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 1kh0_1_A DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTKEKALS EVLAYADTLK KDNGEWTIDK DATA SEQUENCE RVTNGVIILN IKFAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.004 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.701 29.700 0.002 0.000 0.812 3 E N 1.703 121.906 120.200 0.005 0.000 2.257 3 E HA 0.433 4.782 4.350 -0.001 0.000 0.278 3 E C -0.460 176.146 176.600 0.009 0.000 1.049 3 E CA -0.053 56.351 56.400 0.008 0.000 0.876 3 E CB 0.960 30.664 29.700 0.007 0.000 1.035 3 E HN 0.211 nan 8.360 nan 0.000 0.419 4 V N 1.031 120.953 119.914 0.013 0.000 3.102 4 V HA 0.676 4.796 4.120 -0.001 0.000 0.312 4 V C -0.294 175.816 176.094 0.026 0.000 1.135 4 V CA -0.914 61.395 62.300 0.016 0.000 1.022 4 V CB 2.176 34.007 31.823 0.012 0.000 1.056 4 V HN 0.552 nan 8.190 nan 0.000 0.436 5 T N 3.132 117.701 114.554 0.026 0.000 2.779 5 T HA 0.715 5.065 4.350 -0.001 0.000 0.280 5 T C -0.396 174.333 174.700 0.049 0.000 0.987 5 T CA -0.035 62.088 62.100 0.037 0.000 0.966 5 T CB 0.785 69.664 68.868 0.019 0.000 0.933 5 T HN 0.615 nan 8.240 nan 0.000 0.442 6 I N 3.091 123.716 120.570 0.092 0.000 2.406 6 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 6 I C -0.083 176.120 176.117 0.144 0.000 0.999 6 I CA -0.936 60.428 61.300 0.107 0.000 1.124 6 I CB 1.916 39.988 38.000 0.120 0.000 1.289 6 I HN 0.312 nan 8.210 nan 0.000 0.441 7 K N 5.328 125.780 120.400 0.088 0.000 2.265 7 K HA 0.703 5.022 4.320 -0.001 0.000 0.267 7 K C -0.830 175.821 176.600 0.086 0.000 0.994 7 K CA -0.299 56.030 56.287 0.070 0.000 0.860 7 K CB 1.499 34.015 32.500 0.027 0.000 1.099 7 K HN 0.687 nan 8.250 nan 0.000 0.448 8 A N 4.666 127.566 122.820 0.133 0.000 2.258 8 A HA 0.422 4.741 4.320 -0.001 0.000 0.316 8 A C -1.006 176.623 177.584 0.075 0.000 1.279 8 A CA -0.884 51.227 52.037 0.122 0.000 0.876 8 A CB 0.396 19.547 19.000 0.252 0.000 1.170 8 A HN 0.784 nan 8.150 nan 0.000 0.520 9 N N 2.716 121.429 118.700 0.022 0.000 2.426 9 N HA 0.334 5.073 4.740 -0.001 0.000 0.257 9 N C -1.049 174.438 175.510 -0.038 0.000 1.002 9 N CA -0.027 53.022 53.050 -0.002 0.000 0.942 9 N CB 1.477 39.954 38.487 -0.016 0.000 1.112 9 N HN 0.578 nan 8.380 nan 0.000 0.499 10 L N 3.818 125.008 121.223 -0.056 0.000 2.259 10 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 10 L C 0.162 176.778 176.870 -0.424 0.000 1.051 10 L CA -0.393 54.331 54.840 -0.193 0.000 0.824 10 L CB 0.453 42.421 42.059 -0.153 0.000 1.206 10 L HN 0.307 nan 8.230 nan 0.000 0.429 11 I N 3.581 123.955 120.570 -0.328 0.000 2.328 11 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 11 I C -0.354 175.642 176.117 -0.202 0.000 1.012 11 I CA -0.281 60.884 61.300 -0.225 0.000 1.195 11 I CB 0.585 38.537 38.000 -0.080 0.000 1.350 11 I HN 0.297 nan 8.210 nan 0.000 0.464 12 F N 3.449 123.512 119.950 0.189 0.000 2.377 12 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 12 F C 1.414 177.287 175.800 0.122 0.000 1.094 12 F CA -0.608 57.492 58.000 0.167 0.000 1.093 12 F CB 1.216 40.248 39.000 0.055 0.000 1.214 12 F HN 0.477 nan 8.300 nan 0.000 0.518 13 A N 1.445 124.457 122.820 0.319 0.000 2.172 13 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 13 A C 1.764 179.433 177.584 0.142 0.000 1.154 13 A CA 1.373 53.524 52.037 0.189 0.000 0.701 13 A CB -0.940 18.160 19.000 0.166 0.000 0.789 13 A HN 0.753 nan 8.150 nan 0.000 0.465 14 N N -1.079 117.714 118.700 0.154 0.000 2.398 14 N HA 0.188 4.928 4.740 -0.001 0.000 0.188 14 N C 1.038 176.606 175.510 0.097 0.000 1.122 14 N CA 1.244 54.352 53.050 0.097 0.000 0.866 14 N CB -0.153 38.370 38.487 0.060 0.000 0.970 14 N HN 0.675 nan 8.380 nan 0.000 0.462 15 G N -0.256 108.621 108.800 0.127 0.000 2.213 15 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.236 15 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.236 15 G C 0.053 175.027 174.900 0.123 0.000 0.991 15 G CA 0.317 45.480 45.100 0.104 0.000 0.629 15 G HN 0.820 nan 8.290 nan 0.000 0.517 16 S N 0.202 116.008 115.700 0.177 0.000 2.632 16 S HA 0.773 5.243 4.470 -0.001 0.000 0.271 16 S C 0.022 174.788 174.600 0.277 0.000 1.260 16 S CA 0.736 59.056 58.200 0.200 0.000 1.010 16 S CB 2.020 65.331 63.200 0.184 0.000 0.965 16 S HN 1.700 nan 8.310 nan 0.000 0.534 17 T N -0.919 113.757 114.554 0.204 0.000 2.933 17 T HA 0.676 5.025 4.350 -0.001 0.000 0.305 17 T C -1.083 173.708 174.700 0.151 0.000 1.092 17 T CA -0.924 61.254 62.100 0.130 0.000 1.008 17 T CB 1.536 70.433 68.868 0.048 0.000 1.102 17 T HN 0.973 nan 8.240 nan 0.000 0.469 18 Q N 0.449 120.332 119.800 0.138 0.000 2.456 18 Q HA 0.779 5.119 4.340 -0.001 0.000 0.283 18 Q C -1.184 174.869 176.000 0.087 0.000 1.084 18 Q CA -1.076 54.813 55.803 0.143 0.000 0.801 18 Q CB 2.252 31.131 28.738 0.235 0.000 1.434 18 Q HN 0.842 nan 8.270 nan 0.000 0.419 19 T N -1.554 113.038 114.554 0.064 0.000 2.893 19 T HA 0.909 5.259 4.350 -0.001 0.000 0.291 19 T C -0.775 173.931 174.700 0.010 0.000 1.028 19 T CA -0.456 61.667 62.100 0.039 0.000 0.995 19 T CB 1.766 70.642 68.868 0.013 0.000 1.051 19 T HN 0.920 nan 8.240 nan 0.000 0.470 20 A N 1.462 124.275 122.820 -0.011 0.000 2.498 20 A HA 0.825 5.144 4.320 -0.001 0.000 0.298 20 A C -0.879 176.530 177.584 -0.292 0.000 1.075 20 A CA -0.879 51.044 52.037 -0.189 0.000 0.714 20 A CB 1.811 20.719 19.000 -0.153 0.000 1.299 20 A HN 1.027 nan 8.150 nan 0.000 0.407 21 E N 0.799 120.671 120.200 -0.546 0.000 2.248 21 E HA 0.709 5.058 4.350 -0.001 0.000 0.267 21 E C -1.939 174.252 176.600 -0.682 0.000 0.877 21 E CA -0.407 55.758 56.400 -0.391 0.000 0.759 21 E CB 1.228 30.811 29.700 -0.194 0.000 1.182 21 E HN 0.457 nan 8.360 nan 0.000 0.418 22 F N 2.032 121.958 119.950 -0.041 0.000 2.565 22 F HA 0.521 5.047 4.527 -0.001 0.000 0.313 22 F C -0.193 175.587 175.800 -0.032 0.000 1.091 22 F CA -0.886 57.087 58.000 -0.045 0.000 0.915 22 F CB 2.095 41.064 39.000 -0.051 0.000 1.208 22 F HN 0.178 nan 8.300 nan 0.000 0.453 23 K N 1.540 122.022 120.400 0.137 0.000 2.443 23 K HA 0.842 5.161 4.320 -0.001 0.000 0.252 23 K C -0.433 176.205 176.600 0.064 0.000 0.933 23 K CA -0.957 55.375 56.287 0.075 0.000 0.792 23 K CB 2.700 35.219 32.500 0.031 0.000 1.185 23 K HN 0.911 nan 8.250 nan 0.000 0.425 24 G N 0.235 109.062 108.800 0.045 0.000 2.341 24 G HA2 0.156 4.115 3.960 -0.001 0.000 0.299 24 G HA3 0.156 4.115 3.960 -0.001 0.000 0.299 24 G C -1.072 173.839 174.900 0.018 0.000 1.274 24 G CA -0.772 44.346 45.100 0.029 0.000 0.853 24 G HN 0.471 nan 8.290 nan 0.000 0.493 25 T N -0.722 113.838 114.554 0.010 0.000 2.901 25 T HA 0.282 4.632 4.350 -0.001 0.000 0.301 25 T C 1.382 176.082 174.700 0.000 0.000 1.012 25 T CA 0.587 62.690 62.100 0.005 0.000 1.135 25 T CB 1.783 70.652 68.868 0.003 0.000 0.936 25 T HN 0.813 nan 8.240 nan 0.000 0.539 26 K N 2.137 122.536 120.400 -0.000 0.000 2.032 26 K HA -0.291 4.029 4.320 -0.001 0.000 0.218 26 K C 2.108 178.700 176.600 -0.012 0.000 1.054 26 K CA 2.383 58.667 56.287 -0.005 0.000 0.941 26 K CB -0.211 32.287 32.500 -0.003 0.000 0.720 26 K HN 0.853 nan 8.250 nan 0.000 0.449 27 E N 0.065 120.260 120.200 -0.010 0.000 2.038 27 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 27 E C 2.177 178.766 176.600 -0.017 0.000 1.000 27 E CA 1.656 58.049 56.400 -0.012 0.000 0.803 27 E CB -0.025 29.671 29.700 -0.006 0.000 0.750 27 E HN 0.268 nan 8.360 nan 0.000 0.448 28 K N 0.315 120.706 120.400 -0.015 0.000 2.025 28 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 28 K C 2.098 178.675 176.600 -0.038 0.000 1.049 28 K CA 1.135 57.410 56.287 -0.019 0.000 0.933 28 K CB -0.116 32.378 32.500 -0.010 0.000 0.714 28 K HN 0.089 nan 8.250 nan 0.000 0.438 29 A N 1.298 124.095 122.820 -0.037 0.000 1.883 29 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 29 A C 2.137 179.650 177.584 -0.118 0.000 1.186 29 A CA 1.436 53.433 52.037 -0.066 0.000 0.624 29 A CB -0.711 18.274 19.000 -0.025 0.000 0.822 29 A HN 0.340 nan 8.150 nan 0.000 0.444 30 L N -0.816 120.356 121.223 -0.085 0.000 2.017 30 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 30 L C 2.976 179.782 176.870 -0.106 0.000 1.073 30 L CA 1.612 56.393 54.840 -0.099 0.000 0.745 30 L CB -0.402 41.620 42.059 -0.061 0.000 0.894 30 L HN 0.521 nan 8.230 nan 0.000 0.432 31 S N -0.356 115.302 115.700 -0.070 0.000 2.370 31 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 31 S C 1.810 176.370 174.600 -0.067 0.000 1.033 31 S CA 1.658 59.829 58.200 -0.049 0.000 1.011 31 S CB -0.124 63.062 63.200 -0.024 0.000 0.852 31 S HN 0.435 nan 8.310 nan 0.000 0.457 32 E N -0.074 120.068 120.200 -0.097 0.000 2.072 32 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 32 E C 2.128 178.616 176.600 -0.186 0.000 0.985 32 E CA 1.346 57.677 56.400 -0.114 0.000 0.801 32 E CB -0.145 29.480 29.700 -0.126 0.000 0.750 32 E HN 0.378 nan 8.360 nan 0.000 0.452 33 V N 1.000 120.723 119.914 -0.318 0.000 2.358 33 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 33 V C 2.135 178.099 176.094 -0.216 0.000 1.047 33 V CA 1.182 63.236 62.300 -0.411 0.000 1.035 33 V CB -0.284 31.233 31.823 -0.511 0.000 0.658 33 V HN 0.198 nan 8.190 nan 0.000 0.452 34 L N 0.452 121.554 121.223 -0.201 0.000 2.083 34 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 34 L C 2.582 179.420 176.870 -0.054 0.000 1.083 34 L CA 2.159 56.871 54.840 -0.213 0.000 0.752 34 L CB -1.147 40.843 42.059 -0.114 0.000 0.899 34 L HN 0.290 nan 8.230 nan 0.000 0.433 35 A N -1.668 121.156 122.820 0.006 0.000 1.933 35 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 35 A C 2.289 179.932 177.584 0.099 0.000 1.175 35 A CA 1.616 53.695 52.037 0.070 0.000 0.628 35 A CB -0.923 18.111 19.000 0.056 0.000 0.814 35 A HN 0.500 nan 8.150 nan 0.000 0.444 36 Y N 0.616 120.890 120.300 -0.043 0.000 2.200 36 Y HA 0.021 4.570 4.550 -0.001 0.000 0.290 36 Y C 2.563 178.492 175.900 0.048 0.000 1.137 36 Y CA 0.896 58.994 58.100 -0.002 0.000 1.163 36 Y CB -0.640 37.795 38.460 -0.041 0.000 0.988 36 Y HN 0.287 nan 8.280 nan 0.000 0.518 37 A N 0.212 122.931 122.820 -0.169 0.000 1.940 37 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 37 A C 1.932 179.579 177.584 0.106 0.000 1.176 37 A CA 2.045 53.961 52.037 -0.203 0.000 0.631 37 A CB -0.863 17.732 19.000 -0.674 0.000 0.814 37 A HN 0.526 nan 8.150 nan 0.000 0.446 38 D N -0.445 120.085 120.400 0.216 0.000 2.178 38 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 38 D C 2.286 178.691 176.300 0.176 0.000 0.980 38 D CA 1.985 56.199 54.000 0.357 0.000 0.842 38 D CB -0.550 40.419 40.800 0.280 0.000 0.948 38 D HN 0.645 nan 8.370 nan 0.000 0.472 39 T N -1.503 113.076 114.554 0.042 0.000 3.007 39 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 39 T C 2.062 176.737 174.700 -0.041 0.000 1.107 39 T CA 0.496 62.594 62.100 -0.003 0.000 1.118 39 T CB -0.335 68.521 68.868 -0.021 0.000 0.889 39 T HN 0.142 nan 8.240 nan 0.000 0.506 40 L N -0.381 120.802 121.223 -0.066 0.000 2.492 40 L HA 0.224 4.564 4.340 -0.001 0.000 0.223 40 L C 2.730 179.594 176.870 -0.011 0.000 1.132 40 L CA 0.448 55.212 54.840 -0.126 0.000 0.850 40 L CB -0.261 41.618 42.059 -0.300 0.000 0.966 40 L HN 0.209 nan 8.230 nan 0.000 0.454 41 K N 0.916 121.436 120.400 0.200 0.000 2.103 41 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 41 K C 2.609 179.270 176.600 0.101 0.000 1.048 41 K CA 1.955 58.385 56.287 0.238 0.000 0.930 41 K CB -0.241 32.395 32.500 0.227 0.000 0.716 41 K HN 0.285 nan 8.250 nan 0.000 0.444 42 K N 1.490 121.919 120.400 0.049 0.000 2.032 42 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 42 K C 1.583 178.181 176.600 -0.004 0.000 1.048 42 K CA 2.424 58.722 56.287 0.019 0.000 0.927 42 K CB -0.843 31.661 32.500 0.006 0.000 0.712 42 K HN 0.293 nan 8.250 nan 0.000 0.441 43 D N -1.024 119.353 120.400 -0.040 0.000 2.354 43 D HA 0.079 4.719 4.640 -0.001 0.000 0.209 43 D C 0.786 177.034 176.300 -0.085 0.000 1.015 43 D CA 0.752 54.708 54.000 -0.074 0.000 0.867 43 D CB 0.354 41.083 40.800 -0.119 0.000 0.933 43 D HN 0.664 nan 8.370 nan 0.000 0.520 44 N N -0.563 118.101 118.700 -0.062 0.000 2.143 44 N HA 0.345 5.084 4.740 -0.001 0.000 0.222 44 N C 0.202 175.832 175.510 0.200 0.000 1.264 44 N CA 0.162 53.208 53.050 -0.007 0.000 0.897 44 N CB 1.865 40.222 38.487 -0.216 0.000 1.092 44 N HN 0.099 nan 8.380 nan 0.000 0.516 45 G N 0.664 109.580 108.800 0.193 0.000 2.710 45 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.668 45 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.668 45 G C -1.119 173.964 174.900 0.305 0.000 1.320 45 G CA -0.899 44.330 45.100 0.215 0.000 0.860 45 G HN -0.001 nan 8.290 nan 0.000 0.538 46 E N 0.311 120.594 120.200 0.138 0.000 2.392 46 E HA 0.244 4.593 4.350 -0.001 0.000 0.264 46 E C 0.744 177.350 176.600 0.009 0.000 1.024 46 E CA 0.348 56.745 56.400 -0.006 0.000 0.903 46 E CB 0.552 30.183 29.700 -0.114 0.000 0.963 46 E HN 0.611 nan 8.360 nan 0.000 0.432 47 W N 0.757 121.966 121.300 -0.152 0.000 2.576 47 W HA 0.605 5.264 4.660 -0.001 0.000 0.360 47 W C -0.859 175.498 176.519 -0.269 0.000 1.109 47 W CA -0.848 56.230 57.345 -0.444 0.000 1.237 47 W CB 0.695 29.660 29.460 -0.825 0.000 1.369 47 W HN 0.094 nan 8.180 nan 0.000 0.609 48 T N 2.453 117.111 114.554 0.174 0.000 2.916 48 T HA 0.559 4.909 4.350 -0.001 0.000 0.298 48 T C -0.712 174.077 174.700 0.149 0.000 1.031 48 T CA -0.533 61.669 62.100 0.170 0.000 0.993 48 T CB 1.967 70.850 68.868 0.026 0.000 1.045 48 T HN 0.309 nan 8.240 nan 0.000 0.454 49 I N 2.808 123.481 120.570 0.172 0.000 2.608 49 I HA 0.516 4.686 4.170 -0.001 0.000 0.295 49 I C -0.963 175.160 176.117 0.010 0.000 1.049 49 I CA -0.876 60.434 61.300 0.016 0.000 1.063 49 I CB 2.259 40.212 38.000 -0.078 0.000 1.248 49 I HN 0.758 nan 8.210 nan 0.000 0.424 50 D N 4.089 124.475 120.400 -0.024 0.000 2.547 50 D HA 0.558 5.197 4.640 -0.001 0.000 0.231 50 D C -0.993 175.291 176.300 -0.026 0.000 1.099 50 D CA -0.921 53.070 54.000 -0.015 0.000 0.901 50 D CB 2.052 42.845 40.800 -0.011 0.000 1.478 50 D HN 0.349 nan 8.370 nan 0.000 0.471 51 K N -0.420 119.969 120.400 -0.018 0.000 2.422 51 K HA 0.848 5.167 4.320 -0.001 0.000 0.251 51 K C -1.371 175.221 176.600 -0.012 0.000 0.933 51 K CA -0.692 55.583 56.287 -0.019 0.000 0.798 51 K CB 1.695 34.184 32.500 -0.019 0.000 1.238 51 K HN 0.660 nan 8.250 nan 0.000 0.428 52 R N 1.493 121.987 120.500 -0.011 0.000 2.604 52 R HA 0.534 4.873 4.340 -0.001 0.000 0.281 52 R C -1.618 174.680 176.300 -0.005 0.000 1.020 52 R CA -0.661 55.435 56.100 -0.007 0.000 0.899 52 R CB 1.528 31.825 30.300 -0.006 0.000 1.205 52 R HN 0.360 nan 8.270 nan 0.000 0.450 53 V N 3.039 122.952 119.914 -0.003 0.000 2.294 53 V HA 0.499 4.619 4.120 -0.001 0.000 0.272 53 V C 0.325 176.419 176.094 -0.001 0.000 1.027 53 V CA -0.189 62.110 62.300 -0.001 0.000 0.823 53 V CB 1.183 33.005 31.823 -0.001 0.000 1.030 53 V HN 1.002 nan 8.190 nan 0.000 0.457 54 T N 1.059 115.613 114.554 -0.000 0.000 2.770 54 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 54 T C 0.294 174.994 174.700 0.000 0.000 0.988 54 T CA -0.541 61.559 62.100 -0.000 0.000 0.957 54 T CB 0.236 69.103 68.868 -0.000 0.000 0.930 54 T HN 0.707 nan 8.240 nan 0.000 0.443 55 N N 2.181 120.881 118.700 0.000 0.000 2.725 55 N HA -0.241 4.498 4.740 -0.001 0.000 0.251 55 N C 1.157 176.667 175.510 0.001 0.000 1.031 55 N CA 0.646 53.696 53.050 0.000 0.000 0.720 55 N CB -1.307 37.180 38.487 -0.000 0.000 0.930 55 N HN 1.395 nan 8.380 nan 0.000 0.543 56 G N -2.319 106.482 108.800 0.001 0.000 2.267 56 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.257 56 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.257 56 G C 0.198 175.100 174.900 0.004 0.000 0.998 56 G CA 0.367 45.468 45.100 0.002 0.000 0.620 56 G HN 0.402 nan 8.290 nan 0.000 0.529 57 V N 2.237 122.153 119.914 0.004 0.000 2.509 57 V HA 0.520 4.640 4.120 -0.001 0.000 0.284 57 V C 0.925 177.023 176.094 0.007 0.000 1.047 57 V CA -0.600 61.705 62.300 0.007 0.000 0.952 57 V CB 1.666 33.492 31.823 0.007 0.000 0.988 57 V HN 0.314 nan 8.190 nan 0.000 0.469 58 I N 5.770 126.346 120.570 0.011 0.000 2.337 58 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 58 I C -0.347 175.776 176.117 0.010 0.000 1.046 58 I CA -0.053 61.251 61.300 0.007 0.000 1.324 58 I CB 0.624 38.627 38.000 0.005 0.000 1.409 58 I HN 0.333 nan 8.210 nan 0.000 0.494 59 I N 7.939 128.510 120.570 0.003 0.000 2.321 59 I HA 0.364 4.533 4.170 -0.001 0.000 0.291 59 I C -0.132 175.978 176.117 -0.010 0.000 0.998 59 I CA -0.427 60.874 61.300 0.002 0.000 1.227 59 I CB 1.313 39.312 38.000 -0.001 0.000 1.368 59 I HN 0.400 nan 8.210 nan 0.000 0.466 60 L N 6.722 127.937 121.223 -0.013 0.000 2.305 60 L HA 0.426 4.765 4.340 -0.001 0.000 0.284 60 L C -0.146 176.693 176.870 -0.051 0.000 1.013 60 L CA -0.550 54.264 54.840 -0.043 0.000 0.819 60 L CB 1.407 43.425 42.059 -0.067 0.000 1.227 60 L HN 0.484 nan 8.230 nan 0.000 0.417 61 N N 5.368 124.031 118.700 -0.062 0.000 2.437 61 N HA 0.456 5.196 4.740 -0.001 0.000 0.259 61 N C -0.668 174.771 175.510 -0.117 0.000 0.983 61 N CA -0.207 52.802 53.050 -0.070 0.000 0.937 61 N CB 2.058 40.516 38.487 -0.049 0.000 1.122 61 N HN 0.460 nan 8.380 nan 0.000 0.499 62 I N 2.359 122.832 120.570 -0.162 0.000 2.359 62 I HA 0.240 4.409 4.170 -0.001 0.000 0.284 62 I C -0.270 175.646 176.117 -0.335 0.000 1.018 62 I CA -0.749 60.373 61.300 -0.296 0.000 1.173 62 I CB 0.727 38.516 38.000 -0.352 0.000 1.326 62 I HN -0.006 nan 8.210 nan 0.000 0.462 63 K N 6.221 126.439 120.400 -0.303 0.000 2.235 63 K HA 0.552 4.872 4.320 -0.001 0.000 0.266 63 K C -0.986 175.446 176.600 -0.281 0.000 0.980 63 K CA -0.177 55.989 56.287 -0.201 0.000 0.849 63 K CB 1.062 33.517 32.500 -0.075 0.000 1.098 63 K HN 0.221 nan 8.250 nan 0.000 0.445 64 F N 0.972 120.948 119.950 0.044 0.000 2.408 64 F HA 0.330 4.857 4.527 -0.000 0.000 0.344 64 F C 1.299 177.165 175.800 0.109 0.000 1.112 64 F CA -0.619 57.460 58.000 0.132 0.000 1.096 64 F CB 1.694 40.824 39.000 0.217 0.000 1.129 64 F HN 0.679 nan 8.300 nan 0.000 0.486 65 A N 2.742 125.698 122.820 0.227 0.000 2.067 65 A HA 0.448 4.768 4.320 -0.001 0.000 0.217 65 A C 1.300 178.972 177.584 0.147 0.000 1.156 65 A CA 0.875 52.996 52.037 0.140 0.000 0.683 65 A CB -1.062 17.983 19.000 0.076 0.000 0.808 65 A HN 1.327 nan 8.150 nan 0.000 0.455 66 G N 0.000 108.915 108.800 0.192 0.000 0.000 66 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 66 G CA 0.000 45.184 45.100 0.139 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000