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 1vq9_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 0.000 174.546 174.700 -0.256 0.000 1.109 1 T CA 0.000 61.982 62.100 -0.197 0.000 1.349 1 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 2 V N 2.100 121.969 119.914 -0.075 0.000 2.357 2 V HA -0.025 4.095 4.120 0.000 0.000 0.257 2 V C 1.508 177.643 176.094 0.069 0.000 1.082 2 V CA 2.159 64.477 62.300 0.031 0.000 1.078 2 V CB -0.914 30.926 31.823 0.028 0.000 0.663 2 V HN 0.586 nan 8.190 nan 0.000 0.455 3 L N 0.202 121.403 121.223 -0.037 0.000 2.264 3 L HA 0.540 4.880 4.340 0.000 0.000 0.289 3 L C -0.363 176.457 176.870 -0.084 0.000 1.044 3 L CA -0.226 54.628 54.840 0.023 0.000 0.807 3 L CB 0.703 42.763 42.059 0.002 0.000 1.192 3 L HN 0.256 nan 8.230 nan 0.000 0.425 4 H N 2.342 121.412 119.070 -0.000 0.000 2.595 4 H HA 0.423 4.979 4.556 -0.000 0.000 0.346 4 H C 1.100 176.428 175.328 -0.000 0.000 1.181 4 H CA -0.590 55.458 56.048 -0.000 0.000 1.242 4 H CB 1.358 31.120 29.762 -0.000 0.000 1.652 4 H HN 0.375 nan 8.280 nan 0.000 0.548 5 V N 0.501 120.489 119.914 0.124 0.000 2.343 5 V HA -0.265 3.855 4.120 0.000 0.000 0.247 5 V C 2.145 178.275 176.094 0.060 0.000 1.051 5 V CA 1.825 64.164 62.300 0.066 0.000 1.036 5 V CB -0.487 31.364 31.823 0.047 0.000 0.654 5 V HN 0.705 nan 8.190 nan 0.000 0.451 6 Q N -0.063 119.778 119.800 0.068 0.000 1.975 6 Q HA -0.265 4.075 4.340 0.000 0.000 0.205 6 Q C 2.364 178.384 176.000 0.033 0.000 0.990 6 Q CA 2.206 58.031 55.803 0.036 0.000 0.845 6 Q CB -0.301 28.447 28.738 0.016 0.000 0.913 6 Q HN 0.724 nan 8.270 nan 0.000 0.420 7 E N 0.418 120.644 120.200 0.044 0.000 2.108 7 E HA -0.254 4.096 4.350 0.000 0.000 0.203 7 E C 2.002 178.621 176.600 0.033 0.000 1.022 7 E CA 1.472 57.894 56.400 0.037 0.000 0.823 7 E CB -0.413 29.324 29.700 0.062 0.000 0.744 7 E HN 0.422 nan 8.360 nan 0.000 0.456 8 I N 0.616 121.209 120.570 0.039 0.000 2.226 8 I HA -0.245 3.925 4.170 0.000 0.000 0.245 8 I C 2.569 178.697 176.117 0.019 0.000 1.100 8 I CA 1.106 62.422 61.300 0.027 0.000 1.374 8 I CB -0.300 37.715 38.000 0.025 0.000 1.057 8 I HN 0.047 nan 8.210 nan 0.000 0.413 9 R N 0.565 121.077 120.500 0.019 0.000 2.148 9 R HA -0.123 4.217 4.340 0.000 0.000 0.227 9 R C 1.565 177.871 176.300 0.011 0.000 1.103 9 R CA 1.055 57.163 56.100 0.014 0.000 0.983 9 R CB -0.269 30.039 30.300 0.014 0.000 0.874 9 R HN 0.391 nan 8.270 nan 0.000 0.451 10 D N 0.538 120.944 120.400 0.011 0.000 2.224 10 D HA -0.044 4.596 4.640 0.000 0.000 0.205 10 D C 0.761 177.065 176.300 0.007 0.000 0.965 10 D CA 0.846 54.850 54.000 0.007 0.000 0.852 10 D CB 0.082 40.885 40.800 0.006 0.000 0.947 10 D HN 0.158 nan 8.370 nan 0.000 0.494 11 M N 0.379 119.985 119.600 0.009 0.000 2.248 11 M HA 0.030 4.510 4.480 0.000 0.000 0.337 11 M C 0.933 177.237 176.300 0.006 0.000 1.121 11 M CA 0.335 55.639 55.300 0.008 0.000 1.155 11 M CB 0.903 33.509 32.600 0.010 0.000 1.514 11 M HN -0.253 nan 8.290 nan 0.000 0.452 12 T N 2.006 116.563 114.554 0.005 0.000 2.813 12 T HA 0.137 4.487 4.350 0.000 0.000 0.297 12 T C -1.676 173.027 174.700 0.004 0.000 1.036 12 T CA -1.524 60.578 62.100 0.004 0.000 1.044 12 T CB 0.789 69.658 68.868 0.003 0.000 0.993 12 T HN 0.428 nan 8.240 nan 0.000 0.535 13 P HA -0.083 nan 4.420 nan 0.000 0.216 13 P C 1.092 178.394 177.300 0.003 0.000 1.153 13 P CA 1.328 64.430 63.100 0.003 0.000 0.858 13 P CB -0.011 31.691 31.700 0.003 0.000 0.789 14 A N -0.354 122.468 122.820 0.003 0.000 1.969 14 A HA -0.210 4.110 4.320 0.000 0.000 0.218 14 A C 2.068 179.654 177.584 0.003 0.000 1.169 14 A CA 1.500 53.539 52.037 0.003 0.000 0.635 14 A CB -1.004 17.997 19.000 0.002 0.000 0.810 14 A HN 0.213 nan 8.150 nan 0.000 0.445 15 E N -0.302 119.901 120.200 0.004 0.000 2.072 15 E HA -0.141 4.209 4.350 0.000 0.000 0.190 15 E C 2.239 178.842 176.600 0.005 0.000 0.982 15 E CA 0.833 57.236 56.400 0.005 0.000 0.803 15 E CB -0.179 29.524 29.700 0.005 0.000 0.755 15 E HN 0.529 nan 8.360 nan 0.000 0.453 16 R N 1.048 121.552 120.500 0.005 0.000 2.096 16 R HA -0.122 4.218 4.340 0.000 0.000 0.235 16 R C 2.119 178.422 176.300 0.004 0.000 1.127 16 R CA 1.003 57.106 56.100 0.006 0.000 0.968 16 R CB -0.221 30.082 30.300 0.005 0.000 0.861 16 R HN 0.286 nan 8.270 nan 0.000 0.440 17 E N 0.823 121.025 120.200 0.003 0.000 2.047 17 E HA -0.137 4.213 4.350 0.000 0.000 0.191 17 E C 2.138 178.740 176.600 0.003 0.000 0.987 17 E CA 1.118 57.520 56.400 0.003 0.000 0.799 17 E CB -0.093 29.609 29.700 0.002 0.000 0.752 17 E HN 0.323 nan 8.360 nan 0.000 0.449 18 A N 1.590 124.412 122.820 0.003 0.000 1.883 18 A HA -0.250 4.070 4.320 0.000 0.000 0.217 18 A C 2.079 179.665 177.584 0.004 0.000 1.186 18 A CA 1.890 53.929 52.037 0.003 0.000 0.624 18 A CB -0.472 18.530 19.000 0.003 0.000 0.822 18 A HN 0.152 nan 8.150 nan 0.000 0.444 19 E N -0.509 119.694 120.200 0.004 0.000 2.153 19 E HA -0.152 4.198 4.350 0.000 0.000 0.194 19 E C 1.720 178.322 176.600 0.004 0.000 0.988 19 E CA 1.072 57.475 56.400 0.005 0.000 0.811 19 E CB -0.327 29.377 29.700 0.007 0.000 0.746 19 E HN 0.416 nan 8.360 nan 0.000 0.466 20 L N 0.689 121.914 121.223 0.003 0.000 2.056 20 L HA -0.113 4.227 4.340 0.000 0.000 0.207 20 L C 1.565 178.435 176.870 0.001 0.000 1.078 20 L CA 1.981 56.822 54.840 0.002 0.000 0.749 20 L CB -0.523 41.537 42.059 0.001 0.000 0.901 20 L HN 0.107 nan 8.230 nan 0.000 0.433 21 D N -0.394 120.007 120.400 0.001 0.000 2.117 21 D HA -0.167 4.473 4.640 0.000 0.000 0.198 21 D C 1.614 177.915 176.300 0.001 0.000 0.982 21 D CA 1.389 55.390 54.000 0.001 0.000 0.828 21 D CB -0.034 40.767 40.800 0.001 0.000 0.967 21 D HN 0.422 nan 8.370 nan 0.000 0.464 22 D N 0.553 120.954 120.400 0.002 0.000 2.178 22 D HA -0.082 4.558 4.640 0.000 0.000 0.201 22 D C 2.363 178.664 176.300 0.001 0.000 0.980 22 D CA 0.319 54.320 54.000 0.002 0.000 0.842 22 D CB -0.129 40.673 40.800 0.003 0.000 0.948 22 D HN 0.259 nan 8.370 nan 0.000 0.472 23 L N 0.539 121.763 121.223 0.001 0.000 2.044 23 L HA -0.088 4.252 4.340 0.000 0.000 0.205 23 L C 2.437 179.306 176.870 -0.001 0.000 1.075 23 L CA 0.908 55.748 54.840 -0.000 0.000 0.747 23 L CB -0.182 41.877 42.059 -0.001 0.000 0.903 23 L HN -0.086 nan 8.230 nan 0.000 0.435 24 K N -0.547 119.853 120.400 -0.001 0.000 2.113 24 K HA -0.183 4.137 4.320 0.000 0.000 0.208 24 K C 2.002 178.602 176.600 -0.001 0.000 1.047 24 K CA 1.907 58.193 56.287 -0.001 0.000 0.928 24 K CB -0.229 32.271 32.500 -0.001 0.000 0.716 24 K HN 0.331 nan 8.250 nan 0.000 0.446 25 T N 0.729 115.282 114.554 -0.000 0.000 2.737 25 T HA -0.157 4.193 4.350 0.000 0.000 0.265 25 T C 1.723 176.423 174.700 -0.000 0.000 1.038 25 T CA 1.162 63.262 62.100 -0.000 0.000 1.144 25 T CB -0.100 68.768 68.868 0.000 0.000 0.866 25 T HN 0.359 nan 8.240 nan 0.000 0.434 26 E N 0.390 120.590 120.200 -0.000 0.000 2.085 26 E HA -0.165 4.185 4.350 0.000 0.000 0.194 26 E C 2.182 178.781 176.600 -0.001 0.000 0.994 26 E CA 0.979 57.379 56.400 -0.001 0.000 0.801 26 E CB -0.166 29.534 29.700 -0.001 0.000 0.743 26 E HN 0.251 nan 8.360 nan 0.000 0.453 27 L N 0.798 122.020 121.223 -0.002 0.000 2.017 27 L HA -0.167 4.173 4.340 0.000 0.000 0.208 27 L C 2.351 179.220 176.870 -0.002 0.000 1.073 27 L CA 1.411 56.250 54.840 -0.003 0.000 0.745 27 L CB -0.685 41.373 42.059 -0.003 0.000 0.894 27 L HN 0.235 nan 8.230 nan 0.000 0.432 28 L N 0.102 121.324 121.223 -0.002 0.000 2.042 28 L HA -0.239 4.101 4.340 0.000 0.000 0.210 28 L C 2.221 179.090 176.870 -0.001 0.000 1.076 28 L CA 1.823 56.662 54.840 -0.001 0.000 0.749 28 L CB -0.910 41.148 42.059 -0.001 0.000 0.893 28 L HN 0.426 nan 8.230 nan 0.000 0.432 29 N N -0.577 118.122 118.700 -0.001 0.000 2.396 29 N HA -0.052 4.688 4.740 0.000 0.000 0.180 29 N C 1.728 177.237 175.510 -0.001 0.000 1.028 29 N CA 1.127 54.177 53.050 -0.001 0.000 0.893 29 N CB -0.136 38.350 38.487 -0.000 0.000 0.967 29 N HN 0.498 nan 8.380 nan 0.000 0.440 30 A N 1.655 124.474 122.820 -0.001 0.000 1.854 30 A HA -0.031 4.289 4.320 0.000 0.000 0.214 30 A C 2.193 179.776 177.584 -0.002 0.000 1.192 30 A CA 0.846 52.882 52.037 -0.002 0.000 0.611 30 A CB -0.401 18.598 19.000 -0.002 0.000 0.832 30 A HN 0.146 nan 8.150 nan 0.000 0.442 31 R N -0.384 120.114 120.500 -0.002 0.000 2.241 31 R HA -0.047 4.293 4.340 0.000 0.000 0.224 31 R C 2.190 178.489 176.300 -0.001 0.000 1.101 31 R CA 0.911 57.010 56.100 -0.002 0.000 0.995 31 R CB -0.318 29.981 30.300 -0.002 0.000 0.870 31 R HN 0.549 nan 8.270 nan 0.000 0.463 32 A N 0.231 123.051 122.820 -0.001 0.000 1.878 32 A HA -0.038 4.282 4.320 0.000 0.000 0.213 32 A C 2.224 179.807 177.584 -0.001 0.000 1.192 32 A CA 0.746 52.782 52.037 -0.001 0.000 0.619 32 A CB -0.326 18.673 19.000 -0.001 0.000 0.837 32 A HN 0.089 nan 8.150 nan 0.000 0.446 33 V N 0.354 120.268 119.914 -0.001 0.000 2.392 33 V HA -0.318 3.803 4.120 0.000 0.000 0.249 33 V C 2.693 178.787 176.094 -0.001 0.000 1.059 33 V CA 2.321 64.621 62.300 -0.001 0.000 1.051 33 V CB -0.810 31.013 31.823 -0.001 0.000 0.658 33 V HN 0.759 nan 8.190 nan 0.000 0.455 34 Q N -0.362 119.437 119.800 -0.001 0.000 2.167 34 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 34 Q C 2.219 178.218 176.000 -0.001 0.000 0.970 34 Q CA 1.560 57.362 55.803 -0.001 0.000 0.855 34 Q CB -0.202 28.535 28.738 -0.002 0.000 0.911 34 Q HN 0.666 nan 8.270 nan 0.000 0.438 35 A N 0.529 123.348 122.820 -0.001 0.000 1.898 35 A HA -0.003 4.317 4.320 0.000 0.000 0.216 35 A C 2.063 179.646 177.584 -0.001 0.000 1.181 35 A CA 1.363 53.400 52.037 -0.001 0.000 0.620 35 A CB -0.647 18.352 19.000 -0.001 0.000 0.819 35 A HN 0.463 nan 8.150 nan 0.000 0.442 36 A N -1.278 121.542 122.820 -0.001 0.000 2.276 36 A HA 0.413 4.733 4.320 0.000 0.000 0.212 36 A C 1.712 179.296 177.584 -0.001 0.000 1.230 36 A CA 1.062 53.099 52.037 -0.001 0.000 0.844 36 A CB -1.322 17.678 19.000 -0.000 0.000 0.860 36 A HN 1.853 nan 8.150 nan 0.000 0.486 37 G N -1.074 107.725 108.800 -0.001 0.000 2.187 37 G HA2 -0.132 3.828 3.960 0.000 0.000 0.261 37 G HA3 -0.132 3.828 3.960 0.000 0.000 0.261 37 G C 0.739 175.639 174.900 -0.001 0.000 1.000 37 G CA 0.407 45.506 45.100 -0.001 0.000 0.718 37 G HN 1.494 nan 8.290 nan 0.000 0.519 38 G N -0.611 108.189 108.800 -0.001 0.000 2.313 38 G HA2 0.565 4.525 3.960 0.000 0.000 0.250 38 G HA3 0.565 4.525 3.960 0.000 0.000 0.250 38 G C 1.041 175.941 174.900 -0.001 0.000 1.281 38 G CA 0.489 45.589 45.100 -0.001 0.000 0.917 38 G HN 1.381 nan 8.290 nan 0.000 0.501 39 A N 4.371 127.190 122.820 -0.001 0.000 2.218 39 A HA 0.236 4.556 4.320 0.000 0.000 0.209 39 A C -0.013 177.571 177.584 -0.001 0.000 1.168 39 A CA 0.221 52.258 52.037 -0.001 0.000 0.804 39 A CB -0.175 18.824 19.000 -0.000 0.000 0.834 39 A HN 0.572 nan 8.150 nan 0.000 0.482 40 P HA 0.023 nan 4.420 nan 0.000 0.285 40 P C -0.184 177.116 177.300 -0.000 0.000 1.521 40 P CA 0.225 63.325 63.100 -0.000 0.000 0.792 40 P CB -0.446 31.253 31.700 -0.000 0.000 1.613 41 E N 1.008 121.207 120.200 -0.001 0.000 2.620 41 E HA 0.270 4.620 4.350 0.000 0.000 0.255 41 E C 0.346 176.946 176.600 -0.001 0.000 1.346 41 E CA -0.470 55.930 56.400 -0.001 0.000 1.013 41 E CB 0.321 30.020 29.700 -0.001 0.000 1.131 41 E HN 0.100 nan 8.360 nan 0.000 0.608 42 N N 0.354 119.053 118.700 -0.002 0.000 2.926 42 N HA 0.082 4.822 4.740 0.000 0.000 0.201 42 N C -2.478 173.030 175.510 -0.003 0.000 1.419 42 N CA -0.438 52.611 53.050 -0.002 0.000 0.838 42 N CB 1.050 39.536 38.487 -0.002 0.000 1.534 42 N HN 0.158 nan 8.380 nan 0.000 0.569 43 P HA -0.194 nan 4.420 nan 0.000 0.220 43 P C 1.459 178.756 177.300 -0.005 0.000 1.146 43 P CA 1.407 64.505 63.100 -0.004 0.000 0.816 43 P CB 0.215 31.913 31.700 -0.004 0.000 0.764 44 G N -1.060 107.736 108.800 -0.006 0.000 2.403 44 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 44 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 44 G C 1.717 176.611 174.900 -0.010 0.000 1.154 44 G CA 0.226 45.321 45.100 -0.008 0.000 0.784 44 G HN 0.228 nan 8.290 nan 0.000 0.538 45 R N -0.348 120.147 120.500 -0.008 0.000 2.093 45 R HA 0.203 4.543 4.340 0.000 0.000 0.224 45 R C 2.436 178.731 176.300 -0.009 0.000 1.101 45 R CA 0.443 56.537 56.100 -0.009 0.000 0.979 45 R CB -0.300 29.996 30.300 -0.007 0.000 0.877 45 R HN 0.409 nan 8.270 nan 0.000 0.441 46 I N 1.325 121.891 120.570 -0.007 0.000 2.335 46 I HA -0.338 3.832 4.170 0.000 0.000 0.251 46 I C 2.316 178.428 176.117 -0.008 0.000 1.129 46 I CA 1.481 62.777 61.300 -0.007 0.000 1.402 46 I CB -0.002 37.995 38.000 -0.005 0.000 1.069 46 I HN 0.113 nan 8.210 nan 0.000 0.424 47 K N 0.314 120.708 120.400 -0.009 0.000 2.021 47 K HA -0.159 4.161 4.320 0.000 0.000 0.205 47 K C 1.982 178.573 176.600 -0.015 0.000 1.047 47 K CA 1.057 57.337 56.287 -0.011 0.000 0.943 47 K CB -0.020 32.473 32.500 -0.011 0.000 0.725 47 K HN 0.186 nan 8.250 nan 0.000 0.439 48 E N 1.241 121.431 120.200 -0.017 0.000 2.118 48 E HA -0.195 4.155 4.350 0.000 0.000 0.195 48 E C 2.105 178.692 176.600 -0.022 0.000 0.992 48 E CA 0.948 57.333 56.400 -0.024 0.000 0.804 48 E CB -0.222 29.462 29.700 -0.027 0.000 0.741 48 E HN 0.372 nan 8.360 nan 0.000 0.458 49 L N 0.384 121.598 121.223 -0.015 0.000 2.012 49 L HA -0.206 4.134 4.340 0.000 0.000 0.210 49 L C 2.672 179.535 176.870 -0.012 0.000 1.073 49 L CA 1.413 56.246 54.840 -0.012 0.000 0.748 49 L CB -0.422 41.632 42.059 -0.008 0.000 0.891 49 L HN 0.070 nan 8.230 nan 0.000 0.431 50 R N 0.150 120.644 120.500 -0.011 0.000 2.083 50 R HA -0.178 4.162 4.340 0.000 0.000 0.237 50 R C 2.347 178.640 176.300 -0.012 0.000 1.137 50 R CA 1.371 57.465 56.100 -0.010 0.000 0.951 50 R CB -0.353 29.941 30.300 -0.009 0.000 0.851 50 R HN 0.352 nan 8.270 nan 0.000 0.434 51 K N 0.496 120.886 120.400 -0.016 0.000 2.032 51 K HA -0.118 4.202 4.320 0.000 0.000 0.209 51 K C 2.273 178.861 176.600 -0.020 0.000 1.048 51 K CA 1.389 57.664 56.287 -0.020 0.000 0.927 51 K CB -0.225 32.259 32.500 -0.027 0.000 0.712 51 K HN 0.166 nan 8.250 nan 0.000 0.441 52 A N 1.783 124.590 122.820 -0.023 0.000 1.865 52 A HA -0.198 4.122 4.320 0.000 0.000 0.217 52 A C 2.118 179.695 177.584 -0.012 0.000 1.191 52 A CA 1.576 53.601 52.037 -0.020 0.000 0.623 52 A CB -0.765 18.224 19.000 -0.019 0.000 0.826 52 A HN 0.223 nan 8.150 nan 0.000 0.444 53 I N -0.325 120.239 120.570 -0.009 0.000 2.335 53 I HA -0.306 3.864 4.170 0.000 0.000 0.251 53 I C 2.854 178.968 176.117 -0.005 0.000 1.129 53 I CA 1.068 62.365 61.300 -0.006 0.000 1.402 53 I CB -0.360 37.637 38.000 -0.005 0.000 1.069 53 I HN 0.397 nan 8.210 nan 0.000 0.424 54 A N 0.776 123.592 122.820 -0.007 0.000 1.929 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.424 180.005 177.584 -0.006 0.000 1.176 54 A CA 0.904 52.938 52.037 -0.006 0.000 0.628 54 A CB -0.359 18.637 19.000 -0.008 0.000 0.816 54 A HN 0.275 nan 8.150 nan 0.000 0.444 55 R N -0.340 120.155 120.500 -0.008 0.000 2.070 55 R HA -0.067 4.273 4.340 0.000 0.000 0.233 55 R C 2.046 178.345 176.300 -0.001 0.000 1.137 55 R CA 1.674 57.770 56.100 -0.006 0.000 0.945 55 R CB -0.639 29.655 30.300 -0.010 0.000 0.845 55 R HN 0.544 nan 8.270 nan 0.000 0.430 56 I N 1.253 121.823 120.570 -0.001 0.000 2.163 56 I HA -0.312 3.858 4.170 0.000 0.000 0.243 56 I C 2.341 178.459 176.117 0.001 0.000 1.085 56 I CA 1.549 62.850 61.300 0.002 0.000 1.347 56 I CB -0.308 37.694 38.000 0.002 0.000 1.044 56 I HN 0.167 nan 8.210 nan 0.000 0.408 57 K N 0.062 120.462 120.400 -0.000 0.000 2.152 57 K HA -0.157 4.163 4.320 0.000 0.000 0.206 57 K C 2.063 178.663 176.600 0.000 0.000 1.048 57 K CA 1.856 58.143 56.287 -0.000 0.000 0.933 57 K CB -0.248 32.252 32.500 -0.001 0.000 0.721 57 K HN 0.361 nan 8.250 nan 0.000 0.447 58 T N 1.421 115.975 114.554 -0.000 0.000 2.896 58 T HA -0.018 4.332 4.350 0.000 0.000 0.263 58 T C 1.793 176.494 174.700 0.002 0.000 1.050 58 T CA 0.646 62.746 62.100 0.000 0.000 1.140 58 T CB 0.031 68.899 68.868 -0.000 0.000 0.877 58 T HN 0.044 nan 8.240 nan 0.000 0.457 59 I N 1.821 122.392 120.570 0.003 0.000 2.179 59 I HA -0.140 4.030 4.170 0.000 0.000 0.242 59 I C 2.563 178.682 176.117 0.004 0.000 1.088 59 I CA 1.398 62.701 61.300 0.005 0.000 1.357 59 I CB -1.317 36.687 38.000 0.007 0.000 1.051 59 I HN 0.373 nan 8.210 nan 0.000 0.409 60 Q N 0.535 120.337 119.800 0.003 0.000 2.077 60 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 60 Q C 2.297 178.298 176.000 0.002 0.000 0.989 60 Q CA 1.914 57.719 55.803 0.003 0.000 0.853 60 Q CB -0.557 28.182 28.738 0.002 0.000 0.907 60 Q HN 0.633 nan 8.270 nan 0.000 0.418 61 G N 0.628 109.429 108.800 0.002 0.000 2.432 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 61 G C 1.090 175.992 174.900 0.002 0.000 1.135 61 G CA 0.651 45.752 45.100 0.002 0.000 0.767 61 G HN 0.320 nan 8.290 nan 0.000 0.550 62 E N 0.363 120.564 120.200 0.002 0.000 2.015 62 E HA -0.106 4.244 4.350 0.000 0.000 0.191 62 E C 2.438 179.040 176.600 0.003 0.000 0.991 62 E CA 1.018 57.419 56.400 0.003 0.000 0.802 62 E CB -0.048 29.654 29.700 0.004 0.000 0.759 62 E HN 0.289 nan 8.360 nan 0.000 0.447 63 E N -0.601 119.601 120.200 0.003 0.000 2.265 63 E HA -0.101 4.249 4.350 0.000 0.000 0.196 63 E C 1.357 177.958 176.600 0.003 0.000 0.996 63 E CA 0.974 57.376 56.400 0.003 0.000 0.832 63 E CB 0.085 29.788 29.700 0.004 0.000 0.756 63 E HN 0.471 nan 8.360 nan 0.000 0.491 64 G N 1.025 109.827 108.800 0.002 0.000 2.148 64 G HA2 -0.203 3.757 3.960 0.000 0.000 0.203 64 G HA3 -0.203 3.757 3.960 0.000 0.000 0.203 64 G C -0.256 174.646 174.900 0.002 0.000 0.993 64 G CA 0.097 45.198 45.100 0.002 0.000 0.661 64 G HN 0.362 nan 8.290 nan 0.000 0.518 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