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 2hnv_1_A DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GVKPcGSGGR cAAAGIccSP DGcHEDPAcD P 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.079 176.094 -0.026 0.000 1.182 7 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 7 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 8 R N 0.442 120.925 120.500 -0.027 0.000 2.738 8 R HA 0.526 4.866 4.340 -0.000 0.000 0.268 8 R C -0.066 176.203 176.300 -0.052 0.000 1.062 8 R CA 0.351 56.432 56.100 -0.033 0.000 1.158 8 R CB 0.443 30.727 30.300 -0.027 0.000 1.046 8 R HN 0.834 nan 8.270 nan 0.000 0.493 9 T N 1.768 116.287 114.554 -0.058 0.000 2.898 9 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 9 T C 0.399 175.043 174.700 -0.094 0.000 1.049 9 T CA -0.609 61.437 62.100 -0.091 0.000 1.095 9 T CB 0.548 69.368 68.868 -0.080 0.000 0.976 9 T HN 0.589 nan 8.240 nan 0.000 0.539 10 c N 1.755 120.271 118.600 -0.140 0.000 2.633 10 c HA 0.323 4.893 4.570 -0.000 0.000 0.345 10 c C 1.235 175.278 174.090 -0.078 0.000 1.384 10 c CA -1.036 55.226 56.329 -0.112 0.000 2.418 10 c CB -0.665 41.754 42.510 -0.152 0.000 2.425 10 c HN 0.731 nan 8.230 nan 0.000 0.705 11 L N 2.432 123.627 121.223 -0.046 0.000 2.573 11 L HA 0.093 4.432 4.340 -0.000 0.000 0.290 11 L C -1.938 174.920 176.870 -0.020 0.000 1.247 11 L CA -0.575 54.251 54.840 -0.023 0.000 0.876 11 L CB -0.168 41.888 42.059 -0.004 0.000 1.123 11 L HN 0.438 nan 8.230 nan 0.000 0.505 12 P HA 0.232 nan 4.420 nan 0.000 0.274 12 P C -1.073 176.230 177.300 0.005 0.000 1.237 12 P CA -0.519 62.581 63.100 -0.000 0.000 0.793 12 P CB 0.912 32.611 31.700 -0.001 0.000 0.977 13 c N -1.778 116.830 118.600 0.014 0.000 3.259 13 c HA 0.915 5.484 4.570 -0.000 0.000 0.344 13 c C 0.406 174.482 174.090 -0.023 0.000 1.401 13 c CA 0.107 56.434 56.329 -0.003 0.000 1.219 13 c CB 0.745 43.267 42.510 0.019 0.000 1.521 13 c HN 1.017 nan 8.230 nan 0.000 0.455 14 G N 0.736 109.472 108.800 -0.108 0.000 2.750 14 G HA2 0.076 4.036 3.960 -0.000 0.000 0.228 14 G HA3 0.076 4.036 3.960 -0.000 0.000 0.228 14 G C -2.944 171.872 174.900 -0.140 0.000 1.367 14 G CA -0.399 44.568 45.100 -0.223 0.000 0.871 14 G HN 0.947 nan 8.290 nan 0.000 0.560 15 P HA 0.335 nan 4.420 nan 0.000 0.256 15 P C 0.915 178.208 177.300 -0.012 0.000 1.173 15 P CA 2.057 65.126 63.100 -0.052 0.000 0.768 15 P CB 0.103 31.806 31.700 0.006 0.000 0.758 16 G N 3.832 112.622 108.800 -0.017 0.000 2.356 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.296 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.296 16 G C 1.017 175.918 174.900 0.002 0.000 1.022 16 G CA 0.579 45.676 45.100 -0.004 0.000 0.961 16 G HN 1.008 nan 8.290 nan 0.000 0.510 17 G N -0.828 107.969 108.800 -0.005 0.000 2.200 17 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.267 17 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.267 17 G C 1.252 176.165 174.900 0.022 0.000 0.993 17 G CA 1.590 46.692 45.100 0.003 0.000 0.701 17 G HN 0.916 nan 8.290 nan 0.000 0.524 18 K N 0.097 120.518 120.400 0.034 0.000 2.283 18 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 18 K C 1.875 178.524 176.600 0.082 0.000 1.048 18 K CA 0.626 56.946 56.287 0.055 0.000 0.948 18 K CB 0.027 32.566 32.500 0.065 0.000 0.742 18 K HN 0.461 nan 8.250 nan 0.000 0.458 19 G N 0.550 109.408 108.800 0.095 0.000 2.502 19 G HA2 0.393 4.353 3.960 -0.000 0.000 0.305 19 G HA3 0.393 4.353 3.960 -0.000 0.000 0.305 19 G C -0.496 174.470 174.900 0.110 0.000 1.190 19 G CA -0.600 44.586 45.100 0.143 0.000 0.933 19 G HN -0.034 nan 8.290 nan 0.000 0.503 20 R N -1.260 119.332 120.500 0.153 0.000 2.837 20 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 20 R C -1.094 175.247 176.300 0.068 0.000 0.993 20 R CA -0.548 55.578 56.100 0.044 0.000 0.931 20 R CB 1.477 31.742 30.300 -0.058 0.000 1.206 20 R HN 0.536 nan 8.270 nan 0.000 0.474 21 c N 1.481 120.051 118.600 -0.049 0.000 2.452 21 c HA 0.406 4.976 4.570 -0.000 0.000 0.379 21 c C 1.155 175.147 174.090 -0.165 0.000 1.275 21 c CA -0.324 56.010 56.329 0.008 0.000 2.056 21 c CB -0.672 41.838 42.510 -0.001 0.000 2.506 21 c HN 0.730 nan 8.230 nan 0.000 0.560 22 F N 1.066 121.026 119.950 0.016 0.000 2.706 22 F HA 0.428 4.955 4.527 -0.000 0.000 0.308 22 F C 1.358 177.160 175.800 0.003 0.000 1.095 22 F CA 0.565 58.569 58.000 0.005 0.000 1.244 22 F CB 0.178 39.177 39.000 -0.002 0.000 1.063 22 F HN 0.825 nan 8.300 nan 0.000 0.582 23 G N -1.058 107.829 108.800 0.145 0.000 2.451 23 G HA2 0.278 4.238 3.960 -0.000 0.000 0.292 23 G HA3 0.278 4.238 3.960 -0.000 0.000 0.292 23 G C -2.430 172.505 174.900 0.059 0.000 1.427 23 G CA -0.801 44.349 45.100 0.082 0.000 0.792 23 G HN -0.333 nan 8.290 nan 0.000 0.498 24 P HA -0.099 nan 4.420 nan 0.000 0.217 24 P C 1.292 178.614 177.300 0.036 0.000 1.151 24 P CA 2.368 65.478 63.100 0.018 0.000 0.849 24 P CB 0.199 31.898 31.700 -0.001 0.000 0.787 25 S N -2.766 112.964 115.700 0.050 0.000 2.902 25 S HA 0.358 4.828 4.470 -0.000 0.000 0.250 25 S C 0.062 174.713 174.600 0.085 0.000 1.046 25 S CA -0.501 57.735 58.200 0.060 0.000 1.069 25 S CB -0.597 62.631 63.200 0.047 0.000 0.967 25 S HN -0.036 nan 8.310 nan 0.000 0.530 26 I N 1.546 122.181 120.570 0.108 0.000 2.439 26 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 26 I C -0.823 175.420 176.117 0.211 0.000 1.021 26 I CA -0.785 60.600 61.300 0.143 0.000 1.091 26 I CB 1.783 39.862 38.000 0.133 0.000 1.242 26 I HN 0.301 nan 8.210 nan 0.000 0.439 27 c N 7.201 125.945 118.600 0.241 0.000 2.340 27 c HA 0.797 5.367 4.570 -0.000 0.000 0.323 27 c C -0.155 174.141 174.090 0.343 0.000 1.260 27 c CA -0.223 56.284 56.329 0.296 0.000 1.464 27 c CB -0.468 42.183 42.510 0.234 0.000 2.156 27 c HN 0.953 nan 8.230 nan 0.000 0.476 28 c N 3.606 122.416 118.600 0.350 0.000 2.889 28 c HA 1.028 5.598 4.570 -0.000 0.000 0.307 28 c C 0.369 174.607 174.090 0.246 0.000 1.251 28 c CA -0.287 56.156 56.329 0.189 0.000 1.593 28 c CB 1.389 43.808 42.510 -0.153 0.000 2.104 28 c HN 1.213 nan 8.230 nan 0.000 0.476 29 G N 0.491 109.368 108.800 0.129 0.000 2.733 29 G HA2 0.466 4.426 3.960 -0.000 0.000 0.297 29 G HA3 0.466 4.426 3.960 -0.000 0.000 0.297 29 G C -0.226 174.703 174.900 0.049 0.000 1.422 29 G CA -0.266 44.908 45.100 0.123 0.000 0.942 29 G HN 0.664 nan 8.290 nan 0.000 0.510 30 D N 0.561 120.990 120.400 0.048 0.000 2.123 30 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 30 D C 1.377 177.679 176.300 0.004 0.000 0.992 30 D CA 1.176 55.185 54.000 0.015 0.000 0.833 30 D CB 0.501 41.316 40.800 0.024 0.000 0.954 30 D HN 0.456 nan 8.370 nan 0.000 0.455 31 E N -0.368 119.845 120.200 0.021 0.000 2.463 31 E HA 0.151 4.500 4.350 -0.000 0.000 0.193 31 E C 1.828 178.442 176.600 0.023 0.000 1.041 31 E CA -0.064 56.346 56.400 0.017 0.000 0.879 31 E CB 0.782 30.497 29.700 0.025 0.000 0.997 31 E HN 0.351 nan 8.360 nan 0.000 0.478 32 L N -1.190 120.050 121.223 0.028 0.000 2.577 32 L HA 0.259 4.599 4.340 -0.000 0.000 0.225 32 L C 1.166 177.968 176.870 -0.113 0.000 1.053 32 L CA 0.436 55.302 54.840 0.043 0.000 0.866 32 L CB 0.314 42.490 42.059 0.195 0.000 1.132 32 L HN 0.161 nan 8.230 nan 0.000 0.486 33 G N -0.317 108.405 108.800 -0.130 0.000 2.587 33 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 33 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 33 G C -0.775 173.943 174.900 -0.303 0.000 1.327 33 G CA -0.478 44.485 45.100 -0.230 0.000 0.898 33 G HN 0.109 nan 8.290 nan 0.000 0.551 34 c N -0.554 117.822 118.600 -0.374 0.000 2.417 34 c HA 0.739 5.309 4.570 -0.000 0.000 0.324 34 c C -0.334 173.504 174.090 -0.421 0.000 1.240 34 c CA -0.457 55.690 56.329 -0.303 0.000 1.632 34 c CB 0.453 42.834 42.510 -0.216 0.000 2.241 34 c HN 0.508 nan 8.230 nan 0.000 0.499 35 F N 2.344 122.288 119.950 -0.009 0.000 2.361 35 F HA 0.464 4.991 4.527 -0.000 0.000 0.364 35 F C 0.138 175.942 175.800 0.006 0.000 1.117 35 F CA -0.532 57.470 58.000 0.002 0.000 1.071 35 F CB 1.059 40.068 39.000 0.014 0.000 1.188 35 F HN 0.207 nan 8.300 nan 0.000 0.464 36 V N 3.135 123.123 119.914 0.123 0.000 2.293 36 V HA 0.539 4.659 4.120 -0.000 0.000 0.275 36 V C 0.666 176.808 176.094 0.081 0.000 1.021 36 V CA -0.286 62.063 62.300 0.082 0.000 0.815 36 V CB 0.645 32.484 31.823 0.028 0.000 1.025 36 V HN 1.041 nan 8.190 nan 0.000 0.448 37 G N 3.828 112.678 108.800 0.084 0.000 2.179 37 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 37 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 37 G C 0.450 175.392 174.900 0.069 0.000 0.977 37 G CA 0.459 45.597 45.100 0.064 0.000 0.641 37 G HN 1.014 nan 8.290 nan 0.000 0.533 38 T N -2.466 112.150 114.554 0.103 0.000 2.754 38 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 38 T C 1.847 176.570 174.700 0.038 0.000 0.997 38 T CA 0.584 62.741 62.100 0.094 0.000 0.982 38 T CB 1.398 70.377 68.868 0.185 0.000 1.027 38 T HN 1.378 nan 8.240 nan 0.000 0.529 39 A N 0.238 123.060 122.820 0.003 0.000 1.933 39 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 39 A C 2.159 179.694 177.584 -0.081 0.000 1.175 39 A CA 1.731 53.749 52.037 -0.031 0.000 0.628 39 A CB -1.193 17.785 19.000 -0.038 0.000 0.814 39 A HN 0.929 nan 8.150 nan 0.000 0.444 40 E N -0.077 120.017 120.200 -0.178 0.000 2.209 40 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 40 E C 1.765 178.274 176.600 -0.151 0.000 0.993 40 E CA 1.273 57.479 56.400 -0.323 0.000 0.819 40 E CB -0.295 28.842 29.700 -0.939 0.000 0.745 40 E HN 0.615 nan 8.360 nan 0.000 0.477 41 A N -0.199 122.601 122.820 -0.033 0.000 2.308 41 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 41 A C 1.691 179.291 177.584 0.027 0.000 1.216 41 A CA -0.187 51.871 52.037 0.035 0.000 0.864 41 A CB -0.192 18.867 19.000 0.099 0.000 0.902 41 A HN 0.144 nan 8.150 nan 0.000 0.499 42 L N -0.638 120.589 121.223 0.006 0.000 2.043 42 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 42 L C 2.690 179.575 176.870 0.025 0.000 1.075 42 L CA 1.966 56.816 54.840 0.016 0.000 0.752 42 L CB -0.367 41.695 42.059 0.006 0.000 0.891 42 L HN 0.522 nan 8.230 nan 0.000 0.432 43 R N -0.492 120.017 120.500 0.015 0.000 2.152 43 R HA -0.171 4.168 4.340 -0.000 0.000 0.232 43 R C 2.311 178.633 176.300 0.037 0.000 1.117 43 R CA 1.489 57.605 56.100 0.025 0.000 0.981 43 R CB -0.403 29.903 30.300 0.010 0.000 0.870 43 R HN 0.406 nan 8.270 nan 0.000 0.451 44 c N 1.384 120.004 118.600 0.034 0.000 2.410 44 c HA -0.114 4.456 4.570 -0.000 0.000 0.281 44 c C 2.445 176.554 174.090 0.032 0.000 1.318 44 c CA 1.114 57.464 56.329 0.036 0.000 1.776 44 c CB -1.003 41.537 42.510 0.050 0.000 1.942 44 c HN 0.655 nan 8.230 nan 0.000 0.508 45 Q N 0.530 120.353 119.800 0.038 0.000 2.488 45 Q HA -0.078 4.262 4.340 -0.000 0.000 0.211 45 Q C 1.354 177.378 176.000 0.040 0.000 0.967 45 Q CA 0.985 56.801 55.803 0.021 0.000 0.926 45 Q CB -0.299 28.458 28.738 0.032 0.000 0.992 45 Q HN 0.577 nan 8.270 nan 0.000 0.506 46 E N 1.308 121.573 120.200 0.109 0.000 2.216 46 E HA -0.110 4.239 4.350 -0.000 0.000 0.192 46 E C 1.640 178.337 176.600 0.161 0.000 0.988 46 E CA 0.395 56.936 56.400 0.235 0.000 0.834 46 E CB 0.062 29.863 29.700 0.169 0.000 0.772 46 E HN 0.397 nan 8.360 nan 0.000 0.479 47 E N 1.442 121.674 120.200 0.054 0.000 2.097 47 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 47 E C 1.593 178.183 176.600 -0.017 0.000 1.000 47 E CA 0.778 57.189 56.400 0.018 0.000 0.804 47 E CB -0.503 29.190 29.700 -0.011 0.000 0.740 47 E HN 0.433 nan 8.360 nan 0.000 0.454 48 N N -0.712 117.926 118.700 -0.103 0.000 2.184 48 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 48 N C 1.486 176.849 175.510 -0.245 0.000 1.011 48 N CA 1.115 54.031 53.050 -0.223 0.000 0.867 48 N CB -0.262 37.996 38.487 -0.382 0.000 0.993 48 N HN 0.296 nan 8.380 nan 0.000 0.433 49 Y N 0.694 120.992 120.300 -0.003 0.000 2.523 49 Y HA 0.178 4.728 4.550 -0.000 0.000 0.279 49 Y C 0.523 176.420 175.900 -0.006 0.000 1.139 49 Y CA -0.164 57.933 58.100 -0.004 0.000 1.296 49 Y CB 0.288 38.745 38.460 -0.004 0.000 1.045 49 Y HN -0.048 nan 8.280 nan 0.000 0.538 50 L N 3.914 125.206 121.223 0.115 0.000 2.313 50 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 50 L C -1.269 175.621 176.870 0.034 0.000 1.092 50 L CA -1.446 53.434 54.840 0.066 0.000 0.831 50 L CB 0.777 42.862 42.059 0.043 0.000 1.159 50 L HN -0.008 nan 8.230 nan 0.000 0.442 51 P HA -0.043 nan 4.420 nan 0.000 0.242 51 P C 0.250 177.554 177.300 0.007 0.000 1.197 51 P CA 0.276 63.386 63.100 0.018 0.000 0.765 51 P CB 0.223 31.936 31.700 0.020 0.000 0.936 52 S N 0.718 116.421 115.700 0.005 0.000 2.549 52 S HA 0.624 5.094 4.470 -0.000 0.000 0.297 52 S C -2.587 172.008 174.600 -0.008 0.000 1.115 52 S CA -1.702 56.497 58.200 -0.002 0.000 1.059 52 S CB 1.377 64.575 63.200 -0.002 0.000 1.046 52 S HN -0.067 nan 8.310 nan 0.000 0.506 53 P HA 0.408 nan 4.420 nan 0.000 0.278 53 P C -0.351 176.934 177.300 -0.025 0.000 1.238 53 P CA -0.428 62.662 63.100 -0.017 0.000 0.794 53 P CB 0.451 32.143 31.700 -0.014 0.000 0.955 54 c N 0.881 119.459 118.600 -0.036 0.000 3.080 54 c HA 0.834 5.404 4.570 -0.000 0.000 0.307 54 c C -1.122 172.925 174.090 -0.070 0.000 1.311 54 c CA -0.525 55.772 56.329 -0.054 0.000 1.533 54 c CB 1.569 44.042 42.510 -0.062 0.000 1.970 54 c HN 0.753 nan 8.230 nan 0.000 0.467 55 Q N 1.630 121.371 119.800 -0.099 0.000 2.378 55 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 55 Q C -1.111 174.769 176.000 -0.200 0.000 0.978 55 Q CA 0.037 55.766 55.803 -0.124 0.000 0.918 55 Q CB 2.342 31.041 28.738 -0.065 0.000 1.415 55 Q HN 0.980 nan 8.270 nan 0.000 0.409 56 S N 0.668 116.137 115.700 -0.384 0.000 2.745 56 S HA 0.955 5.425 4.470 -0.000 0.000 0.292 56 S C -0.183 174.235 174.600 -0.304 0.000 1.127 56 S CA 0.082 57.940 58.200 -0.571 0.000 1.007 56 S CB 1.377 63.777 63.200 -1.333 0.000 1.165 56 S HN 1.086 nan 8.310 nan 0.000 0.544 57 G N -0.721 108.041 108.800 -0.062 0.000 2.846 57 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.660 57 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.660 57 G C 0.110 175.073 174.900 0.105 0.000 1.464 57 G CA -0.228 45.030 45.100 0.265 0.000 0.891 57 G HN 0.814 nan 8.290 nan 0.000 0.552 58 V N 0.159 120.133 119.914 0.100 0.000 3.250 58 V HA 0.307 4.427 4.120 -0.000 0.000 0.240 58 V C 1.117 177.240 176.094 0.048 0.000 1.275 58 V CA 1.853 64.186 62.300 0.055 0.000 1.206 58 V CB 0.502 32.350 31.823 0.042 0.000 0.976 58 V HN 0.854 nan 8.190 nan 0.000 0.467 59 K N 2.161 122.593 120.400 0.054 0.000 2.235 59 K HA 0.414 4.734 4.320 -0.000 0.000 0.266 59 K C -2.853 173.774 176.600 0.045 0.000 0.980 59 K CA -1.912 54.399 56.287 0.040 0.000 0.849 59 K CB 2.044 34.562 32.500 0.029 0.000 1.098 59 K HN 0.089 nan 8.250 nan 0.000 0.445 60 P HA 0.109 nan 4.420 nan 0.000 0.272 60 P C -0.926 176.395 177.300 0.035 0.000 1.230 60 P CA -0.585 62.539 63.100 0.041 0.000 0.788 60 P CB 0.548 32.269 31.700 0.035 0.000 0.949 61 c N -1.561 117.062 118.600 0.039 0.000 3.295 61 c HA 0.859 5.429 4.570 -0.000 0.000 0.341 61 c C 0.970 175.103 174.090 0.072 0.000 1.418 61 c CA 0.037 56.393 56.329 0.045 0.000 1.240 61 c CB 0.731 43.256 42.510 0.025 0.000 1.562 61 c HN 0.928 nan 8.230 nan 0.000 0.457 62 G N 0.999 109.866 108.800 0.112 0.000 2.596 62 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.334 62 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.334 62 G C 0.198 175.153 174.900 0.092 0.000 1.351 62 G CA 0.578 45.767 45.100 0.149 0.000 0.965 62 G HN 2.417 nan 8.290 nan 0.000 0.533 63 S N 0.732 116.492 115.700 0.101 0.000 2.543 63 S HA 0.531 5.001 4.470 -0.000 0.000 0.299 63 S C 1.141 175.779 174.600 0.063 0.000 1.125 63 S CA 0.890 59.127 58.200 0.062 0.000 1.098 63 S CB -0.311 62.915 63.200 0.043 0.000 1.063 63 S HN 2.629 nan 8.310 nan 0.000 0.493 64 G N 3.245 112.077 108.800 0.053 0.000 2.147 64 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 64 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 64 G C 0.430 175.366 174.900 0.059 0.000 1.005 64 G CA -0.043 45.086 45.100 0.049 0.000 0.713 64 G HN 1.139 nan 8.290 nan 0.000 0.515 65 G N -1.195 107.643 108.800 0.063 0.000 2.601 65 G HA2 0.810 4.770 3.960 -0.000 0.000 0.317 65 G HA3 0.810 4.770 3.960 -0.000 0.000 0.317 65 G C -0.345 174.591 174.900 0.059 0.000 1.246 65 G CA -1.031 44.101 45.100 0.053 0.000 1.012 65 G HN 0.501 nan 8.290 nan 0.000 0.494 66 R N -1.352 119.187 120.500 0.064 0.000 2.626 66 R HA 0.304 4.644 4.340 -0.000 0.000 0.274 66 R C -1.266 175.044 176.300 0.017 0.000 1.031 66 R CA -0.686 55.473 56.100 0.099 0.000 0.898 66 R CB 1.885 32.322 30.300 0.229 0.000 1.222 66 R HN 0.538 nan 8.270 nan 0.000 0.455 67 c N 2.242 120.846 118.600 0.006 0.000 2.592 67 c HA 0.104 4.673 4.570 -0.000 0.000 0.408 67 c C 1.632 175.664 174.090 -0.097 0.000 1.436 67 c CA 0.351 56.643 56.329 -0.062 0.000 1.595 67 c CB -0.656 41.843 42.510 -0.017 0.000 2.487 67 c HN 0.947 nan 8.230 nan 0.000 0.610 68 A N 2.598 125.214 122.820 -0.339 0.000 2.192 68 A HA 0.703 5.023 4.320 -0.000 0.000 0.208 68 A C 0.818 178.232 177.584 -0.283 0.000 1.220 68 A CA 0.879 52.543 52.037 -0.622 0.000 0.900 68 A CB 0.115 18.251 19.000 -1.440 0.000 0.937 68 A HN 1.206 nan 8.150 nan 0.000 0.487 69 A N -1.738 120.957 122.820 -0.208 0.000 2.564 69 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 69 A C -0.066 177.459 177.584 -0.099 0.000 1.102 69 A CA -0.176 51.785 52.037 -0.126 0.000 0.660 69 A CB -0.394 18.518 19.000 -0.147 0.000 1.283 69 A HN 1.597 nan 8.150 nan 0.000 0.430 70 A N -0.038 122.740 122.820 -0.070 0.000 2.558 70 A HA 0.450 4.770 4.320 -0.000 0.000 0.262 70 A C 1.690 179.236 177.584 -0.063 0.000 1.049 70 A CA 1.484 53.489 52.037 -0.054 0.000 0.804 70 A CB -1.365 17.609 19.000 -0.045 0.000 0.957 70 A HN 2.826 nan 8.150 nan 0.000 0.520 71 G N 1.871 110.640 108.800 -0.053 0.000 2.296 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.282 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.282 71 G C -0.012 174.846 174.900 -0.071 0.000 1.014 71 G CA 0.825 45.896 45.100 -0.048 0.000 0.812 71 G HN 1.002 nan 8.290 nan 0.000 0.508 72 I N -0.715 119.786 120.570 -0.114 0.000 2.533 72 I HA 0.416 4.585 4.170 -0.000 0.000 0.290 72 I C 0.047 176.017 176.117 -0.245 0.000 1.056 72 I CA -0.996 60.199 61.300 -0.174 0.000 1.057 72 I CB 2.132 40.016 38.000 -0.194 0.000 1.240 72 I HN 0.162 nan 8.210 nan 0.000 0.423 73 c N 6.510 124.902 118.600 -0.347 0.000 2.351 73 c HA 0.785 5.355 4.570 -0.000 0.000 0.326 73 c C -0.180 173.614 174.090 -0.494 0.000 1.272 73 c CA -0.207 55.879 56.329 -0.406 0.000 1.650 73 c CB -0.310 41.953 42.510 -0.411 0.000 2.257 73 c HN 0.917 nan 8.230 nan 0.000 0.505 74 c N 4.301 122.694 118.600 -0.345 0.000 2.626 74 c HA 0.866 5.436 4.570 -0.000 0.000 0.310 74 c C 0.223 174.282 174.090 -0.052 0.000 1.191 74 c CA -0.455 55.728 56.329 -0.244 0.000 1.517 74 c CB 1.311 43.631 42.510 -0.317 0.000 2.102 74 c HN 1.028 nan 8.230 nan 0.000 0.479 75 S N 1.335 117.037 115.700 0.003 0.000 2.726 75 S HA 0.608 5.077 4.470 -0.000 0.000 0.308 75 S C -2.484 172.167 174.600 0.085 0.000 1.115 75 S CA -1.124 57.116 58.200 0.066 0.000 0.965 75 S CB 1.190 64.424 63.200 0.057 0.000 1.145 75 S HN 0.444 nan 8.310 nan 0.000 0.532 76 P HA -0.048 nan 4.420 nan 0.000 0.226 76 P C 0.347 177.680 177.300 0.056 0.000 1.146 76 P CA 1.267 64.411 63.100 0.074 0.000 0.773 76 P CB -0.116 31.612 31.700 0.047 0.000 0.772 77 D N -2.733 117.695 120.400 0.046 0.000 2.540 77 D HA 0.246 4.886 4.640 -0.000 0.000 0.229 77 D C 0.602 176.923 176.300 0.034 0.000 1.250 77 D CA -0.185 53.837 54.000 0.037 0.000 0.817 77 D CB 0.763 41.580 40.800 0.029 0.000 1.060 77 D HN 0.063 nan 8.370 nan 0.000 0.508 78 G N -0.584 108.234 108.800 0.030 0.000 2.466 78 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 78 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 78 G C -1.808 173.078 174.900 -0.024 0.000 1.460 78 G CA -0.573 44.540 45.100 0.021 0.000 0.791 78 G HN 0.205 nan 8.290 nan 0.000 0.505 79 c N 0.172 118.744 118.600 -0.045 0.000 2.783 79 c HA 0.960 5.530 4.570 -0.000 0.000 0.312 79 c C -0.599 173.441 174.090 -0.084 0.000 1.182 79 c CA -0.821 55.413 56.329 -0.159 0.000 1.432 79 c CB 1.058 43.467 42.510 -0.170 0.000 1.933 79 c HN 1.211 nan 8.230 nan 0.000 0.473 80 H N -1.296 117.738 119.070 -0.060 0.000 2.980 80 H HA 0.725 5.281 4.556 -0.000 0.000 0.367 80 H C -1.083 174.212 175.328 -0.055 0.000 1.206 80 H CA -0.705 55.313 56.048 -0.049 0.000 1.126 80 H CB 0.501 30.243 29.762 -0.034 0.000 1.838 80 H HN 0.390 nan 8.280 nan 0.000 0.552 81 E N 0.667 120.938 120.200 0.119 0.000 2.376 81 E HA 0.170 4.519 4.350 -0.000 0.000 0.266 81 E C -0.869 175.814 176.600 0.139 0.000 1.009 81 E CA 0.315 56.749 56.400 0.058 0.000 0.902 81 E CB 0.399 30.117 29.700 0.030 0.000 0.972 81 E HN 0.543 nan 8.360 nan 0.000 0.439 82 D N 5.239 125.677 120.400 0.065 0.000 2.602 82 D HA 0.146 4.785 4.640 -0.000 0.000 0.245 82 D C -2.048 174.268 176.300 0.026 0.000 1.325 82 D CA -1.907 52.143 54.000 0.084 0.000 0.952 82 D CB 1.649 42.505 40.800 0.093 0.000 1.317 82 D HN 0.199 nan 8.370 nan 0.000 0.577 83 P HA -0.180 nan 4.420 nan 0.000 0.216 83 P C 1.209 178.512 177.300 0.006 0.000 1.150 83 P CA 0.967 64.073 63.100 0.009 0.000 0.843 83 P CB 0.293 31.998 31.700 0.008 0.000 0.787 84 A N -0.329 122.500 122.820 0.014 0.000 2.032 84 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 84 A C 2.137 179.723 177.584 0.003 0.000 1.165 84 A CA 1.729 53.773 52.037 0.011 0.000 0.645 84 A CB -1.707 17.305 19.000 0.020 0.000 0.807 84 A HN 0.321 nan 8.150 nan 0.000 0.453 85 c N 1.050 119.647 118.600 -0.005 0.000 2.480 85 c HA 0.196 4.766 4.570 -0.000 0.000 0.317 85 c C 0.072 174.148 174.090 -0.023 0.000 1.300 85 c CA -1.186 55.130 56.329 -0.021 0.000 1.706 85 c CB -1.805 40.676 42.510 -0.049 0.000 1.840 85 c HN 0.406 nan 8.230 nan 0.000 0.596 86 D N 1.992 122.384 120.400 -0.014 0.000 2.304 86 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 86 D C -1.574 174.720 176.300 -0.010 0.000 1.089 86 D CA -0.466 53.525 54.000 -0.014 0.000 0.910 86 D CB 0.630 41.425 40.800 -0.010 0.000 1.199 86 D HN 0.158 nan 8.370 nan 0.000 0.426 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 87 P CB 0.000 31.695 31.700 -0.008 0.000 0.000