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 8msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPISTALTL VMMRSEVVTP VGIPAEDIPR LVSMTVNRAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 1.053 119.754 118.700 0.002 0.000 2.546 1 N HA 0.431 5.170 4.740 -0.000 0.000 0.286 1 N C -0.030 175.482 175.510 0.002 0.000 1.259 1 N CA -0.222 52.829 53.050 0.002 0.000 0.939 1 N CB 0.130 38.618 38.487 0.002 0.000 1.243 1 N HN 0.438 nan 8.380 nan 0.000 0.511 2 Q N 0.859 120.661 119.800 0.003 0.000 2.296 2 Q HA 0.430 4.769 4.340 -0.000 0.000 0.263 2 Q C -0.294 175.707 176.000 0.002 0.000 1.026 2 Q CA -0.129 55.676 55.803 0.004 0.000 0.912 2 Q CB 1.228 29.969 28.738 0.004 0.000 1.198 2 Q HN 0.660 nan 8.270 nan 0.000 0.407 3 A N 2.948 125.769 122.820 0.002 0.000 2.301 3 A HA 0.596 4.916 4.320 -0.000 0.000 0.312 3 A C -0.130 177.453 177.584 -0.002 0.000 1.182 3 A CA -0.368 51.669 52.037 -0.001 0.000 0.826 3 A CB 0.899 19.899 19.000 0.000 0.000 1.134 3 A HN 0.635 nan 8.150 nan 0.000 0.501 4 S N 0.032 115.727 115.700 -0.008 0.000 2.664 4 S HA 0.550 5.020 4.470 -0.000 0.000 0.304 4 S C -0.176 174.413 174.600 -0.020 0.000 1.099 4 S CA -0.600 57.591 58.200 -0.016 0.000 1.003 4 S CB 1.609 64.797 63.200 -0.021 0.000 1.092 4 S HN 0.596 nan 8.310 nan 0.000 0.525 5 V N 2.385 122.280 119.914 -0.031 0.000 2.470 5 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 5 V C -0.230 175.844 176.094 -0.035 0.000 1.040 5 V CA -0.218 62.063 62.300 -0.033 0.000 1.008 5 V CB 0.571 32.366 31.823 -0.048 0.000 0.990 5 V HN 0.586 nan 8.190 nan 0.000 0.477 6 V N 3.815 123.714 119.914 -0.025 0.000 2.680 6 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 6 V C 0.487 176.569 176.094 -0.021 0.000 1.052 6 V CA -0.859 61.427 62.300 -0.023 0.000 0.908 6 V CB 2.001 33.814 31.823 -0.017 0.000 1.001 6 V HN 0.983 nan 8.190 nan 0.000 0.431 7 A N 2.700 125.508 122.820 -0.021 0.000 2.476 7 A HA 0.153 4.473 4.320 -0.000 0.000 0.275 7 A C 1.053 178.629 177.584 -0.013 0.000 1.133 7 A CA 0.155 52.182 52.037 -0.018 0.000 0.797 7 A CB -0.581 18.408 19.000 -0.018 0.000 1.081 7 A HN 0.969 nan 8.150 nan 0.000 0.510 8 N N 1.562 120.255 118.700 -0.011 0.000 2.463 8 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 8 N C 0.415 175.920 175.510 -0.007 0.000 1.078 8 N CA 0.814 53.859 53.050 -0.008 0.000 0.902 8 N CB 0.100 38.583 38.487 -0.007 0.000 0.970 8 N HN 0.932 nan 8.380 nan 0.000 0.451 9 Q N -0.585 119.210 119.800 -0.008 0.000 2.707 9 Q HA 0.296 4.636 4.340 -0.000 0.000 0.307 9 Q C -1.375 174.620 176.000 -0.008 0.000 0.934 9 Q CA -0.905 54.894 55.803 -0.007 0.000 0.753 9 Q CB 1.198 29.933 28.738 -0.005 0.000 1.478 9 Q HN -0.018 nan 8.270 nan 0.000 0.458 10 L N 1.323 122.542 121.223 -0.007 0.000 2.410 10 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 10 L C -1.148 175.718 176.870 -0.007 0.000 1.152 10 L CA -0.028 54.808 54.840 -0.007 0.000 0.855 10 L CB 0.470 42.526 42.059 -0.006 0.000 1.129 10 L HN 0.580 nan 8.230 nan 0.000 0.463 11 I N 7.549 128.114 120.570 -0.009 0.000 2.307 11 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 11 I C -2.010 174.103 176.117 -0.007 0.000 1.021 11 I CA -1.999 59.296 61.300 -0.008 0.000 1.224 11 I CB 1.041 39.034 38.000 -0.011 0.000 1.376 11 I HN 0.529 nan 8.210 nan 0.000 0.470 12 P HA 0.095 nan 4.420 nan 0.000 0.270 12 P C 0.064 177.362 177.300 -0.003 0.000 1.223 12 P CA -0.294 62.804 63.100 -0.004 0.000 0.785 12 P CB 0.815 32.514 31.700 -0.002 0.000 0.923 13 I N 1.143 121.711 120.570 -0.003 0.000 2.892 13 I HA -0.142 4.027 4.170 -0.000 0.000 0.287 13 I C 0.215 176.332 176.117 -0.000 0.000 1.205 13 I CA 0.670 61.969 61.300 -0.002 0.000 1.409 13 I CB 0.045 38.044 38.000 -0.001 0.000 1.367 13 I HN 0.474 nan 8.210 nan 0.000 0.597 14 S N 2.577 118.278 115.700 0.001 0.000 3.533 14 S HA -0.180 4.290 4.470 -0.000 0.000 0.347 14 S C 0.038 174.640 174.600 0.003 0.000 1.101 14 S CA 0.952 59.154 58.200 0.003 0.000 1.009 14 S CB -2.068 61.134 63.200 0.003 0.000 0.916 14 S HN 0.828 nan 8.310 nan 0.000 0.496 15 T N 1.660 116.215 114.554 0.002 0.000 2.807 15 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 15 T C 0.272 174.973 174.700 0.003 0.000 0.993 15 T CA 0.069 62.171 62.100 0.002 0.000 0.970 15 T CB 1.711 70.579 68.868 0.000 0.000 0.950 15 T HN 0.556 nan 8.240 nan 0.000 0.441 16 A N 3.731 126.554 122.820 0.004 0.000 2.409 16 A HA 0.538 4.858 4.320 -0.000 0.000 0.262 16 A C 0.251 177.838 177.584 0.005 0.000 1.113 16 A CA -0.436 51.605 52.037 0.006 0.000 0.790 16 A CB -0.262 18.742 19.000 0.007 0.000 1.046 16 A HN 0.879 nan 8.150 nan 0.000 0.496 17 L N 2.800 124.027 121.223 0.006 0.000 2.499 17 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 17 L C 1.123 177.997 176.870 0.005 0.000 1.195 17 L CA 0.198 55.040 54.840 0.003 0.000 0.882 17 L CB 0.362 42.423 42.059 0.003 0.000 1.133 17 L HN 0.893 nan 8.230 nan 0.000 0.483 18 T N -0.509 114.046 114.554 0.003 0.000 2.924 18 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 18 T C 1.048 175.750 174.700 0.002 0.000 1.045 18 T CA -0.971 61.131 62.100 0.003 0.000 1.015 18 T CB 1.347 70.216 68.868 0.002 0.000 1.103 18 T HN 0.425 nan 8.240 nan 0.000 0.496 19 L N 1.568 122.793 121.223 0.003 0.000 2.127 19 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 19 L C 2.826 179.697 176.870 0.001 0.000 1.089 19 L CA 1.371 56.213 54.840 0.003 0.000 0.757 19 L CB -0.645 41.416 42.059 0.004 0.000 0.899 19 L HN 0.797 nan 8.230 nan 0.000 0.434 20 V N -4.301 115.613 119.914 0.000 0.000 2.970 20 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 20 V C 2.064 178.157 176.094 -0.003 0.000 1.100 20 V CA 1.054 63.353 62.300 -0.001 0.000 1.122 20 V CB -0.510 31.312 31.823 -0.001 0.000 0.721 20 V HN 0.387 nan 8.190 nan 0.000 0.483 21 M N 0.921 120.519 119.600 -0.003 0.000 2.562 21 M HA 0.279 4.759 4.480 -0.000 0.000 0.257 21 M C 0.692 176.987 176.300 -0.008 0.000 1.099 21 M CA 1.043 56.340 55.300 -0.005 0.000 1.099 21 M CB -0.005 32.592 32.600 -0.006 0.000 1.427 21 M HN 0.629 nan 8.290 nan 0.000 0.489 22 M N 0.078 119.674 119.600 -0.007 0.000 2.326 22 M HA 0.504 4.984 4.480 -0.000 0.000 0.292 22 M C -0.854 175.442 176.300 -0.008 0.000 1.081 22 M CA -0.845 54.449 55.300 -0.010 0.000 0.919 22 M CB 2.366 34.958 32.600 -0.013 0.000 1.634 22 M HN -0.011 nan 8.290 nan 0.000 0.451 23 R N 1.369 121.864 120.500 -0.009 0.000 2.705 23 R HA 0.803 5.143 4.340 -0.000 0.000 0.246 23 R C -0.958 175.337 176.300 -0.008 0.000 1.142 23 R CA -0.678 55.418 56.100 -0.007 0.000 1.114 23 R CB 1.627 31.923 30.300 -0.007 0.000 1.256 23 R HN 0.748 nan 8.270 nan 0.000 0.536 24 S N -0.778 114.919 115.700 -0.006 0.000 2.472 24 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 24 S C -1.208 173.389 174.600 -0.006 0.000 1.099 24 S CA -0.577 57.620 58.200 -0.005 0.000 1.077 24 S CB 0.979 64.177 63.200 -0.002 0.000 1.031 24 S HN 0.611 nan 8.310 nan 0.000 0.487 25 E N 2.292 122.488 120.200 -0.007 0.000 2.375 25 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 25 E C -1.726 174.870 176.600 -0.006 0.000 0.972 25 E CA -0.653 55.743 56.400 -0.006 0.000 0.782 25 E CB 1.889 31.584 29.700 -0.008 0.000 1.229 25 E HN 0.457 nan 8.360 nan 0.000 0.439 26 V N 3.871 123.783 119.914 -0.004 0.000 2.372 26 V HA 0.228 4.348 4.120 -0.000 0.000 0.261 26 V C 0.161 176.252 176.094 -0.005 0.000 1.055 26 V CA -0.195 62.102 62.300 -0.004 0.000 0.930 26 V CB 0.352 32.173 31.823 -0.002 0.000 1.031 26 V HN 0.409 nan 8.190 nan 0.000 0.479 27 V N 2.669 122.579 119.914 -0.006 0.000 3.046 27 V HA 0.883 5.003 4.120 -0.000 0.000 0.316 27 V C -0.201 175.889 176.094 -0.007 0.000 1.104 27 V CA -0.650 61.645 62.300 -0.007 0.000 1.006 27 V CB 2.369 34.185 31.823 -0.010 0.000 1.058 27 V HN 0.652 nan 8.190 nan 0.000 0.440 28 T N 1.801 116.351 114.554 -0.006 0.000 2.881 28 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 28 T C -2.335 172.361 174.700 -0.006 0.000 1.000 28 T CA -0.664 61.433 62.100 -0.005 0.000 0.978 28 T CB 1.221 70.086 68.868 -0.004 0.000 0.997 28 T HN 1.002 nan 8.240 nan 0.000 0.443 29 P HA 0.337 nan 4.420 nan 0.000 0.272 29 P C -0.464 176.832 177.300 -0.008 0.000 1.230 29 P CA -0.482 62.614 63.100 -0.006 0.000 0.788 29 P CB 0.530 32.227 31.700 -0.006 0.000 0.949 30 V N 0.797 120.708 119.914 -0.005 0.000 2.686 30 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 30 V C 1.198 177.285 176.094 -0.012 0.000 1.055 30 V CA 0.655 62.952 62.300 -0.007 0.000 1.050 30 V CB 0.768 32.591 31.823 -0.000 0.000 0.984 30 V HN 1.005 nan 8.190 nan 0.000 0.482 31 G N 2.762 111.550 108.800 -0.021 0.000 3.122 31 G HA2 0.577 4.537 3.960 -0.000 0.000 0.180 31 G HA3 0.577 4.537 3.960 -0.000 0.000 0.180 31 G C -0.264 174.609 174.900 -0.044 0.000 1.279 31 G CA -1.164 43.912 45.100 -0.039 0.000 0.987 31 G HN 0.592 nan 8.290 nan 0.000 0.589 32 I N 3.155 123.668 120.570 -0.096 0.000 2.828 32 I HA 0.042 4.211 4.170 -0.000 0.000 0.292 32 I C -1.624 174.473 176.117 -0.033 0.000 1.206 32 I CA -0.798 60.434 61.300 -0.113 0.000 1.420 32 I CB 0.641 38.474 38.000 -0.278 0.000 1.368 32 I HN 0.164 nan 8.210 nan 0.000 0.556 33 P HA -0.057 nan 4.420 nan 0.000 0.265 33 P C 0.346 177.657 177.300 0.019 0.000 1.193 33 P CA -0.004 63.111 63.100 0.025 0.000 0.765 33 P CB 0.812 32.538 31.700 0.044 0.000 0.823 34 A N 4.000 126.826 122.820 0.010 0.000 2.076 34 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 34 A C 1.970 179.564 177.584 0.017 0.000 1.160 34 A CA 1.710 53.752 52.037 0.008 0.000 0.653 34 A CB -1.115 17.888 19.000 0.004 0.000 0.801 34 A HN 0.711 nan 8.150 nan 0.000 0.455 35 E N -0.289 119.925 120.200 0.023 0.000 2.219 35 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 35 E C 0.227 176.851 176.600 0.039 0.000 0.998 35 E CA 1.412 57.829 56.400 0.027 0.000 0.818 35 E CB -0.413 29.303 29.700 0.028 0.000 0.741 35 E HN 0.474 nan 8.360 nan 0.000 0.477 36 D N 0.481 120.915 120.400 0.056 0.000 2.328 36 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 36 D C 1.665 178.004 176.300 0.065 0.000 1.066 36 D CA 0.027 54.077 54.000 0.083 0.000 0.861 36 D CB 0.061 40.959 40.800 0.163 0.000 0.912 36 D HN 0.336 nan 8.370 nan 0.000 0.521 37 I N 1.951 122.543 120.570 0.036 0.000 2.179 37 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 37 I C -0.481 175.652 176.117 0.028 0.000 1.088 37 I CA 1.105 62.420 61.300 0.025 0.000 1.357 37 I CB -1.341 36.667 38.000 0.013 0.000 1.051 37 I HN 0.022 nan 8.210 nan 0.000 0.409 38 P HA -0.237 nan 4.420 nan 0.000 0.216 38 P C 1.509 178.827 177.300 0.030 0.000 1.150 38 P CA 1.706 64.820 63.100 0.024 0.000 0.843 38 P CB -0.251 31.460 31.700 0.019 0.000 0.787 39 R N 0.121 120.647 120.500 0.042 0.000 2.090 39 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 39 R C 2.464 178.805 176.300 0.068 0.000 1.110 39 R CA 0.816 56.947 56.100 0.052 0.000 0.973 39 R CB -0.655 29.685 30.300 0.066 0.000 0.869 39 R HN 0.147 nan 8.270 nan 0.000 0.440 40 L N 1.179 122.446 121.223 0.075 0.000 2.291 40 L HA 0.033 4.372 4.340 -0.000 0.000 0.214 40 L C 0.607 177.501 176.870 0.040 0.000 1.120 40 L CA -0.023 54.857 54.840 0.068 0.000 0.799 40 L CB -0.078 42.006 42.059 0.043 0.000 0.925 40 L HN -0.045 nan 8.230 nan 0.000 0.446 41 V N 1.080 121.012 119.914 0.030 0.000 2.555 41 V HA -0.146 3.974 4.120 -0.000 0.000 0.299 41 V C 1.222 177.328 176.094 0.021 0.000 1.012 41 V CA 1.221 63.533 62.300 0.020 0.000 1.180 41 V CB 0.428 32.261 31.823 0.016 0.000 0.887 41 V HN 0.642 nan 8.190 nan 0.000 0.476 42 S N 2.087 117.798 115.700 0.018 0.000 2.659 42 S HA -0.175 4.295 4.470 -0.000 0.000 0.264 42 S C 0.372 174.985 174.600 0.020 0.000 1.310 42 S CA 0.984 59.193 58.200 0.016 0.000 1.262 42 S CB -0.993 62.216 63.200 0.015 0.000 1.548 42 S HN 0.710 nan 8.310 nan 0.000 0.657 43 M N 2.008 121.625 119.600 0.029 0.000 2.240 43 M HA 0.285 4.764 4.480 -0.000 0.000 0.333 43 M C 0.949 177.263 176.300 0.024 0.000 1.110 43 M CA 0.508 55.829 55.300 0.035 0.000 1.173 43 M CB 0.431 33.066 32.600 0.059 0.000 1.458 43 M HN 0.414 nan 8.290 nan 0.000 0.458 44 T N -0.824 113.744 114.554 0.023 0.000 2.943 44 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 44 T C -0.281 174.426 174.700 0.013 0.000 1.015 44 T CA -0.995 61.114 62.100 0.014 0.000 1.042 44 T CB 1.635 70.510 68.868 0.012 0.000 1.055 44 T HN 0.429 nan 8.240 nan 0.000 0.500 45 V N 2.689 122.606 119.914 0.004 0.000 2.644 45 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 45 V C 0.789 176.884 176.094 0.001 0.000 1.053 45 V CA -0.628 61.670 62.300 -0.003 0.000 0.987 45 V CB 1.290 33.108 31.823 -0.009 0.000 1.006 45 V HN 1.101 nan 8.190 nan 0.000 0.472 46 N N 3.880 122.580 118.700 -0.000 0.000 2.230 46 N HA 0.110 4.849 4.740 -0.000 0.000 0.202 46 N C 0.089 175.599 175.510 -0.001 0.000 1.119 46 N CA -0.327 52.725 53.050 0.002 0.000 0.851 46 N CB 0.244 38.735 38.487 0.006 0.000 0.990 46 N HN 0.733 nan 8.380 nan 0.000 0.497 47 R N -1.703 118.794 120.500 -0.004 0.000 2.764 47 R HA 0.765 5.105 4.340 -0.000 0.000 0.270 47 R C -1.370 174.926 176.300 -0.007 0.000 1.014 47 R CA -0.978 55.119 56.100 -0.005 0.000 0.904 47 R CB 0.752 31.048 30.300 -0.007 0.000 1.236 47 R HN -0.087 nan 8.270 nan 0.000 0.466 48 A N 1.411 124.227 122.820 -0.007 0.000 2.477 48 A HA 0.421 4.741 4.320 -0.000 0.000 0.246 48 A C -0.212 177.366 177.584 -0.010 0.000 1.078 48 A CA -0.423 51.609 52.037 -0.007 0.000 0.770 48 A CB 0.584 19.580 19.000 -0.006 0.000 1.011 48 A HN 0.388 nan 8.150 nan 0.000 0.494 49 V N 6.508 126.414 119.914 -0.012 0.000 2.313 49 V HA 0.311 4.430 4.120 -0.000 0.000 0.278 49 V C -1.982 174.105 176.094 -0.013 0.000 1.017 49 V CA -1.406 60.885 62.300 -0.015 0.000 0.823 49 V CB 1.297 33.108 31.823 -0.021 0.000 1.010 49 V HN 0.862 nan 8.190 nan 0.000 0.443 50 P HA 0.076 nan 4.420 nan 0.000 0.271 50 P C -0.223 177.070 177.300 -0.011 0.000 1.233 50 P CA -0.488 62.606 63.100 -0.010 0.000 0.789 50 P CB 0.967 32.662 31.700 -0.009 0.000 0.951 51 L N 1.297 122.515 121.223 -0.009 0.000 2.559 51 L HA 0.261 4.601 4.340 -0.000 0.000 0.274 51 L C 1.400 178.264 176.870 -0.010 0.000 1.205 51 L CA 1.968 56.803 54.840 -0.009 0.000 0.907 51 L CB -1.099 40.956 42.059 -0.007 0.000 1.153 51 L HN 0.844 nan 8.230 nan 0.000 0.490 52 G N 2.072 110.865 108.800 -0.011 0.000 2.175 52 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 52 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 52 G C 0.507 175.399 174.900 -0.014 0.000 0.982 52 G CA 0.244 45.338 45.100 -0.011 0.000 0.641 52 G HN 0.835 nan 8.290 nan 0.000 0.527 53 T N 2.390 116.935 114.554 -0.016 0.000 2.901 53 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 53 T C 0.705 175.390 174.700 -0.024 0.000 1.012 53 T CA 0.785 62.873 62.100 -0.019 0.000 1.135 53 T CB 1.149 70.005 68.868 -0.019 0.000 0.936 53 T HN 0.258 nan 8.240 nan 0.000 0.539 54 T N 4.274 118.812 114.554 -0.027 0.000 2.851 54 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 54 T C 0.292 174.964 174.700 -0.047 0.000 0.977 54 T CA -0.623 61.456 62.100 -0.034 0.000 1.126 54 T CB 0.224 69.073 68.868 -0.031 0.000 0.916 54 T HN 0.222 nan 8.240 nan 0.000 0.529 55 L N 4.697 125.882 121.223 -0.063 0.000 2.369 55 L HA 0.264 4.604 4.340 -0.000 0.000 0.279 55 L C 0.468 177.266 176.870 -0.119 0.000 1.108 55 L CA 0.296 55.082 54.840 -0.089 0.000 0.852 55 L CB 0.243 42.238 42.059 -0.106 0.000 1.169 55 L HN 0.456 nan 8.230 nan 0.000 0.452 56 M N 4.965 124.500 119.600 -0.108 0.000 2.409 56 M HA 0.325 4.805 4.480 -0.000 0.000 0.329 56 M C -1.307 174.894 176.300 -0.164 0.000 1.180 56 M CA -2.310 52.925 55.300 -0.108 0.000 1.053 56 M CB 0.946 33.511 32.600 -0.059 0.000 1.586 56 M HN 0.190 nan 8.290 nan 0.000 0.461 57 P HA -0.230 nan 4.420 nan 0.000 0.217 57 P C 0.727 178.009 177.300 -0.030 0.000 1.162 57 P CA 1.681 64.689 63.100 -0.153 0.000 0.901 57 P CB -0.135 31.604 31.700 0.064 0.000 0.793 58 D N -1.237 119.161 120.400 -0.003 0.000 2.403 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.227 58 D C 1.317 177.616 176.300 -0.003 0.000 0.995 58 D CA 0.979 54.986 54.000 0.012 0.000 0.928 58 D CB -0.554 40.251 40.800 0.009 0.000 0.887 58 D HN 0.299 nan 8.370 nan 0.000 0.529 59 M N 0.198 119.779 119.600 -0.031 0.000 2.492 59 M HA 0.110 4.590 4.480 -0.000 0.000 0.255 59 M C 0.290 176.578 176.300 -0.020 0.000 1.139 59 M CA 0.165 55.448 55.300 -0.028 0.000 1.096 59 M CB 1.258 33.830 32.600 -0.045 0.000 1.360 59 M HN -0.205 nan 8.290 nan 0.000 0.480 60 V N 2.356 122.259 119.914 -0.018 0.000 2.370 60 V HA 0.230 4.349 4.120 -0.000 0.000 0.283 60 V C 0.068 176.203 176.094 0.067 0.000 1.023 60 V CA -1.057 61.251 62.300 0.013 0.000 0.857 60 V CB 1.309 33.126 31.823 -0.010 0.000 0.985 60 V HN 0.196 nan 8.190 nan 0.000 0.443 61 K N 3.257 123.688 120.400 0.051 0.000 2.368 61 K HA 0.422 4.742 4.320 -0.000 0.000 0.282 61 K C 1.240 177.882 176.600 0.071 0.000 1.035 61 K CA 0.674 56.993 56.287 0.053 0.000 0.973 61 K CB 0.746 33.266 32.500 0.033 0.000 0.957 61 K HN 1.082 nan 8.250 nan 0.000 0.474 62 G N 2.379 111.220 108.800 0.068 0.000 2.199 62 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 62 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 62 G C -0.232 174.710 174.900 0.071 0.000 0.982 62 G CA -0.014 45.118 45.100 0.053 0.000 0.632 62 G HN 0.677 nan 8.290 nan 0.000 0.529 63 Y N 1.889 122.189 120.300 -0.000 0.000 2.587 63 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 63 Y C 0.356 176.256 175.900 -0.000 0.000 1.061 63 Y CA 0.078 58.178 58.100 -0.000 0.000 1.370 63 Y CB 0.285 38.745 38.460 -0.000 0.000 1.163 63 Y HN 0.779 nan 8.280 nan 0.000 0.527 64 A N 5.722 128.273 122.820 -0.447 0.000 2.446 64 A HA 0.846 5.166 4.320 -0.000 0.000 0.282 64 A C -1.148 176.138 177.584 -0.497 0.000 1.102 64 A CA -0.038 51.796 52.037 -0.338 0.000 0.737 64 A CB 0.334 19.245 19.000 -0.149 0.000 1.212 64 A HN 0.966 nan 8.150 nan 0.000 0.434 65 A N 0.000 122.498 122.820 -0.537 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 65 A CA 0.000 51.824 52.037 -0.354 0.000 0.836 65 A CB 0.000 18.793 19.000 -0.346 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486