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 3nwh_1_B DATA FIRST_RESID 47 DATA SEQUENCE KANSEACRDG LRAVXECRNV THLLQQELTE AQKGFQDVEA QAATCNHTVX DATA SEQUENCE ALXASLDAEK AQGQKKVEEL EGEITTLNHK LQDASAEVER LRRENQVLSV DATA SEQUENCE RIADK 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.600 176.600 -0.000 0.000 0.988 47 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 47 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 48 A N 1.538 124.358 122.820 -0.000 0.000 2.532 48 A HA 0.185 4.505 4.320 -0.000 0.000 0.273 48 A C 1.053 178.637 177.584 0.000 0.000 1.342 48 A CA 0.249 52.286 52.037 -0.000 0.000 0.929 48 A CB -0.686 18.314 19.000 0.000 0.000 1.051 48 A HN 0.364 nan 8.150 nan 0.000 0.521 49 N N -0.282 118.418 118.700 -0.000 0.000 2.368 49 N HA -0.077 4.663 4.740 -0.000 0.000 0.178 49 N C 1.512 177.022 175.510 -0.000 0.000 1.021 49 N CA 1.284 54.334 53.050 -0.000 0.000 0.875 49 N CB 0.193 38.680 38.487 -0.000 0.000 1.020 49 N HN 0.289 nan 8.380 nan 0.000 0.433 50 S N 1.037 116.737 115.700 -0.000 0.000 2.387 50 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 50 S C 1.608 176.208 174.600 -0.000 0.000 1.035 50 S CA 0.992 59.192 58.200 -0.000 0.000 1.014 50 S CB -0.210 62.989 63.200 -0.001 0.000 0.836 50 S HN 0.423 nan 8.310 nan 0.000 0.466 51 E N 0.983 121.183 120.200 -0.000 0.000 2.046 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 51 E C 2.217 178.817 176.600 0.000 0.000 0.982 51 E CA 1.038 57.438 56.400 -0.000 0.000 0.800 51 E CB -0.227 29.473 29.700 -0.000 0.000 0.756 51 E HN 0.445 nan 8.360 nan 0.000 0.449 52 A N 0.733 123.553 122.820 0.000 0.000 1.898 52 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 52 A C 2.652 180.236 177.584 0.000 0.000 1.181 52 A CA 1.373 53.410 52.037 0.000 0.000 0.620 52 A CB -1.038 17.963 19.000 0.000 0.000 0.819 52 A HN 0.456 nan 8.150 nan 0.000 0.442 53 C N -1.303 117.997 119.300 0.000 0.000 2.413 53 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 53 C C 2.781 177.771 174.990 -0.000 0.000 1.228 53 C CA 1.523 60.541 59.018 -0.000 0.000 1.731 53 C CB -1.165 26.575 27.740 -0.000 0.000 2.042 53 C HN 0.727 nan 8.230 nan 0.000 0.468 54 R N 1.605 122.105 120.500 -0.000 0.000 2.115 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 54 R C 1.639 177.938 176.300 -0.000 0.000 1.133 54 R CA 2.366 58.466 56.100 -0.001 0.000 0.935 54 R CB -1.097 29.203 30.300 -0.001 0.000 0.853 54 R HN 0.517 nan 8.270 nan 0.000 0.433 55 D N -0.999 119.401 120.400 0.000 0.000 2.092 55 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 55 D C 1.805 178.105 176.300 0.001 0.000 0.994 55 D CA 1.729 55.729 54.000 0.001 0.000 0.828 55 D CB -0.948 39.852 40.800 0.001 0.000 0.963 55 D HN 0.491 nan 8.370 nan 0.000 0.450 56 G N 1.045 109.846 108.800 0.001 0.000 2.574 56 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 56 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 56 G C 1.774 176.675 174.900 0.001 0.000 1.173 56 G CA 0.911 46.011 45.100 0.001 0.000 0.772 56 G HN 0.291 nan 8.290 nan 0.000 0.585 57 L N -0.370 120.853 121.223 0.000 0.000 2.083 57 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 57 L C 3.202 180.072 176.870 -0.000 0.000 1.083 57 L CA 1.033 55.873 54.840 -0.000 0.000 0.752 57 L CB -0.277 41.781 42.059 -0.001 0.000 0.899 57 L HN 0.169 nan 8.230 nan 0.000 0.433 58 R N -0.258 120.242 120.500 0.000 0.000 2.080 58 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 58 R C 2.437 178.738 176.300 0.002 0.000 1.137 58 R CA 1.581 57.681 56.100 0.000 0.000 0.943 58 R CB -0.659 29.641 30.300 0.001 0.000 0.846 58 R HN 0.364 nan 8.270 nan 0.000 0.431 59 A N 0.978 123.799 122.820 0.002 0.000 1.908 59 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 59 A C 1.401 178.988 177.584 0.004 0.000 1.181 59 A CA 1.001 53.040 52.037 0.004 0.000 0.627 59 A CB -0.531 18.471 19.000 0.004 0.000 0.818 59 A HN 0.090 nan 8.150 nan 0.000 0.445 63 C N 1.703 121.011 119.300 0.013 0.000 2.446 63 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 63 C C 2.675 177.679 174.990 0.023 0.000 1.275 63 C CA 1.120 60.148 59.018 0.017 0.000 1.727 63 C CB -0.873 26.875 27.740 0.013 0.000 2.010 63 C HN 0.329 nan 8.230 nan 0.000 0.486 64 R N 0.969 121.480 120.500 0.019 0.000 2.070 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 64 R C 2.092 178.416 176.300 0.040 0.000 1.137 64 R CA 1.517 57.631 56.100 0.022 0.000 0.945 64 R CB -0.418 29.884 30.300 0.004 0.000 0.845 64 R HN 0.561 nan 8.270 nan 0.000 0.430 65 N N 0.319 119.036 118.700 0.029 0.000 2.061 65 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 65 N C 1.875 177.451 175.510 0.109 0.000 1.030 65 N CA 1.284 54.367 53.050 0.055 0.000 0.856 65 N CB -0.404 38.103 38.487 0.033 0.000 1.023 65 N HN 0.031 nan 8.380 nan 0.000 0.424 66 V N 1.396 121.351 119.914 0.068 0.000 2.295 66 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 66 V C 2.601 178.730 176.094 0.059 0.000 1.049 66 V CA 2.210 64.544 62.300 0.056 0.000 1.024 66 V CB -1.184 30.659 31.823 0.033 0.000 0.648 66 V HN 0.553 nan 8.190 nan 0.000 0.447 67 T N -2.355 112.235 114.554 0.060 0.000 2.897 67 T HA -0.318 4.032 4.350 -0.000 0.000 0.271 67 T C 1.798 176.546 174.700 0.079 0.000 1.084 67 T CA 1.910 64.043 62.100 0.054 0.000 1.123 67 T CB -0.749 68.149 68.868 0.050 0.000 0.865 67 T HN 0.698 nan 8.240 nan 0.000 0.496 68 H N 1.647 120.719 119.070 0.004 0.000 2.270 68 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 68 H C 2.158 177.489 175.328 0.004 0.000 1.077 68 H CA 1.921 57.971 56.048 0.003 0.000 1.294 68 H CB -0.236 29.528 29.762 0.003 0.000 1.371 68 H HN 0.412 nan 8.280 nan 0.000 0.491 69 L N 0.274 121.446 121.223 -0.086 0.000 2.042 69 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 69 L C 2.874 179.686 176.870 -0.096 0.000 1.076 69 L CA 0.597 55.361 54.840 -0.127 0.000 0.749 69 L CB -0.645 41.390 42.059 -0.039 0.000 0.893 69 L HN 0.226 nan 8.230 nan 0.000 0.432 70 L N -0.177 121.019 121.223 -0.045 0.000 1.990 70 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 70 L C 2.799 179.647 176.870 -0.036 0.000 1.072 70 L CA 1.850 56.675 54.840 -0.026 0.000 0.755 70 L CB -0.874 41.184 42.059 -0.002 0.000 0.889 70 L HN 0.288 nan 8.230 nan 0.000 0.432 71 Q N -0.362 119.411 119.800 -0.045 0.000 2.045 71 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 71 Q C 2.167 178.127 176.000 -0.066 0.000 0.991 71 Q CA 2.387 58.164 55.803 -0.043 0.000 0.851 71 Q CB -0.428 28.292 28.738 -0.030 0.000 0.911 71 Q HN 0.837 nan 8.270 nan 0.000 0.418 72 Q N -0.328 119.398 119.800 -0.124 0.000 2.083 72 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 72 Q C 1.622 177.582 176.000 -0.066 0.000 0.969 72 Q CA 0.860 56.597 55.803 -0.110 0.000 0.838 72 Q CB -0.244 28.395 28.738 -0.164 0.000 0.900 72 Q HN 0.195 nan 8.270 nan 0.000 0.436 73 E N 1.338 121.501 120.200 -0.062 0.000 2.153 73 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 73 E C 2.166 178.752 176.600 -0.022 0.000 0.988 73 E CA 0.700 57.076 56.400 -0.040 0.000 0.811 73 E CB -0.138 29.542 29.700 -0.034 0.000 0.746 73 E HN 0.438 nan 8.360 nan 0.000 0.466 74 L N 0.567 121.781 121.223 -0.015 0.000 2.083 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 74 L C 2.469 179.347 176.870 0.013 0.000 1.083 74 L CA 1.312 56.156 54.840 0.007 0.000 0.752 74 L CB -0.521 41.544 42.059 0.010 0.000 0.899 74 L HN 0.113 nan 8.230 nan 0.000 0.433 75 T N -0.954 113.599 114.554 -0.002 0.000 2.821 75 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 75 T C 1.733 176.434 174.700 0.001 0.000 1.046 75 T CA 1.066 63.167 62.100 0.002 0.000 1.139 75 T CB -0.069 68.794 68.868 -0.009 0.000 0.871 75 T HN 0.347 nan 8.240 nan 0.000 0.454 76 E N 1.547 121.739 120.200 -0.013 0.000 2.072 76 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 76 E C 2.601 179.184 176.600 -0.027 0.000 0.985 76 E CA 1.090 57.476 56.400 -0.022 0.000 0.801 76 E CB -0.524 29.156 29.700 -0.033 0.000 0.750 76 E HN 0.516 nan 8.360 nan 0.000 0.452 77 A N 1.709 124.519 122.820 -0.017 0.000 1.940 77 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 77 A C 2.213 179.824 177.584 0.046 0.000 1.176 77 A CA 1.910 53.933 52.037 -0.023 0.000 0.631 77 A CB -0.637 18.380 19.000 0.029 0.000 0.814 77 A HN 0.292 nan 8.150 nan 0.000 0.446 78 Q N -0.202 119.650 119.800 0.086 0.000 2.119 78 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 78 Q C 1.924 177.980 176.000 0.093 0.000 0.972 78 Q CA 1.752 57.634 55.803 0.131 0.000 0.847 78 Q CB -0.138 28.649 28.738 0.082 0.000 0.903 78 Q HN 0.691 nan 8.270 nan 0.000 0.433 79 K N -0.320 120.101 120.400 0.034 0.000 2.057 79 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 79 K C 2.064 178.663 176.600 -0.002 0.000 1.049 79 K CA 1.127 57.423 56.287 0.014 0.000 0.931 79 K CB -0.374 32.123 32.500 -0.005 0.000 0.714 79 K HN 0.375 nan 8.250 nan 0.000 0.440 80 G N 1.058 109.825 108.800 -0.054 0.000 2.459 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 80 G C 1.239 176.065 174.900 -0.123 0.000 1.183 80 G CA 0.775 45.788 45.100 -0.145 0.000 0.776 80 G HN 0.135 nan 8.290 nan 0.000 0.552 81 F N 0.950 120.897 119.950 -0.006 0.000 2.234 81 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 81 F C 3.046 178.844 175.800 -0.004 0.000 1.087 81 F CA 1.326 59.324 58.000 -0.004 0.000 1.340 81 F CB -0.265 38.732 39.000 -0.004 0.000 1.031 81 F HN 0.193 nan 8.300 nan 0.000 0.500 82 Q N -0.261 119.636 119.800 0.162 0.000 2.123 82 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 82 Q C 1.668 177.702 176.000 0.057 0.000 0.966 82 Q CA 1.337 57.197 55.803 0.094 0.000 0.845 82 Q CB -0.139 28.638 28.738 0.066 0.000 0.907 82 Q HN 0.285 nan 8.270 nan 0.000 0.439 83 D N 0.017 120.439 120.400 0.036 0.000 2.144 83 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 83 D C 1.874 178.186 176.300 0.021 0.000 0.978 83 D CA 0.724 54.733 54.000 0.015 0.000 0.833 83 D CB -0.094 40.702 40.800 -0.005 0.000 0.961 83 D HN 0.014 nan 8.370 nan 0.000 0.470 84 V N 0.743 120.678 119.914 0.035 0.000 2.490 84 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 84 V C 2.359 178.489 176.094 0.060 0.000 1.061 84 V CA 1.568 63.896 62.300 0.046 0.000 1.064 84 V CB -0.251 31.613 31.823 0.069 0.000 0.670 84 V HN 0.183 nan 8.190 nan 0.000 0.461 85 E N -0.316 119.927 120.200 0.072 0.000 2.047 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 85 E C 2.327 178.948 176.600 0.035 0.000 0.987 85 E CA 1.155 57.589 56.400 0.056 0.000 0.799 85 E CB -0.251 29.483 29.700 0.055 0.000 0.752 85 E HN 0.583 nan 8.360 nan 0.000 0.449 86 A N 0.866 123.703 122.820 0.028 0.000 1.873 86 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 86 A C 2.060 179.649 177.584 0.009 0.000 1.193 86 A CA 1.894 53.939 52.037 0.013 0.000 0.629 86 A CB -0.698 18.306 19.000 0.006 0.000 0.826 86 A HN 0.268 nan 8.150 nan 0.000 0.447 87 Q N -0.969 118.838 119.800 0.012 0.000 2.096 87 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 87 Q C 2.342 178.352 176.000 0.016 0.000 0.982 87 Q CA 1.556 57.364 55.803 0.009 0.000 0.850 87 Q CB -0.362 28.380 28.738 0.007 0.000 0.901 87 Q HN 0.708 nan 8.270 nan 0.000 0.422 88 A N 0.407 123.242 122.820 0.025 0.000 2.014 88 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 88 A C 2.158 179.761 177.584 0.032 0.000 1.163 88 A CA 1.242 53.296 52.037 0.029 0.000 0.652 88 A CB -0.530 18.491 19.000 0.034 0.000 0.808 88 A HN 0.393 nan 8.150 nan 0.000 0.449 89 A N -0.872 121.966 122.820 0.030 0.000 1.855 89 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 89 A C 2.277 179.891 177.584 0.050 0.000 1.191 89 A CA 2.201 54.260 52.037 0.037 0.000 0.613 89 A CB -1.378 17.637 19.000 0.026 0.000 0.829 89 A HN 0.367 nan 8.150 nan 0.000 0.442 90 T N -0.969 113.597 114.554 0.021 0.000 2.685 90 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 90 T C 1.885 176.626 174.700 0.067 0.000 1.034 90 T CA 1.665 63.769 62.100 0.008 0.000 1.149 90 T CB -0.756 68.096 68.868 -0.027 0.000 0.860 90 T HN 0.597 nan 8.240 nan 0.000 0.449 91 C N 1.417 120.748 119.300 0.050 0.000 2.448 91 C HA 0.023 4.483 4.460 -0.000 0.000 0.280 91 C C 2.596 177.622 174.990 0.060 0.000 1.398 91 C CA 0.593 59.641 59.018 0.051 0.000 1.774 91 C CB -1.485 26.275 27.740 0.033 0.000 1.888 91 C HN 0.591 nan 8.230 nan 0.000 0.519 92 N N 0.126 118.867 118.700 0.068 0.000 2.062 92 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 92 N C 1.640 177.194 175.510 0.073 0.000 1.042 92 N CA 2.313 55.398 53.050 0.058 0.000 0.845 92 N CB -0.710 37.809 38.487 0.053 0.000 1.024 92 N HN 0.703 nan 8.380 nan 0.000 0.424 93 H N -0.619 118.453 119.070 0.004 0.000 2.266 93 H HA -0.192 4.364 4.556 0.000 0.000 0.286 93 H C 1.589 176.919 175.328 0.003 0.000 1.102 93 H CA 3.251 59.301 56.048 0.003 0.000 1.182 93 H CB -0.751 29.013 29.762 0.004 0.000 1.345 93 H HN 0.266 nan 8.280 nan 0.000 0.485 94 T N 0.546 115.215 114.554 0.192 0.000 2.699 94 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 94 T C 1.225 175.946 174.700 0.035 0.000 1.036 94 T CA 1.015 63.180 62.100 0.108 0.000 1.147 94 T CB -0.413 68.509 68.868 0.090 0.000 0.862 94 T HN 0.079 nan 8.240 nan 0.000 0.446 101 S N -0.002 115.690 115.700 -0.012 0.000 2.359 101 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 101 S C 1.928 176.525 174.600 -0.005 0.000 1.035 101 S CA 1.998 60.194 58.200 -0.007 0.000 1.018 101 S CB -0.418 62.779 63.200 -0.004 0.000 0.876 101 S HN 0.672 nan 8.310 nan 0.000 0.448 102 L N 2.131 123.351 121.223 -0.005 0.000 1.989 102 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 102 L C 1.930 178.797 176.870 -0.004 0.000 1.071 102 L CA 2.022 56.860 54.840 -0.003 0.000 0.749 102 L CB -0.842 41.215 42.059 -0.003 0.000 0.890 102 L HN 0.221 nan 8.230 nan 0.000 0.431 103 D N -0.388 120.009 120.400 -0.006 0.000 2.106 103 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 103 D C 2.105 178.401 176.300 -0.005 0.000 0.997 103 D CA 1.734 55.731 54.000 -0.006 0.000 0.834 103 D CB -0.134 40.662 40.800 -0.007 0.000 0.956 103 D HN 0.518 nan 8.370 nan 0.000 0.448 104 A N 1.242 124.059 122.820 -0.006 0.000 1.873 104 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 104 A C 2.139 179.721 177.584 -0.004 0.000 1.193 104 A CA 2.514 54.548 52.037 -0.005 0.000 0.629 104 A CB -0.846 18.151 19.000 -0.006 0.000 0.826 104 A HN 0.385 nan 8.150 nan 0.000 0.447 105 E N 0.403 120.601 120.200 -0.003 0.000 2.049 105 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 105 E C 2.042 178.641 176.600 -0.003 0.000 1.007 105 E CA 2.100 58.498 56.400 -0.002 0.000 0.809 105 E CB -0.265 29.434 29.700 -0.002 0.000 0.749 105 E HN 0.477 nan 8.360 nan 0.000 0.450 106 K N 1.405 121.804 120.400 -0.003 0.000 2.020 106 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 106 K C 2.098 178.697 176.600 -0.003 0.000 1.050 106 K CA 2.058 58.343 56.287 -0.003 0.000 0.929 106 K CB -0.986 31.512 32.500 -0.003 0.000 0.714 106 K HN 0.244 nan 8.250 nan 0.000 0.443 107 A N 1.825 124.643 122.820 -0.003 0.000 1.873 107 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 107 A C 2.348 179.930 177.584 -0.003 0.000 1.193 107 A CA 2.005 54.040 52.037 -0.003 0.000 0.629 107 A CB -0.662 18.336 19.000 -0.004 0.000 0.826 107 A HN 0.591 nan 8.150 nan 0.000 0.447 108 Q N -1.096 118.702 119.800 -0.003 0.000 2.014 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 108 Q C 2.338 178.337 176.000 -0.003 0.000 0.993 108 Q CA 1.770 57.572 55.803 -0.003 0.000 0.850 108 Q CB -0.734 28.002 28.738 -0.003 0.000 0.916 108 Q HN 0.693 nan 8.270 nan 0.000 0.417 109 G N 0.663 109.461 108.800 -0.003 0.000 2.469 109 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 109 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 109 G C 1.369 176.267 174.900 -0.004 0.000 1.150 109 G CA 1.365 46.463 45.100 -0.003 0.000 0.763 109 G HN 0.299 nan 8.290 nan 0.000 0.561 110 Q N 0.394 120.192 119.800 -0.004 0.000 1.993 110 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 110 Q C 2.479 178.477 176.000 -0.004 0.000 0.984 110 Q CA 1.658 57.459 55.803 -0.004 0.000 0.837 110 Q CB -0.344 28.392 28.738 -0.003 0.000 0.902 110 Q HN 0.347 nan 8.270 nan 0.000 0.423 111 K N 0.093 120.491 120.400 -0.004 0.000 2.281 111 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 111 K C 0.372 176.970 176.600 -0.004 0.000 1.046 111 K CA 0.978 57.263 56.287 -0.004 0.000 0.938 111 K CB 0.130 32.628 32.500 -0.003 0.000 0.737 111 K HN 0.160 nan 8.250 nan 0.000 0.458 112 K N 0.616 121.013 120.400 -0.004 0.000 2.681 112 K HA 0.112 4.432 4.320 -0.000 0.000 0.211 112 K C 0.558 177.154 176.600 -0.006 0.000 1.075 112 K CA -0.083 56.201 56.287 -0.005 0.000 1.141 112 K CB 0.973 33.470 32.500 -0.004 0.000 0.896 112 K HN -0.089 nan 8.250 nan 0.000 0.470 113 V N -0.969 118.941 119.914 -0.006 0.000 3.177 113 V HA -0.028 4.092 4.120 -0.000 0.000 0.220 113 V C 1.642 177.731 176.094 -0.009 0.000 1.395 113 V CA 0.189 62.484 62.300 -0.007 0.000 1.317 113 V CB 0.371 32.190 31.823 -0.006 0.000 1.148 113 V HN 0.221 nan 8.190 nan 0.000 0.499 114 E N 0.591 120.786 120.200 -0.008 0.000 2.268 114 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 114 E C 1.940 178.534 176.600 -0.010 0.000 0.995 114 E CA 1.155 57.550 56.400 -0.009 0.000 0.836 114 E CB 0.154 29.850 29.700 -0.006 0.000 0.763 114 E HN 0.626 nan 8.360 nan 0.000 0.491 115 E N 0.458 120.652 120.200 -0.009 0.000 2.028 115 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 115 E C 2.119 178.711 176.600 -0.014 0.000 0.988 115 E CA 0.623 57.017 56.400 -0.010 0.000 0.799 115 E CB 0.077 29.773 29.700 -0.008 0.000 0.755 115 E HN 0.201 nan 8.360 nan 0.000 0.447 116 L N 1.227 122.442 121.223 -0.013 0.000 2.046 116 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 116 L C 2.408 179.265 176.870 -0.022 0.000 1.077 116 L CA 1.456 56.287 54.840 -0.016 0.000 0.747 116 L CB -0.604 41.447 42.059 -0.013 0.000 0.896 116 L HN 0.308 nan 8.230 nan 0.000 0.432 117 E N -0.553 119.634 120.200 -0.022 0.000 2.502 117 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 117 E C 1.852 178.428 176.600 -0.040 0.000 1.062 117 E CA 0.684 57.067 56.400 -0.029 0.000 0.867 117 E CB -0.017 29.670 29.700 -0.023 0.000 0.888 117 E HN 0.385 nan 8.360 nan 0.000 0.510 118 G N 1.546 110.325 108.800 -0.035 0.000 2.426 118 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 118 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 118 G C 1.409 176.276 174.900 -0.056 0.000 1.156 118 G CA 0.168 45.243 45.100 -0.042 0.000 0.802 118 G HN 0.191 nan 8.290 nan 0.000 0.534 119 E N 0.061 120.235 120.200 -0.043 0.000 2.038 119 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 119 E C 2.468 179.031 176.600 -0.062 0.000 1.000 119 E CA 0.726 57.100 56.400 -0.043 0.000 0.803 119 E CB -0.160 29.523 29.700 -0.029 0.000 0.750 119 E HN 0.415 nan 8.360 nan 0.000 0.448 120 I N 1.043 121.577 120.570 -0.060 0.000 2.163 120 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 120 I C 2.848 178.900 176.117 -0.108 0.000 1.085 120 I CA 1.814 63.075 61.300 -0.065 0.000 1.347 120 I CB -0.467 37.504 38.000 -0.048 0.000 1.044 120 I HN 0.321 nan 8.210 nan 0.000 0.408 121 T N -3.037 111.425 114.554 -0.153 0.000 2.777 121 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 121 T C 1.868 176.281 174.700 -0.477 0.000 1.040 121 T CA 1.725 63.648 62.100 -0.295 0.000 1.141 121 T CB -0.875 67.814 68.868 -0.298 0.000 0.868 121 T HN 0.191 nan 8.240 nan 0.000 0.444 122 T N 2.580 116.945 114.554 -0.315 0.000 2.624 122 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 122 T C 1.851 176.482 174.700 -0.115 0.000 1.041 122 T CA 1.861 63.841 62.100 -0.198 0.000 1.159 122 T CB -0.679 68.145 68.868 -0.074 0.000 0.863 122 T HN 0.350 nan 8.240 nan 0.000 0.434 123 L N 0.874 122.044 121.223 -0.090 0.000 2.046 123 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 123 L C 2.698 179.551 176.870 -0.028 0.000 1.077 123 L CA 1.021 55.837 54.840 -0.040 0.000 0.747 123 L CB -0.623 41.416 42.059 -0.033 0.000 0.896 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 N N -0.366 118.292 118.700 -0.069 0.000 2.104 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 124 N C 1.717 177.282 175.510 0.092 0.000 1.024 124 N CA 1.359 54.402 53.050 -0.013 0.000 0.853 124 N CB -0.265 38.204 38.487 -0.030 0.000 1.008 124 N HN 0.552 nan 8.380 nan 0.000 0.424 125 H N 1.068 120.138 119.070 -0.000 0.000 2.274 125 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 125 H C 2.042 177.370 175.328 -0.000 0.000 1.061 125 H CA 1.220 57.268 56.048 -0.000 0.000 1.226 125 H CB 0.048 29.811 29.762 -0.000 0.000 1.370 125 H HN 0.127 nan 8.280 nan 0.000 0.507 126 K N 0.326 120.812 120.400 0.144 0.000 2.097 126 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 126 K C 2.259 178.889 176.600 0.050 0.000 1.052 126 K CA 1.849 58.178 56.287 0.070 0.000 0.932 126 K CB -0.392 32.134 32.500 0.043 0.000 0.716 126 K HN 0.105 nan 8.250 nan 0.000 0.455 127 L N 1.481 122.731 121.223 0.045 0.000 2.017 127 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 127 L C 2.381 179.272 176.870 0.035 0.000 1.073 127 L CA 1.691 56.549 54.840 0.031 0.000 0.745 127 L CB -0.440 41.633 42.059 0.023 0.000 0.894 127 L HN 0.199 nan 8.230 nan 0.000 0.432 128 Q N -0.716 119.115 119.800 0.051 0.000 2.152 128 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 128 Q C 1.683 177.698 176.000 0.025 0.000 0.985 128 Q CA 2.069 57.897 55.803 0.041 0.000 0.863 128 Q CB -0.046 28.727 28.738 0.058 0.000 0.904 128 Q HN 0.621 nan 8.270 nan 0.000 0.422 129 D N -0.578 119.839 120.400 0.028 0.000 2.137 129 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 129 D C 1.579 177.886 176.300 0.013 0.000 0.970 129 D CA 1.205 55.214 54.000 0.015 0.000 0.837 129 D CB -0.215 40.595 40.800 0.016 0.000 0.981 129 D HN 0.277 nan 8.370 nan 0.000 0.475 130 A N 0.395 123.225 122.820 0.016 0.000 1.969 130 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 130 A C 2.281 179.870 177.584 0.010 0.000 1.169 130 A CA 1.424 53.469 52.037 0.012 0.000 0.635 130 A CB -0.371 18.636 19.000 0.013 0.000 0.810 130 A HN 0.138 nan 8.150 nan 0.000 0.445 131 S N -0.085 115.622 115.700 0.011 0.000 2.428 131 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 131 S C 2.166 176.769 174.600 0.006 0.000 1.014 131 S CA 0.873 59.078 58.200 0.009 0.000 0.957 131 S CB -0.252 62.954 63.200 0.010 0.000 0.784 131 S HN 0.763 nan 8.310 nan 0.000 0.499 132 A N 1.899 124.722 122.820 0.006 0.000 1.872 132 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 132 A C 2.136 179.721 177.584 0.002 0.000 1.187 132 A CA 0.998 53.037 52.037 0.003 0.000 0.614 132 A CB -0.459 18.541 19.000 0.000 0.000 0.826 132 A HN 0.264 nan 8.150 nan 0.000 0.442 133 E N 0.105 120.306 120.200 0.003 0.000 2.049 133 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 133 E C 2.231 178.833 176.600 0.002 0.000 1.007 133 E CA 1.462 57.864 56.400 0.002 0.000 0.809 133 E CB -0.692 29.010 29.700 0.003 0.000 0.749 133 E HN 0.303 nan 8.360 nan 0.000 0.450 134 V N 1.713 121.629 119.914 0.003 0.000 2.278 134 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 134 V C 2.313 178.408 176.094 0.002 0.000 1.062 134 V CA 2.156 64.458 62.300 0.003 0.000 1.038 134 V CB -0.443 31.382 31.823 0.004 0.000 0.646 134 V HN 0.165 nan 8.190 nan 0.000 0.447 135 E N -0.431 119.770 120.200 0.002 0.000 2.072 135 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 135 E C 2.277 178.878 176.600 0.001 0.000 0.982 135 E CA 0.907 57.308 56.400 0.001 0.000 0.803 135 E CB -0.466 29.234 29.700 0.001 0.000 0.755 135 E HN 0.494 nan 8.360 nan 0.000 0.453 136 R N 0.309 120.809 120.500 0.000 0.000 2.091 136 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 136 R C 2.241 178.541 176.300 0.000 0.000 1.136 136 R CA 1.167 57.267 56.100 -0.000 0.000 0.959 136 R CB -0.242 30.057 30.300 -0.000 0.000 0.856 136 R HN 0.196 nan 8.270 nan 0.000 0.437 137 L N -0.528 120.696 121.223 0.001 0.000 2.131 137 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 137 L C 2.665 179.536 176.870 0.001 0.000 1.087 137 L CA 0.877 55.717 54.840 0.001 0.000 0.767 137 L CB -0.255 41.805 42.059 0.001 0.000 0.917 137 L HN 0.168 nan 8.230 nan 0.000 0.441 138 R N -0.042 120.459 120.500 0.001 0.000 2.070 138 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 138 R C 2.441 178.742 176.300 0.001 0.000 1.137 138 R CA 1.644 57.745 56.100 0.001 0.000 0.945 138 R CB -0.302 29.998 30.300 0.001 0.000 0.845 138 R HN 0.195 nan 8.270 nan 0.000 0.430 139 R N 0.830 121.330 120.500 0.000 0.000 2.096 139 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 139 R C 1.987 178.287 176.300 0.000 0.000 1.127 139 R CA 2.012 58.112 56.100 0.000 0.000 0.968 139 R CB -0.091 30.209 30.300 -0.000 0.000 0.861 139 R HN 0.298 nan 8.270 nan 0.000 0.440 140 E N -0.153 120.047 120.200 0.000 0.000 2.112 140 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 140 E C 1.367 177.967 176.600 0.000 0.000 0.979 140 E CA 0.992 57.392 56.400 -0.000 0.000 0.814 140 E CB 0.080 29.780 29.700 -0.000 0.000 0.762 140 E HN 0.326 nan 8.360 nan 0.000 0.460 141 N N 0.456 119.156 118.700 0.000 0.000 2.188 141 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 141 N C 1.738 177.248 175.510 0.000 0.000 1.018 141 N CA 0.832 53.882 53.050 0.000 0.000 0.858 141 N CB -0.162 38.325 38.487 0.001 0.000 0.989 141 N HN 0.178 nan 8.380 nan 0.000 0.426 142 Q N 0.578 120.378 119.800 0.000 0.000 2.061 142 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 142 Q C 2.202 178.202 176.000 0.000 0.000 0.984 142 Q CA 0.795 56.598 55.803 0.000 0.000 0.846 142 Q CB -0.767 27.971 28.738 0.000 0.000 0.902 142 Q HN 0.190 nan 8.270 nan 0.000 0.421 143 V N 1.524 121.438 119.914 -0.000 0.000 2.252 143 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 143 V C 2.540 178.634 176.094 -0.000 0.000 1.056 143 V CA 1.738 64.038 62.300 -0.000 0.000 1.022 143 V CB -0.779 31.044 31.823 -0.000 0.000 0.641 143 V HN 0.314 nan 8.190 nan 0.000 0.445 144 L N 0.727 121.950 121.223 -0.000 0.000 2.012 144 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 144 L C 2.706 179.576 176.870 0.000 0.000 1.073 144 L CA 2.224 57.064 54.840 0.000 0.000 0.748 144 L CB -0.843 41.216 42.059 0.000 0.000 0.891 144 L HN 0.617 nan 8.230 nan 0.000 0.431 145 S N -1.228 114.472 115.700 0.000 0.000 2.423 145 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 145 S C 1.854 176.454 174.600 0.000 0.000 1.014 145 S CA 0.834 59.034 58.200 0.000 0.000 0.965 145 S CB -0.545 62.655 63.200 0.000 0.000 0.785 145 S HN 0.182 nan 8.310 nan 0.000 0.495 146 V N 2.079 121.993 119.914 0.000 0.000 2.379 146 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 146 V C 2.787 178.881 176.094 -0.000 0.000 1.044 146 V CA 1.633 63.933 62.300 0.000 0.000 1.036 146 V CB -0.707 31.116 31.823 -0.000 0.000 0.664 146 V HN 0.415 nan 8.190 nan 0.000 0.453 147 R N -0.640 119.860 120.500 -0.000 0.000 2.241 147 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 147 R C 2.067 178.367 176.300 -0.000 0.000 1.101 147 R CA 1.218 57.318 56.100 -0.000 0.000 0.995 147 R CB -0.198 30.102 30.300 -0.000 0.000 0.870 147 R HN 0.474 nan 8.270 nan 0.000 0.463 148 I N -0.668 119.902 120.570 0.000 0.000 2.731 148 I HA -0.069 4.101 4.170 -0.000 0.000 0.260 148 I C 2.166 178.283 176.117 0.000 0.000 1.138 148 I CA 0.385 61.685 61.300 0.000 0.000 1.461 148 I CB 0.001 38.001 38.000 0.000 0.000 1.128 148 I HN 0.133 nan 8.210 nan 0.000 0.438 149 A N 0.169 122.989 122.820 0.000 0.000 1.969 149 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 149 A C 1.753 179.337 177.584 0.000 0.000 1.169 149 A CA 1.680 53.717 52.037 0.000 0.000 0.635 149 A CB -0.416 18.584 19.000 0.000 0.000 0.810 149 A HN 0.303 nan 8.150 nan 0.000 0.445 150 D N -0.183 120.217 120.400 -0.000 0.000 2.312 150 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 150 D C 0.832 177.132 176.300 -0.000 0.000 0.964 150 D CA 0.896 54.896 54.000 -0.000 0.000 0.877 150 D CB 0.174 40.974 40.800 -0.000 0.000 0.924 150 D HN 0.451 nan 8.370 nan 0.000 0.515 151 K N 0.000 120.400 120.400 -0.000 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 151 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543