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 1yhq_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 0.000 174.532 174.700 -0.279 0.000 1.109 1 T CA 0.000 61.969 62.100 -0.219 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 2 V N 2.095 121.947 119.914 -0.104 0.000 2.332 2 V HA 0.137 4.257 4.120 0.000 0.000 0.248 2 V C 1.482 177.583 176.094 0.011 0.000 1.055 2 V CA 1.848 64.144 62.300 -0.006 0.000 1.038 2 V CB -0.595 31.233 31.823 0.008 0.000 0.651 2 V HN 0.557 nan 8.190 nan 0.000 0.450 3 L N 0.677 121.859 121.223 -0.070 0.000 2.259 3 L HA 0.456 4.796 4.340 0.000 0.000 0.288 3 L C -0.194 176.622 176.870 -0.089 0.000 1.051 3 L CA -0.262 54.569 54.840 -0.015 0.000 0.824 3 L CB 0.064 42.116 42.059 -0.012 0.000 1.206 3 L HN 0.279 nan 8.230 nan 0.000 0.429 4 H N 2.198 121.268 119.070 -0.000 0.000 2.508 4 H HA 0.286 4.842 4.556 -0.000 0.000 0.358 4 H C 1.245 176.573 175.328 -0.000 0.000 1.212 4 H CA -0.331 55.717 56.048 -0.000 0.000 1.356 4 H CB 1.082 30.843 29.762 -0.000 0.000 1.525 4 H HN 0.390 nan 8.280 nan 0.000 0.578 5 V N 0.826 120.811 119.914 0.119 0.000 2.343 5 V HA -0.278 3.842 4.120 0.000 0.000 0.247 5 V C 2.190 178.320 176.094 0.060 0.000 1.051 5 V CA 1.823 64.161 62.300 0.064 0.000 1.036 5 V CB -0.552 31.299 31.823 0.046 0.000 0.654 5 V HN 0.725 nan 8.190 nan 0.000 0.451 6 Q N -0.080 119.761 119.800 0.068 0.000 2.014 6 Q HA -0.293 4.047 4.340 0.000 0.000 0.207 6 Q C 2.332 178.353 176.000 0.035 0.000 0.993 6 Q CA 2.315 58.141 55.803 0.038 0.000 0.850 6 Q CB -0.295 28.455 28.738 0.020 0.000 0.916 6 Q HN 0.727 nan 8.270 nan 0.000 0.417 7 E N 0.202 120.433 120.200 0.051 0.000 2.147 7 E HA -0.221 4.129 4.350 0.000 0.000 0.199 7 E C 1.930 178.550 176.600 0.033 0.000 1.005 7 E CA 1.135 57.560 56.400 0.042 0.000 0.810 7 E CB -0.239 29.501 29.700 0.067 0.000 0.736 7 E HN 0.446 nan 8.360 nan 0.000 0.460 8 I N 0.514 121.105 120.570 0.036 0.000 2.406 8 I HA -0.174 3.996 4.170 0.000 0.000 0.249 8 I C 2.416 178.543 176.117 0.017 0.000 1.122 8 I CA 0.760 62.074 61.300 0.023 0.000 1.431 8 I CB -0.165 37.847 38.000 0.021 0.000 1.087 8 I HN 0.005 nan 8.210 nan 0.000 0.424 9 R N 0.561 121.072 120.500 0.018 0.000 2.189 9 R HA -0.088 4.252 4.340 0.000 0.000 0.218 9 R C 1.234 177.540 176.300 0.011 0.000 1.074 9 R CA 0.865 56.973 56.100 0.013 0.000 0.991 9 R CB -0.174 30.134 30.300 0.013 0.000 0.883 9 R HN 0.360 nan 8.270 nan 0.000 0.457 10 D N 0.340 120.747 120.400 0.012 0.000 2.323 10 D HA 0.016 4.656 4.640 0.000 0.000 0.209 10 D C 0.849 177.153 176.300 0.008 0.000 0.973 10 D CA 0.618 54.623 54.000 0.008 0.000 0.874 10 D CB 0.187 40.991 40.800 0.007 0.000 0.930 10 D HN 0.131 nan 8.370 nan 0.000 0.521 11 M N 0.136 119.742 119.600 0.009 0.000 2.232 11 M HA 0.036 4.516 4.480 0.000 0.000 0.321 11 M C 0.944 177.248 176.300 0.006 0.000 1.101 11 M CA 0.420 55.725 55.300 0.008 0.000 1.181 11 M CB 0.837 33.442 32.600 0.009 0.000 1.432 11 M HN -0.240 nan 8.290 nan 0.000 0.457 12 T N 0.632 115.189 114.554 0.005 0.000 2.874 12 T HA 0.230 4.580 4.350 0.000 0.000 0.281 12 T C -1.836 172.867 174.700 0.004 0.000 0.994 12 T CA -1.900 60.203 62.100 0.004 0.000 1.015 12 T CB 0.954 69.824 68.868 0.003 0.000 1.028 12 T HN 0.375 nan 8.240 nan 0.000 0.523 13 P HA -0.041 nan 4.420 nan 0.000 0.216 13 P C 0.910 178.212 177.300 0.003 0.000 1.150 13 P CA 1.103 64.205 63.100 0.003 0.000 0.843 13 P CB 0.040 31.742 31.700 0.003 0.000 0.787 14 A N -0.611 122.210 122.820 0.003 0.000 2.067 14 A HA -0.129 4.191 4.320 0.000 0.000 0.217 14 A C 2.013 179.599 177.584 0.003 0.000 1.156 14 A CA 1.151 53.189 52.037 0.003 0.000 0.683 14 A CB -0.817 18.184 19.000 0.002 0.000 0.808 14 A HN 0.173 nan 8.150 nan 0.000 0.455 15 E N -0.355 119.847 120.200 0.004 0.000 2.216 15 E HA -0.075 4.275 4.350 0.000 0.000 0.192 15 E C 2.169 178.772 176.600 0.005 0.000 0.988 15 E CA 0.482 56.885 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 0.516 nan 8.360 nan 0.000 0.479 16 R N 0.899 121.402 120.500 0.005 0.000 2.090 16 R HA -0.066 4.274 4.340 0.000 0.000 0.228 16 R C 2.072 178.374 176.300 0.003 0.000 1.110 16 R CA 0.882 56.985 56.100 0.005 0.000 0.973 16 R CB -0.094 30.209 30.300 0.005 0.000 0.869 16 R HN 0.216 nan 8.270 nan 0.000 0.440 17 E N 1.007 121.209 120.200 0.003 0.000 2.047 17 E HA -0.150 4.200 4.350 0.000 0.000 0.191 17 E C 2.120 178.721 176.600 0.002 0.000 0.987 17 E CA 1.219 57.620 56.400 0.002 0.000 0.799 17 E CB -0.121 29.580 29.700 0.002 0.000 0.752 17 E HN 0.306 nan 8.360 nan 0.000 0.449 18 A N 1.661 124.482 122.820 0.002 0.000 1.902 18 A HA -0.239 4.081 4.320 0.000 0.000 0.217 18 A C 2.101 179.687 177.584 0.003 0.000 1.181 18 A CA 1.855 53.893 52.037 0.002 0.000 0.623 18 A CB -0.421 18.581 19.000 0.003 0.000 0.818 18 A HN 0.149 nan 8.150 nan 0.000 0.443 19 E N -0.338 119.864 120.200 0.003 0.000 2.106 19 E HA -0.146 4.204 4.350 0.000 0.000 0.192 19 E C 1.733 178.334 176.600 0.002 0.000 0.984 19 E CA 1.088 57.491 56.400 0.004 0.000 0.806 19 E CB -0.402 29.301 29.700 0.005 0.000 0.750 19 E HN 0.392 nan 8.360 nan 0.000 0.458 20 L N 1.009 122.233 121.223 0.002 0.000 1.994 20 L HA -0.158 4.182 4.340 0.000 0.000 0.208 20 L C 1.679 178.549 176.870 0.000 0.000 1.071 20 L CA 2.199 57.039 54.840 0.001 0.000 0.745 20 L CB -0.773 41.286 42.059 0.001 0.000 0.892 20 L HN 0.125 nan 8.230 nan 0.000 0.431 21 D N -0.416 119.984 120.400 0.001 0.000 2.182 21 D HA -0.199 4.441 4.640 0.000 0.000 0.201 21 D C 1.723 178.023 176.300 0.000 0.000 0.986 21 D CA 1.422 55.422 54.000 0.000 0.000 0.847 21 D CB -0.068 40.733 40.800 0.001 0.000 0.942 21 D HN 0.474 nan 8.370 nan 0.000 0.467 22 D N 0.474 120.874 120.400 0.001 0.000 2.084 22 D HA -0.077 4.563 4.640 0.000 0.000 0.196 22 D C 2.490 178.790 176.300 0.000 0.000 0.985 22 D CA 0.385 54.385 54.000 0.001 0.000 0.826 22 D CB -0.219 40.582 40.800 0.002 0.000 0.978 22 D HN 0.229 nan 8.370 nan 0.000 0.456 23 L N 0.852 122.074 121.223 -0.000 0.000 2.012 23 L HA -0.182 4.158 4.340 0.000 0.000 0.210 23 L C 2.506 179.375 176.870 -0.002 0.000 1.073 23 L CA 1.204 56.043 54.840 -0.002 0.000 0.748 23 L CB -0.334 41.724 42.059 -0.003 0.000 0.891 23 L HN -0.024 nan 8.230 nan 0.000 0.431 24 K N -0.614 119.785 120.400 -0.002 0.000 2.113 24 K HA -0.178 4.142 4.320 0.000 0.000 0.208 24 K C 2.043 178.642 176.600 -0.002 0.000 1.047 24 K CA 1.925 58.211 56.287 -0.002 0.000 0.928 24 K CB -0.278 32.221 32.500 -0.001 0.000 0.716 24 K HN 0.340 nan 8.250 nan 0.000 0.446 25 T N 0.689 115.243 114.554 -0.001 0.000 2.812 25 T HA -0.137 4.213 4.350 0.000 0.000 0.264 25 T C 1.714 176.414 174.700 -0.001 0.000 1.042 25 T CA 1.078 63.178 62.100 -0.001 0.000 1.140 25 T CB -0.046 68.822 68.868 -0.000 0.000 0.870 25 T HN 0.353 nan 8.240 nan 0.000 0.445 26 E N 0.389 120.588 120.200 -0.001 0.000 2.077 26 E HA -0.137 4.213 4.350 0.000 0.000 0.193 26 E C 2.131 178.729 176.600 -0.002 0.000 0.989 26 E CA 0.777 57.176 56.400 -0.002 0.000 0.800 26 E CB -0.135 29.564 29.700 -0.002 0.000 0.746 26 E HN 0.241 nan 8.360 nan 0.000 0.452 27 L N 0.771 121.993 121.223 -0.003 0.000 1.994 27 L HA -0.170 4.170 4.340 0.000 0.000 0.208 27 L C 2.320 179.188 176.870 -0.003 0.000 1.071 27 L CA 1.469 56.307 54.840 -0.003 0.000 0.745 27 L CB -0.688 41.369 42.059 -0.004 0.000 0.892 27 L HN 0.250 nan 8.230 nan 0.000 0.431 28 L N -0.070 121.152 121.223 -0.002 0.000 2.046 28 L HA -0.208 4.132 4.340 0.000 0.000 0.208 28 L C 2.220 179.089 176.870 -0.002 0.000 1.077 28 L CA 1.736 56.575 54.840 -0.002 0.000 0.747 28 L CB -0.920 41.138 42.059 -0.001 0.000 0.896 28 L HN 0.395 nan 8.230 nan 0.000 0.432 29 N N -0.368 118.331 118.700 -0.001 0.000 2.309 29 N HA -0.076 4.664 4.740 0.000 0.000 0.182 29 N C 1.738 177.247 175.510 -0.001 0.000 1.018 29 N CA 1.212 54.261 53.050 -0.001 0.000 0.876 29 N CB -0.158 38.329 38.487 -0.001 0.000 0.972 29 N HN 0.514 nan 8.380 nan 0.000 0.434 30 A N 1.456 124.275 122.820 -0.002 0.000 1.872 30 A HA -0.022 4.298 4.320 0.000 0.000 0.214 30 A C 2.212 179.795 177.584 -0.002 0.000 1.187 30 A CA 0.797 52.833 52.037 -0.002 0.000 0.614 30 A CB -0.317 18.681 19.000 -0.003 0.000 0.826 30 A HN 0.160 nan 8.150 nan 0.000 0.442 31 R N -0.412 120.087 120.500 -0.002 0.000 2.193 31 R HA -0.038 4.302 4.340 0.000 0.000 0.229 31 R C 2.281 178.580 176.300 -0.002 0.000 1.110 31 R CA 0.961 57.060 56.100 -0.002 0.000 0.988 31 R CB -0.326 29.973 30.300 -0.002 0.000 0.871 31 R HN 0.532 nan 8.270 nan 0.000 0.458 32 A N 0.399 123.218 122.820 -0.001 0.000 1.874 32 A HA -0.055 4.265 4.320 0.000 0.000 0.214 32 A C 2.241 179.824 177.584 -0.001 0.000 1.189 32 A CA 0.885 52.921 52.037 -0.001 0.000 0.615 32 A CB -0.311 18.688 19.000 -0.001 0.000 0.830 32 A HN 0.096 nan 8.150 nan 0.000 0.443 33 V N 0.214 120.128 119.914 -0.001 0.000 2.490 33 V HA -0.286 3.834 4.120 0.000 0.000 0.250 33 V C 2.664 178.757 176.094 -0.001 0.000 1.061 33 V CA 2.253 64.552 62.300 -0.001 0.000 1.064 33 V CB -0.703 31.119 31.823 -0.001 0.000 0.670 33 V HN 0.763 nan 8.190 nan 0.000 0.461 34 Q N -0.176 119.623 119.800 -0.001 0.000 2.083 34 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 34 Q C 2.263 178.262 176.000 -0.001 0.000 0.969 34 Q CA 1.552 57.354 55.803 -0.002 0.000 0.838 34 Q CB -0.226 28.511 28.738 -0.002 0.000 0.900 34 Q HN 0.623 nan 8.270 nan 0.000 0.436 35 A N 0.562 123.381 122.820 -0.001 0.000 1.972 35 A HA -0.028 4.292 4.320 0.000 0.000 0.219 35 A C 2.008 179.591 177.584 -0.001 0.000 1.169 35 A CA 1.430 53.466 52.037 -0.001 0.000 0.635 35 A CB -0.582 18.417 19.000 -0.001 0.000 0.810 35 A HN 0.471 nan 8.150 nan 0.000 0.446 36 A N -1.523 121.297 122.820 -0.001 0.000 2.302 36 A HA 0.425 4.745 4.320 0.000 0.000 0.219 36 A C 1.777 179.361 177.584 -0.001 0.000 1.243 36 A CA 1.057 53.094 52.037 -0.001 0.000 0.856 36 A CB -1.211 17.788 19.000 -0.001 0.000 0.893 36 A HN 1.801 nan 8.150 nan 0.000 0.491 37 G N -1.092 107.707 108.800 -0.001 0.000 2.196 37 G HA2 -0.164 3.796 3.960 0.000 0.000 0.268 37 G HA3 -0.164 3.796 3.960 0.000 0.000 0.268 37 G C 0.860 175.759 174.900 -0.001 0.000 0.975 37 G CA 0.471 45.570 45.100 -0.001 0.000 0.648 37 G HN 1.589 nan 8.290 nan 0.000 0.538 38 G N -0.173 108.626 108.800 -0.001 0.000 2.225 38 G HA2 0.525 4.485 3.960 0.000 0.000 0.245 38 G HA3 0.525 4.485 3.960 0.000 0.000 0.245 38 G C 0.996 175.895 174.900 -0.001 0.000 1.249 38 G CA 0.626 45.725 45.100 -0.001 0.000 0.919 38 G HN 1.460 nan 8.290 nan 0.000 0.486 39 A N 4.500 127.320 122.820 -0.001 0.000 2.308 39 A HA 0.300 4.620 4.320 0.000 0.000 0.217 39 A C 0.055 177.638 177.584 -0.001 0.000 1.216 39 A CA 0.090 52.127 52.037 -0.001 0.000 0.864 39 A CB 0.026 19.026 19.000 -0.001 0.000 0.902 39 A HN 0.577 nan 8.150 nan 0.000 0.499 40 P HA -0.046 nan 4.420 nan 0.000 0.261 40 P C -0.033 177.266 177.300 -0.001 0.000 1.297 40 P CA 0.242 63.342 63.100 -0.001 0.000 0.757 40 P CB -0.343 31.357 31.700 -0.000 0.000 1.149 41 E N 1.018 121.217 120.200 -0.001 0.000 2.569 41 E HA 0.132 4.482 4.350 0.000 0.000 0.258 41 E C 0.408 177.007 176.600 -0.002 0.000 1.390 41 E CA 0.045 56.444 56.400 -0.002 0.000 1.049 41 E CB 0.114 29.812 29.700 -0.002 0.000 1.009 41 E HN 0.083 nan 8.360 nan 0.000 0.580 42 N N 0.321 119.019 118.700 -0.002 0.000 2.725 42 N HA 0.089 4.829 4.740 0.000 0.000 0.225 42 N C -2.416 173.092 175.510 -0.004 0.000 1.465 42 N CA -0.488 52.560 53.050 -0.003 0.000 0.830 42 N CB 1.070 39.555 38.487 -0.002 0.000 1.460 42 N HN 0.187 nan 8.380 nan 0.000 0.538 43 P HA -0.256 nan 4.420 nan 0.000 0.230 43 P C 1.464 178.760 177.300 -0.006 0.000 1.153 43 P CA 1.824 64.921 63.100 -0.004 0.000 0.891 43 P CB 0.204 31.902 31.700 -0.004 0.000 0.773 44 G N -1.235 107.561 108.800 -0.006 0.000 2.402 44 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 44 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 44 G C 1.644 176.538 174.900 -0.011 0.000 1.162 44 G CA 0.562 45.657 45.100 -0.009 0.000 0.777 44 G HN 0.258 nan 8.290 nan 0.000 0.539 45 R N -0.371 120.124 120.500 -0.009 0.000 2.066 45 R HA 0.094 4.434 4.340 0.000 0.000 0.232 45 R C 2.521 178.816 176.300 -0.010 0.000 1.131 45 R CA 1.067 57.161 56.100 -0.010 0.000 0.955 45 R CB -0.465 29.831 30.300 -0.007 0.000 0.851 45 R HN 0.430 nan 8.270 nan 0.000 0.432 46 I N 1.338 121.903 120.570 -0.008 0.000 2.335 46 I HA -0.325 3.845 4.170 0.000 0.000 0.251 46 I C 2.351 178.463 176.117 -0.009 0.000 1.129 46 I CA 1.507 62.803 61.300 -0.007 0.000 1.402 46 I CB -0.017 37.980 38.000 -0.006 0.000 1.069 46 I HN 0.105 nan 8.210 nan 0.000 0.424 47 K N 0.216 120.610 120.400 -0.010 0.000 2.116 47 K HA -0.136 4.184 4.320 0.000 0.000 0.203 47 K C 1.888 178.479 176.600 -0.015 0.000 1.052 47 K CA 0.893 57.173 56.287 -0.011 0.000 0.952 47 K CB 0.071 32.565 32.500 -0.011 0.000 0.729 47 K HN 0.248 nan 8.250 nan 0.000 0.446 48 E N 1.125 121.314 120.200 -0.017 0.000 2.107 48 E HA -0.115 4.235 4.350 0.000 0.000 0.191 48 E C 2.090 178.677 176.600 -0.022 0.000 0.982 48 E CA 0.642 57.028 56.400 -0.024 0.000 0.809 48 E CB -0.104 29.580 29.700 -0.027 0.000 0.756 48 E HN 0.339 nan 8.360 nan 0.000 0.459 49 L N 0.559 121.772 121.223 -0.016 0.000 2.079 49 L HA -0.204 4.136 4.340 0.000 0.000 0.210 49 L C 2.638 179.501 176.870 -0.012 0.000 1.081 49 L CA 1.273 56.105 54.840 -0.013 0.000 0.752 49 L CB -0.262 41.791 42.059 -0.009 0.000 0.896 49 L HN 0.071 nan 8.230 nan 0.000 0.433 50 R N -0.100 120.393 120.500 -0.012 0.000 2.073 50 R HA -0.159 4.181 4.340 0.000 0.000 0.234 50 R C 2.316 178.608 176.300 -0.012 0.000 1.134 50 R CA 1.268 57.361 56.100 -0.011 0.000 0.952 50 R CB -0.228 30.066 30.300 -0.009 0.000 0.850 50 R HN 0.339 nan 8.270 nan 0.000 0.433 51 K N 0.365 120.756 120.400 -0.016 0.000 2.097 51 K HA -0.056 4.264 4.320 0.000 0.000 0.205 51 K C 2.201 178.789 176.600 -0.020 0.000 1.050 51 K CA 1.194 57.469 56.287 -0.019 0.000 0.938 51 K CB -0.122 32.363 32.500 -0.025 0.000 0.718 51 K HN 0.138 nan 8.250 nan 0.000 0.442 52 A N 1.744 124.551 122.820 -0.023 0.000 1.883 52 A HA -0.175 4.145 4.320 0.000 0.000 0.217 52 A C 2.113 179.690 177.584 -0.013 0.000 1.186 52 A CA 1.395 53.420 52.037 -0.021 0.000 0.624 52 A CB -0.657 18.331 19.000 -0.021 0.000 0.822 52 A HN 0.182 nan 8.150 nan 0.000 0.444 53 I N -0.296 120.268 120.570 -0.010 0.000 2.286 53 I HA -0.295 3.875 4.170 0.000 0.000 0.248 53 I C 2.936 179.049 176.117 -0.006 0.000 1.115 53 I CA 1.042 62.337 61.300 -0.007 0.000 1.392 53 I CB -0.368 37.628 38.000 -0.006 0.000 1.065 53 I HN 0.383 nan 8.210 nan 0.000 0.418 54 A N 0.913 123.729 122.820 -0.008 0.000 1.898 54 A HA -0.174 4.146 4.320 0.000 0.000 0.216 54 A C 2.418 179.999 177.584 -0.006 0.000 1.181 54 A CA 1.276 53.309 52.037 -0.007 0.000 0.620 54 A CB -0.467 18.528 19.000 -0.008 0.000 0.819 54 A HN 0.306 nan 8.150 nan 0.000 0.442 55 R N -0.486 120.009 120.500 -0.008 0.000 2.070 55 R HA -0.051 4.289 4.340 0.000 0.000 0.233 55 R C 2.071 178.370 176.300 -0.002 0.000 1.137 55 R CA 1.628 57.724 56.100 -0.006 0.000 0.945 55 R CB -0.603 29.691 30.300 -0.010 0.000 0.845 55 R HN 0.547 nan 8.270 nan 0.000 0.430 56 I N 1.268 121.837 120.570 -0.002 0.000 2.151 56 I HA -0.331 3.839 4.170 0.000 0.000 0.243 56 I C 2.307 178.424 176.117 0.001 0.000 1.080 56 I CA 1.591 62.892 61.300 0.001 0.000 1.339 56 I CB -0.294 37.706 38.000 0.000 0.000 1.039 56 I HN 0.182 nan 8.210 nan 0.000 0.409 57 K N 0.106 120.506 120.400 -0.001 0.000 2.097 57 K HA -0.143 4.177 4.320 0.000 0.000 0.206 57 K C 2.095 178.695 176.600 0.000 0.000 1.049 57 K CA 1.899 58.186 56.287 -0.000 0.000 0.933 57 K CB -0.294 32.206 32.500 -0.001 0.000 0.717 57 K HN 0.340 nan 8.250 nan 0.000 0.442 58 T N 1.811 116.365 114.554 -0.000 0.000 2.746 58 T HA -0.094 4.256 4.350 0.000 0.000 0.267 58 T C 1.817 176.518 174.700 0.002 0.000 1.039 58 T CA 0.988 63.089 62.100 0.000 0.000 1.142 58 T CB -0.070 68.798 68.868 -0.000 0.000 0.866 58 T HN 0.060 nan 8.240 nan 0.000 0.444 59 I N 1.700 122.272 120.570 0.003 0.000 2.252 59 I HA -0.128 4.042 4.170 0.000 0.000 0.245 59 I C 2.525 178.644 176.117 0.004 0.000 1.102 59 I CA 1.338 62.641 61.300 0.004 0.000 1.385 59 I CB -1.408 36.596 38.000 0.006 0.000 1.064 59 I HN 0.384 nan 8.210 nan 0.000 0.414 60 Q N 0.574 120.375 119.800 0.003 0.000 2.135 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 60 Q C 2.319 178.320 176.000 0.002 0.000 0.981 60 Q CA 1.650 57.455 55.803 0.002 0.000 0.856 60 Q CB -0.405 28.334 28.738 0.002 0.000 0.902 60 Q HN 0.638 nan 8.270 nan 0.000 0.425 61 G N 0.786 109.587 108.800 0.002 0.000 2.394 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 61 G C 1.097 175.998 174.900 0.002 0.000 1.176 61 G CA 0.457 45.558 45.100 0.001 0.000 0.786 61 G HN 0.275 nan 8.290 nan 0.000 0.533 62 E N 0.406 120.608 120.200 0.002 0.000 2.038 62 E HA -0.121 4.229 4.350 0.000 0.000 0.195 62 E C 2.312 178.913 176.600 0.003 0.000 1.000 62 E CA 1.100 57.502 56.400 0.003 0.000 0.803 62 E CB -0.003 29.699 29.700 0.003 0.000 0.750 62 E HN 0.307 nan 8.360 nan 0.000 0.448 63 E N -0.687 119.515 120.200 0.003 0.000 2.478 63 E HA -0.045 4.305 4.350 0.000 0.000 0.198 63 E C 1.150 177.752 176.600 0.002 0.000 1.046 63 E CA 0.785 57.187 56.400 0.003 0.000 0.870 63 E CB 0.360 30.062 29.700 0.004 0.000 0.818 63 E HN 0.447 nan 8.360 nan 0.000 0.527 64 G N 1.579 110.380 108.800 0.002 0.000 2.136 64 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 64 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 64 G C -0.266 174.635 174.900 0.002 0.000 0.989 64 G CA 0.370 45.471 45.100 0.002 0.000 0.682 64 G HN 0.387 nan 8.290 nan 0.000 0.522 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