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 1ml1_1_I DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA 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 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 2.907 123.316 120.400 0.014 0.000 2.144 3 K HA 0.669 4.989 4.320 -0.000 0.000 0.270 3 K C -2.675 173.954 176.600 0.048 0.000 1.005 3 K CA -1.861 54.438 56.287 0.020 0.000 0.932 3 K CB 0.573 33.080 32.500 0.011 0.000 1.021 3 K HN 0.265 nan 8.250 nan 0.000 0.462 4 P HA -0.053 nan 4.420 nan 0.000 0.274 4 P C -0.998 176.351 177.300 0.083 0.000 1.260 4 P CA -0.557 62.581 63.100 0.063 0.000 0.793 4 P CB 0.403 32.142 31.700 0.066 0.000 1.048 5 Q N 1.732 121.579 119.800 0.079 0.000 2.263 5 Q HA 0.046 4.386 4.340 -0.000 0.000 0.289 5 Q C -2.015 174.036 176.000 0.084 0.000 1.061 5 Q CA -1.224 54.626 55.803 0.079 0.000 0.927 5 Q CB -0.037 28.741 28.738 0.066 0.000 1.154 5 Q HN 0.238 nan 8.270 nan 0.000 0.378 6 P HA 0.234 nan 4.420 nan 0.000 0.276 6 P C -0.731 176.557 177.300 -0.020 0.000 1.244 6 P CA -0.023 63.110 63.100 0.056 0.000 0.801 6 P CB 0.940 32.652 31.700 0.019 0.000 1.006 7 I N 0.521 121.067 120.570 -0.040 0.000 2.498 7 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 7 I C -0.260 175.796 176.117 -0.102 0.000 1.032 7 I CA -1.033 60.219 61.300 -0.081 0.000 1.073 7 I CB 2.214 40.214 38.000 0.000 0.000 1.251 7 I HN 0.307 nan 8.210 nan 0.000 0.426 8 A N 5.194 127.921 122.820 -0.155 0.000 2.431 8 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 8 A C -0.361 177.236 177.584 0.022 0.000 1.330 8 A CA -0.456 51.544 52.037 -0.061 0.000 0.804 8 A CB 0.777 19.626 19.000 -0.252 0.000 1.135 8 A HN 0.751 nan 8.150 nan 0.000 0.483 9 A N 1.860 124.735 122.820 0.092 0.000 2.305 9 A HA 0.805 5.125 4.320 -0.000 0.000 0.322 9 A C 0.357 177.953 177.584 0.020 0.000 1.187 9 A CA 0.102 52.140 52.037 0.002 0.000 0.825 9 A CB 0.791 19.772 19.000 -0.032 0.000 1.164 9 A HN 1.926 nan 8.150 nan 0.000 0.498 10 A N 2.198 124.873 122.820 -0.241 0.000 2.305 10 A HA 0.633 4.953 4.320 -0.000 0.000 0.322 10 A C -0.201 177.188 177.584 -0.324 0.000 1.187 10 A CA -0.623 51.140 52.037 -0.457 0.000 0.825 10 A CB 0.413 18.850 19.000 -0.939 0.000 1.164 10 A HN 0.751 nan 8.150 nan 0.000 0.498 11 N N 2.144 120.760 118.700 -0.141 0.000 2.800 11 N HA 0.226 4.966 4.740 -0.000 0.000 0.240 11 N C -1.528 174.048 175.510 0.110 0.000 1.096 11 N CA -0.470 52.541 53.050 -0.066 0.000 0.877 11 N CB 0.163 38.617 38.487 -0.055 0.000 1.138 11 N HN 0.584 nan 8.380 nan 0.000 0.509 12 W N 4.656 125.904 121.300 -0.087 0.000 2.598 12 W HA 0.215 4.875 4.660 -0.000 0.000 0.396 12 W C 0.690 177.184 176.519 -0.041 0.000 1.142 12 W CA -0.767 56.541 57.345 -0.061 0.000 1.568 12 W CB -0.289 29.148 29.460 -0.038 0.000 1.637 12 W HN 0.184 nan 8.180 nan 0.000 0.417 16 G N 0.157 108.909 108.800 -0.080 0.000 2.406 16 G HA2 0.455 4.415 3.960 -0.000 0.000 0.680 16 G HA3 0.455 4.415 3.960 -0.000 0.000 0.680 16 G C -0.556 174.257 174.900 -0.146 0.000 1.338 16 G CA -0.096 44.877 45.100 -0.213 0.000 0.941 16 G HN 2.102 nan 8.290 nan 0.000 0.633 17 S N 0.893 116.471 115.700 -0.202 0.000 2.565 17 S HA 0.815 5.285 4.470 -0.000 0.000 0.290 17 S C -0.715 173.774 174.600 -0.186 0.000 1.150 17 S CA -0.581 57.549 58.200 -0.116 0.000 1.058 17 S CB 2.764 65.905 63.200 -0.098 0.000 1.032 17 S HN 0.641 nan 8.310 nan 0.000 0.510 18 P HA -0.198 nan 4.420 nan 0.000 0.216 18 P C 0.632 177.860 177.300 -0.120 0.000 1.154 18 P CA 1.480 64.540 63.100 -0.066 0.000 0.865 18 P CB -0.005 31.708 31.700 0.021 0.000 0.789 19 D N -0.438 119.898 120.400 -0.105 0.000 2.103 19 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 19 D C 2.238 178.447 176.300 -0.151 0.000 0.978 19 D CA 1.233 55.170 54.000 -0.105 0.000 0.829 19 D CB -0.516 40.237 40.800 -0.078 0.000 0.981 19 D HN 0.162 nan 8.370 nan 0.000 0.464 20 S N 0.500 116.090 115.700 -0.182 0.000 2.370 20 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 20 S C 2.257 176.672 174.600 -0.307 0.000 1.033 20 S CA 0.659 58.728 58.200 -0.219 0.000 1.011 20 S CB -0.274 62.790 63.200 -0.227 0.000 0.852 20 S HN 0.165 nan 8.310 nan 0.000 0.457 21 L N 1.562 122.541 121.223 -0.406 0.000 2.083 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 21 L C 2.835 179.505 176.870 -0.335 0.000 1.083 21 L CA 1.534 56.038 54.840 -0.559 0.000 0.752 21 L CB -0.804 40.776 42.059 -0.798 0.000 0.899 21 L HN 0.507 nan 8.230 nan 0.000 0.433 22 S N -1.161 114.412 115.700 -0.213 0.000 2.447 22 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 22 S C 1.714 176.224 174.600 -0.150 0.000 1.006 22 S CA 0.780 58.902 58.200 -0.130 0.000 0.957 22 S CB -0.215 62.937 63.200 -0.080 0.000 0.773 22 S HN 0.430 nan 8.310 nan 0.000 0.507 23 E N 0.957 121.051 120.200 -0.177 0.000 2.072 23 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 23 E C 2.005 178.467 176.600 -0.229 0.000 0.985 23 E CA 0.942 57.242 56.400 -0.165 0.000 0.801 23 E CB -0.208 29.403 29.700 -0.148 0.000 0.750 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 L N 0.748 121.776 121.223 -0.324 0.000 2.017 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 24 L C 2.456 178.876 176.870 -0.750 0.000 1.073 24 L CA 1.053 55.569 54.840 -0.541 0.000 0.745 24 L CB -0.325 41.406 42.059 -0.548 0.000 0.894 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 I N -0.234 120.086 120.570 -0.417 0.000 2.335 25 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 25 I C 2.028 178.042 176.117 -0.172 0.000 1.129 25 I CA 1.170 62.328 61.300 -0.237 0.000 1.402 25 I CB -0.401 37.573 38.000 -0.043 0.000 1.069 25 I HN 0.321 nan 8.210 nan 0.000 0.424 26 D N 0.701 121.007 120.400 -0.157 0.000 2.097 26 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 26 D C 2.224 178.488 176.300 -0.060 0.000 0.984 26 D CA 0.957 54.906 54.000 -0.085 0.000 0.826 26 D CB -0.276 40.480 40.800 -0.075 0.000 0.973 26 D HN 0.272 nan 8.370 nan 0.000 0.460 27 L N 0.134 121.290 121.223 -0.111 0.000 2.012 27 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 27 L C 2.280 179.230 176.870 0.134 0.000 1.073 27 L CA 1.360 56.187 54.840 -0.021 0.000 0.748 27 L CB -0.225 41.789 42.059 -0.074 0.000 0.891 27 L HN -0.077 nan 8.230 nan 0.000 0.431 28 F N 0.616 120.555 119.950 -0.018 0.000 2.102 28 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 28 F C 2.540 178.302 175.800 -0.064 0.000 1.105 28 F CA 1.068 59.003 58.000 -0.108 0.000 1.239 28 F CB -1.576 37.165 39.000 -0.432 0.000 0.991 28 F HN 0.234 nan 8.300 nan 0.000 0.474 29 N N 0.082 118.857 118.700 0.124 0.000 2.272 29 N HA -0.144 4.595 4.740 -0.000 0.000 0.185 29 N C 1.680 177.266 175.510 0.127 0.000 1.014 29 N CA 1.483 54.597 53.050 0.105 0.000 0.870 29 N CB -0.525 37.977 38.487 0.025 0.000 0.975 29 N HN 0.309 nan 8.380 nan 0.000 0.433 30 S N -1.694 114.078 115.700 0.120 0.000 2.614 30 S HA 0.183 4.653 4.470 -0.000 0.000 0.230 30 S C 0.372 175.053 174.600 0.135 0.000 0.952 30 S CA -0.510 57.746 58.200 0.094 0.000 0.949 30 S CB 0.114 63.349 63.200 0.057 0.000 0.786 30 S HN -0.113 nan 8.310 nan 0.000 0.478 31 T N 3.349 118.040 114.554 0.228 0.000 2.758 31 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 31 T C -0.285 174.586 174.700 0.286 0.000 0.981 31 T CA -0.484 61.751 62.100 0.225 0.000 0.965 31 T CB 1.304 70.311 68.868 0.231 0.000 0.927 31 T HN 0.454 nan 8.240 nan 0.000 0.448 32 S N 4.052 119.860 115.700 0.180 0.000 2.475 32 S HA 0.570 5.040 4.470 -0.000 0.000 0.281 32 S C -0.110 174.571 174.600 0.136 0.000 1.198 32 S CA -0.854 57.444 58.200 0.162 0.000 1.063 32 S CB 0.362 63.613 63.200 0.085 0.000 0.972 32 S HN 0.582 nan 8.310 nan 0.000 0.486 33 I N 3.087 123.739 120.570 0.137 0.000 2.355 33 I HA 0.266 4.435 4.170 -0.000 0.000 0.288 33 I C 0.144 176.271 176.117 0.015 0.000 0.999 33 I CA -0.592 60.720 61.300 0.021 0.000 1.163 33 I CB 1.096 39.028 38.000 -0.113 0.000 1.316 33 I HN 0.586 nan 8.210 nan 0.000 0.454 34 N N 6.303 125.045 118.700 0.071 0.000 2.346 34 N HA 0.055 4.795 4.740 -0.000 0.000 0.225 34 N C -0.301 175.294 175.510 0.141 0.000 1.144 34 N CA 0.121 53.224 53.050 0.088 0.000 0.837 34 N CB -0.183 38.356 38.487 0.085 0.000 1.069 34 N HN 0.654 nan 8.380 nan 0.000 0.487 35 H N -2.488 116.578 119.070 -0.006 0.000 3.017 35 H HA 0.278 4.834 4.556 -0.000 0.000 0.346 35 H C -1.592 173.723 175.328 -0.023 0.000 1.286 35 H CA -0.708 55.330 56.048 -0.016 0.000 1.120 35 H CB 0.979 30.723 29.762 -0.031 0.000 1.860 35 H HN -0.222 nan 8.280 nan 0.000 0.542 36 D N 1.328 121.756 120.400 0.047 0.000 2.338 36 D HA 0.354 4.994 4.640 -0.000 0.000 0.255 36 D C -0.809 175.455 176.300 -0.061 0.000 1.237 36 D CA 0.065 54.047 54.000 -0.029 0.000 0.883 36 D CB 0.375 41.194 40.800 0.031 0.000 1.087 36 D HN 0.478 nan 8.370 nan 0.000 0.485 37 V N 3.666 123.461 119.914 -0.198 0.000 2.969 37 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 37 V C -1.659 174.296 176.094 -0.231 0.000 1.192 37 V CA -0.793 61.382 62.300 -0.208 0.000 0.962 37 V CB 2.204 33.818 31.823 -0.349 0.000 1.045 37 V HN 0.484 nan 8.190 nan 0.000 0.428 38 Q N 4.651 124.334 119.800 -0.194 0.000 2.303 38 Q HA 0.551 4.891 4.340 -0.000 0.000 0.257 38 Q C -0.975 174.779 176.000 -0.410 0.000 0.941 38 Q CA 0.002 55.657 55.803 -0.246 0.000 0.931 38 Q CB 1.024 29.683 28.738 -0.132 0.000 1.215 38 Q HN 0.905 nan 8.270 nan 0.000 0.437 39 C N 3.649 122.584 119.300 -0.610 0.000 2.341 39 C HA 0.804 5.264 4.460 -0.000 0.000 0.338 39 C C -0.495 174.059 174.990 -0.727 0.000 1.257 39 C CA -0.780 57.730 59.018 -0.847 0.000 1.883 39 C CB 0.692 27.378 27.740 -1.757 0.000 2.334 39 C HN 0.663 nan 8.230 nan 0.000 0.524 40 V N 3.695 123.280 119.914 -0.547 0.000 2.588 40 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 40 V C -0.527 175.359 176.094 -0.346 0.000 1.042 40 V CA -0.460 61.546 62.300 -0.491 0.000 0.877 40 V CB 1.860 33.340 31.823 -0.572 0.000 0.996 40 V HN 0.652 nan 8.190 nan 0.000 0.425 41 V N 3.954 123.682 119.914 -0.311 0.000 2.326 41 V HA 0.743 4.863 4.120 -0.000 0.000 0.281 41 V C 0.391 176.260 176.094 -0.376 0.000 1.015 41 V CA -0.435 61.580 62.300 -0.475 0.000 0.823 41 V CB 1.455 32.943 31.823 -0.558 0.000 1.009 41 V HN 0.997 nan 8.190 nan 0.000 0.436 42 A N 4.548 127.161 122.820 -0.345 0.000 2.305 42 A HA 0.964 5.284 4.320 -0.000 0.000 0.322 42 A C 0.210 177.727 177.584 -0.112 0.000 1.187 42 A CA 0.029 51.967 52.037 -0.166 0.000 0.825 42 A CB 1.199 20.132 19.000 -0.112 0.000 1.164 42 A HN 1.150 nan 8.150 nan 0.000 0.498 43 S N 0.469 116.164 115.700 -0.009 0.000 2.703 43 S HA 0.786 5.256 4.470 -0.000 0.000 0.273 43 S C -0.122 174.494 174.600 0.028 0.000 1.178 43 S CA -0.032 58.216 58.200 0.081 0.000 0.838 43 S CB 0.648 64.004 63.200 0.259 0.000 1.178 43 S HN 1.351 nan 8.310 nan 0.000 0.494 44 T N -0.220 114.316 114.554 -0.029 0.000 2.884 44 T HA 0.508 4.858 4.350 -0.000 0.000 0.277 44 T C 1.293 175.898 174.700 -0.158 0.000 0.976 44 T CA -0.285 61.736 62.100 -0.132 0.000 0.956 44 T CB -0.150 68.527 68.868 -0.319 0.000 1.113 44 T HN 0.971 nan 8.240 nan 0.000 0.554 45 F N 0.623 120.512 119.950 -0.101 0.000 2.192 45 F HA -0.100 4.427 4.527 0.000 0.000 0.301 45 F C 2.224 177.957 175.800 -0.111 0.000 1.079 45 F CA 1.034 58.964 58.000 -0.117 0.000 1.303 45 F CB -1.905 37.009 39.000 -0.144 0.000 1.024 45 F HN 0.346 nan 8.300 nan 0.000 0.494 46 V N -0.379 119.055 119.914 -0.800 0.000 2.252 46 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 46 V C 2.186 178.093 176.094 -0.312 0.000 1.056 46 V CA 2.497 64.438 62.300 -0.599 0.000 1.022 46 V CB -1.223 30.061 31.823 -0.899 0.000 0.641 46 V HN 0.514 nan 8.190 nan 0.000 0.445 47 H N -0.924 118.118 119.070 -0.046 0.000 2.592 47 H HA 0.300 4.856 4.556 -0.000 0.000 0.265 47 H C 2.004 177.411 175.328 0.132 0.000 0.955 47 H CA 0.705 56.795 56.048 0.071 0.000 1.175 47 H CB 0.375 30.229 29.762 0.154 0.000 1.433 47 H HN 0.373 nan 8.280 nan 0.000 0.537 48 L N 1.399 122.738 121.223 0.194 0.000 2.079 48 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 48 L C 2.364 179.397 176.870 0.271 0.000 1.081 48 L CA 1.605 56.572 54.840 0.211 0.000 0.752 48 L CB -0.840 41.317 42.059 0.163 0.000 0.896 48 L HN 0.194 nan 8.230 nan 0.000 0.433 49 A N -1.218 121.758 122.820 0.260 0.000 1.929 49 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 49 A C 2.350 180.060 177.584 0.210 0.000 1.176 49 A CA 1.684 53.907 52.037 0.310 0.000 0.628 49 A CB -0.536 18.628 19.000 0.274 0.000 0.816 49 A HN 0.512 nan 8.150 nan 0.000 0.444 50 M N 0.555 120.264 119.600 0.181 0.000 2.059 50 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 50 M C 2.397 178.777 176.300 0.135 0.000 1.072 50 M CA 2.639 58.024 55.300 0.142 0.000 1.117 50 M CB -0.686 31.998 32.600 0.141 0.000 1.320 50 M HN 0.586 nan 8.290 nan 0.000 0.408 51 T N -1.180 113.479 114.554 0.175 0.000 2.746 51 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 51 T C 1.950 176.712 174.700 0.103 0.000 1.039 51 T CA 1.435 63.624 62.100 0.148 0.000 1.142 51 T CB -0.606 68.362 68.868 0.166 0.000 0.866 51 T HN 0.314 nan 8.240 nan 0.000 0.444 52 K N 1.143 121.616 120.400 0.123 0.000 2.281 52 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 52 K C 2.147 178.773 176.600 0.042 0.000 1.046 52 K CA 1.448 57.786 56.287 0.085 0.000 0.938 52 K CB -0.214 32.353 32.500 0.113 0.000 0.737 52 K HN 0.625 nan 8.250 nan 0.000 0.458 53 E N -0.400 119.832 120.200 0.054 0.000 2.372 53 E HA -0.011 4.339 4.350 -0.000 0.000 0.201 53 E C 1.754 178.371 176.600 0.028 0.000 0.938 53 E CA 0.114 56.532 56.400 0.030 0.000 0.944 53 E CB 0.338 30.059 29.700 0.034 0.000 0.937 53 E HN 0.146 nan 8.360 nan 0.000 0.495 54 R N -0.064 120.460 120.500 0.040 0.000 2.189 54 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 54 R C 0.495 176.806 176.300 0.018 0.000 1.012 54 R CA -0.114 56.002 56.100 0.027 0.000 1.015 54 R CB 0.236 30.555 30.300 0.031 0.000 0.938 54 R HN -0.031 nan 8.270 nan 0.000 0.472 55 L N 1.455 122.694 121.223 0.026 0.000 2.361 55 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 55 L C 0.459 177.337 176.870 0.014 0.000 1.113 55 L CA 0.615 55.458 54.840 0.005 0.000 0.849 55 L CB 1.519 43.583 42.059 0.008 0.000 1.155 55 L HN 0.147 nan 8.230 nan 0.000 0.452 56 S N 2.138 117.844 115.700 0.010 0.000 2.559 56 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 56 S C 0.751 175.379 174.600 0.047 0.000 1.030 56 S CA -0.240 57.973 58.200 0.022 0.000 0.956 56 S CB -0.404 62.797 63.200 0.001 0.000 0.900 56 S HN 0.705 nan 8.310 nan 0.000 0.510 57 H N 4.266 123.317 119.070 -0.033 0.000 3.094 57 H HA 0.120 4.676 4.556 -0.000 0.000 0.320 57 H C -1.855 173.542 175.328 0.116 0.000 1.000 57 H CA -0.552 55.518 56.048 0.036 0.000 1.413 57 H CB 1.067 30.826 29.762 -0.005 0.000 1.405 57 H HN 0.074 nan 8.280 nan 0.000 0.586 58 P HA -0.090 nan 4.420 nan 0.000 0.219 58 P C 0.761 178.209 177.300 0.247 0.000 1.146 58 P CA 1.544 64.712 63.100 0.113 0.000 0.808 58 P CB 0.276 31.964 31.700 -0.020 0.000 0.779 59 K N -2.271 118.460 120.400 0.551 0.000 2.426 59 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 59 K C 0.147 176.742 176.600 -0.007 0.000 1.028 59 K CA 0.044 56.456 56.287 0.207 0.000 1.047 59 K CB -0.016 32.527 32.500 0.072 0.000 0.821 59 K HN 0.128 nan 8.250 nan 0.000 0.513 60 F N -0.052 119.888 119.950 -0.017 0.000 2.399 60 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 60 F C 0.167 175.893 175.800 -0.123 0.000 1.084 60 F CA -0.968 56.956 58.000 -0.128 0.000 1.053 60 F CB 1.358 40.297 39.000 -0.102 0.000 1.209 60 F HN -0.391 nan 8.300 nan 0.000 0.502 61 V N 3.600 123.483 119.914 -0.051 0.000 3.114 61 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 61 V C -0.984 175.015 176.094 -0.159 0.000 1.168 61 V CA -0.878 61.340 62.300 -0.136 0.000 1.015 61 V CB 2.481 34.099 31.823 -0.341 0.000 1.050 61 V HN 0.620 nan 8.190 nan 0.000 0.433 62 I N 2.382 122.911 120.570 -0.069 0.000 2.750 62 I HA 1.024 5.194 4.170 -0.000 0.000 0.308 62 I C -0.354 175.783 176.117 0.035 0.000 1.016 62 I CA -0.555 60.723 61.300 -0.036 0.000 1.098 62 I CB 2.023 40.046 38.000 0.039 0.000 1.279 62 I HN 0.774 nan 8.210 nan 0.000 0.454 63 A N 3.160 126.002 122.820 0.036 0.000 2.556 63 A HA 0.889 5.209 4.320 -0.000 0.000 0.294 63 A C -0.719 176.928 177.584 0.105 0.000 1.091 63 A CA -0.594 51.527 52.037 0.140 0.000 0.704 63 A CB 1.457 20.540 19.000 0.137 0.000 1.300 63 A HN 1.176 nan 8.150 nan 0.000 0.406 64 A N 0.010 122.911 122.820 0.135 0.000 2.316 64 A HA 0.545 4.865 4.320 -0.000 0.000 0.284 64 A C 0.533 178.127 177.584 0.017 0.000 1.115 64 A CA -0.309 51.773 52.037 0.074 0.000 0.812 64 A CB 0.412 19.456 19.000 0.074 0.000 1.064 64 A HN 0.877 nan 8.150 nan 0.000 0.489 65 Q N -0.162 119.627 119.800 -0.018 0.000 2.435 65 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 65 Q C -0.036 175.917 176.000 -0.079 0.000 0.956 65 Q CA 0.890 56.655 55.803 -0.064 0.000 0.917 65 Q CB 0.094 28.777 28.738 -0.091 0.000 0.997 65 Q HN 0.794 nan 8.270 nan 0.000 0.497 66 N N -1.960 116.693 118.700 -0.077 0.000 3.533 66 N HA 0.400 5.140 4.740 -0.000 0.000 0.229 66 N C -2.281 173.159 175.510 -0.117 0.000 1.418 66 N CA -0.103 52.885 53.050 -0.104 0.000 0.880 66 N CB 0.884 39.298 38.487 -0.122 0.000 1.415 66 N HN -0.044 nan 8.380 nan 0.000 0.491 67 A N -0.380 122.356 122.820 -0.139 0.000 2.427 67 A HA 0.663 4.982 4.320 -0.000 0.000 0.298 67 A C 0.585 178.094 177.584 -0.126 0.000 1.036 67 A CA -0.119 51.832 52.037 -0.142 0.000 0.701 67 A CB 1.173 20.050 19.000 -0.205 0.000 1.250 67 A HN 0.797 nan 8.150 nan 0.000 0.412 68 G N 0.897 109.632 108.800 -0.108 0.000 2.683 68 G HA2 0.349 4.308 3.960 -0.000 0.000 0.213 68 G HA3 0.349 4.308 3.960 -0.000 0.000 0.213 68 G C 0.304 175.156 174.900 -0.079 0.000 1.142 68 G CA 0.802 45.844 45.100 -0.097 0.000 0.793 68 G HN 1.272 nan 8.290 nan 0.000 0.534 69 N N -3.734 114.920 118.700 -0.077 0.000 3.356 69 N HA 0.416 5.156 4.740 -0.000 0.000 0.246 69 N C 0.765 176.243 175.510 -0.055 0.000 1.480 69 N CA 0.012 53.026 53.050 -0.060 0.000 0.877 69 N CB 0.463 38.922 38.487 -0.047 0.000 1.431 69 N HN -0.022 nan 8.380 nan 0.000 0.500 70 A N -0.467 122.330 122.820 -0.038 0.000 1.978 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 70 A C 1.265 178.847 177.584 -0.003 0.000 1.170 70 A CA 1.926 53.951 52.037 -0.020 0.000 0.636 70 A CB -1.001 17.993 19.000 -0.011 0.000 0.810 70 A HN 0.740 nan 8.150 nan 0.000 0.448 71 D N 0.273 120.666 120.400 -0.011 0.000 2.117 71 D HA 0.054 4.694 4.640 -0.000 0.000 0.198 71 D C 1.432 177.733 176.300 0.001 0.000 0.982 71 D CA 1.087 55.085 54.000 -0.003 0.000 0.828 71 D CB -0.274 40.518 40.800 -0.014 0.000 0.967 71 D HN 0.488 nan 8.370 nan 0.000 0.464 81 A N 0.977 123.884 122.820 0.145 0.000 1.877 81 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 81 A C 2.353 180.010 177.584 0.123 0.000 1.186 81 A CA 2.568 54.680 52.037 0.125 0.000 0.620 81 A CB -0.672 18.370 19.000 0.069 0.000 0.822 81 A HN 0.553 nan 8.150 nan 0.000 0.443 82 S N 0.115 115.874 115.700 0.099 0.000 2.356 82 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 82 S C 1.931 176.627 174.600 0.160 0.000 1.032 82 S CA 1.443 59.701 58.200 0.097 0.000 1.005 82 S CB -0.811 62.413 63.200 0.040 0.000 0.867 82 S HN 0.419 nan 8.310 nan 0.000 0.449 83 L N 0.834 122.169 121.223 0.187 0.000 2.046 83 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 83 L C 2.922 179.982 176.870 0.315 0.000 1.077 83 L CA 1.660 56.666 54.840 0.277 0.000 0.747 83 L CB -0.463 41.782 42.059 0.310 0.000 0.896 83 L HN 0.293 nan 8.230 nan 0.000 0.432 84 K N 0.489 121.052 120.400 0.273 0.000 2.009 84 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 84 K C 1.655 178.281 176.600 0.043 0.000 1.049 84 K CA 1.820 58.113 56.287 0.011 0.000 0.929 84 K CB -0.367 32.097 32.500 -0.060 0.000 0.714 84 K HN 0.206 nan 8.250 nan 0.000 0.440 85 D N -0.583 119.872 120.400 0.093 0.000 2.144 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 85 D C 1.614 177.985 176.300 0.119 0.000 0.984 85 D CA 0.847 54.895 54.000 0.081 0.000 0.834 85 D CB -0.308 40.544 40.800 0.086 0.000 0.955 85 D HN 0.227 nan 8.370 nan 0.000 0.465 86 F N 0.541 120.510 119.950 0.032 0.000 2.451 86 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 86 F C 1.461 177.282 175.800 0.035 0.000 1.101 86 F CA 1.359 59.382 58.000 0.038 0.000 1.436 86 F CB 0.211 39.245 39.000 0.057 0.000 1.074 86 F HN 0.099 nan 8.300 nan 0.000 0.553 87 G N 0.601 109.429 108.800 0.047 0.000 2.141 87 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.195 87 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.195 87 G C -0.610 174.327 174.900 0.061 0.000 1.012 87 G CA -0.024 45.058 45.100 -0.031 0.000 0.696 87 G HN 0.294 nan 8.290 nan 0.000 0.508 88 V N 1.014 121.022 119.914 0.157 0.000 2.417 88 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 88 V C 0.562 176.715 176.094 0.099 0.000 1.024 88 V CA -0.700 61.732 62.300 0.220 0.000 0.861 88 V CB 1.683 33.719 31.823 0.355 0.000 0.985 88 V HN 0.287 nan 8.190 nan 0.000 0.436 89 N N 2.468 121.252 118.700 0.141 0.000 2.197 89 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 89 N C -0.461 175.170 175.510 0.203 0.000 1.148 89 N CA 0.206 53.246 53.050 -0.017 0.000 0.883 89 N CB 0.752 39.251 38.487 0.021 0.000 1.012 89 N HN 0.603 nan 8.380 nan 0.000 0.507 90 W N 0.911 122.337 121.300 0.208 0.000 2.706 90 W HA 0.668 5.328 4.660 -0.000 0.000 0.346 90 W C -0.319 176.346 176.519 0.242 0.000 1.071 90 W CA -0.518 56.955 57.345 0.212 0.000 1.206 90 W CB 1.435 30.950 29.460 0.091 0.000 1.413 90 W HN -0.311 nan 8.180 nan 0.000 0.542 91 I N 1.651 122.434 120.570 0.355 0.000 2.775 91 I HA 0.455 4.624 4.170 -0.000 0.000 0.295 91 I C -1.516 174.650 176.117 0.082 0.000 1.287 91 I CA -0.994 60.384 61.300 0.129 0.000 1.029 91 I CB 1.665 39.580 38.000 -0.142 0.000 1.282 91 I HN 0.046 nan 8.210 nan 0.000 0.426 92 V N 7.500 127.439 119.914 0.042 0.000 2.383 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 92 V C -0.101 175.989 176.094 -0.006 0.000 1.036 92 V CA -0.282 62.039 62.300 0.036 0.000 0.889 92 V CB 1.181 33.016 31.823 0.021 0.000 0.985 92 V HN 0.457 nan 8.190 nan 0.000 0.459 93 L N 3.168 124.392 121.223 0.001 0.000 2.333 93 L HA 0.779 5.119 4.340 -0.000 0.000 0.263 93 L C 1.083 177.959 176.870 0.011 0.000 1.014 93 L CA -0.507 54.321 54.840 -0.020 0.000 0.820 93 L CB 1.952 43.973 42.059 -0.065 0.000 1.352 93 L HN 0.784 nan 8.230 nan 0.000 0.421 94 G N -0.212 108.591 108.800 0.005 0.000 2.153 94 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 94 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 94 G C 0.335 175.253 174.900 0.030 0.000 0.994 94 G CA 0.166 45.272 45.100 0.011 0.000 0.698 94 G HN 0.787 nan 8.290 nan 0.000 0.521 95 H N 1.135 120.183 119.070 -0.037 0.000 2.948 95 H HA 0.224 4.779 4.556 -0.000 0.000 0.351 95 H C 2.241 177.547 175.328 -0.038 0.000 1.079 95 H CA 1.173 57.200 56.048 -0.034 0.000 1.407 95 H CB 0.914 30.650 29.762 -0.044 0.000 1.373 95 H HN 0.463 nan 8.280 nan 0.000 0.605 96 S N 3.470 118.964 115.700 -0.344 0.000 2.412 96 S HA -0.350 4.120 4.470 -0.000 0.000 0.246 96 S C 1.795 176.184 174.600 -0.352 0.000 1.073 96 S CA 1.894 60.038 58.200 -0.093 0.000 1.186 96 S CB -0.547 62.725 63.200 0.120 0.000 1.084 96 S HN 0.875 nan 8.310 nan 0.000 0.434 97 E N 2.306 122.240 120.200 -0.443 0.000 2.160 97 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 97 E C 2.100 178.528 176.600 -0.288 0.000 0.991 97 E CA 1.119 57.016 56.400 -0.838 0.000 0.810 97 E CB -0.586 28.818 29.700 -0.495 0.000 0.742 97 E HN 0.589 nan 8.360 nan 0.000 0.466 98 R N 0.698 121.186 120.500 -0.021 0.000 2.120 98 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 98 R C 2.521 178.862 176.300 0.067 0.000 1.123 98 R CA 1.237 57.402 56.100 0.107 0.000 0.975 98 R CB -0.312 29.996 30.300 0.012 0.000 0.866 98 R HN 0.313 nan 8.270 nan 0.000 0.446 99 R N -0.137 120.356 120.500 -0.011 0.000 2.057 99 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 99 R C 2.363 178.734 176.300 0.118 0.000 1.136 99 R CA 1.427 57.561 56.100 0.058 0.000 0.968 99 R CB -0.320 30.035 30.300 0.092 0.000 0.863 99 R HN 0.415 nan 8.270 nan 0.000 0.433 100 W N -0.499 120.857 121.300 0.092 0.000 2.576 100 W HA 0.028 4.688 4.660 0.000 0.000 0.275 100 W C 1.304 177.859 176.519 0.061 0.000 1.241 100 W CA 0.159 57.545 57.345 0.069 0.000 1.328 100 W CB -0.674 28.823 29.460 0.061 0.000 1.092 100 W HN 0.024 nan 8.180 nan 0.000 0.586 101 Y N 0.517 120.597 120.300 -0.366 0.000 2.262 101 Y HA -0.021 4.528 4.550 -0.000 0.000 0.295 101 Y C 1.984 177.613 175.900 -0.452 0.000 1.121 101 Y CA 1.536 59.370 58.100 -0.444 0.000 1.144 101 Y CB -0.772 37.141 38.460 -0.912 0.000 1.043 101 Y HN -0.222 nan 8.280 nan 0.000 0.528 102 Y N -0.212 120.085 120.300 -0.006 0.000 2.466 102 Y HA 0.280 4.830 4.550 -0.000 0.000 0.272 102 Y C 1.708 177.588 175.900 -0.033 0.000 1.169 102 Y CA 0.293 58.382 58.100 -0.020 0.000 1.285 102 Y CB -0.026 38.435 38.460 0.002 0.000 1.078 102 Y HN 0.191 nan 8.280 nan 0.000 0.523 103 G N 1.245 110.091 108.800 0.076 0.000 2.246 103 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 103 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 103 G C -0.290 174.647 174.900 0.062 0.000 1.055 103 G CA -0.089 45.047 45.100 0.060 0.000 0.851 103 G HN 0.452 nan 8.290 nan 0.000 0.500 104 E N 1.137 121.378 120.200 0.068 0.000 2.259 104 E HA 0.387 4.737 4.350 -0.000 0.000 0.281 104 E C 1.234 177.855 176.600 0.036 0.000 1.037 104 E CA 0.290 56.715 56.400 0.041 0.000 0.854 104 E CB 0.715 30.431 29.700 0.027 0.000 1.051 104 E HN 0.493 nan 8.360 nan 0.000 0.409 105 T N 0.772 115.341 114.554 0.025 0.000 2.816 105 T HA 0.108 4.458 4.350 -0.000 0.000 0.282 105 T C 1.115 175.823 174.700 0.014 0.000 0.993 105 T CA -0.818 61.296 62.100 0.023 0.000 0.994 105 T CB 0.705 69.584 68.868 0.018 0.000 1.025 105 T HN 0.242 nan 8.240 nan 0.000 0.529 106 N N 0.814 119.521 118.700 0.013 0.000 2.149 106 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 106 N C 1.691 177.199 175.510 -0.003 0.000 1.019 106 N CA 1.332 54.384 53.050 0.002 0.000 0.857 106 N CB -0.493 37.992 38.487 -0.002 0.000 0.997 106 N HN 0.679 nan 8.380 nan 0.000 0.426 107 E N 0.610 120.810 120.200 0.001 0.000 2.072 107 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 107 E C 2.093 178.688 176.600 -0.008 0.000 0.985 107 E CA 0.444 56.843 56.400 -0.002 0.000 0.801 107 E CB -0.241 29.461 29.700 0.003 0.000 0.750 107 E HN 0.393 nan 8.360 nan 0.000 0.452 108 I N 0.221 120.787 120.570 -0.007 0.000 2.202 108 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 108 I C 2.409 178.511 176.117 -0.025 0.000 1.091 108 I CA 1.006 62.298 61.300 -0.014 0.000 1.368 108 I CB -0.283 37.712 38.000 -0.007 0.000 1.058 108 I HN 0.098 nan 8.210 nan 0.000 0.410 109 V N 0.420 120.321 119.914 -0.022 0.000 2.515 109 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 109 V C 2.484 178.551 176.094 -0.046 0.000 1.058 109 V CA 1.731 64.010 62.300 -0.034 0.000 1.064 109 V CB -0.538 31.270 31.823 -0.024 0.000 0.675 109 V HN 0.332 nan 8.190 nan 0.000 0.461 110 A N 0.235 123.032 122.820 -0.038 0.000 1.877 110 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 110 A C 2.004 179.556 177.584 -0.052 0.000 1.186 110 A CA 2.067 54.077 52.037 -0.045 0.000 0.620 110 A CB -0.931 18.053 19.000 -0.026 0.000 0.822 110 A HN 0.606 nan 8.150 nan 0.000 0.443 111 D N -0.313 120.062 120.400 -0.041 0.000 2.117 111 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 111 D C 1.940 178.205 176.300 -0.057 0.000 0.987 111 D CA 1.298 55.273 54.000 -0.041 0.000 0.829 111 D CB -0.238 40.544 40.800 -0.031 0.000 0.961 111 D HN 0.488 nan 8.370 nan 0.000 0.460 112 K N 0.350 120.711 120.400 -0.065 0.000 2.057 112 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 112 K C 2.197 178.734 176.600 -0.105 0.000 1.049 112 K CA 0.516 56.751 56.287 -0.086 0.000 0.931 112 K CB -0.025 32.421 32.500 -0.089 0.000 0.714 112 K HN -0.001 nan 8.250 nan 0.000 0.440 113 V N 1.353 121.206 119.914 -0.102 0.000 2.343 113 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 113 V C 2.356 178.377 176.094 -0.122 0.000 1.051 113 V CA 2.036 64.262 62.300 -0.122 0.000 1.036 113 V CB -0.629 31.114 31.823 -0.134 0.000 0.654 113 V HN 0.350 nan 8.190 nan 0.000 0.451 114 A N -0.014 122.743 122.820 -0.104 0.000 1.902 114 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 114 A C 2.430 179.975 177.584 -0.064 0.000 1.181 114 A CA 2.146 54.130 52.037 -0.089 0.000 0.623 114 A CB -0.811 18.149 19.000 -0.066 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 A N -0.106 122.678 122.820 -0.060 0.000 1.877 115 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 115 A C 2.541 180.108 177.584 -0.029 0.000 1.186 115 A CA 2.227 54.239 52.037 -0.042 0.000 0.620 115 A CB -1.135 17.834 19.000 -0.052 0.000 0.822 115 A HN 1.092 nan 8.150 nan 0.000 0.443 116 A N -0.577 122.196 122.820 -0.079 0.000 1.883 116 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 116 A C 2.253 179.896 177.584 0.098 0.000 1.186 116 A CA 1.948 53.936 52.037 -0.083 0.000 0.624 116 A CB -1.077 17.776 19.000 -0.246 0.000 0.822 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 V N -0.158 119.757 119.914 0.002 0.000 2.332 117 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 117 V C 3.071 179.172 176.094 0.012 0.000 1.055 117 V CA 2.010 64.303 62.300 -0.011 0.000 1.038 117 V CB -1.256 30.514 31.823 -0.088 0.000 0.651 117 V HN 0.644 nan 8.190 nan 0.000 0.450 118 A N -0.262 122.563 122.820 0.009 0.000 1.908 118 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 118 A C 2.346 179.953 177.584 0.038 0.000 1.181 118 A CA 2.294 54.338 52.037 0.012 0.000 0.627 118 A CB -0.713 18.291 19.000 0.006 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.445 119 S N -1.360 114.399 115.700 0.099 0.000 2.603 119 S HA 0.309 4.779 4.470 -0.000 0.000 0.229 119 S C 1.313 175.950 174.600 0.061 0.000 0.972 119 S CA 0.935 59.217 58.200 0.137 0.000 0.935 119 S CB -0.225 63.163 63.200 0.313 0.000 0.769 119 S HN 1.751 nan 8.310 nan 0.000 0.536 120 G N 0.672 109.495 108.800 0.039 0.000 2.140 120 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.211 120 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.211 120 G C -0.119 174.669 174.900 -0.187 0.000 1.013 120 G CA -0.520 44.528 45.100 -0.087 0.000 0.705 120 G HN 0.390 nan 8.290 nan 0.000 0.508 121 F N -0.149 119.732 119.950 -0.115 0.000 2.380 121 F HA 0.787 5.314 4.527 -0.000 0.000 0.321 121 F C 0.960 176.587 175.800 -0.289 0.000 1.103 121 F CA -0.913 56.990 58.000 -0.160 0.000 1.067 121 F CB 1.007 39.943 39.000 -0.106 0.000 1.265 121 F HN -0.075 nan 8.300 nan 0.000 0.517 122 M N 2.508 121.925 119.600 -0.305 0.000 2.129 122 M HA 0.329 4.809 4.480 -0.000 0.000 0.348 122 M C -1.055 175.011 176.300 -0.391 0.000 1.116 122 M CA -0.518 54.356 55.300 -0.710 0.000 1.022 122 M CB 1.113 32.546 32.600 -1.944 0.000 1.599 122 M HN 0.143 nan 8.290 nan 0.000 0.449 123 V N 5.666 125.443 119.914 -0.230 0.000 2.435 123 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 123 V C 0.160 176.250 176.094 -0.006 0.000 1.030 123 V CA -0.606 61.648 62.300 -0.078 0.000 0.881 123 V CB 1.928 33.691 31.823 -0.100 0.000 0.983 123 V HN 0.656 nan 8.190 nan 0.000 0.445 124 I N 4.494 125.116 120.570 0.087 0.000 2.307 124 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 124 I C 0.548 176.699 176.117 0.057 0.000 1.054 124 I CA -0.242 61.127 61.300 0.115 0.000 1.218 124 I CB 1.229 39.336 38.000 0.177 0.000 1.398 124 I HN 0.684 nan 8.210 nan 0.000 0.475 125 A N 6.378 129.214 122.820 0.027 0.000 2.276 125 A HA 0.494 4.814 4.320 -0.000 0.000 0.300 125 A C -0.231 177.368 177.584 0.025 0.000 1.235 125 A CA -0.356 51.684 52.037 0.005 0.000 0.867 125 A CB 0.230 19.210 19.000 -0.033 0.000 1.137 125 A HN 0.774 nan 8.150 nan 0.000 0.527 126 C N 3.323 122.635 119.300 0.021 0.000 2.401 126 C HA 0.736 5.195 4.460 -0.000 0.000 0.365 126 C C 0.476 175.461 174.990 -0.008 0.000 1.250 126 C CA -0.386 58.632 59.018 0.001 0.000 2.131 126 C CB -0.791 26.936 27.740 -0.022 0.000 2.445 126 C HN 0.770 nan 8.230 nan 0.000 0.550 127 I N 0.285 120.854 120.570 -0.002 0.000 3.095 127 I HA 1.022 5.192 4.170 -0.000 0.000 0.310 127 I C -0.220 175.909 176.117 0.019 0.000 1.196 127 I CA -0.498 60.823 61.300 0.034 0.000 0.985 127 I CB 2.274 40.322 38.000 0.081 0.000 1.250 127 I HN 0.844 nan 8.210 nan 0.000 0.446 128 G N 2.123 110.961 108.800 0.063 0.000 2.358 128 G HA2 0.364 4.324 3.960 -0.000 0.000 0.303 128 G HA3 0.364 4.324 3.960 -0.000 0.000 0.303 128 G C -1.936 173.010 174.900 0.077 0.000 1.537 128 G CA -0.599 44.514 45.100 0.021 0.000 0.928 128 G HN 1.012 nan 8.290 nan 0.000 0.656 129 E N -0.240 120.039 120.200 0.131 0.000 2.232 129 E HA 0.731 5.081 4.350 -0.000 0.000 0.264 129 E C 0.472 177.173 176.600 0.167 0.000 0.973 129 E CA -0.181 56.315 56.400 0.160 0.000 0.849 129 E CB 1.220 31.054 29.700 0.223 0.000 1.198 129 E HN 0.887 nan 8.360 nan 0.000 0.407 130 T N -0.970 113.679 114.554 0.159 0.000 2.824 130 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 130 T C 1.232 176.101 174.700 0.282 0.000 0.975 130 T CA -0.645 61.549 62.100 0.156 0.000 0.966 130 T CB 0.641 69.531 68.868 0.035 0.000 1.054 130 T HN 0.380 nan 8.240 nan 0.000 0.533 131 L N 0.860 122.220 121.223 0.229 0.000 2.046 131 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 131 L C 2.636 179.492 176.870 -0.023 0.000 1.077 131 L CA 1.828 56.694 54.840 0.043 0.000 0.747 131 L CB -1.429 40.612 42.059 -0.031 0.000 0.896 131 L HN 0.789 nan 8.230 nan 0.000 0.432 132 Q N -0.029 119.771 119.800 -0.000 0.000 2.002 132 Q HA -0.232 4.107 4.340 -0.000 0.000 0.204 132 Q C 2.151 178.158 176.000 0.012 0.000 0.988 132 Q CA 2.355 58.152 55.803 -0.010 0.000 0.843 132 Q CB -0.431 28.301 28.738 -0.009 0.000 0.908 132 Q HN 0.576 nan 8.270 nan 0.000 0.420 133 E N 0.008 120.237 120.200 0.047 0.000 2.097 133 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 133 E C 2.036 178.682 176.600 0.076 0.000 1.000 133 E CA 1.108 57.548 56.400 0.066 0.000 0.804 133 E CB -0.094 29.660 29.700 0.091 0.000 0.740 133 E HN 0.063 nan 8.360 nan 0.000 0.454 134 R N 1.527 122.090 120.500 0.104 0.000 2.080 134 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 134 R C 1.780 178.080 176.300 -0.001 0.000 1.137 134 R CA 1.984 58.139 56.100 0.092 0.000 0.943 134 R CB -0.370 29.964 30.300 0.058 0.000 0.846 134 R HN 0.194 nan 8.270 nan 0.000 0.431 135 E N -0.482 119.684 120.200 -0.056 0.000 2.110 135 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 135 E C 1.622 178.205 176.600 -0.029 0.000 0.988 135 E CA 1.514 57.875 56.400 -0.065 0.000 0.804 135 E CB -0.015 29.632 29.700 -0.088 0.000 0.745 135 E HN 0.305 nan 8.360 nan 0.000 0.458 136 S N -0.386 115.308 115.700 -0.010 0.000 2.603 136 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 136 S C 1.344 175.949 174.600 0.008 0.000 0.972 136 S CA 0.575 58.774 58.200 -0.001 0.000 0.935 136 S CB 0.178 63.382 63.200 0.007 0.000 0.769 136 S HN 0.526 nan 8.310 nan 0.000 0.536 137 G N 1.818 110.626 108.800 0.014 0.000 2.160 137 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 137 G C 0.561 175.482 174.900 0.034 0.000 1.008 137 G CA 0.208 45.321 45.100 0.023 0.000 0.724 137 G HN 0.508 nan 8.290 nan 0.000 0.514 138 R N -0.462 120.064 120.500 0.043 0.000 2.388 138 R HA 0.190 4.530 4.340 -0.000 0.000 0.247 138 R C 2.297 178.635 176.300 0.063 0.000 0.931 138 R CA 0.588 56.716 56.100 0.046 0.000 1.082 138 R CB -0.062 30.262 30.300 0.040 0.000 1.135 138 R HN 0.364 nan 8.270 nan 0.000 0.525 139 T N 1.130 115.736 114.554 0.087 0.000 2.624 139 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 139 T C 2.009 176.753 174.700 0.074 0.000 1.041 139 T CA 1.935 64.106 62.100 0.118 0.000 1.159 139 T CB -0.172 68.789 68.868 0.155 0.000 0.863 139 T HN 0.406 nan 8.240 nan 0.000 0.434 140 A N 0.544 123.391 122.820 0.046 0.000 1.908 140 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 140 A C 2.604 180.191 177.584 0.004 0.000 1.181 140 A CA 1.778 53.826 52.037 0.018 0.000 0.627 140 A CB -1.096 17.917 19.000 0.022 0.000 0.818 140 A HN 0.383 nan 8.150 nan 0.000 0.445 141 V N -0.509 119.414 119.914 0.014 0.000 2.379 141 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 141 V C 2.341 178.428 176.094 -0.012 0.000 1.044 141 V CA 2.224 64.525 62.300 0.001 0.000 1.036 141 V CB -0.369 31.463 31.823 0.014 0.000 0.664 141 V HN 0.308 nan 8.190 nan 0.000 0.453 142 V N -0.080 119.843 119.914 0.015 0.000 2.220 142 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 142 V C 2.542 178.638 176.094 0.004 0.000 1.049 142 V CA 2.323 64.637 62.300 0.023 0.000 1.003 142 V CB -0.697 31.164 31.823 0.064 0.000 0.634 142 V HN 0.427 nan 8.190 nan 0.000 0.444 143 V N -0.127 119.801 119.914 0.023 0.000 2.282 143 V HA -0.307 3.812 4.120 -0.000 0.000 0.249 143 V C 2.320 178.352 176.094 -0.103 0.000 1.057 143 V CA 2.340 64.645 62.300 0.008 0.000 1.032 143 V CB -0.537 31.294 31.823 0.014 0.000 0.645 143 V HN 0.459 nan 8.190 nan 0.000 0.447 144 L N -0.694 120.430 121.223 -0.164 0.000 2.141 144 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 144 L C 2.532 179.154 176.870 -0.413 0.000 1.094 144 L CA 1.838 56.452 54.840 -0.377 0.000 0.763 144 L CB -1.012 40.837 42.059 -0.351 0.000 0.908 144 L HN 0.387 nan 8.230 nan 0.000 0.437 145 T N -0.926 113.501 114.554 -0.213 0.000 2.821 145 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 145 T C 1.909 176.524 174.700 -0.142 0.000 1.046 145 T CA 1.125 63.133 62.100 -0.154 0.000 1.139 145 T CB -0.094 68.733 68.868 -0.067 0.000 0.871 145 T HN 0.384 nan 8.240 nan 0.000 0.454 146 Q N 0.145 119.879 119.800 -0.109 0.000 2.020 146 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 146 Q C 2.338 178.277 176.000 -0.101 0.000 0.982 146 Q CA 1.011 56.772 55.803 -0.069 0.000 0.838 146 Q CB -0.236 28.488 28.738 -0.022 0.000 0.899 146 Q HN 0.309 nan 8.270 nan 0.000 0.423 147 I N 0.823 121.294 120.570 -0.164 0.000 2.286 147 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 147 I C 2.141 178.112 176.117 -0.245 0.000 1.115 147 I CA 1.271 62.475 61.300 -0.159 0.000 1.392 147 I CB -1.077 36.814 38.000 -0.181 0.000 1.065 147 I HN 0.135 nan 8.210 nan 0.000 0.418 148 A N 0.375 122.897 122.820 -0.498 0.000 1.930 148 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 148 A C 2.521 180.084 177.584 -0.035 0.000 1.175 148 A CA 1.660 53.465 52.037 -0.387 0.000 0.627 148 A CB -0.720 18.046 19.000 -0.391 0.000 0.815 148 A HN 0.442 nan 8.150 nan 0.000 0.443 149 A N -0.043 122.745 122.820 -0.053 0.000 1.933 149 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 149 A C 2.108 179.702 177.584 0.016 0.000 1.175 149 A CA 1.500 53.535 52.037 -0.004 0.000 0.628 149 A CB -0.534 18.454 19.000 -0.019 0.000 0.814 149 A HN 0.497 nan 8.150 nan 0.000 0.444 150 I N -0.453 120.122 120.570 0.007 0.000 2.252 150 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 150 I C 2.980 179.119 176.117 0.037 0.000 1.102 150 I CA 0.951 62.243 61.300 -0.014 0.000 1.385 150 I CB -0.335 37.639 38.000 -0.044 0.000 1.064 150 I HN 0.357 nan 8.210 nan 0.000 0.414 151 A N 0.798 123.746 122.820 0.214 0.000 1.908 151 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 151 A C 2.264 180.013 177.584 0.275 0.000 1.181 151 A CA 2.035 54.332 52.037 0.433 0.000 0.627 151 A CB -0.546 18.893 19.000 0.732 0.000 0.818 151 A HN 0.304 nan 8.150 nan 0.000 0.445 152 K N -0.324 120.196 120.400 0.200 0.000 2.286 152 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 152 K C 1.370 178.023 176.600 0.088 0.000 1.045 152 K CA 1.537 57.908 56.287 0.140 0.000 0.935 152 K CB 0.048 32.610 32.500 0.103 0.000 0.737 152 K HN 0.319 nan 8.250 nan 0.000 0.460 153 K N -0.304 120.129 120.400 0.055 0.000 2.355 153 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 153 K C -0.052 176.541 176.600 -0.011 0.000 1.039 153 K CA 0.071 56.366 56.287 0.013 0.000 1.075 153 K CB 0.646 33.136 32.500 -0.018 0.000 0.870 153 K HN 0.145 nan 8.250 nan 0.000 0.540 154 L N 1.773 122.992 121.223 -0.007 0.000 2.322 154 L HA 0.304 4.643 4.340 -0.000 0.000 0.279 154 L C 0.147 177.058 176.870 0.069 0.000 1.036 154 L CA -0.933 53.869 54.840 -0.064 0.000 0.807 154 L CB 1.234 43.094 42.059 -0.331 0.000 1.226 154 L HN -0.217 nan 8.230 nan 0.000 0.433 155 K N 1.939 122.368 120.400 0.048 0.000 2.098 155 K HA 0.133 4.452 4.320 -0.000 0.000 0.261 155 K C 0.747 177.463 176.600 0.194 0.000 0.987 155 K CA -0.175 56.173 56.287 0.102 0.000 0.916 155 K CB 1.275 33.807 32.500 0.055 0.000 1.039 155 K HN 0.411 nan 8.250 nan 0.000 0.455 156 K N 2.162 122.694 120.400 0.220 0.000 2.127 156 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 156 K C 1.369 178.125 176.600 0.259 0.000 1.047 156 K CA 1.962 58.416 56.287 0.278 0.000 0.927 156 K CB -0.187 32.386 32.500 0.121 0.000 0.716 156 K HN 0.645 nan 8.250 nan 0.000 0.450 157 A N 1.201 124.108 122.820 0.145 0.000 1.969 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 157 A C 1.497 179.133 177.584 0.086 0.000 1.169 157 A CA 1.795 53.892 52.037 0.099 0.000 0.635 157 A CB -0.367 18.664 19.000 0.052 0.000 0.810 157 A HN 0.393 nan 8.150 nan 0.000 0.445 158 D N -0.931 119.500 120.400 0.052 0.000 2.218 158 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 158 D C 1.376 177.623 176.300 -0.089 0.000 0.976 158 D CA 0.845 54.811 54.000 -0.058 0.000 0.853 158 D CB -0.446 40.265 40.800 -0.148 0.000 0.939 158 D HN 0.747 nan 8.370 nan 0.000 0.481 159 W N 1.716 123.016 121.300 -0.001 0.000 2.424 159 W HA -0.040 4.620 4.660 0.000 0.000 0.264 159 W C 2.418 178.931 176.519 -0.011 0.000 1.229 159 W CA 0.914 58.260 57.345 0.002 0.000 1.208 159 W CB -0.325 29.143 29.460 0.015 0.000 1.127 159 W HN -0.044 nan 8.180 nan 0.000 0.588 160 A N -0.039 122.872 122.820 0.152 0.000 2.067 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 160 A C 1.875 179.458 177.584 -0.001 0.000 1.158 160 A CA 1.135 53.219 52.037 0.078 0.000 0.661 160 A CB -0.258 18.771 19.000 0.048 0.000 0.801 160 A HN 0.045 nan 8.150 nan 0.000 0.452 161 K N -0.378 119.990 120.400 -0.054 0.000 2.387 161 K HA 0.274 4.593 4.320 -0.000 0.000 0.198 161 K C -0.391 176.108 176.600 -0.169 0.000 1.022 161 K CA 0.147 56.349 56.287 -0.143 0.000 1.128 161 K CB 0.467 32.881 32.500 -0.143 0.000 0.853 161 K HN 0.283 nan 8.250 nan 0.000 0.523 162 V N 1.501 121.354 119.914 -0.101 0.000 2.513 162 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 162 V C -0.139 175.972 176.094 0.028 0.000 1.035 162 V CA -0.924 61.320 62.300 -0.094 0.000 0.889 162 V CB 2.260 33.944 31.823 -0.233 0.000 0.988 162 V HN -0.235 nan 8.190 nan 0.000 0.440 163 V N 5.271 125.208 119.914 0.039 0.000 2.656 163 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 163 V C -0.501 175.655 176.094 0.103 0.000 1.051 163 V CA -0.585 61.783 62.300 0.113 0.000 0.893 163 V CB 2.113 34.039 31.823 0.172 0.000 0.999 163 V HN 0.586 nan 8.190 nan 0.000 0.426 164 I N 3.574 124.215 120.570 0.119 0.000 2.359 164 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 164 I C 0.357 176.517 176.117 0.072 0.000 0.987 164 I CA -0.311 61.047 61.300 0.096 0.000 1.225 164 I CB 1.650 39.719 38.000 0.114 0.000 1.366 164 I HN 0.721 nan 8.210 nan 0.000 0.466 165 A N 6.883 129.741 122.820 0.063 0.000 2.291 165 A HA 0.435 4.755 4.320 -0.000 0.000 0.311 165 A C -1.228 176.375 177.584 0.032 0.000 1.224 165 A CA -0.485 51.583 52.037 0.051 0.000 0.821 165 A CB 0.558 19.586 19.000 0.047 0.000 1.172 165 A HN 0.565 nan 8.150 nan 0.000 0.494 166 Y N 2.446 122.711 120.300 -0.059 0.000 2.404 166 Y HA 0.481 5.031 4.550 -0.000 0.000 0.344 166 Y C -0.267 175.593 175.900 -0.066 0.000 0.970 166 Y CA -0.558 57.519 58.100 -0.038 0.000 1.180 166 Y CB 0.715 39.161 38.460 -0.025 0.000 1.138 166 Y HN 0.672 nan 8.280 nan 0.000 0.510 167 E N 8.387 128.118 120.200 -0.782 0.000 2.279 167 E HA 0.276 4.625 4.350 -0.000 0.000 0.252 167 E C -2.843 173.272 176.600 -0.809 0.000 0.894 167 E CA -2.361 53.567 56.400 -0.786 0.000 0.785 167 E CB 1.507 30.910 29.700 -0.494 0.000 1.237 167 E HN 0.482 nan 8.360 nan 0.000 0.418 168 P HA -0.076 nan 4.420 nan 0.000 0.263 168 P C 0.986 177.843 177.300 -0.739 0.000 1.195 168 P CA 0.050 62.611 63.100 -0.899 0.000 0.762 168 P CB 0.787 31.578 31.700 -1.516 0.000 0.799 169 V N 4.108 123.791 119.914 -0.386 0.000 2.568 169 V HA -0.195 3.925 4.120 -0.000 0.000 0.253 169 V C 1.705 177.719 176.094 -0.133 0.000 1.072 169 V CA 1.580 63.773 62.300 -0.178 0.000 1.084 169 V CB -1.225 30.567 31.823 -0.052 0.000 0.676 169 V HN 0.764 nan 8.190 nan 0.000 0.469 170 W N -0.037 121.239 121.300 -0.040 0.000 2.937 170 W HA 0.371 5.031 4.660 -0.000 0.000 0.245 170 W C 1.708 178.231 176.519 0.005 0.000 1.306 170 W CA 0.586 57.914 57.345 -0.028 0.000 1.470 170 W CB -0.515 28.934 29.460 -0.018 0.000 1.132 170 W HN 0.290 nan 8.180 nan 0.000 0.675 171 A N 1.115 123.725 122.820 -0.350 0.000 2.140 171 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 171 A C 0.946 178.468 177.584 -0.104 0.000 1.181 171 A CA -0.160 51.738 52.037 -0.232 0.000 0.824 171 A CB -0.462 18.212 19.000 -0.543 0.000 0.879 171 A HN 0.165 nan 8.150 nan 0.000 0.480 172 I N 1.024 121.521 120.570 -0.123 0.000 2.483 172 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 172 I C 1.508 177.650 176.117 0.040 0.000 1.112 172 I CA 0.895 62.170 61.300 -0.042 0.000 1.350 172 I CB 0.023 38.004 38.000 -0.032 0.000 1.419 172 I HN 0.434 nan 8.210 nan 0.000 0.523 173 G N 4.280 113.108 108.800 0.048 0.000 2.184 173 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 173 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 173 G C 0.931 175.871 174.900 0.067 0.000 0.975 173 G CA 0.849 45.988 45.100 0.064 0.000 0.642 173 G HN 0.674 nan 8.290 nan 0.000 0.536 174 T N -2.853 111.745 114.554 0.074 0.000 3.051 174 T HA 0.429 4.779 4.350 -0.000 0.000 0.255 174 T C 2.478 177.231 174.700 0.088 0.000 1.085 174 T CA 1.743 63.895 62.100 0.087 0.000 1.109 174 T CB 0.299 69.240 68.868 0.120 0.000 0.921 174 T HN 2.187 nan 8.240 nan 0.000 0.488 175 G N 1.440 110.293 108.800 0.088 0.000 2.175 175 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 175 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 175 G C 0.052 175.022 174.900 0.116 0.000 0.982 175 G CA 0.200 45.352 45.100 0.086 0.000 0.641 175 G HN 0.831 nan 8.290 nan 0.000 0.527 176 K N 1.427 121.925 120.400 0.163 0.000 2.296 176 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 176 K C 0.581 177.364 176.600 0.305 0.000 1.088 176 K CA -0.574 55.861 56.287 0.247 0.000 0.980 176 K CB 0.616 33.309 32.500 0.321 0.000 1.430 176 K HN 0.103 nan 8.250 nan 0.000 0.441 177 V N 2.773 122.830 119.914 0.238 0.000 3.003 177 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 177 V C 0.829 177.104 176.094 0.302 0.000 1.078 177 V CA -0.694 61.748 62.300 0.236 0.000 1.083 177 V CB 1.140 33.063 31.823 0.167 0.000 1.039 177 V HN 0.878 nan 8.190 nan 0.000 0.481 178 A N 2.359 125.321 122.820 0.236 0.000 2.296 178 A HA 0.612 4.932 4.320 -0.000 0.000 0.264 178 A C 0.587 178.213 177.584 0.070 0.000 1.097 178 A CA 0.154 52.343 52.037 0.254 0.000 0.811 178 A CB 0.175 19.258 19.000 0.138 0.000 1.072 178 A HN 1.069 nan 8.150 nan 0.000 0.495 179 T N -1.844 112.761 114.554 0.085 0.000 2.918 179 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 179 T C -2.170 172.498 174.700 -0.054 0.000 1.001 179 T CA -1.596 60.513 62.100 0.016 0.000 1.041 179 T CB 1.083 69.975 68.868 0.041 0.000 1.028 179 T HN 0.281 nan 8.240 nan 0.000 0.511 180 P HA -0.134 nan 4.420 nan 0.000 0.218 180 P C 1.329 178.584 177.300 -0.075 0.000 1.146 180 P CA 1.143 64.191 63.100 -0.087 0.000 0.813 180 P CB 0.051 31.721 31.700 -0.050 0.000 0.778 181 Q N -1.004 118.775 119.800 -0.034 0.000 2.096 181 Q HA -0.093 4.247 4.340 -0.000 0.000 0.197 181 Q C 2.287 178.288 176.000 0.002 0.000 0.964 181 Q CA 1.310 57.103 55.803 -0.016 0.000 0.838 181 Q CB -0.795 27.943 28.738 0.000 0.000 0.906 181 Q HN 0.376 nan 8.270 nan 0.000 0.444 182 Q N 0.145 119.966 119.800 0.037 0.000 2.050 182 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 182 Q C 2.150 178.206 176.000 0.094 0.000 0.980 182 Q CA 1.404 57.270 55.803 0.105 0.000 0.840 182 Q CB -0.330 28.535 28.738 0.211 0.000 0.898 182 Q HN 0.426 nan 8.270 nan 0.000 0.424 183 A N 1.024 123.853 122.820 0.015 0.000 1.858 183 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 183 A C 2.086 179.593 177.584 -0.128 0.000 1.190 183 A CA 1.855 53.873 52.037 -0.031 0.000 0.617 183 A CB -0.720 18.063 19.000 -0.361 0.000 0.827 183 A HN 0.303 nan 8.150 nan 0.000 0.443 184 Q N 0.063 119.769 119.800 -0.155 0.000 2.135 184 Q HA -0.209 4.130 4.340 -0.000 0.000 0.204 184 Q C 1.872 177.853 176.000 -0.033 0.000 0.981 184 Q CA 2.418 58.148 55.803 -0.121 0.000 0.856 184 Q CB -0.395 28.285 28.738 -0.097 0.000 0.902 184 Q HN 0.769 nan 8.270 nan 0.000 0.425 185 E N -1.113 119.077 120.200 -0.018 0.000 2.047 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 185 E C 1.782 178.370 176.600 -0.020 0.000 0.987 185 E CA 0.940 57.337 56.400 -0.005 0.000 0.799 185 E CB -0.245 29.459 29.700 0.008 0.000 0.752 185 E HN 0.469 nan 8.360 nan 0.000 0.449 186 A N 0.733 123.512 122.820 -0.068 0.000 1.877 186 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 186 A C 1.918 179.421 177.584 -0.135 0.000 1.186 186 A CA 1.600 53.492 52.037 -0.241 0.000 0.620 186 A CB -0.937 17.610 19.000 -0.757 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 H N -0.815 118.147 119.070 -0.179 0.000 2.353 187 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 187 H C 2.573 177.879 175.328 -0.037 0.000 1.090 187 H CA 1.004 57.013 56.048 -0.066 0.000 1.327 187 H CB -0.035 29.728 29.762 0.001 0.000 1.383 187 H HN 0.568 nan 8.280 nan 0.000 0.508 188 A N 1.216 124.093 122.820 0.095 0.000 1.933 188 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 188 A C 2.406 180.012 177.584 0.036 0.000 1.175 188 A CA 1.212 53.277 52.037 0.047 0.000 0.628 188 A CB -0.651 18.362 19.000 0.022 0.000 0.814 188 A HN 0.292 nan 8.150 nan 0.000 0.444 189 L N -0.061 121.177 121.223 0.024 0.000 2.017 189 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 189 L C 2.246 179.159 176.870 0.071 0.000 1.073 189 L CA 1.841 56.702 54.840 0.035 0.000 0.745 189 L CB -0.429 41.633 42.059 0.004 0.000 0.894 189 L HN 0.426 nan 8.230 nan 0.000 0.432 190 I N -0.689 119.901 120.570 0.033 0.000 2.163 190 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 190 I C 2.761 178.946 176.117 0.114 0.000 1.085 190 I CA 1.570 62.910 61.300 0.066 0.000 1.347 190 I CB -0.402 37.593 38.000 -0.008 0.000 1.044 190 I HN 0.273 nan 8.210 nan 0.000 0.408 191 R N 0.500 121.036 120.500 0.061 0.000 2.081 191 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 191 R C 2.479 178.791 176.300 0.021 0.000 1.131 191 R CA 1.807 57.927 56.100 0.034 0.000 0.960 191 R CB -0.090 30.223 30.300 0.022 0.000 0.856 191 R HN 0.257 nan 8.270 nan 0.000 0.436 192 S N -0.143 115.583 115.700 0.042 0.000 2.359 192 S HA -0.199 4.270 4.470 -0.000 0.000 0.224 192 S C 1.215 175.821 174.600 0.009 0.000 1.035 192 S CA 1.410 59.620 58.200 0.018 0.000 1.018 192 S CB -0.453 62.770 63.200 0.037 0.000 0.876 192 S HN 0.533 nan 8.310 nan 0.000 0.448 193 W N 2.184 123.451 121.300 -0.054 0.000 2.335 193 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 193 W C 2.079 178.543 176.519 -0.092 0.000 1.213 193 W CA 1.310 58.623 57.345 -0.053 0.000 1.274 193 W CB -0.626 28.817 29.460 -0.029 0.000 1.148 193 W HN 0.008 nan 8.180 nan 0.000 0.498 194 V N -0.261 119.687 119.914 0.057 0.000 2.295 194 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 194 V C 2.454 178.350 176.094 -0.331 0.000 1.049 194 V CA 2.161 64.345 62.300 -0.194 0.000 1.024 194 V CB -1.388 30.305 31.823 -0.217 0.000 0.648 194 V HN 0.308 nan 8.190 nan 0.000 0.447 195 S N 0.615 116.182 115.700 -0.221 0.000 2.359 195 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 195 S C 2.244 176.703 174.600 -0.236 0.000 1.035 195 S CA 2.253 60.332 58.200 -0.201 0.000 1.018 195 S CB -0.346 62.777 63.200 -0.128 0.000 0.876 195 S HN 0.821 nan 8.310 nan 0.000 0.448 196 S N -0.054 115.483 115.700 -0.272 0.000 2.436 196 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 196 S C 1.868 176.239 174.600 -0.383 0.000 1.014 196 S CA 0.339 58.369 58.200 -0.284 0.000 0.950 196 S CB -0.217 62.834 63.200 -0.247 0.000 0.784 196 S HN 0.298 nan 8.310 nan 0.000 0.504 197 K N 0.380 120.424 120.400 -0.592 0.000 2.242 197 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 197 K C 1.518 177.867 176.600 -0.418 0.000 1.050 197 K CA 0.548 56.447 56.287 -0.647 0.000 0.981 197 K CB 0.042 31.758 32.500 -1.308 0.000 0.795 197 K HN 0.390 nan 8.250 nan 0.000 0.477 198 I N -1.336 118.990 120.570 -0.407 0.000 3.443 198 I HA 0.206 4.376 4.170 -0.000 0.000 0.277 198 I C 0.971 176.939 176.117 -0.249 0.000 1.169 198 I CA 0.479 61.588 61.300 -0.318 0.000 1.419 198 I CB -0.075 37.619 38.000 -0.510 0.000 1.331 198 I HN 0.036 nan 8.210 nan 0.000 0.458 199 G N 0.088 108.732 108.800 -0.260 0.000 2.368 199 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 199 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 199 G C 0.107 174.903 174.900 -0.172 0.000 1.590 199 G CA -0.128 44.862 45.100 -0.183 0.000 0.938 199 G HN 0.155 nan 8.290 nan 0.000 0.675 200 A N 0.307 123.052 122.820 -0.124 0.000 2.016 200 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 200 A C 2.065 179.599 177.584 -0.083 0.000 1.162 200 A CA 2.242 54.218 52.037 -0.100 0.000 0.662 200 A CB -0.378 18.576 19.000 -0.076 0.000 0.812 200 A HN 0.910 nan 8.150 nan 0.000 0.450 201 D N 0.427 120.781 120.400 -0.077 0.000 2.097 201 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 201 D C 1.842 178.107 176.300 -0.059 0.000 0.989 201 D CA 1.678 55.646 54.000 -0.054 0.000 0.827 201 D CB -1.107 39.667 40.800 -0.042 0.000 0.966 201 D HN 0.215 nan 8.370 nan 0.000 0.456 202 V N 1.813 121.668 119.914 -0.098 0.000 2.261 202 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 202 V C 2.954 178.972 176.094 -0.126 0.000 1.047 202 V CA 2.069 64.297 62.300 -0.120 0.000 1.015 202 V CB -1.112 30.556 31.823 -0.258 0.000 0.642 202 V HN 0.386 nan 8.190 nan 0.000 0.446 203 A N 0.414 123.135 122.820 -0.165 0.000 1.986 203 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 203 A C 2.338 179.889 177.584 -0.056 0.000 1.171 203 A CA 2.174 54.135 52.037 -0.127 0.000 0.640 203 A CB -1.110 17.814 19.000 -0.127 0.000 0.811 203 A HN 0.579 nan 8.150 nan 0.000 0.451 204 G N -1.270 107.503 108.800 -0.044 0.000 2.430 204 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 204 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 204 G C 1.372 176.275 174.900 0.005 0.000 1.146 204 G CA 0.694 45.784 45.100 -0.017 0.000 0.793 204 G HN 0.453 nan 8.290 nan 0.000 0.537 205 E N -0.255 119.950 120.200 0.009 0.000 2.216 205 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 205 E C 0.799 177.435 176.600 0.060 0.000 0.988 205 E CA -0.291 56.130 56.400 0.035 0.000 0.834 205 E CB -0.168 29.555 29.700 0.039 0.000 0.772 205 E HN 0.301 nan 8.360 nan 0.000 0.479 206 L N 2.271 123.530 121.223 0.059 0.000 2.584 206 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 206 L C -0.013 176.915 176.870 0.096 0.000 1.195 206 L CA 0.481 55.380 54.840 0.099 0.000 0.920 206 L CB 0.234 42.346 42.059 0.088 0.000 1.173 206 L HN -0.259 nan 8.230 nan 0.000 0.489 207 R N 5.296 125.866 120.500 0.117 0.000 2.254 207 R HA 0.574 4.914 4.340 -0.000 0.000 0.318 207 R C -0.889 175.476 176.300 0.109 0.000 1.031 207 R CA 0.024 56.191 56.100 0.112 0.000 0.905 207 R CB 0.635 31.010 30.300 0.125 0.000 1.050 207 R HN 0.606 nan 8.270 nan 0.000 0.456 208 I N 5.624 126.250 120.570 0.093 0.000 2.439 208 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 208 I C -0.531 175.654 176.117 0.112 0.000 1.023 208 I CA -0.553 60.762 61.300 0.024 0.000 1.100 208 I CB 1.070 39.006 38.000 -0.106 0.000 1.238 208 I HN 0.294 nan 8.210 nan 0.000 0.445 209 L N 5.289 126.588 121.223 0.127 0.000 2.375 209 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 209 L C -0.797 176.300 176.870 0.378 0.000 1.058 209 L CA -0.992 53.982 54.840 0.223 0.000 0.803 209 L CB 1.045 43.185 42.059 0.136 0.000 1.212 209 L HN 0.434 nan 8.230 nan 0.000 0.451 210 Y N 0.105 120.636 120.300 0.386 0.000 2.377 210 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 210 Y C -0.091 176.005 175.900 0.326 0.000 1.011 210 Y CA -0.706 57.658 58.100 0.440 0.000 1.093 210 Y CB 1.909 40.638 38.460 0.449 0.000 1.201 210 Y HN 0.524 nan 8.280 nan 0.000 0.455 211 G N 1.847 110.045 108.800 -1.003 0.000 2.662 211 G HA2 0.549 4.509 3.960 -0.000 0.000 0.302 211 G HA3 0.549 4.509 3.960 -0.000 0.000 0.302 211 G C -0.746 173.573 174.900 -0.969 0.000 1.389 211 G CA -0.662 44.013 45.100 -0.708 0.000 0.998 211 G HN 1.402 nan 8.290 nan 0.000 0.502 212 G N -0.045 108.438 108.800 -0.529 0.000 2.246 212 G HA2 0.426 4.386 3.960 -0.000 0.000 0.196 212 G HA3 0.426 4.386 3.960 -0.000 0.000 0.196 212 G C 0.300 175.188 174.900 -0.021 0.000 2.264 212 G CA 0.273 45.194 45.100 -0.297 0.000 1.089 212 G HN 1.741 nan 8.290 nan 0.000 0.599 213 S N -1.835 113.868 115.700 0.005 0.000 3.635 213 S HA -0.210 4.260 4.470 -0.000 0.000 0.328 213 S C 0.969 175.618 174.600 0.082 0.000 1.135 213 S CA 0.744 58.982 58.200 0.062 0.000 0.942 213 S CB -1.351 61.900 63.200 0.084 0.000 0.930 213 S HN 1.644 nan 8.310 nan 0.000 0.512 214 V N 2.441 122.394 119.914 0.066 0.000 2.715 214 V HA 0.484 4.603 4.120 -0.000 0.000 0.299 214 V C 0.493 176.574 176.094 -0.022 0.000 1.054 214 V CA 0.270 62.571 62.300 0.003 0.000 1.077 214 V CB 1.203 32.971 31.823 -0.092 0.000 0.972 214 V HN 0.800 nan 8.190 nan 0.000 0.484 215 N N 2.228 120.890 118.700 -0.063 0.000 2.853 215 N HA 0.422 5.162 4.740 -0.000 0.000 0.258 215 N C 0.733 176.207 175.510 -0.061 0.000 1.444 215 N CA -0.169 52.866 53.050 -0.024 0.000 0.837 215 N CB 1.054 39.548 38.487 0.012 0.000 1.489 215 N HN 0.438 nan 8.380 nan 0.000 0.529 216 G N -0.214 108.576 108.800 -0.017 0.000 2.450 216 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 216 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 216 G C 0.803 175.688 174.900 -0.026 0.000 1.130 216 G CA 1.085 46.172 45.100 -0.022 0.000 0.760 216 G HN 0.612 nan 8.290 nan 0.000 0.557 217 K N 1.027 121.418 120.400 -0.014 0.000 2.167 217 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 217 K C 2.023 178.615 176.600 -0.014 0.000 1.052 217 K CA 1.256 57.539 56.287 -0.007 0.000 0.956 217 K CB -0.109 32.394 32.500 0.005 0.000 0.735 217 K HN 0.525 nan 8.250 nan 0.000 0.451 218 N N 0.197 118.878 118.700 -0.031 0.000 2.356 218 N HA 0.117 4.856 4.740 -0.000 0.000 0.178 218 N C 1.472 176.944 175.510 -0.064 0.000 1.075 218 N CA 0.675 53.705 53.050 -0.033 0.000 0.889 218 N CB -0.165 38.311 38.487 -0.017 0.000 0.999 218 N HN 0.052 nan 8.380 nan 0.000 0.464 219 A N 1.678 124.408 122.820 -0.150 0.000 1.869 219 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 219 A C 2.293 179.946 177.584 0.115 0.000 1.203 219 A CA 1.488 53.368 52.037 -0.262 0.000 0.638 219 A CB -0.658 18.110 19.000 -0.387 0.000 0.831 219 A HN 0.158 nan 8.150 nan 0.000 0.450 220 R N -0.514 120.052 120.500 0.110 0.000 2.096 220 R HA -0.121 4.218 4.340 -0.000 0.000 0.240 220 R C 2.302 178.707 176.300 0.174 0.000 1.139 220 R CA 2.170 58.375 56.100 0.176 0.000 0.952 220 R CB -1.520 28.835 30.300 0.092 0.000 0.854 220 R HN 0.663 nan 8.270 nan 0.000 0.436 221 T N 1.622 116.235 114.554 0.099 0.000 2.746 221 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 221 T C 2.076 176.819 174.700 0.072 0.000 1.039 221 T CA 1.148 63.285 62.100 0.062 0.000 1.142 221 T CB -0.222 68.662 68.868 0.027 0.000 0.866 221 T HN 0.158 nan 8.240 nan 0.000 0.444 222 L N -0.592 120.702 121.223 0.118 0.000 2.046 222 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 222 L C 2.447 179.443 176.870 0.210 0.000 1.077 222 L CA 1.450 56.374 54.840 0.140 0.000 0.747 222 L CB -0.473 41.724 42.059 0.229 0.000 0.896 222 L HN 0.227 nan 8.230 nan 0.000 0.432 223 Y N 0.715 121.184 120.300 0.282 0.000 2.293 223 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 223 Y C 2.593 178.514 175.900 0.035 0.000 1.137 223 Y CA 1.365 59.549 58.100 0.141 0.000 1.202 223 Y CB -0.184 38.396 38.460 0.201 0.000 0.990 223 Y HN 0.222 nan 8.280 nan 0.000 0.537 224 Q N -0.045 119.754 119.800 -0.001 0.000 2.364 224 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 224 Q C 0.372 176.282 176.000 -0.149 0.000 0.977 224 Q CA 0.462 56.219 55.803 -0.076 0.000 0.885 224 Q CB -0.108 28.632 28.738 0.004 0.000 0.941 224 Q HN 0.417 nan 8.270 nan 0.000 0.464 225 Q N 0.476 120.180 119.800 -0.160 0.000 2.395 225 Q HA -0.057 4.283 4.340 -0.000 0.000 0.271 225 Q C 0.786 176.672 176.000 -0.191 0.000 1.026 225 Q CA 0.449 56.158 55.803 -0.156 0.000 0.900 225 Q CB 0.400 29.040 28.738 -0.164 0.000 1.266 225 Q HN 0.257 nan 8.270 nan 0.000 0.430 226 R N 1.898 122.321 120.500 -0.129 0.000 2.117 226 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 226 R C -0.175 176.065 176.300 -0.101 0.000 1.143 226 R CA 2.124 58.160 56.100 -0.108 0.000 0.968 226 R CB 0.283 30.544 30.300 -0.065 0.000 0.863 226 R HN 0.620 nan 8.270 nan 0.000 0.444 227 D N -0.749 119.603 120.400 -0.081 0.000 2.402 227 D HA 0.119 4.759 4.640 -0.000 0.000 0.216 227 D C -0.926 175.420 176.300 0.076 0.000 1.128 227 D CA -0.105 53.896 54.000 0.002 0.000 0.833 227 D CB 1.161 42.004 40.800 0.071 0.000 0.971 227 D HN -0.080 nan 8.370 nan 0.000 0.503 228 V N 1.522 121.374 119.914 -0.102 0.000 2.406 228 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 228 V C 0.365 176.378 176.094 -0.135 0.000 1.043 228 V CA -0.362 61.889 62.300 -0.081 0.000 0.915 228 V CB 1.190 32.874 31.823 -0.231 0.000 0.988 228 V HN 0.148 nan 8.190 nan 0.000 0.466 229 N N 3.729 122.462 118.700 0.056 0.000 2.328 229 N HA 0.534 5.273 4.740 -0.000 0.000 0.247 229 N C 0.390 175.967 175.510 0.113 0.000 1.165 229 N CA 0.214 53.325 53.050 0.100 0.000 0.873 229 N CB 0.967 39.516 38.487 0.103 0.000 1.125 229 N HN 0.930 nan 8.380 nan 0.000 0.513 230 G N 0.297 109.041 108.800 -0.094 0.000 2.334 230 G HA2 0.082 4.042 3.960 -0.000 0.000 0.315 230 G HA3 0.082 4.042 3.960 -0.000 0.000 0.315 230 G C -1.895 172.621 174.900 -0.639 0.000 1.284 230 G CA -1.073 43.752 45.100 -0.458 0.000 0.985 230 G HN 0.056 nan 8.290 nan 0.000 0.504 231 F N -1.040 119.009 119.950 0.166 0.000 2.599 231 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 231 F C -0.251 175.608 175.800 0.098 0.000 1.076 231 F CA -1.048 57.044 58.000 0.153 0.000 0.937 231 F CB 2.149 41.245 39.000 0.161 0.000 1.282 231 F HN 0.507 nan 8.300 nan 0.000 0.460 232 L N 3.196 124.565 121.223 0.244 0.000 2.280 232 L HA 0.781 5.121 4.340 -0.000 0.000 0.287 232 L C -1.208 175.745 176.870 0.138 0.000 1.023 232 L CA -0.639 54.287 54.840 0.143 0.000 0.819 232 L CB 1.051 43.161 42.059 0.084 0.000 1.212 232 L HN 0.406 nan 8.230 nan 0.000 0.420 233 V N 5.636 125.646 119.914 0.160 0.000 2.459 233 V HA 0.708 4.827 4.120 -0.000 0.000 0.295 233 V C 0.667 176.812 176.094 0.085 0.000 1.029 233 V CA 0.101 62.489 62.300 0.146 0.000 0.874 233 V CB 0.947 32.938 31.823 0.281 0.000 0.985 233 V HN 0.862 nan 8.190 nan 0.000 0.438 234 G N 2.825 111.674 108.800 0.083 0.000 2.651 234 G HA2 0.253 4.213 3.960 -0.000 0.000 0.226 234 G HA3 0.253 4.213 3.960 -0.000 0.000 0.226 234 G C 1.387 176.341 174.900 0.090 0.000 1.542 234 G CA 0.728 45.877 45.100 0.082 0.000 0.868 234 G HN 0.891 nan 8.290 nan 0.000 0.588 235 G N 1.199 110.043 108.800 0.073 0.000 2.491 235 G HA2 0.011 3.971 3.960 -0.000 0.000 0.218 235 G HA3 0.011 3.971 3.960 -0.000 0.000 0.218 235 G C 1.980 176.925 174.900 0.074 0.000 1.180 235 G CA 1.876 47.013 45.100 0.060 0.000 0.774 235 G HN 0.799 nan 8.290 nan 0.000 0.562 236 A N 0.791 123.671 122.820 0.101 0.000 2.172 236 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 236 A C 2.539 180.249 177.584 0.209 0.000 1.154 236 A CA 2.025 54.146 52.037 0.140 0.000 0.701 236 A CB -0.441 18.644 19.000 0.141 0.000 0.789 236 A HN 0.759 nan 8.150 nan 0.000 0.465 237 S N -1.203 114.595 115.700 0.162 0.000 2.562 237 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 237 S C 1.242 175.986 174.600 0.240 0.000 0.975 237 S CA 0.394 58.633 58.200 0.066 0.000 0.918 237 S CB -0.134 62.959 63.200 -0.179 0.000 0.772 237 S HN 0.211 nan 8.310 nan 0.000 0.531 238 L N 0.695 121.982 121.223 0.107 0.000 2.592 238 L HA 0.477 4.817 4.340 -0.000 0.000 0.227 238 L C 0.406 177.249 176.870 -0.045 0.000 1.127 238 L CA 0.807 55.593 54.840 -0.090 0.000 0.884 238 L CB -0.867 41.090 42.059 -0.170 0.000 1.065 238 L HN 0.322 nan 8.230 nan 0.000 0.457 239 K N -0.031 120.417 120.400 0.079 0.000 2.295 239 K HA 0.365 4.685 4.320 -0.000 0.000 0.239 239 K C -1.617 175.097 176.600 0.190 0.000 0.991 239 K CA -1.669 54.668 56.287 0.083 0.000 0.845 239 K CB 1.334 33.881 32.500 0.078 0.000 1.197 239 K HN -0.341 nan 8.250 nan 0.000 0.441 240 P HA -0.183 nan 4.420 nan 0.000 0.230 240 P C 0.323 177.764 177.300 0.235 0.000 1.158 240 P CA 1.088 64.310 63.100 0.204 0.000 0.769 240 P CB 0.121 31.883 31.700 0.104 0.000 0.807 241 E N -1.130 119.186 120.200 0.193 0.000 2.478 241 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 241 E C 1.562 178.278 176.600 0.195 0.000 1.046 241 E CA 0.026 56.518 56.400 0.153 0.000 0.870 241 E CB -0.960 28.804 29.700 0.105 0.000 0.818 241 E HN 0.092 nan 8.360 nan 0.000 0.527 242 F N 1.582 121.624 119.950 0.153 0.000 2.269 242 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 242 F C 1.833 177.687 175.800 0.089 0.000 1.082 242 F CA 0.851 58.935 58.000 0.139 0.000 1.360 242 F CB -0.073 39.079 39.000 0.254 0.000 1.041 242 F HN -0.099 nan 8.300 nan 0.000 0.512 243 V N 0.410 120.388 119.914 0.106 0.000 2.343 243 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 243 V C 2.062 178.107 176.094 -0.081 0.000 1.051 243 V CA 2.211 64.504 62.300 -0.011 0.000 1.036 243 V CB -0.645 31.258 31.823 0.134 0.000 0.654 243 V HN 0.267 nan 8.190 nan 0.000 0.451 244 D N -0.025 120.357 120.400 -0.029 0.000 2.178 244 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 244 D C 2.062 178.311 176.300 -0.086 0.000 0.974 244 D CA 1.230 55.209 54.000 -0.035 0.000 0.841 244 D CB -0.102 40.696 40.800 -0.003 0.000 0.953 244 D HN 0.410 nan 8.370 nan 0.000 0.478 245 I N 0.725 121.206 120.570 -0.149 0.000 2.315 245 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 245 I C 2.373 178.369 176.117 -0.203 0.000 1.117 245 I CA 0.683 61.872 61.300 -0.186 0.000 1.404 245 I CB -0.108 37.765 38.000 -0.211 0.000 1.071 245 I HN -0.069 nan 8.210 nan 0.000 0.419 246 I N 0.472 120.813 120.570 -0.381 0.000 2.252 246 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 246 I C 2.348 178.407 176.117 -0.097 0.000 1.102 246 I CA 1.012 62.110 61.300 -0.337 0.000 1.385 246 I CB -0.342 37.374 38.000 -0.472 0.000 1.064 246 I HN 0.094 nan 8.210 nan 0.000 0.414 247 K N 1.100 121.465 120.400 -0.058 0.000 2.280 247 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 247 K C 1.983 178.546 176.600 -0.063 0.000 1.047 247 K CA 1.214 57.514 56.287 0.022 0.000 0.942 247 K CB -0.543 31.960 32.500 0.005 0.000 0.739 247 K HN 0.309 nan 8.250 nan 0.000 0.457 248 A N 1.107 123.887 122.820 -0.066 0.000 2.209 248 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 248 A C 1.671 179.112 177.584 -0.238 0.000 1.158 248 A CA 1.552 53.558 52.037 -0.052 0.000 0.742 248 A CB -0.657 18.377 19.000 0.056 0.000 0.790 248 A HN 0.393 nan 8.150 nan 0.000 0.472 249 T N -2.432 111.858 114.554 -0.440 0.000 3.206 249 T HA 0.255 4.605 4.350 -0.000 0.000 0.253 249 T C 0.584 174.847 174.700 -0.727 0.000 1.042 249 T CA -0.291 61.178 62.100 -1.051 0.000 0.931 249 T CB -0.212 68.250 68.868 -0.677 0.000 1.029 249 T HN 0.542 nan 8.240 nan 0.000 0.564 250 Q N 0.000 119.412 119.800 -0.647 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.400 55.803 -0.671 0.000 1.022 250 Q CB 0.000 28.439 28.738 -0.498 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481