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 1y8o_1_B DATA FIRST_RESID 128 DATA SEQUENCE SYPPHMQVLL PALSPTMTMG TVQRWEKKVG EKLSEGDLLA EIETDKATIG DATA SEQUENCE FEVQEEGYLA KILVPEGTRD VPLGTPLCII VEKEADISAF ADYXXXXXTD DATA SEQUENCE LK 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 128 S HA 0.000 nan 4.470 nan 0.000 0.327 128 S C 0.000 174.421 174.600 -0.298 0.000 1.055 128 S CA 0.000 58.100 58.200 -0.166 0.000 1.107 128 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 129 Y N 4.117 124.407 120.300 -0.018 0.000 2.419 129 Y HA 0.696 5.246 4.550 0.000 0.000 0.328 129 Y C -2.185 173.740 175.900 0.042 0.000 1.162 129 Y CA -1.754 56.281 58.100 -0.108 0.000 1.174 129 Y CB 0.631 38.978 38.460 -0.188 0.000 1.228 129 Y HN 0.333 nan 8.280 nan 0.000 0.473 130 P HA 0.090 nan 4.420 nan 0.000 0.270 130 P C -2.730 174.823 177.300 0.421 0.000 1.223 130 P CA -1.334 61.916 63.100 0.250 0.000 0.785 130 P CB -0.077 31.754 31.700 0.218 0.000 0.923 131 P HA -0.001 nan 4.420 nan 0.000 0.261 131 P C -0.074 177.388 177.300 0.271 0.000 1.183 131 P CA 1.030 64.262 63.100 0.220 0.000 0.761 131 P CB -0.073 31.696 31.700 0.116 0.000 0.785 132 H N 2.154 121.298 119.070 0.123 0.000 2.942 132 H HA 0.710 5.266 4.556 0.000 0.000 0.316 132 H C -1.522 173.790 175.328 -0.027 0.000 1.323 132 H CA -1.040 55.005 56.048 -0.005 0.000 1.144 132 H CB 1.480 31.178 29.762 -0.107 0.000 1.866 132 H HN 0.258 nan 8.280 nan 0.000 0.545 133 M N 1.500 121.063 119.600 -0.062 0.000 2.371 133 M HA 0.217 4.697 4.480 0.000 0.000 0.287 133 M C -1.659 174.643 176.300 0.002 0.000 1.149 133 M CA -0.293 54.963 55.300 -0.072 0.000 0.929 133 M CB 2.943 35.512 32.600 -0.051 0.000 1.683 133 M HN 0.798 nan 8.290 nan 0.000 0.470 134 Q N 2.247 122.065 119.800 0.031 0.000 2.243 134 Q HA 0.510 4.850 4.340 0.000 0.000 0.252 134 Q C -0.900 175.137 176.000 0.062 0.000 0.909 134 Q CA -0.545 55.293 55.803 0.058 0.000 0.922 134 Q CB 2.278 31.072 28.738 0.095 0.000 1.215 134 Q HN 0.503 nan 8.270 nan 0.000 0.427 135 V N 5.223 125.188 119.914 0.085 0.000 2.353 135 V HA 0.216 4.336 4.120 0.000 0.000 0.264 135 V C -0.039 176.156 176.094 0.168 0.000 1.049 135 V CA -0.325 62.060 62.300 0.142 0.000 0.896 135 V CB 0.188 32.121 31.823 0.183 0.000 1.025 135 V HN 0.603 nan 8.190 nan 0.000 0.475 136 L N 5.030 126.334 121.223 0.135 0.000 2.375 136 L HA 0.446 4.786 4.340 0.000 0.000 0.271 136 L C 0.012 176.914 176.870 0.054 0.000 1.107 136 L CA -0.794 54.101 54.840 0.092 0.000 0.806 136 L CB 1.093 43.188 42.059 0.060 0.000 1.146 136 L HN 0.458 nan 8.230 nan 0.000 0.447 137 L N 5.501 126.711 121.223 -0.022 0.000 2.456 137 L HA 0.293 4.633 4.340 0.000 0.000 0.277 137 L C -2.263 174.510 176.870 -0.162 0.000 1.124 137 L CA -0.839 53.899 54.840 -0.171 0.000 0.880 137 L CB 0.031 41.996 42.059 -0.157 0.000 1.192 137 L HN 0.308 nan 8.230 nan 0.000 0.463 138 P HA 0.298 nan 4.420 nan 0.000 0.278 138 P C -1.316 175.897 177.300 -0.144 0.000 1.266 138 P CA -0.713 62.309 63.100 -0.130 0.000 0.807 138 P CB 0.699 32.347 31.700 -0.087 0.000 1.094 139 A N 1.540 124.309 122.820 -0.086 0.000 2.476 139 A HA 0.124 4.444 4.320 0.000 0.000 0.275 139 A C 0.549 178.087 177.584 -0.077 0.000 1.133 139 A CA 0.211 52.203 52.037 -0.076 0.000 0.797 139 A CB -1.101 17.872 19.000 -0.047 0.000 1.081 139 A HN 0.449 nan 8.150 nan 0.000 0.510 140 L N 2.207 123.371 121.223 -0.099 0.000 2.607 140 L HA 0.215 4.555 4.340 0.000 0.000 0.228 140 L C 1.107 177.950 176.870 -0.046 0.000 1.123 140 L CA 1.096 55.887 54.840 -0.081 0.000 0.890 140 L CB -0.883 41.099 42.059 -0.129 0.000 1.103 140 L HN 0.808 nan 8.230 nan 0.000 0.468 141 S N -1.744 113.929 115.700 -0.044 0.000 2.570 141 S HA 0.540 5.010 4.470 0.000 0.000 0.270 141 S C -2.396 172.187 174.600 -0.029 0.000 1.149 141 S CA -0.777 57.404 58.200 -0.031 0.000 0.837 141 S CB 1.644 64.824 63.200 -0.033 0.000 1.124 141 S HN -0.128 nan 8.310 nan 0.000 0.465 142 P HA 0.096 nan 4.420 nan 0.000 0.233 142 P C 1.036 178.324 177.300 -0.020 0.000 1.167 142 P CA 1.082 64.171 63.100 -0.018 0.000 0.770 142 P CB -0.204 31.488 31.700 -0.013 0.000 0.837 143 T N -6.002 108.538 114.554 -0.023 0.000 3.010 143 T HA 0.236 4.586 4.350 0.000 0.000 0.257 143 T C 0.675 175.358 174.700 -0.027 0.000 1.020 143 T CA -0.308 61.779 62.100 -0.022 0.000 0.938 143 T CB -0.554 68.302 68.868 -0.019 0.000 1.049 143 T HN -0.036 nan 8.240 nan 0.000 0.522 144 M N 4.029 123.608 119.600 -0.035 0.000 2.303 144 M HA 0.160 4.641 4.480 0.000 0.000 0.350 144 M C 1.073 177.348 176.300 -0.043 0.000 1.518 144 M CA 0.576 55.850 55.300 -0.044 0.000 1.070 144 M CB 0.778 33.343 32.600 -0.059 0.000 1.910 144 M HN 0.336 nan 8.290 nan 0.000 0.458 145 T N 2.326 116.856 114.554 -0.040 0.000 2.985 145 T HA 0.342 4.692 4.350 0.000 0.000 0.254 145 T C 0.273 174.949 174.700 -0.041 0.000 1.021 145 T CA -0.017 62.062 62.100 -0.036 0.000 0.957 145 T CB 0.067 68.920 68.868 -0.026 0.000 1.047 145 T HN 0.792 nan 8.240 nan 0.000 0.511 146 M N -1.087 118.483 119.600 -0.049 0.000 2.732 146 M HA 0.747 5.227 4.480 0.000 0.000 0.272 146 M C -1.448 174.811 176.300 -0.067 0.000 1.203 146 M CA -1.028 54.240 55.300 -0.053 0.000 0.841 146 M CB 1.483 34.061 32.600 -0.038 0.000 1.685 146 M HN 0.049 nan 8.290 nan 0.000 0.492 147 G N 0.296 109.051 108.800 -0.076 0.000 2.704 147 G HA2 0.656 4.616 3.960 0.000 0.000 0.293 147 G HA3 0.656 4.616 3.960 0.000 0.000 0.293 147 G C -1.797 173.055 174.900 -0.081 0.000 1.421 147 G CA -0.581 44.465 45.100 -0.090 0.000 0.870 147 G HN 0.732 nan 8.290 nan 0.000 0.492 148 T N 0.836 115.342 114.554 -0.080 0.000 2.799 148 T HA 0.393 4.743 4.350 0.000 0.000 0.286 148 T C 0.270 174.904 174.700 -0.109 0.000 0.973 148 T CA -0.191 61.866 62.100 -0.073 0.000 1.035 148 T CB 1.476 70.311 68.868 -0.055 0.000 0.932 148 T HN 0.345 nan 8.240 nan 0.000 0.469 149 V N 5.002 124.846 119.914 -0.117 0.000 2.370 149 V HA 0.112 4.232 4.120 0.000 0.000 0.257 149 V C 1.472 177.467 176.094 -0.166 0.000 1.064 149 V CA 0.077 62.255 62.300 -0.205 0.000 0.975 149 V CB 0.658 32.338 31.823 -0.238 0.000 1.067 149 V HN 0.927 nan 8.190 nan 0.000 0.485 150 Q N 4.451 124.153 119.800 -0.164 0.000 2.123 150 Q HA 0.115 4.455 4.340 0.000 0.000 0.196 150 Q C 1.021 176.965 176.000 -0.093 0.000 0.958 150 Q CA 0.861 56.604 55.803 -0.100 0.000 0.841 150 Q CB 0.479 29.170 28.738 -0.078 0.000 0.915 150 Q HN 0.666 nan 8.270 nan 0.000 0.455 151 R N -0.734 119.670 120.500 -0.159 0.000 2.536 151 R HA 0.160 4.500 4.340 0.000 0.000 0.269 151 R C -2.181 174.018 176.300 -0.168 0.000 1.113 151 R CA -0.483 55.563 56.100 -0.091 0.000 0.948 151 R CB 0.845 31.127 30.300 -0.030 0.000 1.237 151 R HN 0.056 nan 8.270 nan 0.000 0.441 152 W N 3.285 124.599 121.300 0.023 0.000 2.315 152 W HA 0.255 4.915 4.660 -0.000 0.000 0.316 152 W C 0.954 177.479 176.519 0.009 0.000 1.211 152 W CA -0.231 57.127 57.345 0.020 0.000 1.201 152 W CB 1.117 30.586 29.460 0.015 0.000 1.184 152 W HN 0.437 nan 8.180 nan 0.000 0.544 153 E N 2.471 122.825 120.200 0.256 0.000 2.501 153 E HA 0.118 4.468 4.350 0.000 0.000 0.200 153 E C 0.024 176.699 176.600 0.125 0.000 1.016 153 E CA 0.242 56.725 56.400 0.138 0.000 0.921 153 E CB 0.444 30.185 29.700 0.067 0.000 1.034 153 E HN 0.266 nan 8.360 nan 0.000 0.468 154 K N 0.807 121.314 120.400 0.178 0.000 2.469 154 K HA 0.417 4.737 4.320 0.000 0.000 0.254 154 K C -0.089 176.534 176.600 0.039 0.000 0.939 154 K CA -0.651 55.686 56.287 0.084 0.000 0.812 154 K CB 2.543 35.081 32.500 0.063 0.000 1.301 154 K HN -0.203 nan 8.250 nan 0.000 0.433 155 K N 1.070 121.467 120.400 -0.005 0.000 2.118 155 K HA 0.335 4.655 4.320 0.000 0.000 0.254 155 K C -0.178 176.378 176.600 -0.072 0.000 0.961 155 K CA -0.948 55.315 56.287 -0.041 0.000 0.876 155 K CB 1.904 34.395 32.500 -0.014 0.000 1.077 155 K HN 0.254 nan 8.250 nan 0.000 0.440 156 V N 1.894 121.743 119.914 -0.109 0.000 2.557 156 V HA 0.038 4.158 4.120 0.000 0.000 0.301 156 V C 1.451 177.524 176.094 -0.036 0.000 1.026 156 V CA 1.948 64.189 62.300 -0.099 0.000 1.137 156 V CB 0.090 31.847 31.823 -0.111 0.000 0.917 156 V HN 1.179 nan 8.190 nan 0.000 0.484 157 G N 3.956 112.755 108.800 -0.000 0.000 2.307 157 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 157 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 157 G C 0.108 175.087 174.900 0.132 0.000 1.005 157 G CA -0.031 45.099 45.100 0.051 0.000 0.634 157 G HN 0.623 nan 8.290 nan 0.000 0.496 158 E N 1.270 121.512 120.200 0.070 0.000 2.373 158 E HA 0.406 4.756 4.350 0.000 0.000 0.267 158 E C 0.424 177.016 176.600 -0.012 0.000 1.032 158 E CA -0.300 56.129 56.400 0.048 0.000 0.889 158 E CB 0.939 30.638 29.700 -0.002 0.000 0.984 158 E HN 0.375 nan 8.360 nan 0.000 0.425 159 K N 3.090 123.412 120.400 -0.131 0.000 2.448 159 K HA 0.087 4.407 4.320 0.000 0.000 0.278 159 K C -0.951 175.458 176.600 -0.317 0.000 1.009 159 K CA 0.031 56.010 56.287 -0.513 0.000 0.995 159 K CB 0.343 32.579 32.500 -0.440 0.000 0.917 159 K HN 0.380 nan 8.250 nan 0.000 0.481 160 L N 3.435 124.443 121.223 -0.358 0.000 2.305 160 L HA 0.312 4.652 4.340 0.000 0.000 0.284 160 L C -0.441 176.312 176.870 -0.196 0.000 1.013 160 L CA -0.762 53.950 54.840 -0.212 0.000 0.819 160 L CB 1.929 43.888 42.059 -0.167 0.000 1.227 160 L HN 0.620 nan 8.230 nan 0.000 0.417 161 S N 1.240 116.854 115.700 -0.144 0.000 2.578 161 S HA 0.192 4.662 4.470 0.000 0.000 0.283 161 S C -0.205 174.337 174.600 -0.096 0.000 1.195 161 S CA -0.631 57.502 58.200 -0.112 0.000 1.050 161 S CB 1.647 64.793 63.200 -0.090 0.000 1.012 161 S HN 0.595 nan 8.310 nan 0.000 0.511 162 E N 0.673 120.825 120.200 -0.081 0.000 2.585 162 E HA 0.242 4.592 4.350 0.000 0.000 0.252 162 E C 1.106 177.665 176.600 -0.068 0.000 0.981 162 E CA 0.948 57.305 56.400 -0.072 0.000 0.943 162 E CB -0.273 29.395 29.700 -0.053 0.000 0.923 162 E HN 0.922 nan 8.360 nan 0.000 0.486 163 G N 3.813 112.565 108.800 -0.080 0.000 2.175 163 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 163 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 163 G C -0.215 174.639 174.900 -0.076 0.000 0.982 163 G CA 0.050 45.107 45.100 -0.071 0.000 0.641 163 G HN 0.640 nan 8.290 nan 0.000 0.527 164 D N -0.032 120.316 120.400 -0.088 0.000 2.382 164 D HA 0.389 5.029 4.640 0.000 0.000 0.240 164 D C 0.773 177.017 176.300 -0.093 0.000 1.146 164 D CA -0.366 53.586 54.000 -0.079 0.000 0.897 164 D CB 1.022 41.774 40.800 -0.079 0.000 1.197 164 D HN 0.259 nan 8.370 nan 0.000 0.432 165 L N 2.350 123.535 121.223 -0.064 0.000 2.418 165 L HA 0.056 4.396 4.340 0.000 0.000 0.274 165 L C 0.389 177.228 176.870 -0.052 0.000 1.135 165 L CA 0.128 54.934 54.840 -0.058 0.000 0.870 165 L CB 0.575 42.619 42.059 -0.025 0.000 1.154 165 L HN 0.364 nan 8.230 nan 0.000 0.462 166 L N 5.259 126.427 121.223 -0.092 0.000 2.349 166 L HA 0.674 5.014 4.340 0.000 0.000 0.200 166 L C 0.426 177.329 176.870 0.056 0.000 1.064 166 L CA 1.148 55.974 54.840 -0.023 0.000 0.821 166 L CB -0.025 41.928 42.059 -0.176 0.000 1.027 166 L HN 0.741 nan 8.230 nan 0.000 0.476 167 A N -0.831 121.968 122.820 -0.035 0.000 2.594 167 A HA 0.649 4.969 4.320 0.000 0.000 0.295 167 A C -1.405 176.137 177.584 -0.071 0.000 1.071 167 A CA -0.739 51.203 52.037 -0.159 0.000 0.685 167 A CB 0.853 19.544 19.000 -0.516 0.000 1.285 167 A HN 0.053 nan 8.150 nan 0.000 0.405 168 E N 1.632 121.764 120.200 -0.114 0.000 2.229 168 E HA 0.413 4.763 4.350 0.000 0.000 0.283 168 E C -0.705 175.820 176.600 -0.124 0.000 1.030 168 E CA -0.287 56.066 56.400 -0.079 0.000 0.836 168 E CB 1.139 30.801 29.700 -0.063 0.000 1.068 168 E HN 0.410 nan 8.360 nan 0.000 0.401 169 I N 1.880 122.393 120.570 -0.096 0.000 2.389 169 I HA 0.229 4.399 4.170 0.000 0.000 0.288 169 I C 0.396 176.456 176.117 -0.095 0.000 0.999 169 I CA -0.624 60.598 61.300 -0.130 0.000 1.129 169 I CB 1.326 39.220 38.000 -0.177 0.000 1.288 169 I HN 0.480 nan 8.210 nan 0.000 0.444 170 E N 4.755 124.902 120.200 -0.089 0.000 2.166 170 E HA 0.498 4.848 4.350 0.000 0.000 0.275 170 E C -0.559 176.003 176.600 -0.063 0.000 0.941 170 E CA -0.340 56.021 56.400 -0.065 0.000 0.784 170 E CB 1.566 31.234 29.700 -0.053 0.000 1.115 170 E HN 0.742 nan 8.360 nan 0.000 0.399 171 T N 0.718 115.239 114.554 -0.054 0.000 2.938 171 T HA 0.145 4.495 4.350 0.000 0.000 0.285 171 T C 0.930 175.608 174.700 -0.036 0.000 1.028 171 T CA -0.673 61.398 62.100 -0.048 0.000 1.005 171 T CB 1.251 70.090 68.868 -0.049 0.000 1.157 171 T HN 0.393 nan 8.240 nan 0.000 0.550 172 D N 0.123 120.504 120.400 -0.031 0.000 2.382 172 D HA -0.173 4.467 4.640 0.000 0.000 0.194 172 D C 1.448 177.734 176.300 -0.023 0.000 1.026 172 D CA 1.549 55.534 54.000 -0.025 0.000 0.913 172 D CB 0.137 40.922 40.800 -0.024 0.000 0.894 172 D HN 0.490 nan 8.370 nan 0.000 0.453 173 K N -1.451 118.934 120.400 -0.025 0.000 2.399 173 K HA 0.499 4.819 4.320 0.000 0.000 0.196 173 K C 0.244 176.831 176.600 -0.022 0.000 1.103 173 K CA 0.430 56.704 56.287 -0.022 0.000 0.986 173 K CB 1.561 34.047 32.500 -0.023 0.000 0.952 173 K HN 0.117 nan 8.250 nan 0.000 0.541 174 A N 0.357 123.162 122.820 -0.026 0.000 2.567 174 A HA 0.519 4.839 4.320 0.000 0.000 0.291 174 A C -1.331 176.236 177.584 -0.029 0.000 1.048 174 A CA -0.593 51.430 52.037 -0.024 0.000 0.661 174 A CB 0.888 19.875 19.000 -0.022 0.000 1.288 174 A HN -0.050 nan 8.150 nan 0.000 0.424 175 T N 1.598 116.137 114.554 -0.025 0.000 2.756 175 T HA 0.595 4.945 4.350 0.000 0.000 0.290 175 T C -0.346 174.340 174.700 -0.023 0.000 0.985 175 T CA 0.164 62.246 62.100 -0.029 0.000 0.955 175 T CB 0.041 68.894 68.868 -0.025 0.000 0.930 175 T HN 0.418 nan 8.240 nan 0.000 0.451 176 I N 2.304 122.858 120.570 -0.026 0.000 2.378 176 I HA 0.428 4.598 4.170 0.000 0.000 0.291 176 I C 1.022 177.148 176.117 0.015 0.000 0.992 176 I CA -0.935 60.360 61.300 -0.009 0.000 1.154 176 I CB 1.587 39.575 38.000 -0.020 0.000 1.315 176 I HN 0.700 nan 8.210 nan 0.000 0.448 177 G N 6.138 114.956 108.800 0.029 0.000 2.389 177 G HA2 0.164 4.124 3.960 0.000 0.000 0.287 177 G HA3 0.164 4.124 3.960 0.000 0.000 0.287 177 G C -0.647 174.323 174.900 0.117 0.000 1.126 177 G CA -0.131 44.996 45.100 0.045 0.000 1.073 177 G HN 0.380 nan 8.290 nan 0.000 0.429 178 F N 2.640 122.550 119.950 -0.066 0.000 2.445 178 F HA 0.378 4.905 4.527 0.000 0.000 0.359 178 F C 0.444 176.221 175.800 -0.038 0.000 1.101 178 F CA -1.553 56.411 58.000 -0.060 0.000 1.177 178 F CB 0.803 39.747 39.000 -0.092 0.000 1.110 178 F HN 0.467 nan 8.300 nan 0.000 0.522 179 E N 4.086 124.143 120.200 -0.238 0.000 2.266 179 E HA 0.348 4.698 4.350 0.000 0.000 0.277 179 E C -0.769 175.502 176.600 -0.550 0.000 1.018 179 E CA -0.979 55.229 56.400 -0.320 0.000 0.840 179 E CB 1.681 31.306 29.700 -0.124 0.000 1.082 179 E HN 0.400 nan 8.360 nan 0.000 0.395 180 V N 3.858 123.542 119.914 -0.383 0.000 2.557 180 V HA -0.137 3.983 4.120 0.000 0.000 0.301 180 V C 0.676 176.652 176.094 -0.196 0.000 1.026 180 V CA 0.728 62.852 62.300 -0.293 0.000 1.137 180 V CB 0.500 32.216 31.823 -0.179 0.000 0.917 180 V HN 0.761 nan 8.190 nan 0.000 0.484 181 Q N 2.488 122.195 119.800 -0.156 0.000 2.384 181 Q HA 0.138 4.478 4.340 0.000 0.000 0.207 181 Q C 0.278 176.245 176.000 -0.054 0.000 0.904 181 Q CA 0.322 56.081 55.803 -0.075 0.000 0.933 181 Q CB 0.428 29.152 28.738 -0.024 0.000 1.077 181 Q HN 0.904 nan 8.270 nan 0.000 0.522 182 E N 0.879 121.041 120.200 -0.064 0.000 2.331 182 E HA 0.211 4.561 4.350 0.000 0.000 0.275 182 E C -1.013 175.547 176.600 -0.067 0.000 0.895 182 E CA -0.750 55.620 56.400 -0.051 0.000 0.753 182 E CB 1.108 30.788 29.700 -0.033 0.000 1.216 182 E HN 0.236 nan 8.360 nan 0.000 0.434 183 E N 1.072 121.234 120.200 -0.064 0.000 2.349 183 E HA 0.656 5.006 4.350 0.000 0.000 0.262 183 E C 0.258 176.806 176.600 -0.087 0.000 1.088 183 E CA -0.437 55.909 56.400 -0.091 0.000 0.899 183 E CB 1.089 30.736 29.700 -0.089 0.000 1.044 183 E HN 0.775 nan 8.360 nan 0.000 0.420 184 G N 0.530 109.236 108.800 -0.156 0.000 2.553 184 G HA2 0.123 4.083 3.960 0.000 0.000 0.106 184 G HA3 0.123 4.083 3.960 0.000 0.000 0.106 184 G C -1.784 172.899 174.900 -0.362 0.000 1.126 184 G CA -0.710 44.321 45.100 -0.114 0.000 1.075 184 G HN 0.482 nan 8.290 nan 0.000 0.472 185 Y N -0.492 119.771 120.300 -0.062 0.000 2.513 185 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 185 Y C 0.027 175.862 175.900 -0.107 0.000 1.055 185 Y CA -0.682 57.376 58.100 -0.069 0.000 1.020 185 Y CB 2.296 40.724 38.460 -0.052 0.000 1.301 185 Y HN 0.497 nan 8.280 nan 0.000 0.453 186 L N 3.084 124.318 121.223 0.017 0.000 2.456 186 L HA 0.246 4.586 4.340 0.000 0.000 0.277 186 L C 0.775 177.585 176.870 -0.101 0.000 1.124 186 L CA 0.172 54.963 54.840 -0.082 0.000 0.880 186 L CB 0.832 42.825 42.059 -0.110 0.000 1.192 186 L HN 1.045 nan 8.230 nan 0.000 0.463 187 A N 5.345 128.045 122.820 -0.199 0.000 1.911 187 A HA 0.048 4.368 4.320 0.000 0.000 0.212 187 A C 0.770 178.215 177.584 -0.231 0.000 1.189 187 A CA 0.686 52.577 52.037 -0.245 0.000 0.639 187 A CB 0.228 18.884 19.000 -0.573 0.000 0.839 187 A HN 0.665 nan 8.150 nan 0.000 0.449 188 K N -1.083 119.132 120.400 -0.307 0.000 2.578 188 K HA 0.574 4.894 4.320 0.000 0.000 0.269 188 K C -1.993 174.416 176.600 -0.318 0.000 0.941 188 K CA -0.526 55.598 56.287 -0.271 0.000 0.847 188 K CB 1.275 33.614 32.500 -0.268 0.000 1.397 188 K HN 0.149 nan 8.250 nan 0.000 0.422 189 I N 5.394 125.764 120.570 -0.333 0.000 2.331 189 I HA 0.124 4.294 4.170 0.000 0.000 0.292 189 I C 0.253 176.265 176.117 -0.174 0.000 0.998 189 I CA -0.574 60.463 61.300 -0.438 0.000 1.267 189 I CB 1.283 38.865 38.000 -0.697 0.000 1.386 189 I HN 0.622 nan 8.210 nan 0.000 0.476 190 L N 7.329 128.526 121.223 -0.044 0.000 2.316 190 L HA 0.209 4.549 4.340 0.000 0.000 0.207 190 L C 0.395 177.344 176.870 0.133 0.000 1.070 190 L CA 0.978 55.863 54.840 0.074 0.000 0.820 190 L CB 0.123 42.252 42.059 0.115 0.000 0.992 190 L HN 0.250 nan 8.230 nan 0.000 0.466 191 V N 1.615 121.671 119.914 0.237 0.000 2.350 191 V HA 0.373 4.493 4.120 0.000 0.000 0.285 191 V C -2.215 174.122 176.094 0.405 0.000 1.014 191 V CA -1.671 60.792 62.300 0.272 0.000 0.831 191 V CB 1.311 33.289 31.823 0.258 0.000 1.000 191 V HN 0.052 nan 8.190 nan 0.000 0.433 192 P HA 0.171 nan 4.420 nan 0.000 0.272 192 P C -0.056 177.432 177.300 0.313 0.000 1.230 192 P CA -0.440 62.829 63.100 0.282 0.000 0.788 192 P CB 0.559 32.345 31.700 0.144 0.000 0.949 193 E N 0.673 121.079 120.200 0.344 0.000 2.558 193 E HA 0.173 4.523 4.350 0.000 0.000 0.255 193 E C 1.046 177.704 176.600 0.096 0.000 0.968 193 E CA 1.206 57.722 56.400 0.194 0.000 0.939 193 E CB -0.424 29.399 29.700 0.205 0.000 0.921 193 E HN 0.817 nan 8.360 nan 0.000 0.477 194 G N 3.047 111.870 108.800 0.037 0.000 2.179 194 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 194 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 194 G C 0.316 175.229 174.900 0.021 0.000 0.990 194 G CA 0.005 45.120 45.100 0.024 0.000 0.646 194 G HN 0.518 nan 8.290 nan 0.000 0.517 195 T N 2.864 117.437 114.554 0.030 0.000 2.769 195 T HA 0.471 4.821 4.350 0.000 0.000 0.293 195 T C 0.841 175.541 174.700 -0.000 0.000 0.931 195 T CA 0.000 62.116 62.100 0.026 0.000 1.139 195 T CB 0.809 69.707 68.868 0.049 0.000 0.881 195 T HN 0.457 nan 8.240 nan 0.000 0.532 196 R N 2.356 122.855 120.500 -0.002 0.000 2.560 196 R HA 0.221 4.561 4.340 0.000 0.000 0.270 196 R C 0.100 176.392 176.300 -0.013 0.000 1.074 196 R CA -0.768 55.325 56.100 -0.013 0.000 1.140 196 R CB 0.326 30.621 30.300 -0.009 0.000 1.073 196 R HN 0.587 nan 8.270 nan 0.000 0.527 197 D N -0.489 119.898 120.400 -0.023 0.000 2.911 197 D HA -0.133 4.507 4.640 0.000 0.000 0.227 197 D C -0.487 175.802 176.300 -0.019 0.000 1.164 197 D CA 0.706 54.693 54.000 -0.022 0.000 0.782 197 D CB -1.469 39.322 40.800 -0.014 0.000 1.094 197 D HN 0.167 nan 8.370 nan 0.000 0.425 198 V N 0.743 120.643 119.914 -0.023 0.000 2.493 198 V HA 0.069 4.189 4.120 0.000 0.000 0.292 198 V C -1.478 174.599 176.094 -0.028 0.000 1.016 198 V CA -0.509 61.780 62.300 -0.017 0.000 1.097 198 V CB 0.254 32.065 31.823 -0.020 0.000 0.947 198 V HN 0.001 nan 8.190 nan 0.000 0.479 199 P HA 0.138 nan 4.420 nan 0.000 0.271 199 P C -0.014 177.266 177.300 -0.033 0.000 1.233 199 P CA -0.462 62.624 63.100 -0.023 0.000 0.789 199 P CB 0.438 32.132 31.700 -0.010 0.000 0.951 200 L N 1.123 122.323 121.223 -0.039 0.000 2.559 200 L HA 0.078 4.418 4.340 0.000 0.000 0.282 200 L C 1.815 178.671 176.870 -0.023 0.000 1.232 200 L CA 1.198 56.012 54.840 -0.044 0.000 0.885 200 L CB -1.073 40.962 42.059 -0.039 0.000 1.131 200 L HN 0.854 nan 8.230 nan 0.000 0.498 201 G N 1.814 110.601 108.800 -0.021 0.000 2.268 201 G HA2 -0.263 3.697 3.960 0.000 0.000 0.240 201 G HA3 -0.263 3.697 3.960 0.000 0.000 0.240 201 G C 0.441 175.353 174.900 0.020 0.000 1.010 201 G CA 0.124 45.226 45.100 0.003 0.000 0.618 201 G HN 0.563 nan 8.290 nan 0.000 0.516 202 T N 4.219 118.783 114.554 0.018 0.000 2.902 202 T HA 0.435 4.785 4.350 0.000 0.000 0.301 202 T C -2.137 172.602 174.700 0.065 0.000 1.012 202 T CA 0.002 62.126 62.100 0.040 0.000 1.151 202 T CB 1.281 70.170 68.868 0.035 0.000 0.946 202 T HN 0.177 nan 8.240 nan 0.000 0.542 203 P HA 0.159 nan 4.420 nan 0.000 0.267 203 P C 0.265 177.650 177.300 0.142 0.000 1.209 203 P CA 0.063 63.232 63.100 0.114 0.000 0.763 203 P CB 0.453 32.229 31.700 0.127 0.000 0.816 204 L N 2.489 123.824 121.223 0.187 0.000 2.470 204 L HA 0.205 4.545 4.340 0.000 0.000 0.219 204 L C 0.775 177.834 176.870 0.315 0.000 1.071 204 L CA 0.470 55.489 54.840 0.298 0.000 0.850 204 L CB 0.131 42.413 42.059 0.371 0.000 1.040 204 L HN 0.543 nan 8.230 nan 0.000 0.475 205 C N -2.334 117.066 119.300 0.166 0.000 3.253 205 C HA 0.518 4.978 4.460 0.000 0.000 0.342 205 C C -0.919 174.020 174.990 -0.085 0.000 1.306 205 C CA -1.521 57.487 59.018 -0.016 0.000 1.207 205 C CB 0.634 28.318 27.740 -0.092 0.000 1.479 205 C HN 0.040 nan 8.230 nan 0.000 0.469 206 I N 1.601 122.024 120.570 -0.245 0.000 2.433 206 I HA 0.616 4.786 4.170 0.000 0.000 0.292 206 I C -0.384 175.512 176.117 -0.367 0.000 1.001 206 I CA -0.542 60.542 61.300 -0.360 0.000 1.119 206 I CB 1.455 39.026 38.000 -0.715 0.000 1.289 206 I HN 0.569 nan 8.210 nan 0.000 0.438 207 I N 6.315 126.730 120.570 -0.258 0.000 2.530 207 I HA 0.543 4.713 4.170 0.000 0.000 0.297 207 I C -0.583 175.437 176.117 -0.162 0.000 1.011 207 I CA -0.828 60.364 61.300 -0.179 0.000 1.107 207 I CB 2.123 40.069 38.000 -0.090 0.000 1.285 207 I HN 0.196 nan 8.210 nan 0.000 0.436 208 V N 4.613 124.475 119.914 -0.087 0.000 3.046 208 V HA 0.270 4.390 4.120 0.000 0.000 0.316 208 V C 0.821 176.976 176.094 0.102 0.000 1.104 208 V CA -0.540 61.761 62.300 0.002 0.000 1.006 208 V CB 2.042 33.873 31.823 0.013 0.000 1.058 208 V HN 0.822 nan 8.190 nan 0.000 0.440 209 E N 1.031 121.297 120.200 0.110 0.000 2.016 209 E HA -0.023 4.327 4.350 0.000 0.000 0.190 209 E C 0.303 177.030 176.600 0.212 0.000 0.985 209 E CA 0.994 57.473 56.400 0.132 0.000 0.802 209 E CB 0.286 30.039 29.700 0.088 0.000 0.762 209 E HN 0.544 nan 8.360 nan 0.000 0.448 210 K N 0.007 120.467 120.400 0.099 0.000 2.208 210 K HA 0.094 4.414 4.320 0.000 0.000 0.247 210 K C 0.807 177.217 176.600 -0.317 0.000 0.953 210 K CA -0.198 56.062 56.287 -0.045 0.000 0.837 210 K CB 1.521 34.004 32.500 -0.029 0.000 1.131 210 K HN 0.091 nan 8.250 nan 0.000 0.431 211 E N 1.312 121.039 120.200 -0.788 0.000 2.204 211 E HA -0.165 4.185 4.350 0.000 0.000 0.194 211 E C 1.426 177.837 176.600 -0.315 0.000 0.989 211 E CA 1.045 56.958 56.400 -0.812 0.000 0.824 211 E CB -0.125 28.949 29.700 -1.043 0.000 0.756 211 E HN 0.615 nan 8.360 nan 0.000 0.477 212 A N 2.040 124.735 122.820 -0.209 0.000 2.032 212 A HA -0.234 4.086 4.320 0.000 0.000 0.221 212 A C 1.681 179.238 177.584 -0.045 0.000 1.165 212 A CA 1.900 53.878 52.037 -0.098 0.000 0.645 212 A CB -0.400 18.561 19.000 -0.065 0.000 0.807 212 A HN 0.259 nan 8.150 nan 0.000 0.453 213 D N -0.565 119.823 120.400 -0.021 0.000 2.348 213 D HA 0.059 4.699 4.640 0.000 0.000 0.211 213 D C 1.758 178.149 176.300 0.151 0.000 0.998 213 D CA 0.368 54.415 54.000 0.078 0.000 0.873 213 D CB -0.138 40.752 40.800 0.149 0.000 0.925 213 D HN 0.555 nan 8.370 nan 0.000 0.524 214 I N 1.729 122.343 120.570 0.073 0.000 2.151 214 I HA -0.323 3.847 4.170 0.000 0.000 0.243 214 I C 2.536 178.733 176.117 0.134 0.000 1.080 214 I CA 1.273 62.637 61.300 0.107 0.000 1.339 214 I CB -0.480 37.522 38.000 0.005 0.000 1.039 214 I HN -0.015 nan 8.210 nan 0.000 0.409 215 S N 1.607 117.340 115.700 0.056 0.000 2.387 215 S HA -0.245 4.225 4.470 0.000 0.000 0.230 215 S C 2.288 176.903 174.600 0.024 0.000 1.035 215 S CA 1.032 59.252 58.200 0.033 0.000 1.014 215 S CB -0.913 62.290 63.200 0.005 0.000 0.836 215 S HN 0.490 nan 8.310 nan 0.000 0.466 216 A N 1.462 124.283 122.820 0.002 0.000 1.940 216 A HA -0.115 4.205 4.320 0.000 0.000 0.221 216 A C 1.781 179.283 177.584 -0.136 0.000 1.190 216 A CA 1.829 53.806 52.037 -0.099 0.000 0.647 216 A CB -1.160 17.724 19.000 -0.194 0.000 0.821 216 A HN 0.588 nan 8.150 nan 0.000 0.457 217 F N -0.427 119.511 119.950 -0.020 0.000 2.811 217 F HA 0.296 4.823 4.527 0.000 0.000 0.301 217 F C 1.942 177.688 175.800 -0.090 0.000 1.151 217 F CA 0.313 58.226 58.000 -0.145 0.000 1.412 217 F CB -0.044 38.747 39.000 -0.348 0.000 1.113 217 F HN 0.202 nan 8.300 nan 0.000 0.579 218 A N -0.325 122.546 122.820 0.086 0.000 2.305 218 A HA 0.074 4.394 4.320 0.000 0.000 0.236 218 A C 0.624 178.257 177.584 0.082 0.000 1.392 218 A CA 0.645 52.719 52.037 0.062 0.000 1.205 218 A CB -0.878 18.144 19.000 0.037 0.000 0.881 218 A HN 0.215 nan 8.150 nan 0.000 0.558 219 D N -2.565 117.915 120.400 0.134 0.000 2.516 219 D HA 0.191 4.831 4.640 0.000 0.000 0.241 219 D C -0.232 176.244 176.300 0.292 0.000 1.246 219 D CA -0.006 54.106 54.000 0.186 0.000 0.808 219 D CB 0.155 41.081 40.800 0.210 0.000 1.147 219 D HN 0.350 nan 8.370 nan 0.000 0.527 227 D N 0.240 120.657 120.400 0.029 0.000 2.342 227 D HA 0.570 5.210 4.640 0.000 0.000 0.221 227 D C 2.174 178.490 176.300 0.026 0.000 1.101 227 D CA 0.863 54.880 54.000 0.028 0.000 0.837 227 D CB -0.331 40.490 40.800 0.036 0.000 0.938 227 D HN 1.187 nan 8.370 nan 0.000 0.508 228 L N -1.058 120.176 121.223 0.017 0.000 2.633 228 L HA 0.483 4.823 4.340 0.000 0.000 0.235 228 L C 2.225 179.098 176.870 0.006 0.000 1.163 228 L CA 1.424 56.268 54.840 0.008 0.000 0.859 228 L CB -2.240 39.808 42.059 -0.018 0.000 0.973 228 L HN 0.755 nan 8.230 nan 0.000 0.451 229 K N 0.000 120.405 120.400 0.009 0.000 2.780 229 K HA 0.000 4.320 4.320 0.000 0.000 0.191 229 K CA 0.000 56.292 56.287 0.008 0.000 0.838 229 K CB 0.000 32.506 32.500 0.010 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543