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 2fqm_1_E DATA FIRST_RESID -1 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDW KQPELESDEH GKTLRLTLPE GLSGEQKSQW MLTIKAVVQS DATA SEQUENCE AKHWNLAECT FEASGEGVII KKRQITPDV 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.372 176.300 0.121 0.000 1.140 -1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 -1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 108 W N 3.458 124.748 121.300 -0.018 0.000 2.223 108 W HA 0.190 4.850 4.660 -0.000 0.000 0.334 108 W C 0.563 177.070 176.519 -0.019 0.000 1.334 108 W CA -0.093 57.236 57.345 -0.025 0.000 1.246 108 W CB 0.575 30.017 29.460 -0.031 0.000 1.184 108 W HN -0.269 nan 8.180 nan 0.000 0.563 109 K N 6.794 126.786 120.400 -0.681 0.000 2.250 109 K HA -0.083 4.237 4.320 -0.000 0.000 0.277 109 K C 0.764 176.638 176.600 -1.211 0.000 1.091 109 K CA -0.027 55.831 56.287 -0.715 0.000 1.046 109 K CB 0.032 32.258 32.500 -0.457 0.000 0.982 109 K HN 0.693 nan 8.250 nan 0.000 0.429 110 Q N 3.770 123.049 119.800 -0.867 0.000 2.535 110 Q HA 0.221 4.561 4.340 -0.000 0.000 0.228 110 Q C -2.244 173.511 176.000 -0.409 0.000 1.062 110 Q CA -1.688 53.650 55.803 -0.775 0.000 0.967 110 Q CB -0.135 28.457 28.738 -0.244 0.000 1.273 110 Q HN 0.252 nan 8.270 nan 0.000 0.554 111 P HA -0.082 nan 4.420 nan 0.000 0.264 111 P C -1.286 175.968 177.300 -0.076 0.000 1.179 111 P CA 0.653 63.711 63.100 -0.070 0.000 0.763 111 P CB 0.348 32.062 31.700 0.024 0.000 0.806 112 E N 1.528 121.695 120.200 -0.055 0.000 2.241 112 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 112 E C -1.142 175.445 176.600 -0.022 0.000 0.882 112 E CA -0.903 55.469 56.400 -0.047 0.000 0.769 112 E CB 1.719 31.384 29.700 -0.059 0.000 1.185 112 E HN 0.224 nan 8.360 nan 0.000 0.415 113 L N 2.732 123.944 121.223 -0.018 0.000 2.289 113 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 113 L C -0.599 176.266 176.870 -0.008 0.000 1.049 113 L CA 0.295 55.130 54.840 -0.009 0.000 0.804 113 L CB 0.852 42.906 42.059 -0.009 0.000 1.195 113 L HN 0.537 nan 8.230 nan 0.000 0.428 114 E N 1.822 122.021 120.200 -0.001 0.000 2.433 114 E HA 0.740 5.090 4.350 -0.000 0.000 0.273 114 E C -1.489 175.116 176.600 0.009 0.000 0.950 114 E CA -0.846 55.554 56.400 0.001 0.000 0.796 114 E CB 2.218 31.919 29.700 0.003 0.000 1.330 114 E HN 0.569 nan 8.360 nan 0.000 0.455 115 S N 0.711 116.417 115.700 0.010 0.000 2.566 115 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 115 S C -1.345 173.265 174.600 0.017 0.000 1.157 115 S CA -0.971 57.240 58.200 0.018 0.000 0.938 115 S CB 2.009 65.215 63.200 0.011 0.000 1.087 115 S HN 0.396 nan 8.310 nan 0.000 0.474 116 D N 0.612 121.034 120.400 0.036 0.000 2.525 116 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 116 D C 0.888 177.189 176.300 0.002 0.000 1.072 116 D CA -0.825 53.189 54.000 0.023 0.000 1.067 116 D CB 1.682 42.532 40.800 0.084 0.000 1.282 116 D HN 0.698 nan 8.370 nan 0.000 0.587 117 E N -0.986 119.158 120.200 -0.094 0.000 2.265 117 E HA -0.126 4.223 4.350 -0.000 0.000 0.196 117 E C 0.065 176.661 176.600 -0.007 0.000 0.996 117 E CA 0.888 57.225 56.400 -0.106 0.000 0.832 117 E CB -0.054 29.521 29.700 -0.207 0.000 0.756 117 E HN 0.416 nan 8.360 nan 0.000 0.491 118 H N -2.553 116.515 119.070 -0.002 0.000 2.439 118 H HA 0.593 5.149 4.556 -0.000 0.000 0.228 118 H C -0.241 175.086 175.328 -0.001 0.000 1.423 118 H CA -0.715 55.332 56.048 -0.001 0.000 1.386 118 H CB 0.254 30.015 29.762 -0.001 0.000 1.641 118 H HN 0.102 nan 8.280 nan 0.000 0.508 119 G N 1.496 110.382 108.800 0.142 0.000 2.653 119 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.656 119 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.656 119 G C -1.557 173.377 174.900 0.057 0.000 1.419 119 G CA -1.135 44.008 45.100 0.072 0.000 0.862 119 G HN 0.505 nan 8.290 nan 0.000 0.639 120 K N 0.308 120.727 120.400 0.032 0.000 2.098 120 K HA 0.823 5.143 4.320 -0.000 0.000 0.261 120 K C -0.300 176.311 176.600 0.018 0.000 0.987 120 K CA -0.310 55.991 56.287 0.022 0.000 0.916 120 K CB 1.062 33.571 32.500 0.014 0.000 1.039 120 K HN 0.554 nan 8.250 nan 0.000 0.455 121 T N 2.716 117.280 114.554 0.016 0.000 2.956 121 T HA 0.317 4.667 4.350 -0.000 0.000 0.312 121 T C -1.491 173.215 174.700 0.010 0.000 1.151 121 T CA -0.731 61.378 62.100 0.014 0.000 1.024 121 T CB 0.950 69.829 68.868 0.018 0.000 1.140 121 T HN 0.446 nan 8.240 nan 0.000 0.473 122 L N 2.827 124.057 121.223 0.012 0.000 2.372 122 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 122 L C -0.398 176.486 176.870 0.025 0.000 0.988 122 L CA -0.744 54.104 54.840 0.014 0.000 0.833 122 L CB 1.244 43.312 42.059 0.016 0.000 1.236 122 L HN 0.533 nan 8.230 nan 0.000 0.410 123 R N 6.098 126.610 120.500 0.020 0.000 2.295 123 R HA 0.575 4.915 4.340 -0.000 0.000 0.324 123 R C -1.660 174.670 176.300 0.051 0.000 0.968 123 R CA -0.586 55.534 56.100 0.034 0.000 0.837 123 R CB 1.017 31.323 30.300 0.010 0.000 1.133 123 R HN 0.623 nan 8.270 nan 0.000 0.450 124 L N 3.864 125.165 121.223 0.129 0.000 2.296 124 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 124 L C -0.041 177.001 176.870 0.286 0.000 1.023 124 L CA -0.701 54.286 54.840 0.244 0.000 0.812 124 L CB 2.049 44.321 42.059 0.355 0.000 1.223 124 L HN 0.631 nan 8.230 nan 0.000 0.421 125 T N 3.601 118.247 114.554 0.153 0.000 2.867 125 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 125 T C 0.161 174.876 174.700 0.023 0.000 1.000 125 T CA -0.509 61.611 62.100 0.033 0.000 1.042 125 T CB 1.439 70.180 68.868 -0.211 0.000 0.973 125 T HN 0.321 nan 8.240 nan 0.000 0.465 126 L N 4.318 125.397 121.223 -0.241 0.000 2.506 126 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 126 L C -1.836 174.907 176.870 -0.211 0.000 1.228 126 L CA -1.364 53.072 54.840 -0.673 0.000 0.850 126 L CB 0.459 42.224 42.059 -0.489 0.000 1.110 126 L HN 0.410 nan 8.230 nan 0.000 0.496 127 P HA 0.020 nan 4.420 nan 0.000 0.271 127 P C -1.252 175.899 177.300 -0.249 0.000 1.244 127 P CA -0.377 62.487 63.100 -0.393 0.000 0.793 127 P CB 0.375 31.808 31.700 -0.446 0.000 0.984 128 E N 0.195 120.232 120.200 -0.271 0.000 2.301 128 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 128 E C 0.161 176.694 176.600 -0.112 0.000 1.030 128 E CA -0.797 55.532 56.400 -0.118 0.000 0.852 128 E CB 0.000 29.658 29.700 -0.070 0.000 1.060 128 E HN 0.661 nan 8.360 nan 0.000 0.401 129 G N 3.517 112.277 108.800 -0.067 0.000 2.370 129 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.293 129 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.293 129 G C -0.140 174.724 174.900 -0.059 0.000 0.992 129 G CA 0.820 45.888 45.100 -0.053 0.000 1.247 129 G HN 0.605 nan 8.290 nan 0.000 0.505 130 L N -1.288 119.898 121.223 -0.062 0.000 2.354 130 L HA 0.930 5.270 4.340 -0.000 0.000 0.264 130 L C 0.663 177.517 176.870 -0.027 0.000 1.008 130 L CA -0.679 54.131 54.840 -0.051 0.000 0.819 130 L CB 1.779 43.793 42.059 -0.075 0.000 1.339 130 L HN 0.452 nan 8.230 nan 0.000 0.420 131 S N 0.651 116.345 115.700 -0.010 0.000 2.580 131 S HA 0.176 4.646 4.470 -0.000 0.000 0.266 131 S C 1.306 175.915 174.600 0.015 0.000 1.354 131 S CA -0.014 58.188 58.200 0.003 0.000 1.008 131 S CB 0.996 64.201 63.200 0.007 0.000 0.898 131 S HN 0.987 nan 8.310 nan 0.000 0.555 132 G N 1.297 110.108 108.800 0.019 0.000 2.469 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 132 G C 1.435 176.361 174.900 0.044 0.000 1.136 132 G CA 0.952 46.070 45.100 0.030 0.000 0.759 132 G HN 0.889 nan 8.290 nan 0.000 0.562 133 E N 0.834 121.057 120.200 0.038 0.000 2.017 133 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 133 E C 2.327 178.965 176.600 0.063 0.000 0.997 133 E CA 1.185 57.612 56.400 0.044 0.000 0.804 133 E CB -0.911 28.808 29.700 0.032 0.000 0.757 133 E HN 0.549 nan 8.360 nan 0.000 0.448 134 Q N 0.922 120.756 119.800 0.056 0.000 2.152 134 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 134 Q C 2.225 178.301 176.000 0.128 0.000 0.985 134 Q CA 1.777 57.624 55.803 0.074 0.000 0.863 134 Q CB -0.190 28.571 28.738 0.038 0.000 0.904 134 Q HN 0.329 nan 8.270 nan 0.000 0.422 135 K N -0.223 120.243 120.400 0.110 0.000 2.148 135 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 135 K C 2.304 179.059 176.600 0.258 0.000 1.050 135 K CA 1.040 57.431 56.287 0.174 0.000 0.942 135 K CB -0.153 32.408 32.500 0.102 0.000 0.724 135 K HN -0.010 nan 8.250 nan 0.000 0.446 136 S N 1.411 117.207 115.700 0.161 0.000 2.348 136 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 136 S C 1.991 176.669 174.600 0.131 0.000 1.033 136 S CA 1.299 59.577 58.200 0.130 0.000 1.010 136 S CB -0.058 63.190 63.200 0.081 0.000 0.891 136 S HN 0.267 nan 8.310 nan 0.000 0.442 137 Q N -0.958 118.919 119.800 0.129 0.000 2.096 137 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 137 Q C 1.865 177.949 176.000 0.139 0.000 0.982 137 Q CA 1.924 57.791 55.803 0.108 0.000 0.850 137 Q CB -0.309 28.487 28.738 0.097 0.000 0.901 137 Q HN 0.788 nan 8.270 nan 0.000 0.422 138 W N 1.034 122.352 121.300 0.030 0.000 2.354 138 W HA -0.157 4.503 4.660 -0.000 0.000 0.315 138 W C 2.081 178.628 176.519 0.047 0.000 1.206 138 W CA 1.354 58.724 57.345 0.041 0.000 1.290 138 W CB -0.242 29.245 29.460 0.046 0.000 1.152 138 W HN 0.024 nan 8.180 nan 0.000 0.489 139 M N 0.051 119.707 119.600 0.093 0.000 2.213 139 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 139 M C 1.835 178.029 176.300 -0.177 0.000 1.062 139 M CA 1.645 56.836 55.300 -0.183 0.000 1.105 139 M CB -0.428 32.213 32.600 0.068 0.000 1.385 139 M HN 0.166 nan 8.290 nan 0.000 0.417 140 L N -1.093 120.089 121.223 -0.069 0.000 2.156 140 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 140 L C 2.250 179.068 176.870 -0.086 0.000 1.095 140 L CA 1.066 55.872 54.840 -0.057 0.000 0.770 140 L CB -0.845 41.207 42.059 -0.012 0.000 0.914 140 L HN 0.256 nan 8.230 nan 0.000 0.439 141 T N 0.318 114.807 114.554 -0.109 0.000 2.708 141 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 141 T C 1.932 176.539 174.700 -0.154 0.000 1.037 141 T CA 1.183 63.221 62.100 -0.103 0.000 1.146 141 T CB -0.031 68.782 68.868 -0.091 0.000 0.865 141 T HN 0.062 nan 8.240 nan 0.000 0.435 142 I N 1.592 121.976 120.570 -0.311 0.000 2.252 142 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 142 I C 2.396 178.421 176.117 -0.154 0.000 1.102 142 I CA 1.341 62.466 61.300 -0.292 0.000 1.385 142 I CB -1.153 36.538 38.000 -0.514 0.000 1.064 142 I HN 0.312 nan 8.210 nan 0.000 0.414 143 K N 1.609 121.926 120.400 -0.137 0.000 2.097 143 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 143 K C 2.140 178.722 176.600 -0.030 0.000 1.049 143 K CA 1.641 57.887 56.287 -0.069 0.000 0.933 143 K CB -0.045 32.421 32.500 -0.057 0.000 0.717 143 K HN 0.202 nan 8.250 nan 0.000 0.442 144 A N 0.875 123.676 122.820 -0.031 0.000 1.972 144 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 144 A C 2.191 179.796 177.584 0.034 0.000 1.169 144 A CA 1.520 53.554 52.037 -0.005 0.000 0.635 144 A CB -0.421 18.570 19.000 -0.015 0.000 0.810 144 A HN 0.191 nan 8.150 nan 0.000 0.446 145 V N 0.112 120.046 119.914 0.034 0.000 2.323 145 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 145 V C 2.749 178.903 176.094 0.101 0.000 1.041 145 V CA 1.825 64.179 62.300 0.090 0.000 1.025 145 V CB -0.862 31.005 31.823 0.073 0.000 0.656 145 V HN 0.583 nan 8.190 nan 0.000 0.451 146 V N -1.365 118.579 119.914 0.051 0.000 2.343 146 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 146 V C 2.185 178.326 176.094 0.078 0.000 1.051 146 V CA 2.003 64.335 62.300 0.053 0.000 1.036 146 V CB -0.956 30.877 31.823 0.016 0.000 0.654 146 V HN 0.539 nan 8.190 nan 0.000 0.451 147 Q N 1.300 121.142 119.800 0.069 0.000 2.170 147 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 147 Q C 2.615 178.712 176.000 0.161 0.000 0.976 147 Q CA 2.190 58.048 55.803 0.091 0.000 0.858 147 Q CB -0.318 28.461 28.738 0.069 0.000 0.907 147 Q HN 0.948 nan 8.270 nan 0.000 0.433 148 S N 0.320 116.128 115.700 0.179 0.000 2.419 148 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 148 S C 2.078 176.922 174.600 0.407 0.000 1.016 148 S CA 0.895 59.244 58.200 0.249 0.000 0.974 148 S CB -0.221 63.193 63.200 0.357 0.000 0.786 148 S HN 0.375 nan 8.310 nan 0.000 0.492 149 A N 1.941 124.954 122.820 0.322 0.000 2.024 149 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 149 A C 2.235 179.934 177.584 0.193 0.000 1.164 149 A CA 1.528 53.727 52.037 0.270 0.000 0.643 149 A CB -0.576 18.506 19.000 0.137 0.000 0.806 149 A HN 0.640 nan 8.150 nan 0.000 0.451 150 K N -1.447 119.017 120.400 0.107 0.000 2.148 150 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 150 K C 1.483 177.956 176.600 -0.211 0.000 1.050 150 K CA 1.631 57.864 56.287 -0.089 0.000 0.942 150 K CB -0.185 32.184 32.500 -0.218 0.000 0.724 150 K HN 0.734 nan 8.250 nan 0.000 0.446 151 H N -2.000 117.102 119.070 0.054 0.000 2.595 151 H HA 0.045 4.601 4.556 -0.000 0.000 0.265 151 H C -0.171 175.226 175.328 0.114 0.000 0.953 151 H CA 0.204 56.253 56.048 0.001 0.000 1.197 151 H CB 0.350 30.023 29.762 -0.148 0.000 1.438 151 H HN 0.233 nan 8.280 nan 0.000 0.531 152 W N -0.393 120.966 121.300 0.099 0.000 3.146 152 W HA 0.374 5.034 4.660 -0.000 0.000 0.319 152 W C -1.506 175.035 176.519 0.037 0.000 1.258 152 W CA -1.679 55.701 57.345 0.058 0.000 1.189 152 W CB 0.423 29.917 29.460 0.057 0.000 1.412 152 W HN -0.261 nan 8.180 nan 0.000 0.567 153 N N 2.406 121.194 118.700 0.147 0.000 2.415 153 N HA 0.144 4.884 4.740 -0.000 0.000 0.246 153 N C 0.606 175.969 175.510 -0.244 0.000 1.078 153 N CA -0.058 52.976 53.050 -0.027 0.000 0.942 153 N CB 0.822 39.303 38.487 -0.010 0.000 1.140 153 N HN 0.661 nan 8.380 nan 0.000 0.501 154 L N 2.980 124.060 121.223 -0.239 0.000 2.275 154 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 154 L C 2.226 178.975 176.870 -0.202 0.000 1.119 154 L CA 0.801 55.451 54.840 -0.316 0.000 0.790 154 L CB -0.195 41.774 42.059 -0.150 0.000 0.919 154 L HN 0.587 nan 8.230 nan 0.000 0.443 155 A N -0.366 122.378 122.820 -0.127 0.000 2.067 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 155 A C 1.966 179.491 177.584 -0.100 0.000 1.158 155 A CA 1.307 53.291 52.037 -0.088 0.000 0.661 155 A CB -0.232 18.735 19.000 -0.055 0.000 0.801 155 A HN 0.436 nan 8.150 nan 0.000 0.452 156 E N -1.451 118.667 120.200 -0.137 0.000 2.476 156 E HA 0.147 4.496 4.350 -0.000 0.000 0.196 156 E C -0.649 175.847 176.600 -0.174 0.000 1.029 156 E CA -0.512 55.814 56.400 -0.123 0.000 0.896 156 E CB 0.222 29.867 29.700 -0.092 0.000 1.012 156 E HN 0.572 nan 8.360 nan 0.000 0.475 157 C N 0.874 120.024 119.300 -0.252 0.000 2.365 157 C HA 0.436 4.896 4.460 -0.000 0.000 0.349 157 C C 0.868 175.776 174.990 -0.137 0.000 1.191 157 C CA -0.927 57.917 59.018 -0.290 0.000 2.114 157 C CB 0.957 28.367 27.740 -0.550 0.000 2.367 157 C HN 0.326 nan 8.230 nan 0.000 0.530 158 T N -0.601 113.903 114.554 -0.083 0.000 2.902 158 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 158 T C -0.851 173.893 174.700 0.074 0.000 0.992 158 T CA -0.306 61.798 62.100 0.006 0.000 1.015 158 T CB 1.020 69.893 68.868 0.009 0.000 1.044 158 T HN 0.557 nan 8.240 nan 0.000 0.520 159 F N 0.471 120.397 119.950 -0.039 0.000 2.520 159 F HA 0.578 5.105 4.527 -0.000 0.000 0.322 159 F C -0.655 175.143 175.800 -0.004 0.000 1.103 159 F CA -0.721 57.268 58.000 -0.018 0.000 0.926 159 F CB 1.663 40.656 39.000 -0.013 0.000 1.154 159 F HN 0.715 nan 8.300 nan 0.000 0.453 160 E N 5.003 125.014 120.200 -0.316 0.000 2.265 160 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 160 E C -1.204 175.227 176.600 -0.283 0.000 0.889 160 E CA -1.077 55.247 56.400 -0.126 0.000 0.789 160 E CB 1.892 31.553 29.700 -0.065 0.000 1.221 160 E HN 0.735 nan 8.360 nan 0.000 0.414 161 A N 2.374 125.152 122.820 -0.070 0.000 2.401 161 A HA 0.403 4.723 4.320 -0.000 0.000 0.259 161 A C 0.250 177.813 177.584 -0.035 0.000 1.103 161 A CA -0.045 51.968 52.037 -0.041 0.000 0.789 161 A CB 1.093 20.184 19.000 0.152 0.000 1.035 161 A HN 0.480 nan 8.150 nan 0.000 0.491 162 S N 1.154 116.826 115.700 -0.048 0.000 2.748 162 S HA 0.633 5.103 4.470 -0.000 0.000 0.299 162 S C 1.550 176.145 174.600 -0.008 0.000 1.119 162 S CA 0.128 58.311 58.200 -0.029 0.000 0.997 162 S CB 0.751 63.925 63.200 -0.042 0.000 1.223 162 S HN 1.177 nan 8.310 nan 0.000 0.541 163 G N 0.358 109.153 108.800 -0.007 0.000 2.639 163 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 163 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 163 G C 0.292 175.192 174.900 0.000 0.000 1.267 163 G CA 0.813 45.912 45.100 -0.002 0.000 0.801 163 G HN 0.767 nan 8.290 nan 0.000 0.592 164 E N 0.352 120.551 120.200 -0.002 0.000 3.388 164 E HA 0.468 4.818 4.350 -0.000 0.000 0.214 164 E C 0.202 176.802 176.600 0.000 0.000 1.040 164 E CA -0.075 56.326 56.400 0.001 0.000 1.327 164 E CB 0.847 30.548 29.700 0.001 0.000 1.243 164 E HN 0.410 nan 8.360 nan 0.000 0.444 165 G N -0.267 108.528 108.800 -0.007 0.000 2.441 165 G HA2 0.393 4.353 3.960 -0.000 0.000 0.294 165 G HA3 0.393 4.353 3.960 -0.000 0.000 0.294 165 G C -1.561 173.303 174.900 -0.060 0.000 1.393 165 G CA -0.473 44.615 45.100 -0.021 0.000 0.796 165 G HN 0.013 nan 8.290 nan 0.000 0.494 166 V N 0.603 120.455 119.914 -0.102 0.000 2.735 166 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 166 V C -0.181 175.768 176.094 -0.241 0.000 1.061 166 V CA -0.701 61.446 62.300 -0.255 0.000 0.913 166 V CB 1.667 33.304 31.823 -0.311 0.000 1.005 166 V HN 0.915 nan 8.190 nan 0.000 0.428 167 I N 2.348 122.731 120.570 -0.311 0.000 2.509 167 I HA 0.725 4.895 4.170 -0.000 0.000 0.293 167 I C -1.049 174.952 176.117 -0.193 0.000 1.020 167 I CA -0.605 60.589 61.300 -0.175 0.000 1.088 167 I CB 1.946 39.886 38.000 -0.099 0.000 1.267 167 I HN 0.400 nan 8.210 nan 0.000 0.430 168 I N 5.845 126.387 120.570 -0.047 0.000 2.509 168 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 168 I C -0.533 175.635 176.117 0.086 0.000 1.020 168 I CA -0.500 60.798 61.300 -0.002 0.000 1.088 168 I CB 2.090 40.142 38.000 0.085 0.000 1.267 168 I HN 0.768 nan 8.210 nan 0.000 0.430 169 K N 4.253 124.640 120.400 -0.023 0.000 2.548 169 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 169 K C -1.357 175.169 176.600 -0.124 0.000 1.006 169 K CA -1.250 55.046 56.287 0.014 0.000 0.892 169 K CB 1.487 34.031 32.500 0.073 0.000 1.499 169 K HN 0.062 nan 8.250 nan 0.000 0.433 170 K N 2.086 122.461 120.400 -0.041 0.000 2.382 170 K HA 0.089 4.409 4.320 -0.000 0.000 0.275 170 K C 0.033 176.610 176.600 -0.039 0.000 1.009 170 K CA 0.030 56.273 56.287 -0.073 0.000 0.970 170 K CB 0.642 33.169 32.500 0.044 0.000 0.934 170 K HN 0.710 nan 8.250 nan 0.000 0.479 171 R N 1.469 121.937 120.500 -0.053 0.000 2.490 171 R HA 0.162 4.502 4.340 -0.000 0.000 0.278 171 R C 0.337 176.632 176.300 -0.009 0.000 1.069 171 R CA -0.708 55.376 56.100 -0.027 0.000 1.080 171 R CB 0.734 31.016 30.300 -0.031 0.000 1.030 171 R HN 0.454 nan 8.270 nan 0.000 0.491 172 Q N 2.322 122.121 119.800 -0.001 0.000 2.395 172 Q HA 0.026 4.366 4.340 -0.000 0.000 0.271 172 Q C -0.218 175.784 176.000 0.003 0.000 1.026 172 Q CA -0.009 55.797 55.803 0.005 0.000 0.900 172 Q CB 0.579 29.321 28.738 0.007 0.000 1.266 172 Q HN 0.575 nan 8.270 nan 0.000 0.430 173 I N 2.611 123.185 120.570 0.007 0.000 2.683 173 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 173 I C 0.483 176.602 176.117 0.004 0.000 1.175 173 I CA 0.508 61.811 61.300 0.006 0.000 1.429 173 I CB 0.510 38.515 38.000 0.009 0.000 1.371 173 I HN 0.459 nan 8.210 nan 0.000 0.569 174 T N 6.419 120.974 114.554 0.002 0.000 2.912 174 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 174 T C -0.995 173.706 174.700 0.001 0.000 1.030 174 T CA -0.736 61.365 62.100 0.001 0.000 1.020 174 T CB 1.833 70.700 68.868 -0.001 0.000 1.056 174 T HN 0.591 nan 8.240 nan 0.000 0.480 175 P HA 0.174 nan 4.420 nan 0.000 0.245 175 P C -0.334 176.968 177.300 0.003 0.000 1.206 175 P CA 0.188 63.289 63.100 0.002 0.000 0.781 175 P CB -0.110 31.591 31.700 0.001 0.000 0.994 176 D N 0.308 120.710 120.400 0.003 0.000 3.763 176 D HA -0.106 4.534 4.640 -0.000 0.000 0.232 176 D C -0.282 176.021 176.300 0.004 0.000 1.108 176 D CA 0.504 54.507 54.000 0.004 0.000 1.117 176 D CB -1.018 39.785 40.800 0.005 0.000 0.846 176 D HN 0.130 nan 8.370 nan 0.000 0.405 177 V N 0.000 119.916 119.914 0.003 0.000 2.409 177 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 177 V CA 0.000 62.302 62.300 0.003 0.000 1.235 177 V CB 0.000 31.825 31.823 0.003 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556