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 2z8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKVSVDQDT CIGCAICASL cPDVFEMNDE GKAQPKVEVI EDEELYNcAK DATA SEQUENCE EAMEACPVSA ITIEEA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.251 177.584 -0.554 0.000 1.274 1 A CA 0.000 51.728 52.037 -0.515 0.000 0.836 1 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 2 W N 0.975 122.246 121.300 -0.048 0.000 2.689 2 W HA 0.634 5.295 4.660 0.002 0.000 0.340 2 W C -0.035 176.489 176.519 0.008 0.000 1.060 2 W CA -0.618 56.718 57.345 -0.016 0.000 1.218 2 W CB 2.216 31.695 29.460 0.031 0.000 1.410 2 W HN 0.810 nan 8.180 nan 0.000 0.528 3 K N 2.036 122.581 120.400 0.243 0.000 2.413 3 K HA 0.491 4.813 4.320 0.003 0.000 0.257 3 K C -1.197 175.486 176.600 0.138 0.000 0.946 3 K CA -0.376 55.995 56.287 0.140 0.000 0.823 3 K CB 1.853 34.401 32.500 0.081 0.000 1.109 3 K HN 0.257 nan 8.250 nan 0.000 0.427 4 V N 2.433 122.397 119.914 0.083 0.000 2.617 4 V HA 0.390 4.511 4.120 0.003 0.000 0.298 4 V C -0.256 175.878 176.094 0.067 0.000 1.048 4 V CA -0.490 61.851 62.300 0.067 0.000 0.964 4 V CB 1.704 33.499 31.823 -0.046 0.000 1.004 4 V HN 0.816 nan 8.190 nan 0.000 0.466 5 S N 2.144 117.906 115.700 0.103 0.000 2.536 5 S HA 0.691 5.163 4.470 0.003 0.000 0.287 5 S C -0.867 173.809 174.600 0.127 0.000 1.101 5 S CA -0.545 57.712 58.200 0.095 0.000 0.950 5 S CB 2.069 65.314 63.200 0.074 0.000 1.056 5 S HN 0.431 nan 8.310 nan 0.000 0.481 6 V N 2.596 122.581 119.914 0.117 0.000 2.409 6 V HA 0.314 4.435 4.120 0.003 0.000 0.291 6 V C -0.416 175.718 176.094 0.066 0.000 1.020 6 V CA -0.860 61.505 62.300 0.109 0.000 0.848 6 V CB 1.696 33.602 31.823 0.138 0.000 0.990 6 V HN 0.869 nan 8.190 nan 0.000 0.430 7 D N 4.379 124.809 120.400 0.048 0.000 2.349 7 D HA 0.043 4.684 4.640 0.003 0.000 0.266 7 D C 1.175 177.491 176.300 0.027 0.000 1.293 7 D CA 0.121 54.142 54.000 0.034 0.000 0.926 7 D CB 1.285 42.100 40.800 0.026 0.000 1.090 7 D HN 0.455 nan 8.370 nan 0.000 0.502 8 Q N 2.641 122.457 119.800 0.027 0.000 2.226 8 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 8 Q C 0.715 176.724 176.000 0.015 0.000 0.975 8 Q CA 0.969 56.786 55.803 0.022 0.000 0.866 8 Q CB 0.208 28.959 28.738 0.022 0.000 0.915 8 Q HN 0.606 nan 8.270 nan 0.000 0.440 9 D N -0.787 119.621 120.400 0.013 0.000 2.323 9 D HA -0.050 4.592 4.640 0.003 0.000 0.209 9 D C 1.632 177.935 176.300 0.006 0.000 0.973 9 D CA 0.913 54.918 54.000 0.009 0.000 0.874 9 D CB 0.255 41.061 40.800 0.009 0.000 0.930 9 D HN 0.194 nan 8.370 nan 0.000 0.521 10 T N -0.931 113.627 114.554 0.006 0.000 3.042 10 T HA -0.016 4.336 4.350 0.003 0.000 0.245 10 T C 1.020 175.718 174.700 -0.004 0.000 1.029 10 T CA -0.076 62.025 62.100 0.001 0.000 1.120 10 T CB -0.341 68.528 68.868 0.002 0.000 0.917 10 T HN 0.175 nan 8.240 nan 0.000 0.467 11 C N 3.842 123.141 119.300 -0.002 0.000 2.465 11 C HA 0.150 4.612 4.460 0.003 0.000 0.402 11 C C 1.808 176.791 174.990 -0.011 0.000 1.448 11 C CA -0.142 58.870 59.018 -0.010 0.000 1.589 11 C CB -1.510 26.229 27.740 -0.002 0.000 2.535 11 C HN 0.660 nan 8.230 nan 0.000 0.600 12 I N 3.682 124.240 120.570 -0.020 0.000 3.976 12 I HA 0.376 4.548 4.170 0.003 0.000 0.337 12 I C 1.357 177.462 176.117 -0.019 0.000 1.359 12 I CA 0.422 61.712 61.300 -0.018 0.000 1.098 12 I CB -0.660 37.328 38.000 -0.019 0.000 1.027 12 I HN 0.911 nan 8.210 nan 0.000 0.394 13 G N 2.420 111.207 108.800 -0.022 0.000 2.221 13 G HA2 -0.348 3.614 3.960 0.003 0.000 0.265 13 G HA3 -0.348 3.614 3.960 0.003 0.000 0.265 13 G C 0.872 175.755 174.900 -0.028 0.000 1.041 13 G CA 0.425 45.512 45.100 -0.021 0.000 0.807 13 G HN 0.845 nan 8.290 nan 0.000 0.502 14 C N -2.109 117.167 119.300 -0.040 0.000 2.456 14 C HA 0.528 4.990 4.460 0.003 0.000 0.279 14 C C 2.627 177.588 174.990 -0.048 0.000 1.427 14 C CA 1.035 60.027 59.018 -0.043 0.000 1.778 14 C CB -0.877 26.834 27.740 -0.050 0.000 1.842 14 C HN 2.479 nan 8.230 nan 0.000 0.531 15 A N 0.576 123.362 122.820 -0.058 0.000 2.945 15 A HA -0.267 4.054 4.320 0.003 0.000 0.263 15 A C 1.152 178.687 177.584 -0.081 0.000 1.293 15 A CA 1.442 53.444 52.037 -0.059 0.000 0.944 15 A CB -2.414 16.569 19.000 -0.030 0.000 1.093 15 A HN 0.739 nan 8.150 nan 0.000 0.786 16 I N -0.932 119.577 120.570 -0.102 0.000 2.208 16 I HA -0.403 3.769 4.170 0.003 0.000 0.245 16 I C 2.529 178.547 176.117 -0.164 0.000 1.097 16 I CA 2.151 63.383 61.300 -0.113 0.000 1.363 16 I CB -0.495 37.438 38.000 -0.113 0.000 1.051 16 I HN 0.692 nan 8.210 nan 0.000 0.413 17 C N 0.587 119.716 119.300 -0.286 0.000 2.440 17 C HA -0.078 4.383 4.460 0.003 0.000 0.278 17 C C 3.163 178.005 174.990 -0.245 0.000 1.295 17 C CA 0.721 59.428 59.018 -0.518 0.000 1.738 17 C CB -1.323 25.703 27.740 -1.191 0.000 1.987 17 C HN 0.598 nan 8.230 nan 0.000 0.492 18 A N 0.568 123.328 122.820 -0.101 0.000 1.930 18 A HA -0.117 4.204 4.320 0.003 0.000 0.217 18 A C 2.249 179.857 177.584 0.039 0.000 1.175 18 A CA 2.146 54.221 52.037 0.064 0.000 0.627 18 A CB -0.605 18.427 19.000 0.054 0.000 0.815 18 A HN 0.557 nan 8.150 nan 0.000 0.443 19 S N -0.810 114.885 115.700 -0.009 0.000 2.436 19 S HA -0.017 4.455 4.470 0.003 0.000 0.228 19 S C 1.731 176.329 174.600 -0.004 0.000 1.014 19 S CA 1.054 59.250 58.200 -0.006 0.000 0.950 19 S CB -0.181 63.007 63.200 -0.021 0.000 0.784 19 S HN 0.451 nan 8.310 nan 0.000 0.504 20 L N 0.678 121.892 121.223 -0.016 0.000 2.131 20 L HA 0.195 4.537 4.340 0.003 0.000 0.206 20 L C 0.249 177.138 176.870 0.031 0.000 1.087 20 L CA 1.242 56.077 54.840 -0.010 0.000 0.767 20 L CB 0.027 42.061 42.059 -0.041 0.000 0.917 20 L HN 0.260 nan 8.230 nan 0.000 0.441 21 c N 0.971 119.626 118.600 0.092 0.000 3.517 21 c HA 0.354 4.926 4.570 0.003 0.000 0.202 21 c C -1.422 172.769 174.090 0.169 0.000 1.370 21 c CA -0.815 55.602 56.329 0.146 0.000 1.308 21 c CB 0.346 43.021 42.510 0.274 0.000 1.840 21 c HN 0.308 nan 8.230 nan 0.000 0.525 22 P HA -0.073 nan 4.420 nan 0.000 0.226 22 P C 0.603 177.931 177.300 0.047 0.000 1.153 22 P CA 1.420 64.567 63.100 0.078 0.000 0.777 22 P CB 0.386 32.113 31.700 0.045 0.000 0.794 23 D N -0.811 119.603 120.400 0.024 0.000 2.317 23 D HA -0.036 4.606 4.640 0.003 0.000 0.211 23 D C 1.808 178.073 176.300 -0.059 0.000 0.966 23 D CA 0.662 54.655 54.000 -0.011 0.000 0.876 23 D CB -0.033 40.759 40.800 -0.013 0.000 0.927 23 D HN 0.106 nan 8.370 nan 0.000 0.519 24 V N -0.788 119.068 119.914 -0.097 0.000 3.048 24 V HA 0.168 4.289 4.120 0.003 0.000 0.241 24 V C 0.170 175.950 176.094 -0.523 0.000 1.129 24 V CA 0.404 62.495 62.300 -0.348 0.000 1.128 24 V CB 0.277 31.783 31.823 -0.529 0.000 0.849 24 V HN -0.085 nan 8.190 nan 0.000 0.475 25 F N 1.025 120.970 119.950 -0.008 0.000 2.508 25 F HA 0.652 5.180 4.527 0.002 0.000 0.325 25 F C 0.154 175.951 175.800 -0.004 0.000 1.090 25 F CA -0.866 57.130 58.000 -0.006 0.000 0.945 25 F CB 1.513 40.505 39.000 -0.012 0.000 1.156 25 F HN 0.111 nan 8.300 nan 0.000 0.463 26 E N 1.965 122.272 120.200 0.179 0.000 2.393 26 E HA 0.574 4.925 4.350 0.003 0.000 0.273 26 E C -1.436 175.219 176.600 0.091 0.000 0.918 26 E CA -1.211 55.251 56.400 0.103 0.000 0.773 26 E CB 1.904 31.638 29.700 0.057 0.000 1.275 26 E HN 0.290 nan 8.360 nan 0.000 0.451 27 M N 2.937 122.572 119.600 0.058 0.000 2.249 27 M HA 0.260 4.742 4.480 0.003 0.000 0.351 27 M C -0.148 176.173 176.300 0.035 0.000 1.180 27 M CA -0.603 54.722 55.300 0.042 0.000 1.127 27 M CB 0.150 32.766 32.600 0.027 0.000 1.546 27 M HN 0.685 nan 8.290 nan 0.000 0.461 28 N N 0.687 119.405 118.700 0.031 0.000 2.671 28 N HA 0.289 5.031 4.740 0.003 0.000 0.303 28 N C -0.098 175.423 175.510 0.018 0.000 1.277 28 N CA -0.601 52.464 53.050 0.025 0.000 0.933 28 N CB 0.330 38.833 38.487 0.027 0.000 1.190 28 N HN 0.353 nan 8.380 nan 0.000 0.600 29 D N -1.058 119.351 120.400 0.015 0.000 2.350 29 D HA -0.043 4.599 4.640 0.003 0.000 0.216 29 D C 0.155 176.461 176.300 0.010 0.000 0.968 29 D CA 0.925 54.932 54.000 0.012 0.000 0.894 29 D CB -0.038 40.768 40.800 0.010 0.000 0.909 29 D HN 0.578 nan 8.370 nan 0.000 0.520 30 E N -0.874 119.333 120.200 0.012 0.000 2.474 30 E HA 0.286 4.638 4.350 0.003 0.000 0.195 30 E C 1.319 177.924 176.600 0.009 0.000 1.039 30 E CA 0.238 56.644 56.400 0.010 0.000 0.881 30 E CB 0.351 30.058 29.700 0.011 0.000 0.970 30 E HN 0.128 nan 8.360 nan 0.000 0.486 31 G N 1.144 109.950 108.800 0.010 0.000 2.160 31 G HA2 -0.361 3.601 3.960 0.003 0.000 0.251 31 G HA3 -0.361 3.601 3.960 0.003 0.000 0.251 31 G C 0.066 174.971 174.900 0.007 0.000 1.008 31 G CA 0.624 45.728 45.100 0.007 0.000 0.724 31 G HN 0.235 nan 8.290 nan 0.000 0.514 32 K N -0.266 120.142 120.400 0.013 0.000 2.211 32 K HA 0.808 5.130 4.320 0.003 0.000 0.237 32 K C 0.595 177.212 176.600 0.028 0.000 1.002 32 K CA -0.240 56.056 56.287 0.015 0.000 0.885 32 K CB 1.602 34.112 32.500 0.017 0.000 1.136 32 K HN 0.459 nan 8.250 nan 0.000 0.448 33 A N 1.308 124.147 122.820 0.032 0.000 2.302 33 A HA 0.337 4.659 4.320 0.003 0.000 0.285 33 A C -0.719 176.933 177.584 0.113 0.000 1.105 33 A CA -0.221 51.862 52.037 0.075 0.000 0.816 33 A CB 0.387 19.419 19.000 0.054 0.000 1.067 33 A HN 0.728 nan 8.150 nan 0.000 0.489 34 Q N -0.029 119.863 119.800 0.153 0.000 2.511 34 Q HA 0.612 4.953 4.340 0.003 0.000 0.289 34 Q C -3.096 172.981 176.000 0.129 0.000 1.021 34 Q CA -2.227 53.658 55.803 0.137 0.000 0.785 34 Q CB 1.532 30.313 28.738 0.073 0.000 1.472 34 Q HN 0.357 nan 8.270 nan 0.000 0.411 35 P HA 0.034 nan 4.420 nan 0.000 0.271 35 P C -0.572 176.688 177.300 -0.067 0.000 1.216 35 P CA -0.113 62.921 63.100 -0.110 0.000 0.771 35 P CB 0.582 32.217 31.700 -0.108 0.000 0.864 36 K N 1.481 121.820 120.400 -0.102 0.000 2.426 36 K HA 0.188 4.510 4.320 0.003 0.000 0.193 36 K C 0.333 176.902 176.600 -0.052 0.000 1.028 36 K CA 0.107 56.364 56.287 -0.051 0.000 1.047 36 K CB -0.037 32.444 32.500 -0.031 0.000 0.821 36 K HN 0.297 nan 8.250 nan 0.000 0.513 37 V N -1.151 118.716 119.914 -0.078 0.000 2.789 37 V HA 0.393 4.515 4.120 0.003 0.000 0.311 37 V C -0.320 175.750 176.094 -0.039 0.000 1.073 37 V CA -0.927 61.343 62.300 -0.050 0.000 0.921 37 V CB 2.117 33.910 31.823 -0.051 0.000 1.009 37 V HN -0.072 nan 8.190 nan 0.000 0.426 38 E N 2.308 122.499 120.200 -0.014 0.000 2.447 38 E HA 0.329 4.680 4.350 0.003 0.000 0.195 38 E C 0.080 176.690 176.600 0.016 0.000 1.028 38 E CA 0.634 57.034 56.400 -0.000 0.000 0.876 38 E CB 0.630 30.332 29.700 0.002 0.000 0.885 38 E HN 0.661 nan 8.360 nan 0.000 0.500 39 V N 0.863 120.791 119.914 0.023 0.000 2.932 39 V HA 0.408 4.529 4.120 0.003 0.000 0.307 39 V C -0.779 175.362 176.094 0.078 0.000 1.147 39 V CA -0.801 61.530 62.300 0.052 0.000 0.951 39 V CB 2.434 34.276 31.823 0.031 0.000 1.031 39 V HN -0.039 nan 8.190 nan 0.000 0.426 40 I N 2.380 123.046 120.570 0.161 0.000 2.436 40 I HA 0.478 4.650 4.170 0.003 0.000 0.289 40 I C 0.628 176.943 176.117 0.330 0.000 1.010 40 I CA -0.188 61.246 61.300 0.224 0.000 1.098 40 I CB 2.264 40.421 38.000 0.262 0.000 1.266 40 I HN 0.743 nan 8.210 nan 0.000 0.434 41 E N 2.025 122.364 120.200 0.232 0.000 2.434 41 E HA 0.006 4.358 4.350 0.003 0.000 0.207 41 E C -0.005 176.770 176.600 0.291 0.000 0.929 41 E CA -0.088 56.454 56.400 0.236 0.000 1.001 41 E CB 0.560 30.310 29.700 0.083 0.000 1.016 41 E HN 0.534 nan 8.360 nan 0.000 0.502 42 D N 2.169 122.691 120.400 0.203 0.000 2.401 42 D HA -0.071 4.570 4.640 0.003 0.000 0.254 42 D C 0.746 177.149 176.300 0.170 0.000 1.192 42 D CA 0.453 54.542 54.000 0.149 0.000 0.885 42 D CB 1.113 41.965 40.800 0.086 0.000 1.147 42 D HN 0.060 nan 8.370 nan 0.000 0.478 43 E N 2.779 123.081 120.200 0.169 0.000 2.118 43 E HA -0.205 4.147 4.350 0.003 0.000 0.195 43 E C 1.026 177.663 176.600 0.061 0.000 0.992 43 E CA 0.920 57.405 56.400 0.142 0.000 0.804 43 E CB 0.380 30.168 29.700 0.147 0.000 0.741 43 E HN 0.471 nan 8.360 nan 0.000 0.458 44 E N 0.304 120.529 120.200 0.042 0.000 2.077 44 E HA -0.186 4.166 4.350 0.003 0.000 0.193 44 E C 2.157 178.738 176.600 -0.032 0.000 0.989 44 E CA 0.685 57.086 56.400 0.002 0.000 0.800 44 E CB -0.243 29.462 29.700 0.008 0.000 0.746 44 E HN 0.253 nan 8.360 nan 0.000 0.452 45 L N 0.123 121.338 121.223 -0.014 0.000 2.056 45 L HA -0.164 4.177 4.340 0.003 0.000 0.207 45 L C 2.443 179.246 176.870 -0.112 0.000 1.078 45 L CA 1.277 56.091 54.840 -0.043 0.000 0.749 45 L CB -0.936 41.116 42.059 -0.011 0.000 0.901 45 L HN 0.157 nan 8.230 nan 0.000 0.433 46 Y N 0.693 120.837 120.300 -0.261 0.000 2.128 46 Y HA -0.280 4.272 4.550 0.002 0.000 0.284 46 Y C 2.446 178.114 175.900 -0.388 0.000 1.154 46 Y CA 1.764 59.550 58.100 -0.523 0.000 1.149 46 Y CB -0.416 37.311 38.460 -1.223 0.000 0.976 46 Y HN 0.242 nan 8.280 nan 0.000 0.505 47 N N -0.154 118.238 118.700 -0.513 0.000 2.104 47 N HA -0.251 4.490 4.740 0.003 0.000 0.190 47 N C 2.172 177.466 175.510 -0.361 0.000 1.024 47 N CA 1.578 54.346 53.050 -0.470 0.000 0.853 47 N CB -1.224 37.155 38.487 -0.180 0.000 1.008 47 N HN 0.515 nan 8.380 nan 0.000 0.424 48 c N 0.996 119.459 118.600 -0.228 0.000 2.432 48 c HA 0.032 4.604 4.570 0.003 0.000 0.277 48 c C 2.823 176.851 174.090 -0.103 0.000 1.249 48 c CA 1.112 57.367 56.329 -0.124 0.000 1.725 48 c CB -1.248 41.232 42.510 -0.051 0.000 2.028 48 c HN 0.497 nan 8.230 nan 0.000 0.477 49 A N -0.131 122.607 122.820 -0.137 0.000 1.940 49 A HA -0.244 4.078 4.320 0.003 0.000 0.219 49 A C 2.290 179.809 177.584 -0.109 0.000 1.176 49 A CA 2.135 54.171 52.037 -0.002 0.000 0.631 49 A CB -0.737 18.195 19.000 -0.114 0.000 0.814 49 A HN 0.765 nan 8.150 nan 0.000 0.446 50 K N -0.632 119.520 120.400 -0.413 0.000 2.057 50 K HA -0.166 4.156 4.320 0.003 0.000 0.206 50 K C 1.816 178.297 176.600 -0.199 0.000 1.050 50 K CA 1.424 57.481 56.287 -0.382 0.000 0.935 50 K CB -0.103 32.004 32.500 -0.654 0.000 0.715 50 K HN 0.399 nan 8.250 nan 0.000 0.439 51 E N 0.421 120.511 120.200 -0.184 0.000 2.077 51 E HA -0.169 4.183 4.350 0.003 0.000 0.193 51 E C 1.939 178.481 176.600 -0.096 0.000 0.989 51 E CA 1.182 57.512 56.400 -0.116 0.000 0.800 51 E CB -0.291 29.349 29.700 -0.101 0.000 0.746 51 E HN 0.407 nan 8.360 nan 0.000 0.452 52 A N 1.487 124.256 122.820 -0.085 0.000 1.902 52 A HA -0.169 4.152 4.320 0.003 0.000 0.217 52 A C 2.249 179.743 177.584 -0.149 0.000 1.181 52 A CA 1.792 53.739 52.037 -0.150 0.000 0.623 52 A CB -0.567 18.293 19.000 -0.235 0.000 0.818 52 A HN 0.275 nan 8.150 nan 0.000 0.443 53 M N -0.905 118.650 119.600 -0.075 0.000 2.086 53 M HA -0.171 4.311 4.480 0.003 0.000 0.261 53 M C 1.845 178.112 176.300 -0.055 0.000 1.067 53 M CA 1.984 57.257 55.300 -0.044 0.000 1.116 53 M CB -0.237 32.359 32.600 -0.005 0.000 1.348 53 M HN 0.313 nan 8.290 nan 0.000 0.407 54 E N 0.438 120.602 120.200 -0.060 0.000 2.110 54 E HA -0.126 4.226 4.350 0.003 0.000 0.193 54 E C 1.902 178.469 176.600 -0.056 0.000 0.988 54 E CA 1.538 57.908 56.400 -0.050 0.000 0.804 54 E CB -0.344 29.326 29.700 -0.051 0.000 0.745 54 E HN 0.661 nan 8.360 nan 0.000 0.458 55 A N 0.443 123.218 122.820 -0.074 0.000 2.123 55 A HA -0.042 4.279 4.320 0.003 0.000 0.214 55 A C 1.414 178.948 177.584 -0.084 0.000 1.152 55 A CA 0.116 52.107 52.037 -0.076 0.000 0.728 55 A CB -0.370 18.578 19.000 -0.087 0.000 0.814 55 A HN 0.318 nan 8.150 nan 0.000 0.464 56 C N 2.559 121.800 119.300 -0.098 0.000 2.592 56 C HA 0.215 4.677 4.460 0.003 0.000 0.408 56 C C -0.193 174.756 174.990 -0.067 0.000 1.436 56 C CA -0.857 58.100 59.018 -0.101 0.000 1.595 56 C CB 0.075 27.751 27.740 -0.107 0.000 2.487 56 C HN 0.488 nan 8.230 nan 0.000 0.610 57 P HA -0.084 nan 4.420 nan 0.000 0.225 57 P C 0.844 178.123 177.300 -0.035 0.000 1.148 57 P CA 1.820 64.893 63.100 -0.044 0.000 0.779 57 P CB -0.183 31.491 31.700 -0.043 0.000 0.780 58 V N -5.882 114.010 119.914 -0.036 0.000 3.380 58 V HA 0.337 4.458 4.120 0.003 0.000 0.307 58 V C 0.430 176.512 176.094 -0.021 0.000 1.434 58 V CA -0.176 62.109 62.300 -0.025 0.000 1.075 58 V CB -0.885 30.924 31.823 -0.023 0.000 0.954 58 V HN -0.038 nan 8.190 nan 0.000 0.444 59 S N 0.726 116.411 115.700 -0.025 0.000 3.706 59 S HA -0.213 4.259 4.470 0.003 0.000 0.363 59 S C 1.177 175.772 174.600 -0.008 0.000 0.999 59 S CA 0.861 59.051 58.200 -0.016 0.000 1.143 59 S CB -1.671 61.524 63.200 -0.008 0.000 0.902 59 S HN 1.559 nan 8.310 nan 0.000 0.476 60 A N -0.380 122.431 122.820 -0.015 0.000 2.195 60 A HA 0.441 4.763 4.320 0.003 0.000 0.210 60 A C 0.662 178.258 177.584 0.021 0.000 1.165 60 A CA 0.340 52.378 52.037 0.000 0.000 0.806 60 A CB 0.113 19.108 19.000 -0.007 0.000 0.847 60 A HN 0.664 nan 8.150 nan 0.000 0.482 61 I N 1.416 121.997 120.570 0.017 0.000 2.359 61 I HA 0.361 4.533 4.170 0.003 0.000 0.294 61 I C 0.141 176.300 176.117 0.070 0.000 0.987 61 I CA -0.252 61.086 61.300 0.064 0.000 1.225 61 I CB 1.950 39.982 38.000 0.053 0.000 1.366 61 I HN 0.220 nan 8.210 nan 0.000 0.466 62 T N 3.799 118.411 114.554 0.096 0.000 2.906 62 T HA 0.759 5.110 4.350 0.003 0.000 0.295 62 T C -0.651 174.122 174.700 0.121 0.000 1.075 62 T CA -0.766 61.389 62.100 0.092 0.000 1.005 62 T CB 2.066 70.980 68.868 0.076 0.000 1.136 62 T HN 0.334 nan 8.240 nan 0.000 0.498 63 I N 1.088 121.741 120.570 0.138 0.000 2.499 63 I HA 0.434 4.606 4.170 0.003 0.000 0.288 63 I C -0.243 176.003 176.117 0.215 0.000 1.048 63 I CA -0.753 60.663 61.300 0.192 0.000 1.062 63 I CB 2.210 40.349 38.000 0.232 0.000 1.238 63 I HN 0.775 nan 8.210 nan 0.000 0.426 64 E N 6.534 126.856 120.200 0.203 0.000 2.191 64 E HA 0.387 4.739 4.350 0.003 0.000 0.278 64 E C -1.106 175.602 176.600 0.180 0.000 0.972 64 E CA -0.568 55.927 56.400 0.158 0.000 0.804 64 E CB 1.334 31.091 29.700 0.094 0.000 1.110 64 E HN 0.649 nan 8.360 nan 0.000 0.394 65 E N 2.268 122.527 120.200 0.100 0.000 2.212 65 E HA 0.730 5.082 4.350 0.003 0.000 0.268 65 E C -1.148 175.369 176.600 -0.138 0.000 0.902 65 E CA -1.127 55.210 56.400 -0.105 0.000 0.779 65 E CB 1.981 31.555 29.700 -0.211 0.000 1.172 65 E HN 0.425 nan 8.360 nan 0.000 0.409 66 A N 0.000 122.687 122.820 -0.221 0.000 2.254 66 A HA 0.000 4.322 4.320 0.003 0.000 0.244 66 A CA 0.000 51.940 52.037 -0.161 0.000 0.836 66 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486