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 2guz_1_A DATA FIRST_RESID 98 DATA SEQUENCE GFLKGGFDPK MNSKEALQIL NLTENTLTKK KLKEVHRKIM LANHPDKGGS DATA SEQUENCE PFLATKINEA KDFLEKRGIS K 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.000 98 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 98 G C 0.000 174.771 174.900 -0.215 0.000 0.000 98 G CA 0.000 44.997 45.100 -0.172 0.000 0.000 99 F N 0.978 120.914 119.950 -0.023 0.000 2.572 99 F HA 0.334 4.861 4.527 0.000 0.000 0.370 99 F C 1.513 177.291 175.800 -0.037 0.000 1.103 99 F CA -0.205 57.776 58.000 -0.031 0.000 1.286 99 F CB 0.558 39.540 39.000 -0.031 0.000 1.105 99 F HN 0.141 nan 8.300 nan 0.000 0.583 100 L N 4.026 125.337 121.223 0.147 0.000 2.483 100 L HA 0.100 4.440 4.340 -0.001 0.000 0.275 100 L C 0.262 177.154 176.870 0.038 0.000 1.220 100 L CA -0.179 54.693 54.840 0.053 0.000 0.833 100 L CB 0.067 42.135 42.059 0.014 0.000 1.102 100 L HN 0.555 nan 8.230 nan 0.000 0.490 101 K N 1.151 121.553 120.400 0.003 0.000 2.123 101 K HA 0.677 4.996 4.320 -0.001 0.000 0.248 101 K C 0.219 176.795 176.600 -0.040 0.000 0.969 101 K CA -0.147 56.135 56.287 -0.009 0.000 0.882 101 K CB 1.654 34.153 32.500 -0.002 0.000 1.080 101 K HN 0.826 nan 8.250 nan 0.000 0.441 102 G N 0.162 108.937 108.800 -0.042 0.000 2.760 102 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.246 102 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.246 102 G C 0.051 174.893 174.900 -0.096 0.000 1.359 102 G CA -0.542 44.529 45.100 -0.049 0.000 0.861 102 G HN 0.829 nan 8.290 nan 0.000 0.541 103 G N -1.492 107.269 108.800 -0.066 0.000 2.606 103 G HA2 0.716 4.675 3.960 -0.001 0.000 0.262 103 G HA3 0.716 4.675 3.960 -0.001 0.000 0.262 103 G C -0.244 174.587 174.900 -0.115 0.000 1.394 103 G CA -0.783 44.267 45.100 -0.083 0.000 1.044 103 G HN 0.692 nan 8.290 nan 0.000 0.553 104 F N 0.250 120.237 119.950 0.061 0.000 2.380 104 F HA 0.233 4.760 4.527 -0.001 0.000 0.325 104 F C 0.746 176.560 175.800 0.025 0.000 1.136 104 F CA -0.418 57.599 58.000 0.028 0.000 1.171 104 F CB 0.805 39.827 39.000 0.036 0.000 1.230 104 F HN 0.170 nan 8.300 nan 0.000 0.554 105 D N 2.820 123.333 120.400 0.190 0.000 2.423 105 D HA 0.040 4.680 4.640 -0.001 0.000 0.238 105 D C -1.303 175.061 176.300 0.107 0.000 1.142 105 D CA -0.926 53.134 54.000 0.100 0.000 0.884 105 D CB 0.464 41.286 40.800 0.037 0.000 1.199 105 D HN 0.225 nan 8.370 nan 0.000 0.438 106 P HA -0.097 nan 4.420 nan 0.000 0.218 106 P C 0.127 177.456 177.300 0.048 0.000 1.148 106 P CA 1.327 64.465 63.100 0.064 0.000 0.822 106 P CB 0.400 32.127 31.700 0.045 0.000 0.784 107 K N -1.281 119.134 120.400 0.025 0.000 2.427 107 K HA 0.417 4.737 4.320 -0.001 0.000 0.252 107 K C -0.516 176.052 176.600 -0.053 0.000 0.931 107 K CA -1.063 55.229 56.287 0.009 0.000 0.793 107 K CB 1.098 33.612 32.500 0.023 0.000 1.211 107 K HN -0.247 nan 8.250 nan 0.000 0.426 108 M N 3.223 122.773 119.600 -0.084 0.000 2.252 108 M HA 0.130 4.609 4.480 -0.001 0.000 0.333 108 M C -0.819 175.098 176.300 -0.637 0.000 1.111 108 M CA 0.847 55.991 55.300 -0.261 0.000 1.140 108 M CB -0.119 32.383 32.600 -0.162 0.000 1.538 108 M HN 0.735 nan 8.290 nan 0.000 0.448 109 N N 0.578 118.736 118.700 -0.903 0.000 2.825 109 N HA 0.455 5.195 4.740 -0.001 0.000 0.253 109 N C -0.412 174.582 175.510 -0.861 0.000 1.426 109 N CA -0.634 51.788 53.050 -1.046 0.000 0.851 109 N CB 0.625 38.897 38.487 -0.358 0.000 1.470 109 N HN 0.443 nan 8.380 nan 0.000 0.517 110 S N -0.232 115.237 115.700 -0.385 0.000 2.359 110 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 110 S C 1.448 176.016 174.600 -0.053 0.000 1.035 110 S CA 1.261 59.441 58.200 -0.033 0.000 1.018 110 S CB -0.435 62.855 63.200 0.149 0.000 0.876 110 S HN 0.615 nan 8.310 nan 0.000 0.448 111 K N 1.033 121.397 120.400 -0.061 0.000 2.032 111 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 111 K C 2.258 178.829 176.600 -0.048 0.000 1.048 111 K CA 1.633 57.898 56.287 -0.037 0.000 0.927 111 K CB -0.177 32.304 32.500 -0.031 0.000 0.712 111 K HN 0.379 nan 8.250 nan 0.000 0.441 112 E N -0.352 119.796 120.200 -0.087 0.000 2.072 112 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 112 E C 1.831 178.408 176.600 -0.039 0.000 0.985 112 E CA 0.852 57.218 56.400 -0.056 0.000 0.801 112 E CB -0.091 29.574 29.700 -0.059 0.000 0.750 112 E HN 0.426 nan 8.360 nan 0.000 0.452 113 A N 1.148 123.917 122.820 -0.086 0.000 1.892 113 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 113 A C 2.180 179.777 177.584 0.022 0.000 1.188 113 A CA 1.495 53.517 52.037 -0.024 0.000 0.631 113 A CB -0.824 18.178 19.000 0.003 0.000 0.822 113 A HN 0.294 nan 8.150 nan 0.000 0.447 114 L N -1.129 120.106 121.223 0.019 0.000 2.056 114 L HA -0.239 4.101 4.340 -0.001 0.000 0.207 114 L C 2.943 179.827 176.870 0.024 0.000 1.078 114 L CA 1.589 56.446 54.840 0.030 0.000 0.749 114 L CB -0.560 41.515 42.059 0.027 0.000 0.901 114 L HN 0.489 nan 8.230 nan 0.000 0.433 115 Q N -0.099 119.710 119.800 0.014 0.000 2.084 115 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 115 Q C 2.352 178.368 176.000 0.026 0.000 0.978 115 Q CA 1.433 57.245 55.803 0.014 0.000 0.844 115 Q CB -0.132 28.607 28.738 0.001 0.000 0.898 115 Q HN 0.532 nan 8.270 nan 0.000 0.426 116 I N 0.529 121.123 120.570 0.040 0.000 2.208 116 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 116 I C 1.755 177.901 176.117 0.049 0.000 1.097 116 I CA 1.207 62.543 61.300 0.061 0.000 1.363 116 I CB -0.068 37.978 38.000 0.078 0.000 1.051 116 I HN 0.191 nan 8.210 nan 0.000 0.413 117 L N 0.018 121.271 121.223 0.049 0.000 2.592 117 L HA 0.093 4.433 4.340 -0.001 0.000 0.227 117 L C 0.826 177.720 176.870 0.040 0.000 1.127 117 L CA 0.143 55.014 54.840 0.052 0.000 0.884 117 L CB -0.540 41.560 42.059 0.068 0.000 1.065 117 L HN 0.419 nan 8.230 nan 0.000 0.457 118 N N 0.847 119.566 118.700 0.032 0.000 2.754 118 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 118 N C -0.452 175.072 175.510 0.025 0.000 1.093 118 N CA -0.034 53.032 53.050 0.025 0.000 0.699 118 N CB -0.599 37.902 38.487 0.024 0.000 1.016 118 N HN 0.296 nan 8.380 nan 0.000 0.552 119 L N -0.177 121.062 121.223 0.027 0.000 2.298 119 L HA 0.664 5.004 4.340 -0.001 0.000 0.268 119 L C 0.893 177.776 176.870 0.021 0.000 1.010 119 L CA -0.468 54.388 54.840 0.026 0.000 0.812 119 L CB 1.937 44.016 42.059 0.034 0.000 1.331 119 L HN 0.249 nan 8.230 nan 0.000 0.450 120 T N -4.556 110.010 114.554 0.020 0.000 2.865 120 T HA 0.302 4.651 4.350 -0.001 0.000 0.294 120 T C 0.369 175.082 174.700 0.021 0.000 1.119 120 T CA -0.748 61.362 62.100 0.017 0.000 1.007 120 T CB 1.800 70.675 68.868 0.012 0.000 1.225 120 T HN 0.432 nan 8.240 nan 0.000 0.515 121 E N 0.543 120.755 120.200 0.021 0.000 2.204 121 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 121 E C 1.615 178.226 176.600 0.019 0.000 0.989 121 E CA 0.988 57.402 56.400 0.023 0.000 0.824 121 E CB -0.275 29.439 29.700 0.023 0.000 0.756 121 E HN 0.672 nan 8.360 nan 0.000 0.477 122 N N -0.135 118.575 118.700 0.015 0.000 2.171 122 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 122 N C 1.846 177.363 175.510 0.013 0.000 1.021 122 N CA 1.618 54.675 53.050 0.012 0.000 0.854 122 N CB 0.050 38.543 38.487 0.010 0.000 0.994 122 N HN 0.162 nan 8.380 nan 0.000 0.426 123 T N -0.871 113.692 114.554 0.015 0.000 3.043 123 T HA 0.059 4.409 4.350 -0.001 0.000 0.263 123 T C 0.849 175.560 174.700 0.019 0.000 1.094 123 T CA -0.098 62.011 62.100 0.015 0.000 1.127 123 T CB -0.085 68.792 68.868 0.016 0.000 0.905 123 T HN 0.014 nan 8.240 nan 0.000 0.490 124 L N 4.093 125.329 121.223 0.022 0.000 2.562 124 L HA 0.305 4.644 4.340 -0.001 0.000 0.271 124 L C -0.014 176.868 176.870 0.020 0.000 1.167 124 L CA 0.881 55.736 54.840 0.025 0.000 0.917 124 L CB -0.173 41.905 42.059 0.031 0.000 1.187 124 L HN 0.602 nan 8.230 nan 0.000 0.482 125 T N 1.094 115.659 114.554 0.019 0.000 2.883 125 T HA 0.366 4.715 4.350 -0.001 0.000 0.296 125 T C 0.847 175.555 174.700 0.013 0.000 1.117 125 T CA -0.892 61.216 62.100 0.014 0.000 1.006 125 T CB 1.775 70.650 68.868 0.012 0.000 1.191 125 T HN 0.562 nan 8.240 nan 0.000 0.508 126 K N 0.210 120.615 120.400 0.008 0.000 2.097 126 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 126 K C 2.195 178.801 176.600 0.009 0.000 1.049 126 K CA 1.427 57.717 56.287 0.004 0.000 0.933 126 K CB -0.096 32.403 32.500 -0.002 0.000 0.717 126 K HN 0.645 nan 8.250 nan 0.000 0.442 127 K N 1.492 121.899 120.400 0.011 0.000 2.031 127 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 127 K C 2.137 178.750 176.600 0.022 0.000 1.049 127 K CA 1.483 57.779 56.287 0.015 0.000 0.939 127 K CB 0.040 32.547 32.500 0.012 0.000 0.717 127 K HN -0.178 nan 8.250 nan 0.000 0.438 128 K N 0.937 121.350 120.400 0.022 0.000 2.147 128 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 128 K C 1.984 178.607 176.600 0.038 0.000 1.049 128 K CA 0.973 57.276 56.287 0.027 0.000 0.936 128 K CB -0.335 32.179 32.500 0.024 0.000 0.722 128 K HN 0.210 nan 8.250 nan 0.000 0.446 129 L N 1.258 122.503 121.223 0.036 0.000 2.046 129 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 129 L C 2.117 179.027 176.870 0.066 0.000 1.077 129 L CA 1.939 56.807 54.840 0.046 0.000 0.747 129 L CB -0.683 41.392 42.059 0.027 0.000 0.896 129 L HN 0.229 nan 8.230 nan 0.000 0.432 130 K N -0.524 119.905 120.400 0.049 0.000 2.057 130 K HA -0.260 4.060 4.320 -0.001 0.000 0.207 130 K C 2.149 178.809 176.600 0.101 0.000 1.049 130 K CA 1.782 58.111 56.287 0.069 0.000 0.931 130 K CB -0.217 32.307 32.500 0.041 0.000 0.714 130 K HN 0.585 nan 8.250 nan 0.000 0.440 131 E N 0.376 120.617 120.200 0.067 0.000 2.023 131 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 131 E C 1.952 178.587 176.600 0.059 0.000 1.003 131 E CA 1.993 58.426 56.400 0.055 0.000 0.809 131 E CB -0.056 29.666 29.700 0.038 0.000 0.755 131 E HN 0.276 nan 8.360 nan 0.000 0.449 132 V N -0.609 119.344 119.914 0.065 0.000 2.427 132 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 132 V C 2.614 178.751 176.094 0.073 0.000 1.051 132 V CA 2.236 64.572 62.300 0.059 0.000 1.048 132 V CB -1.044 30.812 31.823 0.055 0.000 0.666 132 V HN 0.420 nan 8.190 nan 0.000 0.456 133 H N 1.620 120.699 119.070 0.016 0.000 2.321 133 H HA -0.207 4.349 4.556 -0.001 0.000 0.300 133 H C 2.531 177.870 175.328 0.017 0.000 1.087 133 H CA 2.487 58.544 56.048 0.014 0.000 1.319 133 H CB -0.000 29.770 29.762 0.014 0.000 1.379 133 H HN 0.502 nan 8.280 nan 0.000 0.501 134 R N 1.055 121.556 120.500 0.002 0.000 2.073 134 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 134 R C 2.651 178.911 176.300 -0.066 0.000 1.134 134 R CA 1.815 57.888 56.100 -0.045 0.000 0.952 134 R CB -0.241 30.088 30.300 0.048 0.000 0.850 134 R HN 0.258 nan 8.270 nan 0.000 0.433 135 K N 0.489 120.873 120.400 -0.026 0.000 2.026 135 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 135 K C 2.074 178.653 176.600 -0.036 0.000 1.048 135 K CA 1.860 58.136 56.287 -0.019 0.000 0.929 135 K CB -0.144 32.357 32.500 0.001 0.000 0.713 135 K HN 0.286 nan 8.250 nan 0.000 0.439 136 I N 0.693 121.231 120.570 -0.054 0.000 2.252 136 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 136 I C 2.610 178.671 176.117 -0.093 0.000 1.102 136 I CA 0.772 62.038 61.300 -0.056 0.000 1.385 136 I CB -0.174 37.805 38.000 -0.035 0.000 1.064 136 I HN 0.274 nan 8.210 nan 0.000 0.414 137 M N 0.963 120.448 119.600 -0.191 0.000 2.080 137 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 137 M C 2.108 178.375 176.300 -0.055 0.000 1.068 137 M CA 1.943 57.121 55.300 -0.204 0.000 1.109 137 M CB -0.582 31.770 32.600 -0.413 0.000 1.342 137 M HN 0.109 nan 8.290 nan 0.000 0.405 138 L N -0.596 120.610 121.223 -0.027 0.000 2.046 138 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 138 L C 2.438 179.333 176.870 0.042 0.000 1.077 138 L CA 1.242 56.105 54.840 0.038 0.000 0.747 138 L CB -0.990 41.074 42.059 0.010 0.000 0.896 138 L HN 0.439 nan 8.230 nan 0.000 0.432 139 A N -0.292 122.535 122.820 0.011 0.000 2.015 139 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 139 A C 1.698 179.294 177.584 0.020 0.000 1.163 139 A CA 1.761 53.806 52.037 0.014 0.000 0.646 139 A CB -0.495 18.507 19.000 0.003 0.000 0.806 139 A HN 0.489 nan 8.150 nan 0.000 0.448 140 N N -1.043 117.661 118.700 0.007 0.000 2.214 140 N HA 0.055 4.794 4.740 -0.001 0.000 0.214 140 N C 0.057 175.561 175.510 -0.011 0.000 1.132 140 N CA -0.164 52.881 53.050 -0.008 0.000 0.856 140 N CB 0.100 38.562 38.487 -0.041 0.000 1.020 140 N HN 0.453 nan 8.380 nan 0.000 0.509 141 H N 1.230 120.283 119.070 -0.029 0.000 2.964 141 H HA 0.028 4.584 4.556 -0.001 0.000 0.328 141 H C -1.641 173.681 175.328 -0.010 0.000 1.030 141 H CA -0.978 55.055 56.048 -0.024 0.000 1.445 141 H CB 1.316 31.064 29.762 -0.023 0.000 1.449 141 H HN 0.092 nan 8.280 nan 0.000 0.581 142 P HA -0.100 nan 4.420 nan 0.000 0.220 142 P C 0.857 178.281 177.300 0.207 0.000 1.148 142 P CA 0.866 64.013 63.100 0.078 0.000 0.803 142 P CB 0.424 32.116 31.700 -0.013 0.000 0.782 143 D N -0.197 120.483 120.400 0.467 0.000 2.263 143 D HA -0.113 4.526 4.640 -0.001 0.000 0.208 143 D C 0.854 177.197 176.300 0.072 0.000 0.971 143 D CA 1.164 55.268 54.000 0.173 0.000 0.867 143 D CB -0.288 40.487 40.800 -0.042 0.000 0.929 143 D HN 0.290 nan 8.370 nan 0.000 0.492 144 K N -0.683 119.777 120.400 0.100 0.000 2.681 144 K HA 0.382 4.702 4.320 -0.001 0.000 0.211 144 K C 0.811 177.441 176.600 0.051 0.000 1.075 144 K CA 0.123 56.440 56.287 0.050 0.000 1.141 144 K CB 1.084 33.609 32.500 0.043 0.000 0.896 144 K HN 0.034 nan 8.250 nan 0.000 0.470 145 G N 0.554 109.386 108.800 0.054 0.000 2.176 145 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 145 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 145 G C 0.526 175.450 174.900 0.039 0.000 0.979 145 G CA -0.255 44.868 45.100 0.039 0.000 0.641 145 G HN 0.539 nan 8.290 nan 0.000 0.530 146 G N -0.101 108.728 108.800 0.049 0.000 2.684 146 G HA2 0.497 4.457 3.960 -0.001 0.000 0.255 146 G HA3 0.497 4.457 3.960 -0.001 0.000 0.255 146 G C 0.453 175.369 174.900 0.026 0.000 1.219 146 G CA 0.955 46.073 45.100 0.030 0.000 0.901 146 G HN 1.395 nan 8.290 nan 0.000 0.548 147 S N 0.499 116.214 115.700 0.025 0.000 2.452 147 S HA 0.367 4.837 4.470 -0.001 0.000 0.284 147 S C -1.079 173.542 174.600 0.035 0.000 1.171 147 S CA -1.291 56.939 58.200 0.049 0.000 1.064 147 S CB 1.486 64.735 63.200 0.081 0.000 0.967 147 S HN 0.236 nan 8.310 nan 0.000 0.484 148 P HA -0.115 nan 4.420 nan 0.000 0.216 148 P C 1.021 178.364 177.300 0.071 0.000 1.150 148 P CA 1.114 64.233 63.100 0.031 0.000 0.843 148 P CB -0.026 31.700 31.700 0.043 0.000 0.787 149 F N -0.121 119.794 119.950 -0.059 0.000 2.113 149 F HA -0.152 4.374 4.527 -0.001 0.000 0.297 149 F C 1.944 177.665 175.800 -0.132 0.000 1.103 149 F CA 1.012 58.957 58.000 -0.092 0.000 1.248 149 F CB -0.438 38.524 39.000 -0.064 0.000 0.999 149 F HN -0.260 nan 8.300 nan 0.000 0.475 150 L N 0.395 121.506 121.223 -0.187 0.000 2.012 150 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 150 L C 2.891 179.627 176.870 -0.224 0.000 1.073 150 L CA 1.253 55.944 54.840 -0.247 0.000 0.748 150 L CB -1.382 40.642 42.059 -0.058 0.000 0.891 150 L HN 0.264 nan 8.230 nan 0.000 0.431 151 A N -0.242 122.487 122.820 -0.152 0.000 1.877 151 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 151 A C 2.371 179.869 177.584 -0.143 0.000 1.186 151 A CA 2.406 54.353 52.037 -0.151 0.000 0.620 151 A CB -1.027 17.869 19.000 -0.174 0.000 0.822 151 A HN 0.404 nan 8.150 nan 0.000 0.443 152 T N 0.205 114.673 114.554 -0.144 0.000 2.699 152 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 152 T C 1.920 176.502 174.700 -0.196 0.000 1.036 152 T CA 1.726 63.751 62.100 -0.125 0.000 1.147 152 T CB -0.172 68.659 68.868 -0.061 0.000 0.862 152 T HN 0.344 nan 8.240 nan 0.000 0.446 153 K N 0.767 120.938 120.400 -0.381 0.000 2.155 153 K HA 0.183 4.503 4.320 -0.001 0.000 0.203 153 K C 2.197 178.686 176.600 -0.185 0.000 1.052 153 K CA 0.695 56.724 56.287 -0.429 0.000 0.948 153 K CB -0.593 31.384 32.500 -0.872 0.000 0.728 153 K HN 0.413 nan 8.250 nan 0.000 0.448 154 I N 1.583 122.079 120.570 -0.124 0.000 2.179 154 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 154 I C 1.857 178.034 176.117 0.101 0.000 1.088 154 I CA 1.023 62.322 61.300 -0.002 0.000 1.357 154 I CB -0.306 37.670 38.000 -0.039 0.000 1.051 154 I HN 0.132 nan 8.210 nan 0.000 0.409 155 N N 0.815 119.559 118.700 0.074 0.000 2.120 155 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 155 N C 1.750 177.279 175.510 0.032 0.000 1.024 155 N CA 1.327 54.441 53.050 0.106 0.000 0.852 155 N CB -0.244 38.283 38.487 0.067 0.000 1.003 155 N HN 0.431 nan 8.380 nan 0.000 0.424 156 E N 0.805 121.005 120.200 0.001 0.000 2.077 156 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 156 E C 1.990 178.631 176.600 0.068 0.000 0.989 156 E CA 1.067 57.478 56.400 0.019 0.000 0.800 156 E CB -0.123 29.564 29.700 -0.023 0.000 0.746 156 E HN 0.337 nan 8.360 nan 0.000 0.452 157 A N 1.959 124.803 122.820 0.041 0.000 1.903 157 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 157 A C 2.113 179.761 177.584 0.108 0.000 1.191 157 A CA 1.917 53.997 52.037 0.071 0.000 0.638 157 A CB -0.472 18.560 19.000 0.052 0.000 0.823 157 A HN 0.066 nan 8.150 nan 0.000 0.451 158 K N -0.979 119.455 120.400 0.057 0.000 2.062 158 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 158 K C 1.307 177.891 176.600 -0.026 0.000 1.051 158 K CA 1.483 57.759 56.287 -0.018 0.000 0.941 158 K CB -0.252 32.119 32.500 -0.215 0.000 0.719 158 K HN 0.397 nan 8.250 nan 0.000 0.440 159 D N 0.361 120.751 120.400 -0.017 0.000 2.117 159 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 159 D C 1.680 177.984 176.300 0.005 0.000 0.982 159 D CA 0.786 54.773 54.000 -0.022 0.000 0.828 159 D CB -0.334 40.459 40.800 -0.011 0.000 0.967 159 D HN 0.163 nan 8.370 nan 0.000 0.464 160 F N 1.428 121.358 119.950 -0.034 0.000 2.091 160 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 160 F C 2.188 177.977 175.800 -0.019 0.000 1.103 160 F CA 1.365 59.353 58.000 -0.020 0.000 1.228 160 F CB -0.254 38.740 39.000 -0.011 0.000 0.984 160 F HN -0.108 nan 8.300 nan 0.000 0.477 161 L N -0.219 121.102 121.223 0.163 0.000 2.056 161 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 161 L C 2.419 179.262 176.870 -0.045 0.000 1.078 161 L CA 1.429 56.322 54.840 0.089 0.000 0.749 161 L CB -0.793 41.340 42.059 0.123 0.000 0.901 161 L HN 0.164 nan 8.230 nan 0.000 0.433 162 E N 0.195 120.362 120.200 -0.054 0.000 2.058 162 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 162 E C 2.177 178.712 176.600 -0.110 0.000 0.997 162 E CA 1.159 57.515 56.400 -0.073 0.000 0.801 162 E CB -0.070 29.588 29.700 -0.070 0.000 0.746 162 E HN 0.311 nan 8.360 nan 0.000 0.450 163 K N 1.014 121.319 120.400 -0.157 0.000 2.057 163 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 163 K C 2.294 178.748 176.600 -0.243 0.000 1.049 163 K CA 0.832 57.004 56.287 -0.192 0.000 0.931 163 K CB -0.048 32.318 32.500 -0.223 0.000 0.714 163 K HN -0.029 nan 8.250 nan 0.000 0.440 164 R N -0.065 120.222 120.500 -0.355 0.000 2.073 164 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 164 R C 0.154 176.365 176.300 -0.148 0.000 1.134 164 R CA 1.547 57.459 56.100 -0.315 0.000 0.952 164 R CB -0.090 30.001 30.300 -0.349 0.000 0.850 164 R HN 0.342 nan 8.270 nan 0.000 0.433 165 G N -0.263 108.474 108.800 -0.105 0.000 2.592 165 G HA2 0.044 4.004 3.960 -0.001 0.000 0.685 165 G HA3 0.044 4.004 3.960 -0.001 0.000 0.685 165 G C -1.094 173.789 174.900 -0.029 0.000 1.278 165 G CA -0.547 44.519 45.100 -0.058 0.000 0.822 165 G HN 0.202 nan 8.290 nan 0.000 0.652 166 I N 0.982 121.541 120.570 -0.019 0.000 2.569 166 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 166 I C 1.010 177.125 176.117 -0.004 0.000 1.088 166 I CA -0.464 60.834 61.300 -0.004 0.000 1.047 166 I CB 2.338 40.337 38.000 -0.003 0.000 1.237 166 I HN 0.782 nan 8.210 nan 0.000 0.421 167 S N 3.939 119.640 115.700 0.001 0.000 2.540 167 S HA 0.269 4.739 4.470 -0.001 0.000 0.218 167 S C 0.222 174.823 174.600 0.002 0.000 0.977 167 S CA -0.190 58.010 58.200 0.001 0.000 0.918 167 S CB -0.043 63.159 63.200 0.003 0.000 0.806 167 S HN 0.746 nan 8.310 nan 0.000 0.496 168 K N 0.000 120.402 120.400 0.004 0.000 0.000 168 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 168 K CA 0.000 56.289 56.287 0.004 0.000 0.000 168 K CB 0.000 32.503 32.500 0.006 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000