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 7msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTYLTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 A N -0.158 122.664 122.820 0.002 0.000 2.427 1 A HA 0.446 4.767 4.320 0.001 0.000 0.225 1 A C 0.686 178.271 177.584 0.003 0.000 1.257 1 A CA 0.252 52.290 52.037 0.002 0.000 0.985 1 A CB 0.465 19.466 19.000 0.003 0.000 1.136 1 A HN 0.915 nan 8.150 nan 0.000 0.538 2 Q N 0.946 120.748 119.800 0.004 0.000 2.304 2 Q HA 0.506 4.847 4.340 0.001 0.000 0.260 2 Q C -0.299 175.702 176.000 0.002 0.000 0.965 2 Q CA 0.063 55.869 55.803 0.005 0.000 0.898 2 Q CB 1.290 30.032 28.738 0.006 0.000 1.196 2 Q HN 0.434 nan 8.270 nan 0.000 0.402 3 A N 2.927 125.748 122.820 0.002 0.000 2.306 3 A HA 0.609 4.929 4.320 0.001 0.000 0.314 3 A C -0.361 177.222 177.584 -0.002 0.000 1.164 3 A CA -0.385 51.652 52.037 -0.000 0.000 0.822 3 A CB 1.028 20.029 19.000 0.000 0.000 1.130 3 A HN 0.699 nan 8.150 nan 0.000 0.496 4 S N -0.171 115.524 115.700 -0.008 0.000 2.704 4 S HA 0.558 5.029 4.470 0.001 0.000 0.305 4 S C -0.235 174.353 174.600 -0.021 0.000 1.107 4 S CA -0.594 57.597 58.200 -0.015 0.000 0.993 4 S CB 1.612 64.801 63.200 -0.019 0.000 1.110 4 S HN 0.585 nan 8.310 nan 0.000 0.534 5 V N 2.252 122.146 119.914 -0.034 0.000 2.488 5 V HA 0.341 4.462 4.120 0.001 0.000 0.277 5 V C -0.298 175.772 176.094 -0.039 0.000 1.046 5 V CA -0.163 62.115 62.300 -0.037 0.000 0.986 5 V CB 0.803 32.592 31.823 -0.057 0.000 0.989 5 V HN 0.591 nan 8.190 nan 0.000 0.475 6 V N 3.959 123.856 119.914 -0.029 0.000 2.604 6 V HA 0.657 4.778 4.120 0.001 0.000 0.305 6 V C 0.415 176.495 176.094 -0.023 0.000 1.043 6 V CA -0.862 61.422 62.300 -0.026 0.000 0.888 6 V CB 2.056 33.868 31.823 -0.019 0.000 0.995 6 V HN 0.986 nan 8.190 nan 0.000 0.429 7 A N 2.887 125.692 122.820 -0.024 0.000 2.491 7 A HA 0.161 4.482 4.320 0.001 0.000 0.261 7 A C 1.037 178.612 177.584 -0.015 0.000 1.101 7 A CA 0.168 52.193 52.037 -0.021 0.000 0.772 7 A CB -0.359 18.628 19.000 -0.022 0.000 1.043 7 A HN 0.942 nan 8.150 nan 0.000 0.501 8 N N 1.430 120.123 118.700 -0.012 0.000 2.412 8 N HA -0.033 4.707 4.740 0.001 0.000 0.184 8 N C 0.275 175.781 175.510 -0.007 0.000 1.101 8 N CA 0.731 53.776 53.050 -0.008 0.000 0.881 8 N CB 0.141 38.625 38.487 -0.006 0.000 0.969 8 N HN 0.925 nan 8.380 nan 0.000 0.459 9 Q N -0.510 119.285 119.800 -0.008 0.000 2.685 9 Q HA 0.268 4.608 4.340 0.001 0.000 0.301 9 Q C -1.300 174.694 176.000 -0.010 0.000 0.924 9 Q CA -0.933 54.866 55.803 -0.007 0.000 0.755 9 Q CB 1.062 29.797 28.738 -0.004 0.000 1.470 9 Q HN -0.049 nan 8.270 nan 0.000 0.434 10 L N 1.414 122.632 121.223 -0.009 0.000 2.455 10 L HA 0.358 4.698 4.340 0.001 0.000 0.272 10 L C -1.155 175.707 176.870 -0.013 0.000 1.174 10 L CA 0.439 55.272 54.840 -0.012 0.000 0.869 10 L CB 0.299 42.352 42.059 -0.010 0.000 1.130 10 L HN 0.595 nan 8.230 nan 0.000 0.474 11 I N 7.709 128.268 120.570 -0.018 0.000 2.330 11 I HA 0.336 4.506 4.170 0.001 0.000 0.286 11 I C -2.048 174.053 176.117 -0.028 0.000 1.025 11 I CA -1.963 59.324 61.300 -0.022 0.000 1.197 11 I CB 0.986 38.969 38.000 -0.028 0.000 1.358 11 I HN 0.541 nan 8.210 nan 0.000 0.467 12 P HA 0.062 nan 4.420 nan 0.000 0.269 12 P C 0.156 177.430 177.300 -0.044 0.000 1.215 12 P CA -0.283 62.800 63.100 -0.028 0.000 0.780 12 P CB 0.796 32.484 31.700 -0.020 0.000 0.898 13 I N 2.084 122.629 120.570 -0.043 0.000 2.845 13 I HA -0.191 3.979 4.170 0.001 0.000 0.296 13 I C 0.416 176.488 176.117 -0.076 0.000 1.216 13 I CA 0.734 62.001 61.300 -0.055 0.000 1.438 13 I CB -0.496 37.480 38.000 -0.041 0.000 1.342 13 I HN 0.593 nan 8.210 nan 0.000 0.577 14 N N 2.294 120.926 118.700 -0.113 0.000 2.800 14 N HA -0.173 4.567 4.740 0.001 0.000 0.250 14 N C -0.493 174.861 175.510 -0.260 0.000 1.078 14 N CA 0.745 53.687 53.050 -0.181 0.000 0.804 14 N CB -1.207 37.206 38.487 -0.124 0.000 1.135 14 N HN 0.638 nan 8.380 nan 0.000 0.565 15 T N 0.436 114.873 114.554 -0.194 0.000 2.907 15 T HA 0.172 4.522 4.350 0.001 0.000 0.298 15 T C -0.005 174.529 174.700 -0.277 0.000 1.017 15 T CA 0.085 62.089 62.100 -0.161 0.000 1.118 15 T CB 0.375 69.208 68.868 -0.058 0.000 0.948 15 T HN 0.047 nan 8.240 nan 0.000 0.531 16 Y N 2.141 122.442 120.300 0.002 0.000 2.336 16 Y HA 0.325 4.875 4.550 -0.001 0.000 0.335 16 Y C 0.703 176.604 175.900 0.002 0.000 1.046 16 Y CA -0.779 57.323 58.100 0.004 0.000 1.198 16 Y CB 0.264 38.727 38.460 0.006 0.000 1.182 16 Y HN 0.418 nan 8.280 nan 0.000 0.502 17 L N 4.191 125.487 121.223 0.121 0.000 2.455 17 L HA 0.162 4.503 4.340 0.001 0.000 0.272 17 L C 0.673 177.587 176.870 0.075 0.000 1.174 17 L CA 0.033 54.914 54.840 0.068 0.000 0.869 17 L CB 0.248 42.331 42.059 0.040 0.000 1.130 17 L HN 0.735 nan 8.230 nan 0.000 0.474 18 T N -0.504 114.080 114.554 0.049 0.000 2.949 18 T HA 0.430 4.781 4.350 0.001 0.000 0.287 18 T C 1.079 175.794 174.700 0.024 0.000 1.034 18 T CA -0.968 61.155 62.100 0.038 0.000 1.018 18 T CB 1.321 70.209 68.868 0.034 0.000 1.135 18 T HN 0.427 nan 8.240 nan 0.000 0.532 19 L N 0.967 122.201 121.223 0.020 0.000 2.131 19 L HA -0.016 4.325 4.340 0.001 0.000 0.210 19 L C 2.748 179.624 176.870 0.009 0.000 1.092 19 L CA 0.692 55.540 54.840 0.014 0.000 0.759 19 L CB -0.427 41.639 42.059 0.012 0.000 0.903 19 L HN 0.619 nan 8.230 nan 0.000 0.435 20 V N -0.055 119.864 119.914 0.010 0.000 2.913 20 V HA -0.211 3.910 4.120 0.001 0.000 0.260 20 V C 2.085 178.182 176.094 0.004 0.000 1.098 20 V CA 1.337 63.641 62.300 0.007 0.000 1.121 20 V CB -0.107 31.721 31.823 0.007 0.000 0.714 20 V HN 0.416 nan 8.190 nan 0.000 0.487 21 M N -0.845 118.758 119.600 0.005 0.000 2.558 21 M HA 0.212 4.693 4.480 0.001 0.000 0.255 21 M C 0.363 176.659 176.300 -0.006 0.000 1.113 21 M CA 0.923 56.223 55.300 0.000 0.000 1.097 21 M CB 0.114 32.715 32.600 0.001 0.000 1.426 21 M HN 0.192 nan 8.290 nan 0.000 0.488 22 M N 1.096 120.694 119.600 -0.005 0.000 2.190 22 M HA 0.383 4.864 4.480 0.001 0.000 0.312 22 M C -0.268 176.028 176.300 -0.007 0.000 0.990 22 M CA -0.478 54.817 55.300 -0.010 0.000 0.927 22 M CB 1.975 34.569 32.600 -0.011 0.000 1.571 22 M HN 0.110 nan 8.290 nan 0.000 0.427 23 R N 0.838 121.332 120.500 -0.010 0.000 2.875 23 R HA 0.799 5.140 4.340 0.001 0.000 0.251 23 R C -0.702 175.593 176.300 -0.009 0.000 1.123 23 R CA -0.849 55.247 56.100 -0.007 0.000 1.064 23 R CB 1.647 31.943 30.300 -0.006 0.000 1.205 23 R HN 0.535 nan 8.270 nan 0.000 0.503 24 S N -0.419 115.277 115.700 -0.006 0.000 2.454 24 S HA 0.319 4.789 4.470 0.001 0.000 0.306 24 S C -1.018 173.578 174.600 -0.006 0.000 1.100 24 S CA -0.556 57.640 58.200 -0.006 0.000 1.087 24 S CB 0.926 64.125 63.200 -0.003 0.000 1.019 24 S HN 0.643 nan 8.310 nan 0.000 0.480 25 E N 2.866 123.062 120.200 -0.007 0.000 2.372 25 E HA 0.423 4.773 4.350 0.001 0.000 0.279 25 E C -1.690 174.907 176.600 -0.006 0.000 0.946 25 E CA -0.784 55.613 56.400 -0.006 0.000 0.769 25 E CB 1.931 31.627 29.700 -0.008 0.000 1.230 25 E HN 0.487 nan 8.360 nan 0.000 0.442 26 V N 4.093 124.005 119.914 -0.004 0.000 2.372 26 V HA 0.275 4.395 4.120 0.001 0.000 0.261 26 V C 0.074 176.166 176.094 -0.004 0.000 1.055 26 V CA -0.164 62.134 62.300 -0.003 0.000 0.930 26 V CB 0.351 32.173 31.823 -0.002 0.000 1.031 26 V HN 0.438 nan 8.190 nan 0.000 0.479 27 V N 2.509 122.420 119.914 -0.006 0.000 3.141 27 V HA 0.821 4.942 4.120 0.001 0.000 0.312 27 V C -0.295 175.796 176.094 -0.006 0.000 1.157 27 V CA -0.661 61.635 62.300 -0.006 0.000 1.041 27 V CB 2.419 34.236 31.823 -0.009 0.000 1.071 27 V HN 0.596 nan 8.190 nan 0.000 0.441 28 T N 2.705 117.256 114.554 -0.005 0.000 2.881 28 T HA 0.663 5.013 4.350 0.001 0.000 0.291 28 T C -2.250 172.447 174.700 -0.005 0.000 0.990 28 T CA -0.505 61.593 62.100 -0.004 0.000 0.976 28 T CB 1.373 70.239 68.868 -0.003 0.000 0.970 28 T HN 0.998 nan 8.240 nan 0.000 0.438 29 P HA 0.423 nan 4.420 nan 0.000 0.274 29 P C -0.593 176.704 177.300 -0.006 0.000 1.246 29 P CA -0.515 62.582 63.100 -0.004 0.000 0.795 29 P CB 0.618 32.316 31.700 -0.004 0.000 1.006 30 V N 0.614 120.526 119.914 -0.003 0.000 2.614 30 V HA 0.421 4.541 4.120 0.001 0.000 0.291 30 V C 1.221 177.311 176.094 -0.008 0.000 1.049 30 V CA 0.681 62.979 62.300 -0.004 0.000 1.038 30 V CB 0.642 32.467 31.823 0.002 0.000 0.980 30 V HN 0.985 nan 8.190 nan 0.000 0.481 31 G N 3.687 112.477 108.800 -0.017 0.000 3.099 31 G HA2 0.526 4.486 3.960 0.001 0.000 0.151 31 G HA3 0.526 4.486 3.960 0.001 0.000 0.151 31 G C -0.075 174.805 174.900 -0.033 0.000 1.265 31 G CA -1.062 44.019 45.100 -0.031 0.000 0.981 31 G HN 0.581 nan 8.290 nan 0.000 0.601 32 I N 3.377 123.898 120.570 -0.082 0.000 2.741 32 I HA 0.080 4.250 4.170 0.001 0.000 0.288 32 I C -1.651 174.446 176.117 -0.033 0.000 1.192 32 I CA -0.968 60.273 61.300 -0.099 0.000 1.426 32 I CB 0.838 38.677 38.000 -0.268 0.000 1.367 32 I HN 0.178 nan 8.210 nan 0.000 0.563 33 P HA -0.025 nan 4.420 nan 0.000 0.268 33 P C 0.296 177.604 177.300 0.013 0.000 1.204 33 P CA -0.084 63.029 63.100 0.020 0.000 0.768 33 P CB 0.945 32.669 31.700 0.040 0.000 0.842 34 A N 3.812 126.636 122.820 0.006 0.000 2.024 34 A HA -0.223 4.098 4.320 0.001 0.000 0.220 34 A C 2.039 179.631 177.584 0.013 0.000 1.164 34 A CA 1.770 53.809 52.037 0.004 0.000 0.643 34 A CB -1.146 17.855 19.000 0.002 0.000 0.806 34 A HN 0.711 nan 8.150 nan 0.000 0.451 35 E N -0.098 120.114 120.200 0.021 0.000 2.209 35 E HA -0.250 4.100 4.350 0.001 0.000 0.196 35 E C 0.241 176.864 176.600 0.037 0.000 0.993 35 E CA 1.550 57.966 56.400 0.026 0.000 0.819 35 E CB -0.374 29.342 29.700 0.027 0.000 0.745 35 E HN 0.495 nan 8.360 nan 0.000 0.477 36 D N 0.457 120.887 120.400 0.050 0.000 2.328 36 D HA 0.122 4.762 4.640 0.001 0.000 0.226 36 D C 1.736 178.071 176.300 0.058 0.000 1.066 36 D CA -0.019 54.027 54.000 0.076 0.000 0.861 36 D CB -0.025 40.859 40.800 0.139 0.000 0.912 36 D HN 0.322 nan 8.370 nan 0.000 0.521 37 I N 1.477 122.065 120.570 0.030 0.000 2.194 37 I HA -0.239 3.931 4.170 0.001 0.000 0.246 37 I C -0.605 175.531 176.117 0.032 0.000 1.093 37 I CA 1.246 62.558 61.300 0.020 0.000 1.355 37 I CB -1.185 36.821 38.000 0.010 0.000 1.046 37 I HN 0.023 nan 8.210 nan 0.000 0.413 38 P HA -0.210 nan 4.420 nan 0.000 0.216 38 P C 1.052 178.379 177.300 0.044 0.000 1.154 38 P CA 1.586 64.706 63.100 0.033 0.000 0.865 38 P CB -0.245 31.472 31.700 0.029 0.000 0.789 39 R N -0.628 119.909 120.500 0.062 0.000 2.317 39 R HA 0.162 4.503 4.340 0.001 0.000 0.208 39 R C 1.502 177.863 176.300 0.101 0.000 0.914 39 R CA 0.343 56.488 56.100 0.076 0.000 1.060 39 R CB -0.796 29.553 30.300 0.081 0.000 1.015 39 R HN 0.225 nan 8.270 nan 0.000 0.498 40 L N 0.952 122.227 121.223 0.087 0.000 2.477 40 L HA 0.179 4.520 4.340 0.001 0.000 0.220 40 L C 0.403 177.314 176.870 0.069 0.000 1.106 40 L CA -0.200 54.688 54.840 0.079 0.000 0.851 40 L CB 0.465 42.540 42.059 0.027 0.000 0.994 40 L HN -0.046 nan 8.230 nan 0.000 0.462 41 V N 0.536 120.485 119.914 0.059 0.000 2.599 41 V HA -0.034 4.086 4.120 0.001 0.000 0.300 41 V C 1.176 177.315 176.094 0.075 0.000 1.034 41 V CA 0.672 63.007 62.300 0.058 0.000 1.115 41 V CB 1.073 32.920 31.823 0.040 0.000 0.934 41 V HN 0.580 nan 8.190 nan 0.000 0.485 42 S N 2.457 118.217 115.700 0.101 0.000 3.361 42 S HA -0.191 4.280 4.470 0.001 0.000 0.288 42 S C 0.048 174.796 174.600 0.246 0.000 1.269 42 S CA 1.043 59.324 58.200 0.135 0.000 0.976 42 S CB -1.136 62.084 63.200 0.033 0.000 1.162 42 S HN 0.690 nan 8.310 nan 0.000 0.643 43 M N 0.846 120.570 119.600 0.206 0.000 2.409 43 M HA 0.379 4.860 4.480 0.001 0.000 0.329 43 M C 0.261 176.637 176.300 0.128 0.000 1.180 43 M CA -0.126 55.288 55.300 0.191 0.000 1.053 43 M CB 1.315 33.993 32.600 0.131 0.000 1.586 43 M HN 0.266 nan 8.290 nan 0.000 0.461 44 Q N 1.891 121.695 119.800 0.006 0.000 2.230 44 Q HA 0.537 4.877 4.340 0.001 0.000 0.253 44 Q C -1.021 174.893 176.000 -0.144 0.000 0.919 44 Q CA -0.832 54.817 55.803 -0.256 0.000 0.908 44 Q CB 1.601 30.034 28.738 -0.509 0.000 1.245 44 Q HN 0.655 nan 8.270 nan 0.000 0.437 45 V N 1.736 121.559 119.914 -0.152 0.000 2.686 45 V HA 0.300 4.420 4.120 0.001 0.000 0.295 45 V C 0.256 176.291 176.094 -0.098 0.000 1.057 45 V CA -0.474 61.767 62.300 -0.099 0.000 1.012 45 V CB 1.235 33.009 31.823 -0.082 0.000 1.006 45 V HN 0.990 nan 8.190 nan 0.000 0.477 46 N N 1.798 120.459 118.700 -0.065 0.000 2.235 46 N HA 0.166 4.907 4.740 0.001 0.000 0.209 46 N C 0.165 175.649 175.510 -0.044 0.000 1.122 46 N CA -0.368 52.650 53.050 -0.054 0.000 0.845 46 N CB 0.000 38.468 38.487 -0.033 0.000 1.004 46 N HN 0.965 nan 8.380 nan 0.000 0.499 47 R N -2.431 118.041 120.500 -0.047 0.000 2.712 47 R HA 0.706 5.046 4.340 0.001 0.000 0.272 47 R C -1.543 174.733 176.300 -0.040 0.000 1.032 47 R CA -0.951 55.126 56.100 -0.038 0.000 0.874 47 R CB 0.424 30.706 30.300 -0.030 0.000 1.256 47 R HN -0.084 nan 8.270 nan 0.000 0.468 48 A N 1.263 124.063 122.820 -0.033 0.000 2.477 48 A HA 0.460 4.780 4.320 0.001 0.000 0.246 48 A C -0.203 177.363 177.584 -0.029 0.000 1.078 48 A CA -0.388 51.631 52.037 -0.031 0.000 0.770 48 A CB 0.564 19.550 19.000 -0.024 0.000 1.011 48 A HN 0.389 nan 8.150 nan 0.000 0.494 49 V N 5.777 125.673 119.914 -0.030 0.000 2.325 49 V HA 0.270 4.391 4.120 0.001 0.000 0.280 49 V C -2.371 173.709 176.094 -0.023 0.000 1.016 49 V CA -1.492 60.790 62.300 -0.029 0.000 0.818 49 V CB 1.236 33.038 31.823 -0.035 0.000 1.019 49 V HN 0.766 nan 8.190 nan 0.000 0.434 50 P HA 0.059 nan 4.420 nan 0.000 0.268 50 P C -0.077 177.213 177.300 -0.016 0.000 1.208 50 P CA -0.359 62.731 63.100 -0.016 0.000 0.777 50 P CB 0.512 32.203 31.700 -0.014 0.000 0.875 51 L N 2.526 123.741 121.223 -0.013 0.000 2.615 51 L HA 0.153 4.493 4.340 0.001 0.000 0.284 51 L C 1.402 178.264 176.870 -0.012 0.000 1.237 51 L CA 2.101 56.934 54.840 -0.012 0.000 0.905 51 L CB -1.154 40.900 42.059 -0.009 0.000 1.149 51 L HN 0.777 nan 8.230 nan 0.000 0.499 52 G N 2.007 110.800 108.800 -0.013 0.000 2.179 52 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 52 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 52 G C 0.504 175.395 174.900 -0.015 0.000 0.977 52 G CA 0.369 45.462 45.100 -0.013 0.000 0.641 52 G HN 0.881 nan 8.290 nan 0.000 0.533 53 T N 2.164 116.707 114.554 -0.018 0.000 2.869 53 T HA 0.493 4.844 4.350 0.001 0.000 0.295 53 T C 0.688 175.372 174.700 -0.026 0.000 0.987 53 T CA 0.568 62.655 62.100 -0.021 0.000 1.109 53 T CB 1.237 70.091 68.868 -0.023 0.000 0.932 53 T HN 0.225 nan 8.240 nan 0.000 0.518 54 T N 4.205 118.743 114.554 -0.027 0.000 2.870 54 T HA 0.197 4.548 4.350 0.001 0.000 0.300 54 T C 0.261 174.934 174.700 -0.045 0.000 0.989 54 T CA -0.514 61.566 62.100 -0.033 0.000 1.139 54 T CB 0.121 68.972 68.868 -0.028 0.000 0.920 54 T HN 0.200 nan 8.240 nan 0.000 0.537 55 L N 5.013 126.199 121.223 -0.061 0.000 2.313 55 L HA 0.290 4.631 4.340 0.001 0.000 0.282 55 L C 0.336 177.143 176.870 -0.105 0.000 1.092 55 L CA 0.360 55.148 54.840 -0.086 0.000 0.831 55 L CB 0.420 42.413 42.059 -0.110 0.000 1.159 55 L HN 0.499 nan 8.230 nan 0.000 0.442 56 M N 5.438 124.981 119.600 -0.094 0.000 2.409 56 M HA 0.349 4.830 4.480 0.001 0.000 0.329 56 M C -1.358 174.870 176.300 -0.120 0.000 1.180 56 M CA -2.380 52.869 55.300 -0.085 0.000 1.053 56 M CB 0.921 33.495 32.600 -0.044 0.000 1.586 56 M HN 0.212 nan 8.290 nan 0.000 0.461 57 P HA -0.196 nan 4.420 nan 0.000 0.216 57 P C 0.624 177.951 177.300 0.045 0.000 1.150 57 P CA 1.491 64.576 63.100 -0.026 0.000 0.843 57 P CB -0.036 31.773 31.700 0.183 0.000 0.787 58 D N -1.389 119.027 120.400 0.027 0.000 2.371 58 D HA -0.113 4.528 4.640 0.001 0.000 0.221 58 D C 1.441 177.742 176.300 0.003 0.000 0.986 58 D CA 0.885 54.901 54.000 0.027 0.000 0.899 58 D CB -0.902 39.908 40.800 0.018 0.000 0.902 58 D HN 0.264 nan 8.370 nan 0.000 0.530 59 M N 0.094 119.678 119.600 -0.027 0.000 2.502 59 M HA 0.115 4.596 4.480 0.001 0.000 0.243 59 M C -0.011 176.265 176.300 -0.040 0.000 1.130 59 M CA 0.152 55.429 55.300 -0.038 0.000 1.055 59 M CB 1.186 33.753 32.600 -0.055 0.000 1.457 59 M HN -0.216 nan 8.290 nan 0.000 0.488 60 V N 1.686 121.582 119.914 -0.029 0.000 2.384 60 V HA 0.232 4.352 4.120 0.001 0.000 0.287 60 V C -0.038 176.092 176.094 0.060 0.000 1.020 60 V CA -1.071 61.226 62.300 -0.006 0.000 0.850 60 V CB 1.425 33.219 31.823 -0.049 0.000 0.987 60 V HN 0.169 nan 8.190 nan 0.000 0.436 61 K N 3.339 123.759 120.400 0.035 0.000 2.383 61 K HA 0.440 4.760 4.320 0.001 0.000 0.286 61 K C 1.180 177.829 176.600 0.080 0.000 1.051 61 K CA 0.771 57.085 56.287 0.045 0.000 0.974 61 K CB 0.668 33.178 32.500 0.016 0.000 0.968 61 K HN 1.107 nan 8.250 nan 0.000 0.475 62 G N 2.544 111.393 108.800 0.081 0.000 2.175 62 G HA2 -0.311 3.649 3.960 0.001 0.000 0.244 62 G HA3 -0.311 3.649 3.960 0.001 0.000 0.244 62 G C -0.331 174.624 174.900 0.092 0.000 0.982 62 G CA -0.144 44.999 45.100 0.072 0.000 0.641 62 G HN 0.644 nan 8.290 nan 0.000 0.527 63 Y N 1.617 121.923 120.300 0.010 0.000 2.359 63 Y HA 0.521 5.072 4.550 0.002 0.000 0.330 63 Y C 0.262 176.166 175.900 0.007 0.000 1.143 63 Y CA 0.049 58.154 58.100 0.009 0.000 1.318 63 Y CB 0.970 39.434 38.460 0.006 0.000 1.234 63 Y HN 0.875 nan 8.280 nan 0.000 0.522 64 A N 4.916 127.281 122.820 -0.758 0.000 2.465 64 A HA 0.827 5.148 4.320 0.001 0.000 0.292 64 A C -1.428 175.688 177.584 -0.780 0.000 1.041 64 A CA -0.134 51.555 52.037 -0.579 0.000 0.718 64 A CB 0.558 19.409 19.000 -0.248 0.000 1.266 64 A HN 1.088 nan 8.150 nan 0.000 0.403 65 A N 0.000 122.470 122.820 -0.584 0.000 2.254 65 A HA 0.000 4.321 4.320 0.001 0.000 0.244 65 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 65 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486