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_D DATA FIRST_RESID 50 DATA SEQUENCE SEACRDGLRA VXECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVXALX DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA DATA SEQUENCE D 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.600 174.600 0.000 0.000 1.055 50 S CA 0.000 58.200 58.200 0.000 0.000 1.107 50 S CB 0.000 63.200 63.200 0.000 0.000 0.593 51 E N 1.746 121.946 120.200 0.000 0.000 2.150 51 E HA -0.095 4.255 4.350 0.000 0.000 0.193 51 E C 2.169 178.769 176.600 0.000 0.000 0.985 51 E CA 1.234 57.634 56.400 0.000 0.000 0.814 51 E CB -0.106 29.594 29.700 0.000 0.000 0.752 51 E HN 0.781 nan 8.360 nan 0.000 0.466 52 A N 0.748 123.568 122.820 -0.000 0.000 1.908 52 A HA -0.215 4.105 4.320 0.000 0.000 0.218 52 A C 2.530 180.114 177.584 -0.000 0.000 1.181 52 A CA 1.367 53.404 52.037 -0.000 0.000 0.627 52 A CB -0.911 18.089 19.000 -0.000 0.000 0.818 52 A HN 0.358 nan 8.150 nan 0.000 0.445 53 C N -1.196 118.104 119.300 -0.000 0.000 2.413 53 C HA -0.100 4.360 4.460 0.000 0.000 0.277 53 C C 2.841 177.831 174.990 0.000 0.000 1.228 53 C CA 1.341 60.359 59.018 -0.000 0.000 1.731 53 C CB -1.271 26.469 27.740 0.000 0.000 2.042 53 C HN 0.781 nan 8.230 nan 0.000 0.468 54 R N 1.082 121.582 120.500 0.000 0.000 2.094 54 R HA -0.171 4.169 4.340 0.000 0.000 0.239 54 R C 1.650 177.950 176.300 0.001 0.000 1.137 54 R CA 2.523 58.624 56.100 0.001 0.000 0.943 54 R CB -0.524 29.776 30.300 0.001 0.000 0.850 54 R HN 0.447 nan 8.270 nan 0.000 0.433 55 D N -0.644 119.756 120.400 0.000 0.000 2.117 55 D HA -0.062 4.578 4.640 0.000 0.000 0.198 55 D C 1.793 178.092 176.300 -0.001 0.000 0.982 55 D CA 1.573 55.573 54.000 -0.000 0.000 0.828 55 D CB -0.636 40.163 40.800 -0.000 0.000 0.967 55 D HN 0.532 nan 8.370 nan 0.000 0.464 56 G N 0.605 109.404 108.800 -0.001 0.000 2.440 56 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 56 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 56 G C 1.539 176.437 174.900 -0.002 0.000 1.154 56 G CA 0.383 45.482 45.100 -0.002 0.000 0.767 56 G HN 0.192 nan 8.290 nan 0.000 0.552 57 L N 0.669 121.891 121.223 -0.001 0.000 2.093 57 L HA 0.091 4.431 4.340 0.000 0.000 0.208 57 L C 2.759 179.628 176.870 -0.001 0.000 1.085 57 L CA 1.622 56.462 54.840 -0.001 0.000 0.755 57 L CB -0.613 41.446 42.059 0.001 0.000 0.904 57 L HN 0.221 nan 8.230 nan 0.000 0.435 58 R N -0.368 120.132 120.500 -0.000 0.000 2.070 58 R HA -0.179 4.161 4.340 0.000 0.000 0.233 58 R C 2.079 178.378 176.300 -0.002 0.000 1.137 58 R CA 1.667 57.767 56.100 0.000 0.000 0.945 58 R CB -0.449 29.852 30.300 0.001 0.000 0.845 58 R HN 0.383 nan 8.270 nan 0.000 0.430 59 A N 1.218 124.036 122.820 -0.003 0.000 1.948 59 A HA -0.054 4.266 4.320 0.000 0.000 0.220 59 A C 1.516 179.094 177.584 -0.010 0.000 1.177 59 A CA 1.275 53.308 52.037 -0.006 0.000 0.636 59 A CB -0.598 18.398 19.000 -0.006 0.000 0.815 59 A HN 0.205 nan 8.150 nan 0.000 0.449 63 C N 1.696 120.975 119.300 -0.034 0.000 2.411 63 C HA 0.018 4.478 4.460 0.000 0.000 0.279 63 C C 2.557 177.488 174.990 -0.097 0.000 1.288 63 C CA 1.415 60.403 59.018 -0.051 0.000 1.764 63 C CB -0.961 26.752 27.740 -0.045 0.000 1.974 63 C HN 0.391 nan 8.230 nan 0.000 0.498 64 R N 1.311 121.746 120.500 -0.110 0.000 2.070 64 R HA -0.113 4.227 4.340 0.000 0.000 0.233 64 R C 2.026 178.149 176.300 -0.296 0.000 1.137 64 R CA 1.717 57.687 56.100 -0.217 0.000 0.945 64 R CB -0.275 29.954 30.300 -0.118 0.000 0.845 64 R HN 0.506 nan 8.270 nan 0.000 0.430 65 N N 0.039 118.691 118.700 -0.080 0.000 2.104 65 N HA -0.153 4.587 4.740 0.000 0.000 0.190 65 N C 1.770 177.286 175.510 0.011 0.000 1.024 65 N CA 1.447 54.518 53.050 0.035 0.000 0.853 65 N CB -0.363 38.151 38.487 0.046 0.000 1.008 65 N HN 0.080 nan 8.380 nan 0.000 0.424 66 V N 0.852 120.747 119.914 -0.032 0.000 2.323 66 V HA -0.156 3.964 4.120 0.000 0.000 0.244 66 V C 2.159 178.232 176.094 -0.036 0.000 1.041 66 V CA 1.726 64.014 62.300 -0.021 0.000 1.025 66 V CB -0.957 30.852 31.823 -0.023 0.000 0.656 66 V HN 0.323 nan 8.190 nan 0.000 0.451 67 T N -1.034 113.462 114.554 -0.096 0.000 2.833 67 T HA -0.196 4.154 4.350 0.000 0.000 0.269 67 T C 1.791 176.448 174.700 -0.071 0.000 1.054 67 T CA 1.471 63.509 62.100 -0.104 0.000 1.135 67 T CB -0.383 68.391 68.868 -0.157 0.000 0.869 67 T HN 0.525 nan 8.240 nan 0.000 0.466 68 H N 0.321 119.393 119.070 0.003 0.000 2.421 68 H HA 0.043 4.599 4.556 0.000 0.000 0.298 68 H C 2.197 177.527 175.328 0.003 0.000 1.087 68 H CA 0.839 56.889 56.048 0.003 0.000 1.330 68 H CB -0.496 29.267 29.762 0.003 0.000 1.388 68 H HN 0.207 nan 8.280 nan 0.000 0.526 69 L N 0.513 121.800 121.223 0.107 0.000 2.072 69 L HA -0.077 4.263 4.340 0.000 0.000 0.205 69 L C 2.304 179.199 176.870 0.042 0.000 1.079 69 L CA 0.924 55.802 54.840 0.063 0.000 0.752 69 L CB -0.850 41.235 42.059 0.043 0.000 0.906 69 L HN 0.078 nan 8.230 nan 0.000 0.436 70 L N -0.216 121.026 121.223 0.031 0.000 1.990 70 L HA -0.303 4.037 4.340 0.000 0.000 0.213 70 L C 2.542 179.431 176.870 0.032 0.000 1.072 70 L CA 1.981 56.834 54.840 0.023 0.000 0.755 70 L CB -0.923 41.142 42.059 0.010 0.000 0.889 70 L HN 0.442 nan 8.230 nan 0.000 0.432 71 Q N -1.175 118.652 119.800 0.045 0.000 2.112 71 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 71 Q C 2.168 178.194 176.000 0.044 0.000 0.987 71 Q CA 2.318 58.153 55.803 0.052 0.000 0.858 71 Q CB -0.185 28.600 28.738 0.080 0.000 0.905 71 Q HN 0.686 nan 8.270 nan 0.000 0.420 72 Q N -0.086 119.741 119.800 0.044 0.000 2.119 72 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 72 Q C 1.898 177.910 176.000 0.020 0.000 0.972 72 Q CA 0.853 56.674 55.803 0.029 0.000 0.847 72 Q CB 0.052 28.805 28.738 0.025 0.000 0.903 72 Q HN 0.293 nan 8.270 nan 0.000 0.433 73 E N 0.867 121.079 120.200 0.020 0.000 2.107 73 E HA -0.078 4.272 4.350 0.000 0.000 0.191 73 E C 2.120 178.728 176.600 0.013 0.000 0.982 73 E CA 0.613 57.020 56.400 0.011 0.000 0.809 73 E CB -0.043 29.662 29.700 0.008 0.000 0.756 73 E HN 0.381 nan 8.360 nan 0.000 0.459 74 L N 0.749 121.986 121.223 0.023 0.000 2.079 74 L HA -0.176 4.164 4.340 0.000 0.000 0.210 74 L C 2.476 179.368 176.870 0.037 0.000 1.081 74 L CA 1.346 56.206 54.840 0.034 0.000 0.752 74 L CB -0.621 41.462 42.059 0.039 0.000 0.896 74 L HN 0.118 nan 8.230 nan 0.000 0.433 75 T N -1.102 113.470 114.554 0.031 0.000 2.746 75 T HA -0.229 4.121 4.350 0.000 0.000 0.267 75 T C 1.755 176.468 174.700 0.021 0.000 1.039 75 T CA 1.588 63.705 62.100 0.029 0.000 1.142 75 T CB -0.090 68.791 68.868 0.023 0.000 0.866 75 T HN 0.289 nan 8.240 nan 0.000 0.444 76 E N 1.318 121.524 120.200 0.009 0.000 2.150 76 E HA -0.015 4.335 4.350 0.000 0.000 0.193 76 E C 2.156 178.741 176.600 -0.025 0.000 0.985 76 E CA 1.167 57.563 56.400 -0.007 0.000 0.814 76 E CB -0.405 29.288 29.700 -0.012 0.000 0.752 76 E HN 0.441 nan 8.360 nan 0.000 0.466 77 A N 0.565 123.373 122.820 -0.019 0.000 1.898 77 A HA -0.243 4.077 4.320 0.000 0.000 0.216 77 A C 2.231 179.815 177.584 0.001 0.000 1.181 77 A CA 1.661 53.664 52.037 -0.056 0.000 0.620 77 A CB -0.765 18.223 19.000 -0.019 0.000 0.819 77 A HN 0.444 nan 8.150 nan 0.000 0.442 78 Q N -0.153 119.701 119.800 0.091 0.000 2.112 78 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 78 Q C 2.157 178.219 176.000 0.104 0.000 0.987 78 Q CA 2.272 58.163 55.803 0.146 0.000 0.858 78 Q CB -0.179 28.616 28.738 0.095 0.000 0.905 78 Q HN 0.699 nan 8.270 nan 0.000 0.420 79 K N -0.732 119.692 120.400 0.040 0.000 2.026 79 K HA -0.146 4.174 4.320 0.000 0.000 0.208 79 K C 1.994 178.592 176.600 -0.004 0.000 1.048 79 K CA 1.385 57.684 56.287 0.019 0.000 0.929 79 K CB -0.503 31.997 32.500 -0.000 0.000 0.713 79 K HN 0.358 nan 8.250 nan 0.000 0.439 80 G N 0.760 109.518 108.800 -0.070 0.000 2.529 80 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 80 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 80 G C 1.242 176.073 174.900 -0.114 0.000 1.177 80 G CA 0.952 45.959 45.100 -0.155 0.000 0.773 80 G HN 0.280 nan 8.290 nan 0.000 0.573 81 F N 0.870 120.822 119.950 0.003 0.000 2.293 81 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 81 F C 3.004 178.805 175.800 0.003 0.000 1.086 81 F CA 1.259 59.261 58.000 0.003 0.000 1.375 81 F CB -0.280 38.722 39.000 0.003 0.000 1.045 81 F HN 0.210 nan 8.300 nan 0.000 0.516 82 Q N -0.384 119.526 119.800 0.183 0.000 2.123 82 Q HA -0.131 4.209 4.340 0.000 0.000 0.196 82 Q C 1.752 177.793 176.000 0.069 0.000 0.958 82 Q CA 1.231 57.098 55.803 0.107 0.000 0.841 82 Q CB -0.112 28.671 28.738 0.076 0.000 0.915 82 Q HN 0.192 nan 8.270 nan 0.000 0.455 83 D N -0.101 120.327 120.400 0.046 0.000 2.149 83 D HA -0.136 4.504 4.640 0.000 0.000 0.198 83 D C 1.790 178.110 176.300 0.033 0.000 0.990 83 D CA 0.808 54.823 54.000 0.025 0.000 0.839 83 D CB -0.018 40.784 40.800 0.004 0.000 0.948 83 D HN 0.030 nan 8.370 nan 0.000 0.460 84 V N 0.445 120.389 119.914 0.051 0.000 2.323 84 V HA -0.193 3.927 4.120 0.000 0.000 0.244 84 V C 2.396 178.532 176.094 0.071 0.000 1.041 84 V CA 1.624 63.961 62.300 0.061 0.000 1.025 84 V CB -0.355 31.518 31.823 0.084 0.000 0.656 84 V HN 0.178 nan 8.190 nan 0.000 0.451 85 E N 0.156 120.410 120.200 0.091 0.000 2.147 85 E HA -0.294 4.056 4.350 0.000 0.000 0.199 85 E C 2.117 178.744 176.600 0.045 0.000 1.005 85 E CA 1.673 58.113 56.400 0.066 0.000 0.810 85 E CB -0.253 29.487 29.700 0.065 0.000 0.736 85 E HN 0.598 nan 8.360 nan 0.000 0.460 86 A N 0.452 123.296 122.820 0.040 0.000 1.930 86 A HA -0.209 4.111 4.320 0.000 0.000 0.217 86 A C 2.050 179.649 177.584 0.024 0.000 1.175 86 A CA 1.519 53.571 52.037 0.026 0.000 0.627 86 A CB -0.335 18.677 19.000 0.020 0.000 0.815 86 A HN 0.345 nan 8.150 nan 0.000 0.443 87 Q N -0.682 119.136 119.800 0.029 0.000 2.123 87 Q HA 0.057 4.397 4.340 0.000 0.000 0.196 87 Q C 2.353 178.374 176.000 0.035 0.000 0.958 87 Q CA 0.986 56.806 55.803 0.028 0.000 0.841 87 Q CB -0.431 28.321 28.738 0.024 0.000 0.915 87 Q HN 0.602 nan 8.270 nan 0.000 0.455 88 A N 1.695 124.538 122.820 0.038 0.000 2.032 88 A HA -0.175 4.145 4.320 0.000 0.000 0.221 88 A C 2.282 179.892 177.584 0.043 0.000 1.165 88 A CA 1.818 53.879 52.037 0.040 0.000 0.645 88 A CB -0.555 18.470 19.000 0.041 0.000 0.807 88 A HN 0.404 nan 8.150 nan 0.000 0.453 89 A N -1.377 121.468 122.820 0.041 0.000 1.855 89 A HA 0.037 4.357 4.320 0.000 0.000 0.213 89 A C 2.266 179.889 177.584 0.066 0.000 1.195 89 A CA 1.938 54.003 52.037 0.047 0.000 0.610 89 A CB -1.236 17.781 19.000 0.029 0.000 0.837 89 A HN 0.398 nan 8.150 nan 0.000 0.444 90 T N -0.269 114.312 114.554 0.045 0.000 2.653 90 T HA -0.267 4.083 4.350 0.000 0.000 0.268 90 T C 1.917 176.681 174.700 0.107 0.000 1.035 90 T CA 1.856 63.989 62.100 0.054 0.000 1.154 90 T CB -0.807 68.080 68.868 0.032 0.000 0.862 90 T HN 0.555 nan 8.240 nan 0.000 0.441 91 C N 1.134 120.478 119.300 0.073 0.000 2.489 91 C HA -0.016 4.444 4.460 0.000 0.000 0.279 91 C C 2.816 177.841 174.990 0.058 0.000 1.266 91 C CA 0.378 59.432 59.018 0.061 0.000 1.707 91 C CB -1.360 26.404 27.740 0.040 0.000 2.059 91 C HN 0.556 nan 8.230 nan 0.000 0.481 92 N N 0.377 119.112 118.700 0.059 0.000 2.018 92 N HA -0.181 4.559 4.740 0.000 0.000 0.196 92 N C 1.420 176.957 175.510 0.045 0.000 1.043 92 N CA 2.027 55.103 53.050 0.044 0.000 0.856 92 N CB -0.904 37.610 38.487 0.044 0.000 1.042 92 N HN 0.737 nan 8.380 nan 0.000 0.423 93 H N 0.040 119.114 119.070 0.006 0.000 2.267 93 H HA -0.169 4.387 4.556 -0.000 0.000 0.291 93 H C 1.719 177.049 175.328 0.004 0.000 1.094 93 H CA 2.791 58.842 56.048 0.005 0.000 1.227 93 H CB -0.733 29.031 29.762 0.005 0.000 1.351 93 H HN 0.119 nan 8.280 nan 0.000 0.483 94 T N 1.045 115.581 114.554 -0.030 0.000 2.580 94 T HA -0.153 4.197 4.350 0.000 0.000 0.265 94 T C 1.246 175.866 174.700 -0.133 0.000 1.063 94 T CA 1.313 63.363 62.100 -0.084 0.000 1.170 94 T CB -0.637 68.258 68.868 0.045 0.000 0.863 94 T HN 0.165 nan 8.240 nan 0.000 0.418 101 S N 0.045 115.729 115.700 -0.028 0.000 2.383 101 S HA -0.102 4.368 4.470 0.000 0.000 0.227 101 S C 1.910 176.501 174.600 -0.015 0.000 1.026 101 S CA 1.788 59.976 58.200 -0.020 0.000 0.981 101 S CB -0.381 62.806 63.200 -0.022 0.000 0.818 101 S HN 0.799 nan 8.310 nan 0.000 0.472 102 L N 1.999 123.212 121.223 -0.017 0.000 1.973 102 L HA 0.004 4.344 4.340 0.000 0.000 0.208 102 L C 2.031 178.895 176.870 -0.011 0.000 1.073 102 L CA 2.361 57.194 54.840 -0.013 0.000 0.746 102 L CB -0.954 41.097 42.059 -0.014 0.000 0.891 102 L HN 0.156 nan 8.230 nan 0.000 0.433 103 D N -0.237 120.156 120.400 -0.012 0.000 2.191 103 D HA -0.242 4.398 4.640 0.000 0.000 0.195 103 D C 2.049 178.345 176.300 -0.008 0.000 1.003 103 D CA 1.555 55.550 54.000 -0.010 0.000 0.867 103 D CB -0.157 40.637 40.800 -0.010 0.000 0.926 103 D HN 0.534 nan 8.370 nan 0.000 0.450 104 A N 0.008 122.823 122.820 -0.009 0.000 2.016 104 A HA -0.077 4.243 4.320 0.000 0.000 0.217 104 A C 2.064 179.645 177.584 -0.006 0.000 1.162 104 A CA 1.213 53.246 52.037 -0.007 0.000 0.662 104 A CB -0.244 18.752 19.000 -0.007 0.000 0.812 104 A HN 0.095 nan 8.150 nan 0.000 0.450 105 E N 0.598 120.794 120.200 -0.007 0.000 2.106 105 E HA -0.105 4.245 4.350 0.000 0.000 0.192 105 E C 1.865 178.462 176.600 -0.005 0.000 0.984 105 E CA 1.416 57.812 56.400 -0.006 0.000 0.806 105 E CB -0.142 29.555 29.700 -0.006 0.000 0.750 105 E HN 0.589 nan 8.360 nan 0.000 0.458 106 K N -0.344 120.052 120.400 -0.005 0.000 2.097 106 K HA -0.026 4.294 4.320 0.000 0.000 0.205 106 K C 2.037 178.634 176.600 -0.004 0.000 1.050 106 K CA 1.008 57.292 56.287 -0.005 0.000 0.938 106 K CB -0.065 32.432 32.500 -0.005 0.000 0.718 106 K HN 0.143 nan 8.250 nan 0.000 0.442 107 A N 1.018 123.836 122.820 -0.004 0.000 2.066 107 A HA -0.131 4.189 4.320 0.000 0.000 0.218 107 A C 1.928 179.510 177.584 -0.003 0.000 1.157 107 A CA 0.996 53.031 52.037 -0.004 0.000 0.670 107 A CB -0.147 18.851 19.000 -0.003 0.000 0.804 107 A HN 0.258 nan 8.150 nan 0.000 0.453 108 Q N -1.000 118.798 119.800 -0.004 0.000 2.212 108 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 108 Q C 2.118 178.116 176.000 -0.004 0.000 0.950 108 Q CA 0.864 56.665 55.803 -0.003 0.000 0.863 108 Q CB -0.150 28.586 28.738 -0.003 0.000 0.944 108 Q HN 0.659 nan 8.270 nan 0.000 0.465 109 G N 0.301 109.099 108.800 -0.004 0.000 2.404 109 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 109 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 109 G C 1.155 176.053 174.900 -0.004 0.000 1.189 109 G CA 0.195 45.292 45.100 -0.004 0.000 0.796 109 G HN 0.232 nan 8.290 nan 0.000 0.532 110 Q N -0.255 119.542 119.800 -0.004 0.000 2.451 110 Q HA 0.107 4.447 4.340 0.000 0.000 0.206 110 Q C 2.165 178.162 176.000 -0.004 0.000 0.947 110 Q CA 0.562 56.363 55.803 -0.004 0.000 0.937 110 Q CB 0.234 28.970 28.738 -0.003 0.000 1.025 110 Q HN 0.546 nan 8.270 nan 0.000 0.511 111 K N 0.825 121.223 120.400 -0.004 0.000 2.242 111 K HA -0.066 4.254 4.320 0.000 0.000 0.200 111 K C 1.889 178.486 176.600 -0.005 0.000 1.050 111 K CA 0.577 56.862 56.287 -0.004 0.000 0.981 111 K CB 0.326 32.824 32.500 -0.003 0.000 0.795 111 K HN -0.166 nan 8.250 nan 0.000 0.477 112 K N 0.917 121.314 120.400 -0.005 0.000 2.001 112 K HA -0.034 4.286 4.320 0.000 0.000 0.208 112 K C 1.839 178.435 176.600 -0.007 0.000 1.048 112 K CA 1.455 57.739 56.287 -0.005 0.000 0.932 112 K CB -0.520 31.977 32.500 -0.005 0.000 0.715 112 K HN -0.002 nan 8.250 nan 0.000 0.437 113 V N 1.338 121.248 119.914 -0.007 0.000 2.250 113 V HA -0.276 3.844 4.120 0.000 0.000 0.250 113 V C 2.192 178.281 176.094 -0.009 0.000 1.060 113 V CA 2.424 64.719 62.300 -0.008 0.000 1.030 113 V CB -0.403 31.416 31.823 -0.007 0.000 0.643 113 V HN 0.493 nan 8.190 nan 0.000 0.445 114 E N -1.074 119.121 120.200 -0.008 0.000 2.489 114 E HA -0.109 4.241 4.350 0.000 0.000 0.193 114 E C 2.085 178.680 176.600 -0.010 0.000 1.057 114 E CA 0.291 56.685 56.400 -0.009 0.000 0.866 114 E CB 0.169 29.865 29.700 -0.006 0.000 0.916 114 E HN 0.773 nan 8.360 nan 0.000 0.500 115 E N 0.056 120.251 120.200 -0.009 0.000 2.250 115 E HA -0.117 4.233 4.350 0.000 0.000 0.192 115 E C 1.379 177.971 176.600 -0.013 0.000 0.986 115 E CA 0.360 56.755 56.400 -0.010 0.000 0.849 115 E CB 0.262 29.957 29.700 -0.007 0.000 0.797 115 E HN 0.166 nan 8.360 nan 0.000 0.482 116 L N 1.248 122.463 121.223 -0.014 0.000 2.529 116 L HA 0.169 4.509 4.340 0.000 0.000 0.223 116 L C 1.726 178.582 176.870 -0.022 0.000 1.113 116 L CA 0.986 55.816 54.840 -0.016 0.000 0.861 116 L CB 0.168 42.219 42.059 -0.013 0.000 1.012 116 L HN 0.101 nan 8.230 nan 0.000 0.461 117 E N -1.003 119.183 120.200 -0.022 0.000 2.276 117 E HA 0.041 4.391 4.350 0.000 0.000 0.193 117 E C 1.816 178.392 176.600 -0.040 0.000 0.983 117 E CA 0.564 56.946 56.400 -0.029 0.000 0.861 117 E CB 0.021 29.708 29.700 -0.022 0.000 0.817 117 E HN 0.420 nan 8.360 nan 0.000 0.485 118 G N 0.489 109.269 108.800 -0.033 0.000 2.956 118 G HA2 -0.132 3.828 3.960 0.000 0.000 0.207 118 G HA3 -0.132 3.828 3.960 0.000 0.000 0.207 118 G C 1.034 175.907 174.900 -0.045 0.000 1.162 118 G CA 0.039 45.116 45.100 -0.039 0.000 0.796 118 G HN 0.117 nan 8.290 nan 0.000 0.527 119 E N -0.484 119.690 120.200 -0.044 0.000 2.330 119 E HA 0.073 4.423 4.350 0.000 0.000 0.200 119 E C 1.980 178.546 176.600 -0.057 0.000 0.922 119 E CA -0.424 55.951 56.400 -0.043 0.000 0.935 119 E CB 0.253 29.936 29.700 -0.028 0.000 0.917 119 E HN 0.189 nan 8.360 nan 0.000 0.491 120 I N 1.777 122.312 120.570 -0.058 0.000 2.039 120 I HA -0.281 3.889 4.170 0.000 0.000 0.233 120 I C 2.854 178.904 176.117 -0.113 0.000 1.040 120 I CA 2.192 63.452 61.300 -0.066 0.000 1.308 120 I CB -1.946 36.020 38.000 -0.055 0.000 1.035 120 I HN 0.200 nan 8.210 nan 0.000 0.392 121 T N -2.367 112.094 114.554 -0.155 0.000 2.778 121 T HA -0.207 4.143 4.350 0.000 0.000 0.269 121 T C 1.849 176.266 174.700 -0.472 0.000 1.050 121 T CA 2.067 63.982 62.100 -0.309 0.000 1.137 121 T CB -1.031 67.659 68.868 -0.296 0.000 0.860 121 T HN 0.260 nan 8.240 nan 0.000 0.468 122 T N 0.633 115.028 114.554 -0.265 0.000 3.035 122 T HA 0.266 4.616 4.350 0.000 0.000 0.268 122 T C 1.613 176.257 174.700 -0.095 0.000 1.109 122 T CA 0.445 62.442 62.100 -0.172 0.000 1.119 122 T CB -0.408 68.415 68.868 -0.075 0.000 0.900 122 T HN 0.401 nan 8.240 nan 0.000 0.503 123 L N 0.148 121.315 121.223 -0.092 0.000 2.253 123 L HA 0.107 4.447 4.340 0.000 0.000 0.205 123 L C 2.647 179.494 176.870 -0.038 0.000 1.078 123 L CA 0.390 55.203 54.840 -0.045 0.000 0.805 123 L CB -0.460 41.578 42.059 -0.035 0.000 0.963 123 L HN 0.138 nan 8.230 nan 0.000 0.459 124 N N 0.495 119.149 118.700 -0.078 0.000 2.036 124 N HA -0.234 4.506 4.740 0.000 0.000 0.195 124 N C 1.763 177.308 175.510 0.060 0.000 1.037 124 N CA 1.769 54.797 53.050 -0.037 0.000 0.855 124 N CB -0.350 38.090 38.487 -0.078 0.000 1.033 124 N HN 0.478 nan 8.380 nan 0.000 0.423 125 H N 0.510 119.580 119.070 -0.000 0.000 2.353 125 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 125 H C 2.052 177.380 175.328 -0.000 0.000 1.103 125 H CA 1.250 57.297 56.048 -0.000 0.000 1.293 125 H CB 0.138 29.900 29.762 -0.000 0.000 1.372 125 H HN 0.234 nan 8.280 nan 0.000 0.501 126 K N 0.326 120.795 120.400 0.115 0.000 2.057 126 K HA -0.156 4.164 4.320 0.000 0.000 0.207 126 K C 2.176 178.802 176.600 0.044 0.000 1.049 126 K CA 1.060 57.383 56.287 0.061 0.000 0.931 126 K CB -0.162 32.358 32.500 0.035 0.000 0.714 126 K HN 0.086 nan 8.250 nan 0.000 0.440 127 L N 1.809 123.056 121.223 0.039 0.000 1.961 127 L HA -0.252 4.088 4.340 0.000 0.000 0.210 127 L C 2.185 179.075 176.870 0.033 0.000 1.072 127 L CA 1.751 56.608 54.840 0.028 0.000 0.749 127 L CB -0.480 41.592 42.059 0.021 0.000 0.889 127 L HN 0.156 nan 8.230 nan 0.000 0.432 128 Q N -0.625 119.203 119.800 0.047 0.000 2.197 128 Q HA -0.277 4.063 4.340 0.000 0.000 0.211 128 Q C 1.737 177.753 176.000 0.027 0.000 0.993 128 Q CA 2.156 57.983 55.803 0.040 0.000 0.883 128 Q CB -0.311 28.460 28.738 0.056 0.000 0.916 128 Q HN 0.604 nan 8.270 nan 0.000 0.418 129 D N -0.460 119.958 120.400 0.030 0.000 2.201 129 D HA 0.011 4.651 4.640 0.000 0.000 0.209 129 D C 1.688 177.996 176.300 0.014 0.000 0.961 129 D CA 1.175 55.186 54.000 0.018 0.000 0.861 129 D CB -0.256 40.556 40.800 0.020 0.000 0.997 129 D HN 0.247 nan 8.370 nan 0.000 0.486 130 A N 0.684 123.514 122.820 0.017 0.000 2.015 130 A HA -0.102 4.218 4.320 0.000 0.000 0.219 130 A C 2.088 179.678 177.584 0.010 0.000 1.163 130 A CA 1.839 53.883 52.037 0.013 0.000 0.646 130 A CB -0.451 18.557 19.000 0.013 0.000 0.806 130 A HN 0.273 nan 8.150 nan 0.000 0.448 131 S N -1.118 114.589 115.700 0.012 0.000 2.575 131 S HA 0.439 4.909 4.470 0.000 0.000 0.215 131 S C 1.641 176.246 174.600 0.008 0.000 0.966 131 S CA 0.715 58.921 58.200 0.009 0.000 0.911 131 S CB 0.014 63.220 63.200 0.010 0.000 0.780 131 S HN 0.674 nan 8.310 nan 0.000 0.514 132 A N 1.616 124.441 122.820 0.007 0.000 1.975 132 A HA 0.149 4.469 4.320 0.000 0.000 0.215 132 A C 2.046 179.632 177.584 0.003 0.000 1.170 132 A CA 1.210 53.250 52.037 0.004 0.000 0.656 132 A CB -0.627 18.374 19.000 0.003 0.000 0.821 132 A HN 0.574 nan 8.150 nan 0.000 0.449 133 E N -0.128 120.074 120.200 0.004 0.000 2.204 133 E HA -0.087 4.263 4.350 0.000 0.000 0.194 133 E C 1.682 178.284 176.600 0.003 0.000 0.989 133 E CA 1.228 57.630 56.400 0.003 0.000 0.824 133 E CB -0.211 29.492 29.700 0.004 0.000 0.756 133 E HN 0.237 nan 8.360 nan 0.000 0.477 134 V N 1.066 120.983 119.914 0.004 0.000 2.307 134 V HA -0.194 3.926 4.120 0.000 0.000 0.245 134 V C 2.208 178.304 176.094 0.003 0.000 1.045 134 V CA 1.916 64.218 62.300 0.003 0.000 1.024 134 V CB -0.441 31.385 31.823 0.004 0.000 0.651 134 V HN 0.284 nan 8.190 nan 0.000 0.449 135 E N -0.036 120.165 120.200 0.003 0.000 2.118 135 E HA -0.214 4.136 4.350 0.000 0.000 0.195 135 E C 2.355 178.956 176.600 0.001 0.000 0.992 135 E CA 1.124 57.525 56.400 0.002 0.000 0.804 135 E CB -0.240 29.462 29.700 0.002 0.000 0.741 135 E HN 0.515 nan 8.360 nan 0.000 0.458 136 R N 0.167 120.668 120.500 0.001 0.000 2.088 136 R HA -0.080 4.260 4.340 0.000 0.000 0.232 136 R C 2.665 178.965 176.300 0.001 0.000 1.136 136 R CA 1.242 57.343 56.100 0.001 0.000 0.926 136 R CB -0.439 29.861 30.300 0.001 0.000 0.837 136 R HN 0.123 nan 8.270 nan 0.000 0.429 137 L N 0.113 121.337 121.223 0.001 0.000 2.131 137 L HA -0.186 4.154 4.340 0.000 0.000 0.210 137 L C 2.799 179.670 176.870 0.001 0.000 1.092 137 L CA 1.201 56.042 54.840 0.001 0.000 0.759 137 L CB -0.383 41.677 42.059 0.002 0.000 0.903 137 L HN 0.222 nan 8.230 nan 0.000 0.435 138 R N 0.331 120.832 120.500 0.001 0.000 2.070 138 R HA -0.156 4.184 4.340 0.000 0.000 0.232 138 R C 2.507 178.807 176.300 0.001 0.000 1.138 138 R CA 1.584 57.684 56.100 0.001 0.000 0.936 138 R CB -0.147 30.154 30.300 0.001 0.000 0.839 138 R HN 0.260 nan 8.270 nan 0.000 0.429 139 R N 0.247 120.748 120.500 0.001 0.000 2.119 139 R HA -0.220 4.120 4.340 0.000 0.000 0.246 139 R C 2.327 178.627 176.300 0.000 0.000 1.146 139 R CA 2.088 58.189 56.100 0.001 0.000 0.962 139 R CB -0.361 29.939 30.300 0.000 0.000 0.863 139 R HN 0.487 nan 8.270 nan 0.000 0.442 140 E N 0.695 120.895 120.200 0.000 0.000 2.208 140 E HA -0.184 4.166 4.350 0.000 0.000 0.193 140 E C 1.871 178.471 176.600 0.000 0.000 0.988 140 E CA 0.885 57.285 56.400 0.000 0.000 0.828 140 E CB -0.083 29.617 29.700 0.000 0.000 0.763 140 E HN 0.268 nan 8.360 nan 0.000 0.478 141 N N 0.468 119.168 118.700 0.001 0.000 2.106 141 N HA -0.201 4.539 4.740 0.000 0.000 0.188 141 N C 1.695 177.205 175.510 0.001 0.000 1.029 141 N CA 1.336 54.386 53.050 0.001 0.000 0.848 141 N CB -0.078 38.409 38.487 0.001 0.000 1.007 141 N HN 0.244 nan 8.380 nan 0.000 0.423 142 Q N 0.522 120.322 119.800 0.001 0.000 2.170 142 Q HA -0.036 4.304 4.340 0.000 0.000 0.203 142 Q C 2.335 178.335 176.000 0.000 0.000 0.976 142 Q CA 0.647 56.450 55.803 0.000 0.000 0.858 142 Q CB -0.393 28.346 28.738 0.001 0.000 0.907 142 Q HN 0.280 nan 8.270 nan 0.000 0.433 143 V N 1.540 121.454 119.914 0.000 0.000 2.223 143 V HA -0.276 3.844 4.120 0.000 0.000 0.244 143 V C 2.488 178.582 176.094 0.000 0.000 1.045 143 V CA 1.677 63.977 62.300 0.000 0.000 1.000 143 V CB -0.719 31.104 31.823 0.000 0.000 0.635 143 V HN 0.251 nan 8.190 nan 0.000 0.445 144 L N -0.201 121.023 121.223 0.000 0.000 2.043 144 L HA -0.220 4.120 4.340 0.000 0.000 0.212 144 L C 2.600 179.470 176.870 0.000 0.000 1.075 144 L CA 1.843 56.683 54.840 0.000 0.000 0.752 144 L CB -0.692 41.367 42.059 0.000 0.000 0.891 144 L HN 0.276 nan 8.230 nan 0.000 0.432 145 S N -1.084 114.617 115.700 0.000 0.000 2.400 145 S HA -0.152 4.318 4.470 0.000 0.000 0.232 145 S C 1.866 176.466 174.600 0.000 0.000 1.025 145 S CA 1.180 59.380 58.200 0.000 0.000 0.993 145 S CB -0.063 63.138 63.200 0.000 0.000 0.808 145 S HN 0.244 nan 8.310 nan 0.000 0.478 146 V N 0.925 120.839 119.914 0.000 0.000 2.725 146 V HA 0.082 4.202 4.120 0.000 0.000 0.247 146 V C 2.103 178.197 176.094 0.000 0.000 1.058 146 V CA 0.953 63.254 62.300 0.000 0.000 1.080 146 V CB -0.249 31.574 31.823 0.000 0.000 0.713 146 V HN 0.315 nan 8.190 nan 0.000 0.465 147 R N -0.392 120.108 120.500 0.000 0.000 2.152 147 R HA -0.083 4.257 4.340 0.000 0.000 0.232 147 R C 2.105 178.405 176.300 0.000 0.000 1.117 147 R CA 1.379 57.479 56.100 0.000 0.000 0.981 147 R CB -0.183 30.117 30.300 0.000 0.000 0.870 147 R HN 0.386 nan 8.270 nan 0.000 0.451 148 I N 0.391 120.961 120.570 0.000 0.000 2.133 148 I HA -0.192 3.978 4.170 0.000 0.000 0.238 148 I C 2.399 178.516 176.117 0.000 0.000 1.074 148 I CA 1.349 62.650 61.300 0.000 0.000 1.342 148 I CB -1.070 36.931 38.000 0.000 0.000 1.053 148 I HN 0.157 nan 8.210 nan 0.000 0.404 149 A N -0.080 122.740 122.820 0.000 0.000 2.076 149 A HA -0.172 4.148 4.320 0.000 0.000 0.220 149 A C 1.172 178.756 177.584 0.000 0.000 1.160 149 A CA 0.947 52.984 52.037 0.000 0.000 0.653 149 A CB -0.656 18.344 19.000 0.000 0.000 0.801 149 A HN 0.364 nan 8.150 nan 0.000 0.455 150 D N 0.000 120.400 120.400 0.000 0.000 6.856 150 D HA 0.000 4.640 4.640 0.000 0.000 0.175 150 D CA 0.000 54.000 54.000 0.000 0.000 0.868 150 D CB 0.000 40.800 40.800 0.000 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683