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 3gt9_1_A DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.531 174.900 -0.615 0.000 0.946 78 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 79 P HA 0.419 nan 4.420 nan 0.000 0.271 79 P C 0.882 177.925 177.300 -0.428 0.000 1.218 79 P CA 0.446 62.948 63.100 -0.997 0.000 0.780 79 P CB 1.471 33.007 31.700 -0.273 0.000 0.901 80 A N 2.637 125.248 122.820 -0.349 0.000 1.933 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 80 A C 0.799 178.367 177.584 -0.026 0.000 1.175 80 A CA 1.236 53.166 52.037 -0.178 0.000 0.628 80 A CB -0.739 18.187 19.000 -0.124 0.000 0.814 80 A HN 0.514 nan 8.150 nan 0.000 0.444 81 F N -0.271 119.682 119.950 0.005 0.000 2.660 81 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 81 F C -2.574 173.318 175.800 0.153 0.000 1.257 81 F CA -3.388 54.672 58.000 0.101 0.000 1.200 81 F CB 1.356 40.536 39.000 0.299 0.000 1.473 81 F HN -0.034 nan 8.300 nan 0.000 0.561 82 P HA -0.066 nan 4.420 nan 0.000 0.218 82 P C 1.789 179.153 177.300 0.106 0.000 1.148 82 P CA 1.521 64.756 63.100 0.224 0.000 0.822 82 P CB 0.181 31.958 31.700 0.128 0.000 0.784 83 G N -1.086 107.824 108.800 0.183 0.000 2.498 83 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 83 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 83 G C 1.168 175.854 174.900 -0.357 0.000 1.119 83 G CA 0.543 45.641 45.100 -0.004 0.000 0.766 83 G HN 0.183 nan 8.290 nan 0.000 0.552 84 M N 1.328 120.539 119.600 -0.648 0.000 2.560 84 M HA 0.237 4.717 4.480 -0.000 0.000 0.297 84 M C 2.147 177.986 176.300 -0.767 0.000 1.201 84 M CA -0.236 54.625 55.300 -0.732 0.000 0.973 84 M CB 0.501 32.453 32.600 -1.080 0.000 1.401 84 M HN 0.187 nan 8.290 nan 0.000 0.497 85 G N 0.142 108.500 108.800 -0.737 0.000 2.484 85 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 85 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 85 G C 0.796 175.261 174.900 -0.725 0.000 1.130 85 G CA 0.251 44.672 45.100 -1.130 0.000 0.784 85 G HN 0.477 nan 8.290 nan 0.000 0.543 86 S N 0.074 115.512 115.700 -0.436 0.000 2.474 86 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 86 S C 1.239 175.698 174.600 -0.235 0.000 1.227 86 S CA -0.152 57.893 58.200 -0.258 0.000 1.050 86 S CB 1.320 64.418 63.200 -0.170 0.000 0.939 86 S HN 0.471 nan 8.310 nan 0.000 0.490 87 E N 3.092 123.201 120.200 -0.151 0.000 2.085 87 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 87 E C 1.574 178.145 176.600 -0.049 0.000 0.994 87 E CA 1.584 57.936 56.400 -0.081 0.000 0.801 87 E CB -0.095 29.599 29.700 -0.009 0.000 0.743 87 E HN 0.862 nan 8.360 nan 0.000 0.453 88 E N 0.508 120.679 120.200 -0.048 0.000 2.077 88 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 88 E C 2.066 178.648 176.600 -0.029 0.000 0.989 88 E CA 1.150 57.534 56.400 -0.027 0.000 0.800 88 E CB -0.218 29.466 29.700 -0.027 0.000 0.746 88 E HN 0.332 nan 8.360 nan 0.000 0.452 89 L N -0.007 121.173 121.223 -0.071 0.000 2.046 89 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 89 L C 2.691 179.521 176.870 -0.067 0.000 1.077 89 L CA 1.397 56.184 54.840 -0.087 0.000 0.747 89 L CB -0.465 41.502 42.059 -0.154 0.000 0.896 89 L HN 0.135 nan 8.230 nan 0.000 0.432 90 R N -0.237 120.225 120.500 -0.063 0.000 2.081 90 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 90 R C 2.216 178.634 176.300 0.197 0.000 1.131 90 R CA 1.267 57.397 56.100 0.049 0.000 0.960 90 R CB -0.588 29.755 30.300 0.070 0.000 0.856 90 R HN 0.186 nan 8.270 nan 0.000 0.436 91 L N 0.981 122.295 121.223 0.151 0.000 2.046 91 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 91 L C 2.260 179.266 176.870 0.227 0.000 1.077 91 L CA 1.903 56.860 54.840 0.196 0.000 0.747 91 L CB -0.731 41.363 42.059 0.059 0.000 0.896 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 A N -0.997 121.903 122.820 0.133 0.000 1.978 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 92 A C 2.451 180.164 177.584 0.215 0.000 1.170 92 A CA 1.835 53.957 52.037 0.141 0.000 0.636 92 A CB -1.072 17.968 19.000 0.066 0.000 0.810 92 A HN 0.676 nan 8.150 nan 0.000 0.448 93 S N -1.213 114.554 115.700 0.112 0.000 2.474 93 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 93 S C 1.047 175.576 174.600 -0.117 0.000 0.997 93 S CA 0.818 59.020 58.200 0.002 0.000 0.949 93 S CB -0.699 62.411 63.200 -0.150 0.000 0.766 93 S HN 0.379 nan 8.310 nan 0.000 0.517 94 F N 2.114 122.107 119.950 0.073 0.000 2.693 94 F HA 0.258 4.785 4.527 -0.000 0.000 0.303 94 F C 1.554 177.385 175.800 0.050 0.000 1.143 94 F CA -1.065 56.926 58.000 -0.016 0.000 1.389 94 F CB -0.831 38.032 39.000 -0.229 0.000 1.060 94 F HN 0.360 nan 8.300 nan 0.000 0.535 95 Y N 0.062 120.488 120.300 0.210 0.000 2.315 95 Y HA -0.191 4.358 4.550 -0.000 0.000 0.288 95 Y C 1.303 177.309 175.900 0.176 0.000 1.154 95 Y CA 1.298 59.493 58.100 0.158 0.000 1.229 95 Y CB -0.894 37.625 38.460 0.098 0.000 0.980 95 Y HN 0.182 nan 8.280 nan 0.000 0.540 96 D N -1.496 118.706 120.400 -0.330 0.000 2.501 96 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 96 D C -0.037 176.294 176.300 0.050 0.000 1.198 96 D CA -0.667 53.248 54.000 -0.142 0.000 0.830 96 D CB -1.089 39.500 40.800 -0.351 0.000 1.014 96 D HN 0.567 nan 8.370 nan 0.000 0.496 97 W N 3.139 124.350 121.300 -0.148 0.000 2.322 97 W HA 0.104 4.764 4.660 -0.000 0.000 0.328 97 W C -1.717 174.726 176.519 -0.126 0.000 1.395 97 W CA -1.338 55.858 57.345 -0.249 0.000 1.267 97 W CB 1.053 30.437 29.460 -0.126 0.000 1.259 97 W HN -0.006 nan 8.180 nan 0.000 0.560 98 P HA 0.013 nan 4.420 nan 0.000 0.249 98 P C 0.350 177.313 177.300 -0.561 0.000 1.229 98 P CA 0.781 63.581 63.100 -0.501 0.000 0.788 98 P CB 0.362 31.809 31.700 -0.422 0.000 1.072 99 L N -0.561 120.097 121.223 -0.941 0.000 3.186 99 L HA 0.232 4.572 4.340 -0.000 0.000 0.292 99 L C 1.356 178.217 176.870 -0.015 0.000 1.303 99 L CA -0.102 54.459 54.840 -0.465 0.000 0.940 99 L CB 0.122 41.886 42.059 -0.492 0.000 1.358 99 L HN -0.248 nan 8.230 nan 0.000 0.581 100 T N 0.482 115.082 114.554 0.078 0.000 2.684 100 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 100 T C 2.040 176.794 174.700 0.091 0.000 1.036 100 T CA 2.046 64.263 62.100 0.195 0.000 1.148 100 T CB 0.134 69.076 68.868 0.124 0.000 0.863 100 T HN 0.546 nan 8.240 nan 0.000 0.436 101 A N 1.075 123.921 122.820 0.045 0.000 1.969 101 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 101 A C 2.193 179.799 177.584 0.036 0.000 1.169 101 A CA 1.503 53.557 52.037 0.029 0.000 0.635 101 A CB -0.375 18.635 19.000 0.016 0.000 0.810 101 A HN 0.450 nan 8.150 nan 0.000 0.445 102 E N -1.066 119.161 120.200 0.045 0.000 2.076 102 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 102 E C -0.201 176.450 176.600 0.085 0.000 0.979 102 E CA 0.962 57.397 56.400 0.058 0.000 0.807 102 E CB 0.190 29.917 29.700 0.045 0.000 0.761 102 E HN 0.237 nan 8.360 nan 0.000 0.454 103 V N 2.209 122.191 119.914 0.113 0.000 2.498 103 V HA 0.260 4.380 4.120 -0.000 0.000 0.283 103 V C -2.647 173.411 176.094 -0.059 0.000 1.015 103 V CA -1.994 60.330 62.300 0.039 0.000 0.867 103 V CB 1.543 33.373 31.823 0.011 0.000 1.025 103 V HN -0.044 nan 8.190 nan 0.000 0.441 104 P HA 0.155 nan 4.420 nan 0.000 0.263 104 P C -2.039 174.948 177.300 -0.522 0.000 1.195 104 P CA -0.975 61.992 63.100 -0.221 0.000 0.762 104 P CB 0.464 32.075 31.700 -0.149 0.000 0.799 105 P HA -0.228 nan 4.420 nan 0.000 0.217 105 P C 1.195 178.041 177.300 -0.757 0.000 1.151 105 P CA 1.568 63.990 63.100 -1.130 0.000 0.849 105 P CB 0.041 31.321 31.700 -0.700 0.000 0.787 106 E N -0.784 119.176 120.200 -0.400 0.000 2.085 106 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 106 E C 2.002 178.457 176.600 -0.241 0.000 0.994 106 E CA 1.052 57.306 56.400 -0.242 0.000 0.801 106 E CB -0.991 28.628 29.700 -0.135 0.000 0.743 106 E HN 0.233 nan 8.360 nan 0.000 0.453 107 L N -0.179 120.884 121.223 -0.267 0.000 2.072 107 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 107 L C 2.261 178.948 176.870 -0.304 0.000 1.079 107 L CA 0.624 55.335 54.840 -0.216 0.000 0.752 107 L CB -0.339 41.632 42.059 -0.146 0.000 0.906 107 L HN 0.156 nan 8.230 nan 0.000 0.436 108 L N -0.182 120.748 121.223 -0.488 0.000 1.989 108 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 108 L C 2.898 179.640 176.870 -0.212 0.000 1.071 108 L CA 1.442 56.006 54.840 -0.461 0.000 0.749 108 L CB -0.740 40.671 42.059 -1.080 0.000 0.890 108 L HN 0.233 nan 8.230 nan 0.000 0.431 109 A N -0.169 122.470 122.820 -0.302 0.000 1.902 109 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 109 A C 2.514 180.064 177.584 -0.056 0.000 1.181 109 A CA 1.773 53.777 52.037 -0.054 0.000 0.623 109 A CB -0.836 18.141 19.000 -0.039 0.000 0.818 109 A HN 0.416 nan 8.150 nan 0.000 0.443 110 A N -0.289 122.470 122.820 -0.103 0.000 1.940 110 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 110 A C 2.234 179.719 177.584 -0.165 0.000 1.176 110 A CA 1.858 53.878 52.037 -0.028 0.000 0.631 110 A CB -0.779 18.225 19.000 0.006 0.000 0.814 110 A HN 1.153 nan 8.150 nan 0.000 0.446 111 A N -1.941 120.531 122.820 -0.580 0.000 2.259 111 A HA 0.423 4.743 4.320 -0.000 0.000 0.208 111 A C 1.690 178.942 177.584 -0.554 0.000 1.201 111 A CA 1.146 52.394 52.037 -1.314 0.000 0.824 111 A CB -0.963 17.426 19.000 -1.019 0.000 0.838 111 A HN 1.867 nan 8.150 nan 0.000 0.485 112 G N -2.079 106.635 108.800 -0.145 0.000 2.176 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 112 G C -0.089 174.728 174.900 -0.138 0.000 0.986 112 G CA 0.023 45.065 45.100 -0.097 0.000 0.643 112 G HN 0.313 nan 8.290 nan 0.000 0.522 113 F N 1.198 121.184 119.950 0.061 0.000 2.385 113 F HA 0.717 5.244 4.527 -0.000 0.000 0.336 113 F C 0.683 176.566 175.800 0.139 0.000 1.100 113 F CA -1.326 56.673 58.000 -0.000 0.000 1.116 113 F CB 0.777 39.752 39.000 -0.042 0.000 1.166 113 F HN 0.196 nan 8.300 nan 0.000 0.511 114 F N -0.595 119.473 119.950 0.197 0.000 2.556 114 F HA 0.491 5.018 4.527 -0.000 0.000 0.327 114 F C -0.422 175.198 175.800 -0.300 0.000 1.059 114 F CA -1.290 56.643 58.000 -0.113 0.000 0.953 114 F CB 0.770 39.669 39.000 -0.168 0.000 1.227 114 F HN 0.513 nan 8.300 nan 0.000 0.478 115 H N 1.141 119.739 119.070 -0.787 0.000 2.646 115 H HA 0.137 4.693 4.556 -0.000 0.000 0.325 115 H C 0.902 176.152 175.328 -0.130 0.000 1.075 115 H CA 0.280 55.956 56.048 -0.619 0.000 1.421 115 H CB 1.775 30.981 29.762 -0.927 0.000 1.461 115 H HN 0.997 nan 8.280 nan 0.000 0.525 116 T N 1.037 115.468 114.554 -0.206 0.000 2.951 116 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 116 T C 1.538 175.910 174.700 -0.548 0.000 1.073 116 T CA 0.913 62.885 62.100 -0.213 0.000 1.134 116 T CB 0.084 68.879 68.868 -0.123 0.000 0.884 116 T HN 0.883 nan 8.240 nan 0.000 0.479 117 G N 0.598 108.756 108.800 -1.070 0.000 2.254 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 117 G C -0.033 174.583 174.900 -0.473 0.000 1.003 117 G CA -0.024 44.541 45.100 -0.891 0.000 0.622 117 G HN 0.775 nan 8.290 nan 0.000 0.507 118 H N 1.433 120.376 119.070 -0.212 0.000 2.594 118 H HA 0.545 5.101 4.556 -0.000 0.000 0.304 118 H C 0.992 176.340 175.328 0.032 0.000 1.068 118 H CA -0.418 55.595 56.048 -0.058 0.000 1.308 118 H CB 0.928 30.669 29.762 -0.034 0.000 1.409 118 H HN 0.425 nan 8.280 nan 0.000 0.460 119 Q N 1.195 121.093 119.800 0.163 0.000 1.669 119 Q HA -0.299 4.041 4.340 -0.000 0.000 0.383 119 Q C 0.494 176.576 176.000 0.137 0.000 0.879 119 Q CA 1.895 57.757 55.803 0.099 0.000 0.787 119 Q CB -0.643 28.135 28.738 0.066 0.000 3.896 119 Q HN 0.935 nan 8.270 nan 0.000 0.687 120 D N 0.200 120.647 120.400 0.078 0.000 2.525 120 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 120 D C -0.781 175.800 176.300 0.468 0.000 1.202 120 D CA -0.102 53.928 54.000 0.050 0.000 0.828 120 D CB -0.038 40.686 40.800 -0.128 0.000 1.008 120 D HN 0.262 nan 8.370 nan 0.000 0.493 121 K N 0.484 121.122 120.400 0.396 0.000 2.322 121 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 121 K C 0.200 176.998 176.600 0.331 0.000 1.042 121 K CA -0.536 55.938 56.287 0.312 0.000 0.958 121 K CB 1.912 34.511 32.500 0.166 0.000 0.984 121 K HN 0.125 nan 8.250 nan 0.000 0.473 122 V N 0.110 120.161 119.914 0.229 0.000 3.126 122 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 122 V C -0.816 175.181 176.094 -0.162 0.000 1.138 122 V CA -1.137 61.167 62.300 0.007 0.000 1.034 122 V CB 2.066 33.885 31.823 -0.007 0.000 1.075 122 V HN 0.839 nan 8.190 nan 0.000 0.442 123 R N 0.732 120.959 120.500 -0.454 0.000 2.651 123 R HA 0.624 4.964 4.340 -0.000 0.000 0.278 123 R C -1.256 174.804 176.300 -0.401 0.000 1.010 123 R CA -0.393 55.400 56.100 -0.511 0.000 0.896 123 R CB 1.857 31.643 30.300 -0.857 0.000 1.211 123 R HN 1.160 nan 8.270 nan 0.000 0.456 124 C N 5.538 124.757 119.300 -0.136 0.000 2.514 124 C HA 0.253 4.713 4.460 -0.000 0.000 0.392 124 C C 1.913 176.949 174.990 0.075 0.000 1.294 124 C CA -0.579 58.338 59.018 -0.169 0.000 1.957 124 C CB -0.838 26.716 27.740 -0.309 0.000 2.541 124 C HN 0.894 nan 8.230 nan 0.000 0.569 125 F N 4.196 124.227 119.950 0.136 0.000 2.293 125 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 125 F C 1.337 177.286 175.800 0.248 0.000 1.086 125 F CA 1.034 59.203 58.000 0.281 0.000 1.375 125 F CB -0.818 38.201 39.000 0.032 0.000 1.045 125 F HN 0.581 nan 8.300 nan 0.000 0.516 126 F N 1.401 120.754 119.950 -0.995 0.000 2.164 126 F HA -0.002 4.525 4.527 -0.000 0.000 0.287 126 F C 2.570 178.257 175.800 -0.187 0.000 1.086 126 F CA 1.331 58.883 58.000 -0.747 0.000 1.249 126 F CB -0.661 37.818 39.000 -0.869 0.000 1.059 126 F HN 0.205 nan 8.300 nan 0.000 0.490 127 C N -2.129 117.276 119.300 0.175 0.000 2.673 127 C HA 0.194 4.654 4.460 -0.000 0.000 0.264 127 C C 1.172 176.227 174.990 0.108 0.000 1.304 127 C CA -0.231 58.883 59.018 0.161 0.000 1.727 127 C CB -1.756 26.094 27.740 0.182 0.000 1.932 127 C HN 0.646 nan 8.230 nan 0.000 0.563 128 Y N 1.341 121.594 120.300 -0.079 0.000 4.490 128 Y HA -0.137 4.413 4.550 -0.000 0.000 0.233 128 Y C 0.963 176.747 175.900 -0.193 0.000 1.101 128 Y CA 0.521 58.589 58.100 -0.053 0.000 2.010 128 Y CB -1.479 36.985 38.460 0.006 0.000 1.622 128 Y HN 0.629 nan 8.280 nan 0.000 0.675 129 G N 0.832 109.355 108.800 -0.461 0.000 2.378 129 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 129 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 129 G C 0.570 175.174 174.900 -0.493 0.000 1.270 129 G CA 0.170 44.648 45.100 -1.037 0.000 0.876 129 G HN 0.770 nan 8.290 nan 0.000 0.521 130 G N 0.496 109.213 108.800 -0.139 0.000 2.371 130 G HA2 0.601 4.561 3.960 -0.000 0.000 0.326 130 G HA3 0.601 4.561 3.960 -0.000 0.000 0.326 130 G C -0.688 174.267 174.900 0.092 0.000 1.127 130 G CA -0.634 44.448 45.100 -0.031 0.000 0.885 130 G HN 0.617 nan 8.290 nan 0.000 0.477 131 L N 1.049 122.280 121.223 0.014 0.000 2.431 131 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 131 L C -0.049 176.792 176.870 -0.048 0.000 0.978 131 L CA -0.813 53.934 54.840 -0.155 0.000 0.822 131 L CB 2.464 44.332 42.059 -0.319 0.000 1.310 131 L HN 0.845 nan 8.230 nan 0.000 0.409 132 Q N -0.111 119.553 119.800 -0.227 0.000 2.857 132 Q HA 0.569 4.909 4.340 -0.000 0.000 0.319 132 Q C -0.524 175.349 176.000 -0.211 0.000 0.963 132 Q CA -0.925 54.852 55.803 -0.044 0.000 0.770 132 Q CB 1.808 30.548 28.738 0.002 0.000 1.492 132 Q HN 0.413 nan 8.270 nan 0.000 0.493 133 S N -0.775 114.914 115.700 -0.018 0.000 3.631 133 S HA -0.161 4.309 4.470 -0.000 0.000 0.366 133 S C -1.035 173.533 174.600 -0.053 0.000 0.993 133 S CA 0.748 58.925 58.200 -0.039 0.000 1.167 133 S CB -1.626 61.517 63.200 -0.095 0.000 0.909 133 S HN 0.452 nan 8.310 nan 0.000 0.478 134 W N 2.249 123.547 121.300 -0.003 0.000 2.210 134 W HA 0.384 5.044 4.660 -0.000 0.000 0.330 134 W C 0.829 177.358 176.519 0.017 0.000 1.334 134 W CA -0.245 57.119 57.345 0.031 0.000 1.227 134 W CB 0.451 29.973 29.460 0.104 0.000 1.178 134 W HN 0.003 nan 8.180 nan 0.000 0.560 135 K N 3.332 123.868 120.400 0.226 0.000 2.098 135 K HA 0.317 4.637 4.320 -0.000 0.000 0.258 135 K C 0.215 176.920 176.600 0.174 0.000 0.973 135 K CA -1.170 55.205 56.287 0.146 0.000 0.898 135 K CB 1.088 33.641 32.500 0.087 0.000 1.057 135 K HN 0.583 nan 8.250 nan 0.000 0.447 136 R N -0.440 120.128 120.500 0.114 0.000 2.538 136 R HA 0.144 4.484 4.340 -0.000 0.000 0.282 136 R C 0.659 177.023 176.300 0.107 0.000 1.009 136 R CA 0.913 57.073 56.100 0.100 0.000 1.063 136 R CB -0.322 30.014 30.300 0.061 0.000 0.945 136 R HN 0.797 nan 8.270 nan 0.000 0.414 137 G N 1.557 110.424 108.800 0.112 0.000 2.179 137 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 137 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 137 G C -0.406 174.581 174.900 0.146 0.000 0.977 137 G CA 0.306 45.471 45.100 0.107 0.000 0.641 137 G HN 0.762 nan 8.290 nan 0.000 0.533 138 D N 0.978 121.503 120.400 0.208 0.000 2.525 138 D HA 0.375 5.015 4.640 -0.000 0.000 0.235 138 D C 0.253 176.736 176.300 0.304 0.000 1.137 138 D CA 0.490 54.659 54.000 0.282 0.000 0.868 138 D CB 0.873 41.946 40.800 0.455 0.000 1.180 138 D HN 0.365 nan 8.370 nan 0.000 0.465 139 D N 2.332 122.904 120.400 0.287 0.000 2.317 139 D HA 0.221 4.861 4.640 -0.000 0.000 0.234 139 D C -1.803 174.740 176.300 0.405 0.000 1.112 139 D CA -1.934 52.240 54.000 0.289 0.000 0.840 139 D CB 1.500 42.456 40.800 0.261 0.000 1.078 139 D HN -0.041 nan 8.370 nan 0.000 0.486 140 P HA -0.140 nan 4.420 nan 0.000 0.215 140 P C 0.944 178.606 177.300 0.604 0.000 1.157 140 P CA 1.256 64.635 63.100 0.466 0.000 0.874 140 P CB 0.048 31.835 31.700 0.144 0.000 0.790 141 W N -0.544 121.027 121.300 0.452 0.000 2.358 141 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 141 W C 2.488 179.304 176.519 0.496 0.000 1.208 141 W CA 1.309 58.910 57.345 0.428 0.000 1.274 141 W CB -1.214 28.369 29.460 0.206 0.000 1.138 141 W HN -0.083 nan 8.180 nan 0.000 0.515 142 T N 0.125 115.069 114.554 0.651 0.000 2.708 142 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 142 T C 1.456 176.337 174.700 0.301 0.000 1.037 142 T CA 1.521 63.852 62.100 0.384 0.000 1.146 142 T CB -0.314 68.692 68.868 0.231 0.000 0.865 142 T HN 0.065 nan 8.240 nan 0.000 0.435 143 E N 0.474 120.899 120.200 0.375 0.000 2.106 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 143 E C 1.956 178.863 176.600 0.511 0.000 0.984 143 E CA 1.055 57.659 56.400 0.339 0.000 0.806 143 E CB -0.464 29.383 29.700 0.245 0.000 0.750 143 E HN 0.689 nan 8.360 nan 0.000 0.458 144 H N 0.228 119.681 119.070 0.640 0.000 2.319 144 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 144 H C 1.987 177.638 175.328 0.537 0.000 1.092 144 H CA 1.482 57.991 56.048 0.767 0.000 1.302 144 H CB 0.228 30.443 29.762 0.754 0.000 1.373 144 H HN 0.195 nan 8.280 nan 0.000 0.497 145 A N 0.621 123.790 122.820 0.580 0.000 1.929 145 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 145 A C 2.212 179.905 177.584 0.182 0.000 1.176 145 A CA 1.423 53.679 52.037 0.365 0.000 0.628 145 A CB -0.402 18.766 19.000 0.281 0.000 0.816 145 A HN 0.433 nan 8.150 nan 0.000 0.444 146 K N -1.357 119.009 120.400 -0.056 0.000 2.026 146 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 146 K C 1.704 178.064 176.600 -0.400 0.000 1.048 146 K CA 1.959 57.995 56.287 -0.419 0.000 0.929 146 K CB -0.275 31.824 32.500 -0.668 0.000 0.713 146 K HN 0.671 nan 8.250 nan 0.000 0.439 147 W N -0.945 120.239 121.300 -0.193 0.000 2.630 147 W HA 0.162 4.822 4.660 -0.000 0.000 0.271 147 W C 0.130 176.294 176.519 -0.591 0.000 1.244 147 W CA -0.549 56.460 57.345 -0.560 0.000 1.353 147 W CB 0.471 29.282 29.460 -1.082 0.000 1.080 147 W HN -0.097 nan 8.180 nan 0.000 0.594 148 F N 0.737 120.973 119.950 0.476 0.000 2.542 148 F HA 0.339 4.865 4.527 -0.000 0.000 0.323 148 F C -1.787 174.212 175.800 0.333 0.000 1.411 148 F CA -2.909 55.331 58.000 0.401 0.000 1.124 148 F CB -0.124 39.158 39.000 0.470 0.000 1.331 148 F HN -0.265 nan 8.300 nan 0.000 0.560 149 P HA -0.059 nan 4.420 nan 0.000 0.225 149 P C 1.498 178.895 177.300 0.161 0.000 1.148 149 P CA 1.064 64.299 63.100 0.224 0.000 0.779 149 P CB 0.333 32.056 31.700 0.039 0.000 0.780 150 G N -0.761 108.154 108.800 0.191 0.000 2.985 150 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 150 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 150 G C 0.300 175.296 174.900 0.160 0.000 1.165 150 G CA -0.178 45.009 45.100 0.145 0.000 0.776 150 G HN 0.369 nan 8.290 nan 0.000 0.541 151 C N 1.416 120.842 119.300 0.210 0.000 2.633 151 C HA 0.220 4.680 4.460 -0.000 0.000 0.415 151 C C 1.916 176.904 174.990 -0.003 0.000 1.393 151 C CA -0.351 58.775 59.018 0.179 0.000 1.700 151 C CB 0.429 28.326 27.740 0.262 0.000 2.541 151 C HN 0.514 nan 8.230 nan 0.000 0.603 152 Q N 3.745 123.471 119.800 -0.124 0.000 2.245 152 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 152 Q C 1.629 177.328 176.000 -0.501 0.000 0.955 152 Q CA 1.267 56.890 55.803 -0.299 0.000 0.870 152 Q CB -0.370 28.229 28.738 -0.232 0.000 0.945 152 Q HN 0.986 nan 8.270 nan 0.000 0.461 153 F N 1.605 120.996 119.950 -0.932 0.000 2.102 153 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 153 F C 1.997 177.665 175.800 -0.220 0.000 1.105 153 F CA 0.989 58.654 58.000 -0.559 0.000 1.239 153 F CB -0.337 38.380 39.000 -0.471 0.000 0.991 153 F HN 0.105 nan 8.300 nan 0.000 0.474 154 L N 0.233 121.302 121.223 -0.257 0.000 2.012 154 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 154 L C 2.240 178.897 176.870 -0.355 0.000 1.073 154 L CA 1.940 56.604 54.840 -0.294 0.000 0.748 154 L CB -1.253 40.680 42.059 -0.211 0.000 0.891 154 L HN 0.339 nan 8.230 nan 0.000 0.431 155 L N -0.046 121.033 121.223 -0.240 0.000 2.017 155 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 155 L C 2.774 179.492 176.870 -0.253 0.000 1.073 155 L CA 2.228 56.952 54.840 -0.195 0.000 0.745 155 L CB -0.824 41.162 42.059 -0.122 0.000 0.894 155 L HN 0.414 nan 8.230 nan 0.000 0.432 156 R N -1.175 119.154 120.500 -0.284 0.000 2.096 156 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 156 R C 2.126 178.227 176.300 -0.332 0.000 1.127 156 R CA 1.698 57.644 56.100 -0.257 0.000 0.968 156 R CB -0.148 30.024 30.300 -0.213 0.000 0.861 156 R HN 0.481 nan 8.270 nan 0.000 0.440 157 S N 0.000 115.388 115.700 -0.520 0.000 2.377 157 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 157 S C 1.425 175.635 174.600 -0.650 0.000 1.030 157 S CA 0.794 58.634 58.200 -0.600 0.000 0.970 157 S CB 0.175 62.878 63.200 -0.828 0.000 0.830 157 S HN 0.238 nan 8.310 nan 0.000 0.473 158 K N 0.334 120.291 120.400 -0.738 0.000 2.391 158 K HA 0.345 4.665 4.320 -0.000 0.000 0.197 158 K C 0.939 177.305 176.600 -0.390 0.000 1.087 158 K CA 0.558 56.383 56.287 -0.770 0.000 1.012 158 K CB 0.325 32.124 32.500 -1.167 0.000 0.925 158 K HN 0.392 nan 8.250 nan 0.000 0.547 159 G N 1.903 110.544 108.800 -0.265 0.000 2.730 159 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 159 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 159 G C 0.270 175.140 174.900 -0.051 0.000 1.343 159 G CA 0.038 45.057 45.100 -0.136 0.000 0.826 159 G HN 0.119 nan 8.290 nan 0.000 0.582 160 Q N -0.137 119.642 119.800 -0.035 0.000 2.119 160 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 160 Q C 2.432 178.440 176.000 0.013 0.000 0.972 160 Q CA 2.683 58.480 55.803 -0.009 0.000 0.847 160 Q CB -0.188 28.539 28.738 -0.019 0.000 0.903 160 Q HN 0.791 nan 8.270 nan 0.000 0.433 161 E N -1.054 119.152 120.200 0.009 0.000 2.058 161 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 161 E C 1.718 178.336 176.600 0.028 0.000 0.997 161 E CA 1.321 57.728 56.400 0.012 0.000 0.801 161 E CB -0.360 29.343 29.700 0.006 0.000 0.746 161 E HN 0.465 nan 8.360 nan 0.000 0.450 162 Y N 1.474 121.730 120.300 -0.074 0.000 2.128 162 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 162 Y C 2.026 177.904 175.900 -0.036 0.000 1.154 162 Y CA 1.634 59.687 58.100 -0.079 0.000 1.149 162 Y CB -0.162 38.210 38.460 -0.147 0.000 0.976 162 Y HN -0.054 nan 8.280 nan 0.000 0.505 163 I N 0.178 120.789 120.570 0.068 0.000 2.179 163 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 163 I C 1.908 178.084 176.117 0.098 0.000 1.088 163 I CA 1.418 62.762 61.300 0.074 0.000 1.357 163 I CB -0.572 37.504 38.000 0.126 0.000 1.051 163 I HN 0.275 nan 8.210 nan 0.000 0.409 164 N N 1.207 119.934 118.700 0.046 0.000 2.166 164 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 164 N C 1.538 177.058 175.510 0.016 0.000 1.019 164 N CA 1.215 54.293 53.050 0.046 0.000 0.856 164 N CB -0.599 37.889 38.487 0.002 0.000 0.993 164 N HN 0.342 nan 8.380 nan 0.000 0.426 165 N N 0.771 119.429 118.700 -0.071 0.000 2.309 165 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 165 N C 1.659 177.058 175.510 -0.184 0.000 1.018 165 N CA 0.340 53.319 53.050 -0.118 0.000 0.876 165 N CB -0.081 38.323 38.487 -0.138 0.000 0.972 165 N HN 0.360 nan 8.380 nan 0.000 0.434 166 I N -0.156 120.246 120.570 -0.281 0.000 2.676 166 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 166 I C 0.207 176.025 176.117 -0.497 0.000 1.194 166 I CA 0.706 61.756 61.300 -0.416 0.000 1.473 166 I CB -0.101 37.579 38.000 -0.534 0.000 1.096 166 I HN 0.117 nan 8.210 nan 0.000 0.443 167 H N 0.000 118.982 119.070 -0.147 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 167 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496