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 2j24_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEAVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 K N 1.141 121.555 120.400 0.022 0.000 2.509 3 K HA 0.603 4.916 4.320 -0.012 0.000 0.266 3 K C -2.656 173.977 176.600 0.053 0.000 0.987 3 K CA -1.823 54.480 56.287 0.026 0.000 0.868 3 K CB 1.034 33.546 32.500 0.019 0.000 1.421 3 K HN 0.471 nan 8.250 nan 0.000 0.444 4 P HA -0.103 nan 4.420 nan 0.000 0.270 4 P C -0.884 176.473 177.300 0.096 0.000 1.227 4 P CA -0.277 62.867 63.100 0.074 0.000 0.788 4 P CB 0.480 32.226 31.700 0.077 0.000 0.926 5 Q N 1.988 121.844 119.800 0.094 0.000 2.263 5 Q HA 0.046 4.379 4.340 -0.012 0.000 0.289 5 Q C -1.973 174.090 176.000 0.105 0.000 1.061 5 Q CA -1.197 54.663 55.803 0.094 0.000 0.927 5 Q CB 0.131 28.916 28.738 0.078 0.000 1.154 5 Q HN 0.255 nan 8.270 nan 0.000 0.378 6 P HA 0.193 nan 4.420 nan 0.000 0.274 6 P C -0.716 176.599 177.300 0.025 0.000 1.246 6 P CA 0.040 63.202 63.100 0.105 0.000 0.795 6 P CB 0.746 32.504 31.700 0.097 0.000 1.006 7 I N 0.407 120.988 120.570 0.019 0.000 2.436 7 I HA 0.433 4.595 4.170 -0.012 0.000 0.289 7 I C -0.038 176.052 176.117 -0.045 0.000 1.010 7 I CA -0.928 60.355 61.300 -0.029 0.000 1.098 7 I CB 1.914 39.951 38.000 0.060 0.000 1.266 7 I HN 0.269 nan 8.210 nan 0.000 0.434 8 A N 5.736 128.477 122.820 -0.132 0.000 2.444 8 A HA 0.801 5.113 4.320 -0.012 0.000 0.332 8 A C -0.068 177.537 177.584 0.035 0.000 1.430 8 A CA -0.424 51.565 52.037 -0.080 0.000 0.975 8 A CB 0.291 19.087 19.000 -0.340 0.000 1.147 8 A HN 0.731 nan 8.150 nan 0.000 0.524 9 A N 2.315 125.228 122.820 0.156 0.000 2.260 9 A HA 0.695 5.007 4.320 -0.012 0.000 0.314 9 A C 0.445 178.122 177.584 0.155 0.000 1.257 9 A CA 0.038 52.134 52.037 0.098 0.000 0.871 9 A CB 0.514 19.552 19.000 0.062 0.000 1.166 9 A HN 1.790 nan 8.150 nan 0.000 0.522 10 A N 3.259 126.007 122.820 -0.120 0.000 2.310 10 A HA 0.466 4.778 4.320 -0.012 0.000 0.300 10 A C 0.139 177.540 177.584 -0.305 0.000 1.269 10 A CA -0.509 51.278 52.037 -0.416 0.000 0.909 10 A CB -0.351 18.097 19.000 -0.919 0.000 1.144 10 A HN 0.739 nan 8.150 nan 0.000 0.540 11 N N 3.244 121.888 118.700 -0.093 0.000 2.602 11 N HA 0.113 4.846 4.740 -0.012 0.000 0.238 11 N C 0.256 175.812 175.510 0.077 0.000 1.084 11 N CA -0.656 52.367 53.050 -0.045 0.000 0.952 11 N CB 0.026 38.522 38.487 0.014 0.000 1.244 11 N HN 0.683 nan 8.380 nan 0.000 0.512 12 W N 3.268 124.523 121.300 -0.076 0.000 2.611 12 W HA 0.034 4.685 4.660 -0.014 0.000 0.251 12 W C 1.106 177.585 176.519 -0.067 0.000 1.265 12 W CA -0.133 57.171 57.345 -0.069 0.000 1.295 12 W CB -0.604 28.821 29.460 -0.058 0.000 1.129 12 W HN 0.506 nan 8.180 nan 0.000 0.630 13 K N -1.331 119.128 120.400 0.099 0.000 1.987 13 K HA -0.356 3.956 4.320 -0.012 0.000 0.206 13 K C 0.321 176.943 176.600 0.036 0.000 1.587 13 K CA 1.347 57.633 56.287 -0.002 0.000 0.589 13 K CB -1.685 30.800 32.500 -0.025 0.000 0.682 13 K HN 0.044 nan 8.250 nan 0.000 0.876 14 C N 3.567 122.882 119.300 0.024 0.000 2.700 14 C HA 0.293 4.745 4.460 -0.012 0.000 0.529 14 C C -0.846 174.172 174.990 0.047 0.000 1.093 14 C CA -0.338 58.699 59.018 0.032 0.000 1.320 14 C CB -2.222 25.533 27.740 0.026 0.000 1.478 14 C HN 0.347 nan 8.230 nan 0.000 0.598 15 N N 1.524 120.266 118.700 0.071 0.000 2.277 15 N HA 0.706 5.439 4.740 -0.012 0.000 0.286 15 N C -0.565 174.937 175.510 -0.013 0.000 1.140 15 N CA 0.069 53.129 53.050 0.016 0.000 0.799 15 N CB 2.195 40.660 38.487 -0.038 0.000 1.596 15 N HN 0.733 nan 8.380 nan 0.000 0.473 16 G N 0.046 108.796 108.800 -0.084 0.000 2.316 16 G HA2 0.145 4.097 3.960 -0.012 0.000 0.468 16 G HA3 0.145 4.097 3.960 -0.012 0.000 0.468 16 G C -1.127 173.672 174.900 -0.168 0.000 1.523 16 G CA -0.639 44.295 45.100 -0.276 0.000 0.972 16 G HN 0.669 nan 8.290 nan 0.000 0.667 17 S N -0.208 115.350 115.700 -0.236 0.000 2.704 17 S HA 0.613 5.076 4.470 -0.012 0.000 0.305 17 S C 1.093 175.562 174.600 -0.218 0.000 1.107 17 S CA -0.210 57.908 58.200 -0.136 0.000 0.993 17 S CB 2.103 65.245 63.200 -0.098 0.000 1.110 17 S HN 0.793 nan 8.310 nan 0.000 0.534 18 Q N -0.203 119.543 119.800 -0.090 0.000 2.167 18 Q HA -0.169 4.164 4.340 -0.012 0.000 0.202 18 Q C 1.916 177.843 176.000 -0.122 0.000 0.970 18 Q CA 1.465 57.217 55.803 -0.085 0.000 0.855 18 Q CB -0.264 28.476 28.738 0.004 0.000 0.911 18 Q HN 0.770 nan 8.270 nan 0.000 0.438 19 Q N 0.729 120.461 119.800 -0.113 0.000 2.033 19 Q HA -0.120 4.212 4.340 -0.012 0.000 0.196 19 Q C 2.191 178.095 176.000 -0.160 0.000 0.970 19 Q CA 1.811 57.547 55.803 -0.112 0.000 0.828 19 Q CB -0.245 28.444 28.738 -0.082 0.000 0.895 19 Q HN 0.344 nan 8.270 nan 0.000 0.440 20 S N -0.007 115.578 115.700 -0.191 0.000 2.368 20 S HA -0.218 4.245 4.470 -0.012 0.000 0.226 20 S C 1.926 176.318 174.600 -0.346 0.000 1.044 20 S CA 1.729 59.781 58.200 -0.248 0.000 1.062 20 S CB -0.801 62.244 63.200 -0.258 0.000 0.931 20 S HN 0.473 nan 8.310 nan 0.000 0.440 21 L N 1.080 122.050 121.223 -0.421 0.000 2.109 21 L HA -0.031 4.302 4.340 -0.012 0.000 0.207 21 L C 3.012 179.690 176.870 -0.320 0.000 1.086 21 L CA 1.260 55.779 54.840 -0.536 0.000 0.760 21 L CB -0.880 40.795 42.059 -0.639 0.000 0.910 21 L HN 0.380 nan 8.230 nan 0.000 0.437 22 S N 0.033 115.604 115.700 -0.214 0.000 2.359 22 S HA -0.216 4.247 4.470 -0.012 0.000 0.224 22 S C 1.811 176.317 174.600 -0.157 0.000 1.035 22 S CA 1.482 59.599 58.200 -0.137 0.000 1.018 22 S CB -0.239 62.905 63.200 -0.094 0.000 0.876 22 S HN 0.471 nan 8.310 nan 0.000 0.448 23 E N 0.468 120.561 120.200 -0.177 0.000 2.110 23 E HA -0.122 4.221 4.350 -0.012 0.000 0.193 23 E C 2.035 178.496 176.600 -0.232 0.000 0.988 23 E CA 0.787 57.086 56.400 -0.168 0.000 0.804 23 E CB -0.195 29.414 29.700 -0.151 0.000 0.745 23 E HN 0.232 nan 8.360 nan 0.000 0.458 24 L N 0.924 121.942 121.223 -0.343 0.000 2.072 24 L HA -0.095 4.238 4.340 -0.012 0.000 0.205 24 L C 2.016 178.438 176.870 -0.746 0.000 1.079 24 L CA 1.319 55.832 54.840 -0.546 0.000 0.752 24 L CB -0.211 41.470 42.059 -0.631 0.000 0.906 24 L HN 0.103 nan 8.230 nan 0.000 0.436 25 I N -0.371 119.932 120.570 -0.446 0.000 2.163 25 I HA -0.335 3.828 4.170 -0.012 0.000 0.243 25 I C 2.038 178.047 176.117 -0.179 0.000 1.085 25 I CA 1.613 62.760 61.300 -0.255 0.000 1.347 25 I CB -0.442 37.522 38.000 -0.061 0.000 1.044 25 I HN 0.290 nan 8.210 nan 0.000 0.408 26 D N 0.401 120.715 120.400 -0.142 0.000 2.178 26 D HA -0.147 4.486 4.640 -0.012 0.000 0.202 26 D C 2.180 178.457 176.300 -0.039 0.000 0.974 26 D CA 0.858 54.815 54.000 -0.072 0.000 0.841 26 D CB -0.151 40.612 40.800 -0.061 0.000 0.953 26 D HN 0.245 nan 8.370 nan 0.000 0.478 27 L N 0.219 121.398 121.223 -0.073 0.000 2.046 27 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 27 L C 2.108 179.101 176.870 0.205 0.000 1.077 27 L CA 1.290 56.152 54.840 0.037 0.000 0.747 27 L CB -0.383 41.684 42.059 0.012 0.000 0.896 27 L HN -0.056 nan 8.230 nan 0.000 0.432 28 F N 0.776 120.702 119.950 -0.039 0.000 2.102 28 F HA -0.191 4.329 4.527 -0.012 0.000 0.298 28 F C 2.555 178.188 175.800 -0.279 0.000 1.105 28 F CA 0.903 58.799 58.000 -0.174 0.000 1.239 28 F CB -1.540 37.245 39.000 -0.357 0.000 0.991 28 F HN 0.261 nan 8.300 nan 0.000 0.474 29 N N 0.259 118.961 118.700 0.004 0.000 2.149 29 N HA -0.173 4.560 4.740 -0.012 0.000 0.188 29 N C 2.059 177.674 175.510 0.175 0.000 1.019 29 N CA 1.664 54.761 53.050 0.079 0.000 0.857 29 N CB -0.751 37.746 38.487 0.018 0.000 0.997 29 N HN 0.327 nan 8.380 nan 0.000 0.426 30 S N -0.472 115.300 115.700 0.121 0.000 2.515 30 S HA -0.015 4.448 4.470 -0.012 0.000 0.231 30 S C 0.682 175.371 174.600 0.150 0.000 0.987 30 S CA 0.173 58.440 58.200 0.111 0.000 0.936 30 S CB -0.519 62.728 63.200 0.078 0.000 0.766 30 S HN 0.118 nan 8.310 nan 0.000 0.528 31 T N 2.695 117.364 114.554 0.192 0.000 2.870 31 T HA 0.289 4.632 4.350 -0.012 0.000 0.300 31 T C -0.145 174.705 174.700 0.251 0.000 0.989 31 T CA -0.123 62.083 62.100 0.176 0.000 1.139 31 T CB 1.248 70.195 68.868 0.131 0.000 0.920 31 T HN 0.249 nan 8.240 nan 0.000 0.537 32 S N 2.950 118.751 115.700 0.167 0.000 2.410 32 S HA 0.450 4.913 4.470 -0.012 0.000 0.304 32 S C -0.182 174.498 174.600 0.135 0.000 1.095 32 S CA -0.831 57.463 58.200 0.157 0.000 1.089 32 S CB -0.424 62.832 63.200 0.095 0.000 0.968 32 S HN 0.519 nan 8.310 nan 0.000 0.480 33 I N 5.458 126.122 120.570 0.155 0.000 2.328 33 I HA 0.302 4.465 4.170 -0.012 0.000 0.287 33 I C 0.711 176.862 176.117 0.056 0.000 1.012 33 I CA -0.311 61.031 61.300 0.068 0.000 1.195 33 I CB 1.235 39.227 38.000 -0.015 0.000 1.350 33 I HN 0.677 nan 8.210 nan 0.000 0.464 34 N N 4.431 123.195 118.700 0.107 0.000 2.336 34 N HA 0.011 4.744 4.740 -0.012 0.000 0.189 34 N C 0.042 175.635 175.510 0.139 0.000 1.113 34 N CA -0.002 53.112 53.050 0.106 0.000 0.858 34 N CB 0.169 38.717 38.487 0.101 0.000 0.970 34 N HN 0.606 nan 8.380 nan 0.000 0.471 35 H N -1.225 117.845 119.070 -0.000 0.000 2.834 35 H HA 0.273 4.822 4.556 -0.012 0.000 0.369 35 H C -1.354 173.968 175.328 -0.010 0.000 1.174 35 H CA -0.845 55.198 56.048 -0.007 0.000 1.165 35 H CB 0.925 30.674 29.762 -0.022 0.000 1.820 35 H HN -0.198 nan 8.280 nan 0.000 0.558 36 D N 1.196 121.579 120.400 -0.029 0.000 2.349 36 D HA 0.264 4.896 4.640 -0.012 0.000 0.266 36 D C -0.843 175.375 176.300 -0.136 0.000 1.293 36 D CA 0.259 54.215 54.000 -0.074 0.000 0.926 36 D CB -0.137 40.673 40.800 0.017 0.000 1.090 36 D HN 0.441 nan 8.370 nan 0.000 0.502 37 V N 4.024 123.781 119.914 -0.262 0.000 2.777 37 V HA 0.313 4.425 4.120 -0.012 0.000 0.306 37 V C -1.376 174.573 176.094 -0.241 0.000 1.112 37 V CA -0.847 61.302 62.300 -0.251 0.000 0.917 37 V CB 2.026 33.605 31.823 -0.407 0.000 1.018 37 V HN 0.472 nan 8.190 nan 0.000 0.426 38 Q N 5.214 124.900 119.800 -0.190 0.000 2.307 38 Q HA 0.464 4.797 4.340 -0.012 0.000 0.259 38 Q C -0.707 175.043 176.000 -0.415 0.000 0.998 38 Q CA 0.114 55.760 55.803 -0.262 0.000 0.923 38 Q CB 0.573 29.204 28.738 -0.178 0.000 1.196 38 Q HN 0.904 nan 8.270 nan 0.000 0.416 39 C N 3.514 122.450 119.300 -0.607 0.000 2.365 39 C HA 0.810 5.263 4.460 -0.012 0.000 0.351 39 C C -0.424 174.132 174.990 -0.722 0.000 1.240 39 C CA -0.809 57.710 59.018 -0.833 0.000 2.062 39 C CB 0.591 27.291 27.740 -1.733 0.000 2.387 39 C HN 0.656 nan 8.230 nan 0.000 0.537 40 V N 3.078 122.680 119.914 -0.520 0.000 2.760 40 V HA 0.528 4.641 4.120 -0.012 0.000 0.309 40 V C -0.664 175.261 176.094 -0.282 0.000 1.077 40 V CA -0.468 61.572 62.300 -0.432 0.000 0.910 40 V CB 1.848 33.375 31.823 -0.493 0.000 1.008 40 V HN 0.652 nan 8.190 nan 0.000 0.424 41 V N 3.358 123.120 119.914 -0.254 0.000 2.350 41 V HA 0.721 4.834 4.120 -0.012 0.000 0.285 41 V C 0.341 176.178 176.094 -0.429 0.000 1.014 41 V CA -0.430 61.600 62.300 -0.450 0.000 0.831 41 V CB 1.666 33.223 31.823 -0.444 0.000 1.000 41 V HN 1.013 nan 8.190 nan 0.000 0.433 42 A N 4.164 126.706 122.820 -0.463 0.000 2.412 42 A HA 0.703 5.016 4.320 -0.012 0.000 0.334 42 A C 0.508 177.911 177.584 -0.302 0.000 1.419 42 A CA -0.295 51.586 52.037 -0.261 0.000 0.930 42 A CB 0.281 19.196 19.000 -0.142 0.000 1.149 42 A HN 0.912 nan 8.150 nan 0.000 0.515 43 S N 1.658 117.241 115.700 -0.195 0.000 2.693 43 S HA 0.647 5.109 4.470 -0.012 0.000 0.276 43 S C 0.630 175.276 174.600 0.077 0.000 1.192 43 S CA 0.148 58.414 58.200 0.111 0.000 0.994 43 S CB 0.587 63.954 63.200 0.279 0.000 1.012 43 S HN 1.270 nan 8.310 nan 0.000 0.550 44 T N -0.656 114.005 114.554 0.179 0.000 2.855 44 T HA 0.181 4.523 4.350 -0.012 0.000 0.314 44 T C 0.761 175.450 174.700 -0.018 0.000 1.077 44 T CA -0.281 61.797 62.100 -0.038 0.000 1.095 44 T CB -0.340 68.524 68.868 -0.007 0.000 0.987 44 T HN 0.435 nan 8.240 nan 0.000 0.546 45 F N 1.169 121.109 119.950 -0.017 0.000 2.120 45 F HA -0.079 4.441 4.527 -0.011 0.000 0.300 45 F C 2.711 178.457 175.800 -0.089 0.000 1.095 45 F CA 0.806 58.772 58.000 -0.056 0.000 1.249 45 F CB -1.451 37.493 39.000 -0.092 0.000 0.995 45 F HN 0.384 nan 8.300 nan 0.000 0.480 46 V N -0.726 119.205 119.914 0.028 0.000 2.392 46 V HA -0.319 3.794 4.120 -0.012 0.000 0.249 46 V C 1.878 177.919 176.094 -0.088 0.000 1.059 46 V CA 2.307 64.527 62.300 -0.135 0.000 1.051 46 V CB -0.863 30.757 31.823 -0.338 0.000 0.658 46 V HN 0.461 nan 8.190 nan 0.000 0.455 47 H N -1.488 117.673 119.070 0.151 0.000 2.553 47 H HA 0.206 4.757 4.556 -0.010 0.000 0.265 47 H C 2.082 177.540 175.328 0.216 0.000 0.964 47 H CA -0.056 56.098 56.048 0.177 0.000 1.156 47 H CB 0.141 30.029 29.762 0.210 0.000 1.411 47 H HN 0.285 nan 8.280 nan 0.000 0.558 48 L N 0.338 121.750 121.223 0.315 0.000 2.081 48 L HA -0.247 4.085 4.340 -0.012 0.000 0.212 48 L C 2.656 179.778 176.870 0.419 0.000 1.080 48 L CA 1.022 56.072 54.840 0.349 0.000 0.754 48 L CB -0.369 41.912 42.059 0.369 0.000 0.893 48 L HN 0.411 nan 8.230 nan 0.000 0.433 49 A N 0.807 123.906 122.820 0.465 0.000 1.841 49 A HA -0.256 4.056 4.320 -0.012 0.000 0.214 49 A C 2.340 180.051 177.584 0.211 0.000 1.195 49 A CA 1.913 54.180 52.037 0.383 0.000 0.611 49 A CB -0.588 18.646 19.000 0.390 0.000 0.835 49 A HN 0.524 nan 8.150 nan 0.000 0.443 50 M N -1.249 118.479 119.600 0.213 0.000 2.159 50 M HA -0.100 4.373 4.480 -0.012 0.000 0.263 50 M C 1.834 178.217 176.300 0.138 0.000 1.063 50 M CA 2.383 57.775 55.300 0.153 0.000 1.110 50 M CB -1.281 31.410 32.600 0.150 0.000 1.374 50 M HN 0.189 nan 8.290 nan 0.000 0.411 51 T N 1.254 115.920 114.554 0.187 0.000 2.701 51 T HA -0.122 4.221 4.350 -0.012 0.000 0.263 51 T C 1.753 176.519 174.700 0.110 0.000 1.040 51 T CA 1.921 64.122 62.100 0.167 0.000 1.147 51 T CB -0.299 68.690 68.868 0.202 0.000 0.865 51 T HN 0.514 nan 8.240 nan 0.000 0.426 52 K N 1.165 121.630 120.400 0.108 0.000 2.077 52 K HA -0.256 4.057 4.320 -0.012 0.000 0.213 52 K C 2.086 178.700 176.600 0.023 0.000 1.051 52 K CA 1.971 58.289 56.287 0.052 0.000 0.929 52 K CB -0.088 32.418 32.500 0.010 0.000 0.715 52 K HN 0.445 nan 8.250 nan 0.000 0.451 53 E N -0.552 119.664 120.200 0.026 0.000 2.076 53 E HA -0.094 4.248 4.350 -0.012 0.000 0.190 53 E C 2.171 178.781 176.600 0.017 0.000 0.979 53 E CA 0.895 57.301 56.400 0.011 0.000 0.807 53 E CB 0.135 29.844 29.700 0.015 0.000 0.761 53 E HN 0.277 nan 8.360 nan 0.000 0.454 54 R N 0.075 120.593 120.500 0.030 0.000 2.223 54 R HA 0.197 4.529 4.340 -0.012 0.000 0.198 54 R C 0.537 176.843 176.300 0.010 0.000 0.984 54 R CA 0.024 56.135 56.100 0.017 0.000 1.018 54 R CB 0.369 30.680 30.300 0.018 0.000 0.945 54 R HN 0.060 nan 8.270 nan 0.000 0.479 55 L N 2.025 123.262 121.223 0.023 0.000 2.261 55 L HA 0.139 4.471 4.340 -0.012 0.000 0.289 55 L C 0.069 176.948 176.870 0.015 0.000 1.059 55 L CA 0.019 54.863 54.840 0.007 0.000 0.816 55 L CB 1.142 43.222 42.059 0.036 0.000 1.191 55 L HN 0.151 nan 8.230 nan 0.000 0.431 56 S N 1.775 117.479 115.700 0.007 0.000 2.651 56 S HA 0.142 4.604 4.470 -0.012 0.000 0.246 56 S C 0.153 174.772 174.600 0.031 0.000 1.039 56 S CA -0.552 57.657 58.200 0.016 0.000 1.013 56 S CB -0.251 62.947 63.200 -0.004 0.000 0.861 56 S HN 0.626 nan 8.310 nan 0.000 0.485 57 H N 3.340 122.389 119.070 -0.036 0.000 2.527 57 H HA 0.331 4.880 4.556 -0.012 0.000 0.321 57 H C -1.921 173.471 175.328 0.108 0.000 1.087 57 H CA -1.528 54.525 56.048 0.008 0.000 1.337 57 H CB 2.002 31.701 29.762 -0.105 0.000 1.440 57 H HN 0.083 nan 8.280 nan 0.000 0.490 58 P HA -0.073 nan 4.420 nan 0.000 0.225 58 P C 0.551 177.986 177.300 0.226 0.000 1.148 58 P CA 0.969 64.129 63.100 0.101 0.000 0.779 58 P CB 0.456 32.144 31.700 -0.021 0.000 0.780 59 K N -1.372 119.333 120.400 0.508 0.000 2.404 59 K HA 0.152 4.464 4.320 -0.012 0.000 0.194 59 K C 0.050 176.677 176.600 0.044 0.000 1.023 59 K CA 0.096 56.520 56.287 0.228 0.000 1.094 59 K CB 0.108 32.690 32.500 0.137 0.000 0.841 59 K HN 0.172 nan 8.250 nan 0.000 0.523 60 F N 1.096 121.049 119.950 0.006 0.000 2.469 60 F HA 0.218 4.737 4.527 -0.013 0.000 0.332 60 F C 0.362 176.096 175.800 -0.111 0.000 1.103 60 F CA -1.365 56.579 58.000 -0.093 0.000 0.979 60 F CB 1.379 40.356 39.000 -0.038 0.000 1.137 60 F HN -0.297 nan 8.300 nan 0.000 0.463 61 V N 2.089 121.934 119.914 -0.115 0.000 3.019 61 V HA 0.709 4.822 4.120 -0.012 0.000 0.317 61 V C -0.337 175.682 176.094 -0.125 0.000 1.094 61 V CA -1.158 61.053 62.300 -0.149 0.000 1.000 61 V CB 1.959 33.569 31.823 -0.355 0.000 1.060 61 V HN 0.703 nan 8.190 nan 0.000 0.443 62 I N 0.504 121.058 120.570 -0.027 0.000 2.498 62 I HA 0.976 5.138 4.170 -0.012 0.000 0.301 62 I C -0.052 176.118 176.117 0.088 0.000 0.984 62 I CA -0.599 60.709 61.300 0.013 0.000 1.204 62 I CB 1.543 39.592 38.000 0.081 0.000 1.362 62 I HN 1.032 nan 8.210 nan 0.000 0.471 63 A N 4.076 126.941 122.820 0.075 0.000 2.469 63 A HA 0.906 5.219 4.320 -0.012 0.000 0.299 63 A C -0.495 177.166 177.584 0.128 0.000 1.098 63 A CA -0.602 51.543 52.037 0.180 0.000 0.737 63 A CB 1.471 20.587 19.000 0.193 0.000 1.312 63 A HN 1.130 nan 8.150 nan 0.000 0.414 64 A N -0.235 122.691 122.820 0.178 0.000 2.279 64 A HA 0.580 4.893 4.320 -0.012 0.000 0.303 64 A C 0.361 177.938 177.584 -0.012 0.000 1.108 64 A CA -0.358 51.739 52.037 0.100 0.000 0.830 64 A CB 0.446 19.599 19.000 0.255 0.000 1.106 64 A HN 0.835 nan 8.150 nan 0.000 0.493 65 Q N -0.326 119.361 119.800 -0.188 0.000 2.319 65 Q HA 0.138 4.471 4.340 -0.012 0.000 0.202 65 Q C -0.400 175.522 176.000 -0.130 0.000 0.896 65 Q CA 0.185 55.883 55.803 -0.176 0.000 0.942 65 Q CB 0.247 28.829 28.738 -0.260 0.000 1.083 65 Q HN 0.713 nan 8.270 nan 0.000 0.510 66 N N -0.928 117.726 118.700 -0.078 0.000 3.545 66 N HA 0.517 5.250 4.740 -0.012 0.000 0.227 66 N C -2.179 173.455 175.510 0.206 0.000 1.380 66 N CA 0.054 53.128 53.050 0.039 0.000 0.892 66 N CB 1.076 39.582 38.487 0.031 0.000 1.441 66 N HN -0.002 nan 8.380 nan 0.000 0.497 67 A N 0.312 123.185 122.820 0.089 0.000 2.540 67 A HA 0.706 5.019 4.320 -0.012 0.000 0.291 67 A C -1.453 176.084 177.584 -0.078 0.000 1.083 67 A CA -0.533 51.517 52.037 0.022 0.000 0.650 67 A CB 0.358 19.310 19.000 -0.080 0.000 1.292 67 A HN 0.841 nan 8.150 nan 0.000 0.435 68 I N -2.679 117.805 120.570 -0.144 0.000 2.910 68 I HA 0.805 4.967 4.170 -0.012 0.000 0.310 68 I C 0.946 176.933 176.117 -0.215 0.000 1.043 68 I CA -0.483 60.693 61.300 -0.207 0.000 1.053 68 I CB 2.069 39.879 38.000 -0.317 0.000 1.242 68 I HN 0.801 nan 8.210 nan 0.000 0.452 69 A N 3.020 125.707 122.820 -0.221 0.000 1.930 69 A HA 0.103 4.415 4.320 -0.012 0.000 0.217 69 A C 0.988 178.492 177.584 -0.134 0.000 1.175 69 A CA 1.092 53.029 52.037 -0.167 0.000 0.627 69 A CB -0.185 18.732 19.000 -0.139 0.000 0.815 69 A HN 0.782 nan 8.150 nan 0.000 0.443 70 K N -0.629 119.671 120.400 -0.167 0.000 2.435 70 K HA 0.520 4.833 4.320 -0.012 0.000 0.251 70 K C -0.880 175.705 176.600 -0.025 0.000 0.954 70 K CA -0.604 55.643 56.287 -0.066 0.000 0.820 70 K CB 1.993 34.488 32.500 -0.008 0.000 1.292 70 K HN 0.107 nan 8.250 nan 0.000 0.436 71 S N 0.036 115.771 115.700 0.059 0.000 2.593 71 S HA 0.634 5.096 4.470 -0.012 0.000 0.269 71 S C 0.430 175.189 174.600 0.266 0.000 1.334 71 S CA 0.432 58.707 58.200 0.125 0.000 1.015 71 S CB 1.134 64.373 63.200 0.065 0.000 0.912 71 S HN 0.897 nan 8.310 nan 0.000 0.541 72 G N 0.133 109.092 108.800 0.265 0.000 2.384 72 G HA2 0.340 4.293 3.960 -0.012 0.000 0.150 72 G HA3 0.340 4.293 3.960 -0.012 0.000 0.150 72 G C -0.920 173.886 174.900 -0.156 0.000 1.269 72 G CA -0.263 44.882 45.100 0.073 0.000 1.094 72 G HN 1.038 nan 8.290 nan 0.000 0.467 73 A N 0.043 122.459 122.820 -0.673 0.000 3.168 73 A HA 0.691 5.004 4.320 -0.012 0.000 0.260 73 A C -0.629 176.461 177.584 -0.824 0.000 1.598 73 A CA -0.059 51.613 52.037 -0.607 0.000 1.285 73 A CB -1.193 17.515 19.000 -0.486 0.000 1.149 73 A HN 0.844 nan 8.150 nan 0.000 0.630 74 F N 0.160 120.086 119.950 -0.039 0.000 2.584 74 F HA 0.207 4.729 4.527 -0.010 0.000 0.328 74 F C 0.645 176.414 175.800 -0.053 0.000 1.407 74 F CA -0.611 57.363 58.000 -0.042 0.000 1.145 74 F CB 0.460 39.431 39.000 -0.048 0.000 1.440 74 F HN 0.096 nan 8.300 nan 0.000 0.580 75 T N 0.831 115.407 114.554 0.035 0.000 2.908 75 T HA 0.346 4.689 4.350 -0.012 0.000 0.301 75 T C 1.242 175.949 174.700 0.013 0.000 1.019 75 T CA 1.539 63.642 62.100 0.005 0.000 1.152 75 T CB 0.692 69.549 68.868 -0.017 0.000 0.966 75 T HN 0.957 nan 8.240 nan 0.000 0.540 76 G N 2.760 111.551 108.800 -0.014 0.000 2.268 76 G HA2 -0.189 3.763 3.960 -0.012 0.000 0.240 76 G HA3 -0.189 3.763 3.960 -0.012 0.000 0.240 76 G C 0.041 174.911 174.900 -0.050 0.000 1.010 76 G CA -0.281 44.803 45.100 -0.026 0.000 0.618 76 G HN 0.626 nan 8.290 nan 0.000 0.516 77 E N -0.023 120.151 120.200 -0.044 0.000 2.250 77 E HA 0.663 5.005 4.350 -0.012 0.000 0.269 77 E C -0.173 176.299 176.600 -0.213 0.000 1.018 77 E CA -0.559 55.783 56.400 -0.096 0.000 0.873 77 E CB 2.283 31.959 29.700 -0.040 0.000 1.134 77 E HN 0.223 nan 8.360 nan 0.000 0.403 78 V N 1.370 121.051 119.914 -0.389 0.000 2.628 78 V HA 0.349 4.462 4.120 -0.012 0.000 0.306 78 V C 0.242 176.155 176.094 -0.301 0.000 1.045 78 V CA -0.576 61.420 62.300 -0.506 0.000 0.905 78 V CB 1.837 32.947 31.823 -1.189 0.000 0.997 78 V HN 0.801 nan 8.190 nan 0.000 0.436 79 S N 3.804 119.383 115.700 -0.201 0.000 2.747 79 S HA 0.634 5.097 4.470 -0.012 0.000 0.300 79 S C 0.776 175.324 174.600 -0.087 0.000 1.121 79 S CA -0.821 57.298 58.200 -0.134 0.000 0.995 79 S CB 1.418 64.568 63.200 -0.083 0.000 1.113 79 S HN 0.444 nan 8.310 nan 0.000 0.547 80 L N 0.420 121.591 121.223 -0.086 0.000 2.027 80 L HA 0.076 4.409 4.340 -0.012 0.000 0.206 80 L C -0.848 176.131 176.870 0.181 0.000 1.074 80 L CA 0.930 55.747 54.840 -0.038 0.000 0.745 80 L CB -1.623 40.343 42.059 -0.155 0.000 0.898 80 L HN 0.492 nan 8.230 nan 0.000 0.433 81 P HA -0.141 nan 4.420 nan 0.000 0.220 81 P C 1.798 179.167 177.300 0.115 0.000 1.148 81 P CA 1.375 64.549 63.100 0.124 0.000 0.803 81 P CB 0.065 31.809 31.700 0.073 0.000 0.782 82 I N -1.170 119.443 120.570 0.072 0.000 2.142 82 I HA -0.235 3.928 4.170 -0.012 0.000 0.240 82 I C 2.324 178.508 176.117 0.113 0.000 1.078 82 I CA 1.404 62.732 61.300 0.046 0.000 1.343 82 I CB -0.671 37.297 38.000 -0.052 0.000 1.046 82 I HN -0.106 nan 8.210 nan 0.000 0.405 83 L N 0.586 121.903 121.223 0.156 0.000 2.012 83 L HA -0.283 4.049 4.340 -0.012 0.000 0.210 83 L C 2.652 179.717 176.870 0.324 0.000 1.073 83 L CA 1.622 56.636 54.840 0.290 0.000 0.748 83 L CB -0.618 41.681 42.059 0.400 0.000 0.891 83 L HN 0.237 nan 8.230 nan 0.000 0.431 84 K N 0.410 120.993 120.400 0.305 0.000 2.009 84 K HA -0.285 4.028 4.320 -0.012 0.000 0.210 84 K C 1.795 178.457 176.600 0.103 0.000 1.049 84 K CA 2.246 58.594 56.287 0.103 0.000 0.929 84 K CB -0.184 32.364 32.500 0.081 0.000 0.714 84 K HN 0.203 nan 8.250 nan 0.000 0.440 85 D N -0.704 119.778 120.400 0.136 0.000 2.221 85 D HA -0.194 4.439 4.640 -0.012 0.000 0.204 85 D C 1.379 177.798 176.300 0.199 0.000 0.982 85 D CA 0.875 54.955 54.000 0.133 0.000 0.857 85 D CB -0.055 40.821 40.800 0.127 0.000 0.934 85 D HN 0.241 nan 8.370 nan 0.000 0.475 86 F N -0.209 119.772 119.950 0.050 0.000 2.811 86 F HA 0.238 4.760 4.527 -0.009 0.000 0.301 86 F C 1.852 177.685 175.800 0.055 0.000 1.151 86 F CA 0.871 58.905 58.000 0.056 0.000 1.412 86 F CB 0.248 39.294 39.000 0.076 0.000 1.113 86 F HN 0.105 nan 8.300 nan 0.000 0.579 87 G N 0.602 109.465 108.800 0.105 0.000 2.136 87 G HA2 -0.239 3.713 3.960 -0.012 0.000 0.242 87 G HA3 -0.239 3.713 3.960 -0.012 0.000 0.242 87 G C -0.062 174.889 174.900 0.085 0.000 0.989 87 G CA 0.244 45.361 45.100 0.030 0.000 0.682 87 G HN 0.182 nan 8.290 nan 0.000 0.522 88 V N 1.303 121.325 119.914 0.180 0.000 2.408 88 V HA 0.343 4.456 4.120 -0.012 0.000 0.267 88 V C 1.190 177.335 176.094 0.085 0.000 1.047 88 V CA 0.306 62.742 62.300 0.228 0.000 0.937 88 V CB 1.517 33.556 31.823 0.360 0.000 0.999 88 V HN 0.436 nan 8.190 nan 0.000 0.472 89 N N 3.071 121.819 118.700 0.080 0.000 2.184 89 N HA 0.100 4.832 4.740 -0.012 0.000 0.206 89 N C -0.640 174.912 175.510 0.070 0.000 1.151 89 N CA -0.152 52.796 53.050 -0.169 0.000 0.878 89 N CB 0.515 38.947 38.487 -0.091 0.000 1.014 89 N HN 0.621 nan 8.380 nan 0.000 0.512 90 W N 1.019 122.413 121.300 0.158 0.000 2.761 90 W HA 0.626 5.279 4.660 -0.013 0.000 0.340 90 W C -0.413 176.263 176.519 0.262 0.000 1.072 90 W CA -0.439 57.026 57.345 0.199 0.000 1.215 90 W CB 1.346 30.861 29.460 0.092 0.000 1.420 90 W HN -0.228 nan 8.180 nan 0.000 0.519 91 I N 2.136 122.935 120.570 0.382 0.000 2.722 91 I HA 0.417 4.579 4.170 -0.012 0.000 0.292 91 I C -1.459 174.734 176.117 0.127 0.000 1.267 91 I CA -0.963 60.458 61.300 0.201 0.000 1.036 91 I CB 1.604 39.624 38.000 0.035 0.000 1.281 91 I HN 0.032 nan 8.210 nan 0.000 0.423 92 V N 7.690 127.658 119.914 0.090 0.000 2.407 92 V HA 0.462 4.575 4.120 -0.012 0.000 0.278 92 V C -0.153 175.959 176.094 0.030 0.000 1.037 92 V CA -0.263 62.079 62.300 0.071 0.000 0.900 92 V CB 1.240 33.107 31.823 0.073 0.000 0.983 92 V HN 0.452 nan 8.190 nan 0.000 0.459 93 L N 3.612 124.844 121.223 0.016 0.000 2.381 93 L HA 0.788 5.121 4.340 -0.012 0.000 0.268 93 L C 0.916 177.788 176.870 0.003 0.000 0.997 93 L CA -0.247 54.590 54.840 -0.006 0.000 0.818 93 L CB 2.008 44.037 42.059 -0.050 0.000 1.310 93 L HN 0.825 nan 8.230 nan 0.000 0.416 94 G N 0.110 108.918 108.800 0.013 0.000 2.141 94 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.242 94 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.242 94 G C 0.290 175.193 174.900 0.005 0.000 0.982 94 G CA -0.175 44.923 45.100 -0.003 0.000 0.662 94 G HN 0.751 nan 8.290 nan 0.000 0.527 95 H N 1.455 120.499 119.070 -0.044 0.000 3.016 95 H HA 0.197 4.746 4.556 -0.012 0.000 0.345 95 H C 2.179 177.451 175.328 -0.093 0.000 1.066 95 H CA 1.300 57.311 56.048 -0.062 0.000 1.390 95 H CB 0.913 30.649 29.762 -0.045 0.000 1.344 95 H HN 0.402 nan 8.280 nan 0.000 0.605 96 S N 3.145 118.633 115.700 -0.354 0.000 2.387 96 S HA -0.223 4.240 4.470 -0.012 0.000 0.230 96 S C 1.614 176.110 174.600 -0.174 0.000 1.035 96 S CA 1.663 59.723 58.200 -0.234 0.000 1.014 96 S CB -0.187 62.826 63.200 -0.311 0.000 0.836 96 S HN 0.757 nan 8.310 nan 0.000 0.466 97 E N 1.248 121.450 120.200 0.003 0.000 2.077 97 E HA -0.069 4.274 4.350 -0.012 0.000 0.193 97 E C 2.545 178.961 176.600 -0.307 0.000 0.989 97 E CA 1.039 57.241 56.400 -0.330 0.000 0.800 97 E CB -0.132 29.526 29.700 -0.070 0.000 0.746 97 E HN 0.525 nan 8.360 nan 0.000 0.452 98 R N 0.513 121.032 120.500 0.031 0.000 2.092 98 R HA -0.014 4.319 4.340 -0.012 0.000 0.231 98 R C 2.302 178.616 176.300 0.023 0.000 1.119 98 R CA 0.843 57.039 56.100 0.160 0.000 0.970 98 R CB -0.179 30.242 30.300 0.202 0.000 0.864 98 R HN 0.102 nan 8.270 nan 0.000 0.440 99 R N 0.360 120.831 120.500 -0.049 0.000 2.115 99 R HA -0.026 4.307 4.340 -0.012 0.000 0.230 99 R C 2.202 178.432 176.300 -0.117 0.000 1.111 99 R CA 1.280 57.340 56.100 -0.067 0.000 0.976 99 R CB -0.173 30.080 30.300 -0.078 0.000 0.870 99 R HN 0.179 nan 8.270 nan 0.000 0.445 100 A N -0.035 122.634 122.820 -0.251 0.000 1.903 100 A HA -0.060 4.253 4.320 -0.012 0.000 0.213 100 A C 1.293 178.788 177.584 -0.149 0.000 1.185 100 A CA 0.846 52.719 52.037 -0.273 0.000 0.628 100 A CB -0.126 18.569 19.000 -0.509 0.000 0.830 100 A HN 0.224 nan 8.150 nan 0.000 0.446 101 Y N -2.969 117.135 120.300 -0.327 0.000 2.522 101 Y HA 0.213 4.755 4.550 -0.012 0.000 0.277 101 Y C 0.659 176.260 175.900 -0.499 0.000 1.104 101 Y CA -0.319 57.436 58.100 -0.576 0.000 1.260 101 Y CB -0.146 37.588 38.460 -1.211 0.000 1.151 101 Y HN 0.371 nan 8.280 nan 0.000 0.539 102 Y N -0.586 119.811 120.300 0.162 0.000 2.716 102 Y HA 0.536 5.080 4.550 -0.010 0.000 0.260 102 Y C 1.526 177.460 175.900 0.057 0.000 1.141 102 Y CA -0.922 57.239 58.100 0.103 0.000 1.168 102 Y CB 0.553 39.071 38.460 0.098 0.000 1.189 102 Y HN 0.172 nan 8.280 nan 0.000 0.549 103 G N 0.401 109.271 108.800 0.117 0.000 2.153 103 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.252 103 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.252 103 G C -0.024 174.909 174.900 0.055 0.000 0.994 103 G CA -0.071 45.074 45.100 0.076 0.000 0.698 103 G HN 0.456 nan 8.290 nan 0.000 0.521 104 E N 2.140 122.372 120.200 0.053 0.000 1.932 104 E HA 0.317 4.660 4.350 -0.012 0.000 0.275 104 E C 1.219 177.821 176.600 0.003 0.000 1.159 104 E CA 0.384 56.800 56.400 0.028 0.000 0.905 104 E CB 0.268 29.989 29.700 0.034 0.000 1.059 104 E HN 0.559 nan 8.360 nan 0.000 0.400 105 T N 0.440 114.995 114.554 0.001 0.000 2.726 105 T HA 0.058 4.401 4.350 -0.012 0.000 0.294 105 T C 1.228 175.918 174.700 -0.016 0.000 1.013 105 T CA -0.719 61.376 62.100 -0.008 0.000 0.996 105 T CB 0.753 69.619 68.868 -0.003 0.000 1.016 105 T HN 0.162 nan 8.240 nan 0.000 0.529 106 N N 0.695 119.383 118.700 -0.020 0.000 2.094 106 N HA -0.128 4.605 4.740 -0.012 0.000 0.191 106 N C 1.758 177.254 175.510 -0.022 0.000 1.023 106 N CA 1.415 54.450 53.050 -0.026 0.000 0.857 106 N CB -0.585 37.886 38.487 -0.025 0.000 1.013 106 N HN 0.668 nan 8.380 nan 0.000 0.426 107 E N 0.549 120.740 120.200 -0.014 0.000 2.072 107 E HA 0.034 4.376 4.350 -0.012 0.000 0.191 107 E C 2.117 178.706 176.600 -0.019 0.000 0.985 107 E CA 0.353 56.745 56.400 -0.013 0.000 0.801 107 E CB -0.279 29.418 29.700 -0.006 0.000 0.750 107 E HN 0.359 nan 8.360 nan 0.000 0.452 108 I N -0.402 120.158 120.570 -0.017 0.000 2.179 108 I HA -0.271 3.892 4.170 -0.012 0.000 0.242 108 I C 2.044 178.142 176.117 -0.032 0.000 1.088 108 I CA 0.699 61.985 61.300 -0.022 0.000 1.357 108 I CB -0.130 37.863 38.000 -0.011 0.000 1.051 108 I HN -0.002 nan 8.210 nan 0.000 0.409 109 V N 0.921 120.817 119.914 -0.030 0.000 2.287 109 V HA -0.350 3.763 4.120 -0.012 0.000 0.248 109 V C 2.669 178.731 176.094 -0.053 0.000 1.053 109 V CA 2.109 64.385 62.300 -0.040 0.000 1.027 109 V CB -1.204 30.596 31.823 -0.038 0.000 0.646 109 V HN 0.527 nan 8.190 nan 0.000 0.447 110 A N -0.273 122.519 122.820 -0.047 0.000 1.902 110 A HA -0.254 4.059 4.320 -0.012 0.000 0.217 110 A C 2.013 179.563 177.584 -0.057 0.000 1.181 110 A CA 2.042 54.048 52.037 -0.051 0.000 0.623 110 A CB -0.623 18.359 19.000 -0.030 0.000 0.818 110 A HN 0.541 nan 8.150 nan 0.000 0.443 111 D N -0.280 120.090 120.400 -0.049 0.000 2.117 111 D HA -0.101 4.532 4.640 -0.012 0.000 0.198 111 D C 1.960 178.216 176.300 -0.074 0.000 0.982 111 D CA 1.260 55.228 54.000 -0.053 0.000 0.828 111 D CB -0.228 40.545 40.800 -0.045 0.000 0.967 111 D HN 0.480 nan 8.370 nan 0.000 0.464 112 K N 0.344 120.695 120.400 -0.081 0.000 2.057 112 K HA -0.074 4.239 4.320 -0.012 0.000 0.207 112 K C 2.198 178.724 176.600 -0.122 0.000 1.049 112 K CA 0.557 56.781 56.287 -0.105 0.000 0.931 112 K CB -0.129 32.313 32.500 -0.095 0.000 0.714 112 K HN -0.016 nan 8.250 nan 0.000 0.440 113 V N 1.487 121.334 119.914 -0.111 0.000 2.255 113 V HA -0.299 3.814 4.120 -0.012 0.000 0.247 113 V C 2.379 178.393 176.094 -0.133 0.000 1.051 113 V CA 2.207 64.428 62.300 -0.131 0.000 1.018 113 V CB -0.707 31.033 31.823 -0.139 0.000 0.641 113 V HN 0.390 nan 8.190 nan 0.000 0.445 114 A N -0.343 122.409 122.820 -0.112 0.000 1.930 114 A HA -0.071 4.242 4.320 -0.012 0.000 0.217 114 A C 2.400 179.938 177.584 -0.077 0.000 1.175 114 A CA 1.988 53.968 52.037 -0.096 0.000 0.627 114 A CB -0.736 18.221 19.000 -0.071 0.000 0.815 114 A HN 0.584 nan 8.150 nan 0.000 0.443 115 A N -0.080 122.690 122.820 -0.082 0.000 1.902 115 A HA 0.160 4.473 4.320 -0.012 0.000 0.217 115 A C 2.500 180.039 177.584 -0.076 0.000 1.181 115 A CA 2.086 54.078 52.037 -0.074 0.000 0.623 115 A CB -0.979 17.965 19.000 -0.094 0.000 0.818 115 A HN 1.008 nan 8.150 nan 0.000 0.443 116 A N -0.578 122.162 122.820 -0.133 0.000 1.873 116 A HA 0.030 4.342 4.320 -0.012 0.000 0.215 116 A C 2.231 179.833 177.584 0.030 0.000 1.186 116 A CA 1.693 53.633 52.037 -0.161 0.000 0.616 116 A CB -0.997 17.816 19.000 -0.312 0.000 0.823 116 A HN 0.378 nan 8.150 nan 0.000 0.442 117 V N 0.072 119.961 119.914 -0.042 0.000 2.287 117 V HA -0.309 3.804 4.120 -0.012 0.000 0.248 117 V C 3.067 179.159 176.094 -0.002 0.000 1.053 117 V CA 2.125 64.400 62.300 -0.043 0.000 1.027 117 V CB -1.300 30.451 31.823 -0.120 0.000 0.646 117 V HN 0.619 nan 8.190 nan 0.000 0.447 118 A N -0.246 122.570 122.820 -0.005 0.000 1.978 118 A HA -0.185 4.128 4.320 -0.012 0.000 0.220 118 A C 2.245 179.854 177.584 0.043 0.000 1.170 118 A CA 2.138 54.181 52.037 0.010 0.000 0.636 118 A CB -0.509 18.491 19.000 -0.000 0.000 0.810 118 A HN 0.572 nan 8.150 nan 0.000 0.448 119 S N -1.666 114.095 115.700 0.100 0.000 2.593 119 S HA 0.388 4.850 4.470 -0.012 0.000 0.217 119 S C 1.324 176.001 174.600 0.128 0.000 0.966 119 S CA 0.710 59.004 58.200 0.156 0.000 0.914 119 S CB 0.179 63.549 63.200 0.283 0.000 0.776 119 S HN 1.629 nan 8.310 nan 0.000 0.523 120 G N 0.908 109.756 108.800 0.081 0.000 2.176 120 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.232 120 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.232 120 G C -0.048 174.792 174.900 -0.101 0.000 0.986 120 G CA -0.639 44.437 45.100 -0.040 0.000 0.643 120 G HN 0.401 nan 8.290 nan 0.000 0.522 121 F N 1.303 121.187 119.950 -0.111 0.000 2.450 121 F HA 0.623 5.142 4.527 -0.012 0.000 0.339 121 F C 1.294 176.918 175.800 -0.294 0.000 1.146 121 F CA -0.319 57.582 58.000 -0.166 0.000 1.267 121 F CB 0.574 39.503 39.000 -0.118 0.000 1.178 121 F HN -0.085 nan 8.300 nan 0.000 0.585 122 M N 3.108 122.495 119.600 -0.355 0.000 2.146 122 M HA 0.299 4.772 4.480 -0.012 0.000 0.357 122 M C -0.802 175.219 176.300 -0.465 0.000 1.261 122 M CA -0.326 54.543 55.300 -0.718 0.000 1.106 122 M CB 0.903 32.396 32.600 -1.844 0.000 1.612 122 M HN 0.170 nan 8.290 nan 0.000 0.470 123 V N 5.509 125.241 119.914 -0.304 0.000 2.495 123 V HA 0.489 4.602 4.120 -0.012 0.000 0.298 123 V C 0.032 176.085 176.094 -0.068 0.000 1.031 123 V CA -0.649 61.574 62.300 -0.129 0.000 0.871 123 V CB 2.294 34.041 31.823 -0.127 0.000 0.988 123 V HN 0.674 nan 8.190 nan 0.000 0.432 124 I N 4.395 124.989 120.570 0.039 0.000 2.310 124 I HA 0.508 4.671 4.170 -0.012 0.000 0.287 124 I C 0.563 176.699 176.117 0.032 0.000 1.073 124 I CA -0.250 61.101 61.300 0.085 0.000 1.216 124 I CB 1.181 39.286 38.000 0.176 0.000 1.415 124 I HN 0.684 nan 8.210 nan 0.000 0.480 125 A N 6.336 129.155 122.820 -0.003 0.000 2.269 125 A HA 0.478 4.790 4.320 -0.012 0.000 0.302 125 A C -0.241 177.332 177.584 -0.018 0.000 1.266 125 A CA -0.341 51.677 52.037 -0.030 0.000 0.894 125 A CB 0.153 19.110 19.000 -0.072 0.000 1.147 125 A HN 0.769 nan 8.150 nan 0.000 0.537 126 C N 3.857 123.138 119.300 -0.032 0.000 2.330 126 C HA 0.689 5.142 4.460 -0.012 0.000 0.344 126 C C 0.545 175.486 174.990 -0.082 0.000 1.273 126 C CA -0.481 58.496 59.018 -0.068 0.000 1.879 126 C CB -1.119 26.550 27.740 -0.118 0.000 2.376 126 C HN 0.757 nan 8.230 nan 0.000 0.534 127 I N 0.844 121.368 120.570 -0.075 0.000 3.145 127 I HA 1.057 5.220 4.170 -0.012 0.000 0.313 127 I C 0.019 176.082 176.117 -0.090 0.000 1.122 127 I CA -0.521 60.742 61.300 -0.061 0.000 0.987 127 I CB 2.245 40.234 38.000 -0.018 0.000 1.236 127 I HN 0.823 nan 8.210 nan 0.000 0.453 128 G N 1.774 110.541 108.800 -0.055 0.000 2.350 128 G HA2 0.298 4.250 3.960 -0.012 0.000 0.304 128 G HA3 0.298 4.250 3.960 -0.012 0.000 0.304 128 G C -2.016 172.876 174.900 -0.012 0.000 1.421 128 G CA -0.568 44.492 45.100 -0.066 0.000 0.934 128 G HN 1.048 nan 8.290 nan 0.000 0.632 129 E N -0.317 119.937 120.200 0.090 0.000 2.221 129 E HA 0.697 5.039 4.350 -0.012 0.000 0.268 129 E C 0.458 177.150 176.600 0.152 0.000 0.933 129 E CA -0.031 56.434 56.400 0.107 0.000 0.809 129 E CB 1.580 31.348 29.700 0.113 0.000 1.190 129 E HN 0.935 nan 8.360 nan 0.000 0.406 130 T N -0.293 114.317 114.554 0.094 0.000 2.754 130 T HA 0.115 4.458 4.350 -0.012 0.000 0.286 130 T C 1.318 176.123 174.700 0.176 0.000 0.997 130 T CA -0.531 61.634 62.100 0.108 0.000 0.982 130 T CB 0.623 69.519 68.868 0.046 0.000 1.027 130 T HN 0.442 nan 8.240 nan 0.000 0.529 131 L N 1.151 122.485 121.223 0.185 0.000 2.017 131 L HA -0.117 4.216 4.340 -0.012 0.000 0.208 131 L C 2.847 179.770 176.870 0.089 0.000 1.073 131 L CA 1.766 56.721 54.840 0.192 0.000 0.745 131 L CB -1.180 40.977 42.059 0.164 0.000 0.894 131 L HN 0.786 nan 8.230 nan 0.000 0.432 132 Q N -0.324 119.513 119.800 0.062 0.000 2.096 132 Q HA -0.261 4.072 4.340 -0.012 0.000 0.204 132 Q C 2.030 178.038 176.000 0.014 0.000 0.982 132 Q CA 2.142 57.964 55.803 0.032 0.000 0.850 132 Q CB -0.771 27.983 28.738 0.026 0.000 0.901 132 Q HN 0.657 nan 8.270 nan 0.000 0.422 133 E N 0.897 121.107 120.200 0.016 0.000 2.072 133 E HA -0.152 4.190 4.350 -0.012 0.000 0.191 133 E C 2.194 178.773 176.600 -0.035 0.000 0.985 133 E CA 0.997 57.395 56.400 -0.003 0.000 0.801 133 E CB -0.095 29.610 29.700 0.008 0.000 0.750 133 E HN 0.312 nan 8.360 nan 0.000 0.452 134 R N 1.325 121.790 120.500 -0.058 0.000 2.073 134 R HA -0.164 4.169 4.340 -0.012 0.000 0.234 134 R C 1.810 178.036 176.300 -0.123 0.000 1.134 134 R CA 1.675 57.675 56.100 -0.167 0.000 0.952 134 R CB -0.001 30.086 30.300 -0.355 0.000 0.850 134 R HN 0.127 nan 8.270 nan 0.000 0.433 135 E N -0.007 120.153 120.200 -0.066 0.000 2.338 135 E HA -0.095 4.247 4.350 -0.012 0.000 0.197 135 E C 1.310 177.889 176.600 -0.034 0.000 1.007 135 E CA 1.226 57.600 56.400 -0.043 0.000 0.849 135 E CB 0.183 29.878 29.700 -0.009 0.000 0.774 135 E HN 0.474 nan 8.360 nan 0.000 0.506 136 S N -0.968 114.714 115.700 -0.031 0.000 2.577 136 S HA 0.268 4.731 4.470 -0.012 0.000 0.219 136 S C 1.405 175.987 174.600 -0.031 0.000 0.962 136 S CA 0.154 58.340 58.200 -0.023 0.000 0.921 136 S CB 0.684 63.876 63.200 -0.014 0.000 0.789 136 S HN 0.295 nan 8.310 nan 0.000 0.497 137 G N 1.942 110.714 108.800 -0.047 0.000 2.143 137 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.249 137 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.249 137 G C 0.581 175.454 174.900 -0.045 0.000 0.981 137 G CA 0.168 45.237 45.100 -0.050 0.000 0.665 137 G HN 0.555 nan 8.290 nan 0.000 0.528 138 R N -0.125 120.349 120.500 -0.043 0.000 2.466 138 R HA 0.228 4.561 4.340 -0.012 0.000 0.279 138 R C 2.129 178.410 176.300 -0.032 0.000 0.976 138 R CA 0.527 56.609 56.100 -0.031 0.000 1.081 138 R CB -0.053 30.235 30.300 -0.020 0.000 1.215 138 R HN 0.325 nan 8.270 nan 0.000 0.546 139 T N 1.154 115.678 114.554 -0.051 0.000 2.635 139 T HA -0.235 4.108 4.350 -0.012 0.000 0.267 139 T C 1.982 176.670 174.700 -0.020 0.000 1.040 139 T CA 1.963 64.040 62.100 -0.038 0.000 1.156 139 T CB -0.052 68.763 68.868 -0.088 0.000 0.863 139 T HN 0.419 nan 8.240 nan 0.000 0.430 140 A N 0.599 123.399 122.820 -0.033 0.000 1.897 140 A HA 0.041 4.354 4.320 -0.012 0.000 0.215 140 A C 2.591 180.154 177.584 -0.036 0.000 1.181 140 A CA 1.030 53.047 52.037 -0.033 0.000 0.620 140 A CB -0.890 18.097 19.000 -0.022 0.000 0.821 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 V N -0.202 119.697 119.914 -0.026 0.000 2.255 141 V HA -0.271 3.842 4.120 -0.012 0.000 0.247 141 V C 2.588 178.661 176.094 -0.036 0.000 1.051 141 V CA 2.251 64.537 62.300 -0.024 0.000 1.018 141 V CB -0.911 30.904 31.823 -0.015 0.000 0.641 141 V HN 0.372 nan 8.190 nan 0.000 0.445 142 V N -0.512 119.386 119.914 -0.027 0.000 2.237 142 V HA -0.214 3.899 4.120 -0.012 0.000 0.245 142 V C 2.395 178.463 176.094 -0.044 0.000 1.046 142 V CA 2.036 64.320 62.300 -0.026 0.000 1.007 142 V CB -0.482 31.337 31.823 -0.006 0.000 0.638 142 V HN 0.385 nan 8.190 nan 0.000 0.445 143 V N -0.137 119.760 119.914 -0.028 0.000 2.343 143 V HA -0.237 3.876 4.120 -0.012 0.000 0.247 143 V C 2.260 178.254 176.094 -0.168 0.000 1.051 143 V CA 1.888 64.165 62.300 -0.038 0.000 1.036 143 V CB -0.536 31.306 31.823 0.031 0.000 0.654 143 V HN 0.443 nan 8.190 nan 0.000 0.451 144 L N -0.672 120.426 121.223 -0.208 0.000 2.217 144 L HA -0.100 4.233 4.340 -0.012 0.000 0.211 144 L C 2.553 179.204 176.870 -0.364 0.000 1.107 144 L CA 1.373 55.961 54.840 -0.419 0.000 0.783 144 L CB -0.912 40.944 42.059 -0.337 0.000 0.919 144 L HN 0.353 nan 8.230 nan 0.000 0.442 145 T N -0.536 113.909 114.554 -0.180 0.000 2.708 145 T HA -0.211 4.131 4.350 -0.012 0.000 0.266 145 T C 1.908 176.532 174.700 -0.127 0.000 1.037 145 T CA 1.344 63.377 62.100 -0.111 0.000 1.146 145 T CB -0.125 68.709 68.868 -0.056 0.000 0.865 145 T HN 0.389 nan 8.240 nan 0.000 0.435 146 Q N 0.116 119.838 119.800 -0.131 0.000 2.084 146 Q HA 0.018 4.351 4.340 -0.012 0.000 0.202 146 Q C 2.345 178.260 176.000 -0.142 0.000 0.978 146 Q CA 1.205 56.943 55.803 -0.109 0.000 0.844 146 Q CB -0.257 28.430 28.738 -0.085 0.000 0.898 146 Q HN 0.482 nan 8.270 nan 0.000 0.426 147 I N 0.189 120.605 120.570 -0.257 0.000 2.406 147 I HA -0.182 3.981 4.170 -0.012 0.000 0.249 147 I C 2.135 178.066 176.117 -0.310 0.000 1.122 147 I CA 0.678 61.795 61.300 -0.306 0.000 1.431 147 I CB -0.099 37.632 38.000 -0.448 0.000 1.087 147 I HN 0.149 nan 8.210 nan 0.000 0.424 148 A N 0.912 123.484 122.820 -0.412 0.000 1.917 148 A HA -0.264 4.049 4.320 -0.012 0.000 0.219 148 A C 2.478 180.111 177.584 0.081 0.000 1.182 148 A CA 2.001 54.038 52.037 0.001 0.000 0.633 148 A CB -1.107 17.946 19.000 0.087 0.000 0.819 148 A HN 0.552 nan 8.150 nan 0.000 0.448 149 A N -0.236 122.586 122.820 0.003 0.000 1.908 149 A HA -0.125 4.188 4.320 -0.012 0.000 0.218 149 A C 2.158 179.756 177.584 0.024 0.000 1.181 149 A CA 1.671 53.718 52.037 0.015 0.000 0.627 149 A CB -0.611 18.380 19.000 -0.014 0.000 0.818 149 A HN 0.523 nan 8.150 nan 0.000 0.445 150 I N -0.436 120.138 120.570 0.007 0.000 2.163 150 I HA -0.250 3.913 4.170 -0.012 0.000 0.240 150 I C 2.975 179.127 176.117 0.059 0.000 1.081 150 I CA 1.118 62.416 61.300 -0.004 0.000 1.353 150 I CB -0.364 37.609 38.000 -0.045 0.000 1.054 150 I HN 0.340 nan 8.210 nan 0.000 0.407 151 A N 1.399 124.346 122.820 0.213 0.000 1.972 151 A HA -0.239 4.073 4.320 -0.012 0.000 0.219 151 A C 2.284 180.053 177.584 0.308 0.000 1.169 151 A CA 1.903 54.201 52.037 0.435 0.000 0.635 151 A CB -0.660 18.831 19.000 0.819 0.000 0.810 151 A HN 0.561 nan 8.150 nan 0.000 0.446 152 K N -1.012 119.519 120.400 0.217 0.000 2.439 152 K HA -0.044 4.268 4.320 -0.012 0.000 0.197 152 K C 1.076 177.734 176.600 0.096 0.000 1.041 152 K CA 1.409 57.786 56.287 0.151 0.000 0.970 152 K CB -0.045 32.528 32.500 0.122 0.000 0.773 152 K HN 0.125 nan 8.250 nan 0.000 0.479 153 K N 0.719 121.161 120.400 0.070 0.000 2.393 153 K HA 0.297 4.610 4.320 -0.012 0.000 0.193 153 K C 0.230 176.838 176.600 0.012 0.000 1.026 153 K CA 0.155 56.458 56.287 0.026 0.000 1.064 153 K CB 0.279 32.775 32.500 -0.006 0.000 0.833 153 K HN 0.127 nan 8.250 nan 0.000 0.521 154 L N 0.326 121.573 121.223 0.040 0.000 2.304 154 L HA 0.481 4.814 4.340 -0.012 0.000 0.268 154 L C -0.257 176.689 176.870 0.126 0.000 1.010 154 L CA -1.227 53.626 54.840 0.021 0.000 0.813 154 L CB 1.648 43.639 42.059 -0.113 0.000 1.315 154 L HN -0.090 nan 8.230 nan 0.000 0.445 155 K N -1.020 119.458 120.400 0.129 0.000 2.378 155 K HA 0.439 4.752 4.320 -0.012 0.000 0.244 155 K C 0.311 177.070 176.600 0.265 0.000 1.039 155 K CA -0.955 55.431 56.287 0.165 0.000 0.863 155 K CB 1.272 33.827 32.500 0.091 0.000 1.326 155 K HN 0.079 nan 8.250 nan 0.000 0.460 156 K N 0.771 121.299 120.400 0.214 0.000 2.015 156 K HA -0.223 4.090 4.320 -0.012 0.000 0.216 156 K C 1.935 178.686 176.600 0.252 0.000 1.052 156 K CA 2.411 58.832 56.287 0.224 0.000 0.937 156 K CB -0.924 31.629 32.500 0.087 0.000 0.719 156 K HN 0.795 nan 8.250 nan 0.000 0.446 157 A N 1.853 124.758 122.820 0.142 0.000 1.958 157 A HA -0.233 4.079 4.320 -0.012 0.000 0.221 157 A C 1.702 179.346 177.584 0.100 0.000 1.178 157 A CA 2.366 54.463 52.037 0.101 0.000 0.642 157 A CB -0.631 18.404 19.000 0.057 0.000 0.816 157 A HN 0.436 nan 8.150 nan 0.000 0.453 158 D N -1.450 119.003 120.400 0.087 0.000 2.221 158 D HA -0.172 4.461 4.640 -0.012 0.000 0.204 158 D C 1.348 177.597 176.300 -0.085 0.000 0.982 158 D CA 0.974 54.949 54.000 -0.042 0.000 0.857 158 D CB -0.387 40.326 40.800 -0.144 0.000 0.934 158 D HN 0.798 nan 8.370 nan 0.000 0.475 159 W N 1.336 122.638 121.300 0.003 0.000 2.800 159 W HA 0.188 4.841 4.660 -0.011 0.000 0.249 159 W C 2.315 178.832 176.519 -0.004 0.000 1.294 159 W CA 0.458 57.807 57.345 0.007 0.000 1.402 159 W CB -0.272 29.199 29.460 0.020 0.000 1.126 159 W HN -0.076 nan 8.180 nan 0.000 0.652 160 A N 0.351 123.260 122.820 0.148 0.000 2.019 160 A HA -0.155 4.158 4.320 -0.012 0.000 0.219 160 A C 1.831 179.415 177.584 -0.001 0.000 1.164 160 A CA 1.239 53.320 52.037 0.074 0.000 0.644 160 A CB -0.299 18.730 19.000 0.048 0.000 0.805 160 A HN 0.241 nan 8.150 nan 0.000 0.449 161 K N -0.617 119.749 120.400 -0.057 0.000 2.372 161 K HA 0.295 4.608 4.320 -0.012 0.000 0.200 161 K C -0.738 175.750 176.600 -0.187 0.000 1.022 161 K CA -0.016 56.183 56.287 -0.146 0.000 1.125 161 K CB 0.808 33.224 32.500 -0.140 0.000 0.855 161 K HN 0.238 nan 8.250 nan 0.000 0.524 162 V N 1.823 121.658 119.914 -0.132 0.000 2.459 162 V HA 0.300 4.413 4.120 -0.012 0.000 0.295 162 V C -0.253 175.833 176.094 -0.012 0.000 1.029 162 V CA -0.802 61.405 62.300 -0.155 0.000 0.874 162 V CB 2.041 33.655 31.823 -0.348 0.000 0.985 162 V HN -0.182 nan 8.190 nan 0.000 0.438 163 V N 5.575 125.484 119.914 -0.009 0.000 2.735 163 V HA 0.543 4.656 4.120 -0.012 0.000 0.310 163 V C -0.663 175.474 176.094 0.072 0.000 1.061 163 V CA -0.658 61.691 62.300 0.080 0.000 0.913 163 V CB 2.222 34.122 31.823 0.129 0.000 1.005 163 V HN 0.565 nan 8.190 nan 0.000 0.428 164 I N 3.439 124.073 120.570 0.106 0.000 2.362 164 I HA 0.610 4.773 4.170 -0.012 0.000 0.289 164 I C 0.393 176.555 176.117 0.074 0.000 0.994 164 I CA -0.455 60.895 61.300 0.085 0.000 1.158 164 I CB 1.505 39.575 38.000 0.116 0.000 1.315 164 I HN 0.740 nan 8.210 nan 0.000 0.451 165 A N 6.962 129.814 122.820 0.053 0.000 2.260 165 A HA 0.361 4.673 4.320 -0.012 0.000 0.314 165 A C -1.007 176.588 177.584 0.018 0.000 1.257 165 A CA -0.436 51.628 52.037 0.046 0.000 0.871 165 A CB 0.198 19.217 19.000 0.031 0.000 1.166 165 A HN 0.563 nan 8.150 nan 0.000 0.522 166 Y N 2.653 122.896 120.300 -0.094 0.000 2.595 166 Y HA 0.297 4.840 4.550 -0.012 0.000 0.347 166 Y C 0.146 175.979 175.900 -0.112 0.000 1.025 166 Y CA -0.346 57.695 58.100 -0.097 0.000 1.295 166 Y CB 0.266 38.637 38.460 -0.150 0.000 1.147 166 Y HN 0.702 nan 8.280 nan 0.000 0.515 167 E N 4.869 124.703 120.200 -0.609 0.000 2.166 167 E HA 0.303 4.646 4.350 -0.012 0.000 0.279 167 E C -0.359 175.707 176.600 -0.889 0.000 1.095 167 E CA -0.293 55.713 56.400 -0.657 0.000 0.888 167 E CB 0.674 30.076 29.700 -0.496 0.000 1.041 167 E HN 0.758 nan 8.360 nan 0.000 0.414 168 A N 4.447 126.741 122.820 -0.877 0.000 3.091 168 A HA 0.106 4.419 4.320 -0.012 0.000 0.264 168 A C 1.319 178.484 177.584 -0.700 0.000 1.673 168 A CA -0.317 51.288 52.037 -0.718 0.000 1.362 168 A CB -0.348 18.338 19.000 -0.522 0.000 1.137 168 A HN 0.537 nan 8.150 nan 0.000 0.617 169 V N 1.751 121.433 119.914 -0.387 0.000 2.380 169 V HA -0.289 3.823 4.120 -0.012 0.000 0.251 169 V C 2.463 178.453 176.094 -0.172 0.000 1.063 169 V CA 2.303 64.459 62.300 -0.240 0.000 1.055 169 V CB -1.079 30.666 31.823 -0.131 0.000 0.657 169 V HN 1.089 nan 8.190 nan 0.000 0.455 170 W N 1.060 122.331 121.300 -0.048 0.000 2.387 170 W HA -0.047 4.605 4.660 -0.012 0.000 0.272 170 W C 1.734 178.267 176.519 0.024 0.000 1.224 170 W CA 1.091 58.436 57.345 0.001 0.000 1.210 170 W CB -0.842 28.635 29.460 0.029 0.000 1.125 170 W HN 0.343 nan 8.180 nan 0.000 0.572 171 A N 0.603 122.973 122.820 -0.751 0.000 2.387 171 A HA 0.348 4.661 4.320 -0.012 0.000 0.234 171 A C 0.537 177.922 177.584 -0.332 0.000 1.253 171 A CA -0.267 51.337 52.037 -0.721 0.000 0.894 171 A CB -0.453 17.750 19.000 -1.329 0.000 0.963 171 A HN 0.205 nan 8.150 nan 0.000 0.508 172 I N 0.482 120.914 120.570 -0.231 0.000 2.347 172 I HA 0.400 4.563 4.170 -0.012 0.000 0.283 172 I C 1.179 177.261 176.117 -0.059 0.000 1.058 172 I CA 0.117 61.337 61.300 -0.133 0.000 1.202 172 I CB 0.754 38.674 38.000 -0.134 0.000 1.386 172 I HN 0.359 nan 8.210 nan 0.000 0.475 173 G N 4.032 112.810 108.800 -0.035 0.000 2.147 173 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.244 173 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.244 173 G C 0.644 175.549 174.900 0.010 0.000 1.005 173 G CA 0.654 45.750 45.100 -0.007 0.000 0.713 173 G HN 0.668 nan 8.290 nan 0.000 0.515 174 T N -3.418 111.146 114.554 0.016 0.000 3.054 174 T HA 0.495 4.838 4.350 -0.012 0.000 0.255 174 T C 2.263 176.998 174.700 0.059 0.000 1.035 174 T CA 1.539 63.667 62.100 0.046 0.000 0.941 174 T CB 0.777 69.694 68.868 0.082 0.000 1.026 174 T HN 2.104 nan 8.240 nan 0.000 0.533 175 G N 1.893 110.722 108.800 0.048 0.000 2.284 175 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.230 175 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.230 175 G C 0.034 174.981 174.900 0.077 0.000 1.021 175 G CA -0.215 44.919 45.100 0.056 0.000 0.619 175 G HN 0.565 nan 8.290 nan 0.000 0.510 176 K N 1.469 121.935 120.400 0.109 0.000 2.264 176 K HA 0.555 4.868 4.320 -0.012 0.000 0.277 176 K C 0.296 176.962 176.600 0.110 0.000 1.067 176 K CA -0.137 56.256 56.287 0.177 0.000 0.900 176 K CB 2.156 34.864 32.500 0.347 0.000 1.124 176 K HN 0.900 nan 8.250 nan 0.000 0.469 177 V N 0.108 120.081 119.914 0.099 0.000 2.439 177 V HA 0.642 4.755 4.120 -0.012 0.000 0.282 177 V C 0.090 176.242 176.094 0.097 0.000 1.039 177 V CA -0.810 61.518 62.300 0.046 0.000 0.913 177 V CB 1.166 33.011 31.823 0.036 0.000 0.983 177 V HN 0.713 nan 8.190 nan 0.000 0.460 178 A N 4.801 127.639 122.820 0.030 0.000 2.366 178 A HA 0.655 4.968 4.320 -0.012 0.000 0.272 178 A C 0.757 178.408 177.584 0.112 0.000 1.135 178 A CA 0.228 52.349 52.037 0.141 0.000 0.804 178 A CB 0.086 19.094 19.000 0.014 0.000 1.064 178 A HN 1.501 nan 8.150 nan 0.000 0.499 179 T N 1.010 115.656 114.554 0.154 0.000 2.882 179 T HA 0.404 4.747 4.350 -0.012 0.000 0.287 179 T C -1.863 172.843 174.700 0.011 0.000 1.014 179 T CA -1.435 60.705 62.100 0.067 0.000 1.049 179 T CB 0.786 69.697 68.868 0.072 0.000 1.001 179 T HN 0.322 nan 8.240 nan 0.000 0.525 180 P HA -0.187 nan 4.420 nan 0.000 0.217 180 P C 1.691 178.954 177.300 -0.062 0.000 1.151 180 P CA 1.201 64.249 63.100 -0.086 0.000 0.849 180 P CB 0.077 31.738 31.700 -0.065 0.000 0.787 181 Q N -0.416 119.375 119.800 -0.016 0.000 2.020 181 Q HA -0.240 4.093 4.340 -0.012 0.000 0.202 181 Q C 2.314 178.331 176.000 0.028 0.000 0.982 181 Q CA 1.635 57.437 55.803 -0.002 0.000 0.838 181 Q CB -0.377 28.367 28.738 0.009 0.000 0.899 181 Q HN 0.267 nan 8.270 nan 0.000 0.423 182 Q N -0.187 119.664 119.800 0.084 0.000 2.061 182 Q HA -0.213 4.120 4.340 -0.012 0.000 0.204 182 Q C 2.108 178.231 176.000 0.205 0.000 0.984 182 Q CA 1.538 57.440 55.803 0.164 0.000 0.846 182 Q CB -0.295 28.635 28.738 0.321 0.000 0.902 182 Q HN 0.497 nan 8.270 nan 0.000 0.421 183 A N 0.928 123.840 122.820 0.154 0.000 1.873 183 A HA -0.325 3.987 4.320 -0.012 0.000 0.218 183 A C 2.080 179.681 177.584 0.029 0.000 1.193 183 A CA 1.963 54.060 52.037 0.100 0.000 0.629 183 A CB -0.793 18.015 19.000 -0.320 0.000 0.826 183 A HN 0.341 nan 8.150 nan 0.000 0.447 184 Q N 0.000 119.758 119.800 -0.070 0.000 2.096 184 Q HA -0.216 4.117 4.340 -0.012 0.000 0.204 184 Q C 1.880 177.883 176.000 0.005 0.000 0.982 184 Q CA 2.472 58.233 55.803 -0.070 0.000 0.850 184 Q CB -0.435 28.256 28.738 -0.078 0.000 0.901 184 Q HN 0.759 nan 8.270 nan 0.000 0.422 185 E N -1.073 119.134 120.200 0.012 0.000 2.110 185 E HA -0.151 4.192 4.350 -0.012 0.000 0.193 185 E C 1.668 178.255 176.600 -0.022 0.000 0.988 185 E CA 1.118 57.518 56.400 -0.000 0.000 0.804 185 E CB -0.265 29.434 29.700 -0.001 0.000 0.745 185 E HN 0.478 nan 8.360 nan 0.000 0.458 186 A N 0.291 123.090 122.820 -0.035 0.000 1.872 186 A HA -0.156 4.156 4.320 -0.012 0.000 0.214 186 A C 1.937 179.394 177.584 -0.212 0.000 1.187 186 A CA 1.414 53.307 52.037 -0.240 0.000 0.614 186 A CB -0.825 17.811 19.000 -0.608 0.000 0.826 186 A HN 0.385 nan 8.150 nan 0.000 0.442 187 H N -0.499 118.451 119.070 -0.200 0.000 2.352 187 H HA -0.115 4.434 4.556 -0.012 0.000 0.299 187 H C 2.542 177.836 175.328 -0.056 0.000 1.097 187 H CA 1.222 57.215 56.048 -0.090 0.000 1.311 187 H CB -0.081 29.668 29.762 -0.023 0.000 1.377 187 H HN 0.551 nan 8.280 nan 0.000 0.504 188 A N 1.120 123.983 122.820 0.072 0.000 1.933 188 A HA -0.148 4.165 4.320 -0.012 0.000 0.218 188 A C 2.453 180.049 177.584 0.019 0.000 1.175 188 A CA 1.156 53.212 52.037 0.031 0.000 0.628 188 A CB -0.678 18.328 19.000 0.010 0.000 0.814 188 A HN 0.282 nan 8.150 nan 0.000 0.444 189 L N -0.269 120.950 121.223 -0.006 0.000 2.017 189 L HA -0.090 4.242 4.340 -0.012 0.000 0.208 189 L C 2.265 179.161 176.870 0.044 0.000 1.073 189 L CA 1.715 56.557 54.840 0.004 0.000 0.745 189 L CB -0.281 41.754 42.059 -0.040 0.000 0.894 189 L HN 0.431 nan 8.230 nan 0.000 0.432 190 I N -1.053 119.516 120.570 -0.002 0.000 2.252 190 I HA -0.264 3.899 4.170 -0.012 0.000 0.245 190 I C 2.684 178.878 176.117 0.128 0.000 1.102 190 I CA 1.122 62.447 61.300 0.041 0.000 1.385 190 I CB -0.305 37.669 38.000 -0.044 0.000 1.064 190 I HN 0.223 nan 8.210 nan 0.000 0.414 191 R N 0.308 120.853 120.500 0.075 0.000 2.092 191 R HA -0.106 4.227 4.340 -0.012 0.000 0.231 191 R C 2.462 178.790 176.300 0.047 0.000 1.119 191 R CA 1.393 57.531 56.100 0.063 0.000 0.970 191 R CB 0.011 30.334 30.300 0.040 0.000 0.864 191 R HN 0.229 nan 8.270 nan 0.000 0.440 192 S N -0.047 115.686 115.700 0.055 0.000 2.356 192 S HA -0.184 4.279 4.470 -0.012 0.000 0.223 192 S C 1.176 175.793 174.600 0.028 0.000 1.032 192 S CA 1.276 59.491 58.200 0.026 0.000 1.005 192 S CB -0.420 62.797 63.200 0.029 0.000 0.867 192 S HN 0.505 nan 8.310 nan 0.000 0.449 193 W N 2.423 123.689 121.300 -0.056 0.000 2.302 193 W HA -0.257 4.395 4.660 -0.012 0.000 0.320 193 W C 2.054 178.518 176.519 -0.092 0.000 1.241 193 W CA 1.719 59.030 57.345 -0.057 0.000 1.264 193 W CB -0.799 28.639 29.460 -0.037 0.000 1.154 193 W HN 0.021 nan 8.180 nan 0.000 0.483 194 V N 0.001 119.988 119.914 0.120 0.000 2.332 194 V HA -0.347 3.766 4.120 -0.012 0.000 0.248 194 V C 2.500 178.395 176.094 -0.332 0.000 1.055 194 V CA 2.217 64.421 62.300 -0.162 0.000 1.038 194 V CB -1.491 30.290 31.823 -0.071 0.000 0.651 194 V HN 0.382 nan 8.190 nan 0.000 0.450 195 S N -0.213 115.363 115.700 -0.206 0.000 2.359 195 S HA -0.210 4.253 4.470 -0.012 0.000 0.224 195 S C 2.157 176.604 174.600 -0.256 0.000 1.035 195 S CA 2.229 60.309 58.200 -0.200 0.000 1.018 195 S CB -0.285 62.842 63.200 -0.122 0.000 0.876 195 S HN 0.633 nan 8.310 nan 0.000 0.448 196 S N 0.630 116.152 115.700 -0.297 0.000 2.428 196 S HA 0.131 4.593 4.470 -0.012 0.000 0.230 196 S C 1.828 176.182 174.600 -0.409 0.000 1.014 196 S CA 0.565 58.583 58.200 -0.304 0.000 0.957 196 S CB -0.052 62.984 63.200 -0.274 0.000 0.784 196 S HN 0.472 nan 8.310 nan 0.000 0.499 197 K N 0.101 120.114 120.400 -0.645 0.000 2.350 197 K HA 0.277 4.590 4.320 -0.012 0.000 0.196 197 K C 1.268 177.548 176.600 -0.533 0.000 1.084 197 K CA 0.417 56.265 56.287 -0.731 0.000 0.967 197 K CB 0.207 31.811 32.500 -1.495 0.000 0.950 197 K HN 0.303 nan 8.250 nan 0.000 0.512 198 I N -0.359 119.883 120.570 -0.547 0.000 3.445 198 I HA 0.191 4.354 4.170 -0.012 0.000 0.288 198 I C 0.917 176.827 176.117 -0.346 0.000 1.198 198 I CA 0.441 61.462 61.300 -0.464 0.000 1.417 198 I CB -0.240 37.294 38.000 -0.777 0.000 1.205 198 I HN 0.115 nan 8.210 nan 0.000 0.448 199 G N 0.411 109.017 108.800 -0.322 0.000 2.348 199 G HA2 0.232 4.185 3.960 -0.012 0.000 0.606 199 G HA3 0.232 4.185 3.960 -0.012 0.000 0.606 199 G C 0.399 175.184 174.900 -0.192 0.000 1.466 199 G CA -0.237 44.730 45.100 -0.220 0.000 0.950 199 G HN 0.197 nan 8.290 nan 0.000 0.657 200 A N 0.310 123.047 122.820 -0.138 0.000 2.019 200 A HA 0.038 4.351 4.320 -0.012 0.000 0.219 200 A C 2.108 179.642 177.584 -0.084 0.000 1.164 200 A CA 2.555 54.530 52.037 -0.104 0.000 0.644 200 A CB -0.417 18.536 19.000 -0.079 0.000 0.805 200 A HN 1.099 nan 8.150 nan 0.000 0.449 201 D N -0.096 120.255 120.400 -0.082 0.000 2.137 201 D HA -0.090 4.543 4.640 -0.012 0.000 0.202 201 D C 1.777 178.042 176.300 -0.058 0.000 0.970 201 D CA 1.407 55.372 54.000 -0.057 0.000 0.837 201 D CB -1.021 39.752 40.800 -0.044 0.000 0.981 201 D HN 0.228 nan 8.370 nan 0.000 0.475 202 V N 1.602 121.454 119.914 -0.103 0.000 2.343 202 V HA -0.192 3.920 4.120 -0.012 0.000 0.247 202 V C 2.892 178.923 176.094 -0.105 0.000 1.051 202 V CA 1.866 64.094 62.300 -0.120 0.000 1.036 202 V CB -0.968 30.677 31.823 -0.296 0.000 0.654 202 V HN 0.372 nan 8.190 nan 0.000 0.451 203 A N 0.564 123.304 122.820 -0.134 0.000 1.902 203 A HA -0.094 4.219 4.320 -0.012 0.000 0.217 203 A C 2.410 179.978 177.584 -0.026 0.000 1.181 203 A CA 1.918 53.903 52.037 -0.087 0.000 0.623 203 A CB -1.175 17.768 19.000 -0.096 0.000 0.818 203 A HN 0.535 nan 8.150 nan 0.000 0.443 204 G N -0.726 108.058 108.800 -0.027 0.000 2.422 204 G HA2 -0.130 3.822 3.960 -0.012 0.000 0.218 204 G HA3 -0.130 3.822 3.960 -0.012 0.000 0.218 204 G C 1.286 176.196 174.900 0.017 0.000 1.140 204 G CA 0.869 45.966 45.100 -0.005 0.000 0.775 204 G HN 0.510 nan 8.290 nan 0.000 0.545 205 E N -0.442 119.773 120.200 0.026 0.000 2.442 205 E HA 0.084 4.427 4.350 -0.012 0.000 0.195 205 E C 0.672 177.322 176.600 0.083 0.000 1.030 205 E CA -0.386 56.045 56.400 0.053 0.000 0.869 205 E CB 0.095 29.829 29.700 0.057 0.000 0.857 205 E HN 0.369 nan 8.360 nan 0.000 0.505 206 L N 1.893 123.170 121.223 0.090 0.000 2.367 206 L HA 0.163 4.496 4.340 -0.012 0.000 0.275 206 L C -0.220 176.725 176.870 0.125 0.000 1.129 206 L CA -0.198 54.725 54.840 0.138 0.000 0.839 206 L CB 0.537 42.689 42.059 0.155 0.000 1.133 206 L HN -0.315 nan 8.230 nan 0.000 0.453 207 R N 5.431 126.016 120.500 0.140 0.000 2.234 207 R HA 0.523 4.855 4.340 -0.012 0.000 0.324 207 R C -0.855 175.529 176.300 0.140 0.000 1.054 207 R CA 0.114 56.295 56.100 0.136 0.000 0.912 207 R CB 0.412 30.801 30.300 0.148 0.000 1.030 207 R HN 0.642 nan 8.270 nan 0.000 0.455 208 I N 5.148 125.801 120.570 0.138 0.000 2.354 208 I HA 0.268 4.431 4.170 -0.012 0.000 0.286 208 I C -0.417 175.823 176.117 0.205 0.000 1.007 208 I CA -0.508 60.864 61.300 0.119 0.000 1.167 208 I CB 0.974 39.005 38.000 0.052 0.000 1.320 208 I HN 0.281 nan 8.210 nan 0.000 0.458 209 L N 5.943 127.275 121.223 0.182 0.000 2.307 209 L HA 0.352 4.684 4.340 -0.012 0.000 0.282 209 L C -0.524 176.581 176.870 0.391 0.000 1.051 209 L CA -0.849 54.135 54.840 0.240 0.000 0.804 209 L CB 0.837 43.000 42.059 0.172 0.000 1.197 209 L HN 0.460 nan 8.230 nan 0.000 0.431 210 Y N 1.563 122.090 120.300 0.378 0.000 2.393 210 Y HA 0.388 4.931 4.550 -0.011 0.000 0.338 210 Y C 0.789 176.915 175.900 0.375 0.000 1.029 210 Y CA -0.518 57.876 58.100 0.491 0.000 1.239 210 Y CB 1.301 40.034 38.460 0.455 0.000 1.170 210 Y HN 0.594 nan 8.280 nan 0.000 0.515 211 G N 4.292 112.796 108.800 -0.493 0.000 4.100 211 G HA2 0.312 4.265 3.960 -0.012 0.000 0.294 211 G HA3 0.312 4.265 3.960 -0.012 0.000 0.294 211 G C 0.509 175.033 174.900 -0.627 0.000 1.040 211 G CA 0.070 44.937 45.100 -0.389 0.000 0.829 211 G HN 1.052 nan 8.290 nan 0.000 0.505 212 G N 0.355 108.427 108.800 -1.214 0.000 2.447 212 G HA2 0.314 4.266 3.960 -0.012 0.000 0.269 212 G HA3 0.314 4.266 3.960 -0.012 0.000 0.269 212 G C 0.330 175.045 174.900 -0.309 0.000 1.455 212 G CA -0.044 44.617 45.100 -0.731 0.000 1.061 212 G HN 0.288 nan 8.290 nan 0.000 0.545 213 S N -0.904 114.730 115.700 -0.112 0.000 2.443 213 S HA 0.368 4.831 4.470 -0.012 0.000 0.284 213 S C -0.146 174.498 174.600 0.075 0.000 1.206 213 S CA -0.543 57.645 58.200 -0.020 0.000 1.074 213 S CB -0.304 62.878 63.200 -0.029 0.000 0.963 213 S HN 0.415 nan 8.310 nan 0.000 0.501 214 V N 6.672 126.602 119.914 0.026 0.000 2.448 214 V HA 0.546 4.659 4.120 -0.012 0.000 0.295 214 V C -0.165 175.886 176.094 -0.072 0.000 1.025 214 V CA -0.992 61.274 62.300 -0.057 0.000 0.859 214 V CB 1.569 33.276 31.823 -0.194 0.000 0.988 214 V HN 0.981 nan 8.190 nan 0.000 0.431 215 N N 2.570 121.210 118.700 -0.100 0.000 2.761 215 N HA 0.549 5.282 4.740 -0.012 0.000 0.283 215 N C 1.064 176.513 175.510 -0.101 0.000 1.377 215 N CA -0.191 52.822 53.050 -0.062 0.000 0.791 215 N CB 1.087 39.561 38.487 -0.021 0.000 1.540 215 N HN 0.436 nan 8.380 nan 0.000 0.539 216 G N -0.371 108.398 108.800 -0.052 0.000 2.469 216 G HA2 -0.279 3.673 3.960 -0.012 0.000 0.220 216 G HA3 -0.279 3.673 3.960 -0.012 0.000 0.220 216 G C 0.953 175.824 174.900 -0.048 0.000 1.136 216 G CA 0.878 45.948 45.100 -0.050 0.000 0.759 216 G HN 0.586 nan 8.290 nan 0.000 0.562 217 K N 0.756 121.134 120.400 -0.036 0.000 2.076 217 K HA -0.044 4.269 4.320 -0.012 0.000 0.204 217 K C 2.160 178.741 176.600 -0.030 0.000 1.051 217 K CA 1.213 57.485 56.287 -0.025 0.000 0.949 217 K CB -0.075 32.416 32.500 -0.014 0.000 0.726 217 K HN 0.434 nan 8.250 nan 0.000 0.443 218 N N 0.585 119.258 118.700 -0.046 0.000 2.373 218 N HA 0.042 4.775 4.740 -0.012 0.000 0.181 218 N C 1.392 176.874 175.510 -0.046 0.000 1.082 218 N CA 0.748 53.776 53.050 -0.038 0.000 0.885 218 N CB 0.065 38.534 38.487 -0.030 0.000 0.977 218 N HN 0.040 nan 8.380 nan 0.000 0.462 219 A N 1.428 124.183 122.820 -0.108 0.000 1.877 219 A HA -0.100 4.213 4.320 -0.012 0.000 0.216 219 A C 2.333 180.016 177.584 0.165 0.000 1.186 219 A CA 1.564 53.506 52.037 -0.158 0.000 0.620 219 A CB -0.596 18.174 19.000 -0.383 0.000 0.822 219 A HN 0.289 nan 8.150 nan 0.000 0.443 220 R N 0.490 121.048 120.500 0.097 0.000 2.073 220 R HA -0.117 4.216 4.340 -0.012 0.000 0.234 220 R C 2.226 178.617 176.300 0.153 0.000 1.134 220 R CA 2.782 58.967 56.100 0.143 0.000 0.952 220 R CB -1.484 28.852 30.300 0.059 0.000 0.850 220 R HN 0.584 nan 8.270 nan 0.000 0.433 221 T N -1.293 113.310 114.554 0.081 0.000 2.995 221 T HA -0.006 4.336 4.350 -0.012 0.000 0.269 221 T C 2.031 176.749 174.700 0.029 0.000 1.091 221 T CA 1.076 63.201 62.100 0.041 0.000 1.128 221 T CB -0.264 68.611 68.868 0.012 0.000 0.891 221 T HN 0.179 nan 8.240 nan 0.000 0.492 222 L N -0.792 120.478 121.223 0.077 0.000 2.027 222 L HA 0.033 4.366 4.340 -0.012 0.000 0.206 222 L C 2.591 179.499 176.870 0.063 0.000 1.074 222 L CA 1.551 56.422 54.840 0.052 0.000 0.745 222 L CB -0.621 41.536 42.059 0.163 0.000 0.898 222 L HN 0.190 nan 8.230 nan 0.000 0.433 223 Y N 0.873 121.252 120.300 0.131 0.000 2.224 223 Y HA -0.260 4.283 4.550 -0.012 0.000 0.289 223 Y C 2.607 178.470 175.900 -0.061 0.000 1.146 223 Y CA 1.478 59.573 58.100 -0.009 0.000 1.182 223 Y CB -0.223 38.287 38.460 0.084 0.000 0.983 223 Y HN 0.196 nan 8.280 nan 0.000 0.524 224 Q N -0.007 119.742 119.800 -0.085 0.000 2.364 224 Q HA -0.145 4.187 4.340 -0.012 0.000 0.209 224 Q C 0.398 176.268 176.000 -0.216 0.000 0.977 224 Q CA 0.402 56.120 55.803 -0.141 0.000 0.885 224 Q CB -0.044 28.682 28.738 -0.021 0.000 0.941 224 Q HN 0.437 nan 8.270 nan 0.000 0.464 225 Q N 0.355 120.018 119.800 -0.228 0.000 2.395 225 Q HA -0.021 4.312 4.340 -0.012 0.000 0.271 225 Q C 0.997 176.854 176.000 -0.240 0.000 1.026 225 Q CA 0.532 56.211 55.803 -0.207 0.000 0.900 225 Q CB 0.518 29.134 28.738 -0.204 0.000 1.266 225 Q HN 0.262 nan 8.270 nan 0.000 0.430 226 R N 1.253 121.657 120.500 -0.160 0.000 2.103 226 R HA -0.152 4.180 4.340 -0.012 0.000 0.242 226 R C 0.666 176.886 176.300 -0.133 0.000 1.142 226 R CA 1.633 57.654 56.100 -0.131 0.000 0.960 226 R CB 0.136 30.389 30.300 -0.078 0.000 0.858 226 R HN 0.573 nan 8.270 nan 0.000 0.439 227 D N -0.073 120.261 120.400 -0.110 0.000 2.368 227 D HA 0.079 4.712 4.640 -0.012 0.000 0.218 227 D C -0.559 175.748 176.300 0.011 0.000 1.112 227 D CA 0.169 54.154 54.000 -0.024 0.000 0.834 227 D CB 0.789 41.623 40.800 0.057 0.000 0.953 227 D HN -0.045 nan 8.370 nan 0.000 0.505 228 V N 1.765 121.552 119.914 -0.213 0.000 2.364 228 V HA 0.127 4.240 4.120 -0.012 0.000 0.272 228 V C 0.637 176.584 176.094 -0.245 0.000 1.036 228 V CA -0.318 61.815 62.300 -0.279 0.000 0.880 228 V CB 1.042 32.574 31.823 -0.486 0.000 0.991 228 V HN 0.014 nan 8.190 nan 0.000 0.460 229 N N 3.733 122.424 118.700 -0.015 0.000 2.251 229 N HA 0.496 5.228 4.740 -0.012 0.000 0.217 229 N C 0.611 176.196 175.510 0.126 0.000 1.124 229 N CA 0.392 53.478 53.050 0.060 0.000 0.843 229 N CB 0.912 39.458 38.487 0.097 0.000 1.024 229 N HN 0.921 nan 8.380 nan 0.000 0.501 230 G N 0.125 108.867 108.800 -0.097 0.000 2.250 230 G HA2 0.042 3.994 3.960 -0.012 0.000 0.252 230 G HA3 0.042 3.994 3.960 -0.012 0.000 0.252 230 G C -1.857 172.645 174.900 -0.662 0.000 1.325 230 G CA -0.990 43.866 45.100 -0.405 0.000 1.091 230 G HN 0.037 nan 8.290 nan 0.000 0.476 231 F N -0.846 119.210 119.950 0.177 0.000 2.619 231 F HA 0.729 5.249 4.527 -0.013 0.000 0.308 231 F C -0.418 175.464 175.800 0.137 0.000 1.097 231 F CA -0.762 57.347 58.000 0.181 0.000 0.953 231 F CB 2.194 41.285 39.000 0.151 0.000 1.287 231 F HN 0.498 nan 8.300 nan 0.000 0.446 232 L N 3.482 124.899 121.223 0.323 0.000 2.295 232 L HA 0.735 5.068 4.340 -0.012 0.000 0.281 232 L C -1.238 175.746 176.870 0.189 0.000 1.018 232 L CA -0.517 54.447 54.840 0.207 0.000 0.841 232 L CB 0.997 43.133 42.059 0.128 0.000 1.218 232 L HN 0.384 nan 8.230 nan 0.000 0.424 233 V N 5.621 125.665 119.914 0.217 0.000 2.427 233 V HA 0.667 4.780 4.120 -0.012 0.000 0.286 233 V C 0.875 177.050 176.094 0.136 0.000 1.034 233 V CA 0.149 62.566 62.300 0.195 0.000 0.893 233 V CB 1.014 33.045 31.823 0.347 0.000 0.982 233 V HN 0.872 nan 8.190 nan 0.000 0.452 234 G N 3.064 111.926 108.800 0.104 0.000 3.199 234 G HA2 0.282 4.234 3.960 -0.012 0.000 0.184 234 G HA3 0.282 4.234 3.960 -0.012 0.000 0.184 234 G C 1.374 176.334 174.900 0.099 0.000 1.974 234 G CA 0.538 45.693 45.100 0.092 0.000 0.885 234 G HN 0.895 nan 8.290 nan 0.000 0.575 235 G N 0.676 109.519 108.800 0.072 0.000 2.442 235 G HA2 0.057 4.010 3.960 -0.012 0.000 0.219 235 G HA3 0.057 4.010 3.960 -0.012 0.000 0.219 235 G C 1.982 176.929 174.900 0.077 0.000 1.141 235 G CA 1.731 46.868 45.100 0.061 0.000 0.763 235 G HN 0.816 nan 8.290 nan 0.000 0.554 236 A N 1.227 124.104 122.820 0.096 0.000 2.076 236 A HA -0.020 4.292 4.320 -0.012 0.000 0.220 236 A C 2.607 180.325 177.584 0.224 0.000 1.160 236 A CA 2.274 54.391 52.037 0.133 0.000 0.653 236 A CB -0.559 18.513 19.000 0.119 0.000 0.801 236 A HN 0.765 nan 8.150 nan 0.000 0.455 237 S N -1.355 114.473 115.700 0.213 0.000 2.561 237 S HA 0.084 4.546 4.470 -0.012 0.000 0.225 237 S C 1.139 175.888 174.600 0.249 0.000 0.977 237 S CA 0.620 58.894 58.200 0.123 0.000 0.926 237 S CB -0.118 63.000 63.200 -0.137 0.000 0.769 237 S HN 0.203 nan 8.310 nan 0.000 0.533 238 L N 0.849 122.154 121.223 0.137 0.000 2.607 238 L HA 0.498 4.830 4.340 -0.012 0.000 0.228 238 L C 0.261 177.109 176.870 -0.036 0.000 1.123 238 L CA 0.563 55.358 54.840 -0.075 0.000 0.890 238 L CB -0.807 41.159 42.059 -0.155 0.000 1.103 238 L HN 0.289 nan 8.230 nan 0.000 0.468 239 K N -1.068 119.397 120.400 0.109 0.000 2.395 239 K HA 0.392 4.705 4.320 -0.012 0.000 0.247 239 K C -1.778 174.956 176.600 0.222 0.000 0.973 239 K CA -1.789 54.560 56.287 0.104 0.000 0.828 239 K CB 1.410 33.963 32.500 0.089 0.000 1.272 239 K HN -0.397 nan 8.250 nan 0.000 0.439 240 P HA -0.272 nan 4.420 nan 0.000 0.217 240 P C 0.696 178.127 177.300 0.219 0.000 1.148 240 P CA 1.352 64.571 63.100 0.198 0.000 0.828 240 P CB 0.136 31.899 31.700 0.104 0.000 0.783 241 E N -1.360 118.944 120.200 0.172 0.000 2.409 241 E HA -0.191 4.152 4.350 -0.012 0.000 0.198 241 E C 1.647 178.332 176.600 0.141 0.000 1.024 241 E CA 0.354 56.826 56.400 0.120 0.000 0.861 241 E CB -1.183 28.562 29.700 0.075 0.000 0.788 241 E HN 0.183 nan 8.360 nan 0.000 0.521 242 F N 1.971 121.985 119.950 0.106 0.000 2.236 242 F HA -0.195 4.326 4.527 -0.011 0.000 0.302 242 F C 1.881 177.674 175.800 -0.011 0.000 1.073 242 F CA 1.079 59.117 58.000 0.065 0.000 1.336 242 F CB 0.029 39.127 39.000 0.164 0.000 1.040 242 F HN -0.122 nan 8.300 nan 0.000 0.507 243 V N 0.073 120.024 119.914 0.062 0.000 2.358 243 V HA -0.282 3.831 4.120 -0.012 0.000 0.246 243 V C 2.056 178.086 176.094 -0.106 0.000 1.047 243 V CA 2.190 64.473 62.300 -0.028 0.000 1.035 243 V CB -0.625 31.260 31.823 0.105 0.000 0.658 243 V HN 0.263 nan 8.190 nan 0.000 0.452 244 D N -0.040 120.320 120.400 -0.067 0.000 2.178 244 D HA -0.067 4.566 4.640 -0.012 0.000 0.202 244 D C 2.099 178.315 176.300 -0.140 0.000 0.974 244 D CA 1.116 55.071 54.000 -0.074 0.000 0.841 244 D CB -0.042 40.737 40.800 -0.034 0.000 0.953 244 D HN 0.405 nan 8.370 nan 0.000 0.478 245 I N 0.865 121.298 120.570 -0.228 0.000 2.179 245 I HA -0.245 3.917 4.170 -0.012 0.000 0.242 245 I C 2.413 178.343 176.117 -0.312 0.000 1.088 245 I CA 0.836 61.943 61.300 -0.321 0.000 1.357 245 I CB -0.187 37.546 38.000 -0.445 0.000 1.051 245 I HN -0.069 nan 8.210 nan 0.000 0.409 246 I N 0.699 120.998 120.570 -0.451 0.000 2.179 246 I HA -0.294 3.868 4.170 -0.012 0.000 0.242 246 I C 2.505 178.545 176.117 -0.129 0.000 1.088 246 I CA 1.543 62.637 61.300 -0.344 0.000 1.357 246 I CB -0.405 37.347 38.000 -0.412 0.000 1.051 246 I HN 0.113 nan 8.210 nan 0.000 0.409 247 K N 0.926 121.269 120.400 -0.094 0.000 2.113 247 K HA -0.175 4.138 4.320 -0.012 0.000 0.208 247 K C 2.099 178.637 176.600 -0.104 0.000 1.047 247 K CA 1.542 57.812 56.287 -0.028 0.000 0.928 247 K CB -0.354 32.128 32.500 -0.030 0.000 0.716 247 K HN 0.341 nan 8.250 nan 0.000 0.446 248 A N 1.176 123.930 122.820 -0.111 0.000 2.234 248 A HA -0.122 4.190 4.320 -0.012 0.000 0.216 248 A C 1.896 179.321 177.584 -0.266 0.000 1.167 248 A CA 1.803 53.781 52.037 -0.099 0.000 0.698 248 A CB -0.816 18.175 19.000 -0.015 0.000 0.779 248 A HN 0.482 nan 8.150 nan 0.000 0.475 249 T N -1.561 112.736 114.554 -0.429 0.000 3.144 249 T HA 0.181 4.524 4.350 -0.012 0.000 0.249 249 T C 0.798 175.027 174.700 -0.785 0.000 1.089 249 T CA 0.102 61.604 62.100 -0.997 0.000 0.989 249 T CB -0.460 68.067 68.868 -0.567 0.000 0.992 249 T HN 0.751 nan 8.240 nan 0.000 0.540 250 Q N 0.000 119.338 119.800 -0.771 0.000 2.315 250 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 250 Q CA 0.000 55.250 55.803 -0.921 0.000 1.022 250 Q CB 0.000 28.330 28.738 -0.680 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481