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 1lq1_1_A DATA FIRST_RESID 150 DATA SEQUENCE KKNLDASITS IIHEIGVPAH IKGYLYLREA ISMVYNDIEL LGSITKVLYP DATA SEQUENCE DIAKKFNTTA SRVERAIRHA IEVAWSRGNI DSISSLFXXX XXXXXAKPTN DATA SEQUENCE SEFIAMVADK LRLEH 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 150 K HA 0.000 nan 4.320 nan 0.000 0.191 150 K C 0.000 176.606 176.600 0.010 0.000 0.988 150 K CA 0.000 56.295 56.287 0.013 0.000 0.838 150 K CB 0.000 32.511 32.500 0.018 0.000 1.064 151 K N 1.943 122.348 120.400 0.008 0.000 2.579 151 K HA 0.294 4.614 4.320 0.001 0.000 0.250 151 K C -1.646 174.941 176.600 -0.021 0.000 0.952 151 K CA -0.451 55.834 56.287 -0.004 0.000 0.857 151 K CB 1.821 34.324 32.500 0.005 0.000 1.123 151 K HN 0.051 nan 8.250 nan 0.000 0.433 152 N N 3.502 122.185 118.700 -0.029 0.000 2.419 152 N HA 0.138 4.879 4.740 0.001 0.000 0.264 152 N C 1.265 176.727 175.510 -0.080 0.000 1.031 152 N CA -0.267 52.758 53.050 -0.041 0.000 0.951 152 N CB 0.796 39.268 38.487 -0.024 0.000 1.101 152 N HN 0.515 nan 8.380 nan 0.000 0.488 153 L N 2.526 123.678 121.223 -0.118 0.000 1.971 153 L HA -0.226 4.114 4.340 0.001 0.000 0.215 153 L C 1.718 178.496 176.870 -0.154 0.000 1.072 153 L CA 1.796 56.509 54.840 -0.211 0.000 0.758 153 L CB -0.357 41.553 42.059 -0.248 0.000 0.889 153 L HN 0.794 nan 8.230 nan 0.000 0.433 154 D N -0.315 120.031 120.400 -0.089 0.000 2.116 154 D HA -0.226 4.414 4.640 0.001 0.000 0.193 154 D C 1.997 178.270 176.300 -0.045 0.000 0.998 154 D CA 1.643 55.612 54.000 -0.052 0.000 0.836 154 D CB 0.212 41.005 40.800 -0.012 0.000 0.951 154 D HN 0.431 nan 8.370 nan 0.000 0.449 155 A N -0.011 122.787 122.820 -0.037 0.000 1.933 155 A HA -0.126 4.195 4.320 0.001 0.000 0.218 155 A C 2.531 180.096 177.584 -0.031 0.000 1.175 155 A CA 1.978 54.001 52.037 -0.023 0.000 0.628 155 A CB -0.504 18.485 19.000 -0.018 0.000 0.814 155 A HN 0.275 nan 8.150 nan 0.000 0.444 156 S N -0.368 115.299 115.700 -0.055 0.000 2.387 156 S HA -0.026 4.445 4.470 0.001 0.000 0.226 156 S C 1.794 176.366 174.600 -0.046 0.000 1.026 156 S CA 1.219 59.387 58.200 -0.053 0.000 0.972 156 S CB -0.399 62.747 63.200 -0.090 0.000 0.814 156 S HN 0.554 nan 8.310 nan 0.000 0.477 157 I N 1.335 121.863 120.570 -0.070 0.000 2.202 157 I HA -0.171 3.999 4.170 0.001 0.000 0.242 157 I C 2.499 178.594 176.117 -0.037 0.000 1.091 157 I CA 1.159 62.428 61.300 -0.052 0.000 1.368 157 I CB -0.864 37.096 38.000 -0.068 0.000 1.058 157 I HN 0.253 nan 8.210 nan 0.000 0.410 158 T N -0.212 114.307 114.554 -0.059 0.000 2.684 158 T HA -0.219 4.132 4.350 0.001 0.000 0.267 158 T C 2.104 176.832 174.700 0.047 0.000 1.036 158 T CA 1.900 63.958 62.100 -0.072 0.000 1.148 158 T CB -0.326 68.524 68.868 -0.029 0.000 0.863 158 T HN 0.347 nan 8.240 nan 0.000 0.436 159 S N 0.652 116.375 115.700 0.038 0.000 2.370 159 S HA -0.075 4.395 4.470 0.001 0.000 0.226 159 S C 2.024 176.679 174.600 0.092 0.000 1.033 159 S CA 1.179 59.412 58.200 0.055 0.000 1.011 159 S CB -0.439 62.773 63.200 0.019 0.000 0.852 159 S HN 0.551 nan 8.310 nan 0.000 0.457 160 I N 1.504 122.118 120.570 0.073 0.000 2.333 160 I HA -0.037 4.134 4.170 0.001 0.000 0.246 160 I C 2.145 178.337 176.117 0.126 0.000 1.106 160 I CA 1.321 62.669 61.300 0.081 0.000 1.411 160 I CB -0.233 37.813 38.000 0.076 0.000 1.082 160 I HN 0.539 nan 8.210 nan 0.000 0.420 161 I N -1.373 119.291 120.570 0.156 0.000 2.252 161 I HA -0.282 3.888 4.170 0.001 0.000 0.245 161 I C 2.563 178.828 176.117 0.246 0.000 1.102 161 I CA 1.793 63.235 61.300 0.237 0.000 1.385 161 I CB -1.131 36.983 38.000 0.189 0.000 1.064 161 I HN 0.225 nan 8.210 nan 0.000 0.414 162 H N 1.212 120.406 119.070 0.206 0.000 2.319 162 H HA -0.253 4.304 4.556 0.001 0.000 0.299 162 H C 2.307 177.716 175.328 0.134 0.000 1.092 162 H CA 2.585 58.801 56.048 0.282 0.000 1.302 162 H CB -0.050 29.881 29.762 0.281 0.000 1.373 162 H HN 0.561 nan 8.280 nan 0.000 0.497 163 E N 0.010 120.355 120.200 0.243 0.000 2.058 163 E HA -0.173 4.177 4.350 0.001 0.000 0.194 163 E C 2.034 178.648 176.600 0.023 0.000 0.997 163 E CA 1.506 57.975 56.400 0.116 0.000 0.801 163 E CB -0.077 29.664 29.700 0.068 0.000 0.746 163 E HN 0.473 nan 8.360 nan 0.000 0.450 164 I N 0.106 120.694 120.570 0.031 0.000 2.315 164 I HA -0.173 3.997 4.170 0.001 0.000 0.251 164 I C 1.960 178.053 176.117 -0.040 0.000 1.125 164 I CA 1.932 63.224 61.300 -0.014 0.000 1.392 164 I CB -0.956 37.127 38.000 0.138 0.000 1.065 164 I HN 0.575 nan 8.210 nan 0.000 0.424 165 G N -0.228 108.561 108.800 -0.019 0.000 2.198 165 G HA2 -0.163 3.797 3.960 0.001 0.000 0.156 165 G HA3 -0.163 3.797 3.960 0.001 0.000 0.156 165 G C 0.211 175.077 174.900 -0.058 0.000 1.012 165 G CA -0.069 44.987 45.100 -0.074 0.000 0.692 165 G HN 0.099 nan 8.290 nan 0.000 0.492 166 V N 3.717 123.646 119.914 0.025 0.000 2.479 166 V HA 0.319 4.439 4.120 0.001 0.000 0.281 166 V C -1.095 174.997 176.094 -0.004 0.000 1.031 166 V CA -0.841 61.491 62.300 0.054 0.000 1.038 166 V CB 0.934 32.864 31.823 0.178 0.000 0.981 166 V HN 0.287 nan 8.190 nan 0.000 0.478 167 P HA 0.083 nan 4.420 nan 0.000 0.268 167 P C 0.357 177.424 177.300 -0.388 0.000 1.204 167 P CA -0.057 62.946 63.100 -0.162 0.000 0.768 167 P CB 1.179 32.875 31.700 -0.007 0.000 0.842 168 A N 3.464 125.902 122.820 -0.637 0.000 2.168 168 A HA -0.151 4.170 4.320 0.001 0.000 0.215 168 A C 1.629 178.866 177.584 -0.579 0.000 1.152 168 A CA 0.933 52.175 52.037 -1.324 0.000 0.716 168 A CB -1.215 17.308 19.000 -0.794 0.000 0.794 168 A HN 0.756 nan 8.150 nan 0.000 0.465 169 H N -0.479 118.377 119.070 -0.356 0.000 2.539 169 H HA 0.284 4.840 4.556 0.001 0.000 0.269 169 H C 0.529 175.773 175.328 -0.140 0.000 0.980 169 H CA 0.089 56.022 56.048 -0.192 0.000 1.152 169 H CB -0.893 28.791 29.762 -0.130 0.000 1.407 169 H HN 0.580 nan 8.280 nan 0.000 0.564 170 I N -1.500 118.725 120.570 -0.575 0.000 2.577 170 I HA 0.276 4.447 4.170 0.001 0.000 0.305 170 I C 0.974 176.910 176.117 -0.301 0.000 0.986 170 I CA -1.123 59.920 61.300 -0.428 0.000 1.189 170 I CB 2.081 39.841 38.000 -0.399 0.000 1.355 170 I HN -0.286 nan 8.210 nan 0.000 0.476 171 K N 3.342 123.530 120.400 -0.353 0.000 2.074 171 K HA -0.131 4.189 4.320 0.001 0.000 0.209 171 K C 1.919 178.041 176.600 -0.797 0.000 1.048 171 K CA 1.901 57.791 56.287 -0.661 0.000 0.926 171 K CB -0.628 31.458 32.500 -0.690 0.000 0.713 171 K HN 1.000 nan 8.250 nan 0.000 0.444 172 G N 0.623 109.182 108.800 -0.401 0.000 2.475 172 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 172 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 172 G C 1.356 176.193 174.900 -0.106 0.000 1.125 172 G CA 0.941 45.921 45.100 -0.200 0.000 0.755 172 G HN 0.352 nan 8.290 nan 0.000 0.565 173 Y N 0.221 120.383 120.300 -0.229 0.000 2.114 173 Y HA -0.090 4.460 4.550 0.001 0.000 0.284 173 Y C 2.589 178.425 175.900 -0.107 0.000 1.143 173 Y CA 1.527 59.556 58.100 -0.119 0.000 1.135 173 Y CB -0.237 38.161 38.460 -0.103 0.000 0.980 173 Y HN 0.157 nan 8.280 nan 0.000 0.499 174 L N -0.113 121.082 121.223 -0.046 0.000 1.989 174 L HA -0.288 4.052 4.340 0.001 0.000 0.211 174 L C 2.077 178.871 176.870 -0.126 0.000 1.071 174 L CA 1.965 56.712 54.840 -0.155 0.000 0.749 174 L CB -1.309 40.514 42.059 -0.393 0.000 0.890 174 L HN 0.437 nan 8.230 nan 0.000 0.431 175 Y N -1.259 118.894 120.300 -0.245 0.000 2.181 175 Y HA -0.262 4.289 4.550 0.001 0.000 0.288 175 Y C 2.509 178.394 175.900 -0.025 0.000 1.146 175 Y CA 0.670 58.662 58.100 -0.180 0.000 1.164 175 Y CB -0.208 38.160 38.460 -0.154 0.000 0.982 175 Y HN 0.184 nan 8.280 nan 0.000 0.515 176 L N -0.128 121.175 121.223 0.134 0.000 2.046 176 L HA -0.252 4.089 4.340 0.001 0.000 0.208 176 L C 2.548 179.478 176.870 0.100 0.000 1.077 176 L CA 1.296 56.218 54.840 0.137 0.000 0.747 176 L CB -0.485 41.648 42.059 0.123 0.000 0.896 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 R N -0.512 119.999 120.500 0.018 0.000 2.083 177 R HA -0.185 4.156 4.340 0.001 0.000 0.237 177 R C 2.334 178.688 176.300 0.089 0.000 1.137 177 R CA 1.323 57.428 56.100 0.009 0.000 0.951 177 R CB -0.232 30.050 30.300 -0.029 0.000 0.851 177 R HN 0.274 nan 8.270 nan 0.000 0.434 178 E N 0.409 120.709 120.200 0.166 0.000 2.031 178 E HA -0.132 4.219 4.350 0.001 0.000 0.193 178 E C 1.999 178.699 176.600 0.166 0.000 0.994 178 E CA 1.507 58.037 56.400 0.216 0.000 0.800 178 E CB -0.238 29.690 29.700 0.380 0.000 0.752 178 E HN 0.332 nan 8.360 nan 0.000 0.447 179 A N 0.954 123.876 122.820 0.171 0.000 1.902 179 A HA -0.146 4.175 4.320 0.001 0.000 0.217 179 A C 2.361 180.017 177.584 0.120 0.000 1.181 179 A CA 1.285 53.411 52.037 0.149 0.000 0.623 179 A CB -0.659 18.452 19.000 0.186 0.000 0.818 179 A HN 0.234 nan 8.150 nan 0.000 0.443 180 I N -0.660 119.981 120.570 0.118 0.000 2.394 180 I HA -0.189 3.981 4.170 0.001 0.000 0.251 180 I C 2.802 178.973 176.117 0.090 0.000 1.136 180 I CA 1.331 62.687 61.300 0.092 0.000 1.425 180 I CB -0.211 37.831 38.000 0.070 0.000 1.079 180 I HN 0.430 nan 8.210 nan 0.000 0.425 181 S N 0.814 116.558 115.700 0.074 0.000 2.356 181 S HA -0.180 4.291 4.470 0.001 0.000 0.223 181 S C 2.192 176.864 174.600 0.120 0.000 1.032 181 S CA 1.212 59.451 58.200 0.065 0.000 1.005 181 S CB -0.022 63.208 63.200 0.049 0.000 0.867 181 S HN 0.208 nan 8.310 nan 0.000 0.449 182 M N 0.999 120.660 119.600 0.101 0.000 2.059 182 M HA -0.056 4.425 4.480 0.001 0.000 0.259 182 M C 2.327 178.676 176.300 0.080 0.000 1.072 182 M CA 1.294 56.645 55.300 0.084 0.000 1.117 182 M CB -1.596 31.044 32.600 0.067 0.000 1.320 182 M HN 0.251 nan 8.290 nan 0.000 0.408 183 V N -0.428 119.531 119.914 0.075 0.000 2.392 183 V HA -0.300 3.821 4.120 0.001 0.000 0.249 183 V C 2.267 178.398 176.094 0.063 0.000 1.059 183 V CA 1.868 64.197 62.300 0.048 0.000 1.051 183 V CB -1.064 30.781 31.823 0.037 0.000 0.658 183 V HN 0.401 nan 8.190 nan 0.000 0.455 184 Y N 1.405 121.692 120.300 -0.022 0.000 2.145 184 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 184 Y C 2.485 178.367 175.900 -0.031 0.000 1.145 184 Y CA 2.094 60.173 58.100 -0.035 0.000 1.148 184 Y CB -0.194 38.239 38.460 -0.044 0.000 0.981 184 Y HN 0.268 nan 8.280 nan 0.000 0.507 185 N N -0.157 118.617 118.700 0.124 0.000 2.409 185 N HA -0.081 4.660 4.740 0.001 0.000 0.179 185 N C -0.477 175.012 175.510 -0.034 0.000 1.032 185 N CA 1.252 54.320 53.050 0.031 0.000 0.898 185 N CB 0.016 38.564 38.487 0.103 0.000 0.971 185 N HN 0.346 nan 8.380 nan 0.000 0.441 186 D N 0.329 120.714 120.400 -0.025 0.000 2.328 186 D HA 0.114 4.755 4.640 0.001 0.000 0.243 186 D C 0.669 176.945 176.300 -0.039 0.000 1.324 186 D CA -0.419 53.561 54.000 -0.033 0.000 0.966 186 D CB 0.227 41.019 40.800 -0.014 0.000 1.324 186 D HN -0.214 nan 8.370 nan 0.000 0.549 187 I N 2.112 122.644 120.570 -0.062 0.000 2.850 187 I HA -0.124 4.046 4.170 0.001 0.000 0.266 187 I C 1.503 177.593 176.117 -0.046 0.000 1.257 187 I CA 1.084 62.349 61.300 -0.059 0.000 1.465 187 I CB -0.189 37.766 38.000 -0.074 0.000 1.091 187 I HN 0.494 nan 8.210 nan 0.000 0.467 188 E N 0.517 120.692 120.200 -0.041 0.000 2.204 188 E HA -0.158 4.192 4.350 0.001 0.000 0.194 188 E C 2.208 178.785 176.600 -0.038 0.000 0.989 188 E CA 0.693 57.071 56.400 -0.037 0.000 0.824 188 E CB -0.107 29.574 29.700 -0.031 0.000 0.756 188 E HN 0.493 nan 8.360 nan 0.000 0.477 189 L N 0.250 121.451 121.223 -0.037 0.000 2.261 189 L HA -0.164 4.176 4.340 0.001 0.000 0.216 189 L C 2.038 178.872 176.870 -0.061 0.000 1.114 189 L CA 0.578 55.391 54.840 -0.045 0.000 0.777 189 L CB -0.305 41.733 42.059 -0.035 0.000 0.910 189 L HN 0.263 nan 8.230 nan 0.000 0.440 190 L N -0.484 120.707 121.223 -0.054 0.000 2.349 190 L HA -0.145 4.195 4.340 0.001 0.000 0.220 190 L C 2.257 179.089 176.870 -0.063 0.000 1.130 190 L CA 1.016 55.821 54.840 -0.059 0.000 0.791 190 L CB -0.751 41.280 42.059 -0.047 0.000 0.918 190 L HN 0.344 nan 8.230 nan 0.000 0.444 191 G N -1.353 107.413 108.800 -0.057 0.000 2.939 191 G HA2 -0.048 3.912 3.960 0.001 0.000 0.210 191 G HA3 -0.048 3.912 3.960 0.001 0.000 0.210 191 G C 0.755 175.620 174.900 -0.059 0.000 1.160 191 G CA 0.648 45.718 45.100 -0.051 0.000 0.770 191 G HN 0.419 nan 8.290 nan 0.000 0.543 192 S N -0.114 115.541 115.700 -0.075 0.000 2.569 192 S HA 0.205 4.676 4.470 0.001 0.000 0.215 192 S C 1.233 175.753 174.600 -0.133 0.000 1.096 192 S CA -0.345 57.806 58.200 -0.082 0.000 1.183 192 S CB -0.255 62.910 63.200 -0.058 0.000 1.324 192 S HN 0.406 nan 8.310 nan 0.000 0.421 193 I N 0.011 120.463 120.570 -0.197 0.000 2.394 193 I HA -0.055 4.116 4.170 0.001 0.000 0.251 193 I C 1.987 177.794 176.117 -0.516 0.000 1.136 193 I CA 1.705 62.774 61.300 -0.384 0.000 1.425 193 I CB -0.538 37.183 38.000 -0.464 0.000 1.079 193 I HN 0.506 nan 8.210 nan 0.000 0.425 194 T N -2.313 112.077 114.554 -0.273 0.000 3.057 194 T HA 0.185 4.535 4.350 0.001 0.000 0.254 194 T C 1.600 176.284 174.700 -0.026 0.000 1.094 194 T CA 0.225 62.269 62.100 -0.094 0.000 1.088 194 T CB -0.149 68.734 68.868 0.025 0.000 0.934 194 T HN 0.443 nan 8.240 nan 0.000 0.497 195 K N 0.531 120.897 120.400 -0.057 0.000 2.242 195 K HA 0.251 4.572 4.320 0.001 0.000 0.200 195 K C 1.581 178.168 176.600 -0.023 0.000 1.050 195 K CA 0.600 56.871 56.287 -0.026 0.000 0.981 195 K CB 0.386 32.869 32.500 -0.029 0.000 0.795 195 K HN 0.243 nan 8.250 nan 0.000 0.477 196 V N 0.416 120.303 119.914 -0.045 0.000 3.103 196 V HA -0.014 4.106 4.120 0.001 0.000 0.229 196 V C 1.877 177.956 176.094 -0.024 0.000 1.304 196 V CA -0.045 62.238 62.300 -0.028 0.000 1.298 196 V CB -0.229 31.576 31.823 -0.031 0.000 1.093 196 V HN 0.122 nan 8.190 nan 0.000 0.489 197 L N -0.201 120.977 121.223 -0.075 0.000 1.934 197 L HA -0.275 4.066 4.340 0.001 0.000 0.227 197 L C 2.612 179.510 176.870 0.046 0.000 1.084 197 L CA 2.664 57.463 54.840 -0.068 0.000 0.790 197 L CB -0.530 41.394 42.059 -0.225 0.000 0.896 197 L HN 0.391 nan 8.230 nan 0.000 0.437 198 Y N -0.478 119.814 120.300 -0.014 0.000 2.151 198 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 198 Y C -0.067 175.806 175.900 -0.045 0.000 1.166 198 Y CA 0.812 58.887 58.100 -0.042 0.000 1.163 198 Y CB -1.647 36.790 38.460 -0.038 0.000 0.974 198 Y HN 0.369 nan 8.280 nan 0.000 0.511 199 P HA -0.135 nan 4.420 nan 0.000 0.214 199 P C 0.874 178.202 177.300 0.047 0.000 1.162 199 P CA 1.927 65.068 63.100 0.067 0.000 0.879 199 P CB 0.010 31.737 31.700 0.045 0.000 0.786 200 D N -0.874 119.553 120.400 0.045 0.000 2.117 200 D HA -0.120 4.520 4.640 0.001 0.000 0.197 200 D C 1.946 178.279 176.300 0.055 0.000 0.987 200 D CA 0.991 55.013 54.000 0.036 0.000 0.829 200 D CB -0.719 40.099 40.800 0.030 0.000 0.961 200 D HN 0.171 nan 8.370 nan 0.000 0.460 201 I N 0.817 121.438 120.570 0.086 0.000 2.252 201 I HA -0.240 3.930 4.170 0.001 0.000 0.245 201 I C 2.421 178.613 176.117 0.125 0.000 1.102 201 I CA 0.900 62.284 61.300 0.140 0.000 1.385 201 I CB -0.265 37.791 38.000 0.093 0.000 1.064 201 I HN -0.064 nan 8.210 nan 0.000 0.414 202 A N 0.849 123.682 122.820 0.023 0.000 1.908 202 A HA -0.284 4.036 4.320 0.001 0.000 0.218 202 A C 2.393 180.006 177.584 0.048 0.000 1.181 202 A CA 2.086 54.123 52.037 -0.001 0.000 0.627 202 A CB -0.532 18.458 19.000 -0.015 0.000 0.818 202 A HN 0.359 nan 8.150 nan 0.000 0.445 203 K N -0.280 120.140 120.400 0.032 0.000 2.057 203 K HA -0.136 4.184 4.320 0.001 0.000 0.206 203 K C 2.153 178.745 176.600 -0.013 0.000 1.050 203 K CA 1.602 57.896 56.287 0.013 0.000 0.935 203 K CB -0.186 32.314 32.500 0.001 0.000 0.715 203 K HN 0.411 nan 8.250 nan 0.000 0.439 204 K N -0.491 119.879 120.400 -0.049 0.000 2.218 204 K HA -0.146 4.175 4.320 0.001 0.000 0.205 204 K C 0.521 176.878 176.600 -0.405 0.000 1.046 204 K CA 1.417 57.559 56.287 -0.241 0.000 0.933 204 K CB 0.029 32.334 32.500 -0.325 0.000 0.728 204 K HN 0.132 nan 8.250 nan 0.000 0.454 205 F N 0.207 120.175 119.950 0.031 0.000 2.698 205 F HA 0.259 4.787 4.527 0.001 0.000 0.304 205 F C -0.329 175.506 175.800 0.059 0.000 1.108 205 F CA -0.722 57.323 58.000 0.075 0.000 1.263 205 F CB 0.140 39.241 39.000 0.170 0.000 1.013 205 F HN -0.027 nan 8.300 nan 0.000 0.532 206 N N 0.615 119.398 118.700 0.138 0.000 2.725 206 N HA -0.208 4.532 4.740 0.001 0.000 0.251 206 N C 0.018 175.588 175.510 0.100 0.000 1.031 206 N CA 1.241 54.346 53.050 0.093 0.000 0.720 206 N CB -0.941 37.592 38.487 0.076 0.000 0.930 206 N HN 0.399 nan 8.380 nan 0.000 0.543 207 T N -2.256 112.353 114.554 0.092 0.000 2.626 207 T HA 0.761 5.112 4.350 0.001 0.000 0.279 207 T C -0.454 174.257 174.700 0.019 0.000 0.983 207 T CA 0.129 62.267 62.100 0.063 0.000 1.059 207 T CB 1.160 70.079 68.868 0.085 0.000 1.396 207 T HN 0.215 nan 8.240 nan 0.000 0.519 208 T N -0.718 113.832 114.554 -0.006 0.000 2.932 208 T HA 0.719 5.070 4.350 0.001 0.000 0.289 208 T C 1.471 176.138 174.700 -0.056 0.000 1.039 208 T CA -0.087 62.002 62.100 -0.018 0.000 1.024 208 T CB 1.235 70.097 68.868 -0.010 0.000 1.090 208 T HN 0.718 nan 8.240 nan 0.000 0.496 209 A N 1.456 124.255 122.820 -0.034 0.000 1.917 209 A HA -0.068 4.252 4.320 0.001 0.000 0.219 209 A C 2.613 180.126 177.584 -0.118 0.000 1.182 209 A CA 2.449 54.462 52.037 -0.039 0.000 0.633 209 A CB -1.469 17.563 19.000 0.053 0.000 0.819 209 A HN 0.972 nan 8.150 nan 0.000 0.448 210 S N -0.643 115.012 115.700 -0.074 0.000 2.370 210 S HA -0.205 4.266 4.470 0.001 0.000 0.226 210 S C 2.160 176.686 174.600 -0.122 0.000 1.033 210 S CA 1.578 59.723 58.200 -0.091 0.000 1.011 210 S CB -0.339 62.834 63.200 -0.045 0.000 0.852 210 S HN 0.644 nan 8.310 nan 0.000 0.457 211 R N 0.059 120.505 120.500 -0.090 0.000 2.115 211 R HA -0.000 4.340 4.340 0.001 0.000 0.230 211 R C 2.254 178.512 176.300 -0.070 0.000 1.111 211 R CA 1.383 57.450 56.100 -0.055 0.000 0.976 211 R CB -0.526 29.770 30.300 -0.006 0.000 0.870 211 R HN 0.324 nan 8.270 nan 0.000 0.445 212 V N 1.434 121.218 119.914 -0.217 0.000 2.270 212 V HA -0.236 3.885 4.120 0.001 0.000 0.245 212 V C 2.530 178.402 176.094 -0.370 0.000 1.043 212 V CA 1.851 63.930 62.300 -0.370 0.000 1.014 212 V CB -0.508 30.985 31.823 -0.549 0.000 0.645 212 V HN 0.351 nan 8.190 nan 0.000 0.447 213 E N 0.558 120.355 120.200 -0.673 0.000 2.085 213 E HA -0.277 4.074 4.350 0.001 0.000 0.194 213 E C 2.439 178.869 176.600 -0.283 0.000 0.994 213 E CA 1.447 57.382 56.400 -0.775 0.000 0.801 213 E CB -0.257 29.009 29.700 -0.722 0.000 0.743 213 E HN 0.320 nan 8.360 nan 0.000 0.453 214 R N 0.452 120.846 120.500 -0.177 0.000 2.070 214 R HA -0.074 4.266 4.340 0.001 0.000 0.233 214 R C 2.267 178.555 176.300 -0.020 0.000 1.137 214 R CA 1.510 57.564 56.100 -0.077 0.000 0.945 214 R CB -0.891 29.372 30.300 -0.063 0.000 0.845 214 R HN 0.219 nan 8.270 nan 0.000 0.430 215 A N 1.048 123.878 122.820 0.017 0.000 1.908 215 A HA -0.154 4.166 4.320 0.001 0.000 0.218 215 A C 2.433 180.044 177.584 0.046 0.000 1.181 215 A CA 1.534 53.607 52.037 0.060 0.000 0.627 215 A CB -0.552 18.532 19.000 0.141 0.000 0.818 215 A HN 0.352 nan 8.150 nan 0.000 0.445 216 I N -1.421 119.175 120.570 0.043 0.000 2.142 216 I HA -0.251 3.919 4.170 0.001 0.000 0.240 216 I C 2.780 178.864 176.117 -0.054 0.000 1.078 216 I CA 1.555 62.858 61.300 0.004 0.000 1.343 216 I CB -0.359 37.663 38.000 0.037 0.000 1.046 216 I HN 0.340 nan 8.210 nan 0.000 0.405 217 R N -0.118 120.358 120.500 -0.040 0.000 2.096 217 R HA -0.283 4.058 4.340 0.001 0.000 0.240 217 R C 2.490 178.771 176.300 -0.031 0.000 1.139 217 R CA 2.141 58.213 56.100 -0.048 0.000 0.952 217 R CB -0.425 29.860 30.300 -0.026 0.000 0.854 217 R HN 0.390 nan 8.270 nan 0.000 0.436 218 H N -0.042 118.979 119.070 -0.082 0.000 2.321 218 H HA -0.032 4.524 4.556 0.001 0.000 0.300 218 H C 1.725 177.004 175.328 -0.083 0.000 1.087 218 H CA 2.004 58.007 56.048 -0.073 0.000 1.319 218 H CB -0.261 29.458 29.762 -0.072 0.000 1.379 218 H HN 0.326 nan 8.280 nan 0.000 0.501 219 A N 0.804 123.527 122.820 -0.161 0.000 1.883 219 A HA -0.164 4.157 4.320 0.001 0.000 0.217 219 A C 2.615 180.060 177.584 -0.232 0.000 1.186 219 A CA 1.926 53.834 52.037 -0.214 0.000 0.624 219 A CB -0.944 17.974 19.000 -0.138 0.000 0.822 219 A HN 0.525 nan 8.150 nan 0.000 0.444 220 I N -0.711 119.702 120.570 -0.262 0.000 2.226 220 I HA -0.234 3.936 4.170 0.001 0.000 0.245 220 I C 2.557 178.612 176.117 -0.102 0.000 1.100 220 I CA 1.742 62.870 61.300 -0.286 0.000 1.374 220 I CB -0.428 37.315 38.000 -0.428 0.000 1.057 220 I HN 0.415 nan 8.210 nan 0.000 0.413 221 E N 1.431 121.549 120.200 -0.135 0.000 2.085 221 E HA -0.179 4.172 4.350 0.001 0.000 0.194 221 E C 2.080 178.652 176.600 -0.046 0.000 0.994 221 E CA 1.657 58.017 56.400 -0.066 0.000 0.801 221 E CB -0.385 29.275 29.700 -0.066 0.000 0.743 221 E HN 0.271 nan 8.360 nan 0.000 0.453 222 V N 0.920 120.712 119.914 -0.203 0.000 2.295 222 V HA -0.245 3.876 4.120 0.001 0.000 0.246 222 V C 2.458 178.529 176.094 -0.038 0.000 1.049 222 V CA 1.876 64.074 62.300 -0.169 0.000 1.024 222 V CB -1.114 30.533 31.823 -0.293 0.000 0.648 222 V HN 0.467 nan 8.190 nan 0.000 0.447 223 A N -1.224 121.601 122.820 0.009 0.000 1.940 223 A HA -0.264 4.057 4.320 0.001 0.000 0.219 223 A C 2.117 179.746 177.584 0.076 0.000 1.176 223 A CA 1.828 53.901 52.037 0.061 0.000 0.631 223 A CB -0.723 18.365 19.000 0.146 0.000 0.814 223 A HN 0.728 nan 8.150 nan 0.000 0.446 224 W N 0.257 121.517 121.300 -0.066 0.000 2.584 224 W HA -0.040 4.620 4.660 0.001 0.000 0.264 224 W C 2.082 178.583 176.519 -0.031 0.000 1.264 224 W CA 1.067 58.393 57.345 -0.031 0.000 1.306 224 W CB 0.047 29.497 29.460 -0.018 0.000 1.110 224 W HN 0.429 nan 8.180 nan 0.000 0.606 225 S N 0.024 115.783 115.700 0.099 0.000 2.303 225 S HA 0.022 4.492 4.470 0.001 0.000 0.207 225 S C 0.906 175.493 174.600 -0.023 0.000 1.025 225 S CA 0.533 58.755 58.200 0.035 0.000 0.953 225 S CB -0.395 62.822 63.200 0.028 0.000 0.932 225 S HN 0.098 nan 8.310 nan 0.000 0.472 226 R N 2.211 122.691 120.500 -0.033 0.000 4.164 226 R HA 0.438 4.779 4.340 0.001 0.000 0.195 226 R C -0.023 176.227 176.300 -0.083 0.000 1.712 226 R CA -0.174 55.895 56.100 -0.051 0.000 1.457 226 R CB -0.439 29.835 30.300 -0.043 0.000 1.387 226 R HN 0.347 nan 8.270 nan 0.000 0.785 227 G N 0.624 109.354 108.800 -0.116 0.000 2.732 227 G HA2 0.066 4.026 3.960 0.001 0.000 0.296 227 G HA3 0.066 4.026 3.960 0.001 0.000 0.296 227 G C -0.935 173.850 174.900 -0.192 0.000 1.448 227 G CA -0.889 44.111 45.100 -0.167 0.000 0.911 227 G HN 0.225 nan 8.290 nan 0.000 0.528 228 N N 1.744 120.339 118.700 -0.174 0.000 2.400 228 N HA 0.023 4.764 4.740 0.001 0.000 0.278 228 N C 1.713 177.095 175.510 -0.214 0.000 1.247 228 N CA -0.071 52.885 53.050 -0.158 0.000 0.970 228 N CB 1.072 39.486 38.487 -0.122 0.000 1.312 228 N HN 0.461 nan 8.380 nan 0.000 0.488 229 I N 0.787 121.229 120.570 -0.214 0.000 2.597 229 I HA -0.296 3.874 4.170 0.001 0.000 0.262 229 I C 0.863 176.880 176.117 -0.168 0.000 1.194 229 I CA 1.299 62.457 61.300 -0.236 0.000 1.437 229 I CB -0.045 37.862 38.000 -0.155 0.000 1.096 229 I HN 0.299 nan 8.210 nan 0.000 0.451 230 D N -0.258 120.063 120.400 -0.132 0.000 2.201 230 D HA -0.066 4.574 4.640 0.001 0.000 0.209 230 D C 2.311 178.545 176.300 -0.109 0.000 0.961 230 D CA 0.809 54.752 54.000 -0.095 0.000 0.861 230 D CB 0.001 40.760 40.800 -0.068 0.000 0.997 230 D HN 0.058 nan 8.370 nan 0.000 0.486 231 S N 0.422 116.044 115.700 -0.131 0.000 2.370 231 S HA -0.134 4.337 4.470 0.001 0.000 0.226 231 S C 2.042 176.530 174.600 -0.187 0.000 1.033 231 S CA 0.690 58.808 58.200 -0.136 0.000 1.011 231 S CB -0.336 62.785 63.200 -0.132 0.000 0.852 231 S HN 0.269 nan 8.310 nan 0.000 0.457 232 I N 1.669 122.091 120.570 -0.247 0.000 2.423 232 I HA -0.190 3.980 4.170 0.001 0.000 0.254 232 I C 2.292 178.262 176.117 -0.244 0.000 1.151 232 I CA 0.793 61.897 61.300 -0.326 0.000 1.421 232 I CB -0.537 37.235 38.000 -0.379 0.000 1.079 232 I HN 0.217 nan 8.210 nan 0.000 0.431 233 S N 0.751 116.377 115.700 -0.124 0.000 2.356 233 S HA -0.197 4.274 4.470 0.001 0.000 0.223 233 S C 2.235 176.824 174.600 -0.018 0.000 1.032 233 S CA 1.711 59.893 58.200 -0.030 0.000 1.005 233 S CB -0.467 62.723 63.200 -0.018 0.000 0.867 233 S HN 0.666 nan 8.310 nan 0.000 0.449 234 S N 3.393 119.061 115.700 -0.054 0.000 2.365 234 S HA -0.125 4.346 4.470 0.001 0.000 0.221 234 S C 1.924 176.515 174.600 -0.015 0.000 1.037 234 S CA 1.487 59.669 58.200 -0.030 0.000 1.060 234 S CB -1.254 61.919 63.200 -0.044 0.000 0.974 234 S HN 0.469 nan 8.310 nan 0.000 0.427 235 L N 0.089 121.251 121.223 -0.102 0.000 2.051 235 L HA -0.035 4.305 4.340 0.001 0.000 0.214 235 L C 1.346 178.346 176.870 0.216 0.000 1.076 235 L CA 1.285 56.075 54.840 -0.083 0.000 0.758 235 L CB -0.866 40.960 42.059 -0.388 0.000 0.890 235 L HN 0.317 nan 8.230 nan 0.000 0.433 246 K N 1.790 122.047 120.400 -0.238 0.000 2.286 246 K HA 0.471 4.792 4.320 0.001 0.000 0.256 246 K C -2.337 173.930 176.600 -0.555 0.000 0.999 246 K CA -0.567 55.177 56.287 -0.905 0.000 0.908 246 K CB 0.027 31.952 32.500 -0.958 0.000 0.981 246 K HN 0.293 nan 8.250 nan 0.000 0.500 247 P HA 0.114 nan 4.420 nan 0.000 0.278 247 P C -0.828 176.361 177.300 -0.185 0.000 1.266 247 P CA -0.420 62.518 63.100 -0.270 0.000 0.807 247 P CB 0.943 32.567 31.700 -0.127 0.000 1.094 248 T N -2.169 112.344 114.554 -0.068 0.000 2.912 248 T HA 0.251 4.602 4.350 0.001 0.000 0.280 248 T C 1.206 175.926 174.700 0.034 0.000 0.989 248 T CA -0.464 61.618 62.100 -0.031 0.000 0.995 248 T CB 0.327 69.193 68.868 -0.003 0.000 1.077 248 T HN 0.098 nan 8.240 nan 0.000 0.531 249 N N 0.976 119.713 118.700 0.061 0.000 2.007 249 N HA -0.121 4.620 4.740 0.001 0.000 0.197 249 N C 2.230 177.841 175.510 0.168 0.000 1.050 249 N CA 1.823 54.954 53.050 0.135 0.000 0.856 249 N CB -1.107 37.506 38.487 0.211 0.000 1.050 249 N HN 0.639 nan 8.380 nan 0.000 0.423 250 S N 0.613 116.379 115.700 0.109 0.000 2.365 250 S HA -0.205 4.266 4.470 0.001 0.000 0.225 250 S C 1.836 176.464 174.600 0.048 0.000 1.039 250 S CA 1.289 59.522 58.200 0.055 0.000 1.033 250 S CB -0.346 62.858 63.200 0.006 0.000 0.887 250 S HN 0.476 nan 8.310 nan 0.000 0.447 251 E N -0.066 120.159 120.200 0.042 0.000 2.077 251 E HA -0.193 4.158 4.350 0.001 0.000 0.193 251 E C 1.867 178.483 176.600 0.027 0.000 0.989 251 E CA 1.061 57.469 56.400 0.014 0.000 0.800 251 E CB -0.202 29.500 29.700 0.003 0.000 0.746 251 E HN 0.529 nan 8.360 nan 0.000 0.452 252 F N 1.235 121.165 119.950 -0.033 0.000 2.075 252 F HA -0.158 4.369 4.527 0.001 0.000 0.297 252 F C 2.014 177.829 175.800 0.024 0.000 1.113 252 F CA 1.647 59.652 58.000 0.008 0.000 1.218 252 F CB -0.193 38.816 39.000 0.014 0.000 0.984 252 F HN -0.004 nan 8.300 nan 0.000 0.472 253 I N 0.339 121.017 120.570 0.179 0.000 2.208 253 I HA -0.342 3.828 4.170 0.001 0.000 0.245 253 I C 2.649 178.739 176.117 -0.045 0.000 1.097 253 I CA 1.347 62.703 61.300 0.092 0.000 1.363 253 I CB -0.979 37.108 38.000 0.146 0.000 1.051 253 I HN 0.263 nan 8.210 nan 0.000 0.413 254 A N 0.119 122.905 122.820 -0.058 0.000 1.930 254 A HA -0.194 4.126 4.320 0.001 0.000 0.217 254 A C 2.381 179.862 177.584 -0.171 0.000 1.175 254 A CA 1.315 53.300 52.037 -0.087 0.000 0.627 254 A CB -0.527 18.431 19.000 -0.071 0.000 0.815 254 A HN 0.366 nan 8.150 nan 0.000 0.443 255 M N 0.092 119.528 119.600 -0.274 0.000 2.080 255 M HA -0.174 4.306 4.480 0.001 0.000 0.260 255 M C 2.191 178.177 176.300 -0.523 0.000 1.068 255 M CA 2.336 57.349 55.300 -0.479 0.000 1.109 255 M CB -0.264 31.945 32.600 -0.651 0.000 1.342 255 M HN 0.447 nan 8.290 nan 0.000 0.405 256 V N -2.119 117.538 119.914 -0.429 0.000 2.379 256 V HA -0.050 4.070 4.120 0.001 0.000 0.245 256 V C 2.259 178.303 176.094 -0.084 0.000 1.044 256 V CA 1.539 63.710 62.300 -0.215 0.000 1.036 256 V CB -1.915 29.809 31.823 -0.164 0.000 0.664 256 V HN 0.449 nan 8.190 nan 0.000 0.453 257 A N 0.520 123.310 122.820 -0.051 0.000 1.978 257 A HA -0.278 4.043 4.320 0.001 0.000 0.220 257 A C 1.942 179.572 177.584 0.076 0.000 1.170 257 A CA 2.329 54.413 52.037 0.079 0.000 0.636 257 A CB -0.932 18.113 19.000 0.076 0.000 0.810 257 A HN 0.678 nan 8.150 nan 0.000 0.448 258 D N -0.795 119.582 120.400 -0.037 0.000 2.137 258 D HA -0.125 4.516 4.640 0.001 0.000 0.202 258 D C 1.978 178.265 176.300 -0.023 0.000 0.970 258 D CA 1.451 55.422 54.000 -0.048 0.000 0.837 258 D CB -0.110 40.626 40.800 -0.106 0.000 0.981 258 D HN 0.473 nan 8.370 nan 0.000 0.475 259 K N -0.070 120.296 120.400 -0.058 0.000 2.103 259 K HA -0.113 4.208 4.320 0.001 0.000 0.207 259 K C 2.046 178.685 176.600 0.066 0.000 1.048 259 K CA 0.970 57.257 56.287 -0.000 0.000 0.930 259 K CB -0.096 32.420 32.500 0.027 0.000 0.716 259 K HN 0.214 nan 8.250 nan 0.000 0.444 260 L N 0.100 121.378 121.223 0.091 0.000 2.131 260 L HA -0.059 4.281 4.340 0.001 0.000 0.206 260 L C 2.666 179.697 176.870 0.269 0.000 1.087 260 L CA 0.603 55.526 54.840 0.139 0.000 0.767 260 L CB -0.318 41.778 42.059 0.062 0.000 0.917 260 L HN 0.139 nan 8.230 nan 0.000 0.441 261 R N 0.657 121.303 120.500 0.244 0.000 2.083 261 R HA -0.162 4.178 4.340 0.001 0.000 0.237 261 R C 2.048 178.424 176.300 0.128 0.000 1.137 261 R CA 1.708 57.882 56.100 0.123 0.000 0.951 261 R CB -0.594 29.690 30.300 -0.026 0.000 0.851 261 R HN 0.106 nan 8.270 nan 0.000 0.434 262 L N 0.816 122.092 121.223 0.089 0.000 2.109 262 L HA -0.005 4.336 4.340 0.001 0.000 0.207 262 L C 1.711 178.641 176.870 0.101 0.000 1.086 262 L CA 1.699 56.582 54.840 0.072 0.000 0.760 262 L CB -0.521 41.561 42.059 0.039 0.000 0.910 262 L HN 0.255 nan 8.230 nan 0.000 0.437 263 E N -1.684 118.586 120.200 0.116 0.000 2.516 263 E HA -0.119 4.232 4.350 0.001 0.000 0.199 263 E C 0.581 177.286 176.600 0.174 0.000 1.069 263 E CA -0.054 56.415 56.400 0.116 0.000 0.876 263 E CB -0.200 29.557 29.700 0.094 0.000 0.843 263 E HN 0.559 nan 8.360 nan 0.000 0.530 264 H N 0.000 119.118 119.070 0.081 0.000 2.539 264 H HA 0.000 4.556 4.556 0.001 0.000 0.296 264 H CA 0.000 56.101 56.048 0.089 0.000 1.023 264 H CB 0.000 29.822 29.762 0.099 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496