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 1sql_1_G DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 175.012 174.900 0.186 0.000 0.946 1 G CA 0.000 45.236 45.100 0.226 0.000 0.502 2 D N 0.502 120.965 120.400 0.106 0.000 2.360 2 D HA 0.495 5.134 4.640 -0.002 0.000 0.242 2 D C 0.254 176.513 176.300 -0.069 0.000 1.184 2 D CA 0.431 54.441 54.000 0.018 0.000 0.930 2 D CB 1.011 41.820 40.800 0.015 0.000 1.161 2 D HN 0.617 nan 8.370 nan 0.000 0.447 3 K N -0.370 119.936 120.400 -0.158 0.000 2.568 3 K HA 0.499 4.818 4.320 -0.002 0.000 0.273 3 K C -1.145 175.341 176.600 -0.189 0.000 0.951 3 K CA -0.852 55.263 56.287 -0.287 0.000 0.854 3 K CB 1.315 33.407 32.500 -0.681 0.000 1.424 3 K HN 0.178 nan 8.250 nan 0.000 0.427 4 L N 2.390 123.516 121.223 -0.162 0.000 2.307 4 L HA 0.453 4.791 4.340 -0.002 0.000 0.282 4 L C -0.520 176.277 176.870 -0.121 0.000 1.051 4 L CA -1.162 53.629 54.840 -0.083 0.000 0.804 4 L CB 0.921 42.963 42.059 -0.028 0.000 1.197 4 L HN 0.474 nan 8.230 nan 0.000 0.431 5 I N 4.713 125.223 120.570 -0.100 0.000 2.406 5 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 5 I C -0.555 175.508 176.117 -0.089 0.000 0.999 5 I CA -0.581 60.653 61.300 -0.110 0.000 1.124 5 I CB 1.753 39.680 38.000 -0.121 0.000 1.289 5 I HN 0.373 nan 8.210 nan 0.000 0.441 6 L N 6.304 127.498 121.223 -0.048 0.000 2.353 6 L HA 0.436 4.775 4.340 -0.002 0.000 0.270 6 L C -0.057 176.803 176.870 -0.016 0.000 1.003 6 L CA -0.226 54.606 54.840 -0.013 0.000 0.862 6 L CB 1.282 43.391 42.059 0.083 0.000 1.221 6 L HN 0.498 nan 8.230 nan 0.000 0.430 7 K N 2.009 122.381 120.400 -0.048 0.000 2.182 7 K HA 0.691 5.010 4.320 -0.002 0.000 0.262 7 K C 0.859 177.425 176.600 -0.056 0.000 0.957 7 K CA -0.060 56.197 56.287 -0.050 0.000 0.842 7 K CB 1.552 34.015 32.500 -0.061 0.000 1.099 7 K HN 0.612 nan 8.250 nan 0.000 0.438 8 G N 3.899 112.661 108.800 -0.063 0.000 2.323 8 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.292 8 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.292 8 G C -0.186 174.651 174.900 -0.103 0.000 1.040 8 G CA 0.256 45.306 45.100 -0.084 0.000 0.942 8 G HN 0.492 nan 8.290 nan 0.000 0.506 9 L N -0.216 120.945 121.223 -0.104 0.000 2.433 9 L HA 0.280 4.619 4.340 -0.002 0.000 0.275 9 L C 0.949 177.570 176.870 -0.415 0.000 1.128 9 L CA 0.120 54.813 54.840 -0.246 0.000 0.875 9 L CB 0.793 42.752 42.059 -0.166 0.000 1.171 9 L HN 0.236 nan 8.230 nan 0.000 0.463 10 K N 4.327 124.439 120.400 -0.480 0.000 2.263 10 K HA 0.540 4.859 4.320 -0.002 0.000 0.272 10 K C -1.456 174.895 176.600 -0.415 0.000 1.033 10 K CA -0.415 55.685 56.287 -0.312 0.000 0.884 10 K CB 0.693 33.114 32.500 -0.131 0.000 1.107 10 K HN 0.231 nan 8.250 nan 0.000 0.460 11 F N 2.898 122.929 119.950 0.136 0.000 2.588 11 F HA 0.275 4.805 4.527 0.005 0.000 0.310 11 F C -0.733 175.195 175.800 0.212 0.000 1.082 11 F CA -1.006 57.078 58.000 0.140 0.000 0.929 11 F CB 1.072 40.105 39.000 0.055 0.000 1.254 11 F HN 0.382 nan 8.300 nan 0.000 0.455 12 Y N 1.277 121.750 120.300 0.289 0.000 2.327 12 Y HA 0.674 5.221 4.550 -0.004 0.000 0.336 12 Y C 0.147 176.073 175.900 0.044 0.000 1.035 12 Y CA -0.233 57.956 58.100 0.149 0.000 1.165 12 Y CB 0.933 39.417 38.460 0.039 0.000 1.181 12 Y HN 0.685 nan 8.280 nan 0.000 0.494 13 G N 3.325 111.970 108.800 -0.258 0.000 2.949 13 G HA2 0.434 4.393 3.960 -0.002 0.000 0.285 13 G HA3 0.434 4.393 3.960 -0.002 0.000 0.285 13 G C -1.609 172.857 174.900 -0.722 0.000 1.395 13 G CA -0.801 44.054 45.100 -0.408 0.000 0.901 13 G HN 0.452 nan 8.290 nan 0.000 0.519 14 F N 0.870 120.540 119.950 -0.468 0.000 2.841 14 F HA 0.350 4.878 4.527 0.001 0.000 0.358 14 F C 0.430 176.076 175.800 -0.256 0.000 1.261 14 F CA -0.685 57.170 58.000 -0.242 0.000 1.233 14 F CB 0.280 39.200 39.000 -0.133 0.000 1.008 14 F HN 0.156 nan 8.300 nan 0.000 0.507 15 H N 0.402 119.618 119.070 0.243 0.000 2.481 15 H HA 0.806 5.360 4.556 -0.003 0.000 0.339 15 H C 0.579 176.054 175.328 0.245 0.000 1.131 15 H CA -0.496 55.677 56.048 0.209 0.000 1.301 15 H CB 1.621 31.441 29.762 0.096 0.000 1.476 15 H HN 0.409 nan 8.280 nan 0.000 0.529 16 G N -0.889 108.072 108.800 0.269 0.000 2.358 16 G HA2 0.325 4.284 3.960 -0.002 0.000 0.301 16 G HA3 0.325 4.284 3.960 -0.002 0.000 0.301 16 G C 0.016 174.987 174.900 0.118 0.000 1.539 16 G CA -0.117 45.083 45.100 0.168 0.000 0.893 16 G HN 0.627 nan 8.290 nan 0.000 0.636 17 A N 0.186 123.057 122.820 0.085 0.000 2.021 17 A HA 0.418 4.737 4.320 -0.002 0.000 0.216 17 A C 1.136 178.752 177.584 0.053 0.000 1.163 17 A CA 0.788 52.863 52.037 0.064 0.000 0.676 17 A CB -0.119 18.911 19.000 0.050 0.000 0.818 17 A HN 0.632 nan 8.150 nan 0.000 0.453 18 I N 0.556 121.157 120.570 0.051 0.000 2.416 18 I HA 0.209 4.378 4.170 -0.002 0.000 0.288 18 I C 1.750 177.898 176.117 0.052 0.000 1.051 18 I CA 0.076 61.402 61.300 0.043 0.000 1.375 18 I CB 0.160 38.181 38.000 0.035 0.000 1.407 18 I HN 0.249 nan 8.210 nan 0.000 0.516 19 A N 6.014 128.861 122.820 0.046 0.000 1.915 19 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 19 A C 1.967 179.586 177.584 0.059 0.000 1.198 19 A CA 1.927 53.993 52.037 0.049 0.000 0.647 19 A CB -0.503 18.519 19.000 0.037 0.000 0.825 19 A HN 0.754 nan 8.150 nan 0.000 0.456 20 E N -0.180 120.052 120.200 0.054 0.000 2.160 20 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 20 E C 1.902 178.552 176.600 0.083 0.000 0.991 20 E CA 1.393 57.831 56.400 0.062 0.000 0.810 20 E CB -0.219 29.510 29.700 0.048 0.000 0.742 20 E HN 0.788 nan 8.360 nan 0.000 0.466 21 E N -0.071 120.175 120.200 0.077 0.000 2.150 21 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 21 E C 1.896 178.582 176.600 0.143 0.000 0.985 21 E CA 0.558 57.007 56.400 0.082 0.000 0.814 21 E CB -0.015 29.723 29.700 0.064 0.000 0.752 21 E HN 0.072 nan 8.360 nan 0.000 0.466 22 R N 0.015 120.605 120.500 0.152 0.000 2.276 22 R HA -0.032 4.307 4.340 -0.002 0.000 0.203 22 R C 1.794 178.231 176.300 0.229 0.000 1.017 22 R CA 1.456 57.670 56.100 0.190 0.000 1.010 22 R CB 0.260 30.631 30.300 0.117 0.000 0.900 22 R HN 0.183 nan 8.270 nan 0.000 0.469 23 T N -3.646 111.038 114.554 0.215 0.000 2.975 23 T HA 0.102 4.451 4.350 -0.002 0.000 0.257 23 T C 1.203 176.092 174.700 0.314 0.000 1.003 23 T CA -0.261 61.946 62.100 0.178 0.000 0.932 23 T CB 0.309 69.224 68.868 0.080 0.000 1.087 23 T HN 0.052 nan 8.240 nan 0.000 0.512 24 L N 1.593 123.020 121.223 0.340 0.000 2.388 24 L HA 0.658 4.997 4.340 -0.002 0.000 0.209 24 L C 1.092 178.150 176.870 0.313 0.000 1.061 24 L CA 1.615 56.635 54.840 0.301 0.000 0.834 24 L CB -0.256 41.898 42.059 0.157 0.000 1.029 24 L HN 0.628 nan 8.230 nan 0.000 0.473 25 G N 0.211 109.069 108.800 0.098 0.000 2.828 25 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.463 25 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.463 25 G C -0.851 173.718 174.900 -0.552 0.000 1.394 25 G CA 0.063 44.824 45.100 -0.564 0.000 0.862 25 G HN 0.809 nan 8.290 nan 0.000 0.540 26 Q N -2.298 116.806 119.800 -1.160 0.000 2.973 26 Q HA 0.606 4.945 4.340 -0.002 0.000 0.313 26 Q C -0.873 174.560 176.000 -0.945 0.000 0.860 26 Q CA -1.269 54.020 55.803 -0.856 0.000 0.780 26 Q CB 0.397 28.830 28.738 -0.508 0.000 1.485 26 Q HN 0.751 nan 8.270 nan 0.000 0.453 27 M N 0.962 120.259 119.600 -0.504 0.000 2.274 27 M HA 0.536 5.015 4.480 -0.002 0.000 0.344 27 M C -1.077 174.981 176.300 -0.404 0.000 1.161 27 M CA 0.046 55.206 55.300 -0.232 0.000 1.126 27 M CB -0.004 32.562 32.600 -0.056 0.000 1.522 27 M HN 0.590 nan 8.290 nan 0.000 0.461 28 F N 1.561 121.482 119.950 -0.049 0.000 2.577 28 F HA 0.632 5.158 4.527 -0.001 0.000 0.318 28 F C -0.631 175.159 175.800 -0.016 0.000 1.065 28 F CA -0.877 57.119 58.000 -0.007 0.000 0.929 28 F CB 1.395 40.432 39.000 0.062 0.000 1.237 28 F HN 0.237 nan 8.300 nan 0.000 0.468 29 L N 2.269 123.560 121.223 0.113 0.000 2.341 29 L HA 0.785 5.124 4.340 -0.002 0.000 0.278 29 L C -0.964 175.916 176.870 0.016 0.000 1.005 29 L CA -0.615 54.217 54.840 -0.013 0.000 0.818 29 L CB 2.005 43.968 42.059 -0.160 0.000 1.259 29 L HN 0.325 nan 8.230 nan 0.000 0.418 30 V N 2.127 122.048 119.914 0.012 0.000 2.577 30 V HA 0.533 4.652 4.120 -0.002 0.000 0.303 30 V C -1.149 174.955 176.094 0.016 0.000 1.042 30 V CA -0.810 61.520 62.300 0.049 0.000 0.872 30 V CB 2.010 33.926 31.823 0.155 0.000 0.998 30 V HN 0.579 nan 8.190 nan 0.000 0.423 31 D N 4.462 124.868 120.400 0.010 0.000 2.375 31 D HA 0.690 5.329 4.640 -0.002 0.000 0.247 31 D C -0.698 175.628 176.300 0.044 0.000 1.061 31 D CA -0.091 53.915 54.000 0.009 0.000 0.834 31 D CB 2.768 43.560 40.800 -0.012 0.000 1.247 31 D HN 0.362 nan 8.370 nan 0.000 0.489 32 I N 1.526 122.121 120.570 0.041 0.000 2.499 32 I HA 0.185 4.354 4.170 -0.002 0.000 0.288 32 I C -0.989 175.131 176.117 0.006 0.000 1.048 32 I CA -0.781 60.554 61.300 0.059 0.000 1.062 32 I CB 2.093 40.142 38.000 0.082 0.000 1.238 32 I HN 0.010 nan 8.210 nan 0.000 0.426 33 D N 5.812 126.211 120.400 -0.001 0.000 2.425 33 D HA 0.562 5.201 4.640 -0.002 0.000 0.240 33 D C -0.463 175.740 176.300 -0.161 0.000 1.080 33 D CA -0.107 53.774 54.000 -0.199 0.000 0.836 33 D CB 2.057 42.637 40.800 -0.367 0.000 1.125 33 D HN 0.536 nan 8.370 nan 0.000 0.525 34 A N 3.135 125.851 122.820 -0.173 0.000 2.258 34 A HA 0.369 4.688 4.320 -0.002 0.000 0.316 34 A C -0.547 176.998 177.584 -0.066 0.000 1.279 34 A CA -0.822 51.217 52.037 0.003 0.000 0.876 34 A CB 0.651 19.668 19.000 0.029 0.000 1.170 34 A HN 0.490 nan 8.150 nan 0.000 0.520 35 W N 3.264 124.624 121.300 0.100 0.000 2.356 35 W HA 0.460 5.120 4.660 -0.000 0.000 0.311 35 W C -0.566 175.992 176.519 0.065 0.000 1.328 35 W CA 0.177 57.577 57.345 0.091 0.000 1.251 35 W CB 1.321 30.858 29.460 0.130 0.000 1.280 35 W HN 0.647 nan 8.180 nan 0.000 0.524 36 V N 0.520 120.539 119.914 0.176 0.000 3.023 36 V HA 0.251 4.370 4.120 -0.002 0.000 0.294 36 V C -0.331 175.811 176.094 0.080 0.000 1.324 36 V CA -1.152 61.218 62.300 0.116 0.000 0.979 36 V CB 1.127 32.988 31.823 0.063 0.000 1.093 36 V HN 0.368 nan 8.190 nan 0.000 0.434 37 S N 1.843 117.585 115.700 0.069 0.000 2.505 37 S HA 0.549 5.018 4.470 -0.002 0.000 0.276 37 S C 0.536 175.152 174.600 0.028 0.000 1.274 37 S CA -0.411 57.819 58.200 0.050 0.000 1.053 37 S CB 0.165 63.391 63.200 0.043 0.000 0.919 37 S HN 0.701 nan 8.310 nan 0.000 0.490 38 L N 4.835 126.070 121.223 0.020 0.000 2.693 38 L HA 0.276 4.615 4.340 -0.002 0.000 0.235 38 L C 2.205 179.079 176.870 0.007 0.000 1.127 38 L CA -0.054 54.791 54.840 0.008 0.000 0.914 38 L CB -0.157 41.903 42.059 0.001 0.000 1.193 38 L HN 0.619 nan 8.230 nan 0.000 0.502 39 K N 1.419 121.826 120.400 0.012 0.000 2.057 39 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 39 K C 2.136 178.739 176.600 0.006 0.000 1.049 39 K CA 1.501 57.794 56.287 0.010 0.000 0.931 39 K CB 0.145 32.653 32.500 0.013 0.000 0.714 39 K HN 0.123 nan 8.250 nan 0.000 0.440 40 K N 0.150 120.554 120.400 0.006 0.000 2.009 40 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 40 K C 1.966 178.566 176.600 -0.000 0.000 1.049 40 K CA 1.557 57.846 56.287 0.003 0.000 0.929 40 K CB -0.251 32.251 32.500 0.003 0.000 0.714 40 K HN 0.203 nan 8.250 nan 0.000 0.440 41 A N 0.613 123.431 122.820 -0.003 0.000 1.933 41 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 41 A C 2.350 179.930 177.584 -0.006 0.000 1.175 41 A CA 1.831 53.864 52.037 -0.008 0.000 0.628 41 A CB -1.157 17.834 19.000 -0.015 0.000 0.814 41 A HN 0.588 nan 8.150 nan 0.000 0.444 42 G N -0.931 107.867 108.800 -0.002 0.000 2.470 42 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.220 42 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.220 42 G C 1.340 176.239 174.900 -0.000 0.000 1.121 42 G CA 0.941 46.041 45.100 -0.001 0.000 0.766 42 G HN 0.666 nan 8.290 nan 0.000 0.553 43 E N -0.198 120.002 120.200 -0.000 0.000 2.415 43 E HA 0.017 4.366 4.350 -0.002 0.000 0.197 43 E C 2.476 179.075 176.600 -0.001 0.000 1.007 43 E CA 0.645 57.045 56.400 0.000 0.000 0.890 43 E CB 0.378 30.078 29.700 0.002 0.000 0.891 43 E HN 0.546 nan 8.360 nan 0.000 0.496 44 S N -0.178 115.520 115.700 -0.002 0.000 2.497 44 S HA -0.004 4.465 4.470 -0.002 0.000 0.221 44 S C 0.745 175.342 174.600 -0.006 0.000 1.037 44 S CA 0.484 58.682 58.200 -0.003 0.000 0.920 44 S CB 0.424 63.622 63.200 -0.004 0.000 0.800 44 S HN 0.113 nan 8.310 nan 0.000 0.505 45 D N 1.073 121.469 120.400 -0.007 0.000 2.945 45 D HA -0.174 4.465 4.640 -0.002 0.000 0.225 45 D C -0.605 175.687 176.300 -0.014 0.000 1.158 45 D CA 0.778 54.772 54.000 -0.010 0.000 0.805 45 D CB -1.865 38.931 40.800 -0.007 0.000 1.098 45 D HN 0.552 nan 8.370 nan 0.000 0.426 46 N N 0.627 119.318 118.700 -0.015 0.000 2.444 46 N HA 0.145 4.884 4.740 -0.002 0.000 0.262 46 N C 1.038 176.532 175.510 -0.025 0.000 0.974 46 N CA -0.737 52.303 53.050 -0.017 0.000 0.933 46 N CB 0.894 39.374 38.487 -0.011 0.000 1.137 46 N HN 0.102 nan 8.380 nan 0.000 0.498 47 L N 3.339 124.540 121.223 -0.035 0.000 2.189 47 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 47 L C 0.989 177.834 176.870 -0.041 0.000 1.097 47 L CA 1.928 56.736 54.840 -0.053 0.000 0.764 47 L CB -0.441 41.578 42.059 -0.066 0.000 0.900 47 L HN 0.693 nan 8.230 nan 0.000 0.436 48 E N -0.562 119.624 120.200 -0.022 0.000 2.338 48 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 48 E C 1.091 177.689 176.600 -0.005 0.000 1.007 48 E CA 0.848 57.243 56.400 -0.008 0.000 0.849 48 E CB 0.071 29.771 29.700 -0.000 0.000 0.774 48 E HN 0.488 nan 8.360 nan 0.000 0.506 49 D N -0.169 120.224 120.400 -0.011 0.000 2.349 49 D HA 0.004 4.643 4.640 -0.002 0.000 0.224 49 D C 0.606 176.899 176.300 -0.012 0.000 1.029 49 D CA 0.606 54.602 54.000 -0.007 0.000 0.879 49 D CB 0.501 41.297 40.800 -0.007 0.000 0.906 49 D HN 0.019 nan 8.370 nan 0.000 0.528 50 T N -0.904 113.635 114.554 -0.026 0.000 2.669 50 T HA 0.539 4.888 4.350 -0.002 0.000 0.283 50 T C -1.644 173.019 174.700 -0.061 0.000 1.019 50 T CA -0.756 61.321 62.100 -0.040 0.000 1.039 50 T CB 1.231 70.067 68.868 -0.054 0.000 1.374 50 T HN -0.142 nan 8.240 nan 0.000 0.523 51 I N 1.684 122.191 120.570 -0.105 0.000 2.406 51 I HA 0.627 4.796 4.170 -0.002 0.000 0.290 51 I C -0.061 175.910 176.117 -0.244 0.000 0.999 51 I CA -0.216 60.971 61.300 -0.189 0.000 1.124 51 I CB 1.583 39.408 38.000 -0.292 0.000 1.289 51 I HN 0.481 nan 8.210 nan 0.000 0.441 52 S N 6.011 121.561 115.700 -0.249 0.000 2.515 52 S HA 0.048 4.517 4.470 -0.002 0.000 0.285 52 S C 0.972 175.417 174.600 -0.257 0.000 1.265 52 S CA 0.262 58.276 58.200 -0.309 0.000 1.079 52 S CB -0.043 63.026 63.200 -0.218 0.000 0.877 52 S HN 0.621 nan 8.310 nan 0.000 0.493 53 Y N 3.217 123.468 120.300 -0.082 0.000 2.574 53 Y HA 0.097 4.649 4.550 0.003 0.000 0.294 53 Y C 1.867 177.786 175.900 0.031 0.000 1.142 53 Y CA 0.516 58.585 58.100 -0.051 0.000 1.314 53 Y CB -0.438 37.997 38.460 -0.041 0.000 0.991 53 Y HN 0.459 nan 8.280 nan 0.000 0.555 54 V N 1.299 121.315 119.914 0.170 0.000 2.488 54 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 54 V C 1.639 177.881 176.094 0.247 0.000 1.046 54 V CA 2.209 64.653 62.300 0.241 0.000 1.053 54 V CB -0.272 31.615 31.823 0.106 0.000 0.679 54 V HN 0.412 nan 8.190 nan 0.000 0.458 55 D N 0.096 120.573 120.400 0.128 0.000 2.183 55 D HA -0.077 4.562 4.640 -0.002 0.000 0.203 55 D C 2.028 178.470 176.300 0.236 0.000 0.969 55 D CA 1.570 55.685 54.000 0.193 0.000 0.842 55 D CB -0.059 40.869 40.800 0.212 0.000 0.957 55 D HN 0.492 nan 8.370 nan 0.000 0.484 56 I N 0.207 120.837 120.570 0.100 0.000 2.353 56 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 56 I C 2.273 178.519 176.117 0.215 0.000 1.119 56 I CA 0.507 61.888 61.300 0.134 0.000 1.417 56 I CB -0.225 37.785 38.000 0.017 0.000 1.078 56 I HN -0.124 nan 8.210 nan 0.000 0.421 57 F N 1.369 121.404 119.950 0.140 0.000 2.075 57 F HA -0.272 4.252 4.527 -0.004 0.000 0.297 57 F C 2.827 178.733 175.800 0.177 0.000 1.113 57 F CA 1.924 60.036 58.000 0.186 0.000 1.218 57 F CB -0.453 38.660 39.000 0.187 0.000 0.984 57 F HN -0.036 nan 8.300 nan 0.000 0.472 58 S N 0.569 116.388 115.700 0.199 0.000 2.370 58 S HA -0.238 4.231 4.470 -0.002 0.000 0.226 58 S C 2.249 176.808 174.600 -0.069 0.000 1.033 58 S CA 1.544 59.778 58.200 0.056 0.000 1.011 58 S CB -0.830 62.478 63.200 0.179 0.000 0.852 58 S HN 0.578 nan 8.310 nan 0.000 0.457 59 L N 0.785 122.023 121.223 0.025 0.000 2.046 59 L HA -0.048 4.290 4.340 -0.002 0.000 0.208 59 L C 2.587 179.392 176.870 -0.108 0.000 1.077 59 L CA 1.621 56.463 54.840 0.003 0.000 0.747 59 L CB -0.784 41.354 42.059 0.130 0.000 0.896 59 L HN 0.447 nan 8.230 nan 0.000 0.432 60 A N 0.027 122.765 122.820 -0.136 0.000 1.902 60 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 60 A C 2.393 179.641 177.584 -0.560 0.000 1.181 60 A CA 1.956 53.868 52.037 -0.209 0.000 0.623 60 A CB -0.581 18.392 19.000 -0.045 0.000 0.818 60 A HN 0.499 nan 8.150 nan 0.000 0.443 61 K N -0.117 119.763 120.400 -0.867 0.000 2.009 61 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 61 K C 1.936 178.135 176.600 -0.668 0.000 1.049 61 K CA 1.877 57.372 56.287 -1.320 0.000 0.929 61 K CB -0.285 31.668 32.500 -0.911 0.000 0.714 61 K HN 0.603 nan 8.250 nan 0.000 0.440 62 E N 0.327 120.304 120.200 -0.371 0.000 2.097 62 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 62 E C 2.085 178.570 176.600 -0.191 0.000 1.000 62 E CA 1.472 57.745 56.400 -0.211 0.000 0.804 62 E CB -0.074 29.550 29.700 -0.127 0.000 0.740 62 E HN 0.330 nan 8.360 nan 0.000 0.454 63 I N 0.553 120.997 120.570 -0.209 0.000 2.133 63 I HA -0.205 3.964 4.170 -0.002 0.000 0.238 63 I C 2.491 178.510 176.117 -0.164 0.000 1.074 63 I CA 1.010 62.213 61.300 -0.162 0.000 1.342 63 I CB -1.172 36.736 38.000 -0.152 0.000 1.053 63 I HN 0.023 nan 8.210 nan 0.000 0.404 64 V N 1.118 120.872 119.914 -0.266 0.000 2.392 64 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 64 V C 1.986 178.022 176.094 -0.098 0.000 1.059 64 V CA 1.640 63.813 62.300 -0.212 0.000 1.051 64 V CB -0.860 30.780 31.823 -0.306 0.000 0.658 64 V HN 0.475 nan 8.190 nan 0.000 0.455 65 E N 0.312 120.409 120.200 -0.171 0.000 2.479 65 E HA 0.192 4.541 4.350 -0.002 0.000 0.193 65 E C 1.378 177.980 176.600 0.004 0.000 1.049 65 E CA 0.277 56.647 56.400 -0.049 0.000 0.870 65 E CB 0.119 29.788 29.700 -0.051 0.000 0.944 65 E HN 0.647 nan 8.360 nan 0.000 0.492 66 G N 1.114 109.912 108.800 -0.005 0.000 2.486 66 G HA2 0.042 4.001 3.960 -0.002 0.000 0.272 66 G HA3 0.042 4.001 3.960 -0.002 0.000 0.272 66 G C 0.055 174.986 174.900 0.053 0.000 1.426 66 G CA -0.626 44.482 45.100 0.013 0.000 1.058 66 G HN 0.057 nan 8.290 nan 0.000 0.531 67 S N 1.930 117.654 115.700 0.040 0.000 2.558 67 S HA 0.190 4.659 4.470 -0.002 0.000 0.293 67 S C -2.006 172.663 174.600 0.115 0.000 1.292 67 S CA -0.420 57.803 58.200 0.039 0.000 1.063 67 S CB 0.801 64.012 63.200 0.020 0.000 0.831 67 S HN 0.445 nan 8.310 nan 0.000 0.499 68 P HA 0.208 nan 4.420 nan 0.000 0.271 68 P C -0.459 176.969 177.300 0.214 0.000 1.220 68 P CA -0.262 62.925 63.100 0.147 0.000 0.768 68 P CB 0.543 32.293 31.700 0.083 0.000 0.848 69 R N 2.826 123.553 120.500 0.378 0.000 2.856 69 R HA 0.346 4.684 4.340 -0.002 0.000 0.258 69 R C 1.272 177.675 176.300 0.172 0.000 1.066 69 R CA -0.948 55.250 56.100 0.163 0.000 1.045 69 R CB 0.311 30.622 30.300 0.020 0.000 1.178 69 R HN 0.352 nan 8.270 nan 0.000 0.499 70 N N 0.230 118.988 118.700 0.097 0.000 2.251 70 N HA 0.064 4.803 4.740 -0.002 0.000 0.181 70 N C 0.288 175.857 175.510 0.098 0.000 1.019 70 N CA 0.903 54.012 53.050 0.097 0.000 0.862 70 N CB 0.183 38.708 38.487 0.063 0.000 0.992 70 N HN 0.308 nan 8.380 nan 0.000 0.429 71 L N 0.639 121.897 121.223 0.058 0.000 2.334 71 L HA 0.385 4.724 4.340 -0.002 0.000 0.273 71 L C 1.436 178.318 176.870 0.019 0.000 1.013 71 L CA -0.595 54.275 54.840 0.050 0.000 0.816 71 L CB 2.043 44.122 42.059 0.032 0.000 1.278 71 L HN -0.162 nan 8.230 nan 0.000 0.431 72 L N 0.357 121.615 121.223 0.058 0.000 2.131 72 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 72 L C 1.982 178.854 176.870 0.004 0.000 1.092 72 L CA 1.137 56.006 54.840 0.048 0.000 0.759 72 L CB -0.274 41.852 42.059 0.111 0.000 0.903 72 L HN 0.753 nan 8.230 nan 0.000 0.435 73 E N -0.058 120.151 120.200 0.015 0.000 2.085 73 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 73 E C 2.174 178.762 176.600 -0.019 0.000 0.994 73 E CA 1.932 58.337 56.400 0.008 0.000 0.801 73 E CB -0.312 29.397 29.700 0.016 0.000 0.743 73 E HN 0.356 nan 8.360 nan 0.000 0.453 74 T N 0.043 114.575 114.554 -0.036 0.000 2.737 74 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 74 T C 2.014 176.653 174.700 -0.100 0.000 1.038 74 T CA 1.295 63.361 62.100 -0.058 0.000 1.144 74 T CB -0.310 68.524 68.868 -0.056 0.000 0.866 74 T HN -0.029 nan 8.240 nan 0.000 0.434 75 V N 1.840 121.653 119.914 -0.169 0.000 2.295 75 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 75 V C 2.934 178.947 176.094 -0.134 0.000 1.049 75 V CA 1.663 63.817 62.300 -0.244 0.000 1.024 75 V CB -1.301 30.242 31.823 -0.467 0.000 0.648 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 A N -0.110 122.665 122.820 -0.076 0.000 1.908 76 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 76 A C 2.192 179.767 177.584 -0.015 0.000 1.181 76 A CA 2.179 54.203 52.037 -0.022 0.000 0.627 76 A CB -0.558 18.451 19.000 0.016 0.000 0.818 76 A HN 0.547 nan 8.150 nan 0.000 0.445 77 E N -0.580 119.607 120.200 -0.023 0.000 2.077 77 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 77 E C 1.756 178.338 176.600 -0.029 0.000 0.989 77 E CA 0.953 57.342 56.400 -0.020 0.000 0.800 77 E CB -0.279 29.408 29.700 -0.022 0.000 0.746 77 E HN 0.384 nan 8.360 nan 0.000 0.452 78 L N 0.422 121.616 121.223 -0.049 0.000 2.017 78 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 78 L C 2.171 179.015 176.870 -0.042 0.000 1.073 78 L CA 1.382 56.189 54.840 -0.055 0.000 0.745 78 L CB -0.702 41.308 42.059 -0.082 0.000 0.894 78 L HN 0.295 nan 8.230 nan 0.000 0.432 79 I N -0.709 119.837 120.570 -0.041 0.000 2.208 79 I HA -0.305 3.863 4.170 -0.002 0.000 0.245 79 I C 2.586 178.715 176.117 0.022 0.000 1.097 79 I CA 1.566 62.858 61.300 -0.013 0.000 1.363 79 I CB -1.518 36.479 38.000 -0.005 0.000 1.051 79 I HN 0.247 nan 8.210 nan 0.000 0.413 80 A N 1.284 124.116 122.820 0.021 0.000 1.841 80 A HA -0.201 4.118 4.320 -0.002 0.000 0.214 80 A C 2.570 180.165 177.584 0.019 0.000 1.195 80 A CA 2.516 54.573 52.037 0.034 0.000 0.611 80 A CB -0.966 18.047 19.000 0.022 0.000 0.835 80 A HN 0.544 nan 8.150 nan 0.000 0.443 81 S N -0.375 115.322 115.700 -0.006 0.000 2.382 81 S HA -0.168 4.301 4.470 -0.002 0.000 0.228 81 S C 1.877 176.465 174.600 -0.021 0.000 1.027 81 S CA 1.663 59.852 58.200 -0.019 0.000 0.991 81 S CB -0.294 62.888 63.200 -0.031 0.000 0.823 81 S HN 0.366 nan 8.310 nan 0.000 0.469 82 K N 1.310 121.697 120.400 -0.022 0.000 2.057 82 K HA 0.061 4.380 4.320 -0.002 0.000 0.207 82 K C 2.366 178.954 176.600 -0.021 0.000 1.049 82 K CA 1.868 58.132 56.287 -0.038 0.000 0.931 82 K CB -1.163 31.314 32.500 -0.038 0.000 0.714 82 K HN 0.482 nan 8.250 nan 0.000 0.440 83 T N 1.041 115.630 114.554 0.059 0.000 2.708 83 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 83 T C 1.716 176.526 174.700 0.184 0.000 1.037 83 T CA 1.255 63.468 62.100 0.190 0.000 1.146 83 T CB -0.199 68.801 68.868 0.221 0.000 0.865 83 T HN 0.073 nan 8.240 nan 0.000 0.435 84 L N 0.488 121.773 121.223 0.104 0.000 2.046 84 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 84 L C 2.681 179.569 176.870 0.030 0.000 1.077 84 L CA 1.426 56.320 54.840 0.091 0.000 0.747 84 L CB -0.506 41.579 42.059 0.043 0.000 0.896 84 L HN 0.297 nan 8.230 nan 0.000 0.432 85 E N 0.013 120.190 120.200 -0.038 0.000 2.072 85 E HA -0.248 4.101 4.350 -0.002 0.000 0.191 85 E C 2.157 178.653 176.600 -0.172 0.000 0.985 85 E CA 1.110 57.450 56.400 -0.100 0.000 0.801 85 E CB 0.032 29.672 29.700 -0.100 0.000 0.750 85 E HN 0.288 nan 8.360 nan 0.000 0.452 86 K N 0.006 120.235 120.400 -0.285 0.000 2.155 86 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 86 K C -0.328 175.845 176.600 -0.712 0.000 1.052 86 K CA 0.671 56.604 56.287 -0.590 0.000 0.948 86 K CB 0.222 32.174 32.500 -0.913 0.000 0.728 86 K HN -0.048 nan 8.250 nan 0.000 0.448 87 F N 0.408 120.386 119.950 0.047 0.000 2.359 87 F HA 0.237 4.763 4.527 -0.001 0.000 0.370 87 F C 0.792 176.670 175.800 0.129 0.000 1.077 87 F CA -0.817 57.229 58.000 0.076 0.000 1.136 87 F CB 0.656 39.696 39.000 0.066 0.000 1.387 87 F HN 0.075 nan 8.300 nan 0.000 0.468 88 H N 1.193 120.340 119.070 0.129 0.000 2.457 88 H HA -0.180 4.375 4.556 -0.002 0.000 0.297 88 H C 1.225 176.612 175.328 0.098 0.000 1.092 88 H CA 1.282 57.381 56.048 0.085 0.000 1.309 88 H CB 0.657 30.448 29.762 0.048 0.000 1.382 88 H HN 0.567 nan 8.280 nan 0.000 0.535 89 Q N 0.447 120.351 119.800 0.174 0.000 2.369 89 Q HA 0.087 4.426 4.340 -0.002 0.000 0.206 89 Q C 0.492 176.556 176.000 0.107 0.000 0.963 89 Q CA 0.458 56.304 55.803 0.071 0.000 0.894 89 Q CB 0.009 28.787 28.738 0.065 0.000 0.965 89 Q HN 0.458 nan 8.270 nan 0.000 0.475 90 I N 1.843 122.516 120.570 0.172 0.000 2.471 90 I HA -0.017 4.152 4.170 -0.002 0.000 0.286 90 I C 0.683 176.900 176.117 0.166 0.000 1.079 90 I CA 0.096 61.501 61.300 0.176 0.000 1.398 90 I CB 0.770 38.895 38.000 0.209 0.000 1.403 90 I HN 0.226 nan 8.210 nan 0.000 0.530 91 N N 4.158 122.963 118.700 0.176 0.000 2.290 91 N HA 0.184 4.923 4.740 -0.002 0.000 0.179 91 N C 0.191 175.759 175.510 0.096 0.000 1.016 91 N CA 0.217 53.346 53.050 0.132 0.000 0.871 91 N CB 0.271 38.842 38.487 0.138 0.000 0.987 91 N HN 0.712 nan 8.380 nan 0.000 0.431 92 A N 0.077 123.010 122.820 0.188 0.000 2.610 92 A HA 0.632 4.951 4.320 -0.002 0.000 0.291 92 A C -1.864 175.940 177.584 0.366 0.000 1.086 92 A CA -0.482 51.595 52.037 0.066 0.000 0.677 92 A CB 1.652 20.542 19.000 -0.185 0.000 1.278 92 A HN -0.092 nan 8.150 nan 0.000 0.414 93 V N 0.729 120.773 119.914 0.217 0.000 2.808 93 V HA 0.780 4.899 4.120 -0.002 0.000 0.308 93 V C -0.762 175.597 176.094 0.443 0.000 1.099 93 V CA -0.603 61.938 62.300 0.400 0.000 0.920 93 V CB 1.825 33.777 31.823 0.214 0.000 1.014 93 V HN 1.073 nan 8.190 nan 0.000 0.425 94 R N 4.668 125.549 120.500 0.634 0.000 2.387 94 R HA 0.807 5.145 4.340 -0.002 0.000 0.314 94 R C -1.875 174.595 176.300 0.284 0.000 0.958 94 R CA -0.400 56.030 56.100 0.550 0.000 0.846 94 R CB 1.883 32.587 30.300 0.674 0.000 1.147 94 R HN 0.604 nan 8.270 nan 0.000 0.447 95 V N 5.126 125.166 119.914 0.211 0.000 2.487 95 V HA 0.379 4.498 4.120 -0.002 0.000 0.298 95 V C -0.575 175.587 176.094 0.114 0.000 1.028 95 V CA -0.834 61.547 62.300 0.135 0.000 0.860 95 V CB 1.786 33.669 31.823 0.101 0.000 0.991 95 V HN 0.729 nan 8.190 nan 0.000 0.427 96 K N 4.884 125.336 120.400 0.085 0.000 2.425 96 K HA 0.611 4.930 4.320 -0.002 0.000 0.259 96 K C -1.370 175.252 176.600 0.036 0.000 0.978 96 K CA -0.748 55.577 56.287 0.063 0.000 0.883 96 K CB 2.255 34.779 32.500 0.040 0.000 1.110 96 K HN 0.412 nan 8.250 nan 0.000 0.436 97 L N 1.839 123.095 121.223 0.055 0.000 2.313 97 L HA 0.477 4.816 4.340 -0.002 0.000 0.283 97 L C -1.012 175.905 176.870 0.080 0.000 1.013 97 L CA 0.118 55.002 54.840 0.074 0.000 0.816 97 L CB 1.788 43.899 42.059 0.087 0.000 1.236 97 L HN 0.534 nan 8.230 nan 0.000 0.419 98 S N 3.335 119.068 115.700 0.056 0.000 2.618 98 S HA 0.613 5.082 4.470 -0.002 0.000 0.277 98 S C -1.215 173.394 174.600 0.015 0.000 1.138 98 S CA -1.009 57.215 58.200 0.040 0.000 0.844 98 S CB 1.936 65.037 63.200 -0.164 0.000 1.127 98 S HN 0.453 nan 8.310 nan 0.000 0.474 99 K N 2.297 122.697 120.400 0.001 0.000 2.425 99 K HA 0.340 4.659 4.320 -0.002 0.000 0.259 99 K C -1.982 174.598 176.600 -0.033 0.000 0.978 99 K CA -2.239 53.956 56.287 -0.154 0.000 0.883 99 K CB 1.578 33.955 32.500 -0.206 0.000 1.110 99 K HN 0.286 nan 8.250 nan 0.000 0.436 100 P HA -0.110 nan 4.420 nan 0.000 0.222 100 P C -0.529 176.764 177.300 -0.013 0.000 1.153 100 P CA 0.824 63.943 63.100 0.032 0.000 0.798 100 P CB 0.374 32.077 31.700 0.005 0.000 0.796 101 N N 0.463 119.114 118.700 -0.080 0.000 2.626 101 N HA 0.212 4.951 4.740 -0.002 0.000 0.249 101 N C -0.882 174.570 175.510 -0.096 0.000 1.021 101 N CA -0.409 52.595 53.050 -0.076 0.000 0.886 101 N CB 2.209 40.648 38.487 -0.081 0.000 1.149 101 N HN -0.154 nan 8.380 nan 0.000 0.517 102 V N 1.331 121.208 119.914 -0.062 0.000 2.432 102 V HA 0.343 4.462 4.120 -0.002 0.000 0.271 102 V C 0.938 177.008 176.094 -0.041 0.000 1.046 102 V CA -1.002 61.264 62.300 -0.055 0.000 0.945 102 V CB 0.816 32.621 31.823 -0.031 0.000 0.992 102 V HN 0.632 nan 8.190 nan 0.000 0.471 103 A N 5.718 128.513 122.820 -0.042 0.000 2.540 103 A HA 0.446 4.765 4.320 -0.002 0.000 0.239 103 A C 1.039 178.616 177.584 -0.013 0.000 1.061 103 A CA -0.069 51.953 52.037 -0.024 0.000 0.758 103 A CB -0.152 18.837 19.000 -0.018 0.000 0.991 103 A HN 1.091 nan 8.150 nan 0.000 0.502 104 L N 0.702 121.920 121.223 -0.009 0.000 5.060 104 L HA -0.178 4.161 4.340 -0.002 0.000 0.408 104 L C 0.298 177.164 176.870 -0.007 0.000 0.917 104 L CA 0.706 55.544 54.840 -0.005 0.000 1.627 104 L CB -2.162 39.896 42.059 -0.001 0.000 1.732 104 L HN 0.700 nan 8.230 nan 0.000 0.611 105 I N 1.391 121.955 120.570 -0.011 0.000 2.406 105 I HA 0.025 4.194 4.170 -0.002 0.000 0.293 105 I C 1.727 177.837 176.117 -0.012 0.000 1.101 105 I CA 0.236 61.528 61.300 -0.012 0.000 1.334 105 I CB 1.128 39.118 38.000 -0.016 0.000 1.421 105 I HN 0.103 nan 8.210 nan 0.000 0.513 106 K N 3.469 123.864 120.400 -0.010 0.000 2.097 106 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 106 K C 1.063 177.657 176.600 -0.010 0.000 1.050 106 K CA 0.649 56.931 56.287 -0.008 0.000 0.938 106 K CB -0.051 32.445 32.500 -0.006 0.000 0.718 106 K HN 0.728 nan 8.250 nan 0.000 0.442 107 S N -0.897 114.796 115.700 -0.012 0.000 2.694 107 S HA 0.313 4.782 4.470 -0.002 0.000 0.278 107 S C 0.180 174.771 174.600 -0.016 0.000 1.152 107 S CA -0.963 57.229 58.200 -0.014 0.000 1.010 107 S CB 1.133 64.324 63.200 -0.015 0.000 1.104 107 S HN 0.018 nan 8.310 nan 0.000 0.547 108 T N 1.727 116.271 114.554 -0.017 0.000 2.869 108 T HA 0.599 4.948 4.350 -0.002 0.000 0.295 108 T C 0.146 174.830 174.700 -0.028 0.000 0.987 108 T CA -0.317 61.772 62.100 -0.019 0.000 1.109 108 T CB -0.357 68.502 68.868 -0.015 0.000 0.932 108 T HN 0.673 nan 8.240 nan 0.000 0.518 109 I N -1.017 119.535 120.570 -0.030 0.000 3.263 109 I HA 0.576 4.745 4.170 -0.002 0.000 0.314 109 I C -0.477 175.615 176.117 -0.041 0.000 1.269 109 I CA -1.025 60.244 61.300 -0.051 0.000 0.942 109 I CB 1.988 39.952 38.000 -0.061 0.000 1.305 109 I HN 0.253 nan 8.210 nan 0.000 0.474 110 D N -0.013 120.336 120.400 -0.086 0.000 2.320 110 D HA 0.181 4.820 4.640 -0.002 0.000 0.228 110 D C -0.698 175.657 176.300 0.092 0.000 0.978 110 D CA 2.210 56.198 54.000 -0.020 0.000 0.905 110 D CB 0.227 40.965 40.800 -0.103 0.000 1.051 110 D HN 0.647 nan 8.370 nan 0.000 0.471 111 Y N -2.176 118.112 120.300 -0.019 0.000 2.765 111 Y HA 0.466 5.009 4.550 -0.011 0.000 0.350 111 Y C -2.148 173.742 175.900 -0.016 0.000 1.196 111 Y CA -1.315 56.770 58.100 -0.025 0.000 1.119 111 Y CB 0.493 38.941 38.460 -0.021 0.000 1.368 111 Y HN -0.260 nan 8.280 nan 0.000 0.463 112 L N 1.940 123.268 121.223 0.176 0.000 2.362 112 L HA 0.998 5.337 4.340 -0.002 0.000 0.271 112 L C 0.149 177.154 176.870 0.226 0.000 1.002 112 L CA -0.552 54.355 54.840 0.111 0.000 0.818 112 L CB 1.957 44.040 42.059 0.040 0.000 1.298 112 L HN 1.165 nan 8.230 nan 0.000 0.420 113 G N 1.099 110.024 108.800 0.209 0.000 2.494 113 G HA2 0.570 4.529 3.960 -0.002 0.000 0.308 113 G HA3 0.570 4.529 3.960 -0.002 0.000 0.308 113 G C -1.511 173.473 174.900 0.139 0.000 1.263 113 G CA -0.141 45.069 45.100 0.183 0.000 0.840 113 G HN 0.551 nan 8.290 nan 0.000 0.479 114 V N -2.403 117.583 119.914 0.120 0.000 2.960 114 V HA 0.894 5.013 4.120 -0.002 0.000 0.315 114 V C -1.551 174.605 176.094 0.103 0.000 1.087 114 V CA -0.845 61.514 62.300 0.098 0.000 0.982 114 V CB 2.224 34.093 31.823 0.077 0.000 1.039 114 V HN 0.780 nan 8.190 nan 0.000 0.437 115 D N 2.348 122.808 120.400 0.100 0.000 2.323 115 D HA 0.445 5.083 4.640 -0.002 0.000 0.242 115 D C -0.715 175.657 176.300 0.120 0.000 1.347 115 D CA -0.247 53.820 54.000 0.112 0.000 0.988 115 D CB 1.227 42.094 40.800 0.112 0.000 1.314 115 D HN 0.986 nan 8.370 nan 0.000 0.564 116 I N -0.401 120.249 120.570 0.135 0.000 2.648 116 I HA 0.756 4.925 4.170 -0.002 0.000 0.304 116 I C -1.417 174.847 176.117 0.245 0.000 1.009 116 I CA -1.030 60.361 61.300 0.151 0.000 1.114 116 I CB 2.130 40.188 38.000 0.096 0.000 1.293 116 I HN 0.119 nan 8.210 nan 0.000 0.449 117 F N 5.200 125.178 119.950 0.047 0.000 2.493 117 F HA 0.649 5.175 4.527 -0.002 0.000 0.329 117 F C -0.907 174.902 175.800 0.014 0.000 1.126 117 F CA -0.677 57.347 58.000 0.039 0.000 0.937 117 F CB 1.267 40.261 39.000 -0.009 0.000 1.146 117 F HN 0.461 nan 8.300 nan 0.000 0.442 118 R N 5.226 125.373 120.500 -0.588 0.000 2.532 118 R HA 0.354 4.693 4.340 -0.002 0.000 0.297 118 R C -1.047 174.869 176.300 -0.641 0.000 0.984 118 R CA -0.782 55.022 56.100 -0.493 0.000 0.884 118 R CB 2.223 32.410 30.300 -0.188 0.000 1.182 118 R HN 0.767 nan 8.270 nan 0.000 0.442 119 Q N 1.161 120.645 119.800 -0.527 0.000 2.226 119 Q HA 0.373 4.712 4.340 -0.002 0.000 0.256 119 Q C -0.147 175.756 176.000 -0.163 0.000 0.962 119 Q CA -0.911 54.677 55.803 -0.358 0.000 0.887 119 Q CB 2.470 31.030 28.738 -0.295 0.000 1.282 119 Q HN 0.255 nan 8.270 nan 0.000 0.449 120 R N 2.085 122.537 120.500 -0.081 0.000 2.488 120 R HA -0.067 4.272 4.340 -0.002 0.000 0.317 120 R C -0.555 175.729 176.300 -0.027 0.000 0.941 120 R CA 0.502 56.590 56.100 -0.020 0.000 1.076 120 R CB 0.061 30.384 30.300 0.039 0.000 0.917 120 R HN 0.494 nan 8.270 nan 0.000 0.407 121 N N 0.000 118.682 118.700 -0.030 0.000 1.763 121 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 121 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 121 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667