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 2jbm_1_G DATA FIRST_RESID 4 DATA SEQUENCE DAEGLALLLP PVTLAALVDS WLREDCPGLN YAALVSGAGP SQAALWAKSP DATA SEQUENCE GVLAGQPFFD AIFTQLNCQV SWFLPEGSKL VPVARVAEVR GPAHCLLLGE DATA SEQUENCE RVALNTLARC SGIASAAAAA VEAARGAGWT GHVAGTRKTT PGFRLVEKYG DATA SEQUENCE LLVGGAASHR YDLGGLVMVK DNHVVAAGGV EKAVRAARQA ADFALKVEVE DATA SEQUENCE CSSLQEAVQA AEAGADLVLL DNFKPEELHP TATVLKAQFP SVAVEASGGI DATA SEQUENCE TLDNLPQFCG PHIDVISMGM LTQAAPALDF SLKLF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.272 176.300 -0.047 0.000 2.045 4 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 4 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 5 A N 3.259 126.045 122.820 -0.058 0.000 1.940 5 A HA -0.190 4.130 4.320 0.000 0.000 0.219 5 A C 1.621 179.171 177.584 -0.056 0.000 1.176 5 A CA 1.706 53.696 52.037 -0.078 0.000 0.631 5 A CB -0.429 18.521 19.000 -0.084 0.000 0.814 5 A HN 0.738 nan 8.150 nan 0.000 0.446 6 E N -0.958 119.216 120.200 -0.043 0.000 2.204 6 E HA -0.076 4.274 4.350 0.000 0.000 0.194 6 E C 1.911 178.499 176.600 -0.020 0.000 0.989 6 E CA 0.643 57.021 56.400 -0.037 0.000 0.824 6 E CB -0.263 29.416 29.700 -0.035 0.000 0.756 6 E HN 0.624 nan 8.360 nan 0.000 0.477 7 G N 0.676 109.466 108.800 -0.016 0.000 2.813 7 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 7 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 7 G C 1.387 176.294 174.900 0.012 0.000 1.150 7 G CA -0.124 44.972 45.100 -0.007 0.000 0.785 7 G HN 0.057 nan 8.290 nan 0.000 0.535 8 L N 0.987 122.228 121.223 0.031 0.000 2.275 8 L HA 0.023 4.363 4.340 0.000 0.000 0.215 8 L C 3.079 180.073 176.870 0.208 0.000 1.119 8 L CA 1.459 56.354 54.840 0.092 0.000 0.790 8 L CB -1.271 40.798 42.059 0.017 0.000 0.919 8 L HN 0.328 nan 8.230 nan 0.000 0.443 9 A N 0.111 123.020 122.820 0.149 0.000 2.024 9 A HA -0.154 4.166 4.320 0.000 0.000 0.220 9 A C 2.282 179.831 177.584 -0.059 0.000 1.164 9 A CA 0.988 53.026 52.037 0.003 0.000 0.643 9 A CB -0.519 18.437 19.000 -0.074 0.000 0.806 9 A HN 0.415 nan 8.150 nan 0.000 0.451 10 L N -0.750 120.461 121.223 -0.020 0.000 2.265 10 L HA -0.152 4.188 4.340 0.000 0.000 0.215 10 L C 2.105 178.955 176.870 -0.035 0.000 1.117 10 L CA 0.654 55.474 54.840 -0.034 0.000 0.782 10 L CB -0.616 41.431 42.059 -0.021 0.000 0.914 10 L HN 0.392 nan 8.230 nan 0.000 0.441 11 L N -0.144 121.075 121.223 -0.008 0.000 2.362 11 L HA -0.077 4.263 4.340 0.000 0.000 0.219 11 L C 0.705 177.547 176.870 -0.047 0.000 1.134 11 L CA 0.525 55.361 54.840 -0.006 0.000 0.807 11 L CB -0.135 41.960 42.059 0.060 0.000 0.927 11 L HN 0.237 nan 8.230 nan 0.000 0.447 12 L N 1.013 122.175 121.223 -0.101 0.000 2.277 12 L HA 0.354 4.694 4.340 0.000 0.000 0.284 12 L C -2.193 174.592 176.870 -0.141 0.000 1.028 12 L CA -1.982 52.763 54.840 -0.158 0.000 0.835 12 L CB 0.568 42.420 42.059 -0.346 0.000 1.215 12 L HN -0.201 nan 8.230 nan 0.000 0.425 13 P HA 0.110 nan 4.420 nan 0.000 0.268 13 P C -1.904 175.335 177.300 -0.102 0.000 1.204 13 P CA -1.146 61.901 63.100 -0.088 0.000 0.768 13 P CB 0.288 31.948 31.700 -0.067 0.000 0.842 14 P HA -0.109 nan 4.420 nan 0.000 0.219 14 P C 1.178 178.425 177.300 -0.088 0.000 1.150 14 P CA 0.988 64.031 63.100 -0.096 0.000 0.814 14 P CB 0.076 31.732 31.700 -0.074 0.000 0.787 15 V N 0.407 120.277 119.914 -0.073 0.000 2.453 15 V HA -0.167 3.953 4.120 0.000 0.000 0.247 15 V C 2.587 178.636 176.094 -0.076 0.000 1.048 15 V CA 2.427 64.686 62.300 -0.067 0.000 1.049 15 V CB -1.912 29.880 31.823 -0.052 0.000 0.672 15 V HN 0.171 nan 8.190 nan 0.000 0.457 16 T N 0.626 115.136 114.554 -0.073 0.000 2.746 16 T HA -0.137 4.213 4.350 0.000 0.000 0.267 16 T C 1.918 176.560 174.700 -0.097 0.000 1.039 16 T CA 1.486 63.544 62.100 -0.069 0.000 1.142 16 T CB -0.288 68.553 68.868 -0.046 0.000 0.866 16 T HN 0.272 nan 8.240 nan 0.000 0.444 17 L N 0.673 121.829 121.223 -0.112 0.000 2.046 17 L HA -0.107 4.233 4.340 0.000 0.000 0.208 17 L C 3.113 179.875 176.870 -0.181 0.000 1.077 17 L CA 1.340 56.096 54.840 -0.140 0.000 0.747 17 L CB -0.786 41.167 42.059 -0.177 0.000 0.896 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 A N 0.055 122.788 122.820 -0.144 0.000 1.902 18 A HA -0.187 4.133 4.320 0.000 0.000 0.217 18 A C 2.520 180.003 177.584 -0.168 0.000 1.181 18 A CA 1.830 53.785 52.037 -0.137 0.000 0.623 18 A CB -0.674 18.268 19.000 -0.096 0.000 0.818 18 A HN 0.421 nan 8.150 nan 0.000 0.443 19 A N -0.822 121.904 122.820 -0.157 0.000 1.902 19 A HA 0.002 4.322 4.320 0.000 0.000 0.217 19 A C 2.115 179.545 177.584 -0.256 0.000 1.181 19 A CA 1.709 53.651 52.037 -0.158 0.000 0.623 19 A CB -0.586 18.348 19.000 -0.109 0.000 0.818 19 A HN 0.505 nan 8.150 nan 0.000 0.443 20 L N -0.205 120.803 121.223 -0.357 0.000 1.994 20 L HA -0.109 4.231 4.340 0.000 0.000 0.208 20 L C 2.528 178.699 176.870 -1.166 0.000 1.071 20 L CA 1.785 56.225 54.840 -0.667 0.000 0.745 20 L CB -0.677 41.013 42.059 -0.615 0.000 0.892 20 L HN 0.174 nan 8.230 nan 0.000 0.431 21 V N -0.085 119.296 119.914 -0.888 0.000 2.287 21 V HA -0.334 3.786 4.120 0.000 0.000 0.248 21 V C 2.262 178.186 176.094 -0.283 0.000 1.053 21 V CA 2.025 63.978 62.300 -0.578 0.000 1.027 21 V CB -0.709 30.961 31.823 -0.255 0.000 0.646 21 V HN 0.463 nan 8.190 nan 0.000 0.447 22 D N 0.188 120.448 120.400 -0.235 0.000 2.123 22 D HA -0.143 4.497 4.640 0.000 0.000 0.196 22 D C 2.426 178.672 176.300 -0.090 0.000 0.992 22 D CA 1.803 55.728 54.000 -0.126 0.000 0.833 22 D CB -0.363 40.373 40.800 -0.107 0.000 0.954 22 D HN 0.613 nan 8.370 nan 0.000 0.455 23 S N -0.360 115.251 115.700 -0.147 0.000 2.383 23 S HA -0.147 4.323 4.470 0.000 0.000 0.227 23 S C 1.946 176.618 174.600 0.120 0.000 1.026 23 S CA 0.531 58.707 58.200 -0.040 0.000 0.981 23 S CB -0.617 62.550 63.200 -0.055 0.000 0.818 23 S HN 0.262 nan 8.310 nan 0.000 0.472 24 W N 1.715 123.016 121.300 0.001 0.000 2.381 24 W HA 0.258 4.918 4.660 0.000 0.000 0.301 24 W C 2.234 178.732 176.519 -0.034 0.000 1.205 24 W CA -0.258 57.080 57.345 -0.012 0.000 1.285 24 W CB -1.328 28.131 29.460 -0.001 0.000 1.133 24 W HN 0.330 nan 8.180 nan 0.000 0.521 25 L N -0.096 121.233 121.223 0.176 0.000 2.093 25 L HA -0.149 4.191 4.340 0.000 0.000 0.208 25 L C 2.763 179.661 176.870 0.046 0.000 1.085 25 L CA 1.393 56.273 54.840 0.067 0.000 0.755 25 L CB -0.804 41.260 42.059 0.008 0.000 0.904 25 L HN -0.086 nan 8.230 nan 0.000 0.435 26 R N 0.442 120.968 120.500 0.044 0.000 2.081 26 R HA -0.225 4.115 4.340 0.000 0.000 0.235 26 R C 2.232 178.558 176.300 0.043 0.000 1.131 26 R CA 1.788 57.907 56.100 0.031 0.000 0.960 26 R CB -0.152 30.161 30.300 0.021 0.000 0.856 26 R HN 0.384 nan 8.270 nan 0.000 0.436 27 E N 0.057 120.298 120.200 0.069 0.000 2.085 27 E HA -0.245 4.105 4.350 0.000 0.000 0.194 27 E C 1.170 177.794 176.600 0.039 0.000 0.994 27 E CA 1.898 58.334 56.400 0.060 0.000 0.801 27 E CB -0.099 29.651 29.700 0.083 0.000 0.743 27 E HN 0.276 nan 8.360 nan 0.000 0.453 28 D N -1.078 119.346 120.400 0.040 0.000 2.289 28 D HA -0.028 4.612 4.640 0.000 0.000 0.207 28 D C -0.526 175.790 176.300 0.027 0.000 0.966 28 D CA 0.320 54.335 54.000 0.025 0.000 0.868 28 D CB 0.366 41.175 40.800 0.016 0.000 0.943 28 D HN 0.078 nan 8.370 nan 0.000 0.514 29 C N 1.438 120.753 119.300 0.025 0.000 3.452 29 C HA 0.388 4.848 4.460 0.000 0.000 0.251 29 C C -1.746 173.250 174.990 0.011 0.000 1.160 29 C CA -1.156 57.873 59.018 0.019 0.000 1.328 29 C CB 0.406 28.151 27.740 0.008 0.000 1.819 29 C HN 0.139 nan 8.230 nan 0.000 0.543 30 P HA 0.160 nan 4.420 nan 0.000 0.229 30 P C 0.864 178.165 177.300 0.001 0.000 1.160 30 P CA 1.256 64.364 63.100 0.014 0.000 0.777 30 P CB 0.580 32.294 31.700 0.023 0.000 0.814 31 G N -0.259 108.537 108.800 -0.008 0.000 3.359 31 G HA2 0.460 4.420 3.960 0.000 0.000 0.187 31 G HA3 0.460 4.420 3.960 0.000 0.000 0.187 31 G C -0.844 173.990 174.900 -0.110 0.000 1.294 31 G CA -0.524 44.553 45.100 -0.038 0.000 0.769 31 G HN 0.035 nan 8.290 nan 0.000 0.733 32 L N 1.551 122.637 121.223 -0.230 0.000 2.380 32 L HA 0.279 4.619 4.340 0.000 0.000 0.273 32 L C -0.097 176.464 176.870 -0.515 0.000 1.138 32 L CA -0.546 54.024 54.840 -0.449 0.000 0.832 32 L CB 0.960 42.561 42.059 -0.763 0.000 1.124 32 L HN 0.369 nan 8.230 nan 0.000 0.454 33 N N 1.927 120.440 118.700 -0.312 0.000 3.034 33 N HA 0.085 4.825 4.740 0.000 0.000 0.265 33 N C 0.625 176.064 175.510 -0.119 0.000 1.166 33 N CA -0.093 52.869 53.050 -0.146 0.000 1.081 33 N CB 0.048 38.517 38.487 -0.029 0.000 1.378 33 N HN 0.370 nan 8.380 nan 0.000 0.520 34 Y N 1.145 121.460 120.300 0.025 0.000 2.151 34 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 34 Y C 2.259 178.173 175.900 0.023 0.000 1.166 34 Y CA 1.579 59.691 58.100 0.019 0.000 1.163 34 Y CB -0.376 38.093 38.460 0.015 0.000 0.974 34 Y HN 0.558 nan 8.280 nan 0.000 0.511 35 A N 0.206 123.136 122.820 0.184 0.000 2.125 35 A HA -0.041 4.279 4.320 0.000 0.000 0.219 35 A C 2.388 180.029 177.584 0.096 0.000 1.156 35 A CA 1.218 53.328 52.037 0.122 0.000 0.671 35 A CB -1.050 18.014 19.000 0.107 0.000 0.794 35 A HN 0.441 nan 8.150 nan 0.000 0.459 36 A N 0.017 122.891 122.820 0.089 0.000 1.978 36 A HA -0.077 4.243 4.320 0.000 0.000 0.220 36 A C 2.000 179.597 177.584 0.023 0.000 1.170 36 A CA 1.451 53.540 52.037 0.087 0.000 0.636 36 A CB -0.512 18.537 19.000 0.081 0.000 0.810 36 A HN 0.509 nan 8.150 nan 0.000 0.448 37 L N -0.621 120.617 121.223 0.025 0.000 2.376 37 L HA -0.090 4.250 4.340 0.000 0.000 0.219 37 L C 2.226 179.108 176.870 0.021 0.000 1.133 37 L CA 0.443 55.289 54.840 0.010 0.000 0.816 37 L CB -0.357 41.719 42.059 0.029 0.000 0.933 37 L HN 0.249 nan 8.230 nan 0.000 0.449 38 V N -0.666 119.273 119.914 0.041 0.000 2.407 38 V HA -0.172 3.948 4.120 0.000 0.000 0.245 38 V C 2.552 178.667 176.094 0.036 0.000 1.041 38 V CA 1.873 64.197 62.300 0.040 0.000 1.040 38 V CB -0.146 31.707 31.823 0.050 0.000 0.671 38 V HN 0.577 nan 8.190 nan 0.000 0.455 39 S N -0.530 115.198 115.700 0.047 0.000 2.439 39 S HA 0.339 4.809 4.470 0.000 0.000 0.224 39 S C 1.338 175.959 174.600 0.035 0.000 1.029 39 S CA 0.663 58.893 58.200 0.051 0.000 0.946 39 S CB 0.108 63.355 63.200 0.079 0.000 0.797 39 S HN 1.226 nan 8.310 nan 0.000 0.504 40 G N 1.081 109.887 108.800 0.010 0.000 2.741 40 G HA2 0.135 4.095 3.960 0.000 0.000 0.222 40 G HA3 0.135 4.095 3.960 0.000 0.000 0.222 40 G C 0.370 175.261 174.900 -0.016 0.000 1.364 40 G CA -0.196 44.880 45.100 -0.040 0.000 0.866 40 G HN 1.393 nan 8.290 nan 0.000 0.555 41 A N -0.010 122.784 122.820 -0.042 0.000 2.465 41 A HA 0.708 5.028 4.320 0.000 0.000 0.255 41 A C 1.522 179.154 177.584 0.081 0.000 1.274 41 A CA 1.393 53.471 52.037 0.068 0.000 0.920 41 A CB -0.280 18.687 19.000 -0.055 0.000 1.033 41 A HN 2.394 nan 8.150 nan 0.000 0.516 42 G N 1.262 110.085 108.800 0.039 0.000 2.321 42 G HA2 0.381 4.341 3.960 0.000 0.000 0.237 42 G HA3 0.381 4.341 3.960 0.000 0.000 0.237 42 G C -2.702 172.205 174.900 0.012 0.000 1.282 42 G CA -0.538 44.572 45.100 0.017 0.000 0.886 42 G HN 0.173 nan 8.290 nan 0.000 0.528 43 P HA 0.158 nan 4.420 nan 0.000 0.264 43 P C -0.244 177.019 177.300 -0.061 0.000 1.193 43 P CA 0.336 63.418 63.100 -0.030 0.000 0.763 43 P CB 0.982 32.664 31.700 -0.031 0.000 0.810 44 S N 2.186 117.830 115.700 -0.094 0.000 2.661 44 S HA 0.631 5.101 4.470 0.000 0.000 0.285 44 S C -1.013 173.443 174.600 -0.239 0.000 1.138 44 S CA -0.752 57.358 58.200 -0.151 0.000 0.855 44 S CB 1.677 64.811 63.200 -0.109 0.000 1.136 44 S HN 0.307 nan 8.310 nan 0.000 0.484 45 Q N 0.134 119.695 119.800 -0.398 0.000 2.359 45 Q HA 0.820 5.160 4.340 0.000 0.000 0.274 45 Q C -1.287 174.352 176.000 -0.602 0.000 1.074 45 Q CA -0.588 54.872 55.803 -0.571 0.000 0.810 45 Q CB 2.234 30.400 28.738 -0.952 0.000 1.342 45 Q HN 0.825 nan 8.270 nan 0.000 0.427 46 A N 0.823 123.489 122.820 -0.256 0.000 2.449 46 A HA 0.912 5.232 4.320 0.000 0.000 0.302 46 A C -1.329 176.431 177.584 0.293 0.000 1.048 46 A CA -0.597 51.488 52.037 0.080 0.000 0.708 46 A CB 1.459 20.468 19.000 0.015 0.000 1.274 46 A HN 0.721 nan 8.150 nan 0.000 0.410 47 A N 1.202 124.274 122.820 0.420 0.000 2.290 47 A HA 0.627 4.947 4.320 0.000 0.000 0.310 47 A C -0.582 176.933 177.584 -0.116 0.000 1.202 47 A CA -0.413 51.645 52.037 0.034 0.000 0.837 47 A CB 0.442 19.299 19.000 -0.239 0.000 1.139 47 A HN 1.536 nan 8.150 nan 0.000 0.509 48 L N 2.695 123.759 121.223 -0.265 0.000 2.265 48 L HA 0.634 4.974 4.340 0.000 0.000 0.288 48 L C -1.282 175.469 176.870 -0.197 0.000 1.058 48 L CA -0.103 54.654 54.840 -0.137 0.000 0.809 48 L CB 0.094 42.005 42.059 -0.245 0.000 1.179 48 L HN 0.667 nan 8.230 nan 0.000 0.429 49 W N 4.632 126.053 121.300 0.202 0.000 2.529 49 W HA 0.734 5.394 4.660 -0.000 0.000 0.321 49 W C -0.255 176.429 176.519 0.276 0.000 1.047 49 W CA -0.820 56.641 57.345 0.193 0.000 1.216 49 W CB 1.804 31.339 29.460 0.125 0.000 1.357 49 W HN 0.703 nan 8.180 nan 0.000 0.489 50 A N 3.146 126.230 122.820 0.439 0.000 2.260 50 A HA 0.469 4.789 4.320 0.000 0.000 0.308 50 A C 0.341 177.960 177.584 0.058 0.000 1.254 50 A CA -0.566 51.559 52.037 0.146 0.000 0.874 50 A CB 0.642 19.739 19.000 0.163 0.000 1.153 50 A HN 0.848 nan 8.150 nan 0.000 0.527 51 K N 0.996 121.341 120.400 -0.093 0.000 2.374 51 K HA 0.213 4.533 4.320 0.000 0.000 0.202 51 K C -0.165 176.379 176.600 -0.093 0.000 1.040 51 K CA 0.292 56.550 56.287 -0.049 0.000 1.085 51 K CB 0.746 33.231 32.500 -0.026 0.000 0.873 51 K HN 0.552 nan 8.250 nan 0.000 0.539 52 S N 1.836 117.433 115.700 -0.171 0.000 2.536 52 S HA 0.443 4.913 4.470 0.000 0.000 0.298 52 S C -2.668 171.874 174.600 -0.096 0.000 1.083 52 S CA -1.401 56.719 58.200 -0.134 0.000 0.995 52 S CB 1.893 64.987 63.200 -0.177 0.000 1.058 52 S HN -0.024 nan 8.310 nan 0.000 0.488 53 P HA 0.601 nan 4.420 nan 0.000 0.276 53 P C 0.303 177.593 177.300 -0.017 0.000 1.244 53 P CA 0.094 63.182 63.100 -0.020 0.000 0.801 53 P CB 0.912 32.607 31.700 -0.007 0.000 1.006 54 G N -0.436 108.368 108.800 0.006 0.000 2.347 54 G HA2 0.196 4.156 3.960 0.000 0.000 0.224 54 G HA3 0.196 4.156 3.960 0.000 0.000 0.224 54 G C -1.832 173.091 174.900 0.040 0.000 1.318 54 G CA -0.459 44.653 45.100 0.020 0.000 1.016 54 G HN 0.458 nan 8.290 nan 0.000 0.469 55 V N 0.848 120.795 119.914 0.056 0.000 2.540 55 V HA 0.621 4.741 4.120 0.000 0.000 0.302 55 V C -0.188 175.969 176.094 0.104 0.000 1.035 55 V CA -0.660 61.676 62.300 0.060 0.000 0.873 55 V CB 1.505 33.346 31.823 0.031 0.000 0.992 55 V HN 0.887 nan 8.190 nan 0.000 0.428 56 L N 5.055 126.341 121.223 0.105 0.000 2.361 56 L HA 0.708 5.048 4.340 0.000 0.000 0.278 56 L C 0.224 177.122 176.870 0.047 0.000 1.113 56 L CA 0.575 55.492 54.840 0.128 0.000 0.849 56 L CB 0.360 42.473 42.059 0.090 0.000 1.155 56 L HN 0.862 nan 8.230 nan 0.000 0.452 57 A N 3.386 126.254 122.820 0.081 0.000 2.488 57 A HA 0.711 5.031 4.320 0.000 0.000 0.298 57 A C 0.332 178.026 177.584 0.183 0.000 1.044 57 A CA 0.101 52.193 52.037 0.093 0.000 0.693 57 A CB 1.425 20.468 19.000 0.073 0.000 1.272 57 A HN 1.545 nan 8.150 nan 0.000 0.402 58 G N 0.591 109.588 108.800 0.329 0.000 2.183 58 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 58 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 58 G C 0.690 175.734 174.900 0.240 0.000 1.008 58 G CA 0.508 45.858 45.100 0.417 0.000 0.677 58 G HN 0.743 nan 8.290 nan 0.000 0.498 59 Q N 0.135 119.879 119.800 -0.094 0.000 2.096 59 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 59 Q C -0.304 175.698 176.000 0.004 0.000 0.993 59 Q CA 2.249 57.853 55.803 -0.333 0.000 0.862 59 Q CB -0.548 27.565 28.738 -1.041 0.000 0.915 59 Q HN 0.521 nan 8.270 nan 0.000 0.416 60 P HA -0.157 nan 4.420 nan 0.000 0.218 60 P C 0.671 177.835 177.300 -0.228 0.000 1.149 60 P CA 1.296 64.223 63.100 -0.287 0.000 0.817 60 P CB -0.134 31.177 31.700 -0.648 0.000 0.785 61 F N -2.243 117.732 119.950 0.042 0.000 2.163 61 F HA -0.020 4.507 4.527 0.000 0.000 0.297 61 F C 2.320 178.273 175.800 0.256 0.000 1.094 61 F CA 0.769 58.859 58.000 0.151 0.000 1.290 61 F CB -1.208 37.924 39.000 0.219 0.000 1.017 61 F HN -0.185 nan 8.300 nan 0.000 0.483 62 F N 1.562 121.729 119.950 0.362 0.000 2.095 62 F HA -0.259 4.268 4.527 0.000 0.000 0.298 62 F C 2.108 178.125 175.800 0.362 0.000 1.104 62 F CA 1.800 60.016 58.000 0.360 0.000 1.232 62 F CB -0.392 38.902 39.000 0.490 0.000 0.987 62 F HN -0.124 nan 8.300 nan 0.000 0.475 63 D N 0.415 121.185 120.400 0.617 0.000 2.104 63 D HA -0.188 4.452 4.640 0.000 0.000 0.194 63 D C 2.354 178.777 176.300 0.205 0.000 0.994 63 D CA 1.539 55.794 54.000 0.424 0.000 0.830 63 D CB -0.779 40.230 40.800 0.348 0.000 0.959 63 D HN 0.382 nan 8.370 nan 0.000 0.452 64 A N 0.486 123.379 122.820 0.121 0.000 1.902 64 A HA -0.149 4.171 4.320 0.000 0.000 0.217 64 A C 2.372 179.955 177.584 -0.002 0.000 1.181 64 A CA 0.954 53.009 52.037 0.030 0.000 0.623 64 A CB -0.739 18.248 19.000 -0.022 0.000 0.818 64 A HN 0.201 nan 8.150 nan 0.000 0.443 65 I N -1.792 118.764 120.570 -0.023 0.000 2.127 65 I HA -0.283 3.887 4.170 0.000 0.000 0.241 65 I C 2.301 178.252 176.117 -0.277 0.000 1.075 65 I CA 1.710 62.897 61.300 -0.189 0.000 1.334 65 I CB -0.394 37.401 38.000 -0.342 0.000 1.040 65 I HN 0.357 nan 8.210 nan 0.000 0.405 66 F N 0.253 120.138 119.950 -0.108 0.000 2.259 66 F HA -0.175 4.352 4.527 0.000 0.000 0.298 66 F C 2.663 178.421 175.800 -0.071 0.000 1.088 66 F CA 1.273 59.200 58.000 -0.120 0.000 1.358 66 F CB -0.651 38.250 39.000 -0.165 0.000 1.040 66 F HN -0.016 nan 8.300 nan 0.000 0.505 67 T N -0.658 113.965 114.554 0.116 0.000 2.684 67 T HA -0.211 4.139 4.350 0.000 0.000 0.267 67 T C 1.914 176.623 174.700 0.014 0.000 1.036 67 T CA 1.187 63.321 62.100 0.056 0.000 1.148 67 T CB -0.252 68.641 68.868 0.041 0.000 0.863 67 T HN 0.145 nan 8.240 nan 0.000 0.436 68 Q N 0.541 120.332 119.800 -0.015 0.000 2.297 68 Q HA 0.065 4.405 4.340 0.000 0.000 0.208 68 Q C 1.791 177.771 176.000 -0.033 0.000 0.981 68 Q CA 0.906 56.687 55.803 -0.036 0.000 0.876 68 Q CB -0.342 28.359 28.738 -0.062 0.000 0.921 68 Q HN 0.514 nan 8.270 nan 0.000 0.446 69 L N 0.478 121.688 121.223 -0.022 0.000 2.769 69 L HA 0.150 4.490 4.340 0.000 0.000 0.240 69 L C -0.228 176.638 176.870 -0.007 0.000 1.163 69 L CA -0.275 54.551 54.840 -0.024 0.000 0.962 69 L CB 0.032 42.073 42.059 -0.029 0.000 1.258 69 L HN 0.110 nan 8.230 nan 0.000 0.513 70 N N -0.478 118.227 118.700 0.007 0.000 2.754 70 N HA -0.165 4.575 4.740 0.000 0.000 0.248 70 N C -0.448 175.065 175.510 0.004 0.000 1.093 70 N CA 0.641 53.694 53.050 0.003 0.000 0.699 70 N CB -1.848 36.635 38.487 -0.008 0.000 1.016 70 N HN 0.302 nan 8.380 nan 0.000 0.552 71 C N 0.244 119.566 119.300 0.037 0.000 2.562 71 C HA 0.588 5.048 4.460 0.000 0.000 0.332 71 C C 0.531 175.517 174.990 -0.008 0.000 1.201 71 C CA -0.704 58.312 59.018 -0.003 0.000 1.803 71 C CB 2.036 29.777 27.740 0.003 0.000 2.328 71 C HN 0.262 nan 8.230 nan 0.000 0.500 72 Q N 0.561 120.313 119.800 -0.079 0.000 2.345 72 Q HA 0.763 5.103 4.340 0.000 0.000 0.268 72 Q C -1.138 174.775 176.000 -0.145 0.000 1.054 72 Q CA -0.418 55.346 55.803 -0.065 0.000 0.835 72 Q CB 1.765 30.471 28.738 -0.053 0.000 1.339 72 Q HN 0.531 nan 8.270 nan 0.000 0.447 73 V N 1.143 120.986 119.914 -0.117 0.000 2.540 73 V HA 0.604 4.724 4.120 0.000 0.000 0.302 73 V C -0.718 175.188 176.094 -0.313 0.000 1.035 73 V CA -0.756 61.377 62.300 -0.277 0.000 0.873 73 V CB 2.031 33.723 31.823 -0.219 0.000 0.992 73 V HN 0.750 nan 8.190 nan 0.000 0.428 74 S N 3.694 119.118 115.700 -0.460 0.000 2.474 74 S HA 0.514 4.984 4.470 0.000 0.000 0.321 74 S C -0.990 173.142 174.600 -0.779 0.000 1.080 74 S CA -0.540 57.427 58.200 -0.388 0.000 1.106 74 S CB 0.595 63.684 63.200 -0.185 0.000 0.984 74 S HN 0.631 nan 8.310 nan 0.000 0.464 75 W N 2.621 123.713 121.300 -0.347 0.000 2.365 75 W HA 0.430 5.090 4.660 -0.000 0.000 0.316 75 W C 0.197 176.566 176.519 -0.252 0.000 1.164 75 W CA -0.801 56.306 57.345 -0.398 0.000 1.204 75 W CB 0.314 29.658 29.460 -0.194 0.000 1.213 75 W HN 0.652 nan 8.180 nan 0.000 0.539 76 F N 1.585 121.630 119.950 0.158 0.000 2.731 76 F HA 0.344 4.871 4.527 0.000 0.000 0.298 76 F C 0.349 176.205 175.800 0.094 0.000 1.106 76 F CA -0.377 57.668 58.000 0.075 0.000 1.329 76 F CB -0.488 38.508 39.000 -0.007 0.000 1.100 76 F HN -0.059 nan 8.300 nan 0.000 0.592 77 L N 1.838 123.225 121.223 0.274 0.000 2.408 77 L HA 0.461 4.801 4.340 0.000 0.000 0.268 77 L C -2.408 174.516 176.870 0.090 0.000 0.986 77 L CA -2.157 52.784 54.840 0.168 0.000 0.820 77 L CB 2.435 44.586 42.059 0.154 0.000 1.303 77 L HN -0.305 nan 8.230 nan 0.000 0.411 78 P HA 0.034 nan 4.420 nan 0.000 0.272 78 P C -0.644 176.591 177.300 -0.107 0.000 1.230 78 P CA -0.383 62.692 63.100 -0.042 0.000 0.788 78 P CB 0.710 32.399 31.700 -0.017 0.000 0.949 79 E N 0.735 120.826 120.200 -0.182 0.000 2.502 79 E HA 0.227 4.577 4.350 0.000 0.000 0.261 79 E C 1.348 177.893 176.600 -0.092 0.000 0.974 79 E CA 1.681 57.978 56.400 -0.173 0.000 0.936 79 E CB -0.778 28.831 29.700 -0.151 0.000 0.926 79 E HN 0.771 nan 8.360 nan 0.000 0.459 80 G N 2.950 111.708 108.800 -0.071 0.000 2.176 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 80 G C 0.290 175.179 174.900 -0.017 0.000 0.979 80 G CA 0.259 45.330 45.100 -0.047 0.000 0.641 80 G HN 0.603 nan 8.290 nan 0.000 0.530 81 S N 1.183 116.881 115.700 -0.004 0.000 2.573 81 S HA 0.424 4.894 4.470 0.000 0.000 0.277 81 S C 0.680 175.303 174.600 0.038 0.000 1.346 81 S CA -0.212 58.001 58.200 0.022 0.000 1.034 81 S CB 0.917 64.142 63.200 0.041 0.000 0.879 81 S HN 0.332 nan 8.310 nan 0.000 0.528 82 K N 2.037 122.459 120.400 0.037 0.000 2.401 82 K HA 0.235 4.555 4.320 0.000 0.000 0.278 82 K C -0.449 176.187 176.600 0.059 0.000 1.018 82 K CA 0.146 56.457 56.287 0.041 0.000 0.981 82 K CB 0.103 32.622 32.500 0.032 0.000 0.933 82 K HN 0.478 nan 8.250 nan 0.000 0.477 83 L N 2.937 124.197 121.223 0.062 0.000 2.264 83 L HA 0.312 4.652 4.340 0.000 0.000 0.289 83 L C -0.275 176.623 176.870 0.047 0.000 1.044 83 L CA -0.981 53.902 54.840 0.072 0.000 0.807 83 L CB 1.292 43.396 42.059 0.075 0.000 1.192 83 L HN 0.114 nan 8.230 nan 0.000 0.425 84 V N 4.557 124.506 119.914 0.058 0.000 2.326 84 V HA 0.317 4.437 4.120 0.000 0.000 0.281 84 V C -2.071 174.058 176.094 0.059 0.000 1.015 84 V CA -1.703 60.625 62.300 0.047 0.000 0.823 84 V CB 1.181 33.031 31.823 0.046 0.000 1.009 84 V HN 0.589 nan 8.190 nan 0.000 0.436 85 P HA 0.200 nan 4.420 nan 0.000 0.271 85 P C -0.483 176.849 177.300 0.053 0.000 1.218 85 P CA -0.042 63.087 63.100 0.048 0.000 0.780 85 P CB 0.808 32.513 31.700 0.008 0.000 0.901 86 V N 2.188 122.145 119.914 0.073 0.000 2.407 86 V HA 0.597 4.717 4.120 0.000 0.000 0.278 86 V C 0.428 176.686 176.094 0.274 0.000 1.037 86 V CA -0.423 61.958 62.300 0.135 0.000 0.900 86 V CB 0.810 32.660 31.823 0.046 0.000 0.983 86 V HN 0.731 nan 8.190 nan 0.000 0.459 87 A N 4.922 127.945 122.820 0.338 0.000 2.355 87 A HA 0.757 5.077 4.320 0.000 0.000 0.317 87 A C -0.208 177.528 177.584 0.252 0.000 1.094 87 A CA -0.881 51.330 52.037 0.291 0.000 0.764 87 A CB 1.042 20.151 19.000 0.183 0.000 1.230 87 A HN 0.816 nan 8.150 nan 0.000 0.448 88 R N 2.691 123.216 120.500 0.042 0.000 2.220 88 R HA 0.426 4.766 4.340 0.000 0.000 0.340 88 R C -0.252 176.076 176.300 0.046 0.000 1.076 88 R CA -0.190 55.736 56.100 -0.290 0.000 0.920 88 R CB 0.429 30.478 30.300 -0.417 0.000 1.062 88 R HN 0.490 nan 8.270 nan 0.000 0.469 89 V N 3.199 123.100 119.914 -0.021 0.000 2.795 89 V HA 0.332 4.452 4.120 0.000 0.000 0.243 89 V C 0.493 176.447 176.094 -0.235 0.000 1.069 89 V CA 1.184 63.518 62.300 0.057 0.000 1.089 89 V CB 0.380 32.282 31.823 0.132 0.000 0.756 89 V HN 0.864 nan 8.190 nan 0.000 0.471 90 A N -0.425 122.017 122.820 -0.631 0.000 2.601 90 A HA 0.687 5.007 4.320 0.000 0.000 0.291 90 A C -1.288 175.737 177.584 -0.930 0.000 1.075 90 A CA -0.476 50.797 52.037 -1.272 0.000 0.671 90 A CB 1.560 19.656 19.000 -1.505 0.000 1.277 90 A HN 0.152 nan 8.150 nan 0.000 0.417 91 E N 0.500 120.169 120.200 -0.885 0.000 2.222 91 E HA 0.642 4.992 4.350 0.000 0.000 0.267 91 E C -1.641 174.737 176.600 -0.370 0.000 0.884 91 E CA -0.585 55.619 56.400 -0.326 0.000 0.764 91 E CB 1.946 31.667 29.700 0.034 0.000 1.169 91 E HN 0.524 nan 8.360 nan 0.000 0.413 92 V N 4.229 123.962 119.914 -0.302 0.000 2.555 92 V HA 0.581 4.701 4.120 0.000 0.000 0.302 92 V C -0.248 175.659 176.094 -0.313 0.000 1.038 92 V CA -0.774 61.286 62.300 -0.400 0.000 0.887 92 V CB 1.650 33.071 31.823 -0.670 0.000 0.991 92 V HN 0.684 nan 8.190 nan 0.000 0.434 93 R N 2.034 122.371 120.500 -0.272 0.000 2.628 93 R HA 0.855 5.195 4.340 0.000 0.000 0.288 93 R C -0.001 176.202 176.300 -0.162 0.000 0.980 93 R CA -0.420 55.563 56.100 -0.196 0.000 0.891 93 R CB 2.387 32.606 30.300 -0.136 0.000 1.188 93 R HN 1.067 nan 8.270 nan 0.000 0.450 94 G N 1.989 110.711 108.800 -0.130 0.000 2.323 94 G HA2 0.192 4.152 3.960 0.000 0.000 0.291 94 G HA3 0.192 4.152 3.960 0.000 0.000 0.291 94 G C -3.157 171.706 174.900 -0.062 0.000 1.278 94 G CA -0.930 44.119 45.100 -0.085 0.000 0.860 94 G HN 0.286 nan 8.290 nan 0.000 0.504 95 P HA 0.396 nan 4.420 nan 0.000 0.271 95 P C 0.932 178.241 177.300 0.015 0.000 1.216 95 P CA 0.661 63.779 63.100 0.030 0.000 0.771 95 P CB 1.334 33.090 31.700 0.094 0.000 0.864 96 A N 4.174 127.044 122.820 0.082 0.000 1.892 96 A HA -0.269 4.051 4.320 0.000 0.000 0.218 96 A C 1.969 179.607 177.584 0.091 0.000 1.188 96 A CA 2.065 54.140 52.037 0.064 0.000 0.631 96 A CB -1.806 17.234 19.000 0.066 0.000 0.822 96 A HN 0.786 nan 8.150 nan 0.000 0.447 97 H N -1.064 118.013 119.070 0.013 0.000 2.421 97 H HA -0.107 4.449 4.556 0.000 0.000 0.298 97 H C 2.116 177.465 175.328 0.035 0.000 1.087 97 H CA 1.652 57.713 56.048 0.022 0.000 1.330 97 H CB -1.298 28.471 29.762 0.013 0.000 1.388 97 H HN 0.434 nan 8.280 nan 0.000 0.526 98 C N 1.159 120.129 119.300 -0.551 0.000 2.466 98 C HA 0.030 4.490 4.460 0.000 0.000 0.278 98 C C 3.289 178.265 174.990 -0.024 0.000 1.288 98 C CA 0.329 59.148 59.018 -0.331 0.000 1.722 98 C CB -1.025 26.518 27.740 -0.329 0.000 2.017 98 C HN 0.451 nan 8.230 nan 0.000 0.488 99 L N 0.522 121.749 121.223 0.007 0.000 2.012 99 L HA -0.197 4.143 4.340 0.000 0.000 0.210 99 L C 2.481 179.460 176.870 0.181 0.000 1.073 99 L CA 1.622 56.527 54.840 0.108 0.000 0.748 99 L CB -0.636 41.404 42.059 -0.031 0.000 0.891 99 L HN 0.399 nan 8.230 nan 0.000 0.431 100 L N -1.006 120.273 121.223 0.093 0.000 2.240 100 L HA -0.162 4.178 4.340 0.000 0.000 0.211 100 L C 2.450 179.363 176.870 0.072 0.000 1.106 100 L CA 0.228 55.124 54.840 0.094 0.000 0.793 100 L CB -0.331 41.778 42.059 0.084 0.000 0.927 100 L HN 0.267 nan 8.230 nan 0.000 0.446 101 L N 0.388 121.636 121.223 0.041 0.000 2.093 101 L HA 0.003 4.343 4.340 0.000 0.000 0.208 101 L C 2.215 179.059 176.870 -0.042 0.000 1.085 101 L CA 1.960 56.802 54.840 0.003 0.000 0.755 101 L CB -0.854 41.190 42.059 -0.024 0.000 0.904 101 L HN 0.079 nan 8.230 nan 0.000 0.435 102 G N -1.486 107.272 108.800 -0.071 0.000 2.551 102 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 102 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 102 G C 1.350 176.081 174.900 -0.281 0.000 1.137 102 G CA 0.486 45.378 45.100 -0.346 0.000 0.798 102 G HN 0.518 nan 8.290 nan 0.000 0.536 103 E N 0.553 120.777 120.200 0.040 0.000 2.055 103 E HA -0.319 4.031 4.350 0.000 0.000 0.209 103 E C 2.445 179.080 176.600 0.057 0.000 1.036 103 E CA 1.636 58.123 56.400 0.143 0.000 0.849 103 E CB -0.104 29.692 29.700 0.159 0.000 0.767 103 E HN 0.279 nan 8.360 nan 0.000 0.461 104 R N 0.121 120.638 120.500 0.027 0.000 2.073 104 R HA -0.098 4.242 4.340 0.000 0.000 0.234 104 R C 2.342 178.627 176.300 -0.024 0.000 1.134 104 R CA 1.608 57.720 56.100 0.021 0.000 0.952 104 R CB -0.729 29.580 30.300 0.014 0.000 0.850 104 R HN 0.179 nan 8.270 nan 0.000 0.433 105 V N 0.823 120.696 119.914 -0.069 0.000 2.343 105 V HA -0.232 3.888 4.120 0.000 0.000 0.247 105 V C 2.347 178.378 176.094 -0.105 0.000 1.051 105 V CA 2.005 64.246 62.300 -0.098 0.000 1.036 105 V CB -0.946 30.846 31.823 -0.050 0.000 0.654 105 V HN 0.558 nan 8.190 nan 0.000 0.451 106 A N -0.340 122.377 122.820 -0.171 0.000 1.902 106 A HA -0.152 4.168 4.320 0.000 0.000 0.217 106 A C 2.212 179.872 177.584 0.125 0.000 1.181 106 A CA 1.814 53.743 52.037 -0.179 0.000 0.623 106 A CB -0.520 18.067 19.000 -0.687 0.000 0.818 106 A HN 0.503 nan 8.150 nan 0.000 0.443 107 L N -0.369 120.945 121.223 0.152 0.000 2.056 107 L HA -0.192 4.148 4.340 0.000 0.000 0.207 107 L C 2.315 179.283 176.870 0.164 0.000 1.078 107 L CA 1.195 56.172 54.840 0.229 0.000 0.749 107 L CB -0.708 41.495 42.059 0.239 0.000 0.901 107 L HN 0.346 nan 8.230 nan 0.000 0.433 108 N N -0.424 118.311 118.700 0.058 0.000 2.104 108 N HA -0.152 4.588 4.740 0.000 0.000 0.190 108 N C 1.833 177.336 175.510 -0.011 0.000 1.024 108 N CA 1.911 54.952 53.050 -0.016 0.000 0.853 108 N CB -0.602 37.802 38.487 -0.138 0.000 1.008 108 N HN 0.287 nan 8.380 nan 0.000 0.424 109 T N 1.426 115.972 114.554 -0.014 0.000 2.701 109 T HA -0.052 4.298 4.350 0.000 0.000 0.263 109 T C 2.009 176.803 174.700 0.157 0.000 1.040 109 T CA 0.494 62.625 62.100 0.051 0.000 1.147 109 T CB -0.414 68.444 68.868 -0.017 0.000 0.865 109 T HN 0.054 nan 8.240 nan 0.000 0.426 110 L N 1.308 122.645 121.223 0.191 0.000 2.046 110 L HA 0.038 4.378 4.340 0.000 0.000 0.208 110 L C 2.631 179.630 176.870 0.214 0.000 1.077 110 L CA 1.739 56.656 54.840 0.129 0.000 0.747 110 L CB -0.891 41.117 42.059 -0.084 0.000 0.896 110 L HN 0.246 nan 8.230 nan 0.000 0.432 111 A N -0.639 122.368 122.820 0.312 0.000 1.902 111 A HA -0.228 4.092 4.320 0.000 0.000 0.217 111 A C 2.433 180.181 177.584 0.272 0.000 1.181 111 A CA 1.940 54.239 52.037 0.437 0.000 0.623 111 A CB -0.477 18.725 19.000 0.337 0.000 0.818 111 A HN 0.477 nan 8.150 nan 0.000 0.443 112 R N -1.636 118.986 120.500 0.203 0.000 2.062 112 R HA -0.062 4.278 4.340 0.000 0.000 0.226 112 R C 2.376 178.788 176.300 0.187 0.000 1.125 112 R CA 1.188 57.399 56.100 0.185 0.000 0.966 112 R CB -0.868 29.563 30.300 0.218 0.000 0.861 112 R HN 0.620 nan 8.270 nan 0.000 0.433 113 C N 0.419 119.827 119.300 0.179 0.000 2.398 113 C HA -0.140 4.320 4.460 0.000 0.000 0.276 113 C C 2.692 177.775 174.990 0.154 0.000 1.222 113 C CA 1.539 60.640 59.018 0.137 0.000 1.746 113 C CB -0.764 27.068 27.740 0.153 0.000 2.039 113 C HN 0.471 nan 8.230 nan 0.000 0.470 114 S N 0.115 115.940 115.700 0.208 0.000 2.383 114 S HA -0.008 4.462 4.470 0.000 0.000 0.227 114 S C 1.981 176.674 174.600 0.155 0.000 1.026 114 S CA 1.266 59.596 58.200 0.216 0.000 0.981 114 S CB -0.681 62.757 63.200 0.396 0.000 0.818 114 S HN 0.833 nan 8.310 nan 0.000 0.472 115 G N 1.779 110.669 108.800 0.150 0.000 2.440 115 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 115 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 115 G C 1.327 176.270 174.900 0.072 0.000 1.154 115 G CA 0.732 45.889 45.100 0.095 0.000 0.767 115 G HN 0.487 nan 8.290 nan 0.000 0.552 116 I N 1.214 121.831 120.570 0.078 0.000 2.233 116 I HA -0.096 4.074 4.170 0.000 0.000 0.243 116 I C 3.295 179.435 176.117 0.039 0.000 1.093 116 I CA 0.854 62.188 61.300 0.056 0.000 1.380 116 I CB -0.226 37.809 38.000 0.059 0.000 1.067 116 I HN 0.233 nan 8.210 nan 0.000 0.413 117 A N 0.255 123.099 122.820 0.040 0.000 1.908 117 A HA -0.223 4.097 4.320 0.000 0.000 0.218 117 A C 2.481 180.078 177.584 0.021 0.000 1.181 117 A CA 2.364 54.411 52.037 0.016 0.000 0.627 117 A CB -0.768 18.239 19.000 0.012 0.000 0.818 117 A HN 0.406 nan 8.150 nan 0.000 0.445 118 S N -0.147 115.576 115.700 0.038 0.000 2.356 118 S HA -0.040 4.430 4.470 0.000 0.000 0.223 118 S C 2.347 176.961 174.600 0.024 0.000 1.032 118 S CA 1.230 59.449 58.200 0.031 0.000 1.005 118 S CB -0.549 62.672 63.200 0.035 0.000 0.867 118 S HN 0.825 nan 8.310 nan 0.000 0.449 119 A N 1.768 124.603 122.820 0.025 0.000 1.877 119 A HA 0.058 4.378 4.320 0.000 0.000 0.216 119 A C 2.388 179.983 177.584 0.018 0.000 1.186 119 A CA 1.832 53.881 52.037 0.020 0.000 0.620 119 A CB -1.227 17.785 19.000 0.021 0.000 0.822 119 A HN 0.521 nan 8.150 nan 0.000 0.443 120 A N -0.155 122.675 122.820 0.017 0.000 1.883 120 A HA 0.108 4.428 4.320 0.000 0.000 0.217 120 A C 2.523 180.116 177.584 0.016 0.000 1.186 120 A CA 2.330 54.376 52.037 0.014 0.000 0.624 120 A CB -1.080 17.922 19.000 0.005 0.000 0.822 120 A HN 1.127 nan 8.150 nan 0.000 0.444 121 A N -0.305 122.522 122.820 0.011 0.000 1.933 121 A HA 0.178 4.498 4.320 0.000 0.000 0.218 121 A C 2.491 180.087 177.584 0.021 0.000 1.175 121 A CA 2.043 54.088 52.037 0.012 0.000 0.628 121 A CB -0.958 18.047 19.000 0.008 0.000 0.814 121 A HN 1.062 nan 8.150 nan 0.000 0.444 122 A N -0.096 122.737 122.820 0.021 0.000 1.902 122 A HA 0.166 4.486 4.320 0.000 0.000 0.217 122 A C 2.508 180.110 177.584 0.029 0.000 1.181 122 A CA 2.082 54.133 52.037 0.023 0.000 0.623 122 A CB -1.004 18.008 19.000 0.019 0.000 0.818 122 A HN 1.012 nan 8.150 nan 0.000 0.443 123 A N -0.530 122.308 122.820 0.030 0.000 1.877 123 A HA -0.005 4.315 4.320 0.000 0.000 0.216 123 A C 2.225 179.849 177.584 0.065 0.000 1.186 123 A CA 1.777 53.837 52.037 0.038 0.000 0.620 123 A CB -1.059 17.959 19.000 0.029 0.000 0.822 123 A HN 0.406 nan 8.150 nan 0.000 0.443 124 V N 0.350 120.304 119.914 0.066 0.000 2.332 124 V HA -0.284 3.836 4.120 0.000 0.000 0.248 124 V C 2.659 178.802 176.094 0.082 0.000 1.055 124 V CA 2.578 64.929 62.300 0.084 0.000 1.038 124 V CB -0.771 31.080 31.823 0.048 0.000 0.651 124 V HN 0.766 nan 8.190 nan 0.000 0.450 125 E N 0.859 121.093 120.200 0.056 0.000 2.077 125 E HA -0.167 4.183 4.350 0.000 0.000 0.193 125 E C 2.102 178.738 176.600 0.059 0.000 0.989 125 E CA 1.751 58.181 56.400 0.050 0.000 0.800 125 E CB -0.534 29.187 29.700 0.034 0.000 0.746 125 E HN 0.500 nan 8.360 nan 0.000 0.452 126 A N 0.847 123.701 122.820 0.057 0.000 1.902 126 A HA -0.017 4.303 4.320 0.000 0.000 0.217 126 A C 2.462 180.093 177.584 0.077 0.000 1.181 126 A CA 2.140 54.209 52.037 0.054 0.000 0.623 126 A CB -1.059 17.965 19.000 0.040 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.363 122.527 122.820 0.117 0.000 1.877 127 A HA -0.168 4.152 4.320 0.000 0.000 0.216 127 A C 2.270 179.997 177.584 0.238 0.000 1.186 127 A CA 1.726 53.889 52.037 0.211 0.000 0.620 127 A CB -0.524 18.706 19.000 0.385 0.000 0.822 127 A HN 0.541 nan 8.150 nan 0.000 0.443 128 R N -0.595 120.008 120.500 0.172 0.000 2.081 128 R HA -0.125 4.215 4.340 0.000 0.000 0.235 128 R C 2.222 178.578 176.300 0.095 0.000 1.131 128 R CA 1.542 57.716 56.100 0.123 0.000 0.960 128 R CB -0.684 29.663 30.300 0.077 0.000 0.856 128 R HN 0.474 nan 8.270 nan 0.000 0.436 129 G N -0.355 108.492 108.800 0.077 0.000 2.448 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 129 G C 1.261 176.196 174.900 0.057 0.000 1.127 129 G CA 0.656 45.789 45.100 0.055 0.000 0.766 129 G HN 0.463 nan 8.290 nan 0.000 0.552 130 A N -0.293 122.574 122.820 0.078 0.000 2.238 130 A HA 0.470 4.790 4.320 0.000 0.000 0.208 130 A C 2.005 179.648 177.584 0.098 0.000 1.177 130 A CA 1.214 53.293 52.037 0.071 0.000 0.804 130 A CB -0.452 18.582 19.000 0.057 0.000 0.823 130 A HN 1.536 nan 8.150 nan 0.000 0.482 131 G N -2.446 106.421 108.800 0.112 0.000 2.143 131 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 131 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 131 G C -0.140 174.860 174.900 0.166 0.000 0.991 131 G CA 0.307 45.468 45.100 0.103 0.000 0.689 131 G HN 0.696 nan 8.290 nan 0.000 0.522 132 W N 1.492 122.792 121.300 0.000 0.000 2.315 132 W HA 0.579 5.239 4.660 -0.000 0.000 0.316 132 W C 1.415 177.943 176.519 0.015 0.000 1.211 132 W CA 0.238 57.585 57.345 0.004 0.000 1.201 132 W CB 1.190 30.663 29.460 0.021 0.000 1.184 132 W HN 0.367 nan 8.180 nan 0.000 0.544 133 T N 1.696 115.975 114.554 -0.458 0.000 3.092 133 T HA 0.358 4.708 4.350 0.000 0.000 0.258 133 T C 0.692 174.949 174.700 -0.739 0.000 1.031 133 T CA 0.048 61.889 62.100 -0.431 0.000 0.925 133 T CB -0.221 68.495 68.868 -0.254 0.000 1.036 133 T HN 0.441 nan 8.240 nan 0.000 0.544 134 G N 0.357 108.123 108.800 -1.724 0.000 2.535 134 G HA2 0.477 4.437 3.960 0.000 0.000 0.282 134 G HA3 0.477 4.437 3.960 0.000 0.000 0.282 134 G C -1.013 173.323 174.900 -0.941 0.000 1.350 134 G CA -0.858 43.187 45.100 -1.759 0.000 1.039 134 G HN 0.670 nan 8.290 nan 0.000 0.509 135 H N -1.489 117.267 119.070 -0.522 0.000 2.481 135 H HA 0.369 4.925 4.556 0.000 0.000 0.333 135 H C -0.499 174.934 175.328 0.176 0.000 1.066 135 H CA -1.041 54.941 56.048 -0.110 0.000 1.209 135 H CB 2.054 31.762 29.762 -0.090 0.000 1.445 135 H HN 0.167 nan 8.280 nan 0.000 0.488 136 V N 2.716 122.829 119.914 0.332 0.000 2.614 136 V HA 0.387 4.507 4.120 0.000 0.000 0.291 136 V C 0.368 176.518 176.094 0.094 0.000 1.049 136 V CA -0.067 62.371 62.300 0.231 0.000 1.038 136 V CB 0.783 32.712 31.823 0.177 0.000 0.980 136 V HN 0.898 nan 8.190 nan 0.000 0.481 137 A N 3.742 126.580 122.820 0.030 0.000 2.498 137 A HA 0.913 5.233 4.320 0.000 0.000 0.298 137 A C 0.146 177.740 177.584 0.016 0.000 1.075 137 A CA -0.063 51.961 52.037 -0.022 0.000 0.714 137 A CB 1.713 20.561 19.000 -0.253 0.000 1.299 137 A HN 0.976 nan 8.150 nan 0.000 0.407 138 G N -0.588 108.250 108.800 0.063 0.000 2.531 138 G HA2 0.662 4.622 3.960 0.000 0.000 0.281 138 G HA3 0.662 4.622 3.960 0.000 0.000 0.281 138 G C 0.135 175.101 174.900 0.111 0.000 1.382 138 G CA 0.321 45.462 45.100 0.068 0.000 1.045 138 G HN 1.566 nan 8.290 nan 0.000 0.533 139 T N -3.889 110.709 114.554 0.073 0.000 2.654 139 T HA 0.436 4.786 4.350 0.000 0.000 0.289 139 T C 0.545 175.253 174.700 0.014 0.000 1.062 139 T CA -0.820 61.321 62.100 0.067 0.000 1.041 139 T CB 1.745 70.640 68.868 0.046 0.000 1.417 139 T HN 0.280 nan 8.240 nan 0.000 0.510 140 R N -0.021 120.478 120.500 -0.002 0.000 2.335 140 R HA 0.216 4.556 4.340 0.000 0.000 0.223 140 R C 0.257 176.541 176.300 -0.026 0.000 0.940 140 R CA 0.005 56.081 56.100 -0.040 0.000 1.086 140 R CB -0.074 30.206 30.300 -0.034 0.000 1.073 140 R HN 0.411 nan 8.270 nan 0.000 0.504 141 K N 1.577 121.973 120.400 -0.008 0.000 2.737 141 K HA 0.032 4.352 4.320 0.000 0.000 0.251 141 K C -0.203 176.398 176.600 0.001 0.000 1.280 141 K CA 0.029 56.316 56.287 -0.001 0.000 1.219 141 K CB 0.331 32.833 32.500 0.004 0.000 1.587 141 K HN 0.103 nan 8.250 nan 0.000 0.279 142 T N -2.821 111.730 114.554 -0.005 0.000 2.942 142 T HA 0.265 4.615 4.350 0.000 0.000 0.289 142 T C 0.329 175.050 174.700 0.034 0.000 1.044 142 T CA -0.928 61.179 62.100 0.012 0.000 1.023 142 T CB 1.532 70.385 68.868 -0.024 0.000 1.123 142 T HN -0.012 nan 8.240 nan 0.000 0.512 143 T N 3.924 118.526 114.554 0.079 0.000 2.817 143 T HA 0.288 4.638 4.350 0.000 0.000 0.295 143 T C -2.345 172.413 174.700 0.097 0.000 0.958 143 T CA -0.466 61.681 62.100 0.078 0.000 1.157 143 T CB -0.097 68.820 68.868 0.082 0.000 0.898 143 T HN 0.455 nan 8.240 nan 0.000 0.536 144 P HA 0.128 nan 4.420 nan 0.000 0.261 144 P C 1.143 178.510 177.300 0.112 0.000 1.173 144 P CA 0.981 64.120 63.100 0.065 0.000 0.760 144 P CB 0.164 31.888 31.700 0.040 0.000 0.783 145 G N 2.159 111.038 108.800 0.133 0.000 2.234 145 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 145 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 145 G C 0.468 175.566 174.900 0.330 0.000 0.987 145 G CA -0.010 45.209 45.100 0.198 0.000 0.625 145 G HN 0.519 nan 8.290 nan 0.000 0.532 146 F N 0.937 120.931 119.950 0.072 0.000 2.683 146 F HA 0.462 4.989 4.527 0.000 0.000 0.306 146 F C 1.920 177.738 175.800 0.031 0.000 1.102 146 F CA 0.186 58.223 58.000 0.062 0.000 1.244 146 F CB 0.069 39.054 39.000 -0.026 0.000 1.029 146 F HN 0.156 nan 8.300 nan 0.000 0.545 147 R N -0.093 120.436 120.500 0.047 0.000 2.091 147 R HA -0.185 4.155 4.340 0.000 0.000 0.238 147 R C 2.026 178.296 176.300 -0.051 0.000 1.136 147 R CA 1.881 57.938 56.100 -0.072 0.000 0.959 147 R CB -0.463 29.720 30.300 -0.195 0.000 0.856 147 R HN 0.382 nan 8.270 nan 0.000 0.437 148 L N 0.448 121.707 121.223 0.060 0.000 2.042 148 L HA -0.159 4.181 4.340 0.000 0.000 0.210 148 L C 2.096 179.003 176.870 0.062 0.000 1.076 148 L CA 1.556 56.517 54.840 0.201 0.000 0.749 148 L CB -0.295 41.913 42.059 0.249 0.000 0.893 148 L HN 0.047 nan 8.230 nan 0.000 0.432 149 V N -0.550 119.116 119.914 -0.414 0.000 2.358 149 V HA -0.245 3.875 4.120 0.000 0.000 0.246 149 V C 2.430 178.331 176.094 -0.321 0.000 1.047 149 V CA 1.959 63.788 62.300 -0.784 0.000 1.035 149 V CB -0.647 30.157 31.823 -1.698 0.000 0.658 149 V HN 0.493 nan 8.190 nan 0.000 0.452 150 E N -0.145 119.878 120.200 -0.296 0.000 2.072 150 E HA -0.161 4.189 4.350 0.000 0.000 0.190 150 E C 2.304 178.915 176.600 0.018 0.000 0.982 150 E CA 0.788 57.139 56.400 -0.082 0.000 0.803 150 E CB -0.117 29.570 29.700 -0.022 0.000 0.755 150 E HN 0.433 nan 8.360 nan 0.000 0.453 151 K N 0.569 121.005 120.400 0.059 0.000 2.057 151 K HA -0.156 4.164 4.320 0.000 0.000 0.206 151 K C 2.063 178.768 176.600 0.175 0.000 1.050 151 K CA 0.944 57.313 56.287 0.136 0.000 0.935 151 K CB -0.590 32.059 32.500 0.248 0.000 0.715 151 K HN 0.228 nan 8.250 nan 0.000 0.439 152 Y N 1.670 122.041 120.300 0.118 0.000 2.165 152 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 152 Y C 2.233 178.188 175.900 0.093 0.000 1.155 152 Y CA 1.911 60.094 58.100 0.138 0.000 1.164 152 Y CB -0.687 37.939 38.460 0.277 0.000 0.978 152 Y HN 0.101 nan 8.280 nan 0.000 0.513 153 G N 0.414 109.264 108.800 0.082 0.000 2.418 153 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 153 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 153 G C 1.696 176.560 174.900 -0.061 0.000 1.158 153 G CA 1.228 46.323 45.100 -0.008 0.000 0.771 153 G HN 0.464 nan 8.290 nan 0.000 0.545 154 L N -0.122 121.089 121.223 -0.020 0.000 2.012 154 L HA -0.094 4.246 4.340 0.000 0.000 0.210 154 L C 2.960 179.794 176.870 -0.059 0.000 1.073 154 L CA 0.802 55.632 54.840 -0.017 0.000 0.748 154 L CB -0.460 41.611 42.059 0.021 0.000 0.891 154 L HN 0.196 nan 8.230 nan 0.000 0.431 155 L N -1.076 120.091 121.223 -0.094 0.000 2.017 155 L HA -0.212 4.128 4.340 0.000 0.000 0.208 155 L C 2.537 179.290 176.870 -0.196 0.000 1.073 155 L CA 0.952 55.712 54.840 -0.133 0.000 0.745 155 L CB -0.600 41.379 42.059 -0.134 0.000 0.894 155 L HN 0.063 nan 8.230 nan 0.000 0.432 156 V N 0.248 119.973 119.914 -0.315 0.000 2.392 156 V HA -0.233 3.887 4.120 0.000 0.000 0.249 156 V C 2.450 178.463 176.094 -0.136 0.000 1.059 156 V CA 1.997 64.135 62.300 -0.270 0.000 1.051 156 V CB -1.222 30.398 31.823 -0.339 0.000 0.658 156 V HN 0.601 nan 8.190 nan 0.000 0.455 157 G N -1.102 107.638 108.800 -0.099 0.000 2.679 157 G HA2 0.267 4.227 3.960 0.000 0.000 0.212 157 G HA3 0.267 4.227 3.960 0.000 0.000 0.212 157 G C 1.245 176.119 174.900 -0.044 0.000 1.137 157 G CA 0.778 45.848 45.100 -0.050 0.000 0.787 157 G HN 1.043 nan 8.290 nan 0.000 0.534 158 G N -1.670 107.091 108.800 -0.065 0.000 2.157 158 G HA2 0.144 4.104 3.960 0.000 0.000 0.239 158 G HA3 0.144 4.104 3.960 0.000 0.000 0.239 158 G C 0.430 175.295 174.900 -0.059 0.000 0.982 158 G CA 0.278 45.340 45.100 -0.064 0.000 0.650 158 G HN 1.296 nan 8.290 nan 0.000 0.527 159 A N -0.073 122.723 122.820 -0.040 0.000 2.279 159 A HA 0.947 5.267 4.320 0.000 0.000 0.303 159 A C 0.814 178.383 177.584 -0.026 0.000 1.108 159 A CA 0.680 52.706 52.037 -0.019 0.000 0.830 159 A CB 0.867 19.872 19.000 0.009 0.000 1.106 159 A HN 2.037 nan 8.150 nan 0.000 0.493 160 A N 0.695 123.512 122.820 -0.007 0.000 2.401 160 A HA 0.467 4.787 4.320 0.000 0.000 0.259 160 A C 1.394 179.035 177.584 0.094 0.000 1.103 160 A CA 0.227 52.285 52.037 0.035 0.000 0.789 160 A CB -0.105 18.939 19.000 0.073 0.000 1.035 160 A HN 1.634 nan 8.150 nan 0.000 0.491 161 S N 1.856 117.629 115.700 0.122 0.000 2.368 161 S HA -0.041 4.429 4.470 0.000 0.000 0.224 161 S C 1.056 175.800 174.600 0.240 0.000 1.029 161 S CA 1.315 59.615 58.200 0.166 0.000 0.988 161 S CB -0.645 62.675 63.200 0.201 0.000 0.838 161 S HN 1.373 nan 8.310 nan 0.000 0.462 162 H N 1.514 120.646 119.070 0.102 0.000 1.452 162 H HA -0.195 4.361 4.556 0.000 0.000 0.090 162 H C -0.445 174.948 175.328 0.109 0.000 0.644 162 H CA 1.087 57.192 56.048 0.094 0.000 1.901 162 H CB -1.053 28.756 29.762 0.079 0.000 2.257 162 H HN 0.470 nan 8.280 nan 0.000 0.961 163 R N 0.988 121.384 120.500 -0.173 0.000 2.446 163 R HA 0.034 4.374 4.340 0.000 0.000 0.325 163 R C 0.488 176.811 176.300 0.039 0.000 0.997 163 R CA 0.785 56.814 56.100 -0.118 0.000 1.010 163 R CB -0.222 29.989 30.300 -0.148 0.000 0.946 163 R HN 0.420 nan 8.270 nan 0.000 0.422 164 Y N 2.515 122.802 120.300 -0.022 0.000 2.262 164 Y HA -0.080 4.470 4.550 0.000 0.000 0.295 164 Y C 0.432 176.339 175.900 0.013 0.000 1.121 164 Y CA 1.405 59.512 58.100 0.011 0.000 1.144 164 Y CB 0.604 39.075 38.460 0.018 0.000 1.043 164 Y HN 0.738 nan 8.280 nan 0.000 0.528 165 D N -2.502 118.005 120.400 0.177 0.000 2.825 165 D HA 0.124 4.764 4.640 0.000 0.000 0.327 165 D C -0.225 176.115 176.300 0.067 0.000 1.277 165 D CA -0.520 53.541 54.000 0.101 0.000 0.950 165 D CB 0.058 40.974 40.800 0.194 0.000 1.438 165 D HN 0.030 nan 8.370 nan 0.000 0.526 166 L N -0.198 121.057 121.223 0.052 0.000 2.610 166 L HA 0.287 4.628 4.340 0.000 0.000 0.232 166 L C 1.763 178.651 176.870 0.029 0.000 1.149 166 L CA 1.002 55.863 54.840 0.034 0.000 0.872 166 L CB -0.203 41.878 42.059 0.037 0.000 0.992 166 L HN 0.687 nan 8.230 nan 0.000 0.447 167 G N -1.314 107.512 108.800 0.043 0.000 3.126 167 G HA2 0.105 4.065 3.960 0.000 0.000 0.224 167 G HA3 0.105 4.065 3.960 0.000 0.000 0.224 167 G C 1.288 176.201 174.900 0.023 0.000 1.142 167 G CA 0.496 45.614 45.100 0.031 0.000 0.759 167 G HN 0.390 nan 8.290 nan 0.000 0.550 168 G N 0.229 109.046 108.800 0.027 0.000 2.490 168 G HA2 0.413 4.373 3.960 0.000 0.000 0.211 168 G HA3 0.413 4.373 3.960 0.000 0.000 0.211 168 G C 0.321 175.216 174.900 -0.010 0.000 1.159 168 G CA 1.107 46.217 45.100 0.018 0.000 0.819 168 G HN 0.673 nan 8.290 nan 0.000 0.539 169 L N -2.293 118.914 121.223 -0.026 0.000 2.540 169 L HA 0.715 5.055 4.340 0.000 0.000 0.256 169 L C -1.060 175.777 176.870 -0.054 0.000 1.001 169 L CA -1.645 53.169 54.840 -0.044 0.000 0.843 169 L CB 1.647 43.667 42.059 -0.064 0.000 1.436 169 L HN -0.193 nan 8.230 nan 0.000 0.410 170 V N 2.227 122.102 119.914 -0.065 0.000 2.368 170 V HA 0.480 4.600 4.120 0.000 0.000 0.266 170 V C 0.288 176.311 176.094 -0.119 0.000 1.045 170 V CA 0.002 62.248 62.300 -0.091 0.000 0.899 170 V CB 0.789 32.559 31.823 -0.089 0.000 1.006 170 V HN 0.877 nan 8.190 nan 0.000 0.470 171 M N 7.356 126.867 119.600 -0.147 0.000 2.063 171 M HA 0.414 4.894 4.480 0.000 0.000 0.348 171 M C -0.696 175.420 176.300 -0.307 0.000 1.180 171 M CA 0.049 55.257 55.300 -0.152 0.000 1.059 171 M CB 1.069 33.619 32.600 -0.084 0.000 1.544 171 M HN 0.371 nan 8.290 nan 0.000 0.447 172 V N 7.055 126.838 119.914 -0.218 0.000 2.334 172 V HA 0.367 4.487 4.120 0.000 0.000 0.267 172 V C 0.301 176.388 176.094 -0.012 0.000 1.040 172 V CA -0.607 61.558 62.300 -0.224 0.000 0.866 172 V CB 0.031 31.784 31.823 -0.116 0.000 1.019 172 V HN 0.767 nan 8.190 nan 0.000 0.468 173 K N 2.474 122.997 120.400 0.205 0.000 2.209 173 K HA 0.267 4.587 4.320 0.000 0.000 0.238 173 K C 1.016 177.726 176.600 0.184 0.000 1.028 173 K CA -0.478 55.945 56.287 0.227 0.000 0.935 173 K CB 0.762 33.416 32.500 0.257 0.000 1.162 173 K HN 0.675 nan 8.250 nan 0.000 0.485 174 D N 0.730 121.190 120.400 0.101 0.000 2.133 174 D HA -0.266 4.374 4.640 0.000 0.000 0.192 174 D C 0.992 177.313 176.300 0.035 0.000 1.001 174 D CA 1.737 55.771 54.000 0.058 0.000 0.844 174 D CB -0.523 40.298 40.800 0.034 0.000 0.944 174 D HN 0.353 nan 8.370 nan 0.000 0.447 175 N N 0.542 119.240 118.700 -0.004 0.000 2.104 175 N HA -0.160 4.580 4.740 0.000 0.000 0.190 175 N C 1.806 177.239 175.510 -0.128 0.000 1.024 175 N CA 1.362 54.352 53.050 -0.100 0.000 0.853 175 N CB -0.666 37.704 38.487 -0.195 0.000 1.008 175 N HN 0.523 nan 8.380 nan 0.000 0.424 176 H N -0.173 118.897 119.070 0.000 0.000 2.357 176 H HA 0.038 4.594 4.556 0.000 0.000 0.301 176 H C 2.132 177.458 175.328 -0.002 0.000 1.082 176 H CA 1.030 57.077 56.048 -0.002 0.000 1.342 176 H CB -0.242 29.518 29.762 -0.003 0.000 1.389 176 H HN -0.065 nan 8.280 nan 0.000 0.511 177 V N 0.193 120.180 119.914 0.121 0.000 2.287 177 V HA -0.260 3.860 4.120 0.000 0.000 0.248 177 V C 2.352 178.466 176.094 0.034 0.000 1.053 177 V CA 1.657 63.994 62.300 0.062 0.000 1.027 177 V CB -0.554 31.298 31.823 0.048 0.000 0.646 177 V HN 0.276 nan 8.190 nan 0.000 0.447 178 V N 0.221 120.146 119.914 0.018 0.000 2.295 178 V HA -0.268 3.852 4.120 0.000 0.000 0.246 178 V C 2.694 178.788 176.094 -0.000 0.000 1.049 178 V CA 2.125 64.427 62.300 0.002 0.000 1.024 178 V CB -1.179 30.637 31.823 -0.012 0.000 0.648 178 V HN 0.570 nan 8.190 nan 0.000 0.447 179 A N -0.145 122.672 122.820 -0.005 0.000 1.933 179 A HA -0.059 4.261 4.320 0.000 0.000 0.218 179 A C 2.323 179.914 177.584 0.013 0.000 1.175 179 A CA 1.996 54.030 52.037 -0.004 0.000 0.628 179 A CB -0.657 18.331 19.000 -0.019 0.000 0.814 179 A HN 0.586 nan 8.150 nan 0.000 0.444 180 A N -2.034 120.803 122.820 0.028 0.000 2.067 180 A HA 0.387 4.707 4.320 0.000 0.000 0.217 180 A C 1.861 179.455 177.584 0.017 0.000 1.156 180 A CA 1.385 53.438 52.037 0.027 0.000 0.683 180 A CB -0.777 18.245 19.000 0.037 0.000 0.808 180 A HN 1.934 nan 8.150 nan 0.000 0.455 181 G N -2.656 106.153 108.800 0.014 0.000 2.132 181 G HA2 0.363 4.323 3.960 0.000 0.000 0.228 181 G HA3 0.363 4.323 3.960 0.000 0.000 0.228 181 G C 0.821 175.727 174.900 0.010 0.000 1.000 181 G CA 0.298 45.404 45.100 0.010 0.000 0.693 181 G HN 2.298 nan 8.290 nan 0.000 0.515 182 G N -2.963 105.845 108.800 0.013 0.000 2.337 182 G HA2 0.424 4.384 3.960 0.000 0.000 0.310 182 G HA3 0.424 4.384 3.960 0.000 0.000 0.310 182 G C 0.458 175.365 174.900 0.012 0.000 1.534 182 G CA 0.598 45.705 45.100 0.012 0.000 0.982 182 G HN 1.539 nan 8.290 nan 0.000 0.672 183 V N 0.268 120.187 119.914 0.009 0.000 2.295 183 V HA -0.070 4.050 4.120 0.000 0.000 0.246 183 V C 2.338 178.428 176.094 -0.007 0.000 1.049 183 V CA 3.164 65.466 62.300 0.003 0.000 1.024 183 V CB -0.274 31.549 31.823 -0.000 0.000 0.648 183 V HN 0.913 nan 8.190 nan 0.000 0.447 184 E N -0.272 119.924 120.200 -0.007 0.000 2.038 184 E HA -0.296 4.054 4.350 0.000 0.000 0.195 184 E C 2.323 178.917 176.600 -0.010 0.000 1.000 184 E CA 1.950 58.343 56.400 -0.011 0.000 0.803 184 E CB -0.156 29.542 29.700 -0.005 0.000 0.750 184 E HN 0.653 nan 8.360 nan 0.000 0.448 185 K N -0.021 120.377 120.400 -0.003 0.000 2.032 185 K HA -0.159 4.161 4.320 0.000 0.000 0.209 185 K C 2.174 178.773 176.600 -0.002 0.000 1.048 185 K CA 1.212 57.498 56.287 -0.001 0.000 0.927 185 K CB -0.193 32.310 32.500 0.005 0.000 0.712 185 K HN 0.123 nan 8.250 nan 0.000 0.441 186 A N 0.927 123.750 122.820 0.003 0.000 1.902 186 A HA -0.131 4.189 4.320 0.000 0.000 0.217 186 A C 2.307 179.880 177.584 -0.019 0.000 1.181 186 A CA 1.581 53.622 52.037 0.006 0.000 0.623 186 A CB -0.728 18.288 19.000 0.027 0.000 0.818 186 A HN 0.187 nan 8.150 nan 0.000 0.443 187 V N -0.106 119.791 119.914 -0.028 0.000 2.453 187 V HA -0.176 3.944 4.120 0.000 0.000 0.247 187 V C 2.476 178.541 176.094 -0.047 0.000 1.048 187 V CA 2.328 64.600 62.300 -0.047 0.000 1.049 187 V CB -0.651 31.139 31.823 -0.055 0.000 0.672 187 V HN 0.651 nan 8.190 nan 0.000 0.457 188 R N -0.103 120.376 120.500 -0.036 0.000 2.083 188 R HA -0.156 4.184 4.340 0.000 0.000 0.237 188 R C 2.283 178.562 176.300 -0.034 0.000 1.137 188 R CA 1.875 57.954 56.100 -0.034 0.000 0.951 188 R CB -0.601 29.686 30.300 -0.022 0.000 0.851 188 R HN 0.592 nan 8.270 nan 0.000 0.434 189 A N 0.516 123.321 122.820 -0.026 0.000 1.902 189 A HA -0.096 4.224 4.320 0.000 0.000 0.217 189 A C 2.315 179.878 177.584 -0.035 0.000 1.181 189 A CA 1.671 53.695 52.037 -0.022 0.000 0.623 189 A CB -0.653 18.342 19.000 -0.009 0.000 0.818 189 A HN 0.539 nan 8.150 nan 0.000 0.443 190 A N -0.255 122.536 122.820 -0.048 0.000 1.898 190 A HA -0.130 4.190 4.320 0.000 0.000 0.216 190 A C 2.184 179.727 177.584 -0.069 0.000 1.181 190 A CA 1.994 53.991 52.037 -0.066 0.000 0.620 190 A CB -0.423 18.526 19.000 -0.085 0.000 0.819 190 A HN 0.478 nan 8.150 nan 0.000 0.442 191 R N 0.030 120.486 120.500 -0.073 0.000 2.096 191 R HA -0.120 4.220 4.340 0.000 0.000 0.235 191 R C 2.270 178.513 176.300 -0.094 0.000 1.127 191 R CA 1.997 58.041 56.100 -0.093 0.000 0.968 191 R CB -0.472 29.771 30.300 -0.095 0.000 0.861 191 R HN 0.691 nan 8.270 nan 0.000 0.440 192 Q N -0.735 119.024 119.800 -0.067 0.000 2.084 192 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 192 Q C 2.090 178.065 176.000 -0.041 0.000 0.978 192 Q CA 1.584 57.356 55.803 -0.051 0.000 0.844 192 Q CB -0.164 28.556 28.738 -0.031 0.000 0.898 192 Q HN 0.465 nan 8.270 nan 0.000 0.426 193 A N 0.996 123.793 122.820 -0.038 0.000 1.929 193 A HA 0.008 4.328 4.320 0.000 0.000 0.216 193 A C 2.248 179.814 177.584 -0.031 0.000 1.176 193 A CA 1.391 53.411 52.037 -0.028 0.000 0.628 193 A CB -0.472 18.512 19.000 -0.027 0.000 0.816 193 A HN 0.366 nan 8.150 nan 0.000 0.444 194 A N -1.208 121.582 122.820 -0.050 0.000 1.930 194 A HA 0.208 4.528 4.320 0.000 0.000 0.215 194 A C 1.026 178.579 177.584 -0.052 0.000 1.176 194 A CA 1.484 53.490 52.037 -0.051 0.000 0.632 194 A CB -0.491 18.468 19.000 -0.070 0.000 0.819 194 A HN 0.613 nan 8.150 nan 0.000 0.445 195 D N -2.909 117.436 120.400 -0.091 0.000 3.393 195 D HA -0.272 4.368 4.640 0.000 0.000 0.178 195 D C 0.331 176.507 176.300 -0.208 0.000 1.201 195 D CA 2.166 56.096 54.000 -0.117 0.000 1.086 195 D CB -1.293 39.519 40.800 0.019 0.000 0.568 195 D HN 0.177 nan 8.370 nan 0.000 0.637 196 F N -0.563 119.385 119.950 -0.004 0.000 2.569 196 F HA 0.390 4.917 4.527 -0.000 0.000 0.295 196 F C 2.140 177.938 175.800 -0.004 0.000 1.115 196 F CA 0.840 58.838 58.000 -0.003 0.000 1.450 196 F CB -0.082 38.917 39.000 -0.002 0.000 1.107 196 F HN 0.309 nan 8.300 nan 0.000 0.563 197 A N -0.357 122.551 122.820 0.146 0.000 2.072 197 A HA 0.221 4.541 4.320 0.000 0.000 0.216 197 A C 0.793 178.404 177.584 0.043 0.000 1.156 197 A CA 0.623 52.712 52.037 0.087 0.000 0.701 197 A CB -0.272 18.767 19.000 0.065 0.000 0.816 197 A HN 0.198 nan 8.150 nan 0.000 0.458 198 L N -0.282 120.952 121.223 0.018 0.000 2.341 198 L HA 0.383 4.723 4.340 0.000 0.000 0.267 198 L C -0.305 176.552 176.870 -0.022 0.000 1.009 198 L CA -0.892 53.945 54.840 -0.004 0.000 0.819 198 L CB 2.057 44.107 42.059 -0.014 0.000 1.323 198 L HN 0.059 nan 8.230 nan 0.000 0.425 199 K N 0.733 121.119 120.400 -0.023 0.000 2.126 199 K HA 0.527 4.847 4.320 0.000 0.000 0.257 199 K C -1.011 175.559 176.600 -0.050 0.000 1.007 199 K CA -0.597 55.670 56.287 -0.033 0.000 0.928 199 K CB 1.734 34.221 32.500 -0.021 0.000 1.013 199 K HN 0.198 nan 8.250 nan 0.000 0.473 200 V N 1.717 121.597 119.914 -0.056 0.000 2.448 200 V HA 0.223 4.343 4.120 0.000 0.000 0.295 200 V C -0.468 175.591 176.094 -0.058 0.000 1.025 200 V CA -0.655 61.605 62.300 -0.067 0.000 0.859 200 V CB 1.422 33.198 31.823 -0.077 0.000 0.988 200 V HN 0.759 nan 8.190 nan 0.000 0.431 201 E N 3.545 123.709 120.200 -0.060 0.000 2.212 201 E HA 0.731 5.081 4.350 0.000 0.000 0.268 201 E C -1.764 174.808 176.600 -0.047 0.000 0.902 201 E CA -0.539 55.836 56.400 -0.041 0.000 0.779 201 E CB 2.212 31.898 29.700 -0.024 0.000 1.172 201 E HN 0.455 nan 8.360 nan 0.000 0.409 202 V N 3.844 123.738 119.914 -0.033 0.000 2.487 202 V HA 0.241 4.361 4.120 0.000 0.000 0.298 202 V C -0.324 175.773 176.094 0.005 0.000 1.028 202 V CA -0.851 61.434 62.300 -0.024 0.000 0.860 202 V CB 1.519 33.320 31.823 -0.037 0.000 0.991 202 V HN 0.759 nan 8.190 nan 0.000 0.427 203 E N 3.440 123.656 120.200 0.026 0.000 2.259 203 E HA 0.362 4.712 4.350 0.000 0.000 0.281 203 E C -1.244 175.398 176.600 0.069 0.000 1.037 203 E CA -0.266 56.166 56.400 0.053 0.000 0.854 203 E CB 0.829 30.567 29.700 0.064 0.000 1.051 203 E HN 0.797 nan 8.360 nan 0.000 0.409 204 C N 3.295 122.656 119.300 0.102 0.000 2.498 204 C HA 0.272 4.732 4.460 0.000 0.000 0.316 204 C C 1.207 176.356 174.990 0.265 0.000 1.209 204 C CA -0.583 58.521 59.018 0.143 0.000 1.518 204 C CB 1.236 29.049 27.740 0.121 0.000 2.147 204 C HN 0.879 nan 8.230 nan 0.000 0.483 205 S N 0.498 116.303 115.700 0.175 0.000 2.524 205 S HA 0.195 4.665 4.470 0.000 0.000 0.215 205 S C 0.394 174.937 174.600 -0.095 0.000 0.986 205 S CA 0.260 58.499 58.200 0.065 0.000 0.911 205 S CB -0.075 63.117 63.200 -0.013 0.000 0.805 205 S HN 1.060 nan 8.310 nan 0.000 0.501 206 S N 0.080 115.860 115.700 0.132 0.000 2.579 206 S HA 0.583 5.053 4.470 0.000 0.000 0.272 206 S C 0.218 175.004 174.600 0.309 0.000 1.141 206 S CA -0.667 57.607 58.200 0.124 0.000 0.843 206 S CB 1.136 64.347 63.200 0.018 0.000 1.122 206 S HN 0.192 nan 8.310 nan 0.000 0.468 207 L N 1.313 122.707 121.223 0.284 0.000 2.079 207 L HA -0.049 4.291 4.340 0.000 0.000 0.210 207 L C 2.609 179.552 176.870 0.122 0.000 1.081 207 L CA 2.245 57.206 54.840 0.200 0.000 0.752 207 L CB -0.821 41.336 42.059 0.162 0.000 0.896 207 L HN 0.982 nan 8.230 nan 0.000 0.433 208 Q N -0.445 119.413 119.800 0.096 0.000 2.050 208 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 208 Q C 2.109 178.141 176.000 0.053 0.000 0.980 208 Q CA 2.264 58.106 55.803 0.065 0.000 0.840 208 Q CB -0.138 28.628 28.738 0.047 0.000 0.898 208 Q HN 0.695 nan 8.270 nan 0.000 0.424 209 E N -0.092 120.144 120.200 0.059 0.000 2.110 209 E HA -0.194 4.156 4.350 0.000 0.000 0.193 209 E C 1.914 178.529 176.600 0.024 0.000 0.988 209 E CA 0.821 57.246 56.400 0.042 0.000 0.804 209 E CB -0.145 29.589 29.700 0.056 0.000 0.745 209 E HN 0.456 nan 8.360 nan 0.000 0.458 210 A N 0.962 123.810 122.820 0.047 0.000 1.883 210 A HA -0.175 4.145 4.320 0.000 0.000 0.217 210 A C 2.507 180.050 177.584 -0.067 0.000 1.186 210 A CA 1.388 53.425 52.037 -0.001 0.000 0.624 210 A CB -0.710 18.305 19.000 0.024 0.000 0.822 210 A HN 0.128 nan 8.150 nan 0.000 0.444 211 V N -0.324 119.583 119.914 -0.013 0.000 2.358 211 V HA -0.294 3.826 4.120 0.000 0.000 0.246 211 V C 2.637 178.669 176.094 -0.104 0.000 1.047 211 V CA 2.196 64.488 62.300 -0.014 0.000 1.035 211 V CB -0.903 31.003 31.823 0.138 0.000 0.658 211 V HN 0.636 nan 8.190 nan 0.000 0.452 212 Q N -0.210 119.564 119.800 -0.044 0.000 2.061 212 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 212 Q C 2.430 178.368 176.000 -0.105 0.000 0.984 212 Q CA 1.946 57.720 55.803 -0.049 0.000 0.846 212 Q CB -0.446 28.284 28.738 -0.015 0.000 0.902 212 Q HN 0.682 nan 8.270 nan 0.000 0.421 213 A N 1.047 123.797 122.820 -0.117 0.000 1.865 213 A HA -0.204 4.116 4.320 0.000 0.000 0.217 213 A C 2.298 179.744 177.584 -0.229 0.000 1.191 213 A CA 1.855 53.811 52.037 -0.134 0.000 0.623 213 A CB -1.035 17.904 19.000 -0.101 0.000 0.826 213 A HN 0.432 nan 8.150 nan 0.000 0.444 214 A N -0.517 122.063 122.820 -0.400 0.000 1.877 214 A HA -0.193 4.127 4.320 0.000 0.000 0.216 214 A C 1.932 179.104 177.584 -0.686 0.000 1.186 214 A CA 1.740 53.357 52.037 -0.701 0.000 0.620 214 A CB -0.663 17.539 19.000 -1.330 0.000 0.822 214 A HN 0.634 nan 8.150 nan 0.000 0.443 215 E N -0.521 119.327 120.200 -0.588 0.000 2.130 215 E HA -0.173 4.177 4.350 0.000 0.000 0.196 215 E C 1.999 178.555 176.600 -0.073 0.000 0.998 215 E CA 1.076 57.394 56.400 -0.137 0.000 0.806 215 E CB -0.237 29.475 29.700 0.020 0.000 0.738 215 E HN 0.621 nan 8.360 nan 0.000 0.459 216 A N -0.356 122.400 122.820 -0.107 0.000 2.238 216 A HA 0.238 4.558 4.320 0.000 0.000 0.208 216 A C 1.538 179.077 177.584 -0.076 0.000 1.177 216 A CA 0.898 52.894 52.037 -0.068 0.000 0.804 216 A CB 0.079 19.043 19.000 -0.060 0.000 0.823 216 A HN 0.347 nan 8.150 nan 0.000 0.482 217 G N -2.151 106.587 108.800 -0.103 0.000 2.143 217 G HA2 0.203 4.163 3.960 0.000 0.000 0.175 217 G HA3 0.203 4.163 3.960 0.000 0.000 0.175 217 G C 0.322 175.165 174.900 -0.095 0.000 1.004 217 G CA 0.012 45.061 45.100 -0.086 0.000 0.671 217 G HN 1.446 nan 8.290 nan 0.000 0.512 218 A N 0.140 122.891 122.820 -0.116 0.000 2.498 218 A HA 0.504 4.824 4.320 0.000 0.000 0.239 218 A C 1.229 178.765 177.584 -0.079 0.000 1.068 218 A CA 0.951 52.929 52.037 -0.098 0.000 0.766 218 A CB 0.300 19.236 19.000 -0.105 0.000 1.003 218 A HN 0.266 nan 8.150 nan 0.000 0.497 219 D N 0.579 120.945 120.400 -0.055 0.000 2.183 219 D HA 0.088 4.728 4.640 0.000 0.000 0.205 219 D C -0.185 176.105 176.300 -0.016 0.000 0.962 219 D CA 1.233 55.215 54.000 -0.029 0.000 0.849 219 D CB 0.103 40.891 40.800 -0.021 0.000 0.978 219 D HN 0.395 nan 8.370 nan 0.000 0.488 220 L N 0.572 121.784 121.223 -0.019 0.000 2.408 220 L HA 0.333 4.673 4.340 0.000 0.000 0.268 220 L C -0.664 176.196 176.870 -0.017 0.000 0.986 220 L CA -0.668 54.172 54.840 0.001 0.000 0.820 220 L CB 3.026 45.106 42.059 0.036 0.000 1.303 220 L HN -0.353 nan 8.230 nan 0.000 0.411 221 V N 3.688 123.591 119.914 -0.018 0.000 2.384 221 V HA 0.395 4.515 4.120 0.000 0.000 0.287 221 V C -0.626 175.459 176.094 -0.015 0.000 1.020 221 V CA -0.565 61.717 62.300 -0.030 0.000 0.850 221 V CB 1.780 33.568 31.823 -0.059 0.000 0.987 221 V HN 0.474 nan 8.190 nan 0.000 0.436 222 L N 7.487 128.710 121.223 0.001 0.000 2.255 222 L HA 0.508 4.848 4.340 0.000 0.000 0.289 222 L C -0.426 176.445 176.870 0.002 0.000 1.046 222 L CA 0.075 54.922 54.840 0.012 0.000 0.816 222 L CB 0.713 42.797 42.059 0.042 0.000 1.197 222 L HN 0.520 nan 8.230 nan 0.000 0.427 223 L N 4.994 126.171 121.223 -0.077 0.000 2.268 223 L HA 0.321 4.661 4.340 0.000 0.000 0.289 223 L C -0.331 176.580 176.870 0.067 0.000 1.064 223 L CA -0.293 54.434 54.840 -0.189 0.000 0.824 223 L CB 0.656 42.277 42.059 -0.730 0.000 1.202 223 L HN 0.614 nan 8.230 nan 0.000 0.433 224 D N 3.488 124.076 120.400 0.315 0.000 2.233 224 D HA 0.175 4.815 4.640 0.000 0.000 0.240 224 D C 0.412 176.899 176.300 0.312 0.000 1.074 224 D CA -0.199 53.944 54.000 0.238 0.000 0.838 224 D CB 0.664 41.549 40.800 0.142 0.000 1.124 224 D HN 0.389 nan 8.370 nan 0.000 0.475 225 N N 2.532 121.358 118.700 0.210 0.000 2.735 225 N HA -0.221 4.519 4.740 0.000 0.000 0.248 225 N C -0.910 174.709 175.510 0.182 0.000 1.083 225 N CA 0.566 53.708 53.050 0.152 0.000 0.703 225 N CB -1.007 37.516 38.487 0.059 0.000 1.005 225 N HN 0.333 nan 8.380 nan 0.000 0.550 226 F N 1.360 121.359 119.950 0.081 0.000 2.389 226 F HA 0.225 4.752 4.527 0.000 0.000 0.337 226 F C 1.570 177.441 175.800 0.118 0.000 1.112 226 F CA -0.110 57.934 58.000 0.073 0.000 1.192 226 F CB 0.636 39.663 39.000 0.045 0.000 1.185 226 F HN -0.248 nan 8.300 nan 0.000 0.552 227 K N 4.289 124.798 120.400 0.182 0.000 2.326 227 K HA 0.092 4.412 4.320 0.000 0.000 0.275 227 K C -1.726 174.871 176.600 -0.005 0.000 1.018 227 K CA -1.185 55.152 56.287 0.084 0.000 0.962 227 K CB 0.410 32.925 32.500 0.025 0.000 0.953 227 K HN 0.259 nan 8.250 nan 0.000 0.475 228 P HA -0.280 nan 4.420 nan 0.000 0.217 228 P C 0.858 178.096 177.300 -0.104 0.000 1.151 228 P CA 1.379 64.237 63.100 -0.404 0.000 0.849 228 P CB 0.134 31.506 31.700 -0.546 0.000 0.787 229 E N -0.381 119.795 120.200 -0.040 0.000 2.268 229 E HA -0.188 4.162 4.350 0.000 0.000 0.195 229 E C 1.398 178.032 176.600 0.057 0.000 0.995 229 E CA 1.136 57.550 56.400 0.024 0.000 0.836 229 E CB -0.672 29.033 29.700 0.008 0.000 0.763 229 E HN 0.317 nan 8.360 nan 0.000 0.491 230 E N 0.590 120.837 120.200 0.079 0.000 2.216 230 E HA 0.022 4.372 4.350 0.000 0.000 0.192 230 E C 2.170 178.902 176.600 0.221 0.000 0.973 230 E CA 0.060 56.559 56.400 0.166 0.000 0.851 230 E CB -0.172 29.642 29.700 0.189 0.000 0.804 230 E HN 0.192 nan 8.360 nan 0.000 0.477 231 L N 1.670 122.958 121.223 0.110 0.000 1.989 231 L HA -0.203 4.137 4.340 0.000 0.000 0.211 231 L C 2.275 179.000 176.870 -0.241 0.000 1.071 231 L CA 1.899 56.631 54.840 -0.180 0.000 0.749 231 L CB -0.537 41.314 42.059 -0.347 0.000 0.890 231 L HN 0.145 nan 8.230 nan 0.000 0.431 232 H N -0.810 118.262 119.070 0.003 0.000 2.357 232 H HA -0.009 4.547 4.556 0.000 0.000 0.301 232 H C -0.334 175.021 175.328 0.045 0.000 1.082 232 H CA 1.761 57.825 56.048 0.027 0.000 1.342 232 H CB -1.748 28.025 29.762 0.019 0.000 1.389 232 H HN 0.380 nan 8.280 nan 0.000 0.511 233 P HA -0.084 nan 4.420 nan 0.000 0.215 233 P C 1.630 178.965 177.300 0.057 0.000 1.153 233 P CA 1.663 64.817 63.100 0.090 0.000 0.853 233 P CB -0.072 31.679 31.700 0.084 0.000 0.788 234 T N -0.403 114.183 114.554 0.052 0.000 2.674 234 T HA -0.148 4.202 4.350 0.000 0.000 0.265 234 T C 1.917 176.605 174.700 -0.021 0.000 1.039 234 T CA 1.780 63.897 62.100 0.028 0.000 1.150 234 T CB -1.023 67.859 68.868 0.023 0.000 0.864 234 T HN 0.041 nan 8.240 nan 0.000 0.427 235 A N 1.199 123.991 122.820 -0.046 0.000 1.933 235 A HA -0.127 4.193 4.320 0.000 0.000 0.218 235 A C 2.538 180.096 177.584 -0.042 0.000 1.175 235 A CA 2.074 54.103 52.037 -0.012 0.000 0.628 235 A CB -1.241 17.789 19.000 0.050 0.000 0.814 235 A HN 0.488 nan 8.150 nan 0.000 0.444 236 T N -0.381 114.129 114.554 -0.074 0.000 2.684 236 T HA -0.132 4.218 4.350 0.000 0.000 0.267 236 T C 1.867 176.428 174.700 -0.231 0.000 1.036 236 T CA 1.651 63.560 62.100 -0.318 0.000 1.148 236 T CB -0.432 68.369 68.868 -0.112 0.000 0.863 236 T HN 0.163 nan 8.240 nan 0.000 0.436 237 V N 1.339 121.203 119.914 -0.083 0.000 2.358 237 V HA -0.094 4.026 4.120 0.000 0.000 0.246 237 V C 2.500 178.596 176.094 0.004 0.000 1.047 237 V CA 1.370 63.649 62.300 -0.035 0.000 1.035 237 V CB -0.658 31.173 31.823 0.012 0.000 0.658 237 V HN 0.423 nan 8.190 nan 0.000 0.452 238 L N -0.526 120.724 121.223 0.046 0.000 2.012 238 L HA -0.190 4.150 4.340 0.000 0.000 0.210 238 L C 2.726 179.678 176.870 0.136 0.000 1.073 238 L CA 1.528 56.461 54.840 0.155 0.000 0.748 238 L CB -0.625 41.490 42.059 0.094 0.000 0.891 238 L HN 0.227 nan 8.230 nan 0.000 0.431 239 K N -0.073 120.333 120.400 0.010 0.000 2.148 239 K HA -0.088 4.232 4.320 0.000 0.000 0.204 239 K C 2.111 178.690 176.600 -0.035 0.000 1.050 239 K CA 1.363 57.650 56.287 -0.001 0.000 0.942 239 K CB -0.309 32.166 32.500 -0.043 0.000 0.724 239 K HN 0.304 nan 8.250 nan 0.000 0.446 240 A N 0.901 123.664 122.820 -0.095 0.000 1.897 240 A HA -0.189 4.131 4.320 0.000 0.000 0.215 240 A C 2.176 179.678 177.584 -0.137 0.000 1.181 240 A CA 1.596 53.574 52.037 -0.099 0.000 0.620 240 A CB -0.373 18.564 19.000 -0.104 0.000 0.821 240 A HN 0.387 nan 8.150 nan 0.000 0.443 241 Q N -1.976 117.704 119.800 -0.201 0.000 2.212 241 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 241 Q C -0.636 174.916 176.000 -0.746 0.000 0.950 241 Q CA 0.709 56.205 55.803 -0.511 0.000 0.863 241 Q CB 0.105 28.428 28.738 -0.692 0.000 0.944 241 Q HN 0.560 nan 8.270 nan 0.000 0.465 242 F N -0.029 119.912 119.950 -0.016 0.000 2.660 242 F HA 0.377 4.904 4.527 0.000 0.000 0.352 242 F C -2.100 173.697 175.800 -0.005 0.000 1.257 242 F CA -2.175 55.820 58.000 -0.008 0.000 1.200 242 F CB 1.589 40.584 39.000 -0.008 0.000 1.473 242 F HN 0.036 nan 8.300 nan 0.000 0.561 243 P HA -0.082 nan 4.420 nan 0.000 0.225 243 P C 1.298 178.645 177.300 0.078 0.000 1.148 243 P CA 1.137 64.278 63.100 0.068 0.000 0.779 243 P CB 0.319 32.038 31.700 0.032 0.000 0.780 244 S N -1.257 114.499 115.700 0.093 0.000 2.478 244 S HA 0.043 4.513 4.470 0.000 0.000 0.222 244 S C 0.877 175.517 174.600 0.066 0.000 1.008 244 S CA 0.097 58.339 58.200 0.071 0.000 0.928 244 S CB -0.331 62.910 63.200 0.068 0.000 0.781 244 S HN -0.057 nan 8.310 nan 0.000 0.518 245 V N 2.770 122.737 119.914 0.089 0.000 2.555 245 V HA 0.439 4.559 4.120 0.000 0.000 0.286 245 V C 0.479 176.601 176.094 0.048 0.000 1.044 245 V CA -0.803 61.528 62.300 0.051 0.000 1.026 245 V CB 0.461 32.301 31.823 0.028 0.000 0.981 245 V HN 0.381 nan 8.190 nan 0.000 0.480 246 A N 5.386 128.224 122.820 0.032 0.000 2.354 246 A HA 0.646 4.966 4.320 0.000 0.000 0.269 246 A C -0.364 177.242 177.584 0.037 0.000 1.109 246 A CA -0.350 51.708 52.037 0.035 0.000 0.800 246 A CB 0.710 19.729 19.000 0.031 0.000 1.045 246 A HN 0.666 nan 8.150 nan 0.000 0.489 247 V N 2.613 122.558 119.914 0.052 0.000 2.417 247 V HA 0.382 4.502 4.120 0.000 0.000 0.291 247 V C 0.112 176.243 176.094 0.061 0.000 1.024 247 V CA -0.430 61.897 62.300 0.044 0.000 0.861 247 V CB 1.290 33.145 31.823 0.052 0.000 0.985 247 V HN 1.010 nan 8.190 nan 0.000 0.436 248 E N 3.434 123.656 120.200 0.037 0.000 2.183 248 E HA 0.758 5.108 4.350 0.000 0.000 0.271 248 E C -0.672 175.926 176.600 -0.003 0.000 0.919 248 E CA -0.658 55.768 56.400 0.044 0.000 0.781 248 E CB 1.854 31.596 29.700 0.069 0.000 1.140 248 E HN 0.820 nan 8.360 nan 0.000 0.402 249 A N 3.034 125.849 122.820 -0.008 0.000 2.330 249 A HA 0.689 5.009 4.320 0.000 0.000 0.327 249 A C -0.736 176.799 177.584 -0.081 0.000 1.155 249 A CA -0.454 51.553 52.037 -0.049 0.000 0.803 249 A CB 1.815 20.800 19.000 -0.025 0.000 1.208 249 A HN 0.456 nan 8.150 nan 0.000 0.477 250 S N -0.000 115.650 115.700 -0.083 0.000 2.588 250 S HA 0.765 5.235 4.470 0.000 0.000 0.269 250 S C -0.577 173.962 174.600 -0.101 0.000 1.157 250 S CA 0.462 58.594 58.200 -0.114 0.000 0.824 250 S CB 1.569 64.746 63.200 -0.038 0.000 1.126 250 S HN 2.692 nan 8.310 nan 0.000 0.464 251 G N 0.754 109.473 108.800 -0.136 0.000 3.373 251 G HA2 0.443 4.403 3.960 0.000 0.000 0.685 251 G HA3 0.443 4.403 3.960 0.000 0.000 0.685 251 G C 0.874 175.694 174.900 -0.134 0.000 1.166 251 G CA 0.397 45.449 45.100 -0.080 0.000 1.063 251 G HN 2.131 nan 8.290 nan 0.000 0.481 252 G N 0.362 109.095 108.800 -0.112 0.000 2.160 252 G HA2 -0.178 3.782 3.960 0.000 0.000 0.251 252 G HA3 -0.178 3.782 3.960 0.000 0.000 0.251 252 G C 0.495 175.287 174.900 -0.179 0.000 1.008 252 G CA 0.589 45.637 45.100 -0.087 0.000 0.724 252 G HN 1.583 nan 8.290 nan 0.000 0.514 253 I N 1.721 122.097 120.570 -0.323 0.000 2.365 253 I HA 0.505 4.675 4.170 0.000 0.000 0.291 253 I C 0.985 176.997 176.117 -0.176 0.000 1.004 253 I CA 0.139 61.185 61.300 -0.424 0.000 1.311 253 I CB 1.420 39.038 38.000 -0.637 0.000 1.401 253 I HN 0.308 nan 8.210 nan 0.000 0.491 254 T N 2.478 116.980 114.554 -0.087 0.000 2.907 254 T HA 0.316 4.666 4.350 0.000 0.000 0.290 254 T C 0.591 175.284 174.700 -0.011 0.000 1.066 254 T CA -0.841 61.239 62.100 -0.032 0.000 1.012 254 T CB 1.739 70.607 68.868 0.000 0.000 1.184 254 T HN 0.403 nan 8.240 nan 0.000 0.522 255 L N 0.879 122.100 121.223 -0.003 0.000 2.043 255 L HA -0.012 4.328 4.340 0.000 0.000 0.212 255 L C 2.024 178.907 176.870 0.021 0.000 1.075 255 L CA 2.422 57.267 54.840 0.008 0.000 0.752 255 L CB -1.057 41.008 42.059 0.010 0.000 0.891 255 L HN 0.962 nan 8.230 nan 0.000 0.432 256 D N -0.803 119.612 120.400 0.026 0.000 2.117 256 D HA -0.196 4.444 4.640 0.000 0.000 0.198 256 D C 1.709 178.040 176.300 0.051 0.000 0.982 256 D CA 1.299 55.319 54.000 0.033 0.000 0.828 256 D CB -0.121 40.696 40.800 0.029 0.000 0.967 256 D HN 0.662 nan 8.370 nan 0.000 0.464 257 N N -0.063 118.686 118.700 0.082 0.000 2.280 257 N HA -0.051 4.689 4.740 0.000 0.000 0.192 257 N C 1.613 177.256 175.510 0.223 0.000 1.109 257 N CA -0.009 53.130 53.050 0.148 0.000 0.855 257 N CB -0.425 38.195 38.487 0.223 0.000 0.974 257 N HN 0.194 nan 8.380 nan 0.000 0.482 258 L N 1.428 122.731 121.223 0.133 0.000 2.021 258 L HA -0.027 4.313 4.340 0.000 0.000 0.215 258 L C -0.912 175.999 176.870 0.068 0.000 1.074 258 L CA 2.155 57.052 54.840 0.096 0.000 0.760 258 L CB -1.594 40.468 42.059 0.004 0.000 0.889 258 L HN 0.063 nan 8.230 nan 0.000 0.433 259 P HA -0.200 nan 4.420 nan 0.000 0.218 259 P C 1.422 178.699 177.300 -0.038 0.000 1.146 259 P CA 1.514 64.605 63.100 -0.016 0.000 0.813 259 P CB -0.118 31.582 31.700 -0.001 0.000 0.778 260 Q N -2.126 117.662 119.800 -0.020 0.000 2.224 260 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 260 Q C 1.384 177.289 176.000 -0.159 0.000 0.970 260 Q CA 1.116 56.843 55.803 -0.127 0.000 0.865 260 Q CB -0.440 28.165 28.738 -0.223 0.000 0.922 260 Q HN 0.332 nan 8.270 nan 0.000 0.445 261 F N -0.573 119.359 119.950 -0.030 0.000 2.743 261 F HA 0.060 4.587 4.527 0.000 0.000 0.297 261 F C 0.794 176.489 175.800 -0.176 0.000 1.131 261 F CA -0.483 57.471 58.000 -0.076 0.000 1.426 261 F CB 0.353 39.249 39.000 -0.174 0.000 1.116 261 F HN -0.055 nan 8.300 nan 0.000 0.583 262 C N 1.407 120.578 119.300 -0.216 0.000 2.585 262 C HA 0.648 5.108 4.460 0.000 0.000 0.406 262 C C 0.973 175.816 174.990 -0.246 0.000 1.312 262 C CA -0.366 58.271 59.018 -0.634 0.000 1.924 262 C CB -0.653 26.760 27.740 -0.545 0.000 2.578 262 C HN 0.578 nan 8.230 nan 0.000 0.580 263 G N 3.791 112.552 108.800 -0.066 0.000 2.646 263 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 263 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 263 G C -2.405 172.645 174.900 0.251 0.000 1.445 263 G CA -0.507 44.603 45.100 0.016 0.000 0.814 263 G HN 0.268 nan 8.290 nan 0.000 0.495 264 P HA -0.061 nan 4.420 nan 0.000 0.225 264 P C 0.531 177.714 177.300 -0.194 0.000 1.148 264 P CA 1.221 64.240 63.100 -0.135 0.000 0.779 264 P CB 0.102 31.584 31.700 -0.363 0.000 0.780 265 H N -1.390 117.791 119.070 0.186 0.000 2.594 265 H HA 0.216 4.772 4.556 0.000 0.000 0.279 265 H C 0.439 175.874 175.328 0.178 0.000 1.042 265 H CA -0.490 55.647 56.048 0.148 0.000 1.177 265 H CB 0.214 30.044 29.762 0.114 0.000 1.524 265 H HN 0.022 nan 8.280 nan 0.000 0.537 266 I N 1.404 122.194 120.570 0.366 0.000 2.339 266 I HA 0.061 4.231 4.170 0.000 0.000 0.290 266 I C 0.253 176.659 176.117 0.482 0.000 0.994 266 I CA -0.276 61.253 61.300 0.381 0.000 1.191 266 I CB 1.691 39.903 38.000 0.353 0.000 1.343 266 I HN 0.244 nan 8.210 nan 0.000 0.458 267 D N 4.271 124.835 120.400 0.272 0.000 2.262 267 D HA 0.092 4.732 4.640 0.000 0.000 0.212 267 D C 0.326 176.689 176.300 0.105 0.000 0.964 267 D CA 1.205 55.249 54.000 0.074 0.000 0.875 267 D CB 1.192 41.986 40.800 -0.012 0.000 0.996 267 D HN 0.219 nan 8.370 nan 0.000 0.497 268 V N 1.511 121.575 119.914 0.250 0.000 2.760 268 V HA 0.401 4.521 4.120 0.000 0.000 0.309 268 V C -0.488 175.746 176.094 0.233 0.000 1.077 268 V CA -0.688 61.737 62.300 0.208 0.000 0.910 268 V CB 2.854 34.661 31.823 -0.026 0.000 1.008 268 V HN -0.093 nan 8.190 nan 0.000 0.424 269 I N 3.816 124.528 120.570 0.237 0.000 2.411 269 I HA 0.435 4.605 4.170 0.000 0.000 0.284 269 I C 0.121 176.226 176.117 -0.021 0.000 1.012 269 I CA -0.157 61.153 61.300 0.017 0.000 1.119 269 I CB 2.061 39.967 38.000 -0.157 0.000 1.261 269 I HN 0.732 nan 8.210 nan 0.000 0.448 270 S N 6.740 122.406 115.700 -0.058 0.000 2.525 270 S HA 0.796 5.266 4.470 0.000 0.000 0.290 270 S C -0.537 174.026 174.600 -0.061 0.000 1.152 270 S CA -0.815 57.359 58.200 -0.044 0.000 1.072 270 S CB 1.684 64.885 63.200 0.002 0.000 1.027 270 S HN 0.543 nan 8.310 nan 0.000 0.500 271 M N 2.920 122.496 119.600 -0.040 0.000 2.106 271 M HA 0.377 4.857 4.480 0.000 0.000 0.288 271 M C 1.206 177.492 176.300 -0.024 0.000 0.941 271 M CA -0.782 54.486 55.300 -0.054 0.000 0.934 271 M CB 2.093 34.659 32.600 -0.056 0.000 1.551 271 M HN 0.961 nan 8.290 nan 0.000 0.437 272 G N 2.727 111.511 108.800 -0.026 0.000 2.432 272 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 272 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 272 G C 1.208 176.103 174.900 -0.008 0.000 1.135 272 G CA 0.719 45.812 45.100 -0.011 0.000 0.767 272 G HN 0.675 nan 8.290 nan 0.000 0.550 273 M N 0.029 119.619 119.600 -0.017 0.000 2.267 273 M HA 0.039 4.519 4.480 0.000 0.000 0.263 273 M C 2.398 178.698 176.300 0.000 0.000 1.063 273 M CA 0.851 56.145 55.300 -0.010 0.000 1.090 273 M CB -0.321 32.269 32.600 -0.018 0.000 1.392 273 M HN 0.194 nan 8.290 nan 0.000 0.422 274 L N -0.491 120.733 121.223 0.001 0.000 2.131 274 L HA -0.189 4.151 4.340 0.000 0.000 0.210 274 L C 2.479 179.361 176.870 0.021 0.000 1.092 274 L CA 1.714 56.561 54.840 0.011 0.000 0.759 274 L CB -0.932 41.135 42.059 0.012 0.000 0.903 274 L HN 0.473 nan 8.230 nan 0.000 0.435 275 T N -5.894 108.672 114.554 0.020 0.000 3.000 275 T HA 0.023 4.373 4.350 0.000 0.000 0.248 275 T C 1.682 176.399 174.700 0.028 0.000 1.034 275 T CA -0.154 61.965 62.100 0.030 0.000 1.060 275 T CB 0.238 69.123 68.868 0.028 0.000 0.983 275 T HN 0.212 nan 8.240 nan 0.000 0.482 276 Q N 0.783 120.592 119.800 0.016 0.000 2.354 276 Q HA 0.437 4.777 4.340 0.000 0.000 0.203 276 Q C 1.212 177.216 176.000 0.008 0.000 0.933 276 Q CA 0.750 56.559 55.803 0.010 0.000 0.901 276 Q CB 0.373 29.113 28.738 0.003 0.000 1.007 276 Q HN 0.628 nan 8.270 nan 0.000 0.495 277 A N 0.046 122.871 122.820 0.009 0.000 2.676 277 A HA 0.570 4.890 4.320 0.000 0.000 0.258 277 A C -0.449 177.141 177.584 0.011 0.000 0.898 277 A CA -0.325 51.716 52.037 0.006 0.000 1.087 277 A CB 0.518 19.519 19.000 0.001 0.000 1.214 277 A HN 0.122 nan 8.150 nan 0.000 0.474 278 A N 1.538 124.370 122.820 0.019 0.000 2.253 278 A HA 0.698 5.018 4.320 0.000 0.000 0.316 278 A C -2.594 175.006 177.584 0.027 0.000 1.327 278 A CA -1.305 50.747 52.037 0.025 0.000 0.917 278 A CB -0.220 18.800 19.000 0.034 0.000 1.162 278 A HN 0.265 nan 8.150 nan 0.000 0.535 279 P HA 0.321 nan 4.420 nan 0.000 0.268 279 P C 0.216 177.536 177.300 0.033 0.000 1.205 279 P CA 0.043 63.155 63.100 0.019 0.000 0.771 279 P CB 0.774 32.480 31.700 0.010 0.000 0.858 280 A N 3.622 126.465 122.820 0.039 0.000 2.483 280 A HA 0.213 4.533 4.320 0.000 0.000 0.238 280 A C 0.308 177.923 177.584 0.052 0.000 1.070 280 A CA -0.230 51.848 52.037 0.068 0.000 0.770 280 A CB -0.351 18.692 19.000 0.071 0.000 1.008 280 A HN 0.540 nan 8.150 nan 0.000 0.497 281 L N 0.874 122.140 121.223 0.072 0.000 2.439 281 L HA 0.212 4.552 4.340 0.000 0.000 0.261 281 L C 0.178 176.989 176.870 -0.099 0.000 1.153 281 L CA -0.558 54.244 54.840 -0.064 0.000 0.808 281 L CB 0.537 42.490 42.059 -0.176 0.000 1.126 281 L HN 0.711 nan 8.230 nan 0.000 0.460 282 D N 1.251 121.522 120.400 -0.215 0.000 2.347 282 D HA 0.349 4.989 4.640 0.000 0.000 0.235 282 D C -1.085 175.068 176.300 -0.245 0.000 1.149 282 D CA 0.056 53.984 54.000 -0.121 0.000 0.850 282 D CB 0.229 40.986 40.800 -0.072 0.000 1.061 282 D HN 0.085 nan 8.370 nan 0.000 0.487 283 F N 1.297 121.324 119.950 0.130 0.000 2.538 283 F HA 0.462 4.989 4.527 0.000 0.000 0.325 283 F C 0.747 176.658 175.800 0.185 0.000 1.066 283 F CA -0.750 57.353 58.000 0.172 0.000 0.946 283 F CB 2.000 41.113 39.000 0.189 0.000 1.199 283 F HN 0.221 nan 8.300 nan 0.000 0.473 284 S N 1.971 117.939 115.700 0.447 0.000 2.599 284 S HA 0.828 5.298 4.470 0.000 0.000 0.287 284 S C -1.778 173.065 174.600 0.404 0.000 1.105 284 S CA -0.786 57.630 58.200 0.360 0.000 0.899 284 S CB 2.095 65.457 63.200 0.270 0.000 1.100 284 S HN 0.591 nan 8.310 nan 0.000 0.482 285 L N 1.573 122.995 121.223 0.332 0.000 2.372 285 L HA 0.611 4.951 4.340 0.000 0.000 0.274 285 L C -1.208 175.834 176.870 0.286 0.000 0.988 285 L CA -0.241 54.781 54.840 0.304 0.000 0.833 285 L CB 1.340 43.559 42.059 0.267 0.000 1.236 285 L HN 0.727 nan 8.230 nan 0.000 0.410 286 K N 6.586 127.199 120.400 0.355 0.000 2.425 286 K HA 0.408 4.728 4.320 0.000 0.000 0.259 286 K C -0.763 176.048 176.600 0.352 0.000 0.978 286 K CA -0.706 55.784 56.287 0.338 0.000 0.883 286 K CB 2.012 34.755 32.500 0.405 0.000 1.110 286 K HN 0.607 nan 8.250 nan 0.000 0.436 287 L N 4.387 125.746 121.223 0.228 0.000 2.514 287 L HA 0.081 4.421 4.340 0.000 0.000 0.280 287 L C 0.244 177.276 176.870 0.270 0.000 1.223 287 L CA 0.442 55.375 54.840 0.154 0.000 0.864 287 L CB -0.162 41.941 42.059 0.073 0.000 1.118 287 L HN 0.550 nan 8.230 nan 0.000 0.494 288 F N 0.000 119.991 119.950 0.068 0.000 2.286 288 F HA 0.000 4.527 4.527 0.000 0.000 0.279 288 F CA 0.000 58.042 58.000 0.070 0.000 1.383 288 F CB 0.000 39.059 39.000 0.097 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574