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 1qty_1_U DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQ 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 132 G C 0.000 174.737 174.900 -0.272 0.000 0.946 132 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 133 R N 0.825 121.074 120.500 -0.418 0.000 2.538 133 R HA 0.199 4.539 4.340 -0.000 0.000 0.282 133 R C -1.238 174.757 176.300 -0.507 0.000 1.009 133 R CA -0.345 55.275 56.100 -0.801 0.000 1.063 133 R CB 0.745 30.817 30.300 -0.380 0.000 0.945 133 R HN 0.257 nan 8.270 nan 0.000 0.414 134 P HA 0.047 nan 4.420 nan 0.000 0.245 134 P C -0.535 176.560 177.300 -0.341 0.000 1.203 134 P CA 0.386 63.246 63.100 -0.400 0.000 0.792 134 P CB 0.289 31.724 31.700 -0.442 0.000 0.997 135 F N -0.101 119.806 119.950 -0.071 0.000 2.404 135 F HA 0.099 4.626 4.527 -0.000 0.000 0.345 135 F C 1.971 177.787 175.800 0.027 0.000 1.110 135 F CA -0.656 57.367 58.000 0.039 0.000 1.130 135 F CB 0.751 39.813 39.000 0.104 0.000 1.129 135 F HN -0.366 nan 8.300 nan 0.000 0.500 136 V N 1.080 121.142 119.914 0.246 0.000 2.220 136 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 136 V C 0.624 176.796 176.094 0.130 0.000 1.053 136 V CA 1.634 64.021 62.300 0.144 0.000 1.019 136 V CB -0.618 31.283 31.823 0.130 0.000 0.646 136 V HN 0.591 nan 8.190 nan 0.000 0.455 137 E N 1.634 121.923 120.200 0.150 0.000 2.220 137 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 137 E C 0.373 177.038 176.600 0.108 0.000 1.099 137 E CA 0.015 56.483 56.400 0.112 0.000 0.907 137 E CB -0.171 29.598 29.700 0.115 0.000 1.022 137 E HN 0.544 nan 8.360 nan 0.000 0.428 138 M N 1.315 120.966 119.600 0.086 0.000 2.072 138 M HA -0.090 4.390 4.480 -0.000 0.000 0.248 138 M C 0.134 176.492 176.300 0.096 0.000 1.105 138 M CA 0.348 55.707 55.300 0.099 0.000 0.975 138 M CB 0.124 32.771 32.600 0.079 0.000 1.230 138 M HN 0.472 nan 8.290 nan 0.000 0.363 139 Y N -0.189 120.127 120.300 0.026 0.000 2.298 139 Y HA 0.405 4.955 4.550 -0.000 0.000 0.329 139 Y C -0.420 175.466 175.900 -0.024 0.000 1.293 139 Y CA -0.016 58.083 58.100 -0.001 0.000 1.388 139 Y CB 1.112 39.586 38.460 0.024 0.000 1.309 139 Y HN 0.745 nan 8.280 nan 0.000 0.544 140 S N 3.452 118.202 115.700 -1.584 0.000 2.750 140 S HA 0.207 4.677 4.470 -0.000 0.000 0.276 140 S C 0.171 174.076 174.600 -1.158 0.000 1.165 140 S CA -0.670 56.921 58.200 -1.014 0.000 1.047 140 S CB 0.654 63.549 63.200 -0.509 0.000 1.056 140 S HN 0.924 nan 8.310 nan 0.000 0.481 141 E N 2.702 122.685 120.200 -0.361 0.000 2.253 141 E HA -0.141 4.209 4.350 -0.000 0.000 0.202 141 E C 0.220 176.754 176.600 -0.110 0.000 1.014 141 E CA 1.061 57.490 56.400 0.048 0.000 0.823 141 E CB 0.061 29.818 29.700 0.095 0.000 0.736 141 E HN 0.575 nan 8.360 nan 0.000 0.478 142 I N 2.563 123.015 120.570 -0.197 0.000 2.330 142 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 142 I C -2.151 173.831 176.117 -0.224 0.000 1.001 142 I CA -2.315 58.888 61.300 -0.163 0.000 1.193 142 I CB 0.978 38.911 38.000 -0.113 0.000 1.345 142 I HN -0.212 nan 8.210 nan 0.000 0.461 143 P HA 0.007 nan 4.420 nan 0.000 0.269 143 P C -0.355 176.856 177.300 -0.148 0.000 1.217 143 P CA -0.016 62.948 63.100 -0.226 0.000 0.783 143 P CB 1.150 32.756 31.700 -0.156 0.000 0.898 144 E N 1.670 121.806 120.200 -0.107 0.000 2.249 144 E HA 0.227 4.577 4.350 -0.000 0.000 0.280 144 E C -0.112 176.535 176.600 0.079 0.000 1.016 144 E CA -0.773 55.640 56.400 0.022 0.000 0.830 144 E CB 0.599 30.370 29.700 0.119 0.000 1.081 144 E HN 0.231 nan 8.360 nan 0.000 0.395 145 I N 4.522 125.101 120.570 0.016 0.000 2.779 145 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 145 I C 0.483 176.572 176.117 -0.047 0.000 1.134 145 I CA 0.039 61.307 61.300 -0.053 0.000 1.398 145 I CB 0.502 38.409 38.000 -0.154 0.000 1.404 145 I HN 0.577 nan 8.210 nan 0.000 0.587 146 I N 5.013 125.522 120.570 -0.103 0.000 2.595 146 I HA 0.126 4.296 4.170 -0.000 0.000 0.276 146 I C -0.698 175.374 176.117 -0.074 0.000 1.109 146 I CA -0.602 60.671 61.300 -0.046 0.000 1.084 146 I CB 0.715 38.702 38.000 -0.022 0.000 1.206 146 I HN 0.505 nan 8.210 nan 0.000 0.486 147 H N 5.928 125.027 119.070 0.048 0.000 3.001 147 H HA 0.365 4.921 4.556 -0.000 0.000 0.334 147 H C 0.119 175.447 175.328 0.000 0.000 1.034 147 H CA 0.280 56.344 56.048 0.026 0.000 1.420 147 H CB 0.495 30.268 29.762 0.018 0.000 1.405 147 H HN 0.530 nan 8.280 nan 0.000 0.593 148 M N -0.404 119.238 119.600 0.071 0.000 2.704 148 M HA 0.657 5.137 4.480 -0.000 0.000 0.284 148 M C -1.102 175.207 176.300 0.015 0.000 1.275 148 M CA -0.704 54.618 55.300 0.036 0.000 0.811 148 M CB 2.111 34.724 32.600 0.022 0.000 1.741 148 M HN 0.289 nan 8.290 nan 0.000 0.458 149 T N 0.368 114.928 114.554 0.010 0.000 2.890 149 T HA 0.313 4.662 4.350 -0.000 0.000 0.295 149 T C -0.883 173.819 174.700 0.003 0.000 0.993 149 T CA -0.653 61.448 62.100 0.002 0.000 0.979 149 T CB 1.289 70.159 68.868 0.002 0.000 0.967 149 T HN 0.669 nan 8.240 nan 0.000 0.441 150 E N 1.371 121.574 120.200 0.005 0.000 2.534 150 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 150 E C 1.422 178.022 176.600 -0.000 0.000 0.981 150 E CA 1.825 58.230 56.400 0.007 0.000 0.948 150 E CB 0.510 30.221 29.700 0.018 0.000 0.934 150 E HN 1.062 nan 8.360 nan 0.000 0.459 151 G N 4.203 112.998 108.800 -0.008 0.000 2.377 151 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.250 151 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.250 151 G C 0.613 175.510 174.900 -0.007 0.000 1.039 151 G CA 0.571 45.664 45.100 -0.011 0.000 0.625 151 G HN 0.500 nan 8.290 nan 0.000 0.526 152 R N 1.178 121.677 120.500 -0.002 0.000 2.541 152 R HA 0.515 4.855 4.340 -0.000 0.000 0.254 152 R C 0.595 176.897 176.300 0.003 0.000 1.130 152 R CA -0.147 55.953 56.100 0.000 0.000 1.152 152 R CB 0.394 30.695 30.300 0.001 0.000 1.222 152 R HN 0.595 nan 8.270 nan 0.000 0.579 153 E N 0.905 121.108 120.200 0.005 0.000 2.373 153 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 153 E C -1.195 175.413 176.600 0.013 0.000 1.073 153 E CA -0.508 55.898 56.400 0.009 0.000 0.894 153 E CB 0.847 30.552 29.700 0.008 0.000 1.008 153 E HN 0.285 nan 8.360 nan 0.000 0.420 154 L N 3.690 124.925 121.223 0.019 0.000 2.431 154 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 154 L C -1.865 175.021 176.870 0.026 0.000 0.978 154 L CA -0.760 54.092 54.840 0.019 0.000 0.822 154 L CB 2.218 44.290 42.059 0.021 0.000 1.310 154 L HN 0.464 nan 8.230 nan 0.000 0.409 155 V N 6.170 126.089 119.914 0.008 0.000 2.443 155 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 155 V C -0.410 175.661 176.094 -0.038 0.000 1.021 155 V CA -0.479 61.827 62.300 0.010 0.000 0.848 155 V CB 1.688 33.506 31.823 -0.008 0.000 0.998 155 V HN 0.537 nan 8.190 nan 0.000 0.424 156 I N 8.187 128.766 120.570 0.015 0.000 2.278 156 I HA 0.240 4.410 4.170 -0.000 0.000 0.296 156 I C -1.185 174.878 176.117 -0.091 0.000 1.121 156 I CA -2.746 58.489 61.300 -0.108 0.000 1.267 156 I CB 0.798 38.845 38.000 0.077 0.000 1.447 156 I HN 0.433 nan 8.210 nan 0.000 0.509 157 P HA -0.086 nan 4.420 nan 0.000 0.280 157 P C 0.576 177.875 177.300 -0.002 0.000 1.359 157 P CA 0.277 63.289 63.100 -0.147 0.000 0.744 157 P CB -0.807 30.782 31.700 -0.185 0.000 1.236 158 c N 0.608 119.274 118.600 0.110 0.000 2.756 158 c HA 0.440 5.010 4.570 -0.000 0.000 0.504 158 c C 1.092 175.466 174.090 0.473 0.000 1.028 158 c CA -1.473 55.015 56.329 0.265 0.000 1.167 158 c CB -1.957 40.632 42.510 0.131 0.000 1.444 158 c HN 0.237 nan 8.230 nan 0.000 0.577 159 R N 1.444 122.146 120.500 0.336 0.000 2.490 159 R HA 0.709 5.049 4.340 -0.000 0.000 0.278 159 R C -0.169 176.370 176.300 0.398 0.000 1.069 159 R CA -0.459 55.806 56.100 0.275 0.000 1.080 159 R CB 0.570 30.906 30.300 0.061 0.000 1.030 159 R HN 0.516 nan 8.270 nan 0.000 0.491 160 V N -0.954 119.134 119.914 0.290 0.000 3.096 160 V HA 0.340 4.460 4.120 -0.000 0.000 0.319 160 V C 1.270 177.389 176.094 0.041 0.000 1.082 160 V CA -0.449 61.929 62.300 0.131 0.000 1.022 160 V CB 1.471 33.334 31.823 0.066 0.000 1.103 160 V HN 0.993 nan 8.190 nan 0.000 0.455 161 T N -2.138 112.406 114.554 -0.016 0.000 3.169 161 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 161 T C 0.528 175.215 174.700 -0.022 0.000 1.111 161 T CA 0.538 62.625 62.100 -0.020 0.000 1.010 161 T CB -0.495 68.350 68.868 -0.039 0.000 0.984 161 T HN 1.399 nan 8.240 nan 0.000 0.537 162 S N 0.879 116.570 115.700 -0.014 0.000 2.537 162 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 162 S C -2.698 171.915 174.600 0.022 0.000 1.148 162 S CA -1.084 57.113 58.200 -0.005 0.000 0.868 162 S CB 2.145 65.337 63.200 -0.013 0.000 1.115 162 S HN -0.069 nan 8.310 nan 0.000 0.461 163 P HA 0.054 nan 4.420 nan 0.000 0.231 163 P C 0.496 177.853 177.300 0.095 0.000 1.168 163 P CA 0.912 64.034 63.100 0.036 0.000 0.779 163 P CB -0.372 31.327 31.700 -0.003 0.000 0.844 164 N N -0.395 118.346 118.700 0.068 0.000 2.280 164 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 164 N C 0.590 176.139 175.510 0.065 0.000 1.109 164 N CA -0.236 52.856 53.050 0.071 0.000 0.855 164 N CB -1.056 37.455 38.487 0.040 0.000 0.974 164 N HN 0.121 nan 8.380 nan 0.000 0.482 165 I N 1.526 122.131 120.570 0.059 0.000 2.683 165 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 165 I C -0.113 176.010 176.117 0.010 0.000 1.175 165 I CA 0.246 61.550 61.300 0.006 0.000 1.429 165 I CB 0.378 38.340 38.000 -0.063 0.000 1.371 165 I HN 0.051 nan 8.210 nan 0.000 0.569 166 T N 6.355 120.888 114.554 -0.035 0.000 2.733 166 T HA 0.383 4.733 4.350 -0.000 0.000 0.294 166 T C -0.052 174.588 174.700 -0.100 0.000 0.956 166 T CA -0.504 61.547 62.100 -0.082 0.000 0.987 166 T CB 0.896 69.740 68.868 -0.039 0.000 0.920 166 T HN 0.208 nan 8.240 nan 0.000 0.470 167 V N 4.044 123.811 119.914 -0.245 0.000 2.483 167 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 167 V C 0.404 176.517 176.094 0.032 0.000 1.035 167 V CA -0.746 61.524 62.300 -0.050 0.000 0.896 167 V CB 1.947 33.707 31.823 -0.105 0.000 0.986 167 V HN 0.946 nan 8.190 nan 0.000 0.447 168 T N 5.253 119.881 114.554 0.124 0.000 2.888 168 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 168 T C -0.814 173.826 174.700 -0.100 0.000 1.017 168 T CA -0.415 61.702 62.100 0.028 0.000 1.022 168 T CB 1.790 70.668 68.868 0.016 0.000 1.013 168 T HN 0.447 nan 8.240 nan 0.000 0.465 169 L N 2.429 123.460 121.223 -0.320 0.000 2.362 169 L HA 0.757 5.097 4.340 -0.000 0.000 0.275 169 L C -1.099 175.629 176.870 -0.237 0.000 0.998 169 L CA -0.327 54.230 54.840 -0.472 0.000 0.820 169 L CB 1.301 42.695 42.059 -1.108 0.000 1.270 169 L HN 0.570 nan 8.230 nan 0.000 0.415 170 K N 3.651 123.967 120.400 -0.139 0.000 2.477 170 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 170 K C -1.536 175.055 176.600 -0.016 0.000 0.952 170 K CA -0.969 55.280 56.287 -0.063 0.000 0.826 170 K CB 2.082 34.568 32.500 -0.022 0.000 1.331 170 K HN 0.344 nan 8.250 nan 0.000 0.437 171 K N 3.209 123.613 120.400 0.006 0.000 2.323 171 K HA 0.278 4.598 4.320 -0.000 0.000 0.259 171 K C -1.149 175.501 176.600 0.083 0.000 0.947 171 K CA -0.541 55.780 56.287 0.055 0.000 0.819 171 K CB 0.854 33.377 32.500 0.038 0.000 1.109 171 K HN 0.563 nan 8.250 nan 0.000 0.429 172 F N 6.613 126.559 119.950 -0.006 0.000 2.553 172 F HA 0.096 4.623 4.527 -0.000 0.000 0.356 172 F C -1.149 174.651 175.800 -0.000 0.000 1.142 172 F CA -1.007 56.990 58.000 -0.004 0.000 1.322 172 F CB 0.858 39.856 39.000 -0.004 0.000 1.126 172 F HN 0.555 nan 8.300 nan 0.000 0.599 173 P HA 0.004 nan 4.420 nan 0.000 0.217 173 P C -0.821 176.092 177.300 -0.644 0.000 1.153 173 P CA 1.129 63.343 63.100 -1.477 0.000 0.843 173 P CB 0.280 31.302 31.700 -1.130 0.000 0.794 174 L N -1.584 119.443 121.223 -0.327 0.000 2.534 174 L HA 0.683 5.023 4.340 -0.000 0.000 0.259 174 L C -1.273 175.535 176.870 -0.104 0.000 1.108 174 L CA -0.355 54.377 54.840 -0.180 0.000 0.905 174 L CB 1.273 43.237 42.059 -0.158 0.000 1.138 174 L HN -0.314 nan 8.230 nan 0.000 0.475 175 D N 0.696 121.053 120.400 -0.072 0.000 2.803 175 D HA 0.459 5.099 4.640 -0.000 0.000 0.218 175 D C -1.036 175.241 176.300 -0.038 0.000 1.245 175 D CA -0.251 53.723 54.000 -0.043 0.000 0.821 175 D CB 3.111 43.894 40.800 -0.029 0.000 1.626 175 D HN 0.293 nan 8.370 nan 0.000 0.487 176 T N 1.814 116.346 114.554 -0.037 0.000 2.792 176 T HA 0.370 4.720 4.350 -0.000 0.000 0.280 176 T C -0.359 174.310 174.700 -0.052 0.000 0.990 176 T CA -0.512 61.560 62.100 -0.048 0.000 0.960 176 T CB 0.905 69.751 68.868 -0.036 0.000 0.939 176 T HN 0.025 nan 8.240 nan 0.000 0.439 177 L N 5.147 126.317 121.223 -0.089 0.000 2.261 177 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 177 L C -0.194 176.640 176.870 -0.060 0.000 1.059 177 L CA -0.464 54.325 54.840 -0.084 0.000 0.816 177 L CB 0.430 42.405 42.059 -0.141 0.000 1.191 177 L HN 0.556 nan 8.230 nan 0.000 0.431 178 I N 6.122 126.691 120.570 -0.002 0.000 2.304 178 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 178 I C -1.967 174.202 176.117 0.087 0.000 1.018 178 I CA -2.097 59.226 61.300 0.038 0.000 1.260 178 I CB 0.978 38.995 38.000 0.029 0.000 1.390 178 I HN 0.314 nan 8.210 nan 0.000 0.475 179 P HA 0.092 nan 4.420 nan 0.000 0.267 179 P C 0.063 177.436 177.300 0.121 0.000 1.209 179 P CA 0.088 63.302 63.100 0.190 0.000 0.763 179 P CB 0.601 32.461 31.700 0.268 0.000 0.816 180 D N 1.681 122.141 120.400 0.101 0.000 2.433 180 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 180 D C 1.355 177.695 176.300 0.067 0.000 1.114 180 D CA 0.327 54.369 54.000 0.070 0.000 0.837 180 D CB -0.191 40.641 40.800 0.053 0.000 0.984 180 D HN 0.528 nan 8.370 nan 0.000 0.505 181 G N 0.917 109.767 108.800 0.084 0.000 2.253 181 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.251 181 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.251 181 G C 0.957 175.888 174.900 0.053 0.000 0.998 181 G CA 0.728 45.869 45.100 0.068 0.000 0.621 181 G HN 0.504 nan 8.290 nan 0.000 0.524 182 K N -0.710 119.720 120.400 0.050 0.000 2.758 182 K HA 0.425 4.745 4.320 -0.000 0.000 0.247 182 K C 2.127 178.752 176.600 0.041 0.000 1.155 182 K CA -0.025 56.284 56.287 0.037 0.000 1.011 182 K CB 0.083 32.600 32.500 0.028 0.000 1.633 182 K HN 0.047 nan 8.250 nan 0.000 0.438 183 R N 0.811 121.334 120.500 0.038 0.000 2.081 183 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 183 R C 0.061 176.398 176.300 0.062 0.000 1.131 183 R CA 1.137 57.259 56.100 0.037 0.000 0.960 183 R CB -0.043 30.271 30.300 0.023 0.000 0.856 183 R HN 0.196 nan 8.270 nan 0.000 0.436 184 I N 1.072 121.694 120.570 0.087 0.000 2.382 184 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 184 I C -0.926 175.296 176.117 0.176 0.000 1.002 184 I CA -0.463 60.924 61.300 0.144 0.000 1.135 184 I CB 1.951 40.045 38.000 0.158 0.000 1.288 184 I HN -0.049 nan 8.210 nan 0.000 0.448 185 I N 5.402 126.084 120.570 0.188 0.000 2.569 185 I HA 0.339 4.509 4.170 -0.000 0.000 0.296 185 I C -0.762 175.479 176.117 0.207 0.000 1.028 185 I CA -0.380 61.020 61.300 0.166 0.000 1.082 185 I CB 1.867 39.912 38.000 0.074 0.000 1.264 185 I HN 0.603 nan 8.210 nan 0.000 0.429 186 W N 5.603 126.863 121.300 -0.066 0.000 2.448 186 W HA 0.465 5.125 4.660 -0.000 0.000 0.339 186 W C -1.207 175.198 176.519 -0.190 0.000 1.124 186 W CA -0.345 56.839 57.345 -0.269 0.000 1.262 186 W CB 1.558 30.871 29.460 -0.246 0.000 1.251 186 W HN 0.470 nan 8.180 nan 0.000 0.597 187 D N 2.402 121.935 120.400 -1.446 0.000 2.351 187 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 187 D C 0.734 176.112 176.300 -1.538 0.000 1.331 187 D CA -0.210 53.100 54.000 -1.151 0.000 0.959 187 D CB 0.804 41.266 40.800 -0.563 0.000 1.432 187 D HN 0.334 nan 8.370 nan 0.000 0.544 188 S N 2.405 117.220 115.700 -1.474 0.000 2.481 188 S HA -0.237 4.233 4.470 -0.000 0.000 0.253 188 S C 1.540 175.903 174.600 -0.396 0.000 0.998 188 S CA 0.893 58.657 58.200 -0.726 0.000 0.972 188 S CB -0.030 63.078 63.200 -0.153 0.000 0.751 188 S HN 0.535 nan 8.310 nan 0.000 0.515 189 R N -0.076 120.181 120.500 -0.405 0.000 2.279 189 R HA 0.314 4.654 4.340 -0.000 0.000 0.195 189 R C 2.155 178.340 176.300 -0.191 0.000 0.905 189 R CA 0.237 56.206 56.100 -0.219 0.000 1.044 189 R CB 0.154 30.353 30.300 -0.169 0.000 1.056 189 R HN 0.329 nan 8.270 nan 0.000 0.535 190 K N -0.778 119.454 120.400 -0.280 0.000 2.267 190 K HA 0.255 4.575 4.320 -0.000 0.000 0.213 190 K C 0.730 177.236 176.600 -0.157 0.000 1.060 190 K CA 0.838 57.014 56.287 -0.185 0.000 0.935 190 K CB 0.997 33.389 32.500 -0.179 0.000 1.096 190 K HN 0.192 nan 8.250 nan 0.000 0.468 191 G N 0.016 108.645 108.800 -0.285 0.000 2.366 191 G HA2 0.025 3.985 3.960 -0.000 0.000 0.190 191 G HA3 0.025 3.985 3.960 -0.000 0.000 0.190 191 G C -1.581 173.287 174.900 -0.052 0.000 1.299 191 G CA -0.934 44.135 45.100 -0.051 0.000 1.056 191 G HN 0.052 nan 8.290 nan 0.000 0.468 192 F N 0.740 120.859 119.950 0.281 0.000 2.408 192 F HA 0.739 5.266 4.527 -0.000 0.000 0.344 192 F C 0.375 176.236 175.800 0.102 0.000 1.112 192 F CA -0.329 57.830 58.000 0.265 0.000 1.096 192 F CB 1.647 40.785 39.000 0.231 0.000 1.129 192 F HN 0.216 nan 8.300 nan 0.000 0.486 193 I N 4.952 125.660 120.570 0.230 0.000 2.410 193 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 193 I C -0.879 175.314 176.117 0.126 0.000 1.009 193 I CA -0.264 61.109 61.300 0.122 0.000 1.111 193 I CB 1.307 39.334 38.000 0.044 0.000 1.262 193 I HN 0.305 nan 8.210 nan 0.000 0.443 194 I N 5.303 125.932 120.570 0.098 0.000 2.362 194 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 194 I C 0.303 176.444 176.117 0.041 0.000 0.994 194 I CA -0.231 61.113 61.300 0.073 0.000 1.158 194 I CB 1.696 39.734 38.000 0.063 0.000 1.315 194 I HN 0.602 nan 8.210 nan 0.000 0.451 195 S N 4.900 120.619 115.700 0.032 0.000 2.525 195 S HA 0.436 4.906 4.470 -0.000 0.000 0.278 195 S C 0.171 174.776 174.600 0.007 0.000 1.234 195 S CA -0.585 57.625 58.200 0.017 0.000 1.058 195 S CB 0.499 63.708 63.200 0.014 0.000 0.983 195 S HN 0.791 nan 8.310 nan 0.000 0.495 196 N N 0.464 119.165 118.700 0.001 0.000 2.726 196 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 196 N C -0.137 175.363 175.510 -0.017 0.000 1.059 196 N CA 0.347 53.391 53.050 -0.009 0.000 0.701 196 N CB -1.381 37.098 38.487 -0.014 0.000 0.899 196 N HN 1.046 nan 8.380 nan 0.000 0.548 197 A N 1.173 123.988 122.820 -0.008 0.000 2.515 197 A HA 0.310 4.630 4.320 -0.000 0.000 0.263 197 A C 1.288 178.856 177.584 -0.028 0.000 1.096 197 A CA 0.627 52.659 52.037 -0.009 0.000 0.769 197 A CB 0.163 19.168 19.000 0.007 0.000 1.040 197 A HN 0.466 nan 8.150 nan 0.000 0.505 198 T N 0.384 114.899 114.554 -0.064 0.000 2.833 198 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 198 T C 1.122 175.790 174.700 -0.055 0.000 1.031 198 T CA 0.453 62.473 62.100 -0.134 0.000 0.937 198 T CB 0.048 68.738 68.868 -0.297 0.000 1.256 198 T HN 0.899 nan 8.240 nan 0.000 0.551 199 Y N 0.275 120.580 120.300 0.009 0.000 2.352 199 Y HA 0.194 4.744 4.550 0.000 0.000 0.292 199 Y C 1.714 177.622 175.900 0.012 0.000 1.136 199 Y CA 0.454 58.560 58.100 0.010 0.000 1.227 199 Y CB -1.196 37.269 38.460 0.010 0.000 0.991 199 Y HN 0.527 nan 8.280 nan 0.000 0.545 200 K N 0.736 121.314 120.400 0.296 0.000 2.643 200 K HA -0.073 4.247 4.320 -0.000 0.000 0.193 200 K C 0.300 176.967 176.600 0.113 0.000 1.027 200 K CA 1.072 57.509 56.287 0.249 0.000 1.033 200 K CB -0.115 32.433 32.500 0.079 0.000 0.827 200 K HN 0.465 nan 8.250 nan 0.000 0.500 201 E N 0.085 120.343 120.200 0.097 0.000 2.606 201 E HA 0.191 4.541 4.350 -0.000 0.000 0.224 201 E C -0.312 176.332 176.600 0.072 0.000 0.930 201 E CA -0.129 56.307 56.400 0.060 0.000 1.125 201 E CB 0.675 30.394 29.700 0.030 0.000 1.123 201 E HN 0.138 nan 8.360 nan 0.000 0.522 202 I N 1.415 122.043 120.570 0.097 0.000 2.436 202 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 202 I C 0.808 176.978 176.117 0.089 0.000 1.083 202 I CA 0.176 61.529 61.300 0.088 0.000 1.372 202 I CB 0.572 38.631 38.000 0.098 0.000 1.408 202 I HN 0.138 nan 8.210 nan 0.000 0.516 203 G N 5.506 114.354 108.800 0.081 0.000 2.398 203 G HA2 0.163 4.123 3.960 -0.000 0.000 0.251 203 G HA3 0.163 4.123 3.960 -0.000 0.000 0.251 203 G C -1.828 173.117 174.900 0.074 0.000 1.277 203 G CA -0.996 44.154 45.100 0.083 0.000 0.927 203 G HN 0.423 nan 8.290 nan 0.000 0.477 204 L N 0.986 122.259 121.223 0.084 0.000 2.259 204 L HA 0.810 5.150 4.340 -0.000 0.000 0.288 204 L C -0.661 176.262 176.870 0.088 0.000 1.051 204 L CA -0.484 54.390 54.840 0.057 0.000 0.824 204 L CB 0.372 42.427 42.059 -0.007 0.000 1.206 204 L HN 0.443 nan 8.230 nan 0.000 0.429 205 L N 4.653 125.927 121.223 0.085 0.000 2.322 205 L HA 0.678 5.018 4.340 -0.000 0.000 0.279 205 L C 0.121 177.039 176.870 0.079 0.000 1.036 205 L CA -0.101 54.787 54.840 0.081 0.000 0.807 205 L CB 2.002 44.112 42.059 0.086 0.000 1.226 205 L HN 0.557 nan 8.230 nan 0.000 0.433 206 T N 0.886 115.461 114.554 0.035 0.000 2.886 206 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 206 T C -1.074 173.612 174.700 -0.023 0.000 1.012 206 T CA -0.391 61.712 62.100 0.006 0.000 0.982 206 T CB 1.270 70.149 68.868 0.017 0.000 1.018 206 T HN 0.476 nan 8.240 nan 0.000 0.451 207 c N 2.887 121.462 118.600 -0.042 0.000 2.329 207 c HA 0.654 5.224 4.570 -0.000 0.000 0.329 207 c C 0.243 174.335 174.090 0.002 0.000 1.275 207 c CA -0.781 55.509 56.329 -0.064 0.000 1.726 207 c CB 0.145 42.526 42.510 -0.216 0.000 2.291 207 c HN 0.837 nan 8.230 nan 0.000 0.514 208 E N 1.138 121.440 120.200 0.170 0.000 2.248 208 E HA 0.701 5.051 4.350 -0.000 0.000 0.267 208 E C -0.944 175.891 176.600 0.392 0.000 0.877 208 E CA -0.343 56.223 56.400 0.277 0.000 0.759 208 E CB 2.188 31.974 29.700 0.144 0.000 1.182 208 E HN 0.809 nan 8.360 nan 0.000 0.418 209 A N 1.808 124.901 122.820 0.454 0.000 2.488 209 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 209 A C -0.874 176.868 177.584 0.264 0.000 1.044 209 A CA -0.752 51.441 52.037 0.261 0.000 0.693 209 A CB 1.727 20.731 19.000 0.007 0.000 1.272 209 A HN 0.434 nan 8.150 nan 0.000 0.402 210 T N 1.792 116.444 114.554 0.164 0.000 2.801 210 T HA 0.498 4.848 4.350 -0.000 0.000 0.306 210 T C -0.638 174.164 174.700 0.169 0.000 1.020 210 T CA -0.313 61.877 62.100 0.150 0.000 0.948 210 T CB 0.824 69.729 68.868 0.063 0.000 0.962 210 T HN 0.489 nan 8.240 nan 0.000 0.465 211 V N 5.043 125.149 119.914 0.319 0.000 2.334 211 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 211 V C 0.224 176.496 176.094 0.297 0.000 1.016 211 V CA -0.826 61.648 62.300 0.291 0.000 0.832 211 V CB 0.752 32.750 31.823 0.292 0.000 0.999 211 V HN 0.972 nan 8.190 nan 0.000 0.439 212 N N 4.593 123.391 118.700 0.163 0.000 2.726 212 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 212 N C 1.167 176.714 175.510 0.060 0.000 1.059 212 N CA 1.302 54.430 53.050 0.130 0.000 0.701 212 N CB -0.967 37.633 38.487 0.188 0.000 0.899 212 N HN 1.398 nan 8.380 nan 0.000 0.548 213 G N -1.125 107.672 108.800 -0.006 0.000 2.228 213 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 213 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 213 G C 0.046 174.814 174.900 -0.220 0.000 0.976 213 G CA 1.181 46.213 45.100 -0.114 0.000 0.636 213 G HN 0.765 nan 8.290 nan 0.000 0.542 214 H N -1.012 117.985 119.070 -0.122 0.000 2.472 214 H HA 0.658 5.214 4.556 -0.000 0.000 0.335 214 H C 0.137 175.230 175.328 -0.392 0.000 1.136 214 H CA -0.469 55.383 56.048 -0.328 0.000 1.264 214 H CB 1.792 31.143 29.762 -0.685 0.000 1.486 214 H HN 0.273 nan 8.280 nan 0.000 0.517 215 L N 3.910 124.998 121.223 -0.226 0.000 2.272 215 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 215 L C -1.456 175.293 176.870 -0.202 0.000 1.032 215 L CA -0.326 54.434 54.840 -0.133 0.000 0.810 215 L CB 0.028 42.059 42.059 -0.048 0.000 1.205 215 L HN 0.575 nan 8.230 nan 0.000 0.422 216 Y N 3.986 124.368 120.300 0.136 0.000 2.528 216 Y HA 0.691 5.241 4.550 -0.000 0.000 0.335 216 Y C -0.399 175.627 175.900 0.210 0.000 1.093 216 Y CA -0.791 57.402 58.100 0.155 0.000 1.134 216 Y CB 1.759 40.342 38.460 0.205 0.000 1.253 216 Y HN 0.454 nan 8.280 nan 0.000 0.478 217 K N -0.782 119.815 120.400 0.328 0.000 2.572 217 K HA 0.664 4.984 4.320 -0.000 0.000 0.263 217 K C -1.904 174.815 176.600 0.199 0.000 0.932 217 K CA -0.973 55.436 56.287 0.203 0.000 0.838 217 K CB 1.786 34.361 32.500 0.126 0.000 1.366 217 K HN 0.517 nan 8.250 nan 0.000 0.425 218 T N 1.126 115.658 114.554 -0.037 0.000 2.812 218 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 218 T C -0.757 173.688 174.700 -0.426 0.000 0.990 218 T CA -1.032 60.935 62.100 -0.222 0.000 0.960 218 T CB 0.747 69.395 68.868 -0.366 0.000 0.948 218 T HN 0.507 nan 8.240 nan 0.000 0.438 219 N N 2.176 120.577 118.700 -0.499 0.000 2.443 219 N HA 0.485 5.224 4.740 -0.000 0.000 0.295 219 N C -1.346 173.757 175.510 -0.678 0.000 1.076 219 N CA -0.475 52.318 53.050 -0.429 0.000 0.919 219 N CB 1.651 40.012 38.487 -0.211 0.000 1.176 219 N HN 0.535 nan 8.380 nan 0.000 0.487 220 Y N 0.103 120.367 120.300 -0.061 0.000 2.545 220 Y HA 0.495 5.045 4.550 -0.000 0.000 0.348 220 Y C -0.192 175.680 175.900 -0.047 0.000 1.002 220 Y CA -0.812 57.254 58.100 -0.057 0.000 1.039 220 Y CB 2.126 40.564 38.460 -0.036 0.000 1.271 220 Y HN 0.229 nan 8.280 nan 0.000 0.467 221 L N 2.864 124.147 121.223 0.100 0.000 2.377 221 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 221 L C -0.525 176.369 176.870 0.041 0.000 0.991 221 L CA -0.689 54.174 54.840 0.039 0.000 0.851 221 L CB 1.320 43.368 42.059 -0.019 0.000 1.218 221 L HN 0.857 nan 8.230 nan 0.000 0.420 222 T N -0.760 113.827 114.554 0.056 0.000 2.761 222 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 222 T C -0.377 174.373 174.700 0.083 0.000 0.934 222 T CA -0.343 61.785 62.100 0.046 0.000 1.091 222 T CB 0.742 69.638 68.868 0.047 0.000 0.896 222 T HN 0.505 nan 8.240 nan 0.000 0.515 223 H N 2.990 122.014 119.070 -0.077 0.000 2.685 223 H HA 0.432 4.988 4.556 -0.000 0.000 0.307 223 H C 0.052 175.380 175.328 0.001 0.000 1.017 223 H CA -1.076 54.938 56.048 -0.056 0.000 1.237 223 H CB 0.818 30.512 29.762 -0.115 0.000 1.409 223 H HN 0.836 nan 8.280 nan 0.000 0.488 224 R N 4.562 124.907 120.500 -0.258 0.000 2.248 224 R HA 0.238 4.578 4.340 -0.000 0.000 0.328 224 R C -0.516 175.523 176.300 -0.435 0.000 1.067 224 R CA -0.486 55.477 56.100 -0.229 0.000 0.924 224 R CB 0.585 30.837 30.300 -0.081 0.000 1.013 224 R HN 0.633 nan 8.270 nan 0.000 0.454 225 Q N 0.000 119.598 119.800 -0.337 0.000 2.315 225 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 225 Q CA 0.000 55.647 55.803 -0.260 0.000 1.022 225 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481