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 2zvs_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALLITKKCIN CDMCEPECPN EAISMGDHIY EINSDKCTEC VGHYETPTCQ DATA SEQUENCE KVCPIPNTIV KDPAHVETEE QLWDKFVLMH 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 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 L N 0.224 121.435 121.223 -0.020 0.000 2.400 2 L HA 0.827 5.167 4.340 0.000 0.000 0.264 2 L C -0.771 176.101 176.870 0.003 0.000 1.061 2 L CA -1.001 53.829 54.840 -0.018 0.000 0.799 2 L CB 1.420 43.471 42.059 -0.014 0.000 1.240 2 L HN 0.684 nan 8.230 nan 0.000 0.461 3 L N 1.142 122.371 121.223 0.009 0.000 2.464 3 L HA 0.503 4.843 4.340 0.000 0.000 0.266 3 L C -0.933 175.952 176.870 0.025 0.000 0.965 3 L CA -0.077 54.777 54.840 0.023 0.000 0.833 3 L CB 1.929 44.004 42.059 0.027 0.000 1.296 3 L HN 0.318 nan 8.230 nan 0.000 0.405 4 I N 3.953 124.545 120.570 0.037 0.000 2.291 4 I HA 0.263 4.433 4.170 0.000 0.000 0.292 4 I C 0.725 176.869 176.117 0.045 0.000 1.064 4 I CA -0.106 61.220 61.300 0.043 0.000 1.269 4 I CB 1.345 39.385 38.000 0.067 0.000 1.418 4 I HN 0.778 nan 8.210 nan 0.000 0.485 5 T N 2.218 116.792 114.554 0.035 0.000 2.748 5 T HA 0.134 4.484 4.350 0.000 0.000 0.304 5 T C 0.955 175.675 174.700 0.035 0.000 1.041 5 T CA -0.441 61.677 62.100 0.031 0.000 1.033 5 T CB 0.658 69.540 68.868 0.023 0.000 0.995 5 T HN 0.537 nan 8.240 nan 0.000 0.536 6 K N 0.225 120.641 120.400 0.027 0.000 2.574 6 K HA 0.000 4.320 4.320 0.000 0.000 0.193 6 K C 1.867 178.484 176.600 0.027 0.000 1.035 6 K CA 0.616 56.919 56.287 0.027 0.000 0.982 6 K CB -0.074 32.433 32.500 0.011 0.000 0.795 6 K HN 0.597 nan 8.250 nan 0.000 0.491 7 K N 0.335 120.750 120.400 0.026 0.000 2.432 7 K HA -0.014 4.306 4.320 0.000 0.000 0.196 7 K C 0.858 177.478 176.600 0.034 0.000 1.038 7 K CA 0.051 56.352 56.287 0.025 0.000 0.986 7 K CB -0.227 32.284 32.500 0.018 0.000 0.782 7 K HN 0.135 nan 8.250 nan 0.000 0.485 8 C N 2.500 121.828 119.300 0.047 0.000 2.523 8 C HA 0.001 4.461 4.460 0.000 0.000 0.406 8 C C 1.739 176.773 174.990 0.074 0.000 1.449 8 C CA -0.467 58.592 59.018 0.068 0.000 1.588 8 C CB -0.865 26.938 27.740 0.105 0.000 2.514 8 C HN 0.581 nan 8.230 nan 0.000 0.606 9 I N 2.038 122.652 120.570 0.072 0.000 4.018 9 I HA 0.325 4.495 4.170 0.000 0.000 0.337 9 I C 0.566 176.738 176.117 0.092 0.000 1.327 9 I CA 0.072 61.411 61.300 0.064 0.000 1.100 9 I CB -0.435 37.590 38.000 0.041 0.000 1.025 9 I HN 0.700 nan 8.210 nan 0.000 0.396 10 N N 1.735 120.528 118.700 0.155 0.000 2.814 10 N HA -0.165 4.575 4.740 0.000 0.000 0.247 10 N C 0.986 176.613 175.510 0.195 0.000 1.089 10 N CA 0.979 54.201 53.050 0.287 0.000 0.682 10 N CB -1.750 36.846 38.487 0.182 0.000 0.970 10 N HN 0.833 nan 8.380 nan 0.000 0.554 11 C N -1.292 118.056 119.300 0.080 0.000 2.491 11 C HA 0.086 4.546 4.460 0.000 0.000 0.277 11 C C 1.048 176.029 174.990 -0.015 0.000 1.455 11 C CA 0.453 59.485 59.018 0.024 0.000 1.758 11 C CB -0.411 27.324 27.740 -0.008 0.000 1.745 11 C HN 0.591 nan 8.230 nan 0.000 0.558 12 D N -0.641 119.708 120.400 -0.084 0.000 3.046 12 D HA -0.288 4.352 4.640 0.000 0.000 0.210 12 D C 0.833 176.993 176.300 -0.233 0.000 1.124 12 D CA 1.444 55.322 54.000 -0.204 0.000 0.986 12 D CB -1.644 39.169 40.800 0.022 0.000 1.118 12 D HN 0.595 nan 8.370 nan 0.000 0.416 13 M N 0.260 119.743 119.600 -0.194 0.000 2.229 13 M HA -0.125 4.355 4.480 0.000 0.000 0.264 13 M C 2.758 178.950 176.300 -0.179 0.000 1.063 13 M CA 2.179 57.391 55.300 -0.148 0.000 1.114 13 M CB 0.005 32.541 32.600 -0.106 0.000 1.387 13 M HN 0.562 nan 8.290 nan 0.000 0.420 14 C N -1.348 117.801 119.300 -0.252 0.000 2.475 14 C HA -0.010 4.450 4.460 0.000 0.000 0.279 14 C C 2.306 177.172 174.990 -0.206 0.000 1.322 14 C CA 0.465 59.353 59.018 -0.216 0.000 1.734 14 C CB -1.192 26.427 27.740 -0.202 0.000 2.005 14 C HN 0.582 nan 8.230 nan 0.000 0.495 15 E N 2.498 122.539 120.200 -0.266 0.000 2.070 15 E HA -0.177 4.173 4.350 0.000 0.000 0.197 15 E C -0.558 175.996 176.600 -0.075 0.000 1.004 15 E CA 1.979 58.296 56.400 -0.138 0.000 0.805 15 E CB -0.668 28.970 29.700 -0.103 0.000 0.744 15 E HN 0.545 nan 8.360 nan 0.000 0.451 16 P HA -0.020 nan 4.420 nan 0.000 0.236 16 P C 0.660 177.926 177.300 -0.056 0.000 1.177 16 P CA 0.680 63.751 63.100 -0.048 0.000 0.773 16 P CB 0.201 31.877 31.700 -0.041 0.000 0.878 17 E N -0.870 119.280 120.200 -0.082 0.000 2.318 17 E HA -0.016 4.334 4.350 0.000 0.000 0.193 17 E C 0.442 176.990 176.600 -0.086 0.000 0.998 17 E CA -0.001 56.343 56.400 -0.094 0.000 0.859 17 E CB -0.835 28.788 29.700 -0.129 0.000 0.812 17 E HN 0.134 nan 8.360 nan 0.000 0.492 18 C N 3.663 122.922 119.300 -0.069 0.000 2.648 18 C HA 0.109 4.569 4.460 0.000 0.000 0.415 18 C C -0.929 174.029 174.990 -0.053 0.000 1.366 18 C CA -1.361 57.625 59.018 -0.053 0.000 1.756 18 C CB 0.314 28.035 27.740 -0.031 0.000 2.549 18 C HN 0.179 nan 8.230 nan 0.000 0.597 19 P HA 0.001 nan 4.420 nan 0.000 0.236 19 P C 0.207 177.413 177.300 -0.156 0.000 1.177 19 P CA 1.252 64.230 63.100 -0.203 0.000 0.773 19 P CB -0.026 31.344 31.700 -0.550 0.000 0.878 20 N N 0.043 118.704 118.700 -0.064 0.000 2.234 20 N HA 0.058 4.798 4.740 0.000 0.000 0.227 20 N C -0.163 175.357 175.510 0.018 0.000 1.151 20 N CA -0.246 52.807 53.050 0.006 0.000 0.865 20 N CB 0.013 38.535 38.487 0.057 0.000 1.066 20 N HN -0.109 nan 8.380 nan 0.000 0.515 21 E N -0.285 119.918 120.200 0.006 0.000 2.494 21 E HA -0.293 4.057 4.350 0.000 0.000 0.249 21 E C 0.603 177.220 176.600 0.028 0.000 1.184 21 E CA 0.457 56.867 56.400 0.016 0.000 0.727 21 E CB -1.094 28.619 29.700 0.023 0.000 1.281 21 E HN 0.602 nan 8.360 nan 0.000 0.405 22 A N -0.142 122.695 122.820 0.028 0.000 2.067 22 A HA 0.030 4.350 4.320 0.000 0.000 0.217 22 A C 1.218 178.828 177.584 0.044 0.000 1.156 22 A CA 0.416 52.474 52.037 0.036 0.000 0.683 22 A CB 0.184 19.204 19.000 0.034 0.000 0.808 22 A HN 0.269 nan 8.150 nan 0.000 0.455 23 I N 0.447 121.044 120.570 0.045 0.000 2.499 23 I HA 0.459 4.629 4.170 0.000 0.000 0.296 23 I C 0.421 176.609 176.117 0.119 0.000 0.992 23 I CA -0.032 61.314 61.300 0.077 0.000 1.297 23 I CB 1.422 39.450 38.000 0.046 0.000 1.410 23 I HN 0.348 nan 8.210 nan 0.000 0.507 24 S N 5.254 121.071 115.700 0.196 0.000 2.636 24 S HA 0.496 4.966 4.470 0.000 0.000 0.266 24 S C -1.000 173.681 174.600 0.136 0.000 1.147 24 S CA -1.080 57.233 58.200 0.188 0.000 0.815 24 S CB 1.679 64.928 63.200 0.083 0.000 1.119 24 S HN 0.479 nan 8.310 nan 0.000 0.470 25 M N 1.262 120.818 119.600 -0.074 0.000 2.235 25 M HA 0.494 4.974 4.480 0.000 0.000 0.351 25 M C 0.461 176.645 176.300 -0.194 0.000 1.178 25 M CA -0.006 55.078 55.300 -0.361 0.000 1.143 25 M CB 1.022 33.393 32.600 -0.382 0.000 1.530 25 M HN 1.010 nan 8.290 nan 0.000 0.461 26 G N 1.342 110.013 108.800 -0.214 0.000 2.643 26 G HA2 0.324 4.284 3.960 0.000 0.000 0.305 26 G HA3 0.324 4.284 3.960 0.000 0.000 0.305 26 G C 0.007 174.779 174.900 -0.214 0.000 1.387 26 G CA -0.573 44.439 45.100 -0.147 0.000 0.982 26 G HN 0.729 nan 8.290 nan 0.000 0.501 27 D N 0.639 120.870 120.400 -0.281 0.000 2.585 27 D HA -0.225 4.415 4.640 0.000 0.000 0.190 27 D C 1.557 177.427 176.300 -0.716 0.000 1.057 27 D CA 2.154 55.832 54.000 -0.535 0.000 0.900 27 D CB 0.239 40.600 40.800 -0.731 0.000 0.900 27 D HN 0.603 nan 8.370 nan 0.000 0.463 28 H N -1.526 117.510 119.070 -0.057 0.000 2.594 28 H HA 0.380 4.936 4.556 -0.000 0.000 0.274 28 H C 1.208 176.506 175.328 -0.051 0.000 0.982 28 H CA 0.534 56.556 56.048 -0.043 0.000 1.228 28 H CB 1.297 31.045 29.762 -0.023 0.000 1.447 28 H HN 0.252 nan 8.280 nan 0.000 0.485 29 I N -3.802 116.776 120.570 0.014 0.000 3.033 29 I HA 0.259 4.429 4.170 0.000 0.000 0.306 29 I C -1.198 174.871 176.117 -0.080 0.000 1.473 29 I CA -1.380 59.913 61.300 -0.011 0.000 0.951 29 I CB 1.542 39.592 38.000 0.084 0.000 1.338 29 I HN -0.312 nan 8.210 nan 0.000 0.518 30 Y N 1.073 121.382 120.300 0.015 0.000 2.511 30 Y HA 0.425 4.975 4.550 0.001 0.000 0.347 30 Y C 0.375 176.284 175.900 0.014 0.000 1.257 30 Y CA 0.667 58.772 58.100 0.009 0.000 1.469 30 Y CB 0.448 38.910 38.460 0.003 0.000 1.353 30 Y HN 0.618 nan 8.280 nan 0.000 0.617 31 E N 1.357 121.672 120.200 0.190 0.000 2.321 31 E HA 0.433 4.783 4.350 0.000 0.000 0.278 31 E C -1.704 174.952 176.600 0.095 0.000 0.902 31 E CA -0.441 56.025 56.400 0.109 0.000 0.758 31 E CB 0.932 30.669 29.700 0.063 0.000 1.213 31 E HN 0.492 nan 8.360 nan 0.000 0.426 32 I N 3.310 123.922 120.570 0.069 0.000 2.428 32 I HA 0.209 4.379 4.170 0.000 0.000 0.289 32 I C 0.499 176.644 176.117 0.046 0.000 1.019 32 I CA -0.680 60.651 61.300 0.053 0.000 1.351 32 I CB 0.877 38.900 38.000 0.038 0.000 1.412 32 I HN 0.490 nan 8.210 nan 0.000 0.513 33 N N 4.543 123.269 118.700 0.043 0.000 2.406 33 N HA -0.043 4.697 4.740 0.000 0.000 0.269 33 N C 1.109 176.642 175.510 0.037 0.000 1.210 33 N CA 0.080 53.153 53.050 0.039 0.000 0.966 33 N CB 0.797 39.307 38.487 0.039 0.000 1.293 33 N HN 0.692 nan 8.380 nan 0.000 0.491 34 S N 1.908 117.629 115.700 0.035 0.000 2.500 34 S HA -0.095 4.375 4.470 0.000 0.000 0.239 34 S C 0.866 175.489 174.600 0.038 0.000 0.989 34 S CA 0.599 58.820 58.200 0.034 0.000 0.951 34 S CB 0.209 63.429 63.200 0.033 0.000 0.759 34 S HN 0.428 nan 8.310 nan 0.000 0.523 35 D N 1.647 122.071 120.400 0.039 0.000 2.347 35 D HA 0.124 4.764 4.640 0.000 0.000 0.213 35 D C 1.408 177.738 176.300 0.049 0.000 0.985 35 D CA 0.765 54.791 54.000 0.043 0.000 0.879 35 D CB 0.049 40.873 40.800 0.040 0.000 0.919 35 D HN 0.542 nan 8.370 nan 0.000 0.526 36 K N -0.715 119.714 120.400 0.048 0.000 2.374 36 K HA 0.159 4.479 4.320 0.000 0.000 0.202 36 K C 0.090 176.725 176.600 0.058 0.000 1.040 36 K CA -0.159 56.161 56.287 0.055 0.000 1.085 36 K CB 1.089 33.621 32.500 0.052 0.000 0.873 36 K HN -0.020 nan 8.250 nan 0.000 0.539 37 C N 2.772 122.101 119.300 0.049 0.000 2.281 37 C HA 0.212 4.672 4.460 0.000 0.000 0.336 37 C C 1.651 176.668 174.990 0.046 0.000 1.217 37 C CA -0.333 58.711 59.018 0.044 0.000 1.730 37 C CB -0.556 27.203 27.740 0.031 0.000 2.338 37 C HN 0.547 nan 8.230 nan 0.000 0.521 38 T N 0.864 115.454 114.554 0.060 0.000 3.163 38 T HA 0.258 4.608 4.350 0.000 0.000 0.252 38 T C 0.545 175.270 174.700 0.041 0.000 1.056 38 T CA 0.221 62.354 62.100 0.054 0.000 0.947 38 T CB -0.488 68.424 68.868 0.074 0.000 1.016 38 T HN 0.909 nan 8.240 nan 0.000 0.554 39 E N -0.925 119.296 120.200 0.035 0.000 2.791 39 E HA -0.230 4.120 4.350 0.000 0.000 0.271 39 E C 0.305 176.937 176.600 0.054 0.000 1.044 39 E CA 0.237 56.651 56.400 0.023 0.000 0.814 39 E CB -2.377 27.320 29.700 -0.005 0.000 1.400 39 E HN 0.703 nan 8.360 nan 0.000 0.423 40 C N -1.547 117.812 119.300 0.097 0.000 4.265 40 C HA -0.211 4.249 4.460 0.000 0.000 0.287 40 C C 1.082 176.167 174.990 0.158 0.000 1.451 40 C CA 0.547 59.677 59.018 0.186 0.000 1.966 40 C CB -2.272 25.621 27.740 0.255 0.000 1.302 40 C HN 0.460 nan 8.230 nan 0.000 0.794 41 V N 0.537 120.496 119.914 0.074 0.000 2.458 41 V HA 0.389 4.509 4.120 0.000 0.000 0.287 41 V C 1.625 177.702 176.094 -0.030 0.000 1.009 41 V CA 2.299 64.603 62.300 0.007 0.000 1.091 41 V CB 0.485 32.289 31.823 -0.031 0.000 0.960 41 V HN 1.126 nan 8.190 nan 0.000 0.476 42 G N 3.918 112.666 108.800 -0.085 0.000 2.376 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.208 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.208 42 G C 0.646 175.315 174.900 -0.384 0.000 1.032 42 G CA 0.511 45.486 45.100 -0.209 0.000 0.641 42 G HN 0.724 nan 8.290 nan 0.000 0.503 43 H N -1.358 117.647 119.070 -0.109 0.000 2.393 43 H HA 0.525 5.080 4.556 -0.001 0.000 0.307 43 H C 0.479 175.489 175.328 -0.531 0.000 1.038 43 H CA 1.134 56.992 56.048 -0.315 0.000 1.351 43 H CB 0.463 30.138 29.762 -0.145 0.000 1.464 43 H HN 0.390 nan 8.280 nan 0.000 0.575 44 Y N -0.777 119.587 120.300 0.107 0.000 2.638 44 Y HA 0.167 4.717 4.550 0.000 0.000 0.339 44 Y C 0.791 176.704 175.900 0.022 0.000 1.084 44 Y CA -0.995 57.138 58.100 0.055 0.000 1.068 44 Y CB 1.417 39.908 38.460 0.052 0.000 1.294 44 Y HN -0.124 nan 8.280 nan 0.000 0.480 45 E N 0.457 120.757 120.200 0.166 0.000 2.150 45 E HA -0.033 4.317 4.350 0.000 0.000 0.193 45 E C 0.372 177.017 176.600 0.075 0.000 0.985 45 E CA 1.211 57.663 56.400 0.086 0.000 0.814 45 E CB -0.122 29.615 29.700 0.061 0.000 0.752 45 E HN 0.646 nan 8.360 nan 0.000 0.466 46 T N -2.510 112.098 114.554 0.091 0.000 2.900 46 T HA 0.532 4.882 4.350 0.000 0.000 0.303 46 T C -3.006 171.710 174.700 0.026 0.000 1.142 46 T CA -2.447 59.679 62.100 0.043 0.000 1.007 46 T CB 2.355 71.230 68.868 0.012 0.000 1.156 46 T HN -0.347 nan 8.240 nan 0.000 0.490 47 P HA 0.193 nan 4.420 nan 0.000 0.262 47 P C 0.897 178.148 177.300 -0.082 0.000 1.199 47 P CA -0.059 63.031 63.100 -0.017 0.000 0.763 47 P CB 0.408 32.099 31.700 -0.015 0.000 0.790 48 T N 1.515 115.980 114.554 -0.148 0.000 2.759 48 T HA -0.190 4.160 4.350 0.000 0.000 0.269 48 T C 1.597 176.190 174.700 -0.178 0.000 1.042 48 T CA 1.836 63.777 62.100 -0.265 0.000 1.140 48 T CB -0.804 67.861 68.868 -0.338 0.000 0.864 48 T HN 0.603 nan 8.240 nan 0.000 0.455 49 C N 1.586 120.813 119.300 -0.121 0.000 2.446 49 C HA -0.003 4.457 4.460 0.000 0.000 0.277 49 C C 2.597 177.535 174.990 -0.087 0.000 1.275 49 C CA 0.202 59.159 59.018 -0.102 0.000 1.727 49 C CB -1.397 26.297 27.740 -0.076 0.000 2.010 49 C HN 0.443 nan 8.230 nan 0.000 0.486 50 Q N 1.246 121.003 119.800 -0.071 0.000 2.135 50 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 50 Q C 2.336 178.302 176.000 -0.057 0.000 0.981 50 Q CA 1.700 57.470 55.803 -0.055 0.000 0.856 50 Q CB -0.159 28.553 28.738 -0.044 0.000 0.902 50 Q HN 0.743 nan 8.270 nan 0.000 0.425 51 K N -0.047 120.308 120.400 -0.074 0.000 2.148 51 K HA -0.112 4.209 4.320 0.000 0.000 0.204 51 K C 2.146 178.701 176.600 -0.075 0.000 1.050 51 K CA 1.564 57.806 56.287 -0.075 0.000 0.942 51 K CB 0.003 32.443 32.500 -0.100 0.000 0.724 51 K HN 0.190 nan 8.250 nan 0.000 0.446 52 V N -1.567 118.294 119.914 -0.088 0.000 2.825 52 V HA 0.070 4.190 4.120 0.000 0.000 0.246 52 V C 1.227 177.280 176.094 -0.068 0.000 1.068 52 V CA -0.343 61.908 62.300 -0.082 0.000 1.088 52 V CB -0.452 31.313 31.823 -0.097 0.000 0.733 52 V HN 0.254 nan 8.190 nan 0.000 0.468 53 C N 4.195 123.455 119.300 -0.067 0.000 2.590 53 C HA 0.253 4.713 4.460 0.000 0.000 0.411 53 C C 0.242 175.209 174.990 -0.038 0.000 1.420 53 C CA -0.357 58.629 59.018 -0.054 0.000 1.643 53 C CB 0.264 27.976 27.740 -0.047 0.000 2.528 53 C HN 0.552 nan 8.230 nan 0.000 0.606 54 P HA -0.035 nan 4.420 nan 0.000 0.221 54 P C 0.142 177.434 177.300 -0.014 0.000 1.145 54 P CA 1.560 64.648 63.100 -0.021 0.000 0.795 54 P CB -0.068 31.622 31.700 -0.017 0.000 0.775 55 I N -1.705 118.858 120.570 -0.011 0.000 2.931 55 I HA 0.245 4.415 4.170 0.000 0.000 0.322 55 I C -2.156 173.958 176.117 -0.005 0.000 1.446 55 I CA -1.919 59.377 61.300 -0.005 0.000 0.825 55 I CB 1.001 39.002 38.000 0.001 0.000 2.195 55 I HN -0.333 nan 8.210 nan 0.000 0.608 56 P HA -0.233 nan 4.420 nan 0.000 0.018 56 P C 0.287 177.586 177.300 -0.002 0.000 0.594 56 P CA 1.001 64.097 63.100 -0.008 0.000 1.030 56 P CB -0.444 31.253 31.700 -0.005 0.000 1.895 57 N N -1.723 116.976 118.700 -0.001 0.000 2.463 57 N HA -0.024 4.716 4.740 0.000 0.000 0.181 57 N C 0.244 175.759 175.510 0.008 0.000 1.078 57 N CA 0.830 53.885 53.050 0.008 0.000 0.902 57 N CB 0.184 38.680 38.487 0.015 0.000 0.970 57 N HN 0.236 nan 8.380 nan 0.000 0.451 58 T N 1.707 116.260 114.554 -0.001 0.000 2.772 58 T HA 0.490 4.840 4.350 0.000 0.000 0.288 58 T C -0.253 174.443 174.700 -0.006 0.000 0.994 58 T CA -0.408 61.690 62.100 -0.003 0.000 0.951 58 T CB 1.411 70.271 68.868 -0.014 0.000 0.933 58 T HN -0.182 nan 8.240 nan 0.000 0.447 59 I N 2.988 123.557 120.570 -0.003 0.000 2.827 59 I HA 0.298 4.468 4.170 0.000 0.000 0.298 59 I C 0.289 176.401 176.117 -0.008 0.000 1.235 59 I CA -1.753 59.546 61.300 -0.001 0.000 1.021 59 I CB 2.029 40.035 38.000 0.011 0.000 1.259 59 I HN 0.552 nan 8.210 nan 0.000 0.427 60 V N 2.874 122.773 119.914 -0.025 0.000 2.843 60 V HA 0.046 4.166 4.120 0.000 0.000 0.305 60 V C 0.300 176.389 176.094 -0.008 0.000 1.120 60 V CA -0.166 62.091 62.300 -0.070 0.000 1.254 60 V CB 0.033 31.758 31.823 -0.163 0.000 0.901 60 V HN 0.894 nan 8.190 nan 0.000 0.503 61 K N 3.843 124.230 120.400 -0.022 0.000 2.248 61 K HA 0.266 4.586 4.320 0.000 0.000 0.281 61 K C 0.723 177.416 176.600 0.154 0.000 1.054 61 K CA -0.346 55.972 56.287 0.052 0.000 0.903 61 K CB 0.981 33.503 32.500 0.036 0.000 1.077 61 K HN 0.844 nan 8.250 nan 0.000 0.474 62 D N 5.392 125.896 120.400 0.174 0.000 2.123 62 D HA -0.146 4.494 4.640 0.000 0.000 0.196 62 D C -0.952 175.458 176.300 0.184 0.000 0.992 62 D CA 1.332 55.462 54.000 0.217 0.000 0.833 62 D CB -0.847 40.001 40.800 0.081 0.000 0.954 62 D HN 0.564 nan 8.370 nan 0.000 0.455 63 P HA -0.021 nan 4.420 nan 0.000 0.219 63 P C 0.770 178.139 177.300 0.115 0.000 1.150 63 P CA 1.116 64.266 63.100 0.084 0.000 0.814 63 P CB 0.031 31.765 31.700 0.057 0.000 0.787 64 A N -1.217 121.682 122.820 0.131 0.000 2.411 64 A HA 0.109 4.429 4.320 0.000 0.000 0.251 64 A C 0.157 177.798 177.584 0.095 0.000 1.317 64 A CA -0.305 51.786 52.037 0.091 0.000 0.904 64 A CB -1.406 17.624 19.000 0.050 0.000 0.993 64 A HN 0.149 nan 8.150 nan 0.000 0.504 65 H N -1.076 118.004 119.070 0.017 0.000 2.983 65 H HA 0.338 4.893 4.556 -0.001 0.000 0.361 65 H C -0.127 175.212 175.328 0.018 0.000 1.145 65 H CA 1.680 57.737 56.048 0.016 0.000 1.404 65 H CB 0.618 30.388 29.762 0.013 0.000 1.356 65 H HN 0.171 nan 8.280 nan 0.000 0.612 66 V N 1.756 121.715 119.914 0.076 0.000 2.872 66 V HA 0.114 4.234 4.120 0.000 0.000 0.257 66 V C -1.006 175.101 176.094 0.023 0.000 1.698 66 V CA -0.770 61.559 62.300 0.048 0.000 0.913 66 V CB 1.593 33.435 31.823 0.031 0.000 1.269 66 V HN 0.999 nan 8.190 nan 0.000 0.463 67 E N 3.363 123.583 120.200 0.034 0.000 2.280 67 E HA 0.419 4.769 4.350 0.000 0.000 0.264 67 E C 0.480 177.080 176.600 -0.001 0.000 1.064 67 E CA 0.159 56.569 56.400 0.016 0.000 0.900 67 E CB 1.837 31.552 29.700 0.024 0.000 1.123 67 E HN 0.623 nan 8.360 nan 0.000 0.418 68 T N 1.467 116.007 114.554 -0.023 0.000 2.848 68 T HA -0.186 4.165 4.350 0.000 0.000 0.269 68 T C 1.078 175.721 174.700 -0.095 0.000 1.081 68 T CA 1.798 63.863 62.100 -0.058 0.000 1.125 68 T CB -0.249 68.579 68.868 -0.067 0.000 0.848 68 T HN 0.478 nan 8.240 nan 0.000 0.503 69 E N 1.352 121.521 120.200 -0.051 0.000 2.007 69 E HA -0.195 4.155 4.350 0.000 0.000 0.194 69 E C 2.132 178.757 176.600 0.040 0.000 0.999 69 E CA 1.105 57.482 56.400 -0.037 0.000 0.811 69 E CB -0.375 29.387 29.700 0.103 0.000 0.762 69 E HN 0.576 nan 8.360 nan 0.000 0.450 70 E N 0.480 120.753 120.200 0.122 0.000 2.048 70 E HA -0.248 4.102 4.350 0.000 0.000 0.202 70 E C 2.334 178.978 176.600 0.074 0.000 1.021 70 E CA 1.537 58.014 56.400 0.129 0.000 0.825 70 E CB 0.089 29.839 29.700 0.083 0.000 0.756 70 E HN 0.148 nan 8.360 nan 0.000 0.454 71 Q N 0.083 119.887 119.800 0.008 0.000 2.050 71 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 71 Q C 2.364 178.329 176.000 -0.058 0.000 0.980 71 Q CA 0.970 56.767 55.803 -0.011 0.000 0.840 71 Q CB -0.506 28.218 28.738 -0.024 0.000 0.898 71 Q HN 0.284 nan 8.270 nan 0.000 0.424 72 L N -0.736 120.372 121.223 -0.192 0.000 2.017 72 L HA -0.149 4.191 4.340 0.000 0.000 0.208 72 L C 2.006 178.616 176.870 -0.434 0.000 1.073 72 L CA 1.536 56.149 54.840 -0.378 0.000 0.745 72 L CB -0.439 41.198 42.059 -0.703 0.000 0.894 72 L HN 0.272 nan 8.230 nan 0.000 0.432 73 W N 0.055 121.222 121.300 -0.222 0.000 2.424 73 W HA -0.196 4.465 4.660 0.001 0.000 0.264 73 W C 1.984 178.465 176.519 -0.062 0.000 1.229 73 W CA 0.516 57.715 57.345 -0.243 0.000 1.208 73 W CB -0.232 29.108 29.460 -0.200 0.000 1.127 73 W HN 0.311 nan 8.180 nan 0.000 0.588 74 D N 0.394 120.887 120.400 0.155 0.000 2.240 74 D HA -0.120 4.520 4.640 0.000 0.000 0.206 74 D C 1.837 178.230 176.300 0.155 0.000 0.963 74 D CA 1.143 55.233 54.000 0.149 0.000 0.863 74 D CB -0.661 40.201 40.800 0.102 0.000 0.973 74 D HN 0.311 nan 8.370 nan 0.000 0.501 75 K N 0.661 121.138 120.400 0.128 0.000 2.044 75 K HA -0.199 4.121 4.320 0.000 0.000 0.210 75 K C 1.935 178.644 176.600 0.182 0.000 1.049 75 K CA 1.107 57.473 56.287 0.131 0.000 0.927 75 K CB -0.487 32.047 32.500 0.056 0.000 0.713 75 K HN -0.089 nan 8.250 nan 0.000 0.443 76 F N 1.519 121.450 119.950 -0.033 0.000 2.102 76 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 76 F C 2.337 178.155 175.800 0.029 0.000 1.105 76 F CA 0.865 58.848 58.000 -0.028 0.000 1.239 76 F CB -0.529 38.555 39.000 0.141 0.000 0.991 76 F HN -0.168 nan 8.300 nan 0.000 0.474 77 V N -0.299 119.840 119.914 0.375 0.000 2.392 77 V HA -0.290 3.831 4.120 0.000 0.000 0.249 77 V C 2.259 178.438 176.094 0.141 0.000 1.059 77 V CA 1.645 64.079 62.300 0.224 0.000 1.051 77 V CB -0.671 31.263 31.823 0.185 0.000 0.658 77 V HN 0.218 nan 8.190 nan 0.000 0.455 78 L N -1.800 119.499 121.223 0.126 0.000 2.270 78 L HA 0.017 4.357 4.340 0.000 0.000 0.210 78 L C 2.037 178.964 176.870 0.095 0.000 1.104 78 L CA 1.622 56.522 54.840 0.101 0.000 0.804 78 L CB -0.277 41.844 42.059 0.103 0.000 0.937 78 L HN 0.291 nan 8.230 nan 0.000 0.450 79 M N -2.331 117.303 119.600 0.057 0.000 2.755 79 M HA 0.253 4.733 4.480 0.000 0.000 0.247 79 M C 0.082 176.492 176.300 0.183 0.000 1.275 79 M CA 0.543 55.909 55.300 0.110 0.000 1.252 79 M CB 0.171 32.786 32.600 0.024 0.000 1.215 79 M HN 0.205 nan 8.290 nan 0.000 0.527 80 H N 0.000 119.019 119.070 -0.084 0.000 2.539 80 H HA 0.000 4.556 4.556 0.000 0.000 0.296 80 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 80 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 80 H HN 0.000 nan 8.280 nan 0.000 0.496