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_C DATA FIRST_RESID 151 DATA SEQUENCE KNLDASITSI IHEIGVPAHI KGYLYLREAI SMVYNDIELL GSITKVLYPD DATA SEQUENCE IAKKFNTTAS RVERAIRHAI EVAWSRGNID SISSLFGYTX XXXKAKPTNS DATA SEQUENCE EFIAMVADKL RLEHKA 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.590 176.600 -0.017 0.000 0.988 151 K CA 0.000 56.289 56.287 0.003 0.000 0.838 151 K CB 0.000 32.507 32.500 0.011 0.000 1.064 152 N N 1.178 119.868 118.700 -0.016 0.000 2.746 152 N HA -0.202 4.538 4.740 0.000 0.000 0.250 152 N C 0.296 175.779 175.510 -0.045 0.000 1.055 152 N CA 0.464 53.504 53.050 -0.017 0.000 0.699 152 N CB -0.503 37.983 38.487 -0.003 0.000 0.919 152 N HN 0.307 nan 8.380 nan 0.000 0.548 153 L N 0.250 121.423 121.223 -0.083 0.000 1.971 153 L HA -0.256 4.084 4.340 0.000 0.000 0.215 153 L C 1.871 178.679 176.870 -0.104 0.000 1.072 153 L CA 2.000 56.743 54.840 -0.162 0.000 0.758 153 L CB -0.362 41.560 42.059 -0.228 0.000 0.889 153 L HN 0.402 nan 8.230 nan 0.000 0.433 154 D N -0.096 120.270 120.400 -0.056 0.000 2.154 154 D HA -0.277 4.363 4.640 0.000 0.000 0.190 154 D C 2.036 178.333 176.300 -0.006 0.000 1.003 154 D CA 1.818 55.804 54.000 -0.023 0.000 0.849 154 D CB -0.131 40.675 40.800 0.010 0.000 0.942 154 D HN 0.491 nan 8.370 nan 0.000 0.446 155 A N 0.676 123.500 122.820 0.007 0.000 1.902 155 A HA -0.159 4.161 4.320 0.000 0.000 0.217 155 A C 2.523 180.123 177.584 0.026 0.000 1.181 155 A CA 2.040 54.097 52.037 0.033 0.000 0.623 155 A CB -0.551 18.465 19.000 0.027 0.000 0.818 155 A HN 0.188 nan 8.150 nan 0.000 0.443 156 S N 0.046 115.738 115.700 -0.012 0.000 2.348 156 S HA -0.137 4.333 4.470 0.000 0.000 0.221 156 S C 1.836 176.426 174.600 -0.016 0.000 1.033 156 S CA 1.567 59.755 58.200 -0.020 0.000 1.010 156 S CB -0.549 62.613 63.200 -0.064 0.000 0.891 156 S HN 0.554 nan 8.310 nan 0.000 0.442 157 I N 1.489 122.032 120.570 -0.045 0.000 2.163 157 I HA -0.206 3.964 4.170 0.000 0.000 0.243 157 I C 2.532 178.635 176.117 -0.023 0.000 1.085 157 I CA 1.323 62.597 61.300 -0.044 0.000 1.347 157 I CB -1.232 36.727 38.000 -0.069 0.000 1.044 157 I HN 0.288 nan 8.210 nan 0.000 0.408 158 T N -0.078 114.473 114.554 -0.005 0.000 2.684 158 T HA -0.225 4.125 4.350 0.000 0.000 0.267 158 T C 2.120 176.961 174.700 0.235 0.000 1.036 158 T CA 1.936 64.058 62.100 0.036 0.000 1.148 158 T CB -0.371 68.598 68.868 0.169 0.000 0.863 158 T HN 0.349 nan 8.240 nan 0.000 0.436 159 S N 0.608 116.441 115.700 0.222 0.000 2.374 159 S HA -0.111 4.359 4.470 0.000 0.000 0.227 159 S C 2.020 176.716 174.600 0.159 0.000 1.037 159 S CA 1.155 59.478 58.200 0.205 0.000 1.024 159 S CB -0.551 62.704 63.200 0.090 0.000 0.861 159 S HN 0.471 nan 8.310 nan 0.000 0.456 160 I N 2.299 122.922 120.570 0.089 0.000 2.163 160 I HA -0.153 4.017 4.170 0.000 0.000 0.240 160 I C 2.304 178.479 176.117 0.096 0.000 1.081 160 I CA 1.573 62.915 61.300 0.070 0.000 1.353 160 I CB -0.541 37.477 38.000 0.031 0.000 1.054 160 I HN 0.431 nan 8.210 nan 0.000 0.407 161 I N -1.264 119.347 120.570 0.068 0.000 2.567 161 I HA -0.262 3.908 4.170 0.000 0.000 0.257 161 I C 2.449 178.617 176.117 0.085 0.000 1.184 161 I CA 1.552 62.902 61.300 0.084 0.000 1.451 161 I CB -1.161 36.846 38.000 0.013 0.000 1.089 161 I HN 0.318 nan 8.210 nan 0.000 0.441 162 H N 1.875 121.034 119.070 0.148 0.000 2.321 162 H HA -0.101 4.455 4.556 0.000 0.000 0.300 162 H C 2.090 177.473 175.328 0.091 0.000 1.087 162 H CA 1.998 58.127 56.048 0.136 0.000 1.319 162 H CB -0.105 29.724 29.762 0.111 0.000 1.379 162 H HN 0.530 nan 8.280 nan 0.000 0.501 163 E N 0.288 120.610 120.200 0.203 0.000 2.058 163 E HA -0.137 4.213 4.350 0.000 0.000 0.194 163 E C 2.287 178.952 176.600 0.108 0.000 0.997 163 E CA 0.844 57.317 56.400 0.121 0.000 0.801 163 E CB 0.061 29.813 29.700 0.086 0.000 0.746 163 E HN 0.293 nan 8.360 nan 0.000 0.450 164 I N -0.450 120.197 120.570 0.128 0.000 2.335 164 I HA -0.134 4.036 4.170 0.000 0.000 0.251 164 I C 1.686 177.865 176.117 0.104 0.000 1.129 164 I CA 1.617 62.999 61.300 0.136 0.000 1.402 164 I CB -1.136 36.995 38.000 0.219 0.000 1.069 164 I HN 0.370 nan 8.210 nan 0.000 0.424 165 G N 0.793 109.658 108.800 0.108 0.000 2.145 165 G HA2 -0.158 3.802 3.960 0.000 0.000 0.176 165 G HA3 -0.158 3.802 3.960 0.000 0.000 0.176 165 G C 0.028 174.964 174.900 0.059 0.000 1.013 165 G CA -0.096 45.051 45.100 0.079 0.000 0.689 165 G HN 0.126 nan 8.290 nan 0.000 0.506 166 V N 2.711 122.672 119.914 0.077 0.000 2.432 166 V HA 0.432 4.552 4.120 0.000 0.000 0.271 166 V C -0.907 175.212 176.094 0.042 0.000 1.046 166 V CA -1.213 61.116 62.300 0.048 0.000 0.945 166 V CB 1.218 33.093 31.823 0.087 0.000 0.992 166 V HN 0.341 nan 8.190 nan 0.000 0.471 167 P HA 0.161 nan 4.420 nan 0.000 0.271 167 P C 0.403 177.461 177.300 -0.402 0.000 1.216 167 P CA -0.242 62.800 63.100 -0.097 0.000 0.776 167 P CB 1.433 33.148 31.700 0.024 0.000 0.881 168 A N 2.754 125.203 122.820 -0.617 0.000 2.172 168 A HA -0.157 4.163 4.320 0.000 0.000 0.216 168 A C 1.703 178.921 177.584 -0.610 0.000 1.154 168 A CA 0.983 52.231 52.037 -1.315 0.000 0.701 168 A CB -1.303 17.209 19.000 -0.812 0.000 0.789 168 A HN 0.781 nan 8.150 nan 0.000 0.465 169 H N -0.367 118.496 119.070 -0.344 0.000 2.539 169 H HA 0.263 4.819 4.556 0.000 0.000 0.269 169 H C 0.613 175.857 175.328 -0.140 0.000 0.980 169 H CA 0.225 56.160 56.048 -0.188 0.000 1.152 169 H CB -0.863 28.825 29.762 -0.123 0.000 1.407 169 H HN 0.600 nan 8.280 nan 0.000 0.564 170 I N -1.659 118.590 120.570 -0.534 0.000 2.783 170 I HA 0.260 4.430 4.170 0.000 0.000 0.312 170 I C 0.817 176.759 176.117 -0.292 0.000 0.988 170 I CA -1.146 59.924 61.300 -0.383 0.000 1.182 170 I CB 1.706 39.491 38.000 -0.357 0.000 1.368 170 I HN -0.323 nan 8.210 nan 0.000 0.511 171 K N 3.055 123.251 120.400 -0.340 0.000 2.103 171 K HA 0.006 4.326 4.320 0.000 0.000 0.204 171 K C 1.915 177.969 176.600 -0.910 0.000 1.052 171 K CA 1.434 57.327 56.287 -0.656 0.000 0.945 171 K CB -0.643 31.480 32.500 -0.629 0.000 0.722 171 K HN 0.998 nan 8.250 nan 0.000 0.443 172 G N 0.523 109.037 108.800 -0.478 0.000 2.485 172 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 172 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 172 G C 1.523 176.272 174.900 -0.251 0.000 1.115 172 G CA 0.748 45.663 45.100 -0.309 0.000 0.751 172 G HN 0.342 nan 8.290 nan 0.000 0.567 173 Y N 0.974 121.057 120.300 -0.361 0.000 2.089 173 Y HA -0.065 4.485 4.550 0.000 0.000 0.282 173 Y C 2.620 178.365 175.900 -0.257 0.000 1.139 173 Y CA 1.545 59.485 58.100 -0.267 0.000 1.123 173 Y CB -0.237 38.078 38.460 -0.242 0.000 0.980 173 Y HN 0.106 nan 8.280 nan 0.000 0.493 174 L N -0.891 120.184 121.223 -0.246 0.000 2.046 174 L HA -0.276 4.064 4.340 0.000 0.000 0.208 174 L C 2.345 179.016 176.870 -0.332 0.000 1.077 174 L CA 1.709 56.347 54.840 -0.337 0.000 0.747 174 L CB -0.988 40.797 42.059 -0.457 0.000 0.896 174 L HN 0.378 nan 8.230 nan 0.000 0.432 175 Y N -0.386 119.655 120.300 -0.432 0.000 2.200 175 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 175 Y C 2.635 178.440 175.900 -0.158 0.000 1.137 175 Y CA 0.242 58.142 58.100 -0.333 0.000 1.163 175 Y CB -0.184 38.106 38.460 -0.282 0.000 0.988 175 Y HN 0.095 nan 8.280 nan 0.000 0.518 176 L N 0.078 121.292 121.223 -0.015 0.000 2.042 176 L HA -0.267 4.073 4.340 0.000 0.000 0.210 176 L C 2.741 179.611 176.870 0.001 0.000 1.076 176 L CA 1.384 56.231 54.840 0.012 0.000 0.749 176 L CB -0.428 41.610 42.059 -0.036 0.000 0.893 176 L HN 0.212 nan 8.230 nan 0.000 0.432 177 R N -0.204 120.227 120.500 -0.117 0.000 2.073 177 R HA -0.191 4.149 4.340 0.000 0.000 0.234 177 R C 2.314 178.626 176.300 0.020 0.000 1.134 177 R CA 1.405 57.445 56.100 -0.100 0.000 0.952 177 R CB -0.059 30.115 30.300 -0.210 0.000 0.850 177 R HN 0.195 nan 8.270 nan 0.000 0.433 178 E N 0.383 120.631 120.200 0.080 0.000 2.058 178 E HA -0.181 4.169 4.350 0.000 0.000 0.194 178 E C 1.839 178.521 176.600 0.136 0.000 0.997 178 E CA 1.454 57.952 56.400 0.164 0.000 0.801 178 E CB -0.366 29.510 29.700 0.294 0.000 0.746 178 E HN 0.468 nan 8.360 nan 0.000 0.450 179 A N 1.162 124.062 122.820 0.134 0.000 1.865 179 A HA -0.201 4.119 4.320 0.000 0.000 0.217 179 A C 2.411 180.073 177.584 0.131 0.000 1.191 179 A CA 1.747 53.871 52.037 0.145 0.000 0.623 179 A CB -0.855 18.252 19.000 0.179 0.000 0.826 179 A HN 0.255 nan 8.150 nan 0.000 0.444 180 I N -0.645 119.998 120.570 0.122 0.000 2.208 180 I HA -0.239 3.931 4.170 0.000 0.000 0.245 180 I C 2.841 179.033 176.117 0.126 0.000 1.097 180 I CA 1.559 62.930 61.300 0.118 0.000 1.363 180 I CB -0.367 37.686 38.000 0.088 0.000 1.051 180 I HN 0.436 nan 8.210 nan 0.000 0.413 181 S N 0.630 116.386 115.700 0.093 0.000 2.356 181 S HA -0.191 4.279 4.470 0.000 0.000 0.223 181 S C 2.173 176.867 174.600 0.157 0.000 1.032 181 S CA 1.319 59.576 58.200 0.095 0.000 1.005 181 S CB -0.042 63.196 63.200 0.063 0.000 0.867 181 S HN 0.211 nan 8.310 nan 0.000 0.449 182 M N 0.941 120.618 119.600 0.129 0.000 2.067 182 M HA -0.033 4.447 4.480 0.000 0.000 0.260 182 M C 2.311 178.676 176.300 0.108 0.000 1.069 182 M CA 1.247 56.614 55.300 0.112 0.000 1.117 182 M CB -1.629 31.027 32.600 0.093 0.000 1.334 182 M HN 0.239 nan 8.290 nan 0.000 0.407 183 V N -0.476 119.503 119.914 0.108 0.000 2.407 183 V HA -0.285 3.835 4.120 0.000 0.000 0.248 183 V C 2.230 178.377 176.094 0.089 0.000 1.055 183 V CA 1.616 63.963 62.300 0.080 0.000 1.049 183 V CB -0.986 30.884 31.823 0.079 0.000 0.662 183 V HN 0.382 nan 8.190 nan 0.000 0.455 184 Y N 2.131 122.443 120.300 0.020 0.000 2.030 184 Y HA -0.300 4.250 4.550 0.000 0.000 0.274 184 Y C 2.538 178.445 175.900 0.011 0.000 1.153 184 Y CA 2.360 60.468 58.100 0.014 0.000 1.115 184 Y CB -0.517 37.953 38.460 0.017 0.000 0.969 184 Y HN 0.291 nan 8.280 nan 0.000 0.488 185 N N -0.141 118.637 118.700 0.129 0.000 2.364 185 N HA -0.138 4.602 4.740 0.000 0.000 0.183 185 N C -0.165 175.317 175.510 -0.046 0.000 1.022 185 N CA 1.590 54.650 53.050 0.017 0.000 0.883 185 N CB -0.151 38.421 38.487 0.140 0.000 0.965 185 N HN 0.412 nan 8.380 nan 0.000 0.438 186 D N 0.409 120.795 120.400 -0.023 0.000 2.621 186 D HA 0.091 4.731 4.640 0.000 0.000 0.274 186 D C 1.034 177.317 176.300 -0.029 0.000 1.215 186 D CA -0.420 53.563 54.000 -0.028 0.000 0.810 186 D CB -0.012 40.787 40.800 -0.002 0.000 1.248 186 D HN -0.181 nan 8.370 nan 0.000 0.517 187 I N 1.233 121.769 120.570 -0.057 0.000 2.367 187 I HA -0.248 3.922 4.170 0.000 0.000 0.256 187 I C 1.655 177.754 176.117 -0.030 0.000 1.132 187 I CA 1.551 62.824 61.300 -0.046 0.000 1.397 187 I CB -0.094 37.868 38.000 -0.064 0.000 1.074 187 I HN 0.511 nan 8.210 nan 0.000 0.435 188 E N 0.389 120.571 120.200 -0.030 0.000 2.150 188 E HA -0.201 4.149 4.350 0.000 0.000 0.193 188 E C 2.319 178.904 176.600 -0.025 0.000 0.985 188 E CA 0.589 56.974 56.400 -0.026 0.000 0.814 188 E CB -0.070 29.615 29.700 -0.025 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.466 189 L N 0.735 121.946 121.223 -0.019 0.000 2.349 189 L HA -0.203 4.137 4.340 0.000 0.000 0.220 189 L C 2.312 179.159 176.870 -0.039 0.000 1.130 189 L CA 0.501 55.328 54.840 -0.023 0.000 0.791 189 L CB -0.322 41.734 42.059 -0.005 0.000 0.918 189 L HN 0.302 nan 8.230 nan 0.000 0.444 190 L N -0.499 120.706 121.223 -0.030 0.000 2.079 190 L HA -0.175 4.165 4.340 0.000 0.000 0.210 190 L C 2.631 179.468 176.870 -0.056 0.000 1.081 190 L CA 1.368 56.185 54.840 -0.037 0.000 0.752 190 L CB -0.959 41.088 42.059 -0.019 0.000 0.896 190 L HN 0.332 nan 8.230 nan 0.000 0.433 191 G N -0.754 108.018 108.800 -0.047 0.000 2.418 191 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 191 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 191 G C 1.236 176.097 174.900 -0.064 0.000 1.158 191 G CA 0.908 45.979 45.100 -0.048 0.000 0.771 191 G HN 0.499 nan 8.290 nan 0.000 0.545 192 S N -0.247 115.409 115.700 -0.073 0.000 2.506 192 S HA 0.335 4.805 4.470 0.000 0.000 0.245 192 S C 1.547 176.064 174.600 -0.139 0.000 1.088 192 S CA -0.446 57.703 58.200 -0.084 0.000 1.099 192 S CB 0.356 63.522 63.200 -0.057 0.000 0.805 192 S HN 0.323 nan 8.310 nan 0.000 0.461 193 I N 2.675 123.121 120.570 -0.206 0.000 2.143 193 I HA -0.318 3.852 4.170 0.000 0.000 0.245 193 I C 2.563 178.350 176.117 -0.550 0.000 1.068 193 I CA 2.218 63.269 61.300 -0.415 0.000 1.326 193 I CB -0.367 37.334 38.000 -0.498 0.000 1.028 193 I HN 0.606 nan 8.210 nan 0.000 0.412 194 T N -2.431 111.915 114.554 -0.347 0.000 2.995 194 T HA -0.103 4.247 4.350 0.000 0.000 0.269 194 T C 1.676 176.340 174.700 -0.060 0.000 1.091 194 T CA 0.981 62.979 62.100 -0.169 0.000 1.128 194 T CB -0.187 68.649 68.868 -0.054 0.000 0.891 194 T HN 0.420 nan 8.240 nan 0.000 0.492 195 K N -0.006 120.349 120.400 -0.075 0.000 2.370 195 K HA 0.339 4.659 4.320 0.000 0.000 0.194 195 K C 1.530 178.114 176.600 -0.027 0.000 1.070 195 K CA 0.120 56.388 56.287 -0.032 0.000 0.998 195 K CB 0.747 33.230 32.500 -0.029 0.000 0.911 195 K HN 0.195 nan 8.250 nan 0.000 0.533 196 V N 0.569 120.452 119.914 -0.051 0.000 3.001 196 V HA -0.010 4.110 4.120 0.000 0.000 0.228 196 V C 1.852 177.937 176.094 -0.016 0.000 1.204 196 V CA 0.122 62.405 62.300 -0.029 0.000 1.247 196 V CB -0.243 31.561 31.823 -0.032 0.000 1.093 196 V HN 0.138 nan 8.190 nan 0.000 0.504 197 L N -0.351 120.839 121.223 -0.056 0.000 1.943 197 L HA -0.242 4.098 4.340 0.000 0.000 0.215 197 L C 2.639 179.577 176.870 0.114 0.000 1.074 197 L CA 2.546 57.381 54.840 -0.008 0.000 0.759 197 L CB -0.560 41.447 42.059 -0.086 0.000 0.888 197 L HN 0.420 nan 8.230 nan 0.000 0.433 198 Y N -0.205 120.086 120.300 -0.014 0.000 2.114 198 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 198 Y C 0.058 175.928 175.900 -0.050 0.000 1.165 198 Y CA 0.874 58.949 58.100 -0.043 0.000 1.148 198 Y CB -1.790 36.646 38.460 -0.039 0.000 0.972 198 Y HN 0.356 nan 8.280 nan 0.000 0.504 199 P HA -0.143 nan 4.420 nan 0.000 0.215 199 P C 0.798 178.123 177.300 0.043 0.000 1.153 199 P CA 1.950 65.087 63.100 0.061 0.000 0.853 199 P CB -0.016 31.710 31.700 0.042 0.000 0.788 200 D N -1.016 119.414 120.400 0.050 0.000 2.144 200 D HA -0.079 4.561 4.640 0.000 0.000 0.200 200 D C 1.989 178.328 176.300 0.065 0.000 0.978 200 D CA 0.908 54.935 54.000 0.045 0.000 0.833 200 D CB -0.602 40.225 40.800 0.046 0.000 0.961 200 D HN 0.202 nan 8.370 nan 0.000 0.470 201 I N 0.961 121.582 120.570 0.084 0.000 2.252 201 I HA -0.198 3.972 4.170 0.000 0.000 0.245 201 I C 2.416 178.574 176.117 0.069 0.000 1.102 201 I CA 0.796 62.166 61.300 0.116 0.000 1.385 201 I CB -0.195 37.820 38.000 0.025 0.000 1.064 201 I HN -0.078 nan 8.210 nan 0.000 0.414 202 A N 0.726 123.526 122.820 -0.033 0.000 1.933 202 A HA -0.263 4.058 4.320 0.000 0.000 0.218 202 A C 2.361 179.955 177.584 0.016 0.000 1.175 202 A CA 1.848 53.852 52.037 -0.056 0.000 0.628 202 A CB -0.482 18.484 19.000 -0.056 0.000 0.814 202 A HN 0.321 nan 8.150 nan 0.000 0.444 203 K N -0.175 120.235 120.400 0.017 0.000 1.985 203 K HA -0.186 4.134 4.320 0.000 0.000 0.210 203 K C 2.223 178.811 176.600 -0.020 0.000 1.047 203 K CA 1.846 58.135 56.287 0.003 0.000 0.932 203 K CB -0.217 32.283 32.500 0.000 0.000 0.716 203 K HN 0.423 nan 8.250 nan 0.000 0.439 204 K N -0.430 119.944 120.400 -0.044 0.000 2.103 204 K HA -0.147 4.173 4.320 0.000 0.000 0.207 204 K C 1.102 177.485 176.600 -0.361 0.000 1.048 204 K CA 1.577 57.742 56.287 -0.205 0.000 0.930 204 K CB -0.042 32.309 32.500 -0.248 0.000 0.716 204 K HN 0.116 nan 8.250 nan 0.000 0.444 205 F N 1.011 120.966 119.950 0.009 0.000 2.641 205 F HA 0.236 4.763 4.527 0.000 0.000 0.302 205 F C -0.483 175.343 175.800 0.045 0.000 1.098 205 F CA -0.380 57.656 58.000 0.060 0.000 1.318 205 F CB -0.292 38.798 39.000 0.150 0.000 1.035 205 F HN 0.064 nan 8.300 nan 0.000 0.551 206 N N 0.668 119.430 118.700 0.104 0.000 2.641 206 N HA -0.207 4.533 4.740 0.000 0.000 0.267 206 N C -0.024 175.539 175.510 0.087 0.000 1.087 206 N CA 0.791 53.885 53.050 0.073 0.000 0.731 206 N CB -0.882 37.642 38.487 0.062 0.000 0.886 206 N HN 0.352 nan 8.380 nan 0.000 0.547 207 T N -1.828 112.762 114.554 0.061 0.000 2.630 207 T HA 0.662 5.012 4.350 0.000 0.000 0.300 207 T C -0.947 173.750 174.700 -0.005 0.000 1.261 207 T CA 0.116 62.237 62.100 0.036 0.000 1.060 207 T CB 1.248 70.146 68.868 0.050 0.000 1.670 207 T HN 0.288 nan 8.240 nan 0.000 0.473 208 T N -0.472 114.067 114.554 -0.024 0.000 2.940 208 T HA 0.741 5.091 4.350 0.000 0.000 0.288 208 T C 1.467 176.128 174.700 -0.064 0.000 1.033 208 T CA 0.010 62.092 62.100 -0.029 0.000 1.033 208 T CB 1.310 70.170 68.868 -0.013 0.000 1.079 208 T HN 0.771 nan 8.240 nan 0.000 0.496 209 A N 1.479 124.280 122.820 -0.031 0.000 1.908 209 A HA -0.051 4.269 4.320 0.000 0.000 0.218 209 A C 2.612 180.152 177.584 -0.073 0.000 1.181 209 A CA 2.373 54.399 52.037 -0.018 0.000 0.627 209 A CB -1.438 17.608 19.000 0.076 0.000 0.818 209 A HN 0.986 nan 8.150 nan 0.000 0.445 210 S N -0.447 115.230 115.700 -0.038 0.000 2.353 210 S HA -0.213 4.257 4.470 0.000 0.000 0.222 210 S C 2.165 176.715 174.600 -0.084 0.000 1.035 210 S CA 1.527 59.700 58.200 -0.045 0.000 1.025 210 S CB -0.380 62.810 63.200 -0.016 0.000 0.902 210 S HN 0.630 nan 8.310 nan 0.000 0.440 211 R N 0.066 120.526 120.500 -0.067 0.000 2.152 211 R HA -0.004 4.336 4.340 0.000 0.000 0.232 211 R C 2.216 178.485 176.300 -0.053 0.000 1.117 211 R CA 1.241 57.317 56.100 -0.040 0.000 0.981 211 R CB -0.497 29.804 30.300 0.001 0.000 0.870 211 R HN 0.359 nan 8.270 nan 0.000 0.451 212 V N 1.201 120.995 119.914 -0.200 0.000 2.323 212 V HA -0.196 3.924 4.120 0.000 0.000 0.244 212 V C 2.550 178.416 176.094 -0.380 0.000 1.041 212 V CA 1.633 63.727 62.300 -0.344 0.000 1.025 212 V CB -0.388 31.084 31.823 -0.586 0.000 0.656 212 V HN 0.300 nan 8.190 nan 0.000 0.451 213 E N 0.810 120.649 120.200 -0.602 0.000 2.038 213 E HA -0.274 4.076 4.350 0.000 0.000 0.195 213 E C 2.428 178.877 176.600 -0.253 0.000 1.000 213 E CA 1.482 57.486 56.400 -0.660 0.000 0.803 213 E CB -0.342 29.114 29.700 -0.408 0.000 0.750 213 E HN 0.298 nan 8.360 nan 0.000 0.448 214 R N 0.443 120.856 120.500 -0.146 0.000 2.096 214 R HA -0.046 4.294 4.340 0.000 0.000 0.235 214 R C 2.064 178.345 176.300 -0.030 0.000 1.127 214 R CA 1.336 57.397 56.100 -0.065 0.000 0.968 214 R CB -0.574 29.699 30.300 -0.045 0.000 0.861 214 R HN 0.214 nan 8.270 nan 0.000 0.440 215 A N 0.626 123.439 122.820 -0.012 0.000 1.897 215 A HA -0.019 4.301 4.320 0.000 0.000 0.215 215 A C 2.348 179.913 177.584 -0.030 0.000 1.181 215 A CA 0.834 52.876 52.037 0.009 0.000 0.620 215 A CB -0.344 18.677 19.000 0.036 0.000 0.821 215 A HN 0.285 nan 8.150 nan 0.000 0.443 216 I N -0.847 119.692 120.570 -0.052 0.000 2.226 216 I HA -0.266 3.904 4.170 0.000 0.000 0.245 216 I C 2.701 178.723 176.117 -0.159 0.000 1.100 216 I CA 1.766 62.999 61.300 -0.110 0.000 1.374 216 I CB -0.268 37.673 38.000 -0.099 0.000 1.057 216 I HN 0.369 nan 8.210 nan 0.000 0.413 217 R N 0.254 120.685 120.500 -0.114 0.000 2.081 217 R HA -0.264 4.076 4.340 0.000 0.000 0.235 217 R C 2.502 178.729 176.300 -0.122 0.000 1.131 217 R CA 1.887 57.919 56.100 -0.113 0.000 0.960 217 R CB -0.376 29.887 30.300 -0.063 0.000 0.856 217 R HN 0.400 nan 8.270 nan 0.000 0.436 218 H N -0.337 118.655 119.070 -0.130 0.000 2.389 218 H HA 0.092 4.648 4.556 0.000 0.000 0.299 218 H C 1.622 176.865 175.328 -0.142 0.000 1.081 218 H CA 1.730 57.708 56.048 -0.117 0.000 1.345 218 H CB -0.102 29.599 29.762 -0.102 0.000 1.393 218 H HN 0.346 nan 8.280 nan 0.000 0.520 219 A N 0.493 123.123 122.820 -0.316 0.000 1.930 219 A HA -0.050 4.270 4.320 0.000 0.000 0.217 219 A C 2.465 179.805 177.584 -0.405 0.000 1.175 219 A CA 1.450 53.275 52.037 -0.353 0.000 0.627 219 A CB -0.671 18.180 19.000 -0.248 0.000 0.815 219 A HN 0.506 nan 8.150 nan 0.000 0.443 220 I N -0.640 119.657 120.570 -0.456 0.000 2.439 220 I HA -0.186 3.984 4.170 0.000 0.000 0.251 220 I C 2.462 178.414 176.117 -0.275 0.000 1.139 220 I CA 1.509 62.495 61.300 -0.523 0.000 1.438 220 I CB -0.160 37.480 38.000 -0.601 0.000 1.085 220 I HN 0.372 nan 8.210 nan 0.000 0.427 221 E N 1.078 121.117 120.200 -0.268 0.000 2.110 221 E HA -0.161 4.189 4.350 0.000 0.000 0.193 221 E C 2.094 178.613 176.600 -0.134 0.000 0.988 221 E CA 1.411 57.714 56.400 -0.162 0.000 0.804 221 E CB -0.193 29.402 29.700 -0.174 0.000 0.745 221 E HN 0.250 nan 8.360 nan 0.000 0.458 222 V N 0.703 120.438 119.914 -0.298 0.000 2.358 222 V HA -0.198 3.922 4.120 0.000 0.000 0.246 222 V C 2.383 178.424 176.094 -0.088 0.000 1.047 222 V CA 1.725 63.895 62.300 -0.217 0.000 1.035 222 V CB -0.924 30.719 31.823 -0.300 0.000 0.658 222 V HN 0.450 nan 8.190 nan 0.000 0.452 223 A N -1.109 121.662 122.820 -0.082 0.000 1.933 223 A HA -0.255 4.065 4.320 0.000 0.000 0.218 223 A C 2.144 179.766 177.584 0.064 0.000 1.175 223 A CA 1.658 53.695 52.037 -0.000 0.000 0.628 223 A CB -0.733 18.280 19.000 0.022 0.000 0.814 223 A HN 0.753 nan 8.150 nan 0.000 0.444 224 W N 0.532 121.750 121.300 -0.137 0.000 2.678 224 W HA -0.022 4.638 4.660 -0.000 0.000 0.256 224 W C 1.491 177.967 176.519 -0.071 0.000 1.280 224 W CA 1.248 58.532 57.345 -0.102 0.000 1.345 224 W CB 0.188 29.581 29.460 -0.111 0.000 1.118 224 W HN 0.415 nan 8.180 nan 0.000 0.629 225 S N -0.025 115.702 115.700 0.045 0.000 2.475 225 S HA 0.011 4.481 4.470 0.000 0.000 0.224 225 S C 1.241 175.810 174.600 -0.052 0.000 1.042 225 S CA 0.506 58.701 58.200 -0.008 0.000 0.935 225 S CB 0.174 63.384 63.200 0.016 0.000 0.801 225 S HN 0.319 nan 8.310 nan 0.000 0.509 226 R N 0.843 121.314 120.500 -0.048 0.000 2.563 226 R HA 0.314 4.654 4.340 0.000 0.000 0.443 226 R C 0.549 176.825 176.300 -0.041 0.000 0.956 226 R CA -0.238 55.835 56.100 -0.045 0.000 1.141 226 R CB -0.345 29.942 30.300 -0.022 0.000 1.553 226 R HN 0.177 nan 8.270 nan 0.000 0.577 227 G N 1.005 109.773 108.800 -0.052 0.000 2.621 227 G HA2 0.131 4.091 3.960 0.000 0.000 0.271 227 G HA3 0.131 4.091 3.960 0.000 0.000 0.271 227 G C -0.318 174.554 174.900 -0.046 0.000 1.236 227 G CA -0.656 44.427 45.100 -0.028 0.000 0.958 227 G HN 0.150 nan 8.290 nan 0.000 0.512 228 N N 0.045 118.733 118.700 -0.019 0.000 2.470 228 N HA 0.064 4.804 4.740 0.000 0.000 0.268 228 N C 1.549 177.029 175.510 -0.050 0.000 1.136 228 N CA -0.172 52.864 53.050 -0.024 0.000 0.961 228 N CB 1.925 40.414 38.487 0.004 0.000 1.067 228 N HN 0.353 nan 8.380 nan 0.000 0.468 229 I N 1.672 122.199 120.570 -0.071 0.000 2.226 229 I HA -0.292 3.878 4.170 0.000 0.000 0.245 229 I C 2.291 178.377 176.117 -0.052 0.000 1.100 229 I CA 1.993 63.237 61.300 -0.094 0.000 1.374 229 I CB -0.475 37.471 38.000 -0.090 0.000 1.057 229 I HN 0.592 nan 8.210 nan 0.000 0.413 230 D N 0.073 120.457 120.400 -0.026 0.000 2.123 230 D HA -0.128 4.512 4.640 0.000 0.000 0.200 230 D C 2.216 178.523 176.300 0.013 0.000 0.976 230 D CA 1.489 55.485 54.000 -0.006 0.000 0.831 230 D CB -0.525 40.272 40.800 -0.005 0.000 0.974 230 D HN 0.319 nan 8.370 nan 0.000 0.469 231 S N -0.254 115.457 115.700 0.019 0.000 2.382 231 S HA -0.022 4.448 4.470 0.000 0.000 0.228 231 S C 2.111 176.762 174.600 0.085 0.000 1.027 231 S CA 0.825 59.051 58.200 0.043 0.000 0.991 231 S CB -0.233 62.996 63.200 0.049 0.000 0.823 231 S HN 0.592 nan 8.310 nan 0.000 0.469 232 I N 1.983 122.601 120.570 0.080 0.000 2.094 232 I HA -0.221 3.949 4.170 0.000 0.000 0.234 232 I C 2.787 179.025 176.117 0.202 0.000 1.063 232 I CA 1.342 62.743 61.300 0.167 0.000 1.328 232 I CB -0.892 37.130 38.000 0.036 0.000 1.058 232 I HN 0.378 nan 8.210 nan 0.000 0.400 233 S N 1.205 116.967 115.700 0.103 0.000 2.429 233 S HA -0.353 4.117 4.470 0.000 0.000 0.251 233 S C 1.942 176.590 174.600 0.081 0.000 1.104 233 S CA 2.167 60.420 58.200 0.088 0.000 1.130 233 S CB -1.548 61.673 63.200 0.036 0.000 1.000 233 S HN 0.602 nan 8.310 nan 0.000 0.449 234 S N 0.556 116.293 115.700 0.062 0.000 2.653 234 S HA 0.275 4.745 4.470 0.000 0.000 0.233 234 S C 1.250 175.858 174.600 0.013 0.000 0.970 234 S CA 0.717 58.937 58.200 0.033 0.000 0.947 234 S CB -0.447 62.765 63.200 0.021 0.000 0.771 234 S HN 0.636 nan 8.310 nan 0.000 0.538 235 L N -2.252 118.995 121.223 0.040 0.000 2.885 235 L HA 0.506 4.846 4.340 0.000 0.000 0.263 235 L C -0.604 176.053 176.870 -0.355 0.000 1.033 235 L CA 0.040 54.806 54.840 -0.123 0.000 1.051 235 L CB 0.553 42.617 42.059 0.008 0.000 1.860 235 L HN 0.233 nan 8.230 nan 0.000 0.544 236 F N -0.221 119.771 119.950 0.070 0.000 2.620 236 F HA 0.622 5.149 4.527 0.000 0.000 0.320 236 F C 0.769 176.657 175.800 0.145 0.000 1.069 236 F CA -1.159 56.928 58.000 0.144 0.000 0.953 236 F CB 1.095 40.275 39.000 0.299 0.000 1.322 236 F HN -0.238 nan 8.300 nan 0.000 0.479 237 G N 0.420 109.432 108.800 0.354 0.000 2.372 237 G HA2 0.407 4.367 3.960 0.000 0.000 0.286 237 G HA3 0.407 4.367 3.960 0.000 0.000 0.286 237 G C -0.649 174.390 174.900 0.231 0.000 1.153 237 G CA 0.003 45.244 45.100 0.235 0.000 0.985 237 G HN 0.806 nan 8.290 nan 0.000 0.429 238 Y N -0.147 120.212 120.300 0.098 0.000 2.301 238 Y HA 0.807 5.357 4.550 0.000 0.000 0.328 238 Y C 0.977 176.873 175.900 -0.006 0.000 1.242 238 Y CA -0.174 57.909 58.100 -0.027 0.000 1.323 238 Y CB 0.282 38.699 38.460 -0.071 0.000 1.266 238 Y HN 2.114 nan 8.280 nan 0.000 0.527 245 A N 2.866 125.767 122.820 0.134 0.000 2.425 245 A HA 0.216 4.536 4.320 0.000 0.000 0.242 245 A C -0.267 177.134 177.584 -0.304 0.000 1.077 245 A CA 0.015 52.050 52.037 -0.003 0.000 0.781 245 A CB 0.311 19.290 19.000 -0.034 0.000 1.020 245 A HN 0.714 nan 8.150 nan 0.000 0.494 246 K N 1.508 121.536 120.400 -0.621 0.000 2.448 246 K HA 0.202 4.522 4.320 0.000 0.000 0.278 246 K C -2.340 173.840 176.600 -0.699 0.000 1.009 246 K CA -1.037 54.469 56.287 -1.301 0.000 0.995 246 K CB 0.106 32.036 32.500 -0.951 0.000 0.917 246 K HN 0.413 nan 8.250 nan 0.000 0.481 247 P HA 0.019 nan 4.420 nan 0.000 0.272 247 P C -0.715 176.516 177.300 -0.115 0.000 1.223 247 P CA -0.399 62.595 63.100 -0.177 0.000 0.784 247 P CB 0.729 32.477 31.700 0.079 0.000 0.923 248 T N -0.970 113.578 114.554 -0.010 0.000 2.788 248 T HA 0.127 4.477 4.350 0.000 0.000 0.287 248 T C 1.242 175.987 174.700 0.075 0.000 1.007 248 T CA -0.437 61.667 62.100 0.005 0.000 1.005 248 T CB 0.180 69.064 68.868 0.026 0.000 1.012 248 T HN 0.161 nan 8.240 nan 0.000 0.530 249 N N 0.804 119.547 118.700 0.072 0.000 2.069 249 N HA -0.104 4.636 4.740 0.000 0.000 0.191 249 N C 2.217 177.845 175.510 0.196 0.000 1.031 249 N CA 1.587 54.714 53.050 0.129 0.000 0.852 249 N CB -0.955 37.640 38.487 0.181 0.000 1.018 249 N HN 0.639 nan 8.380 nan 0.000 0.423 250 S N 1.012 116.797 115.700 0.142 0.000 2.359 250 S HA -0.125 4.346 4.470 0.000 0.000 0.224 250 S C 1.774 176.457 174.600 0.138 0.000 1.035 250 S CA 1.075 59.342 58.200 0.112 0.000 1.018 250 S CB -0.307 62.925 63.200 0.053 0.000 0.876 250 S HN 0.432 nan 8.310 nan 0.000 0.448 251 E N 0.110 120.397 120.200 0.145 0.000 2.085 251 E HA -0.164 4.186 4.350 0.000 0.000 0.194 251 E C 1.785 178.548 176.600 0.271 0.000 0.994 251 E CA 1.203 57.700 56.400 0.163 0.000 0.801 251 E CB -0.238 29.558 29.700 0.162 0.000 0.743 251 E HN 0.520 nan 8.360 nan 0.000 0.453 252 F N 1.020 121.109 119.950 0.230 0.000 2.102 252 F HA -0.168 4.359 4.527 0.000 0.000 0.298 252 F C 2.024 177.976 175.800 0.253 0.000 1.105 252 F CA 1.325 59.535 58.000 0.349 0.000 1.239 252 F CB -0.024 39.054 39.000 0.129 0.000 0.991 252 F HN -0.095 nan 8.300 nan 0.000 0.474 253 I N 0.165 120.970 120.570 0.391 0.000 2.179 253 I HA -0.304 3.866 4.170 0.000 0.000 0.242 253 I C 2.695 178.879 176.117 0.111 0.000 1.088 253 I CA 1.251 62.702 61.300 0.251 0.000 1.357 253 I CB -0.958 37.178 38.000 0.227 0.000 1.051 253 I HN 0.224 nan 8.210 nan 0.000 0.409 254 A N 0.237 123.109 122.820 0.086 0.000 1.883 254 A HA -0.273 4.047 4.320 0.000 0.000 0.217 254 A C 2.275 179.841 177.584 -0.030 0.000 1.186 254 A CA 1.984 54.037 52.037 0.027 0.000 0.624 254 A CB -0.657 18.354 19.000 0.017 0.000 0.822 254 A HN 0.287 nan 8.150 nan 0.000 0.444 255 M N -0.881 118.666 119.600 -0.090 0.000 2.115 255 M HA -0.160 4.321 4.480 0.000 0.000 0.258 255 M C 2.201 178.388 176.300 -0.189 0.000 1.071 255 M CA 2.119 57.273 55.300 -0.243 0.000 1.100 255 M CB -0.629 31.615 32.600 -0.594 0.000 1.292 255 M HN 0.310 nan 8.290 nan 0.000 0.415 256 V N -0.108 119.703 119.914 -0.171 0.000 2.392 256 V HA -0.260 3.860 4.120 0.000 0.000 0.249 256 V C 2.164 178.255 176.094 -0.006 0.000 1.059 256 V CA 2.193 64.431 62.300 -0.103 0.000 1.051 256 V CB -0.877 30.877 31.823 -0.115 0.000 0.658 256 V HN 0.518 nan 8.190 nan 0.000 0.455 257 A N -0.505 122.337 122.820 0.038 0.000 1.877 257 A HA -0.252 4.068 4.320 0.000 0.000 0.216 257 A C 1.926 179.584 177.584 0.124 0.000 1.186 257 A CA 2.144 54.263 52.037 0.137 0.000 0.620 257 A CB -0.967 18.111 19.000 0.130 0.000 0.822 257 A HN 0.624 nan 8.150 nan 0.000 0.443 258 D N -0.674 119.744 120.400 0.030 0.000 2.104 258 D HA -0.175 4.465 4.640 0.000 0.000 0.194 258 D C 1.953 178.266 176.300 0.021 0.000 0.994 258 D CA 1.662 55.664 54.000 0.004 0.000 0.830 258 D CB -0.137 40.635 40.800 -0.046 0.000 0.959 258 D HN 0.532 nan 8.370 nan 0.000 0.452 259 K N -0.040 120.358 120.400 -0.004 0.000 2.211 259 K HA -0.127 4.193 4.320 0.000 0.000 0.204 259 K C 1.878 178.517 176.600 0.065 0.000 1.047 259 K CA 0.808 57.102 56.287 0.011 0.000 0.935 259 K CB -0.057 32.429 32.500 -0.023 0.000 0.728 259 K HN 0.184 nan 8.250 nan 0.000 0.452 260 L N 0.221 121.508 121.223 0.107 0.000 2.209 260 L HA -0.059 4.281 4.340 0.000 0.000 0.207 260 L C 2.517 179.562 176.870 0.291 0.000 1.094 260 L CA 0.398 55.331 54.840 0.156 0.000 0.790 260 L CB -0.286 41.822 42.059 0.082 0.000 0.932 260 L HN 0.075 nan 8.230 nan 0.000 0.447 261 R N 0.664 121.328 120.500 0.273 0.000 2.109 261 R HA -0.074 4.266 4.340 0.000 0.000 0.227 261 R C 0.985 177.343 176.300 0.096 0.000 1.132 261 R CA 0.942 57.126 56.100 0.141 0.000 0.907 261 R CB -1.086 29.209 30.300 -0.009 0.000 0.825 261 R HN 0.219 nan 8.270 nan 0.000 0.432 262 L N 2.239 123.494 121.223 0.054 0.000 2.506 262 L HA -0.038 4.302 4.340 0.000 0.000 0.281 262 L C 0.249 177.162 176.870 0.072 0.000 1.228 262 L CA 0.566 55.432 54.840 0.044 0.000 0.850 262 L CB 0.046 42.118 42.059 0.022 0.000 1.110 262 L HN 0.233 nan 8.230 nan 0.000 0.496 263 E N 2.534 122.770 120.200 0.060 0.000 2.070 263 E HA 0.380 4.730 4.350 0.000 0.000 0.261 263 E C -0.936 175.751 176.600 0.146 0.000 0.926 263 E CA -0.246 56.208 56.400 0.090 0.000 0.760 263 E CB 0.929 30.671 29.700 0.069 0.000 1.133 263 E HN 0.472 nan 8.360 nan 0.000 0.420 264 H N 2.121 121.201 119.070 0.017 0.000 3.094 264 H HA 0.241 4.797 4.556 0.000 0.000 0.346 264 H C -1.372 173.962 175.328 0.009 0.000 1.238 264 H CA -0.999 55.055 56.048 0.010 0.000 1.209 264 H CB 1.777 31.542 29.762 0.006 0.000 1.911 264 H HN 0.411 nan 8.280 nan 0.000 0.540 265 K N 2.681 122.994 120.400 -0.145 0.000 2.525 265 K HA 0.739 5.059 4.320 0.000 0.000 0.254 265 K C -0.731 175.734 176.600 -0.225 0.000 0.934 265 K CA -0.292 55.917 56.287 -0.130 0.000 0.802 265 K CB 2.855 35.331 32.500 -0.040 0.000 1.295 265 K HN 0.820 nan 8.250 nan 0.000 0.433 266 A N 0.000 122.732 122.820 -0.146 0.000 2.254 266 A HA 0.000 4.320 4.320 0.000 0.000 0.244 266 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 266 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486