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 1y8n_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 0.000 174.438 174.600 -0.270 0.000 1.055 128 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 128 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 129 Y N 3.270 123.487 120.300 -0.138 0.000 2.496 129 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 129 Y C -1.992 173.831 175.900 -0.129 0.000 1.140 129 Y CA -2.074 55.854 58.100 -0.288 0.000 1.166 129 Y CB 0.914 39.104 38.460 -0.451 0.000 1.249 129 Y HN 0.345 nan 8.280 nan 0.000 0.479 130 P HA 0.111 nan 4.420 nan 0.000 0.272 130 P C -2.736 174.764 177.300 0.335 0.000 1.240 130 P CA -1.439 61.770 63.100 0.183 0.000 0.791 130 P CB -0.193 31.617 31.700 0.183 0.000 0.978 131 P HA 0.032 nan 4.420 nan 0.000 0.262 131 P C -0.304 177.217 177.300 0.368 0.000 1.182 131 P CA 1.045 64.324 63.100 0.298 0.000 0.761 131 P CB -0.079 31.725 31.700 0.172 0.000 0.795 132 H N 1.971 121.122 119.070 0.134 0.000 3.064 132 H HA 0.497 5.053 4.556 0.000 0.000 0.352 132 H C -1.759 173.581 175.328 0.020 0.000 1.260 132 H CA -0.975 55.104 56.048 0.052 0.000 1.160 132 H CB 0.870 30.652 29.762 0.033 0.000 1.879 132 H HN 0.216 nan 8.280 nan 0.000 0.544 133 M N 1.858 121.379 119.600 -0.131 0.000 2.436 133 M HA 0.278 4.758 4.480 0.000 0.000 0.331 133 M C -0.697 175.520 176.300 -0.138 0.000 1.135 133 M CA -0.442 54.767 55.300 -0.152 0.000 0.987 133 M CB 1.938 34.499 32.600 -0.064 0.000 1.687 133 M HN 0.852 nan 8.290 nan 0.000 0.445 134 Q N 2.722 122.451 119.800 -0.118 0.000 2.314 134 Q HA 0.435 4.775 4.340 0.000 0.000 0.259 134 Q C -1.287 174.714 176.000 0.001 0.000 0.951 134 Q CA -0.511 55.261 55.803 -0.051 0.000 0.909 134 Q CB 1.457 30.174 28.738 -0.036 0.000 1.236 134 Q HN 0.542 nan 8.270 nan 0.000 0.444 135 V N 6.343 126.278 119.914 0.036 0.000 2.405 135 V HA 0.161 4.281 4.120 0.000 0.000 0.264 135 V C 0.130 176.300 176.094 0.127 0.000 1.048 135 V CA -0.072 62.292 62.300 0.107 0.000 0.966 135 V CB 0.160 32.082 31.823 0.165 0.000 1.015 135 V HN 0.680 nan 8.190 nan 0.000 0.477 136 L N 5.177 126.463 121.223 0.104 0.000 2.343 136 L HA 0.470 4.810 4.340 0.000 0.000 0.275 136 L C -0.056 176.825 176.870 0.019 0.000 1.056 136 L CA -0.901 53.974 54.840 0.058 0.000 0.804 136 L CB 1.400 43.477 42.059 0.030 0.000 1.203 136 L HN 0.451 nan 8.230 nan 0.000 0.440 137 L N 5.339 126.526 121.223 -0.060 0.000 2.485 137 L HA 0.316 4.656 4.340 0.000 0.000 0.279 137 L C -2.274 174.483 176.870 -0.189 0.000 1.124 137 L CA -0.969 53.744 54.840 -0.211 0.000 0.888 137 L CB 0.027 41.973 42.059 -0.188 0.000 1.217 137 L HN 0.289 nan 8.230 nan 0.000 0.464 138 P HA 0.270 nan 4.420 nan 0.000 0.276 138 P C -1.233 175.975 177.300 -0.154 0.000 1.261 138 P CA -0.616 62.403 63.100 -0.135 0.000 0.800 138 P CB 0.648 32.298 31.700 -0.082 0.000 1.066 139 A N 1.697 124.461 122.820 -0.093 0.000 2.438 139 A HA 0.126 4.446 4.320 0.000 0.000 0.280 139 A C 0.616 178.152 177.584 -0.080 0.000 1.160 139 A CA 0.155 52.142 52.037 -0.084 0.000 0.821 139 A CB -0.977 17.991 19.000 -0.053 0.000 1.101 139 A HN 0.453 nan 8.150 nan 0.000 0.515 140 L N 2.212 123.375 121.223 -0.100 0.000 2.592 140 L HA 0.175 4.515 4.340 0.000 0.000 0.227 140 L C 1.194 178.038 176.870 -0.043 0.000 1.127 140 L CA 1.224 56.018 54.840 -0.076 0.000 0.884 140 L CB -0.886 41.106 42.059 -0.113 0.000 1.065 140 L HN 0.822 nan 8.230 nan 0.000 0.457 141 S N -1.545 114.128 115.700 -0.045 0.000 2.537 141 S HA 0.490 4.960 4.470 0.000 0.000 0.270 141 S C -2.227 172.355 174.600 -0.030 0.000 1.142 141 S CA -0.844 57.337 58.200 -0.032 0.000 0.870 141 S CB 1.769 64.949 63.200 -0.033 0.000 1.112 141 S HN -0.117 nan 8.310 nan 0.000 0.466 142 P HA -0.060 nan 4.420 nan 0.000 0.220 142 P C 1.055 178.342 177.300 -0.022 0.000 1.144 142 P CA 1.674 64.762 63.100 -0.020 0.000 0.800 142 P CB -0.424 31.267 31.700 -0.015 0.000 0.772 143 T N -5.651 108.889 114.554 -0.024 0.000 3.054 143 T HA 0.254 4.604 4.350 0.000 0.000 0.255 143 T C 0.743 175.425 174.700 -0.030 0.000 1.035 143 T CA -0.388 61.698 62.100 -0.024 0.000 0.941 143 T CB -0.440 68.416 68.868 -0.021 0.000 1.026 143 T HN -0.022 nan 8.240 nan 0.000 0.533 144 M N 3.730 123.308 119.600 -0.037 0.000 2.217 144 M HA 0.211 4.691 4.480 0.000 0.000 0.352 144 M C 1.070 177.342 176.300 -0.047 0.000 1.376 144 M CA 0.422 55.694 55.300 -0.047 0.000 1.107 144 M CB 0.933 33.496 32.600 -0.062 0.000 1.723 144 M HN 0.335 nan 8.290 nan 0.000 0.461 145 T N 2.103 116.631 114.554 -0.044 0.000 2.985 145 T HA 0.355 4.705 4.350 0.000 0.000 0.254 145 T C 0.173 174.846 174.700 -0.046 0.000 1.021 145 T CA -0.170 61.906 62.100 -0.040 0.000 0.957 145 T CB 0.100 68.950 68.868 -0.029 0.000 1.047 145 T HN 0.781 nan 8.240 nan 0.000 0.511 146 M N -1.181 118.387 119.600 -0.054 0.000 2.895 146 M HA 0.757 5.237 4.480 0.000 0.000 0.271 146 M C -1.210 175.047 176.300 -0.071 0.000 1.174 146 M CA -1.051 54.213 55.300 -0.059 0.000 0.816 146 M CB 1.395 33.969 32.600 -0.042 0.000 1.647 146 M HN 0.055 nan 8.290 nan 0.000 0.506 147 G N 0.126 108.878 108.800 -0.080 0.000 2.677 147 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 147 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 147 G C -1.810 173.041 174.900 -0.082 0.000 1.435 147 G CA -0.625 44.422 45.100 -0.089 0.000 0.826 147 G HN 0.746 nan 8.290 nan 0.000 0.491 148 T N 0.633 115.140 114.554 -0.078 0.000 2.806 148 T HA 0.381 4.731 4.350 0.000 0.000 0.290 148 T C 0.308 174.945 174.700 -0.104 0.000 0.966 148 T CA -0.198 61.860 62.100 -0.070 0.000 1.060 148 T CB 1.591 70.427 68.868 -0.053 0.000 0.927 148 T HN 0.344 nan 8.240 nan 0.000 0.485 149 V N 4.775 124.625 119.914 -0.107 0.000 2.326 149 V HA 0.081 4.201 4.120 0.000 0.000 0.249 149 V C 1.594 177.589 176.094 -0.164 0.000 1.114 149 V CA 0.165 62.352 62.300 -0.188 0.000 1.028 149 V CB 0.390 32.107 31.823 -0.178 0.000 1.170 149 V HN 0.923 nan 8.190 nan 0.000 0.494 150 Q N 4.644 124.348 119.800 -0.161 0.000 2.331 150 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 150 Q C 0.864 176.804 176.000 -0.099 0.000 0.944 150 Q CA 0.774 56.517 55.803 -0.100 0.000 0.892 150 Q CB 0.474 29.166 28.738 -0.077 0.000 0.983 150 Q HN 0.658 nan 8.270 nan 0.000 0.482 151 R N -0.675 119.714 120.500 -0.185 0.000 2.808 151 R HA 0.131 4.471 4.340 0.000 0.000 0.254 151 R C -2.167 173.992 176.300 -0.234 0.000 1.145 151 R CA -0.469 55.557 56.100 -0.123 0.000 1.066 151 R CB 0.686 30.956 30.300 -0.051 0.000 1.268 151 R HN 0.087 nan 8.270 nan 0.000 0.447 152 W N 3.193 124.502 121.300 0.014 0.000 2.261 152 W HA 0.248 4.909 4.660 0.000 0.000 0.323 152 W C 1.063 177.584 176.519 0.003 0.000 1.243 152 W CA -0.112 57.240 57.345 0.012 0.000 1.210 152 W CB 0.903 30.366 29.460 0.005 0.000 1.149 152 W HN 0.420 nan 8.180 nan 0.000 0.562 153 E N 2.233 122.565 120.200 0.220 0.000 2.603 153 E HA 0.122 4.472 4.350 0.000 0.000 0.211 153 E C -0.065 176.605 176.600 0.118 0.000 0.995 153 E CA 0.160 56.630 56.400 0.116 0.000 0.990 153 E CB 0.544 30.269 29.700 0.042 0.000 1.036 153 E HN 0.260 nan 8.360 nan 0.000 0.475 154 K N 0.898 121.411 120.400 0.189 0.000 2.469 154 K HA 0.410 4.730 4.320 0.000 0.000 0.254 154 K C -0.204 176.442 176.600 0.077 0.000 0.939 154 K CA -0.769 55.585 56.287 0.111 0.000 0.812 154 K CB 2.375 34.932 32.500 0.094 0.000 1.301 154 K HN -0.229 nan 8.250 nan 0.000 0.433 155 K N 1.291 121.705 120.400 0.024 0.000 2.159 155 K HA 0.308 4.628 4.320 0.000 0.000 0.266 155 K C -0.157 176.421 176.600 -0.038 0.000 0.975 155 K CA -0.924 55.355 56.287 -0.013 0.000 0.865 155 K CB 1.651 34.152 32.500 0.003 0.000 1.087 155 K HN 0.319 nan 8.250 nan 0.000 0.446 156 V N 1.968 121.834 119.914 -0.081 0.000 2.780 156 V HA -0.057 4.063 4.120 0.000 0.000 0.301 156 V C 1.619 177.707 176.094 -0.011 0.000 1.168 156 V CA 1.905 64.165 62.300 -0.067 0.000 1.305 156 V CB -0.434 31.342 31.823 -0.079 0.000 0.858 156 V HN 1.134 nan 8.190 nan 0.000 0.502 157 G N 3.184 111.998 108.800 0.024 0.000 2.258 157 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 157 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 157 G C 0.106 175.091 174.900 0.141 0.000 1.006 157 G CA 0.136 45.278 45.100 0.071 0.000 0.620 157 G HN 0.670 nan 8.290 nan 0.000 0.511 158 E N 1.228 121.478 120.200 0.084 0.000 2.354 158 E HA 0.350 4.700 4.350 0.000 0.000 0.269 158 E C 0.460 177.063 176.600 0.006 0.000 1.036 158 E CA -0.392 56.043 56.400 0.058 0.000 0.876 158 E CB 1.018 30.725 29.700 0.013 0.000 1.009 158 E HN 0.363 nan 8.360 nan 0.000 0.416 159 K N 2.847 123.185 120.400 -0.103 0.000 2.414 159 K HA 0.114 4.434 4.320 0.000 0.000 0.272 159 K C -0.784 175.637 176.600 -0.297 0.000 0.993 159 K CA 0.051 56.062 56.287 -0.460 0.000 0.964 159 K CB 0.407 32.651 32.500 -0.427 0.000 0.925 159 K HN 0.393 nan 8.250 nan 0.000 0.487 160 L N 2.973 123.983 121.223 -0.355 0.000 2.377 160 L HA 0.250 4.590 4.340 0.000 0.000 0.270 160 L C -0.545 176.211 176.870 -0.191 0.000 0.991 160 L CA -0.590 54.126 54.840 -0.206 0.000 0.851 160 L CB 1.910 43.876 42.059 -0.155 0.000 1.218 160 L HN 0.569 nan 8.230 nan 0.000 0.420 161 S N 1.494 117.106 115.700 -0.146 0.000 2.578 161 S HA 0.185 4.655 4.470 0.000 0.000 0.283 161 S C -0.179 174.362 174.600 -0.097 0.000 1.195 161 S CA -0.497 57.634 58.200 -0.114 0.000 1.050 161 S CB 1.552 64.696 63.200 -0.094 0.000 1.012 161 S HN 0.611 nan 8.310 nan 0.000 0.511 162 E N 1.136 121.287 120.200 -0.082 0.000 2.480 162 E HA 0.272 4.622 4.350 0.000 0.000 0.258 162 E C 1.119 177.675 176.600 -0.073 0.000 0.984 162 E CA 0.879 57.233 56.400 -0.075 0.000 0.930 162 E CB -0.143 29.523 29.700 -0.056 0.000 0.936 162 E HN 0.885 nan 8.360 nan 0.000 0.466 163 G N 3.836 112.584 108.800 -0.087 0.000 2.199 163 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 163 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 163 G C -0.120 174.729 174.900 -0.085 0.000 0.982 163 G CA 0.122 45.174 45.100 -0.080 0.000 0.632 163 G HN 0.666 nan 8.290 nan 0.000 0.529 164 D N 0.051 120.395 120.400 -0.093 0.000 2.378 164 D HA 0.379 5.019 4.640 0.000 0.000 0.238 164 D C 0.807 177.046 176.300 -0.101 0.000 1.180 164 D CA -0.278 53.672 54.000 -0.084 0.000 0.895 164 D CB 0.917 41.667 40.800 -0.083 0.000 1.192 164 D HN 0.325 nan 8.370 nan 0.000 0.438 165 L N 2.087 123.265 121.223 -0.075 0.000 2.367 165 L HA 0.102 4.442 4.340 0.000 0.000 0.275 165 L C 0.363 177.187 176.870 -0.077 0.000 1.129 165 L CA 0.063 54.856 54.840 -0.078 0.000 0.839 165 L CB 0.816 42.849 42.059 -0.044 0.000 1.133 165 L HN 0.373 nan 8.230 nan 0.000 0.453 166 L N 4.863 126.013 121.223 -0.123 0.000 2.433 166 L HA 0.723 5.063 4.340 0.000 0.000 0.200 166 L C 0.348 177.201 176.870 -0.028 0.000 1.059 166 L CA 1.093 55.891 54.840 -0.071 0.000 0.835 166 L CB 0.079 42.010 42.059 -0.213 0.000 1.076 166 L HN 0.782 nan 8.230 nan 0.000 0.481 167 A N -1.107 121.654 122.820 -0.099 0.000 2.601 167 A HA 0.649 4.969 4.320 0.000 0.000 0.291 167 A C -1.523 175.995 177.584 -0.110 0.000 1.075 167 A CA -0.722 51.182 52.037 -0.222 0.000 0.671 167 A CB 0.761 19.383 19.000 -0.630 0.000 1.277 167 A HN -0.004 nan 8.150 nan 0.000 0.417 168 E N 1.287 121.392 120.200 -0.157 0.000 2.174 168 E HA 0.471 4.821 4.350 0.000 0.000 0.282 168 E C -0.819 175.698 176.600 -0.138 0.000 0.992 168 E CA -0.371 55.968 56.400 -0.101 0.000 0.803 168 E CB 1.362 31.012 29.700 -0.083 0.000 1.090 168 E HN 0.433 nan 8.360 nan 0.000 0.396 169 I N 1.760 122.266 120.570 -0.106 0.000 2.378 169 I HA 0.255 4.425 4.170 0.000 0.000 0.291 169 I C 0.413 176.469 176.117 -0.101 0.000 0.992 169 I CA -0.593 60.624 61.300 -0.138 0.000 1.154 169 I CB 1.434 39.323 38.000 -0.185 0.000 1.315 169 I HN 0.449 nan 8.210 nan 0.000 0.448 170 E N 4.569 124.712 120.200 -0.094 0.000 2.166 170 E HA 0.498 4.848 4.350 0.000 0.000 0.275 170 E C -0.548 176.012 176.600 -0.066 0.000 0.941 170 E CA -0.278 56.080 56.400 -0.069 0.000 0.784 170 E CB 1.841 31.507 29.700 -0.056 0.000 1.115 170 E HN 0.779 nan 8.360 nan 0.000 0.399 171 T N 0.295 114.816 114.554 -0.056 0.000 2.804 171 T HA 0.176 4.526 4.350 0.000 0.000 0.272 171 T C 0.787 175.464 174.700 -0.038 0.000 0.986 171 T CA -0.500 61.570 62.100 -0.050 0.000 0.999 171 T CB 0.991 69.828 68.868 -0.052 0.000 1.307 171 T HN 0.330 nan 8.240 nan 0.000 0.586 172 D N -0.556 119.824 120.400 -0.034 0.000 2.264 172 D HA 0.021 4.661 4.640 0.000 0.000 0.208 172 D C 1.470 177.756 176.300 -0.024 0.000 0.966 172 D CA 0.928 54.912 54.000 -0.027 0.000 0.864 172 D CB 0.113 40.897 40.800 -0.026 0.000 0.933 172 D HN 0.338 nan 8.370 nan 0.000 0.499 173 K N -0.734 119.649 120.400 -0.027 0.000 2.399 173 K HA 0.483 4.803 4.320 0.000 0.000 0.196 173 K C 0.220 176.806 176.600 -0.024 0.000 1.117 173 K CA 0.289 56.562 56.287 -0.024 0.000 0.965 173 K CB 1.355 33.840 32.500 -0.025 0.000 0.983 173 K HN 0.074 nan 8.250 nan 0.000 0.531 174 A N 0.043 122.846 122.820 -0.028 0.000 2.544 174 A HA 0.558 4.878 4.320 0.000 0.000 0.291 174 A C -1.353 176.212 177.584 -0.032 0.000 1.055 174 A CA -0.584 51.437 52.037 -0.026 0.000 0.651 174 A CB 0.853 19.838 19.000 -0.024 0.000 1.296 174 A HN -0.058 nan 8.150 nan 0.000 0.431 175 T N 1.362 115.898 114.554 -0.029 0.000 2.770 175 T HA 0.639 4.989 4.350 0.000 0.000 0.283 175 T C -0.519 174.164 174.700 -0.028 0.000 0.988 175 T CA 0.071 62.151 62.100 -0.033 0.000 0.957 175 T CB 0.270 69.121 68.868 -0.029 0.000 0.930 175 T HN 0.439 nan 8.240 nan 0.000 0.443 176 I N 2.138 122.690 120.570 -0.031 0.000 2.436 176 I HA 0.458 4.628 4.170 0.000 0.000 0.289 176 I C 0.821 176.942 176.117 0.007 0.000 1.010 176 I CA -1.057 60.235 61.300 -0.013 0.000 1.098 176 I CB 1.890 39.877 38.000 -0.022 0.000 1.266 176 I HN 0.713 nan 8.210 nan 0.000 0.434 177 G N 5.775 114.587 108.800 0.020 0.000 2.365 177 G HA2 0.258 4.218 3.960 0.000 0.000 0.293 177 G HA3 0.258 4.218 3.960 0.000 0.000 0.293 177 G C -0.787 174.171 174.900 0.098 0.000 1.128 177 G CA -0.145 44.973 45.100 0.030 0.000 0.971 177 G HN 0.379 nan 8.290 nan 0.000 0.422 178 F N 2.554 122.452 119.950 -0.088 0.000 2.424 178 F HA 0.386 4.913 4.527 0.000 0.000 0.356 178 F C 0.428 176.191 175.800 -0.061 0.000 1.110 178 F CA -1.438 56.513 58.000 -0.082 0.000 1.161 178 F CB 0.878 39.807 39.000 -0.118 0.000 1.115 178 F HN 0.466 nan 8.300 nan 0.000 0.507 179 E N 4.151 124.144 120.200 -0.344 0.000 2.231 179 E HA 0.327 4.677 4.350 0.000 0.000 0.277 179 E C -0.767 175.489 176.600 -0.574 0.000 0.999 179 E CA -1.059 55.117 56.400 -0.374 0.000 0.827 179 E CB 1.769 31.372 29.700 -0.162 0.000 1.101 179 E HN 0.400 nan 8.360 nan 0.000 0.393 180 V N 4.043 123.723 119.914 -0.390 0.000 2.506 180 V HA -0.163 3.957 4.120 0.000 0.000 0.296 180 V C 0.892 176.861 176.094 -0.207 0.000 1.004 180 V CA 0.893 63.019 62.300 -0.290 0.000 1.150 180 V CB 0.146 31.864 31.823 -0.176 0.000 0.911 180 V HN 0.769 nan 8.190 nan 0.000 0.476 181 Q N 2.664 122.358 119.800 -0.178 0.000 2.389 181 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 181 Q C 0.484 176.447 176.000 -0.063 0.000 0.944 181 Q CA 0.699 56.449 55.803 -0.088 0.000 0.908 181 Q CB 0.296 29.010 28.738 -0.040 0.000 1.002 181 Q HN 0.920 nan 8.270 nan 0.000 0.493 182 E N 0.692 120.850 120.200 -0.068 0.000 2.331 182 E HA 0.177 4.527 4.350 0.000 0.000 0.275 182 E C -1.133 175.430 176.600 -0.062 0.000 0.895 182 E CA -0.772 55.598 56.400 -0.051 0.000 0.753 182 E CB 0.952 30.633 29.700 -0.031 0.000 1.216 182 E HN 0.221 nan 8.360 nan 0.000 0.434 183 E N 1.365 121.531 120.200 -0.057 0.000 2.373 183 E HA 0.606 4.956 4.350 0.000 0.000 0.263 183 E C 0.103 176.662 176.600 -0.069 0.000 1.073 183 E CA -0.278 56.075 56.400 -0.079 0.000 0.894 183 E CB 1.009 30.662 29.700 -0.078 0.000 1.008 183 E HN 0.756 nan 8.360 nan 0.000 0.420 184 G N 1.325 110.048 108.800 -0.128 0.000 2.552 184 G HA2 0.218 4.178 3.960 0.000 0.000 0.137 184 G HA3 0.218 4.178 3.960 0.000 0.000 0.137 184 G C -1.837 172.900 174.900 -0.270 0.000 1.135 184 G CA -0.743 44.316 45.100 -0.068 0.000 1.047 184 G HN 0.478 nan 8.290 nan 0.000 0.501 185 Y N -0.521 119.757 120.300 -0.038 0.000 2.479 185 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 185 Y C -0.046 175.812 175.900 -0.070 0.000 1.055 185 Y CA -0.680 57.395 58.100 -0.041 0.000 1.023 185 Y CB 2.285 40.729 38.460 -0.026 0.000 1.287 185 Y HN 0.500 nan 8.280 nan 0.000 0.447 186 L N 3.135 124.389 121.223 0.052 0.000 2.418 186 L HA 0.280 4.620 4.340 0.000 0.000 0.274 186 L C 0.693 177.532 176.870 -0.052 0.000 1.135 186 L CA 0.255 55.075 54.840 -0.034 0.000 0.870 186 L CB 1.091 43.114 42.059 -0.062 0.000 1.154 186 L HN 1.043 nan 8.230 nan 0.000 0.462 187 A N 5.582 128.318 122.820 -0.140 0.000 1.924 187 A HA 0.091 4.411 4.320 0.000 0.000 0.211 187 A C 0.679 178.162 177.584 -0.170 0.000 1.198 187 A CA 0.559 52.484 52.037 -0.187 0.000 0.657 187 A CB 0.275 18.986 19.000 -0.482 0.000 0.852 187 A HN 0.701 nan 8.150 nan 0.000 0.454 188 K N -0.960 119.299 120.400 -0.235 0.000 2.598 188 K HA 0.517 4.838 4.320 0.000 0.000 0.271 188 K C -2.094 174.308 176.600 -0.329 0.000 0.947 188 K CA -0.586 55.561 56.287 -0.235 0.000 0.854 188 K CB 1.017 33.399 32.500 -0.197 0.000 1.401 188 K HN 0.106 nan 8.250 nan 0.000 0.415 189 I N 5.626 125.964 120.570 -0.386 0.000 2.291 189 I HA 0.120 4.290 4.170 0.000 0.000 0.290 189 I C 0.374 176.296 176.117 -0.325 0.000 1.050 189 I CA -0.616 60.364 61.300 -0.532 0.000 1.245 189 I CB 1.020 38.535 38.000 -0.808 0.000 1.405 189 I HN 0.600 nan 8.210 nan 0.000 0.478 190 L N 7.315 128.394 121.223 -0.239 0.000 2.341 190 L HA 0.111 4.451 4.340 0.000 0.000 0.214 190 L C 0.440 177.287 176.870 -0.039 0.000 1.115 190 L CA 0.869 55.610 54.840 -0.164 0.000 0.820 190 L CB -0.175 41.794 42.059 -0.149 0.000 0.944 190 L HN 0.303 nan 8.230 nan 0.000 0.452 191 V N 0.875 120.830 119.914 0.068 0.000 2.483 191 V HA 0.436 4.556 4.120 0.000 0.000 0.297 191 V C -2.390 173.889 176.094 0.308 0.000 1.027 191 V CA -1.485 60.923 62.300 0.179 0.000 0.855 191 V CB 2.007 33.958 31.823 0.214 0.000 0.995 191 V HN -0.043 nan 8.190 nan 0.000 0.424 192 P HA 0.316 nan 4.420 nan 0.000 0.284 192 P C -0.287 177.195 177.300 0.304 0.000 1.258 192 P CA -0.677 62.568 63.100 0.241 0.000 0.824 192 P CB 0.620 32.381 31.700 0.101 0.000 1.038 193 E N 0.783 121.211 120.200 0.379 0.000 2.760 193 E HA 0.020 4.370 4.350 0.000 0.000 0.268 193 E C 1.162 177.827 176.600 0.108 0.000 0.935 193 E CA 1.729 58.259 56.400 0.217 0.000 0.960 193 E CB -0.417 29.407 29.700 0.206 0.000 0.931 193 E HN 0.873 nan 8.360 nan 0.000 0.483 194 G N 2.968 111.797 108.800 0.048 0.000 2.284 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.230 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.230 194 G C 0.468 175.383 174.900 0.024 0.000 1.021 194 G CA 0.169 45.287 45.100 0.030 0.000 0.619 194 G HN 0.539 nan 8.290 nan 0.000 0.510 195 T N 3.535 118.114 114.554 0.042 0.000 2.792 195 T HA 0.398 4.748 4.350 0.000 0.000 0.286 195 T C 0.956 175.659 174.700 0.005 0.000 0.970 195 T CA 0.403 62.522 62.100 0.031 0.000 1.187 195 T CB 0.550 69.448 68.868 0.050 0.000 0.915 195 T HN 0.548 nan 8.240 nan 0.000 0.529 196 R N 2.221 122.721 120.500 0.000 0.000 2.546 196 R HA 0.235 4.575 4.340 0.000 0.000 0.266 196 R C 0.368 176.659 176.300 -0.015 0.000 1.086 196 R CA -0.908 55.184 56.100 -0.013 0.000 1.160 196 R CB 0.308 30.602 30.300 -0.010 0.000 1.138 196 R HN 0.541 nan 8.270 nan 0.000 0.567 197 D N -0.647 119.738 120.400 -0.024 0.000 2.931 197 D HA -0.140 4.500 4.640 0.000 0.000 0.228 197 D C -0.428 175.857 176.300 -0.025 0.000 1.180 197 D CA 0.762 54.747 54.000 -0.025 0.000 0.784 197 D CB -1.438 39.352 40.800 -0.017 0.000 1.093 197 D HN 0.174 nan 8.370 nan 0.000 0.421 198 V N 0.615 120.512 119.914 -0.029 0.000 2.583 198 V HA 0.010 4.130 4.120 0.000 0.000 0.302 198 V C -1.506 174.565 176.094 -0.039 0.000 1.033 198 V CA -0.235 62.048 62.300 -0.027 0.000 1.194 198 V CB -0.006 31.798 31.823 -0.031 0.000 0.879 198 V HN 0.039 nan 8.190 nan 0.000 0.482 199 P HA 0.297 nan 4.420 nan 0.000 0.276 199 P C -0.118 177.157 177.300 -0.042 0.000 1.252 199 P CA -0.684 62.397 63.100 -0.032 0.000 0.802 199 P CB 0.554 32.243 31.700 -0.018 0.000 1.035 200 L N 0.446 121.642 121.223 -0.046 0.000 2.499 200 L HA 0.173 4.513 4.340 0.000 0.000 0.281 200 L C 1.914 178.763 176.870 -0.035 0.000 1.234 200 L CA 0.959 55.767 54.840 -0.054 0.000 0.839 200 L CB -1.065 40.965 42.059 -0.048 0.000 1.104 200 L HN 0.825 nan 8.230 nan 0.000 0.500 201 G N 1.172 109.951 108.800 -0.035 0.000 2.347 201 G HA2 -0.299 3.661 3.960 0.000 0.000 0.247 201 G HA3 -0.299 3.661 3.960 0.000 0.000 0.247 201 G C 0.512 175.410 174.900 -0.004 0.000 1.037 201 G CA 0.297 45.389 45.100 -0.014 0.000 0.622 201 G HN 0.594 nan 8.290 nan 0.000 0.521 202 T N 4.541 119.090 114.554 -0.008 0.000 2.849 202 T HA 0.392 4.742 4.350 0.000 0.000 0.289 202 T C -1.964 172.747 174.700 0.019 0.000 1.010 202 T CA 0.393 62.497 62.100 0.007 0.000 1.161 202 T CB 1.090 69.961 68.868 0.005 0.000 0.989 202 T HN 0.274 nan 8.240 nan 0.000 0.523 203 P HA 0.237 nan 4.420 nan 0.000 0.271 203 P C 0.255 177.588 177.300 0.055 0.000 1.216 203 P CA -0.155 62.967 63.100 0.036 0.000 0.776 203 P CB 0.638 32.352 31.700 0.022 0.000 0.881 204 L N 1.217 122.501 121.223 0.101 0.000 2.730 204 L HA 0.260 4.600 4.340 0.000 0.000 0.236 204 L C 0.550 177.529 176.870 0.181 0.000 1.061 204 L CA 0.323 55.291 54.840 0.213 0.000 0.898 204 L CB 0.360 42.621 42.059 0.336 0.000 1.270 204 L HN 0.552 nan 8.230 nan 0.000 0.500 205 C N -2.081 117.264 119.300 0.075 0.000 3.259 205 C HA 0.577 5.037 4.460 0.000 0.000 0.344 205 C C -0.942 173.992 174.990 -0.095 0.000 1.401 205 C CA -1.440 57.532 59.018 -0.077 0.000 1.219 205 C CB 0.875 28.552 27.740 -0.105 0.000 1.521 205 C HN 0.050 nan 8.230 nan 0.000 0.455 206 I N 1.116 121.576 120.570 -0.183 0.000 2.569 206 I HA 0.664 4.834 4.170 0.000 0.000 0.296 206 I C -0.572 175.418 176.117 -0.213 0.000 1.028 206 I CA -0.660 60.516 61.300 -0.208 0.000 1.082 206 I CB 1.691 39.478 38.000 -0.355 0.000 1.264 206 I HN 0.587 nan 8.210 nan 0.000 0.429 207 I N 5.648 126.125 120.570 -0.156 0.000 2.509 207 I HA 0.523 4.693 4.170 0.000 0.000 0.293 207 I C -0.895 175.174 176.117 -0.080 0.000 1.020 207 I CA -0.822 60.418 61.300 -0.101 0.000 1.088 207 I CB 2.273 40.241 38.000 -0.053 0.000 1.267 207 I HN 0.163 nan 8.210 nan 0.000 0.430 208 V N 5.206 125.106 119.914 -0.024 0.000 2.823 208 V HA 0.206 4.326 4.120 0.000 0.000 0.312 208 V C 0.814 176.989 176.094 0.134 0.000 1.072 208 V CA -0.388 61.937 62.300 0.041 0.000 0.937 208 V CB 2.099 33.931 31.823 0.015 0.000 1.013 208 V HN 0.866 nan 8.190 nan 0.000 0.430 209 E N 2.297 122.576 120.200 0.132 0.000 2.047 209 E HA -0.066 4.284 4.350 0.000 0.000 0.191 209 E C 0.437 177.160 176.600 0.205 0.000 0.987 209 E CA 1.110 57.601 56.400 0.151 0.000 0.799 209 E CB 0.316 30.081 29.700 0.107 0.000 0.752 209 E HN 0.513 nan 8.360 nan 0.000 0.449 210 K N -0.402 120.054 120.400 0.093 0.000 2.318 210 K HA 0.089 4.409 4.320 0.000 0.000 0.249 210 K C 0.510 176.939 176.600 -0.286 0.000 0.942 210 K CA -0.236 56.013 56.287 -0.064 0.000 0.808 210 K CB 1.542 34.026 32.500 -0.027 0.000 1.189 210 K HN 0.048 nan 8.250 nan 0.000 0.428 211 E N 1.730 121.520 120.200 -0.683 0.000 2.268 211 E HA -0.170 4.181 4.350 0.000 0.000 0.195 211 E C 1.359 177.803 176.600 -0.259 0.000 0.995 211 E CA 1.028 57.026 56.400 -0.670 0.000 0.836 211 E CB -0.100 29.061 29.700 -0.897 0.000 0.763 211 E HN 0.606 nan 8.360 nan 0.000 0.491 212 A N 2.633 125.349 122.820 -0.173 0.000 1.927 212 A HA -0.252 4.068 4.320 0.000 0.000 0.220 212 A C 1.762 179.333 177.584 -0.021 0.000 1.185 212 A CA 2.050 54.042 52.037 -0.074 0.000 0.639 212 A CB -0.553 18.418 19.000 -0.048 0.000 0.820 212 A HN 0.272 nan 8.150 nan 0.000 0.451 213 D N -0.559 119.847 120.400 0.009 0.000 2.349 213 D HA 0.069 4.709 4.640 0.000 0.000 0.224 213 D C 1.601 178.030 176.300 0.215 0.000 1.029 213 D CA 0.414 54.483 54.000 0.115 0.000 0.879 213 D CB -0.138 40.767 40.800 0.175 0.000 0.906 213 D HN 0.600 nan 8.370 nan 0.000 0.528 214 I N 1.342 121.977 120.570 0.109 0.000 2.315 214 I HA -0.255 3.915 4.170 0.000 0.000 0.248 214 I C 2.494 178.717 176.117 0.177 0.000 1.117 214 I CA 0.701 62.083 61.300 0.138 0.000 1.404 214 I CB -0.348 37.675 38.000 0.038 0.000 1.071 214 I HN -0.057 nan 8.210 nan 0.000 0.419 215 S N 2.011 117.769 115.700 0.098 0.000 2.359 215 S HA -0.273 4.197 4.470 0.000 0.000 0.223 215 S C 2.290 176.932 174.600 0.071 0.000 1.039 215 S CA 1.174 59.414 58.200 0.067 0.000 1.042 215 S CB -1.003 62.213 63.200 0.026 0.000 0.915 215 S HN 0.482 nan 8.310 nan 0.000 0.439 216 A N 0.200 123.045 122.820 0.042 0.000 2.204 216 A HA 0.001 4.321 4.320 0.000 0.000 0.220 216 A C 1.600 179.063 177.584 -0.203 0.000 1.165 216 A CA 1.301 53.281 52.037 -0.094 0.000 0.671 216 A CB -0.879 18.010 19.000 -0.184 0.000 0.792 216 A HN 0.582 nan 8.150 nan 0.000 0.473 217 F N -1.932 118.051 119.950 0.054 0.000 2.724 217 F HA 0.331 4.858 4.527 0.000 0.000 0.306 217 F C 2.110 177.950 175.800 0.066 0.000 1.100 217 F CA 0.327 58.343 58.000 0.027 0.000 1.255 217 F CB 0.249 39.219 39.000 -0.050 0.000 1.072 217 F HN 0.157 nan 8.300 nan 0.000 0.589 218 A N -0.724 122.207 122.820 0.185 0.000 2.276 218 A HA -0.067 4.253 4.320 0.000 0.000 0.205 218 A C 0.336 177.993 177.584 0.121 0.000 1.234 218 A CA 0.958 53.069 52.037 0.123 0.000 0.797 218 A CB -0.735 18.309 19.000 0.074 0.000 0.769 218 A HN 0.086 nan 8.150 nan 0.000 0.491 219 D N -0.964 119.526 120.400 0.149 0.000 3.088 219 D HA 0.391 5.031 4.640 0.000 0.000 0.310 219 D C -0.845 175.543 176.300 0.148 0.000 1.351 219 D CA 0.218 54.289 54.000 0.117 0.000 0.921 219 D CB -0.150 40.699 40.800 0.080 0.000 1.045 219 D HN 0.506 nan 8.370 nan 0.000 0.504 227 D N 0.259 120.700 120.400 0.069 0.000 2.323 227 D HA 0.539 5.179 4.640 0.000 0.000 0.239 227 D C 1.886 178.222 176.300 0.060 0.000 1.129 227 D CA 0.842 54.877 54.000 0.058 0.000 0.865 227 D CB -0.472 40.363 40.800 0.058 0.000 0.913 227 D HN 1.243 nan 8.370 nan 0.000 0.517 228 L N -1.541 119.719 121.223 0.062 0.000 2.645 228 L HA 0.641 4.981 4.340 0.000 0.000 0.235 228 L C 2.044 178.936 176.870 0.037 0.000 1.150 228 L CA 0.848 55.721 54.840 0.055 0.000 0.911 228 L CB -1.908 40.182 42.059 0.051 0.000 1.077 228 L HN 0.701 nan 8.230 nan 0.000 0.438 229 K N 0.000 120.420 120.400 0.033 0.000 2.780 229 K HA 0.000 4.320 4.320 0.000 0.000 0.191 229 K CA 0.000 56.302 56.287 0.025 0.000 0.838 229 K CB 0.000 32.514 32.500 0.024 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543