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 2opb_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWALRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.304 177.300 0.007 0.000 1.155 14 P CA 0.000 63.105 63.100 0.008 0.000 0.800 14 P CB 0.000 31.704 31.700 0.007 0.000 0.726 15 D N -0.646 119.757 120.400 0.004 0.000 2.278 15 D HA 0.480 5.120 4.640 -0.001 0.000 0.245 15 D C 0.447 176.744 176.300 -0.005 0.000 1.052 15 D CA -0.121 53.880 54.000 0.002 0.000 0.834 15 D CB 1.821 42.622 40.800 0.002 0.000 1.194 15 D HN 0.367 nan 8.370 nan 0.000 0.481 16 S N 2.038 117.733 115.700 -0.009 0.000 2.545 16 S HA 0.124 4.593 4.470 -0.001 0.000 0.232 16 S C 2.015 176.587 174.600 -0.047 0.000 1.070 16 S CA 0.492 58.673 58.200 -0.031 0.000 0.923 16 S CB -0.106 63.079 63.200 -0.025 0.000 0.806 16 S HN 0.400 nan 8.310 nan 0.000 0.506 17 A N 3.632 126.438 122.820 -0.023 0.000 1.915 17 A HA -0.045 4.275 4.320 -0.001 0.000 0.220 17 A C 0.053 177.627 177.584 -0.017 0.000 1.198 17 A CA 2.135 54.163 52.037 -0.016 0.000 0.647 17 A CB -2.076 16.927 19.000 0.003 0.000 0.825 17 A HN 0.513 nan 8.150 nan 0.000 0.456 18 P HA -0.158 nan 4.420 nan 0.000 0.210 18 P C 1.858 179.151 177.300 -0.011 0.000 1.185 18 P CA 1.919 65.016 63.100 -0.005 0.000 0.924 18 P CB -0.528 31.171 31.700 -0.002 0.000 0.786 19 G N -0.499 108.287 108.800 -0.024 0.000 2.476 19 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 19 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 19 G C 1.580 176.452 174.900 -0.046 0.000 1.164 19 G CA 0.943 46.027 45.100 -0.027 0.000 0.768 19 G HN 0.330 nan 8.290 nan 0.000 0.560 20 Q N 0.139 119.872 119.800 -0.111 0.000 2.112 20 Q HA -0.112 4.227 4.340 -0.001 0.000 0.206 20 Q C 2.999 178.986 176.000 -0.021 0.000 0.987 20 Q CA 1.416 57.127 55.803 -0.153 0.000 0.858 20 Q CB -0.310 28.300 28.738 -0.213 0.000 0.905 20 Q HN 0.508 nan 8.270 nan 0.000 0.420 21 A N 0.776 123.598 122.820 0.004 0.000 1.972 21 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 21 A C 2.227 179.842 177.584 0.053 0.000 1.169 21 A CA 1.440 53.502 52.037 0.042 0.000 0.635 21 A CB -0.631 18.391 19.000 0.037 0.000 0.810 21 A HN 0.413 nan 8.150 nan 0.000 0.446 22 A N -0.469 122.373 122.820 0.037 0.000 1.845 22 A HA 0.007 4.327 4.320 -0.001 0.000 0.215 22 A C 2.227 179.852 177.584 0.069 0.000 1.195 22 A CA 1.719 53.783 52.037 0.044 0.000 0.616 22 A CB -1.124 17.895 19.000 0.032 0.000 0.832 22 A HN 0.345 nan 8.150 nan 0.000 0.443 23 V N -0.031 119.934 119.914 0.085 0.000 2.214 23 V HA -0.335 3.785 4.120 -0.001 0.000 0.247 23 V C 3.100 179.312 176.094 0.197 0.000 1.051 23 V CA 2.414 64.809 62.300 0.158 0.000 1.003 23 V CB -1.361 30.572 31.823 0.183 0.000 0.635 23 V HN 0.669 nan 8.190 nan 0.000 0.447 24 A N -0.864 122.012 122.820 0.094 0.000 1.954 24 A HA -0.354 3.966 4.320 -0.001 0.000 0.222 24 A C 2.543 180.273 177.584 0.244 0.000 1.199 24 A CA 2.936 55.042 52.037 0.115 0.000 0.657 24 A CB -1.019 18.081 19.000 0.166 0.000 0.823 24 A HN 0.567 nan 8.150 nan 0.000 0.463 25 S N -0.833 114.967 115.700 0.167 0.000 2.368 25 S HA 0.056 4.525 4.470 -0.001 0.000 0.224 25 S C 2.082 176.754 174.600 0.119 0.000 1.029 25 S CA 1.382 59.664 58.200 0.137 0.000 0.988 25 S CB -0.466 62.787 63.200 0.088 0.000 0.838 25 S HN 0.941 nan 8.310 nan 0.000 0.462 26 A N -0.788 122.082 122.820 0.084 0.000 2.121 26 A HA 0.111 4.431 4.320 -0.001 0.000 0.218 26 A C 1.543 179.109 177.584 -0.029 0.000 1.154 26 A CA 0.814 52.847 52.037 -0.007 0.000 0.679 26 A CB -0.688 18.262 19.000 -0.084 0.000 0.795 26 A HN 0.727 nan 8.150 nan 0.000 0.458 27 Y N -0.752 119.613 120.300 0.108 0.000 2.457 27 Y HA 0.061 4.611 4.550 -0.000 0.000 0.263 27 Y C 1.873 177.900 175.900 0.212 0.000 1.164 27 Y CA 0.177 58.370 58.100 0.154 0.000 1.274 27 Y CB 0.575 39.079 38.460 0.073 0.000 1.097 27 Y HN 0.262 nan 8.280 nan 0.000 0.523 28 Q N -0.128 119.845 119.800 0.289 0.000 2.403 28 Q HA 0.086 4.425 4.340 -0.001 0.000 0.203 28 Q C 1.144 177.250 176.000 0.177 0.000 0.932 28 Q CA 0.541 56.478 55.803 0.224 0.000 0.945 28 Q CB 0.334 29.171 28.738 0.164 0.000 1.045 28 Q HN 0.397 nan 8.270 nan 0.000 0.511 29 R N -0.836 119.766 120.500 0.170 0.000 2.437 29 R HA 0.173 4.513 4.340 -0.001 0.000 0.257 29 R C -0.106 176.275 176.300 0.135 0.000 0.927 29 R CA -0.371 55.795 56.100 0.109 0.000 1.078 29 R CB 0.131 30.456 30.300 0.042 0.000 1.161 29 R HN 0.058 nan 8.270 nan 0.000 0.529 30 F N 2.423 122.418 119.950 0.075 0.000 2.504 30 F HA 0.053 4.579 4.527 -0.001 0.000 0.369 30 F C 0.238 176.103 175.800 0.109 0.000 1.082 30 F CA 0.118 58.181 58.000 0.104 0.000 1.216 30 F CB 0.593 39.736 39.000 0.239 0.000 1.108 30 F HN -0.113 nan 8.300 nan 0.000 0.554 31 E N 8.353 128.333 120.200 -0.365 0.000 2.173 31 E HA 0.178 4.527 4.350 -0.001 0.000 0.249 31 E C -1.869 174.564 176.600 -0.278 0.000 0.923 31 E CA -1.776 54.508 56.400 -0.194 0.000 0.754 31 E CB 1.143 30.779 29.700 -0.108 0.000 1.177 31 E HN 0.460 nan 8.360 nan 0.000 0.430 32 P HA -0.303 nan 4.420 nan 0.000 0.222 32 P C 1.289 178.625 177.300 0.061 0.000 1.159 32 P CA 1.260 64.395 63.100 0.059 0.000 0.920 32 P CB 0.270 32.077 31.700 0.178 0.000 0.793 33 R N -0.961 119.567 120.500 0.047 0.000 2.073 33 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 33 R C 2.262 178.579 176.300 0.030 0.000 1.134 33 R CA 1.818 57.952 56.100 0.057 0.000 0.952 33 R CB -1.615 28.723 30.300 0.063 0.000 0.850 33 R HN 0.184 nan 8.270 nan 0.000 0.433 34 A N 0.221 123.037 122.820 -0.006 0.000 1.908 34 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 34 A C 2.112 179.695 177.584 -0.001 0.000 1.181 34 A CA 1.466 53.494 52.037 -0.014 0.000 0.627 34 A CB -0.859 18.115 19.000 -0.043 0.000 0.818 34 A HN 0.428 nan 8.150 nan 0.000 0.445 35 Y N 0.631 120.835 120.300 -0.159 0.000 2.097 35 Y HA -0.209 4.340 4.550 -0.001 0.000 0.282 35 Y C 1.996 177.883 175.900 -0.022 0.000 1.152 35 Y CA 2.053 60.097 58.100 -0.093 0.000 1.136 35 Y CB -0.401 37.982 38.460 -0.129 0.000 0.975 35 Y HN 0.222 nan 8.280 nan 0.000 0.498 36 L N -0.205 121.019 121.223 0.001 0.000 2.127 36 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 36 L C 2.740 179.515 176.870 -0.160 0.000 1.089 36 L CA 1.551 56.255 54.840 -0.227 0.000 0.757 36 L CB -0.551 41.185 42.059 -0.539 0.000 0.899 36 L HN 0.192 nan 8.230 nan 0.000 0.434 37 R N 0.350 120.813 120.500 -0.061 0.000 2.057 37 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 37 R C 2.148 178.397 176.300 -0.085 0.000 1.136 37 R CA 1.519 57.610 56.100 -0.016 0.000 0.952 37 R CB -0.056 30.248 30.300 0.006 0.000 0.848 37 R HN 0.385 nan 8.270 nan 0.000 0.430 38 N N 0.759 119.381 118.700 -0.130 0.000 2.205 38 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 38 N C 1.006 176.340 175.510 -0.293 0.000 1.015 38 N CA 1.191 54.141 53.050 -0.166 0.000 0.862 38 N CB -0.269 38.143 38.487 -0.125 0.000 0.986 38 N HN 0.339 nan 8.380 nan 0.000 0.429 39 N N -0.930 117.495 118.700 -0.459 0.000 2.510 39 N HA 0.064 4.804 4.740 -0.001 0.000 0.186 39 N C 0.545 175.626 175.510 -0.715 0.000 1.051 39 N CA 0.463 53.064 53.050 -0.749 0.000 0.877 39 N CB 0.209 37.927 38.487 -1.281 0.000 1.183 39 N HN 0.300 nan 8.380 nan 0.000 0.443 40 Y N 0.310 120.448 120.300 -0.269 0.000 2.527 40 Y HA 0.501 5.051 4.550 -0.001 0.000 0.247 40 Y C 0.737 176.672 175.900 0.058 0.000 1.138 40 Y CA -0.524 57.488 58.100 -0.147 0.000 1.228 40 Y CB 0.829 39.036 38.460 -0.423 0.000 1.252 40 Y HN -0.078 nan 8.280 nan 0.000 0.531 41 A N 0.583 123.477 122.820 0.123 0.000 2.247 41 A HA 0.638 4.958 4.320 -0.001 0.000 0.313 41 A C -2.557 175.043 177.584 0.025 0.000 1.109 41 A CA -1.789 50.318 52.037 0.117 0.000 0.890 41 A CB 0.114 19.166 19.000 0.087 0.000 1.239 41 A HN -0.115 nan 8.150 nan 0.000 0.506 42 P HA 0.138 nan 4.420 nan 0.000 0.271 42 P C -1.773 175.506 177.300 -0.034 0.000 1.233 42 P CA -0.710 62.378 63.100 -0.020 0.000 0.789 42 P CB 0.234 31.924 31.700 -0.017 0.000 0.951 43 P HA 0.056 nan 4.420 nan 0.000 0.231 43 P C 1.015 178.279 177.300 -0.059 0.000 1.168 43 P CA 1.054 64.142 63.100 -0.020 0.000 0.779 43 P CB 0.378 32.086 31.700 0.014 0.000 0.844 44 R N 0.050 120.486 120.500 -0.108 0.000 2.092 44 R HA 0.007 4.347 4.340 -0.001 0.000 0.231 44 R C 2.357 178.594 176.300 -0.105 0.000 1.119 44 R CA 1.501 57.514 56.100 -0.146 0.000 0.970 44 R CB -0.899 29.265 30.300 -0.228 0.000 0.864 44 R HN 0.220 nan 8.270 nan 0.000 0.440 45 G N 0.685 109.456 108.800 -0.047 0.000 3.088 45 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.212 45 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.212 45 G C -0.221 174.613 174.900 -0.111 0.000 1.173 45 G CA -0.294 44.821 45.100 0.026 0.000 0.779 45 G HN 0.105 nan 8.290 nan 0.000 0.540 46 D N 0.926 121.263 120.400 -0.105 0.000 2.352 46 D HA 0.121 4.760 4.640 -0.001 0.000 0.245 46 D C 1.359 177.544 176.300 -0.191 0.000 1.224 46 D CA -0.349 53.579 54.000 -0.120 0.000 0.879 46 D CB 0.562 41.331 40.800 -0.052 0.000 1.057 46 D HN 0.090 nan 8.370 nan 0.000 0.491 47 L N 2.970 124.013 121.223 -0.299 0.000 2.591 47 L HA 0.051 4.390 4.340 -0.001 0.000 0.228 47 L C 1.985 178.655 176.870 -0.334 0.000 1.133 47 L CA -0.215 54.348 54.840 -0.462 0.000 0.880 47 L CB -0.008 41.606 42.059 -0.743 0.000 1.033 47 L HN 0.467 nan 8.230 nan 0.000 0.450 48 C N -0.367 118.835 119.300 -0.163 0.000 2.475 48 C HA -0.008 4.452 4.460 -0.001 0.000 0.279 48 C C 1.525 176.495 174.990 -0.032 0.000 1.322 48 C CA -0.188 58.788 59.018 -0.069 0.000 1.734 48 C CB -0.934 26.782 27.740 -0.041 0.000 2.005 48 C HN 0.530 nan 8.230 nan 0.000 0.495 49 N N 1.487 120.168 118.700 -0.031 0.000 2.431 49 N HA 0.107 4.846 4.740 -0.001 0.000 0.265 49 N C -1.744 173.780 175.510 0.024 0.000 1.184 49 N CA -1.483 51.573 53.050 0.010 0.000 0.943 49 N CB 0.909 39.421 38.487 0.041 0.000 1.080 49 N HN 0.136 nan 8.380 nan 0.000 0.477 50 P HA -0.036 nan 4.420 nan 0.000 0.222 50 P C -0.006 177.362 177.300 0.113 0.000 1.147 50 P CA 0.976 64.124 63.100 0.080 0.000 0.790 50 P CB 0.258 32.006 31.700 0.080 0.000 0.780 51 N N -0.686 118.085 118.700 0.118 0.000 2.322 51 N HA 0.070 4.810 4.740 -0.001 0.000 0.194 51 N C 1.092 176.746 175.510 0.241 0.000 1.126 51 N CA 0.265 53.422 53.050 0.178 0.000 0.845 51 N CB 0.079 38.647 38.487 0.136 0.000 0.976 51 N HN 0.117 nan 8.380 nan 0.000 0.475 52 G N -0.055 108.834 108.800 0.149 0.000 2.599 52 G HA2 0.197 4.156 3.960 -0.001 0.000 0.264 52 G HA3 0.197 4.156 3.960 -0.001 0.000 0.264 52 G C 0.959 175.813 174.900 -0.076 0.000 1.200 52 G CA -0.493 44.667 45.100 0.099 0.000 0.896 52 G HN 0.051 nan 8.290 nan 0.000 0.536 53 V N 1.262 121.040 119.914 -0.228 0.000 2.871 53 V HA 0.085 4.205 4.120 -0.001 0.000 0.256 53 V C 2.329 178.314 176.094 -0.181 0.000 1.082 53 V CA 2.460 64.399 62.300 -0.602 0.000 1.105 53 V CB -0.562 31.041 31.823 -0.366 0.000 0.713 53 V HN 0.806 nan 8.190 nan 0.000 0.473 54 G N 0.358 109.087 108.800 -0.118 0.000 2.464 54 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.214 54 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.214 54 G C -0.206 174.666 174.900 -0.046 0.000 1.218 54 G CA 1.030 46.085 45.100 -0.075 0.000 0.794 54 G HN 0.502 nan 8.290 nan 0.000 0.542 55 P HA -0.168 nan 4.420 nan 0.000 0.216 55 P C 1.296 178.635 177.300 0.064 0.000 1.153 55 P CA 1.235 64.340 63.100 0.009 0.000 0.858 55 P CB -0.095 31.618 31.700 0.022 0.000 0.789 56 W N 0.630 121.832 121.300 -0.163 0.000 2.335 56 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 56 W C 2.369 178.787 176.519 -0.169 0.000 1.213 56 W CA 2.418 59.648 57.345 -0.191 0.000 1.274 56 W CB -0.938 28.273 29.460 -0.416 0.000 1.148 56 W HN -0.135 nan 8.180 nan 0.000 0.498 57 A N 0.277 123.067 122.820 -0.049 0.000 1.873 57 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 57 A C 2.090 179.561 177.584 -0.189 0.000 1.186 57 A CA 1.826 53.747 52.037 -0.192 0.000 0.616 57 A CB -1.162 17.940 19.000 0.170 0.000 0.823 57 A HN 0.378 nan 8.150 nan 0.000 0.442 58 L N -0.895 120.327 121.223 -0.002 0.000 2.127 58 L HA -0.200 4.139 4.340 -0.001 0.000 0.211 58 L C 2.755 179.577 176.870 -0.080 0.000 1.089 58 L CA 1.782 56.657 54.840 0.058 0.000 0.757 58 L CB -0.479 41.694 42.059 0.189 0.000 0.899 58 L HN 0.519 nan 8.230 nan 0.000 0.434 59 R N -0.259 120.139 120.500 -0.170 0.000 2.062 59 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 59 R C 2.497 178.542 176.300 -0.425 0.000 1.136 59 R CA 2.017 57.978 56.100 -0.232 0.000 0.948 59 R CB -0.587 29.597 30.300 -0.193 0.000 0.845 59 R HN 0.312 nan 8.270 nan 0.000 0.430 60 C N 0.882 119.724 119.300 -0.764 0.000 2.398 60 C HA -0.108 4.351 4.460 -0.001 0.000 0.276 60 C C 2.648 177.075 174.990 -0.937 0.000 1.222 60 C CA 0.752 59.083 59.018 -1.144 0.000 1.746 60 C CB -1.088 25.376 27.740 -2.126 0.000 2.039 60 C HN 0.538 nan 8.230 nan 0.000 0.470 61 L N 1.010 121.845 121.223 -0.647 0.000 1.989 61 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 61 L C 2.907 179.727 176.870 -0.084 0.000 1.071 61 L CA 1.878 56.578 54.840 -0.234 0.000 0.749 61 L CB -0.885 41.170 42.059 -0.008 0.000 0.890 61 L HN 0.380 nan 8.230 nan 0.000 0.431 62 A N -0.274 122.501 122.820 -0.075 0.000 1.865 62 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 62 A C 2.189 179.733 177.584 -0.066 0.000 1.191 62 A CA 1.889 53.924 52.037 -0.004 0.000 0.623 62 A CB -0.691 18.293 19.000 -0.028 0.000 0.826 62 A HN 0.540 nan 8.150 nan 0.000 0.444 63 Q N -0.891 118.814 119.800 -0.158 0.000 2.135 63 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 63 Q C 2.159 178.028 176.000 -0.219 0.000 0.981 63 Q CA 1.867 57.577 55.803 -0.155 0.000 0.856 63 Q CB -0.626 28.012 28.738 -0.168 0.000 0.902 63 Q HN 0.668 nan 8.270 nan 0.000 0.425 64 T N 0.912 115.249 114.554 -0.360 0.000 2.643 64 T HA -0.123 4.226 4.350 -0.001 0.000 0.264 64 T C 1.390 175.677 174.700 -0.690 0.000 1.045 64 T CA 1.235 62.953 62.100 -0.637 0.000 1.155 64 T CB -0.422 67.977 68.868 -0.782 0.000 0.863 64 T HN 0.222 nan 8.240 nan 0.000 0.420 65 F N 1.365 121.075 119.950 -0.401 0.000 2.408 65 F HA 0.024 4.550 4.527 -0.001 0.000 0.300 65 F C 2.447 178.059 175.800 -0.313 0.000 1.090 65 F CA 0.385 58.107 58.000 -0.465 0.000 1.427 65 F CB -0.325 38.385 39.000 -0.484 0.000 1.070 65 F HN 0.153 nan 8.300 nan 0.000 0.549 66 A N -0.037 122.755 122.820 -0.047 0.000 1.968 66 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 66 A C 2.259 179.838 177.584 -0.008 0.000 1.169 66 A CA 1.717 53.760 52.037 0.010 0.000 0.638 66 A CB -1.293 17.705 19.000 -0.004 0.000 0.812 66 A HN 0.382 nan 8.150 nan 0.000 0.446 67 T N -3.292 111.221 114.554 -0.068 0.000 3.025 67 T HA 0.193 4.543 4.350 -0.001 0.000 0.270 67 T C 1.655 176.356 174.700 0.002 0.000 1.126 67 T CA 1.344 63.434 62.100 -0.017 0.000 1.105 67 T CB -0.756 68.118 68.868 0.011 0.000 0.884 67 T HN 1.687 nan 8.240 nan 0.000 0.522 68 G N 1.392 110.182 108.800 -0.016 0.000 2.205 68 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.269 68 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.269 68 G C 0.613 175.519 174.900 0.010 0.000 0.977 68 G CA 0.612 45.733 45.100 0.035 0.000 0.652 68 G HN 0.635 nan 8.290 nan 0.000 0.539 69 E N -0.644 119.544 120.200 -0.019 0.000 2.511 69 E HA 0.230 4.579 4.350 -0.001 0.000 0.196 69 E C 0.242 176.776 176.600 -0.109 0.000 1.066 69 E CA 0.360 56.772 56.400 0.021 0.000 0.871 69 E CB 0.371 30.163 29.700 0.153 0.000 0.863 69 E HN 0.360 nan 8.360 nan 0.000 0.520 70 V N 0.701 120.506 119.914 -0.183 0.000 2.349 70 V HA 0.326 4.446 4.120 -0.001 0.000 0.284 70 V C -0.229 175.916 176.094 0.086 0.000 1.014 70 V CA -0.440 61.768 62.300 -0.155 0.000 0.826 70 V CB 1.390 32.993 31.823 -0.368 0.000 1.009 70 V HN -0.045 nan 8.190 nan 0.000 0.431 71 S N 2.619 118.377 115.700 0.097 0.000 2.757 71 S HA 0.980 5.449 4.470 -0.001 0.000 0.285 71 S C -0.130 174.314 174.600 -0.260 0.000 1.196 71 S CA 0.406 58.405 58.200 -0.336 0.000 0.856 71 S CB 1.841 64.919 63.200 -0.203 0.000 1.212 71 S HN 1.528 nan 8.310 nan 0.000 0.516 72 G N 0.963 109.477 108.800 -0.477 0.000 2.288 72 G HA2 0.171 4.130 3.960 -0.001 0.000 0.227 72 G HA3 0.171 4.130 3.960 -0.001 0.000 0.227 72 G C -0.254 174.583 174.900 -0.106 0.000 1.339 72 G CA 0.289 45.328 45.100 -0.102 0.000 1.057 72 G HN 0.712 nan 8.290 nan 0.000 0.470 73 R N -0.660 119.919 120.500 0.132 0.000 2.144 73 R HA 0.319 4.659 4.340 -0.001 0.000 0.195 73 R C 1.285 177.758 176.300 0.288 0.000 1.077 73 R CA 1.431 57.615 56.100 0.141 0.000 1.120 73 R CB 0.087 30.438 30.300 0.086 0.000 1.060 73 R HN 0.805 nan 8.270 nan 0.000 0.520 74 T N -0.268 114.463 114.554 0.295 0.000 2.928 74 T HA 0.558 4.907 4.350 -0.001 0.000 0.284 74 T C -0.446 174.337 174.700 0.139 0.000 1.008 74 T CA -0.720 61.504 62.100 0.205 0.000 1.057 74 T CB 1.881 70.811 68.868 0.104 0.000 1.018 74 T HN 0.086 nan 8.240 nan 0.000 0.493 75 L N 1.636 122.831 121.223 -0.047 0.000 2.472 75 L HA 0.766 5.105 4.340 -0.001 0.000 0.260 75 L C -1.902 174.877 176.870 -0.153 0.000 0.963 75 L CA -0.846 53.828 54.840 -0.277 0.000 0.829 75 L CB 1.894 43.617 42.059 -0.560 0.000 1.348 75 L HN 0.858 nan 8.230 nan 0.000 0.408 76 I N 2.864 123.346 120.570 -0.147 0.000 2.499 76 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 76 I C -1.398 174.649 176.117 -0.116 0.000 1.048 76 I CA -0.594 60.645 61.300 -0.102 0.000 1.062 76 I CB 2.049 40.011 38.000 -0.064 0.000 1.238 76 I HN 0.568 nan 8.210 nan 0.000 0.426 77 D N 7.222 127.553 120.400 -0.116 0.000 2.317 77 D HA 0.335 4.975 4.640 -0.001 0.000 0.234 77 D C -0.551 175.683 176.300 -0.110 0.000 1.112 77 D CA -0.310 53.612 54.000 -0.129 0.000 0.840 77 D CB 0.906 41.614 40.800 -0.153 0.000 1.078 77 D HN 0.132 nan 8.370 nan 0.000 0.486 78 I N 3.395 123.900 120.570 -0.108 0.000 2.352 78 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 78 I C 1.523 177.574 176.117 -0.109 0.000 1.036 78 I CA -0.395 60.844 61.300 -0.101 0.000 1.336 78 I CB 0.297 38.237 38.000 -0.101 0.000 1.407 78 I HN 0.777 nan 8.210 nan 0.000 0.497 79 G N 4.509 113.243 108.800 -0.109 0.000 2.225 79 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 79 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 79 G C 1.020 175.860 174.900 -0.099 0.000 1.060 79 G CA 0.469 45.499 45.100 -0.118 0.000 0.833 79 G HN 0.589 nan 8.290 nan 0.000 0.498 80 S N -0.385 115.253 115.700 -0.104 0.000 2.400 80 S HA 0.110 4.580 4.470 -0.001 0.000 0.234 80 S C 2.526 177.077 174.600 -0.082 0.000 1.049 80 S CA 1.986 60.117 58.200 -0.115 0.000 1.039 80 S CB -0.542 62.589 63.200 -0.115 0.000 0.856 80 S HN 2.515 nan 8.310 nan 0.000 0.465 81 G N 1.434 110.190 108.800 -0.074 0.000 2.601 81 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 81 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 81 G C -2.491 172.423 174.900 0.024 0.000 1.294 81 G CA 0.017 45.089 45.100 -0.046 0.000 0.912 81 G HN 0.340 nan 8.290 nan 0.000 0.574 82 P HA 0.230 nan 4.420 nan 0.000 0.254 82 P C 0.362 177.732 177.300 0.118 0.000 1.620 82 P CA 1.051 64.234 63.100 0.138 0.000 1.050 82 P CB -0.051 31.774 31.700 0.209 0.000 1.539 83 T N -3.119 111.411 114.554 -0.039 0.000 2.932 83 T HA 0.481 4.831 4.350 -0.001 0.000 0.289 83 T C 0.780 174.996 174.700 -0.808 0.000 1.039 83 T CA -0.545 61.334 62.100 -0.368 0.000 1.024 83 T CB 2.000 70.689 68.868 -0.298 0.000 1.090 83 T HN -0.142 nan 8.240 nan 0.000 0.496 84 V N -0.927 118.040 119.914 -1.579 0.000 3.426 84 V HA 0.200 4.320 4.120 -0.001 0.000 0.279 84 V C 1.830 177.289 176.094 -1.058 0.000 1.544 84 V CA 0.457 61.992 62.300 -1.274 0.000 1.017 84 V CB -1.648 29.259 31.823 -1.528 0.000 0.821 84 V HN 0.948 nan 8.190 nan 0.000 0.432 85 Y N 3.276 122.850 120.300 -1.209 0.000 2.102 85 Y HA -0.300 4.250 4.550 -0.001 0.000 0.280 85 Y C 2.458 178.211 175.900 -0.245 0.000 1.178 85 Y CA 2.386 60.165 58.100 -0.534 0.000 1.146 85 Y CB -1.077 37.207 38.460 -0.293 0.000 0.968 85 Y HN 0.442 nan 8.280 nan 0.000 0.504 86 Q N 1.132 120.133 119.800 -1.332 0.000 2.443 86 Q HA -0.124 4.215 4.340 -0.001 0.000 0.213 86 Q C 1.536 177.316 176.000 -0.366 0.000 0.982 86 Q CA 1.786 57.090 55.803 -0.831 0.000 0.894 86 Q CB -0.539 27.682 28.738 -0.862 0.000 0.947 86 Q HN 0.757 nan 8.270 nan 0.000 0.480 87 L N -0.328 120.675 121.223 -0.368 0.000 2.638 87 L HA 0.147 4.487 4.340 -0.001 0.000 0.232 87 L C 2.167 178.928 176.870 -0.182 0.000 1.099 87 L CA -0.159 54.533 54.840 -0.248 0.000 0.883 87 L CB -0.037 41.863 42.059 -0.264 0.000 1.136 87 L HN 0.046 nan 8.230 nan 0.000 0.492 88 L N -0.323 120.813 121.223 -0.144 0.000 2.021 88 L HA -0.285 4.054 4.340 -0.001 0.000 0.215 88 L C 2.499 179.340 176.870 -0.048 0.000 1.074 88 L CA 1.584 56.395 54.840 -0.050 0.000 0.760 88 L CB -0.595 41.486 42.059 0.036 0.000 0.889 88 L HN 0.211 nan 8.230 nan 0.000 0.433 89 S N -0.958 114.708 115.700 -0.057 0.000 2.461 89 S HA 0.037 4.506 4.470 -0.001 0.000 0.228 89 S C 2.031 176.384 174.600 -0.411 0.000 1.005 89 S CA 0.795 58.943 58.200 -0.087 0.000 0.942 89 S CB 0.046 63.285 63.200 0.065 0.000 0.776 89 S HN 0.472 nan 8.310 nan 0.000 0.514 90 A N 0.973 123.413 122.820 -0.634 0.000 1.930 90 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 90 A C 2.458 179.833 177.584 -0.349 0.000 1.176 90 A CA 1.321 52.705 52.037 -1.089 0.000 0.632 90 A CB -1.336 17.274 19.000 -0.650 0.000 0.819 90 A HN 0.786 nan 8.150 nan 0.000 0.445 91 C N 0.259 119.458 119.300 -0.169 0.000 2.403 91 C HA -0.074 4.385 4.460 -0.001 0.000 0.279 91 C C 2.538 177.514 174.990 -0.023 0.000 1.269 91 C CA 1.070 60.063 59.018 -0.040 0.000 1.774 91 C CB -1.861 25.865 27.740 -0.024 0.000 1.993 91 C HN 0.720 nan 8.230 nan 0.000 0.496 92 S N -1.116 114.535 115.700 -0.082 0.000 2.851 92 S HA 0.099 4.568 4.470 -0.001 0.000 0.227 92 S C 1.021 175.382 174.600 -0.398 0.000 0.958 92 S CA 0.344 58.429 58.200 -0.192 0.000 0.990 92 S CB -1.065 62.001 63.200 -0.223 0.000 0.790 92 S HN 0.877 nan 8.310 nan 0.000 0.509 93 H N -0.855 118.146 119.070 -0.114 0.000 3.643 93 H HA 0.355 4.911 4.556 -0.001 0.000 0.256 93 H C -1.028 174.025 175.328 -0.459 0.000 1.107 93 H CA -0.062 55.846 56.048 -0.234 0.000 1.175 93 H CB 0.599 30.244 29.762 -0.194 0.000 1.519 93 H HN 0.435 nan 8.280 nan 0.000 0.565 94 F N 1.713 121.675 119.950 0.020 0.000 2.539 94 F HA 0.194 4.722 4.527 0.000 0.000 0.318 94 F C 1.148 176.944 175.800 -0.007 0.000 1.135 94 F CA -0.817 57.195 58.000 0.020 0.000 0.915 94 F CB 1.717 40.734 39.000 0.029 0.000 1.176 94 F HN -0.024 nan 8.300 nan 0.000 0.440 95 E N -0.327 119.952 120.200 0.131 0.000 2.385 95 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 95 E C -0.329 176.318 176.600 0.078 0.000 1.013 95 E CA 0.441 56.884 56.400 0.071 0.000 0.866 95 E CB 0.568 30.286 29.700 0.030 0.000 0.832 95 E HN 0.346 nan 8.360 nan 0.000 0.500 96 D N 1.310 121.777 120.400 0.112 0.000 2.438 96 D HA 0.286 4.926 4.640 -0.001 0.000 0.257 96 D C -1.035 175.306 176.300 0.069 0.000 1.148 96 D CA -0.522 53.524 54.000 0.077 0.000 0.902 96 D CB 0.483 41.324 40.800 0.068 0.000 1.062 96 D HN 0.052 nan 8.370 nan 0.000 0.518 97 I N 1.994 122.589 120.570 0.041 0.000 2.353 97 I HA 0.224 4.393 4.170 -0.001 0.000 0.293 97 I C 0.304 176.413 176.117 -0.014 0.000 0.992 97 I CA -0.282 61.016 61.300 -0.002 0.000 1.268 97 I CB 1.888 39.881 38.000 -0.011 0.000 1.387 97 I HN 0.090 nan 8.210 nan 0.000 0.478 98 T N 7.339 121.871 114.554 -0.037 0.000 2.791 98 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 98 T C -0.114 174.555 174.700 -0.052 0.000 0.999 98 T CA -0.534 61.546 62.100 -0.033 0.000 0.952 98 T CB 0.882 69.734 68.868 -0.027 0.000 0.938 98 T HN 0.383 nan 8.240 nan 0.000 0.444 99 M N 2.913 122.486 119.600 -0.045 0.000 2.342 99 M HA 0.579 5.059 4.480 -0.001 0.000 0.332 99 M C 0.468 176.738 176.300 -0.050 0.000 1.166 99 M CA -0.523 54.741 55.300 -0.060 0.000 1.086 99 M CB 1.651 34.218 32.600 -0.056 0.000 1.541 99 M HN 0.753 nan 8.290 nan 0.000 0.462 100 T N -1.499 113.018 114.554 -0.062 0.000 2.816 100 T HA 0.762 5.112 4.350 -0.001 0.000 0.299 100 T C -1.662 173.003 174.700 -0.058 0.000 1.230 100 T CA -0.896 61.172 62.100 -0.052 0.000 1.007 100 T CB 2.497 71.334 68.868 -0.052 0.000 1.289 100 T HN 0.744 nan 8.240 nan 0.000 0.508 101 D N -1.331 119.042 120.400 -0.046 0.000 2.842 101 D HA 0.258 4.898 4.640 -0.001 0.000 0.248 101 D C -0.386 175.910 176.300 -0.007 0.000 1.140 101 D CA -0.619 53.355 54.000 -0.044 0.000 0.728 101 D CB 0.983 41.748 40.800 -0.058 0.000 1.595 101 D HN 0.448 nan 8.370 nan 0.000 0.450 102 F N 2.224 122.067 119.950 -0.178 0.000 2.206 102 F HA 0.331 4.858 4.527 -0.001 0.000 0.298 102 F C 0.148 175.880 175.800 -0.113 0.000 1.090 102 F CA 0.822 58.727 58.000 -0.159 0.000 1.323 102 F CB 0.237 39.094 39.000 -0.238 0.000 1.028 102 F HN 0.288 nan 8.300 nan 0.000 0.492 103 L N 1.283 122.494 121.223 -0.021 0.000 2.305 103 L HA 0.127 4.467 4.340 -0.001 0.000 0.281 103 L C 1.495 178.338 176.870 -0.045 0.000 1.085 103 L CA -0.102 54.710 54.840 -0.046 0.000 0.813 103 L CB 1.301 43.402 42.059 0.070 0.000 1.157 103 L HN 0.154 nan 8.230 nan 0.000 0.436 104 E N 2.318 122.481 120.200 -0.062 0.000 2.051 104 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 104 E C 1.790 178.406 176.600 0.026 0.000 0.991 104 E CA 1.699 58.081 56.400 -0.030 0.000 0.799 104 E CB 0.217 29.895 29.700 -0.036 0.000 0.748 104 E HN 0.661 nan 8.360 nan 0.000 0.449 105 V N -0.671 119.278 119.914 0.059 0.000 2.546 105 V HA -0.270 3.850 4.120 -0.001 0.000 0.254 105 V C 1.704 177.872 176.094 0.123 0.000 1.076 105 V CA 2.295 64.655 62.300 0.099 0.000 1.087 105 V CB -0.930 30.975 31.823 0.137 0.000 0.674 105 V HN 0.237 nan 8.190 nan 0.000 0.470 106 N N 0.095 118.865 118.700 0.116 0.000 2.251 106 N HA 0.018 4.758 4.740 -0.001 0.000 0.181 106 N C 2.075 177.632 175.510 0.079 0.000 1.019 106 N CA 0.663 53.784 53.050 0.118 0.000 0.862 106 N CB -0.078 38.455 38.487 0.077 0.000 0.992 106 N HN 0.422 nan 8.380 nan 0.000 0.429 107 R N 0.886 121.413 120.500 0.045 0.000 2.152 107 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 107 R C 1.872 178.209 176.300 0.061 0.000 1.117 107 R CA 1.056 57.178 56.100 0.036 0.000 0.981 107 R CB -0.078 30.227 30.300 0.008 0.000 0.870 107 R HN 0.431 nan 8.270 nan 0.000 0.451 108 Q N -0.106 119.737 119.800 0.072 0.000 2.096 108 Q HA -0.142 4.198 4.340 -0.001 0.000 0.197 108 Q C 1.794 177.864 176.000 0.117 0.000 0.964 108 Q CA 0.861 56.714 55.803 0.083 0.000 0.838 108 Q CB 0.112 28.895 28.738 0.075 0.000 0.906 108 Q HN 0.113 nan 8.270 nan 0.000 0.444 109 E N 1.012 121.292 120.200 0.134 0.000 2.204 109 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 109 E C 1.643 178.373 176.600 0.216 0.000 0.990 109 E CA 0.859 57.363 56.400 0.173 0.000 0.821 109 E CB -0.086 29.720 29.700 0.177 0.000 0.750 109 E HN 0.278 nan 8.360 nan 0.000 0.477 110 L N -1.067 120.263 121.223 0.179 0.000 2.049 110 L HA 0.028 4.368 4.340 -0.001 0.000 0.203 110 L C 2.466 179.478 176.870 0.238 0.000 1.074 110 L CA 1.043 56.006 54.840 0.205 0.000 0.749 110 L CB -0.955 41.174 42.059 0.116 0.000 0.907 110 L HN 0.304 nan 8.230 nan 0.000 0.439 111 G N 0.069 108.964 108.800 0.157 0.000 2.545 111 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.222 111 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.222 111 G C 1.715 176.699 174.900 0.141 0.000 1.126 111 G CA 0.846 46.022 45.100 0.127 0.000 0.754 111 G HN 0.290 nan 8.290 nan 0.000 0.583 112 R N -1.321 119.283 120.500 0.173 0.000 2.073 112 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 112 R C 2.317 178.742 176.300 0.208 0.000 1.134 112 R CA 1.406 57.608 56.100 0.169 0.000 0.952 112 R CB -0.459 29.954 30.300 0.188 0.000 0.850 112 R HN 0.558 nan 8.270 nan 0.000 0.433 113 W N 1.429 122.810 121.300 0.134 0.000 2.402 113 W HA -0.053 4.607 4.660 -0.001 0.000 0.286 113 W C 1.616 178.202 176.519 0.111 0.000 1.221 113 W CA 0.997 58.438 57.345 0.160 0.000 1.257 113 W CB -0.119 29.479 29.460 0.230 0.000 1.120 113 W HN -0.032 nan 8.180 nan 0.000 0.551 114 L N 0.005 121.318 121.223 0.150 0.000 2.217 114 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 114 L C 2.169 178.973 176.870 -0.111 0.000 1.107 114 L CA 1.210 56.038 54.840 -0.019 0.000 0.783 114 L CB -0.603 41.516 42.059 0.098 0.000 0.919 114 L HN 0.015 nan 8.230 nan 0.000 0.442 115 Q N -0.342 119.426 119.800 -0.052 0.000 2.403 115 Q HA -0.075 4.265 4.340 -0.001 0.000 0.203 115 Q C 0.030 175.975 176.000 -0.093 0.000 0.932 115 Q CA -0.006 55.766 55.803 -0.053 0.000 0.945 115 Q CB 0.368 29.104 28.738 -0.004 0.000 1.045 115 Q HN 0.275 nan 8.270 nan 0.000 0.511 116 E N 0.911 121.006 120.200 -0.176 0.000 2.637 116 E HA -0.200 4.150 4.350 -0.001 0.000 0.265 116 E C -1.067 175.492 176.600 -0.068 0.000 1.073 116 E CA 0.125 56.413 56.400 -0.186 0.000 0.778 116 E CB -0.615 28.988 29.700 -0.163 0.000 1.362 116 E HN 0.455 nan 8.360 nan 0.000 0.413 117 E N -0.582 119.607 120.200 -0.019 0.000 2.373 117 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 117 E C -1.692 174.933 176.600 0.042 0.000 1.073 117 E CA -1.485 54.927 56.400 0.021 0.000 0.894 117 E CB 0.584 30.311 29.700 0.046 0.000 1.008 117 E HN 0.041 nan 8.360 nan 0.000 0.420 118 P HA -0.063 nan 4.420 nan 0.000 0.222 118 P C 1.221 178.554 177.300 0.054 0.000 1.153 118 P CA 0.805 63.930 63.100 0.042 0.000 0.798 118 P CB 0.215 31.933 31.700 0.029 0.000 0.796 119 G N 0.488 109.326 108.800 0.063 0.000 2.422 119 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.218 119 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.218 119 G C 0.770 175.738 174.900 0.113 0.000 1.146 119 G CA 0.524 45.669 45.100 0.075 0.000 0.769 119 G HN 0.460 nan 8.290 nan 0.000 0.547 120 A N -0.291 122.622 122.820 0.154 0.000 2.614 120 A HA 0.288 4.608 4.320 -0.001 0.000 0.231 120 A C -0.001 177.732 177.584 0.247 0.000 1.076 120 A CA -0.262 51.931 52.037 0.260 0.000 0.767 120 A CB -0.101 19.106 19.000 0.345 0.000 1.012 120 A HN 0.414 nan 8.150 nan 0.000 0.512 121 F N 1.047 121.086 119.950 0.148 0.000 2.471 121 F HA 0.328 4.854 4.527 -0.001 0.000 0.353 121 F C 0.645 176.409 175.800 -0.061 0.000 1.113 121 F CA -0.268 57.687 58.000 -0.076 0.000 1.262 121 F CB 0.521 39.356 39.000 -0.275 0.000 1.146 121 F HN 0.649 nan 8.300 nan 0.000 0.578 122 N N 5.308 123.529 118.700 -0.798 0.000 2.437 122 N HA 0.093 4.833 4.740 -0.001 0.000 0.243 122 N C -0.732 174.494 175.510 -0.475 0.000 1.041 122 N CA -0.384 52.418 53.050 -0.414 0.000 0.940 122 N CB 0.110 38.386 38.487 -0.351 0.000 1.133 122 N HN 0.650 nan 8.380 nan 0.000 0.506 123 W N 1.979 123.309 121.300 0.049 0.000 3.330 123 W HA 0.136 4.796 4.660 -0.000 0.000 0.348 123 W C 1.998 178.558 176.519 0.069 0.000 1.205 123 W CA -0.249 57.137 57.345 0.067 0.000 1.841 123 W CB -0.059 29.340 29.460 -0.102 0.000 1.084 123 W HN 0.641 nan 8.180 nan 0.000 0.665 124 S N 0.084 115.811 115.700 0.046 0.000 2.402 124 S HA -0.273 4.197 4.470 -0.001 0.000 0.233 124 S C 1.858 176.239 174.600 -0.364 0.000 1.030 124 S CA 1.136 59.075 58.200 -0.434 0.000 1.003 124 S CB -0.333 62.326 63.200 -0.901 0.000 0.813 124 S HN 0.107 nan 8.310 nan 0.000 0.477 125 M N 0.369 119.901 119.600 -0.113 0.000 2.159 125 M HA 0.010 4.490 4.480 -0.001 0.000 0.263 125 M C 2.009 178.307 176.300 -0.004 0.000 1.063 125 M CA 1.393 56.634 55.300 -0.099 0.000 1.110 125 M CB -1.511 31.027 32.600 -0.103 0.000 1.374 125 M HN 0.369 nan 8.290 nan 0.000 0.411 126 Y N 0.454 120.810 120.300 0.092 0.000 2.133 126 Y HA -0.097 4.452 4.550 -0.001 0.000 0.287 126 Y C 2.818 178.817 175.900 0.164 0.000 1.134 126 Y CA 1.485 59.701 58.100 0.193 0.000 1.133 126 Y CB -1.159 37.508 38.460 0.345 0.000 0.987 126 Y HN 0.222 nan 8.280 nan 0.000 0.502 127 S N -0.122 115.761 115.700 0.306 0.000 2.365 127 S HA -0.330 4.139 4.470 -0.001 0.000 0.225 127 S C 2.028 176.756 174.600 0.214 0.000 1.039 127 S CA 1.808 60.161 58.200 0.256 0.000 1.033 127 S CB -0.506 62.884 63.200 0.316 0.000 0.887 127 S HN 0.446 nan 8.310 nan 0.000 0.447 128 Q N 1.001 120.837 119.800 0.060 0.000 2.124 128 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 128 Q C 1.774 177.847 176.000 0.121 0.000 0.977 128 Q CA 1.918 57.771 55.803 0.084 0.000 0.850 128 Q CB -0.592 28.081 28.738 -0.109 0.000 0.901 128 Q HN 0.707 nan 8.270 nan 0.000 0.429 129 H N -0.739 118.342 119.070 0.019 0.000 2.423 129 H HA 0.167 4.723 4.556 -0.000 0.000 0.297 129 H C 1.581 176.937 175.328 0.046 0.000 1.075 129 H CA 1.521 57.575 56.048 0.010 0.000 1.342 129 H CB -0.088 29.644 29.762 -0.050 0.000 1.395 129 H HN 0.378 nan 8.280 nan 0.000 0.530 130 A N -0.680 122.207 122.820 0.111 0.000 1.929 130 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 130 A C 2.565 180.167 177.584 0.029 0.000 1.176 130 A CA 1.217 53.295 52.037 0.068 0.000 0.628 130 A CB -1.003 18.071 19.000 0.124 0.000 0.816 130 A HN 0.601 nan 8.150 nan 0.000 0.444 131 C N -1.119 118.222 119.300 0.068 0.000 2.435 131 C HA -0.026 4.433 4.460 -0.001 0.000 0.279 131 C C 2.506 177.503 174.990 0.011 0.000 1.321 131 C CA 0.998 60.054 59.018 0.063 0.000 1.752 131 C CB -1.423 26.392 27.740 0.125 0.000 1.959 131 C HN 0.677 nan 8.230 nan 0.000 0.500 132 L N 2.183 123.384 121.223 -0.037 0.000 2.027 132 L HA -0.027 4.313 4.340 -0.001 0.000 0.206 132 L C 2.185 178.981 176.870 -0.123 0.000 1.074 132 L CA 2.027 56.811 54.840 -0.092 0.000 0.745 132 L CB -0.597 41.355 42.059 -0.179 0.000 0.898 132 L HN 0.515 nan 8.230 nan 0.000 0.433 133 I N -4.233 116.231 120.570 -0.175 0.000 3.251 133 I HA 0.020 4.189 4.170 -0.001 0.000 0.277 133 I C 1.726 177.810 176.117 -0.055 0.000 1.268 133 I CA 0.657 61.881 61.300 -0.127 0.000 1.449 133 I CB -0.544 37.364 38.000 -0.153 0.000 1.083 133 I HN 0.220 nan 8.210 nan 0.000 0.464 134 E N 1.837 122.020 120.200 -0.029 0.000 2.427 134 E HA 0.065 4.414 4.350 -0.001 0.000 0.196 134 E C 1.646 178.247 176.600 0.001 0.000 1.028 134 E CA 0.577 56.978 56.400 0.002 0.000 0.864 134 E CB -0.034 29.679 29.700 0.022 0.000 0.813 134 E HN 0.718 nan 8.360 nan 0.000 0.514 135 G N 1.911 110.704 108.800 -0.010 0.000 2.233 135 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.270 135 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.270 135 G C 0.599 175.499 174.900 0.001 0.000 1.011 135 G CA 0.925 46.022 45.100 -0.006 0.000 0.762 135 G HN 0.286 nan 8.290 nan 0.000 0.511 136 K N -0.095 120.307 120.400 0.004 0.000 2.397 136 K HA 0.405 4.724 4.320 -0.001 0.000 0.202 136 K C 1.711 178.312 176.600 0.003 0.000 1.022 136 K CA 0.050 56.338 56.287 0.002 0.000 1.141 136 K CB 0.550 33.049 32.500 -0.002 0.000 0.857 136 K HN 1.120 nan 8.250 nan 0.000 0.514 137 G N 2.916 111.720 108.800 0.008 0.000 2.296 137 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.282 137 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.282 137 G C -0.100 174.809 174.900 0.014 0.000 1.014 137 G CA 0.643 45.751 45.100 0.012 0.000 0.812 137 G HN 0.555 nan 8.290 nan 0.000 0.508 138 E N -0.178 120.034 120.200 0.020 0.000 2.383 138 E HA 0.375 4.724 4.350 -0.001 0.000 0.264 138 E C 1.323 177.948 176.600 0.041 0.000 1.050 138 E CA -0.302 56.110 56.400 0.021 0.000 0.896 138 E CB 0.336 30.051 29.700 0.025 0.000 0.982 138 E HN 0.683 nan 8.360 nan 0.000 0.424 139 C N 5.551 124.856 119.300 0.009 0.000 2.463 139 C HA 0.330 4.790 4.460 -0.001 0.000 0.380 139 C C 1.805 176.813 174.990 0.030 0.000 1.264 139 C CA -0.788 58.222 59.018 -0.015 0.000 2.161 139 C CB -0.383 27.285 27.740 -0.121 0.000 2.515 139 C HN 1.070 nan 8.230 nan 0.000 0.565 140 W N 2.052 123.384 121.300 0.054 0.000 2.364 140 W HA -0.120 4.540 4.660 -0.000 0.000 0.281 140 W C 1.267 177.839 176.519 0.088 0.000 1.219 140 W CA 1.360 58.755 57.345 0.082 0.000 1.220 140 W CB -1.054 28.473 29.460 0.111 0.000 1.127 140 W HN 0.768 nan 8.180 nan 0.000 0.556 141 Q N 1.116 120.683 119.800 -0.389 0.000 2.167 141 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 141 Q C 1.720 177.670 176.000 -0.084 0.000 0.970 141 Q CA 1.981 57.590 55.803 -0.323 0.000 0.855 141 Q CB -0.552 27.809 28.738 -0.628 0.000 0.911 141 Q HN 0.176 nan 8.270 nan 0.000 0.438 142 D N 0.080 120.432 120.400 -0.080 0.000 2.178 142 D HA -0.133 4.507 4.640 -0.001 0.000 0.202 142 D C 1.659 177.978 176.300 0.033 0.000 0.974 142 D CA 0.973 54.954 54.000 -0.032 0.000 0.841 142 D CB 0.044 40.821 40.800 -0.038 0.000 0.953 142 D HN 0.066 nan 8.370 nan 0.000 0.478 143 K N 1.561 122.018 120.400 0.095 0.000 2.001 143 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 143 K C 1.781 178.496 176.600 0.191 0.000 1.048 143 K CA 1.273 57.645 56.287 0.141 0.000 0.932 143 K CB -0.224 32.396 32.500 0.199 0.000 0.715 143 K HN 0.032 nan 8.250 nan 0.000 0.437 144 E N 0.059 120.432 120.200 0.289 0.000 2.110 144 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 144 E C 2.225 178.926 176.600 0.169 0.000 0.988 144 E CA 1.023 57.637 56.400 0.358 0.000 0.804 144 E CB -0.137 29.855 29.700 0.486 0.000 0.745 144 E HN 0.302 nan 8.360 nan 0.000 0.458 145 R N 1.201 121.747 120.500 0.077 0.000 2.092 145 R HA -0.179 4.161 4.340 -0.001 0.000 0.231 145 R C 2.369 178.681 176.300 0.020 0.000 1.119 145 R CA 1.565 57.667 56.100 0.004 0.000 0.970 145 R CB -0.040 30.246 30.300 -0.024 0.000 0.864 145 R HN 0.131 nan 8.270 nan 0.000 0.440 146 Q N 0.132 119.957 119.800 0.043 0.000 2.119 146 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 146 Q C 1.958 177.992 176.000 0.056 0.000 0.972 146 Q CA 1.168 56.990 55.803 0.033 0.000 0.847 146 Q CB -0.013 28.738 28.738 0.021 0.000 0.903 146 Q HN 0.300 nan 8.270 nan 0.000 0.433 147 L N 0.957 122.247 121.223 0.111 0.000 2.027 147 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 147 L C 2.141 179.102 176.870 0.152 0.000 1.074 147 L CA 1.768 56.695 54.840 0.146 0.000 0.745 147 L CB -0.497 41.716 42.059 0.256 0.000 0.898 147 L HN 0.147 nan 8.230 nan 0.000 0.433 148 R N -0.602 119.976 120.500 0.128 0.000 2.096 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 148 R C 2.148 178.465 176.300 0.028 0.000 1.127 148 R CA 1.223 57.353 56.100 0.049 0.000 0.968 148 R CB -0.633 29.604 30.300 -0.105 0.000 0.861 148 R HN 0.483 nan 8.270 nan 0.000 0.440 149 A N 1.241 124.073 122.820 0.019 0.000 1.969 149 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 149 A C 1.916 179.511 177.584 0.019 0.000 1.169 149 A CA 0.997 53.039 52.037 0.009 0.000 0.635 149 A CB -0.151 18.850 19.000 0.001 0.000 0.810 149 A HN 0.216 nan 8.150 nan 0.000 0.445 150 R N -0.818 119.701 120.500 0.032 0.000 2.280 150 R HA 0.154 4.494 4.340 -0.001 0.000 0.195 150 R C -0.327 175.994 176.300 0.035 0.000 0.935 150 R CA 0.008 56.128 56.100 0.034 0.000 1.033 150 R CB 0.146 30.469 30.300 0.038 0.000 0.964 150 R HN 0.259 nan 8.270 nan 0.000 0.489 151 V N 3.421 123.360 119.914 0.042 0.000 2.381 151 V HA 0.011 4.131 4.120 -0.001 0.000 0.257 151 V C 0.827 176.938 176.094 0.028 0.000 1.057 151 V CA 0.468 62.790 62.300 0.037 0.000 1.013 151 V CB 0.834 32.696 31.823 0.065 0.000 1.069 151 V HN 0.105 nan 8.190 nan 0.000 0.484 152 K N 5.136 125.548 120.400 0.020 0.000 2.444 152 K HA 0.178 4.498 4.320 -0.001 0.000 0.193 152 K C 0.571 177.178 176.600 0.012 0.000 1.024 152 K CA 0.222 56.519 56.287 0.016 0.000 1.077 152 K CB 0.014 32.524 32.500 0.017 0.000 0.833 152 K HN 0.865 nan 8.250 nan 0.000 0.517 153 R N -2.511 117.996 120.500 0.011 0.000 3.466 153 R HA 0.206 4.545 4.340 -0.001 0.000 0.262 153 R C -1.719 174.582 176.300 0.002 0.000 0.997 153 R CA -0.628 55.476 56.100 0.007 0.000 0.978 153 R CB 0.284 30.585 30.300 0.002 0.000 1.256 153 R HN -0.210 nan 8.270 nan 0.000 0.536 154 V N 3.824 123.740 119.914 0.003 0.000 2.326 154 V HA 0.429 4.548 4.120 -0.001 0.000 0.281 154 V C -0.031 176.057 176.094 -0.010 0.000 1.015 154 V CA -0.586 61.713 62.300 -0.002 0.000 0.823 154 V CB 1.136 32.966 31.823 0.012 0.000 1.009 154 V HN 0.513 nan 8.190 nan 0.000 0.436 155 L N 6.108 127.320 121.223 -0.019 0.000 2.334 155 L HA 0.667 5.007 4.340 -0.001 0.000 0.270 155 L C -2.547 174.304 176.870 -0.032 0.000 1.018 155 L CA -2.156 52.669 54.840 -0.024 0.000 0.811 155 L CB 2.063 44.109 42.059 -0.022 0.000 1.271 155 L HN 0.346 nan 8.230 nan 0.000 0.443 156 P HA 0.470 nan 4.420 nan 0.000 0.281 156 P C -1.120 176.164 177.300 -0.026 0.000 1.249 156 P CA -0.288 62.780 63.100 -0.053 0.000 0.810 156 P CB 1.379 33.031 31.700 -0.079 0.000 1.008 157 I N 0.933 121.506 120.570 0.005 0.000 2.842 157 I HA 0.381 4.551 4.170 -0.001 0.000 0.297 157 I C -1.967 174.219 176.117 0.115 0.000 1.380 157 I CA -0.625 60.693 61.300 0.030 0.000 1.018 157 I CB 2.389 40.383 38.000 -0.010 0.000 1.311 157 I HN 0.182 nan 8.210 nan 0.000 0.439 158 D N 5.869 126.320 120.400 0.084 0.000 2.505 158 D HA 0.245 4.884 4.640 -0.001 0.000 0.250 158 D C 0.651 176.935 176.300 -0.026 0.000 1.164 158 D CA -0.347 53.699 54.000 0.077 0.000 0.870 158 D CB 2.230 43.127 40.800 0.161 0.000 1.160 158 D HN 0.401 nan 8.370 nan 0.000 0.549 159 V N 1.964 121.776 119.914 -0.170 0.000 3.305 159 V HA -0.013 4.107 4.120 -0.001 0.000 0.269 159 V C 1.222 177.337 176.094 0.035 0.000 1.157 159 V CA 1.156 63.374 62.300 -0.137 0.000 1.157 159 V CB -1.026 30.636 31.823 -0.269 0.000 0.772 159 V HN 0.514 nan 8.190 nan 0.000 0.498 160 H N -0.661 118.485 119.070 0.126 0.000 2.551 160 H HA 0.235 4.791 4.556 -0.001 0.000 0.266 160 H C 0.662 176.107 175.328 0.196 0.000 0.964 160 H CA -0.033 56.146 56.048 0.218 0.000 1.180 160 H CB 0.335 30.140 29.762 0.072 0.000 1.408 160 H HN 0.423 nan 8.280 nan 0.000 0.563 161 Q N 0.479 120.349 119.800 0.117 0.000 2.235 161 Q HA 0.093 4.433 4.340 -0.001 0.000 0.250 161 Q C -1.760 173.967 176.000 -0.454 0.000 0.909 161 Q CA -2.474 53.265 55.803 -0.106 0.000 0.910 161 Q CB 1.039 29.760 28.738 -0.028 0.000 1.223 161 Q HN 0.108 nan 8.270 nan 0.000 0.432 162 P HA -0.187 nan 4.420 nan 0.000 0.218 162 P C -0.414 176.723 177.300 -0.272 0.000 1.146 162 P CA 1.601 64.396 63.100 -0.509 0.000 0.820 162 P CB 0.357 31.916 31.700 -0.235 0.000 0.778 163 Q N -1.824 117.874 119.800 -0.170 0.000 2.558 163 Q HA 0.211 4.551 4.340 -0.001 0.000 0.252 163 Q C -2.168 173.797 176.000 -0.059 0.000 1.015 163 Q CA -1.926 53.828 55.803 -0.082 0.000 0.720 163 Q CB 1.339 30.044 28.738 -0.054 0.000 1.215 163 Q HN 0.061 nan 8.270 nan 0.000 0.500 164 P HA -0.215 nan 4.420 nan 0.000 0.218 164 P C 0.639 177.934 177.300 -0.008 0.000 1.150 164 P CA 1.419 64.513 63.100 -0.010 0.000 0.841 164 P CB 0.317 32.019 31.700 0.003 0.000 0.784 165 L N -3.191 118.023 121.223 -0.014 0.000 2.607 165 L HA 0.331 4.671 4.340 -0.001 0.000 0.228 165 L C 1.079 177.942 176.870 -0.013 0.000 1.123 165 L CA 0.005 54.837 54.840 -0.013 0.000 0.890 165 L CB -0.591 41.459 42.059 -0.014 0.000 1.103 165 L HN 0.085 nan 8.230 nan 0.000 0.468 166 G N 0.274 109.065 108.800 -0.015 0.000 2.712 166 G HA2 0.002 3.962 3.960 -0.001 0.000 0.683 166 G HA3 0.002 3.962 3.960 -0.001 0.000 0.683 166 G C -0.558 174.332 174.900 -0.017 0.000 1.320 166 G CA -0.519 44.573 45.100 -0.014 0.000 0.847 166 G HN 0.313 nan 8.290 nan 0.000 0.553 167 A N -0.602 122.209 122.820 -0.015 0.000 2.306 167 A HA 0.893 5.213 4.320 -0.001 0.000 0.314 167 A C 1.677 179.255 177.584 -0.011 0.000 1.164 167 A CA 1.282 53.310 52.037 -0.014 0.000 0.822 167 A CB 0.817 19.808 19.000 -0.014 0.000 1.130 167 A HN 2.945 nan 8.150 nan 0.000 0.496 168 G N 1.293 110.087 108.800 -0.010 0.000 2.198 168 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.260 168 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.260 168 G C 0.542 175.438 174.900 -0.007 0.000 1.025 168 G CA 0.830 45.926 45.100 -0.007 0.000 0.769 168 G HN 2.107 nan 8.290 nan 0.000 0.507 169 S N -0.464 115.231 115.700 -0.008 0.000 2.584 169 S HA 0.528 4.997 4.470 -0.001 0.000 0.270 169 S C -0.141 174.456 174.600 -0.006 0.000 1.346 169 S CA -0.204 57.991 58.200 -0.008 0.000 1.018 169 S CB 1.383 64.577 63.200 -0.010 0.000 0.899 169 S HN 0.070 nan 8.310 nan 0.000 0.542 170 P HA 0.079 nan 4.420 nan 0.000 0.214 170 P C 0.412 177.711 177.300 -0.001 0.000 1.163 170 P CA 1.358 64.456 63.100 -0.003 0.000 0.883 170 P CB -0.536 31.161 31.700 -0.005 0.000 0.788 171 A N 0.984 123.802 122.820 -0.004 0.000 2.600 171 A HA 0.028 4.348 4.320 -0.001 0.000 0.244 171 A C -1.973 175.614 177.584 0.004 0.000 1.016 171 A CA -0.289 51.747 52.037 -0.002 0.000 0.778 171 A CB -1.245 17.751 19.000 -0.007 0.000 0.920 171 A HN 0.138 nan 8.150 nan 0.000 0.513 172 P HA 0.233 nan 4.420 nan 0.000 0.267 172 P C -0.727 176.583 177.300 0.017 0.000 1.328 172 P CA 0.307 63.417 63.100 0.016 0.000 0.990 172 P CB 0.166 31.881 31.700 0.024 0.000 1.168 173 L N 5.879 127.108 121.223 0.011 0.000 2.334 173 L HA 0.495 4.835 4.340 -0.001 0.000 0.277 173 L C -1.211 175.667 176.870 0.013 0.000 1.075 173 L CA -1.832 53.014 54.840 0.011 0.000 0.804 173 L CB 0.561 42.623 42.059 0.004 0.000 1.174 173 L HN 0.232 nan 8.230 nan 0.000 0.438 174 P HA 0.434 nan 4.420 nan 0.000 0.281 174 P C -1.041 176.279 177.300 0.034 0.000 1.264 174 P CA -0.546 62.566 63.100 0.019 0.000 0.824 174 P CB 1.569 33.277 31.700 0.015 0.000 1.092 175 A N 1.005 123.845 122.820 0.034 0.000 2.286 175 A HA 0.279 4.599 4.320 -0.001 0.000 0.286 175 A C 0.764 178.398 177.584 0.083 0.000 1.097 175 A CA -0.444 51.622 52.037 0.048 0.000 0.821 175 A CB 0.064 19.072 19.000 0.012 0.000 1.076 175 A HN 0.554 nan 8.150 nan 0.000 0.490 176 D N -0.061 120.427 120.400 0.146 0.000 2.348 176 D HA 0.350 4.989 4.640 -0.001 0.000 0.211 176 D C 0.451 176.900 176.300 0.248 0.000 0.998 176 D CA 1.566 55.704 54.000 0.230 0.000 0.873 176 D CB 0.319 41.340 40.800 0.368 0.000 0.925 176 D HN 0.713 nan 8.370 nan 0.000 0.524 177 A N 0.062 122.942 122.820 0.100 0.000 2.605 177 A HA 0.649 4.969 4.320 -0.001 0.000 0.294 177 A C -1.696 175.840 177.584 -0.081 0.000 1.062 177 A CA -0.629 51.423 52.037 0.026 0.000 0.682 177 A CB 1.060 20.008 19.000 -0.086 0.000 1.278 177 A HN 0.040 nan 8.150 nan 0.000 0.410 178 L N 0.822 122.024 121.223 -0.035 0.000 2.370 178 L HA 0.791 5.130 4.340 -0.001 0.000 0.266 178 L C -1.052 175.765 176.870 -0.088 0.000 1.002 178 L CA -1.093 53.709 54.840 -0.063 0.000 0.818 178 L CB 2.251 44.303 42.059 -0.012 0.000 1.325 178 L HN 0.495 nan 8.230 nan 0.000 0.418 179 V N 1.160 121.006 119.914 -0.113 0.000 2.709 179 V HA 0.665 4.784 4.120 -0.001 0.000 0.308 179 V C -0.677 175.337 176.094 -0.132 0.000 1.062 179 V CA -0.405 61.821 62.300 -0.122 0.000 0.901 179 V CB 2.096 33.844 31.823 -0.125 0.000 1.003 179 V HN 0.765 nan 8.190 nan 0.000 0.425 180 S N 3.055 118.669 115.700 -0.143 0.000 2.562 180 S HA 0.839 5.308 4.470 -0.001 0.000 0.274 180 S C -1.062 173.440 174.600 -0.163 0.000 1.160 180 S CA 0.147 58.264 58.200 -0.139 0.000 0.933 180 S CB 1.582 64.706 63.200 -0.126 0.000 1.100 180 S HN 1.410 nan 8.310 nan 0.000 0.468 181 A N 2.993 125.734 122.820 -0.130 0.000 2.343 181 A HA 0.788 5.107 4.320 -0.001 0.000 0.308 181 A C -0.166 177.438 177.584 0.033 0.000 1.092 181 A CA -0.595 51.338 52.037 -0.174 0.000 0.751 181 A CB -0.161 18.814 19.000 -0.041 0.000 1.203 181 A HN 1.513 nan 8.150 nan 0.000 0.452 182 F N 0.329 120.273 119.950 -0.010 0.000 3.100 182 F HA -0.316 4.210 4.527 -0.001 0.000 0.283 182 F C 1.514 177.326 175.800 0.019 0.000 0.900 182 F CA 0.842 58.852 58.000 0.017 0.000 1.010 182 F CB -1.757 37.279 39.000 0.060 0.000 1.029 182 F HN 0.712 nan 8.300 nan 0.000 0.637 183 C N 0.002 119.362 119.300 0.099 0.000 3.544 183 C HA 0.153 4.612 4.460 -0.001 0.000 0.276 183 C C 2.631 177.637 174.990 0.027 0.000 1.526 183 C CA 0.914 59.946 59.018 0.024 0.000 1.636 183 C CB -1.083 26.615 27.740 -0.070 0.000 1.986 183 C HN 0.496 nan 8.230 nan 0.000 0.666 184 L N 2.411 123.610 121.223 -0.040 0.000 2.011 184 L HA -0.246 4.094 4.340 -0.001 0.000 0.225 184 L C 2.871 179.855 176.870 0.189 0.000 1.084 184 L CA 2.706 57.488 54.840 -0.097 0.000 0.791 184 L CB -1.254 40.535 42.059 -0.449 0.000 0.898 184 L HN 0.641 nan 8.230 nan 0.000 0.440 185 E N 1.130 121.596 120.200 0.443 0.000 2.110 185 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 185 E C 2.005 178.812 176.600 0.345 0.000 0.988 185 E CA 1.591 58.295 56.400 0.506 0.000 0.804 185 E CB -0.306 29.666 29.700 0.453 0.000 0.745 185 E HN 0.491 nan 8.360 nan 0.000 0.458 186 A N 1.456 124.459 122.820 0.305 0.000 2.209 186 A HA 0.070 4.390 4.320 -0.001 0.000 0.212 186 A C 1.968 179.786 177.584 0.390 0.000 1.158 186 A CA 1.028 53.278 52.037 0.356 0.000 0.742 186 A CB -0.181 19.015 19.000 0.326 0.000 0.790 186 A HN 0.319 nan 8.150 nan 0.000 0.472 187 V N -4.290 115.777 119.914 0.256 0.000 3.078 187 V HA 0.444 4.564 4.120 -0.001 0.000 0.344 187 V C -0.054 176.206 176.094 0.277 0.000 1.409 187 V CA -0.090 62.344 62.300 0.222 0.000 1.146 187 V CB -0.270 31.500 31.823 -0.089 0.000 1.126 187 V HN 0.111 nan 8.190 nan 0.000 0.513 188 S N 1.696 117.567 115.700 0.285 0.000 2.513 188 S HA 0.682 5.152 4.470 -0.001 0.000 0.299 188 S C -2.107 172.615 174.600 0.203 0.000 1.087 188 S CA -0.713 57.657 58.200 0.283 0.000 1.012 188 S CB 2.446 65.841 63.200 0.325 0.000 1.044 188 S HN 0.241 nan 8.310 nan 0.000 0.485 189 P HA 0.093 nan 4.420 nan 0.000 0.217 189 P C -0.382 176.971 177.300 0.087 0.000 1.153 189 P CA 0.794 63.951 63.100 0.094 0.000 0.843 189 P CB 0.128 31.857 31.700 0.047 0.000 0.794 190 D N -1.825 118.627 120.400 0.086 0.000 2.523 190 D HA 0.092 4.732 4.640 -0.001 0.000 0.236 190 D C 0.555 176.908 176.300 0.089 0.000 1.094 190 D CA -0.878 53.162 54.000 0.067 0.000 0.942 190 D CB 0.518 41.344 40.800 0.043 0.000 1.447 190 D HN -0.252 nan 8.370 nan 0.000 0.479 191 L N 0.690 121.939 121.223 0.043 0.000 2.447 191 L HA -0.021 4.319 4.340 -0.001 0.000 0.225 191 L C 1.913 178.845 176.870 0.103 0.000 1.148 191 L CA 2.010 56.866 54.840 0.026 0.000 0.808 191 L CB -0.821 41.209 42.059 -0.047 0.000 0.928 191 L HN 0.634 nan 8.230 nan 0.000 0.448 192 A N -2.160 120.710 122.820 0.082 0.000 1.874 192 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 192 A C 2.457 180.091 177.584 0.082 0.000 1.189 192 A CA 1.374 53.453 52.037 0.071 0.000 0.615 192 A CB -0.835 18.188 19.000 0.039 0.000 0.830 192 A HN 0.410 nan 8.150 nan 0.000 0.443 193 S N -1.319 114.435 115.700 0.090 0.000 2.368 193 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 193 S C 1.728 176.403 174.600 0.125 0.000 1.030 193 S CA 1.628 59.875 58.200 0.078 0.000 0.999 193 S CB -0.541 62.702 63.200 0.072 0.000 0.844 193 S HN 0.542 nan 8.310 nan 0.000 0.459 194 F N 2.094 122.064 119.950 0.033 0.000 2.065 194 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 194 F C 2.540 178.329 175.800 -0.018 0.000 1.112 194 F CA 2.376 60.390 58.000 0.024 0.000 1.212 194 F CB -0.666 38.350 39.000 0.026 0.000 0.975 194 F HN 0.249 nan 8.300 nan 0.000 0.476 195 Q N 0.692 120.655 119.800 0.273 0.000 2.050 195 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 195 Q C 2.314 178.284 176.000 -0.049 0.000 0.980 195 Q CA 1.934 57.816 55.803 0.133 0.000 0.840 195 Q CB -0.334 28.476 28.738 0.120 0.000 0.898 195 Q HN 0.372 nan 8.270 nan 0.000 0.424 196 R N -0.525 119.921 120.500 -0.089 0.000 2.073 196 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 196 R C 2.268 178.205 176.300 -0.604 0.000 1.134 196 R CA 1.175 57.112 56.100 -0.272 0.000 0.952 196 R CB -0.585 29.598 30.300 -0.195 0.000 0.850 196 R HN 0.372 nan 8.270 nan 0.000 0.433 197 A N 1.396 123.977 122.820 -0.399 0.000 1.883 197 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 197 A C 2.103 179.502 177.584 -0.307 0.000 1.186 197 A CA 1.252 53.071 52.037 -0.363 0.000 0.624 197 A CB -0.605 18.246 19.000 -0.248 0.000 0.822 197 A HN 0.245 nan 8.150 nan 0.000 0.444 198 L N 0.354 121.389 121.223 -0.315 0.000 2.043 198 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 198 L C 1.779 178.613 176.870 -0.060 0.000 1.075 198 L CA 2.580 57.299 54.840 -0.202 0.000 0.752 198 L CB -0.744 41.207 42.059 -0.181 0.000 0.891 198 L HN 0.414 nan 8.230 nan 0.000 0.432 199 D N -1.383 118.966 120.400 -0.084 0.000 2.097 199 D HA -0.218 4.422 4.640 -0.001 0.000 0.195 199 D C 1.955 178.308 176.300 0.088 0.000 0.989 199 D CA 1.872 55.873 54.000 0.001 0.000 0.827 199 D CB -0.293 40.502 40.800 -0.008 0.000 0.966 199 D HN 0.621 nan 8.370 nan 0.000 0.456 200 H N 0.826 119.893 119.070 -0.005 0.000 2.290 200 H HA -0.100 4.456 4.556 -0.001 0.000 0.298 200 H C 2.527 177.845 175.328 -0.016 0.000 1.087 200 H CA 1.190 57.232 56.048 -0.010 0.000 1.291 200 H CB -0.134 29.621 29.762 -0.012 0.000 1.369 200 H HN 0.234 nan 8.280 nan 0.000 0.492 201 I N -0.667 119.965 120.570 0.103 0.000 2.493 201 I HA -0.131 4.038 4.170 -0.001 0.000 0.254 201 I C 1.695 177.848 176.117 0.060 0.000 1.160 201 I CA 1.455 62.782 61.300 0.045 0.000 1.445 201 I CB -0.301 37.693 38.000 -0.010 0.000 1.086 201 I HN 0.004 nan 8.210 nan 0.000 0.433 202 T N 1.165 115.771 114.554 0.086 0.000 3.051 202 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 202 T C 1.737 176.448 174.700 0.018 0.000 1.127 202 T CA 1.723 63.878 62.100 0.092 0.000 1.107 202 T CB -0.609 68.315 68.868 0.093 0.000 0.898 202 T HN 0.715 nan 8.240 nan 0.000 0.517 203 T N -0.346 114.226 114.554 0.029 0.000 3.148 203 T HA 0.213 4.563 4.350 -0.001 0.000 0.253 203 T C 1.471 176.174 174.700 0.005 0.000 1.134 203 T CA 0.239 62.344 62.100 0.009 0.000 1.051 203 T CB -0.358 68.520 68.868 0.017 0.000 0.959 203 T HN 0.343 nan 8.240 nan 0.000 0.525 204 L N -0.268 120.963 121.223 0.014 0.000 2.640 204 L HA 0.486 4.826 4.340 -0.001 0.000 0.230 204 L C 0.188 177.067 176.870 0.015 0.000 1.123 204 L CA -0.319 54.527 54.840 0.010 0.000 0.900 204 L CB 0.313 42.377 42.059 0.008 0.000 1.146 204 L HN 0.249 nan 8.230 nan 0.000 0.484 205 L N 1.369 122.603 121.223 0.018 0.000 2.307 205 L HA 0.388 4.728 4.340 -0.001 0.000 0.284 205 L C 0.464 177.332 176.870 -0.002 0.000 1.023 205 L CA -0.532 54.323 54.840 0.025 0.000 0.810 205 L CB 1.163 43.261 42.059 0.064 0.000 1.231 205 L HN 0.165 nan 8.230 nan 0.000 0.423 206 R N 4.318 124.825 120.500 0.012 0.000 2.590 206 R HA 0.366 4.705 4.340 -0.001 0.000 0.274 206 R C -2.405 173.876 176.300 -0.033 0.000 1.061 206 R CA -1.324 54.775 56.100 -0.002 0.000 1.081 206 R CB -0.508 29.805 30.300 0.022 0.000 0.984 206 R HN 0.426 nan 8.270 nan 0.000 0.448 207 P HA 0.021 nan 4.420 nan 0.000 0.265 207 P C 0.333 177.591 177.300 -0.069 0.000 1.193 207 P CA 1.259 64.311 63.100 -0.081 0.000 0.765 207 P CB 0.849 32.508 31.700 -0.068 0.000 0.823 208 G N 1.738 110.475 108.800 -0.105 0.000 2.141 208 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.242 208 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.242 208 G C 0.515 175.314 174.900 -0.168 0.000 0.982 208 G CA -0.299 44.733 45.100 -0.114 0.000 0.662 208 G HN 0.873 nan 8.290 nan 0.000 0.527 209 G N -1.140 107.576 108.800 -0.140 0.000 2.502 209 G HA2 0.638 4.598 3.960 -0.001 0.000 0.305 209 G HA3 0.638 4.598 3.960 -0.001 0.000 0.305 209 G C -0.526 174.262 174.900 -0.186 0.000 1.190 209 G CA -0.653 44.398 45.100 -0.082 0.000 0.933 209 G HN 0.379 nan 8.290 nan 0.000 0.503 210 H N -0.768 118.434 119.070 0.219 0.000 2.569 210 H HA 0.478 5.033 4.556 -0.001 0.000 0.357 210 H C -1.103 174.335 175.328 0.182 0.000 1.153 210 H CA -0.489 55.723 56.048 0.273 0.000 1.193 210 H CB 2.449 32.419 29.762 0.347 0.000 1.602 210 H HN 0.343 nan 8.280 nan 0.000 0.523 211 L N 3.362 124.745 121.223 0.267 0.000 2.376 211 L HA 0.368 4.707 4.340 -0.001 0.000 0.275 211 L C -1.565 175.284 176.870 -0.035 0.000 0.987 211 L CA -0.420 54.449 54.840 0.047 0.000 0.828 211 L CB 1.063 43.045 42.059 -0.127 0.000 1.249 211 L HN 0.450 nan 8.230 nan 0.000 0.409 212 L N 5.817 126.970 121.223 -0.116 0.000 2.272 212 L HA 0.547 4.887 4.340 -0.001 0.000 0.289 212 L C -0.957 175.766 176.870 -0.246 0.000 1.032 212 L CA -0.645 54.049 54.840 -0.243 0.000 0.810 212 L CB 1.612 43.536 42.059 -0.225 0.000 1.205 212 L HN 0.531 nan 8.230 nan 0.000 0.422 213 L N 5.366 126.394 121.223 -0.324 0.000 2.381 213 L HA 0.619 4.959 4.340 -0.001 0.000 0.274 213 L C -0.696 176.005 176.870 -0.281 0.000 0.988 213 L CA -0.047 54.668 54.840 -0.209 0.000 0.824 213 L CB 1.719 43.744 42.059 -0.057 0.000 1.263 213 L HN 0.384 nan 8.230 nan 0.000 0.410 214 I N 3.844 124.173 120.570 -0.402 0.000 2.530 214 I HA 0.857 5.026 4.170 -0.001 0.000 0.297 214 I C 0.328 175.705 176.117 -1.233 0.000 1.011 214 I CA -0.512 60.363 61.300 -0.708 0.000 1.107 214 I CB 2.053 39.772 38.000 -0.467 0.000 1.285 214 I HN 0.725 nan 8.210 nan 0.000 0.436 215 G N 3.054 110.707 108.800 -1.911 0.000 2.606 215 G HA2 0.681 4.641 3.960 -0.001 0.000 0.300 215 G HA3 0.681 4.641 3.960 -0.001 0.000 0.300 215 G C -1.919 172.668 174.900 -0.522 0.000 1.360 215 G CA -0.571 43.718 45.100 -1.351 0.000 0.783 215 G HN 0.726 nan 8.290 nan 0.000 0.484 216 A N -0.210 122.724 122.820 0.191 0.000 2.301 216 A HA 0.741 5.061 4.320 -0.001 0.000 0.298 216 A C -0.239 177.555 177.584 0.349 0.000 1.185 216 A CA -0.367 51.867 52.037 0.329 0.000 0.830 216 A CB 0.376 19.554 19.000 0.298 0.000 1.112 216 A HN 0.604 nan 8.150 nan 0.000 0.508 217 L N 2.357 123.742 121.223 0.270 0.000 2.282 217 L HA 0.355 4.695 4.340 -0.001 0.000 0.288 217 L C -0.035 176.884 176.870 0.081 0.000 1.033 217 L CA -0.481 54.471 54.840 0.188 0.000 0.807 217 L CB 0.974 43.133 42.059 0.167 0.000 1.209 217 L HN 0.804 nan 8.230 nan 0.000 0.423 218 E N 1.448 121.675 120.200 0.045 0.000 2.297 218 E HA -0.245 4.105 4.350 -0.001 0.000 0.228 218 E C -0.237 176.368 176.600 0.010 0.000 1.213 218 E CA 0.814 57.224 56.400 0.016 0.000 0.712 218 E CB -1.018 28.682 29.700 -0.000 0.000 1.202 218 E HN 0.709 nan 8.360 nan 0.000 0.376 219 E N -0.085 120.132 120.200 0.028 0.000 2.171 219 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 219 E C 0.722 177.346 176.600 0.040 0.000 0.916 219 E CA 0.310 56.705 56.400 -0.009 0.000 0.774 219 E CB 0.909 30.611 29.700 0.002 0.000 1.128 219 E HN 0.090 nan 8.360 nan 0.000 0.403 220 S N 4.355 120.068 115.700 0.022 0.000 2.520 220 S HA 0.208 4.677 4.470 -0.001 0.000 0.219 220 S C 0.012 174.778 174.600 0.277 0.000 1.028 220 S CA -0.693 57.600 58.200 0.154 0.000 0.921 220 S CB 0.104 63.431 63.200 0.211 0.000 0.844 220 S HN 0.613 nan 8.310 nan 0.000 0.495 221 W N 0.348 121.723 121.300 0.126 0.000 3.248 221 W HA 0.659 5.319 4.660 -0.000 0.000 0.311 221 W C -2.130 174.508 176.519 0.198 0.000 1.258 221 W CA -1.635 55.779 57.345 0.115 0.000 1.191 221 W CB 0.233 29.711 29.460 0.030 0.000 1.389 221 W HN 0.163 nan 8.180 nan 0.000 0.561 222 Y N 0.258 120.759 120.300 0.335 0.000 2.609 222 Y HA 0.771 5.321 4.550 -0.000 0.000 0.336 222 Y C -1.793 174.307 175.900 0.335 0.000 1.129 222 Y CA -1.808 56.402 58.100 0.183 0.000 1.040 222 Y CB 1.251 39.743 38.460 0.053 0.000 1.310 222 Y HN 0.398 nan 8.280 nan 0.000 0.460 223 L N 2.883 124.317 121.223 0.351 0.000 2.322 223 L HA 0.847 5.187 4.340 -0.001 0.000 0.279 223 L C -0.080 176.902 176.870 0.188 0.000 1.036 223 L CA -1.078 53.867 54.840 0.175 0.000 0.807 223 L CB 1.953 44.131 42.059 0.199 0.000 1.226 223 L HN 0.977 nan 8.230 nan 0.000 0.433 224 A N 2.314 125.152 122.820 0.029 0.000 3.234 224 A HA 0.650 4.969 4.320 -0.001 0.000 0.247 224 A C 0.346 177.855 177.584 -0.125 0.000 0.938 224 A CA 0.196 52.207 52.037 -0.042 0.000 1.039 224 A CB 0.206 19.091 19.000 -0.191 0.000 1.197 224 A HN 1.020 nan 8.150 nan 0.000 0.498 225 G N 0.327 109.095 108.800 -0.053 0.000 2.662 225 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.236 225 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.236 225 G C 0.698 175.576 174.900 -0.036 0.000 1.212 225 G CA 0.286 45.358 45.100 -0.046 0.000 0.968 225 G HN 0.234 nan 8.290 nan 0.000 0.576 226 E N 1.096 121.276 120.200 -0.034 0.000 2.051 226 E HA 0.129 4.478 4.350 -0.001 0.000 0.192 226 E C 2.033 178.605 176.600 -0.048 0.000 0.991 226 E CA 1.326 57.706 56.400 -0.032 0.000 0.799 226 E CB -0.945 28.742 29.700 -0.021 0.000 0.748 226 E HN 1.356 nan 8.360 nan 0.000 0.449 227 A N 1.884 124.669 122.820 -0.057 0.000 2.545 227 A HA 0.027 4.347 4.320 -0.001 0.000 0.253 227 A C 0.464 177.972 177.584 -0.126 0.000 1.074 227 A CA 0.290 52.273 52.037 -0.090 0.000 0.760 227 A CB -0.374 18.574 19.000 -0.087 0.000 1.005 227 A HN 0.107 nan 8.150 nan 0.000 0.506 228 R N 3.517 123.939 120.500 -0.130 0.000 2.332 228 R HA 0.482 4.822 4.340 -0.001 0.000 0.306 228 R C -1.397 174.812 176.300 -0.152 0.000 1.117 228 R CA -0.511 55.520 56.100 -0.115 0.000 1.108 228 R CB -0.047 30.172 30.300 -0.135 0.000 1.126 228 R HN 0.584 nan 8.270 nan 0.000 0.548 229 L N 2.100 123.134 121.223 -0.315 0.000 2.395 229 L HA 0.330 4.670 4.340 -0.001 0.000 0.269 229 L C 0.556 177.384 176.870 -0.069 0.000 1.133 229 L CA 0.060 54.709 54.840 -0.318 0.000 0.812 229 L CB 1.668 43.341 42.059 -0.643 0.000 1.125 229 L HN 0.431 nan 8.230 nan 0.000 0.452 230 T N 2.422 116.982 114.554 0.011 0.000 2.729 230 T HA 0.488 4.837 4.350 -0.001 0.000 0.296 230 T C -0.158 174.654 174.700 0.187 0.000 0.928 230 T CA -0.348 61.826 62.100 0.123 0.000 1.045 230 T CB 0.453 69.372 68.868 0.085 0.000 0.902 230 T HN 0.270 nan 8.240 nan 0.000 0.500 231 V N 4.030 124.087 119.914 0.239 0.000 2.667 231 V HA 0.505 4.624 4.120 -0.001 0.000 0.308 231 V C 0.272 176.477 176.094 0.186 0.000 1.048 231 V CA -1.032 61.421 62.300 0.254 0.000 0.928 231 V CB 1.904 33.899 31.823 0.286 0.000 1.004 231 V HN 0.610 nan 8.190 nan 0.000 0.444 232 V N 6.017 126.035 119.914 0.174 0.000 2.461 232 V HA 0.452 4.572 4.120 -0.001 0.000 0.275 232 V C -2.076 174.068 176.094 0.082 0.000 1.047 232 V CA -1.849 60.520 62.300 0.116 0.000 0.955 232 V CB 1.600 33.486 31.823 0.107 0.000 0.988 232 V HN 0.879 nan 8.190 nan 0.000 0.471 233 P HA 0.240 nan 4.420 nan 0.000 0.281 233 P C -0.694 176.588 177.300 -0.030 0.000 1.286 233 P CA 0.119 63.235 63.100 0.027 0.000 0.772 233 P CB 1.201 32.919 31.700 0.030 0.000 0.862 234 V N 1.372 121.252 119.914 -0.057 0.000 2.815 234 V HA 0.772 4.892 4.120 -0.001 0.000 0.314 234 V C 0.272 176.288 176.094 -0.130 0.000 1.064 234 V CA -0.927 61.276 62.300 -0.163 0.000 0.952 234 V CB 1.535 33.145 31.823 -0.356 0.000 1.020 234 V HN 0.628 nan 8.190 nan 0.000 0.439 235 S N 1.226 116.830 115.700 -0.160 0.000 2.730 235 S HA 0.432 4.901 4.470 -0.001 0.000 0.284 235 S C 0.794 175.281 174.600 -0.189 0.000 1.153 235 S CA 0.096 58.221 58.200 -0.126 0.000 0.995 235 S CB 1.566 64.709 63.200 -0.095 0.000 1.058 235 S HN 0.934 nan 8.310 nan 0.000 0.552 236 E N 0.235 120.353 120.200 -0.136 0.000 2.051 236 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 236 E C 1.458 177.956 176.600 -0.171 0.000 0.991 236 E CA 1.323 57.626 56.400 -0.161 0.000 0.799 236 E CB -0.159 29.506 29.700 -0.058 0.000 0.748 236 E HN 0.719 nan 8.360 nan 0.000 0.449 237 E N 0.696 120.825 120.200 -0.118 0.000 2.153 237 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 237 E C 1.742 178.268 176.600 -0.123 0.000 0.988 237 E CA 0.946 57.287 56.400 -0.099 0.000 0.811 237 E CB -0.020 29.639 29.700 -0.068 0.000 0.746 237 E HN 0.342 nan 8.360 nan 0.000 0.466 238 E N -0.440 119.663 120.200 -0.163 0.000 2.106 238 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 238 E C 1.969 178.429 176.600 -0.232 0.000 0.984 238 E CA 1.021 57.307 56.400 -0.189 0.000 0.806 238 E CB 0.120 29.682 29.700 -0.230 0.000 0.750 238 E HN 0.110 nan 8.360 nan 0.000 0.458 239 V N 1.170 120.895 119.914 -0.314 0.000 2.488 239 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 239 V C 2.401 178.387 176.094 -0.180 0.000 1.046 239 V CA 1.413 63.516 62.300 -0.327 0.000 1.053 239 V CB -0.438 30.976 31.823 -0.682 0.000 0.679 239 V HN 0.174 nan 8.190 nan 0.000 0.458 240 R N -0.020 120.382 120.500 -0.162 0.000 2.080 240 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 240 R C 2.424 178.692 176.300 -0.053 0.000 1.137 240 R CA 1.783 57.828 56.100 -0.093 0.000 0.943 240 R CB -0.190 30.066 30.300 -0.073 0.000 0.846 240 R HN 0.403 nan 8.270 nan 0.000 0.431 241 E N 0.244 120.413 120.200 -0.052 0.000 2.051 241 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 241 E C 1.840 178.445 176.600 0.008 0.000 0.991 241 E CA 1.363 57.749 56.400 -0.023 0.000 0.799 241 E CB -0.307 29.374 29.700 -0.031 0.000 0.748 241 E HN 0.448 nan 8.360 nan 0.000 0.449 242 A N 0.892 123.722 122.820 0.017 0.000 1.940 242 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 242 A C 2.414 180.059 177.584 0.102 0.000 1.176 242 A CA 1.254 53.346 52.037 0.093 0.000 0.631 242 A CB -0.663 18.466 19.000 0.214 0.000 0.814 242 A HN 0.210 nan 8.150 nan 0.000 0.446 243 L N -1.069 120.192 121.223 0.063 0.000 1.988 243 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 243 L C 2.553 179.520 176.870 0.161 0.000 1.071 243 L CA 1.175 56.063 54.840 0.079 0.000 0.744 243 L CB -0.656 41.381 42.059 -0.037 0.000 0.893 243 L HN 0.226 nan 8.230 nan 0.000 0.433 244 V N -0.059 119.903 119.914 0.080 0.000 2.324 244 V HA -0.356 3.764 4.120 -0.001 0.000 0.250 244 V C 2.725 178.852 176.094 0.054 0.000 1.060 244 V CA 2.047 64.384 62.300 0.060 0.000 1.042 244 V CB -0.564 31.271 31.823 0.020 0.000 0.650 244 V HN 0.399 nan 8.190 nan 0.000 0.450 245 R N 0.175 120.707 120.500 0.053 0.000 2.073 245 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 245 R C 2.235 178.562 176.300 0.044 0.000 1.134 245 R CA 1.761 57.885 56.100 0.040 0.000 0.952 245 R CB -0.420 29.904 30.300 0.041 0.000 0.850 245 R HN 0.474 nan 8.270 nan 0.000 0.433 246 S N -0.771 114.983 115.700 0.090 0.000 2.603 246 S HA 0.119 4.588 4.470 -0.001 0.000 0.229 246 S C 0.769 175.353 174.600 -0.027 0.000 0.972 246 S CA 0.811 59.060 58.200 0.081 0.000 0.935 246 S CB 0.449 63.767 63.200 0.196 0.000 0.769 246 S HN 0.705 nan 8.310 nan 0.000 0.536 247 G N 0.420 109.202 108.800 -0.029 0.000 2.164 247 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.212 247 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.212 247 G C -0.360 174.396 174.900 -0.241 0.000 1.031 247 G CA -0.474 44.543 45.100 -0.139 0.000 0.730 247 G HN 0.465 nan 8.290 nan 0.000 0.501 248 Y N -0.482 119.792 120.300 -0.043 0.000 2.487 248 Y HA 0.650 5.199 4.550 -0.001 0.000 0.337 248 Y C 0.552 176.409 175.900 -0.070 0.000 1.076 248 Y CA -0.965 57.100 58.100 -0.058 0.000 1.115 248 Y CB 1.697 40.127 38.460 -0.050 0.000 1.235 248 Y HN 0.078 nan 8.280 nan 0.000 0.468 249 K N 2.234 122.686 120.400 0.086 0.000 2.293 249 K HA 0.474 4.793 4.320 -0.001 0.000 0.267 249 K C -1.450 175.117 176.600 -0.054 0.000 1.010 249 K CA -0.525 55.755 56.287 -0.011 0.000 0.875 249 K CB 0.751 33.215 32.500 -0.060 0.000 1.106 249 K HN 0.537 nan 8.250 nan 0.000 0.450 250 V N 6.835 126.713 119.914 -0.059 0.000 2.400 250 V HA 0.025 4.145 4.120 -0.001 0.000 0.263 250 V C 1.403 177.392 176.094 -0.175 0.000 1.026 250 V CA -0.048 62.191 62.300 -0.102 0.000 1.077 250 V CB 0.295 32.081 31.823 -0.062 0.000 1.054 250 V HN 0.773 nan 8.190 nan 0.000 0.477 251 R N 2.609 122.905 120.500 -0.340 0.000 2.153 251 R HA 0.113 4.453 4.340 -0.001 0.000 0.218 251 R C 0.257 176.402 176.300 -0.258 0.000 1.072 251 R CA 0.523 56.309 56.100 -0.523 0.000 0.990 251 R CB 0.038 29.505 30.300 -1.388 0.000 0.889 251 R HN 0.842 nan 8.270 nan 0.000 0.452 252 D N -0.918 119.440 120.400 -0.070 0.000 2.746 252 D HA 0.252 4.892 4.640 -0.001 0.000 0.211 252 D C -2.074 174.319 176.300 0.154 0.000 1.242 252 D CA -0.518 53.561 54.000 0.132 0.000 0.790 252 D CB 1.008 42.021 40.800 0.355 0.000 1.744 252 D HN -0.141 nan 8.370 nan 0.000 0.520 253 L N 3.808 125.130 121.223 0.164 0.000 2.528 253 L HA 0.655 4.995 4.340 -0.001 0.000 0.267 253 L C -1.398 175.622 176.870 0.250 0.000 0.961 253 L CA -0.165 54.782 54.840 0.178 0.000 0.866 253 L CB 1.322 43.428 42.059 0.078 0.000 1.248 253 L HN 0.596 nan 8.230 nan 0.000 0.404 254 R N 2.107 122.842 120.500 0.393 0.000 2.837 254 R HA 0.893 5.232 4.340 -0.001 0.000 0.271 254 R C -1.019 175.607 176.300 0.542 0.000 0.993 254 R CA -0.890 55.471 56.100 0.436 0.000 0.931 254 R CB 1.790 32.383 30.300 0.488 0.000 1.206 254 R HN 0.430 nan 8.270 nan 0.000 0.474 255 T N 0.908 115.697 114.554 0.392 0.000 2.912 255 T HA 0.374 4.724 4.350 -0.001 0.000 0.288 255 T C -1.748 172.966 174.700 0.024 0.000 1.030 255 T CA -0.507 61.739 62.100 0.242 0.000 1.020 255 T CB 0.989 69.926 68.868 0.115 0.000 1.056 255 T HN 0.527 nan 8.240 nan 0.000 0.480 256 Y N 2.457 122.480 120.300 -0.461 0.000 2.329 256 Y HA 0.591 5.141 4.550 -0.001 0.000 0.328 256 Y C -1.089 174.554 175.900 -0.428 0.000 0.992 256 Y CA -1.109 56.495 58.100 -0.827 0.000 1.151 256 Y CB 0.591 37.875 38.460 -1.960 0.000 1.150 256 Y HN 0.567 nan 8.280 nan 0.000 0.450 257 I N 7.383 127.499 120.570 -0.757 0.000 2.379 257 I HA 0.121 4.291 4.170 -0.001 0.000 0.290 257 I C 0.092 175.793 176.117 -0.693 0.000 1.063 257 I CA -0.347 60.635 61.300 -0.530 0.000 1.351 257 I CB 0.804 38.592 38.000 -0.353 0.000 1.410 257 I HN 0.664 nan 8.210 nan 0.000 0.505 258 M N 10.174 129.555 119.600 -0.364 0.000 2.356 258 M HA 0.186 4.666 4.480 -0.001 0.000 0.348 258 M C -2.253 173.918 176.300 -0.216 0.000 1.595 258 M CA -1.291 53.872 55.300 -0.229 0.000 1.095 258 M CB -0.174 32.363 32.600 -0.106 0.000 1.963 258 M HN 0.195 nan 8.290 nan 0.000 0.459 259 P HA 0.079 nan 4.420 nan 0.000 0.269 259 P C -0.225 177.026 177.300 -0.081 0.000 1.217 259 P CA 0.061 63.100 63.100 -0.101 0.000 0.783 259 P CB 0.519 32.229 31.700 0.016 0.000 0.898 260 A N 2.073 124.885 122.820 -0.013 0.000 1.908 260 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 260 A C 1.930 179.519 177.584 0.008 0.000 1.181 260 A CA 2.270 54.304 52.037 -0.006 0.000 0.627 260 A CB -1.944 17.067 19.000 0.018 0.000 0.818 260 A HN 0.854 nan 8.150 nan 0.000 0.445 261 H N -1.396 117.654 119.070 -0.034 0.000 2.545 261 H HA 0.194 4.750 4.556 -0.001 0.000 0.282 261 H C 1.218 176.528 175.328 -0.031 0.000 1.020 261 H CA 1.266 57.297 56.048 -0.028 0.000 1.243 261 H CB -0.276 29.472 29.762 -0.023 0.000 1.377 261 H HN 0.370 nan 8.280 nan 0.000 0.581 262 L N 0.618 121.525 121.223 -0.527 0.000 2.607 262 L HA 0.131 4.471 4.340 -0.001 0.000 0.228 262 L C 0.228 176.965 176.870 -0.221 0.000 1.123 262 L CA 0.052 54.635 54.840 -0.428 0.000 0.890 262 L CB 0.086 41.903 42.059 -0.403 0.000 1.103 262 L HN 0.406 nan 8.230 nan 0.000 0.468 263 Q N 0.865 120.572 119.800 -0.156 0.000 2.566 263 Q HA 0.100 4.439 4.340 -0.001 0.000 0.221 263 Q C 0.768 176.723 176.000 -0.076 0.000 1.195 263 Q CA -0.097 55.639 55.803 -0.113 0.000 0.967 263 Q CB 0.470 29.158 28.738 -0.084 0.000 1.337 263 Q HN 0.174 nan 8.270 nan 0.000 0.553 264 T N -2.300 112.203 114.554 -0.085 0.000 3.235 264 T HA 0.254 4.603 4.350 -0.001 0.000 0.251 264 T C 1.208 175.909 174.700 0.001 0.000 1.060 264 T CA 0.153 62.226 62.100 -0.044 0.000 0.949 264 T CB 0.119 68.950 68.868 -0.062 0.000 1.020 264 T HN 0.751 nan 8.240 nan 0.000 0.564 265 G N 1.097 109.911 108.800 0.024 0.000 2.179 265 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 265 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 265 G C 0.742 175.769 174.900 0.211 0.000 1.010 265 G CA 0.442 45.633 45.100 0.152 0.000 0.736 265 G HN 1.225 nan 8.290 nan 0.000 0.513 266 V N -2.889 117.058 119.914 0.055 0.000 3.471 266 V HA 0.497 4.617 4.120 -0.001 0.000 0.258 266 V C 0.603 176.693 176.094 -0.006 0.000 1.192 266 V CA 1.196 63.545 62.300 0.081 0.000 1.116 266 V CB -0.069 31.737 31.823 -0.029 0.000 0.792 266 V HN 0.748 nan 8.190 nan 0.000 0.459 267 D N -0.565 119.583 120.400 -0.419 0.000 2.738 267 D HA 0.231 4.870 4.640 -0.001 0.000 0.308 267 D C -0.916 174.709 176.300 -1.125 0.000 1.311 267 D CA 0.182 53.557 54.000 -1.041 0.000 0.799 267 D CB 0.241 40.779 40.800 -0.437 0.000 1.332 267 D HN 0.104 nan 8.370 nan 0.000 0.441 268 D N -0.306 119.402 120.400 -1.152 0.000 2.593 268 D HA 0.170 4.810 4.640 -0.001 0.000 0.241 268 D C 0.056 176.167 176.300 -0.316 0.000 1.257 268 D CA -0.445 53.196 54.000 -0.599 0.000 0.828 268 D CB -0.149 40.354 40.800 -0.495 0.000 1.049 268 D HN 0.249 nan 8.370 nan 0.000 0.490 269 V N 1.034 120.777 119.914 -0.284 0.000 2.788 269 V HA -0.039 4.081 4.120 -0.001 0.000 0.307 269 V C 0.951 176.985 176.094 -0.101 0.000 1.069 269 V CA 0.508 62.722 62.300 -0.144 0.000 1.173 269 V CB 1.058 32.811 31.823 -0.116 0.000 0.925 269 V HN 0.080 nan 8.190 nan 0.000 0.492 270 K N 4.175 124.542 120.400 -0.055 0.000 2.365 270 K HA 0.378 4.698 4.320 -0.001 0.000 0.195 270 K C 0.437 177.000 176.600 -0.061 0.000 1.079 270 K CA 0.956 57.208 56.287 -0.058 0.000 0.979 270 K CB 0.960 33.434 32.500 -0.042 0.000 0.929 270 K HN 0.860 nan 8.250 nan 0.000 0.523 271 G N -0.009 108.783 108.800 -0.014 0.000 2.523 271 G HA2 0.444 4.403 3.960 -0.001 0.000 0.291 271 G HA3 0.444 4.403 3.960 -0.001 0.000 0.291 271 G C -1.717 173.243 174.900 0.099 0.000 1.450 271 G CA -0.548 44.548 45.100 -0.007 0.000 0.790 271 G HN -0.160 nan 8.290 nan 0.000 0.496 272 V N 0.389 120.369 119.914 0.110 0.000 2.680 272 V HA 0.758 4.878 4.120 -0.001 0.000 0.309 272 V C -0.685 175.567 176.094 0.263 0.000 1.052 272 V CA -0.709 61.700 62.300 0.181 0.000 0.908 272 V CB 1.400 33.361 31.823 0.229 0.000 1.001 272 V HN 0.887 nan 8.190 nan 0.000 0.431 273 F N 3.157 123.252 119.950 0.242 0.000 2.508 273 F HA 0.847 5.373 4.527 -0.001 0.000 0.325 273 F C -1.266 174.757 175.800 0.372 0.000 1.090 273 F CA -1.552 56.636 58.000 0.314 0.000 0.945 273 F CB 1.451 40.542 39.000 0.151 0.000 1.156 273 F HN 0.389 nan 8.300 nan 0.000 0.463 274 F N 3.356 123.591 119.950 0.475 0.000 2.477 274 F HA 0.825 5.352 4.527 -0.001 0.000 0.335 274 F C -1.166 174.794 175.800 0.268 0.000 1.130 274 F CA -1.039 57.068 58.000 0.179 0.000 0.948 274 F CB 1.192 40.153 39.000 -0.065 0.000 1.154 274 F HN 0.926 nan 8.300 nan 0.000 0.439 275 A N 5.628 128.154 122.820 -0.489 0.000 2.343 275 A HA 0.601 4.920 4.320 -0.001 0.000 0.316 275 A C -2.291 174.971 177.584 -0.538 0.000 1.104 275 A CA -0.470 51.373 52.037 -0.322 0.000 0.768 275 A CB 0.667 19.653 19.000 -0.024 0.000 1.213 275 A HN 0.829 nan 8.150 nan 0.000 0.456 276 W N 3.213 124.232 121.300 -0.468 0.000 2.336 276 W HA 0.684 5.344 4.660 -0.001 0.000 0.315 276 W C -0.619 175.811 176.519 -0.150 0.000 1.016 276 W CA -1.262 55.892 57.345 -0.318 0.000 1.318 276 W CB 0.939 30.312 29.460 -0.145 0.000 1.247 276 W HN 0.946 nan 8.180 nan 0.000 0.414 277 A N 4.932 127.816 122.820 0.106 0.000 2.374 277 A HA 0.720 5.039 4.320 -0.001 0.000 0.317 277 A C -1.349 176.320 177.584 0.142 0.000 1.094 277 A CA -0.736 51.268 52.037 -0.056 0.000 0.765 277 A CB 1.941 20.774 19.000 -0.279 0.000 1.268 277 A HN 0.599 nan 8.150 nan 0.000 0.438 278 Q N 1.179 121.052 119.800 0.122 0.000 2.340 278 Q HA 0.431 4.771 4.340 -0.001 0.000 0.268 278 Q C -0.664 175.409 176.000 0.122 0.000 1.031 278 Q CA -0.631 55.215 55.803 0.072 0.000 0.804 278 Q CB 1.423 30.073 28.738 -0.146 0.000 1.286 278 Q HN 0.710 nan 8.270 nan 0.000 0.448 279 K N 2.461 122.848 120.400 -0.021 0.000 2.326 279 K HA 0.207 4.526 4.320 -0.001 0.000 0.275 279 K C -0.906 175.567 176.600 -0.212 0.000 1.018 279 K CA -0.376 55.702 56.287 -0.349 0.000 0.962 279 K CB 0.801 33.055 32.500 -0.411 0.000 0.953 279 K HN 0.468 nan 8.250 nan 0.000 0.475 280 V N 3.548 123.337 119.914 -0.209 0.000 2.508 280 V HA 0.390 4.510 4.120 -0.001 0.000 0.281 280 V C 0.794 176.818 176.094 -0.116 0.000 1.041 280 V CA 0.390 62.611 62.300 -0.131 0.000 1.016 280 V CB 0.705 32.464 31.823 -0.106 0.000 0.984 280 V HN 1.005 nan 8.190 nan 0.000 0.478 281 G N 0.000 108.748 108.800 -0.086 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925