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 2i08_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLYDKD GDGTITTKEL GTVMRSLGLN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARIM 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.000 3 Q C 0.000 176.024 176.000 0.041 0.000 0.000 3 Q CA 0.000 55.821 55.803 0.029 0.000 0.000 3 Q CB 0.000 28.752 28.738 0.024 0.000 0.000 4 L N 3.178 124.428 121.223 0.044 0.000 2.257 4 L HA 0.611 4.951 4.340 -0.000 0.000 0.290 4 L C -0.037 176.864 176.870 0.051 0.000 1.044 4 L CA 0.396 55.273 54.840 0.062 0.000 0.810 4 L CB 1.415 43.517 42.059 0.071 0.000 1.193 4 L HN 0.646 nan 8.230 nan 0.000 0.425 5 T N -0.091 114.493 114.554 0.051 0.000 2.912 5 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 5 T C 0.756 175.479 174.700 0.039 0.000 0.989 5 T CA -0.583 61.539 62.100 0.035 0.000 0.995 5 T CB 1.088 69.969 68.868 0.022 0.000 1.077 5 T HN 0.671 nan 8.240 nan 0.000 0.531 6 E N -0.171 120.045 120.200 0.026 0.000 2.208 6 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 6 E C 1.914 178.527 176.600 0.022 0.000 0.988 6 E CA 0.580 56.995 56.400 0.026 0.000 0.828 6 E CB 0.053 29.762 29.700 0.015 0.000 0.763 6 E HN 0.833 nan 8.360 nan 0.000 0.478 7 E N 1.363 121.569 120.200 0.009 0.000 2.077 7 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 7 E C 2.031 178.612 176.600 -0.031 0.000 0.989 7 E CA 1.006 57.402 56.400 -0.007 0.000 0.800 7 E CB 0.126 29.818 29.700 -0.014 0.000 0.746 7 E HN 0.268 nan 8.360 nan 0.000 0.452 8 Q N 0.227 120.010 119.800 -0.028 0.000 2.030 8 Q HA -0.188 4.151 4.340 -0.000 0.000 0.204 8 Q C 2.403 178.393 176.000 -0.017 0.000 0.986 8 Q CA 1.844 57.599 55.803 -0.080 0.000 0.843 8 Q CB -0.162 28.596 28.738 0.033 0.000 0.904 8 Q HN 0.409 nan 8.270 nan 0.000 0.420 9 I N 0.417 121.062 120.570 0.125 0.000 2.264 9 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 9 I C 2.390 178.615 176.117 0.181 0.000 1.111 9 I CA 1.000 62.432 61.300 0.220 0.000 1.382 9 I CB -0.435 37.644 38.000 0.131 0.000 1.060 9 I HN 0.184 nan 8.210 nan 0.000 0.418 10 A N 0.721 123.590 122.820 0.082 0.000 1.898 10 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 10 A C 2.223 179.851 177.584 0.074 0.000 1.181 10 A CA 1.453 53.534 52.037 0.073 0.000 0.620 10 A CB -0.469 18.551 19.000 0.034 0.000 0.819 10 A HN 0.482 nan 8.150 nan 0.000 0.442 11 E N -1.029 119.163 120.200 -0.014 0.000 2.150 11 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 11 E C 1.652 178.262 176.600 0.016 0.000 0.985 11 E CA 0.925 57.288 56.400 -0.061 0.000 0.814 11 E CB -0.346 29.222 29.700 -0.220 0.000 0.752 11 E HN 0.615 nan 8.360 nan 0.000 0.466 12 F N 2.013 122.084 119.950 0.201 0.000 2.146 12 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 12 F C 2.264 178.264 175.800 0.335 0.000 1.096 12 F CA 0.887 59.047 58.000 0.267 0.000 1.275 12 F CB -0.372 38.799 39.000 0.285 0.000 1.008 12 F HN -0.128 nan 8.300 nan 0.000 0.480 13 K N 0.112 120.839 120.400 0.545 0.000 2.063 13 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 13 K C 1.945 178.743 176.600 0.329 0.000 1.048 13 K CA 1.806 58.375 56.287 0.470 0.000 0.928 13 K CB -0.294 32.368 32.500 0.270 0.000 0.713 13 K HN 0.335 nan 8.250 nan 0.000 0.442 14 E N 0.346 120.686 120.200 0.234 0.000 2.051 14 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 14 E C 2.055 178.766 176.600 0.185 0.000 0.991 14 E CA 1.128 57.628 56.400 0.166 0.000 0.799 14 E CB -0.096 29.671 29.700 0.112 0.000 0.748 14 E HN 0.332 nan 8.360 nan 0.000 0.449 15 A N 0.931 123.901 122.820 0.250 0.000 1.877 15 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 15 A C 2.005 179.695 177.584 0.177 0.000 1.186 15 A CA 1.136 53.362 52.037 0.315 0.000 0.620 15 A CB -0.844 18.460 19.000 0.508 0.000 0.822 15 A HN 0.334 nan 8.150 nan 0.000 0.443 16 F N 1.283 121.080 119.950 -0.255 0.000 2.120 16 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 16 F C 2.561 178.235 175.800 -0.211 0.000 1.095 16 F CA 1.930 59.495 58.000 -0.726 0.000 1.249 16 F CB -0.288 38.401 39.000 -0.518 0.000 0.995 16 F HN 0.195 nan 8.300 nan 0.000 0.480 17 S N 0.246 115.990 115.700 0.074 0.000 2.423 17 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 17 S C 2.085 176.670 174.600 -0.024 0.000 1.014 17 S CA 0.861 59.086 58.200 0.042 0.000 0.965 17 S CB -0.463 62.807 63.200 0.117 0.000 0.785 17 S HN 0.486 nan 8.310 nan 0.000 0.495 18 L N -0.305 120.922 121.223 0.007 0.000 2.141 18 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 18 L C 1.686 178.486 176.870 -0.117 0.000 1.094 18 L CA 1.436 56.255 54.840 -0.035 0.000 0.763 18 L CB -0.139 41.919 42.059 -0.002 0.000 0.908 18 L HN 0.370 nan 8.230 nan 0.000 0.437 19 Y N -1.084 119.073 120.300 -0.237 0.000 2.262 19 Y HA -0.077 4.473 4.550 0.000 0.000 0.295 19 Y C 1.031 176.741 175.900 -0.317 0.000 1.121 19 Y CA 0.480 58.419 58.100 -0.269 0.000 1.144 19 Y CB 0.080 38.330 38.460 -0.350 0.000 1.043 19 Y HN 0.121 nan 8.280 nan 0.000 0.528 20 D N 0.625 120.844 120.400 -0.301 0.000 2.517 20 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 20 D C 0.745 176.979 176.300 -0.110 0.000 1.158 20 D CA 0.074 53.912 54.000 -0.270 0.000 0.992 20 D CB 0.269 40.786 40.800 -0.471 0.000 1.058 20 D HN -0.060 nan 8.370 nan 0.000 0.516 21 K N 1.548 121.903 120.400 -0.075 0.000 2.148 21 K HA -0.090 4.229 4.320 -0.000 0.000 0.204 21 K C 1.063 177.651 176.600 -0.021 0.000 1.050 21 K CA 0.856 57.117 56.287 -0.044 0.000 0.942 21 K CB 0.062 32.535 32.500 -0.044 0.000 0.724 21 K HN 0.529 nan 8.250 nan 0.000 0.446 22 D N -0.695 119.695 120.400 -0.017 0.000 2.339 22 D HA 0.022 4.661 4.640 -0.000 0.000 0.217 22 D C 1.040 177.349 176.300 0.014 0.000 1.050 22 D CA 0.682 54.681 54.000 -0.001 0.000 0.856 22 D CB -0.039 40.760 40.800 -0.001 0.000 0.922 22 D HN 0.201 nan 8.370 nan 0.000 0.518 23 G N 2.041 110.853 108.800 0.020 0.000 2.168 23 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 23 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 23 G C 0.537 175.479 174.900 0.069 0.000 0.997 23 G CA 0.618 45.749 45.100 0.052 0.000 0.708 23 G HN 0.584 nan 8.290 nan 0.000 0.520 24 D N -0.155 120.283 120.400 0.063 0.000 2.319 24 D HA 0.341 4.981 4.640 -0.000 0.000 0.230 24 D C 1.783 178.150 176.300 0.112 0.000 1.094 24 D CA 0.493 54.535 54.000 0.070 0.000 0.856 24 D CB -0.655 40.173 40.800 0.048 0.000 0.915 24 D HN 1.507 nan 8.370 nan 0.000 0.517 25 G N -0.828 108.088 108.800 0.193 0.000 2.184 25 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 25 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 25 G C 0.366 175.487 174.900 0.368 0.000 0.975 25 G CA 0.608 45.892 45.100 0.307 0.000 0.642 25 G HN 0.688 nan 8.290 nan 0.000 0.536 26 T N 0.084 114.773 114.554 0.226 0.000 2.887 26 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 26 T C -0.120 174.613 174.700 0.055 0.000 1.021 26 T CA -0.619 61.594 62.100 0.189 0.000 1.000 26 T CB 1.071 70.007 68.868 0.113 0.000 1.034 26 T HN 0.365 nan 8.240 nan 0.000 0.467 27 I N 4.259 124.836 120.570 0.012 0.000 2.321 27 I HA 0.320 4.489 4.170 -0.000 0.000 0.291 27 I C 1.082 177.200 176.117 0.000 0.000 0.998 27 I CA -0.634 60.626 61.300 -0.068 0.000 1.227 27 I CB 1.685 39.599 38.000 -0.145 0.000 1.368 27 I HN 0.691 nan 8.210 nan 0.000 0.466 28 T N 0.007 114.562 114.554 0.002 0.000 2.897 28 T HA 0.190 4.540 4.350 -0.000 0.000 0.278 28 T C 1.352 176.065 174.700 0.022 0.000 0.981 28 T CA -0.137 61.972 62.100 0.015 0.000 0.973 28 T CB 1.403 70.277 68.868 0.010 0.000 1.092 28 T HN 0.713 nan 8.240 nan 0.000 0.543 29 T N -1.177 113.389 114.554 0.021 0.000 2.833 29 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 29 T C 1.663 176.374 174.700 0.019 0.000 1.054 29 T CA 0.701 62.815 62.100 0.023 0.000 1.135 29 T CB -0.437 68.442 68.868 0.018 0.000 0.869 29 T HN 0.453 nan 8.240 nan 0.000 0.466 30 K N 1.541 121.948 120.400 0.011 0.000 2.026 30 K HA 0.036 4.355 4.320 -0.000 0.000 0.208 30 K C 2.420 179.020 176.600 0.001 0.000 1.048 30 K CA 1.501 57.791 56.287 0.004 0.000 0.929 30 K CB -0.495 32.005 32.500 0.000 0.000 0.713 30 K HN 0.612 nan 8.250 nan 0.000 0.439 31 E N -0.112 120.090 120.200 0.003 0.000 2.106 31 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 31 E C 1.824 178.437 176.600 0.023 0.000 0.984 31 E CA 0.626 57.024 56.400 -0.003 0.000 0.806 31 E CB -0.105 29.588 29.700 -0.013 0.000 0.750 31 E HN 0.019 nan 8.360 nan 0.000 0.458 32 L N 0.662 121.925 121.223 0.067 0.000 2.017 32 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 32 L C 2.231 179.132 176.870 0.052 0.000 1.073 32 L CA 2.072 56.984 54.840 0.121 0.000 0.745 32 L CB -0.942 41.185 42.059 0.115 0.000 0.894 32 L HN 0.111 nan 8.230 nan 0.000 0.432 33 G N -1.730 107.086 108.800 0.026 0.000 2.442 33 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.219 33 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.219 33 G C 1.520 176.410 174.900 -0.015 0.000 1.141 33 G CA 1.502 46.606 45.100 0.007 0.000 0.763 33 G HN 0.523 nan 8.290 nan 0.000 0.554 34 T N -0.706 113.830 114.554 -0.030 0.000 2.746 34 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 34 T C 2.285 176.935 174.700 -0.083 0.000 1.039 34 T CA 1.496 63.565 62.100 -0.051 0.000 1.142 34 T CB -0.485 68.349 68.868 -0.056 0.000 0.866 34 T HN 0.038 nan 8.240 nan 0.000 0.444 35 V N 1.450 121.288 119.914 -0.127 0.000 2.358 35 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 35 V C 2.847 178.877 176.094 -0.107 0.000 1.047 35 V CA 1.507 63.687 62.300 -0.200 0.000 1.035 35 V CB -0.671 30.879 31.823 -0.455 0.000 0.658 35 V HN 0.383 nan 8.190 nan 0.000 0.452 36 M N -0.396 119.176 119.600 -0.047 0.000 2.175 36 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 36 M C 2.271 178.560 176.300 -0.018 0.000 1.063 36 M CA 1.550 56.843 55.300 -0.012 0.000 1.119 36 M CB -1.298 31.311 32.600 0.016 0.000 1.377 36 M HN 0.261 nan 8.290 nan 0.000 0.415 37 R N -0.450 120.036 120.500 -0.023 0.000 2.120 37 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 37 R C 2.294 178.578 176.300 -0.027 0.000 1.123 37 R CA 1.470 57.558 56.100 -0.021 0.000 0.975 37 R CB -0.290 29.998 30.300 -0.019 0.000 0.866 37 R HN 0.321 nan 8.270 nan 0.000 0.446 38 S N 1.031 116.707 115.700 -0.041 0.000 2.423 38 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 38 S C 1.785 176.365 174.600 -0.034 0.000 1.014 38 S CA 0.736 58.911 58.200 -0.043 0.000 0.965 38 S CB -0.022 63.140 63.200 -0.063 0.000 0.785 38 S HN 0.266 nan 8.310 nan 0.000 0.495 39 L N 0.249 121.453 121.223 -0.031 0.000 2.395 39 L HA 0.079 4.419 4.340 -0.000 0.000 0.218 39 L C 1.771 178.634 176.870 -0.010 0.000 1.130 39 L CA 0.808 55.638 54.840 -0.017 0.000 0.826 39 L CB -0.266 41.787 42.059 -0.009 0.000 0.941 39 L HN 0.571 nan 8.230 nan 0.000 0.451 40 G N -0.660 108.133 108.800 -0.011 0.000 2.175 40 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.182 40 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.182 40 G C 0.024 174.922 174.900 -0.004 0.000 1.003 40 G CA -0.442 44.654 45.100 -0.007 0.000 0.666 40 G HN 0.138 nan 8.290 nan 0.000 0.506 41 L N -0.184 121.037 121.223 -0.003 0.000 2.416 41 L HA 0.730 5.070 4.340 -0.000 0.000 0.263 41 L C 0.533 177.403 176.870 -0.001 0.000 1.065 41 L CA -1.046 53.794 54.840 -0.000 0.000 0.798 41 L CB 1.503 43.565 42.059 0.005 0.000 1.267 41 L HN 0.098 nan 8.230 nan 0.000 0.467 42 N N 0.731 119.432 118.700 0.001 0.000 2.711 42 N HA 0.265 5.004 4.740 -0.000 0.000 0.263 42 N C -2.574 172.937 175.510 0.003 0.000 1.667 42 N CA -1.012 52.038 53.050 0.000 0.000 0.785 42 N CB 0.521 39.007 38.487 -0.001 0.000 1.231 42 N HN 0.255 nan 8.380 nan 0.000 0.503 43 P HA 0.234 nan 4.420 nan 0.000 0.274 43 P C -0.018 177.286 177.300 0.006 0.000 1.231 43 P CA -0.164 62.940 63.100 0.007 0.000 0.790 43 P CB 0.827 32.535 31.700 0.012 0.000 0.951 44 T N -2.026 112.531 114.554 0.006 0.000 2.849 44 T HA 0.086 4.436 4.350 -0.000 0.000 0.284 44 T C 1.247 175.952 174.700 0.008 0.000 1.004 44 T CA -0.296 61.807 62.100 0.006 0.000 1.021 44 T CB 1.054 69.925 68.868 0.005 0.000 1.013 44 T HN 0.450 nan 8.240 nan 0.000 0.527 45 E N 1.282 121.486 120.200 0.007 0.000 2.097 45 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 45 E C 2.196 178.802 176.600 0.010 0.000 1.000 45 E CA 2.039 58.444 56.400 0.008 0.000 0.804 45 E CB -0.948 28.756 29.700 0.007 0.000 0.740 45 E HN 0.814 nan 8.360 nan 0.000 0.454 46 A N 0.333 123.158 122.820 0.008 0.000 1.930 46 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 46 A C 2.073 179.662 177.584 0.009 0.000 1.175 46 A CA 1.544 53.586 52.037 0.008 0.000 0.627 46 A CB -0.506 18.498 19.000 0.006 0.000 0.815 46 A HN 0.371 nan 8.150 nan 0.000 0.443 47 E N -0.609 119.596 120.200 0.009 0.000 2.072 47 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 47 E C 1.737 178.345 176.600 0.014 0.000 0.985 47 E CA 0.883 57.290 56.400 0.010 0.000 0.801 47 E CB -0.170 29.536 29.700 0.010 0.000 0.750 47 E HN 0.390 nan 8.360 nan 0.000 0.452 48 L N 0.843 122.076 121.223 0.017 0.000 2.093 48 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 48 L C 2.380 179.263 176.870 0.021 0.000 1.085 48 L CA 1.623 56.477 54.840 0.023 0.000 0.755 48 L CB -0.809 41.264 42.059 0.023 0.000 0.904 48 L HN 0.095 nan 8.230 nan 0.000 0.435 49 Q N -0.374 119.436 119.800 0.016 0.000 2.123 49 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 49 Q C 1.792 177.799 176.000 0.012 0.000 0.966 49 Q CA 1.445 57.257 55.803 0.015 0.000 0.845 49 Q CB -0.114 28.631 28.738 0.012 0.000 0.907 49 Q HN 0.412 nan 8.270 nan 0.000 0.439 50 D N -0.280 120.126 120.400 0.010 0.000 2.182 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 50 D C 1.718 178.022 176.300 0.008 0.000 0.986 50 D CA 1.220 55.225 54.000 0.008 0.000 0.847 50 D CB -0.180 40.624 40.800 0.006 0.000 0.942 50 D HN 0.396 nan 8.370 nan 0.000 0.467 51 M N 0.150 119.757 119.600 0.011 0.000 2.132 51 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 51 M C 2.071 178.376 176.300 0.009 0.000 1.065 51 M CA 1.208 56.515 55.300 0.011 0.000 1.122 51 M CB 0.078 32.691 32.600 0.022 0.000 1.365 51 M HN -0.083 nan 8.290 nan 0.000 0.411 52 I N 0.418 120.997 120.570 0.015 0.000 2.226 52 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 52 I C 1.819 177.942 176.117 0.010 0.000 1.100 52 I CA 1.677 62.986 61.300 0.015 0.000 1.374 52 I CB -0.927 37.086 38.000 0.021 0.000 1.057 52 I HN 0.474 nan 8.210 nan 0.000 0.413 53 N N 0.439 119.144 118.700 0.008 0.000 2.137 53 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 53 N C 1.749 177.259 175.510 0.000 0.000 1.017 53 N CA 0.993 54.046 53.050 0.005 0.000 0.859 53 N CB -0.045 38.445 38.487 0.005 0.000 1.002 53 N HN 0.347 nan 8.380 nan 0.000 0.428 54 E N 0.430 120.628 120.200 -0.003 0.000 2.097 54 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 54 E C 1.808 178.398 176.600 -0.016 0.000 1.000 54 E CA 1.415 57.809 56.400 -0.010 0.000 0.804 54 E CB 0.068 29.760 29.700 -0.013 0.000 0.740 54 E HN 0.399 nan 8.360 nan 0.000 0.454 55 V N -1.597 118.308 119.914 -0.016 0.000 3.528 55 V HA 0.160 4.280 4.120 -0.000 0.000 0.294 55 V C 0.457 176.546 176.094 -0.008 0.000 1.404 55 V CA -0.172 62.115 62.300 -0.022 0.000 1.065 55 V CB 0.320 32.119 31.823 -0.040 0.000 0.904 55 V HN -0.157 nan 8.190 nan 0.000 0.435 56 D N 2.051 122.451 120.400 0.001 0.000 2.541 56 D HA 0.389 5.028 4.640 -0.000 0.000 0.231 56 D C 1.448 177.752 176.300 0.007 0.000 1.163 56 D CA 0.703 54.709 54.000 0.011 0.000 1.077 56 D CB 0.896 41.703 40.800 0.013 0.000 1.110 56 D HN 0.434 nan 8.370 nan 0.000 0.499 57 A N 2.941 125.764 122.820 0.005 0.000 2.067 57 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 57 A C 1.632 179.219 177.584 0.005 0.000 1.158 57 A CA 1.336 53.373 52.037 0.001 0.000 0.661 57 A CB -0.035 18.963 19.000 -0.003 0.000 0.801 57 A HN 0.536 nan 8.150 nan 0.000 0.452 58 D N -2.869 117.537 120.400 0.011 0.000 2.369 58 D HA 0.271 4.911 4.640 -0.000 0.000 0.211 58 D C 1.122 177.429 176.300 0.012 0.000 1.077 58 D CA 0.798 54.805 54.000 0.011 0.000 0.842 58 D CB -0.491 40.318 40.800 0.015 0.000 0.947 58 D HN 0.700 nan 8.370 nan 0.000 0.509 59 G N 1.952 110.759 108.800 0.012 0.000 2.162 59 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 59 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 59 G C 0.830 175.738 174.900 0.014 0.000 0.976 59 G CA 0.509 45.615 45.100 0.011 0.000 0.655 59 G HN 0.570 nan 8.290 nan 0.000 0.533 60 N N 0.602 119.313 118.700 0.018 0.000 2.398 60 N HA 0.344 5.084 4.740 -0.000 0.000 0.188 60 N C 1.737 177.260 175.510 0.022 0.000 1.122 60 N CA 1.189 54.251 53.050 0.020 0.000 0.866 60 N CB -0.226 38.276 38.487 0.024 0.000 0.970 60 N HN 1.655 nan 8.380 nan 0.000 0.462 61 G N -0.780 108.033 108.800 0.022 0.000 2.217 61 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 61 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 61 G C 0.141 175.056 174.900 0.026 0.000 0.990 61 G CA 0.660 45.773 45.100 0.021 0.000 0.627 61 G HN 0.882 nan 8.290 nan 0.000 0.522 62 T N -1.452 113.123 114.554 0.034 0.000 2.887 62 T HA 0.757 5.106 4.350 -0.000 0.000 0.292 62 T C -0.215 174.520 174.700 0.058 0.000 1.087 62 T CA -0.855 61.271 62.100 0.043 0.000 1.009 62 T CB 2.406 71.302 68.868 0.047 0.000 1.203 62 T HN 0.565 nan 8.240 nan 0.000 0.518 63 I N 2.634 123.247 120.570 0.073 0.000 2.331 63 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 63 I C -0.099 176.135 176.117 0.194 0.000 0.998 63 I CA -0.685 60.679 61.300 0.107 0.000 1.267 63 I CB 1.040 39.098 38.000 0.097 0.000 1.386 63 I HN 0.810 nan 8.210 nan 0.000 0.476 64 D N 4.838 125.354 120.400 0.194 0.000 2.569 64 D HA 0.145 4.784 4.640 -0.000 0.000 0.266 64 D C 0.778 177.203 176.300 0.209 0.000 1.164 64 D CA -0.541 53.600 54.000 0.234 0.000 1.071 64 D CB 0.566 41.443 40.800 0.128 0.000 1.183 64 D HN 0.372 nan 8.370 nan 0.000 0.613 65 F N 0.372 120.210 119.950 -0.187 0.000 2.069 65 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 65 F C -0.769 174.975 175.800 -0.094 0.000 1.113 65 F CA 1.681 59.447 58.000 -0.390 0.000 1.214 65 F CB -0.902 37.738 39.000 -0.600 0.000 0.978 65 F HN 0.292 nan 8.300 nan 0.000 0.474 66 P HA -0.171 nan 4.420 nan 0.000 0.220 66 P C 0.909 178.199 177.300 -0.017 0.000 1.148 66 P CA 1.694 64.826 63.100 0.053 0.000 0.803 66 P CB -0.151 31.579 31.700 0.050 0.000 0.782 67 E N -1.186 119.026 120.200 0.019 0.000 2.152 67 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 67 E C 1.850 178.434 176.600 -0.027 0.000 0.983 67 E CA 0.549 56.951 56.400 0.004 0.000 0.818 67 E CB -0.544 29.182 29.700 0.042 0.000 0.758 67 E HN 0.222 nan 8.360 nan 0.000 0.467 68 F N 1.032 120.889 119.950 -0.155 0.000 2.146 68 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 68 F C 1.879 177.499 175.800 -0.299 0.000 1.096 68 F CA 0.683 58.553 58.000 -0.217 0.000 1.275 68 F CB 0.064 38.969 39.000 -0.159 0.000 1.008 68 F HN -0.039 nan 8.300 nan 0.000 0.480 69 L N 0.828 121.836 121.223 -0.357 0.000 2.081 69 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 69 L C 2.875 179.508 176.870 -0.395 0.000 1.080 69 L CA 2.453 56.998 54.840 -0.491 0.000 0.754 69 L CB -1.513 40.322 42.059 -0.372 0.000 0.893 69 L HN 0.480 nan 8.230 nan 0.000 0.433 70 T N -4.537 109.857 114.554 -0.267 0.000 2.904 70 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 70 T C 1.897 176.460 174.700 -0.228 0.000 1.059 70 T CA 1.189 63.168 62.100 -0.201 0.000 1.137 70 T CB -0.295 68.499 68.868 -0.124 0.000 0.879 70 T HN 0.238 nan 8.240 nan 0.000 0.467 71 M N 0.298 119.716 119.600 -0.304 0.000 2.080 71 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 71 M C 2.520 178.624 176.300 -0.327 0.000 1.068 71 M CA 1.593 56.706 55.300 -0.312 0.000 1.109 71 M CB -0.491 31.867 32.600 -0.404 0.000 1.342 71 M HN 0.190 nan 8.290 nan 0.000 0.405 72 M N 0.055 119.375 119.600 -0.467 0.000 2.117 72 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 72 M C 2.504 178.710 176.300 -0.157 0.000 1.065 72 M CA 1.774 56.888 55.300 -0.309 0.000 1.114 72 M CB -1.543 30.860 32.600 -0.329 0.000 1.361 72 M HN 0.359 nan 8.290 nan 0.000 0.408 73 A N -0.041 122.670 122.820 -0.180 0.000 1.972 73 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 73 A C 2.373 179.913 177.584 -0.075 0.000 1.169 73 A CA 1.579 53.554 52.037 -0.103 0.000 0.635 73 A CB -0.535 18.395 19.000 -0.115 0.000 0.810 73 A HN 0.459 nan 8.150 nan 0.000 0.446 74 R N -0.271 120.173 120.500 -0.094 0.000 2.075 74 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 74 R C 2.163 178.434 176.300 -0.049 0.000 1.114 74 R CA 1.337 57.398 56.100 -0.067 0.000 0.972 74 R CB -0.470 29.786 30.300 -0.073 0.000 0.869 74 R HN 0.792 nan 8.270 nan 0.000 0.437 75 I N -1.219 119.317 120.570 -0.057 0.000 2.493 75 I HA -0.055 4.115 4.170 -0.000 0.000 0.254 75 I C 0.487 176.597 176.117 -0.012 0.000 1.160 75 I CA 0.353 61.635 61.300 -0.031 0.000 1.445 75 I CB -0.157 37.827 38.000 -0.026 0.000 1.086 75 I HN -0.040 nan 8.210 nan 0.000 0.433 76 M N 0.000 119.595 119.600 -0.008 0.000 0.000 76 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 76 M CA 0.000 55.306 55.300 0.011 0.000 0.000 76 M CB 0.000 32.617 32.600 0.028 0.000 0.000 76 M HN 0.000 nan 8.290 nan 0.000 0.000