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 2qf3_1_B DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN XXXXXXXEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN HGNSGGALVN SLGELMGINT LSFXXXXXXX TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRD 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.005 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 39 S N 0.080 115.777 115.700 -0.006 0.000 2.557 39 S HA 0.152 4.649 4.470 0.046 0.000 0.223 39 S C 1.360 175.955 174.600 -0.008 0.000 0.969 39 S CA 0.783 58.979 58.200 -0.007 0.000 0.927 39 S CB 0.290 63.486 63.200 -0.007 0.000 0.806 39 S HN 0.213 nan 8.310 nan 0.000 0.489 40 T N 2.865 117.415 114.554 -0.006 0.000 2.699 40 T HA -0.129 4.248 4.350 0.046 0.000 0.268 40 T C 0.972 175.667 174.700 -0.007 0.000 1.036 40 T CA 1.865 63.961 62.100 -0.006 0.000 1.147 40 T CB -0.378 68.487 68.868 -0.005 0.000 0.862 40 T HN 0.522 nan 8.240 nan 0.000 0.446 41 D N 0.800 121.196 120.400 -0.007 0.000 2.350 41 D HA 0.099 4.767 4.640 0.046 0.000 0.213 41 D C 0.697 176.991 176.300 -0.010 0.000 1.031 41 D CA 0.173 54.168 54.000 -0.008 0.000 0.861 41 D CB 0.176 40.972 40.800 -0.007 0.000 0.926 41 D HN 0.578 nan 8.370 nan 0.000 0.520 42 E N 0.670 120.864 120.200 -0.011 0.000 2.371 42 E HA 0.239 4.617 4.350 0.046 0.000 0.257 42 E C -0.196 176.394 176.600 -0.018 0.000 1.134 42 E CA 0.183 56.575 56.400 -0.014 0.000 0.919 42 E CB 0.835 30.527 29.700 -0.014 0.000 1.025 42 E HN -0.203 nan 8.360 nan 0.000 0.438 43 T N 2.911 117.452 114.554 -0.023 0.000 2.770 43 T HA 0.319 4.697 4.350 0.046 0.000 0.283 43 T C -2.220 172.457 174.700 -0.038 0.000 0.988 43 T CA -1.456 60.627 62.100 -0.029 0.000 0.957 43 T CB 0.981 69.830 68.868 -0.031 0.000 0.930 43 T HN 0.264 nan 8.240 nan 0.000 0.443 44 P HA 0.366 nan 4.420 nan 0.000 0.265 44 P C -0.511 176.742 177.300 -0.078 0.000 1.193 44 P CA -0.480 62.591 63.100 -0.049 0.000 0.765 44 P CB 0.290 31.966 31.700 -0.040 0.000 0.823 45 A N 2.156 124.920 122.820 -0.094 0.000 2.511 45 A HA 0.457 4.805 4.320 0.046 0.000 0.242 45 A C 0.443 177.895 177.584 -0.219 0.000 1.069 45 A CA 0.439 52.380 52.037 -0.160 0.000 0.763 45 A CB -0.188 18.724 19.000 -0.148 0.000 1.001 45 A HN 0.502 nan 8.150 nan 0.000 0.498 46 S N 0.678 116.175 115.700 -0.338 0.000 2.547 46 S HA 0.556 5.054 4.470 0.046 0.000 0.270 46 S C -0.979 173.338 174.600 -0.472 0.000 1.150 46 S CA -0.479 57.525 58.200 -0.328 0.000 0.850 46 S CB 0.634 63.752 63.200 -0.138 0.000 1.118 46 S HN 0.554 nan 8.310 nan 0.000 0.461 47 Y N 2.627 122.927 120.300 -0.000 0.000 2.636 47 Y HA 0.366 4.951 4.550 0.058 0.000 0.260 47 Y C 2.028 177.927 175.900 -0.002 0.000 1.177 47 Y CA -0.404 57.695 58.100 -0.001 0.000 1.209 47 Y CB 0.201 38.660 38.460 -0.002 0.000 1.166 47 Y HN 0.728 nan 8.280 nan 0.000 0.531 48 N N 0.999 119.741 118.700 0.070 0.000 2.272 48 N HA -0.194 4.574 4.740 0.046 0.000 0.185 48 N C 1.831 177.369 175.510 0.046 0.000 1.014 48 N CA 1.057 54.137 53.050 0.051 0.000 0.870 48 N CB 0.074 38.572 38.487 0.018 0.000 0.975 48 N HN 0.469 nan 8.380 nan 0.000 0.433 49 L N 1.270 122.519 121.223 0.044 0.000 2.056 49 L HA 0.000 4.368 4.340 0.046 0.000 0.207 49 L C 2.423 179.319 176.870 0.044 0.000 1.078 49 L CA 1.783 56.644 54.840 0.035 0.000 0.749 49 L CB -0.785 41.291 42.059 0.028 0.000 0.901 49 L HN 0.145 nan 8.230 nan 0.000 0.433 50 A N -1.036 121.827 122.820 0.071 0.000 1.902 50 A HA -0.146 4.201 4.320 0.046 0.000 0.217 50 A C 2.246 179.851 177.584 0.035 0.000 1.181 50 A CA 1.985 54.053 52.037 0.051 0.000 0.623 50 A CB -1.122 17.918 19.000 0.066 0.000 0.818 50 A HN 0.313 nan 8.150 nan 0.000 0.443 51 V N -0.110 119.834 119.914 0.050 0.000 2.295 51 V HA -0.293 3.855 4.120 0.046 0.000 0.246 51 V C 2.638 178.747 176.094 0.026 0.000 1.049 51 V CA 2.386 64.708 62.300 0.037 0.000 1.024 51 V CB -0.814 31.037 31.823 0.046 0.000 0.648 51 V HN 0.538 nan 8.190 nan 0.000 0.447 52 R N -0.476 120.040 120.500 0.026 0.000 2.096 52 R HA -0.105 4.263 4.340 0.046 0.000 0.235 52 R C 2.519 178.828 176.300 0.014 0.000 1.127 52 R CA 1.391 57.502 56.100 0.019 0.000 0.968 52 R CB -0.272 30.038 30.300 0.017 0.000 0.861 52 R HN 0.492 nan 8.270 nan 0.000 0.440 53 R N -0.600 119.907 120.500 0.012 0.000 2.093 53 R HA 0.039 4.407 4.340 0.046 0.000 0.224 53 R C 1.984 178.284 176.300 -0.000 0.000 1.101 53 R CA 1.307 57.410 56.100 0.004 0.000 0.979 53 R CB 0.035 30.335 30.300 0.000 0.000 0.877 53 R HN 0.173 nan 8.270 nan 0.000 0.441 54 A N 0.411 123.231 122.820 -0.000 0.000 1.993 54 A HA 0.282 4.629 4.320 0.046 0.000 0.207 54 A C 2.154 179.739 177.584 0.002 0.000 1.224 54 A CA 0.549 52.583 52.037 -0.005 0.000 0.749 54 A CB -0.175 18.815 19.000 -0.016 0.000 0.884 54 A HN 0.257 nan 8.150 nan 0.000 0.467 55 A N 0.865 123.690 122.820 0.009 0.000 1.978 55 A HA -0.042 4.306 4.320 0.046 0.000 0.220 55 A C -0.055 177.540 177.584 0.018 0.000 1.170 55 A CA 1.975 54.020 52.037 0.013 0.000 0.636 55 A CB -1.589 17.422 19.000 0.018 0.000 0.810 55 A HN 0.430 nan 8.150 nan 0.000 0.448 56 P HA -0.058 nan 4.420 nan 0.000 0.220 56 P C 1.258 178.574 177.300 0.027 0.000 1.148 56 P CA 1.586 64.701 63.100 0.025 0.000 0.803 56 P CB -0.003 31.711 31.700 0.023 0.000 0.782 57 A N -1.242 121.589 122.820 0.018 0.000 2.251 57 A HA 0.131 4.479 4.320 0.046 0.000 0.209 57 A C 0.695 178.289 177.584 0.017 0.000 1.187 57 A CA 0.305 52.352 52.037 0.017 0.000 0.823 57 A CB -0.434 18.571 19.000 0.008 0.000 0.846 57 A HN 0.012 nan 8.150 nan 0.000 0.486 58 V N 1.570 121.494 119.914 0.017 0.000 2.394 58 V HA 0.421 4.569 4.120 0.046 0.000 0.282 58 V C 0.232 176.338 176.094 0.020 0.000 1.031 58 V CA -0.503 61.804 62.300 0.013 0.000 0.881 58 V CB 1.048 32.875 31.823 0.007 0.000 0.982 58 V HN 0.327 nan 8.190 nan 0.000 0.451 59 V N 2.471 122.395 119.914 0.017 0.000 2.975 59 V HA 0.709 4.856 4.120 0.046 0.000 0.318 59 V C -0.268 175.821 176.094 -0.008 0.000 1.077 59 V CA -1.026 61.291 62.300 0.028 0.000 1.000 59 V CB 2.081 33.933 31.823 0.048 0.000 1.066 59 V HN 0.721 nan 8.190 nan 0.000 0.452 60 N N 1.266 119.965 118.700 -0.002 0.000 2.422 60 N HA 0.576 5.344 4.740 0.046 0.000 0.266 60 N C -0.746 174.648 175.510 -0.193 0.000 1.007 60 N CA -0.220 52.754 53.050 -0.126 0.000 0.941 60 N CB 1.540 40.004 38.487 -0.038 0.000 1.115 60 N HN 0.656 nan 8.380 nan 0.000 0.492 61 V N 3.311 123.030 119.914 -0.325 0.000 2.435 61 V HA 0.401 4.549 4.120 0.046 0.000 0.290 61 V C -0.901 174.940 176.094 -0.423 0.000 1.030 61 V CA -0.609 61.559 62.300 -0.220 0.000 0.881 61 V CB 0.433 32.184 31.823 -0.120 0.000 0.983 61 V HN 0.482 nan 8.190 nan 0.000 0.445 62 Y N 2.918 123.228 120.300 0.017 0.000 2.350 62 Y HA 0.435 5.014 4.550 0.049 0.000 0.338 62 Y C 0.315 176.222 175.900 0.012 0.000 0.961 62 Y CA -0.835 57.274 58.100 0.014 0.000 1.100 62 Y CB 1.509 39.980 38.460 0.017 0.000 1.179 62 Y HN 0.584 nan 8.280 nan 0.000 0.454 63 N N 4.338 123.116 118.700 0.131 0.000 2.439 63 N HA 0.266 5.034 4.740 0.046 0.000 0.249 63 N C -0.907 174.657 175.510 0.090 0.000 1.003 63 N CA -0.342 52.758 53.050 0.082 0.000 0.942 63 N CB 0.525 39.039 38.487 0.044 0.000 1.115 63 N HN 0.721 nan 8.380 nan 0.000 0.505 64 R N 1.747 122.292 120.500 0.076 0.000 2.532 64 R HA 0.597 4.965 4.340 0.046 0.000 0.295 64 R C 0.114 176.437 176.300 0.039 0.000 0.968 64 R CA -0.967 55.167 56.100 0.056 0.000 0.916 64 R CB 1.743 32.070 30.300 0.045 0.000 1.124 64 R HN 0.557 nan 8.270 nan 0.000 0.463 65 G N 1.720 110.538 108.800 0.031 0.000 2.481 65 G HA2 0.415 4.403 3.960 0.046 0.000 0.315 65 G HA3 0.415 4.403 3.960 0.046 0.000 0.315 65 G C -0.398 174.513 174.900 0.018 0.000 1.231 65 G CA -0.917 44.197 45.100 0.024 0.000 0.968 65 G HN 0.401 nan 8.290 nan 0.000 0.482 66 L N 1.746 122.978 121.223 0.015 0.000 2.700 66 L HA 0.095 4.463 4.340 0.046 0.000 0.276 66 L C 0.550 177.426 176.870 0.009 0.000 1.200 66 L CA 0.570 55.416 54.840 0.011 0.000 0.951 66 L CB -0.270 41.795 42.059 0.010 0.000 1.226 66 L HN 0.790 nan 8.230 nan 0.000 0.489 76 I N 2.328 122.917 120.570 0.031 0.000 2.581 76 I HA 0.060 4.258 4.170 0.046 0.000 0.285 76 I C 1.436 177.590 176.117 0.062 0.000 1.129 76 I CA 0.610 61.950 61.300 0.066 0.000 1.397 76 I CB 0.110 38.167 38.000 0.095 0.000 1.399 76 I HN 0.341 nan 8.210 nan 0.000 0.537 77 R N 2.686 123.222 120.500 0.060 0.000 2.156 77 R HA 0.161 4.529 4.340 0.046 0.000 0.207 77 R C 0.540 176.866 176.300 0.043 0.000 1.040 77 R CA 0.542 56.668 56.100 0.044 0.000 1.013 77 R CB 0.484 30.806 30.300 0.036 0.000 0.931 77 R HN 0.678 nan 8.270 nan 0.000 0.465 78 T N -0.266 114.321 114.554 0.055 0.000 2.775 78 T HA 0.479 4.857 4.350 0.046 0.000 0.320 78 T C -2.153 172.569 174.700 0.036 0.000 1.597 78 T CA -0.799 61.324 62.100 0.038 0.000 1.022 78 T CB 1.166 70.049 68.868 0.024 0.000 1.485 78 T HN 0.060 nan 8.240 nan 0.000 0.494 79 L N 0.157 121.373 121.223 -0.012 0.000 2.403 79 L HA 1.131 5.499 4.340 0.046 0.000 0.253 79 L C 0.076 176.867 176.870 -0.133 0.000 1.045 79 L CA -0.470 54.304 54.840 -0.110 0.000 0.845 79 L CB 1.432 43.397 42.059 -0.156 0.000 1.447 79 L HN 0.976 nan 8.230 nan 0.000 0.411 80 G N -0.782 107.890 108.800 -0.213 0.000 2.588 80 G HA2 0.699 4.687 3.960 0.046 0.000 0.281 80 G HA3 0.699 4.687 3.960 0.046 0.000 0.281 80 G C -1.572 173.221 174.900 -0.179 0.000 1.223 80 G CA -0.145 44.863 45.100 -0.154 0.000 0.871 80 G HN 0.776 nan 8.290 nan 0.000 0.492 81 S N -1.918 113.712 115.700 -0.117 0.000 2.709 81 S HA 0.929 5.427 4.470 0.046 0.000 0.302 81 S C -0.165 174.396 174.600 -0.065 0.000 1.127 81 S CA -0.034 58.111 58.200 -0.091 0.000 0.905 81 S CB 1.847 65.013 63.200 -0.056 0.000 1.151 81 S HN 1.595 nan 8.310 nan 0.000 0.510 82 G N -0.328 108.449 108.800 -0.039 0.000 2.692 82 G HA2 0.615 4.603 3.960 0.046 0.000 0.291 82 G HA3 0.615 4.603 3.960 0.046 0.000 0.291 82 G C -2.073 172.825 174.900 -0.003 0.000 1.423 82 G CA -0.491 44.597 45.100 -0.019 0.000 0.843 82 G HN 0.622 nan 8.290 nan 0.000 0.486 83 V N 1.096 121.014 119.914 0.007 0.000 2.483 83 V HA 0.378 4.525 4.120 0.046 0.000 0.297 83 V C -0.064 176.040 176.094 0.018 0.000 1.027 83 V CA -0.566 61.742 62.300 0.012 0.000 0.855 83 V CB 1.597 33.430 31.823 0.016 0.000 0.995 83 V HN 0.664 nan 8.190 nan 0.000 0.424 84 I N 6.007 126.585 120.570 0.015 0.000 2.421 84 I HA 0.098 4.296 4.170 0.046 0.000 0.291 84 I C 1.208 177.340 176.117 0.025 0.000 1.089 84 I CA -0.009 61.300 61.300 0.014 0.000 1.354 84 I CB 1.026 39.026 38.000 0.000 0.000 1.413 84 I HN 0.615 nan 8.210 nan 0.000 0.513 85 M N 3.856 123.484 119.600 0.046 0.000 2.435 85 M HA 0.100 4.607 4.480 0.046 0.000 0.265 85 M C 0.163 176.495 176.300 0.054 0.000 1.104 85 M CA 0.793 56.123 55.300 0.049 0.000 1.140 85 M CB -1.184 31.450 32.600 0.057 0.000 1.372 85 M HN 0.669 nan 8.290 nan 0.000 0.456 86 D N -2.137 118.307 120.400 0.073 0.000 2.622 86 D HA 0.186 4.854 4.640 0.046 0.000 0.255 86 D C 0.057 176.383 176.300 0.043 0.000 1.246 86 D CA -0.534 53.507 54.000 0.067 0.000 0.795 86 D CB 0.677 41.533 40.800 0.095 0.000 1.369 86 D HN -0.062 nan 8.370 nan 0.000 0.425 87 Q N -0.260 119.555 119.800 0.025 0.000 2.248 87 Q HA -0.136 4.232 4.340 0.046 0.000 0.208 87 Q C 1.466 177.446 176.000 -0.033 0.000 0.984 87 Q CA 1.320 57.121 55.803 -0.004 0.000 0.875 87 Q CB -0.152 28.587 28.738 0.003 0.000 0.910 87 Q HN 0.397 nan 8.270 nan 0.000 0.433 88 R N -0.599 119.895 120.500 -0.010 0.000 2.285 88 R HA -0.028 4.340 4.340 0.046 0.000 0.213 88 R C 1.082 177.229 176.300 -0.255 0.000 1.068 88 R CA 0.699 56.746 56.100 -0.088 0.000 1.004 88 R CB 0.088 30.391 30.300 0.004 0.000 0.873 88 R HN 0.418 nan 8.270 nan 0.000 0.467 89 G N -0.608 108.064 108.800 -0.214 0.000 2.138 89 G HA2 -0.260 3.728 3.960 0.046 0.000 0.193 89 G HA3 -0.260 3.728 3.960 0.046 0.000 0.193 89 G C -0.354 174.363 174.900 -0.305 0.000 0.998 89 G CA -0.653 44.271 45.100 -0.293 0.000 0.668 89 G HN 0.271 nan 8.290 nan 0.000 0.516 90 Y N 0.114 120.377 120.300 -0.061 0.000 2.335 90 Y HA 0.624 5.201 4.550 0.046 0.000 0.331 90 Y C 1.170 177.047 175.900 -0.039 0.000 1.094 90 Y CA -0.250 57.823 58.100 -0.045 0.000 1.253 90 Y CB 0.759 39.201 38.460 -0.030 0.000 1.203 90 Y HN 0.129 nan 8.280 nan 0.000 0.508 91 I N 4.917 125.556 120.570 0.115 0.000 2.545 91 I HA 0.364 4.562 4.170 0.046 0.000 0.292 91 I C -0.673 175.476 176.117 0.055 0.000 1.040 91 I CA -0.718 60.616 61.300 0.055 0.000 1.068 91 I CB 1.962 39.970 38.000 0.012 0.000 1.251 91 I HN 0.447 nan 8.210 nan 0.000 0.424 92 I N 4.262 124.855 120.570 0.038 0.000 2.437 92 I HA 0.452 4.650 4.170 0.046 0.000 0.298 92 I C 0.241 176.362 176.117 0.007 0.000 0.984 92 I CA 0.061 61.377 61.300 0.026 0.000 1.214 92 I CB 2.013 40.030 38.000 0.028 0.000 1.365 92 I HN 0.589 nan 8.210 nan 0.000 0.469 93 T N 3.989 118.538 114.554 -0.008 0.000 2.647 93 T HA 0.377 4.755 4.350 0.046 0.000 0.295 93 T C -1.107 173.557 174.700 -0.060 0.000 1.126 93 T CA -0.721 61.356 62.100 -0.038 0.000 1.040 93 T CB 1.364 70.201 68.868 -0.051 0.000 1.472 93 T HN 0.628 nan 8.240 nan 0.000 0.500 94 N N 0.992 119.611 118.700 -0.134 0.000 2.443 94 N HA 0.330 5.098 4.740 0.046 0.000 0.295 94 N C 0.921 176.298 175.510 -0.223 0.000 1.076 94 N CA -0.681 52.255 53.050 -0.190 0.000 0.919 94 N CB 1.618 39.884 38.487 -0.368 0.000 1.176 94 N HN 0.564 nan 8.380 nan 0.000 0.487 95 K N 1.498 121.835 120.400 -0.105 0.000 2.044 95 K HA -0.245 4.102 4.320 0.046 0.000 0.210 95 K C 1.824 178.396 176.600 -0.046 0.000 1.049 95 K CA 1.521 57.782 56.287 -0.044 0.000 0.927 95 K CB -0.129 32.386 32.500 0.024 0.000 0.713 95 K HN 0.703 nan 8.250 nan 0.000 0.443 96 H N -0.779 118.301 119.070 0.017 0.000 2.456 96 H HA -0.070 4.512 4.556 0.044 0.000 0.296 96 H C 1.905 177.236 175.328 0.005 0.000 1.079 96 H CA 1.278 57.333 56.048 0.011 0.000 1.322 96 H CB -0.574 29.195 29.762 0.013 0.000 1.388 96 H HN 0.058 nan 8.280 nan 0.000 0.538 97 V N 2.131 121.860 119.914 -0.308 0.000 2.427 97 V HA -0.211 3.936 4.120 0.046 0.000 0.248 97 V C 2.426 178.485 176.094 -0.059 0.000 1.051 97 V CA 1.848 64.056 62.300 -0.153 0.000 1.048 97 V CB -0.476 31.216 31.823 -0.219 0.000 0.666 97 V HN 0.531 nan 8.190 nan 0.000 0.456 98 I N -2.716 117.820 120.570 -0.056 0.000 3.956 98 I HA 0.297 4.495 4.170 0.046 0.000 0.333 98 I C 0.529 176.649 176.117 0.006 0.000 1.302 98 I CA -0.644 60.647 61.300 -0.015 0.000 1.122 98 I CB -0.877 37.114 38.000 -0.014 0.000 1.013 98 I HN 0.002 nan 8.210 nan 0.000 0.405 99 N N 3.089 121.798 118.700 0.015 0.000 2.412 99 N HA -0.043 4.725 4.740 0.046 0.000 0.254 99 N C 0.214 175.740 175.510 0.026 0.000 1.232 99 N CA 0.883 53.949 53.050 0.027 0.000 0.880 99 N CB 0.070 38.583 38.487 0.043 0.000 1.076 99 N HN 0.270 nan 8.380 nan 0.000 0.458 100 D N -1.711 118.703 120.400 0.023 0.000 3.059 100 D HA -0.192 4.475 4.640 0.046 0.000 0.220 100 D C -0.271 176.042 176.300 0.022 0.000 1.169 100 D CA 0.830 54.843 54.000 0.022 0.000 0.902 100 D CB -1.285 39.528 40.800 0.022 0.000 1.116 100 D HN 0.634 nan 8.370 nan 0.000 0.417 101 A N 0.492 123.326 122.820 0.024 0.000 2.477 101 A HA 0.199 4.547 4.320 0.046 0.000 0.246 101 A C 1.186 178.786 177.584 0.025 0.000 1.078 101 A CA 0.238 52.291 52.037 0.027 0.000 0.770 101 A CB 0.575 19.592 19.000 0.029 0.000 1.011 101 A HN -0.030 nan 8.150 nan 0.000 0.494 102 D N -0.132 120.284 120.400 0.026 0.000 2.216 102 D HA 0.035 4.703 4.640 0.046 0.000 0.208 102 D C 0.594 176.909 176.300 0.025 0.000 0.960 102 D CA 1.139 55.153 54.000 0.022 0.000 0.861 102 D CB 0.359 41.171 40.800 0.020 0.000 0.985 102 D HN 0.712 nan 8.370 nan 0.000 0.493 103 Q N 0.501 120.320 119.800 0.032 0.000 2.271 103 Q HA 0.413 4.781 4.340 0.046 0.000 0.268 103 Q C -1.658 174.373 176.000 0.051 0.000 1.021 103 Q CA -0.410 55.415 55.803 0.037 0.000 0.802 103 Q CB 1.846 30.603 28.738 0.032 0.000 1.282 103 Q HN -0.041 nan 8.270 nan 0.000 0.431 104 I N 5.276 125.879 120.570 0.055 0.000 2.330 104 I HA 0.393 4.591 4.170 0.046 0.000 0.289 104 I C -0.319 175.855 176.117 0.094 0.000 1.001 104 I CA -0.567 60.775 61.300 0.070 0.000 1.193 104 I CB 1.207 39.237 38.000 0.050 0.000 1.345 104 I HN 0.526 nan 8.210 nan 0.000 0.461 105 I N 6.739 127.392 120.570 0.138 0.000 2.412 105 I HA 0.408 4.606 4.170 0.046 0.000 0.296 105 I C -0.517 175.735 176.117 0.224 0.000 0.987 105 I CA -0.858 60.543 61.300 0.169 0.000 1.180 105 I CB 2.133 40.223 38.000 0.150 0.000 1.340 105 I HN 0.185 nan 8.210 nan 0.000 0.455 106 V N 5.521 125.563 119.914 0.212 0.000 2.409 106 V HA 0.636 4.784 4.120 0.046 0.000 0.291 106 V C 0.009 176.252 176.094 0.248 0.000 1.020 106 V CA -0.459 61.967 62.300 0.210 0.000 0.848 106 V CB 1.613 33.541 31.823 0.174 0.000 0.990 106 V HN 0.829 nan 8.190 nan 0.000 0.430 107 A N 5.789 128.749 122.820 0.232 0.000 2.331 107 A HA 0.884 5.232 4.320 0.046 0.000 0.320 107 A C -1.035 176.642 177.584 0.155 0.000 1.138 107 A CA -0.475 51.676 52.037 0.190 0.000 0.790 107 A CB 0.966 20.100 19.000 0.224 0.000 1.206 107 A HN 0.657 nan 8.150 nan 0.000 0.470 108 L N 1.326 122.634 121.223 0.142 0.000 2.399 108 L HA 0.338 4.706 4.340 0.046 0.000 0.265 108 L C 1.468 178.387 176.870 0.081 0.000 1.089 108 L CA -0.029 54.884 54.840 0.121 0.000 0.802 108 L CB 0.891 43.045 42.059 0.158 0.000 1.180 108 L HN 0.734 nan 8.230 nan 0.000 0.454 109 Q N 0.762 120.602 119.800 0.066 0.000 2.291 109 Q HA -0.144 4.224 4.340 0.046 0.000 0.205 109 Q C 0.915 176.941 176.000 0.043 0.000 0.970 109 Q CA 0.970 56.804 55.803 0.051 0.000 0.876 109 Q CB -0.386 28.377 28.738 0.042 0.000 0.935 109 Q HN 0.802 nan 8.270 nan 0.000 0.455 110 D N -1.187 119.242 120.400 0.047 0.000 2.352 110 D HA 0.073 4.741 4.640 0.046 0.000 0.232 110 D C 1.108 177.421 176.300 0.021 0.000 1.055 110 D CA 0.793 54.814 54.000 0.035 0.000 0.891 110 D CB -0.143 40.681 40.800 0.042 0.000 0.897 110 D HN 0.239 nan 8.370 nan 0.000 0.529 111 G N -0.134 108.677 108.800 0.019 0.000 2.195 111 G HA2 -0.309 3.679 3.960 0.046 0.000 0.246 111 G HA3 -0.309 3.679 3.960 0.046 0.000 0.246 111 G C 0.358 175.229 174.900 -0.050 0.000 0.984 111 G CA -0.149 44.946 45.100 -0.008 0.000 0.633 111 G HN 0.455 nan 8.290 nan 0.000 0.525 112 R N -0.143 120.324 120.500 -0.056 0.000 2.539 112 R HA 0.533 4.901 4.340 0.046 0.000 0.275 112 R C -0.339 175.801 176.300 -0.266 0.000 1.077 112 R CA 0.006 55.979 56.100 -0.212 0.000 1.097 112 R CB 1.408 31.598 30.300 -0.184 0.000 1.018 112 R HN 0.119 nan 8.270 nan 0.000 0.483 113 V N 4.249 123.873 119.914 -0.483 0.000 2.577 113 V HA 0.478 4.626 4.120 0.046 0.000 0.303 113 V C -0.913 174.881 176.094 -0.500 0.000 1.042 113 V CA -0.672 61.447 62.300 -0.303 0.000 0.872 113 V CB 1.398 33.127 31.823 -0.157 0.000 0.998 113 V HN 0.545 nan 8.190 nan 0.000 0.423 114 F N 1.318 121.280 119.950 0.020 0.000 2.611 114 F HA 0.591 5.145 4.527 0.046 0.000 0.324 114 F C 0.170 175.980 175.800 0.016 0.000 1.061 114 F CA -0.892 57.114 58.000 0.010 0.000 0.954 114 F CB 1.803 40.804 39.000 0.002 0.000 1.301 114 F HN 0.496 nan 8.300 nan 0.000 0.482 115 E N 1.299 121.632 120.200 0.222 0.000 2.174 115 E HA 0.678 5.056 4.350 0.046 0.000 0.282 115 E C -1.222 175.446 176.600 0.114 0.000 0.992 115 E CA -0.598 55.879 56.400 0.128 0.000 0.803 115 E CB 1.232 30.982 29.700 0.082 0.000 1.090 115 E HN 0.731 nan 8.360 nan 0.000 0.396 116 A N 4.116 126.985 122.820 0.081 0.000 2.306 116 A HA 0.549 4.897 4.320 0.046 0.000 0.330 116 A C -1.098 176.500 177.584 0.023 0.000 1.146 116 A CA -0.806 51.253 52.037 0.037 0.000 0.827 116 A CB 0.945 19.964 19.000 0.032 0.000 1.178 116 A HN 0.646 nan 8.150 nan 0.000 0.490 117 L N 1.673 122.897 121.223 0.003 0.000 2.309 117 L HA 0.677 5.044 4.340 0.046 0.000 0.282 117 L C -0.700 176.180 176.870 0.017 0.000 1.036 117 L CA -0.603 54.242 54.840 0.008 0.000 0.806 117 L CB 1.382 43.439 42.059 -0.002 0.000 1.220 117 L HN 0.612 nan 8.230 nan 0.000 0.429 118 L N 5.530 126.767 121.223 0.023 0.000 2.313 118 L HA 0.290 4.658 4.340 0.046 0.000 0.282 118 L C 0.429 177.321 176.870 0.036 0.000 1.092 118 L CA 0.392 55.248 54.840 0.028 0.000 0.831 118 L CB 1.277 43.349 42.059 0.022 0.000 1.159 118 L HN 0.667 nan 8.230 nan 0.000 0.442 119 V N 4.395 124.341 119.914 0.053 0.000 2.878 119 V HA 0.493 4.641 4.120 0.046 0.000 0.250 119 V C 1.086 177.205 176.094 0.041 0.000 1.075 119 V CA 0.869 63.210 62.300 0.068 0.000 1.096 119 V CB -0.642 31.257 31.823 0.127 0.000 0.724 119 V HN 1.013 nan 8.190 nan 0.000 0.467 120 G N -0.507 108.311 108.800 0.030 0.000 2.321 120 G HA2 0.478 4.466 3.960 0.046 0.000 0.298 120 G HA3 0.478 4.466 3.960 0.046 0.000 0.298 120 G C -1.000 173.907 174.900 0.012 0.000 1.385 120 G CA 0.138 45.248 45.100 0.016 0.000 0.856 120 G HN 0.582 nan 8.290 nan 0.000 0.584 121 S N -1.112 114.593 115.700 0.007 0.000 2.625 121 S HA 0.801 5.299 4.470 0.046 0.000 0.271 121 S C -2.014 172.589 174.600 0.004 0.000 1.161 121 S CA -0.457 57.747 58.200 0.006 0.000 0.820 121 S CB 2.629 65.835 63.200 0.009 0.000 1.137 121 S HN 1.183 nan 8.310 nan 0.000 0.470 122 D N 0.073 120.477 120.400 0.006 0.000 2.386 122 D HA 0.435 5.102 4.640 0.046 0.000 0.247 122 D C 0.999 177.308 176.300 0.015 0.000 1.336 122 D CA -0.045 53.957 54.000 0.004 0.000 0.976 122 D CB 1.616 42.412 40.800 -0.006 0.000 1.257 122 D HN 0.493 nan 8.370 nan 0.000 0.570 123 S N 3.513 119.224 115.700 0.019 0.000 2.419 123 S HA -0.158 4.339 4.470 0.046 0.000 0.233 123 S C 2.001 176.619 174.600 0.030 0.000 1.016 123 S CA 0.335 58.554 58.200 0.032 0.000 0.974 123 S CB -0.299 62.918 63.200 0.027 0.000 0.786 123 S HN 0.563 nan 8.310 nan 0.000 0.492 124 L N 1.933 123.162 121.223 0.011 0.000 1.955 124 L HA -0.132 4.236 4.340 0.046 0.000 0.213 124 L C 3.190 180.063 176.870 0.005 0.000 1.072 124 L CA 2.251 57.090 54.840 -0.001 0.000 0.755 124 L CB -1.788 40.257 42.059 -0.024 0.000 0.888 124 L HN 0.634 nan 8.230 nan 0.000 0.432 125 T N -4.688 109.864 114.554 -0.003 0.000 3.085 125 T HA -0.095 4.283 4.350 0.046 0.000 0.263 125 T C 0.894 175.634 174.700 0.067 0.000 1.127 125 T CA 0.631 62.732 62.100 0.002 0.000 1.103 125 T CB -0.071 68.783 68.868 -0.023 0.000 0.921 125 T HN 0.358 nan 8.240 nan 0.000 0.510 126 D N 0.003 120.446 120.400 0.072 0.000 2.907 126 D HA -0.134 4.534 4.640 0.046 0.000 0.226 126 D C -0.692 175.649 176.300 0.068 0.000 1.141 126 D CA 0.353 54.418 54.000 0.108 0.000 0.779 126 D CB -1.899 39.019 40.800 0.197 0.000 1.095 126 D HN 0.592 nan 8.370 nan 0.000 0.430 127 L N -0.337 120.907 121.223 0.036 0.000 2.325 127 L HA 0.833 5.200 4.340 0.046 0.000 0.278 127 L C 0.572 177.443 176.870 0.002 0.000 1.023 127 L CA -0.497 54.352 54.840 0.014 0.000 0.811 127 L CB 1.830 43.897 42.059 0.013 0.000 1.249 127 L HN 0.150 nan 8.230 nan 0.000 0.431 128 A N 2.615 125.431 122.820 -0.007 0.000 2.435 128 A HA 0.812 5.160 4.320 0.046 0.000 0.304 128 A C -1.191 176.398 177.584 0.008 0.000 1.064 128 A CA -0.505 51.531 52.037 -0.002 0.000 0.727 128 A CB 1.979 20.971 19.000 -0.013 0.000 1.284 128 A HN 0.359 nan 8.150 nan 0.000 0.415 129 V N 2.953 122.880 119.914 0.022 0.000 2.417 129 V HA 0.463 4.611 4.120 0.046 0.000 0.291 129 V C -0.243 175.892 176.094 0.068 0.000 1.024 129 V CA -0.219 62.110 62.300 0.049 0.000 0.861 129 V CB 1.102 32.955 31.823 0.049 0.000 0.985 129 V HN 0.770 nan 8.190 nan 0.000 0.436 130 L N 3.709 124.974 121.223 0.070 0.000 2.332 130 L HA 0.773 5.140 4.340 0.046 0.000 0.269 130 L C -0.451 176.446 176.870 0.046 0.000 1.016 130 L CA -1.032 53.836 54.840 0.048 0.000 0.809 130 L CB 1.820 43.890 42.059 0.019 0.000 1.280 130 L HN 0.473 nan 8.230 nan 0.000 0.447 131 K N 2.120 122.501 120.400 -0.030 0.000 2.507 131 K HA 0.609 4.957 4.320 0.046 0.000 0.251 131 K C -1.244 175.244 176.600 -0.186 0.000 0.943 131 K CA -0.352 55.830 56.287 -0.174 0.000 0.794 131 K CB 1.308 33.687 32.500 -0.202 0.000 1.188 131 K HN 0.554 nan 8.250 nan 0.000 0.428 132 I N 0.415 120.821 120.570 -0.273 0.000 2.648 132 I HA 0.627 4.825 4.170 0.046 0.000 0.304 132 I C -0.816 175.083 176.117 -0.363 0.000 1.009 132 I CA -0.899 60.212 61.300 -0.316 0.000 1.114 132 I CB 2.146 39.844 38.000 -0.503 0.000 1.293 132 I HN 0.353 nan 8.210 nan 0.000 0.449 133 N N 4.343 122.873 118.700 -0.285 0.000 2.518 133 N HA 0.628 5.396 4.740 0.046 0.000 0.254 133 N C -1.039 174.372 175.510 -0.165 0.000 0.979 133 N CA -0.301 52.630 53.050 -0.199 0.000 0.930 133 N CB 2.021 40.452 38.487 -0.093 0.000 1.152 133 N HN 0.867 nan 8.380 nan 0.000 0.505 134 A N 0.710 123.409 122.820 -0.201 0.000 2.374 134 A HA 0.557 4.904 4.320 0.046 0.000 0.317 134 A C 1.154 178.754 177.584 0.026 0.000 1.094 134 A CA -0.545 51.468 52.037 -0.040 0.000 0.765 134 A CB 0.799 19.669 19.000 -0.216 0.000 1.268 134 A HN 0.547 nan 8.150 nan 0.000 0.438 135 T N -0.093 114.521 114.554 0.100 0.000 2.896 135 T HA 0.215 4.592 4.350 0.046 0.000 0.263 135 T C 1.084 175.814 174.700 0.050 0.000 1.050 135 T CA 0.916 63.051 62.100 0.059 0.000 1.140 135 T CB -0.490 68.415 68.868 0.061 0.000 0.877 135 T HN 1.112 nan 8.240 nan 0.000 0.457 136 G N 0.557 109.404 108.800 0.079 0.000 2.504 136 G HA2 0.529 4.517 3.960 0.046 0.000 0.288 136 G HA3 0.529 4.517 3.960 0.046 0.000 0.288 136 G C 0.377 175.303 174.900 0.043 0.000 1.182 136 G CA -0.444 44.693 45.100 0.061 0.000 0.894 136 G HN 0.539 nan 8.290 nan 0.000 0.521 137 G N -1.147 107.670 108.800 0.029 0.000 2.614 137 G HA2 0.418 4.406 3.960 0.046 0.000 0.239 137 G HA3 0.418 4.406 3.960 0.046 0.000 0.239 137 G C -0.292 174.619 174.900 0.018 0.000 1.240 137 G CA -0.377 44.732 45.100 0.014 0.000 0.842 137 G HN 0.555 nan 8.290 nan 0.000 0.584 138 L N 2.434 123.656 121.223 -0.002 0.000 2.346 138 L HA 0.382 4.750 4.340 0.046 0.000 0.276 138 L C -1.788 175.085 176.870 0.004 0.000 1.006 138 L CA -1.932 52.906 54.840 -0.004 0.000 0.817 138 L CB 2.468 44.495 42.059 -0.052 0.000 1.272 138 L HN 0.408 nan 8.230 nan 0.000 0.421 139 P HA 0.153 nan 4.420 nan 0.000 0.271 139 P C -0.754 176.551 177.300 0.008 0.000 1.216 139 P CA -0.175 62.934 63.100 0.015 0.000 0.776 139 P CB 1.086 32.800 31.700 0.023 0.000 0.881 140 T N 0.059 114.616 114.554 0.006 0.000 2.924 140 T HA 0.505 4.883 4.350 0.046 0.000 0.291 140 T C -0.006 174.693 174.700 -0.000 0.000 1.045 140 T CA -0.978 61.125 62.100 0.005 0.000 1.015 140 T CB 1.201 70.074 68.868 0.007 0.000 1.103 140 T HN 0.226 nan 8.240 nan 0.000 0.496 141 I N 2.534 123.102 120.570 -0.002 0.000 2.529 141 I HA 0.379 4.577 4.170 0.046 0.000 0.284 141 I C -2.365 173.733 176.117 -0.030 0.000 1.082 141 I CA -2.177 59.114 61.300 -0.015 0.000 1.406 141 I CB 0.642 38.633 38.000 -0.015 0.000 1.405 141 I HN 0.503 nan 8.210 nan 0.000 0.548 142 P HA 0.278 nan 4.420 nan 0.000 0.271 142 P C -1.101 176.135 177.300 -0.107 0.000 1.220 142 P CA 0.310 63.373 63.100 -0.061 0.000 0.768 142 P CB 0.276 31.940 31.700 -0.060 0.000 0.848 143 I N 3.067 123.576 120.570 -0.102 0.000 2.466 143 I HA 0.312 4.509 4.170 0.046 0.000 0.289 143 I C -0.039 176.001 176.117 -0.129 0.000 1.026 143 I CA -0.670 60.535 61.300 -0.157 0.000 1.078 143 I CB 2.048 40.011 38.000 -0.061 0.000 1.249 143 I HN 0.214 nan 8.210 nan 0.000 0.429 144 N N 5.052 123.625 118.700 -0.213 0.000 2.626 144 N HA 0.368 5.136 4.740 0.046 0.000 0.242 144 N C 0.475 175.979 175.510 -0.010 0.000 1.005 144 N CA -0.322 52.668 53.050 -0.100 0.000 0.905 144 N CB 1.830 40.251 38.487 -0.111 0.000 1.128 144 N HN 0.745 nan 8.380 nan 0.000 0.512 145 A N 3.486 126.366 122.820 0.101 0.000 2.125 145 A HA -0.060 4.288 4.320 0.046 0.000 0.219 145 A C 1.842 179.541 177.584 0.192 0.000 1.156 145 A CA 1.056 53.234 52.037 0.235 0.000 0.671 145 A CB -0.051 19.034 19.000 0.142 0.000 0.794 145 A HN 0.697 nan 8.150 nan 0.000 0.459 146 R N -1.455 119.114 120.500 0.115 0.000 2.312 146 R HA 0.106 4.473 4.340 0.046 0.000 0.205 146 R C 0.455 176.809 176.300 0.091 0.000 0.904 146 R CA -0.258 55.894 56.100 0.086 0.000 1.052 146 R CB 0.117 30.447 30.300 0.050 0.000 1.014 146 R HN 0.262 nan 8.270 nan 0.000 0.503 147 R N 1.271 121.836 120.500 0.109 0.000 2.401 147 R HA 0.088 4.456 4.340 0.046 0.000 0.299 147 R C -0.917 175.449 176.300 0.110 0.000 1.064 147 R CA 0.175 56.313 56.100 0.063 0.000 1.000 147 R CB 0.652 30.936 30.300 -0.026 0.000 0.973 147 R HN -0.191 nan 8.270 nan 0.000 0.438 148 V N 8.959 128.855 119.914 -0.029 0.000 2.333 148 V HA 0.340 4.488 4.120 0.046 0.000 0.274 148 V C -2.002 173.864 176.094 -0.380 0.000 1.028 148 V CA -1.976 60.250 62.300 -0.123 0.000 0.851 148 V CB 1.445 33.205 31.823 -0.104 0.000 1.000 148 V HN 0.827 nan 8.190 nan 0.000 0.456 149 P HA 0.266 nan 4.420 nan 0.000 0.271 149 P C -0.773 176.364 177.300 -0.270 0.000 1.216 149 P CA 0.141 63.137 63.100 -0.173 0.000 0.771 149 P CB 0.282 31.990 31.700 0.013 0.000 0.864 150 H N 0.778 119.872 119.070 0.040 0.000 2.569 150 H HA 0.412 4.998 4.556 0.050 0.000 0.357 150 H C 0.207 175.546 175.328 0.019 0.000 1.153 150 H CA -1.104 54.960 56.048 0.028 0.000 1.193 150 H CB 1.106 30.881 29.762 0.023 0.000 1.602 150 H HN 0.286 nan 8.280 nan 0.000 0.523 151 I N 2.241 122.903 120.570 0.154 0.000 2.668 151 I HA -0.027 4.171 4.170 0.046 0.000 0.285 151 I C 1.242 177.400 176.117 0.068 0.000 1.168 151 I CA 1.379 62.726 61.300 0.080 0.000 1.424 151 I CB 0.281 38.316 38.000 0.058 0.000 1.377 151 I HN 1.118 nan 8.210 nan 0.000 0.560 152 G N 4.142 112.967 108.800 0.042 0.000 2.259 152 G HA2 -0.207 3.781 3.960 0.046 0.000 0.217 152 G HA3 -0.207 3.781 3.960 0.046 0.000 0.217 152 G C 0.027 174.946 174.900 0.032 0.000 1.001 152 G CA -0.511 44.608 45.100 0.032 0.000 0.627 152 G HN 0.574 nan 8.290 nan 0.000 0.501 153 D N 1.056 121.484 120.400 0.047 0.000 2.472 153 D HA 0.380 5.047 4.640 0.046 0.000 0.237 153 D C 0.976 177.265 176.300 -0.019 0.000 1.141 153 D CA 0.092 54.110 54.000 0.029 0.000 0.875 153 D CB 1.477 42.294 40.800 0.028 0.000 1.192 153 D HN 0.230 nan 8.370 nan 0.000 0.450 154 V N 2.397 122.284 119.914 -0.044 0.000 2.637 154 V HA 0.276 4.424 4.120 0.046 0.000 0.296 154 V C 0.548 176.544 176.094 -0.164 0.000 1.046 154 V CA -0.179 62.042 62.300 -0.132 0.000 1.066 154 V CB 1.144 32.846 31.823 -0.201 0.000 0.968 154 V HN 0.395 nan 8.190 nan 0.000 0.483 155 V N 3.489 123.292 119.914 -0.186 0.000 3.007 155 V HA 0.687 4.835 4.120 0.046 0.000 0.311 155 V C -0.936 175.050 176.094 -0.180 0.000 1.120 155 V CA -0.960 61.247 62.300 -0.155 0.000 0.980 155 V CB 2.155 33.926 31.823 -0.086 0.000 1.033 155 V HN 0.593 nan 8.190 nan 0.000 0.429 156 L N 2.593 123.731 121.223 -0.141 0.000 2.341 156 L HA 0.892 5.260 4.340 0.046 0.000 0.278 156 L C 0.296 177.130 176.870 -0.061 0.000 1.005 156 L CA -0.797 53.978 54.840 -0.108 0.000 0.818 156 L CB 1.905 43.909 42.059 -0.092 0.000 1.259 156 L HN 0.987 nan 8.230 nan 0.000 0.418 157 A N 4.965 127.759 122.820 -0.045 0.000 2.301 157 A HA 0.833 5.181 4.320 0.046 0.000 0.312 157 A C -0.539 177.036 177.584 -0.015 0.000 1.182 157 A CA -0.372 51.649 52.037 -0.026 0.000 0.826 157 A CB 0.559 19.545 19.000 -0.024 0.000 1.134 157 A HN 0.673 nan 8.150 nan 0.000 0.501 158 I N 2.001 122.565 120.570 -0.009 0.000 2.478 158 I HA 0.664 4.862 4.170 0.046 0.000 0.287 158 I C 0.497 176.611 176.117 -0.004 0.000 1.042 158 I CA -0.208 61.090 61.300 -0.003 0.000 1.067 158 I CB 2.171 40.169 38.000 -0.002 0.000 1.233 158 I HN 0.867 nan 8.210 nan 0.000 0.431 159 G N 3.842 112.640 108.800 -0.004 0.000 2.490 159 G HA2 0.171 4.159 3.960 0.046 0.000 0.308 159 G HA3 0.171 4.159 3.960 0.046 0.000 0.308 159 G C -1.685 173.208 174.900 -0.012 0.000 1.286 159 G CA -0.473 44.618 45.100 -0.014 0.000 0.825 159 G HN 0.454 nan 8.290 nan 0.000 0.479 160 N N 1.647 120.328 118.700 -0.032 0.000 2.818 160 N HA 0.391 5.159 4.740 0.046 0.000 0.301 160 N C -2.441 173.052 175.510 -0.029 0.000 1.821 160 N CA -1.746 51.291 53.050 -0.023 0.000 0.930 160 N CB 1.128 39.581 38.487 -0.057 0.000 1.263 160 N HN 0.274 nan 8.380 nan 0.000 0.487 161 P HA -0.042 nan 4.420 nan 0.000 0.264 161 P C -0.365 176.949 177.300 0.025 0.000 1.193 161 P CA 0.439 63.497 63.100 -0.070 0.000 0.763 161 P CB 0.237 31.942 31.700 0.009 0.000 0.810 162 Y N 0.587 120.925 120.300 0.063 0.000 4.469 162 Y HA -0.322 4.256 4.550 0.047 0.000 0.220 162 Y C 1.281 177.221 175.900 0.067 0.000 1.078 162 Y CA 1.202 59.344 58.100 0.069 0.000 1.881 162 Y CB -2.789 35.706 38.460 0.058 0.000 1.608 162 Y HN 0.497 nan 8.280 nan 0.000 0.634 163 N N -0.629 118.149 118.700 0.129 0.000 2.725 163 N HA -0.232 4.536 4.740 0.046 0.000 0.249 163 N C 0.349 175.947 175.510 0.146 0.000 1.103 163 N CA 1.222 54.358 53.050 0.143 0.000 0.707 163 N CB -1.142 37.460 38.487 0.191 0.000 1.043 163 N HN 0.678 nan 8.380 nan 0.000 0.553 164 L N -1.177 120.130 121.223 0.140 0.000 2.492 164 L HA 0.272 4.640 4.340 0.046 0.000 0.223 164 L C 1.432 178.355 176.870 0.088 0.000 1.132 164 L CA 0.643 55.552 54.840 0.114 0.000 0.850 164 L CB -0.378 41.752 42.059 0.118 0.000 0.966 164 L HN 0.510 nan 8.230 nan 0.000 0.454 165 G N -0.109 108.743 108.800 0.087 0.000 2.539 165 G HA2 -0.166 3.821 3.960 0.046 0.000 0.686 165 G HA3 -0.166 3.821 3.960 0.046 0.000 0.686 165 G C -0.751 174.183 174.900 0.056 0.000 1.258 165 G CA -0.863 44.281 45.100 0.073 0.000 0.846 165 G HN 0.028 nan 8.290 nan 0.000 0.647 166 Q N -0.142 119.687 119.800 0.047 0.000 2.304 166 Q HA 0.352 4.720 4.340 0.046 0.000 0.315 166 Q C -0.123 175.897 176.000 0.034 0.000 1.075 166 Q CA 1.098 56.922 55.803 0.034 0.000 0.988 166 Q CB 0.175 28.932 28.738 0.031 0.000 1.146 166 Q HN 0.582 nan 8.270 nan 0.000 0.383 167 T N 5.053 119.624 114.554 0.028 0.000 2.861 167 T HA 0.510 4.888 4.350 0.046 0.000 0.287 167 T C -0.764 173.949 174.700 0.022 0.000 1.003 167 T CA -0.654 61.464 62.100 0.031 0.000 0.977 167 T CB 0.792 69.683 68.868 0.039 0.000 0.996 167 T HN 0.407 nan 8.240 nan 0.000 0.448 168 I N 3.919 124.503 120.570 0.023 0.000 2.377 168 I HA 0.480 4.678 4.170 0.046 0.000 0.293 168 I C 0.692 176.817 176.117 0.014 0.000 0.987 168 I CA -0.743 60.566 61.300 0.016 0.000 1.185 168 I CB 1.133 39.148 38.000 0.024 0.000 1.341 168 I HN 0.733 nan 8.210 nan 0.000 0.455 169 T N 2.934 117.487 114.554 -0.002 0.000 2.907 169 T HA 0.548 4.926 4.350 0.046 0.000 0.292 169 T C -0.567 174.113 174.700 -0.033 0.000 1.043 169 T CA -0.834 61.262 62.100 -0.007 0.000 1.003 169 T CB 2.946 71.810 68.868 -0.006 0.000 1.084 169 T HN 0.559 nan 8.240 nan 0.000 0.483 170 Q N 0.783 120.561 119.800 -0.037 0.000 2.342 170 Q HA 0.680 5.048 4.340 0.046 0.000 0.267 170 Q C -0.597 175.358 176.000 -0.075 0.000 1.038 170 Q CA -0.560 55.191 55.803 -0.086 0.000 0.832 170 Q CB 1.770 30.456 28.738 -0.087 0.000 1.323 170 Q HN 1.151 nan 8.270 nan 0.000 0.448 171 G N 2.389 111.126 108.800 -0.105 0.000 2.753 171 G HA2 0.622 4.609 3.960 0.046 0.000 0.303 171 G HA3 0.622 4.609 3.960 0.046 0.000 0.303 171 G C -1.143 173.702 174.900 -0.092 0.000 1.242 171 G CA -0.345 44.708 45.100 -0.079 0.000 0.810 171 G HN 0.723 nan 8.290 nan 0.000 0.515 172 I N -2.375 118.154 120.570 -0.068 0.000 3.174 172 I HA 0.657 4.854 4.170 0.046 0.000 0.313 172 I C -0.746 175.344 176.117 -0.046 0.000 1.155 172 I CA -1.468 59.799 61.300 -0.055 0.000 0.977 172 I CB 2.332 40.314 38.000 -0.031 0.000 1.248 172 I HN 0.367 nan 8.210 nan 0.000 0.453 173 I N 2.439 122.994 120.570 -0.026 0.000 2.436 173 I HA 0.105 4.302 4.170 0.046 0.000 0.289 173 I C 0.777 176.887 176.117 -0.012 0.000 1.083 173 I CA 0.229 61.521 61.300 -0.014 0.000 1.372 173 I CB 1.362 39.369 38.000 0.012 0.000 1.408 173 I HN 0.697 nan 8.210 nan 0.000 0.516 174 S N 4.945 120.626 115.700 -0.032 0.000 2.478 174 S HA 0.293 4.791 4.470 0.046 0.000 0.222 174 S C 0.536 175.132 174.600 -0.008 0.000 1.008 174 S CA 0.149 58.330 58.200 -0.032 0.000 0.928 174 S CB 0.279 63.436 63.200 -0.072 0.000 0.781 174 S HN 0.808 nan 8.310 nan 0.000 0.518 175 A N 0.895 123.719 122.820 0.008 0.000 2.590 175 A HA 0.556 4.903 4.320 0.046 0.000 0.296 175 A C -0.673 176.946 177.584 0.057 0.000 1.050 175 A CA -0.719 51.339 52.037 0.036 0.000 0.697 175 A CB 0.592 19.619 19.000 0.044 0.000 1.277 175 A HN 0.164 nan 8.150 nan 0.000 0.411 176 T N -0.174 114.417 114.554 0.062 0.000 3.331 176 T HA 0.670 5.048 4.350 0.046 0.000 0.381 176 T C 0.584 175.319 174.700 0.059 0.000 1.656 176 T CA 0.407 62.545 62.100 0.063 0.000 1.453 176 T CB -0.034 68.866 68.868 0.054 0.000 1.066 176 T HN 2.683 nan 8.240 nan 0.000 0.655 177 G N 2.217 111.067 108.800 0.084 0.000 2.756 177 G HA2 0.075 4.062 3.960 0.046 0.000 0.678 177 G HA3 0.075 4.062 3.960 0.046 0.000 0.678 177 G C -1.204 173.734 174.900 0.063 0.000 1.349 177 G CA -1.271 43.868 45.100 0.066 0.000 0.847 177 G HN 0.780 nan 8.290 nan 0.000 0.548 178 R N -0.590 119.938 120.500 0.047 0.000 2.651 178 R HA 0.569 4.937 4.340 0.046 0.000 0.278 178 R C 0.644 176.955 176.300 0.018 0.000 1.010 178 R CA -0.955 55.168 56.100 0.039 0.000 0.896 178 R CB 1.419 31.748 30.300 0.049 0.000 1.211 178 R HN 0.373 nan 8.270 nan 0.000 0.456 179 I N 0.627 121.206 120.570 0.015 0.000 2.584 179 I HA 0.070 4.268 4.170 0.046 0.000 0.255 179 I C 1.431 177.550 176.117 0.004 0.000 1.145 179 I CA 1.112 62.416 61.300 0.006 0.000 1.462 179 I CB -0.105 37.899 38.000 0.006 0.000 1.102 179 I HN 0.722 nan 8.210 nan 0.000 0.433 180 G N -0.650 108.155 108.800 0.008 0.000 2.705 180 G HA2 0.559 4.546 3.960 0.046 0.000 0.299 180 G HA3 0.559 4.546 3.960 0.046 0.000 0.299 180 G C -0.649 174.255 174.900 0.006 0.000 1.315 180 G CA -0.695 44.408 45.100 0.006 0.000 1.045 180 G HN -0.017 nan 8.290 nan 0.000 0.517 181 L N 1.057 122.282 121.223 0.004 0.000 2.490 181 L HA 0.236 4.604 4.340 0.046 0.000 0.274 181 L C 0.348 177.221 176.870 0.006 0.000 1.201 181 L CA -0.041 54.800 54.840 0.002 0.000 0.869 181 L CB 0.317 42.376 42.059 0.001 0.000 1.123 181 L HN 0.878 nan 8.230 nan 0.000 0.484 182 N N 1.403 120.105 118.700 0.003 0.000 3.020 182 N HA 0.409 5.177 4.740 0.046 0.000 0.248 182 N C -2.483 173.018 175.510 -0.015 0.000 1.480 182 N CA -1.275 51.776 53.050 0.002 0.000 0.874 182 N CB 1.080 39.575 38.487 0.013 0.000 1.433 182 N HN 0.024 nan 8.380 nan 0.000 0.530 183 P HA -0.166 nan 4.420 nan 0.000 0.218 183 P C 0.963 178.189 177.300 -0.124 0.000 1.146 183 P CA 1.728 64.796 63.100 -0.055 0.000 0.813 183 P CB -0.090 31.585 31.700 -0.042 0.000 0.778 184 T N -5.268 109.186 114.554 -0.166 0.000 3.055 184 T HA 0.159 4.537 4.350 0.046 0.000 0.265 184 T C 1.735 176.404 174.700 -0.052 0.000 1.111 184 T CA 0.833 62.789 62.100 -0.239 0.000 1.118 184 T CB -0.994 67.702 68.868 -0.288 0.000 0.909 184 T HN 0.242 nan 8.240 nan 0.000 0.501 185 G N 1.389 110.175 108.800 -0.023 0.000 2.189 185 G HA2 -0.262 3.726 3.960 0.046 0.000 0.267 185 G HA3 -0.262 3.726 3.960 0.046 0.000 0.267 185 G C 0.274 175.180 174.900 0.011 0.000 0.975 185 G CA 0.400 45.498 45.100 -0.003 0.000 0.644 185 G HN 0.722 nan 8.290 nan 0.000 0.537 186 R N -1.273 119.252 120.500 0.042 0.000 2.930 186 R HA 0.608 4.976 4.340 0.046 0.000 0.257 186 R C 0.344 176.638 176.300 -0.010 0.000 1.107 186 R CA -0.819 55.273 56.100 -0.013 0.000 0.999 186 R CB 0.650 30.881 30.300 -0.114 0.000 1.209 186 R HN 0.110 nan 8.270 nan 0.000 0.486 187 Q N 0.124 119.880 119.800 -0.074 0.000 2.214 187 Q HA 0.210 4.577 4.340 0.046 0.000 0.229 187 Q C 0.070 176.038 176.000 -0.053 0.000 0.835 187 Q CA 0.282 56.060 55.803 -0.040 0.000 0.953 187 Q CB 0.766 29.478 28.738 -0.043 0.000 1.131 187 Q HN 0.477 nan 8.270 nan 0.000 0.501 188 N N 0.063 118.677 118.700 -0.143 0.000 2.235 188 N HA 0.147 4.914 4.740 0.046 0.000 0.231 188 N C -0.629 174.820 175.510 -0.102 0.000 1.177 188 N CA -0.054 52.918 53.050 -0.130 0.000 0.874 188 N CB 0.533 38.913 38.487 -0.178 0.000 1.097 188 N HN 0.020 nan 8.380 nan 0.000 0.518 189 F N 1.243 121.204 119.950 0.019 0.000 2.471 189 F HA 0.242 4.783 4.527 0.024 0.000 0.353 189 F C 1.150 177.012 175.800 0.103 0.000 1.113 189 F CA -0.235 57.809 58.000 0.072 0.000 1.262 189 F CB 0.707 39.772 39.000 0.108 0.000 1.146 189 F HN -0.201 nan 8.300 nan 0.000 0.578 190 L N 2.993 124.418 121.223 0.336 0.000 2.350 190 L HA 0.339 4.707 4.340 0.046 0.000 0.275 190 L C -0.100 176.881 176.870 0.185 0.000 1.099 190 L CA -0.445 54.511 54.840 0.194 0.000 0.808 190 L CB 1.304 43.444 42.059 0.136 0.000 1.149 190 L HN 0.571 nan 8.230 nan 0.000 0.442 191 Q N 1.531 121.363 119.800 0.054 0.000 2.342 191 Q HA 0.516 4.884 4.340 0.046 0.000 0.267 191 Q C -1.135 174.761 176.000 -0.172 0.000 1.038 191 Q CA -0.395 55.303 55.803 -0.174 0.000 0.832 191 Q CB 2.423 31.051 28.738 -0.183 0.000 1.323 191 Q HN 0.625 nan 8.270 nan 0.000 0.448 192 T N 0.512 114.915 114.554 -0.253 0.000 2.894 192 T HA 0.225 4.603 4.350 0.046 0.000 0.309 192 T C -0.867 173.734 174.700 -0.166 0.000 1.208 192 T CA -0.541 61.466 62.100 -0.155 0.000 1.016 192 T CB 1.078 69.886 68.868 -0.100 0.000 1.192 192 T HN 0.761 nan 8.240 nan 0.000 0.491 193 D N 1.474 121.808 120.400 -0.110 0.000 2.363 193 D HA 0.282 4.950 4.640 0.046 0.000 0.214 193 D C 0.790 177.050 176.300 -0.067 0.000 1.093 193 D CA -0.275 53.672 54.000 -0.087 0.000 0.837 193 D CB -0.205 40.557 40.800 -0.063 0.000 0.948 193 D HN 0.637 nan 8.370 nan 0.000 0.507 194 A N 0.592 123.369 122.820 -0.071 0.000 2.524 194 A HA 0.290 4.638 4.320 0.046 0.000 0.250 194 A C 0.611 178.167 177.584 -0.047 0.000 1.078 194 A CA -0.240 51.763 52.037 -0.058 0.000 0.761 194 A CB 0.040 19.003 19.000 -0.063 0.000 1.012 194 A HN 0.150 nan 8.150 nan 0.000 0.500 195 S N 2.247 117.928 115.700 -0.031 0.000 2.546 195 S HA 0.230 4.728 4.470 0.046 0.000 0.290 195 S C 0.118 174.706 174.600 -0.019 0.000 1.262 195 S CA 0.170 58.358 58.200 -0.021 0.000 1.083 195 S CB -0.236 62.961 63.200 -0.004 0.000 0.859 195 S HN 0.457 nan 8.310 nan 0.000 0.495 196 I N 4.500 125.056 120.570 -0.025 0.000 2.433 196 I HA 0.475 4.672 4.170 0.046 0.000 0.292 196 I C 0.283 176.370 176.117 -0.049 0.000 1.001 196 I CA -0.552 60.732 61.300 -0.027 0.000 1.119 196 I CB 1.533 39.522 38.000 -0.018 0.000 1.289 196 I HN 0.542 nan 8.210 nan 0.000 0.438 197 N N 3.156 121.807 118.700 -0.081 0.000 2.697 197 N HA 0.334 5.102 4.740 0.046 0.000 0.272 197 N C -0.707 174.648 175.510 -0.258 0.000 1.381 197 N CA -0.747 52.188 53.050 -0.191 0.000 0.797 197 N CB 1.345 39.772 38.487 -0.100 0.000 1.523 197 N HN 0.417 nan 8.380 nan 0.000 0.518 198 H N 0.218 119.091 119.070 -0.328 0.000 3.070 198 H HA 0.161 4.745 4.556 0.047 0.000 0.313 198 H C 1.359 176.451 175.328 -0.394 0.000 0.997 198 H CA 1.603 57.459 56.048 -0.320 0.000 1.438 198 H CB 0.292 29.850 29.762 -0.339 0.000 1.455 198 H HN 0.964 nan 8.280 nan 0.000 0.575 199 G N 3.250 112.003 108.800 -0.079 0.000 2.278 199 G HA2 -0.290 3.698 3.960 0.046 0.000 0.210 199 G HA3 -0.290 3.698 3.960 0.046 0.000 0.210 199 G C 1.241 176.096 174.900 -0.075 0.000 1.000 199 G CA 0.201 45.236 45.100 -0.108 0.000 0.635 199 G HN 0.551 nan 8.290 nan 0.000 0.495 200 N N 0.845 119.515 118.700 -0.051 0.000 2.416 200 N HA 0.243 5.011 4.740 0.046 0.000 0.177 200 N C 1.029 176.540 175.510 0.002 0.000 1.036 200 N CA 0.765 53.800 53.050 -0.025 0.000 0.901 200 N CB 0.145 38.622 38.487 -0.017 0.000 0.976 200 N HN 0.332 nan 8.380 nan 0.000 0.444 201 S N -0.468 115.251 115.700 0.033 0.000 2.563 201 S HA 0.249 4.747 4.470 0.046 0.000 0.294 201 S C 1.371 175.962 174.600 -0.016 0.000 1.279 201 S CA 0.833 59.067 58.200 0.058 0.000 1.069 201 S CB 0.295 63.586 63.200 0.151 0.000 0.828 201 S HN 0.611 nan 8.310 nan 0.000 0.497 202 G N 2.477 111.276 108.800 -0.002 0.000 2.199 202 G HA2 -0.190 3.797 3.960 0.046 0.000 0.254 202 G HA3 -0.190 3.797 3.960 0.046 0.000 0.254 202 G C 0.438 175.334 174.900 -0.008 0.000 0.982 202 G CA 0.010 45.095 45.100 -0.024 0.000 0.632 202 G HN 1.097 nan 8.290 nan 0.000 0.529 203 G N -0.094 108.705 108.800 -0.002 0.000 2.563 203 G HA2 0.751 4.739 3.960 0.046 0.000 0.283 203 G HA3 0.751 4.739 3.960 0.046 0.000 0.283 203 G C 0.329 175.236 174.900 0.012 0.000 1.309 203 G CA 0.397 45.497 45.100 -0.001 0.000 1.022 203 G HN 1.514 nan 8.290 nan 0.000 0.501 204 A N -1.139 121.685 122.820 0.007 0.000 2.303 204 A HA 0.653 5.001 4.320 0.046 0.000 0.317 204 A C -0.918 176.667 177.584 0.002 0.000 1.149 204 A CA -0.458 51.584 52.037 0.008 0.000 0.822 204 A CB 1.425 20.423 19.000 -0.003 0.000 1.131 204 A HN 0.809 nan 8.150 nan 0.000 0.493 205 L N 3.275 124.502 121.223 0.007 0.000 2.319 205 L HA 0.649 5.016 4.340 0.046 0.000 0.281 205 L C -0.336 176.519 176.870 -0.024 0.000 1.005 205 L CA -0.322 54.514 54.840 -0.006 0.000 0.828 205 L CB 1.510 43.578 42.059 0.015 0.000 1.227 205 L HN 0.754 nan 8.230 nan 0.000 0.415 206 V N 2.193 122.079 119.914 -0.046 0.000 2.960 206 V HA 0.769 4.917 4.120 0.046 0.000 0.315 206 V C -0.283 175.765 176.094 -0.078 0.000 1.087 206 V CA -0.764 61.496 62.300 -0.067 0.000 0.982 206 V CB 1.753 33.540 31.823 -0.060 0.000 1.039 206 V HN 0.875 nan 8.190 nan 0.000 0.437 207 N N 1.044 119.695 118.700 -0.082 0.000 2.495 207 N HA 0.260 5.028 4.740 0.046 0.000 0.294 207 N C 1.145 176.618 175.510 -0.061 0.000 1.276 207 N CA -0.030 52.974 53.050 -0.077 0.000 0.973 207 N CB 0.203 38.653 38.487 -0.062 0.000 1.143 207 N HN 0.927 nan 8.380 nan 0.000 0.589 208 S N -1.408 114.272 115.700 -0.033 0.000 2.547 208 S HA -0.004 4.494 4.470 0.046 0.000 0.235 208 S C 1.353 175.993 174.600 0.067 0.000 0.980 208 S CA 0.309 58.544 58.200 0.057 0.000 0.941 208 S CB -0.777 62.529 63.200 0.177 0.000 0.763 208 S HN 0.516 nan 8.310 nan 0.000 0.532 209 L N 0.459 121.692 121.223 0.017 0.000 2.592 209 L HA 0.378 4.746 4.340 0.046 0.000 0.227 209 L C 1.893 178.757 176.870 -0.010 0.000 1.127 209 L CA 0.335 55.180 54.840 0.008 0.000 0.884 209 L CB -0.570 41.483 42.059 -0.010 0.000 1.065 209 L HN 0.549 nan 8.230 nan 0.000 0.457 210 G N 0.322 109.109 108.800 -0.021 0.000 2.175 210 G HA2 -0.248 3.740 3.960 0.046 0.000 0.244 210 G HA3 -0.248 3.740 3.960 0.046 0.000 0.244 210 G C 0.069 174.929 174.900 -0.067 0.000 0.982 210 G CA -0.270 44.811 45.100 -0.031 0.000 0.641 210 G HN 0.444 nan 8.290 nan 0.000 0.527 211 E N 0.028 120.170 120.200 -0.096 0.000 2.316 211 E HA 0.431 4.809 4.350 0.046 0.000 0.275 211 E C 0.386 176.855 176.600 -0.218 0.000 1.029 211 E CA -0.766 55.534 56.400 -0.168 0.000 0.871 211 E CB 1.325 30.909 29.700 -0.193 0.000 1.022 211 E HN 0.249 nan 8.360 nan 0.000 0.418 212 L N 4.194 125.253 121.223 -0.274 0.000 2.534 212 L HA -0.062 4.305 4.340 0.046 0.000 0.271 212 L C 0.533 177.168 176.870 -0.392 0.000 1.178 212 L CA 0.756 55.444 54.840 -0.254 0.000 0.907 212 L CB 0.359 42.303 42.059 -0.192 0.000 1.164 212 L HN 0.732 nan 8.230 nan 0.000 0.482 213 M N 3.422 122.948 119.600 -0.123 0.000 2.615 213 M HA 0.413 4.921 4.480 0.046 0.000 0.262 213 M C 0.795 177.242 176.300 0.245 0.000 1.198 213 M CA 0.697 56.032 55.300 0.059 0.000 1.165 213 M CB -0.141 32.479 32.600 0.034 0.000 1.310 213 M HN 0.710 nan 8.290 nan 0.000 0.494 214 G N 0.188 109.074 108.800 0.144 0.000 2.441 214 G HA2 0.484 4.472 3.960 0.046 0.000 0.294 214 G HA3 0.484 4.472 3.960 0.046 0.000 0.294 214 G C -1.698 173.266 174.900 0.107 0.000 1.393 214 G CA -0.671 44.524 45.100 0.159 0.000 0.796 214 G HN -0.014 nan 8.290 nan 0.000 0.494 215 I N 1.945 122.582 120.570 0.112 0.000 2.355 215 I HA 0.301 4.499 4.170 0.046 0.000 0.288 215 I C -0.494 175.687 176.117 0.108 0.000 0.999 215 I CA -1.215 60.139 61.300 0.089 0.000 1.163 215 I CB 1.117 39.166 38.000 0.081 0.000 1.316 215 I HN 0.315 nan 8.210 nan 0.000 0.454 216 N N 4.610 123.359 118.700 0.082 0.000 2.492 216 N HA 0.110 4.878 4.740 0.046 0.000 0.262 216 N C 0.698 176.279 175.510 0.118 0.000 1.202 216 N CA 0.133 53.237 53.050 0.090 0.000 0.926 216 N CB 1.139 39.658 38.487 0.052 0.000 1.078 216 N HN 0.670 nan 8.380 nan 0.000 0.454 217 T N -1.123 113.520 114.554 0.149 0.000 2.891 217 T HA 0.390 4.768 4.350 0.046 0.000 0.294 217 T C 0.700 175.512 174.700 0.186 0.000 1.065 217 T CA -0.826 61.386 62.100 0.186 0.000 0.936 217 T CB 0.390 69.341 68.868 0.138 0.000 1.415 217 T HN 0.315 nan 8.240 nan 0.000 0.572 218 L N 1.047 122.388 121.223 0.197 0.000 2.482 218 L HA 0.352 4.720 4.340 0.046 0.000 0.273 218 L C 0.252 177.195 176.870 0.122 0.000 1.228 218 L CA 0.157 55.072 54.840 0.125 0.000 0.827 218 L CB 0.434 42.408 42.059 -0.142 0.000 1.099 218 L HN 0.768 nan 8.230 nan 0.000 0.494 219 S N 3.521 119.301 115.700 0.134 0.000 2.531 219 S HA 0.221 4.718 4.470 0.046 0.000 0.279 219 S C -0.134 174.575 174.600 0.182 0.000 1.305 219 S CA -0.498 57.763 58.200 0.102 0.000 1.058 219 S CB 0.255 63.412 63.200 -0.072 0.000 0.899 219 S HN 0.473 nan 8.310 nan 0.000 0.493 229 P HA 0.484 nan 4.420 nan 0.000 0.274 229 P C -0.803 176.490 177.300 -0.012 0.000 1.231 229 P CA -0.370 62.700 63.100 -0.050 0.000 0.790 229 P CB 1.385 33.060 31.700 -0.043 0.000 0.951 230 E N -0.227 119.986 120.200 0.021 0.000 2.234 230 E HA 0.436 4.814 4.350 0.046 0.000 0.266 230 E C 0.208 176.815 176.600 0.012 0.000 0.877 230 E CA -0.460 55.945 56.400 0.008 0.000 0.758 230 E CB 0.981 30.681 29.700 -0.001 0.000 1.170 230 E HN 0.777 nan 8.360 nan 0.000 0.415 231 G N 4.174 112.971 108.800 -0.004 0.000 2.198 231 G HA2 -0.241 3.746 3.960 0.046 0.000 0.260 231 G HA3 -0.241 3.746 3.960 0.046 0.000 0.260 231 G C -0.098 174.764 174.900 -0.063 0.000 1.025 231 G CA 0.511 45.593 45.100 -0.030 0.000 0.769 231 G HN 0.485 nan 8.290 nan 0.000 0.507 232 I N 0.913 121.459 120.570 -0.040 0.000 2.420 232 I HA 0.628 4.826 4.170 0.046 0.000 0.282 232 I C 0.682 176.649 176.117 -0.251 0.000 1.019 232 I CA -0.185 61.023 61.300 -0.153 0.000 1.130 232 I CB 1.624 39.651 38.000 0.045 0.000 1.262 232 I HN 0.226 nan 8.210 nan 0.000 0.454 233 G N 4.959 113.446 108.800 -0.522 0.000 2.642 233 G HA2 0.812 4.799 3.960 0.046 0.000 0.293 233 G HA3 0.812 4.799 3.960 0.046 0.000 0.293 233 G C -1.542 172.889 174.900 -0.782 0.000 1.341 233 G CA -0.403 44.438 45.100 -0.432 0.000 0.916 233 G HN 0.242 nan 8.290 nan 0.000 0.474 234 F N -0.329 119.544 119.950 -0.129 0.000 2.588 234 F HA 0.824 5.375 4.527 0.040 0.000 0.314 234 F C 0.392 176.170 175.800 -0.036 0.000 1.069 234 F CA -0.703 57.200 58.000 -0.162 0.000 0.931 234 F CB 2.817 41.525 39.000 -0.487 0.000 1.260 234 F HN 0.744 nan 8.300 nan 0.000 0.465 235 A N 1.828 124.813 122.820 0.275 0.000 2.515 235 A HA 0.781 5.129 4.320 0.046 0.000 0.298 235 A C -1.559 176.243 177.584 0.363 0.000 1.059 235 A CA -0.669 51.522 52.037 0.256 0.000 0.698 235 A CB 1.219 20.309 19.000 0.149 0.000 1.289 235 A HN 0.544 nan 8.150 nan 0.000 0.404 236 I N 3.129 123.867 120.570 0.281 0.000 2.396 236 I HA 0.243 4.440 4.170 0.046 0.000 0.289 236 I C -1.937 174.245 176.117 0.109 0.000 1.056 236 I CA -2.048 59.354 61.300 0.170 0.000 1.365 236 I CB 0.442 38.506 38.000 0.107 0.000 1.407 236 I HN 0.395 nan 8.210 nan 0.000 0.509 237 P HA -0.066 nan 4.420 nan 0.000 0.265 237 P C 0.893 178.197 177.300 0.006 0.000 1.187 237 P CA 0.044 63.161 63.100 0.028 0.000 0.766 237 P CB 0.257 31.917 31.700 -0.067 0.000 0.820 238 F N 2.393 122.339 119.950 -0.007 0.000 2.202 238 F HA -0.213 4.317 4.527 0.004 0.000 0.301 238 F C 1.836 177.624 175.800 -0.020 0.000 1.082 238 F CA 1.121 59.114 58.000 -0.012 0.000 1.313 238 F CB -1.463 37.529 39.000 -0.013 0.000 1.024 238 F HN 0.156 nan 8.300 nan 0.000 0.495 239 Q N 0.945 120.247 119.800 -0.829 0.000 2.079 239 Q HA -0.086 4.281 4.340 0.046 0.000 0.200 239 Q C 2.151 178.000 176.000 -0.252 0.000 0.974 239 Q CA 1.697 57.151 55.803 -0.582 0.000 0.840 239 Q CB -0.665 27.694 28.738 -0.631 0.000 0.898 239 Q HN 0.560 nan 8.270 nan 0.000 0.430 240 L N 0.235 121.333 121.223 -0.209 0.000 2.109 240 L HA 0.037 4.405 4.340 0.046 0.000 0.207 240 L C 2.015 178.839 176.870 -0.077 0.000 1.086 240 L CA 1.849 56.610 54.840 -0.131 0.000 0.760 240 L CB -0.873 41.107 42.059 -0.132 0.000 0.910 240 L HN 0.166 nan 8.230 nan 0.000 0.437 241 A N -1.548 121.248 122.820 -0.041 0.000 1.902 241 A HA -0.192 4.155 4.320 0.046 0.000 0.217 241 A C 2.299 179.883 177.584 0.001 0.000 1.181 241 A CA 2.230 54.268 52.037 0.001 0.000 0.623 241 A CB -1.191 17.838 19.000 0.048 0.000 0.818 241 A HN 0.481 nan 8.150 nan 0.000 0.443 242 T N -0.138 114.422 114.554 0.011 0.000 2.708 242 T HA -0.128 4.249 4.350 0.046 0.000 0.266 242 T C 1.945 176.630 174.700 -0.026 0.000 1.037 242 T CA 1.813 63.920 62.100 0.013 0.000 1.146 242 T CB -0.203 68.694 68.868 0.048 0.000 0.865 242 T HN 0.566 nan 8.240 nan 0.000 0.435 243 K N 0.497 120.870 120.400 -0.046 0.000 2.057 243 K HA 0.003 4.351 4.320 0.046 0.000 0.207 243 K C 2.162 178.730 176.600 -0.052 0.000 1.049 243 K CA 0.945 57.199 56.287 -0.054 0.000 0.931 243 K CB -0.152 32.308 32.500 -0.066 0.000 0.714 243 K HN 0.255 nan 8.250 nan 0.000 0.440 244 I N 1.405 121.946 120.570 -0.048 0.000 2.252 244 I HA -0.242 3.956 4.170 0.046 0.000 0.245 244 I C 2.478 178.568 176.117 -0.046 0.000 1.102 244 I CA 1.303 62.577 61.300 -0.044 0.000 1.385 244 I CB -0.782 37.197 38.000 -0.036 0.000 1.064 244 I HN 0.308 nan 8.210 nan 0.000 0.414 245 M N 0.865 120.439 119.600 -0.044 0.000 2.080 245 M HA -0.266 4.242 4.480 0.046 0.000 0.260 245 M C 1.750 177.988 176.300 -0.104 0.000 1.068 245 M CA 2.041 57.305 55.300 -0.061 0.000 1.109 245 M CB -0.248 32.323 32.600 -0.049 0.000 1.342 245 M HN 0.089 nan 8.290 nan 0.000 0.405 246 D N 0.665 121.006 120.400 -0.097 0.000 2.123 246 D HA -0.163 4.505 4.640 0.046 0.000 0.196 246 D C 1.913 178.153 176.300 -0.100 0.000 0.992 246 D CA 1.463 55.395 54.000 -0.115 0.000 0.833 246 D CB -0.291 40.459 40.800 -0.083 0.000 0.954 246 D HN 0.478 nan 8.370 nan 0.000 0.455 247 K N 0.073 120.430 120.400 -0.073 0.000 2.097 247 K HA -0.011 4.337 4.320 0.046 0.000 0.205 247 K C 2.243 178.809 176.600 -0.057 0.000 1.050 247 K CA 0.510 56.762 56.287 -0.059 0.000 0.938 247 K CB -0.061 32.411 32.500 -0.047 0.000 0.718 247 K HN 0.160 nan 8.250 nan 0.000 0.442 248 L N 0.636 121.823 121.223 -0.060 0.000 2.217 248 L HA -0.096 4.272 4.340 0.046 0.000 0.211 248 L C 2.177 179.011 176.870 -0.061 0.000 1.107 248 L CA 0.732 55.544 54.840 -0.047 0.000 0.783 248 L CB -0.244 41.795 42.059 -0.032 0.000 0.919 248 L HN 0.172 nan 8.230 nan 0.000 0.442 249 I N -0.067 120.430 120.570 -0.123 0.000 2.277 249 I HA -0.223 3.975 4.170 0.046 0.000 0.243 249 I C 2.827 178.882 176.117 -0.103 0.000 1.094 249 I CA 0.930 62.124 61.300 -0.178 0.000 1.393 249 I CB -0.228 37.511 38.000 -0.434 0.000 1.078 249 I HN 0.292 nan 8.210 nan 0.000 0.417 250 R N 1.730 122.173 120.500 -0.096 0.000 2.070 250 R HA -0.107 4.261 4.340 0.046 0.000 0.232 250 R C 0.236 176.516 176.300 -0.034 0.000 1.138 250 R CA 1.527 57.593 56.100 -0.058 0.000 0.936 250 R CB -0.924 29.343 30.300 -0.054 0.000 0.839 250 R HN 0.453 nan 8.270 nan 0.000 0.429 251 D N 0.000 120.381 120.400 -0.032 0.000 6.856 251 D HA 0.000 4.668 4.640 0.046 0.000 0.175 251 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 251 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683