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 3n59_1_R DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 4 I N 2.841 123.409 120.570 -0.003 0.000 2.331 4 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 4 I C -0.009 176.104 176.117 -0.006 0.000 0.998 4 I CA -1.214 60.080 61.300 -0.009 0.000 1.267 4 I CB 1.727 39.719 38.000 -0.013 0.000 1.386 4 I HN 0.471 nan 8.210 nan 0.000 0.476 5 V N 6.294 126.201 119.914 -0.011 0.000 2.459 5 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 5 V C -0.145 175.934 176.094 -0.025 0.000 1.029 5 V CA -0.852 61.445 62.300 -0.005 0.000 0.874 5 V CB 1.684 33.511 31.823 0.008 0.000 0.985 5 V HN 0.625 nan 8.190 nan 0.000 0.438 6 N N 3.472 122.157 118.700 -0.024 0.000 2.439 6 N HA 0.353 5.093 4.740 -0.000 0.000 0.249 6 N C -0.701 174.789 175.510 -0.035 0.000 1.003 6 N CA -0.201 52.816 53.050 -0.054 0.000 0.942 6 N CB 2.062 40.516 38.487 -0.055 0.000 1.115 6 N HN 0.396 nan 8.380 nan 0.000 0.505 7 V N 4.429 124.310 119.914 -0.055 0.000 2.348 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.270 7 V C 0.466 176.535 176.094 -0.041 0.000 1.037 7 V CA -0.520 61.773 62.300 -0.011 0.000 0.872 7 V CB 0.437 32.249 31.823 -0.019 0.000 1.002 7 V HN 0.457 nan 8.190 nan 0.000 0.464 8 I N 5.192 125.776 120.570 0.024 0.000 2.389 8 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 8 I C -0.269 175.925 176.117 0.127 0.000 0.999 8 I CA -0.359 60.970 61.300 0.049 0.000 1.129 8 I CB 1.562 39.628 38.000 0.110 0.000 1.288 8 I HN 0.487 nan 8.210 nan 0.000 0.444 9 N N 4.354 123.144 118.700 0.150 0.000 2.400 9 N HA 0.472 5.212 4.740 -0.000 0.000 0.288 9 N C 0.103 175.698 175.510 0.141 0.000 1.024 9 N CA -0.199 52.948 53.050 0.163 0.000 0.894 9 N CB 2.355 40.959 38.487 0.195 0.000 1.173 9 N HN 0.757 nan 8.380 nan 0.000 0.487 10 G N 1.402 110.264 108.800 0.103 0.000 2.543 10 G HA2 0.370 4.330 3.960 -0.000 0.000 0.267 10 G HA3 0.370 4.330 3.960 -0.000 0.000 0.267 10 G C -2.554 172.375 174.900 0.049 0.000 1.406 10 G CA -1.107 44.037 45.100 0.073 0.000 1.048 10 G HN 0.289 nan 8.290 nan 0.000 0.548 11 P HA 0.032 nan 4.420 nan 0.000 0.263 11 P C 0.025 177.347 177.300 0.036 0.000 1.175 11 P CA 0.491 63.607 63.100 0.026 0.000 0.761 11 P CB 0.356 32.074 31.700 0.029 0.000 0.794 12 N N 0.389 119.103 118.700 0.022 0.000 2.955 12 N HA -0.188 4.552 4.740 -0.000 0.000 0.230 12 N C 0.737 176.266 175.510 0.031 0.000 0.891 12 N CA 0.997 54.064 53.050 0.029 0.000 1.002 12 N CB -1.710 36.806 38.487 0.048 0.000 1.063 12 N HN 0.355 nan 8.380 nan 0.000 0.601 13 L N 0.474 121.714 121.223 0.027 0.000 2.478 13 L HA 0.080 4.420 4.340 -0.000 0.000 0.223 13 L C 2.378 179.239 176.870 -0.015 0.000 1.140 13 L CA 1.235 56.104 54.840 0.049 0.000 0.842 13 L CB -0.198 41.918 42.059 0.095 0.000 0.953 13 L HN 0.309 nan 8.230 nan 0.000 0.452 14 G N -0.526 108.205 108.800 -0.115 0.000 2.534 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 14 G C 1.532 176.418 174.900 -0.024 0.000 1.128 14 G CA -0.044 44.958 45.100 -0.163 0.000 0.784 14 G HN 0.157 nan 8.290 nan 0.000 0.542 15 R N -0.094 120.409 120.500 0.005 0.000 2.320 15 R HA 0.234 4.574 4.340 -0.000 0.000 0.211 15 R C 0.464 176.790 176.300 0.043 0.000 0.931 15 R CA -0.382 55.733 56.100 0.024 0.000 1.071 15 R CB -0.495 29.819 30.300 0.023 0.000 1.025 15 R HN 0.316 nan 8.270 nan 0.000 0.495 16 L N 0.420 121.681 121.223 0.063 0.000 2.540 16 L HA -0.052 4.288 4.340 -0.000 0.000 0.276 16 L C 1.497 178.400 176.870 0.056 0.000 1.212 16 L CA 1.147 56.031 54.840 0.072 0.000 0.893 16 L CB 0.386 42.505 42.059 0.100 0.000 1.138 16 L HN 0.474 nan 8.230 nan 0.000 0.491 17 G N 3.024 111.852 108.800 0.046 0.000 3.141 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.205 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.205 17 G C 0.191 175.109 174.900 0.030 0.000 1.924 17 G CA -0.026 45.095 45.100 0.035 0.000 1.573 17 G HN 0.671 nan 8.290 nan 0.000 0.591 26 G N -1.760 107.055 108.800 0.026 0.000 3.819 26 G HA2 0.159 4.119 3.960 -0.000 0.000 0.210 26 G HA3 0.159 4.119 3.960 -0.000 0.000 0.210 26 G C 0.299 175.211 174.900 0.020 0.000 1.018 26 G CA 0.977 46.090 45.100 0.020 0.000 0.882 26 G HN 1.307 nan 8.290 nan 0.000 0.377 27 T N 3.287 117.854 114.554 0.021 0.000 2.834 27 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 27 T C 0.844 175.556 174.700 0.020 0.000 0.966 27 T CA 0.822 62.930 62.100 0.014 0.000 1.141 27 T CB 1.155 70.029 68.868 0.010 0.000 0.905 27 T HN 0.733 nan 8.240 nan 0.000 0.535 28 T N 0.182 114.745 114.554 0.014 0.000 2.847 28 T HA 0.193 4.543 4.350 -0.000 0.000 0.279 28 T C 1.265 175.983 174.700 0.030 0.000 0.984 28 T CA -0.766 61.354 62.100 0.034 0.000 0.988 28 T CB 0.848 69.734 68.868 0.031 0.000 1.040 28 T HN 0.682 nan 8.240 nan 0.000 0.528 29 H N 0.419 119.472 119.070 -0.028 0.000 2.389 29 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 29 H C 1.224 176.515 175.328 -0.063 0.000 1.081 29 H CA 2.044 58.061 56.048 -0.052 0.000 1.345 29 H CB -0.057 29.683 29.762 -0.037 0.000 1.393 29 H HN 0.672 nan 8.280 nan 0.000 0.520 30 D N 0.733 121.140 120.400 0.012 0.000 2.104 30 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 30 D C 2.075 178.319 176.300 -0.093 0.000 0.994 30 D CA 1.097 55.075 54.000 -0.037 0.000 0.830 30 D CB -0.261 40.543 40.800 0.006 0.000 0.959 30 D HN 0.587 nan 8.370 nan 0.000 0.452 31 E N -0.023 120.133 120.200 -0.074 0.000 2.106 31 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 31 E C 2.082 178.608 176.600 -0.123 0.000 0.984 31 E CA 0.189 56.544 56.400 -0.076 0.000 0.806 31 E CB -0.045 29.629 29.700 -0.043 0.000 0.750 31 E HN 0.090 nan 8.360 nan 0.000 0.458 32 L N 0.604 121.715 121.223 -0.187 0.000 2.046 32 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 32 L C 2.140 178.814 176.870 -0.326 0.000 1.077 32 L CA 1.388 56.066 54.840 -0.270 0.000 0.747 32 L CB -0.323 41.515 42.059 -0.369 0.000 0.896 32 L HN -0.054 nan 8.230 nan 0.000 0.432 33 V N 0.271 119.958 119.914 -0.378 0.000 2.343 33 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 33 V C 2.841 178.827 176.094 -0.180 0.000 1.051 33 V CA 1.660 63.779 62.300 -0.302 0.000 1.036 33 V CB -1.540 30.123 31.823 -0.267 0.000 0.654 33 V HN 0.619 nan 8.190 nan 0.000 0.451 34 A N -0.199 122.537 122.820 -0.140 0.000 1.902 34 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 34 A C 2.224 179.759 177.584 -0.081 0.000 1.181 34 A CA 1.876 53.858 52.037 -0.091 0.000 0.623 34 A CB -0.532 18.426 19.000 -0.069 0.000 0.818 34 A HN 0.515 nan 8.150 nan 0.000 0.443 35 L N -0.787 120.382 121.223 -0.091 0.000 2.056 35 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 35 L C 2.468 179.299 176.870 -0.064 0.000 1.078 35 L CA 1.122 55.922 54.840 -0.067 0.000 0.749 35 L CB -0.476 41.546 42.059 -0.061 0.000 0.901 35 L HN 0.368 nan 8.230 nan 0.000 0.433 36 I N -0.343 120.167 120.570 -0.100 0.000 2.202 36 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 36 I C 2.465 178.545 176.117 -0.062 0.000 1.091 36 I CA 1.339 62.589 61.300 -0.084 0.000 1.368 36 I CB -0.272 37.643 38.000 -0.142 0.000 1.058 36 I HN 0.254 nan 8.210 nan 0.000 0.410 37 E N 0.381 120.536 120.200 -0.075 0.000 2.110 37 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 37 E C 2.300 178.876 176.600 -0.040 0.000 0.988 37 E CA 0.975 57.341 56.400 -0.058 0.000 0.804 37 E CB -0.108 29.554 29.700 -0.063 0.000 0.745 37 E HN 0.336 nan 8.360 nan 0.000 0.458 38 R N 0.856 121.333 120.500 -0.038 0.000 2.075 38 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 38 R C 2.193 178.482 176.300 -0.018 0.000 1.126 38 R CA 1.498 57.582 56.100 -0.026 0.000 0.963 38 R CB 0.050 30.334 30.300 -0.026 0.000 0.858 38 R HN -0.018 nan 8.270 nan 0.000 0.435 39 E N 0.153 120.343 120.200 -0.016 0.000 2.072 39 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 39 E C 1.631 178.229 176.600 -0.002 0.000 0.985 39 E CA 1.515 57.913 56.400 -0.004 0.000 0.801 39 E CB -0.107 29.595 29.700 0.004 0.000 0.750 39 E HN 0.417 nan 8.360 nan 0.000 0.452 40 A N 0.840 123.655 122.820 -0.008 0.000 1.877 40 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 40 A C 2.459 180.038 177.584 -0.008 0.000 1.186 40 A CA 2.014 54.047 52.037 -0.006 0.000 0.620 40 A CB -1.112 17.881 19.000 -0.013 0.000 0.822 40 A HN 0.382 nan 8.150 nan 0.000 0.443 41 A N -0.519 122.293 122.820 -0.013 0.000 1.940 41 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 41 A C 1.987 179.566 177.584 -0.008 0.000 1.176 41 A CA 1.873 53.903 52.037 -0.012 0.000 0.631 41 A CB -0.543 18.448 19.000 -0.015 0.000 0.814 41 A HN 0.666 nan 8.150 nan 0.000 0.446 42 E N -0.596 119.600 120.200 -0.007 0.000 2.204 42 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 42 E C 1.394 177.993 176.600 -0.001 0.000 0.989 42 E CA 0.721 57.118 56.400 -0.004 0.000 0.824 42 E CB -0.105 29.594 29.700 -0.002 0.000 0.756 42 E HN 0.636 nan 8.360 nan 0.000 0.477 43 L N -0.935 120.289 121.223 0.000 0.000 2.592 43 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 43 L C 1.169 178.039 176.870 -0.001 0.000 1.127 43 L CA 0.343 55.184 54.840 0.002 0.000 0.884 43 L CB 0.595 42.659 42.059 0.009 0.000 1.065 43 L HN 0.316 nan 8.230 nan 0.000 0.457 44 G N 0.496 109.294 108.800 -0.003 0.000 2.137 44 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 44 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 44 G C -0.055 174.842 174.900 -0.005 0.000 1.002 44 G CA 0.051 45.148 45.100 -0.005 0.000 0.702 44 G HN 0.231 nan 8.290 nan 0.000 0.515 45 L N -0.945 120.276 121.223 -0.005 0.000 2.304 45 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 45 L C 0.296 177.160 176.870 -0.010 0.000 1.010 45 L CA -1.267 53.570 54.840 -0.005 0.000 0.813 45 L CB 1.680 43.739 42.059 0.000 0.000 1.315 45 L HN -0.093 nan 8.230 nan 0.000 0.445 46 K N 1.330 121.723 120.400 -0.013 0.000 2.323 46 K HA 0.694 5.014 4.320 -0.000 0.000 0.259 46 K C -1.386 175.198 176.600 -0.027 0.000 0.947 46 K CA -0.416 55.859 56.287 -0.020 0.000 0.819 46 K CB 1.940 34.428 32.500 -0.020 0.000 1.109 46 K HN 0.690 nan 8.250 nan 0.000 0.429 47 A N 3.719 126.517 122.820 -0.036 0.000 2.288 47 A HA 0.521 4.841 4.320 -0.000 0.000 0.320 47 A C -0.734 176.808 177.584 -0.071 0.000 1.217 47 A CA -0.662 51.346 52.037 -0.048 0.000 0.840 47 A CB 0.928 19.898 19.000 -0.049 0.000 1.179 47 A HN 0.359 nan 8.150 nan 0.000 0.504 48 V N 3.936 123.798 119.914 -0.087 0.000 2.328 48 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 48 V C -0.305 175.690 176.094 -0.165 0.000 1.021 48 V CA -0.435 61.790 62.300 -0.126 0.000 0.838 48 V CB 1.115 32.856 31.823 -0.136 0.000 0.999 48 V HN 0.608 nan 8.190 nan 0.000 0.447 49 V N 6.194 126.005 119.914 -0.170 0.000 2.370 49 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 49 V C 0.044 176.018 176.094 -0.200 0.000 1.023 49 V CA -0.663 61.531 62.300 -0.177 0.000 0.857 49 V CB 1.428 33.142 31.823 -0.182 0.000 0.985 49 V HN 0.844 nan 8.190 nan 0.000 0.443 50 R N 3.062 123.395 120.500 -0.277 0.000 2.621 50 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 50 R C -1.204 175.000 176.300 -0.160 0.000 0.998 50 R CA -0.705 55.144 56.100 -0.419 0.000 0.895 50 R CB 2.502 32.041 30.300 -1.270 0.000 1.195 50 R HN 0.638 nan 8.270 nan 0.000 0.450 51 Q N 1.752 121.575 119.800 0.038 0.000 2.353 51 Q HA 0.535 4.875 4.340 -0.000 0.000 0.268 51 Q C -1.581 174.572 176.000 0.255 0.000 1.045 51 Q CA -0.236 55.615 55.803 0.081 0.000 0.811 51 Q CB 2.471 30.977 28.738 -0.386 0.000 1.305 51 Q HN 0.609 nan 8.270 nan 0.000 0.447 52 S N 2.454 118.290 115.700 0.227 0.000 2.533 52 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 52 S C -0.769 173.841 174.600 0.016 0.000 1.143 52 S CA -0.495 57.761 58.200 0.094 0.000 0.891 52 S CB 1.050 64.222 63.200 -0.047 0.000 1.105 52 S HN 0.584 nan 8.310 nan 0.000 0.468 53 D N 1.705 122.095 120.400 -0.018 0.000 2.348 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 53 D C 0.520 176.794 176.300 -0.044 0.000 0.998 53 D CA 0.532 54.520 54.000 -0.021 0.000 0.873 53 D CB 0.377 41.166 40.800 -0.018 0.000 0.925 53 D HN 0.356 nan 8.370 nan 0.000 0.524 54 S N 0.627 116.278 115.700 -0.082 0.000 2.465 54 S HA 0.048 4.518 4.470 -0.000 0.000 0.279 54 S C 1.154 175.672 174.600 -0.136 0.000 1.201 54 S CA -0.569 57.564 58.200 -0.111 0.000 1.053 54 S CB 1.509 64.623 63.200 -0.144 0.000 0.953 54 S HN 0.065 nan 8.310 nan 0.000 0.488 55 E N 4.439 124.579 120.200 -0.101 0.000 2.085 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 55 E C 1.962 178.477 176.600 -0.142 0.000 0.994 55 E CA 1.328 57.668 56.400 -0.100 0.000 0.801 55 E CB -0.268 29.391 29.700 -0.069 0.000 0.743 55 E HN 0.878 nan 8.360 nan 0.000 0.453 56 A N 0.812 123.547 122.820 -0.143 0.000 1.902 56 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 56 A C 2.112 179.539 177.584 -0.261 0.000 1.181 56 A CA 1.865 53.809 52.037 -0.156 0.000 0.623 56 A CB -0.675 18.254 19.000 -0.118 0.000 0.818 56 A HN 0.341 nan 8.150 nan 0.000 0.443 57 Q N -0.118 119.467 119.800 -0.358 0.000 2.084 57 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 57 Q C 1.887 177.365 176.000 -0.871 0.000 0.978 57 Q CA 1.736 57.136 55.803 -0.671 0.000 0.844 57 Q CB -0.412 27.891 28.738 -0.725 0.000 0.898 57 Q HN 0.683 nan 8.270 nan 0.000 0.426 58 L N -0.348 120.578 121.223 -0.495 0.000 2.017 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 58 L C 2.389 179.144 176.870 -0.191 0.000 1.073 58 L CA 1.004 55.718 54.840 -0.211 0.000 0.745 58 L CB -0.648 41.374 42.059 -0.062 0.000 0.894 58 L HN 0.299 nan 8.230 nan 0.000 0.432 59 L N -0.062 121.003 121.223 -0.263 0.000 2.013 59 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 59 L C 2.352 178.804 176.870 -0.696 0.000 1.073 59 L CA 1.693 56.287 54.840 -0.410 0.000 0.753 59 L CB -0.635 41.261 42.059 -0.273 0.000 0.890 59 L HN 0.332 nan 8.230 nan 0.000 0.432 60 D N -0.745 119.418 120.400 -0.394 0.000 2.123 60 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 60 D C 1.989 178.274 176.300 -0.024 0.000 0.992 60 D CA 1.262 55.159 54.000 -0.171 0.000 0.833 60 D CB -0.040 40.658 40.800 -0.169 0.000 0.954 60 D HN 0.219 nan 8.370 nan 0.000 0.455 61 W N 0.191 121.431 121.300 -0.099 0.000 2.388 61 W HA -0.002 4.658 4.660 -0.000 0.000 0.294 61 W C 2.234 178.717 176.519 -0.061 0.000 1.212 61 W CA 0.120 57.432 57.345 -0.055 0.000 1.271 61 W CB -1.027 28.407 29.460 -0.043 0.000 1.126 61 W HN 0.114 nan 8.180 nan 0.000 0.535 62 I N -0.716 119.905 120.570 0.086 0.000 2.252 62 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 62 I C 2.239 178.396 176.117 0.066 0.000 1.102 62 I CA 1.562 62.877 61.300 0.027 0.000 1.385 62 I CB -0.856 37.118 38.000 -0.043 0.000 1.064 62 I HN 0.016 nan 8.210 nan 0.000 0.414 63 H N -0.420 118.697 119.070 0.077 0.000 2.352 63 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 63 H C 2.237 177.603 175.328 0.063 0.000 1.097 63 H CA 1.364 57.445 56.048 0.054 0.000 1.311 63 H CB -0.107 29.676 29.762 0.036 0.000 1.377 63 H HN 0.423 nan 8.280 nan 0.000 0.504 64 Q N 0.289 120.213 119.800 0.206 0.000 2.050 64 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 64 Q C 2.705 178.768 176.000 0.105 0.000 0.980 64 Q CA 1.059 56.950 55.803 0.147 0.000 0.840 64 Q CB -0.076 28.759 28.738 0.162 0.000 0.898 64 Q HN 0.498 nan 8.270 nan 0.000 0.424 65 A N 0.929 123.809 122.820 0.100 0.000 1.933 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 65 A C 2.251 179.874 177.584 0.065 0.000 1.175 65 A CA 1.536 53.613 52.037 0.067 0.000 0.628 65 A CB -0.674 18.361 19.000 0.058 0.000 0.814 65 A HN 0.402 nan 8.150 nan 0.000 0.444 66 A N -0.052 122.819 122.820 0.084 0.000 1.898 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 66 A C 1.765 179.386 177.584 0.063 0.000 1.181 66 A CA 1.818 53.901 52.037 0.076 0.000 0.620 66 A CB -0.507 18.553 19.000 0.099 0.000 0.819 66 A HN 0.423 nan 8.150 nan 0.000 0.442 67 D N -0.056 120.386 120.400 0.069 0.000 2.178 67 D HA 0.021 4.661 4.640 -0.000 0.000 0.202 67 D C 1.867 178.192 176.300 0.041 0.000 0.974 67 D CA 1.445 55.476 54.000 0.051 0.000 0.841 67 D CB -0.214 40.620 40.800 0.056 0.000 0.953 67 D HN 0.422 nan 8.370 nan 0.000 0.478 68 A N -0.071 122.775 122.820 0.044 0.000 2.275 68 A HA 0.498 4.818 4.320 -0.000 0.000 0.212 68 A C 1.188 178.789 177.584 0.029 0.000 1.201 68 A CA 0.832 52.889 52.037 0.033 0.000 0.843 68 A CB -0.141 18.878 19.000 0.032 0.000 0.873 68 A HN 0.180 nan 8.150 nan 0.000 0.492 69 A N -0.022 122.818 122.820 0.033 0.000 2.687 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.299 69 A C -0.042 177.559 177.584 0.028 0.000 1.497 69 A CA 1.308 53.363 52.037 0.031 0.000 0.751 69 A CB -2.219 16.797 19.000 0.026 0.000 1.048 69 A HN 0.670 nan 8.150 nan 0.000 0.464 70 E N -0.106 120.111 120.200 0.030 0.000 2.204 70 E HA 0.498 4.848 4.350 -0.000 0.000 0.276 70 E C -2.543 174.074 176.600 0.028 0.000 0.974 70 E CA -2.354 54.060 56.400 0.024 0.000 0.815 70 E CB 0.982 30.692 29.700 0.017 0.000 1.119 70 E HN 0.326 nan 8.360 nan 0.000 0.393 71 P HA 0.008 nan 4.420 nan 0.000 0.269 71 P C -1.018 176.299 177.300 0.028 0.000 1.209 71 P CA -0.082 63.038 63.100 0.034 0.000 0.776 71 P CB 0.570 32.294 31.700 0.040 0.000 0.876 72 V N 4.622 124.553 119.914 0.029 0.000 2.487 72 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 72 V C 0.176 176.283 176.094 0.022 0.000 1.028 72 V CA -0.471 61.844 62.300 0.024 0.000 0.860 72 V CB 1.564 33.403 31.823 0.027 0.000 0.991 72 V HN 0.379 nan 8.190 nan 0.000 0.427 73 I N 5.896 126.484 120.570 0.029 0.000 2.307 73 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 73 I C -0.685 175.456 176.117 0.040 0.000 1.021 73 I CA -0.403 60.915 61.300 0.031 0.000 1.224 73 I CB 1.376 39.422 38.000 0.075 0.000 1.376 73 I HN 0.387 nan 8.210 nan 0.000 0.470 74 L N 7.897 129.116 121.223 -0.008 0.000 2.333 74 L HA 0.521 4.861 4.340 -0.000 0.000 0.280 74 L C -0.689 176.133 176.870 -0.080 0.000 1.004 74 L CA -0.104 54.731 54.840 -0.009 0.000 0.820 74 L CB 1.353 43.403 42.059 -0.015 0.000 1.247 74 L HN 0.447 nan 8.230 nan 0.000 0.416 75 N N 3.771 122.458 118.700 -0.021 0.000 2.564 75 N HA 0.450 5.190 4.740 -0.000 0.000 0.248 75 N C 0.062 175.553 175.510 -0.032 0.000 0.986 75 N CA 0.160 53.151 53.050 -0.098 0.000 0.921 75 N CB 1.844 40.342 38.487 0.019 0.000 1.136 75 N HN 0.746 nan 8.380 nan 0.000 0.509 76 A N 2.196 124.967 122.820 -0.082 0.000 2.251 76 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 76 A C 1.359 178.946 177.584 0.005 0.000 1.187 76 A CA 0.612 52.636 52.037 -0.023 0.000 0.823 76 A CB -0.747 18.230 19.000 -0.038 0.000 0.846 76 A HN 0.901 nan 8.150 nan 0.000 0.486 77 G N -0.420 108.394 108.800 0.023 0.000 2.611 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.301 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.301 77 G C 1.357 176.312 174.900 0.092 0.000 1.233 77 G CA 0.367 45.518 45.100 0.085 0.000 0.993 77 G HN 1.280 nan 8.290 nan 0.000 0.553 78 G N -0.304 108.573 108.800 0.128 0.000 2.470 78 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 78 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 78 G C 1.841 176.811 174.900 0.117 0.000 1.121 78 G CA 1.277 46.493 45.100 0.194 0.000 0.766 78 G HN 0.756 nan 8.290 nan 0.000 0.553 79 L N 0.754 122.003 121.223 0.043 0.000 2.456 79 L HA -0.038 4.302 4.340 -0.000 0.000 0.224 79 L C 2.924 179.788 176.870 -0.009 0.000 1.148 79 L CA 0.834 55.688 54.840 0.022 0.000 0.825 79 L CB -0.576 41.486 42.059 0.005 0.000 0.937 79 L HN 0.135 nan 8.230 nan 0.000 0.450 80 T N -1.505 112.970 114.554 -0.131 0.000 2.720 80 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 80 T C 1.539 176.140 174.700 -0.164 0.000 1.037 80 T CA 1.349 63.307 62.100 -0.236 0.000 1.144 80 T CB -0.252 68.356 68.868 -0.432 0.000 0.864 80 T HN 0.456 nan 8.240 nan 0.000 0.444 81 H N 0.076 119.281 119.070 0.225 0.000 2.575 81 H HA 0.245 4.801 4.556 -0.000 0.000 0.267 81 H C 2.163 177.750 175.328 0.432 0.000 0.966 81 H CA 1.352 57.568 56.048 0.279 0.000 1.165 81 H CB 0.137 30.055 29.762 0.260 0.000 1.433 81 H HN 0.556 nan 8.280 nan 0.000 0.544 82 T N -3.412 111.383 114.554 0.402 0.000 2.980 82 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 82 T C 0.993 175.708 174.700 0.024 0.000 0.962 82 T CA -0.197 62.063 62.100 0.267 0.000 0.932 82 T CB 0.060 69.016 68.868 0.147 0.000 1.188 82 T HN 0.030 nan 8.240 nan 0.000 0.500 83 S N 1.461 117.153 115.700 -0.014 0.000 2.399 83 S HA 0.460 4.930 4.470 -0.000 0.000 0.301 83 S C 1.125 175.563 174.600 -0.270 0.000 1.093 83 S CA -0.597 57.526 58.200 -0.128 0.000 1.077 83 S CB 0.572 63.739 63.200 -0.055 0.000 0.980 83 S HN 0.245 nan 8.310 nan 0.000 0.494 84 V N 5.727 125.399 119.914 -0.404 0.000 2.453 84 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 84 V C 2.647 178.649 176.094 -0.153 0.000 1.048 84 V CA 1.989 64.069 62.300 -0.368 0.000 1.049 84 V CB -1.087 30.526 31.823 -0.350 0.000 0.672 84 V HN 0.916 nan 8.190 nan 0.000 0.457 85 A N -0.015 122.736 122.820 -0.115 0.000 1.908 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 85 A C 2.161 179.722 177.584 -0.038 0.000 1.181 85 A CA 2.150 54.153 52.037 -0.057 0.000 0.627 85 A CB -0.555 18.416 19.000 -0.049 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.445 86 L N -0.161 121.032 121.223 -0.051 0.000 2.056 86 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 86 L C 2.475 179.337 176.870 -0.014 0.000 1.078 86 L CA 2.239 57.057 54.840 -0.037 0.000 0.749 86 L CB -0.611 41.427 42.059 -0.034 0.000 0.901 86 L HN 0.502 nan 8.230 nan 0.000 0.433 87 R N -0.506 119.987 120.500 -0.011 0.000 2.080 87 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 87 R C 1.844 178.158 176.300 0.023 0.000 1.137 87 R CA 2.082 58.194 56.100 0.021 0.000 0.943 87 R CB -0.461 29.866 30.300 0.045 0.000 0.846 87 R HN 0.379 nan 8.270 nan 0.000 0.431 88 D N 0.300 120.708 120.400 0.013 0.000 2.144 88 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 88 D C 1.747 178.078 176.300 0.051 0.000 0.984 88 D CA 1.536 55.553 54.000 0.028 0.000 0.834 88 D CB -0.263 40.547 40.800 0.018 0.000 0.955 88 D HN 0.432 nan 8.370 nan 0.000 0.465 89 A N 0.234 123.089 122.820 0.057 0.000 1.898 89 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 89 A C 2.512 180.137 177.584 0.067 0.000 1.181 89 A CA 1.205 53.297 52.037 0.093 0.000 0.620 89 A CB -0.891 18.122 19.000 0.022 0.000 0.819 89 A HN 0.347 nan 8.150 nan 0.000 0.442 90 C N -0.922 118.400 119.300 0.036 0.000 2.435 90 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 90 C C 3.172 178.186 174.990 0.040 0.000 1.321 90 C CA 0.559 59.597 59.018 0.033 0.000 1.752 90 C CB -1.296 26.457 27.740 0.022 0.000 1.959 90 C HN 0.691 nan 8.230 nan 0.000 0.500 91 A N -0.152 122.693 122.820 0.042 0.000 2.178 91 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 91 A C 2.040 179.650 177.584 0.043 0.000 1.157 91 A CA 1.466 53.528 52.037 0.040 0.000 0.689 91 A CB -0.530 18.494 19.000 0.040 0.000 0.787 91 A HN 0.741 nan 8.150 nan 0.000 0.465 92 E N -0.629 119.604 120.200 0.054 0.000 2.371 92 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 92 E C -0.187 176.445 176.600 0.054 0.000 1.012 92 E CA -0.328 56.105 56.400 0.056 0.000 0.860 92 E CB -0.077 29.670 29.700 0.079 0.000 0.811 92 E HN 0.624 nan 8.360 nan 0.000 0.502 93 L N 1.538 122.793 121.223 0.053 0.000 2.455 93 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 93 L C 1.487 178.381 176.870 0.040 0.000 1.174 93 L CA -0.150 54.718 54.840 0.048 0.000 0.869 93 L CB 1.118 43.203 42.059 0.044 0.000 1.130 93 L HN 0.108 nan 8.230 nan 0.000 0.474 94 S N 1.325 117.049 115.700 0.039 0.000 2.470 94 S HA 0.186 4.656 4.470 -0.000 0.000 0.222 94 S C 0.811 175.432 174.600 0.036 0.000 1.024 94 S CA 0.063 58.284 58.200 0.035 0.000 0.931 94 S CB 0.238 63.457 63.200 0.032 0.000 0.791 94 S HN 0.646 nan 8.310 nan 0.000 0.513 95 A N 2.597 125.439 122.820 0.037 0.000 2.271 95 A HA 0.708 5.028 4.320 -0.000 0.000 0.288 95 A C -2.602 175.007 177.584 0.042 0.000 1.094 95 A CA -1.845 50.216 52.037 0.039 0.000 0.828 95 A CB -0.493 18.529 19.000 0.037 0.000 1.091 95 A HN 0.262 nan 8.150 nan 0.000 0.493 96 P HA 0.253 nan 4.420 nan 0.000 0.266 96 P C -0.967 176.357 177.300 0.041 0.000 1.193 96 P CA 0.163 63.298 63.100 0.059 0.000 0.770 96 P CB 0.289 32.053 31.700 0.107 0.000 0.836 97 L N 4.234 125.468 121.223 0.018 0.000 2.376 97 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 97 L C -1.310 175.537 176.870 -0.038 0.000 0.987 97 L CA -0.325 54.515 54.840 -0.001 0.000 0.828 97 L CB 0.949 43.009 42.059 0.002 0.000 1.249 97 L HN 0.132 nan 8.230 nan 0.000 0.409 98 I N 4.048 124.590 120.570 -0.048 0.000 2.355 98 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 98 I C 0.154 176.211 176.117 -0.101 0.000 0.999 98 I CA -0.390 60.852 61.300 -0.096 0.000 1.163 98 I CB 1.246 39.182 38.000 -0.106 0.000 1.316 98 I HN 0.730 nan 8.210 nan 0.000 0.454 99 E N 5.578 125.712 120.200 -0.111 0.000 2.289 99 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 99 E C -1.370 175.106 176.600 -0.206 0.000 1.032 99 E CA -0.301 56.013 56.400 -0.144 0.000 0.854 99 E CB 1.315 30.965 29.700 -0.084 0.000 1.046 99 E HN 0.414 nan 8.360 nan 0.000 0.409 100 V N 5.707 125.414 119.914 -0.346 0.000 2.588 100 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 100 V C -0.734 175.011 176.094 -0.582 0.000 1.042 100 V CA -0.763 61.287 62.300 -0.416 0.000 0.877 100 V CB 1.837 33.315 31.823 -0.576 0.000 0.996 100 V HN 0.703 nan 8.190 nan 0.000 0.425 101 H N 4.705 123.668 119.070 -0.178 0.000 2.609 101 H HA 0.468 5.024 4.556 -0.000 0.000 0.344 101 H C 0.702 175.966 175.328 -0.107 0.000 1.040 101 H CA -0.483 55.498 56.048 -0.112 0.000 1.216 101 H CB 2.525 32.243 29.762 -0.073 0.000 1.529 101 H HN 0.496 nan 8.280 nan 0.000 0.519 102 I N 1.397 121.989 120.570 0.038 0.000 2.142 102 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 102 I C 1.290 177.436 176.117 0.049 0.000 1.078 102 I CA 1.213 62.540 61.300 0.044 0.000 1.343 102 I CB 0.071 38.134 38.000 0.105 0.000 1.046 102 I HN 0.418 nan 8.210 nan 0.000 0.405 103 S N 0.523 116.259 115.700 0.059 0.000 2.687 103 S HA 0.224 4.694 4.470 -0.000 0.000 0.283 103 S C 0.020 174.623 174.600 0.005 0.000 1.170 103 S CA -0.825 57.392 58.200 0.029 0.000 1.008 103 S CB 1.327 64.540 63.200 0.022 0.000 1.026 103 S HN 0.179 nan 8.310 nan 0.000 0.541 104 N N 1.195 119.889 118.700 -0.010 0.000 2.400 104 N HA 0.043 4.783 4.740 -0.000 0.000 0.267 104 N C 0.652 176.102 175.510 -0.100 0.000 1.208 104 N CA -0.076 52.959 53.050 -0.024 0.000 0.951 104 N CB 0.624 39.117 38.487 0.010 0.000 1.227 104 N HN 0.540 nan 8.380 nan 0.000 0.488 105 V N 4.691 124.466 119.914 -0.231 0.000 2.970 105 V HA -0.107 4.012 4.120 -0.000 0.000 0.260 105 V C 1.313 177.138 176.094 -0.450 0.000 1.100 105 V CA 1.371 63.435 62.300 -0.393 0.000 1.122 105 V CB -0.675 30.787 31.823 -0.601 0.000 0.721 105 V HN 0.705 nan 8.190 nan 0.000 0.483 106 H N -0.810 118.184 119.070 -0.125 0.000 2.553 106 H HA 0.327 4.882 4.556 -0.000 0.000 0.265 106 H C 1.793 177.061 175.328 -0.100 0.000 0.964 106 H CA 0.829 56.811 56.048 -0.112 0.000 1.156 106 H CB 0.277 29.989 29.762 -0.083 0.000 1.411 106 H HN 0.495 nan 8.280 nan 0.000 0.558 107 A N 0.916 123.727 122.820 -0.015 0.000 2.415 107 A HA 0.215 4.535 4.320 -0.000 0.000 0.248 107 A C 1.212 178.754 177.584 -0.071 0.000 1.299 107 A CA -0.209 51.810 52.037 -0.029 0.000 0.899 107 A CB 0.133 19.123 19.000 -0.016 0.000 0.997 107 A HN 0.180 nan 8.150 nan 0.000 0.506 108 R N -0.581 119.844 120.500 -0.124 0.000 3.361 108 R HA 0.464 4.804 4.340 -0.000 0.000 0.188 108 R C -0.774 175.389 176.300 -0.228 0.000 1.441 108 R CA -0.900 55.100 56.100 -0.167 0.000 0.810 108 R CB 0.019 30.201 30.300 -0.197 0.000 1.658 108 R HN 0.219 nan 8.270 nan 0.000 0.483 109 E N 1.686 121.664 120.200 -0.369 0.000 2.404 109 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 109 E C 0.607 176.905 176.600 -0.504 0.000 1.074 109 E CA 0.027 56.141 56.400 -0.478 0.000 0.917 109 E CB 0.511 29.720 29.700 -0.819 0.000 0.965 109 E HN 0.315 nan 8.360 nan 0.000 0.433 110 E N 1.385 121.403 120.200 -0.303 0.000 2.110 110 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 110 E C 1.789 178.286 176.600 -0.171 0.000 0.988 110 E CA 1.009 57.307 56.400 -0.171 0.000 0.804 110 E CB -0.284 29.385 29.700 -0.052 0.000 0.745 110 E HN 0.656 nan 8.360 nan 0.000 0.458 111 F N 0.485 120.373 119.950 -0.104 0.000 2.333 111 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 111 F C 1.877 177.506 175.800 -0.285 0.000 1.083 111 F CA 0.672 58.596 58.000 -0.127 0.000 1.395 111 F CB -0.529 38.414 39.000 -0.095 0.000 1.056 111 F HN -0.177 nan 8.300 nan 0.000 0.529 112 R N 0.568 120.625 120.500 -0.737 0.000 2.276 112 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 112 R C 1.569 177.604 176.300 -0.443 0.000 1.017 112 R CA 0.313 55.896 56.100 -0.862 0.000 1.010 112 R CB -0.221 29.612 30.300 -0.778 0.000 0.900 112 R HN 0.353 nan 8.270 nan 0.000 0.469 113 R N -0.199 120.153 120.500 -0.247 0.000 2.320 113 R HA 0.025 4.365 4.340 -0.000 0.000 0.211 113 R C -0.110 176.228 176.300 0.062 0.000 0.931 113 R CA 0.184 56.231 56.100 -0.089 0.000 1.071 113 R CB -0.018 30.301 30.300 0.031 0.000 1.025 113 R HN 0.153 nan 8.270 nan 0.000 0.495 114 H N -0.277 118.786 119.070 -0.012 0.000 2.489 114 H HA 0.324 4.880 4.556 -0.000 0.000 0.343 114 H C -1.261 174.130 175.328 0.105 0.000 1.086 114 H CA -0.527 55.527 56.048 0.010 0.000 1.198 114 H CB 1.677 31.408 29.762 -0.052 0.000 1.490 114 H HN -0.149 nan 8.280 nan 0.000 0.504 115 S N 4.106 119.449 115.700 -0.595 0.000 2.502 115 S HA 0.195 4.665 4.470 -0.000 0.000 0.304 115 S C -0.146 174.096 174.600 -0.596 0.000 1.097 115 S CA -0.588 57.381 58.200 -0.385 0.000 1.045 115 S CB 0.490 63.611 63.200 -0.131 0.000 1.019 115 S HN 0.694 nan 8.310 nan 0.000 0.481 116 Y N 3.526 123.688 120.300 -0.231 0.000 2.516 116 Y HA 0.204 4.754 4.550 -0.000 0.000 0.291 116 Y C 1.655 177.516 175.900 -0.064 0.000 1.131 116 Y CA 0.766 58.812 58.100 -0.090 0.000 1.281 116 Y CB 0.008 38.480 38.460 0.020 0.000 1.013 116 Y HN 0.591 nan 8.280 nan 0.000 0.554 117 L N -2.000 119.259 121.223 0.059 0.000 2.249 117 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 117 L C 2.325 179.198 176.870 0.005 0.000 1.090 117 L CA 0.573 55.433 54.840 0.032 0.000 0.802 117 L CB -0.456 41.609 42.059 0.010 0.000 0.947 117 L HN 0.002 nan 8.230 nan 0.000 0.453 118 S N 0.513 116.200 115.700 -0.021 0.000 2.359 118 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 118 S C -0.394 174.198 174.600 -0.014 0.000 1.035 118 S CA 1.626 59.814 58.200 -0.021 0.000 1.018 118 S CB -1.116 62.066 63.200 -0.030 0.000 0.876 118 S HN 0.292 nan 8.310 nan 0.000 0.448 119 P HA -0.039 nan 4.420 nan 0.000 0.218 119 P C 1.177 178.486 177.300 0.015 0.000 1.148 119 P CA 0.863 63.967 63.100 0.007 0.000 0.822 119 P CB -0.203 31.511 31.700 0.023 0.000 0.784 120 I N -5.394 115.187 120.570 0.019 0.000 3.968 120 I HA 0.357 4.527 4.170 -0.000 0.000 0.328 120 I C 0.856 176.980 176.117 0.010 0.000 1.290 120 I CA -0.739 60.574 61.300 0.022 0.000 1.163 120 I CB -0.889 37.131 38.000 0.034 0.000 1.024 120 I HN -0.266 nan 8.210 nan 0.000 0.413 121 A N 0.824 123.642 122.820 -0.002 0.000 2.351 121 A HA 0.518 4.838 4.320 -0.000 0.000 0.257 121 A C 1.345 178.911 177.584 -0.029 0.000 1.087 121 A CA 0.195 52.221 52.037 -0.018 0.000 0.798 121 A CB 0.105 19.086 19.000 -0.032 0.000 1.033 121 A HN 0.318 nan 8.150 nan 0.000 0.488 122 T N 0.885 115.413 114.554 -0.043 0.000 2.701 122 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 122 T C 1.008 175.636 174.700 -0.120 0.000 1.040 122 T CA 1.550 63.614 62.100 -0.061 0.000 1.147 122 T CB -0.210 68.628 68.868 -0.050 0.000 0.865 122 T HN 1.132 nan 8.240 nan 0.000 0.426 123 G N -0.319 108.378 108.800 -0.171 0.000 2.695 123 G HA2 0.568 4.528 3.960 -0.000 0.000 0.290 123 G HA3 0.568 4.528 3.960 -0.000 0.000 0.290 123 G C -1.987 172.827 174.900 -0.143 0.000 1.410 123 G CA -0.559 44.424 45.100 -0.196 0.000 0.844 123 G HN 0.154 nan 8.290 nan 0.000 0.478 124 V N 0.787 120.636 119.914 -0.109 0.000 2.525 124 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 124 V C -0.549 175.515 176.094 -0.051 0.000 1.034 124 V CA -0.477 61.789 62.300 -0.057 0.000 0.863 124 V CB 1.473 33.299 31.823 0.005 0.000 0.999 124 V HN 0.632 nan 8.190 nan 0.000 0.423 125 I N 4.950 125.483 120.570 -0.062 0.000 2.362 125 I HA 0.643 4.813 4.170 -0.000 0.000 0.289 125 I C -0.725 175.386 176.117 -0.010 0.000 0.994 125 I CA -0.722 60.545 61.300 -0.055 0.000 1.158 125 I CB 1.952 39.892 38.000 -0.101 0.000 1.315 125 I HN 0.296 nan 8.210 nan 0.000 0.451 126 V N 4.508 124.437 119.914 0.026 0.000 2.709 126 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 126 V C 0.689 176.803 176.094 0.034 0.000 1.062 126 V CA -0.214 62.122 62.300 0.061 0.000 0.901 126 V CB 1.652 33.524 31.823 0.082 0.000 1.003 126 V HN 0.998 nan 8.190 nan 0.000 0.425 127 G N 3.636 112.453 108.800 0.029 0.000 2.148 127 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G C 0.298 175.206 174.900 0.014 0.000 0.981 127 G CA 0.493 45.605 45.100 0.021 0.000 0.670 127 G HN 0.682 nan 8.290 nan 0.000 0.528 128 L N 0.255 121.481 121.223 0.005 0.000 2.818 128 L HA 0.462 4.802 4.340 -0.000 0.000 0.243 128 L C 1.821 178.700 176.870 0.014 0.000 1.185 128 L CA 0.189 55.033 54.840 0.005 0.000 0.988 128 L CB -0.358 41.700 42.059 -0.003 0.000 1.292 128 L HN 0.901 nan 8.230 nan 0.000 0.519 129 G N 0.962 109.775 108.800 0.022 0.000 2.569 129 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.259 129 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.259 129 G C 0.501 175.448 174.900 0.078 0.000 1.263 129 G CA 0.159 45.288 45.100 0.047 0.000 0.928 129 G HN 0.050 nan 8.290 nan 0.000 0.572 130 I N 0.941 121.584 120.570 0.121 0.000 2.361 130 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 130 I C 2.844 179.087 176.117 0.211 0.000 1.133 130 I CA 2.372 63.799 61.300 0.211 0.000 1.413 130 I CB -0.216 37.857 38.000 0.122 0.000 1.073 130 I HN 0.604 nan 8.210 nan 0.000 0.424 131 Q N 0.087 119.950 119.800 0.106 0.000 2.364 131 Q HA -0.136 4.204 4.340 -0.000 0.000 0.207 131 Q C 2.225 178.260 176.000 0.059 0.000 0.970 131 Q CA 1.080 56.930 55.803 0.078 0.000 0.888 131 Q CB -0.226 28.539 28.738 0.046 0.000 0.951 131 Q HN 0.622 nan 8.270 nan 0.000 0.469 132 G N -0.253 108.555 108.800 0.014 0.000 2.442 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 132 G C 0.854 175.690 174.900 -0.107 0.000 1.141 132 G CA 0.760 45.809 45.100 -0.084 0.000 0.763 132 G HN 0.403 nan 8.290 nan 0.000 0.554 133 Y N 0.577 120.869 120.300 -0.012 0.000 2.181 133 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 133 Y C 2.803 178.697 175.900 -0.010 0.000 1.146 133 Y CA 0.962 59.051 58.100 -0.019 0.000 1.164 133 Y CB -0.242 38.201 38.460 -0.028 0.000 0.982 133 Y HN 0.078 nan 8.280 nan 0.000 0.515 134 L N -0.780 120.539 121.223 0.160 0.000 2.156 134 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 134 L C 2.095 179.006 176.870 0.069 0.000 1.095 134 L CA 0.940 55.834 54.840 0.091 0.000 0.770 134 L CB -0.672 41.427 42.059 0.067 0.000 0.914 134 L HN 0.271 nan 8.230 nan 0.000 0.439 135 L N 0.004 121.260 121.223 0.055 0.000 2.093 135 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 135 L C 2.912 179.818 176.870 0.061 0.000 1.085 135 L CA 0.928 55.797 54.840 0.048 0.000 0.755 135 L CB -0.683 41.391 42.059 0.024 0.000 0.904 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 A N 0.169 123.013 122.820 0.039 0.000 1.930 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 136 A C 2.252 179.900 177.584 0.107 0.000 1.175 136 A CA 1.236 53.299 52.037 0.044 0.000 0.627 136 A CB -0.575 18.420 19.000 -0.009 0.000 0.815 136 A HN 0.342 nan 8.150 nan 0.000 0.443 137 L N -1.237 120.041 121.223 0.092 0.000 2.083 137 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 137 L C 2.774 179.695 176.870 0.085 0.000 1.083 137 L CA 1.652 56.541 54.840 0.082 0.000 0.752 137 L CB -0.344 41.752 42.059 0.062 0.000 0.899 137 L HN 0.430 nan 8.230 nan 0.000 0.433 138 R N -0.995 119.561 120.500 0.092 0.000 2.090 138 R HA -0.218 4.122 4.340 -0.000 0.000 0.228 138 R C 2.425 178.794 176.300 0.115 0.000 1.110 138 R CA 1.298 57.449 56.100 0.085 0.000 0.973 138 R CB -0.318 30.028 30.300 0.076 0.000 0.869 138 R HN 0.294 nan 8.270 nan 0.000 0.440 139 Y N 0.980 121.299 120.300 0.031 0.000 2.145 139 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 139 Y C 1.677 177.613 175.900 0.061 0.000 1.145 139 Y CA 1.738 59.862 58.100 0.041 0.000 1.148 139 Y CB -0.168 38.279 38.460 -0.022 0.000 0.981 139 Y HN 0.026 nan 8.280 nan 0.000 0.507 140 L N -0.212 121.061 121.223 0.084 0.000 2.201 140 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 140 L C 2.726 179.589 176.870 -0.011 0.000 1.105 140 L CA 0.863 55.707 54.840 0.007 0.000 0.775 140 L CB -0.830 41.279 42.059 0.083 0.000 0.913 140 L HN 0.344 nan 8.230 nan 0.000 0.440 141 A N -0.165 122.659 122.820 0.007 0.000 1.969 141 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 141 A C 1.504 179.076 177.584 -0.021 0.000 1.169 141 A CA 1.168 53.205 52.037 0.000 0.000 0.635 141 A CB -0.212 18.795 19.000 0.012 0.000 0.810 141 A HN 0.435 nan 8.150 nan 0.000 0.445 142 E N -0.790 119.390 120.200 -0.034 0.000 2.830 142 E HA 0.356 4.706 4.350 -0.000 0.000 0.225 142 E C -0.972 175.538 176.600 -0.150 0.000 1.109 142 E CA -0.137 56.220 56.400 -0.072 0.000 1.392 142 E CB 0.193 29.862 29.700 -0.053 0.000 1.349 142 E HN 0.711 nan 8.360 nan 0.000 0.433 143 H N 0.000 118.946 119.070 -0.206 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.921 56.048 -0.211 0.000 1.023 143 H CB 0.000 29.540 29.762 -0.370 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496