.337 176.600 -0.317 0.000 1.024 202 E CA 0.941 57.176 56.400 -0.274 0.000 0.861 202 E CB -0.495 29.011 29.700 -0.324 0.000 0.788 202 E HN 0.801 nan 8.360 nan 0.000 0.521 203 H N 0.980 120.047 119.070 -0.005 0.000 2.535 203 H HA 0.280 4.842 4.556 0.010 0.000 0.273 203 H C 0.879 176.205 175.328 -0.003 0.000 0.983 203 H CA 0.622 56.669 56.048 -0.001 0.000 1.238 203 H CB 0.014 29.778 29.762 0.004 0.000 1.412 203 H HN 0.233 nan 8.280 nan 0.000 0.562 204 A N 1.696 124.553 122.820 0.061 0.000 2.407 204 A HA 0.021 4.348 4.320 0.010 0.000 0.248 204 A C 0.344 177.937 177.584 0.014 0.000 1.082 204 A CA -0.471 51.587 52.037 0.035 0.000 0.785 204 A CB 0.314 19.312 19.000 -0.003 0.000 1.020 204 A HN 0.169 nan 8.150 nan 0.000 0.489 205 D N 0.904 121.317 120.400 0.021 0.000 2.548 205 D HA -0.028 4.618 4.640 0.010 0.000 0.231 205 D C 1.629 177.926 176.300 -0.005 0.000 1.142 205 D CA 0.749 54.755 54.000 0.010 0.000 0.866 205 D CB 0.835 41.646 40.800 0.018 0.000 1.190 205 D HN 0.468 nan 8.370 nan 0.000 0.469 206 V N 1.660 121.567 119.914 -0.012 0.000 2.626 206 V HA -0.143 3.983 4.120 0.010 0.000 0.252 206 V C 2.085 178.166 176.094 -0.022 0.000 1.067 206 V CA 1.675 63.962 62.300 -0.022 0.000 1.081 206 V CB -0.583 31.227 31.823 -0.023 0.000 0.686 206 V HN 0.617 nan 8.190 nan 0.000 0.468 207 E N 0.335 120.528 120.200 -0.012 0.000 2.015 207 E HA -0.216 4.141 4.350 0.010 0.000 0.191 207 E C 2.113 178.712 176.600 -0.001 0.000 0.991 207 E CA 1.762 58.156 56.400 -0.010 0.000 0.802 207 E CB -0.173 29.523 29.700 -0.006 0.000 0.759 207 E HN 0.596 nan 8.360 nan 0.000 0.447 208 I N 1.111 121.691 120.570 0.017 0.000 2.361 208 I HA -0.243 3.934 4.170 0.010 0.000 0.251 208 I C 2.484 178.589 176.117 -0.019 0.000 1.133 208 I CA 1.265 62.592 61.300 0.045 0.000 1.413 208 I CB -0.124 37.926 38.000 0.083 0.000 1.073 208 I HN -0.006 nan 8.210 nan 0.000 0.424 209 R N 0.645 121.118 120.500 -0.046 0.000 2.092 209 R HA -0.212 4.135 4.340 0.010 0.000 0.231 209 R C 2.513 178.762 176.300 -0.084 0.000 1.119 209 R CA 1.745 57.792 56.100 -0.088 0.000 0.970 209 R CB -0.307 29.951 30.300 -0.070 0.000 0.864 209 R HN 0.468 nan 8.270 nan 0.000 0.440 210 R N 0.133 120.599 120.500 -0.057 0.000 2.090 210 R HA -0.085 4.261 4.340 0.010 0.000 0.228 210 R C 2.066 178.326 176.300 -0.066 0.000 1.110 210 R CA 1.341 57.405 56.100 -0.061 0.000 0.973 210 R CB -0.709 29.561 30.300 -0.050 0.000 0.869 210 R HN 0.275 nan 8.270 nan 0.000 0.440 211 L N 1.021 122.221 121.223 -0.038 0.000 2.042 211 L HA -0.060 4.286 4.340 0.010 0.000 0.210 211 L C 2.385 179.257 176.870 0.004 0.000 1.076 211 L CA 2.188 57.021 54.840 -0.011 0.000 0.749 211 L CB -0.912 41.194 42.059 0.077 0.000 0.893 211 L HN 0.361 nan 8.230 nan 0.000 0.432 212 A N -0.309 122.481 122.820 -0.050 0.000 1.877 212 A HA -0.188 4.138 4.320 0.010 0.000 0.216 212 A C 2.291 179.783 177.584 -0.154 0.000 1.186 212 A CA 2.168 54.098 52.037 -0.177 0.000 0.620 212 A CB -0.884 17.829 19.000 -0.479 0.000 0.822 212 A HN 0.519 nan 8.150 nan 0.000 0.443 213 I N -0.873 119.608 120.570 -0.149 0.000 2.315 213 I HA -0.194 3.982 4.170 0.010 0.000 0.248 213 I C 2.554 178.582 176.117 -0.147 0.000 1.117 213 I CA 1.627 62.843 61.300 -0.140 0.000 1.404 213 I CB -0.235 37.703 38.000 -0.104 0.000 1.071 213 I HN 0.359 nan 8.210 nan 0.000 0.419 214 E N 0.812 120.922 120.200 -0.150 0.000 2.072 214 E HA -0.172 4.184 4.350 0.010 0.000 0.191 214 E C 2.262 178.695 176.600 -0.279 0.000 0.985 214 E CA 1.492 57.781 56.400 -0.185 0.000 0.801 214 E CB -0.298 29.295 29.700 -0.178 0.000 0.750 214 E HN 0.445 nan 8.360 nan 0.000 0.452 215 C N 0.323 119.423 119.300 -0.333 0.000 2.432 215 C HA -0.097 4.370 4.460 0.010 0.000 0.277 215 C C 2.588 177.340 174.990 -0.397 0.000 1.249 215 C CA 0.751 59.453 59.018 -0.528 0.000 1.725 215 C CB -1.240 26.219 27.740 -0.468 0.000 2.028 215 C HN 0.524 nan 8.230 nan 0.000 0.477 216 L N 1.631 122.675 121.223 -0.297 0.000 2.021 216 L HA -0.208 4.138 4.340 0.010 0.000 0.215 216 L C 2.563 179.254 176.870 -0.299 0.000 1.074 216 L CA 1.966 56.608 54.840 -0.330 0.000 0.760 216 L CB -0.750 41.156 42.059 -0.255 0.000 0.889 216 L HN 0.272 nan 8.230 nan 0.000 0.433 217 R N -1.291 119.084 120.500 -0.209 0.000 2.115 217 R HA -0.079 4.268 4.340 0.010 0.000 0.226 217 R C 2.277 178.489 176.300 -0.146 0.000 1.100 217 R CA 1.393 57.407 56.100 -0.143 0.000 0.980 217 R CB -0.208 30.031 30.300 -0.103 0.000 0.875 217 R HN 0.601 nan 8.270 nan 0.000 0.445 218 Q N 0.251 119.950 119.800 -0.169 0.000 2.083 218 Q HA -0.073 4.274 4.340 0.010 0.000 0.198 218 Q C 2.160 178.069 176.000 -0.151 0.000 0.969 218 Q CA 1.002 56.747 55.803 -0.096 0.000 0.838 218 Q CB 0.033 28.773 28.738 0.003 0.000 0.900 218 Q HN 0.310 nan 8.270 nan 0.000 0.436 219 L N 0.385 121.408 121.223 -0.334 0.000 2.083 219 L HA -0.174 4.172 4.340 0.010 0.000 0.209 219 L C 2.471 179.012 176.870 -0.548 0.000 1.083 219 L CA 1.090 55.555 54.840 -0.624 0.000 0.752 219 L CB -0.518 40.761 42.059 -1.301 0.000 0.899 219 L HN 0.182 nan 8.230 nan 0.000 0.433 220 A N -0.239 122.340 122.820 -0.402 0.000 2.019 220 A HA -0.143 4.183 4.320 0.010 0.000 0.219 220 A C 2.487 180.049 177.584 -0.037 0.000 1.164 220 A CA 1.640 53.616 52.037 -0.101 0.000 0.644 220 A CB -0.599 18.387 19.000 -0.023 0.000 0.805 220 A HN 0.411 nan 8.150 nan 0.000 0.449 221 A N -0.653 122.128 122.820 -0.065 0.000 1.897 221 A HA 0.084 4.410 4.320 0.010 0.000 0.215 221 A C 2.172 179.756 177.584 -0.001 0.000 1.181 221 A CA 1.533 53.558 52.037 -0.020 0.000 0.620 221 A CB -0.732 18.256 19.000 -0.021 0.000 0.821 221 A HN 0.348 nan 8.150 nan 0.000 0.443 222 V N -1.051 118.851 119.914 -0.020 0.000 2.358 222 V HA 0.028 4.154 4.120 0.010 0.000 0.246 222 V C 1.560 177.695 176.094 0.067 0.000 1.047 222 V CA 1.679 63.994 62.300 0.025 0.000 1.035 222 V CB -0.628 31.206 31.823 0.017 0.000 0.658 222 V HN 0.646 nan 8.190 nan 0.000 0.452 223 A N -0.944 121.904 122.820 0.047 0.000 3.370 223 A HA 0.572 4.898 4.320 0.010 0.000 0.295 223 A C -1.742 175.931 177.584 0.149 0.000 1.030 223 A CA -0.718 51.373 52.037 0.090 0.000 0.883 223 A CB 0.382 19.349 19.000 -0.055 0.000 1.191 223 A HN 0.281 nan 8.150 nan 0.000 0.507 224 P HA -0.204 nan 4.420 nan 0.000 0.217 224 P C 1.674 179.055 177.300 0.135 0.000 1.148 224 P CA 2.144 65.320 63.100 0.126 0.000 0.828 224 P CB 0.294 32.047 31.700 0.088 0.000 0.783 225 A N -0.808 122.077 122.820 0.108 0.000 1.970 225 A HA -0.065 4.261 4.320 0.010 0.000 0.216 225 A C 2.249 179.858 177.584 0.041 0.000 1.170 225 A CA 1.208 53.295 52.037 0.084 0.000 0.645 225 A CB -1.431 17.625 19.000 0.094 0.000 0.816 225 A HN 0.054 nan 8.150 nan 0.000 0.447 226 V N -1.763 118.145 119.914 -0.010 0.000 2.667 226 V HA -0.130 3.996 4.120 0.010 0.000 0.252 226 V C 1.627 177.444 176.094 -0.461 0.000 1.065 226 V CA 1.547 63.699 62.300 -0.247 0.000 1.083 226 V CB -0.797 30.746 31.823 -0.466 0.000 0.692 226 V HN 0.589 nan 8.190 nan 0.000 0.468 227 F N -0.797 119.195 119.950 0.072 0.000 2.706 227 F HA 0.476 5.009 4.527 0.010 0.000 0.313 227 F C 2.032 177.969 175.800 0.229 0.000 1.096 227 F CA 0.443 58.563 58.000 0.199 0.000 1.219 227 F CB -0.226 38.830 39.000 0.093 0.000 1.051 227 F HN 0.005 nan 8.300 nan 0.000 0.568 228 A N 0.659 123.612 122.820 0.222 0.000 1.972 228 A HA -0.209 4.117 4.320 0.010 0.000 0.219 228 A C 2.019 179.661 177.584 0.096 0.000 1.169 228 A CA 1.941 54.068 52.037 0.150 0.000 0.635 228 A CB -0.757 18.299 19.000 0.093 0.000 0.810 228 A HN 0.465 nan 8.150 nan 0.000 0.446 229 D N -1.152 119.259 120.400 0.018 0.000 2.384 229 D HA -0.097 4.550 4.640 0.010 0.000 0.222 229 D C -0.091 176.081 176.300 -0.214 0.000 0.976 229 D CA 0.241 54.171 54.000 -0.117 0.000 0.915 229 D CB -0.352 40.322 40.800 -0.210 0.000 0.896 229 D HN 0.355 nan 8.370 nan 0.000 0.523 230 F N 1.264 121.252 119.950 0.064 0.000 2.396 230 F HA 0.307 4.840 4.527 0.011 0.000 0.343 230 F C 0.901 176.727 175.800 0.043 0.000 1.104 230 F CA -0.404 57.632 58.000 0.060 0.000 1.161 230 F CB 1.098 40.155 39.000 0.094 0.000 1.146 230 F HN -0.295 nan 8.300 nan 0.000 0.522 231 E N 2.708 123.035 120.200 0.211 0.000 2.191 231 E HA 0.329 4.686 4.350 0.010 0.000 0.263 231 E C -0.957 175.708 176.600 0.108 0.000 0.881 231 E CA -0.625 55.848 56.400 0.122 0.000 0.757 231 E CB 2.170 31.908 29.700 0.064 0.000 1.147 231 E HN 0.213 nan 8.360 nan 0.000 0.414 232 V N 2.955 122.914 119.914 0.074 0.000 2.530 232 V HA 0.382 4.509 4.120 0.010 0.000 0.282 232 V C 0.448 176.557 176.094 0.024 0.000 1.048 232 V CA 0.156 62.480 62.300 0.039 0.000 0.997 232 V CB 1.252 33.084 31.823 0.015 0.000 0.987 232 V HN 0.597 nan 8.190 nan 0.000 0.477 233 T N 2.848 117.410 114.554 0.013 0.000 2.956 233 T HA 0.318 4.674 4.350 0.010 0.000 0.312 233 T C -0.333 174.364 174.700 -0.006 0.000 1.151 233 T CA -0.309 61.795 62.100 0.006 0.000 1.024 233 T CB 1.953 70.828 68.868 0.011 0.000 1.140 233 T HN 0.752 nan 8.240 nan 0.000 0.473 234 T N 2.786 117.336 114.554 -0.008 0.000 2.918 234 T HA 0.744 5.100 4.350 0.010 0.000 0.283 234 T C -0.448 174.242 174.700 -0.016 0.000 1.001 234 T CA -0.509 61.583 62.100 -0.013 0.000 1.041 234 T CB 0.217 69.079 68.868 -0.011 0.000 1.028 234 T HN 0.298 nan 8.240 nan 0.000 0.511 235 L N 2.650 123.861 121.223 -0.021 0.000 2.330 235 L HA 0.495 4.841 4.340 0.010 0.000 0.271 235 L C 1.819 178.677 176.870 -0.019 0.000 1.013 235 L CA -1.072 53.754 54.840 -0.024 0.000 0.816 235 L CB 1.335 43.374 42.059 -0.034 0.000 1.287 235 L HN 0.846 nan 8.230 nan 0.000 0.435 236 A N 1.421 124.230 122.820 -0.018 0.000 1.984 236 A HA -0.337 3.989 4.320 0.010 0.000 0.224 236 A C 1.516 179.091 177.584 -0.014 0.000 1.256 236 A CA 2.807 54.836 52.037 -0.014 0.000 0.679 236 A CB -1.391 17.601 19.000 -0.014 0.000 0.829 236 A HN 0.954 nan 8.150 nan 0.000 0.483 237 D N -2.887 117.502 120.400 -0.017 0.000 2.342 237 D HA 0.392 5.038 4.640 0.010 0.000 0.221 237 D C 1.674 177.964 176.300 -0.016 0.000 1.101 237 D CA 1.112 55.103 54.000 -0.016 0.000 0.837 237 D CB -0.700 40.090 40.800 -0.017 0.000 0.938 237 D HN 1.706 nan 8.370 nan 0.000 0.508 238 G N -0.599 108.191 108.800 -0.016 0.000 2.225 238 G HA2 -0.205 3.761 3.960 0.010 0.000 0.254 238 G HA3 -0.205 3.761 3.960 0.010 0.000 0.254 238 G C 0.935 175.824 174.900 -0.020 0.000 0.988 238 G CA 0.835 45.926 45.100 -0.016 0.000 0.625 238 G HN 1.054 nan 8.290 nan 0.000 0.527 239 T N 0.737 115.277 114.554 -0.023 0.000 2.847 239 T HA 0.571 4.928 4.350 0.010 0.000 0.279 239 T C 0.190 174.871 174.700 -0.031 0.000 0.984 239 T CA 0.252 62.335 62.100 -0.028 0.000 0.988 239 T CB 0.812 69.661 68.868 -0.032 0.000 1.040 239 T HN 0.357 nan 8.240 nan 0.000 0.528 240 E N 0.548 120.727 120.200 -0.035 0.000 2.222 240 E HA 0.599 4.955 4.350 0.010 0.000 0.267 240 E C -0.737 175.839 176.600 -0.041 0.000 0.963 240 E CA -1.055 55.325 56.400 -0.034 0.000 0.837 240 E CB 1.965 31.646 29.700 -0.033 0.000 1.183 240 E HN 0.552 nan 8.360 nan 0.000 0.403 241 V N -2.467 117.427 119.914 -0.032 0.000 3.001 241 V HA 0.918 5.044 4.120 0.010 0.000 0.314 241 V C -0.825 175.266 176.094 -0.005 0.000 1.099 241 V CA -1.079 61.202 62.300 -0.031 0.000 0.989 241 V CB 1.645 33.447 31.823 -0.035 0.000 1.040 241 V HN 0.755 nan 8.190 nan 0.000 0.434 242 A N 2.020 124.844 122.820 0.007 0.000 2.335 242 A HA 0.949 5.275 4.320 0.010 0.000 0.304 242 A C -0.077 177.611 177.584 0.173 0.000 1.118 242 A CA 0.046 52.129 52.037 0.077 0.000 0.757 242 A CB 1.324 20.328 19.000 0.007 0.000 1.188 242 A HN 1.773 nan 8.150 nan 0.000 0.460 243 T N -1.187 113.506 114.554 0.231 0.000 2.896 243 T HA 0.808 5.164 4.350 0.010 0.000 0.297 243 T C -0.424 174.345 174.700 0.116 0.000 1.108 243 T CA -0.531 61.693 62.100 0.206 0.000 1.004 243 T CB 1.744 70.662 68.868 0.085 0.000 1.159 243 T HN 1.247 nan 8.240 nan 0.000 0.499 244 S N 0.864 116.516 115.700 -0.081 0.000 2.536 244 S HA 0.618 5.095 4.470 0.010 0.000 0.287 244 S C -1.920 172.582 174.600 -0.163 0.000 1.101 244 S CA -1.578 56.426 58.200 -0.327 0.000 0.950 244 S CB 1.457 64.122 63.200 -0.891 0.000 1.056 244 S HN 0.719 nan 8.310 nan 0.000 0.481 245 P HA 0.153 nan 4.420 nan 0.000 0.239 245 P C -0.298 176.965 177.300 -0.061 0.000 1.184 245 P CA 0.519 63.578 63.100 -0.068 0.000 0.760 245 P CB -0.149 31.521 31.700 -0.050 0.000 0.884 246 L N 0.000 121.160 121.223 -0.106 0.000 2.949 246 L HA 0.000 4.346 4.340 0.010 0.000 0.249 246 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 246 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502