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 2byk_1_A DATA FIRST_RESID 29 DATA SEQUENCE MKSSMDTGLI TNEVLFLMTK CTELFVRHLA GAAYTEEFGQ RPGEALKYEH DATA SEQUENCE LSQVVNKNKN LEFLLQIVPQ KI 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 29 M HA 0.000 nan 4.480 nan 0.000 0.000 29 M C 0.000 176.300 176.300 -0.000 0.000 0.000 29 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 29 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 30 K N -0.283 120.117 120.400 0.000 0.000 2.681 30 K HA 0.839 5.159 4.320 0.000 0.000 0.211 30 K C 0.972 177.572 176.600 0.000 0.000 1.075 30 K CA 1.076 57.363 56.287 0.000 0.000 1.141 30 K CB -0.269 32.231 32.500 0.000 0.000 0.896 30 K HN 1.856 nan 8.250 nan 0.000 0.470 31 S N -0.304 115.396 115.700 0.000 0.000 2.744 31 S HA 0.170 4.640 4.470 0.000 0.000 0.265 31 S C 1.476 176.076 174.600 -0.000 0.000 1.065 31 S CA 0.911 59.111 58.200 0.000 0.000 1.191 31 S CB 0.106 63.306 63.200 0.000 0.000 1.150 31 S HN 0.711 nan 8.310 nan 0.000 0.646 32 S N 0.534 116.233 115.700 -0.000 0.000 2.554 32 S HA 0.217 4.687 4.470 0.000 0.000 0.226 32 S C 1.644 176.243 174.600 -0.001 0.000 0.980 32 S CA 0.414 58.614 58.200 -0.000 0.000 0.939 32 S CB -0.695 62.505 63.200 -0.001 0.000 0.832 32 S HN 0.628 nan 8.310 nan 0.000 0.486 33 M N -0.275 119.325 119.600 -0.000 0.000 2.435 33 M HA 0.366 4.846 4.480 0.000 0.000 0.265 33 M C 0.153 176.453 176.300 -0.000 0.000 1.104 33 M CA 0.793 56.093 55.300 -0.000 0.000 1.140 33 M CB -0.401 32.199 32.600 -0.000 0.000 1.372 33 M HN -0.088 nan 8.290 nan 0.000 0.456 34 D N 3.467 123.867 120.400 0.000 0.000 2.663 34 D HA 0.086 4.726 4.640 0.000 0.000 0.243 34 D C 0.078 176.378 176.300 0.000 0.000 1.218 34 D CA 0.444 54.445 54.000 0.001 0.000 0.846 34 D CB -0.047 40.754 40.800 0.001 0.000 1.014 34 D HN 0.496 nan 8.370 nan 0.000 0.476 35 T N -4.229 110.325 114.554 -0.000 0.000 2.925 35 T HA 0.522 4.872 4.350 0.000 0.000 0.285 35 T C 1.087 175.786 174.700 -0.001 0.000 1.021 35 T CA -0.410 61.689 62.100 -0.001 0.000 1.042 35 T CB 2.295 71.162 68.868 -0.001 0.000 1.037 35 T HN 0.084 nan 8.240 nan 0.000 0.481 36 G N 1.274 110.073 108.800 -0.001 0.000 2.225 36 G HA2 -0.193 3.767 3.960 0.000 0.000 0.264 36 G HA3 -0.193 3.767 3.960 0.000 0.000 0.264 36 G C -0.059 174.841 174.900 -0.001 0.000 1.060 36 G CA -0.013 45.086 45.100 -0.002 0.000 0.833 36 G HN 0.905 nan 8.290 nan 0.000 0.498 37 L N -0.681 120.542 121.223 0.001 0.000 2.461 37 L HA 0.377 4.717 4.340 0.000 0.000 0.272 37 L C 0.969 177.842 176.870 0.004 0.000 1.197 37 L CA -0.643 54.198 54.840 0.002 0.000 0.836 37 L CB 0.388 42.449 42.059 0.003 0.000 1.105 37 L HN 0.055 nan 8.230 nan 0.000 0.477 38 I N 1.290 121.863 120.570 0.006 0.000 2.342 38 I HA 0.142 4.312 4.170 0.000 0.000 0.291 38 I C 0.799 176.925 176.117 0.015 0.000 1.010 38 I CA 0.095 61.401 61.300 0.009 0.000 1.308 38 I CB 1.383 39.388 38.000 0.009 0.000 1.400 38 I HN 0.631 nan 8.210 nan 0.000 0.488 39 T N 1.845 116.411 114.554 0.019 0.000 2.816 39 T HA 0.253 4.603 4.350 0.000 0.000 0.282 39 T C 1.131 175.853 174.700 0.037 0.000 0.993 39 T CA -0.634 61.479 62.100 0.023 0.000 0.994 39 T CB 0.752 69.632 68.868 0.021 0.000 1.025 39 T HN 0.498 nan 8.240 nan 0.000 0.529 40 N N 0.465 119.185 118.700 0.034 0.000 2.120 40 N HA -0.140 4.600 4.740 0.000 0.000 0.188 40 N C 1.757 177.317 175.510 0.084 0.000 1.024 40 N CA 1.357 54.436 53.050 0.048 0.000 0.852 40 N CB -0.282 38.219 38.487 0.023 0.000 1.003 40 N HN 0.862 nan 8.380 nan 0.000 0.424 41 E N 0.987 121.226 120.200 0.064 0.000 2.160 41 E HA -0.121 4.229 4.350 0.000 0.000 0.195 41 E C 1.750 178.451 176.600 0.168 0.000 0.991 41 E CA 0.773 57.234 56.400 0.102 0.000 0.810 41 E CB 0.255 29.987 29.700 0.054 0.000 0.742 41 E HN 0.043 nan 8.360 nan 0.000 0.466 42 V N 1.354 121.328 119.914 0.100 0.000 2.488 42 V HA -0.200 3.920 4.120 0.000 0.000 0.246 42 V C 2.400 178.534 176.094 0.068 0.000 1.046 42 V CA 1.144 63.488 62.300 0.073 0.000 1.053 42 V CB -0.371 31.474 31.823 0.036 0.000 0.679 42 V HN 0.400 nan 8.190 nan 0.000 0.458 43 L N -0.762 120.509 121.223 0.079 0.000 2.012 43 L HA -0.228 4.112 4.340 0.000 0.000 0.210 43 L C 2.410 179.328 176.870 0.079 0.000 1.073 43 L CA 2.260 57.139 54.840 0.064 0.000 0.748 43 L CB -0.398 41.704 42.059 0.071 0.000 0.891 43 L HN 0.420 nan 8.230 nan 0.000 0.431 44 F N 0.375 120.327 119.950 0.003 0.000 2.025 44 F HA -0.334 4.193 4.527 0.000 0.000 0.297 44 F C 2.220 178.024 175.800 0.006 0.000 1.132 44 F CA 2.094 60.097 58.000 0.005 0.000 1.191 44 F CB -0.657 38.345 39.000 0.004 0.000 0.963 44 F HN 0.018 nan 8.300 nan 0.000 0.481 45 L N 0.171 121.309 121.223 -0.143 0.000 2.042 45 L HA -0.249 4.091 4.340 0.000 0.000 0.210 45 L C 2.268 179.015 176.870 -0.206 0.000 1.076 45 L CA 1.783 56.480 54.840 -0.239 0.000 0.749 45 L CB -0.848 41.209 42.059 -0.005 0.000 0.893 45 L HN 0.228 nan 8.230 nan 0.000 0.432 46 M N -1.313 118.220 119.600 -0.111 0.000 2.117 46 M HA -0.161 4.319 4.480 0.000 0.000 0.262 46 M C 2.157 178.397 176.300 -0.100 0.000 1.065 46 M CA 1.980 57.229 55.300 -0.086 0.000 1.114 46 M CB -1.641 30.931 32.600 -0.046 0.000 1.361 46 M HN 0.276 nan 8.290 nan 0.000 0.408 47 T N -0.103 114.375 114.554 -0.127 0.000 2.812 47 T HA -0.073 4.277 4.350 0.000 0.000 0.264 47 T C 1.993 176.602 174.700 -0.152 0.000 1.042 47 T CA 0.807 62.842 62.100 -0.108 0.000 1.140 47 T CB 0.062 68.880 68.868 -0.084 0.000 0.870 47 T HN 0.160 nan 8.240 nan 0.000 0.445 48 K N 1.283 121.500 120.400 -0.306 0.000 2.057 48 K HA -0.059 4.261 4.320 0.000 0.000 0.207 48 K C 2.703 179.216 176.600 -0.146 0.000 1.049 48 K CA 1.284 57.392 56.287 -0.297 0.000 0.931 48 K CB -0.887 31.283 32.500 -0.551 0.000 0.714 48 K HN 0.627 nan 8.250 nan 0.000 0.440 49 C N -0.671 118.555 119.300 -0.123 0.000 2.514 49 C HA 0.133 4.593 4.460 0.000 0.000 0.271 49 C C 2.349 177.362 174.990 0.038 0.000 1.399 49 C CA 0.258 59.252 59.018 -0.041 0.000 1.765 49 C CB -0.983 26.723 27.740 -0.056 0.000 1.893 49 C HN 0.242 nan 8.230 nan 0.000 0.531 50 T N 1.312 115.882 114.554 0.026 0.000 2.985 50 T HA -0.052 4.298 4.350 0.000 0.000 0.266 50 T C 1.687 176.476 174.700 0.148 0.000 1.076 50 T CA 1.599 63.763 62.100 0.108 0.000 1.135 50 T CB -0.215 68.688 68.868 0.058 0.000 0.890 50 T HN 0.711 nan 8.240 nan 0.000 0.480 51 E N 1.065 121.305 120.200 0.066 0.000 2.072 51 E HA 0.053 4.403 4.350 0.000 0.000 0.190 51 E C 2.140 178.778 176.600 0.063 0.000 0.982 51 E CA 0.611 57.041 56.400 0.051 0.000 0.803 51 E CB -0.222 29.483 29.700 0.009 0.000 0.755 51 E HN 0.383 nan 8.360 nan 0.000 0.453 52 L N 0.359 121.622 121.223 0.067 0.000 2.046 52 L HA -0.171 4.169 4.340 0.000 0.000 0.208 52 L C 2.488 179.442 176.870 0.140 0.000 1.077 52 L CA 0.995 55.881 54.840 0.076 0.000 0.747 52 L CB -0.378 41.712 42.059 0.052 0.000 0.896 52 L HN 0.139 nan 8.230 nan 0.000 0.432 53 F N 0.294 120.280 119.950 0.060 0.000 2.134 53 F HA -0.177 4.350 4.527 0.000 0.000 0.299 53 F C 2.254 178.137 175.800 0.138 0.000 1.097 53 F CA 1.368 59.443 58.000 0.124 0.000 1.264 53 F CB -0.374 38.691 39.000 0.109 0.000 1.001 53 F HN -0.264 nan 8.300 nan 0.000 0.479 54 V N 0.869 120.755 119.914 -0.048 0.000 2.287 54 V HA -0.317 3.803 4.120 0.000 0.000 0.248 54 V C 2.626 178.628 176.094 -0.153 0.000 1.053 54 V CA 2.363 64.580 62.300 -0.138 0.000 1.027 54 V CB -0.685 31.142 31.823 0.007 0.000 0.646 54 V HN 0.274 nan 8.190 nan 0.000 0.447 55 R N -1.149 119.314 120.500 -0.061 0.000 2.075 55 R HA -0.175 4.165 4.340 0.000 0.000 0.232 55 R C 2.374 178.647 176.300 -0.045 0.000 1.126 55 R CA 1.747 57.823 56.100 -0.041 0.000 0.963 55 R CB -0.423 29.877 30.300 0.000 0.000 0.858 55 R HN 0.705 nan 8.270 nan 0.000 0.435 56 H N 0.658 119.649 119.070 -0.132 0.000 2.293 56 H HA -0.148 4.408 4.556 0.000 0.000 0.300 56 H C 1.836 177.055 175.328 -0.181 0.000 1.082 56 H CA 1.820 57.798 56.048 -0.117 0.000 1.308 56 H CB -0.309 29.413 29.762 -0.066 0.000 1.375 56 H HN 0.080 nan 8.280 nan 0.000 0.495 57 L N 0.580 121.516 121.223 -0.479 0.000 2.012 57 L HA -0.075 4.265 4.340 0.000 0.000 0.210 57 L C 2.519 179.210 176.870 -0.299 0.000 1.073 57 L CA 2.207 56.737 54.840 -0.518 0.000 0.748 57 L CB -1.552 40.093 42.059 -0.690 0.000 0.891 57 L HN 0.442 nan 8.230 nan 0.000 0.431 58 A N -0.522 122.172 122.820 -0.209 0.000 1.851 58 A HA -0.129 4.191 4.320 0.000 0.000 0.216 58 A C 2.367 179.918 177.584 -0.054 0.000 1.195 58 A CA 1.898 53.878 52.037 -0.095 0.000 0.622 58 A CB -1.710 17.248 19.000 -0.071 0.000 0.831 58 A HN 0.540 nan 8.150 nan 0.000 0.444 59 G N -0.850 107.902 108.800 -0.081 0.000 2.422 59 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 59 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 59 G C 1.690 176.573 174.900 -0.028 0.000 1.146 59 G CA 1.530 46.609 45.100 -0.034 0.000 0.769 59 G HN 0.847 nan 8.290 nan 0.000 0.547 60 A N 1.100 123.822 122.820 -0.164 0.000 1.898 60 A HA 0.360 4.680 4.320 0.000 0.000 0.216 60 A C 2.811 180.332 177.584 -0.106 0.000 1.181 60 A CA 1.998 53.927 52.037 -0.179 0.000 0.620 60 A CB -0.727 18.039 19.000 -0.390 0.000 0.819 60 A HN 0.734 nan 8.150 nan 0.000 0.442 61 A N -1.499 121.266 122.820 -0.093 0.000 1.908 61 A HA -0.138 4.182 4.320 0.000 0.000 0.218 61 A C 2.152 179.719 177.584 -0.029 0.000 1.181 61 A CA 1.716 53.719 52.037 -0.057 0.000 0.627 61 A CB -0.767 18.223 19.000 -0.016 0.000 0.818 61 A HN 0.697 nan 8.150 nan 0.000 0.445 62 Y N 0.653 120.929 120.300 -0.039 0.000 2.153 62 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 62 Y C 2.817 178.728 175.900 0.018 0.000 1.127 62 Y CA 2.319 60.461 58.100 0.071 0.000 1.131 62 Y CB -0.527 38.010 38.460 0.128 0.000 0.995 62 Y HN 0.302 nan 8.280 nan 0.000 0.505 63 T N 0.403 115.063 114.554 0.177 0.000 2.652 63 T HA -0.218 4.132 4.350 0.000 0.000 0.267 63 T C 1.732 176.375 174.700 -0.094 0.000 1.039 63 T CA 1.657 63.800 62.100 0.071 0.000 1.153 63 T CB -0.325 68.581 68.868 0.064 0.000 0.863 63 T HN 0.336 nan 8.240 nan 0.000 0.428 64 E N 0.272 120.394 120.200 -0.130 0.000 2.273 64 E HA -0.173 4.177 4.350 0.000 0.000 0.198 64 E C 2.107 178.522 176.600 -0.309 0.000 1.002 64 E CA 1.135 57.428 56.400 -0.178 0.000 0.828 64 E CB 0.024 29.633 29.700 -0.152 0.000 0.747 64 E HN 0.501 nan 8.360 nan 0.000 0.491 65 E N -1.235 118.644 120.200 -0.535 0.000 2.244 65 E HA 0.014 4.364 4.350 0.000 0.000 0.196 65 E C 1.041 177.032 176.600 -1.016 0.000 0.939 65 E CA 0.573 56.416 56.400 -0.928 0.000 0.884 65 E CB -0.063 28.687 29.700 -1.584 0.000 0.850 65 E HN 0.166 nan 8.360 nan 0.000 0.481 66 F N -0.624 119.055 119.950 -0.451 0.000 2.706 66 F HA 0.482 5.009 4.527 0.000 0.000 0.313 66 F C 1.474 177.138 175.800 -0.226 0.000 1.096 66 F CA -0.048 57.714 58.000 -0.397 0.000 1.219 66 F CB 0.750 39.359 39.000 -0.652 0.000 1.051 66 F HN 0.220 nan 8.300 nan 0.000 0.568 67 G N 0.974 109.741 108.800 -0.056 0.000 2.596 67 G HA2 -0.314 3.646 3.960 0.000 0.000 0.304 67 G HA3 -0.314 3.646 3.960 0.000 0.000 0.304 67 G C 0.737 175.691 174.900 0.090 0.000 1.189 67 G CA 0.466 45.571 45.100 0.008 0.000 0.986 67 G HN 0.240 nan 8.290 nan 0.000 0.548 68 Q N 0.892 120.742 119.800 0.083 0.000 2.188 68 Q HA 0.219 4.559 4.340 0.000 0.000 0.212 68 Q C 1.242 177.310 176.000 0.114 0.000 0.846 68 Q CA -0.102 55.767 55.803 0.109 0.000 0.989 68 Q CB 0.604 29.381 28.738 0.065 0.000 1.114 68 Q HN 0.564 nan 8.270 nan 0.000 0.488 69 R N 2.866 123.433 120.500 0.112 0.000 2.389 69 R HA 0.178 4.519 4.340 0.000 0.000 0.295 69 R C -2.234 174.135 176.300 0.114 0.000 1.075 69 R CA -0.974 55.171 56.100 0.075 0.000 1.005 69 R CB 0.620 30.947 30.300 0.044 0.000 0.987 69 R HN -0.041 nan 8.270 nan 0.000 0.452 70 P HA 0.205 nan 4.420 nan 0.000 0.285 70 P C -0.403 176.900 177.300 0.006 0.000 1.285 70 P CA -0.119 63.021 63.100 0.066 0.000 0.854 70 P CB 1.279 32.994 31.700 0.024 0.000 1.180 71 G N -0.132 108.664 108.800 -0.006 0.000 2.225 71 G HA2 -0.179 3.781 3.960 0.000 0.000 0.267 71 G HA3 -0.179 3.781 3.960 0.000 0.000 0.267 71 G C 0.083 174.929 174.900 -0.091 0.000 1.024 71 G CA 0.057 45.131 45.100 -0.043 0.000 0.784 71 G HN 0.588 nan 8.290 nan 0.000 0.507 72 E N -0.539 119.576 120.200 -0.142 0.000 2.280 72 E HA 0.682 5.032 4.350 0.000 0.000 0.264 72 E C 0.399 176.864 176.600 -0.226 0.000 1.064 72 E CA -0.079 56.062 56.400 -0.432 0.000 0.900 72 E CB 1.439 30.267 29.700 -1.454 0.000 1.123 72 E HN 0.759 nan 8.360 nan 0.000 0.418 73 A N 1.983 124.686 122.820 -0.194 0.000 2.253 73 A HA 0.329 4.649 4.320 0.000 0.000 0.316 73 A C -0.564 177.199 177.584 0.298 0.000 1.327 73 A CA -0.602 51.470 52.037 0.059 0.000 0.917 73 A CB -0.034 19.009 19.000 0.072 0.000 1.162 73 A HN 0.372 nan 8.150 nan 0.000 0.535 74 L N 3.876 125.322 121.223 0.372 0.000 2.385 74 L HA 0.292 4.632 4.340 0.000 0.000 0.281 74 L C 0.029 177.093 176.870 0.322 0.000 1.106 74 L CA 0.471 55.662 54.840 0.584 0.000 0.856 74 L CB 0.077 42.419 42.059 0.472 0.000 1.186 74 L HN 0.560 nan 8.230 nan 0.000 0.453 75 K N 3.591 124.054 120.400 0.104 0.000 2.267 75 K HA 0.110 4.430 4.320 0.000 0.000 0.236 75 K C 0.475 176.964 176.600 -0.186 0.000 1.030 75 K CA -0.576 55.625 56.287 -0.144 0.000 0.930 75 K CB 0.325 32.655 32.500 -0.283 0.000 1.182 75 K HN 0.502 nan 8.250 nan 0.000 0.474 76 Y N 2.263 122.458 120.300 -0.175 0.000 2.181 76 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 76 Y C 2.094 177.904 175.900 -0.150 0.000 1.146 76 Y CA 2.370 60.400 58.100 -0.117 0.000 1.164 76 Y CB 0.013 38.427 38.460 -0.078 0.000 0.982 76 Y HN 0.745 nan 8.280 nan 0.000 0.515 77 E N -1.334 118.705 120.200 -0.269 0.000 2.130 77 E HA -0.322 4.028 4.350 0.000 0.000 0.196 77 E C 1.656 178.109 176.600 -0.246 0.000 0.998 77 E CA 2.113 58.352 56.400 -0.270 0.000 0.806 77 E CB -1.051 28.535 29.700 -0.189 0.000 0.738 77 E HN 0.735 nan 8.360 nan 0.000 0.459 78 H N 0.745 119.713 119.070 -0.171 0.000 2.357 78 H HA 0.015 4.572 4.556 0.000 0.000 0.301 78 H C 2.362 177.562 175.328 -0.214 0.000 1.082 78 H CA 1.073 57.006 56.048 -0.192 0.000 1.342 78 H CB 0.020 29.692 29.762 -0.150 0.000 1.389 78 H HN 0.071 nan 8.280 nan 0.000 0.511 79 L N 0.554 121.681 121.223 -0.160 0.000 2.056 79 L HA -0.166 4.174 4.340 0.000 0.000 0.207 79 L C 2.708 179.407 176.870 -0.285 0.000 1.078 79 L CA 1.302 56.011 54.840 -0.219 0.000 0.749 79 L CB -0.344 41.569 42.059 -0.244 0.000 0.901 79 L HN 0.377 nan 8.230 nan 0.000 0.433 80 S N -1.038 114.395 115.700 -0.445 0.000 2.423 80 S HA -0.271 4.199 4.470 0.000 0.000 0.231 80 S C 1.889 176.377 174.600 -0.186 0.000 1.014 80 S CA 1.149 59.152 58.200 -0.327 0.000 0.965 80 S CB -0.367 62.616 63.200 -0.361 0.000 0.785 80 S HN 0.487 nan 8.310 nan 0.000 0.495 81 Q N 1.228 120.930 119.800 -0.164 0.000 2.079 81 Q HA -0.108 4.233 4.340 0.000 0.000 0.200 81 Q C 2.226 178.164 176.000 -0.104 0.000 0.974 81 Q CA 2.049 57.786 55.803 -0.110 0.000 0.840 81 Q CB -0.373 28.312 28.738 -0.088 0.000 0.898 81 Q HN 0.683 nan 8.270 nan 0.000 0.430 82 V N -2.414 117.432 119.914 -0.114 0.000 2.667 82 V HA -0.076 4.044 4.120 0.000 0.000 0.252 82 V C 2.123 178.163 176.094 -0.091 0.000 1.065 82 V CA 1.051 63.289 62.300 -0.103 0.000 1.083 82 V CB -0.431 31.321 31.823 -0.118 0.000 0.692 82 V HN 0.159 nan 8.190 nan 0.000 0.468 83 V N 1.498 121.347 119.914 -0.108 0.000 2.453 83 V HA -0.126 3.994 4.120 0.000 0.000 0.247 83 V C 2.607 178.652 176.094 -0.081 0.000 1.048 83 V CA 2.150 64.386 62.300 -0.106 0.000 1.049 83 V CB -0.968 30.777 31.823 -0.130 0.000 0.672 83 V HN 0.544 nan 8.190 nan 0.000 0.457 84 N N 0.678 119.332 118.700 -0.077 0.000 2.142 84 N HA -0.101 4.639 4.740 0.000 0.000 0.186 84 N C 1.633 177.118 175.510 -0.043 0.000 1.023 84 N CA 1.159 54.176 53.050 -0.056 0.000 0.852 84 N CB -0.207 38.247 38.487 -0.055 0.000 0.998 84 N HN 0.478 nan 8.380 nan 0.000 0.424 85 K N 0.480 120.851 120.400 -0.048 0.000 2.458 85 K HA 0.152 4.472 4.320 0.000 0.000 0.194 85 K C -0.207 176.380 176.600 -0.021 0.000 1.024 85 K CA 0.097 56.362 56.287 -0.036 0.000 1.108 85 K CB 0.236 32.707 32.500 -0.048 0.000 0.846 85 K HN 0.162 nan 8.250 nan 0.000 0.518 86 N N 0.682 119.373 118.700 -0.016 0.000 2.352 86 N HA 0.132 4.872 4.740 0.000 0.000 0.291 86 N C -0.070 175.457 175.510 0.028 0.000 1.040 86 N CA -0.246 52.812 53.050 0.014 0.000 0.864 86 N CB 1.938 40.441 38.487 0.027 0.000 1.440 86 N HN -0.123 nan 8.380 nan 0.000 0.483 87 K N 0.741 121.168 120.400 0.045 0.000 2.103 87 K HA -0.104 4.216 4.320 0.000 0.000 0.204 87 K C 1.403 178.060 176.600 0.096 0.000 1.052 87 K CA 1.212 57.532 56.287 0.056 0.000 0.945 87 K CB 0.101 32.630 32.500 0.048 0.000 0.722 87 K HN 0.501 nan 8.250 nan 0.000 0.443 88 N N 0.979 119.757 118.700 0.129 0.000 2.459 88 N HA -0.127 4.613 4.740 0.000 0.000 0.181 88 N C 1.116 176.806 175.510 0.300 0.000 1.046 88 N CA 0.924 54.098 53.050 0.206 0.000 0.904 88 N CB -0.256 38.351 38.487 0.199 0.000 0.964 88 N HN 0.180 nan 8.380 nan 0.000 0.444 89 L N 0.128 121.433 121.223 0.136 0.000 2.653 89 L HA 0.217 4.557 4.340 0.000 0.000 0.231 89 L C 2.072 178.791 176.870 -0.253 0.000 1.153 89 L CA 0.018 54.803 54.840 -0.091 0.000 0.933 89 L CB -0.224 41.807 42.059 -0.047 0.000 1.175 89 L HN 0.230 nan 8.230 nan 0.000 0.473 90 E N 1.796 121.972 120.200 -0.040 0.000 2.085 90 E HA -0.263 4.087 4.350 0.000 0.000 0.194 90 E C 2.019 178.589 176.600 -0.050 0.000 0.994 90 E CA 1.788 58.176 56.400 -0.019 0.000 0.801 90 E CB -0.090 29.651 29.700 0.068 0.000 0.743 90 E HN 0.611 nan 8.360 nan 0.000 0.453 91 F N -0.243 119.718 119.950 0.017 0.000 2.494 91 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 91 F C 1.463 177.274 175.800 0.018 0.000 1.106 91 F CA 0.467 58.470 58.000 0.005 0.000 1.452 91 F CB -0.231 38.757 39.000 -0.021 0.000 1.085 91 F HN -0.059 nan 8.300 nan 0.000 0.569 92 L N 0.235 121.064 121.223 -0.657 0.000 2.592 92 L HA 0.134 4.474 4.340 0.000 0.000 0.227 92 L C 1.983 178.760 176.870 -0.156 0.000 1.127 92 L CA -0.105 54.499 54.840 -0.394 0.000 0.884 92 L CB -0.248 41.531 42.059 -0.468 0.000 1.065 92 L HN 0.303 nan 8.230 nan 0.000 0.457 93 L N -0.252 120.903 121.223 -0.113 0.000 2.012 93 L HA -0.277 4.063 4.340 0.000 0.000 0.210 93 L C 2.631 179.495 176.870 -0.011 0.000 1.073 93 L CA 1.688 56.498 54.840 -0.050 0.000 0.748 93 L CB -0.312 41.730 42.059 -0.028 0.000 0.891 93 L HN 0.415 nan 8.230 nan 0.000 0.431 94 Q N -0.407 119.397 119.800 0.007 0.000 2.187 94 Q HA -0.191 4.149 4.340 0.000 0.000 0.199 94 Q C 2.114 178.134 176.000 0.034 0.000 0.957 94 Q CA 1.058 56.876 55.803 0.024 0.000 0.857 94 Q CB 0.142 28.898 28.738 0.031 0.000 0.929 94 Q HN 0.399 nan 8.270 nan 0.000 0.453 95 I N -0.269 120.322 120.570 0.036 0.000 2.761 95 I HA -0.055 4.115 4.170 0.000 0.000 0.261 95 I C -0.111 176.051 176.117 0.075 0.000 1.198 95 I CA 0.654 61.986 61.300 0.054 0.000 1.482 95 I CB 0.794 38.833 38.000 0.064 0.000 1.100 95 I HN -0.122 nan 8.210 nan 0.000 0.445 96 V N 4.303 124.253 119.914 0.060 0.000 2.315 96 V HA 0.359 4.479 4.120 0.000 0.000 0.265 96 V C -2.198 173.954 176.094 0.097 0.000 1.019 96 V CA -1.393 60.971 62.300 0.106 0.000 0.824 96 V CB 0.175 32.001 31.823 0.004 0.000 1.072 96 V HN 0.115 nan 8.190 nan 0.000 0.448 97 P HA 0.055 nan 4.420 nan 0.000 0.271 97 P C 0.459 177.847 177.300 0.146 0.000 1.244 97 P CA 0.022 63.193 63.100 0.118 0.000 0.793 97 P CB 1.486 33.246 31.700 0.100 0.000 0.984 98 Q N 0.627 120.479 119.800 0.086 0.000 2.079 98 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 98 Q C 0.197 176.280 176.000 0.139 0.000 0.974 98 Q CA 1.882 57.727 55.803 0.070 0.000 0.840 98 Q CB -0.071 28.687 28.738 0.033 0.000 0.898 98 Q HN 0.371 nan 8.270 nan 0.000 0.430 99 K N -0.399 120.078 120.400 0.128 0.000 2.463 99 K HA 0.519 4.839 4.320 0.000 0.000 0.255 99 K C -0.486 176.133 176.600 0.031 0.000 0.942 99 K CA -0.025 56.325 56.287 0.105 0.000 0.814 99 K CB 1.698 34.224 32.500 0.043 0.000 1.122 99 K HN 0.157 nan 8.250 nan 0.000 0.425 100 I N 0.000 120.515 120.570 -0.092 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.104 61.300 -0.326 0.000 1.566 100 I CB 0.000 37.496 38.000 -0.839 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494