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 1vqn_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 0.000 174.539 174.700 -0.269 0.000 1.109 1 T CA 0.000 61.959 62.100 -0.235 0.000 1.349 1 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 2 V N 1.758 121.629 119.914 -0.072 0.000 2.353 2 V HA -0.049 4.071 4.120 0.000 0.000 0.260 2 V C 1.462 177.601 176.094 0.075 0.000 1.091 2 V CA 2.209 64.528 62.300 0.032 0.000 1.088 2 V CB -0.855 30.982 31.823 0.023 0.000 0.672 2 V HN 0.572 nan 8.190 nan 0.000 0.455 3 L N -0.123 121.087 121.223 -0.022 0.000 2.287 3 L HA 0.550 4.890 4.340 0.000 0.000 0.287 3 L C -0.357 176.479 176.870 -0.056 0.000 1.022 3 L CA -0.270 54.590 54.840 0.033 0.000 0.814 3 L CB 0.886 42.950 42.059 0.008 0.000 1.217 3 L HN 0.246 nan 8.230 nan 0.000 0.420 4 H N 2.301 121.371 119.070 -0.000 0.000 2.544 4 H HA 0.404 4.960 4.556 -0.000 0.000 0.342 4 H C 1.092 176.420 175.328 -0.000 0.000 1.185 4 H CA -0.585 55.463 56.048 -0.000 0.000 1.264 4 H CB 1.312 31.074 29.762 -0.000 0.000 1.607 4 H HN 0.375 nan 8.280 nan 0.000 0.550 5 V N 0.603 120.590 119.914 0.122 0.000 2.295 5 V HA -0.272 3.848 4.120 0.000 0.000 0.246 5 V C 2.098 178.228 176.094 0.059 0.000 1.049 5 V CA 1.850 64.189 62.300 0.065 0.000 1.024 5 V CB -0.526 31.325 31.823 0.046 0.000 0.648 5 V HN 0.709 nan 8.190 nan 0.000 0.447 6 Q N -0.040 119.799 119.800 0.066 0.000 1.985 6 Q HA -0.293 4.047 4.340 0.000 0.000 0.207 6 Q C 2.307 178.326 176.000 0.032 0.000 0.996 6 Q CA 2.307 58.132 55.803 0.036 0.000 0.851 6 Q CB -0.353 28.396 28.738 0.018 0.000 0.921 6 Q HN 0.724 nan 8.270 nan 0.000 0.418 7 E N 0.443 120.669 120.200 0.042 0.000 2.136 7 E HA -0.243 4.107 4.350 0.000 0.000 0.202 7 E C 1.995 178.614 176.600 0.031 0.000 1.019 7 E CA 1.408 57.829 56.400 0.035 0.000 0.819 7 E CB -0.379 29.355 29.700 0.056 0.000 0.739 7 E HN 0.424 nan 8.360 nan 0.000 0.458 8 I N 0.575 121.168 120.570 0.037 0.000 2.252 8 I HA -0.234 3.936 4.170 0.000 0.000 0.245 8 I C 2.512 178.640 176.117 0.018 0.000 1.102 8 I CA 1.075 62.390 61.300 0.025 0.000 1.385 8 I CB -0.262 37.752 38.000 0.024 0.000 1.064 8 I HN 0.037 nan 8.210 nan 0.000 0.414 9 R N 0.498 121.009 120.500 0.019 0.000 2.148 9 R HA -0.100 4.240 4.340 0.000 0.000 0.223 9 R C 1.425 177.731 176.300 0.010 0.000 1.088 9 R CA 0.914 57.022 56.100 0.013 0.000 0.985 9 R CB -0.193 30.115 30.300 0.013 0.000 0.880 9 R HN 0.358 nan 8.270 nan 0.000 0.451 10 D N 0.422 120.828 120.400 0.011 0.000 2.317 10 D HA -0.017 4.623 4.640 0.000 0.000 0.211 10 D C 0.752 177.056 176.300 0.007 0.000 0.966 10 D CA 0.823 54.828 54.000 0.007 0.000 0.876 10 D CB 0.153 40.956 40.800 0.006 0.000 0.927 10 D HN 0.166 nan 8.370 nan 0.000 0.519 11 M N -0.096 119.509 119.600 0.009 0.000 2.228 11 M HA 0.085 4.565 4.480 0.000 0.000 0.326 11 M C 0.976 177.280 176.300 0.006 0.000 1.122 11 M CA 0.158 55.462 55.300 0.008 0.000 1.161 11 M CB 1.071 33.677 32.600 0.009 0.000 1.437 11 M HN -0.266 nan 8.290 nan 0.000 0.465 12 T N 0.354 114.911 114.554 0.005 0.000 2.824 12 T HA 0.234 4.584 4.350 0.000 0.000 0.277 12 T C -1.857 172.846 174.700 0.004 0.000 0.975 12 T CA -1.845 60.258 62.100 0.004 0.000 0.966 12 T CB 0.775 69.645 68.868 0.003 0.000 1.054 12 T HN 0.376 nan 8.240 nan 0.000 0.533 13 P HA 0.011 nan 4.420 nan 0.000 0.216 13 P C 1.058 178.360 177.300 0.003 0.000 1.150 13 P CA 1.188 64.290 63.100 0.003 0.000 0.837 13 P CB -0.058 31.644 31.700 0.003 0.000 0.786 14 A N -0.200 122.622 122.820 0.003 0.000 1.969 14 A HA -0.204 4.116 4.320 0.000 0.000 0.218 14 A C 2.038 179.624 177.584 0.003 0.000 1.169 14 A CA 1.487 53.526 52.037 0.003 0.000 0.635 14 A CB -1.010 17.991 19.000 0.002 0.000 0.810 14 A HN 0.208 nan 8.150 nan 0.000 0.445 15 E N -0.419 119.783 120.200 0.004 0.000 2.152 15 E HA -0.115 4.235 4.350 0.000 0.000 0.192 15 E C 2.248 178.852 176.600 0.005 0.000 0.983 15 E CA 0.687 57.090 56.400 0.005 0.000 0.818 15 E CB -0.129 29.574 29.700 0.005 0.000 0.758 15 E HN 0.527 nan 8.360 nan 0.000 0.467 16 R N 1.042 121.545 120.500 0.005 0.000 2.075 16 R HA -0.099 4.241 4.340 0.000 0.000 0.232 16 R C 2.107 178.409 176.300 0.004 0.000 1.126 16 R CA 1.063 57.166 56.100 0.005 0.000 0.963 16 R CB -0.190 30.113 30.300 0.005 0.000 0.858 16 R HN 0.267 nan 8.270 nan 0.000 0.435 17 E N 0.808 121.010 120.200 0.003 0.000 2.072 17 E HA -0.128 4.222 4.350 0.000 0.000 0.191 17 E C 2.079 178.681 176.600 0.003 0.000 0.985 17 E CA 1.048 57.449 56.400 0.003 0.000 0.801 17 E CB -0.070 29.631 29.700 0.002 0.000 0.750 17 E HN 0.323 nan 8.360 nan 0.000 0.452 18 A N 1.563 124.385 122.820 0.003 0.000 1.902 18 A HA -0.229 4.091 4.320 0.000 0.000 0.217 18 A C 2.086 179.672 177.584 0.003 0.000 1.181 18 A CA 1.685 53.724 52.037 0.003 0.000 0.623 18 A CB -0.369 18.633 19.000 0.003 0.000 0.818 18 A HN 0.124 nan 8.150 nan 0.000 0.443 19 E N -0.255 119.947 120.200 0.004 0.000 2.110 19 E HA -0.164 4.186 4.350 0.000 0.000 0.193 19 E C 1.751 178.353 176.600 0.004 0.000 0.988 19 E CA 1.210 57.613 56.400 0.005 0.000 0.804 19 E CB -0.404 29.300 29.700 0.007 0.000 0.745 19 E HN 0.404 nan 8.360 nan 0.000 0.458 20 L N 0.948 122.172 121.223 0.003 0.000 1.976 20 L HA -0.163 4.177 4.340 0.000 0.000 0.209 20 L C 1.684 178.554 176.870 0.001 0.000 1.071 20 L CA 2.238 57.079 54.840 0.002 0.000 0.746 20 L CB -0.789 41.271 42.059 0.001 0.000 0.890 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 D N -0.338 120.062 120.400 0.001 0.000 2.149 21 D HA -0.210 4.430 4.640 0.000 0.000 0.198 21 D C 1.793 178.093 176.300 0.001 0.000 0.990 21 D CA 1.520 55.520 54.000 0.001 0.000 0.839 21 D CB -0.152 40.648 40.800 0.001 0.000 0.948 21 D HN 0.484 nan 8.370 nan 0.000 0.460 22 D N 0.405 120.806 120.400 0.002 0.000 2.097 22 D HA -0.090 4.550 4.640 0.000 0.000 0.195 22 D C 2.453 178.754 176.300 0.001 0.000 0.989 22 D CA 0.450 54.451 54.000 0.002 0.000 0.827 22 D CB -0.094 40.707 40.800 0.003 0.000 0.966 22 D HN 0.240 nan 8.370 nan 0.000 0.456 23 L N 0.780 122.004 121.223 0.001 0.000 2.027 23 L HA -0.147 4.193 4.340 0.000 0.000 0.206 23 L C 2.511 179.381 176.870 -0.001 0.000 1.074 23 L CA 1.047 55.886 54.840 -0.000 0.000 0.745 23 L CB -0.276 41.782 42.059 -0.001 0.000 0.898 23 L HN -0.058 nan 8.230 nan 0.000 0.433 24 K N -0.535 119.865 120.400 -0.001 0.000 2.113 24 K HA -0.178 4.142 4.320 0.000 0.000 0.208 24 K C 2.039 178.638 176.600 -0.001 0.000 1.047 24 K CA 1.912 58.198 56.287 -0.001 0.000 0.928 24 K CB -0.291 32.209 32.500 -0.001 0.000 0.716 24 K HN 0.330 nan 8.250 nan 0.000 0.446 25 T N 0.759 115.313 114.554 -0.000 0.000 2.777 25 T HA -0.150 4.200 4.350 0.000 0.000 0.266 25 T C 1.736 176.435 174.700 -0.000 0.000 1.040 25 T CA 1.148 63.248 62.100 -0.000 0.000 1.141 25 T CB -0.077 68.791 68.868 0.000 0.000 0.868 25 T HN 0.357 nan 8.240 nan 0.000 0.444 26 E N 0.402 120.602 120.200 -0.000 0.000 2.085 26 E HA -0.151 4.199 4.350 0.000 0.000 0.194 26 E C 2.168 178.767 176.600 -0.001 0.000 0.994 26 E CA 0.900 57.300 56.400 -0.000 0.000 0.801 26 E CB -0.158 29.542 29.700 -0.000 0.000 0.743 26 E HN 0.242 nan 8.360 nan 0.000 0.453 27 L N 0.879 122.101 121.223 -0.002 0.000 1.989 27 L HA -0.173 4.167 4.340 0.000 0.000 0.211 27 L C 2.349 179.218 176.870 -0.002 0.000 1.071 27 L CA 1.480 56.319 54.840 -0.002 0.000 0.749 27 L CB -0.727 41.331 42.059 -0.003 0.000 0.890 27 L HN 0.264 nan 8.230 nan 0.000 0.431 28 L N -0.029 121.193 121.223 -0.001 0.000 2.127 28 L HA -0.213 4.127 4.340 0.000 0.000 0.211 28 L C 2.133 179.003 176.870 -0.001 0.000 1.089 28 L CA 1.761 56.600 54.840 -0.001 0.000 0.757 28 L CB -0.910 41.148 42.059 -0.001 0.000 0.899 28 L HN 0.423 nan 8.230 nan 0.000 0.434 29 N N -0.526 118.173 118.700 -0.001 0.000 2.376 29 N HA 0.007 4.747 4.740 0.000 0.000 0.177 29 N C 1.777 177.287 175.510 -0.001 0.000 1.024 29 N CA 1.091 54.140 53.050 -0.001 0.000 0.893 29 N CB -0.126 38.361 38.487 -0.000 0.000 0.980 29 N HN 0.480 nan 8.380 nan 0.000 0.439 30 A N 1.698 124.518 122.820 -0.001 0.000 1.873 30 A HA -0.057 4.263 4.320 0.000 0.000 0.215 30 A C 2.241 179.824 177.584 -0.002 0.000 1.186 30 A CA 0.948 52.984 52.037 -0.002 0.000 0.616 30 A CB -0.375 18.623 19.000 -0.002 0.000 0.823 30 A HN 0.160 nan 8.150 nan 0.000 0.442 31 R N -0.459 120.040 120.500 -0.002 0.000 2.120 31 R HA -0.065 4.275 4.340 0.000 0.000 0.234 31 R C 2.361 178.660 176.300 -0.001 0.000 1.123 31 R CA 1.079 57.178 56.100 -0.002 0.000 0.975 31 R CB -0.386 29.913 30.300 -0.002 0.000 0.866 31 R HN 0.530 nan 8.270 nan 0.000 0.446 32 A N 0.426 123.245 122.820 -0.001 0.000 1.898 32 A HA -0.086 4.234 4.320 0.000 0.000 0.216 32 A C 2.271 179.855 177.584 -0.001 0.000 1.181 32 A CA 1.165 53.202 52.037 -0.001 0.000 0.620 32 A CB -0.367 18.632 19.000 -0.001 0.000 0.819 32 A HN 0.111 nan 8.150 nan 0.000 0.442 33 V N 0.018 119.932 119.914 -0.001 0.000 2.427 33 V HA -0.290 3.830 4.120 0.000 0.000 0.248 33 V C 2.671 178.765 176.094 -0.001 0.000 1.051 33 V CA 2.241 64.540 62.300 -0.001 0.000 1.048 33 V CB -0.777 31.045 31.823 -0.001 0.000 0.666 33 V HN 0.771 nan 8.190 nan 0.000 0.456 34 Q N -0.100 119.699 119.800 -0.001 0.000 2.119 34 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 34 Q C 2.219 178.219 176.000 -0.001 0.000 0.972 34 Q CA 1.615 57.417 55.803 -0.001 0.000 0.847 34 Q CB -0.230 28.507 28.738 -0.002 0.000 0.903 34 Q HN 0.633 nan 8.270 nan 0.000 0.433 35 A N 0.471 123.290 122.820 -0.001 0.000 1.930 35 A HA 0.022 4.342 4.320 0.000 0.000 0.217 35 A C 2.059 179.642 177.584 -0.001 0.000 1.175 35 A CA 1.300 53.336 52.037 -0.001 0.000 0.627 35 A CB -0.605 18.395 19.000 -0.001 0.000 0.815 35 A HN 0.472 nan 8.150 nan 0.000 0.443 36 A N -1.195 121.625 122.820 -0.001 0.000 2.259 36 A HA 0.411 4.731 4.320 0.000 0.000 0.208 36 A C 1.672 179.255 177.584 -0.001 0.000 1.201 36 A CA 1.017 53.054 52.037 -0.001 0.000 0.824 36 A CB -1.294 17.706 19.000 -0.000 0.000 0.838 36 A HN 1.832 nan 8.150 nan 0.000 0.485 37 G N -1.004 107.795 108.800 -0.001 0.000 2.225 37 G HA2 -0.093 3.867 3.960 0.000 0.000 0.267 37 G HA3 -0.093 3.867 3.960 0.000 0.000 0.267 37 G C 0.664 175.564 174.900 -0.001 0.000 1.024 37 G CA 0.372 45.471 45.100 -0.001 0.000 0.784 37 G HN 1.400 nan 8.290 nan 0.000 0.507 38 G N -1.272 107.527 108.800 -0.001 0.000 2.442 38 G HA2 0.628 4.588 3.960 0.000 0.000 0.249 38 G HA3 0.628 4.588 3.960 0.000 0.000 0.249 38 G C 0.966 175.866 174.900 -0.001 0.000 1.263 38 G CA 0.391 45.491 45.100 -0.001 0.000 0.846 38 G HN 1.319 nan 8.290 nan 0.000 0.555 39 A N 3.324 126.144 122.820 -0.001 0.000 2.115 39 A HA 0.293 4.613 4.320 0.000 0.000 0.211 39 A C 0.094 177.678 177.584 -0.000 0.000 1.169 39 A CA 0.264 52.301 52.037 -0.001 0.000 0.787 39 A CB -0.139 18.860 19.000 -0.000 0.000 0.858 39 A HN 0.554 nan 8.150 nan 0.000 0.474 40 P HA -0.027 nan 4.420 nan 0.000 0.274 40 P C -0.182 177.118 177.300 -0.000 0.000 1.370 40 P CA 0.265 63.365 63.100 -0.000 0.000 0.760 40 P CB -0.471 31.229 31.700 -0.000 0.000 1.308 41 E N 0.985 121.185 120.200 -0.001 0.000 2.421 41 E HA 0.195 4.545 4.350 0.000 0.000 0.253 41 E C 0.308 176.907 176.600 -0.001 0.000 1.277 41 E CA -0.215 56.184 56.400 -0.001 0.000 0.968 41 E CB 0.234 29.933 29.700 -0.001 0.000 1.040 41 E HN 0.095 nan 8.360 nan 0.000 0.512 42 N N 0.845 119.544 118.700 -0.002 0.000 2.732 42 N HA 0.121 4.861 4.740 0.000 0.000 0.235 42 N C -2.390 173.118 175.510 -0.003 0.000 1.466 42 N CA -0.774 52.275 53.050 -0.002 0.000 0.751 42 N CB 1.283 39.770 38.487 -0.002 0.000 1.317 42 N HN 0.185 nan 8.380 nan 0.000 0.525 43 P HA -0.235 nan 4.420 nan 0.000 0.223 43 P C 1.470 178.767 177.300 -0.005 0.000 1.153 43 P CA 1.562 64.660 63.100 -0.004 0.000 0.853 43 P CB 0.324 32.022 31.700 -0.003 0.000 0.777 44 G N -0.686 108.110 108.800 -0.006 0.000 2.414 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 44 G C 1.627 176.521 174.900 -0.010 0.000 1.188 44 G CA 0.585 45.680 45.100 -0.008 0.000 0.783 44 G HN 0.221 nan 8.290 nan 0.000 0.537 45 R N -0.244 120.251 120.500 -0.008 0.000 2.083 45 R HA 0.003 4.343 4.340 0.000 0.000 0.237 45 R C 2.566 178.861 176.300 -0.009 0.000 1.137 45 R CA 1.250 57.344 56.100 -0.009 0.000 0.951 45 R CB -0.631 29.666 30.300 -0.006 0.000 0.851 45 R HN 0.425 nan 8.270 nan 0.000 0.434 46 I N 1.361 121.927 120.570 -0.007 0.000 2.399 46 I HA -0.346 3.824 4.170 0.000 0.000 0.254 46 I C 2.380 178.492 176.117 -0.008 0.000 1.146 46 I CA 1.503 62.799 61.300 -0.006 0.000 1.412 46 I CB -0.011 37.986 38.000 -0.005 0.000 1.076 46 I HN 0.137 nan 8.210 nan 0.000 0.432 47 K N 0.059 120.454 120.400 -0.009 0.000 2.166 47 K HA -0.109 4.211 4.320 0.000 0.000 0.201 47 K C 1.914 178.505 176.600 -0.014 0.000 1.052 47 K CA 0.640 56.920 56.287 -0.011 0.000 0.969 47 K CB 0.092 32.585 32.500 -0.011 0.000 0.761 47 K HN 0.202 nan 8.250 nan 0.000 0.459 48 E N 1.328 121.518 120.200 -0.017 0.000 2.047 48 E HA -0.138 4.212 4.350 0.000 0.000 0.191 48 E C 2.113 178.701 176.600 -0.020 0.000 0.987 48 E CA 0.819 57.205 56.400 -0.023 0.000 0.799 48 E CB -0.223 29.462 29.700 -0.025 0.000 0.752 48 E HN 0.322 nan 8.360 nan 0.000 0.449 49 L N 0.600 121.814 121.223 -0.014 0.000 2.043 49 L HA -0.240 4.100 4.340 0.000 0.000 0.212 49 L C 2.649 179.513 176.870 -0.011 0.000 1.075 49 L CA 1.452 56.285 54.840 -0.011 0.000 0.752 49 L CB -0.394 41.660 42.059 -0.008 0.000 0.891 49 L HN 0.081 nan 8.230 nan 0.000 0.432 50 R N -0.089 120.405 120.500 -0.011 0.000 2.066 50 R HA -0.137 4.203 4.340 0.000 0.000 0.232 50 R C 2.350 178.643 176.300 -0.012 0.000 1.131 50 R CA 1.161 57.256 56.100 -0.010 0.000 0.955 50 R CB -0.252 30.042 30.300 -0.009 0.000 0.851 50 R HN 0.335 nan 8.270 nan 0.000 0.432 51 K N 0.567 120.957 120.400 -0.016 0.000 2.026 51 K HA -0.097 4.223 4.320 0.000 0.000 0.208 51 K C 2.243 178.831 176.600 -0.020 0.000 1.048 51 K CA 1.331 57.607 56.287 -0.019 0.000 0.929 51 K CB -0.192 32.293 32.500 -0.026 0.000 0.713 51 K HN 0.140 nan 8.250 nan 0.000 0.439 52 A N 1.822 124.629 122.820 -0.022 0.000 1.859 52 A HA -0.212 4.108 4.320 0.000 0.000 0.217 52 A C 2.130 179.707 177.584 -0.011 0.000 1.198 52 A CA 1.639 53.664 52.037 -0.019 0.000 0.629 52 A CB -0.825 18.165 19.000 -0.017 0.000 0.830 52 A HN 0.221 nan 8.150 nan 0.000 0.446 53 I N -0.232 120.332 120.570 -0.009 0.000 2.248 53 I HA -0.352 3.818 4.170 0.000 0.000 0.248 53 I C 2.909 179.023 176.117 -0.005 0.000 1.107 53 I CA 1.231 62.527 61.300 -0.006 0.000 1.373 53 I CB -0.372 37.625 38.000 -0.005 0.000 1.055 53 I HN 0.402 nan 8.210 nan 0.000 0.418 54 A N 0.663 123.478 122.820 -0.007 0.000 1.930 54 A HA -0.158 4.162 4.320 0.000 0.000 0.217 54 A C 2.408 179.989 177.584 -0.006 0.000 1.175 54 A CA 1.168 53.202 52.037 -0.006 0.000 0.627 54 A CB -0.438 18.557 19.000 -0.008 0.000 0.815 54 A HN 0.310 nan 8.150 nan 0.000 0.443 55 R N -0.429 120.066 120.500 -0.007 0.000 2.070 55 R HA -0.063 4.277 4.340 0.000 0.000 0.233 55 R C 2.041 178.340 176.300 -0.001 0.000 1.137 55 R CA 1.684 57.780 56.100 -0.006 0.000 0.945 55 R CB -0.595 29.699 30.300 -0.009 0.000 0.845 55 R HN 0.554 nan 8.270 nan 0.000 0.430 56 I N 1.203 121.773 120.570 -0.001 0.000 2.163 56 I HA -0.316 3.854 4.170 0.000 0.000 0.243 56 I C 2.286 178.404 176.117 0.001 0.000 1.085 56 I CA 1.542 62.843 61.300 0.002 0.000 1.347 56 I CB -0.292 37.709 38.000 0.002 0.000 1.044 56 I HN 0.164 nan 8.210 nan 0.000 0.408 57 K N 0.126 120.526 120.400 -0.000 0.000 2.097 57 K HA -0.135 4.185 4.320 0.000 0.000 0.206 57 K C 2.092 178.692 176.600 0.000 0.000 1.049 57 K CA 1.823 58.109 56.287 -0.000 0.000 0.933 57 K CB -0.251 32.249 32.500 -0.001 0.000 0.717 57 K HN 0.340 nan 8.250 nan 0.000 0.442 58 T N 1.571 116.125 114.554 -0.000 0.000 2.857 58 T HA -0.045 4.305 4.350 0.000 0.000 0.266 58 T C 1.786 176.487 174.700 0.002 0.000 1.048 58 T CA 0.759 62.859 62.100 0.000 0.000 1.139 58 T CB 0.007 68.875 68.868 -0.000 0.000 0.874 58 T HN 0.049 nan 8.240 nan 0.000 0.455 59 I N 1.719 122.290 120.570 0.003 0.000 2.252 59 I HA -0.097 4.073 4.170 0.000 0.000 0.245 59 I C 2.504 178.623 176.117 0.004 0.000 1.102 59 I CA 1.308 62.610 61.300 0.004 0.000 1.385 59 I CB -1.303 36.700 38.000 0.006 0.000 1.064 59 I HN 0.364 nan 8.210 nan 0.000 0.414 60 Q N 0.408 120.210 119.800 0.003 0.000 2.181 60 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 60 Q C 2.238 178.240 176.000 0.002 0.000 0.980 60 Q CA 1.579 57.384 55.803 0.003 0.000 0.862 60 Q CB -0.329 28.410 28.738 0.002 0.000 0.905 60 Q HN 0.626 nan 8.270 nan 0.000 0.429 61 G N 0.526 109.327 108.800 0.002 0.000 2.426 61 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 61 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 61 G C 1.085 175.987 174.900 0.002 0.000 1.156 61 G CA 0.111 45.212 45.100 0.002 0.000 0.802 61 G HN 0.245 nan 8.290 nan 0.000 0.534 62 E N 0.452 120.654 120.200 0.002 0.000 2.077 62 E HA -0.118 4.232 4.350 0.000 0.000 0.193 62 E C 2.415 179.017 176.600 0.003 0.000 0.989 62 E CA 1.054 57.456 56.400 0.003 0.000 0.800 62 E CB 0.058 29.760 29.700 0.003 0.000 0.746 62 E HN 0.320 nan 8.360 nan 0.000 0.452 63 E N -0.871 119.331 120.200 0.003 0.000 2.152 63 E HA -0.054 4.296 4.350 0.000 0.000 0.192 63 E C 1.423 178.024 176.600 0.002 0.000 0.983 63 E CA 0.989 57.391 56.400 0.003 0.000 0.818 63 E CB 0.286 29.988 29.700 0.004 0.000 0.758 63 E HN 0.396 nan 8.360 nan 0.000 0.467 64 G N 1.112 109.914 108.800 0.002 0.000 2.148 64 G HA2 -0.148 3.812 3.960 0.000 0.000 0.157 64 G HA3 -0.148 3.812 3.960 0.000 0.000 0.157 64 G C -0.357 174.544 174.900 0.002 0.000 1.012 64 G CA -0.007 45.094 45.100 0.002 0.000 0.677 64 G HN 0.308 nan 8.290 nan 0.000 0.506 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