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 3jvo_1_E DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.666 177.584 0.137 0.000 1.274 2 A CA 0.000 52.113 52.037 0.127 0.000 0.836 2 A CB 0.000 19.076 19.000 0.127 0.000 0.831 3 I N 1.468 122.169 120.570 0.217 0.000 2.440 3 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 3 I C -0.196 175.950 176.117 0.049 0.000 0.995 3 I CA -0.357 61.040 61.300 0.162 0.000 1.306 3 I CB 1.317 39.485 38.000 0.279 0.000 1.407 3 I HN 0.652 nan 8.210 nan 0.000 0.501 4 D N 5.149 125.511 120.400 -0.065 0.000 2.325 4 D HA 0.025 4.665 4.640 -0.000 0.000 0.251 4 D C 0.898 176.989 176.300 -0.347 0.000 1.196 4 D CA 0.037 53.952 54.000 -0.141 0.000 0.866 4 D CB 1.670 42.422 40.800 -0.080 0.000 1.101 4 D HN 0.354 nan 8.370 nan 0.000 0.476 5 V N 5.409 124.995 119.914 -0.547 0.000 2.370 5 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 5 V C 2.038 177.971 176.094 -0.268 0.000 1.068 5 V CA 1.755 63.618 62.300 -0.728 0.000 1.061 5 V CB -0.284 31.253 31.823 -0.477 0.000 0.656 5 V HN 0.649 nan 8.190 nan 0.000 0.455 6 L N -0.385 120.752 121.223 -0.143 0.000 2.376 6 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 6 L C 2.047 178.873 176.870 -0.072 0.000 1.133 6 L CA 1.055 55.871 54.840 -0.040 0.000 0.816 6 L CB -0.624 41.417 42.059 -0.029 0.000 0.933 6 L HN 0.333 nan 8.230 nan 0.000 0.449 7 D N -0.466 119.867 120.400 -0.113 0.000 2.269 7 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 7 D C 2.163 178.395 176.300 -0.113 0.000 0.963 7 D CA 0.832 54.774 54.000 -0.097 0.000 0.864 7 D CB 0.353 41.102 40.800 -0.084 0.000 0.936 7 D HN 0.151 nan 8.370 nan 0.000 0.505 8 V N 0.240 120.059 119.914 -0.160 0.000 2.436 8 V HA 0.099 4.219 4.120 -0.000 0.000 0.240 8 V C 1.087 177.087 176.094 -0.157 0.000 1.040 8 V CA 0.664 62.873 62.300 -0.152 0.000 1.052 8 V CB 0.523 32.237 31.823 -0.182 0.000 0.707 8 V HN 0.008 nan 8.190 nan 0.000 0.469 9 I N 0.808 121.272 120.570 -0.177 0.000 2.478 9 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 9 I C 0.174 176.165 176.117 -0.211 0.000 1.042 9 I CA -0.345 60.763 61.300 -0.320 0.000 1.067 9 I CB 2.085 39.659 38.000 -0.710 0.000 1.233 9 I HN 0.196 nan 8.210 nan 0.000 0.431 10 S N 5.019 120.613 115.700 -0.177 0.000 2.576 10 S HA 0.105 4.575 4.470 -0.000 0.000 0.272 10 S C 0.967 175.584 174.600 0.028 0.000 1.352 10 S CA -0.521 57.642 58.200 -0.062 0.000 1.021 10 S CB 1.112 64.270 63.200 -0.069 0.000 0.887 10 S HN 0.624 nan 8.310 nan 0.000 0.542 11 L N 2.002 123.279 121.223 0.090 0.000 2.042 11 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 11 L C 2.815 179.738 176.870 0.089 0.000 1.076 11 L CA 2.384 57.305 54.840 0.135 0.000 0.749 11 L CB -1.239 40.858 42.059 0.065 0.000 0.893 11 L HN 1.012 nan 8.230 nan 0.000 0.432 12 S N -1.029 114.689 115.700 0.029 0.000 2.374 12 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 12 S C 2.034 176.619 174.600 -0.025 0.000 1.037 12 S CA 1.596 59.801 58.200 0.009 0.000 1.024 12 S CB -0.404 62.790 63.200 -0.010 0.000 0.861 12 S HN 0.349 nan 8.310 nan 0.000 0.456 13 L N 0.511 121.674 121.223 -0.101 0.000 2.083 13 L HA 0.149 4.489 4.340 -0.000 0.000 0.209 13 L C 2.106 178.837 176.870 -0.233 0.000 1.083 13 L CA 1.518 56.243 54.840 -0.191 0.000 0.752 13 L CB -1.491 40.388 42.059 -0.301 0.000 0.899 13 L HN 0.342 nan 8.230 nan 0.000 0.433 14 F N 0.173 119.987 119.950 -0.227 0.000 2.134 14 F HA -0.221 4.306 4.527 0.000 0.000 0.299 14 F C 2.401 178.119 175.800 -0.136 0.000 1.097 14 F CA 1.396 59.144 58.000 -0.420 0.000 1.264 14 F CB -0.503 38.062 39.000 -0.725 0.000 1.001 14 F HN 0.062 nan 8.300 nan 0.000 0.479 15 K N -0.163 120.322 120.400 0.141 0.000 2.097 15 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 15 K C 1.989 178.659 176.600 0.117 0.000 1.050 15 K CA 1.358 57.746 56.287 0.169 0.000 0.938 15 K CB -0.352 32.258 32.500 0.184 0.000 0.718 15 K HN 0.406 nan 8.250 nan 0.000 0.442 16 Q N 0.628 120.462 119.800 0.056 0.000 2.124 16 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 16 Q C 2.190 178.213 176.000 0.039 0.000 0.977 16 Q CA 1.373 57.194 55.803 0.029 0.000 0.850 16 Q CB -0.093 28.639 28.738 -0.009 0.000 0.901 16 Q HN 0.223 nan 8.270 nan 0.000 0.429 17 Q N 1.470 121.301 119.800 0.053 0.000 2.112 17 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 17 Q C 1.624 177.687 176.000 0.105 0.000 0.987 17 Q CA 1.686 57.543 55.803 0.091 0.000 0.858 17 Q CB -0.133 28.706 28.738 0.170 0.000 0.905 17 Q HN 0.641 nan 8.270 nan 0.000 0.420 18 I N -2.862 117.772 120.570 0.107 0.000 3.861 18 I HA 0.274 4.444 4.170 -0.000 0.000 0.329 18 I C -0.631 175.498 176.117 0.021 0.000 1.321 18 I CA -0.070 61.221 61.300 -0.015 0.000 1.126 18 I CB -0.339 37.448 38.000 -0.355 0.000 1.018 18 I HN 0.052 nan 8.210 nan 0.000 0.407 19 E N 1.211 121.448 120.200 0.060 0.000 2.269 19 E HA -0.273 4.077 4.350 -0.000 0.000 0.223 19 E C -0.507 176.159 176.600 0.109 0.000 1.244 19 E CA 0.284 56.724 56.400 0.067 0.000 0.713 19 E CB -1.432 28.301 29.700 0.055 0.000 1.178 19 E HN 0.594 nan 8.360 nan 0.000 0.370 20 F N 0.711 120.624 119.950 -0.061 0.000 2.361 20 F HA 0.205 4.732 4.527 -0.000 0.000 0.364 20 F C 1.173 176.969 175.800 -0.008 0.000 1.117 20 F CA -0.722 57.248 58.000 -0.050 0.000 1.071 20 F CB 0.824 39.731 39.000 -0.154 0.000 1.188 20 F HN -0.112 nan 8.300 nan 0.000 0.464 21 E N 2.501 122.440 120.200 -0.435 0.000 2.340 21 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 21 E C 0.197 176.590 176.600 -0.344 0.000 0.996 21 E CA 0.332 56.562 56.400 -0.284 0.000 0.869 21 E CB 0.198 29.778 29.700 -0.200 0.000 0.835 21 E HN 0.605 nan 8.360 nan 0.000 0.493 22 E N 0.929 120.703 120.200 -0.711 0.000 2.392 22 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 22 E C 0.352 176.918 176.600 -0.057 0.000 1.108 22 E CA 0.242 56.401 56.400 -0.402 0.000 0.916 22 E CB 0.584 29.993 29.700 -0.484 0.000 0.989 22 E HN -0.103 nan 8.360 nan 0.000 0.432 23 D N 0.495 120.913 120.400 0.030 0.000 2.431 23 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 23 D C -0.386 175.984 176.300 0.117 0.000 1.130 23 D CA 0.169 54.222 54.000 0.089 0.000 0.834 23 D CB 0.454 41.279 40.800 0.040 0.000 0.985 23 D HN 0.410 nan 8.370 nan 0.000 0.504 24 D N -0.308 120.182 120.400 0.150 0.000 2.388 24 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 24 D C 0.878 177.270 176.300 0.154 0.000 1.133 24 D CA -0.181 53.895 54.000 0.127 0.000 0.831 24 D CB 0.220 41.079 40.800 0.098 0.000 0.962 24 D HN -0.096 nan 8.370 nan 0.000 0.502 25 R N 0.425 121.053 120.500 0.212 0.000 2.642 25 R HA 0.150 4.490 4.340 -0.000 0.000 0.435 25 R C 0.061 176.406 176.300 0.075 0.000 1.046 25 R CA -0.277 55.906 56.100 0.138 0.000 1.103 25 R CB 0.380 30.772 30.300 0.153 0.000 1.425 25 R HN 0.008 nan 8.270 nan 0.000 0.586 26 D N 1.096 121.542 120.400 0.076 0.000 2.144 26 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 26 D C 1.545 177.839 176.300 -0.011 0.000 0.984 26 D CA 1.133 55.160 54.000 0.045 0.000 0.834 26 D CB 0.442 41.268 40.800 0.044 0.000 0.955 26 D HN 0.331 nan 8.370 nan 0.000 0.465 27 E N -0.197 119.987 120.200 -0.027 0.000 2.047 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 27 E C 2.092 178.618 176.600 -0.124 0.000 0.987 27 E CA 0.359 56.722 56.400 -0.061 0.000 0.799 27 E CB -0.025 29.646 29.700 -0.049 0.000 0.752 27 E HN 0.081 nan 8.360 nan 0.000 0.449 28 L N 1.108 122.234 121.223 -0.163 0.000 1.994 28 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 28 L C 2.160 178.755 176.870 -0.458 0.000 1.071 28 L CA 1.532 56.163 54.840 -0.347 0.000 0.745 28 L CB -0.376 41.492 42.059 -0.318 0.000 0.892 28 L HN 0.160 nan 8.230 nan 0.000 0.431 29 I N -0.975 119.482 120.570 -0.188 0.000 2.208 29 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 29 I C 2.200 178.313 176.117 -0.006 0.000 1.097 29 I CA 1.796 63.117 61.300 0.033 0.000 1.363 29 I CB -0.650 37.416 38.000 0.110 0.000 1.051 29 I HN 0.319 nan 8.210 nan 0.000 0.413 30 T N 1.113 115.609 114.554 -0.097 0.000 2.788 30 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 30 T C 1.830 176.462 174.700 -0.114 0.000 1.044 30 T CA 1.182 63.203 62.100 -0.132 0.000 1.139 30 T CB -0.303 68.510 68.868 -0.092 0.000 0.867 30 T HN 0.160 nan 8.240 nan 0.000 0.454 31 L N 0.413 121.556 121.223 -0.133 0.000 2.046 31 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 31 L C 2.005 178.888 176.870 0.022 0.000 1.077 31 L CA 1.710 56.492 54.840 -0.098 0.000 0.747 31 L CB -1.130 40.824 42.059 -0.175 0.000 0.896 31 L HN 0.230 nan 8.230 nan 0.000 0.432 32 Y N -0.019 120.302 120.300 0.035 0.000 2.181 32 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 32 Y C 2.637 178.629 175.900 0.153 0.000 1.146 32 Y CA 0.863 59.010 58.100 0.080 0.000 1.164 32 Y CB -1.575 36.910 38.460 0.042 0.000 0.982 32 Y HN 0.287 nan 8.280 nan 0.000 0.515 33 A N -0.073 122.838 122.820 0.153 0.000 1.877 33 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 33 A C 2.188 179.751 177.584 -0.034 0.000 1.186 33 A CA 1.879 53.717 52.037 -0.332 0.000 0.620 33 A CB -0.799 17.433 19.000 -1.279 0.000 0.822 33 A HN 0.530 nan 8.150 nan 0.000 0.443 34 Q N -0.696 119.106 119.800 0.003 0.000 2.084 34 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 34 Q C 2.456 178.579 176.000 0.205 0.000 0.978 34 Q CA 1.423 57.290 55.803 0.107 0.000 0.844 34 Q CB -0.408 28.365 28.738 0.058 0.000 0.898 34 Q HN 0.687 nan 8.270 nan 0.000 0.426 35 A N 1.118 124.048 122.820 0.183 0.000 1.883 35 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 35 A C 2.302 180.036 177.584 0.250 0.000 1.186 35 A CA 1.755 53.913 52.037 0.202 0.000 0.624 35 A CB -0.930 18.180 19.000 0.183 0.000 0.822 35 A HN 0.416 nan 8.150 nan 0.000 0.444 36 A N -1.437 121.545 122.820 0.269 0.000 1.902 36 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 36 A C 2.066 179.871 177.584 0.368 0.000 1.181 36 A CA 1.641 53.863 52.037 0.307 0.000 0.623 36 A CB -0.699 18.511 19.000 0.350 0.000 0.818 36 A HN 0.647 nan 8.150 nan 0.000 0.443 37 F N 1.069 121.142 119.950 0.204 0.000 2.102 37 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 37 F C 1.931 177.841 175.800 0.183 0.000 1.105 37 F CA 2.016 60.125 58.000 0.183 0.000 1.239 37 F CB -0.357 38.729 39.000 0.142 0.000 0.991 37 F HN 0.346 nan 8.300 nan 0.000 0.474 38 D N -0.882 119.660 120.400 0.237 0.000 2.116 38 D HA -0.314 4.326 4.640 -0.000 0.000 0.193 38 D C 2.183 178.543 176.300 0.101 0.000 0.998 38 D CA 1.835 55.911 54.000 0.127 0.000 0.836 38 D CB -0.688 40.223 40.800 0.185 0.000 0.951 38 D HN 0.458 nan 8.370 nan 0.000 0.449 39 Y N 0.685 121.035 120.300 0.084 0.000 2.145 39 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 39 Y C 1.334 177.307 175.900 0.122 0.000 1.145 39 Y CA 0.863 59.026 58.100 0.106 0.000 1.148 39 Y CB -0.438 38.084 38.460 0.103 0.000 0.981 39 Y HN 0.048 nan 8.280 nan 0.000 0.507 43 W N 0.700 121.832 121.300 -0.280 0.000 2.379 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.307 43 W C 1.542 177.979 176.519 -0.137 0.000 1.200 43 W CA 2.004 59.190 57.345 -0.264 0.000 1.297 43 W CB -0.079 29.146 29.460 -0.392 0.000 1.140 43 W HN 0.188 nan 8.180 nan 0.000 0.507 44 C N -0.414 119.039 119.300 0.254 0.000 2.450 44 C HA -0.093 4.367 4.460 -0.000 0.000 0.279 44 C C 0.697 175.612 174.990 -0.125 0.000 1.335 44 C CA 0.983 60.099 59.018 0.162 0.000 1.749 44 C CB -1.302 26.636 27.740 0.330 0.000 1.963 44 C HN 0.509 nan 8.230 nan 0.000 0.501 45 D N 0.713 121.025 120.400 -0.147 0.000 2.699 45 D HA -0.179 4.461 4.640 -0.000 0.000 0.239 45 D C -0.352 175.770 176.300 -0.296 0.000 1.136 45 D CA 0.752 54.629 54.000 -0.205 0.000 0.668 45 D CB -0.836 39.834 40.800 -0.216 0.000 1.060 45 D HN 0.592 nan 8.370 nan 0.000 0.429 46 E N 0.428 120.361 120.200 -0.444 0.000 2.121 46 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 46 E C -1.694 174.595 176.600 -0.518 0.000 0.906 46 E CA -1.846 54.126 56.400 -0.713 0.000 0.745 46 E CB 1.105 29.820 29.700 -1.643 0.000 1.155 46 E HN 0.086 nan 8.360 nan 0.000 0.424 47 P HA -0.061 nan 4.420 nan 0.000 0.230 47 P C 0.805 178.024 177.300 -0.135 0.000 1.158 47 P CA 0.539 63.540 63.100 -0.165 0.000 0.769 47 P CB 0.353 31.981 31.700 -0.120 0.000 0.807 48 A N -0.707 121.976 122.820 -0.230 0.000 2.070 48 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 48 A C 0.795 178.411 177.584 0.052 0.000 1.159 48 A CA 0.553 52.517 52.037 -0.122 0.000 0.656 48 A CB -1.143 17.759 19.000 -0.163 0.000 0.800 48 A HN 0.182 nan 8.150 nan 0.000 0.453 49 W N 0.918 122.221 121.300 0.006 0.000 2.422 49 W HA 0.432 5.092 4.660 -0.000 0.000 0.349 49 W C 0.597 177.135 176.519 0.032 0.000 1.062 49 W CA -0.851 56.504 57.345 0.017 0.000 1.497 49 W CB 0.028 29.496 29.460 0.014 0.000 1.407 49 W HN 0.296 nan 8.180 nan 0.000 0.393 50 K N 1.612 122.151 120.400 0.231 0.000 2.335 50 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 50 K C 0.713 177.391 176.600 0.130 0.000 1.058 50 K CA 0.464 56.840 56.287 0.148 0.000 0.988 50 K CB 0.769 33.328 32.500 0.098 0.000 0.880 50 K HN 0.210 nan 8.250 nan 0.000 0.513 51 V N -3.562 116.425 119.914 0.122 0.000 3.074 51 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 51 V C 1.027 177.162 176.094 0.067 0.000 1.117 51 V CA -0.708 61.642 62.300 0.082 0.000 1.014 51 V CB 1.540 33.394 31.823 0.051 0.000 1.057 51 V HN 0.012 nan 8.190 nan 0.000 0.438 52 A N 1.671 124.512 122.820 0.035 0.000 1.958 52 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 52 A C 2.207 179.769 177.584 -0.037 0.000 1.178 52 A CA 3.014 55.048 52.037 -0.004 0.000 0.642 52 A CB -1.100 17.875 19.000 -0.042 0.000 0.816 52 A HN 1.919 nan 8.150 nan 0.000 0.453 53 A N -0.706 122.096 122.820 -0.029 0.000 2.067 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 53 A C 1.569 179.110 177.584 -0.071 0.000 1.158 53 A CA 1.607 53.617 52.037 -0.046 0.000 0.661 53 A CB -0.417 18.569 19.000 -0.023 0.000 0.801 53 A HN 0.463 nan 8.150 nan 0.000 0.452 54 D N 0.007 120.371 120.400 -0.059 0.000 2.312 54 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 54 D C 0.480 176.511 176.300 -0.449 0.000 0.964 54 D CA 0.368 54.312 54.000 -0.094 0.000 0.877 54 D CB -0.089 40.774 40.800 0.105 0.000 0.924 54 D HN 0.285 nan 8.370 nan 0.000 0.515 55 I N 2.978 123.279 120.570 -0.448 0.000 2.452 55 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 55 I C -2.038 173.721 176.117 -0.597 0.000 1.079 55 I CA -2.075 58.783 61.300 -0.736 0.000 1.387 55 I CB -0.167 37.616 38.000 -0.362 0.000 1.404 55 I HN -0.278 nan 8.210 nan 0.000 0.522 56 P HA 0.184 nan 4.420 nan 0.000 0.274 56 P C 0.606 177.715 177.300 -0.319 0.000 1.231 56 P CA -0.311 62.487 63.100 -0.502 0.000 0.790 56 P CB 0.861 32.070 31.700 -0.819 0.000 0.951 57 A N 2.504 125.234 122.820 -0.150 0.000 1.940 57 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 57 A C 2.108 179.671 177.584 -0.035 0.000 1.176 57 A CA 2.213 54.203 52.037 -0.079 0.000 0.631 57 A CB -1.673 17.307 19.000 -0.033 0.000 0.814 57 A HN 0.565 nan 8.150 nan 0.000 0.446 58 A N -0.694 122.150 122.820 0.039 0.000 1.969 58 A HA 0.048 4.367 4.320 -0.000 0.000 0.218 58 A C 2.175 179.803 177.584 0.073 0.000 1.169 58 A CA 1.661 53.764 52.037 0.109 0.000 0.635 58 A CB -0.743 18.413 19.000 0.259 0.000 0.810 58 A HN 0.393 nan 8.150 nan 0.000 0.445 59 V N 0.075 119.977 119.914 -0.020 0.000 2.427 59 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 59 V C 2.363 178.449 176.094 -0.014 0.000 1.051 59 V CA 2.215 64.495 62.300 -0.033 0.000 1.048 59 V CB -0.666 31.034 31.823 -0.204 0.000 0.666 59 V HN 0.542 nan 8.190 nan 0.000 0.456 60 K N 0.517 120.883 120.400 -0.057 0.000 2.063 60 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 60 K C 2.272 178.868 176.600 -0.008 0.000 1.048 60 K CA 1.561 57.828 56.287 -0.033 0.000 0.928 60 K CB -0.683 31.764 32.500 -0.089 0.000 0.713 60 K HN 0.552 nan 8.250 nan 0.000 0.442 61 G N 1.110 109.909 108.800 -0.002 0.000 2.418 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 61 G C 1.631 176.561 174.900 0.051 0.000 1.158 61 G CA 0.953 46.063 45.100 0.017 0.000 0.771 61 G HN 0.362 nan 8.290 nan 0.000 0.545 62 A N 0.084 122.941 122.820 0.062 0.000 1.933 62 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 62 A C 2.599 180.259 177.584 0.125 0.000 1.175 62 A CA 1.806 53.887 52.037 0.073 0.000 0.628 62 A CB -0.587 18.445 19.000 0.052 0.000 0.814 62 A HN 0.260 nan 8.150 nan 0.000 0.444 63 V N 0.063 120.072 119.914 0.158 0.000 2.343 63 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 63 V C 2.554 178.839 176.094 0.319 0.000 1.051 63 V CA 1.890 64.346 62.300 0.260 0.000 1.036 63 V CB -0.733 31.277 31.823 0.313 0.000 0.654 63 V HN 0.574 nan 8.190 nan 0.000 0.451 64 L N -0.825 120.524 121.223 0.211 0.000 2.042 64 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 64 L C 2.400 179.447 176.870 0.295 0.000 1.076 64 L CA 1.553 56.540 54.840 0.245 0.000 0.749 64 L CB -0.495 41.599 42.059 0.058 0.000 0.893 64 L HN 0.307 nan 8.230 nan 0.000 0.432 65 L N -1.235 120.093 121.223 0.176 0.000 2.046 65 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 65 L C 2.446 179.383 176.870 0.112 0.000 1.077 65 L CA 0.858 55.772 54.840 0.123 0.000 0.747 65 L CB -0.474 41.630 42.059 0.074 0.000 0.896 65 L HN 0.052 nan 8.230 nan 0.000 0.432 66 V N -0.556 119.438 119.914 0.134 0.000 2.379 66 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 66 V C 2.207 178.355 176.094 0.090 0.000 1.044 66 V CA 1.670 64.014 62.300 0.074 0.000 1.036 66 V CB -0.601 31.275 31.823 0.088 0.000 0.664 66 V HN 0.390 nan 8.190 nan 0.000 0.453 67 F N 2.118 122.118 119.950 0.084 0.000 2.095 67 F HA -0.192 4.335 4.527 0.000 0.000 0.298 67 F C 2.246 178.052 175.800 0.011 0.000 1.104 67 F CA 1.803 59.850 58.000 0.078 0.000 1.232 67 F CB -0.594 38.543 39.000 0.227 0.000 0.987 67 F HN 0.061 nan 8.300 nan 0.000 0.475 68 A N -0.389 122.350 122.820 -0.136 0.000 1.969 68 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 68 A C 1.153 178.558 177.584 -0.298 0.000 1.169 68 A CA 1.077 52.939 52.037 -0.292 0.000 0.635 68 A CB -1.146 17.864 19.000 0.016 0.000 0.810 68 A HN 0.554 nan 8.150 nan 0.000 0.445 72 E N 0.103 120.018 120.200 -0.475 0.000 2.276 72 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 72 E C -0.356 175.899 176.600 -0.574 0.000 0.983 72 E CA 0.757 56.832 56.400 -0.541 0.000 0.861 72 E CB -0.050 29.265 29.700 -0.643 0.000 0.817 72 E HN 0.549 nan 8.360 nan 0.000 0.485 73 H N -0.011 118.915 119.070 -0.240 0.000 2.786 73 H HA 0.381 4.937 4.556 0.000 0.000 0.284 73 H C 0.607 175.808 175.328 -0.212 0.000 1.104 73 H CA -0.307 55.627 56.048 -0.191 0.000 1.339 73 H CB 1.014 30.685 29.762 -0.151 0.000 1.427 73 H HN -0.144 nan 8.280 nan 0.000 0.497 74 R N 1.104 121.550 120.500 -0.090 0.000 2.362 74 R HA 0.067 4.407 4.340 -0.000 0.000 0.227 74 R C 0.065 176.327 176.300 -0.063 0.000 0.905 74 R CA 0.251 56.282 56.100 -0.115 0.000 1.067 74 R CB 0.599 30.817 30.300 -0.137 0.000 1.078 74 R HN 0.505 nan 8.270 nan 0.000 0.516 75 T N -3.525 111.000 114.554 -0.049 0.000 2.856 75 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 75 T C 0.951 175.624 174.700 -0.045 0.000 1.008 75 T CA -0.679 61.397 62.100 -0.041 0.000 0.997 75 T CB 2.295 71.140 68.868 -0.039 0.000 0.992 75 T HN -0.021 nan 8.240 nan 0.000 0.454 76 A N 1.679 124.476 122.820 -0.038 0.000 2.125 76 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 76 A C 0.926 178.481 177.584 -0.047 0.000 1.156 76 A CA 0.861 52.874 52.037 -0.040 0.000 0.671 76 A CB -0.436 18.548 19.000 -0.027 0.000 0.794 76 A HN 0.850 nan 8.150 nan 0.000 0.459 77 Q N -0.654 119.117 119.800 -0.048 0.000 2.397 77 Q HA 0.550 4.890 4.340 -0.000 0.000 0.275 77 Q C -1.101 174.862 176.000 -0.060 0.000 1.090 77 Q CA -0.492 55.278 55.803 -0.055 0.000 0.809 77 Q CB 2.334 31.046 28.738 -0.043 0.000 1.362 77 Q HN 0.373 nan 8.270 nan 0.000 0.431 78 S N -0.106 115.549 115.700 -0.076 0.000 2.599 78 S HA 0.384 4.854 4.470 -0.000 0.000 0.287 78 S C -0.033 174.525 174.600 -0.070 0.000 1.105 78 S CA -0.818 57.337 58.200 -0.075 0.000 0.899 78 S CB 1.657 64.794 63.200 -0.105 0.000 1.100 78 S HN 0.589 nan 8.310 nan 0.000 0.482 79 E N 0.343 120.511 120.200 -0.055 0.000 2.274 79 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 79 E C 0.734 177.303 176.600 -0.052 0.000 0.996 79 E CA 0.722 57.096 56.400 -0.045 0.000 0.840 79 E CB -0.217 29.465 29.700 -0.030 0.000 0.772 79 E HN 0.643 nan 8.360 nan 0.000 0.491 80 V N -0.837 119.037 119.914 -0.067 0.000 2.459 80 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 80 V C -0.108 175.896 176.094 -0.151 0.000 1.029 80 V CA -1.241 61.012 62.300 -0.079 0.000 0.874 80 V CB 1.583 33.377 31.823 -0.049 0.000 0.985 80 V HN -0.093 nan 8.190 nan 0.000 0.438 81 Q N 2.962 122.648 119.800 -0.189 0.000 2.304 81 Q HA 0.324 4.664 4.340 -0.000 0.000 0.301 81 Q C -0.725 174.963 176.000 -0.521 0.000 1.063 81 Q CA 0.564 56.147 55.803 -0.366 0.000 0.947 81 Q CB 0.650 29.120 28.738 -0.446 0.000 1.201 81 Q HN 0.761 nan 8.270 nan 0.000 0.389 82 L N 3.194 124.090 121.223 -0.545 0.000 2.331 82 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 82 L C -1.066 175.437 176.870 -0.613 0.000 1.022 82 L CA -0.867 53.675 54.840 -0.498 0.000 0.812 82 L CB 0.809 42.629 42.059 -0.398 0.000 1.257 82 L HN 0.589 nan 8.230 nan 0.000 0.435 83 Y N 0.177 120.426 120.300 -0.086 0.000 2.364 83 Y HA 0.264 4.814 4.550 -0.000 0.000 0.340 83 Y C 0.179 176.053 175.900 -0.043 0.000 0.975 83 Y CA -0.917 57.152 58.100 -0.051 0.000 1.089 83 Y CB 1.564 40.002 38.460 -0.036 0.000 1.192 83 Y HN 0.497 nan 8.280 nan 0.000 0.454 84 E N 2.723 122.986 120.200 0.105 0.000 2.417 84 E HA -0.053 4.297 4.350 -0.000 0.000 0.261 84 E C -0.408 176.230 176.600 0.063 0.000 1.000 84 E CA -0.218 56.215 56.400 0.055 0.000 0.919 84 E CB 0.426 30.151 29.700 0.040 0.000 0.955 84 E HN 0.563 nan 8.360 nan 0.000 0.455 85 N N 3.784 122.510 118.700 0.044 0.000 2.408 85 N HA 0.107 4.847 4.740 -0.000 0.000 0.257 85 N C 0.151 175.672 175.510 0.018 0.000 1.064 85 N CA 0.253 53.324 53.050 0.035 0.000 0.952 85 N CB 1.374 39.885 38.487 0.039 0.000 1.093 85 N HN 0.538 nan 8.380 nan 0.000 0.490 86 A N 4.029 126.857 122.820 0.013 0.000 2.067 86 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 86 A C 2.063 179.644 177.584 -0.004 0.000 1.158 86 A CA 1.506 53.543 52.037 0.001 0.000 0.661 86 A CB -0.767 18.230 19.000 -0.006 0.000 0.801 86 A HN 0.790 nan 8.150 nan 0.000 0.452 87 A N 0.229 123.051 122.820 0.004 0.000 1.917 87 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 87 A C 2.506 180.094 177.584 0.007 0.000 1.182 87 A CA 2.276 54.319 52.037 0.009 0.000 0.633 87 A CB -1.049 17.962 19.000 0.017 0.000 0.819 87 A HN 1.079 nan 8.150 nan 0.000 0.448 88 A N 0.328 123.146 122.820 -0.002 0.000 1.883 88 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 88 A C 2.052 179.590 177.584 -0.075 0.000 1.186 88 A CA 1.995 54.021 52.037 -0.019 0.000 0.624 88 A CB -0.616 18.373 19.000 -0.019 0.000 0.822 88 A HN 0.812 nan 8.150 nan 0.000 0.444 89 E N -0.104 120.038 120.200 -0.097 0.000 2.158 89 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 89 E C 1.155 177.743 176.600 -0.019 0.000 0.982 89 E CA -0.118 56.177 56.400 -0.176 0.000 0.823 89 E CB -0.176 29.453 29.700 -0.120 0.000 0.766 89 E HN 0.546 nan 8.360 nan 0.000 0.468 94 I N 1.098 121.889 120.570 0.368 0.000 3.083 94 I HA -0.096 4.074 4.170 -0.000 0.000 0.273 94 I C 0.722 176.728 176.117 -0.185 0.000 1.297 94 I CA 1.864 63.230 61.300 0.109 0.000 1.452 94 I CB -0.472 37.575 38.000 0.078 0.000 1.078 94 I HN 0.324 nan 8.210 nan 0.000 0.484 95 H N -1.680 117.491 119.070 0.169 0.000 2.885 95 H HA 0.334 4.890 4.556 -0.000 0.000 0.254 95 H C 0.441 175.846 175.328 0.128 0.000 1.185 95 H CA -0.393 55.779 56.048 0.208 0.000 1.029 95 H CB 0.297 30.301 29.762 0.403 0.000 1.743 95 H HN -0.011 nan 8.280 nan 0.000 0.632 96 R N 1.708 122.262 120.500 0.089 0.000 2.442 96 R HA 0.033 4.373 4.340 -0.000 0.000 0.291 96 R C 0.201 176.404 176.300 -0.162 0.000 1.069 96 R CA -0.232 55.836 56.100 -0.054 0.000 1.022 96 R CB 0.398 30.576 30.300 -0.203 0.000 0.976 96 R HN 0.242 nan 8.270 nan 0.000 0.443 97 N N 0.000 118.578 118.700 -0.203 0.000 1.763 97 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 97 N CA 0.000 52.919 53.050 -0.219 0.000 0.885 97 N CB 0.000 38.326 38.487 -0.268 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667