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 2i3h_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 0.000 174.568 174.900 -0.553 0.000 0.946 78 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 79 P HA 0.416 nan 4.420 nan 0.000 0.271 79 P C 0.929 177.968 177.300 -0.435 0.000 1.218 79 P CA 0.353 62.855 63.100 -0.998 0.000 0.780 79 P CB 1.430 32.971 31.700 -0.265 0.000 0.901 80 A N 2.661 125.261 122.820 -0.367 0.000 1.933 80 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 80 A C 0.778 178.350 177.584 -0.020 0.000 1.175 80 A CA 1.247 53.177 52.037 -0.180 0.000 0.628 80 A CB -0.717 18.212 19.000 -0.118 0.000 0.814 80 A HN 0.522 nan 8.150 nan 0.000 0.444 81 F N -0.167 119.777 119.950 -0.010 0.000 2.769 81 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 81 F C -2.607 173.281 175.800 0.146 0.000 1.285 81 F CA -3.395 54.663 58.000 0.095 0.000 1.199 81 F CB 1.295 40.479 39.000 0.307 0.000 1.558 81 F HN -0.032 nan 8.300 nan 0.000 0.583 82 P HA -0.067 nan 4.420 nan 0.000 0.219 82 P C 1.770 179.075 177.300 0.009 0.000 1.146 82 P CA 1.546 64.744 63.100 0.164 0.000 0.808 82 P CB 0.147 31.910 31.700 0.104 0.000 0.779 83 G N -1.134 107.686 108.800 0.032 0.000 2.498 83 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 83 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 83 G C 1.183 175.783 174.900 -0.500 0.000 1.119 83 G CA 0.486 45.498 45.100 -0.147 0.000 0.766 83 G HN 0.172 nan 8.290 nan 0.000 0.552 84 M N 1.351 120.450 119.600 -0.835 0.000 2.560 84 M HA 0.241 4.720 4.480 -0.000 0.000 0.297 84 M C 2.142 177.955 176.300 -0.813 0.000 1.201 84 M CA -0.322 54.494 55.300 -0.807 0.000 0.973 84 M CB 0.446 32.389 32.600 -1.097 0.000 1.401 84 M HN 0.184 nan 8.290 nan 0.000 0.497 85 G N 0.056 108.367 108.800 -0.816 0.000 2.534 85 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 85 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 85 G C 0.776 175.212 174.900 -0.774 0.000 1.128 85 G CA 0.255 44.621 45.100 -1.224 0.000 0.784 85 G HN 0.475 nan 8.290 nan 0.000 0.542 86 S N -0.032 115.383 115.700 -0.475 0.000 2.465 86 S HA 0.184 4.654 4.470 -0.000 0.000 0.279 86 S C 1.183 175.638 174.600 -0.241 0.000 1.201 86 S CA -0.242 57.792 58.200 -0.276 0.000 1.053 86 S CB 1.442 64.531 63.200 -0.185 0.000 0.953 86 S HN 0.444 nan 8.310 nan 0.000 0.488 87 E N 3.214 123.322 120.200 -0.153 0.000 2.118 87 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 87 E C 1.636 178.208 176.600 -0.046 0.000 0.992 87 E CA 1.516 57.870 56.400 -0.077 0.000 0.804 87 E CB -0.076 29.620 29.700 -0.006 0.000 0.741 87 E HN 0.927 nan 8.360 nan 0.000 0.458 88 E N 0.184 120.355 120.200 -0.048 0.000 2.077 88 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 88 E C 2.211 178.794 176.600 -0.028 0.000 0.989 88 E CA 0.990 57.374 56.400 -0.027 0.000 0.800 88 E CB -0.020 29.663 29.700 -0.029 0.000 0.746 88 E HN 0.320 nan 8.360 nan 0.000 0.452 89 L N 0.224 121.403 121.223 -0.073 0.000 2.046 89 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 89 L C 2.752 179.585 176.870 -0.060 0.000 1.077 89 L CA 1.134 55.921 54.840 -0.088 0.000 0.747 89 L CB -0.461 41.501 42.059 -0.161 0.000 0.896 89 L HN 0.130 nan 8.230 nan 0.000 0.432 90 R N -0.239 120.230 120.500 -0.050 0.000 2.081 90 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 90 R C 2.215 178.645 176.300 0.216 0.000 1.131 90 R CA 1.203 57.346 56.100 0.070 0.000 0.960 90 R CB -0.546 29.810 30.300 0.094 0.000 0.856 90 R HN 0.184 nan 8.270 nan 0.000 0.436 91 L N 0.974 122.296 121.223 0.165 0.000 2.046 91 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 91 L C 2.256 179.271 176.870 0.241 0.000 1.077 91 L CA 1.891 56.857 54.840 0.210 0.000 0.747 91 L CB -0.727 41.373 42.059 0.069 0.000 0.896 91 L HN 0.129 nan 8.230 nan 0.000 0.432 92 A N -1.010 121.895 122.820 0.142 0.000 2.024 92 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 92 A C 2.450 180.158 177.584 0.207 0.000 1.164 92 A CA 1.811 53.934 52.037 0.145 0.000 0.643 92 A CB -1.055 17.986 19.000 0.069 0.000 0.806 92 A HN 0.677 nan 8.150 nan 0.000 0.451 93 S N -1.232 114.535 115.700 0.113 0.000 2.474 93 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 93 S C 1.078 175.612 174.600 -0.111 0.000 0.997 93 S CA 0.822 59.018 58.200 -0.006 0.000 0.949 93 S CB -0.692 62.423 63.200 -0.143 0.000 0.766 93 S HN 0.374 nan 8.310 nan 0.000 0.517 94 F N 2.204 122.218 119.950 0.106 0.000 2.693 94 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 94 F C 1.569 177.450 175.800 0.135 0.000 1.143 94 F CA -1.060 56.994 58.000 0.090 0.000 1.389 94 F CB -0.848 38.072 39.000 -0.133 0.000 1.060 94 F HN 0.365 nan 8.300 nan 0.000 0.535 95 Y N -1.186 119.261 120.300 0.245 0.000 2.256 95 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 95 Y C 1.243 177.268 175.900 0.208 0.000 1.155 95 Y CA 1.355 59.565 58.100 0.184 0.000 1.203 95 Y CB -0.615 37.908 38.460 0.104 0.000 0.980 95 Y HN 0.009 nan 8.280 nan 0.000 0.530 96 D N -0.216 120.048 120.400 -0.228 0.000 2.670 96 D HA -0.003 4.637 4.640 -0.000 0.000 0.255 96 D C -0.607 175.804 176.300 0.184 0.000 1.286 96 D CA -0.547 53.432 54.000 -0.036 0.000 0.830 96 D CB -0.475 40.191 40.800 -0.223 0.000 1.065 96 D HN 0.475 nan 8.370 nan 0.000 0.486 97 W N 2.255 123.611 121.300 0.093 0.000 2.322 97 W HA 0.097 4.757 4.660 -0.000 0.000 0.328 97 W C -1.648 174.876 176.519 0.008 0.000 1.395 97 W CA -1.213 56.158 57.345 0.044 0.000 1.267 97 W CB 1.050 30.562 29.460 0.088 0.000 1.259 97 W HN 0.114 nan 8.180 nan 0.000 0.560 98 P HA 0.001 nan 4.420 nan 0.000 0.249 98 P C 0.368 177.339 177.300 -0.549 0.000 1.229 98 P CA 0.836 63.663 63.100 -0.456 0.000 0.788 98 P CB 0.374 31.836 31.700 -0.396 0.000 1.072 99 L N -0.494 120.144 121.223 -0.975 0.000 3.083 99 L HA 0.240 4.580 4.340 -0.000 0.000 0.286 99 L C 1.416 178.276 176.870 -0.016 0.000 1.307 99 L CA -0.117 54.429 54.840 -0.490 0.000 0.897 99 L CB 0.122 41.868 42.059 -0.522 0.000 1.306 99 L HN -0.244 nan 8.230 nan 0.000 0.569 100 T N 0.487 115.093 114.554 0.086 0.000 2.652 100 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 100 T C 2.042 176.808 174.700 0.110 0.000 1.039 100 T CA 2.089 64.318 62.100 0.216 0.000 1.153 100 T CB 0.135 69.091 68.868 0.147 0.000 0.863 100 T HN 0.560 nan 8.240 nan 0.000 0.428 101 A N 1.107 123.962 122.820 0.058 0.000 1.930 101 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 101 A C 2.193 179.805 177.584 0.047 0.000 1.175 101 A CA 1.677 53.738 52.037 0.040 0.000 0.627 101 A CB -0.446 18.569 19.000 0.025 0.000 0.815 101 A HN 0.481 nan 8.150 nan 0.000 0.443 102 E N -1.024 119.209 120.200 0.055 0.000 2.072 102 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 102 E C -0.187 176.471 176.600 0.097 0.000 0.982 102 E CA 1.089 57.529 56.400 0.067 0.000 0.803 102 E CB 0.115 29.846 29.700 0.052 0.000 0.755 102 E HN 0.262 nan 8.360 nan 0.000 0.453 103 V N 2.076 122.066 119.914 0.127 0.000 2.498 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 103 V C -2.645 173.424 176.094 -0.043 0.000 1.015 103 V CA -1.996 60.334 62.300 0.051 0.000 0.867 103 V CB 1.551 33.384 31.823 0.017 0.000 1.025 103 V HN -0.043 nan 8.190 nan 0.000 0.441 104 P HA 0.178 nan 4.420 nan 0.000 0.267 104 P C -2.065 174.928 177.300 -0.511 0.000 1.205 104 P CA -1.099 61.878 63.100 -0.205 0.000 0.765 104 P CB 0.482 32.099 31.700 -0.137 0.000 0.828 105 P HA -0.225 nan 4.420 nan 0.000 0.217 105 P C 1.173 178.020 177.300 -0.755 0.000 1.151 105 P CA 1.558 63.971 63.100 -1.144 0.000 0.849 105 P CB 0.049 31.321 31.700 -0.713 0.000 0.787 106 E N -0.876 119.086 120.200 -0.396 0.000 2.077 106 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 106 E C 1.984 178.442 176.600 -0.236 0.000 0.989 106 E CA 1.001 57.258 56.400 -0.239 0.000 0.800 106 E CB -0.910 28.711 29.700 -0.131 0.000 0.746 106 E HN 0.231 nan 8.360 nan 0.000 0.452 107 L N -0.172 120.893 121.223 -0.263 0.000 2.072 107 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 107 L C 2.253 178.942 176.870 -0.301 0.000 1.079 107 L CA 0.632 55.343 54.840 -0.214 0.000 0.752 107 L CB -0.353 41.619 42.059 -0.145 0.000 0.906 107 L HN 0.166 nan 8.230 nan 0.000 0.436 108 L N -0.099 120.836 121.223 -0.480 0.000 2.012 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 108 L C 2.888 179.640 176.870 -0.197 0.000 1.073 108 L CA 1.448 56.017 54.840 -0.453 0.000 0.748 108 L CB -0.694 40.729 42.059 -1.061 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 A N -0.247 122.403 122.820 -0.283 0.000 1.902 109 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 109 A C 2.497 180.052 177.584 -0.048 0.000 1.181 109 A CA 1.658 53.672 52.037 -0.037 0.000 0.623 109 A CB -0.792 18.195 19.000 -0.023 0.000 0.818 109 A HN 0.408 nan 8.150 nan 0.000 0.443 110 A N -0.363 122.397 122.820 -0.100 0.000 1.972 110 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 110 A C 2.173 179.660 177.584 -0.162 0.000 1.169 110 A CA 1.760 53.779 52.037 -0.029 0.000 0.635 110 A CB -0.685 18.318 19.000 0.005 0.000 0.810 110 A HN 1.114 nan 8.150 nan 0.000 0.446 111 A N -1.977 120.505 122.820 -0.563 0.000 2.278 111 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 111 A C 1.627 178.868 177.584 -0.571 0.000 1.213 111 A CA 1.086 52.321 52.037 -1.336 0.000 0.840 111 A CB -0.862 17.473 19.000 -1.108 0.000 0.866 111 A HN 1.813 nan 8.150 nan 0.000 0.489 112 G N -1.962 106.747 108.800 -0.151 0.000 2.176 112 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 112 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 112 G C -0.099 174.717 174.900 -0.140 0.000 0.986 112 G CA -0.015 45.028 45.100 -0.095 0.000 0.643 112 G HN 0.311 nan 8.290 nan 0.000 0.522 113 F N 1.164 121.158 119.950 0.074 0.000 2.385 113 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 113 F C 0.641 176.524 175.800 0.137 0.000 1.100 113 F CA -1.367 56.634 58.000 0.001 0.000 1.116 113 F CB 0.851 39.819 39.000 -0.053 0.000 1.166 113 F HN 0.187 nan 8.300 nan 0.000 0.511 114 F N -0.956 119.112 119.950 0.197 0.000 2.556 114 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 114 F C -0.473 175.126 175.800 -0.336 0.000 1.059 114 F CA -1.354 56.571 58.000 -0.125 0.000 0.953 114 F CB 0.744 39.662 39.000 -0.138 0.000 1.227 114 F HN 0.524 nan 8.300 nan 0.000 0.478 115 H N 1.003 119.560 119.070 -0.856 0.000 2.690 115 H HA 0.147 4.703 4.556 -0.000 0.000 0.314 115 H C 1.001 176.257 175.328 -0.120 0.000 1.069 115 H CA 0.154 55.831 56.048 -0.618 0.000 1.436 115 H CB 1.594 30.844 29.762 -0.854 0.000 1.462 115 H HN 0.977 nan 8.280 nan 0.000 0.511 116 T N 1.131 115.747 114.554 0.104 0.000 2.962 116 T HA 0.021 4.371 4.350 -0.000 0.000 0.270 116 T C 1.586 176.076 174.700 -0.350 0.000 1.088 116 T CA 0.813 62.898 62.100 -0.026 0.000 1.127 116 T CB 0.026 68.885 68.868 -0.015 0.000 0.883 116 T HN 0.894 nan 8.240 nan 0.000 0.493 117 G N 0.461 108.809 108.800 -0.753 0.000 2.194 117 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 117 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 117 G C -0.040 174.702 174.900 -0.262 0.000 0.987 117 G CA 0.045 44.679 45.100 -0.777 0.000 0.635 117 G HN 0.774 nan 8.290 nan 0.000 0.520 118 H N 0.707 119.717 119.070 -0.099 0.000 2.511 118 H HA 0.504 5.060 4.556 -0.000 0.000 0.328 118 H C 0.946 176.348 175.328 0.123 0.000 1.044 118 H CA -0.756 55.303 56.048 0.019 0.000 1.212 118 H CB 1.117 30.890 29.762 0.018 0.000 1.428 118 H HN 0.325 nan 8.280 nan 0.000 0.483 119 Q N 1.050 120.969 119.800 0.199 0.000 1.795 119 Q HA -0.299 4.041 4.340 -0.000 0.000 0.404 119 Q C 0.429 176.511 176.000 0.136 0.000 0.847 119 Q CA 1.970 57.839 55.803 0.110 0.000 0.799 119 Q CB -0.617 28.163 28.738 0.069 0.000 3.822 119 Q HN 0.925 nan 8.270 nan 0.000 0.742 120 D N -0.035 120.402 120.400 0.062 0.000 2.559 120 D HA 0.184 4.824 4.640 -0.000 0.000 0.234 120 D C -0.827 175.688 176.300 0.359 0.000 1.226 120 D CA -0.143 53.861 54.000 0.008 0.000 0.830 120 D CB -0.050 40.651 40.800 -0.165 0.000 1.028 120 D HN 0.263 nan 8.370 nan 0.000 0.492 121 K N 0.636 121.229 120.400 0.322 0.000 2.383 121 K HA 0.336 4.656 4.320 -0.000 0.000 0.286 121 K C 0.233 176.993 176.600 0.267 0.000 1.051 121 K CA -0.414 56.033 56.287 0.266 0.000 0.974 121 K CB 1.638 34.245 32.500 0.177 0.000 0.968 121 K HN 0.151 nan 8.250 nan 0.000 0.475 122 V N 0.387 120.402 119.914 0.168 0.000 3.046 122 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 122 V C -0.666 175.323 176.094 -0.175 0.000 1.104 122 V CA -1.123 61.151 62.300 -0.043 0.000 1.006 122 V CB 2.033 33.806 31.823 -0.084 0.000 1.058 122 V HN 0.821 nan 8.190 nan 0.000 0.440 123 R N 0.833 121.054 120.500 -0.466 0.000 2.651 123 R HA 0.607 4.947 4.340 -0.000 0.000 0.278 123 R C -1.278 174.800 176.300 -0.369 0.000 1.010 123 R CA -0.422 55.385 56.100 -0.489 0.000 0.896 123 R CB 1.864 31.682 30.300 -0.803 0.000 1.211 123 R HN 1.141 nan 8.270 nan 0.000 0.456 124 C N 5.477 124.715 119.300 -0.103 0.000 2.514 124 C HA 0.248 4.708 4.460 -0.000 0.000 0.392 124 C C 1.937 176.981 174.990 0.089 0.000 1.294 124 C CA -0.582 58.349 59.018 -0.145 0.000 1.957 124 C CB -0.847 26.727 27.740 -0.277 0.000 2.541 124 C HN 0.890 nan 8.230 nan 0.000 0.569 125 F N 4.223 124.263 119.950 0.150 0.000 2.293 125 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 125 F C 1.364 177.306 175.800 0.236 0.000 1.086 125 F CA 1.110 59.273 58.000 0.270 0.000 1.375 125 F CB -0.833 38.168 39.000 0.003 0.000 1.045 125 F HN 0.579 nan 8.300 nan 0.000 0.516 126 F N 1.469 120.806 119.950 -1.022 0.000 2.164 126 F HA -0.006 4.521 4.527 -0.000 0.000 0.287 126 F C 2.575 178.258 175.800 -0.195 0.000 1.086 126 F CA 1.301 58.837 58.000 -0.774 0.000 1.249 126 F CB -0.682 37.766 39.000 -0.921 0.000 1.059 126 F HN 0.217 nan 8.300 nan 0.000 0.490 127 C N -2.218 117.183 119.300 0.167 0.000 2.673 127 C HA 0.186 4.646 4.460 -0.000 0.000 0.264 127 C C 1.230 176.278 174.990 0.097 0.000 1.304 127 C CA -0.197 58.911 59.018 0.151 0.000 1.727 127 C CB -1.737 26.101 27.740 0.163 0.000 1.932 127 C HN 0.643 nan 8.230 nan 0.000 0.563 128 Y N 1.368 121.618 120.300 -0.083 0.000 4.604 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.230 128 Y C 0.980 176.766 175.900 -0.190 0.000 1.066 128 Y CA 0.534 58.602 58.100 -0.054 0.000 1.990 128 Y CB -1.483 36.976 38.460 -0.002 0.000 1.619 128 Y HN 0.629 nan 8.280 nan 0.000 0.649 129 G N 0.824 109.352 108.800 -0.453 0.000 2.378 129 G HA2 0.478 4.438 3.960 -0.000 0.000 0.255 129 G HA3 0.478 4.438 3.960 -0.000 0.000 0.255 129 G C 0.567 175.211 174.900 -0.427 0.000 1.270 129 G CA 0.179 44.684 45.100 -0.992 0.000 0.876 129 G HN 0.767 nan 8.290 nan 0.000 0.521 130 G N 0.556 109.294 108.800 -0.103 0.000 2.371 130 G HA2 0.595 4.555 3.960 -0.000 0.000 0.326 130 G HA3 0.595 4.555 3.960 -0.000 0.000 0.326 130 G C -0.673 174.292 174.900 0.108 0.000 1.127 130 G CA -0.643 44.450 45.100 -0.011 0.000 0.885 130 G HN 0.613 nan 8.290 nan 0.000 0.477 131 L N 1.114 122.356 121.223 0.030 0.000 2.408 131 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 131 L C 0.027 176.875 176.870 -0.037 0.000 0.986 131 L CA -0.796 53.963 54.840 -0.136 0.000 0.820 131 L CB 2.410 44.309 42.059 -0.268 0.000 1.303 131 L HN 0.844 nan 8.230 nan 0.000 0.411 132 Q N -0.006 119.663 119.800 -0.218 0.000 2.857 132 Q HA 0.547 4.887 4.340 -0.000 0.000 0.319 132 Q C -0.568 175.282 176.000 -0.250 0.000 0.963 132 Q CA -0.876 54.891 55.803 -0.059 0.000 0.770 132 Q CB 1.832 30.570 28.738 0.001 0.000 1.492 132 Q HN 0.423 nan 8.270 nan 0.000 0.493 133 S N -0.718 114.946 115.700 -0.059 0.000 3.628 133 S HA -0.160 4.310 4.470 -0.000 0.000 0.373 133 S C -1.029 173.505 174.600 -0.109 0.000 0.968 133 S CA 0.757 58.910 58.200 -0.077 0.000 1.215 133 S CB -1.670 61.457 63.200 -0.122 0.000 0.912 133 S HN 0.453 nan 8.310 nan 0.000 0.495 134 W N 2.124 123.409 121.300 -0.024 0.000 2.210 134 W HA 0.414 5.074 4.660 -0.000 0.000 0.330 134 W C 0.751 177.270 176.519 0.001 0.000 1.334 134 W CA -0.206 57.147 57.345 0.013 0.000 1.227 134 W CB 0.441 29.953 29.460 0.085 0.000 1.178 134 W HN -0.010 nan 8.180 nan 0.000 0.560 135 K N 3.208 123.731 120.400 0.205 0.000 2.156 135 K HA 0.340 4.660 4.320 -0.000 0.000 0.250 135 K C 0.055 176.750 176.600 0.158 0.000 0.955 135 K CA -1.298 55.066 56.287 0.128 0.000 0.855 135 K CB 1.114 33.655 32.500 0.068 0.000 1.101 135 K HN 0.572 nan 8.250 nan 0.000 0.434 136 R N -0.317 120.246 120.500 0.104 0.000 2.538 136 R HA 0.197 4.537 4.340 -0.000 0.000 0.282 136 R C 0.625 176.986 176.300 0.102 0.000 1.009 136 R CA 0.901 57.058 56.100 0.095 0.000 1.063 136 R CB -0.433 29.901 30.300 0.058 0.000 0.945 136 R HN 0.776 nan 8.270 nan 0.000 0.414 137 G N 1.671 110.538 108.800 0.112 0.000 2.179 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 137 G C -0.387 174.599 174.900 0.143 0.000 0.977 137 G CA 0.286 45.451 45.100 0.108 0.000 0.641 137 G HN 0.761 nan 8.290 nan 0.000 0.533 138 D N 0.899 121.419 120.400 0.201 0.000 2.525 138 D HA 0.376 5.016 4.640 -0.000 0.000 0.235 138 D C 0.281 176.761 176.300 0.300 0.000 1.137 138 D CA 0.514 54.675 54.000 0.268 0.000 0.868 138 D CB 0.848 41.903 40.800 0.425 0.000 1.180 138 D HN 0.366 nan 8.370 nan 0.000 0.465 139 D N 2.252 122.823 120.400 0.285 0.000 2.329 139 D HA 0.236 4.876 4.640 -0.000 0.000 0.232 139 D C -1.848 174.694 176.300 0.404 0.000 1.088 139 D CA -1.935 52.238 54.000 0.289 0.000 0.835 139 D CB 1.554 42.510 40.800 0.261 0.000 1.078 139 D HN -0.040 nan 8.370 nan 0.000 0.495 140 P HA -0.120 nan 4.420 nan 0.000 0.216 140 P C 0.925 178.585 177.300 0.600 0.000 1.153 140 P CA 1.207 64.578 63.100 0.453 0.000 0.858 140 P CB 0.060 31.832 31.700 0.120 0.000 0.789 141 W N -0.595 120.976 121.300 0.452 0.000 2.358 141 W HA -0.149 4.511 4.660 -0.000 0.000 0.303 141 W C 2.463 179.284 176.519 0.503 0.000 1.208 141 W CA 1.192 58.798 57.345 0.435 0.000 1.274 141 W CB -1.136 28.455 29.460 0.217 0.000 1.138 141 W HN -0.092 nan 8.180 nan 0.000 0.515 142 T N 0.166 115.113 114.554 0.655 0.000 2.708 142 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 142 T C 1.461 176.348 174.700 0.311 0.000 1.037 142 T CA 1.513 63.850 62.100 0.395 0.000 1.146 142 T CB -0.283 68.733 68.868 0.246 0.000 0.865 142 T HN 0.056 nan 8.240 nan 0.000 0.435 143 E N 0.397 120.823 120.200 0.378 0.000 2.106 143 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 143 E C 1.942 178.850 176.600 0.514 0.000 0.984 143 E CA 0.998 57.600 56.400 0.336 0.000 0.806 143 E CB -0.448 29.388 29.700 0.228 0.000 0.750 143 E HN 0.685 nan 8.360 nan 0.000 0.458 144 H N 0.287 119.742 119.070 0.641 0.000 2.319 144 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 144 H C 1.991 177.645 175.328 0.543 0.000 1.092 144 H CA 1.485 57.994 56.048 0.768 0.000 1.302 144 H CB 0.235 30.462 29.762 0.774 0.000 1.373 144 H HN 0.194 nan 8.280 nan 0.000 0.497 145 A N 0.660 123.840 122.820 0.599 0.000 1.929 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 145 A C 2.201 179.922 177.584 0.227 0.000 1.176 145 A CA 1.268 53.537 52.037 0.387 0.000 0.628 145 A CB -0.246 18.939 19.000 0.308 0.000 0.816 145 A HN 0.363 nan 8.150 nan 0.000 0.444 146 K N -1.454 118.929 120.400 -0.029 0.000 2.009 146 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 146 K C 1.740 178.072 176.600 -0.446 0.000 1.049 146 K CA 1.978 57.982 56.287 -0.471 0.000 0.929 146 K CB -0.241 31.804 32.500 -0.759 0.000 0.714 146 K HN 0.757 nan 8.250 nan 0.000 0.440 147 W N -1.161 120.027 121.300 -0.187 0.000 2.762 147 W HA 0.127 4.787 4.660 -0.000 0.000 0.265 147 W C 0.200 176.370 176.519 -0.582 0.000 1.263 147 W CA -0.410 56.613 57.345 -0.536 0.000 1.411 147 W CB 0.484 29.334 29.460 -1.017 0.000 1.065 147 W HN -0.120 nan 8.180 nan 0.000 0.609 148 F N 0.649 120.882 119.950 0.472 0.000 2.577 148 F HA 0.331 4.858 4.527 -0.000 0.000 0.342 148 F C -1.799 174.199 175.800 0.331 0.000 1.479 148 F CA -2.915 55.325 58.000 0.399 0.000 1.110 148 F CB -0.142 39.138 39.000 0.466 0.000 1.306 148 F HN -0.263 nan 8.300 nan 0.000 0.554 149 P HA -0.057 nan 4.420 nan 0.000 0.225 149 P C 1.550 178.939 177.300 0.148 0.000 1.148 149 P CA 1.059 64.284 63.100 0.209 0.000 0.779 149 P CB 0.319 32.028 31.700 0.015 0.000 0.780 150 G N -0.668 108.242 108.800 0.184 0.000 2.985 150 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 150 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 150 G C 0.345 175.339 174.900 0.156 0.000 1.165 150 G CA -0.193 44.992 45.100 0.141 0.000 0.776 150 G HN 0.375 nan 8.290 nan 0.000 0.541 151 C N 1.416 120.840 119.300 0.207 0.000 2.633 151 C HA 0.212 4.672 4.460 -0.000 0.000 0.415 151 C C 1.899 176.879 174.990 -0.017 0.000 1.393 151 C CA -0.366 58.757 59.018 0.175 0.000 1.700 151 C CB 0.389 28.285 27.740 0.261 0.000 2.541 151 C HN 0.513 nan 8.230 nan 0.000 0.603 152 Q N 3.743 123.452 119.800 -0.151 0.000 2.311 152 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 152 Q C 1.576 177.247 176.000 -0.549 0.000 0.954 152 Q CA 1.197 56.797 55.803 -0.338 0.000 0.885 152 Q CB -0.319 28.259 28.738 -0.268 0.000 0.963 152 Q HN 0.985 nan 8.270 nan 0.000 0.471 153 F N 1.520 120.897 119.950 -0.955 0.000 2.113 153 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 153 F C 1.983 177.641 175.800 -0.236 0.000 1.103 153 F CA 0.873 58.528 58.000 -0.576 0.000 1.248 153 F CB -0.353 38.371 39.000 -0.460 0.000 0.999 153 F HN 0.100 nan 8.300 nan 0.000 0.475 154 L N 0.324 121.388 121.223 -0.264 0.000 2.013 154 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 154 L C 2.221 178.870 176.870 -0.369 0.000 1.073 154 L CA 2.007 56.665 54.840 -0.304 0.000 0.753 154 L CB -1.266 40.672 42.059 -0.202 0.000 0.890 154 L HN 0.345 nan 8.230 nan 0.000 0.432 155 L N -0.307 120.762 121.223 -0.256 0.000 2.017 155 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 155 L C 2.726 179.438 176.870 -0.262 0.000 1.073 155 L CA 2.054 56.770 54.840 -0.208 0.000 0.745 155 L CB -0.784 41.196 42.059 -0.132 0.000 0.894 155 L HN 0.335 nan 8.230 nan 0.000 0.432 156 R N -0.787 119.535 120.500 -0.295 0.000 2.096 156 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 156 R C 2.237 178.336 176.300 -0.336 0.000 1.127 156 R CA 1.818 57.760 56.100 -0.263 0.000 0.968 156 R CB -0.389 29.781 30.300 -0.216 0.000 0.861 156 R HN 0.500 nan 8.270 nan 0.000 0.440 157 S N -0.136 115.249 115.700 -0.524 0.000 2.362 157 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 157 S C 1.323 175.539 174.600 -0.641 0.000 1.032 157 S CA 0.934 58.775 58.200 -0.599 0.000 0.973 157 S CB 0.096 62.795 63.200 -0.834 0.000 0.849 157 S HN 0.203 nan 8.310 nan 0.000 0.465 158 K N 0.344 120.302 120.400 -0.738 0.000 2.367 158 K HA 0.344 4.664 4.320 -0.000 0.000 0.195 158 K C 0.954 177.320 176.600 -0.392 0.000 1.060 158 K CA 0.561 56.388 56.287 -0.767 0.000 1.022 158 K CB 0.300 32.100 32.500 -1.166 0.000 0.894 158 K HN 0.395 nan 8.250 nan 0.000 0.540 159 G N 1.899 110.536 108.800 -0.271 0.000 2.758 159 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 159 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 159 G C 0.264 175.127 174.900 -0.062 0.000 1.389 159 G CA 0.046 45.060 45.100 -0.143 0.000 0.845 159 G HN 0.125 nan 8.290 nan 0.000 0.572 160 Q N -0.254 119.519 119.800 -0.046 0.000 2.172 160 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 160 Q C 2.448 178.446 176.000 -0.002 0.000 0.964 160 Q CA 2.396 58.185 55.803 -0.023 0.000 0.855 160 Q CB -0.085 28.634 28.738 -0.032 0.000 0.918 160 Q HN 0.656 nan 8.270 nan 0.000 0.444 161 E N -0.734 119.466 120.200 0.000 0.000 2.077 161 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 161 E C 1.757 178.371 176.600 0.023 0.000 0.989 161 E CA 1.156 57.559 56.400 0.005 0.000 0.800 161 E CB -0.474 29.226 29.700 0.001 0.000 0.746 161 E HN 0.517 nan 8.360 nan 0.000 0.452 162 Y N 1.352 121.605 120.300 -0.077 0.000 2.145 162 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 162 Y C 2.219 178.099 175.900 -0.034 0.000 1.145 162 Y CA 1.546 59.600 58.100 -0.077 0.000 1.148 162 Y CB -0.307 38.067 38.460 -0.144 0.000 0.981 162 Y HN -0.080 nan 8.280 nan 0.000 0.507 163 I N 0.346 120.942 120.570 0.044 0.000 2.179 163 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 163 I C 1.928 178.060 176.117 0.025 0.000 1.088 163 I CA 1.481 62.800 61.300 0.031 0.000 1.357 163 I CB -0.578 37.465 38.000 0.071 0.000 1.051 163 I HN 0.275 nan 8.210 nan 0.000 0.409 164 N N 1.123 119.816 118.700 -0.011 0.000 2.166 164 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 164 N C 1.564 177.064 175.510 -0.016 0.000 1.019 164 N CA 1.242 54.285 53.050 -0.012 0.000 0.856 164 N CB -0.610 37.861 38.487 -0.027 0.000 0.993 164 N HN 0.342 nan 8.380 nan 0.000 0.426 165 N N 0.704 119.358 118.700 -0.077 0.000 2.244 165 N HA 0.022 4.762 4.740 -0.000 0.000 0.183 165 N C 1.759 177.180 175.510 -0.148 0.000 1.016 165 N CA 0.323 53.309 53.050 -0.106 0.000 0.866 165 N CB -0.125 38.288 38.487 -0.124 0.000 0.980 165 N HN 0.315 nan 8.380 nan 0.000 0.430 166 I N -0.186 120.258 120.570 -0.210 0.000 2.439 166 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 166 I C 0.460 176.406 176.117 -0.286 0.000 1.139 166 I CA 0.793 61.932 61.300 -0.269 0.000 1.438 166 I CB -0.058 37.736 38.000 -0.344 0.000 1.085 166 I HN 0.111 nan 8.210 nan 0.000 0.427 167 H N 0.000 118.978 119.070 -0.154 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.972 56.048 -0.126 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