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 3bj1_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDAV KALWGKIADK AEEIGADALG RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGLVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVQL AVKFPKDFTP EVHLSYDKFF SAVARALAEK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 2.894 124.119 121.223 0.003 0.000 2.371 2 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 2 L C 1.054 177.922 176.870 -0.003 0.000 1.124 2 L CA -0.364 54.482 54.840 0.010 0.000 0.816 2 L CB 1.126 43.202 42.059 0.028 0.000 1.129 2 L HN 0.831 nan 8.230 nan 0.000 0.448 3 S N 0.786 116.482 115.700 -0.007 0.000 2.655 3 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 3 S C 1.014 175.601 174.600 -0.020 0.000 1.240 3 S CA -0.623 57.569 58.200 -0.014 0.000 0.986 3 S CB 1.512 64.702 63.200 -0.016 0.000 0.985 3 S HN 0.564 nan 8.310 nan 0.000 0.562 4 S N 0.521 116.208 115.700 -0.022 0.000 2.383 4 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 4 S C 1.824 176.404 174.600 -0.032 0.000 1.026 4 S CA 1.354 59.538 58.200 -0.027 0.000 0.981 4 S CB -0.564 62.622 63.200 -0.023 0.000 0.818 4 S HN 0.820 nan 8.310 nan 0.000 0.472 5 K N 1.302 121.685 120.400 -0.029 0.000 2.044 5 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 5 K C 1.354 177.929 176.600 -0.042 0.000 1.049 5 K CA 1.909 58.175 56.287 -0.034 0.000 0.927 5 K CB -0.201 32.280 32.500 -0.032 0.000 0.713 5 K HN 0.187 nan 8.250 nan 0.000 0.443 6 D N 0.612 120.990 120.400 -0.037 0.000 2.117 6 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 6 D C 1.816 178.082 176.300 -0.057 0.000 0.987 6 D CA 1.302 55.280 54.000 -0.036 0.000 0.829 6 D CB -0.033 40.761 40.800 -0.011 0.000 0.961 6 D HN 0.332 nan 8.370 nan 0.000 0.460 7 K N 0.536 120.899 120.400 -0.062 0.000 2.057 7 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 7 K C 1.670 178.206 176.600 -0.107 0.000 1.049 7 K CA 1.178 57.405 56.287 -0.099 0.000 0.931 7 K CB -0.002 32.455 32.500 -0.073 0.000 0.714 7 K HN 0.067 nan 8.250 nan 0.000 0.440 8 D N 0.957 121.315 120.400 -0.070 0.000 2.104 8 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 8 D C 1.889 178.159 176.300 -0.050 0.000 0.994 8 D CA 1.508 55.474 54.000 -0.057 0.000 0.830 8 D CB -0.376 40.399 40.800 -0.041 0.000 0.959 8 D HN 0.224 nan 8.370 nan 0.000 0.452 9 A N 0.627 123.423 122.820 -0.040 0.000 1.908 9 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 9 A C 2.537 180.153 177.584 0.053 0.000 1.181 9 A CA 1.394 53.436 52.037 0.008 0.000 0.627 9 A CB -0.769 18.216 19.000 -0.025 0.000 0.818 9 A HN 0.164 nan 8.150 nan 0.000 0.445 10 V N -0.094 119.781 119.914 -0.065 0.000 2.379 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 10 V C 2.432 178.391 176.094 -0.225 0.000 1.044 10 V CA 2.301 64.450 62.300 -0.251 0.000 1.036 10 V CB -0.634 30.799 31.823 -0.650 0.000 0.664 10 V HN 0.546 nan 8.190 nan 0.000 0.453 11 K N 0.364 120.654 120.400 -0.184 0.000 2.097 11 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 11 K C 2.272 178.857 176.600 -0.025 0.000 1.049 11 K CA 1.512 57.739 56.287 -0.099 0.000 0.933 11 K CB -0.416 32.028 32.500 -0.092 0.000 0.717 11 K HN 0.476 nan 8.250 nan 0.000 0.442 12 A N 1.198 123.998 122.820 -0.033 0.000 1.898 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 12 A C 2.092 179.647 177.584 -0.048 0.000 1.181 12 A CA 1.087 53.109 52.037 -0.025 0.000 0.620 12 A CB -0.484 18.507 19.000 -0.014 0.000 0.819 12 A HN 0.236 nan 8.150 nan 0.000 0.442 13 L N -1.236 119.952 121.223 -0.058 0.000 2.046 13 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 13 L C 2.278 179.038 176.870 -0.184 0.000 1.077 13 L CA 1.806 56.541 54.840 -0.175 0.000 0.747 13 L CB -0.611 41.245 42.059 -0.338 0.000 0.896 13 L HN 0.654 nan 8.230 nan 0.000 0.432 14 W N 0.233 121.361 121.300 -0.288 0.000 2.358 14 W HA -0.152 4.507 4.660 -0.000 0.000 0.303 14 W C 2.096 178.505 176.519 -0.184 0.000 1.208 14 W CA 1.467 58.670 57.345 -0.237 0.000 1.274 14 W CB -0.451 28.873 29.460 -0.226 0.000 1.138 14 W HN 0.403 nan 8.180 nan 0.000 0.515 15 G N 0.680 109.469 108.800 -0.018 0.000 2.446 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 15 G C 1.567 176.375 174.900 -0.153 0.000 1.168 15 G CA 1.048 46.105 45.100 -0.072 0.000 0.771 15 G HN 0.201 nan 8.290 nan 0.000 0.551 16 K N 0.222 120.500 120.400 -0.204 0.000 2.147 16 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 16 K C 2.390 178.770 176.600 -0.366 0.000 1.049 16 K CA 1.323 57.461 56.287 -0.249 0.000 0.936 16 K CB -0.222 32.099 32.500 -0.298 0.000 0.722 16 K HN 0.654 nan 8.250 nan 0.000 0.446 17 I N -3.001 117.245 120.570 -0.540 0.000 3.793 17 I HA 0.149 4.319 4.170 -0.000 0.000 0.315 17 I C 1.958 177.890 176.117 -0.308 0.000 1.275 17 I CA 0.220 61.189 61.300 -0.552 0.000 1.214 17 I CB 0.010 37.554 38.000 -0.759 0.000 1.018 17 I HN -0.151 nan 8.210 nan 0.000 0.439 18 A N 2.293 124.945 122.820 -0.281 0.000 1.884 18 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 18 A C 1.826 179.341 177.584 -0.115 0.000 1.197 18 A CA 2.618 54.528 52.037 -0.211 0.000 0.637 18 A CB -0.971 17.946 19.000 -0.138 0.000 0.827 18 A HN 0.511 nan 8.150 nan 0.000 0.450 19 D N -0.440 119.927 120.400 -0.054 0.000 2.190 19 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 19 D C 1.573 177.867 176.300 -0.010 0.000 0.992 19 D CA 1.562 55.551 54.000 -0.019 0.000 0.854 19 D CB -0.140 40.664 40.800 0.007 0.000 0.936 19 D HN 0.634 nan 8.370 nan 0.000 0.462 20 K N -0.259 120.149 120.400 0.013 0.000 2.358 20 K HA 0.387 4.706 4.320 -0.000 0.000 0.200 20 K C 1.670 178.260 176.600 -0.016 0.000 1.030 20 K CA 0.150 56.456 56.287 0.031 0.000 1.097 20 K CB 0.919 33.494 32.500 0.125 0.000 0.862 20 K HN -0.031 nan 8.250 nan 0.000 0.534 21 A N 2.376 125.138 122.820 -0.097 0.000 1.883 21 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 21 A C 1.915 179.456 177.584 -0.072 0.000 1.186 21 A CA 1.616 53.558 52.037 -0.158 0.000 0.624 21 A CB -0.325 18.520 19.000 -0.259 0.000 0.822 21 A HN 0.332 nan 8.150 nan 0.000 0.444 22 E N -0.686 119.487 120.200 -0.046 0.000 2.085 22 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 22 E C 2.095 178.683 176.600 -0.020 0.000 0.994 22 E CA 1.210 57.596 56.400 -0.023 0.000 0.801 22 E CB -0.192 29.496 29.700 -0.020 0.000 0.743 22 E HN 0.825 nan 8.360 nan 0.000 0.453 23 E N 1.026 121.213 120.200 -0.021 0.000 2.150 23 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 23 E C 2.075 178.669 176.600 -0.011 0.000 0.985 23 E CA 0.680 57.068 56.400 -0.019 0.000 0.814 23 E CB -0.004 29.683 29.700 -0.023 0.000 0.752 23 E HN 0.257 nan 8.360 nan 0.000 0.466 24 I N 0.863 121.431 120.570 -0.002 0.000 2.226 24 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 24 I C 2.544 178.671 176.117 0.016 0.000 1.100 24 I CA 1.355 62.663 61.300 0.013 0.000 1.374 24 I CB -0.391 37.619 38.000 0.017 0.000 1.057 24 I HN 0.211 nan 8.210 nan 0.000 0.413 25 G N 0.149 108.959 108.800 0.016 0.000 2.402 25 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 25 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 25 G C 1.854 176.771 174.900 0.027 0.000 1.162 25 G CA 0.764 45.886 45.100 0.037 0.000 0.777 25 G HN 0.481 nan 8.290 nan 0.000 0.539 26 A N 1.424 124.247 122.820 0.004 0.000 1.865 26 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 26 A C 2.095 179.675 177.584 -0.007 0.000 1.191 26 A CA 2.236 54.266 52.037 -0.012 0.000 0.623 26 A CB -0.591 18.388 19.000 -0.034 0.000 0.826 26 A HN 0.287 nan 8.150 nan 0.000 0.444 27 D N 0.005 120.400 120.400 -0.008 0.000 2.144 27 D HA -0.027 4.613 4.640 -0.000 0.000 0.199 27 D C 2.142 178.445 176.300 0.005 0.000 0.984 27 D CA 1.529 55.525 54.000 -0.008 0.000 0.834 27 D CB -0.387 40.403 40.800 -0.016 0.000 0.955 27 D HN 0.447 nan 8.370 nan 0.000 0.465 28 A N 0.272 123.099 122.820 0.012 0.000 1.898 28 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 28 A C 2.077 179.684 177.584 0.040 0.000 1.181 28 A CA 0.777 52.824 52.037 0.017 0.000 0.620 28 A CB -0.677 18.332 19.000 0.015 0.000 0.819 28 A HN 0.198 nan 8.150 nan 0.000 0.442 29 L N 0.114 121.365 121.223 0.047 0.000 2.046 29 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 29 L C 2.511 179.406 176.870 0.042 0.000 1.077 29 L CA 2.107 56.978 54.840 0.052 0.000 0.747 29 L CB -1.064 41.039 42.059 0.073 0.000 0.896 29 L HN 0.346 nan 8.230 nan 0.000 0.432 30 G N -1.193 107.625 108.800 0.031 0.000 2.418 30 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 30 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 30 G C 1.795 176.721 174.900 0.044 0.000 1.158 30 G CA 0.722 45.839 45.100 0.029 0.000 0.771 30 G HN 0.342 nan 8.290 nan 0.000 0.545 31 R N -0.743 119.785 120.500 0.047 0.000 2.075 31 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 31 R C 2.583 178.965 176.300 0.137 0.000 1.126 31 R CA 1.316 57.456 56.100 0.066 0.000 0.963 31 R CB -0.387 29.947 30.300 0.056 0.000 0.858 31 R HN 0.391 nan 8.270 nan 0.000 0.435 32 M N 0.841 120.533 119.600 0.153 0.000 2.080 32 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 32 M C 1.937 178.371 176.300 0.224 0.000 1.068 32 M CA 1.792 57.230 55.300 0.230 0.000 1.109 32 M CB -0.044 32.644 32.600 0.146 0.000 1.342 32 M HN 0.137 nan 8.290 nan 0.000 0.405 33 L N -0.334 120.971 121.223 0.136 0.000 2.056 33 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 33 L C 2.668 179.597 176.870 0.098 0.000 1.078 33 L CA 1.193 56.106 54.840 0.121 0.000 0.749 33 L CB -0.886 41.225 42.059 0.087 0.000 0.901 33 L HN 0.396 nan 8.230 nan 0.000 0.433 34 A N -0.734 122.127 122.820 0.069 0.000 1.935 34 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 34 A C 2.215 179.788 177.584 -0.019 0.000 1.178 34 A CA 0.921 52.973 52.037 0.026 0.000 0.640 34 A CB -0.410 18.597 19.000 0.011 0.000 0.825 34 A HN 0.166 nan 8.150 nan 0.000 0.447 35 V N -2.027 117.865 119.914 -0.037 0.000 2.649 35 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 35 V C 0.348 176.154 176.094 -0.480 0.000 1.054 35 V CA 0.971 63.105 62.300 -0.276 0.000 1.073 35 V CB -0.722 30.904 31.823 -0.329 0.000 0.699 35 V HN 0.593 nan 8.190 nan 0.000 0.463 36 Y N 0.139 120.468 120.300 0.050 0.000 2.584 36 Y HA 0.383 4.933 4.550 -0.000 0.000 0.358 36 Y C -1.866 174.068 175.900 0.057 0.000 1.028 36 Y CA -2.246 55.884 58.100 0.050 0.000 1.148 36 Y CB 0.854 39.349 38.460 0.059 0.000 1.126 36 Y HN 0.121 nan 8.280 nan 0.000 0.658 37 P HA -0.204 nan 4.420 nan 0.000 0.231 37 P C 1.016 178.378 177.300 0.102 0.000 1.158 37 P CA 1.117 64.276 63.100 0.099 0.000 0.763 37 P CB 0.262 31.990 31.700 0.048 0.000 0.805 38 Q N 0.647 120.518 119.800 0.119 0.000 2.297 38 Q HA -0.137 4.203 4.340 -0.000 0.000 0.208 38 Q C 1.605 177.686 176.000 0.134 0.000 0.981 38 Q CA 2.087 57.947 55.803 0.095 0.000 0.876 38 Q CB -1.479 27.316 28.738 0.095 0.000 0.921 38 Q HN 0.251 nan 8.270 nan 0.000 0.446 39 T N -2.096 112.584 114.554 0.211 0.000 3.055 39 T HA 0.076 4.426 4.350 -0.000 0.000 0.265 39 T C 1.453 176.362 174.700 0.347 0.000 1.111 39 T CA 0.656 62.962 62.100 0.343 0.000 1.118 39 T CB 0.037 69.094 68.868 0.315 0.000 0.909 39 T HN 0.303 nan 8.240 nan 0.000 0.501 40 K N 0.727 121.241 120.400 0.190 0.000 2.147 40 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 40 K C 2.554 179.164 176.600 0.017 0.000 1.049 40 K CA 1.423 57.792 56.287 0.137 0.000 0.936 40 K CB -0.537 32.006 32.500 0.072 0.000 0.722 40 K HN 0.328 nan 8.250 nan 0.000 0.446 41 T N 0.019 114.509 114.554 -0.106 0.000 2.778 41 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 41 T C 1.337 175.772 174.700 -0.442 0.000 1.050 41 T CA 1.381 63.305 62.100 -0.294 0.000 1.137 41 T CB -0.209 68.419 68.868 -0.400 0.000 0.860 41 T HN 0.249 nan 8.240 nan 0.000 0.468 42 Y N -0.781 119.355 120.300 -0.274 0.000 2.516 42 Y HA 0.239 4.789 4.550 -0.000 0.000 0.291 42 Y C 0.997 176.306 175.900 -0.985 0.000 1.131 42 Y CA 0.236 57.956 58.100 -0.634 0.000 1.281 42 Y CB 0.041 38.004 38.460 -0.830 0.000 1.013 42 Y HN 0.280 nan 8.280 nan 0.000 0.554 43 F N -1.840 117.928 119.950 -0.303 0.000 2.791 43 F HA 0.193 4.720 4.527 0.000 0.000 0.316 43 F C 1.535 176.890 175.800 -0.741 0.000 1.134 43 F CA -0.484 56.985 58.000 -0.885 0.000 1.222 43 F CB -0.256 37.962 39.000 -1.304 0.000 1.034 43 F HN -0.129 nan 8.300 nan 0.000 0.516 44 S N -0.712 114.876 115.700 -0.187 0.000 2.584 44 S HA -0.183 4.286 4.470 -0.000 0.000 0.240 44 S C 1.516 176.108 174.600 -0.013 0.000 0.975 44 S CA 0.976 59.129 58.200 -0.078 0.000 0.949 44 S CB -1.094 62.078 63.200 -0.047 0.000 0.761 44 S HN 0.616 nan 8.310 nan 0.000 0.536 45 H N -1.849 117.170 119.070 -0.086 0.000 2.539 45 H HA 0.185 4.740 4.556 -0.000 0.000 0.269 45 H C -0.650 174.836 175.328 0.264 0.000 0.980 45 H CA -0.577 55.496 56.048 0.042 0.000 1.152 45 H CB -0.446 29.331 29.762 0.025 0.000 1.407 45 H HN 0.458 nan 8.280 nan 0.000 0.564 46 W N 2.536 123.729 121.300 -0.179 0.000 2.316 46 W HA 0.314 4.974 4.660 0.000 0.000 0.308 46 W C 1.162 177.662 176.519 -0.033 0.000 1.106 46 W CA -1.378 55.908 57.345 -0.099 0.000 1.262 46 W CB 1.546 30.921 29.460 -0.141 0.000 1.233 46 W HN 0.024 nan 8.180 nan 0.000 0.447 47 K N 1.286 121.805 120.400 0.200 0.000 2.211 47 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 47 K C -0.013 176.643 176.600 0.093 0.000 1.050 47 K CA 1.213 57.570 56.287 0.117 0.000 0.945 47 K CB 0.009 32.559 32.500 0.083 0.000 0.732 47 K HN 0.195 nan 8.250 nan 0.000 0.451 48 D N -0.199 120.254 120.400 0.088 0.000 2.462 48 D HA 0.129 4.769 4.640 -0.000 0.000 0.245 48 D C 0.027 176.362 176.300 0.057 0.000 1.122 48 D CA -0.215 53.813 54.000 0.047 0.000 0.864 48 D CB 0.833 41.634 40.800 0.002 0.000 1.098 48 D HN 0.001 nan 8.370 nan 0.000 0.541 49 L N 2.175 123.448 121.223 0.083 0.000 2.611 49 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 49 L C 1.076 177.973 176.870 0.044 0.000 1.137 49 L CA -0.133 54.774 54.840 0.112 0.000 0.901 49 L CB -0.226 41.913 42.059 0.134 0.000 1.098 49 L HN 0.287 nan 8.230 nan 0.000 0.456 50 S N -0.423 115.283 115.700 0.009 0.000 2.576 50 S HA 0.182 4.652 4.470 -0.000 0.000 0.276 50 S C -1.672 172.908 174.600 -0.033 0.000 1.339 50 S CA -1.079 57.116 58.200 -0.009 0.000 1.039 50 S CB 0.843 64.035 63.200 -0.013 0.000 0.902 50 S HN -0.074 nan 8.310 nan 0.000 0.516 51 P HA 0.113 nan 4.420 nan 0.000 0.231 51 P C 1.070 178.336 177.300 -0.057 0.000 1.158 51 P CA 0.925 64.000 63.100 -0.042 0.000 0.763 51 P CB -0.361 31.322 31.700 -0.028 0.000 0.805 52 G N -0.800 107.967 108.800 -0.055 0.000 3.126 52 G HA2 0.031 3.991 3.960 -0.000 0.000 0.224 52 G HA3 0.031 3.991 3.960 -0.000 0.000 0.224 52 G C 0.435 175.291 174.900 -0.073 0.000 1.142 52 G CA 0.109 45.175 45.100 -0.057 0.000 0.759 52 G HN 0.381 nan 8.290 nan 0.000 0.550 53 S N -0.176 115.467 115.700 -0.095 0.000 2.585 53 S HA 0.556 5.025 4.470 -0.000 0.000 0.273 53 S C 1.676 176.176 174.600 -0.167 0.000 1.339 53 S CA 0.309 58.437 58.200 -0.120 0.000 1.028 53 S CB 1.806 64.924 63.200 -0.135 0.000 0.906 53 S HN 0.399 nan 8.310 nan 0.000 0.528 54 A N 2.507 125.234 122.820 -0.155 0.000 1.902 54 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 54 A C -0.401 177.027 177.584 -0.260 0.000 1.181 54 A CA 1.273 53.216 52.037 -0.157 0.000 0.623 54 A CB -2.065 16.874 19.000 -0.101 0.000 0.818 54 A HN 0.745 nan 8.150 nan 0.000 0.443 55 P HA -0.087 nan 4.420 nan 0.000 0.217 55 P C 1.553 178.254 177.300 -0.999 0.000 1.150 55 P CA 1.188 63.822 63.100 -0.776 0.000 0.832 55 P CB -0.064 30.860 31.700 -1.294 0.000 0.787 56 V N -0.282 119.116 119.914 -0.860 0.000 2.379 56 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 56 V C 2.124 178.062 176.094 -0.259 0.000 1.044 56 V CA 1.769 63.703 62.300 -0.609 0.000 1.036 56 V CB -1.246 30.370 31.823 -0.344 0.000 0.664 56 V HN 0.074 nan 8.190 nan 0.000 0.453 57 N N 0.494 119.070 118.700 -0.206 0.000 2.043 57 N HA -0.150 4.589 4.740 -0.000 0.000 0.193 57 N C 1.832 177.296 175.510 -0.077 0.000 1.037 57 N CA 1.251 54.234 53.050 -0.111 0.000 0.851 57 N CB -0.302 38.126 38.487 -0.098 0.000 1.027 57 N HN 0.285 nan 8.380 nan 0.000 0.422 58 K N -0.053 120.291 120.400 -0.092 0.000 2.057 58 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 58 K C 1.993 178.619 176.600 0.043 0.000 1.050 58 K CA 1.006 57.280 56.287 -0.023 0.000 0.935 58 K CB -0.907 31.585 32.500 -0.013 0.000 0.715 58 K HN 0.414 nan 8.250 nan 0.000 0.439 59 H N 0.018 119.064 119.070 -0.040 0.000 2.423 59 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 59 H C 1.850 177.240 175.328 0.102 0.000 1.075 59 H CA 1.793 57.907 56.048 0.109 0.000 1.342 59 H CB -0.265 29.673 29.762 0.293 0.000 1.395 59 H HN 0.276 nan 8.280 nan 0.000 0.530 60 G N 0.382 109.204 108.800 0.038 0.000 2.422 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 60 G C 1.584 176.478 174.900 -0.010 0.000 1.146 60 G CA 0.694 45.800 45.100 0.009 0.000 0.769 60 G HN 0.370 nan 8.290 nan 0.000 0.547 61 K N -0.171 120.223 120.400 -0.010 0.000 2.057 61 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 61 K C 2.758 179.361 176.600 0.005 0.000 1.049 61 K CA 1.612 57.901 56.287 0.004 0.000 0.931 61 K CB -0.372 32.132 32.500 0.008 0.000 0.714 61 K HN 0.215 nan 8.250 nan 0.000 0.440 62 T N 1.945 116.476 114.554 -0.040 0.000 2.746 62 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 62 T C 1.865 176.538 174.700 -0.044 0.000 1.039 62 T CA 0.974 63.045 62.100 -0.048 0.000 1.142 62 T CB -0.082 68.732 68.868 -0.090 0.000 0.866 62 T HN 0.055 nan 8.240 nan 0.000 0.444 63 I N 1.339 121.843 120.570 -0.110 0.000 2.179 63 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 63 I C 2.401 178.590 176.117 0.120 0.000 1.088 63 I CA 1.430 62.739 61.300 0.015 0.000 1.357 63 I CB -1.111 36.916 38.000 0.045 0.000 1.051 63 I HN 0.270 nan 8.210 nan 0.000 0.409 64 M N 0.531 120.210 119.600 0.132 0.000 2.159 64 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 64 M C 2.371 178.829 176.300 0.262 0.000 1.063 64 M CA 1.686 57.128 55.300 0.237 0.000 1.110 64 M CB -1.893 30.794 32.600 0.145 0.000 1.374 64 M HN 0.310 nan 8.290 nan 0.000 0.411 65 G N -0.238 108.656 108.800 0.157 0.000 2.408 65 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 65 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 65 G C 1.597 176.572 174.900 0.125 0.000 1.150 65 G CA 0.915 46.100 45.100 0.142 0.000 0.776 65 G HN 0.541 nan 8.290 nan 0.000 0.542 66 G N 1.027 109.892 108.800 0.109 0.000 2.440 66 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 66 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 66 G C 1.768 176.705 174.900 0.061 0.000 1.154 66 G CA 0.735 45.883 45.100 0.080 0.000 0.767 66 G HN 0.425 nan 8.290 nan 0.000 0.552 67 L N 0.236 121.534 121.223 0.124 0.000 2.156 67 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 67 L C 2.940 179.734 176.870 -0.126 0.000 1.095 67 L CA 0.174 55.051 54.840 0.061 0.000 0.770 67 L CB -0.325 41.902 42.059 0.279 0.000 0.914 67 L HN 0.088 nan 8.230 nan 0.000 0.439 68 V N -0.176 119.802 119.914 0.107 0.000 2.358 68 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 68 V C 2.219 178.285 176.094 -0.047 0.000 1.047 68 V CA 2.016 64.355 62.300 0.066 0.000 1.035 68 V CB -0.459 31.556 31.823 0.320 0.000 0.658 68 V HN 0.446 nan 8.190 nan 0.000 0.452 69 D N 0.604 121.005 120.400 0.001 0.000 2.116 69 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 69 D C 2.156 178.424 176.300 -0.053 0.000 0.998 69 D CA 1.838 55.829 54.000 -0.015 0.000 0.836 69 D CB -0.216 40.587 40.800 0.007 0.000 0.951 69 D HN 0.360 nan 8.370 nan 0.000 0.449 70 A N -0.131 122.647 122.820 -0.069 0.000 1.908 70 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 70 A C 2.599 180.164 177.584 -0.031 0.000 1.181 70 A CA 1.825 53.824 52.037 -0.062 0.000 0.627 70 A CB -0.876 18.058 19.000 -0.110 0.000 0.818 70 A HN 0.230 nan 8.150 nan 0.000 0.445 71 V N -0.284 119.515 119.914 -0.192 0.000 2.343 71 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 71 V C 3.017 178.997 176.094 -0.189 0.000 1.051 71 V CA 1.945 64.038 62.300 -0.345 0.000 1.036 71 V CB -1.162 30.222 31.823 -0.731 0.000 0.654 71 V HN 0.623 nan 8.190 nan 0.000 0.451 72 A N -0.907 121.834 122.820 -0.131 0.000 2.015 72 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 72 A C 2.173 179.726 177.584 -0.052 0.000 1.163 72 A CA 1.850 53.844 52.037 -0.072 0.000 0.646 72 A CB -0.318 18.658 19.000 -0.040 0.000 0.806 72 A HN 0.500 nan 8.150 nan 0.000 0.448 73 S N -0.767 114.904 115.700 -0.048 0.000 2.582 73 S HA 0.238 4.708 4.470 -0.000 0.000 0.234 73 S C 1.170 175.753 174.600 -0.028 0.000 0.961 73 S CA -0.344 57.835 58.200 -0.035 0.000 0.953 73 S CB -0.235 62.944 63.200 -0.035 0.000 0.800 73 S HN 0.557 nan 8.310 nan 0.000 0.471 74 I N 1.663 122.217 120.570 -0.027 0.000 2.423 74 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 74 I C 1.153 177.265 176.117 -0.008 0.000 1.151 74 I CA 1.252 62.554 61.300 0.004 0.000 1.421 74 I CB 0.112 38.094 38.000 -0.030 0.000 1.079 74 I HN 0.139 nan 8.210 nan 0.000 0.431 75 D N 0.385 120.772 120.400 -0.022 0.000 2.269 75 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 75 D C 0.322 176.610 176.300 -0.020 0.000 0.963 75 D CA 1.077 55.065 54.000 -0.020 0.000 0.864 75 D CB -0.041 40.746 40.800 -0.022 0.000 0.936 75 D HN 0.288 nan 8.370 nan 0.000 0.505 76 D N -0.427 119.959 120.400 -0.023 0.000 2.584 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 76 D C 1.044 177.323 176.300 -0.035 0.000 1.302 76 D CA -0.214 53.771 54.000 -0.026 0.000 0.884 76 D CB 0.167 40.955 40.800 -0.020 0.000 1.456 76 D HN -0.103 nan 8.370 nan 0.000 0.528 77 L N 1.490 122.684 121.223 -0.049 0.000 2.046 77 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 77 L C 1.833 178.660 176.870 -0.072 0.000 1.077 77 L CA 0.778 55.572 54.840 -0.076 0.000 0.747 77 L CB -0.208 41.778 42.059 -0.121 0.000 0.896 77 L HN 0.239 nan 8.230 nan 0.000 0.432 78 N N 0.360 119.026 118.700 -0.058 0.000 2.061 78 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 78 N C 1.820 177.315 175.510 -0.026 0.000 1.030 78 N CA 1.771 54.796 53.050 -0.042 0.000 0.856 78 N CB -0.348 38.122 38.487 -0.029 0.000 1.023 78 N HN 0.335 nan 8.380 nan 0.000 0.424 79 A N -0.186 122.621 122.820 -0.021 0.000 1.929 79 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 79 A C 2.306 179.883 177.584 -0.013 0.000 1.176 79 A CA 1.615 53.645 52.037 -0.012 0.000 0.628 79 A CB -1.001 17.993 19.000 -0.010 0.000 0.816 79 A HN 0.361 nan 8.150 nan 0.000 0.444 80 G N -0.614 108.172 108.800 -0.023 0.000 2.421 80 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 80 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 80 G C 1.182 176.068 174.900 -0.023 0.000 1.143 80 G CA 0.700 45.786 45.100 -0.022 0.000 0.784 80 G HN 0.413 nan 8.290 nan 0.000 0.541 81 L N 0.470 121.671 121.223 -0.036 0.000 2.741 81 L HA 0.293 4.633 4.340 -0.000 0.000 0.237 81 L C 2.015 178.880 176.870 -0.009 0.000 1.178 81 L CA -0.439 54.378 54.840 -0.039 0.000 0.973 81 L CB 0.285 42.288 42.059 -0.094 0.000 1.255 81 L HN 0.087 nan 8.230 nan 0.000 0.498 82 L N 1.107 122.334 121.223 0.007 0.000 2.042 82 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 82 L C 2.659 179.564 176.870 0.057 0.000 1.076 82 L CA 2.251 57.110 54.840 0.031 0.000 0.749 82 L CB -0.429 41.647 42.059 0.028 0.000 0.893 82 L HN 0.287 nan 8.230 nan 0.000 0.432 83 A N -1.215 121.638 122.820 0.055 0.000 1.930 83 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 83 A C 2.282 179.930 177.584 0.106 0.000 1.175 83 A CA 1.578 53.660 52.037 0.074 0.000 0.627 83 A CB -0.726 18.310 19.000 0.060 0.000 0.815 83 A HN 0.450 nan 8.150 nan 0.000 0.443 84 L N -0.738 120.549 121.223 0.107 0.000 2.093 84 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 84 L C 2.934 179.950 176.870 0.242 0.000 1.085 84 L CA 1.382 56.334 54.840 0.187 0.000 0.755 84 L CB -0.285 41.844 42.059 0.117 0.000 0.904 84 L HN 0.523 nan 8.230 nan 0.000 0.435 85 S N -0.316 115.457 115.700 0.121 0.000 2.348 85 S HA -0.201 4.268 4.470 -0.000 0.000 0.221 85 S C 1.855 176.539 174.600 0.140 0.000 1.033 85 S CA 1.335 59.617 58.200 0.137 0.000 1.010 85 S CB -0.113 63.141 63.200 0.088 0.000 0.891 85 S HN 0.395 nan 8.310 nan 0.000 0.442 86 E N 0.531 120.817 120.200 0.143 0.000 2.118 86 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 86 E C 2.113 178.813 176.600 0.166 0.000 0.992 86 E CA 1.158 57.686 56.400 0.214 0.000 0.804 86 E CB -0.407 29.428 29.700 0.226 0.000 0.741 86 E HN 0.465 nan 8.360 nan 0.000 0.458 87 L N 0.628 121.930 121.223 0.132 0.000 2.017 87 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 87 L C 2.126 178.977 176.870 -0.031 0.000 1.073 87 L CA 1.965 56.839 54.840 0.058 0.000 0.745 87 L CB -0.414 41.674 42.059 0.048 0.000 0.894 87 L HN 0.053 nan 8.230 nan 0.000 0.432 88 H N -0.806 118.298 119.070 0.057 0.000 2.389 88 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 88 H C 2.142 177.421 175.328 -0.083 0.000 1.081 88 H CA 1.375 57.496 56.048 0.121 0.000 1.345 88 H CB -0.383 29.611 29.762 0.387 0.000 1.393 88 H HN 0.507 nan 8.280 nan 0.000 0.520 89 A N 0.108 122.667 122.820 -0.434 0.000 1.845 89 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 89 A C 1.704 178.726 177.584 -0.937 0.000 1.195 89 A CA 1.762 52.960 52.037 -1.398 0.000 0.616 89 A CB -0.682 17.002 19.000 -2.194 0.000 0.832 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 F N -1.529 118.301 119.950 -0.199 0.000 2.653 90 F HA 0.094 4.621 4.527 -0.000 0.000 0.288 90 F C 2.525 178.276 175.800 -0.083 0.000 1.121 90 F CA 0.957 58.880 58.000 -0.128 0.000 1.384 90 F CB -0.048 38.888 39.000 -0.106 0.000 1.115 90 F HN 0.068 nan 8.300 nan 0.000 0.599 91 T N 0.661 115.255 114.554 0.068 0.000 2.866 91 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 91 T C 1.918 176.602 174.700 -0.027 0.000 1.033 91 T CA 1.020 63.132 62.100 0.020 0.000 1.145 91 T CB -0.242 68.629 68.868 0.006 0.000 0.866 91 T HN 0.086 nan 8.240 nan 0.000 0.434 92 L N -0.033 121.151 121.223 -0.066 0.000 2.354 92 L HA 0.315 4.655 4.340 -0.000 0.000 0.212 92 L C 0.255 177.116 176.870 -0.014 0.000 1.091 92 L CA -0.035 54.760 54.840 -0.075 0.000 0.828 92 L CB -0.329 41.635 42.059 -0.158 0.000 0.973 92 L HN 0.128 nan 8.230 nan 0.000 0.461 93 R N 0.486 120.964 120.500 -0.037 0.000 2.865 93 R HA -0.120 4.220 4.340 -0.000 0.000 0.269 93 R C -1.061 175.311 176.300 0.121 0.000 0.915 93 R CA -0.151 55.943 56.100 -0.010 0.000 0.715 93 R CB -1.846 28.457 30.300 0.005 0.000 1.735 93 R HN 0.026 nan 8.270 nan 0.000 0.506 94 V N 2.316 122.285 119.914 0.092 0.000 2.370 94 V HA 0.083 4.203 4.120 -0.000 0.000 0.279 94 V C 0.690 176.753 176.094 -0.052 0.000 1.029 94 V CA -0.621 61.613 62.300 -0.109 0.000 0.870 94 V CB 1.642 33.258 31.823 -0.344 0.000 0.984 94 V HN 0.379 nan 8.190 nan 0.000 0.451 95 D N 8.542 128.926 120.400 -0.026 0.000 2.502 95 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 95 D C -1.207 174.856 176.300 -0.395 0.000 1.188 95 D CA -1.292 52.656 54.000 -0.087 0.000 0.890 95 D CB 1.613 42.417 40.800 0.006 0.000 1.140 95 D HN 0.304 nan 8.370 nan 0.000 0.505 96 P HA -0.066 nan 4.420 nan 0.000 0.234 96 P C 0.873 177.913 177.300 -0.433 0.000 1.167 96 P CA 0.380 63.049 63.100 -0.718 0.000 0.763 96 P CB 0.119 31.382 31.700 -0.728 0.000 0.835 97 A N 0.582 123.227 122.820 -0.291 0.000 2.070 97 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 97 A C 2.076 179.532 177.584 -0.214 0.000 1.159 97 A CA 1.141 53.068 52.037 -0.183 0.000 0.656 97 A CB -1.071 17.861 19.000 -0.113 0.000 0.800 97 A HN 0.169 nan 8.150 nan 0.000 0.453 98 N N -0.900 117.590 118.700 -0.350 0.000 2.457 98 N HA -0.038 4.701 4.740 -0.000 0.000 0.180 98 N C 0.974 176.325 175.510 -0.265 0.000 1.050 98 N CA 0.730 53.593 53.050 -0.312 0.000 0.906 98 N CB -0.304 37.963 38.487 -0.367 0.000 0.968 98 N HN 0.470 nan 8.380 nan 0.000 0.445 99 F N 2.390 122.259 119.950 -0.135 0.000 2.134 99 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 99 F C 2.407 178.148 175.800 -0.099 0.000 1.097 99 F CA 1.004 58.930 58.000 -0.123 0.000 1.264 99 F CB -0.546 38.364 39.000 -0.149 0.000 1.001 99 F HN 0.132 nan 8.300 nan 0.000 0.479 100 K N 0.569 121.006 120.400 0.062 0.000 2.209 100 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 100 K C 1.935 178.504 176.600 -0.052 0.000 1.048 100 K CA 1.724 58.020 56.287 0.014 0.000 0.940 100 K CB -0.711 31.785 32.500 -0.007 0.000 0.729 100 K HN 0.279 nan 8.250 nan 0.000 0.451 101 I N 1.075 121.559 120.570 -0.142 0.000 2.163 101 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 101 I C 2.438 178.465 176.117 -0.150 0.000 1.081 101 I CA 0.727 61.848 61.300 -0.299 0.000 1.353 101 I CB -0.273 37.464 38.000 -0.439 0.000 1.054 101 I HN 0.135 nan 8.210 nan 0.000 0.407 102 L N 0.461 121.648 121.223 -0.060 0.000 2.046 102 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 102 L C 2.627 179.457 176.870 -0.067 0.000 1.077 102 L CA 1.816 56.652 54.840 -0.007 0.000 0.747 102 L CB -0.685 41.415 42.059 0.069 0.000 0.896 102 L HN 0.097 nan 8.230 nan 0.000 0.432 103 S N -1.074 114.582 115.700 -0.074 0.000 2.368 103 S HA -0.350 4.120 4.470 -0.000 0.000 0.226 103 S C 1.966 176.432 174.600 -0.223 0.000 1.044 103 S CA 1.759 59.814 58.200 -0.241 0.000 1.062 103 S CB -0.764 62.415 63.200 -0.035 0.000 0.931 103 S HN 0.761 nan 8.310 nan 0.000 0.440 104 H N 0.415 119.405 119.070 -0.134 0.000 2.319 104 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 104 H C 2.187 177.482 175.328 -0.055 0.000 1.097 104 H CA 1.838 57.848 56.048 -0.064 0.000 1.285 104 H CB -0.716 29.023 29.762 -0.038 0.000 1.368 104 H HN 0.402 nan 8.280 nan 0.000 0.495 105 C N -0.210 119.045 119.300 -0.076 0.000 2.435 105 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 105 C C 2.902 177.813 174.990 -0.131 0.000 1.321 105 C CA 0.785 59.755 59.018 -0.080 0.000 1.752 105 C CB -1.016 26.752 27.740 0.046 0.000 1.959 105 C HN 0.584 nan 8.230 nan 0.000 0.500 106 I N 0.516 120.981 120.570 -0.175 0.000 2.179 106 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 106 I C 2.455 178.485 176.117 -0.146 0.000 1.088 106 I CA 1.528 62.720 61.300 -0.179 0.000 1.357 106 I CB -0.422 37.376 38.000 -0.337 0.000 1.051 106 I HN 0.308 nan 8.210 nan 0.000 0.409 107 L N -0.085 121.012 121.223 -0.210 0.000 2.012 107 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 107 L C 2.650 179.408 176.870 -0.188 0.000 1.073 107 L CA 1.220 56.047 54.840 -0.021 0.000 0.748 107 L CB -0.651 41.428 42.059 0.034 0.000 0.891 107 L HN 0.104 nan 8.230 nan 0.000 0.431 108 V N -0.326 119.399 119.914 -0.315 0.000 2.255 108 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 108 V C 2.487 178.449 176.094 -0.220 0.000 1.051 108 V CA 2.134 64.242 62.300 -0.321 0.000 1.018 108 V CB -0.571 31.063 31.823 -0.314 0.000 0.641 108 V HN 0.474 nan 8.190 nan 0.000 0.445 109 Q N 0.162 119.880 119.800 -0.136 0.000 2.045 109 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 109 Q C 2.019 178.005 176.000 -0.024 0.000 0.991 109 Q CA 2.077 57.839 55.803 -0.068 0.000 0.851 109 Q CB -0.690 28.030 28.738 -0.030 0.000 0.911 109 Q HN 0.623 nan 8.270 nan 0.000 0.418 110 L N -0.200 121.053 121.223 0.051 0.000 2.042 110 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 110 L C 2.406 179.380 176.870 0.174 0.000 1.076 110 L CA 1.210 56.202 54.840 0.252 0.000 0.749 110 L CB -0.795 41.517 42.059 0.420 0.000 0.893 110 L HN 0.354 nan 8.230 nan 0.000 0.432 111 A N -0.070 122.536 122.820 -0.357 0.000 1.933 111 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 111 A C 2.292 179.725 177.584 -0.252 0.000 1.175 111 A CA 1.905 53.526 52.037 -0.693 0.000 0.628 111 A CB -0.894 17.497 19.000 -1.015 0.000 0.814 111 A HN 0.369 nan 8.150 nan 0.000 0.444 112 V N -2.826 116.980 119.914 -0.181 0.000 2.667 112 V HA -0.081 4.038 4.120 -0.000 0.000 0.252 112 V C 1.744 177.753 176.094 -0.142 0.000 1.065 112 V CA 2.239 64.457 62.300 -0.137 0.000 1.083 112 V CB -0.544 31.210 31.823 -0.116 0.000 0.692 112 V HN 0.522 nan 8.190 nan 0.000 0.468 113 K N -0.594 119.711 120.400 -0.158 0.000 2.287 113 K HA 0.334 4.654 4.320 -0.000 0.000 0.199 113 K C 0.329 176.550 176.600 -0.632 0.000 1.061 113 K CA 0.585 56.627 56.287 -0.409 0.000 0.976 113 K CB 0.255 32.462 32.500 -0.488 0.000 0.898 113 K HN 0.523 nan 8.250 nan 0.000 0.492 114 F N 1.744 121.735 119.950 0.068 0.000 2.627 114 F HA 0.245 4.772 4.527 -0.000 0.000 0.329 114 F C -1.912 174.026 175.800 0.230 0.000 1.378 114 F CA -2.124 55.956 58.000 0.133 0.000 1.134 114 F CB 1.041 40.131 39.000 0.150 0.000 1.229 114 F HN -0.095 nan 8.300 nan 0.000 0.537 115 P HA -0.204 nan 4.420 nan 0.000 0.218 115 P C 1.169 178.645 177.300 0.292 0.000 1.148 115 P CA 1.431 64.656 63.100 0.209 0.000 0.822 115 P CB 0.316 32.058 31.700 0.069 0.000 0.784 116 K N -0.349 120.194 120.400 0.238 0.000 2.283 116 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 116 K C 1.517 178.244 176.600 0.211 0.000 1.048 116 K CA 0.912 57.315 56.287 0.192 0.000 0.948 116 K CB -0.249 32.337 32.500 0.144 0.000 0.742 116 K HN 0.194 nan 8.250 nan 0.000 0.458 117 D N -0.049 120.524 120.400 0.290 0.000 2.323 117 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 117 D C 0.048 176.405 176.300 0.094 0.000 0.973 117 D CA 0.647 54.763 54.000 0.194 0.000 0.874 117 D CB 0.154 41.059 40.800 0.175 0.000 0.930 117 D HN 0.086 nan 8.370 nan 0.000 0.521 118 F N 2.034 122.096 119.950 0.186 0.000 2.669 118 F HA 0.069 4.596 4.527 -0.000 0.000 0.353 118 F C 1.212 177.075 175.800 0.105 0.000 1.192 118 F CA -0.354 57.735 58.000 0.148 0.000 1.317 118 F CB -0.545 38.526 39.000 0.118 0.000 1.652 118 F HN -0.278 nan 8.300 nan 0.000 0.608 119 T N -1.874 112.745 114.554 0.108 0.000 2.860 119 T HA 0.149 4.498 4.350 -0.000 0.000 0.299 119 T C -1.558 173.184 174.700 0.070 0.000 1.045 119 T CA -1.617 60.527 62.100 0.074 0.000 1.071 119 T CB 1.364 70.240 68.868 0.013 0.000 0.985 119 T HN 0.022 nan 8.240 nan 0.000 0.537 120 P HA -0.082 nan 4.420 nan 0.000 0.215 120 P C 1.385 178.674 177.300 -0.019 0.000 1.157 120 P CA 1.195 64.325 63.100 0.050 0.000 0.868 120 P CB 0.064 31.779 31.700 0.024 0.000 0.788 121 E N -0.667 119.503 120.200 -0.050 0.000 2.110 121 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 121 E C 1.949 178.438 176.600 -0.185 0.000 0.988 121 E CA 1.072 57.418 56.400 -0.090 0.000 0.804 121 E CB -0.530 29.129 29.700 -0.068 0.000 0.745 121 E HN 0.045 nan 8.360 nan 0.000 0.458 122 V N 0.669 120.421 119.914 -0.271 0.000 2.295 122 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 122 V C 2.265 177.755 176.094 -1.006 0.000 1.049 122 V CA 2.241 64.155 62.300 -0.643 0.000 1.024 122 V CB -0.823 30.596 31.823 -0.674 0.000 0.648 122 V HN 0.394 nan 8.190 nan 0.000 0.447 123 H N -0.183 118.495 119.070 -0.652 0.000 2.319 123 H HA -0.248 4.308 4.556 -0.000 0.000 0.297 123 H C 2.291 177.538 175.328 -0.135 0.000 1.097 123 H CA 1.952 57.828 56.048 -0.287 0.000 1.285 123 H CB 0.050 29.861 29.762 0.081 0.000 1.368 123 H HN 0.317 nan 8.280 nan 0.000 0.495 124 L N 0.579 121.780 121.223 -0.036 0.000 2.013 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 124 L C 2.340 179.208 176.870 -0.004 0.000 1.073 124 L CA 2.155 56.971 54.840 -0.040 0.000 0.753 124 L CB -0.984 41.033 42.059 -0.070 0.000 0.890 124 L HN 0.193 nan 8.230 nan 0.000 0.432 125 S N -1.220 114.419 115.700 -0.103 0.000 2.368 125 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 125 S C 1.833 176.508 174.600 0.125 0.000 1.030 125 S CA 1.441 59.617 58.200 -0.041 0.000 0.999 125 S CB -0.573 62.556 63.200 -0.118 0.000 0.844 125 S HN 0.543 nan 8.310 nan 0.000 0.459 126 Y N 1.674 122.029 120.300 0.091 0.000 2.181 126 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 126 Y C 2.405 178.510 175.900 0.341 0.000 1.146 126 Y CA 0.374 58.572 58.100 0.164 0.000 1.164 126 Y CB -1.349 37.232 38.460 0.202 0.000 0.982 126 Y HN 0.269 nan 8.280 nan 0.000 0.515 127 D N -0.061 120.650 120.400 0.519 0.000 2.117 127 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 127 D C 1.939 178.404 176.300 0.274 0.000 0.987 127 D CA 1.404 55.669 54.000 0.441 0.000 0.829 127 D CB 0.038 41.051 40.800 0.356 0.000 0.961 127 D HN 0.190 nan 8.370 nan 0.000 0.460 128 K N -0.806 119.707 120.400 0.190 0.000 2.057 128 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 128 K C 1.996 178.655 176.600 0.100 0.000 1.049 128 K CA 0.918 57.273 56.287 0.113 0.000 0.931 128 K CB -0.314 32.231 32.500 0.075 0.000 0.714 128 K HN 0.196 nan 8.250 nan 0.000 0.440 129 F N 1.091 121.011 119.950 -0.050 0.000 2.051 129 F HA -0.201 4.326 4.527 0.000 0.000 0.296 129 F C 1.786 177.446 175.800 -0.233 0.000 1.122 129 F CA 1.433 59.307 58.000 -0.211 0.000 1.201 129 F CB -0.488 38.287 39.000 -0.374 0.000 0.978 129 F HN -0.129 nan 8.300 nan 0.000 0.472 130 F N 0.168 120.086 119.950 -0.052 0.000 2.161 130 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 130 F C 3.032 178.733 175.800 -0.166 0.000 1.089 130 F CA 1.543 59.440 58.000 -0.173 0.000 1.282 130 F CB -1.541 37.492 39.000 0.054 0.000 1.010 130 F HN 0.110 nan 8.300 nan 0.000 0.485 131 S N -0.203 115.541 115.700 0.073 0.000 2.368 131 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 131 S C 2.330 176.882 174.600 -0.080 0.000 1.030 131 S CA 1.134 59.344 58.200 0.016 0.000 0.999 131 S CB -0.518 62.708 63.200 0.044 0.000 0.844 131 S HN 0.293 nan 8.310 nan 0.000 0.459 132 A N 0.804 123.542 122.820 -0.136 0.000 1.898 132 A HA 0.031 4.350 4.320 -0.000 0.000 0.216 132 A C 2.331 179.756 177.584 -0.265 0.000 1.181 132 A CA 1.643 53.575 52.037 -0.175 0.000 0.620 132 A CB -1.039 17.870 19.000 -0.152 0.000 0.819 132 A HN 0.443 nan 8.150 nan 0.000 0.442 133 V N 0.015 119.677 119.914 -0.421 0.000 2.255 133 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 133 V C 3.083 178.963 176.094 -0.357 0.000 1.051 133 V CA 2.146 64.183 62.300 -0.438 0.000 1.018 133 V CB -1.311 30.177 31.823 -0.559 0.000 0.641 133 V HN 0.620 nan 8.190 nan 0.000 0.445 134 A N -0.404 122.248 122.820 -0.280 0.000 1.908 134 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 134 A C 2.366 179.783 177.584 -0.278 0.000 1.181 134 A CA 2.041 53.893 52.037 -0.308 0.000 0.627 134 A CB -0.530 18.428 19.000 -0.071 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.445 135 R N -0.726 119.668 120.500 -0.176 0.000 2.092 135 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 135 R C 2.461 178.674 176.300 -0.145 0.000 1.119 135 R CA 1.136 57.159 56.100 -0.129 0.000 0.970 135 R CB -0.397 29.852 30.300 -0.085 0.000 0.864 135 R HN 0.523 nan 8.270 nan 0.000 0.440 136 A N 0.884 123.595 122.820 -0.181 0.000 1.902 136 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 136 A C 2.068 179.542 177.584 -0.183 0.000 1.181 136 A CA 1.137 53.079 52.037 -0.159 0.000 0.623 136 A CB -0.470 18.427 19.000 -0.171 0.000 0.818 136 A HN 0.205 nan 8.150 nan 0.000 0.443 137 L N -0.969 120.044 121.223 -0.350 0.000 2.275 137 L HA -0.110 4.229 4.340 -0.000 0.000 0.215 137 L C 2.773 179.517 176.870 -0.210 0.000 1.119 137 L CA 0.765 55.332 54.840 -0.456 0.000 0.790 137 L CB -0.332 41.050 42.059 -1.129 0.000 0.919 137 L HN 0.432 nan 8.230 nan 0.000 0.443 138 A N -1.033 121.669 122.820 -0.196 0.000 2.169 138 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 138 A C 2.116 179.774 177.584 0.122 0.000 1.153 138 A CA 0.467 52.455 52.037 -0.082 0.000 0.756 138 A CB -0.158 18.770 19.000 -0.121 0.000 0.813 138 A HN 0.231 nan 8.150 nan 0.000 0.471 139 E N 0.772 121.026 120.200 0.089 0.000 2.058 139 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 139 E C 0.907 177.603 176.600 0.160 0.000 0.997 139 E CA 1.008 57.465 56.400 0.095 0.000 0.801 139 E CB -0.062 29.668 29.700 0.049 0.000 0.746 139 E HN 0.375 nan 8.360 nan 0.000 0.450 140 K N 0.115 120.639 120.400 0.206 0.000 2.437 140 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 140 K C 1.431 178.108 176.600 0.129 0.000 1.024 140 K CA -0.107 56.297 56.287 0.196 0.000 1.148 140 K CB -0.061 32.565 32.500 0.210 0.000 0.860 140 K HN 0.205 nan 8.250 nan 0.000 0.515 141 Y N 1.638 121.931 120.300 -0.013 0.000 2.293 141 Y HA -0.174 4.375 4.550 -0.000 0.000 0.291 141 Y C 1.294 177.215 175.900 0.034 0.000 1.137 141 Y CA 0.978 59.024 58.100 -0.089 0.000 1.202 141 Y CB 0.233 38.662 38.460 -0.051 0.000 0.990 141 Y HN 0.163 nan 8.280 nan 0.000 0.537 142 R N 0.000 120.625 120.500 0.208 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.198 56.100 0.164 0.000 0.921 142 R CB 0.000 30.380 30.300 0.133 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535