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 3ccl_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.529 174.700 -0.286 0.000 1.109 1 T CA 0.000 61.968 62.100 -0.220 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 2 V N 2.133 121.971 119.914 -0.126 0.000 2.407 2 V HA 0.226 4.346 4.120 0.000 0.000 0.248 2 V C 1.331 177.402 176.094 -0.039 0.000 1.055 2 V CA 1.514 63.791 62.300 -0.038 0.000 1.049 2 V CB -0.578 31.239 31.823 -0.010 0.000 0.662 2 V HN 0.530 nan 8.190 nan 0.000 0.455 3 L N 0.427 121.576 121.223 -0.123 0.000 2.280 3 L HA 0.532 4.872 4.340 0.000 0.000 0.287 3 L C -0.419 176.349 176.870 -0.170 0.000 1.023 3 L CA -0.346 54.455 54.840 -0.065 0.000 0.819 3 L CB 0.590 42.628 42.059 -0.035 0.000 1.212 3 L HN 0.258 nan 8.230 nan 0.000 0.420 4 H N 2.289 121.359 119.070 -0.000 0.000 2.496 4 H HA 0.379 4.935 4.556 -0.000 0.000 0.342 4 H C 1.137 176.465 175.328 -0.000 0.000 1.170 4 H CA -0.490 55.559 56.048 -0.000 0.000 1.274 4 H CB 1.415 31.177 29.762 -0.000 0.000 1.538 4 H HN 0.399 nan 8.280 nan 0.000 0.542 5 V N 0.712 120.700 119.914 0.123 0.000 2.287 5 V HA -0.285 3.835 4.120 0.000 0.000 0.248 5 V C 2.428 178.559 176.094 0.060 0.000 1.053 5 V CA 2.162 64.502 62.300 0.065 0.000 1.027 5 V CB -0.487 31.365 31.823 0.049 0.000 0.646 5 V HN 0.792 nan 8.190 nan 0.000 0.447 6 Q N 0.121 119.963 119.800 0.070 0.000 2.096 6 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 6 Q C 2.214 178.236 176.000 0.036 0.000 0.982 6 Q CA 2.193 58.019 55.803 0.038 0.000 0.850 6 Q CB -0.119 28.629 28.738 0.018 0.000 0.901 6 Q HN 0.754 nan 8.270 nan 0.000 0.422 7 E N 0.068 120.303 120.200 0.058 0.000 2.204 7 E HA -0.151 4.199 4.350 0.000 0.000 0.194 7 E C 1.980 178.602 176.600 0.037 0.000 0.989 7 E CA 1.047 57.476 56.400 0.048 0.000 0.824 7 E CB -0.031 29.715 29.700 0.077 0.000 0.756 7 E HN 0.486 nan 8.360 nan 0.000 0.477 8 I N 0.606 121.199 120.570 0.038 0.000 2.500 8 I HA -0.165 4.005 4.170 0.000 0.000 0.252 8 I C 2.320 178.448 176.117 0.018 0.000 1.142 8 I CA 0.745 62.059 61.300 0.025 0.000 1.451 8 I CB -0.131 37.882 38.000 0.021 0.000 1.093 8 I HN -0.007 nan 8.210 nan 0.000 0.430 9 R N 0.561 121.072 120.500 0.019 0.000 2.193 9 R HA -0.087 4.253 4.340 0.000 0.000 0.213 9 R C 1.414 177.720 176.300 0.011 0.000 1.055 9 R CA 0.819 56.927 56.100 0.014 0.000 0.995 9 R CB -0.161 30.147 30.300 0.013 0.000 0.893 9 R HN 0.334 nan 8.270 nan 0.000 0.459 10 D N 0.616 121.023 120.400 0.012 0.000 2.183 10 D HA -0.035 4.605 4.640 0.000 0.000 0.203 10 D C 0.977 177.281 176.300 0.008 0.000 0.969 10 D CA 0.857 54.862 54.000 0.009 0.000 0.842 10 D CB 0.085 40.890 40.800 0.009 0.000 0.957 10 D HN 0.111 nan 8.370 nan 0.000 0.484 11 M N 0.029 119.635 119.600 0.010 0.000 2.219 11 M HA 0.009 4.489 4.480 0.000 0.000 0.307 11 M C 0.930 177.234 176.300 0.006 0.000 1.116 11 M CA 0.603 55.907 55.300 0.008 0.000 1.181 11 M CB 0.498 33.103 32.600 0.009 0.000 1.410 11 M HN -0.201 nan 8.290 nan 0.000 0.454 12 T N 0.028 114.586 114.554 0.005 0.000 2.927 12 T HA 0.279 4.629 4.350 0.000 0.000 0.281 12 T C -1.876 172.826 174.700 0.004 0.000 0.998 12 T CA -2.064 60.039 62.100 0.004 0.000 1.019 12 T CB 1.198 70.068 68.868 0.003 0.000 1.061 12 T HN 0.352 nan 8.240 nan 0.000 0.518 13 P HA -0.111 nan 4.420 nan 0.000 0.216 13 P C 1.086 178.388 177.300 0.003 0.000 1.154 13 P CA 1.466 64.567 63.100 0.003 0.000 0.865 13 P CB 0.015 31.716 31.700 0.003 0.000 0.789 14 A N -0.494 122.327 122.820 0.003 0.000 2.015 14 A HA -0.204 4.116 4.320 0.000 0.000 0.219 14 A C 2.032 179.617 177.584 0.003 0.000 1.163 14 A CA 1.495 53.533 52.037 0.002 0.000 0.646 14 A CB -0.982 18.019 19.000 0.002 0.000 0.806 14 A HN 0.227 nan 8.150 nan 0.000 0.448 15 E N -0.625 119.577 120.200 0.004 0.000 2.216 15 E HA -0.076 4.274 4.350 0.000 0.000 0.192 15 E C 2.213 178.816 176.600 0.005 0.000 0.988 15 E CA 0.443 56.845 56.400 0.004 0.000 0.834 15 E CB -0.055 29.648 29.700 0.005 0.000 0.772 15 E HN 0.542 nan 8.360 nan 0.000 0.479 16 R N 0.775 121.277 120.500 0.004 0.000 2.073 16 R HA -0.047 4.293 4.340 0.000 0.000 0.229 16 R C 2.082 178.384 176.300 0.003 0.000 1.120 16 R CA 0.720 56.823 56.100 0.004 0.000 0.967 16 R CB -0.033 30.269 30.300 0.004 0.000 0.862 16 R HN 0.085 nan 8.270 nan 0.000 0.436 17 E N 0.844 121.045 120.200 0.002 0.000 2.110 17 E HA -0.136 4.214 4.350 0.000 0.000 0.193 17 E C 1.918 178.519 176.600 0.002 0.000 0.988 17 E CA 1.259 57.660 56.400 0.002 0.000 0.804 17 E CB -0.037 29.664 29.700 0.002 0.000 0.745 17 E HN 0.313 nan 8.360 nan 0.000 0.458 18 A N 1.031 123.852 122.820 0.002 0.000 1.897 18 A HA -0.164 4.156 4.320 0.000 0.000 0.215 18 A C 2.088 179.673 177.584 0.002 0.000 1.181 18 A CA 1.580 53.618 52.037 0.002 0.000 0.620 18 A CB -0.285 18.717 19.000 0.003 0.000 0.821 18 A HN 0.107 nan 8.150 nan 0.000 0.443 19 E N -0.547 119.655 120.200 0.003 0.000 2.208 19 E HA -0.084 4.266 4.350 0.000 0.000 0.193 19 E C 1.662 178.263 176.600 0.001 0.000 0.988 19 E CA 0.598 57.000 56.400 0.003 0.000 0.828 19 E CB -0.265 29.437 29.700 0.004 0.000 0.763 19 E HN 0.402 nan 8.360 nan 0.000 0.478 20 L N 0.774 121.998 121.223 0.001 0.000 1.988 20 L HA -0.111 4.229 4.340 0.000 0.000 0.207 20 L C 1.572 178.442 176.870 -0.001 0.000 1.071 20 L CA 2.022 56.862 54.840 -0.000 0.000 0.744 20 L CB -0.563 41.496 42.059 -0.000 0.000 0.893 20 L HN 0.099 nan 8.230 nan 0.000 0.433 21 D N -0.675 119.725 120.400 -0.000 0.000 2.218 21 D HA -0.180 4.460 4.640 0.000 0.000 0.204 21 D C 1.560 177.860 176.300 -0.000 0.000 0.976 21 D CA 1.192 55.192 54.000 -0.000 0.000 0.853 21 D CB 0.070 40.870 40.800 0.000 0.000 0.939 21 D HN 0.426 nan 8.370 nan 0.000 0.481 22 D N 0.206 120.606 120.400 -0.000 0.000 2.097 22 D HA -0.030 4.610 4.640 0.000 0.000 0.197 22 D C 2.321 178.620 176.300 -0.001 0.000 0.984 22 D CA 0.409 54.409 54.000 -0.000 0.000 0.826 22 D CB -0.102 40.699 40.800 0.001 0.000 0.973 22 D HN 0.154 nan 8.370 nan 0.000 0.460 23 L N 0.282 121.504 121.223 -0.002 0.000 2.056 23 L HA -0.100 4.240 4.340 0.000 0.000 0.207 23 L C 2.333 179.201 176.870 -0.003 0.000 1.078 23 L CA 0.954 55.792 54.840 -0.003 0.000 0.749 23 L CB -0.246 41.810 42.059 -0.004 0.000 0.901 23 L HN -0.016 nan 8.230 nan 0.000 0.433 24 K N -0.567 119.832 120.400 -0.003 0.000 2.152 24 K HA -0.158 4.162 4.320 0.000 0.000 0.206 24 K C 2.005 178.604 176.600 -0.002 0.000 1.048 24 K CA 1.753 58.038 56.287 -0.003 0.000 0.933 24 K CB -0.086 32.412 32.500 -0.002 0.000 0.721 24 K HN 0.300 nan 8.250 nan 0.000 0.447 25 T N 0.353 114.906 114.554 -0.002 0.000 2.896 25 T HA -0.103 4.247 4.350 0.000 0.000 0.263 25 T C 1.608 176.307 174.700 -0.002 0.000 1.050 25 T CA 0.858 62.958 62.100 -0.002 0.000 1.140 25 T CB 0.023 68.890 68.868 -0.001 0.000 0.877 25 T HN 0.334 nan 8.240 nan 0.000 0.457 26 E N 0.416 120.615 120.200 -0.002 0.000 2.150 26 E HA -0.115 4.235 4.350 0.000 0.000 0.193 26 E C 2.057 178.655 176.600 -0.003 0.000 0.985 26 E CA 0.625 57.023 56.400 -0.003 0.000 0.814 26 E CB -0.066 29.632 29.700 -0.003 0.000 0.752 26 E HN 0.250 nan 8.360 nan 0.000 0.466 27 L N 0.700 121.921 121.223 -0.004 0.000 2.023 27 L HA -0.114 4.226 4.340 0.000 0.000 0.205 27 L C 2.251 179.119 176.870 -0.003 0.000 1.073 27 L CA 1.331 56.169 54.840 -0.004 0.000 0.745 27 L CB -0.727 41.330 42.059 -0.005 0.000 0.900 27 L HN 0.233 nan 8.230 nan 0.000 0.435 28 L N 0.141 121.362 121.223 -0.003 0.000 2.079 28 L HA -0.204 4.136 4.340 0.000 0.000 0.210 28 L C 2.149 179.018 176.870 -0.002 0.000 1.081 28 L CA 1.744 56.582 54.840 -0.002 0.000 0.752 28 L CB -0.998 41.060 42.059 -0.002 0.000 0.896 28 L HN 0.401 nan 8.230 nan 0.000 0.433 29 N N -0.421 118.277 118.700 -0.002 0.000 2.354 29 N HA -0.018 4.722 4.740 0.000 0.000 0.179 29 N C 1.737 177.246 175.510 -0.002 0.000 1.021 29 N CA 1.178 54.227 53.050 -0.002 0.000 0.887 29 N CB -0.128 38.358 38.487 -0.002 0.000 0.974 29 N HN 0.505 nan 8.380 nan 0.000 0.437 30 A N 1.229 124.048 122.820 -0.003 0.000 1.930 30 A HA 0.015 4.335 4.320 0.000 0.000 0.215 30 A C 2.231 179.813 177.584 -0.003 0.000 1.176 30 A CA 0.650 52.685 52.037 -0.003 0.000 0.632 30 A CB -0.195 18.803 19.000 -0.004 0.000 0.819 30 A HN 0.136 nan 8.150 nan 0.000 0.445 31 R N -0.415 120.083 120.500 -0.003 0.000 2.115 31 R HA -0.038 4.302 4.340 0.000 0.000 0.230 31 R C 2.399 178.698 176.300 -0.002 0.000 1.111 31 R CA 1.065 57.164 56.100 -0.003 0.000 0.976 31 R CB -0.345 29.953 30.300 -0.003 0.000 0.870 31 R HN 0.510 nan 8.270 nan 0.000 0.445 32 A N 0.530 123.349 122.820 -0.002 0.000 1.898 32 A HA -0.089 4.231 4.320 0.000 0.000 0.216 32 A C 2.257 179.840 177.584 -0.001 0.000 1.181 32 A CA 1.156 53.192 52.037 -0.002 0.000 0.620 32 A CB -0.405 18.594 19.000 -0.001 0.000 0.819 32 A HN 0.111 nan 8.150 nan 0.000 0.442 33 V N 0.121 120.034 119.914 -0.002 0.000 2.594 33 V HA -0.270 3.850 4.120 0.000 0.000 0.253 33 V C 2.621 178.714 176.094 -0.002 0.000 1.069 33 V CA 2.189 64.488 62.300 -0.001 0.000 1.082 33 V CB -0.696 31.126 31.823 -0.002 0.000 0.680 33 V HN 0.771 nan 8.190 nan 0.000 0.469 34 Q N -0.109 119.690 119.800 -0.002 0.000 2.137 34 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 34 Q C 2.242 178.241 176.000 -0.002 0.000 0.960 34 Q CA 1.324 57.126 55.803 -0.002 0.000 0.847 34 Q CB -0.182 28.554 28.738 -0.002 0.000 0.915 34 Q HN 0.611 nan 8.270 nan 0.000 0.448 35 A N 0.479 123.298 122.820 -0.002 0.000 2.019 35 A HA -0.021 4.299 4.320 0.000 0.000 0.219 35 A C 1.993 179.577 177.584 -0.001 0.000 1.164 35 A CA 1.431 53.467 52.037 -0.001 0.000 0.644 35 A CB -0.485 18.514 19.000 -0.001 0.000 0.805 35 A HN 0.469 nan 8.150 nan 0.000 0.449 36 A N -1.696 121.123 122.820 -0.001 0.000 2.275 36 A HA 0.436 4.756 4.320 0.000 0.000 0.212 36 A C 1.683 179.267 177.584 -0.001 0.000 1.201 36 A CA 1.014 53.050 52.037 -0.001 0.000 0.843 36 A CB -0.939 18.060 19.000 -0.001 0.000 0.873 36 A HN 1.801 nan 8.150 nan 0.000 0.492 37 G N -0.800 107.999 108.800 -0.001 0.000 2.179 37 G HA2 -0.089 3.871 3.960 0.000 0.000 0.257 37 G HA3 -0.089 3.871 3.960 0.000 0.000 0.257 37 G C 0.704 175.603 174.900 -0.001 0.000 1.010 37 G CA 0.310 45.410 45.100 -0.001 0.000 0.736 37 G HN 1.443 nan 8.290 nan 0.000 0.513 38 G N -0.618 108.182 108.800 -0.001 0.000 2.272 38 G HA2 0.565 4.525 3.960 0.000 0.000 0.247 38 G HA3 0.565 4.525 3.960 0.000 0.000 0.247 38 G C 1.159 176.058 174.900 -0.001 0.000 1.272 38 G CA 0.639 45.738 45.100 -0.001 0.000 0.921 38 G HN 1.363 nan 8.290 nan 0.000 0.495 39 A N 4.684 127.503 122.820 -0.001 0.000 1.970 39 A HA 0.116 4.436 4.320 0.000 0.000 0.216 39 A C 0.295 177.878 177.584 -0.001 0.000 1.170 39 A CA 0.768 52.804 52.037 -0.001 0.000 0.645 39 A CB -0.603 18.396 19.000 -0.001 0.000 0.816 39 A HN 0.583 nan 8.150 nan 0.000 0.447 40 P HA 0.060 nan 4.420 nan 0.000 0.277 40 P C -0.341 176.958 177.300 -0.001 0.000 1.617 40 P CA 0.188 63.287 63.100 -0.001 0.000 0.829 40 P CB -0.515 31.184 31.700 -0.001 0.000 1.774 41 E N 0.913 121.112 120.200 -0.002 0.000 2.622 41 E HA 0.304 4.654 4.350 0.000 0.000 0.255 41 E C 0.314 176.913 176.600 -0.002 0.000 1.313 41 E CA -0.603 55.796 56.400 -0.002 0.000 1.011 41 E CB 0.412 30.111 29.700 -0.002 0.000 1.173 41 E HN 0.072 nan 8.360 nan 0.000 0.601 42 N N 0.464 119.162 118.700 -0.003 0.000 2.785 42 N HA 0.116 4.856 4.740 0.000 0.000 0.224 42 N C -2.438 173.070 175.510 -0.005 0.000 1.448 42 N CA -0.628 52.420 53.050 -0.003 0.000 0.748 42 N CB 1.269 39.754 38.487 -0.004 0.000 1.385 42 N HN 0.159 nan 8.380 nan 0.000 0.538 43 P HA -0.167 nan 4.420 nan 0.000 0.219 43 P C 1.375 178.671 177.300 -0.006 0.000 1.147 43 P CA 1.320 64.417 63.100 -0.005 0.000 0.821 43 P CB 0.301 31.998 31.700 -0.004 0.000 0.771 44 G N -1.270 107.525 108.800 -0.007 0.000 2.494 44 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 44 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 44 G C 1.671 176.565 174.900 -0.011 0.000 1.140 44 G CA 0.147 45.242 45.100 -0.009 0.000 0.801 44 G HN 0.222 nan 8.290 nan 0.000 0.536 45 R N -0.076 120.418 120.500 -0.010 0.000 2.075 45 R HA 0.206 4.546 4.340 0.000 0.000 0.226 45 R C 2.335 178.628 176.300 -0.011 0.000 1.114 45 R CA 0.659 56.752 56.100 -0.012 0.000 0.972 45 R CB -0.287 30.007 30.300 -0.009 0.000 0.869 45 R HN 0.366 nan 8.270 nan 0.000 0.437 46 I N 1.112 121.677 120.570 -0.009 0.000 2.454 46 I HA -0.269 3.901 4.170 0.000 0.000 0.254 46 I C 2.150 178.261 176.117 -0.010 0.000 1.156 46 I CA 1.391 62.686 61.300 -0.008 0.000 1.433 46 I CB -0.022 37.974 38.000 -0.006 0.000 1.082 46 I HN 0.173 nan 8.210 nan 0.000 0.432 47 K N 0.390 120.784 120.400 -0.011 0.000 2.116 47 K HA -0.144 4.176 4.320 0.000 0.000 0.203 47 K C 1.893 178.483 176.600 -0.016 0.000 1.052 47 K CA 0.958 57.238 56.287 -0.012 0.000 0.952 47 K CB 0.068 32.561 32.500 -0.011 0.000 0.729 47 K HN 0.241 nan 8.250 nan 0.000 0.446 48 E N 1.121 121.310 120.200 -0.019 0.000 2.106 48 E HA -0.140 4.210 4.350 0.000 0.000 0.192 48 E C 2.102 178.687 176.600 -0.024 0.000 0.984 48 E CA 0.715 57.100 56.400 -0.026 0.000 0.806 48 E CB -0.141 29.540 29.700 -0.031 0.000 0.750 48 E HN 0.341 nan 8.360 nan 0.000 0.458 49 L N 0.492 121.704 121.223 -0.018 0.000 2.079 49 L HA -0.204 4.136 4.340 0.000 0.000 0.210 49 L C 2.672 179.534 176.870 -0.014 0.000 1.081 49 L CA 1.285 56.116 54.840 -0.015 0.000 0.752 49 L CB -0.260 41.792 42.059 -0.011 0.000 0.896 49 L HN 0.058 nan 8.230 nan 0.000 0.433 50 R N -0.208 120.284 120.500 -0.013 0.000 2.073 50 R HA -0.150 4.190 4.340 0.000 0.000 0.234 50 R C 2.357 178.650 176.300 -0.013 0.000 1.134 50 R CA 1.274 57.368 56.100 -0.011 0.000 0.952 50 R CB -0.197 30.098 30.300 -0.010 0.000 0.850 50 R HN 0.324 nan 8.270 nan 0.000 0.433 51 K N 0.324 120.714 120.400 -0.016 0.000 2.026 51 K HA -0.084 4.236 4.320 0.000 0.000 0.208 51 K C 2.213 178.801 176.600 -0.020 0.000 1.048 51 K CA 1.272 57.548 56.287 -0.019 0.000 0.929 51 K CB -0.182 32.303 32.500 -0.024 0.000 0.713 51 K HN 0.130 nan 8.250 nan 0.000 0.439 52 A N 1.872 124.677 122.820 -0.024 0.000 1.873 52 A HA -0.212 4.108 4.320 0.000 0.000 0.218 52 A C 2.133 179.709 177.584 -0.014 0.000 1.193 52 A CA 1.605 53.628 52.037 -0.023 0.000 0.629 52 A CB -0.790 18.195 19.000 -0.024 0.000 0.826 52 A HN 0.215 nan 8.150 nan 0.000 0.447 53 I N -0.376 120.187 120.570 -0.011 0.000 2.264 53 I HA -0.326 3.844 4.170 0.000 0.000 0.248 53 I C 2.954 179.068 176.117 -0.006 0.000 1.111 53 I CA 1.123 62.419 61.300 -0.008 0.000 1.382 53 I CB -0.405 37.591 38.000 -0.007 0.000 1.060 53 I HN 0.405 nan 8.210 nan 0.000 0.418 54 A N 0.852 123.668 122.820 -0.008 0.000 1.898 54 A HA -0.188 4.132 4.320 0.000 0.000 0.216 54 A C 2.405 179.986 177.584 -0.005 0.000 1.181 54 A CA 1.346 53.379 52.037 -0.006 0.000 0.620 54 A CB -0.512 18.483 19.000 -0.007 0.000 0.819 54 A HN 0.308 nan 8.150 nan 0.000 0.442 55 R N -0.512 119.983 120.500 -0.007 0.000 2.073 55 R HA -0.068 4.272 4.340 0.000 0.000 0.234 55 R C 2.037 178.336 176.300 -0.002 0.000 1.134 55 R CA 1.669 57.766 56.100 -0.005 0.000 0.952 55 R CB -0.541 29.753 30.300 -0.009 0.000 0.850 55 R HN 0.568 nan 8.270 nan 0.000 0.433 56 I N 1.027 121.595 120.570 -0.002 0.000 2.226 56 I HA -0.294 3.876 4.170 0.000 0.000 0.245 56 I C 2.230 178.347 176.117 0.001 0.000 1.100 56 I CA 1.468 62.768 61.300 0.000 0.000 1.374 56 I CB -0.252 37.748 38.000 -0.000 0.000 1.057 56 I HN 0.153 nan 8.210 nan 0.000 0.413 57 K N 0.158 120.558 120.400 -0.001 0.000 2.097 57 K HA -0.127 4.193 4.320 0.000 0.000 0.206 57 K C 2.087 178.687 176.600 0.000 0.000 1.049 57 K CA 1.762 58.049 56.287 -0.000 0.000 0.933 57 K CB -0.241 32.258 32.500 -0.001 0.000 0.717 57 K HN 0.325 nan 8.250 nan 0.000 0.442 58 T N 1.727 116.281 114.554 0.000 0.000 2.777 58 T HA -0.066 4.284 4.350 0.000 0.000 0.266 58 T C 1.801 176.502 174.700 0.002 0.000 1.040 58 T CA 0.853 62.953 62.100 0.001 0.000 1.141 58 T CB -0.013 68.855 68.868 0.001 0.000 0.868 58 T HN 0.061 nan 8.240 nan 0.000 0.444 59 I N 1.540 122.112 120.570 0.003 0.000 2.286 59 I HA -0.089 4.081 4.170 0.000 0.000 0.245 59 I C 2.506 178.625 176.117 0.004 0.000 1.104 59 I CA 1.237 62.540 61.300 0.005 0.000 1.397 59 I CB -1.326 36.678 38.000 0.007 0.000 1.072 59 I HN 0.354 nan 8.210 nan 0.000 0.417 60 Q N 0.643 120.445 119.800 0.003 0.000 2.181 60 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 60 Q C 2.301 178.302 176.000 0.002 0.000 0.980 60 Q CA 1.661 57.465 55.803 0.003 0.000 0.862 60 Q CB -0.373 28.366 28.738 0.002 0.000 0.905 60 Q HN 0.635 nan 8.270 nan 0.000 0.429 61 G N 0.976 109.777 108.800 0.002 0.000 2.414 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 61 G C 1.044 175.945 174.900 0.002 0.000 1.188 61 G CA 0.652 45.753 45.100 0.002 0.000 0.783 61 G HN 0.308 nan 8.290 nan 0.000 0.537 62 E N 0.551 120.753 120.200 0.003 0.000 2.070 62 E HA -0.135 4.215 4.350 0.000 0.000 0.197 62 E C 2.283 178.885 176.600 0.003 0.000 1.004 62 E CA 1.162 57.564 56.400 0.003 0.000 0.805 62 E CB -0.044 29.658 29.700 0.004 0.000 0.744 62 E HN 0.313 nan 8.360 nan 0.000 0.451 63 E N -0.441 119.761 120.200 0.003 0.000 2.478 63 E HA -0.022 4.328 4.350 0.000 0.000 0.198 63 E C 1.055 177.657 176.600 0.002 0.000 1.046 63 E CA 0.748 57.150 56.400 0.003 0.000 0.870 63 E CB 0.182 29.884 29.700 0.004 0.000 0.818 63 E HN 0.414 nan 8.360 nan 0.000 0.527 64 G N 2.024 110.825 108.800 0.002 0.000 2.182 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 64 G C -0.530 174.371 174.900 0.002 0.000 1.042 64 G CA 0.413 45.514 45.100 0.002 0.000 0.775 64 G HN 0.345 nan 8.290 nan 0.000 0.501 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000