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 3ccj_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 0.000 174.578 174.700 -0.203 0.000 1.109 1 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 1 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 2 V N 2.278 122.180 119.914 -0.021 0.000 2.636 2 V HA 0.059 4.179 4.120 0.000 0.000 0.258 2 V C 1.469 177.659 176.094 0.161 0.000 1.092 2 V CA 1.692 64.059 62.300 0.113 0.000 1.110 2 V CB -0.836 31.032 31.823 0.074 0.000 0.685 2 V HN 0.540 nan 8.190 nan 0.000 0.481 3 L N 0.814 122.043 121.223 0.010 0.000 2.268 3 L HA 0.437 4.777 4.340 0.000 0.000 0.289 3 L C -0.124 176.718 176.870 -0.047 0.000 1.064 3 L CA -0.084 54.777 54.840 0.036 0.000 0.824 3 L CB -0.109 41.950 42.059 0.000 0.000 1.202 3 L HN 0.261 nan 8.230 nan 0.000 0.433 4 H N 2.035 121.105 119.070 -0.000 0.000 2.517 4 H HA 0.389 4.945 4.556 -0.000 0.000 0.346 4 H C 1.192 176.520 175.328 -0.000 0.000 1.222 4 H CA -0.510 55.538 56.048 -0.000 0.000 1.314 4 H CB 1.123 30.885 29.762 -0.000 0.000 1.609 4 H HN 0.338 nan 8.280 nan 0.000 0.571 5 V N 0.331 120.317 119.914 0.121 0.000 2.237 5 V HA -0.281 3.839 4.120 0.000 0.000 0.245 5 V C 2.360 178.489 176.094 0.059 0.000 1.046 5 V CA 2.139 64.477 62.300 0.064 0.000 1.007 5 V CB -0.560 31.290 31.823 0.045 0.000 0.638 5 V HN 0.755 nan 8.190 nan 0.000 0.445 6 Q N -0.328 119.510 119.800 0.063 0.000 2.181 6 Q HA -0.262 4.078 4.340 0.000 0.000 0.205 6 Q C 2.256 178.276 176.000 0.034 0.000 0.980 6 Q CA 1.863 57.688 55.803 0.036 0.000 0.862 6 Q CB -0.118 28.632 28.738 0.021 0.000 0.905 6 Q HN 0.711 nan 8.270 nan 0.000 0.429 7 E N -0.137 120.095 120.200 0.053 0.000 2.209 7 E HA -0.190 4.160 4.350 0.000 0.000 0.196 7 E C 1.803 178.425 176.600 0.036 0.000 0.993 7 E CA 1.073 57.499 56.400 0.045 0.000 0.819 7 E CB -0.022 29.724 29.700 0.077 0.000 0.745 7 E HN 0.503 nan 8.360 nan 0.000 0.477 8 I N 0.251 120.843 120.570 0.038 0.000 2.480 8 I HA -0.119 4.051 4.170 0.000 0.000 0.251 8 I C 2.184 178.311 176.117 0.018 0.000 1.124 8 I CA 0.463 61.778 61.300 0.025 0.000 1.444 8 I CB -0.120 37.893 38.000 0.022 0.000 1.098 8 I HN -0.051 nan 8.210 nan 0.000 0.428 9 R N 0.857 121.369 120.500 0.019 0.000 2.280 9 R HA -0.078 4.262 4.340 0.000 0.000 0.207 9 R C 1.061 177.367 176.300 0.010 0.000 1.043 9 R CA 0.790 56.898 56.100 0.013 0.000 1.006 9 R CB -0.188 30.120 30.300 0.013 0.000 0.885 9 R HN 0.376 nan 8.270 nan 0.000 0.467 10 D N 0.399 120.806 120.400 0.011 0.000 2.183 10 D HA 0.017 4.657 4.640 0.000 0.000 0.205 10 D C 1.076 177.381 176.300 0.007 0.000 0.962 10 D CA 0.700 54.704 54.000 0.008 0.000 0.849 10 D CB 0.127 40.931 40.800 0.007 0.000 0.978 10 D HN 0.078 nan 8.370 nan 0.000 0.488 11 M N 0.048 119.654 119.600 0.009 0.000 2.131 11 M HA 0.033 4.513 4.480 0.000 0.000 0.283 11 M C 0.894 177.197 176.300 0.006 0.000 1.225 11 M CA 0.563 55.867 55.300 0.008 0.000 1.153 11 M CB 0.506 33.112 32.600 0.009 0.000 1.380 11 M HN -0.184 nan 8.290 nan 0.000 0.458 12 T N -0.475 114.082 114.554 0.005 0.000 2.943 12 T HA 0.309 4.659 4.350 0.000 0.000 0.284 12 T C -1.995 172.707 174.700 0.004 0.000 1.015 12 T CA -2.160 59.942 62.100 0.004 0.000 1.042 12 T CB 1.211 70.081 68.868 0.003 0.000 1.055 12 T HN 0.319 nan 8.240 nan 0.000 0.500 13 P HA -0.115 nan 4.420 nan 0.000 0.218 13 P C 0.982 178.283 177.300 0.003 0.000 1.150 13 P CA 1.306 64.408 63.100 0.003 0.000 0.841 13 P CB 0.064 31.765 31.700 0.003 0.000 0.784 14 A N -0.641 122.181 122.820 0.003 0.000 1.970 14 A HA -0.162 4.158 4.320 0.000 0.000 0.216 14 A C 2.076 179.662 177.584 0.003 0.000 1.170 14 A CA 1.302 53.341 52.037 0.003 0.000 0.645 14 A CB -0.842 18.159 19.000 0.003 0.000 0.816 14 A HN 0.179 nan 8.150 nan 0.000 0.447 15 E N -0.460 119.742 120.200 0.004 0.000 2.158 15 E HA -0.094 4.256 4.350 0.000 0.000 0.191 15 E C 2.277 178.880 176.600 0.006 0.000 0.982 15 E CA 0.557 56.960 56.400 0.005 0.000 0.823 15 E CB -0.051 29.653 29.700 0.006 0.000 0.766 15 E HN 0.522 nan 8.360 nan 0.000 0.468 16 R N 0.759 121.262 120.500 0.006 0.000 2.057 16 R HA -0.063 4.277 4.340 0.000 0.000 0.229 16 R C 2.239 178.542 176.300 0.004 0.000 1.136 16 R CA 0.730 56.833 56.100 0.006 0.000 0.952 16 R CB -0.207 30.096 30.300 0.005 0.000 0.848 16 R HN 0.055 nan 8.270 nan 0.000 0.430 17 E N 0.875 121.077 120.200 0.003 0.000 2.171 17 E HA -0.183 4.167 4.350 0.000 0.000 0.197 17 E C 1.797 178.398 176.600 0.003 0.000 0.997 17 E CA 1.502 57.904 56.400 0.003 0.000 0.810 17 E CB 0.015 29.716 29.700 0.002 0.000 0.738 17 E HN 0.339 nan 8.360 nan 0.000 0.467 18 A N 0.641 123.463 122.820 0.003 0.000 1.874 18 A HA -0.128 4.192 4.320 0.000 0.000 0.214 18 A C 2.081 179.667 177.584 0.003 0.000 1.189 18 A CA 1.463 53.502 52.037 0.003 0.000 0.615 18 A CB -0.388 18.614 19.000 0.003 0.000 0.830 18 A HN 0.146 nan 8.150 nan 0.000 0.443 19 E N -0.236 119.966 120.200 0.004 0.000 2.204 19 E HA -0.155 4.195 4.350 0.000 0.000 0.195 19 E C 1.663 178.265 176.600 0.004 0.000 0.990 19 E CA 0.920 57.323 56.400 0.005 0.000 0.821 19 E CB -0.358 29.346 29.700 0.007 0.000 0.750 19 E HN 0.419 nan 8.360 nan 0.000 0.477 20 L N 0.617 121.842 121.223 0.003 0.000 1.994 20 L HA -0.131 4.209 4.340 0.000 0.000 0.208 20 L C 1.484 178.354 176.870 0.001 0.000 1.071 20 L CA 2.306 57.147 54.840 0.002 0.000 0.745 20 L CB -0.683 41.377 42.059 0.001 0.000 0.892 20 L HN 0.074 nan 8.230 nan 0.000 0.431 21 D N -0.694 119.707 120.400 0.001 0.000 2.144 21 D HA -0.182 4.458 4.640 0.000 0.000 0.199 21 D C 1.685 177.986 176.300 0.001 0.000 0.984 21 D CA 1.236 55.237 54.000 0.001 0.000 0.834 21 D CB -0.045 40.756 40.800 0.001 0.000 0.955 21 D HN 0.387 nan 8.370 nan 0.000 0.465 22 D N -0.272 120.129 120.400 0.002 0.000 2.263 22 D HA -0.072 4.568 4.640 0.000 0.000 0.208 22 D C 1.898 178.198 176.300 0.001 0.000 0.971 22 D CA 0.496 54.497 54.000 0.002 0.000 0.867 22 D CB 0.210 41.012 40.800 0.003 0.000 0.929 22 D HN 0.298 nan 8.370 nan 0.000 0.492 23 L N 0.083 121.307 121.223 0.001 0.000 2.189 23 L HA -0.003 4.337 4.340 0.000 0.000 0.199 23 L C 2.408 179.277 176.870 -0.001 0.000 1.074 23 L CA 0.416 55.256 54.840 -0.001 0.000 0.783 23 L CB -0.054 42.004 42.059 -0.002 0.000 0.955 23 L HN -0.188 nan 8.230 nan 0.000 0.460 24 K N -0.261 120.138 120.400 -0.001 0.000 2.113 24 K HA -0.185 4.135 4.320 0.000 0.000 0.208 24 K C 1.964 178.563 176.600 -0.001 0.000 1.047 24 K CA 2.043 58.329 56.287 -0.002 0.000 0.928 24 K CB -0.208 32.291 32.500 -0.001 0.000 0.716 24 K HN 0.324 nan 8.250 nan 0.000 0.446 25 T N 0.568 115.121 114.554 -0.001 0.000 2.737 25 T HA -0.166 4.184 4.350 0.000 0.000 0.265 25 T C 1.717 176.417 174.700 -0.001 0.000 1.038 25 T CA 1.268 63.368 62.100 -0.000 0.000 1.144 25 T CB -0.150 68.718 68.868 0.000 0.000 0.866 25 T HN 0.378 nan 8.240 nan 0.000 0.434 26 E N 0.542 120.741 120.200 -0.001 0.000 2.085 26 E HA -0.180 4.170 4.350 0.000 0.000 0.194 26 E C 2.149 178.748 176.600 -0.002 0.000 0.994 26 E CA 0.970 57.369 56.400 -0.001 0.000 0.801 26 E CB -0.186 29.513 29.700 -0.001 0.000 0.743 26 E HN 0.273 nan 8.360 nan 0.000 0.453 27 L N 0.996 122.218 121.223 -0.002 0.000 1.994 27 L HA -0.154 4.186 4.340 0.000 0.000 0.208 27 L C 2.340 179.209 176.870 -0.002 0.000 1.071 27 L CA 1.645 56.483 54.840 -0.003 0.000 0.745 27 L CB -0.688 41.369 42.059 -0.003 0.000 0.892 27 L HN 0.306 nan 8.230 nan 0.000 0.431 28 L N -0.309 120.913 121.223 -0.002 0.000 2.046 28 L HA -0.213 4.127 4.340 0.000 0.000 0.208 28 L C 1.983 178.852 176.870 -0.001 0.000 1.077 28 L CA 1.542 56.381 54.840 -0.001 0.000 0.747 28 L CB -0.515 41.544 42.059 -0.001 0.000 0.896 28 L HN 0.420 nan 8.230 nan 0.000 0.432 29 N N 0.018 118.718 118.700 -0.001 0.000 2.573 29 N HA -0.082 4.658 4.740 0.000 0.000 0.187 29 N C 1.400 176.909 175.510 -0.001 0.000 1.107 29 N CA 1.036 54.086 53.050 -0.001 0.000 0.918 29 N CB 0.042 38.529 38.487 -0.000 0.000 0.966 29 N HN 0.510 nan 8.380 nan 0.000 0.448 30 A N 0.926 123.745 122.820 -0.001 0.000 1.920 30 A HA 0.120 4.440 4.320 0.000 0.000 0.209 30 A C 2.167 179.750 177.584 -0.002 0.000 1.229 30 A CA 0.171 52.206 52.037 -0.002 0.000 0.671 30 A CB -0.045 18.953 19.000 -0.002 0.000 0.886 30 A HN 0.057 nan 8.150 nan 0.000 0.461 31 R N -0.030 120.469 120.500 -0.002 0.000 2.193 31 R HA -0.046 4.294 4.340 0.000 0.000 0.229 31 R C 2.229 178.528 176.300 -0.001 0.000 1.110 31 R CA 1.002 57.101 56.100 -0.002 0.000 0.988 31 R CB -0.299 30.000 30.300 -0.002 0.000 0.871 31 R HN 0.513 nan 8.270 nan 0.000 0.458 32 A N 0.408 123.227 122.820 -0.001 0.000 1.897 32 A HA -0.065 4.255 4.320 0.000 0.000 0.215 32 A C 2.243 179.826 177.584 -0.001 0.000 1.181 32 A CA 0.981 53.017 52.037 -0.001 0.000 0.620 32 A CB -0.230 18.770 19.000 -0.001 0.000 0.821 32 A HN 0.100 nan 8.150 nan 0.000 0.443 33 V N -0.019 119.895 119.914 -0.001 0.000 2.427 33 V HA -0.262 3.858 4.120 0.000 0.000 0.248 33 V C 2.632 178.725 176.094 -0.001 0.000 1.051 33 V CA 2.120 64.419 62.300 -0.001 0.000 1.048 33 V CB -0.736 31.087 31.823 -0.001 0.000 0.666 33 V HN 0.752 nan 8.190 nan 0.000 0.456 34 Q N -0.097 119.702 119.800 -0.001 0.000 2.224 34 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 34 Q C 2.203 178.202 176.000 -0.001 0.000 0.970 34 Q CA 1.419 57.221 55.803 -0.001 0.000 0.865 34 Q CB -0.191 28.546 28.738 -0.002 0.000 0.922 34 Q HN 0.649 nan 8.270 nan 0.000 0.445 35 A N 0.345 123.164 122.820 -0.001 0.000 1.969 35 A HA -0.011 4.309 4.320 0.000 0.000 0.218 35 A C 1.964 179.547 177.584 -0.001 0.000 1.169 35 A CA 1.415 53.451 52.037 -0.001 0.000 0.635 35 A CB -0.436 18.563 19.000 -0.001 0.000 0.810 35 A HN 0.449 nan 8.150 nan 0.000 0.445 36 A N -1.248 121.571 122.820 -0.001 0.000 2.379 36 A HA 0.459 4.779 4.320 0.000 0.000 0.236 36 A C 1.397 178.981 177.584 -0.001 0.000 1.272 36 A CA 0.769 52.806 52.037 -0.001 0.000 0.886 36 A CB -1.101 17.898 19.000 -0.001 0.000 0.962 36 A HN 1.842 nan 8.150 nan 0.000 0.504 37 G N -0.149 108.651 108.800 -0.001 0.000 2.359 37 G HA2 0.032 3.992 3.960 0.000 0.000 0.298 37 G HA3 0.032 3.992 3.960 0.000 0.000 0.298 37 G C 0.618 175.517 174.900 -0.001 0.000 1.030 37 G CA 0.323 45.422 45.100 -0.001 0.000 1.149 37 G HN 1.221 nan 8.290 nan 0.000 0.512 38 G N -0.982 107.818 108.800 -0.001 0.000 2.653 38 G HA2 0.690 4.650 3.960 0.000 0.000 0.265 38 G HA3 0.690 4.650 3.960 0.000 0.000 0.265 38 G C 1.004 175.903 174.900 -0.001 0.000 1.237 38 G CA 0.522 45.621 45.100 -0.001 0.000 0.946 38 G HN 1.525 nan 8.290 nan 0.000 0.522 39 A N -0.439 122.381 122.820 -0.001 0.000 2.009 39 A HA 0.372 4.692 4.320 0.000 0.000 0.197 39 A C -0.375 177.208 177.584 -0.000 0.000 1.471 39 A CA 0.376 52.412 52.037 -0.000 0.000 0.973 39 A CB -0.196 18.804 19.000 -0.000 0.000 1.020 39 A HN 0.521 nan 8.150 nan 0.000 0.476 40 P HA 0.131 nan 4.420 nan 0.000 0.259 40 P C -0.615 176.685 177.300 -0.000 0.000 1.480 40 P CA 0.132 63.232 63.100 -0.000 0.000 0.842 40 P CB -0.446 31.254 31.700 -0.000 0.000 1.513 41 E N 1.203 121.402 120.200 -0.001 0.000 2.354 41 E HA 0.166 4.516 4.350 0.000 0.000 0.269 41 E C 0.020 176.619 176.600 -0.001 0.000 1.036 41 E CA -0.189 56.211 56.400 -0.001 0.000 0.876 41 E CB 0.346 30.046 29.700 -0.001 0.000 1.009 41 E HN 0.109 nan 8.360 nan 0.000 0.416 42 N N 3.865 122.564 118.700 -0.002 0.000 2.851 42 N HA 0.151 4.891 4.740 0.000 0.000 0.248 42 N C -2.208 173.300 175.510 -0.003 0.000 1.221 42 N CA -1.478 51.570 53.050 -0.002 0.000 0.847 42 N CB 1.204 39.690 38.487 -0.002 0.000 1.150 42 N HN 0.252 nan 8.380 nan 0.000 0.507 43 P HA -0.121 nan 4.420 nan 0.000 0.218 43 P C 1.394 178.690 177.300 -0.006 0.000 1.146 43 P CA 1.058 64.155 63.100 -0.004 0.000 0.820 43 P CB 0.327 32.025 31.700 -0.004 0.000 0.778 44 G N -1.137 107.659 108.800 -0.006 0.000 2.650 44 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 44 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 44 G C 1.662 176.556 174.900 -0.010 0.000 1.136 44 G CA 0.115 45.210 45.100 -0.008 0.000 0.789 44 G HN 0.231 nan 8.290 nan 0.000 0.536 45 R N -0.190 120.305 120.500 -0.008 0.000 2.074 45 R HA 0.250 4.590 4.340 0.000 0.000 0.218 45 R C 2.294 178.588 176.300 -0.010 0.000 1.137 45 R CA 0.221 56.315 56.100 -0.010 0.000 0.998 45 R CB -0.294 30.002 30.300 -0.007 0.000 0.895 45 R HN 0.300 nan 8.270 nan 0.000 0.442 46 I N 1.725 122.290 120.570 -0.008 0.000 2.502 46 I HA -0.325 3.845 4.170 0.000 0.000 0.258 46 I C 2.166 178.278 176.117 -0.009 0.000 1.172 46 I CA 1.471 62.766 61.300 -0.007 0.000 1.430 46 I CB 0.000 37.997 38.000 -0.005 0.000 1.086 46 I HN 0.222 nan 8.210 nan 0.000 0.440 47 K N 0.492 120.886 120.400 -0.010 0.000 2.020 47 K HA -0.138 4.182 4.320 0.000 0.000 0.206 47 K C 1.909 178.499 176.600 -0.016 0.000 1.038 47 K CA 1.047 57.327 56.287 -0.012 0.000 0.947 47 K CB -0.074 32.419 32.500 -0.011 0.000 0.744 47 K HN 0.183 nan 8.250 nan 0.000 0.442 48 E N 1.213 121.401 120.200 -0.019 0.000 2.267 48 E HA -0.205 4.145 4.350 0.000 0.000 0.197 48 E C 1.996 178.581 176.600 -0.025 0.000 0.998 48 E CA 0.691 57.075 56.400 -0.027 0.000 0.830 48 E CB -0.103 29.578 29.700 -0.033 0.000 0.751 48 E HN 0.396 nan 8.360 nan 0.000 0.491 49 L N 0.400 121.613 121.223 -0.018 0.000 2.072 49 L HA -0.136 4.204 4.340 0.000 0.000 0.205 49 L C 2.594 179.456 176.870 -0.013 0.000 1.079 49 L CA 1.020 55.851 54.840 -0.014 0.000 0.752 49 L CB -0.014 42.039 42.059 -0.010 0.000 0.906 49 L HN 0.030 nan 8.230 nan 0.000 0.436 50 R N -0.275 120.218 120.500 -0.012 0.000 2.081 50 R HA -0.183 4.157 4.340 0.000 0.000 0.235 50 R C 2.271 178.563 176.300 -0.013 0.000 1.131 50 R CA 1.361 57.455 56.100 -0.011 0.000 0.960 50 R CB -0.236 30.059 30.300 -0.010 0.000 0.856 50 R HN 0.348 nan 8.270 nan 0.000 0.436 51 K N 0.384 120.774 120.400 -0.017 0.000 2.057 51 K HA -0.101 4.219 4.320 0.000 0.000 0.207 51 K C 2.214 178.801 176.600 -0.022 0.000 1.049 51 K CA 1.313 57.588 56.287 -0.020 0.000 0.931 51 K CB -0.167 32.317 32.500 -0.027 0.000 0.714 51 K HN 0.139 nan 8.250 nan 0.000 0.440 52 A N 1.910 124.716 122.820 -0.024 0.000 1.851 52 A HA -0.191 4.129 4.320 0.000 0.000 0.216 52 A C 2.119 179.695 177.584 -0.013 0.000 1.195 52 A CA 1.581 53.604 52.037 -0.022 0.000 0.622 52 A CB -0.823 18.164 19.000 -0.021 0.000 0.831 52 A HN 0.219 nan 8.150 nan 0.000 0.444 53 I N -0.127 120.437 120.570 -0.010 0.000 2.399 53 I HA -0.334 3.836 4.170 0.000 0.000 0.254 53 I C 2.832 178.946 176.117 -0.006 0.000 1.146 53 I CA 1.049 62.345 61.300 -0.006 0.000 1.412 53 I CB -0.451 37.546 38.000 -0.006 0.000 1.076 53 I HN 0.403 nan 8.210 nan 0.000 0.432 54 A N 1.174 123.990 122.820 -0.008 0.000 1.854 54 A HA -0.148 4.172 4.320 0.000 0.000 0.214 54 A C 2.439 180.019 177.584 -0.006 0.000 1.192 54 A CA 1.166 53.199 52.037 -0.007 0.000 0.611 54 A CB -0.504 18.491 19.000 -0.008 0.000 0.832 54 A HN 0.275 nan 8.150 nan 0.000 0.442 55 R N -0.389 120.106 120.500 -0.008 0.000 2.096 55 R HA -0.120 4.220 4.340 0.000 0.000 0.240 55 R C 2.002 178.301 176.300 -0.002 0.000 1.139 55 R CA 1.768 57.864 56.100 -0.006 0.000 0.952 55 R CB -0.659 29.636 30.300 -0.010 0.000 0.854 55 R HN 0.549 nan 8.270 nan 0.000 0.436 56 I N 1.029 121.598 120.570 -0.002 0.000 2.335 56 I HA -0.296 3.874 4.170 0.000 0.000 0.251 56 I C 2.092 178.210 176.117 0.001 0.000 1.129 56 I CA 1.465 62.766 61.300 0.001 0.000 1.402 56 I CB -0.175 37.825 38.000 0.001 0.000 1.069 56 I HN 0.198 nan 8.210 nan 0.000 0.424 57 K N -0.216 120.184 120.400 -0.000 0.000 2.228 57 K HA -0.049 4.271 4.320 0.000 0.000 0.202 57 K C 2.038 178.638 176.600 0.000 0.000 1.051 57 K CA 1.263 57.550 56.287 -0.000 0.000 0.960 57 K CB -0.042 32.457 32.500 -0.001 0.000 0.743 57 K HN 0.266 nan 8.250 nan 0.000 0.458 58 T N 1.895 116.449 114.554 -0.000 0.000 2.770 58 T HA -0.040 4.310 4.350 0.000 0.000 0.263 58 T C 1.829 176.530 174.700 0.002 0.000 1.039 58 T CA 0.836 62.937 62.100 0.000 0.000 1.142 58 T CB -0.008 68.859 68.868 -0.000 0.000 0.868 58 T HN 0.047 nan 8.240 nan 0.000 0.435 59 I N 1.698 122.270 120.570 0.003 0.000 2.179 59 I HA -0.153 4.017 4.170 0.000 0.000 0.242 59 I C 2.506 178.625 176.117 0.004 0.000 1.088 59 I CA 1.420 62.723 61.300 0.005 0.000 1.357 59 I CB -1.491 36.513 38.000 0.007 0.000 1.051 59 I HN 0.360 nan 8.210 nan 0.000 0.409 60 Q N 0.809 120.611 119.800 0.003 0.000 2.152 60 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 60 Q C 2.356 178.357 176.000 0.002 0.000 0.985 60 Q CA 1.729 57.533 55.803 0.003 0.000 0.863 60 Q CB -0.413 28.326 28.738 0.002 0.000 0.904 60 Q HN 0.674 nan 8.270 nan 0.000 0.422 61 G N 0.815 109.616 108.800 0.002 0.000 2.404 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 61 G C 1.053 175.954 174.900 0.002 0.000 1.174 61 G CA 0.651 45.752 45.100 0.002 0.000 0.780 61 G HN 0.310 nan 8.290 nan 0.000 0.537 62 E N 0.571 120.772 120.200 0.002 0.000 2.012 62 E HA -0.109 4.241 4.350 0.000 0.000 0.197 62 E C 2.143 178.745 176.600 0.003 0.000 1.007 62 E CA 1.032 57.434 56.400 0.003 0.000 0.816 62 E CB -0.104 29.598 29.700 0.004 0.000 0.762 62 E HN 0.274 nan 8.360 nan 0.000 0.451 63 E N 0.115 120.317 120.200 0.003 0.000 2.533 63 E HA -0.011 4.339 4.350 0.000 0.000 0.201 63 E C 0.441 177.042 176.600 0.003 0.000 1.097 63 E CA 0.653 57.055 56.400 0.003 0.000 0.887 63 E CB -0.204 29.498 29.700 0.004 0.000 0.855 63 E HN 0.402 nan 8.360 nan 0.000 0.540 64 G N 2.871 111.672 108.800 0.002 0.000 2.415 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.283 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.283 64 G C -0.359 174.542 174.900 0.002 0.000 1.014 64 G CA 0.379 45.480 45.100 0.002 0.000 1.323 64 G HN 0.287 nan 8.290 nan 0.000 0.502 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