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 2j9v_1_A DATA FIRST_RESID 144 DATA SEQUENCE HHHMFNAKYV AEATGNFITV MDALKLNYNA KDQLHPLLAE LLISINRVTR DATA SEQUENCE DDFENRSKLI DWIVRINKLS IGDTLTETQI RELLFDLELA YKSFYALLD 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 144 H HA 0.000 nan 4.556 nan 0.000 0.296 144 H C 0.000 175.065 175.328 -0.439 0.000 0.993 144 H CA 0.000 55.933 56.048 -0.192 0.000 1.023 144 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 145 H N 0.874 119.797 119.070 -0.244 0.000 2.732 145 H HA 0.269 4.938 4.556 0.189 0.000 0.351 145 H C -0.639 174.435 175.328 -0.422 0.000 1.090 145 H CA -0.003 55.844 56.048 -0.336 0.000 1.431 145 H CB 0.526 30.190 29.762 -0.163 0.000 1.447 145 H HN 0.564 nan 8.280 nan 0.000 0.582 146 H N 7.264 126.003 119.070 -0.553 0.000 2.587 146 H HA 0.070 4.744 4.556 0.197 0.000 0.325 146 H C 0.723 175.686 175.328 -0.608 0.000 1.012 146 H CA -0.385 55.430 56.048 -0.388 0.000 1.213 146 H CB 1.361 30.963 29.762 -0.266 0.000 1.431 146 H HN 0.843 nan 8.280 nan 0.000 0.492 147 M N 0.363 119.707 119.600 -0.428 0.000 2.514 147 M HA 0.235 4.838 4.480 0.204 0.000 0.258 147 M C -0.849 175.146 176.300 -0.508 0.000 1.119 147 M CA 0.988 55.993 55.300 -0.492 0.000 1.111 147 M CB 0.276 32.587 32.600 -0.482 0.000 1.390 147 M HN 0.001 nan 8.290 nan 0.000 0.475 148 F N 1.744 121.683 119.950 -0.020 0.000 2.458 148 F HA 0.423 4.950 4.527 0.001 0.000 0.330 148 F C 0.419 176.193 175.800 -0.042 0.000 1.082 148 F CA -1.894 56.102 58.000 -0.005 0.000 0.995 148 F CB 0.320 39.316 39.000 -0.007 0.000 1.170 148 F HN 0.019 nan 8.300 nan 0.000 0.478 149 N N 1.495 120.284 118.700 0.148 0.000 2.452 149 N HA 0.073 4.935 4.740 0.204 0.000 0.266 149 N C 0.622 176.111 175.510 -0.035 0.000 1.209 149 N CA 0.323 53.322 53.050 -0.085 0.000 0.929 149 N CB 1.397 39.612 38.487 -0.453 0.000 1.063 149 N HN 0.807 nan 8.380 nan 0.000 0.472 150 A N 4.971 127.754 122.820 -0.061 0.000 2.014 150 A HA -0.061 4.382 4.320 0.204 0.000 0.218 150 A C 2.060 179.654 177.584 0.016 0.000 1.163 150 A CA 0.970 53.002 52.037 -0.009 0.000 0.652 150 A CB -0.074 18.897 19.000 -0.048 0.000 0.808 150 A HN 0.781 nan 8.150 nan 0.000 0.449 151 K N -1.119 119.255 120.400 -0.043 0.000 2.057 151 K HA -0.116 4.326 4.320 0.204 0.000 0.206 151 K C 1.784 178.504 176.600 0.199 0.000 1.050 151 K CA 1.506 57.812 56.287 0.031 0.000 0.935 151 K CB -0.329 32.158 32.500 -0.022 0.000 0.715 151 K HN 0.532 nan 8.250 nan 0.000 0.439 152 Y N 0.321 120.666 120.300 0.075 0.000 2.165 152 Y HA -0.206 4.461 4.550 0.195 0.000 0.286 152 Y C 2.395 178.370 175.900 0.125 0.000 1.155 152 Y CA 0.681 58.834 58.100 0.088 0.000 1.164 152 Y CB -1.284 37.235 38.460 0.098 0.000 0.978 152 Y HN -0.067 nan 8.280 nan 0.000 0.513 153 V N 0.179 120.281 119.914 0.314 0.000 2.427 153 V HA -0.178 4.065 4.120 0.204 0.000 0.248 153 V C 2.267 178.527 176.094 0.277 0.000 1.051 153 V CA 1.895 64.388 62.300 0.321 0.000 1.048 153 V CB -0.988 30.977 31.823 0.237 0.000 0.666 153 V HN 0.276 nan 8.190 nan 0.000 0.456 154 A N 0.032 122.967 122.820 0.191 0.000 1.902 154 A HA -0.204 4.239 4.320 0.204 0.000 0.217 154 A C 2.090 179.753 177.584 0.132 0.000 1.181 154 A CA 1.917 54.043 52.037 0.148 0.000 0.623 154 A CB -0.660 18.398 19.000 0.097 0.000 0.818 154 A HN 0.725 nan 8.150 nan 0.000 0.443 155 E N -0.184 120.094 120.200 0.131 0.000 2.051 155 E HA -0.132 4.341 4.350 0.204 0.000 0.192 155 E C 2.365 178.990 176.600 0.042 0.000 0.991 155 E CA 0.962 57.410 56.400 0.081 0.000 0.799 155 E CB -0.335 29.414 29.700 0.082 0.000 0.748 155 E HN 0.610 nan 8.360 nan 0.000 0.449 156 A N 1.120 123.978 122.820 0.063 0.000 1.908 156 A HA -0.208 4.234 4.320 0.204 0.000 0.218 156 A C 2.414 180.023 177.584 0.042 0.000 1.181 156 A CA 2.074 54.080 52.037 -0.053 0.000 0.627 156 A CB -0.997 17.957 19.000 -0.077 0.000 0.818 156 A HN 0.192 nan 8.150 nan 0.000 0.445 157 T N -0.266 114.411 114.554 0.206 0.000 2.708 157 T HA -0.061 4.411 4.350 0.204 0.000 0.266 157 T C 1.978 176.751 174.700 0.123 0.000 1.037 157 T CA 1.547 63.818 62.100 0.284 0.000 1.146 157 T CB -0.708 68.351 68.868 0.319 0.000 0.865 157 T HN 0.602 nan 8.240 nan 0.000 0.435 158 G N 1.926 110.765 108.800 0.064 0.000 2.422 158 G HA2 -0.244 3.839 3.960 0.204 0.000 0.218 158 G HA3 -0.244 3.839 3.960 0.204 0.000 0.218 158 G C 1.660 176.541 174.900 -0.032 0.000 1.146 158 G CA 0.622 45.725 45.100 0.006 0.000 0.769 158 G HN 0.389 nan 8.290 nan 0.000 0.547 159 N N 0.133 118.795 118.700 -0.063 0.000 2.244 159 N HA -0.007 4.856 4.740 0.204 0.000 0.183 159 N C 1.815 177.223 175.510 -0.170 0.000 1.016 159 N CA 0.459 53.422 53.050 -0.145 0.000 0.866 159 N CB -0.389 37.966 38.487 -0.219 0.000 0.980 159 N HN 0.388 nan 8.380 nan 0.000 0.430 160 F N 1.159 121.010 119.950 -0.165 0.000 2.075 160 F HA -0.059 4.585 4.527 0.195 0.000 0.297 160 F C 2.139 177.814 175.800 -0.208 0.000 1.113 160 F CA 0.848 58.735 58.000 -0.187 0.000 1.218 160 F CB -0.203 38.664 39.000 -0.222 0.000 0.984 160 F HN -0.056 nan 8.300 nan 0.000 0.472 161 I N -0.817 119.744 120.570 -0.014 0.000 2.252 161 I HA -0.274 4.018 4.170 0.204 0.000 0.245 161 I C 2.266 178.324 176.117 -0.098 0.000 1.102 161 I CA 1.332 62.573 61.300 -0.098 0.000 1.385 161 I CB -0.852 37.074 38.000 -0.125 0.000 1.064 161 I HN 0.081 nan 8.210 nan 0.000 0.414 162 T N 0.570 115.066 114.554 -0.096 0.000 2.624 162 T HA -0.191 4.282 4.350 0.204 0.000 0.268 162 T C 1.971 176.576 174.700 -0.159 0.000 1.041 162 T CA 1.870 63.894 62.100 -0.125 0.000 1.159 162 T CB -0.349 68.449 68.868 -0.117 0.000 0.863 162 T HN 0.129 nan 8.240 nan 0.000 0.434 163 V N 1.008 120.837 119.914 -0.141 0.000 2.453 163 V HA -0.119 4.124 4.120 0.204 0.000 0.247 163 V C 2.435 178.442 176.094 -0.145 0.000 1.048 163 V CA 1.458 63.666 62.300 -0.153 0.000 1.049 163 V CB -0.619 31.120 31.823 -0.140 0.000 0.672 163 V HN 0.471 nan 8.190 nan 0.000 0.457 164 M N -0.086 119.448 119.600 -0.110 0.000 2.065 164 M HA -0.218 4.384 4.480 0.204 0.000 0.259 164 M C 2.063 178.291 176.300 -0.120 0.000 1.069 164 M CA 2.117 57.357 55.300 -0.101 0.000 1.110 164 M CB -0.682 31.866 32.600 -0.087 0.000 1.328 164 M HN 0.291 nan 8.290 nan 0.000 0.405 165 D N 0.543 120.862 120.400 -0.136 0.000 2.123 165 D HA -0.137 4.626 4.640 0.204 0.000 0.196 165 D C 1.978 178.148 176.300 -0.216 0.000 0.992 165 D CA 1.764 55.675 54.000 -0.148 0.000 0.833 165 D CB -0.356 40.357 40.800 -0.145 0.000 0.954 165 D HN 0.373 nan 8.370 nan 0.000 0.455 166 A N 0.630 123.248 122.820 -0.336 0.000 1.908 166 A HA -0.180 4.263 4.320 0.204 0.000 0.218 166 A C 2.097 179.509 177.584 -0.285 0.000 1.181 166 A CA 1.059 52.725 52.037 -0.619 0.000 0.627 166 A CB -0.690 17.882 19.000 -0.713 0.000 0.818 166 A HN 0.151 nan 8.150 nan 0.000 0.445 167 L N -0.086 121.043 121.223 -0.157 0.000 2.042 167 L HA -0.181 4.281 4.340 0.204 0.000 0.210 167 L C 2.346 179.199 176.870 -0.028 0.000 1.076 167 L CA 2.124 56.925 54.840 -0.066 0.000 0.749 167 L CB -0.859 41.145 42.059 -0.091 0.000 0.893 167 L HN 0.404 nan 8.230 nan 0.000 0.432 168 K N -1.170 119.200 120.400 -0.050 0.000 2.211 168 K HA -0.054 4.388 4.320 0.204 0.000 0.203 168 K C 1.485 178.088 176.600 0.005 0.000 1.050 168 K CA 0.474 56.746 56.287 -0.025 0.000 0.945 168 K CB -0.043 32.432 32.500 -0.040 0.000 0.732 168 K HN 0.184 nan 8.250 nan 0.000 0.451 169 L N 1.441 122.674 121.223 0.016 0.000 2.645 169 L HA 0.047 4.509 4.340 0.204 0.000 0.234 169 L C -0.195 176.798 176.870 0.204 0.000 1.165 169 L CA 0.425 55.324 54.840 0.099 0.000 0.944 169 L CB -0.855 41.263 42.059 0.099 0.000 1.149 169 L HN 0.359 nan 8.230 nan 0.000 0.446 170 N N 0.126 118.914 118.700 0.146 0.000 2.738 170 N HA -0.250 4.612 4.740 0.204 0.000 0.249 170 N C -0.642 174.988 175.510 0.200 0.000 1.047 170 N CA 0.670 53.799 53.050 0.132 0.000 0.707 170 N CB -1.128 37.400 38.487 0.068 0.000 0.937 170 N HN 0.174 nan 8.380 nan 0.000 0.545 171 Y N 1.078 121.364 120.300 -0.023 0.000 2.436 171 Y HA 0.125 4.799 4.550 0.206 0.000 0.336 171 Y C 1.825 177.712 175.900 -0.022 0.000 1.049 171 Y CA -0.420 57.668 58.100 -0.020 0.000 1.294 171 Y CB 0.298 38.743 38.460 -0.025 0.000 1.179 171 Y HN 0.276 nan 8.280 nan 0.000 0.520 172 N N 0.802 119.552 118.700 0.085 0.000 2.082 172 N HA 0.421 5.283 4.740 0.204 0.000 0.228 172 N C -0.269 175.268 175.510 0.045 0.000 1.341 172 N CA -0.280 52.802 53.050 0.054 0.000 0.873 172 N CB 0.632 39.141 38.487 0.037 0.000 1.137 172 N HN 0.393 nan 8.380 nan 0.000 0.505 173 A N 1.287 124.127 122.820 0.034 0.000 2.320 173 A HA 0.333 4.776 4.320 0.204 0.000 0.334 173 A C 1.032 178.647 177.584 0.051 0.000 1.147 173 A CA -0.674 51.379 52.037 0.027 0.000 0.820 173 A CB 1.773 20.768 19.000 -0.009 0.000 1.218 173 A HN 0.147 nan 8.150 nan 0.000 0.482 174 K N 0.589 121.019 120.400 0.050 0.000 2.089 174 K HA -0.241 4.202 4.320 0.204 0.000 0.210 174 K C 1.268 177.912 176.600 0.072 0.000 1.048 174 K CA 2.380 58.707 56.287 0.065 0.000 0.926 174 K CB -0.168 32.342 32.500 0.017 0.000 0.714 174 K HN 0.903 nan 8.250 nan 0.000 0.448 175 D N -0.479 119.939 120.400 0.031 0.000 2.264 175 D HA -0.198 4.565 4.640 0.204 0.000 0.208 175 D C 1.520 177.854 176.300 0.058 0.000 0.966 175 D CA 1.070 55.087 54.000 0.029 0.000 0.864 175 D CB -0.063 40.735 40.800 -0.004 0.000 0.933 175 D HN 0.462 nan 8.370 nan 0.000 0.499 176 Q N -0.656 119.182 119.800 0.063 0.000 2.165 176 Q HA 0.060 4.523 4.340 0.204 0.000 0.197 176 Q C 1.892 178.002 176.000 0.183 0.000 0.952 176 Q CA 0.378 56.256 55.803 0.125 0.000 0.848 176 Q CB 0.300 29.091 28.738 0.088 0.000 0.931 176 Q HN 0.140 nan 8.270 nan 0.000 0.470 177 L N -0.499 120.812 121.223 0.145 0.000 2.298 177 L HA -0.020 4.443 4.340 0.204 0.000 0.209 177 L C 2.122 179.047 176.870 0.091 0.000 1.084 177 L CA 1.321 56.226 54.840 0.108 0.000 0.816 177 L CB -0.516 41.594 42.059 0.085 0.000 0.967 177 L HN 0.329 nan 8.230 nan 0.000 0.460 178 H N 1.138 120.229 119.070 0.034 0.000 2.326 178 H HA -0.032 4.648 4.556 0.206 0.000 0.301 178 H C -0.820 174.513 175.328 0.008 0.000 1.081 178 H CA 1.733 57.795 56.048 0.023 0.000 1.334 178 H CB -0.503 29.274 29.762 0.026 0.000 1.385 178 H HN 0.190 nan 8.280 nan 0.000 0.504 179 P HA -0.107 nan 4.420 nan 0.000 0.221 179 P C 1.802 179.072 177.300 -0.051 0.000 1.150 179 P CA 0.615 63.733 63.100 0.030 0.000 0.800 179 P CB 0.046 31.790 31.700 0.073 0.000 0.787 180 L N -0.987 120.211 121.223 -0.041 0.000 2.023 180 L HA -0.071 4.392 4.340 0.204 0.000 0.205 180 L C 2.550 179.341 176.870 -0.133 0.000 1.073 180 L CA 1.434 56.228 54.840 -0.077 0.000 0.745 180 L CB -1.915 40.109 42.059 -0.058 0.000 0.900 180 L HN -0.106 nan 8.230 nan 0.000 0.435 181 L N -0.553 120.587 121.223 -0.138 0.000 2.046 181 L HA -0.145 4.317 4.340 0.204 0.000 0.208 181 L C 2.565 179.315 176.870 -0.199 0.000 1.077 181 L CA 1.994 56.736 54.840 -0.163 0.000 0.747 181 L CB -1.214 40.770 42.059 -0.124 0.000 0.896 181 L HN 0.262 nan 8.230 nan 0.000 0.432 182 A N -1.056 121.613 122.820 -0.252 0.000 1.877 182 A HA -0.252 4.191 4.320 0.204 0.000 0.216 182 A C 2.292 179.777 177.584 -0.165 0.000 1.186 182 A CA 1.817 53.712 52.037 -0.236 0.000 0.620 182 A CB -0.577 18.250 19.000 -0.289 0.000 0.822 182 A HN 0.430 nan 8.150 nan 0.000 0.443 183 E N -0.334 119.778 120.200 -0.147 0.000 2.106 183 E HA -0.139 4.334 4.350 0.204 0.000 0.192 183 E C 1.768 178.264 176.600 -0.173 0.000 0.984 183 E CA 1.075 57.397 56.400 -0.131 0.000 0.806 183 E CB -0.413 29.223 29.700 -0.107 0.000 0.750 183 E HN 0.407 nan 8.360 nan 0.000 0.458 184 L N 0.057 121.149 121.223 -0.220 0.000 1.990 184 L HA -0.140 4.322 4.340 0.204 0.000 0.213 184 L C 2.218 178.908 176.870 -0.300 0.000 1.072 184 L CA 1.785 56.428 54.840 -0.329 0.000 0.755 184 L CB -0.927 40.892 42.059 -0.400 0.000 0.889 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 L N -0.735 120.357 121.223 -0.219 0.000 2.046 185 L HA -0.161 4.302 4.340 0.204 0.000 0.208 185 L C 2.374 179.170 176.870 -0.123 0.000 1.077 185 L CA 1.689 56.434 54.840 -0.158 0.000 0.747 185 L CB -0.421 41.567 42.059 -0.118 0.000 0.896 185 L HN 0.308 nan 8.230 nan 0.000 0.432 186 I N -1.073 119.423 120.570 -0.123 0.000 2.208 186 I HA -0.346 3.947 4.170 0.204 0.000 0.245 186 I C 2.617 178.661 176.117 -0.121 0.000 1.097 186 I CA 1.547 62.783 61.300 -0.105 0.000 1.363 186 I CB -0.451 37.490 38.000 -0.099 0.000 1.051 186 I HN 0.464 nan 8.210 nan 0.000 0.413 187 S N 1.214 116.827 115.700 -0.145 0.000 2.355 187 S HA -0.149 4.444 4.470 0.204 0.000 0.222 187 S C 2.029 176.564 174.600 -0.109 0.000 1.031 187 S CA 0.940 59.053 58.200 -0.145 0.000 0.993 187 S CB -0.855 62.253 63.200 -0.154 0.000 0.859 187 S HN 0.389 nan 8.310 nan 0.000 0.453 188 I N 2.791 123.281 120.570 -0.134 0.000 2.163 188 I HA -0.223 4.069 4.170 0.204 0.000 0.243 188 I C 2.879 179.050 176.117 0.090 0.000 1.085 188 I CA 1.742 63.037 61.300 -0.009 0.000 1.347 188 I CB -0.608 37.407 38.000 0.025 0.000 1.044 188 I HN 0.505 nan 8.210 nan 0.000 0.408 189 N N 0.706 119.419 118.700 0.022 0.000 2.381 189 N HA -0.185 4.678 4.740 0.204 0.000 0.182 189 N C 2.078 177.597 175.510 0.014 0.000 1.025 189 N CA 0.685 53.756 53.050 0.035 0.000 0.888 189 N CB 0.092 38.577 38.487 -0.004 0.000 0.965 189 N HN 0.297 nan 8.380 nan 0.000 0.438 190 R N 0.569 121.031 120.500 -0.063 0.000 2.090 190 R HA -0.064 4.398 4.340 0.204 0.000 0.228 190 R C 2.302 178.604 176.300 0.003 0.000 1.110 190 R CA 0.833 56.822 56.100 -0.186 0.000 0.973 190 R CB -0.143 29.864 30.300 -0.489 0.000 0.869 190 R HN 0.145 nan 8.270 nan 0.000 0.440 191 V N -0.871 119.108 119.914 0.108 0.000 2.307 191 V HA -0.032 4.210 4.120 0.204 0.000 0.245 191 V C 0.731 176.889 176.094 0.106 0.000 1.045 191 V CA 2.091 64.500 62.300 0.182 0.000 1.024 191 V CB 0.214 32.136 31.823 0.165 0.000 0.651 191 V HN 0.334 nan 8.190 nan 0.000 0.449 192 T N -1.218 113.393 114.554 0.095 0.000 3.012 192 T HA 0.417 4.890 4.350 0.204 0.000 0.330 192 T C 0.020 174.825 174.700 0.176 0.000 1.321 192 T CA -0.619 61.568 62.100 0.146 0.000 1.067 192 T CB 1.609 70.498 68.868 0.035 0.000 1.235 192 T HN 0.384 nan 8.240 nan 0.000 0.479 193 R N 1.589 122.186 120.500 0.163 0.000 2.317 193 R HA 0.169 4.632 4.340 0.204 0.000 0.208 193 R C -0.374 176.004 176.300 0.131 0.000 0.914 193 R CA -0.362 55.813 56.100 0.125 0.000 1.060 193 R CB 0.078 30.433 30.300 0.091 0.000 1.015 193 R HN 0.530 nan 8.270 nan 0.000 0.498 194 D N 1.762 122.275 120.400 0.188 0.000 2.493 194 D HA -0.073 4.690 4.640 0.204 0.000 0.240 194 D C -0.088 176.313 176.300 0.168 0.000 1.142 194 D CA 0.600 54.715 54.000 0.191 0.000 0.872 194 D CB 0.622 41.567 40.800 0.241 0.000 1.173 194 D HN -0.060 nan 8.370 nan 0.000 0.467 195 D N 2.353 122.793 120.400 0.065 0.000 2.688 195 D HA 0.059 4.822 4.640 0.204 0.000 0.228 195 D C -0.231 176.043 176.300 -0.043 0.000 1.116 195 D CA -0.551 53.411 54.000 -0.063 0.000 1.023 195 D CB -0.790 39.987 40.800 -0.039 0.000 1.100 195 D HN 0.221 nan 8.370 nan 0.000 0.487 196 F N -0.228 119.764 119.950 0.070 0.000 2.485 196 F HA 0.284 4.919 4.527 0.179 0.000 0.327 196 F C 0.923 176.763 175.800 0.066 0.000 1.203 196 F CA -1.150 56.889 58.000 0.066 0.000 1.295 196 F CB 0.192 39.237 39.000 0.074 0.000 1.191 196 F HN -0.010 nan 8.300 nan 0.000 0.588 197 E N 1.128 121.503 120.200 0.290 0.000 2.465 197 E HA -0.027 4.445 4.350 0.204 0.000 0.260 197 E C -0.150 176.563 176.600 0.189 0.000 0.980 197 E CA 0.982 57.484 56.400 0.170 0.000 0.927 197 E CB -0.097 29.691 29.700 0.147 0.000 0.934 197 E HN 0.872 nan 8.360 nan 0.000 0.459 198 N N 1.333 120.078 118.700 0.075 0.000 2.980 198 N HA -0.281 4.582 4.740 0.204 0.000 0.219 198 N C 1.056 176.580 175.510 0.024 0.000 0.883 198 N CA 1.089 54.191 53.050 0.087 0.000 1.018 198 N CB -0.781 37.796 38.487 0.149 0.000 1.041 198 N HN 0.575 nan 8.380 nan 0.000 0.592 199 R N 1.503 121.874 120.500 -0.216 0.000 2.105 199 R HA -0.129 4.334 4.340 0.204 0.000 0.239 199 R C 2.023 178.226 176.300 -0.162 0.000 1.135 199 R CA 2.151 58.020 56.100 -0.384 0.000 0.967 199 R CB -0.178 29.488 30.300 -1.057 0.000 0.861 199 R HN 0.514 nan 8.270 nan 0.000 0.442 200 S N 0.556 116.183 115.700 -0.122 0.000 2.382 200 S HA -0.095 4.498 4.470 0.204 0.000 0.228 200 S C 1.713 176.308 174.600 -0.008 0.000 1.027 200 S CA 0.754 58.918 58.200 -0.061 0.000 0.991 200 S CB -0.135 63.034 63.200 -0.051 0.000 0.823 200 S HN 0.237 nan 8.310 nan 0.000 0.469 201 K N 1.051 121.472 120.400 0.034 0.000 2.113 201 K HA 0.012 4.454 4.320 0.204 0.000 0.208 201 K C 1.960 178.686 176.600 0.209 0.000 1.047 201 K CA 0.844 57.191 56.287 0.101 0.000 0.928 201 K CB -0.934 31.678 32.500 0.186 0.000 0.716 201 K HN 0.338 nan 8.250 nan 0.000 0.446 202 L N 0.896 122.229 121.223 0.182 0.000 2.046 202 L HA -0.097 4.366 4.340 0.204 0.000 0.208 202 L C 2.292 179.244 176.870 0.138 0.000 1.077 202 L CA 1.296 56.252 54.840 0.194 0.000 0.747 202 L CB -0.638 41.478 42.059 0.095 0.000 0.896 202 L HN 0.087 nan 8.230 nan 0.000 0.432 203 I N -0.678 119.925 120.570 0.054 0.000 2.226 203 I HA -0.303 3.989 4.170 0.204 0.000 0.245 203 I C 2.068 178.205 176.117 0.033 0.000 1.100 203 I CA 1.143 62.457 61.300 0.025 0.000 1.374 203 I CB -0.495 37.498 38.000 -0.011 0.000 1.057 203 I HN 0.235 nan 8.210 nan 0.000 0.413 204 D N 0.184 120.586 120.400 0.003 0.000 2.116 204 D HA -0.219 4.544 4.640 0.204 0.000 0.193 204 D C 1.954 178.206 176.300 -0.080 0.000 0.998 204 D CA 1.498 55.447 54.000 -0.084 0.000 0.836 204 D CB -0.355 40.335 40.800 -0.183 0.000 0.951 204 D HN 0.421 nan 8.370 nan 0.000 0.449 205 W N 0.948 122.256 121.300 0.013 0.000 2.381 205 W HA 0.021 4.802 4.660 0.200 0.000 0.301 205 W C 2.459 178.991 176.519 0.022 0.000 1.205 205 W CA 0.138 57.496 57.345 0.021 0.000 1.285 205 W CB -0.349 29.125 29.460 0.024 0.000 1.133 205 W HN -0.082 nan 8.180 nan 0.000 0.521 206 I N 0.434 121.151 120.570 0.244 0.000 2.151 206 I HA -0.351 3.941 4.170 0.204 0.000 0.243 206 I C 2.344 178.548 176.117 0.146 0.000 1.080 206 I CA 1.880 63.264 61.300 0.140 0.000 1.339 206 I CB -1.120 36.906 38.000 0.043 0.000 1.039 206 I HN -0.042 nan 8.210 nan 0.000 0.409 207 V N -0.583 119.387 119.914 0.094 0.000 2.358 207 V HA -0.239 4.003 4.120 0.204 0.000 0.246 207 V C 2.607 178.739 176.094 0.062 0.000 1.047 207 V CA 1.807 64.145 62.300 0.064 0.000 1.035 207 V CB -0.994 30.840 31.823 0.019 0.000 0.658 207 V HN 0.374 nan 8.190 nan 0.000 0.452 208 R N 0.532 121.064 120.500 0.052 0.000 2.082 208 R HA -0.084 4.379 4.340 0.204 0.000 0.234 208 R C 2.325 178.697 176.300 0.121 0.000 1.136 208 R CA 2.555 58.685 56.100 0.050 0.000 0.935 208 R CB -0.539 29.753 30.300 -0.013 0.000 0.842 208 R HN 0.554 nan 8.270 nan 0.000 0.430 209 I N 1.210 121.900 120.570 0.201 0.000 2.286 209 I HA -0.295 3.998 4.170 0.204 0.000 0.248 209 I C 2.414 178.620 176.117 0.148 0.000 1.115 209 I CA 1.388 62.808 61.300 0.199 0.000 1.392 209 I CB -0.544 37.598 38.000 0.237 0.000 1.065 209 I HN 0.449 nan 8.210 nan 0.000 0.418 210 N N 1.162 119.959 118.700 0.161 0.000 2.348 210 N HA -0.196 4.666 4.740 0.204 0.000 0.185 210 N C 1.600 177.124 175.510 0.022 0.000 1.019 210 N CA 1.057 54.156 53.050 0.082 0.000 0.880 210 N CB 0.142 38.701 38.487 0.120 0.000 0.965 210 N HN 0.407 nan 8.380 nan 0.000 0.437 211 K N -0.088 120.336 120.400 0.040 0.000 2.361 211 K HA 0.060 4.503 4.320 0.204 0.000 0.196 211 K C 0.025 176.635 176.600 0.017 0.000 1.039 211 K CA -0.242 56.057 56.287 0.020 0.000 1.001 211 K CB 0.269 32.779 32.500 0.018 0.000 0.795 211 K HN 0.025 nan 8.250 nan 0.000 0.495 212 L N 1.830 123.071 121.223 0.029 0.000 2.559 212 L HA -0.050 4.412 4.340 0.204 0.000 0.282 212 L C 0.302 177.175 176.870 0.006 0.000 1.232 212 L CA 0.805 55.660 54.840 0.026 0.000 0.885 212 L CB 0.567 42.651 42.059 0.042 0.000 1.131 212 L HN -0.024 nan 8.230 nan 0.000 0.498 213 S N 3.810 119.513 115.700 0.005 0.000 2.592 213 S HA 0.416 5.009 4.470 0.204 0.000 0.271 213 S C 0.186 174.783 174.600 -0.005 0.000 1.326 213 S CA -0.690 57.508 58.200 -0.003 0.000 1.024 213 S CB 0.480 63.679 63.200 -0.001 0.000 0.921 213 S HN 0.470 nan 8.310 nan 0.000 0.527 214 I N 0.512 121.075 120.570 -0.012 0.000 2.741 214 I HA 0.312 4.604 4.170 0.204 0.000 0.288 214 I C 1.324 177.435 176.117 -0.009 0.000 1.192 214 I CA 0.328 61.620 61.300 -0.013 0.000 1.426 214 I CB -1.191 36.798 38.000 -0.018 0.000 1.367 214 I HN 0.893 nan 8.210 nan 0.000 0.563 215 G N 4.133 112.927 108.800 -0.009 0.000 2.299 215 G HA2 -0.279 3.804 3.960 0.204 0.000 0.237 215 G HA3 -0.279 3.804 3.960 0.204 0.000 0.237 215 G C 0.202 175.101 174.900 -0.001 0.000 1.027 215 G CA 0.355 45.450 45.100 -0.008 0.000 0.619 215 G HN 0.778 nan 8.290 nan 0.000 0.513 216 D N 2.265 122.668 120.400 0.004 0.000 2.493 216 D HA 0.473 5.236 4.640 0.204 0.000 0.240 216 D C 1.105 177.417 176.300 0.020 0.000 1.142 216 D CA 1.318 55.326 54.000 0.013 0.000 0.872 216 D CB 0.790 41.599 40.800 0.016 0.000 1.173 216 D HN 0.638 nan 8.370 nan 0.000 0.467 217 T N 0.434 115.004 114.554 0.027 0.000 2.926 217 T HA 0.511 4.984 4.350 0.204 0.000 0.289 217 T C 0.015 174.749 174.700 0.056 0.000 1.054 217 T CA -1.110 61.011 62.100 0.035 0.000 1.015 217 T CB 1.065 69.947 68.868 0.024 0.000 1.167 217 T HN 0.098 nan 8.240 nan 0.000 0.526 218 L N 1.763 123.028 121.223 0.070 0.000 2.426 218 L HA 0.395 4.857 4.340 0.204 0.000 0.271 218 L C 1.195 178.108 176.870 0.071 0.000 1.169 218 L CA 0.447 55.343 54.840 0.094 0.000 0.836 218 L CB 0.779 42.898 42.059 0.099 0.000 1.112 218 L HN 0.983 nan 8.230 nan 0.000 0.465 219 T N 1.276 115.880 114.554 0.083 0.000 2.898 219 T HA 0.033 4.506 4.350 0.204 0.000 0.301 219 T C 1.260 175.994 174.700 0.056 0.000 1.049 219 T CA -0.235 61.903 62.100 0.063 0.000 1.095 219 T CB 0.587 69.495 68.868 0.066 0.000 0.976 219 T HN 0.735 nan 8.240 nan 0.000 0.539 220 E N 0.658 120.882 120.200 0.040 0.000 2.114 220 E HA -0.155 4.318 4.350 0.204 0.000 0.199 220 E C 2.164 178.786 176.600 0.036 0.000 1.008 220 E CA 2.115 58.534 56.400 0.031 0.000 0.810 220 E CB -0.105 29.609 29.700 0.024 0.000 0.739 220 E HN 0.790 nan 8.360 nan 0.000 0.456 221 T N -1.548 113.035 114.554 0.048 0.000 2.942 221 T HA -0.115 4.358 4.350 0.204 0.000 0.265 221 T C 1.778 176.536 174.700 0.096 0.000 1.062 221 T CA 1.157 63.291 62.100 0.057 0.000 1.139 221 T CB -0.096 68.800 68.868 0.046 0.000 0.883 221 T HN 0.137 nan 8.240 nan 0.000 0.468 222 Q N -0.008 119.873 119.800 0.135 0.000 2.170 222 Q HA -0.011 4.452 4.340 0.204 0.000 0.203 222 Q C 2.291 178.336 176.000 0.075 0.000 0.976 222 Q CA 1.305 57.256 55.803 0.247 0.000 0.858 222 Q CB -0.158 28.765 28.738 0.308 0.000 0.907 222 Q HN 0.495 nan 8.270 nan 0.000 0.433 223 I N 0.502 121.076 120.570 0.006 0.000 2.226 223 I HA -0.263 4.029 4.170 0.204 0.000 0.245 223 I C 2.166 178.239 176.117 -0.073 0.000 1.100 223 I CA 1.509 62.763 61.300 -0.078 0.000 1.374 223 I CB -0.745 37.238 38.000 -0.029 0.000 1.057 223 I HN 0.248 nan 8.210 nan 0.000 0.413 224 R N 0.525 121.023 120.500 -0.002 0.000 2.092 224 R HA -0.143 4.319 4.340 0.204 0.000 0.231 224 R C 2.129 178.472 176.300 0.072 0.000 1.119 224 R CA 1.066 57.182 56.100 0.026 0.000 0.970 224 R CB -0.121 30.196 30.300 0.028 0.000 0.864 224 R HN 0.495 nan 8.270 nan 0.000 0.440 225 E N 0.624 120.889 120.200 0.108 0.000 2.051 225 E HA -0.207 4.266 4.350 0.204 0.000 0.192 225 E C 1.942 178.657 176.600 0.191 0.000 0.991 225 E CA 0.939 57.486 56.400 0.245 0.000 0.799 225 E CB -0.126 29.822 29.700 0.413 0.000 0.748 225 E HN 0.081 nan 8.360 nan 0.000 0.449 226 L N 1.137 122.198 121.223 -0.270 0.000 2.017 226 L HA -0.158 4.305 4.340 0.204 0.000 0.208 226 L C 2.207 178.898 176.870 -0.297 0.000 1.073 226 L CA 1.405 55.771 54.840 -0.789 0.000 0.745 226 L CB -0.571 40.738 42.059 -1.250 0.000 0.894 226 L HN 0.123 nan 8.230 nan 0.000 0.432 227 L N -1.347 119.788 121.223 -0.146 0.000 2.083 227 L HA -0.202 4.260 4.340 0.204 0.000 0.209 227 L C 2.288 179.189 176.870 0.051 0.000 1.083 227 L CA 1.742 56.555 54.840 -0.046 0.000 0.752 227 L CB -0.853 41.196 42.059 -0.017 0.000 0.899 227 L HN 0.370 nan 8.230 nan 0.000 0.433 228 F N 0.316 120.257 119.950 -0.016 0.000 2.146 228 F HA -0.189 4.464 4.527 0.210 0.000 0.298 228 F C 2.142 177.985 175.800 0.071 0.000 1.096 228 F CA 1.767 59.788 58.000 0.035 0.000 1.275 228 F CB -0.291 38.742 39.000 0.056 0.000 1.008 228 F HN 0.186 nan 8.300 nan 0.000 0.480 229 D N 0.452 120.955 120.400 0.172 0.000 2.178 229 D HA -0.162 4.601 4.640 0.204 0.000 0.201 229 D C 2.411 178.749 176.300 0.062 0.000 0.980 229 D CA 1.227 55.311 54.000 0.140 0.000 0.842 229 D CB -0.436 40.579 40.800 0.358 0.000 0.948 229 D HN 0.341 nan 8.370 nan 0.000 0.472 230 L N 0.567 121.812 121.223 0.036 0.000 2.109 230 L HA -0.095 4.367 4.340 0.204 0.000 0.207 230 L C 2.311 179.222 176.870 0.069 0.000 1.086 230 L CA 0.942 55.849 54.840 0.110 0.000 0.760 230 L CB -0.140 41.959 42.059 0.066 0.000 0.910 230 L HN -0.037 nan 8.230 nan 0.000 0.437 231 E N -0.229 119.940 120.200 -0.051 0.000 2.051 231 E HA -0.241 4.231 4.350 0.204 0.000 0.192 231 E C 2.133 178.661 176.600 -0.121 0.000 0.991 231 E CA 1.012 57.352 56.400 -0.101 0.000 0.799 231 E CB -0.069 29.532 29.700 -0.166 0.000 0.748 231 E HN 0.201 nan 8.360 nan 0.000 0.449 232 L N 0.755 121.845 121.223 -0.223 0.000 2.046 232 L HA -0.164 4.299 4.340 0.204 0.000 0.208 232 L C 2.342 179.217 176.870 0.009 0.000 1.077 232 L CA 1.875 56.621 54.840 -0.156 0.000 0.747 232 L CB -1.185 40.750 42.059 -0.206 0.000 0.896 232 L HN 0.089 nan 8.230 nan 0.000 0.432 233 A N -1.812 121.073 122.820 0.108 0.000 1.933 233 A HA -0.283 4.160 4.320 0.204 0.000 0.218 233 A C 2.307 179.973 177.584 0.136 0.000 1.175 233 A CA 1.537 53.755 52.037 0.302 0.000 0.628 233 A CB -0.935 18.329 19.000 0.441 0.000 0.814 233 A HN 0.482 nan 8.150 nan 0.000 0.444 234 Y N 0.803 120.913 120.300 -0.317 0.000 2.145 234 Y HA -0.177 4.504 4.550 0.218 0.000 0.286 234 Y C 2.195 177.923 175.900 -0.287 0.000 1.145 234 Y CA 2.172 59.808 58.100 -0.774 0.000 1.148 234 Y CB -0.303 37.648 38.460 -0.848 0.000 0.981 234 Y HN 0.272 nan 8.280 nan 0.000 0.507 235 K N -0.438 119.792 120.400 -0.283 0.000 2.057 235 K HA -0.142 4.301 4.320 0.204 0.000 0.207 235 K C 2.193 178.688 176.600 -0.176 0.000 1.049 235 K CA 1.707 57.843 56.287 -0.253 0.000 0.931 235 K CB -0.233 32.196 32.500 -0.119 0.000 0.714 235 K HN 0.235 nan 8.250 nan 0.000 0.440 236 S N 0.850 116.495 115.700 -0.091 0.000 2.383 236 S HA -0.122 4.470 4.470 0.204 0.000 0.227 236 S C 1.602 176.023 174.600 -0.298 0.000 1.026 236 S CA 0.898 59.075 58.200 -0.038 0.000 0.981 236 S CB -0.335 62.996 63.200 0.219 0.000 0.818 236 S HN 0.295 nan 8.310 nan 0.000 0.472 237 F N 1.542 121.051 119.950 -0.735 0.000 2.046 237 F HA -0.253 4.417 4.527 0.239 0.000 0.297 237 F C 2.234 177.677 175.800 -0.596 0.000 1.123 237 F CA 1.800 59.206 58.000 -0.990 0.000 1.199 237 F CB -0.589 37.956 39.000 -0.757 0.000 0.972 237 F HN 0.216 nan 8.300 nan 0.000 0.474 238 Y N 0.999 120.896 120.300 -0.671 0.000 2.151 238 Y HA -0.266 4.415 4.550 0.219 0.000 0.284 238 Y C 2.321 177.960 175.900 -0.435 0.000 1.166 238 Y CA 1.782 59.513 58.100 -0.615 0.000 1.163 238 Y CB -0.952 37.099 38.460 -0.681 0.000 0.974 238 Y HN 0.138 nan 8.280 nan 0.000 0.511 239 A N -0.355 122.315 122.820 -0.250 0.000 2.019 239 A HA -0.161 4.281 4.320 0.204 0.000 0.219 239 A C 1.989 179.423 177.584 -0.251 0.000 1.164 239 A CA 1.644 53.563 52.037 -0.197 0.000 0.644 239 A CB -0.949 18.002 19.000 -0.081 0.000 0.805 239 A HN 0.485 nan 8.150 nan 0.000 0.449 240 L N -0.814 120.206 121.223 -0.338 0.000 2.291 240 L HA 0.076 4.539 4.340 0.204 0.000 0.214 240 L C 0.554 177.364 176.870 -0.099 0.000 1.120 240 L CA 0.644 55.354 54.840 -0.218 0.000 0.799 240 L CB -0.766 41.080 42.059 -0.355 0.000 0.925 240 L HN 0.221 nan 8.230 nan 0.000 0.446 241 L N 0.185 121.221 121.223 -0.312 0.000 2.439 241 L HA 0.242 4.704 4.340 0.204 0.000 0.269 241 L C 0.089 176.907 176.870 -0.086 0.000 1.179 241 L CA 0.091 54.826 54.840 -0.175 0.000 0.828 241 L CB 0.465 42.237 42.059 -0.478 0.000 1.106 241 L HN 0.298 nan 8.230 nan 0.000 0.467 242 D N 0.000 120.436 120.400 0.060 0.000 6.856 242 D HA 0.000 4.763 4.640 0.204 0.000 0.175 242 D CA 0.000 54.075 54.000 0.126 0.000 0.868 242 D CB 0.000 40.828 40.800 0.046 0.000 0.688 242 D HN 0.000 nan 8.370 nan 0.000 0.683