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_C DATA FIRST_RESID 42 DATA SEQUENCE ETPASYNLAV RRAAPAVVNV YNRGLNTNSH NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRXXX XXXXXQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFX XXXXXXTPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.589 176.600 -0.018 0.000 1.382 42 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 42 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 43 T N 2.525 117.065 114.554 -0.023 0.000 2.770 43 T HA 0.447 4.800 4.350 0.004 0.000 0.283 43 T C -2.286 172.391 174.700 -0.039 0.000 0.988 43 T CA -1.210 60.873 62.100 -0.030 0.000 0.957 43 T CB 0.758 69.607 68.868 -0.032 0.000 0.930 43 T HN 0.150 nan 8.240 nan 0.000 0.443 44 P HA 0.379 nan 4.420 nan 0.000 0.266 44 P C -0.518 176.734 177.300 -0.080 0.000 1.195 44 P CA -0.466 62.605 63.100 -0.049 0.000 0.768 44 P CB 0.326 32.002 31.700 -0.041 0.000 0.838 45 A N 2.053 124.815 122.820 -0.096 0.000 2.477 45 A HA 0.487 4.809 4.320 0.004 0.000 0.246 45 A C 0.393 177.838 177.584 -0.231 0.000 1.078 45 A CA 0.363 52.302 52.037 -0.162 0.000 0.770 45 A CB -0.102 18.812 19.000 -0.144 0.000 1.011 45 A HN 0.509 nan 8.150 nan 0.000 0.494 46 S N 0.639 116.123 115.700 -0.360 0.000 2.552 46 S HA 0.529 5.001 4.470 0.004 0.000 0.272 46 S C -1.003 173.291 174.600 -0.510 0.000 1.150 46 S CA -0.496 57.487 58.200 -0.361 0.000 0.849 46 S CB 0.543 63.651 63.200 -0.153 0.000 1.113 46 S HN 0.557 nan 8.310 nan 0.000 0.458 47 Y N 2.763 123.062 120.300 -0.002 0.000 2.636 47 Y HA 0.365 4.916 4.550 0.001 0.000 0.260 47 Y C 2.072 177.970 175.900 -0.005 0.000 1.177 47 Y CA -0.375 57.722 58.100 -0.004 0.000 1.209 47 Y CB 0.165 38.623 38.460 -0.004 0.000 1.166 47 Y HN 0.746 nan 8.280 nan 0.000 0.531 48 N N 0.953 119.687 118.700 0.056 0.000 2.272 48 N HA -0.192 4.551 4.740 0.004 0.000 0.185 48 N C 1.834 177.368 175.510 0.039 0.000 1.014 48 N CA 1.008 54.084 53.050 0.043 0.000 0.870 48 N CB 0.062 38.556 38.487 0.012 0.000 0.975 48 N HN 0.439 nan 8.380 nan 0.000 0.433 49 L N 1.455 122.699 121.223 0.035 0.000 2.027 49 L HA -0.012 4.331 4.340 0.004 0.000 0.206 49 L C 2.457 179.348 176.870 0.036 0.000 1.074 49 L CA 1.885 56.742 54.840 0.028 0.000 0.745 49 L CB -1.054 41.018 42.059 0.021 0.000 0.898 49 L HN 0.166 nan 8.230 nan 0.000 0.433 50 A N -1.098 121.758 122.820 0.061 0.000 1.908 50 A HA -0.162 4.160 4.320 0.004 0.000 0.218 50 A C 2.267 179.869 177.584 0.029 0.000 1.181 50 A CA 2.076 54.139 52.037 0.044 0.000 0.627 50 A CB -1.141 17.896 19.000 0.062 0.000 0.818 50 A HN 0.324 nan 8.150 nan 0.000 0.445 51 V N -0.136 119.805 119.914 0.044 0.000 2.261 51 V HA -0.291 3.832 4.120 0.004 0.000 0.246 51 V C 2.630 178.735 176.094 0.019 0.000 1.047 51 V CA 2.387 64.705 62.300 0.030 0.000 1.015 51 V CB -0.815 31.033 31.823 0.041 0.000 0.642 51 V HN 0.546 nan 8.190 nan 0.000 0.446 52 R N -0.456 120.056 120.500 0.019 0.000 2.120 52 R HA -0.097 4.245 4.340 0.004 0.000 0.234 52 R C 2.495 178.799 176.300 0.007 0.000 1.123 52 R CA 1.294 57.401 56.100 0.013 0.000 0.975 52 R CB -0.287 30.020 30.300 0.012 0.000 0.866 52 R HN 0.484 nan 8.270 nan 0.000 0.446 53 R N -0.559 119.945 120.500 0.005 0.000 2.093 53 R HA 0.039 4.382 4.340 0.004 0.000 0.224 53 R C 1.907 178.202 176.300 -0.008 0.000 1.101 53 R CA 1.326 57.424 56.100 -0.003 0.000 0.979 53 R CB 0.069 30.365 30.300 -0.006 0.000 0.877 53 R HN 0.181 nan 8.270 nan 0.000 0.441 54 A N 0.169 122.984 122.820 -0.009 0.000 2.055 54 A HA 0.302 4.624 4.320 0.004 0.000 0.205 54 A C 2.090 179.668 177.584 -0.010 0.000 1.235 54 A CA 0.495 52.522 52.037 -0.016 0.000 0.822 54 A CB -0.056 18.928 19.000 -0.028 0.000 0.903 54 A HN 0.246 nan 8.150 nan 0.000 0.473 55 A N 0.974 123.793 122.820 -0.002 0.000 1.978 55 A HA -0.040 4.282 4.320 0.004 0.000 0.220 55 A C -0.065 177.522 177.584 0.005 0.000 1.170 55 A CA 1.987 54.025 52.037 0.001 0.000 0.636 55 A CB -1.596 17.408 19.000 0.007 0.000 0.810 55 A HN 0.418 nan 8.150 nan 0.000 0.448 56 P HA -0.076 nan 4.420 nan 0.000 0.219 56 P C 1.192 178.499 177.300 0.012 0.000 1.146 56 P CA 1.627 64.735 63.100 0.013 0.000 0.808 56 P CB 0.016 31.724 31.700 0.012 0.000 0.779 57 A N -1.412 121.409 122.820 0.002 0.000 2.275 57 A HA 0.160 4.483 4.320 0.004 0.000 0.212 57 A C 0.607 178.188 177.584 -0.005 0.000 1.201 57 A CA 0.220 52.256 52.037 -0.002 0.000 0.843 57 A CB -0.273 18.721 19.000 -0.009 0.000 0.873 57 A HN -0.006 nan 8.150 nan 0.000 0.492 58 V N 1.639 121.550 119.914 -0.005 0.000 2.370 58 V HA 0.418 4.540 4.120 0.004 0.000 0.279 58 V C 0.204 176.294 176.094 -0.007 0.000 1.029 58 V CA -0.501 61.791 62.300 -0.012 0.000 0.870 58 V CB 1.102 32.914 31.823 -0.017 0.000 0.984 58 V HN 0.334 nan 8.190 nan 0.000 0.451 59 V N 2.596 122.502 119.914 -0.013 0.000 2.975 59 V HA 0.703 4.825 4.120 0.004 0.000 0.318 59 V C -0.237 175.829 176.094 -0.046 0.000 1.077 59 V CA -1.009 61.289 62.300 -0.003 0.000 1.000 59 V CB 2.074 33.907 31.823 0.016 0.000 1.066 59 V HN 0.723 nan 8.190 nan 0.000 0.452 60 N N 1.524 120.200 118.700 -0.041 0.000 2.419 60 N HA 0.552 5.295 4.740 0.004 0.000 0.264 60 N C -0.691 174.660 175.510 -0.265 0.000 1.031 60 N CA -0.203 52.737 53.050 -0.182 0.000 0.951 60 N CB 1.497 39.922 38.487 -0.103 0.000 1.101 60 N HN 0.657 nan 8.380 nan 0.000 0.488 61 V N 3.315 122.997 119.914 -0.387 0.000 2.435 61 V HA 0.398 4.521 4.120 0.004 0.000 0.290 61 V C -0.844 174.969 176.094 -0.468 0.000 1.030 61 V CA -0.583 61.551 62.300 -0.276 0.000 0.881 61 V CB 0.424 32.153 31.823 -0.157 0.000 0.983 61 V HN 0.483 nan 8.190 nan 0.000 0.445 62 Y N 2.821 123.121 120.300 0.000 0.000 2.350 62 Y HA 0.448 5.001 4.550 0.004 0.000 0.338 62 Y C 0.259 176.167 175.900 0.012 0.000 0.961 62 Y CA -0.836 57.268 58.100 0.006 0.000 1.100 62 Y CB 1.569 40.036 38.460 0.013 0.000 1.179 62 Y HN 0.584 nan 8.280 nan 0.000 0.454 63 N N 4.082 122.864 118.700 0.137 0.000 2.485 63 N HA 0.241 4.983 4.740 0.004 0.000 0.243 63 N C -0.988 174.585 175.510 0.105 0.000 0.987 63 N CA -0.482 52.624 53.050 0.094 0.000 0.940 63 N CB 0.512 39.037 38.487 0.062 0.000 1.122 63 N HN 0.654 nan 8.380 nan 0.000 0.509 64 R N 1.990 122.545 120.500 0.091 0.000 2.312 64 R HA 0.588 4.931 4.340 0.004 0.000 0.311 64 R C 0.167 176.500 176.300 0.054 0.000 1.004 64 R CA -0.782 55.361 56.100 0.071 0.000 0.902 64 R CB 1.542 31.876 30.300 0.057 0.000 1.073 64 R HN 0.588 nan 8.270 nan 0.000 0.457 65 G N 2.171 111.000 108.800 0.049 0.000 2.605 65 G HA2 0.491 4.454 3.960 0.004 0.000 0.296 65 G HA3 0.491 4.454 3.960 0.004 0.000 0.296 65 G C -0.668 174.253 174.900 0.035 0.000 1.304 65 G CA -0.890 44.235 45.100 0.040 0.000 0.941 65 G HN 0.334 nan 8.290 nan 0.000 0.475 66 L N 1.255 122.497 121.223 0.030 0.000 2.380 66 L HA 0.219 4.561 4.340 0.004 0.000 0.273 66 L C 0.439 177.325 176.870 0.026 0.000 1.138 66 L CA -0.883 53.974 54.840 0.028 0.000 0.832 66 L CB 0.770 42.844 42.059 0.025 0.000 1.124 66 L HN 0.427 nan 8.230 nan 0.000 0.454 67 N N 1.968 120.684 118.700 0.028 0.000 2.508 67 N HA -0.010 4.732 4.740 0.004 0.000 0.253 67 N C 0.908 176.421 175.510 0.006 0.000 1.145 67 N CA -0.107 52.956 53.050 0.021 0.000 0.973 67 N CB 0.822 39.326 38.487 0.027 0.000 1.305 67 N HN 0.700 nan 8.380 nan 0.000 0.506 68 T N -0.447 114.108 114.554 0.001 0.000 3.160 68 T HA 0.076 4.428 4.350 0.004 0.000 0.257 68 T C 0.910 175.591 174.700 -0.032 0.000 1.147 68 T CA 0.324 62.417 62.100 -0.012 0.000 1.064 68 T CB 0.066 68.932 68.868 -0.004 0.000 0.949 68 T HN 0.286 nan 8.240 nan 0.000 0.526 69 N N 0.367 119.047 118.700 -0.035 0.000 2.254 69 N HA 0.189 4.932 4.740 0.004 0.000 0.190 69 N C 1.284 176.739 175.510 -0.092 0.000 1.107 69 N CA 0.256 53.276 53.050 -0.050 0.000 0.869 69 N CB 0.882 39.352 38.487 -0.029 0.000 0.983 69 N HN 0.457 nan 8.380 nan 0.000 0.487 70 S N -0.653 114.983 115.700 -0.106 0.000 3.152 70 S HA 0.184 4.657 4.470 0.004 0.000 0.173 70 S C 0.343 174.687 174.600 -0.428 0.000 0.751 70 S CA 0.022 58.103 58.200 -0.199 0.000 0.933 70 S CB 0.162 63.346 63.200 -0.026 0.000 0.877 70 S HN 0.202 nan 8.310 nan 0.000 0.766 71 H N 1.206 120.280 119.070 0.007 0.000 2.665 71 H HA 0.404 4.963 4.556 0.004 0.000 0.248 71 H C -0.475 174.857 175.328 0.007 0.000 1.175 71 H CA -0.133 55.919 56.048 0.006 0.000 0.952 71 H CB 0.066 29.831 29.762 0.005 0.000 1.883 71 H HN 0.491 nan 8.280 nan 0.000 0.623 72 N N 1.655 120.392 118.700 0.062 0.000 2.741 72 N HA -0.160 4.582 4.740 0.004 0.000 0.250 72 N C 0.370 175.913 175.510 0.055 0.000 1.115 72 N CA 0.661 53.739 53.050 0.047 0.000 0.724 72 N CB -0.843 37.669 38.487 0.042 0.000 1.090 72 N HN 0.639 nan 8.380 nan 0.000 0.558 73 Q N 0.391 120.232 119.800 0.068 0.000 2.327 73 Q HA 0.263 4.606 4.340 0.004 0.000 0.254 73 Q C 0.437 176.460 176.000 0.038 0.000 0.952 73 Q CA -0.151 55.683 55.803 0.052 0.000 0.884 73 Q CB 1.157 29.929 28.738 0.057 0.000 1.224 73 Q HN 0.399 nan 8.270 nan 0.000 0.422 74 L N 2.542 123.782 121.223 0.029 0.000 2.499 74 L HA 0.066 4.409 4.340 0.004 0.000 0.273 74 L C 0.711 177.596 176.870 0.026 0.000 1.195 74 L CA 0.651 55.507 54.840 0.026 0.000 0.882 74 L CB 0.162 42.232 42.059 0.019 0.000 1.133 74 L HN 0.865 nan 8.230 nan 0.000 0.483 75 E N 4.036 124.255 120.200 0.032 0.000 2.412 75 E HA 0.337 4.689 4.350 0.004 0.000 0.279 75 E C -1.081 175.548 176.600 0.049 0.000 0.984 75 E CA -0.953 55.468 56.400 0.034 0.000 0.788 75 E CB 1.535 31.257 29.700 0.037 0.000 1.277 75 E HN 0.409 nan 8.360 nan 0.000 0.455 76 I N 2.933 123.538 120.570 0.058 0.000 2.581 76 I HA 0.038 4.211 4.170 0.004 0.000 0.285 76 I C 1.650 177.826 176.117 0.097 0.000 1.129 76 I CA 0.305 61.662 61.300 0.095 0.000 1.397 76 I CB 0.372 38.447 38.000 0.124 0.000 1.399 76 I HN 0.618 nan 8.210 nan 0.000 0.537 77 R N 4.033 124.591 120.500 0.097 0.000 2.156 77 R HA 0.110 4.453 4.340 0.004 0.000 0.207 77 R C 0.510 176.879 176.300 0.114 0.000 1.040 77 R CA 0.747 56.901 56.100 0.089 0.000 1.013 77 R CB 0.571 30.914 30.300 0.072 0.000 0.931 77 R HN 0.692 nan 8.270 nan 0.000 0.465 78 T N -0.509 114.122 114.554 0.129 0.000 2.749 78 T HA 0.494 4.847 4.350 0.004 0.000 0.310 78 T C -2.180 172.579 174.700 0.099 0.000 1.496 78 T CA -0.717 61.475 62.100 0.155 0.000 1.006 78 T CB 1.160 70.124 68.868 0.161 0.000 1.457 78 T HN 0.132 nan 8.240 nan 0.000 0.497 79 L N -0.330 120.906 121.223 0.021 0.000 2.568 79 L HA 1.102 5.445 4.340 0.004 0.000 0.257 79 L C -0.031 176.682 176.870 -0.261 0.000 1.024 79 L CA -0.426 54.324 54.840 -0.150 0.000 0.854 79 L CB 1.369 43.322 42.059 -0.177 0.000 1.460 79 L HN 0.993 nan 8.230 nan 0.000 0.409 80 G N -0.617 107.996 108.800 -0.311 0.000 2.604 80 G HA2 0.740 4.702 3.960 0.004 0.000 0.242 80 G HA3 0.740 4.702 3.960 0.004 0.000 0.242 80 G C -1.516 173.227 174.900 -0.262 0.000 1.208 80 G CA -0.062 44.877 45.100 -0.268 0.000 0.912 80 G HN 0.805 nan 8.290 nan 0.000 0.502 81 S N -1.947 113.642 115.700 -0.185 0.000 2.704 81 S HA 0.927 5.400 4.470 0.004 0.000 0.296 81 S C -0.228 174.308 174.600 -0.107 0.000 1.138 81 S CA -0.068 58.045 58.200 -0.145 0.000 0.875 81 S CB 1.848 64.983 63.200 -0.109 0.000 1.151 81 S HN 1.627 nan 8.310 nan 0.000 0.500 82 G N -0.309 108.445 108.800 -0.076 0.000 2.692 82 G HA2 0.607 4.570 3.960 0.004 0.000 0.291 82 G HA3 0.607 4.570 3.960 0.004 0.000 0.291 82 G C -2.048 172.831 174.900 -0.035 0.000 1.423 82 G CA -0.509 44.559 45.100 -0.053 0.000 0.843 82 G HN 0.619 nan 8.290 nan 0.000 0.486 83 V N 1.211 121.111 119.914 -0.024 0.000 2.444 83 V HA 0.385 4.508 4.120 0.004 0.000 0.294 83 V C 0.013 176.101 176.094 -0.010 0.000 1.022 83 V CA -0.581 61.709 62.300 -0.017 0.000 0.850 83 V CB 1.516 33.331 31.823 -0.013 0.000 0.992 83 V HN 0.647 nan 8.190 nan 0.000 0.426 84 I N 5.987 126.549 120.570 -0.013 0.000 2.436 84 I HA 0.104 4.276 4.170 0.004 0.000 0.289 84 I C 1.195 177.313 176.117 0.001 0.000 1.083 84 I CA -0.050 61.242 61.300 -0.014 0.000 1.372 84 I CB 1.089 39.072 38.000 -0.029 0.000 1.408 84 I HN 0.619 nan 8.210 nan 0.000 0.516 85 M N 3.962 123.576 119.600 0.024 0.000 2.394 85 M HA 0.087 4.569 4.480 0.004 0.000 0.266 85 M C 0.177 176.500 176.300 0.038 0.000 1.098 85 M CA 0.936 56.256 55.300 0.034 0.000 1.149 85 M CB -1.129 31.500 32.600 0.047 0.000 1.369 85 M HN 0.660 nan 8.290 nan 0.000 0.450 86 D N -2.455 117.977 120.400 0.053 0.000 2.615 86 D HA 0.159 4.801 4.640 0.004 0.000 0.267 86 D C 0.251 176.566 176.300 0.025 0.000 1.236 86 D CA -0.559 53.470 54.000 0.048 0.000 0.839 86 D CB 0.640 41.487 40.800 0.077 0.000 1.380 86 D HN -0.279 nan 8.370 nan 0.000 0.433 87 Q N -0.187 119.622 119.800 0.015 0.000 2.297 87 Q HA -0.063 4.279 4.340 0.004 0.000 0.208 87 Q C 1.477 177.457 176.000 -0.033 0.000 0.981 87 Q CA 1.121 56.918 55.803 -0.010 0.000 0.876 87 Q CB -0.213 28.524 28.738 -0.001 0.000 0.921 87 Q HN 0.521 nan 8.270 nan 0.000 0.446 88 R N -0.787 119.710 120.500 -0.005 0.000 2.280 88 R HA 0.003 4.346 4.340 0.004 0.000 0.207 88 R C 1.155 177.312 176.300 -0.238 0.000 1.043 88 R CA 0.681 56.743 56.100 -0.063 0.000 1.006 88 R CB 0.069 30.416 30.300 0.077 0.000 0.885 88 R HN 0.339 nan 8.270 nan 0.000 0.467 89 G N -0.115 108.566 108.800 -0.199 0.000 2.131 89 G HA2 -0.282 3.681 3.960 0.004 0.000 0.223 89 G HA3 -0.282 3.681 3.960 0.004 0.000 0.223 89 G C -0.347 174.354 174.900 -0.333 0.000 0.990 89 G CA -0.515 44.411 45.100 -0.290 0.000 0.671 89 G HN 0.293 nan 8.290 nan 0.000 0.521 90 Y N -0.178 120.077 120.300 -0.075 0.000 2.319 90 Y HA 0.616 5.169 4.550 0.004 0.000 0.328 90 Y C 1.210 177.074 175.900 -0.059 0.000 1.133 90 Y CA -0.213 57.851 58.100 -0.060 0.000 1.265 90 Y CB 0.768 39.203 38.460 -0.042 0.000 1.218 90 Y HN 0.151 nan 8.280 nan 0.000 0.508 91 I N 4.796 125.419 120.570 0.089 0.000 2.545 91 I HA 0.358 4.531 4.170 0.004 0.000 0.292 91 I C -0.718 175.419 176.117 0.034 0.000 1.040 91 I CA -0.713 60.605 61.300 0.030 0.000 1.068 91 I CB 1.959 39.947 38.000 -0.020 0.000 1.251 91 I HN 0.426 nan 8.210 nan 0.000 0.424 92 I N 4.290 124.869 120.570 0.015 0.000 2.385 92 I HA 0.428 4.601 4.170 0.004 0.000 0.294 92 I C 0.279 176.385 176.117 -0.018 0.000 0.988 92 I CA 0.077 61.378 61.300 0.002 0.000 1.265 92 I CB 1.945 39.945 38.000 -0.001 0.000 1.388 92 I HN 0.605 nan 8.210 nan 0.000 0.480 93 T N 4.261 118.797 114.554 -0.030 0.000 2.618 93 T HA 0.371 4.723 4.350 0.004 0.000 0.286 93 T C -0.993 173.666 174.700 -0.068 0.000 1.027 93 T CA -0.709 61.356 62.100 -0.058 0.000 1.063 93 T CB 1.389 70.215 68.868 -0.071 0.000 1.440 93 T HN 0.631 nan 8.240 nan 0.000 0.505 94 N N 0.984 119.610 118.700 -0.123 0.000 2.443 94 N HA 0.314 5.057 4.740 0.004 0.000 0.295 94 N C 0.846 176.259 175.510 -0.162 0.000 1.076 94 N CA -0.641 52.323 53.050 -0.143 0.000 0.919 94 N CB 1.685 40.010 38.487 -0.269 0.000 1.176 94 N HN 0.553 nan 8.380 nan 0.000 0.487 95 K N 1.461 121.826 120.400 -0.058 0.000 2.063 95 K HA -0.217 4.106 4.320 0.004 0.000 0.208 95 K C 1.874 178.467 176.600 -0.011 0.000 1.048 95 K CA 1.406 57.684 56.287 -0.015 0.000 0.928 95 K CB -0.108 32.415 32.500 0.038 0.000 0.713 95 K HN 0.686 nan 8.250 nan 0.000 0.442 96 H N -0.841 118.247 119.070 0.030 0.000 2.518 96 H HA -0.045 4.513 4.556 0.004 0.000 0.289 96 H C 1.732 177.079 175.328 0.031 0.000 1.051 96 H CA 1.054 57.121 56.048 0.031 0.000 1.280 96 H CB -0.232 29.552 29.762 0.036 0.000 1.380 96 H HN 0.050 nan 8.280 nan 0.000 0.566 97 V N 1.994 121.673 119.914 -0.392 0.000 2.488 97 V HA -0.175 3.947 4.120 0.004 0.000 0.246 97 V C 2.315 178.370 176.094 -0.066 0.000 1.046 97 V CA 1.596 63.767 62.300 -0.215 0.000 1.053 97 V CB -0.315 31.337 31.823 -0.285 0.000 0.679 97 V HN 0.523 nan 8.190 nan 0.000 0.458 98 I N -2.678 117.857 120.570 -0.058 0.000 3.956 98 I HA 0.299 4.471 4.170 0.004 0.000 0.333 98 I C 0.507 176.633 176.117 0.014 0.000 1.302 98 I CA -0.724 60.569 61.300 -0.012 0.000 1.122 98 I CB -0.923 37.068 38.000 -0.016 0.000 1.013 98 I HN -0.004 nan 8.210 nan 0.000 0.405 99 N N 3.109 121.825 118.700 0.027 0.000 2.357 99 N HA -0.065 4.678 4.740 0.004 0.000 0.257 99 N C 0.222 175.755 175.510 0.038 0.000 1.250 99 N CA 0.921 53.994 53.050 0.038 0.000 0.862 99 N CB -0.010 38.511 38.487 0.056 0.000 1.066 99 N HN 0.243 nan 8.380 nan 0.000 0.468 100 D N -1.595 118.824 120.400 0.032 0.000 3.059 100 D HA -0.189 4.453 4.640 0.004 0.000 0.220 100 D C -0.227 176.092 176.300 0.033 0.000 1.169 100 D CA 0.972 54.991 54.000 0.031 0.000 0.902 100 D CB -1.279 39.541 40.800 0.032 0.000 1.116 100 D HN 0.667 nan 8.370 nan 0.000 0.417 101 A N 0.389 123.229 122.820 0.034 0.000 2.462 101 A HA 0.207 4.529 4.320 0.004 0.000 0.243 101 A C 1.175 178.779 177.584 0.034 0.000 1.076 101 A CA 0.298 52.358 52.037 0.037 0.000 0.773 101 A CB 0.507 19.530 19.000 0.038 0.000 1.010 101 A HN 0.006 nan 8.150 nan 0.000 0.493 102 D N -0.311 120.110 120.400 0.035 0.000 2.355 102 D HA 0.066 4.709 4.640 0.004 0.000 0.206 102 D C 0.428 176.748 176.300 0.032 0.000 1.010 102 D CA 0.947 54.965 54.000 0.031 0.000 0.875 102 D CB 0.468 41.286 40.800 0.029 0.000 0.966 102 D HN 0.679 nan 8.370 nan 0.000 0.512 103 Q N 0.522 120.345 119.800 0.039 0.000 2.295 103 Q HA 0.386 4.728 4.340 0.004 0.000 0.268 103 Q C -1.799 174.234 176.000 0.056 0.000 1.010 103 Q CA -0.402 55.426 55.803 0.042 0.000 0.856 103 Q CB 1.948 30.709 28.738 0.038 0.000 1.349 103 Q HN -0.051 nan 8.270 nan 0.000 0.412 104 I N 5.061 125.665 120.570 0.058 0.000 2.355 104 I HA 0.430 4.602 4.170 0.004 0.000 0.288 104 I C -0.359 175.814 176.117 0.094 0.000 0.999 104 I CA -0.595 60.748 61.300 0.070 0.000 1.163 104 I CB 1.353 39.382 38.000 0.048 0.000 1.316 104 I HN 0.499 nan 8.210 nan 0.000 0.454 105 I N 6.642 127.296 120.570 0.138 0.000 2.412 105 I HA 0.449 4.622 4.170 0.004 0.000 0.296 105 I C -0.563 175.689 176.117 0.224 0.000 0.987 105 I CA -0.905 60.499 61.300 0.174 0.000 1.180 105 I CB 2.173 40.271 38.000 0.164 0.000 1.340 105 I HN 0.182 nan 8.210 nan 0.000 0.455 106 V N 5.240 125.282 119.914 0.213 0.000 2.487 106 V HA 0.657 4.779 4.120 0.004 0.000 0.298 106 V C -0.082 176.164 176.094 0.253 0.000 1.028 106 V CA -0.458 61.961 62.300 0.198 0.000 0.860 106 V CB 1.688 33.598 31.823 0.144 0.000 0.991 106 V HN 0.835 nan 8.190 nan 0.000 0.427 107 A N 5.719 128.678 122.820 0.232 0.000 2.331 107 A HA 0.892 5.215 4.320 0.004 0.000 0.320 107 A C -1.087 176.590 177.584 0.156 0.000 1.138 107 A CA -0.478 51.681 52.037 0.204 0.000 0.790 107 A CB 0.994 20.141 19.000 0.245 0.000 1.206 107 A HN 0.656 nan 8.150 nan 0.000 0.470 108 L N 1.414 122.728 121.223 0.152 0.000 2.379 108 L HA 0.338 4.681 4.340 0.004 0.000 0.269 108 L C 1.461 178.379 176.870 0.080 0.000 1.084 108 L CA -0.057 54.854 54.840 0.119 0.000 0.802 108 L CB 0.883 43.036 42.059 0.157 0.000 1.175 108 L HN 0.728 nan 8.230 nan 0.000 0.448 109 Q N 0.876 120.711 119.800 0.059 0.000 2.291 109 Q HA -0.156 4.187 4.340 0.004 0.000 0.206 109 Q C 0.871 176.894 176.000 0.039 0.000 0.976 109 Q CA 1.026 56.855 55.803 0.044 0.000 0.875 109 Q CB -0.410 28.348 28.738 0.033 0.000 0.927 109 Q HN 0.795 nan 8.270 nan 0.000 0.450 110 D N -1.538 118.889 120.400 0.044 0.000 2.328 110 D HA 0.110 4.752 4.640 0.004 0.000 0.226 110 D C 1.143 177.457 176.300 0.024 0.000 1.066 110 D CA 0.725 54.746 54.000 0.034 0.000 0.861 110 D CB 0.035 40.858 40.800 0.039 0.000 0.912 110 D HN 0.213 nan 8.370 nan 0.000 0.521 111 G N 0.087 108.901 108.800 0.024 0.000 2.279 111 G HA2 -0.292 3.671 3.960 0.004 0.000 0.223 111 G HA3 -0.292 3.671 3.960 0.004 0.000 0.223 111 G C 0.397 175.278 174.900 -0.031 0.000 1.015 111 G CA -0.214 44.886 45.100 -0.000 0.000 0.621 111 G HN 0.446 nan 8.290 nan 0.000 0.506 112 R N 0.293 120.773 120.500 -0.032 0.000 2.590 112 R HA 0.494 4.837 4.340 0.004 0.000 0.274 112 R C -0.322 175.870 176.300 -0.179 0.000 1.061 112 R CA 0.141 56.147 56.100 -0.156 0.000 1.081 112 R CB 1.359 31.580 30.300 -0.131 0.000 0.984 112 R HN 0.135 nan 8.270 nan 0.000 0.448 113 V N 4.452 124.145 119.914 -0.369 0.000 2.604 113 V HA 0.510 4.632 4.120 0.004 0.000 0.305 113 V C -0.767 175.065 176.094 -0.437 0.000 1.043 113 V CA -0.641 61.527 62.300 -0.220 0.000 0.888 113 V CB 1.409 33.160 31.823 -0.120 0.000 0.995 113 V HN 0.528 nan 8.190 nan 0.000 0.429 114 F N 1.255 121.215 119.950 0.017 0.000 2.603 114 F HA 0.556 5.085 4.527 0.004 0.000 0.317 114 F C 0.127 175.935 175.800 0.014 0.000 1.066 114 F CA -0.798 57.207 58.000 0.007 0.000 0.941 114 F CB 1.856 40.854 39.000 -0.002 0.000 1.291 114 F HN 0.478 nan 8.300 nan 0.000 0.472 115 E N 1.315 121.643 120.200 0.214 0.000 2.216 115 E HA 0.720 5.072 4.350 0.004 0.000 0.279 115 E C -1.273 175.398 176.600 0.118 0.000 0.997 115 E CA -0.619 55.857 56.400 0.127 0.000 0.817 115 E CB 1.404 31.151 29.700 0.078 0.000 1.096 115 E HN 0.739 nan 8.360 nan 0.000 0.393 116 A N 3.993 126.861 122.820 0.079 0.000 2.330 116 A HA 0.603 4.925 4.320 0.004 0.000 0.329 116 A C -1.378 176.218 177.584 0.020 0.000 1.135 116 A CA -0.738 51.319 52.037 0.033 0.000 0.817 116 A CB 1.066 20.077 19.000 0.019 0.000 1.269 116 A HN 0.583 nan 8.150 nan 0.000 0.469 117 L N 0.852 122.074 121.223 -0.002 0.000 2.329 117 L HA 0.502 4.844 4.340 0.004 0.000 0.279 117 L C -0.561 176.317 176.870 0.013 0.000 1.014 117 L CA -0.542 54.302 54.840 0.007 0.000 0.814 117 L CB 1.630 43.689 42.059 -0.001 0.000 1.257 117 L HN 0.698 nan 8.230 nan 0.000 0.424 118 L N 4.793 126.029 121.223 0.021 0.000 2.361 118 L HA 0.216 4.559 4.340 0.004 0.000 0.278 118 L C 0.503 177.395 176.870 0.037 0.000 1.113 118 L CA 0.582 55.438 54.840 0.026 0.000 0.849 118 L CB 1.249 43.322 42.059 0.022 0.000 1.155 118 L HN 0.580 nan 8.230 nan 0.000 0.452 119 V N 4.336 124.282 119.914 0.053 0.000 2.685 119 V HA 0.494 4.616 4.120 0.004 0.000 0.244 119 V C 1.050 177.168 176.094 0.040 0.000 1.054 119 V CA 0.964 63.305 62.300 0.069 0.000 1.076 119 V CB -0.306 31.593 31.823 0.128 0.000 0.725 119 V HN 1.009 nan 8.190 nan 0.000 0.467 120 G N -0.639 108.178 108.800 0.029 0.000 2.316 120 G HA2 0.494 4.456 3.960 0.004 0.000 0.296 120 G HA3 0.494 4.456 3.960 0.004 0.000 0.296 120 G C -1.078 173.828 174.900 0.010 0.000 1.399 120 G CA 0.204 45.313 45.100 0.015 0.000 0.833 120 G HN 0.529 nan 8.290 nan 0.000 0.565 121 S N -1.220 114.484 115.700 0.007 0.000 2.638 121 S HA 0.805 5.278 4.470 0.004 0.000 0.274 121 S C -1.920 172.683 174.600 0.005 0.000 1.157 121 S CA -0.557 57.646 58.200 0.006 0.000 0.826 121 S CB 2.611 65.818 63.200 0.012 0.000 1.139 121 S HN 1.031 nan 8.310 nan 0.000 0.474 122 D N -0.071 120.333 120.400 0.008 0.000 2.575 122 D HA 0.469 5.112 4.640 0.004 0.000 0.250 122 D C 1.011 177.325 176.300 0.024 0.000 1.279 122 D CA -0.113 53.892 54.000 0.009 0.000 0.925 122 D CB 1.873 42.671 40.800 -0.003 0.000 1.261 122 D HN 0.501 nan 8.370 nan 0.000 0.567 123 S N 3.243 118.960 115.700 0.028 0.000 2.402 123 S HA -0.171 4.301 4.470 0.004 0.000 0.229 123 S C 1.900 176.531 174.600 0.052 0.000 1.021 123 S CA 0.394 58.619 58.200 0.042 0.000 0.974 123 S CB -0.281 62.939 63.200 0.033 0.000 0.800 123 S HN 0.512 nan 8.310 nan 0.000 0.484 124 L N 2.582 123.830 121.223 0.042 0.000 2.042 124 L HA -0.065 4.278 4.340 0.004 0.000 0.210 124 L C 2.629 179.554 176.870 0.091 0.000 1.076 124 L CA 2.216 57.089 54.840 0.054 0.000 0.749 124 L CB -0.759 41.322 42.059 0.036 0.000 0.893 124 L HN 0.694 nan 8.230 nan 0.000 0.432 125 T N -5.594 108.999 114.554 0.065 0.000 3.040 125 T HA 0.127 4.479 4.350 0.004 0.000 0.250 125 T C 0.861 175.614 174.700 0.089 0.000 1.058 125 T CA 0.379 62.512 62.100 0.056 0.000 0.988 125 T CB -0.078 68.764 68.868 -0.043 0.000 0.993 125 T HN 0.348 nan 8.240 nan 0.000 0.519 126 D N 0.272 120.731 120.400 0.098 0.000 2.870 126 D HA -0.139 4.503 4.640 0.004 0.000 0.228 126 D C -0.573 175.767 176.300 0.066 0.000 1.147 126 D CA 0.389 54.460 54.000 0.117 0.000 0.757 126 D CB -1.838 39.087 40.800 0.208 0.000 1.091 126 D HN 0.588 nan 8.370 nan 0.000 0.429 127 L N -0.579 120.658 121.223 0.023 0.000 2.344 127 L HA 0.861 5.204 4.340 0.004 0.000 0.272 127 L C 0.606 177.472 176.870 -0.007 0.000 1.035 127 L CA -0.452 54.385 54.840 -0.005 0.000 0.807 127 L CB 1.746 43.791 42.059 -0.024 0.000 1.237 127 L HN 0.170 nan 8.230 nan 0.000 0.442 128 A N 1.828 124.639 122.820 -0.015 0.000 2.539 128 A HA 0.806 5.128 4.320 0.004 0.000 0.296 128 A C -1.412 176.171 177.584 -0.001 0.000 1.073 128 A CA -0.466 51.566 52.037 -0.008 0.000 0.700 128 A CB 2.032 21.024 19.000 -0.014 0.000 1.296 128 A HN 0.331 nan 8.150 nan 0.000 0.405 129 V N 1.952 121.875 119.914 0.015 0.000 2.604 129 V HA 0.587 4.710 4.120 0.004 0.000 0.305 129 V C -0.387 175.745 176.094 0.063 0.000 1.043 129 V CA -0.314 62.012 62.300 0.043 0.000 0.888 129 V CB 1.382 33.233 31.823 0.047 0.000 0.995 129 V HN 0.780 nan 8.190 nan 0.000 0.429 130 L N 3.228 124.491 121.223 0.067 0.000 2.301 130 L HA 0.780 5.123 4.340 0.004 0.000 0.264 130 L C -0.703 176.177 176.870 0.016 0.000 1.016 130 L CA -1.045 53.816 54.840 0.035 0.000 0.821 130 L CB 2.240 44.299 42.059 -0.001 0.000 1.346 130 L HN 0.496 nan 8.230 nan 0.000 0.429 131 K N 2.018 122.380 120.400 -0.063 0.000 2.482 131 K HA 0.671 4.994 4.320 0.004 0.000 0.251 131 K C -1.321 175.154 176.600 -0.208 0.000 0.936 131 K CA -0.353 55.799 56.287 -0.224 0.000 0.791 131 K CB 1.487 33.827 32.500 -0.266 0.000 1.213 131 K HN 0.553 nan 8.250 nan 0.000 0.428 132 I N -0.089 120.302 120.570 -0.299 0.000 2.693 132 I HA 0.626 4.798 4.170 0.004 0.000 0.303 132 I C -0.842 175.070 176.117 -0.342 0.000 1.025 132 I CA -1.021 60.085 61.300 -0.323 0.000 1.086 132 I CB 2.309 39.961 38.000 -0.580 0.000 1.268 132 I HN 0.375 nan 8.210 nan 0.000 0.440 133 N N 3.661 122.227 118.700 -0.223 0.000 2.609 133 N HA 0.653 5.395 4.740 0.004 0.000 0.234 133 N C -0.718 174.754 175.510 -0.062 0.000 1.001 133 N CA -0.187 52.783 53.050 -0.133 0.000 0.926 133 N CB 1.652 40.116 38.487 -0.039 0.000 1.130 133 N HN 0.840 nan 8.380 nan 0.000 0.510 134 A N 1.212 123.942 122.820 -0.150 0.000 2.299 134 A HA 0.874 5.197 4.320 0.004 0.000 0.332 134 A C -0.169 177.445 177.584 0.051 0.000 1.131 134 A CA -0.375 51.677 52.037 0.026 0.000 0.844 134 A CB 0.963 19.875 19.000 -0.146 0.000 1.251 134 A HN 0.378 nan 8.150 nan 0.000 0.486 135 T N -0.636 113.984 114.554 0.111 0.000 2.909 135 T HA 0.609 4.962 4.350 0.004 0.000 0.299 135 T C 0.681 175.420 174.700 0.066 0.000 1.073 135 T CA 0.491 62.628 62.100 0.063 0.000 0.999 135 T CB 1.645 70.547 68.868 0.056 0.000 1.098 135 T HN 2.226 nan 8.240 nan 0.000 0.477 136 G N 0.941 109.765 108.800 0.040 0.000 2.176 136 G HA2 0.285 4.247 3.960 0.004 0.000 0.232 136 G HA3 0.285 4.247 3.960 0.004 0.000 0.232 136 G C 0.580 175.500 174.900 0.033 0.000 0.986 136 G CA 0.137 45.259 45.100 0.037 0.000 0.643 136 G HN 1.997 nan 8.290 nan 0.000 0.522 137 G N -1.211 107.606 108.800 0.028 0.000 2.712 137 G HA2 0.278 4.240 3.960 0.004 0.000 0.686 137 G HA3 0.278 4.240 3.960 0.004 0.000 0.686 137 G C -0.636 174.276 174.900 0.020 0.000 1.181 137 G CA -0.215 44.895 45.100 0.016 0.000 0.762 137 G HN 1.218 nan 8.290 nan 0.000 0.641 138 L N 2.908 124.131 121.223 -0.000 0.000 2.362 138 L HA 0.645 4.988 4.340 0.004 0.000 0.271 138 L C -1.743 175.126 176.870 -0.001 0.000 1.002 138 L CA -2.153 52.683 54.840 -0.006 0.000 0.818 138 L CB 2.714 44.742 42.059 -0.052 0.000 1.298 138 L HN 0.509 nan 8.230 nan 0.000 0.420 139 P HA 0.189 nan 4.420 nan 0.000 0.279 139 P C -0.916 176.382 177.300 -0.004 0.000 1.239 139 P CA -0.203 62.900 63.100 0.005 0.000 0.789 139 P CB 1.276 32.984 31.700 0.013 0.000 0.933 140 T N -0.115 114.436 114.554 -0.005 0.000 2.924 140 T HA 0.501 4.853 4.350 0.004 0.000 0.291 140 T C -0.031 174.662 174.700 -0.012 0.000 1.045 140 T CA -0.962 61.134 62.100 -0.008 0.000 1.015 140 T CB 1.125 69.991 68.868 -0.004 0.000 1.103 140 T HN 0.206 nan 8.240 nan 0.000 0.496 141 I N 2.520 123.081 120.570 -0.016 0.000 2.496 141 I HA 0.387 4.559 4.170 0.004 0.000 0.285 141 I C -2.384 173.708 176.117 -0.040 0.000 1.080 141 I CA -2.233 59.050 61.300 -0.028 0.000 1.404 141 I CB 0.573 38.556 38.000 -0.030 0.000 1.403 141 I HN 0.495 nan 8.210 nan 0.000 0.539 142 P HA 0.297 nan 4.420 nan 0.000 0.271 142 P C -1.058 176.176 177.300 -0.110 0.000 1.220 142 P CA 0.253 63.313 63.100 -0.066 0.000 0.768 142 P CB 0.305 31.966 31.700 -0.065 0.000 0.848 143 I N 3.081 123.591 120.570 -0.100 0.000 2.466 143 I HA 0.306 4.478 4.170 0.004 0.000 0.289 143 I C -0.064 175.984 176.117 -0.115 0.000 1.026 143 I CA -0.685 60.526 61.300 -0.148 0.000 1.078 143 I CB 2.043 40.014 38.000 -0.048 0.000 1.249 143 I HN 0.219 nan 8.210 nan 0.000 0.429 144 N N 5.099 123.681 118.700 -0.195 0.000 2.626 144 N HA 0.360 5.102 4.740 0.004 0.000 0.242 144 N C 0.471 176.005 175.510 0.041 0.000 1.005 144 N CA -0.330 52.674 53.050 -0.078 0.000 0.905 144 N CB 1.850 40.280 38.487 -0.095 0.000 1.128 144 N HN 0.740 nan 8.380 nan 0.000 0.512 145 A N 3.655 126.560 122.820 0.143 0.000 2.178 145 A HA -0.050 4.273 4.320 0.004 0.000 0.218 145 A C 1.728 179.438 177.584 0.209 0.000 1.157 145 A CA 1.017 53.214 52.037 0.267 0.000 0.689 145 A CB -0.033 19.055 19.000 0.147 0.000 0.787 145 A HN 0.691 nan 8.150 nan 0.000 0.465 146 R N -1.412 119.170 120.500 0.137 0.000 2.397 146 R HA 0.124 4.467 4.340 0.004 0.000 0.241 146 R C 0.303 176.661 176.300 0.098 0.000 0.914 146 R CA -0.298 55.860 56.100 0.096 0.000 1.071 146 R CB 0.185 30.517 30.300 0.053 0.000 1.116 146 R HN 0.286 nan 8.270 nan 0.000 0.524 147 R N 1.241 121.816 120.500 0.125 0.000 2.389 147 R HA 0.141 4.484 4.340 0.004 0.000 0.295 147 R C -0.821 175.541 176.300 0.104 0.000 1.075 147 R CA 0.088 56.226 56.100 0.063 0.000 1.005 147 R CB 0.784 31.070 30.300 -0.024 0.000 0.987 147 R HN -0.211 nan 8.270 nan 0.000 0.452 148 V N 8.331 128.220 119.914 -0.042 0.000 2.370 148 V HA 0.365 4.488 4.120 0.004 0.000 0.283 148 V C -2.055 173.817 176.094 -0.370 0.000 1.023 148 V CA -2.034 60.182 62.300 -0.140 0.000 0.857 148 V CB 1.579 33.305 31.823 -0.162 0.000 0.985 148 V HN 0.836 nan 8.190 nan 0.000 0.443 149 P HA 0.262 nan 4.420 nan 0.000 0.271 149 P C -0.836 176.331 177.300 -0.221 0.000 1.220 149 P CA 0.189 63.205 63.100 -0.140 0.000 0.768 149 P CB 0.186 31.896 31.700 0.017 0.000 0.848 150 H N 1.150 120.242 119.070 0.037 0.000 2.524 150 H HA 0.409 4.967 4.556 0.004 0.000 0.353 150 H C 0.290 175.629 175.328 0.018 0.000 1.136 150 H CA -1.101 54.963 56.048 0.027 0.000 1.193 150 H CB 1.057 30.832 29.762 0.021 0.000 1.558 150 H HN 0.295 nan 8.280 nan 0.000 0.515 151 I N 2.156 122.818 120.570 0.153 0.000 2.752 151 I HA -0.038 4.135 4.170 0.004 0.000 0.289 151 I C 1.297 177.453 176.117 0.066 0.000 1.197 151 I CA 1.435 62.782 61.300 0.080 0.000 1.432 151 I CB 0.264 38.298 38.000 0.057 0.000 1.359 151 I HN 1.111 nan 8.210 nan 0.000 0.571 152 G N 3.897 112.721 108.800 0.039 0.000 2.213 152 G HA2 -0.214 3.748 3.960 0.004 0.000 0.236 152 G HA3 -0.214 3.748 3.960 0.004 0.000 0.236 152 G C 0.017 174.935 174.900 0.029 0.000 0.991 152 G CA -0.428 44.688 45.100 0.027 0.000 0.629 152 G HN 0.587 nan 8.290 nan 0.000 0.517 153 D N 0.853 121.280 120.400 0.046 0.000 2.414 153 D HA 0.403 5.045 4.640 0.004 0.000 0.242 153 D C 0.948 177.239 176.300 -0.016 0.000 1.129 153 D CA -0.022 53.997 54.000 0.032 0.000 0.885 153 D CB 1.565 42.387 40.800 0.037 0.000 1.198 153 D HN 0.184 nan 8.370 nan 0.000 0.437 154 V N 2.725 122.615 119.914 -0.039 0.000 2.572 154 V HA 0.207 4.329 4.120 0.004 0.000 0.291 154 V C 0.546 176.543 176.094 -0.161 0.000 1.039 154 V CA -0.115 62.111 62.300 -0.123 0.000 1.055 154 V CB 0.949 32.668 31.823 -0.173 0.000 0.969 154 V HN 0.367 nan 8.190 nan 0.000 0.482 155 V N 3.883 123.690 119.914 -0.179 0.000 2.962 155 V HA 0.712 4.835 4.120 0.004 0.000 0.313 155 V C -0.832 175.154 176.094 -0.181 0.000 1.099 155 V CA -1.016 61.191 62.300 -0.154 0.000 0.971 155 V CB 2.161 33.930 31.823 -0.089 0.000 1.028 155 V HN 0.586 nan 8.190 nan 0.000 0.430 156 L N 2.719 123.856 121.223 -0.143 0.000 2.333 156 L HA 0.877 5.219 4.340 0.004 0.000 0.280 156 L C 0.288 177.119 176.870 -0.066 0.000 1.004 156 L CA -0.787 53.986 54.840 -0.112 0.000 0.820 156 L CB 1.839 43.840 42.059 -0.096 0.000 1.247 156 L HN 0.967 nan 8.230 nan 0.000 0.416 157 A N 5.112 127.904 122.820 -0.048 0.000 2.301 157 A HA 0.810 5.132 4.320 0.004 0.000 0.312 157 A C -0.499 177.071 177.584 -0.024 0.000 1.182 157 A CA -0.353 51.665 52.037 -0.030 0.000 0.826 157 A CB 0.453 19.440 19.000 -0.022 0.000 1.134 157 A HN 0.678 nan 8.150 nan 0.000 0.501 158 I N 2.280 122.836 120.570 -0.023 0.000 2.418 158 I HA 0.659 4.832 4.170 0.004 0.000 0.287 158 I C 0.591 176.691 176.117 -0.028 0.000 1.008 158 I CA -0.152 61.135 61.300 -0.020 0.000 1.104 158 I CB 2.069 40.057 38.000 -0.019 0.000 1.264 158 I HN 0.843 nan 8.210 nan 0.000 0.438 159 G N 3.933 112.715 108.800 -0.031 0.000 2.561 159 G HA2 0.169 4.132 3.960 0.004 0.000 0.310 159 G HA3 0.169 4.132 3.960 0.004 0.000 0.310 159 G C -1.626 173.240 174.900 -0.056 0.000 1.292 159 G CA -0.464 44.605 45.100 -0.053 0.000 0.811 159 G HN 0.446 nan 8.290 nan 0.000 0.482 160 N N 1.645 120.288 118.700 -0.095 0.000 2.818 160 N HA 0.393 5.135 4.740 0.004 0.000 0.301 160 N C -2.471 172.967 175.510 -0.120 0.000 1.821 160 N CA -1.720 51.277 53.050 -0.089 0.000 0.930 160 N CB 1.180 39.593 38.487 -0.124 0.000 1.263 160 N HN 0.263 nan 8.380 nan 0.000 0.487 161 P HA -0.042 nan 4.420 nan 0.000 0.264 161 P C -0.399 176.880 177.300 -0.035 0.000 1.193 161 P CA 0.462 63.459 63.100 -0.170 0.000 0.763 161 P CB 0.186 31.855 31.700 -0.053 0.000 0.810 162 Y N 0.610 120.903 120.300 -0.012 0.000 4.236 162 Y HA -0.323 4.229 4.550 0.003 0.000 0.220 162 Y C 1.298 177.224 175.900 0.043 0.000 1.115 162 Y CA 1.006 59.137 58.100 0.052 0.000 1.811 162 Y CB -2.764 35.740 38.460 0.073 0.000 1.581 162 Y HN 0.497 nan 8.280 nan 0.000 0.643 163 N N -0.438 118.316 118.700 0.089 0.000 2.725 163 N HA -0.233 4.509 4.740 0.004 0.000 0.249 163 N C 0.260 175.845 175.510 0.125 0.000 1.103 163 N CA 1.285 54.401 53.050 0.110 0.000 0.707 163 N CB -1.133 37.458 38.487 0.173 0.000 1.043 163 N HN 0.697 nan 8.380 nan 0.000 0.553 164 L N -1.055 120.238 121.223 0.118 0.000 2.554 164 L HA 0.288 4.631 4.340 0.004 0.000 0.226 164 L C 1.433 178.348 176.870 0.075 0.000 1.137 164 L CA 0.583 55.483 54.840 0.101 0.000 0.863 164 L CB -0.427 41.697 42.059 0.108 0.000 0.985 164 L HN 0.511 nan 8.230 nan 0.000 0.451 165 G N 0.013 108.854 108.800 0.069 0.000 2.587 165 G HA2 -0.183 3.779 3.960 0.004 0.000 0.686 165 G HA3 -0.183 3.779 3.960 0.004 0.000 0.686 165 G C -0.690 174.232 174.900 0.037 0.000 1.236 165 G CA -0.856 44.278 45.100 0.057 0.000 0.820 165 G HN 0.056 nan 8.290 nan 0.000 0.645 166 Q N -0.107 119.710 119.800 0.028 0.000 2.304 166 Q HA 0.369 4.711 4.340 0.004 0.000 0.315 166 Q C -0.104 175.907 176.000 0.018 0.000 1.075 166 Q CA 1.087 56.898 55.803 0.014 0.000 0.988 166 Q CB 0.175 28.921 28.738 0.014 0.000 1.146 166 Q HN 0.587 nan 8.270 nan 0.000 0.383 167 T N 5.205 119.766 114.554 0.011 0.000 2.861 167 T HA 0.502 4.854 4.350 0.004 0.000 0.287 167 T C -0.763 173.944 174.700 0.012 0.000 1.003 167 T CA -0.645 61.466 62.100 0.019 0.000 0.977 167 T CB 0.771 69.655 68.868 0.027 0.000 0.996 167 T HN 0.413 nan 8.240 nan 0.000 0.448 168 I N 4.044 124.625 120.570 0.018 0.000 2.354 168 I HA 0.466 4.638 4.170 0.004 0.000 0.292 168 I C 0.712 176.838 176.117 0.014 0.000 0.989 168 I CA -0.723 60.585 61.300 0.013 0.000 1.188 168 I CB 1.128 39.142 38.000 0.023 0.000 1.342 168 I HN 0.726 nan 8.210 nan 0.000 0.457 169 T N 3.006 117.560 114.554 -0.000 0.000 2.907 169 T HA 0.558 4.910 4.350 0.004 0.000 0.292 169 T C -0.568 174.114 174.700 -0.030 0.000 1.043 169 T CA -0.830 61.269 62.100 -0.002 0.000 1.003 169 T CB 2.962 71.831 68.868 0.003 0.000 1.084 169 T HN 0.552 nan 8.240 nan 0.000 0.483 170 Q N 0.830 120.609 119.800 -0.034 0.000 2.353 170 Q HA 0.677 5.020 4.340 0.004 0.000 0.268 170 Q C -0.642 175.314 176.000 -0.072 0.000 1.045 170 Q CA -0.566 55.185 55.803 -0.087 0.000 0.811 170 Q CB 1.788 30.467 28.738 -0.098 0.000 1.305 170 Q HN 1.153 nan 8.270 nan 0.000 0.447 171 G N 2.546 111.286 108.800 -0.100 0.000 2.772 171 G HA2 0.630 4.593 3.960 0.004 0.000 0.284 171 G HA3 0.630 4.593 3.960 0.004 0.000 0.284 171 G C -1.034 173.814 174.900 -0.086 0.000 1.217 171 G CA -0.338 44.718 45.100 -0.073 0.000 0.831 171 G HN 0.719 nan 8.290 nan 0.000 0.523 172 I N -2.383 118.150 120.570 -0.062 0.000 3.239 172 I HA 0.672 4.844 4.170 0.004 0.000 0.314 172 I C -0.795 175.298 176.117 -0.041 0.000 1.126 172 I CA -1.485 59.784 61.300 -0.051 0.000 0.973 172 I CB 2.285 40.267 38.000 -0.030 0.000 1.252 172 I HN 0.353 nan 8.210 nan 0.000 0.463 173 I N 2.234 122.790 120.570 -0.022 0.000 2.379 173 I HA 0.106 4.278 4.170 0.004 0.000 0.290 173 I C 0.838 176.951 176.117 -0.008 0.000 1.063 173 I CA 0.306 61.601 61.300 -0.008 0.000 1.351 173 I CB 1.409 39.418 38.000 0.016 0.000 1.410 173 I HN 0.664 nan 8.210 nan 0.000 0.505 174 S N 4.834 120.518 115.700 -0.026 0.000 2.458 174 S HA 0.323 4.795 4.470 0.004 0.000 0.223 174 S C 0.496 175.090 174.600 -0.011 0.000 1.019 174 S CA 0.312 58.493 58.200 -0.032 0.000 0.937 174 S CB 0.283 63.439 63.200 -0.073 0.000 0.788 174 S HN 0.815 nan 8.310 nan 0.000 0.511 175 A N 0.516 123.342 122.820 0.009 0.000 2.567 175 A HA 0.610 4.932 4.320 0.004 0.000 0.291 175 A C -0.538 177.087 177.584 0.068 0.000 1.048 175 A CA -0.580 51.479 52.037 0.037 0.000 0.661 175 A CB 0.484 19.507 19.000 0.038 0.000 1.288 175 A HN 0.217 nan 8.150 nan 0.000 0.424 176 T N -2.544 112.056 114.554 0.078 0.000 2.864 176 T HA 0.691 5.044 4.350 0.004 0.000 0.289 176 T C 0.922 175.681 174.700 0.097 0.000 1.082 176 T CA 0.172 62.327 62.100 0.093 0.000 1.009 176 T CB 1.114 70.024 68.868 0.071 0.000 1.234 176 T HN 2.649 nan 8.240 nan 0.000 0.526 177 G N 0.553 109.414 108.800 0.101 0.000 2.283 177 G HA2 -0.265 3.698 3.960 0.004 0.000 0.280 177 G HA3 -0.265 3.698 3.960 0.004 0.000 0.280 177 G C 0.054 175.019 174.900 0.109 0.000 1.029 177 G CA 0.834 45.989 45.100 0.091 0.000 0.840 177 G HN 0.932 nan 8.290 nan 0.000 0.505 188 N N 0.252 119.040 118.700 0.146 0.000 2.621 188 N HA -0.162 4.581 4.740 0.004 0.000 0.269 188 N C -2.022 173.568 175.510 0.133 0.000 1.154 188 N CA 1.120 54.232 53.050 0.102 0.000 0.696 188 N CB -1.120 37.372 38.487 0.008 0.000 0.878 188 N HN 0.304 nan 8.380 nan 0.000 0.550 189 F N 0.385 120.364 119.950 0.048 0.000 2.628 189 F HA 0.489 5.019 4.527 0.003 0.000 0.309 189 F C 0.040 175.922 175.800 0.136 0.000 1.108 189 F CA -0.711 57.349 58.000 0.100 0.000 0.971 189 F CB 1.211 40.281 39.000 0.116 0.000 1.279 189 F HN -0.043 nan 8.300 nan 0.000 0.441 190 L N 2.728 124.127 121.223 0.293 0.000 2.379 190 L HA 0.542 4.884 4.340 0.004 0.000 0.269 190 L C -0.425 176.596 176.870 0.253 0.000 1.084 190 L CA -0.662 54.302 54.840 0.206 0.000 0.802 190 L CB 1.624 43.753 42.059 0.116 0.000 1.175 190 L HN 0.570 nan 8.230 nan 0.000 0.448 191 Q N 0.943 120.809 119.800 0.109 0.000 2.342 191 Q HA 0.525 4.867 4.340 0.004 0.000 0.267 191 Q C -1.213 174.713 176.000 -0.123 0.000 1.038 191 Q CA -0.392 55.343 55.803 -0.115 0.000 0.832 191 Q CB 2.437 31.072 28.738 -0.172 0.000 1.323 191 Q HN 0.652 nan 8.270 nan 0.000 0.448 192 T N 0.595 115.035 114.554 -0.191 0.000 2.900 192 T HA 0.230 4.583 4.350 0.004 0.000 0.303 192 T C -0.802 173.820 174.700 -0.130 0.000 1.142 192 T CA -0.555 61.475 62.100 -0.117 0.000 1.007 192 T CB 1.074 69.902 68.868 -0.068 0.000 1.156 192 T HN 0.759 nan 8.240 nan 0.000 0.490 193 D N 1.639 121.986 120.400 -0.089 0.000 2.368 193 D HA 0.277 4.920 4.640 0.004 0.000 0.218 193 D C 0.744 177.015 176.300 -0.049 0.000 1.112 193 D CA -0.306 53.651 54.000 -0.071 0.000 0.834 193 D CB -0.212 40.555 40.800 -0.055 0.000 0.953 193 D HN 0.618 nan 8.370 nan 0.000 0.505 194 A N 0.580 123.369 122.820 -0.053 0.000 2.491 194 A HA 0.313 4.636 4.320 0.004 0.000 0.261 194 A C 0.605 178.174 177.584 -0.025 0.000 1.101 194 A CA -0.305 51.707 52.037 -0.041 0.000 0.772 194 A CB 0.030 19.000 19.000 -0.049 0.000 1.043 194 A HN 0.156 nan 8.150 nan 0.000 0.501 195 S N 2.244 117.939 115.700 -0.008 0.000 2.546 195 S HA 0.221 4.694 4.470 0.004 0.000 0.290 195 S C 0.095 174.702 174.600 0.012 0.000 1.262 195 S CA 0.211 58.417 58.200 0.010 0.000 1.083 195 S CB -0.198 63.018 63.200 0.026 0.000 0.859 195 S HN 0.473 nan 8.310 nan 0.000 0.495 196 I N 4.309 124.890 120.570 0.018 0.000 2.509 196 I HA 0.489 4.661 4.170 0.004 0.000 0.293 196 I C 0.224 176.355 176.117 0.023 0.000 1.020 196 I CA -0.683 60.627 61.300 0.016 0.000 1.088 196 I CB 1.704 39.719 38.000 0.026 0.000 1.267 196 I HN 0.557 nan 8.210 nan 0.000 0.430 197 N N 2.042 120.731 118.700 -0.019 0.000 2.571 197 N HA 0.189 4.931 4.740 0.004 0.000 0.273 197 N C -0.869 174.532 175.510 -0.181 0.000 1.340 197 N CA -0.750 52.258 53.050 -0.069 0.000 0.789 197 N CB 1.387 39.832 38.487 -0.071 0.000 1.514 197 N HN 0.538 nan 8.380 nan 0.000 0.499 198 H N -0.204 118.632 119.070 -0.390 0.000 3.125 198 H HA 0.202 4.760 4.556 0.004 0.000 0.310 198 H C 1.214 176.296 175.328 -0.410 0.000 0.980 198 H CA 2.184 58.025 56.048 -0.345 0.000 1.422 198 H CB -0.246 29.309 29.762 -0.345 0.000 1.432 198 H HN 0.849 nan 8.280 nan 0.000 0.577 199 G N 3.618 112.049 108.800 -0.614 0.000 2.278 199 G HA2 -0.302 3.660 3.960 0.004 0.000 0.210 199 G HA3 -0.302 3.660 3.960 0.004 0.000 0.210 199 G C 1.248 175.989 174.900 -0.266 0.000 1.000 199 G CA 0.317 45.109 45.100 -0.514 0.000 0.635 199 G HN 0.632 nan 8.290 nan 0.000 0.495 200 N N 0.771 119.364 118.700 -0.177 0.000 2.416 200 N HA 0.233 4.975 4.740 0.004 0.000 0.177 200 N C 0.967 176.444 175.510 -0.054 0.000 1.036 200 N CA 0.723 53.718 53.050 -0.092 0.000 0.901 200 N CB 0.145 38.602 38.487 -0.049 0.000 0.976 200 N HN 0.326 nan 8.380 nan 0.000 0.444 201 S N -0.333 115.349 115.700 -0.029 0.000 2.575 201 S HA 0.241 4.713 4.470 0.004 0.000 0.295 201 S C 1.369 175.930 174.600 -0.065 0.000 1.267 201 S CA 0.789 58.996 58.200 0.012 0.000 1.074 201 S CB 0.341 63.596 63.200 0.092 0.000 0.829 201 S HN 0.609 nan 8.310 nan 0.000 0.497 202 G N 2.527 111.305 108.800 -0.037 0.000 2.217 202 G HA2 -0.192 3.771 3.960 0.004 0.000 0.246 202 G HA3 -0.192 3.771 3.960 0.004 0.000 0.246 202 G C 0.465 175.338 174.900 -0.044 0.000 0.990 202 G CA -0.028 45.038 45.100 -0.058 0.000 0.627 202 G HN 1.102 nan 8.290 nan 0.000 0.522 203 G N 0.095 108.871 108.800 -0.040 0.000 2.588 203 G HA2 0.701 4.663 3.960 0.004 0.000 0.278 203 G HA3 0.701 4.663 3.960 0.004 0.000 0.278 203 G C 0.402 175.290 174.900 -0.020 0.000 1.307 203 G CA 0.482 45.561 45.100 -0.036 0.000 1.016 203 G HN 1.545 nan 8.290 nan 0.000 0.503 204 A N -1.083 121.723 122.820 -0.022 0.000 2.306 204 A HA 0.624 4.946 4.320 0.004 0.000 0.314 204 A C -0.814 176.757 177.584 -0.022 0.000 1.164 204 A CA -0.440 51.585 52.037 -0.021 0.000 0.822 204 A CB 1.335 20.317 19.000 -0.029 0.000 1.130 204 A HN 0.826 nan 8.150 nan 0.000 0.496 205 L N 3.767 124.978 121.223 -0.020 0.000 2.316 205 L HA 0.646 4.989 4.340 0.004 0.000 0.280 205 L C -0.311 176.530 176.870 -0.048 0.000 1.006 205 L CA -0.321 54.504 54.840 -0.026 0.000 0.836 205 L CB 1.429 43.486 42.059 -0.005 0.000 1.221 205 L HN 0.752 nan 8.230 nan 0.000 0.418 206 V N 2.285 122.160 119.914 -0.065 0.000 3.046 206 V HA 0.767 4.890 4.120 0.004 0.000 0.316 206 V C -0.233 175.806 176.094 -0.091 0.000 1.104 206 V CA -0.762 61.486 62.300 -0.086 0.000 1.006 206 V CB 1.748 33.524 31.823 -0.078 0.000 1.058 206 V HN 0.878 nan 8.190 nan 0.000 0.440 207 N N 1.040 119.683 118.700 -0.095 0.000 2.431 207 N HA 0.240 4.982 4.740 0.004 0.000 0.289 207 N C 1.137 176.609 175.510 -0.063 0.000 1.277 207 N CA 0.012 53.012 53.050 -0.083 0.000 0.972 207 N CB 0.134 38.581 38.487 -0.067 0.000 1.143 207 N HN 0.952 nan 8.380 nan 0.000 0.578 208 S N -1.514 114.168 115.700 -0.031 0.000 2.555 208 S HA 0.019 4.491 4.470 0.004 0.000 0.230 208 S C 1.310 175.950 174.600 0.067 0.000 0.978 208 S CA 0.228 58.464 58.200 0.060 0.000 0.934 208 S CB -0.760 62.545 63.200 0.175 0.000 0.766 208 S HN 0.516 nan 8.310 nan 0.000 0.533 209 L N 0.316 121.548 121.223 0.014 0.000 2.585 209 L HA 0.393 4.736 4.340 0.004 0.000 0.226 209 L C 1.858 178.719 176.870 -0.015 0.000 1.113 209 L CA 0.343 55.185 54.840 0.004 0.000 0.876 209 L CB -0.430 41.622 42.059 -0.013 0.000 1.072 209 L HN 0.544 nan 8.230 nan 0.000 0.468 210 G N 0.419 109.202 108.800 -0.028 0.000 2.175 210 G HA2 -0.237 3.725 3.960 0.004 0.000 0.244 210 G HA3 -0.237 3.725 3.960 0.004 0.000 0.244 210 G C 0.037 174.890 174.900 -0.078 0.000 0.982 210 G CA -0.297 44.779 45.100 -0.041 0.000 0.641 210 G HN 0.432 nan 8.290 nan 0.000 0.527 211 E N -0.047 120.087 120.200 -0.109 0.000 2.338 211 E HA 0.458 4.810 4.350 0.004 0.000 0.272 211 E C 0.381 176.836 176.600 -0.242 0.000 1.029 211 E CA -0.818 55.471 56.400 -0.184 0.000 0.872 211 E CB 1.439 31.013 29.700 -0.211 0.000 1.015 211 E HN 0.242 nan 8.360 nan 0.000 0.417 212 L N 3.963 125.006 121.223 -0.301 0.000 2.534 212 L HA -0.061 4.282 4.340 0.004 0.000 0.271 212 L C 0.497 177.108 176.870 -0.431 0.000 1.178 212 L CA 0.775 55.444 54.840 -0.286 0.000 0.907 212 L CB 0.341 42.269 42.059 -0.218 0.000 1.164 212 L HN 0.735 nan 8.230 nan 0.000 0.482 213 M N 3.478 122.970 119.600 -0.180 0.000 2.615 213 M HA 0.406 4.889 4.480 0.004 0.000 0.262 213 M C 0.786 177.179 176.300 0.154 0.000 1.198 213 M CA 0.676 55.959 55.300 -0.029 0.000 1.165 213 M CB -0.097 32.492 32.600 -0.017 0.000 1.310 213 M HN 0.717 nan 8.290 nan 0.000 0.494 214 G N 0.202 109.047 108.800 0.075 0.000 2.495 214 G HA2 0.489 4.451 3.960 0.004 0.000 0.294 214 G HA3 0.489 4.451 3.960 0.004 0.000 0.294 214 G C -1.677 173.246 174.900 0.037 0.000 1.397 214 G CA -0.645 44.504 45.100 0.081 0.000 0.790 214 G HN -0.018 nan 8.290 nan 0.000 0.486 215 I N 2.069 122.652 120.570 0.021 0.000 2.354 215 I HA 0.289 4.462 4.170 0.004 0.000 0.286 215 I C -0.386 175.753 176.117 0.036 0.000 1.007 215 I CA -1.315 59.993 61.300 0.012 0.000 1.167 215 I CB 0.886 38.883 38.000 -0.006 0.000 1.320 215 I HN 0.302 nan 8.210 nan 0.000 0.458 216 N N 4.494 123.221 118.700 0.045 0.000 2.458 216 N HA 0.117 4.860 4.740 0.004 0.000 0.258 216 N C 0.853 176.438 175.510 0.125 0.000 1.219 216 N CA 0.368 53.469 53.050 0.085 0.000 0.902 216 N CB 1.361 39.879 38.487 0.052 0.000 1.076 216 N HN 0.545 nan 8.380 nan 0.000 0.455 217 T N 1.455 116.139 114.554 0.218 0.000 3.238 217 T HA 0.370 4.722 4.350 0.004 0.000 0.242 217 T C 0.404 175.279 174.700 0.292 0.000 0.980 217 T CA 0.267 62.536 62.100 0.281 0.000 1.235 217 T CB 0.489 69.591 68.868 0.390 0.000 1.069 217 T HN 0.280 nan 8.240 nan 0.000 0.407 218 L N 0.899 122.300 121.223 0.297 0.000 2.710 218 L HA 0.487 4.829 4.340 0.004 0.000 0.260 218 L C -1.220 175.819 176.870 0.282 0.000 0.993 218 L CA -1.028 53.948 54.840 0.226 0.000 0.877 218 L CB 2.425 44.563 42.059 0.132 0.000 1.461 218 L HN 0.232 nan 8.230 nan 0.000 0.413 219 S N 0.183 116.001 115.700 0.197 0.000 2.509 219 S HA 0.604 5.077 4.470 0.004 0.000 0.297 219 S C -0.487 174.263 174.600 0.251 0.000 1.118 219 S CA -0.623 57.700 58.200 0.203 0.000 1.074 219 S CB 1.806 65.073 63.200 0.111 0.000 1.038 219 S HN 0.385 nan 8.310 nan 0.000 0.498 229 P HA 0.447 nan 4.420 nan 0.000 0.271 229 P C -0.562 176.800 177.300 0.105 0.000 1.216 229 P CA -0.466 62.727 63.100 0.156 0.000 0.776 229 P CB 0.787 32.684 31.700 0.327 0.000 0.881 230 E N 0.912 121.157 120.200 0.074 0.000 2.210 230 E HA 0.440 4.792 4.350 0.004 0.000 0.266 230 E C 0.178 176.792 176.600 0.023 0.000 0.883 230 E CA -0.563 55.865 56.400 0.047 0.000 0.761 230 E CB 0.904 30.625 29.700 0.034 0.000 1.156 230 E HN 0.702 nan 8.360 nan 0.000 0.412 231 G N 4.533 113.341 108.800 0.012 0.000 2.176 231 G HA2 -0.227 3.736 3.960 0.004 0.000 0.252 231 G HA3 -0.227 3.736 3.960 0.004 0.000 0.252 231 G C -0.061 174.799 174.900 -0.066 0.000 1.024 231 G CA 0.388 45.475 45.100 -0.021 0.000 0.755 231 G HN 0.515 nan 8.290 nan 0.000 0.507 232 I N 1.015 121.550 120.570 -0.058 0.000 2.437 232 I HA 0.586 4.759 4.170 0.004 0.000 0.279 232 I C 0.706 176.696 176.117 -0.212 0.000 1.028 232 I CA -0.319 60.879 61.300 -0.169 0.000 1.142 232 I CB 1.469 39.410 38.000 -0.098 0.000 1.266 232 I HN 0.208 nan 8.210 nan 0.000 0.461 233 G N 5.085 113.656 108.800 -0.382 0.000 2.574 233 G HA2 0.795 4.758 3.960 0.004 0.000 0.299 233 G HA3 0.795 4.758 3.960 0.004 0.000 0.299 233 G C -1.473 173.111 174.900 -0.526 0.000 1.298 233 G CA -0.365 44.573 45.100 -0.271 0.000 0.952 233 G HN 0.255 nan 8.290 nan 0.000 0.477 234 F N -0.089 119.940 119.950 0.132 0.000 2.577 234 F HA 0.814 5.346 4.527 0.007 0.000 0.318 234 F C 0.455 176.409 175.800 0.256 0.000 1.065 234 F CA -0.688 57.441 58.000 0.214 0.000 0.929 234 F CB 2.821 41.955 39.000 0.223 0.000 1.237 234 F HN 0.712 nan 8.300 nan 0.000 0.468 235 A N 2.006 125.102 122.820 0.459 0.000 2.515 235 A HA 0.768 5.091 4.320 0.004 0.000 0.298 235 A C -1.454 176.148 177.584 0.029 0.000 1.059 235 A CA -0.685 51.487 52.037 0.224 0.000 0.698 235 A CB 1.162 20.231 19.000 0.116 0.000 1.289 235 A HN 0.541 nan 8.150 nan 0.000 0.404 236 I N 2.952 123.415 120.570 -0.179 0.000 2.452 236 I HA 0.241 4.414 4.170 0.004 0.000 0.287 236 I C -2.043 173.976 176.117 -0.164 0.000 1.079 236 I CA -2.089 58.968 61.300 -0.405 0.000 1.387 236 I CB 0.308 38.115 38.000 -0.321 0.000 1.404 236 I HN 0.347 nan 8.210 nan 0.000 0.522 237 P HA -0.034 nan 4.420 nan 0.000 0.266 237 P C 0.932 178.205 177.300 -0.044 0.000 1.195 237 P CA -0.050 63.022 63.100 -0.048 0.000 0.768 237 P CB 0.268 31.918 31.700 -0.084 0.000 0.838 238 F N 2.502 122.410 119.950 -0.071 0.000 2.202 238 F HA -0.259 4.270 4.527 0.004 0.000 0.301 238 F C 1.726 177.489 175.800 -0.062 0.000 1.082 238 F CA 1.301 59.263 58.000 -0.064 0.000 1.313 238 F CB -1.355 37.614 39.000 -0.052 0.000 1.024 238 F HN 0.156 nan 8.300 nan 0.000 0.495 239 Q N 0.951 120.211 119.800 -0.900 0.000 2.046 239 Q HA -0.098 4.245 4.340 0.004 0.000 0.200 239 Q C 2.168 177.982 176.000 -0.309 0.000 0.975 239 Q CA 1.740 57.132 55.803 -0.686 0.000 0.836 239 Q CB -0.793 27.543 28.738 -0.670 0.000 0.896 239 Q HN 0.540 nan 8.270 nan 0.000 0.428 240 L N 0.615 121.686 121.223 -0.252 0.000 2.017 240 L HA -0.052 4.290 4.340 0.004 0.000 0.208 240 L C 2.075 178.867 176.870 -0.129 0.000 1.073 240 L CA 2.142 56.880 54.840 -0.169 0.000 0.745 240 L CB -1.166 40.792 42.059 -0.169 0.000 0.894 240 L HN 0.188 nan 8.230 nan 0.000 0.432 241 A N -1.434 121.319 122.820 -0.112 0.000 1.892 241 A HA -0.257 4.066 4.320 0.004 0.000 0.218 241 A C 2.301 179.855 177.584 -0.050 0.000 1.188 241 A CA 2.569 54.566 52.037 -0.067 0.000 0.631 241 A CB -1.341 17.644 19.000 -0.024 0.000 0.822 241 A HN 0.525 nan 8.150 nan 0.000 0.447 242 T N -0.378 114.152 114.554 -0.041 0.000 2.746 242 T HA -0.122 4.231 4.350 0.004 0.000 0.267 242 T C 1.966 176.630 174.700 -0.059 0.000 1.039 242 T CA 1.700 63.781 62.100 -0.030 0.000 1.142 242 T CB -0.179 68.688 68.868 -0.003 0.000 0.866 242 T HN 0.531 nan 8.240 nan 0.000 0.444 243 K N 0.454 120.806 120.400 -0.079 0.000 2.026 243 K HA -0.022 4.301 4.320 0.004 0.000 0.208 243 K C 2.200 178.758 176.600 -0.070 0.000 1.048 243 K CA 1.010 57.251 56.287 -0.077 0.000 0.929 243 K CB -0.204 32.245 32.500 -0.085 0.000 0.713 243 K HN 0.221 nan 8.250 nan 0.000 0.439 244 I N 1.427 121.956 120.570 -0.070 0.000 2.226 244 I HA -0.283 3.889 4.170 0.004 0.000 0.245 244 I C 2.435 178.515 176.117 -0.062 0.000 1.100 244 I CA 1.400 62.664 61.300 -0.061 0.000 1.374 244 I CB -0.874 37.091 38.000 -0.058 0.000 1.057 244 I HN 0.339 nan 8.210 nan 0.000 0.413 245 M N 0.669 120.230 119.600 -0.065 0.000 2.086 245 M HA -0.241 4.242 4.480 0.004 0.000 0.261 245 M C 1.790 178.021 176.300 -0.116 0.000 1.067 245 M CA 1.962 57.215 55.300 -0.078 0.000 1.116 245 M CB -0.246 32.315 32.600 -0.066 0.000 1.348 245 M HN 0.114 nan 8.290 nan 0.000 0.407 246 D N 0.682 121.016 120.400 -0.110 0.000 2.123 246 D HA -0.165 4.478 4.640 0.004 0.000 0.196 246 D C 1.910 178.145 176.300 -0.108 0.000 0.992 246 D CA 1.419 55.343 54.000 -0.126 0.000 0.833 246 D CB -0.319 40.424 40.800 -0.096 0.000 0.954 246 D HN 0.469 nan 8.370 nan 0.000 0.455 247 K N 0.312 120.664 120.400 -0.081 0.000 2.032 247 K HA -0.071 4.251 4.320 0.004 0.000 0.209 247 K C 2.378 178.940 176.600 -0.063 0.000 1.048 247 K CA 0.626 56.874 56.287 -0.064 0.000 0.927 247 K CB -0.187 32.283 32.500 -0.050 0.000 0.712 247 K HN 0.127 nan 8.250 nan 0.000 0.441 248 L N 0.764 121.948 121.223 -0.065 0.000 2.083 248 L HA -0.192 4.151 4.340 0.004 0.000 0.209 248 L C 2.354 179.185 176.870 -0.066 0.000 1.083 248 L CA 1.097 55.905 54.840 -0.052 0.000 0.752 248 L CB -0.349 41.686 42.059 -0.041 0.000 0.899 248 L HN 0.205 nan 8.230 nan 0.000 0.433 249 I N -0.825 119.670 120.570 -0.125 0.000 2.202 249 I HA -0.275 3.897 4.170 0.004 0.000 0.242 249 I C 2.883 178.934 176.117 -0.110 0.000 1.091 249 I CA 1.063 62.257 61.300 -0.177 0.000 1.368 249 I CB -0.332 37.422 38.000 -0.410 0.000 1.058 249 I HN 0.277 nan 8.210 nan 0.000 0.410 250 R N 1.098 121.536 120.500 -0.103 0.000 2.070 250 R HA -0.104 4.238 4.340 0.004 0.000 0.227 250 R C 0.452 176.727 176.300 -0.041 0.000 1.147 250 R CA 1.434 57.494 56.100 -0.067 0.000 0.924 250 R CB -0.204 30.057 30.300 -0.065 0.000 0.827 250 R HN 0.239 nan 8.270 nan 0.000 0.431 251 D N 0.000 120.377 120.400 -0.038 0.000 6.856 251 D HA 0.000 4.643 4.640 0.004 0.000 0.175 251 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 251 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683