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 1gxp_1_A DATA FIRST_RESID 127 DATA SEQUENCE AVEEVIEMQG LSLDPTSHRV MAGEEPLEMG PTEFKLLHFF MTHPERVYSR DATA SEQUENCE EQLLNHVWGT NVYVEDRTVD VHIRRLRKAL EPGGHDRMVQ TVRGTGYRFS DATA SEQUENCE TRF 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 127 A HA 0.000 nan 4.320 nan 0.000 0.244 127 A C 0.000 177.705 177.584 0.202 0.000 1.274 127 A CA 0.000 52.249 52.037 0.353 0.000 0.836 127 A CB 0.000 19.143 19.000 0.239 0.000 0.831 128 V N 1.184 121.224 119.914 0.211 0.000 2.913 128 V HA 0.369 4.488 4.120 -0.001 0.000 0.193 128 V C 1.572 177.719 176.094 0.088 0.000 1.208 128 V CA 0.956 63.327 62.300 0.120 0.000 1.335 128 V CB -0.026 31.860 31.823 0.104 0.000 1.011 128 V HN 0.764 nan 8.190 nan 0.000 0.493 129 E N -1.049 119.193 120.200 0.070 0.000 3.935 129 E HA 0.227 4.577 4.350 -0.001 0.000 0.244 129 E C 0.535 177.153 176.600 0.031 0.000 1.295 129 E CA -0.214 56.214 56.400 0.046 0.000 1.728 129 E CB 0.089 29.811 29.700 0.035 0.000 1.750 129 E HN 0.500 nan 8.360 nan 0.000 0.721 130 E N 1.404 121.618 120.200 0.024 0.000 2.416 130 E HA 0.199 4.548 4.350 -0.001 0.000 0.254 130 E C -0.221 176.378 176.600 -0.002 0.000 1.241 130 E CA -0.096 56.310 56.400 0.010 0.000 0.969 130 E CB 0.954 30.659 29.700 0.008 0.000 0.999 130 E HN -0.155 nan 8.360 nan 0.000 0.481 131 V N 1.692 121.599 119.914 -0.012 0.000 2.743 131 V HA 0.146 4.265 4.120 -0.001 0.000 0.301 131 V C -0.105 175.968 176.094 -0.035 0.000 1.057 131 V CA -0.397 61.884 62.300 -0.030 0.000 1.006 131 V CB 1.141 32.949 31.823 -0.024 0.000 1.024 131 V HN 0.383 nan 8.190 nan 0.000 0.473 132 I N 3.497 124.031 120.570 -0.061 0.000 2.321 132 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 132 I C 0.136 176.227 176.117 -0.043 0.000 0.998 132 I CA 0.122 61.390 61.300 -0.053 0.000 1.227 132 I CB 1.075 39.024 38.000 -0.085 0.000 1.368 132 I HN 0.489 nan 8.210 nan 0.000 0.466 133 E N 7.883 128.073 120.200 -0.016 0.000 2.191 133 E HA 0.662 5.012 4.350 -0.001 0.000 0.263 133 E C -1.307 175.307 176.600 0.023 0.000 0.881 133 E CA -0.549 55.849 56.400 -0.003 0.000 0.757 133 E CB 1.738 31.438 29.700 0.000 0.000 1.147 133 E HN 0.501 nan 8.360 nan 0.000 0.414 134 M N 2.569 122.193 119.600 0.041 0.000 2.325 134 M HA 0.114 4.593 4.480 -0.001 0.000 0.285 134 M C -0.482 175.887 176.300 0.115 0.000 1.119 134 M CA -0.705 54.642 55.300 0.079 0.000 0.959 134 M CB 2.146 34.827 32.600 0.135 0.000 1.737 134 M HN 0.238 nan 8.290 nan 0.000 0.486 135 Q N 1.435 121.307 119.800 0.120 0.000 2.358 135 Q HA -0.206 4.133 4.340 -0.001 0.000 0.318 135 Q C 0.928 177.114 176.000 0.310 0.000 1.243 135 Q CA 2.155 58.071 55.803 0.189 0.000 0.949 135 Q CB -1.434 27.450 28.738 0.242 0.000 1.224 135 Q HN 1.225 nan 8.270 nan 0.000 0.473 136 G N -2.362 106.550 108.800 0.187 0.000 2.205 136 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.261 136 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.261 136 G C -0.190 174.716 174.900 0.011 0.000 0.980 136 G CA 0.100 45.308 45.100 0.180 0.000 0.632 136 G HN 0.554 nan 8.290 nan 0.000 0.533 137 L N 2.087 123.212 121.223 -0.164 0.000 2.325 137 L HA 0.811 5.151 4.340 -0.001 0.000 0.279 137 L C 0.302 177.083 176.870 -0.148 0.000 1.054 137 L CA 0.041 54.639 54.840 -0.403 0.000 0.804 137 L CB 1.873 43.615 42.059 -0.529 0.000 1.200 137 L HN 0.829 nan 8.230 nan 0.000 0.436 138 S N 5.015 120.631 115.700 -0.139 0.000 2.546 138 S HA 0.653 5.122 4.470 -0.001 0.000 0.272 138 S C -1.210 173.317 174.600 -0.121 0.000 1.140 138 S CA -0.821 57.320 58.200 -0.098 0.000 0.920 138 S CB 1.288 64.453 63.200 -0.059 0.000 1.083 138 S HN 0.851 nan 8.310 nan 0.000 0.476 139 L N 2.363 123.494 121.223 -0.152 0.000 2.349 139 L HA 0.676 5.016 4.340 -0.001 0.000 0.278 139 L C -1.564 175.206 176.870 -0.166 0.000 0.996 139 L CA -0.276 54.432 54.840 -0.220 0.000 0.825 139 L CB 1.479 43.296 42.059 -0.402 0.000 1.243 139 L HN 0.858 nan 8.230 nan 0.000 0.412 140 D N 6.353 126.699 120.400 -0.090 0.000 2.460 140 D HA 0.379 5.018 4.640 -0.001 0.000 0.232 140 D C -2.050 174.245 176.300 -0.009 0.000 1.079 140 D CA -2.269 51.705 54.000 -0.043 0.000 0.864 140 D CB 2.121 42.918 40.800 -0.005 0.000 1.048 140 D HN 0.242 nan 8.370 nan 0.000 0.523 141 P HA -0.131 nan 4.420 nan 0.000 0.215 141 P C 1.368 178.717 177.300 0.083 0.000 1.157 141 P CA 1.278 64.389 63.100 0.019 0.000 0.868 141 P CB 0.273 31.985 31.700 0.020 0.000 0.788 142 T N -0.133 114.453 114.554 0.053 0.000 2.592 142 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 142 T C 1.917 176.652 174.700 0.058 0.000 1.060 142 T CA 2.611 64.741 62.100 0.049 0.000 1.167 142 T CB -1.059 67.827 68.868 0.030 0.000 0.863 142 T HN 0.291 nan 8.240 nan 0.000 0.431 143 S N -0.335 115.400 115.700 0.059 0.000 2.470 143 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 143 S C 0.854 175.528 174.600 0.123 0.000 1.006 143 S CA 0.687 58.925 58.200 0.063 0.000 0.934 143 S CB -0.368 62.860 63.200 0.046 0.000 0.778 143 S HN 0.665 nan 8.310 nan 0.000 0.517 144 H N 0.954 120.026 119.070 0.004 0.000 2.880 144 H HA -0.110 4.445 4.556 -0.000 0.000 0.304 144 H C -0.135 175.220 175.328 0.045 0.000 1.259 144 H CA 0.988 57.003 56.048 -0.055 0.000 1.153 144 H CB -1.166 28.439 29.762 -0.261 0.000 1.395 144 H HN 0.585 nan 8.280 nan 0.000 0.420 145 R N -0.079 120.530 120.500 0.182 0.000 2.807 145 R HA 0.650 4.989 4.340 -0.001 0.000 0.276 145 R C -0.966 175.409 176.300 0.125 0.000 0.979 145 R CA -0.727 55.472 56.100 0.165 0.000 0.928 145 R CB 2.108 32.458 30.300 0.085 0.000 1.191 145 R HN 0.018 nan 8.270 nan 0.000 0.471 146 V N 4.609 124.580 119.914 0.094 0.000 2.487 146 V HA 0.498 4.618 4.120 -0.001 0.000 0.298 146 V C -0.403 175.690 176.094 -0.002 0.000 1.028 146 V CA -0.516 61.784 62.300 0.001 0.000 0.860 146 V CB 1.712 33.525 31.823 -0.018 0.000 0.991 146 V HN 0.719 nan 8.190 nan 0.000 0.427 147 M N 3.898 123.479 119.600 -0.032 0.000 2.327 147 M HA 0.677 5.156 4.480 -0.001 0.000 0.298 147 M C -0.384 175.886 176.300 -0.049 0.000 1.065 147 M CA -0.571 54.717 55.300 -0.020 0.000 0.916 147 M CB 2.378 34.975 32.600 -0.004 0.000 1.630 147 M HN 0.622 nan 8.290 nan 0.000 0.442 148 A N 2.515 125.326 122.820 -0.014 0.000 2.294 148 A HA 0.708 5.028 4.320 -0.001 0.000 0.316 148 A C 0.883 178.508 177.584 0.067 0.000 1.359 148 A CA 0.528 52.575 52.037 0.016 0.000 0.956 148 A CB -0.455 18.627 19.000 0.135 0.000 1.155 148 A HN 1.177 nan 8.150 nan 0.000 0.544 149 G N 2.864 111.700 108.800 0.062 0.000 2.889 149 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.308 149 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.308 149 G C 0.770 175.690 174.900 0.033 0.000 1.248 149 G CA 1.078 46.214 45.100 0.060 0.000 0.982 149 G HN 1.241 nan 8.290 nan 0.000 0.571 150 E N 0.505 120.724 120.200 0.033 0.000 2.474 150 E HA 0.318 4.668 4.350 -0.001 0.000 0.215 150 E C 0.905 177.520 176.600 0.024 0.000 0.867 150 E CA 0.367 56.781 56.400 0.023 0.000 1.135 150 E CB 0.316 30.029 29.700 0.021 0.000 1.147 150 E HN 0.611 nan 8.360 nan 0.000 0.534 151 E N 3.831 124.049 120.200 0.031 0.000 2.417 151 E HA 0.084 4.434 4.350 -0.001 0.000 0.261 151 E C -1.962 174.655 176.600 0.029 0.000 1.000 151 E CA -2.100 54.319 56.400 0.031 0.000 0.919 151 E CB 0.618 30.341 29.700 0.037 0.000 0.955 151 E HN 0.011 nan 8.360 nan 0.000 0.455 152 P HA 0.072 nan 4.420 nan 0.000 0.274 152 P C -0.827 176.494 177.300 0.036 0.000 1.237 152 P CA 0.080 63.198 63.100 0.030 0.000 0.793 152 P CB 0.741 32.459 31.700 0.030 0.000 0.977 153 L N 1.777 123.024 121.223 0.041 0.000 2.356 153 L HA 0.395 4.735 4.340 -0.001 0.000 0.277 153 L C 0.574 177.481 176.870 0.061 0.000 0.996 153 L CA -0.819 54.049 54.840 0.047 0.000 0.822 153 L CB 1.782 43.866 42.059 0.041 0.000 1.256 153 L HN 0.232 nan 8.230 nan 0.000 0.413 154 E N 5.206 125.440 120.200 0.057 0.000 2.283 154 E HA 0.731 5.080 4.350 -0.001 0.000 0.271 154 E C -0.457 176.186 176.600 0.072 0.000 1.031 154 E CA -0.309 56.128 56.400 0.062 0.000 0.868 154 E CB 2.255 31.982 29.700 0.045 0.000 1.094 154 E HN 0.608 nan 8.360 nan 0.000 0.401 155 M N -1.797 117.854 119.600 0.086 0.000 2.635 155 M HA 0.408 4.887 4.480 -0.001 0.000 0.283 155 M C -0.098 176.266 176.300 0.106 0.000 1.014 155 M CA -0.835 54.522 55.300 0.095 0.000 0.850 155 M CB 0.658 33.326 32.600 0.114 0.000 1.798 155 M HN 0.398 nan 8.290 nan 0.000 0.552 156 G N 1.785 110.640 108.800 0.091 0.000 2.785 156 G HA2 0.381 4.341 3.960 -0.001 0.000 0.256 156 G HA3 0.381 4.341 3.960 -0.001 0.000 0.256 156 G C -1.613 173.349 174.900 0.103 0.000 1.248 156 G CA -0.428 44.721 45.100 0.081 0.000 0.914 156 G HN 0.684 nan 8.290 nan 0.000 0.580 157 P HA -0.098 nan 4.420 nan 0.000 0.216 157 P C 1.767 179.102 177.300 0.059 0.000 1.153 157 P CA 1.792 64.919 63.100 0.045 0.000 0.848 157 P CB -0.051 31.633 31.700 -0.026 0.000 0.787 158 T N 0.721 115.264 114.554 -0.018 0.000 2.643 158 T HA -0.133 4.216 4.350 -0.001 0.000 0.264 158 T C 1.738 176.419 174.700 -0.032 0.000 1.045 158 T CA 1.696 63.693 62.100 -0.172 0.000 1.155 158 T CB -0.865 67.798 68.868 -0.341 0.000 0.863 158 T HN 0.156 nan 8.240 nan 0.000 0.420 159 E N 0.642 120.919 120.200 0.129 0.000 2.187 159 E HA -0.145 4.204 4.350 -0.001 0.000 0.199 159 E C 1.618 178.285 176.600 0.113 0.000 1.004 159 E CA 1.030 57.525 56.400 0.158 0.000 0.813 159 E CB -0.480 29.324 29.700 0.174 0.000 0.736 159 E HN 0.603 nan 8.360 nan 0.000 0.468 160 F N 1.008 120.951 119.950 -0.012 0.000 2.163 160 F HA -0.080 4.446 4.527 -0.000 0.000 0.297 160 F C 1.816 177.587 175.800 -0.049 0.000 1.094 160 F CA 1.196 59.167 58.000 -0.048 0.000 1.290 160 F CB 0.157 39.113 39.000 -0.073 0.000 1.017 160 F HN -0.166 nan 8.300 nan 0.000 0.483 161 K N 0.533 121.080 120.400 0.245 0.000 2.057 161 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 161 K C 2.154 178.733 176.600 -0.035 0.000 1.049 161 K CA 1.587 57.948 56.287 0.124 0.000 0.931 161 K CB -0.477 32.004 32.500 -0.032 0.000 0.714 161 K HN 0.360 nan 8.250 nan 0.000 0.440 162 L N 0.854 122.017 121.223 -0.100 0.000 1.970 162 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 162 L C 2.416 179.229 176.870 -0.095 0.000 1.071 162 L CA 1.060 55.812 54.840 -0.147 0.000 0.751 162 L CB -0.333 41.688 42.059 -0.063 0.000 0.889 162 L HN 0.201 nan 8.230 nan 0.000 0.432 163 L N -0.545 120.652 121.223 -0.043 0.000 2.081 163 L HA -0.327 4.012 4.340 -0.001 0.000 0.212 163 L C 2.444 179.192 176.870 -0.203 0.000 1.080 163 L CA 1.999 56.771 54.840 -0.113 0.000 0.754 163 L CB -0.807 41.117 42.059 -0.225 0.000 0.893 163 L HN 0.344 nan 8.230 nan 0.000 0.433 164 H N -2.304 116.550 119.070 -0.361 0.000 2.423 164 H HA -0.212 4.344 4.556 -0.001 0.000 0.297 164 H C 2.071 177.339 175.328 -0.100 0.000 1.075 164 H CA 1.359 57.224 56.048 -0.305 0.000 1.342 164 H CB 0.009 29.609 29.762 -0.270 0.000 1.395 164 H HN 0.481 nan 8.280 nan 0.000 0.530 165 F N 0.177 120.046 119.950 -0.135 0.000 2.098 165 F HA -0.173 4.354 4.527 0.001 0.000 0.294 165 F C 1.730 177.548 175.800 0.029 0.000 1.107 165 F CA 0.936 58.851 58.000 -0.142 0.000 1.234 165 F CB -0.426 38.353 39.000 -0.368 0.000 1.002 165 F HN 0.036 nan 8.300 nan 0.000 0.472 166 F N 0.870 120.731 119.950 -0.148 0.000 2.063 166 F HA -0.324 4.203 4.527 -0.001 0.000 0.298 166 F C 2.445 178.038 175.800 -0.346 0.000 1.109 166 F CA 1.944 59.806 58.000 -0.230 0.000 1.212 166 F CB -1.246 37.571 39.000 -0.304 0.000 0.973 166 F HN 0.021 nan 8.300 nan 0.000 0.480 167 M N -0.679 118.734 119.600 -0.311 0.000 2.358 167 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 167 M C 1.743 177.981 176.300 -0.103 0.000 1.064 167 M CA 1.900 57.052 55.300 -0.247 0.000 1.093 167 M CB -0.532 31.893 32.600 -0.291 0.000 1.401 167 M HN 0.252 nan 8.290 nan 0.000 0.440 168 T N -4.202 110.258 114.554 -0.157 0.000 3.065 168 T HA 0.018 4.368 4.350 -0.001 0.000 0.252 168 T C 0.165 174.447 174.700 -0.697 0.000 1.099 168 T CA 0.395 62.292 62.100 -0.339 0.000 1.063 168 T CB -0.264 68.399 68.868 -0.343 0.000 0.948 168 T HN 0.374 nan 8.240 nan 0.000 0.506 169 H N 2.126 121.044 119.070 -0.253 0.000 2.379 169 H HA 0.418 4.974 4.556 0.000 0.000 0.229 169 H C -2.771 172.604 175.328 0.079 0.000 1.423 169 H CA -1.962 53.988 56.048 -0.163 0.000 1.375 169 H CB 0.755 30.215 29.762 -0.502 0.000 1.592 169 H HN 0.306 nan 8.280 nan 0.000 0.507 170 P HA 0.095 nan 4.420 nan 0.000 0.278 170 P C -0.120 177.264 177.300 0.141 0.000 1.266 170 P CA -0.304 62.945 63.100 0.248 0.000 0.807 170 P CB 1.168 33.014 31.700 0.243 0.000 1.094 171 E N -1.704 118.553 120.200 0.096 0.000 2.328 171 E HA -0.246 4.103 4.350 -0.001 0.000 0.233 171 E C 0.019 176.630 176.600 0.018 0.000 1.219 171 E CA 1.044 57.460 56.400 0.026 0.000 0.717 171 E CB -1.799 27.901 29.700 -0.001 0.000 1.210 171 E HN 0.562 nan 8.360 nan 0.000 0.381 172 R N -0.163 120.358 120.500 0.035 0.000 2.549 172 R HA 0.372 4.711 4.340 -0.001 0.000 0.291 172 R C -0.952 175.247 176.300 -0.169 0.000 1.164 172 R CA -0.500 55.548 56.100 -0.087 0.000 0.973 172 R CB 1.600 31.845 30.300 -0.092 0.000 1.210 172 R HN 0.020 nan 8.270 nan 0.000 0.422 173 V N 5.450 125.262 119.914 -0.170 0.000 2.715 173 V HA 0.324 4.444 4.120 -0.001 0.000 0.299 173 V C -1.130 174.810 176.094 -0.256 0.000 1.054 173 V CA 0.477 62.727 62.300 -0.083 0.000 1.077 173 V CB 0.627 32.433 31.823 -0.028 0.000 0.972 173 V HN 0.674 nan 8.190 nan 0.000 0.484 174 Y N 3.612 124.055 120.300 0.238 0.000 2.499 174 Y HA 0.529 5.079 4.550 -0.001 0.000 0.347 174 Y C 0.508 176.526 175.900 0.198 0.000 0.987 174 Y CA -0.628 57.599 58.100 0.211 0.000 1.044 174 Y CB 2.246 40.866 38.460 0.265 0.000 1.245 174 Y HN 0.734 nan 8.280 nan 0.000 0.461 175 S N 1.187 117.066 115.700 0.297 0.000 2.632 175 S HA 0.396 4.866 4.470 -0.001 0.000 0.271 175 S C 0.859 175.585 174.600 0.209 0.000 1.260 175 S CA -0.868 57.451 58.200 0.198 0.000 1.010 175 S CB 1.598 64.871 63.200 0.121 0.000 0.965 175 S HN 0.806 nan 8.310 nan 0.000 0.534 176 R N 0.901 121.510 120.500 0.183 0.000 2.113 176 R HA -0.184 4.156 4.340 -0.001 0.000 0.244 176 R C 2.342 178.653 176.300 0.019 0.000 1.142 176 R CA 2.005 58.185 56.100 0.133 0.000 0.953 176 R CB -0.509 29.858 30.300 0.111 0.000 0.860 176 R HN 0.905 nan 8.270 nan 0.000 0.438 177 E N 0.922 121.133 120.200 0.018 0.000 2.070 177 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 177 E C 1.996 178.595 176.600 -0.002 0.000 1.004 177 E CA 1.652 58.041 56.400 -0.019 0.000 0.805 177 E CB 0.074 29.773 29.700 -0.001 0.000 0.744 177 E HN 0.447 nan 8.360 nan 0.000 0.451 178 Q N 0.051 119.895 119.800 0.075 0.000 2.124 178 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 178 Q C 2.479 178.506 176.000 0.045 0.000 0.977 178 Q CA 1.169 57.053 55.803 0.135 0.000 0.850 178 Q CB -0.107 28.788 28.738 0.262 0.000 0.901 178 Q HN 0.367 nan 8.270 nan 0.000 0.429 179 L N 0.419 121.610 121.223 -0.053 0.000 2.083 179 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 179 L C 2.317 179.134 176.870 -0.090 0.000 1.083 179 L CA 0.938 55.665 54.840 -0.189 0.000 0.752 179 L CB -0.498 41.512 42.059 -0.081 0.000 0.899 179 L HN 0.262 nan 8.230 nan 0.000 0.433 180 L N -0.386 120.755 121.223 -0.137 0.000 1.989 180 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 180 L C 2.308 179.173 176.870 -0.009 0.000 1.071 180 L CA 1.613 56.343 54.840 -0.183 0.000 0.749 180 L CB -0.698 41.175 42.059 -0.309 0.000 0.890 180 L HN 0.315 nan 8.230 nan 0.000 0.431 181 N N -0.900 117.759 118.700 -0.069 0.000 2.069 181 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 181 N C 1.784 177.162 175.510 -0.220 0.000 1.031 181 N CA 1.392 54.367 53.050 -0.124 0.000 0.852 181 N CB -0.252 38.133 38.487 -0.170 0.000 1.018 181 N HN 0.378 nan 8.380 nan 0.000 0.423 182 H N -1.157 117.708 119.070 -0.341 0.000 2.372 182 H HA 0.109 4.664 4.556 -0.001 0.000 0.301 182 H C 1.885 176.938 175.328 -0.459 0.000 1.065 182 H CA 1.107 56.819 56.048 -0.560 0.000 1.364 182 H CB -0.086 28.890 29.762 -1.309 0.000 1.406 182 H HN -0.027 nan 8.280 nan 0.000 0.521 183 V N -0.659 119.127 119.914 -0.212 0.000 2.300 183 V HA -0.167 3.952 4.120 -0.001 0.000 0.241 183 V C 1.836 177.886 176.094 -0.073 0.000 1.034 183 V CA 1.139 63.349 62.300 -0.151 0.000 1.021 183 V CB -0.397 31.375 31.823 -0.085 0.000 0.662 183 V HN 0.593 nan 8.190 nan 0.000 0.458 184 W N 0.068 121.259 121.300 -0.181 0.000 2.937 184 W HA 0.201 4.860 4.660 -0.001 0.000 0.245 184 W C 1.824 178.291 176.519 -0.086 0.000 1.306 184 W CA 0.776 58.053 57.345 -0.114 0.000 1.470 184 W CB -0.103 29.306 29.460 -0.085 0.000 1.132 184 W HN 0.587 nan 8.180 nan 0.000 0.675 185 G N 0.943 109.793 108.800 0.083 0.000 2.184 185 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.264 185 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.264 185 G C 0.173 175.086 174.900 0.022 0.000 0.975 185 G CA 0.959 46.062 45.100 0.005 0.000 0.642 185 G HN 0.255 nan 8.290 nan 0.000 0.536 186 T N -1.272 113.321 114.554 0.066 0.000 3.401 186 T HA 0.353 4.702 4.350 -0.001 0.000 0.405 186 T C 0.206 174.907 174.700 0.003 0.000 1.688 186 T CA 0.527 62.642 62.100 0.025 0.000 1.143 186 T CB 0.541 69.447 68.868 0.062 0.000 1.526 186 T HN 0.400 nan 8.240 nan 0.000 0.472 187 N N 3.304 121.959 118.700 -0.074 0.000 2.461 187 N HA -0.001 4.739 4.740 -0.001 0.000 0.188 187 N C 1.439 176.857 175.510 -0.152 0.000 1.134 187 N CA 0.558 53.536 53.050 -0.121 0.000 0.878 187 N CB 0.153 38.574 38.487 -0.110 0.000 0.972 187 N HN 0.428 nan 8.380 nan 0.000 0.456 188 V N 0.312 120.102 119.914 -0.206 0.000 2.548 188 V HA -0.128 3.991 4.120 -0.001 0.000 0.249 188 V C 1.098 176.908 176.094 -0.473 0.000 1.055 188 V CA 1.307 63.369 62.300 -0.397 0.000 1.065 188 V CB -0.701 30.750 31.823 -0.621 0.000 0.681 188 V HN 0.296 nan 8.190 nan 0.000 0.462 189 Y N -1.441 118.841 120.300 -0.031 0.000 2.481 189 Y HA 0.387 4.936 4.550 -0.001 0.000 0.258 189 Y C 0.829 176.707 175.900 -0.038 0.000 1.103 189 Y CA -0.182 57.909 58.100 -0.015 0.000 1.287 189 Y CB 0.304 38.778 38.460 0.024 0.000 1.108 189 Y HN -0.025 nan 8.280 nan 0.000 0.529 190 V N 0.455 120.378 119.914 0.016 0.000 2.881 190 V HA 0.304 4.423 4.120 -0.001 0.000 0.316 190 V C -0.569 175.444 176.094 -0.135 0.000 1.070 190 V CA -1.164 61.082 62.300 -0.089 0.000 0.976 190 V CB 2.120 33.762 31.823 -0.301 0.000 1.038 190 V HN -0.050 nan 8.190 nan 0.000 0.446 191 E N 1.511 121.646 120.200 -0.108 0.000 2.146 191 E HA 0.223 4.573 4.350 -0.001 0.000 0.282 191 E C 0.545 177.079 176.600 -0.109 0.000 0.989 191 E CA -0.253 56.095 56.400 -0.087 0.000 0.799 191 E CB 0.975 30.652 29.700 -0.037 0.000 1.088 191 E HN 0.607 nan 8.360 nan 0.000 0.397 192 D N 3.623 123.960 120.400 -0.106 0.000 3.000 192 D HA -0.295 4.345 4.640 -0.001 0.000 0.196 192 D C 1.099 177.373 176.300 -0.042 0.000 1.110 192 D CA 1.471 55.421 54.000 -0.084 0.000 0.873 192 D CB 0.096 40.875 40.800 -0.035 0.000 0.948 192 D HN 0.456 nan 8.370 nan 0.000 0.496 193 R N 0.034 120.531 120.500 -0.005 0.000 2.341 193 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 193 R C 1.970 178.295 176.300 0.041 0.000 1.082 193 R CA 0.464 56.587 56.100 0.038 0.000 1.017 193 R CB -0.894 29.430 30.300 0.040 0.000 0.860 193 R HN 0.299 nan 8.270 nan 0.000 0.473 194 T N 0.372 114.924 114.554 -0.004 0.000 2.915 194 T HA -0.035 4.314 4.350 -0.001 0.000 0.269 194 T C 1.959 176.722 174.700 0.105 0.000 1.071 194 T CA 0.786 62.914 62.100 0.047 0.000 1.132 194 T CB 0.045 68.906 68.868 -0.012 0.000 0.878 194 T HN -0.017 nan 8.240 nan 0.000 0.479 195 V N 2.005 121.916 119.914 -0.005 0.000 2.427 195 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 195 V C 2.272 178.410 176.094 0.074 0.000 1.051 195 V CA 1.574 63.895 62.300 0.035 0.000 1.048 195 V CB -0.590 31.232 31.823 -0.003 0.000 0.666 195 V HN 0.394 nan 8.190 nan 0.000 0.456 196 D N 0.428 120.888 120.400 0.100 0.000 2.092 196 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 196 D C 2.212 178.550 176.300 0.063 0.000 0.994 196 D CA 1.482 55.543 54.000 0.102 0.000 0.828 196 D CB -0.695 40.212 40.800 0.180 0.000 0.963 196 D HN 0.288 nan 8.370 nan 0.000 0.450 197 V N 1.141 121.103 119.914 0.080 0.000 2.252 197 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 197 V C 2.350 178.441 176.094 -0.004 0.000 1.056 197 V CA 1.813 64.131 62.300 0.031 0.000 1.022 197 V CB -0.549 31.284 31.823 0.017 0.000 0.641 197 V HN 0.383 nan 8.190 nan 0.000 0.445 198 H N -1.049 118.079 119.070 0.097 0.000 2.357 198 H HA -0.068 4.487 4.556 -0.001 0.000 0.301 198 H C 2.432 177.810 175.328 0.084 0.000 1.082 198 H CA 1.750 57.874 56.048 0.127 0.000 1.342 198 H CB -0.030 29.882 29.762 0.251 0.000 1.389 198 H HN 0.270 nan 8.280 nan 0.000 0.511 199 I N 0.903 121.544 120.570 0.117 0.000 2.264 199 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 199 I C 2.706 178.849 176.117 0.042 0.000 1.111 199 I CA 1.166 62.476 61.300 0.017 0.000 1.382 199 I CB -0.661 37.124 38.000 -0.359 0.000 1.060 199 I HN 0.216 nan 8.210 nan 0.000 0.418 200 R N 1.274 121.793 120.500 0.033 0.000 2.066 200 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 200 R C 2.435 178.757 176.300 0.038 0.000 1.131 200 R CA 1.407 57.530 56.100 0.038 0.000 0.955 200 R CB -0.215 30.104 30.300 0.031 0.000 0.851 200 R HN 0.203 nan 8.270 nan 0.000 0.432 201 R N 0.147 120.660 120.500 0.021 0.000 2.120 201 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 201 R C 2.270 178.607 176.300 0.062 0.000 1.123 201 R CA 1.296 57.407 56.100 0.019 0.000 0.975 201 R CB -0.498 29.780 30.300 -0.036 0.000 0.866 201 R HN 0.226 nan 8.270 nan 0.000 0.446 202 L N 1.100 122.382 121.223 0.098 0.000 2.093 202 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 202 L C 2.106 179.038 176.870 0.102 0.000 1.085 202 L CA 1.677 56.590 54.840 0.121 0.000 0.755 202 L CB -0.270 41.894 42.059 0.174 0.000 0.904 202 L HN -0.036 nan 8.230 nan 0.000 0.435 203 R N -0.267 120.286 120.500 0.089 0.000 2.070 203 R HA -0.208 4.132 4.340 -0.001 0.000 0.233 203 R C 2.377 178.712 176.300 0.059 0.000 1.137 203 R CA 1.890 58.034 56.100 0.074 0.000 0.945 203 R CB -0.415 29.921 30.300 0.059 0.000 0.845 203 R HN 0.333 nan 8.270 nan 0.000 0.430 204 K N 0.305 120.734 120.400 0.048 0.000 2.218 204 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 204 K C 1.689 178.316 176.600 0.046 0.000 1.046 204 K CA 1.576 57.886 56.287 0.039 0.000 0.933 204 K CB -0.040 32.478 32.500 0.030 0.000 0.728 204 K HN 0.207 nan 8.250 nan 0.000 0.454 205 A N 0.339 123.193 122.820 0.058 0.000 2.169 205 A HA 0.092 4.412 4.320 -0.001 0.000 0.212 205 A C 1.626 179.254 177.584 0.073 0.000 1.153 205 A CA 0.464 52.539 52.037 0.063 0.000 0.756 205 A CB 0.007 19.049 19.000 0.070 0.000 0.813 205 A HN 0.312 nan 8.150 nan 0.000 0.471 206 L N -0.950 120.324 121.223 0.085 0.000 2.693 206 L HA 0.106 4.446 4.340 -0.001 0.000 0.235 206 L C 1.734 178.668 176.870 0.106 0.000 1.127 206 L CA 0.066 54.975 54.840 0.115 0.000 0.914 206 L CB -0.072 42.075 42.059 0.148 0.000 1.193 206 L HN 0.435 nan 8.230 nan 0.000 0.502 207 E N 0.985 121.223 120.200 0.064 0.000 2.017 207 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 207 E C -0.620 176.000 176.600 0.033 0.000 0.997 207 E CA 1.011 57.430 56.400 0.033 0.000 0.804 207 E CB -1.057 28.655 29.700 0.020 0.000 0.757 207 E HN 0.338 nan 8.360 nan 0.000 0.448 208 P HA -0.231 nan 4.420 nan 0.000 0.222 208 P C 1.200 178.531 177.300 0.052 0.000 1.157 208 P CA 2.135 65.261 63.100 0.044 0.000 0.905 208 P CB -0.207 31.525 31.700 0.053 0.000 0.792 209 G N -3.195 105.671 108.800 0.111 0.000 3.042 209 G HA2 0.314 4.273 3.960 -0.001 0.000 0.212 209 G HA3 0.314 4.273 3.960 -0.001 0.000 0.212 209 G C 1.048 175.902 174.900 -0.077 0.000 1.166 209 G CA 0.434 45.610 45.100 0.127 0.000 0.767 209 G HN 0.478 nan 8.290 nan 0.000 0.546 210 G N -0.161 108.600 108.800 -0.066 0.000 2.184 210 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 210 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 210 G C 0.697 175.455 174.900 -0.236 0.000 0.975 210 G CA 0.713 45.709 45.100 -0.173 0.000 0.642 210 G HN 0.631 nan 8.290 nan 0.000 0.536 211 H N 1.005 120.063 119.070 -0.021 0.000 2.556 211 H HA 0.148 4.703 4.556 -0.001 0.000 0.268 211 H C 2.103 177.430 175.328 -0.002 0.000 0.996 211 H CA 1.005 57.053 56.048 -0.001 0.000 1.157 211 H CB 0.208 30.012 29.762 0.069 0.000 1.355 211 H HN 0.585 nan 8.280 nan 0.000 0.597 212 D N 0.464 120.898 120.400 0.057 0.000 2.378 212 D HA -0.145 4.495 4.640 -0.001 0.000 0.222 212 D C 1.659 177.946 176.300 -0.023 0.000 0.980 212 D CA 0.422 54.447 54.000 0.041 0.000 0.907 212 D CB -0.122 40.691 40.800 0.021 0.000 0.899 212 D HN 0.314 nan 8.370 nan 0.000 0.527 213 R N -0.502 119.930 120.500 -0.115 0.000 2.189 213 R HA 0.133 4.473 4.340 -0.001 0.000 0.218 213 R C 1.967 178.184 176.300 -0.139 0.000 1.074 213 R CA 0.767 56.736 56.100 -0.218 0.000 0.991 213 R CB -0.158 29.807 30.300 -0.558 0.000 0.883 213 R HN 0.283 nan 8.270 nan 0.000 0.457 214 M N -0.043 119.495 119.600 -0.104 0.000 2.558 214 M HA 0.012 4.492 4.480 -0.001 0.000 0.255 214 M C 0.229 176.320 176.300 -0.348 0.000 1.113 214 M CA 0.549 55.673 55.300 -0.294 0.000 1.097 214 M CB 0.724 32.983 32.600 -0.568 0.000 1.426 214 M HN -0.217 nan 8.290 nan 0.000 0.488 215 V N 2.410 122.270 119.914 -0.091 0.000 2.299 215 V HA 0.111 4.230 4.120 -0.001 0.000 0.255 215 V C -0.242 175.854 176.094 0.003 0.000 1.100 215 V CA -0.196 62.072 62.300 -0.054 0.000 0.938 215 V CB -0.211 31.635 31.823 0.037 0.000 1.139 215 V HN 0.334 nan 8.190 nan 0.000 0.490 216 Q N 2.404 122.198 119.800 -0.010 0.000 2.290 216 Q HA 0.405 4.745 4.340 -0.001 0.000 0.259 216 Q C -0.011 176.067 176.000 0.132 0.000 0.941 216 Q CA -0.390 55.444 55.803 0.052 0.000 0.912 216 Q CB 1.686 30.422 28.738 -0.003 0.000 1.244 216 Q HN 0.572 nan 8.270 nan 0.000 0.441 217 T N 2.003 116.625 114.554 0.114 0.000 2.794 217 T HA 0.187 4.537 4.350 -0.001 0.000 0.296 217 T C -0.086 174.570 174.700 -0.074 0.000 0.949 217 T CA -0.333 61.759 62.100 -0.014 0.000 1.101 217 T CB 0.432 69.298 68.868 -0.002 0.000 0.905 217 T HN 0.278 nan 8.240 nan 0.000 0.516 218 V N 5.458 125.288 119.914 -0.140 0.000 2.220 218 V HA 0.271 4.390 4.120 -0.001 0.000 0.265 218 V C 0.797 176.819 176.094 -0.120 0.000 1.078 218 V CA -0.914 61.332 62.300 -0.090 0.000 0.872 218 V CB -0.127 31.663 31.823 -0.055 0.000 1.121 218 V HN 0.794 nan 8.190 nan 0.000 0.460 219 R N 3.030 123.470 120.500 -0.101 0.000 2.474 219 R HA 0.065 4.405 4.340 -0.001 0.000 0.290 219 R C 1.358 177.616 176.300 -0.070 0.000 0.918 219 R CA 1.589 57.637 56.100 -0.088 0.000 1.130 219 R CB -0.203 30.066 30.300 -0.052 0.000 0.881 219 R HN 1.046 nan 8.270 nan 0.000 0.416 220 G N 2.668 111.426 108.800 -0.071 0.000 2.184 220 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 220 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 220 G C 0.615 175.490 174.900 -0.043 0.000 0.975 220 G CA 0.676 45.748 45.100 -0.046 0.000 0.642 220 G HN 0.655 nan 8.290 nan 0.000 0.536 221 T N -1.191 113.326 114.554 -0.061 0.000 2.964 221 T HA 0.547 4.896 4.350 -0.001 0.000 0.250 221 T C 1.473 176.155 174.700 -0.029 0.000 0.982 221 T CA 1.796 63.874 62.100 -0.036 0.000 0.959 221 T CB 0.981 69.831 68.868 -0.030 0.000 1.141 221 T HN 1.998 nan 8.240 nan 0.000 0.494 222 G N 0.388 109.119 108.800 -0.115 0.000 2.217 222 G HA2 0.167 4.126 3.960 -0.001 0.000 0.126 222 G HA3 0.167 4.126 3.960 -0.001 0.000 0.126 222 G C -1.962 172.715 174.900 -0.371 0.000 1.293 222 G CA -0.910 44.112 45.100 -0.131 0.000 1.219 222 G HN 0.220 nan 8.290 nan 0.000 0.477 223 Y N 0.270 120.710 120.300 0.232 0.000 2.605 223 Y HA 0.872 5.421 4.550 -0.001 0.000 0.343 223 Y C 0.477 176.555 175.900 0.297 0.000 1.036 223 Y CA -0.593 57.659 58.100 0.253 0.000 1.065 223 Y CB 2.359 41.044 38.460 0.375 0.000 1.288 223 Y HN 0.787 nan 8.280 nan 0.000 0.481 224 R N 1.271 121.957 120.500 0.311 0.000 2.707 224 R HA 0.537 4.877 4.340 -0.001 0.000 0.272 224 R C -2.427 173.854 176.300 -0.031 0.000 1.011 224 R CA -0.650 55.572 56.100 0.203 0.000 0.893 224 R CB 1.641 32.004 30.300 0.105 0.000 1.233 224 R HN 0.696 nan 8.270 nan 0.000 0.464 225 F N 2.266 122.139 119.950 -0.129 0.000 2.426 225 F HA 0.556 5.082 4.527 -0.002 0.000 0.348 225 F C -0.848 174.925 175.800 -0.045 0.000 1.124 225 F CA -0.037 57.828 58.000 -0.225 0.000 1.008 225 F CB 1.826 40.701 39.000 -0.209 0.000 1.139 225 F HN 0.551 nan 8.300 nan 0.000 0.452 226 S N 2.599 117.932 115.700 -0.611 0.000 2.564 226 S HA 0.404 4.874 4.470 -0.001 0.000 0.274 226 S C 0.312 174.673 174.600 -0.398 0.000 1.124 226 S CA 0.036 58.022 58.200 -0.357 0.000 0.869 226 S CB 1.561 64.658 63.200 -0.172 0.000 1.105 226 S HN 0.768 nan 8.310 nan 0.000 0.472 227 T N 0.423 114.810 114.554 -0.278 0.000 3.037 227 T HA 0.320 4.669 4.350 -0.001 0.000 0.252 227 T C 0.518 174.840 174.700 -0.629 0.000 1.073 227 T CA -0.049 61.872 62.100 -0.297 0.000 1.091 227 T CB -0.179 68.573 68.868 -0.192 0.000 0.935 227 T HN 0.537 nan 8.240 nan 0.000 0.488 228 R N 1.958 122.197 120.500 -0.434 0.000 2.242 228 R HA 0.519 4.858 4.340 -0.001 0.000 0.334 228 R C -0.942 175.147 176.300 -0.352 0.000 1.071 228 R CA -0.343 55.479 56.100 -0.462 0.000 0.922 228 R CB 0.072 30.230 30.300 -0.237 0.000 1.023 228 R HN 0.443 nan 8.270 nan 0.000 0.458 229 F N 0.000 119.904 119.950 -0.077 0.000 2.286 229 F HA 0.000 4.527 4.527 0.001 0.000 0.279 229 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 229 F CB 0.000 38.949 39.000 -0.086 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574