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 2xac_1_X DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQT 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 3.958 3.960 -0.003 0.000 0.244 132 G C 0.000 174.735 174.900 -0.274 0.000 0.946 132 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 133 R N 2.678 122.967 120.500 -0.351 0.000 2.522 133 R HA 0.368 4.706 4.340 -0.003 0.000 0.284 133 R C -0.971 175.064 176.300 -0.443 0.000 1.032 133 R CA -0.456 55.264 56.100 -0.633 0.000 1.049 133 R CB 0.905 31.029 30.300 -0.293 0.000 0.956 133 R HN 0.172 nan 8.270 nan 0.000 0.422 134 P HA 0.017 nan 4.420 nan 0.000 0.222 134 P C -0.536 176.522 177.300 -0.404 0.000 1.157 134 P CA 0.621 63.433 63.100 -0.479 0.000 0.816 134 P CB 0.222 31.532 31.700 -0.650 0.000 0.813 135 F N -0.386 119.549 119.950 -0.025 0.000 2.396 135 F HA 0.103 4.628 4.527 -0.003 0.000 0.343 135 F C 2.004 177.829 175.800 0.043 0.000 1.104 135 F CA -0.569 57.469 58.000 0.065 0.000 1.161 135 F CB 0.442 39.520 39.000 0.131 0.000 1.146 135 F HN -0.371 nan 8.300 nan 0.000 0.522 136 V N 1.174 121.228 119.914 0.233 0.000 2.252 136 V HA -0.233 3.885 4.120 -0.003 0.000 0.249 136 V C 1.040 177.210 176.094 0.127 0.000 1.056 136 V CA 1.661 64.041 62.300 0.134 0.000 1.022 136 V CB -0.777 31.113 31.823 0.112 0.000 0.641 136 V HN 0.749 nan 8.190 nan 0.000 0.445 137 E N 0.868 121.161 120.200 0.154 0.000 2.290 137 E HA 0.310 4.659 4.350 -0.003 0.000 0.277 137 E C -0.486 176.181 176.600 0.111 0.000 1.035 137 E CA -0.435 56.027 56.400 0.103 0.000 0.873 137 E CB 0.655 30.400 29.700 0.075 0.000 1.029 137 E HN 0.344 nan 8.360 nan 0.000 0.419 138 M N 2.604 122.254 119.600 0.084 0.000 2.252 138 M HA -0.010 4.468 4.480 -0.003 0.000 0.321 138 M C -0.026 176.338 176.300 0.107 0.000 1.070 138 M CA -0.059 55.306 55.300 0.108 0.000 1.143 138 M CB -0.099 32.549 32.600 0.080 0.000 1.498 138 M HN 0.531 nan 8.290 nan 0.000 0.445 139 Y N 0.915 121.249 120.300 0.056 0.000 2.610 139 Y HA 0.203 4.751 4.550 -0.003 0.000 0.332 139 Y C 0.137 176.036 175.900 -0.002 0.000 1.201 139 Y CA 0.508 58.626 58.100 0.029 0.000 1.465 139 Y CB 0.500 38.998 38.460 0.063 0.000 1.283 139 Y HN 0.664 nan 8.280 nan 0.000 0.563 140 S N 4.130 119.305 115.700 -0.875 0.000 2.536 140 S HA 0.288 4.756 4.470 -0.003 0.000 0.298 140 S C 0.564 174.567 174.600 -0.994 0.000 1.083 140 S CA -0.714 57.086 58.200 -0.667 0.000 0.995 140 S CB 1.219 64.198 63.200 -0.370 0.000 1.058 140 S HN 0.887 nan 8.310 nan 0.000 0.488 141 E N 1.871 121.812 120.200 -0.431 0.000 2.106 141 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 141 E C 0.176 176.652 176.600 -0.207 0.000 0.984 141 E CA 0.821 57.096 56.400 -0.207 0.000 0.806 141 E CB 0.009 29.686 29.700 -0.038 0.000 0.750 141 E HN 0.521 nan 8.360 nan 0.000 0.458 142 I N 3.773 124.220 120.570 -0.205 0.000 2.452 142 I HA 0.097 4.266 4.170 -0.003 0.000 0.287 142 I C -1.992 173.991 176.117 -0.223 0.000 1.079 142 I CA -2.465 58.739 61.300 -0.161 0.000 1.387 142 I CB -0.368 37.565 38.000 -0.112 0.000 1.404 142 I HN -0.134 nan 8.210 nan 0.000 0.522 143 P HA 0.174 nan 4.420 nan 0.000 0.276 143 P C -0.326 176.869 177.300 -0.175 0.000 1.244 143 P CA -0.525 62.433 63.100 -0.235 0.000 0.801 143 P CB 0.924 32.528 31.700 -0.160 0.000 1.006 144 E N 1.652 121.711 120.200 -0.236 0.000 2.414 144 E HA 0.089 4.437 4.350 -0.003 0.000 0.263 144 E C -0.357 176.273 176.600 0.050 0.000 1.000 144 E CA -0.078 56.287 56.400 -0.058 0.000 0.914 144 E CB -0.064 29.655 29.700 0.033 0.000 0.948 144 E HN 0.163 nan 8.360 nan 0.000 0.444 145 I N 5.755 126.375 120.570 0.084 0.000 2.365 145 I HA 0.296 4.465 4.170 -0.003 0.000 0.291 145 I C 0.135 176.335 176.117 0.137 0.000 1.004 145 I CA -0.480 60.889 61.300 0.115 0.000 1.311 145 I CB 0.475 38.561 38.000 0.143 0.000 1.401 145 I HN 0.579 nan 8.210 nan 0.000 0.491 146 I N 5.263 125.860 120.570 0.046 0.000 2.466 146 I HA 0.240 4.408 4.170 -0.003 0.000 0.289 146 I C 0.150 176.089 176.117 -0.296 0.000 1.026 146 I CA -0.537 60.767 61.300 0.006 0.000 1.078 146 I CB 1.569 39.582 38.000 0.022 0.000 1.249 146 I HN 0.423 nan 8.210 nan 0.000 0.429 147 H N 7.352 126.239 119.070 -0.305 0.000 2.982 147 H HA 0.249 4.804 4.556 -0.003 0.000 0.261 147 H C -0.097 175.100 175.328 -0.219 0.000 1.603 147 H CA -0.625 55.177 56.048 -0.411 0.000 1.398 147 H CB 0.224 29.936 29.762 -0.084 0.000 1.693 147 H HN 0.502 nan 8.280 nan 0.000 0.535 148 M N 0.825 120.322 119.600 -0.172 0.000 2.197 148 M HA 0.399 4.877 4.480 -0.003 0.000 0.305 148 M C 0.185 176.478 176.300 -0.010 0.000 1.162 148 M CA -0.234 55.031 55.300 -0.058 0.000 1.099 148 M CB 1.509 34.075 32.600 -0.056 0.000 1.430 148 M HN 0.159 nan 8.290 nan 0.000 0.481 149 T N -0.481 114.079 114.554 0.010 0.000 3.041 149 T HA 0.379 4.727 4.350 -0.003 0.000 0.321 149 T C -1.399 173.317 174.700 0.027 0.000 1.184 149 T CA -0.781 61.335 62.100 0.028 0.000 1.050 149 T CB 0.974 69.863 68.868 0.034 0.000 1.159 149 T HN 0.849 nan 8.240 nan 0.000 0.469 150 E N 1.715 121.938 120.200 0.038 0.000 2.376 150 E HA 0.431 4.779 4.350 -0.003 0.000 0.266 150 E C 1.343 177.963 176.600 0.033 0.000 1.009 150 E CA 1.058 57.482 56.400 0.041 0.000 0.902 150 E CB 0.460 30.200 29.700 0.066 0.000 0.972 150 E HN 1.067 nan 8.360 nan 0.000 0.439 151 G N 2.357 111.171 108.800 0.024 0.000 2.241 151 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.244 151 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.244 151 G C 0.518 175.427 174.900 0.015 0.000 0.998 151 G CA 0.313 45.425 45.100 0.020 0.000 0.621 151 G HN 0.458 nan 8.290 nan 0.000 0.519 152 R N 1.200 121.709 120.500 0.014 0.000 2.531 152 R HA 0.643 4.981 4.340 -0.003 0.000 0.260 152 R C 0.443 176.748 176.300 0.008 0.000 1.144 152 R CA -0.281 55.826 56.100 0.011 0.000 1.171 152 R CB 0.275 30.583 30.300 0.013 0.000 1.199 152 R HN 0.299 nan 8.270 nan 0.000 0.594 153 E N 1.003 121.208 120.200 0.007 0.000 2.289 153 E HA 0.203 4.551 4.350 -0.003 0.000 0.278 153 E C -1.306 175.297 176.600 0.006 0.000 1.032 153 E CA -0.462 55.942 56.400 0.007 0.000 0.854 153 E CB 0.757 30.461 29.700 0.006 0.000 1.046 153 E HN 0.283 nan 8.360 nan 0.000 0.409 154 L N 5.330 126.557 121.223 0.007 0.000 2.333 154 L HA 0.388 4.726 4.340 -0.003 0.000 0.280 154 L C -1.510 175.366 176.870 0.011 0.000 1.004 154 L CA -0.723 54.118 54.840 0.002 0.000 0.820 154 L CB 1.822 43.877 42.059 -0.008 0.000 1.247 154 L HN 0.303 nan 8.230 nan 0.000 0.416 155 V N 6.338 126.252 119.914 0.000 0.000 2.417 155 V HA 0.440 4.558 4.120 -0.003 0.000 0.291 155 V C -0.163 175.903 176.094 -0.047 0.000 1.024 155 V CA -0.555 61.746 62.300 0.003 0.000 0.861 155 V CB 1.649 33.471 31.823 -0.003 0.000 0.985 155 V HN 0.501 nan 8.190 nan 0.000 0.436 156 I N 8.069 128.614 120.570 -0.042 0.000 2.276 156 I HA 0.285 4.453 4.170 -0.003 0.000 0.290 156 I C -1.694 174.303 176.117 -0.200 0.000 1.109 156 I CA -2.443 58.700 61.300 -0.262 0.000 1.229 156 I CB 1.334 39.206 38.000 -0.214 0.000 1.452 156 I HN 0.450 nan 8.210 nan 0.000 0.497 157 P HA 0.029 nan 4.420 nan 0.000 0.258 157 P C 0.676 178.044 177.300 0.113 0.000 1.559 157 P CA -0.137 62.952 63.100 -0.018 0.000 0.855 157 P CB -0.760 30.961 31.700 0.035 0.000 1.594 158 c N 0.389 119.086 118.600 0.163 0.000 3.183 158 c HA 0.373 4.941 4.570 -0.003 0.000 0.545 158 c C 1.129 175.498 174.090 0.465 0.000 1.044 158 c CA -1.397 55.185 56.329 0.422 0.000 1.117 158 c CB -2.270 40.535 42.510 0.491 0.000 1.393 158 c HN 0.261 nan 8.230 nan 0.000 0.611 159 R N 1.189 121.847 120.500 0.263 0.000 2.694 159 R HA 0.561 4.899 4.340 -0.003 0.000 0.268 159 R C 0.045 176.477 176.300 0.220 0.000 1.061 159 R CA -0.283 55.902 56.100 0.143 0.000 1.133 159 R CB 0.159 30.470 30.300 0.018 0.000 1.020 159 R HN 0.558 nan 8.270 nan 0.000 0.475 160 V N -1.668 118.314 119.914 0.113 0.000 3.093 160 V HA 0.405 4.523 4.120 -0.003 0.000 0.320 160 V C 1.081 177.173 176.094 -0.003 0.000 1.093 160 V CA -0.347 61.983 62.300 0.051 0.000 1.016 160 V CB 1.654 33.499 31.823 0.036 0.000 1.096 160 V HN 1.014 nan 8.190 nan 0.000 0.452 161 T N -2.301 112.228 114.554 -0.041 0.000 3.044 161 T HA 0.282 4.631 4.350 -0.003 0.000 0.250 161 T C 0.670 175.344 174.700 -0.043 0.000 1.081 161 T CA 0.473 62.550 62.100 -0.039 0.000 1.040 161 T CB -0.104 68.735 68.868 -0.049 0.000 0.962 161 T HN 0.712 nan 8.240 nan 0.000 0.506 162 S N 1.786 117.458 115.700 -0.047 0.000 2.595 162 S HA 0.583 5.051 4.470 -0.003 0.000 0.281 162 S C -2.476 172.116 174.600 -0.014 0.000 1.117 162 S CA -1.118 57.062 58.200 -0.035 0.000 0.873 162 S CB 2.353 65.527 63.200 -0.043 0.000 1.108 162 S HN 0.047 nan 8.310 nan 0.000 0.477 163 P HA 0.230 nan 4.420 nan 0.000 0.257 163 P C -0.194 177.126 177.300 0.034 0.000 1.241 163 P CA 0.313 63.416 63.100 0.005 0.000 0.816 163 P CB -0.154 31.540 31.700 -0.010 0.000 1.150 164 N N -0.075 118.641 118.700 0.027 0.000 2.273 164 N HA 0.145 4.884 4.740 -0.003 0.000 0.231 164 N C -0.332 175.200 175.510 0.036 0.000 1.134 164 N CA -0.290 52.780 53.050 0.034 0.000 0.856 164 N CB 0.310 38.807 38.487 0.017 0.000 1.068 164 N HN -0.007 nan 8.380 nan 0.000 0.510 165 I N 1.378 121.978 120.570 0.050 0.000 2.342 165 I HA 0.125 4.294 4.170 -0.003 0.000 0.291 165 I C 0.411 176.542 176.117 0.024 0.000 1.010 165 I CA -0.211 61.101 61.300 0.021 0.000 1.308 165 I CB 0.842 38.829 38.000 -0.022 0.000 1.400 165 I HN -0.026 nan 8.210 nan 0.000 0.488 166 T N 6.153 120.691 114.554 -0.028 0.000 2.782 166 T HA 0.339 4.687 4.350 -0.003 0.000 0.298 166 T C 0.279 174.888 174.700 -0.151 0.000 0.944 166 T CA -0.326 61.719 62.100 -0.093 0.000 1.001 166 T CB 0.473 69.312 68.868 -0.048 0.000 0.932 166 T HN 0.255 nan 8.240 nan 0.000 0.524 167 V N 4.563 124.255 119.914 -0.371 0.000 2.394 167 V HA 0.337 4.456 4.120 -0.003 0.000 0.282 167 V C 0.586 176.585 176.094 -0.160 0.000 1.031 167 V CA -0.685 61.437 62.300 -0.296 0.000 0.881 167 V CB 1.493 33.007 31.823 -0.515 0.000 0.982 167 V HN 0.852 nan 8.190 nan 0.000 0.451 168 T N 6.274 120.845 114.554 0.029 0.000 2.767 168 T HA 0.443 4.791 4.350 -0.003 0.000 0.284 168 T C -0.353 174.332 174.700 -0.026 0.000 0.973 168 T CA -0.273 61.840 62.100 0.020 0.000 0.996 168 T CB 1.187 70.058 68.868 0.004 0.000 0.927 168 T HN 0.398 nan 8.240 nan 0.000 0.456 169 L N 4.550 125.588 121.223 -0.309 0.000 2.295 169 L HA 0.418 4.756 4.340 -0.003 0.000 0.288 169 L C 0.271 176.990 176.870 -0.253 0.000 1.079 169 L CA 0.111 54.636 54.840 -0.525 0.000 0.830 169 L CB -0.044 41.257 42.059 -1.264 0.000 1.200 169 L HN 0.420 nan 8.230 nan 0.000 0.438 170 K N 4.545 124.875 120.400 -0.117 0.000 2.139 170 K HA 0.444 4.762 4.320 -0.003 0.000 0.243 170 K C -0.977 175.608 176.600 -0.025 0.000 0.983 170 K CA -0.837 55.420 56.287 -0.049 0.000 0.890 170 K CB 1.208 33.715 32.500 0.012 0.000 1.090 170 K HN 0.594 nan 8.250 nan 0.000 0.445 171 K N 3.297 123.698 120.400 0.001 0.000 2.740 171 K HA 0.148 4.466 4.320 -0.003 0.000 0.246 171 K C -1.327 175.311 176.600 0.062 0.000 1.021 171 K CA -0.500 55.805 56.287 0.029 0.000 1.021 171 K CB 0.395 32.884 32.500 -0.019 0.000 1.233 171 K HN 0.443 nan 8.250 nan 0.000 0.497 172 F N 5.788 125.731 119.950 -0.012 0.000 2.607 172 F HA 0.070 4.597 4.527 -0.001 0.000 0.374 172 F C -1.000 174.799 175.800 -0.002 0.000 1.104 172 F CA -0.925 57.071 58.000 -0.006 0.000 1.296 172 F CB 0.763 39.763 39.000 -0.000 0.000 1.085 172 F HN 0.574 nan 8.300 nan 0.000 0.584 173 P HA -0.183 nan 4.420 nan 0.000 0.205 173 P C 0.992 177.887 177.300 -0.676 0.000 1.193 173 P CA 1.746 64.060 63.100 -1.310 0.000 0.929 173 P CB 0.376 31.657 31.700 -0.699 0.000 0.772 174 L N -2.687 118.340 121.223 -0.326 0.000 3.174 174 L HA 0.225 4.564 4.340 -0.003 0.000 0.283 174 L C -0.354 176.456 176.870 -0.100 0.000 1.187 174 L CA -0.386 54.353 54.840 -0.169 0.000 1.018 174 L CB 0.101 42.072 42.059 -0.146 0.000 1.433 174 L HN -0.141 nan 8.230 nan 0.000 0.593 175 D N 1.377 121.717 120.400 -0.099 0.000 2.571 175 D HA 0.085 4.724 4.640 -0.003 0.000 0.231 175 D C 0.512 176.774 176.300 -0.062 0.000 1.133 175 D CA 1.142 55.099 54.000 -0.072 0.000 0.862 175 D CB 0.672 41.432 40.800 -0.067 0.000 1.179 175 D HN -0.114 nan 8.370 nan 0.000 0.474 176 T N 1.909 116.425 114.554 -0.063 0.000 3.170 176 T HA 0.399 4.747 4.350 -0.003 0.000 0.315 176 T C -1.174 173.479 174.700 -0.078 0.000 0.967 176 T CA -0.892 61.166 62.100 -0.069 0.000 1.024 176 T CB 0.094 68.932 68.868 -0.051 0.000 1.018 176 T HN 0.179 nan 8.240 nan 0.000 0.449 177 L N 6.125 127.280 121.223 -0.113 0.000 2.325 177 L HA 0.480 4.819 4.340 -0.003 0.000 0.284 177 L C 0.206 177.033 176.870 -0.072 0.000 1.089 177 L CA -0.042 54.736 54.840 -0.104 0.000 0.836 177 L CB 0.294 42.267 42.059 -0.143 0.000 1.184 177 L HN 0.617 nan 8.230 nan 0.000 0.444 178 I N 5.816 126.372 120.570 -0.025 0.000 2.352 178 I HA 0.265 4.433 4.170 -0.003 0.000 0.290 178 I C -1.806 174.343 176.117 0.054 0.000 1.036 178 I CA -1.670 59.638 61.300 0.014 0.000 1.336 178 I CB 0.683 38.687 38.000 0.007 0.000 1.407 178 I HN 0.408 nan 8.210 nan 0.000 0.497 179 P HA 0.110 nan 4.420 nan 0.000 0.272 179 P C -0.604 176.756 177.300 0.100 0.000 1.230 179 P CA -0.100 63.092 63.100 0.153 0.000 0.788 179 P CB 0.551 32.398 31.700 0.245 0.000 0.949 180 D N -1.312 119.143 120.400 0.091 0.000 2.525 180 D HA 0.249 4.888 4.640 -0.003 0.000 0.231 180 D C 1.164 177.500 176.300 0.059 0.000 1.216 180 D CA 0.117 54.154 54.000 0.062 0.000 0.813 180 D CB -0.071 40.755 40.800 0.044 0.000 1.108 180 D HN 0.520 nan 8.370 nan 0.000 0.524 181 G N 0.650 109.494 108.800 0.074 0.000 2.213 181 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.236 181 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.236 181 G C 0.795 175.721 174.900 0.044 0.000 0.991 181 G CA 0.585 45.720 45.100 0.058 0.000 0.629 181 G HN 0.524 nan 8.290 nan 0.000 0.517 182 K N -0.857 119.569 120.400 0.044 0.000 2.755 182 K HA 0.328 4.646 4.320 -0.003 0.000 0.214 182 K C 2.169 178.790 176.600 0.036 0.000 1.572 182 K CA 0.452 56.758 56.287 0.033 0.000 1.020 182 K CB -0.068 32.446 32.500 0.023 0.000 1.905 182 K HN 0.031 nan 8.250 nan 0.000 0.467 183 R N 1.298 121.818 120.500 0.034 0.000 2.075 183 R HA 0.142 4.480 4.340 -0.003 0.000 0.232 183 R C -0.004 176.324 176.300 0.046 0.000 1.126 183 R CA 1.471 57.589 56.100 0.030 0.000 0.963 183 R CB -0.205 30.106 30.300 0.019 0.000 0.858 183 R HN 0.279 nan 8.270 nan 0.000 0.435 184 I N 1.255 121.867 120.570 0.069 0.000 2.411 184 I HA 0.328 4.497 4.170 -0.003 0.000 0.284 184 I C -0.779 175.433 176.117 0.160 0.000 1.012 184 I CA -0.514 60.857 61.300 0.118 0.000 1.119 184 I CB 2.000 40.070 38.000 0.117 0.000 1.261 184 I HN -0.073 nan 8.210 nan 0.000 0.448 185 I N 5.540 126.212 120.570 0.172 0.000 2.362 185 I HA 0.256 4.425 4.170 -0.003 0.000 0.289 185 I C -0.610 175.625 176.117 0.196 0.000 0.994 185 I CA -0.483 60.905 61.300 0.147 0.000 1.158 185 I CB 1.432 39.468 38.000 0.059 0.000 1.315 185 I HN 0.643 nan 8.210 nan 0.000 0.451 186 W N 7.398 128.670 121.300 -0.047 0.000 2.365 186 W HA 0.399 5.058 4.660 -0.001 0.000 0.316 186 W C -1.285 175.122 176.519 -0.186 0.000 1.164 186 W CA -0.163 57.036 57.345 -0.243 0.000 1.204 186 W CB 1.534 30.841 29.460 -0.256 0.000 1.213 186 W HN 0.469 nan 8.180 nan 0.000 0.539 187 D N 2.566 122.226 120.400 -1.233 0.000 2.966 187 D HA 0.176 4.814 4.640 -0.003 0.000 0.222 187 D C 0.076 175.554 176.300 -1.369 0.000 1.292 187 D CA -0.453 52.934 54.000 -1.023 0.000 0.907 187 D CB 2.237 42.737 40.800 -0.500 0.000 1.621 187 D HN 0.179 nan 8.370 nan 0.000 0.557 188 S N 2.198 117.317 115.700 -0.970 0.000 2.423 188 S HA -0.115 4.354 4.470 -0.003 0.000 0.231 188 S C 1.466 175.827 174.600 -0.399 0.000 1.014 188 S CA 0.929 58.734 58.200 -0.658 0.000 0.965 188 S CB -0.077 62.947 63.200 -0.294 0.000 0.785 188 S HN 0.609 nan 8.310 nan 0.000 0.495 189 R N 0.530 120.830 120.500 -0.334 0.000 2.334 189 R HA 0.359 4.698 4.340 -0.003 0.000 0.216 189 R C 1.416 177.609 176.300 -0.177 0.000 0.905 189 R CA 0.331 56.312 56.100 -0.198 0.000 1.064 189 R CB 0.064 30.276 30.300 -0.146 0.000 1.046 189 R HN 0.153 nan 8.270 nan 0.000 0.508 190 K N -0.630 119.617 120.400 -0.255 0.000 2.703 190 K HA 0.283 4.602 4.320 -0.003 0.000 0.196 190 K C 0.474 176.973 176.600 -0.168 0.000 1.457 190 K CA 0.452 56.634 56.287 -0.175 0.000 1.115 190 K CB 1.558 33.962 32.500 -0.159 0.000 1.661 190 K HN 0.245 nan 8.250 nan 0.000 0.552 191 G N 0.901 109.488 108.800 -0.356 0.000 2.295 191 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.195 191 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.195 191 G C -1.475 173.310 174.900 -0.193 0.000 1.269 191 G CA -0.918 44.055 45.100 -0.212 0.000 1.170 191 G HN 0.005 nan 8.290 nan 0.000 0.511 192 F N 0.632 120.722 119.950 0.234 0.000 2.394 192 F HA 0.730 5.256 4.527 -0.002 0.000 0.340 192 F C 0.574 176.409 175.800 0.060 0.000 1.105 192 F CA -0.291 57.838 58.000 0.215 0.000 1.124 192 F CB 1.490 40.601 39.000 0.185 0.000 1.145 192 F HN 0.282 nan 8.300 nan 0.000 0.505 193 I N 4.703 125.400 120.570 0.212 0.000 2.410 193 I HA 0.349 4.518 4.170 -0.003 0.000 0.286 193 I C -0.900 175.279 176.117 0.104 0.000 1.009 193 I CA -0.232 61.130 61.300 0.103 0.000 1.111 193 I CB 1.481 39.502 38.000 0.035 0.000 1.262 193 I HN 0.323 nan 8.210 nan 0.000 0.443 194 I N 5.563 126.175 120.570 0.071 0.000 2.405 194 I HA 0.254 4.422 4.170 -0.003 0.000 0.280 194 I C 0.212 176.344 176.117 0.025 0.000 1.027 194 I CA -0.151 61.178 61.300 0.048 0.000 1.161 194 I CB 1.350 39.367 38.000 0.029 0.000 1.300 194 I HN 0.587 nan 8.210 nan 0.000 0.463 195 S N 5.840 121.554 115.700 0.023 0.000 2.531 195 S HA 0.316 4.785 4.470 -0.003 0.000 0.279 195 S C 0.271 174.876 174.600 0.008 0.000 1.305 195 S CA -0.516 57.692 58.200 0.014 0.000 1.058 195 S CB 0.237 63.446 63.200 0.013 0.000 0.899 195 S HN 0.677 nan 8.310 nan 0.000 0.493 196 N N 0.358 119.061 118.700 0.006 0.000 2.590 196 N HA -0.126 4.612 4.740 -0.003 0.000 0.273 196 N C -0.004 175.503 175.510 -0.005 0.000 1.210 196 N CA 0.768 53.820 53.050 0.003 0.000 0.676 196 N CB -1.645 36.844 38.487 0.004 0.000 0.881 196 N HN 1.097 nan 8.380 nan 0.000 0.550 197 A N 1.011 123.828 122.820 -0.005 0.000 2.425 197 A HA 0.525 4.844 4.320 -0.003 0.000 0.242 197 A C 1.203 178.773 177.584 -0.023 0.000 1.077 197 A CA 0.800 52.827 52.037 -0.017 0.000 0.781 197 A CB 0.451 19.445 19.000 -0.010 0.000 1.020 197 A HN 0.662 nan 8.150 nan 0.000 0.494 198 T N -1.544 112.972 114.554 -0.064 0.000 2.844 198 T HA 0.475 4.823 4.350 -0.003 0.000 0.274 198 T C 0.879 175.537 174.700 -0.070 0.000 0.991 198 T CA 0.331 62.368 62.100 -0.106 0.000 0.983 198 T CB 0.295 68.990 68.868 -0.288 0.000 1.310 198 T HN 0.886 nan 8.240 nan 0.000 0.596 199 Y N 0.089 120.390 120.300 0.002 0.000 2.314 199 Y HA 0.277 4.825 4.550 -0.004 0.000 0.293 199 Y C 2.269 178.169 175.900 0.001 0.000 1.129 199 Y CA 0.581 58.683 58.100 0.004 0.000 1.201 199 Y CB -0.800 37.663 38.460 0.005 0.000 0.999 199 Y HN 0.505 nan 8.280 nan 0.000 0.541 200 K N 0.480 120.617 120.400 -0.439 0.000 2.160 200 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 200 K C 1.321 177.864 176.600 -0.096 0.000 1.047 200 K CA 1.967 58.108 56.287 -0.243 0.000 0.930 200 K CB -0.170 32.123 32.500 -0.345 0.000 0.720 200 K HN 0.368 nan 8.250 nan 0.000 0.450 201 E N 0.375 120.521 120.200 -0.090 0.000 2.502 201 E HA 0.067 4.415 4.350 -0.003 0.000 0.194 201 E C -0.153 176.443 176.600 -0.006 0.000 1.062 201 E CA 0.175 56.546 56.400 -0.048 0.000 0.867 201 E CB 0.099 29.766 29.700 -0.055 0.000 0.888 201 E HN 0.250 nan 8.360 nan 0.000 0.510 202 I N 0.670 121.256 120.570 0.027 0.000 2.416 202 I HA 0.425 4.594 4.170 -0.003 0.000 0.288 202 I C 0.971 177.121 176.117 0.055 0.000 1.051 202 I CA -0.075 61.255 61.300 0.049 0.000 1.375 202 I CB 0.839 38.886 38.000 0.079 0.000 1.407 202 I HN 0.114 nan 8.210 nan 0.000 0.516 203 G N 5.265 114.098 108.800 0.055 0.000 2.280 203 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.277 203 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.277 203 G C -1.515 173.422 174.900 0.062 0.000 1.288 203 G CA -0.962 44.175 45.100 0.062 0.000 1.075 203 G HN 0.633 nan 8.290 nan 0.000 0.480 204 L N 0.237 121.503 121.223 0.071 0.000 2.276 204 L HA 0.819 5.157 4.340 -0.003 0.000 0.286 204 L C -0.825 176.091 176.870 0.076 0.000 1.061 204 L CA -0.789 54.096 54.840 0.075 0.000 0.807 204 L CB 0.697 42.797 42.059 0.068 0.000 1.177 204 L HN 0.507 nan 8.230 nan 0.000 0.429 205 L N 4.724 126.001 121.223 0.091 0.000 2.333 205 L HA 0.566 4.904 4.340 -0.003 0.000 0.280 205 L C -0.236 176.712 176.870 0.130 0.000 1.004 205 L CA -0.061 54.819 54.840 0.067 0.000 0.820 205 L CB 2.114 44.179 42.059 0.011 0.000 1.247 205 L HN 0.541 nan 8.230 nan 0.000 0.416 206 T N 1.198 115.797 114.554 0.075 0.000 2.833 206 T HA 0.276 4.624 4.350 -0.003 0.000 0.297 206 T C -0.362 174.378 174.700 0.067 0.000 1.015 206 T CA -0.414 61.743 62.100 0.094 0.000 0.963 206 T CB 0.648 69.556 68.868 0.068 0.000 0.955 206 T HN 0.466 nan 8.240 nan 0.000 0.449 207 c N 4.033 122.706 118.600 0.121 0.000 2.627 207 c HA 0.263 4.831 4.570 -0.003 0.000 0.404 207 c C 0.984 175.171 174.090 0.161 0.000 1.340 207 c CA -0.449 55.974 56.329 0.158 0.000 1.758 207 c CB -1.109 41.544 42.510 0.238 0.000 2.501 207 c HN 0.769 nan 8.230 nan 0.000 0.588 208 E N 1.212 121.577 120.200 0.276 0.000 2.212 208 E HA 0.711 5.060 4.350 -0.003 0.000 0.268 208 E C -0.665 176.173 176.600 0.397 0.000 0.902 208 E CA -0.369 56.222 56.400 0.319 0.000 0.779 208 E CB 1.996 31.792 29.700 0.160 0.000 1.172 208 E HN 0.805 nan 8.360 nan 0.000 0.409 209 A N 1.759 124.829 122.820 0.415 0.000 2.517 209 A HA 0.527 4.845 4.320 -0.003 0.000 0.297 209 A C -0.955 176.775 177.584 0.244 0.000 1.050 209 A CA -0.717 51.455 52.037 0.225 0.000 0.694 209 A CB 1.823 20.810 19.000 -0.022 0.000 1.277 209 A HN 0.439 nan 8.150 nan 0.000 0.400 210 T N 1.828 116.473 114.554 0.152 0.000 2.788 210 T HA 0.538 4.886 4.350 -0.003 0.000 0.296 210 T C -0.704 174.093 174.700 0.161 0.000 1.009 210 T CA -0.304 61.888 62.100 0.153 0.000 0.949 210 T CB 0.882 69.796 68.868 0.078 0.000 0.946 210 T HN 0.575 nan 8.240 nan 0.000 0.453 211 V N 5.104 125.183 119.914 0.275 0.000 2.376 211 V HA 0.363 4.482 4.120 -0.003 0.000 0.287 211 V C 0.082 176.316 176.094 0.234 0.000 1.015 211 V CA -1.023 61.411 62.300 0.225 0.000 0.834 211 V CB 0.941 32.875 31.823 0.184 0.000 1.001 211 V HN 0.987 nan 8.190 nan 0.000 0.428 212 N N 4.321 123.105 118.700 0.139 0.000 2.754 212 N HA -0.217 4.521 4.740 -0.003 0.000 0.248 212 N C 1.214 176.797 175.510 0.122 0.000 1.093 212 N CA 1.442 54.566 53.050 0.122 0.000 0.699 212 N CB -1.158 37.410 38.487 0.135 0.000 1.016 212 N HN 1.441 nan 8.380 nan 0.000 0.552 213 G N -0.827 108.020 108.800 0.079 0.000 2.396 213 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.242 213 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.242 213 G C -0.038 174.844 174.900 -0.030 0.000 1.069 213 G CA 0.596 45.704 45.100 0.014 0.000 0.633 213 G HN 0.672 nan 8.290 nan 0.000 0.517 214 H N 0.594 119.641 119.070 -0.039 0.000 3.082 214 H HA 0.293 4.848 4.556 -0.002 0.000 0.275 214 H C 0.305 175.475 175.328 -0.262 0.000 1.032 214 H CA 0.175 56.105 56.048 -0.196 0.000 1.477 214 H CB 0.961 30.567 29.762 -0.260 0.000 1.520 214 H HN 0.313 nan 8.280 nan 0.000 0.521 215 L N 6.283 127.388 121.223 -0.197 0.000 2.313 215 L HA 0.138 4.476 4.340 -0.003 0.000 0.282 215 L C -1.116 175.631 176.870 -0.206 0.000 1.092 215 L CA -0.098 54.687 54.840 -0.093 0.000 0.831 215 L CB -0.046 41.977 42.059 -0.059 0.000 1.159 215 L HN 0.379 nan 8.230 nan 0.000 0.442 216 Y N 4.550 124.954 120.300 0.173 0.000 2.352 216 Y HA 0.541 5.089 4.550 -0.002 0.000 0.339 216 Y C -0.154 175.950 175.900 0.340 0.000 0.992 216 Y CA -0.784 57.463 58.100 0.245 0.000 1.100 216 Y CB 1.330 39.991 38.460 0.336 0.000 1.192 216 Y HN 0.481 nan 8.280 nan 0.000 0.458 217 K N 0.488 121.063 120.400 0.293 0.000 2.371 217 K HA 0.784 5.102 4.320 -0.003 0.000 0.251 217 K C -1.375 175.239 176.600 0.024 0.000 0.934 217 K CA -0.934 55.432 56.287 0.132 0.000 0.798 217 K CB 2.038 34.587 32.500 0.082 0.000 1.204 217 K HN 0.475 nan 8.250 nan 0.000 0.427 218 T N 2.075 116.478 114.554 -0.252 0.000 2.815 218 T HA 0.252 4.600 4.350 -0.003 0.000 0.289 218 T C -0.599 173.985 174.700 -0.194 0.000 1.000 218 T CA -0.992 60.954 62.100 -0.257 0.000 0.958 218 T CB 0.437 69.011 68.868 -0.490 0.000 0.944 218 T HN 0.638 nan 8.240 nan 0.000 0.442 219 N N 2.879 121.453 118.700 -0.209 0.000 2.514 219 N HA 0.322 5.060 4.740 -0.003 0.000 0.277 219 N C -1.389 173.897 175.510 -0.374 0.000 1.126 219 N CA -0.496 52.463 53.050 -0.153 0.000 0.978 219 N CB 1.169 39.612 38.487 -0.074 0.000 1.106 219 N HN 0.485 nan 8.380 nan 0.000 0.461 220 Y N 0.730 121.015 120.300 -0.025 0.000 2.346 220 Y HA 0.342 4.890 4.550 -0.003 0.000 0.332 220 Y C -0.315 175.581 175.900 -0.008 0.000 0.985 220 Y CA -0.774 57.316 58.100 -0.016 0.000 1.112 220 Y CB 1.903 40.360 38.460 -0.006 0.000 1.170 220 Y HN 0.406 nan 8.280 nan 0.000 0.447 221 L N 4.769 126.062 121.223 0.116 0.000 2.264 221 L HA 0.545 4.883 4.340 -0.003 0.000 0.289 221 L C -0.043 176.872 176.870 0.076 0.000 1.044 221 L CA -0.362 54.528 54.840 0.083 0.000 0.807 221 L CB 0.867 42.961 42.059 0.058 0.000 1.192 221 L HN 0.772 nan 8.230 nan 0.000 0.425 222 T N 0.313 114.897 114.554 0.051 0.000 2.859 222 T HA 0.649 4.997 4.350 -0.003 0.000 0.281 222 T C -0.579 174.127 174.700 0.010 0.000 1.005 222 T CA -0.620 61.468 62.100 -0.020 0.000 1.025 222 T CB 1.471 70.328 68.868 -0.019 0.000 0.977 222 T HN 0.752 nan 8.240 nan 0.000 0.458 223 H N 0.054 119.105 119.070 -0.032 0.000 2.980 223 H HA 0.776 5.330 4.556 -0.003 0.000 0.367 223 H C -0.513 174.795 175.328 -0.034 0.000 1.206 223 H CA -1.313 54.708 56.048 -0.045 0.000 1.126 223 H CB 1.319 31.024 29.762 -0.094 0.000 1.838 223 H HN 0.920 nan 8.280 nan 0.000 0.552 224 R N 0.709 121.322 120.500 0.189 0.000 2.923 224 R HA 0.513 4.851 4.340 -0.003 0.000 0.252 224 R C -0.956 175.460 176.300 0.194 0.000 1.130 224 R CA -1.324 54.868 56.100 0.153 0.000 1.043 224 R CB 0.815 31.167 30.300 0.087 0.000 1.205 224 R HN 0.542 nan 8.270 nan 0.000 0.495 225 Q N 1.168 121.052 119.800 0.140 0.000 2.361 225 Q HA 0.210 4.548 4.340 -0.003 0.000 0.276 225 Q C -0.450 175.586 176.000 0.060 0.000 1.022 225 Q CA 0.847 56.711 55.803 0.101 0.000 0.898 225 Q CB 0.724 29.515 28.738 0.088 0.000 1.246 225 Q HN 0.787 nan 8.270 nan 0.000 0.410 226 T N 0.000 114.575 114.554 0.034 0.000 3.816 226 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 226 T CA 0.000 62.110 62.100 0.017 0.000 1.349 226 T CB 0.000 68.879 68.868 0.019 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658