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 2v2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYVIAEPCVD VKDKACIEEC PVDCIYEGAR MLYIHPDECV DXGACEPVCP DATA SEQUENCE VEAIYYEDDV PDQWSSYAQA NADFFAELGS PGGASKVGQT DNDPQAIKDL DATA SEQUENCE PPQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.855 174.700 0.258 0.000 1.109 1 T CA 0.000 62.233 62.100 0.221 0.000 1.349 1 T CB 0.000 68.946 68.868 0.129 0.000 0.612 2 Y N 0.362 120.741 120.300 0.133 0.000 2.488 2 Y HA 0.780 5.334 4.550 0.006 0.000 0.325 2 Y C 0.183 176.155 175.900 0.119 0.000 1.204 2 Y CA -1.051 57.134 58.100 0.142 0.000 1.229 2 Y CB 1.351 39.910 38.460 0.164 0.000 1.274 2 Y HN 0.478 nan 8.280 nan 0.000 0.493 3 V N 3.141 123.222 119.914 0.278 0.000 2.760 3 V HA 0.387 4.509 4.120 0.004 0.000 0.309 3 V C -0.524 175.682 176.094 0.188 0.000 1.077 3 V CA -1.074 61.352 62.300 0.210 0.000 0.910 3 V CB 2.045 33.970 31.823 0.170 0.000 1.008 3 V HN 0.514 nan 8.190 nan 0.000 0.424 4 I N 3.743 124.378 120.570 0.108 0.000 2.342 4 I HA 0.670 4.843 4.170 0.004 0.000 0.291 4 I C 0.616 176.652 176.117 -0.135 0.000 1.010 4 I CA 0.055 61.343 61.300 -0.021 0.000 1.308 4 I CB 1.463 39.398 38.000 -0.110 0.000 1.400 4 I HN 0.794 nan 8.210 nan 0.000 0.488 5 A N 4.738 127.370 122.820 -0.312 0.000 2.468 5 A HA 0.375 4.697 4.320 0.004 0.000 0.277 5 A C 1.082 177.886 177.584 -1.300 0.000 1.203 5 A CA -0.467 50.995 52.037 -0.958 0.000 0.932 5 A CB 0.606 19.202 19.000 -0.673 0.000 1.438 5 A HN 0.765 nan 8.150 nan 0.000 0.468 6 E N -0.358 118.585 120.200 -2.095 0.000 2.147 6 E HA -0.173 4.180 4.350 0.004 0.000 0.199 6 E C -0.964 175.201 176.600 -0.725 0.000 1.005 6 E CA 2.289 57.888 56.400 -1.335 0.000 0.810 6 E CB -0.784 28.117 29.700 -1.333 0.000 0.736 6 E HN 0.448 nan 8.360 nan 0.000 0.460 7 P HA -0.127 nan 4.420 nan 0.000 0.223 7 P C 1.128 178.293 177.300 -0.224 0.000 1.144 7 P CA 0.725 63.645 63.100 -0.300 0.000 0.783 7 P CB -0.086 31.516 31.700 -0.162 0.000 0.771 8 C N -0.841 118.292 119.300 -0.278 0.000 2.432 8 C HA 0.017 4.480 4.460 0.004 0.000 0.280 8 C C 1.173 176.057 174.990 -0.176 0.000 1.353 8 C CA 0.097 58.989 59.018 -0.211 0.000 1.766 8 C CB -1.154 26.437 27.740 -0.248 0.000 1.924 8 C HN -0.058 nan 8.230 nan 0.000 0.509 9 V N 3.808 123.611 119.914 -0.185 0.000 2.540 9 V HA 0.125 4.247 4.120 0.004 0.000 0.297 9 V C 0.593 176.643 176.094 -0.074 0.000 1.024 9 V CA 1.256 63.487 62.300 -0.115 0.000 1.105 9 V CB 0.123 31.898 31.823 -0.081 0.000 0.938 9 V HN 0.634 nan 8.190 nan 0.000 0.482 10 D N 2.566 122.935 120.400 -0.052 0.000 3.059 10 D HA -0.170 4.472 4.640 0.004 0.000 0.220 10 D C 0.748 177.026 176.300 -0.036 0.000 1.169 10 D CA 1.230 55.211 54.000 -0.032 0.000 0.902 10 D CB -1.067 39.723 40.800 -0.017 0.000 1.116 10 D HN 0.431 nan 8.370 nan 0.000 0.417 11 V N -0.466 119.416 119.914 -0.054 0.000 2.840 11 V HA 0.046 4.169 4.120 0.004 0.000 0.234 11 V C 1.044 177.108 176.094 -0.049 0.000 1.159 11 V CA 0.642 62.912 62.300 -0.049 0.000 1.194 11 V CB -0.098 31.691 31.823 -0.057 0.000 0.971 11 V HN 0.191 nan 8.190 nan 0.000 0.494 12 K N 1.165 121.524 120.400 -0.068 0.000 3.451 12 K HA -0.317 4.006 4.320 0.004 0.000 0.273 12 K C 0.568 177.140 176.600 -0.047 0.000 0.944 12 K CA 0.827 57.076 56.287 -0.063 0.000 0.734 12 K CB -1.137 31.334 32.500 -0.047 0.000 1.437 12 K HN 0.622 nan 8.250 nan 0.000 0.454 13 D N 1.143 121.513 120.400 -0.050 0.000 2.144 13 D HA -0.123 4.520 4.640 0.004 0.000 0.199 13 D C 0.385 176.664 176.300 -0.035 0.000 0.984 13 D CA 1.653 55.630 54.000 -0.039 0.000 0.834 13 D CB 0.179 40.955 40.800 -0.040 0.000 0.955 13 D HN 0.450 nan 8.370 nan 0.000 0.465 14 K N -2.486 117.890 120.400 -0.041 0.000 3.391 14 K HA -0.250 4.073 4.320 0.004 0.000 0.307 14 K C 1.126 177.705 176.600 -0.035 0.000 1.304 14 K CA 0.349 56.614 56.287 -0.037 0.000 0.904 14 K CB -1.665 30.818 32.500 -0.028 0.000 1.293 14 K HN 0.247 nan 8.250 nan 0.000 0.470 15 A N 0.771 123.569 122.820 -0.037 0.000 1.940 15 A HA -0.261 4.062 4.320 0.004 0.000 0.219 15 A C 2.401 179.961 177.584 -0.040 0.000 1.176 15 A CA 1.812 53.828 52.037 -0.036 0.000 0.631 15 A CB -0.942 18.037 19.000 -0.036 0.000 0.814 15 A HN 0.757 nan 8.150 nan 0.000 0.446 16 C N 0.229 119.502 119.300 -0.044 0.000 2.425 16 C HA -0.054 4.409 4.460 0.004 0.000 0.277 16 C C 2.536 177.498 174.990 -0.047 0.000 1.280 16 C CA 0.577 59.567 59.018 -0.047 0.000 1.744 16 C CB -1.822 25.890 27.740 -0.046 0.000 1.989 16 C HN 0.712 nan 8.230 nan 0.000 0.491 17 I N -0.144 120.399 120.570 -0.045 0.000 2.493 17 I HA -0.054 4.119 4.170 0.004 0.000 0.254 17 I C 2.164 178.251 176.117 -0.049 0.000 1.160 17 I CA 1.728 62.998 61.300 -0.049 0.000 1.445 17 I CB -0.720 37.250 38.000 -0.051 0.000 1.086 17 I HN 0.155 nan 8.210 nan 0.000 0.433 18 E N 1.503 121.678 120.200 -0.042 0.000 2.418 18 E HA -0.106 4.247 4.350 0.004 0.000 0.197 18 E C 1.631 178.207 176.600 -0.040 0.000 1.026 18 E CA 0.713 57.090 56.400 -0.038 0.000 0.862 18 E CB -0.089 29.591 29.700 -0.032 0.000 0.799 18 E HN 0.691 nan 8.360 nan 0.000 0.518 19 E N -0.576 119.596 120.200 -0.046 0.000 2.447 19 E HA 0.019 4.372 4.350 0.004 0.000 0.204 19 E C 0.532 177.097 176.600 -0.058 0.000 0.977 19 E CA -0.075 56.294 56.400 -0.051 0.000 0.950 19 E CB -0.069 29.597 29.700 -0.056 0.000 0.975 19 E HN 0.018 nan 8.360 nan 0.000 0.496 20 C N 3.994 123.258 119.300 -0.060 0.000 2.555 20 C HA 0.207 4.670 4.460 0.004 0.000 0.385 20 C C -1.061 173.897 174.990 -0.052 0.000 1.296 20 C CA -1.444 57.537 59.018 -0.062 0.000 1.757 20 C CB -0.033 27.672 27.740 -0.057 0.000 2.445 20 C HN 0.090 nan 8.230 nan 0.000 0.571 21 P HA -0.096 nan 4.420 nan 0.000 0.222 21 P C 1.043 178.323 177.300 -0.033 0.000 1.147 21 P CA 1.349 64.426 63.100 -0.038 0.000 0.790 21 P CB -0.051 31.628 31.700 -0.035 0.000 0.780 22 V N -5.206 114.688 119.914 -0.033 0.000 3.578 22 V HA 0.296 4.418 4.120 0.004 0.000 0.290 22 V C 0.431 176.503 176.094 -0.037 0.000 1.376 22 V CA 0.238 62.521 62.300 -0.027 0.000 1.083 22 V CB -0.976 30.837 31.823 -0.018 0.000 0.911 22 V HN 0.012 nan 8.190 nan 0.000 0.433 23 D N 1.097 121.464 120.400 -0.055 0.000 2.689 23 D HA -0.232 4.411 4.640 0.004 0.000 0.237 23 D C 0.641 176.853 176.300 -0.148 0.000 1.148 23 D CA 1.023 54.964 54.000 -0.099 0.000 0.656 23 D CB -1.332 39.410 40.800 -0.097 0.000 1.050 23 D HN 0.969 nan 8.370 nan 0.000 0.426 24 C N -0.447 118.823 119.300 -0.051 0.000 2.688 24 C HA 0.543 5.005 4.460 0.004 0.000 0.297 24 C C 0.922 176.042 174.990 0.216 0.000 1.308 24 C CA -0.984 58.093 59.018 0.098 0.000 1.726 24 C CB -1.262 26.567 27.740 0.148 0.000 1.982 24 C HN 0.386 nan 8.230 nan 0.000 0.604 25 I N 1.615 122.191 120.570 0.010 0.000 2.354 25 I HA 0.403 4.576 4.170 0.004 0.000 0.286 25 I C -0.881 175.270 176.117 0.058 0.000 1.007 25 I CA -0.358 61.024 61.300 0.137 0.000 1.167 25 I CB 0.560 38.585 38.000 0.041 0.000 1.320 25 I HN 0.203 nan 8.210 nan 0.000 0.458 26 Y N 3.805 124.233 120.300 0.214 0.000 2.420 26 Y HA 0.382 4.936 4.550 0.006 0.000 0.334 26 Y C 0.333 176.260 175.900 0.046 0.000 1.094 26 Y CA -0.775 57.451 58.100 0.209 0.000 1.126 26 Y CB 1.648 40.377 38.460 0.449 0.000 1.217 26 Y HN 0.491 nan 8.280 nan 0.000 0.462 27 E N 1.388 121.729 120.200 0.235 0.000 2.174 27 E HA 0.497 4.850 4.350 0.004 0.000 0.282 27 E C -0.240 176.504 176.600 0.240 0.000 0.992 27 E CA -0.419 56.066 56.400 0.142 0.000 0.803 27 E CB 0.850 30.615 29.700 0.108 0.000 1.090 27 E HN 0.873 nan 8.360 nan 0.000 0.396 28 G N 2.022 110.950 108.800 0.214 0.000 2.753 28 G HA2 0.450 4.412 3.960 0.004 0.000 0.285 28 G HA3 0.450 4.412 3.960 0.004 0.000 0.285 28 G C 0.540 175.569 174.900 0.215 0.000 1.344 28 G CA 0.046 45.371 45.100 0.374 0.000 1.050 28 G HN 0.629 nan 8.290 nan 0.000 0.532 29 A N -0.847 122.090 122.820 0.195 0.000 1.930 29 A HA 0.048 4.370 4.320 0.004 0.000 0.217 29 A C 2.360 179.992 177.584 0.081 0.000 1.175 29 A CA 1.175 53.279 52.037 0.112 0.000 0.627 29 A CB -0.159 18.895 19.000 0.090 0.000 0.815 29 A HN 0.365 nan 8.150 nan 0.000 0.443 30 R N -2.293 118.266 120.500 0.098 0.000 2.195 30 R HA 0.454 4.796 4.340 0.004 0.000 0.197 30 R C 0.596 176.876 176.300 -0.034 0.000 0.990 30 R CA 0.410 56.535 56.100 0.042 0.000 1.048 30 R CB -0.094 30.247 30.300 0.068 0.000 0.997 30 R HN 0.587 nan 8.270 nan 0.000 0.502 31 M N -0.381 119.167 119.600 -0.086 0.000 2.813 31 M HA 0.332 4.814 4.480 0.004 0.000 0.270 31 M C -1.696 174.382 176.300 -0.369 0.000 1.267 31 M CA -0.948 54.170 55.300 -0.303 0.000 0.822 31 M CB 1.930 34.199 32.600 -0.552 0.000 1.671 31 M HN -0.187 nan 8.290 nan 0.000 0.468 32 L N 1.113 122.085 121.223 -0.417 0.000 2.352 32 L HA 0.589 4.932 4.340 0.004 0.000 0.269 32 L C -1.584 174.946 176.870 -0.566 0.000 1.034 32 L CA -0.093 54.548 54.840 -0.332 0.000 0.806 32 L CB 1.500 43.480 42.059 -0.133 0.000 1.244 32 L HN 0.463 nan 8.230 nan 0.000 0.447 33 Y N 1.426 121.606 120.300 -0.201 0.000 2.421 33 Y HA 0.521 5.072 4.550 0.003 0.000 0.339 33 Y C -0.378 175.640 175.900 0.196 0.000 0.996 33 Y CA -0.689 57.344 58.100 -0.112 0.000 1.046 33 Y CB 1.326 39.495 38.460 -0.485 0.000 1.226 33 Y HN 0.283 nan 8.280 nan 0.000 0.445 34 I N 2.973 123.760 120.570 0.362 0.000 2.371 34 I HA 0.127 4.300 4.170 0.004 0.000 0.290 34 I C 0.102 176.462 176.117 0.405 0.000 1.028 34 I CA -0.355 61.161 61.300 0.360 0.000 1.345 34 I CB 0.640 38.787 38.000 0.245 0.000 1.407 34 I HN 0.681 nan 8.210 nan 0.000 0.501 35 H N 8.721 127.899 119.070 0.180 0.000 2.955 35 H HA 0.120 4.679 4.556 0.004 0.000 0.290 35 H C -1.529 173.737 175.328 -0.103 0.000 1.047 35 H CA -1.503 54.354 56.048 -0.319 0.000 1.484 35 H CB 1.071 30.402 29.762 -0.719 0.000 1.501 35 H HN 0.351 nan 8.280 nan 0.000 0.521 36 P HA -0.093 nan 4.420 nan 0.000 0.229 36 P C 0.152 177.550 177.300 0.163 0.000 1.160 36 P CA 0.804 64.012 63.100 0.180 0.000 0.777 36 P CB 0.512 32.292 31.700 0.133 0.000 0.814 37 D N -0.325 120.214 120.400 0.231 0.000 2.339 37 D HA 0.027 4.670 4.640 0.004 0.000 0.217 37 D C 1.372 177.583 176.300 -0.149 0.000 1.050 37 D CA 0.427 54.443 54.000 0.026 0.000 0.856 37 D CB 0.360 41.178 40.800 0.030 0.000 0.922 37 D HN 0.380 nan 8.370 nan 0.000 0.518 38 E N -0.432 119.667 120.200 -0.168 0.000 2.391 38 E HA 0.064 4.416 4.350 0.004 0.000 0.206 38 E C 0.594 177.185 176.600 -0.015 0.000 0.851 38 E CA -0.139 56.173 56.400 -0.147 0.000 1.059 38 E CB 0.687 30.251 29.700 -0.227 0.000 1.065 38 E HN 0.025 nan 8.360 nan 0.000 0.512 39 C N 2.401 121.731 119.300 0.049 0.000 2.634 39 C HA 0.108 4.571 4.460 0.004 0.000 0.418 39 C C 1.479 176.515 174.990 0.077 0.000 1.373 39 C CA -0.158 58.907 59.018 0.077 0.000 1.756 39 C CB -0.238 27.585 27.740 0.138 0.000 2.589 39 C HN 0.311 nan 8.230 nan 0.000 0.602 40 V N 2.866 122.816 119.914 0.060 0.000 3.085 40 V HA 0.371 4.494 4.120 0.004 0.000 0.345 40 V C 0.100 176.247 176.094 0.089 0.000 1.397 40 V CA -0.094 62.245 62.300 0.065 0.000 1.165 40 V CB -1.394 30.448 31.823 0.031 0.000 1.153 40 V HN 0.979 nan 8.190 nan 0.000 0.495 44 A N 0.387 123.088 122.820 -0.200 0.000 2.015 44 A HA 0.058 4.381 4.320 0.004 0.000 0.219 44 A C 2.611 180.129 177.584 -0.109 0.000 1.163 44 A CA 2.313 54.278 52.037 -0.120 0.000 0.646 44 A CB -0.976 17.968 19.000 -0.092 0.000 0.806 44 A HN 1.276 nan 8.150 nan 0.000 0.448 45 C N -1.196 118.017 119.300 -0.145 0.000 2.457 45 C HA 0.034 4.497 4.460 0.004 0.000 0.278 45 C C 2.355 177.302 174.990 -0.073 0.000 1.309 45 C CA 0.926 59.883 59.018 -0.102 0.000 1.735 45 C CB -1.243 26.433 27.740 -0.106 0.000 1.992 45 C HN 0.700 nan 8.230 nan 0.000 0.493 46 E N 2.599 122.758 120.200 -0.067 0.000 2.038 46 E HA -0.168 4.185 4.350 0.004 0.000 0.195 46 E C -0.292 176.291 176.600 -0.029 0.000 1.000 46 E CA 1.905 58.306 56.400 0.001 0.000 0.803 46 E CB -0.750 29.033 29.700 0.139 0.000 0.750 46 E HN 0.532 nan 8.360 nan 0.000 0.448 47 P HA -0.091 nan 4.420 nan 0.000 0.226 47 P C 1.405 178.684 177.300 -0.035 0.000 1.153 47 P CA 1.104 64.187 63.100 -0.029 0.000 0.777 47 P CB -0.049 31.638 31.700 -0.022 0.000 0.794 48 V N -3.193 116.697 119.914 -0.040 0.000 3.608 48 V HA 0.166 4.289 4.120 0.004 0.000 0.269 48 V C 1.086 177.156 176.094 -0.041 0.000 1.245 48 V CA -0.326 61.951 62.300 -0.038 0.000 1.138 48 V CB -1.459 30.341 31.823 -0.038 0.000 0.841 48 V HN 0.072 nan 8.190 nan 0.000 0.451 49 C N 4.682 123.953 119.300 -0.049 0.000 2.624 49 C HA 0.468 4.930 4.460 0.004 0.000 0.397 49 C C -0.005 174.956 174.990 -0.048 0.000 1.331 49 C CA -0.853 58.133 59.018 -0.054 0.000 1.716 49 C CB 0.659 28.358 27.740 -0.069 0.000 2.452 49 C HN 0.541 nan 8.230 nan 0.000 0.586 50 P HA -0.045 nan 4.420 nan 0.000 0.237 50 P C 0.742 178.027 177.300 -0.025 0.000 1.178 50 P CA 1.328 64.410 63.100 -0.030 0.000 0.766 50 P CB -0.174 31.510 31.700 -0.026 0.000 0.876 51 V N -4.500 115.394 119.914 -0.034 0.000 3.214 51 V HA 0.391 4.514 4.120 0.004 0.000 0.330 51 V C 0.520 176.604 176.094 -0.016 0.000 1.403 51 V CA -0.432 61.855 62.300 -0.021 0.000 1.143 51 V CB -0.971 30.833 31.823 -0.032 0.000 1.098 51 V HN -0.083 nan 8.190 nan 0.000 0.463 52 E N 0.867 121.040 120.200 -0.045 0.000 2.228 52 E HA -0.288 4.065 4.350 0.004 0.000 0.213 52 E C 1.128 177.667 176.600 -0.101 0.000 1.282 52 E CA 0.767 57.111 56.400 -0.092 0.000 0.707 52 E CB -1.119 28.552 29.700 -0.048 0.000 1.150 52 E HN 0.938 nan 8.360 nan 0.000 0.362 53 A N 0.411 123.167 122.820 -0.107 0.000 2.072 53 A HA 0.206 4.529 4.320 0.004 0.000 0.216 53 A C 0.966 178.518 177.584 -0.055 0.000 1.156 53 A CA 0.576 52.557 52.037 -0.094 0.000 0.701 53 A CB 0.300 19.208 19.000 -0.154 0.000 0.816 53 A HN 0.370 nan 8.150 nan 0.000 0.458 54 I N -0.201 120.273 120.570 -0.160 0.000 2.359 54 I HA 0.416 4.588 4.170 0.004 0.000 0.294 54 I C -1.142 174.849 176.117 -0.208 0.000 0.987 54 I CA -0.520 60.753 61.300 -0.045 0.000 1.225 54 I CB 1.019 39.034 38.000 0.026 0.000 1.366 54 I HN 0.185 nan 8.210 nan 0.000 0.466 55 Y N 4.446 124.834 120.300 0.147 0.000 2.524 55 Y HA 0.299 4.851 4.550 0.004 0.000 0.347 55 Y C -0.196 175.675 175.900 -0.049 0.000 1.005 55 Y CA -0.874 57.282 58.100 0.092 0.000 1.025 55 Y CB 1.577 40.080 38.460 0.071 0.000 1.275 55 Y HN 0.379 nan 8.280 nan 0.000 0.460 56 Y N 3.437 123.517 120.300 -0.367 0.000 2.683 56 Y HA -0.052 4.500 4.550 0.004 0.000 0.340 56 Y C 1.710 177.475 175.900 -0.225 0.000 1.245 56 Y CA -0.186 57.438 58.100 -0.794 0.000 1.485 56 Y CB 0.908 38.906 38.460 -0.771 0.000 1.328 56 Y HN 0.840 nan 8.280 nan 0.000 0.603 57 E N 0.872 120.583 120.200 -0.815 0.000 2.130 57 E HA -0.287 4.065 4.350 0.004 0.000 0.196 57 E C 0.715 177.094 176.600 -0.370 0.000 0.998 57 E CA 1.994 58.109 56.400 -0.475 0.000 0.806 57 E CB -0.172 29.272 29.700 -0.425 0.000 0.738 57 E HN 0.707 nan 8.360 nan 0.000 0.459 58 D N 0.760 120.862 120.400 -0.498 0.000 2.363 58 D HA -0.044 4.598 4.640 0.004 0.000 0.220 58 D C 0.555 176.849 176.300 -0.010 0.000 0.994 58 D CA 0.673 54.591 54.000 -0.138 0.000 0.890 58 D CB 0.034 40.849 40.800 0.025 0.000 0.906 58 D HN 0.225 nan 8.370 nan 0.000 0.530 59 D N -0.456 119.958 120.400 0.023 0.000 2.398 59 D HA 0.045 4.688 4.640 0.004 0.000 0.210 59 D C 0.169 176.461 176.300 -0.013 0.000 1.094 59 D CA -0.040 54.014 54.000 0.091 0.000 0.839 59 D CB 0.918 41.859 40.800 0.235 0.000 0.963 59 D HN -0.034 nan 8.370 nan 0.000 0.506 60 V N 3.059 122.921 119.914 -0.085 0.000 2.529 60 V HA 0.072 4.195 4.120 0.004 0.000 0.292 60 V C -1.890 174.039 176.094 -0.274 0.000 1.028 60 V CA -1.065 61.086 62.300 -0.249 0.000 1.074 60 V CB 0.362 32.149 31.823 -0.060 0.000 0.958 60 V HN -0.050 nan 8.190 nan 0.000 0.481 61 P HA 0.053 nan 4.420 nan 0.000 0.266 61 P C 0.434 177.583 177.300 -0.252 0.000 1.195 61 P CA -0.025 62.845 63.100 -0.383 0.000 0.768 61 P CB 0.479 31.794 31.700 -0.641 0.000 0.838 62 D N 1.911 122.189 120.400 -0.203 0.000 2.158 62 D HA -0.207 4.436 4.640 0.004 0.000 0.197 62 D C 1.859 178.097 176.300 -0.103 0.000 0.995 62 D CA 1.333 55.261 54.000 -0.120 0.000 0.846 62 D CB -0.251 40.488 40.800 -0.102 0.000 0.941 62 D HN 0.563 nan 8.370 nan 0.000 0.456 63 Q N -0.468 119.198 119.800 -0.223 0.000 2.291 63 Q HA -0.164 4.179 4.340 0.004 0.000 0.206 63 Q C 0.750 176.792 176.000 0.071 0.000 0.976 63 Q CA 0.902 56.598 55.803 -0.179 0.000 0.875 63 Q CB -0.416 28.098 28.738 -0.372 0.000 0.927 63 Q HN 0.436 nan 8.270 nan 0.000 0.450 64 W N 1.936 123.255 121.300 0.030 0.000 2.966 64 W HA 0.288 4.952 4.660 0.006 0.000 0.406 64 W C 1.676 178.285 176.519 0.150 0.000 1.027 64 W CA -0.425 57.016 57.345 0.160 0.000 1.930 64 W CB -0.387 29.082 29.460 0.014 0.000 1.144 64 W HN 0.296 nan 8.180 nan 0.000 0.626 65 S N -0.558 115.276 115.700 0.224 0.000 2.400 65 S HA -0.183 4.289 4.470 0.004 0.000 0.232 65 S C 1.729 176.409 174.600 0.132 0.000 1.025 65 S CA 1.807 60.085 58.200 0.130 0.000 0.993 65 S CB -0.508 62.725 63.200 0.055 0.000 0.808 65 S HN 0.030 nan 8.310 nan 0.000 0.478 66 S N 0.482 116.255 115.700 0.123 0.000 2.515 66 S HA 0.109 4.581 4.470 0.004 0.000 0.231 66 S C 1.175 175.766 174.600 -0.015 0.000 0.987 66 S CA 0.485 58.698 58.200 0.022 0.000 0.936 66 S CB -0.508 62.660 63.200 -0.053 0.000 0.766 66 S HN 0.661 nan 8.310 nan 0.000 0.528 67 Y N 1.840 122.183 120.300 0.073 0.000 2.274 67 Y HA -0.130 4.422 4.550 0.004 0.000 0.290 67 Y C 2.500 178.446 175.900 0.075 0.000 1.145 67 Y CA 0.678 58.812 58.100 0.056 0.000 1.203 67 Y CB -0.563 37.904 38.460 0.012 0.000 0.984 67 Y HN 0.293 nan 8.280 nan 0.000 0.533 68 A N -0.163 122.772 122.820 0.192 0.000 1.865 68 A HA -0.323 3.999 4.320 0.004 0.000 0.217 68 A C 2.098 179.752 177.584 0.117 0.000 1.191 68 A CA 2.126 54.245 52.037 0.138 0.000 0.623 68 A CB -0.804 18.245 19.000 0.082 0.000 0.826 68 A HN 0.392 nan 8.150 nan 0.000 0.444 69 Q N -0.407 119.438 119.800 0.076 0.000 2.226 69 Q HA 0.026 4.369 4.340 0.004 0.000 0.204 69 Q C 1.956 177.991 176.000 0.057 0.000 0.975 69 Q CA 1.770 57.605 55.803 0.054 0.000 0.866 69 Q CB -0.595 28.157 28.738 0.023 0.000 0.915 69 Q HN 0.591 nan 8.270 nan 0.000 0.440 70 A N 0.139 122.993 122.820 0.057 0.000 1.930 70 A HA -0.160 4.162 4.320 0.004 0.000 0.217 70 A C 1.905 179.606 177.584 0.195 0.000 1.175 70 A CA 1.419 53.500 52.037 0.073 0.000 0.627 70 A CB -0.595 18.401 19.000 -0.006 0.000 0.815 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 N N 0.172 119.039 118.700 0.278 0.000 2.120 71 N HA -0.139 4.604 4.740 0.004 0.000 0.188 71 N C 2.046 177.748 175.510 0.319 0.000 1.024 71 N CA 1.151 54.430 53.050 0.381 0.000 0.852 71 N CB -0.204 38.487 38.487 0.340 0.000 1.003 71 N HN 0.491 nan 8.380 nan 0.000 0.424 72 A N 1.735 124.685 122.820 0.216 0.000 1.858 72 A HA -0.166 4.157 4.320 0.004 0.000 0.216 72 A C 1.716 179.378 177.584 0.129 0.000 1.190 72 A CA 1.616 53.757 52.037 0.173 0.000 0.617 72 A CB -0.444 18.615 19.000 0.097 0.000 0.827 72 A HN 0.130 nan 8.150 nan 0.000 0.443 73 D N -1.223 119.206 120.400 0.047 0.000 2.218 73 D HA -0.118 4.524 4.640 0.004 0.000 0.204 73 D C 1.434 177.642 176.300 -0.154 0.000 0.976 73 D CA 0.750 54.727 54.000 -0.038 0.000 0.853 73 D CB -0.431 40.344 40.800 -0.042 0.000 0.939 73 D HN 0.466 nan 8.370 nan 0.000 0.481 74 F N 0.187 119.864 119.950 -0.455 0.000 2.192 74 F HA -0.205 4.323 4.527 0.001 0.000 0.301 74 F C 1.276 176.558 175.800 -0.864 0.000 1.079 74 F CA 1.195 58.668 58.000 -0.878 0.000 1.303 74 F CB -0.159 37.945 39.000 -1.494 0.000 1.024 74 F HN -0.123 nan 8.300 nan 0.000 0.494 75 F N -0.580 119.210 119.950 -0.268 0.000 2.660 75 F HA 0.356 4.884 4.527 0.001 0.000 0.302 75 F C 1.971 177.629 175.800 -0.237 0.000 1.103 75 F CA 0.289 58.096 58.000 -0.322 0.000 1.340 75 F CB -1.113 37.620 39.000 -0.446 0.000 1.048 75 F HN 0.008 nan 8.300 nan 0.000 0.551 76 A N 0.201 122.946 122.820 -0.125 0.000 1.917 76 A HA -0.185 4.138 4.320 0.004 0.000 0.219 76 A C 2.196 179.728 177.584 -0.087 0.000 1.182 76 A CA 1.942 53.927 52.037 -0.087 0.000 0.633 76 A CB -0.235 18.699 19.000 -0.110 0.000 0.819 76 A HN 0.248 nan 8.150 nan 0.000 0.448 77 E N -0.818 119.294 120.200 -0.146 0.000 2.307 77 E HA 0.157 4.510 4.350 0.004 0.000 0.195 77 E C 1.887 178.437 176.600 -0.083 0.000 0.975 77 E CA 0.148 56.480 56.400 -0.114 0.000 0.878 77 E CB -0.212 29.402 29.700 -0.143 0.000 0.845 77 E HN 0.628 nan 8.360 nan 0.000 0.488 78 L N 0.282 121.448 121.223 -0.096 0.000 2.313 78 L HA 0.003 4.346 4.340 0.004 0.000 0.214 78 L C 1.455 178.363 176.870 0.063 0.000 1.119 78 L CA 0.692 55.520 54.840 -0.020 0.000 0.809 78 L CB -0.511 41.536 42.059 -0.020 0.000 0.933 78 L HN 0.197 nan 8.230 nan 0.000 0.449 79 G N -0.121 108.729 108.800 0.083 0.000 2.574 79 G HA2 -0.377 3.585 3.960 0.004 0.000 0.286 79 G HA3 -0.377 3.585 3.960 0.004 0.000 0.286 79 G C 0.164 175.177 174.900 0.188 0.000 1.212 79 G CA 0.110 45.272 45.100 0.103 0.000 0.979 79 G HN 0.306 nan 8.290 nan 0.000 0.557 80 S N 1.391 117.143 115.700 0.086 0.000 2.399 80 S HA 0.645 5.118 4.470 0.004 0.000 0.215 80 S C -1.061 173.529 174.600 -0.016 0.000 1.456 80 S CA -0.134 58.037 58.200 -0.049 0.000 1.199 80 S CB 1.490 64.578 63.200 -0.187 0.000 1.063 80 S HN 0.435 nan 8.310 nan 0.000 0.476 81 P HA 0.205 nan 4.420 nan 0.000 0.226 81 P C 1.038 178.417 177.300 0.132 0.000 1.153 81 P CA 0.991 64.177 63.100 0.144 0.000 0.777 81 P CB -0.074 31.796 31.700 0.284 0.000 0.794 82 G N -1.518 107.352 108.800 0.117 0.000 2.147 82 G HA2 0.046 4.009 3.960 0.004 0.000 0.244 82 G HA3 0.046 4.009 3.960 0.004 0.000 0.244 82 G C 0.401 175.350 174.900 0.082 0.000 1.005 82 G CA -0.282 44.857 45.100 0.065 0.000 0.713 82 G HN 0.779 nan 8.290 nan 0.000 0.515 83 G N -2.451 106.438 108.800 0.149 0.000 2.050 83 G HA2 0.620 4.583 3.960 0.004 0.000 0.274 83 G HA3 0.620 4.583 3.960 0.004 0.000 0.274 83 G C 0.354 175.213 174.900 -0.068 0.000 1.733 83 G CA 1.014 46.120 45.100 0.009 0.000 0.905 83 G HN 1.576 nan 8.290 nan 0.000 0.728 84 A N 1.340 123.903 122.820 -0.429 0.000 2.016 84 A HA 0.274 4.597 4.320 0.004 0.000 0.217 84 A C 2.558 180.052 177.584 -0.149 0.000 1.162 84 A CA 2.330 54.025 52.037 -0.569 0.000 0.662 84 A CB -0.280 18.160 19.000 -0.933 0.000 0.812 84 A HN 1.093 nan 8.150 nan 0.000 0.450 85 S N 0.549 116.187 115.700 -0.102 0.000 2.370 85 S HA -0.205 4.268 4.470 0.004 0.000 0.226 85 S C 1.994 176.598 174.600 0.006 0.000 1.033 85 S CA 1.796 59.973 58.200 -0.039 0.000 1.011 85 S CB -0.287 62.893 63.200 -0.033 0.000 0.852 85 S HN 0.868 nan 8.310 nan 0.000 0.457 86 K N 1.250 121.665 120.400 0.025 0.000 2.366 86 K HA 0.097 4.419 4.320 0.004 0.000 0.198 86 K C 1.878 178.526 176.600 0.080 0.000 1.044 86 K CA 1.083 57.399 56.287 0.049 0.000 0.973 86 K CB -0.197 32.334 32.500 0.052 0.000 0.767 86 K HN 0.380 nan 8.250 nan 0.000 0.475 87 V N -0.270 119.716 119.914 0.120 0.000 2.825 87 V HA 0.222 4.344 4.120 0.004 0.000 0.246 87 V C 1.007 177.187 176.094 0.143 0.000 1.068 87 V CA 1.162 63.561 62.300 0.165 0.000 1.088 87 V CB -0.626 31.369 31.823 0.286 0.000 0.733 87 V HN 0.632 nan 8.190 nan 0.000 0.468 88 G N 0.743 109.615 108.800 0.121 0.000 2.601 88 G HA2 -0.373 3.590 3.960 0.004 0.000 0.261 88 G HA3 -0.373 3.590 3.960 0.004 0.000 0.261 88 G C -0.174 174.813 174.900 0.145 0.000 1.289 88 G CA 0.496 45.657 45.100 0.101 0.000 0.920 88 G HN 1.048 nan 8.290 nan 0.000 0.571 89 Q N 0.473 120.343 119.800 0.118 0.000 2.314 89 Q HA 0.541 4.884 4.340 0.004 0.000 0.258 89 Q C 0.506 176.588 176.000 0.137 0.000 0.954 89 Q CA 0.439 56.326 55.803 0.141 0.000 0.890 89 Q CB 0.497 29.295 28.738 0.101 0.000 1.210 89 Q HN 1.106 nan 8.270 nan 0.000 0.410 90 T N -0.108 114.554 114.554 0.181 0.000 2.896 90 T HA 0.246 4.599 4.350 0.004 0.000 0.297 90 T C -0.371 174.374 174.700 0.076 0.000 1.108 90 T CA -0.881 61.276 62.100 0.094 0.000 1.004 90 T CB 1.266 70.150 68.868 0.027 0.000 1.159 90 T HN 0.665 nan 8.240 nan 0.000 0.499 91 D N 0.711 121.103 120.400 -0.012 0.000 2.881 91 D HA 0.076 4.718 4.640 0.004 0.000 0.240 91 D C 0.193 176.426 176.300 -0.112 0.000 1.249 91 D CA -0.551 53.441 54.000 -0.013 0.000 0.839 91 D CB -0.498 40.295 40.800 -0.012 0.000 1.042 91 D HN 0.456 nan 8.370 nan 0.000 0.475 92 N N 0.728 119.262 118.700 -0.276 0.000 2.322 92 N HA -0.020 4.723 4.740 0.004 0.000 0.194 92 N C -0.661 174.582 175.510 -0.445 0.000 1.126 92 N CA -0.059 52.620 53.050 -0.618 0.000 0.845 92 N CB 0.266 37.938 38.487 -1.358 0.000 0.976 92 N HN 0.361 nan 8.380 nan 0.000 0.475 93 D N 2.092 122.486 120.400 -0.009 0.000 2.533 93 D HA 0.029 4.671 4.640 0.004 0.000 0.236 93 D C -2.181 174.115 176.300 -0.007 0.000 1.137 93 D CA -0.437 53.635 54.000 0.119 0.000 0.867 93 D CB 0.318 41.252 40.800 0.224 0.000 1.170 93 D HN 0.115 nan 8.370 nan 0.000 0.474 94 P HA -0.061 nan 4.420 nan 0.000 0.268 94 P C 0.418 177.713 177.300 -0.009 0.000 1.208 94 P CA -0.239 62.840 63.100 -0.036 0.000 0.777 94 P CB 0.680 32.364 31.700 -0.026 0.000 0.875 95 Q N 3.219 123.002 119.800 -0.028 0.000 2.096 95 Q HA -0.219 4.124 4.340 0.004 0.000 0.204 95 Q C 1.985 177.978 176.000 -0.011 0.000 0.982 95 Q CA 2.534 58.326 55.803 -0.018 0.000 0.850 95 Q CB -1.243 27.480 28.738 -0.025 0.000 0.901 95 Q HN 0.532 nan 8.270 nan 0.000 0.422 96 A N -0.128 122.678 122.820 -0.023 0.000 1.978 96 A HA -0.147 4.176 4.320 0.004 0.000 0.220 96 A C 2.056 179.628 177.584 -0.019 0.000 1.170 96 A CA 1.512 53.531 52.037 -0.030 0.000 0.636 96 A CB -0.633 18.331 19.000 -0.061 0.000 0.810 96 A HN 0.497 nan 8.150 nan 0.000 0.448 97 I N -1.091 119.480 120.570 0.002 0.000 2.400 97 I HA -0.169 4.004 4.170 0.004 0.000 0.248 97 I C 2.267 178.418 176.117 0.056 0.000 1.109 97 I CA 0.989 62.316 61.300 0.044 0.000 1.425 97 I CB -0.349 37.721 38.000 0.117 0.000 1.094 97 I HN 0.279 nan 8.210 nan 0.000 0.425 98 K N 0.827 121.257 120.400 0.050 0.000 2.113 98 K HA -0.218 4.105 4.320 0.004 0.000 0.208 98 K C 1.335 177.951 176.600 0.026 0.000 1.047 98 K CA 1.591 57.901 56.287 0.039 0.000 0.928 98 K CB -0.177 32.337 32.500 0.024 0.000 0.716 98 K HN 0.273 nan 8.250 nan 0.000 0.446 99 D N 0.576 120.986 120.400 0.018 0.000 2.347 99 D HA 0.014 4.657 4.640 0.004 0.000 0.215 99 D C 0.490 176.802 176.300 0.020 0.000 0.976 99 D CA 0.371 54.379 54.000 0.014 0.000 0.884 99 D CB -0.019 40.785 40.800 0.007 0.000 0.915 99 D HN 0.100 nan 8.370 nan 0.000 0.526 100 L N 1.892 123.130 121.223 0.026 0.000 2.514 100 L HA 0.072 4.415 4.340 0.004 0.000 0.280 100 L C -1.706 175.181 176.870 0.029 0.000 1.223 100 L CA -1.297 53.563 54.840 0.033 0.000 0.864 100 L CB -0.050 42.035 42.059 0.044 0.000 1.118 100 L HN -0.168 nan 8.230 nan 0.000 0.494 101 P HA 0.110 nan 4.420 nan 0.000 0.271 101 P C -2.490 174.824 177.300 0.023 0.000 1.233 101 P CA -0.977 62.138 63.100 0.025 0.000 0.789 101 P CB -0.270 31.447 31.700 0.028 0.000 0.951 102 P HA 0.038 nan 4.420 nan 0.000 0.266 102 P C -1.702 175.607 177.300 0.014 0.000 1.195 102 P CA 0.314 63.422 63.100 0.014 0.000 0.768 102 P CB 0.720 32.427 31.700 0.012 0.000 0.838 103 Q N 0.000 119.804 119.800 0.007 0.000 2.315 103 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 103 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 103 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481