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 2w49_1_1 DATA FIRST_RESID 159 DATA SEQUENCE SYSSYLAKAD QKRGKKQTAR ETKKKVLAER RKPLNIDHLN EDKLRDKAKE DATA SEQUENCE LWDWLYQLQT EKYDFAEQIK RKKYEIVTLR NRIDQAQKHS 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.722 174.600 0.203 0.000 1.055 159 S CA 0.000 58.272 58.200 0.120 0.000 1.107 159 S CB 0.000 63.250 63.200 0.084 0.000 0.593 160 Y N 1.461 121.778 120.300 0.027 0.000 2.563 160 Y HA 0.400 4.950 4.550 -0.000 0.000 0.250 160 Y C 1.815 177.756 175.900 0.069 0.000 1.126 160 Y CA 0.247 58.368 58.100 0.036 0.000 1.231 160 Y CB 0.956 39.404 38.460 -0.019 0.000 1.288 160 Y HN 0.529 nan 8.280 nan 0.000 0.537 161 S N -1.226 114.544 115.700 0.118 0.000 2.496 161 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 161 S C 1.760 176.382 174.600 0.037 0.000 0.996 161 S CA 1.076 59.322 58.200 0.076 0.000 0.927 161 S CB 0.019 63.257 63.200 0.062 0.000 0.774 161 S HN 0.274 nan 8.310 nan 0.000 0.524 162 S N 0.428 116.140 115.700 0.021 0.000 2.593 162 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 162 S C 1.172 175.751 174.600 -0.036 0.000 0.966 162 S CA -0.210 57.986 58.200 -0.007 0.000 0.914 162 S CB -0.213 62.986 63.200 -0.002 0.000 0.776 162 S HN 0.614 nan 8.310 nan 0.000 0.523 163 Y N 1.927 122.096 120.300 -0.218 0.000 2.242 163 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 163 Y C 1.816 177.617 175.900 -0.166 0.000 1.137 163 Y CA 0.869 58.796 58.100 -0.288 0.000 1.181 163 Y CB -0.246 37.883 38.460 -0.551 0.000 0.989 163 Y HN 0.217 nan 8.280 nan 0.000 0.527 164 L N 0.060 121.257 121.223 -0.044 0.000 2.275 164 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 164 L C 2.306 179.104 176.870 -0.121 0.000 1.119 164 L CA 1.664 56.459 54.840 -0.076 0.000 0.790 164 L CB -0.894 41.165 42.059 0.000 0.000 0.919 164 L HN 0.265 nan 8.230 nan 0.000 0.443 165 A N -0.828 121.925 122.820 -0.112 0.000 1.897 165 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 165 A C 2.389 179.888 177.584 -0.141 0.000 1.181 165 A CA 1.528 53.506 52.037 -0.098 0.000 0.620 165 A CB -0.471 18.489 19.000 -0.067 0.000 0.821 165 A HN 0.418 nan 8.150 nan 0.000 0.443 166 K N 0.089 120.359 120.400 -0.216 0.000 1.987 166 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 166 K C 2.204 178.662 176.600 -0.238 0.000 1.051 166 K CA 1.609 57.748 56.287 -0.248 0.000 0.942 166 K CB -0.519 31.748 32.500 -0.390 0.000 0.722 166 K HN 0.305 nan 8.250 nan 0.000 0.444 167 A N 1.930 124.560 122.820 -0.316 0.000 1.859 167 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 167 A C 2.042 179.546 177.584 -0.134 0.000 1.209 167 A CA 2.454 54.358 52.037 -0.221 0.000 0.639 167 A CB -1.314 17.557 19.000 -0.215 0.000 0.835 167 A HN 0.700 nan 8.150 nan 0.000 0.450 168 D N -1.213 119.119 120.400 -0.113 0.000 2.127 168 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 168 D C 2.090 178.348 176.300 -0.070 0.000 1.000 168 D CA 1.927 55.882 54.000 -0.075 0.000 0.839 168 D CB -0.258 40.505 40.800 -0.062 0.000 0.955 168 D HN 0.407 nan 8.370 nan 0.000 0.446 169 Q N 0.700 120.453 119.800 -0.078 0.000 1.948 169 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 169 Q C 2.289 178.251 176.000 -0.064 0.000 0.992 169 Q CA 1.241 57.005 55.803 -0.066 0.000 0.849 169 Q CB -0.834 27.863 28.738 -0.068 0.000 0.918 169 Q HN 0.410 nan 8.270 nan 0.000 0.421 170 K N 0.657 121.010 120.400 -0.077 0.000 1.988 170 K HA -0.205 4.115 4.320 -0.000 0.000 0.221 170 K C 2.211 178.776 176.600 -0.057 0.000 1.053 170 K CA 1.700 57.946 56.287 -0.068 0.000 0.959 170 K CB -0.141 32.311 32.500 -0.081 0.000 0.728 170 K HN 0.065 nan 8.250 nan 0.000 0.447 171 R N -0.413 120.049 120.500 -0.063 0.000 2.140 171 R HA -0.187 4.153 4.340 -0.000 0.000 0.250 171 R C 2.411 178.688 176.300 -0.040 0.000 1.150 171 R CA 1.594 57.665 56.100 -0.049 0.000 0.966 171 R CB -0.727 29.542 30.300 -0.051 0.000 0.869 171 R HN 0.508 nan 8.270 nan 0.000 0.445 172 G N 1.339 110.114 108.800 -0.042 0.000 2.552 172 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 172 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 172 G C 1.126 176.008 174.900 -0.031 0.000 1.240 172 G CA 0.892 45.971 45.100 -0.034 0.000 0.796 172 G HN 0.258 nan 8.290 nan 0.000 0.568 173 K N 0.359 120.739 120.400 -0.033 0.000 2.044 173 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 173 K C 2.609 179.192 176.600 -0.029 0.000 1.049 173 K CA 1.372 57.641 56.287 -0.030 0.000 0.927 173 K CB -0.138 32.343 32.500 -0.033 0.000 0.713 173 K HN 0.097 nan 8.250 nan 0.000 0.443 174 K N 0.981 121.363 120.400 -0.031 0.000 2.057 174 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 174 K C 2.147 178.733 176.600 -0.023 0.000 1.049 174 K CA 1.378 57.648 56.287 -0.028 0.000 0.931 174 K CB -0.270 32.213 32.500 -0.029 0.000 0.714 174 K HN 0.117 nan 8.250 nan 0.000 0.440 175 Q N 0.690 120.476 119.800 -0.023 0.000 2.172 175 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 175 Q C 1.768 177.758 176.000 -0.016 0.000 0.964 175 Q CA 1.567 57.359 55.803 -0.018 0.000 0.855 175 Q CB -0.313 28.414 28.738 -0.018 0.000 0.918 175 Q HN 0.297 nan 8.270 nan 0.000 0.444 176 T N -0.018 114.525 114.554 -0.018 0.000 2.674 176 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 176 T C 1.698 176.388 174.700 -0.016 0.000 1.039 176 T CA 1.402 63.492 62.100 -0.017 0.000 1.150 176 T CB -0.552 68.305 68.868 -0.019 0.000 0.864 176 T HN 0.436 nan 8.240 nan 0.000 0.427 177 A N 1.776 124.585 122.820 -0.019 0.000 1.908 177 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 177 A C 2.243 179.816 177.584 -0.017 0.000 1.181 177 A CA 2.076 54.101 52.037 -0.020 0.000 0.627 177 A CB -0.662 18.324 19.000 -0.024 0.000 0.818 177 A HN 0.467 nan 8.150 nan 0.000 0.445 178 R N 0.455 120.946 120.500 -0.015 0.000 2.113 178 R HA -0.243 4.096 4.340 -0.000 0.000 0.231 178 R C 2.309 178.604 176.300 -0.008 0.000 1.129 178 R CA 2.262 58.355 56.100 -0.011 0.000 0.915 178 R CB -0.560 29.734 30.300 -0.010 0.000 0.837 178 R HN 0.769 nan 8.270 nan 0.000 0.430 179 E N -0.454 119.742 120.200 -0.007 0.000 2.130 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 179 E C 1.758 178.357 176.600 -0.002 0.000 0.998 179 E CA 1.840 58.238 56.400 -0.003 0.000 0.806 179 E CB -0.586 29.112 29.700 -0.004 0.000 0.738 179 E HN 0.344 nan 8.360 nan 0.000 0.459 180 T N 1.640 116.191 114.554 -0.006 0.000 2.607 180 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 180 T C 1.770 176.468 174.700 -0.003 0.000 1.049 180 T CA 1.996 64.093 62.100 -0.005 0.000 1.162 180 T CB -0.312 68.550 68.868 -0.010 0.000 0.863 180 T HN 0.294 nan 8.240 nan 0.000 0.424 181 K N 0.941 121.338 120.400 -0.006 0.000 2.074 181 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 181 K C 2.345 178.948 176.600 0.004 0.000 1.048 181 K CA 1.684 57.969 56.287 -0.004 0.000 0.926 181 K CB -0.128 32.367 32.500 -0.009 0.000 0.713 181 K HN 0.208 nan 8.250 nan 0.000 0.444 182 K N 0.880 121.282 120.400 0.004 0.000 2.025 182 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 182 K C 2.202 178.810 176.600 0.013 0.000 1.049 182 K CA 1.677 57.969 56.287 0.009 0.000 0.933 182 K CB -0.065 32.439 32.500 0.007 0.000 0.714 182 K HN 0.092 nan 8.250 nan 0.000 0.438 183 K N 0.424 120.830 120.400 0.010 0.000 1.991 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 183 K C 1.841 178.452 176.600 0.019 0.000 1.049 183 K CA 1.883 58.178 56.287 0.013 0.000 0.932 183 K CB -0.215 32.291 32.500 0.009 0.000 0.717 183 K HN -0.021 nan 8.250 nan 0.000 0.441 184 V N 1.711 121.635 119.914 0.018 0.000 2.219 184 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 184 V C 2.483 178.600 176.094 0.037 0.000 1.053 184 V CA 2.117 64.432 62.300 0.025 0.000 1.009 184 V CB -0.513 31.321 31.823 0.019 0.000 0.636 184 V HN 0.363 nan 8.190 nan 0.000 0.445 185 L N -0.236 121.008 121.223 0.034 0.000 2.129 185 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 185 L C 2.585 179.487 176.870 0.053 0.000 1.087 185 L CA 1.653 56.520 54.840 0.044 0.000 0.757 185 L CB -0.617 41.461 42.059 0.032 0.000 0.896 185 L HN 0.392 nan 8.230 nan 0.000 0.434 186 A N -0.457 122.388 122.820 0.041 0.000 1.877 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 186 A C 2.111 179.723 177.584 0.046 0.000 1.186 186 A CA 1.729 53.790 52.037 0.040 0.000 0.620 186 A CB -0.469 18.548 19.000 0.029 0.000 0.822 186 A HN 0.481 nan 8.150 nan 0.000 0.443 187 E N -0.004 120.222 120.200 0.043 0.000 2.033 187 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 187 E C 1.635 178.270 176.600 0.058 0.000 1.011 187 E CA 1.435 57.860 56.400 0.042 0.000 0.815 187 E CB -0.317 29.406 29.700 0.038 0.000 0.755 187 E HN 0.616 nan 8.360 nan 0.000 0.451 188 R N 1.176 121.729 120.500 0.087 0.000 2.400 188 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 188 R C 0.702 177.099 176.300 0.161 0.000 1.192 188 R CA 0.234 56.418 56.100 0.141 0.000 1.181 188 R CB -0.546 29.873 30.300 0.198 0.000 0.947 188 R HN -0.024 nan 8.270 nan 0.000 0.479 189 R N 1.857 122.418 120.500 0.102 0.000 2.435 189 R HA 0.164 4.504 4.340 -0.000 0.000 0.308 189 R C -1.194 175.141 176.300 0.058 0.000 0.975 189 R CA -0.686 55.473 56.100 0.099 0.000 0.867 189 R CB 0.861 31.212 30.300 0.086 0.000 1.171 189 R HN 0.001 nan 8.270 nan 0.000 0.470 190 K N 5.317 125.745 120.400 0.047 0.000 2.389 190 K HA 0.361 4.681 4.320 -0.000 0.000 0.261 190 K C -2.008 174.611 176.600 0.031 0.000 1.014 190 K CA -1.612 54.686 56.287 0.019 0.000 0.920 190 K CB 1.035 33.524 32.500 -0.018 0.000 1.149 190 K HN 0.432 nan 8.250 nan 0.000 0.444 191 P HA -0.190 nan 4.420 nan 0.000 0.272 191 P C -0.153 177.168 177.300 0.035 0.000 1.194 191 P CA -0.049 63.072 63.100 0.035 0.000 0.777 191 P CB 0.821 32.537 31.700 0.028 0.000 0.814 192 L N 1.521 122.768 121.223 0.040 0.000 2.939 192 L HA -0.015 4.325 4.340 -0.000 0.000 0.239 192 L C 1.924 178.814 176.870 0.034 0.000 1.325 192 L CA 0.012 54.875 54.840 0.039 0.000 1.170 192 L CB -1.092 40.993 42.059 0.045 0.000 1.538 192 L HN 0.436 nan 8.230 nan 0.000 0.452 193 N N 1.077 119.794 118.700 0.029 0.000 2.089 193 N HA -0.265 4.475 4.740 -0.000 0.000 0.198 193 N C 0.803 176.332 175.510 0.031 0.000 1.017 193 N CA 1.473 54.540 53.050 0.028 0.000 0.880 193 N CB -0.083 38.415 38.487 0.019 0.000 1.042 193 N HN 0.248 nan 8.380 nan 0.000 0.446 194 I N 1.839 122.423 120.570 0.023 0.000 2.577 194 I HA 0.048 4.218 4.170 -0.000 0.000 0.299 194 I C -0.734 175.392 176.117 0.016 0.000 1.157 194 I CA 0.633 61.944 61.300 0.018 0.000 1.418 194 I CB -1.384 36.621 38.000 0.007 0.000 1.467 194 I HN 0.201 nan 8.210 nan 0.000 0.624 195 D N 4.975 125.402 120.400 0.045 0.000 2.575 195 D HA 0.343 4.983 4.640 -0.000 0.000 0.250 195 D C -0.424 175.977 176.300 0.169 0.000 1.279 195 D CA -0.338 53.703 54.000 0.068 0.000 0.925 195 D CB 0.660 41.553 40.800 0.156 0.000 1.261 195 D HN 0.415 nan 8.370 nan 0.000 0.567 196 H N 0.837 119.912 119.070 0.007 0.000 2.935 196 H HA -0.173 4.383 4.556 -0.000 0.000 0.341 196 H C 0.182 175.513 175.328 0.004 0.000 1.161 196 H CA 0.125 56.175 56.048 0.005 0.000 1.135 196 H CB -0.760 29.005 29.762 0.005 0.000 1.605 196 H HN 0.283 nan 8.280 nan 0.000 0.409 197 L N 0.222 121.479 121.223 0.057 0.000 3.154 197 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 197 L C 0.222 177.104 176.870 0.021 0.000 1.134 197 L CA 0.694 55.559 54.840 0.041 0.000 1.037 197 L CB 0.886 42.961 42.059 0.027 0.000 1.571 197 L HN 0.558 nan 8.230 nan 0.000 0.576 198 N N -2.077 116.626 118.700 0.004 0.000 3.185 198 N HA 0.159 4.899 4.740 -0.000 0.000 0.238 198 N C -0.060 175.435 175.510 -0.024 0.000 1.451 198 N CA -0.111 52.937 53.050 -0.004 0.000 0.888 198 N CB 0.790 39.274 38.487 -0.006 0.000 1.413 198 N HN -0.155 nan 8.380 nan 0.000 0.511 199 E N -0.070 120.118 120.200 -0.020 0.000 2.244 199 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 199 E C 0.205 176.787 176.600 -0.031 0.000 0.939 199 E CA 1.060 57.442 56.400 -0.030 0.000 0.884 199 E CB 0.079 29.769 29.700 -0.018 0.000 0.850 199 E HN 0.798 nan 8.360 nan 0.000 0.481 200 D N -0.096 120.291 120.400 -0.022 0.000 2.347 200 D HA -0.089 4.551 4.640 -0.000 0.000 0.213 200 D C 1.783 178.070 176.300 -0.021 0.000 0.985 200 D CA 0.387 54.374 54.000 -0.021 0.000 0.879 200 D CB 0.097 40.888 40.800 -0.016 0.000 0.919 200 D HN -0.145 nan 8.370 nan 0.000 0.526 201 K N 1.000 121.388 120.400 -0.021 0.000 2.032 201 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 201 K C 1.936 178.524 176.600 -0.021 0.000 1.048 201 K CA 0.696 56.973 56.287 -0.018 0.000 0.927 201 K CB -0.458 32.031 32.500 -0.017 0.000 0.712 201 K HN 0.201 nan 8.250 nan 0.000 0.441 202 L N 1.388 122.591 121.223 -0.033 0.000 2.021 202 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 202 L C 2.519 179.374 176.870 -0.026 0.000 1.074 202 L CA 1.720 56.539 54.840 -0.036 0.000 0.760 202 L CB -1.295 40.731 42.059 -0.054 0.000 0.889 202 L HN 0.240 nan 8.230 nan 0.000 0.433 203 R N 0.871 121.353 120.500 -0.029 0.000 2.082 203 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 203 R C 1.871 178.160 176.300 -0.017 0.000 1.136 203 R CA 1.917 57.998 56.100 -0.031 0.000 0.935 203 R CB -1.188 29.092 30.300 -0.033 0.000 0.842 203 R HN 0.652 nan 8.270 nan 0.000 0.430 204 D N 0.331 120.726 120.400 -0.009 0.000 2.310 204 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 204 D C 1.691 178.002 176.300 0.018 0.000 0.965 204 D CA 0.955 54.958 54.000 0.005 0.000 0.879 204 D CB 0.049 40.851 40.800 0.002 0.000 0.921 204 D HN 0.106 nan 8.370 nan 0.000 0.510 205 K N 1.219 121.627 120.400 0.014 0.000 2.056 205 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 205 K C 2.092 178.723 176.600 0.051 0.000 1.035 205 K CA 1.441 57.743 56.287 0.027 0.000 0.955 205 K CB -0.948 31.559 32.500 0.012 0.000 0.769 205 K HN -0.003 nan 8.250 nan 0.000 0.447 206 A N 1.767 124.607 122.820 0.034 0.000 1.909 206 A HA -0.363 3.957 4.320 -0.000 0.000 0.221 206 A C 2.046 179.694 177.584 0.106 0.000 1.223 206 A CA 3.375 55.441 52.037 0.048 0.000 0.658 206 A CB -1.040 17.957 19.000 -0.004 0.000 0.831 206 A HN 0.634 nan 8.150 nan 0.000 0.462 207 K N 0.151 120.602 120.400 0.086 0.000 2.057 207 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 207 K C 1.594 178.375 176.600 0.302 0.000 1.049 207 K CA 2.014 58.415 56.287 0.189 0.000 0.931 207 K CB -0.588 31.976 32.500 0.107 0.000 0.714 207 K HN 0.606 nan 8.250 nan 0.000 0.440 208 E N 0.755 121.068 120.200 0.189 0.000 2.097 208 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 208 E C 2.054 178.790 176.600 0.228 0.000 1.000 208 E CA 1.736 58.239 56.400 0.172 0.000 0.804 208 E CB -0.321 29.433 29.700 0.091 0.000 0.740 208 E HN 0.310 nan 8.360 nan 0.000 0.454 209 L N -0.437 120.922 121.223 0.227 0.000 2.017 209 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 209 L C 2.411 179.483 176.870 0.337 0.000 1.073 209 L CA 1.158 56.160 54.840 0.268 0.000 0.745 209 L CB -0.519 41.665 42.059 0.208 0.000 0.894 209 L HN 0.312 nan 8.230 nan 0.000 0.432 210 W N 1.766 123.134 121.300 0.114 0.000 2.318 210 W HA -0.262 4.398 4.660 -0.000 0.000 0.313 210 W C 2.266 178.874 176.519 0.148 0.000 1.221 210 W CA 1.960 59.364 57.345 0.098 0.000 1.266 210 W CB -0.246 29.244 29.460 0.050 0.000 1.150 210 W HN 0.177 nan 8.180 nan 0.000 0.496 211 D N -1.167 119.364 120.400 0.217 0.000 2.117 211 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 211 D C 1.977 178.393 176.300 0.193 0.000 0.987 211 D CA 1.623 55.672 54.000 0.082 0.000 0.829 211 D CB -1.328 39.582 40.800 0.184 0.000 0.961 211 D HN 0.419 nan 8.370 nan 0.000 0.460 212 W N 1.143 122.453 121.300 0.017 0.000 2.338 212 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 212 W C 2.103 178.604 176.519 -0.029 0.000 1.212 212 W CA 0.383 57.728 57.345 0.000 0.000 1.264 212 W CB -0.189 29.284 29.460 0.023 0.000 1.142 212 W HN -0.002 nan 8.180 nan 0.000 0.512 213 L N 0.492 121.706 121.223 -0.016 0.000 1.976 213 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 213 L C 2.598 179.333 176.870 -0.225 0.000 1.071 213 L CA 2.426 57.163 54.840 -0.170 0.000 0.746 213 L CB -1.576 40.457 42.059 -0.044 0.000 0.890 213 L HN 0.176 nan 8.230 nan 0.000 0.432 214 Y N -0.710 119.365 120.300 -0.377 0.000 2.193 214 Y HA -0.338 4.212 4.550 -0.000 0.000 0.285 214 Y C 2.595 178.312 175.900 -0.305 0.000 1.166 214 Y CA 1.778 59.630 58.100 -0.413 0.000 1.181 214 Y CB -0.086 37.995 38.460 -0.633 0.000 0.976 214 Y HN 0.338 nan 8.280 nan 0.000 0.520 215 Q N 0.793 120.406 119.800 -0.312 0.000 1.975 215 Q HA -0.202 4.138 4.340 -0.000 0.000 0.205 215 Q C 2.380 178.082 176.000 -0.497 0.000 0.990 215 Q CA 2.316 57.902 55.803 -0.362 0.000 0.845 215 Q CB -0.840 27.859 28.738 -0.065 0.000 0.913 215 Q HN 0.642 nan 8.270 nan 0.000 0.420 216 L N 0.514 121.368 121.223 -0.614 0.000 1.990 216 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 216 L C 2.661 179.314 176.870 -0.361 0.000 1.072 216 L CA 1.679 56.195 54.840 -0.541 0.000 0.755 216 L CB -0.690 40.993 42.059 -0.627 0.000 0.889 216 L HN 0.325 nan 8.230 nan 0.000 0.432 217 Q N -0.792 118.812 119.800 -0.327 0.000 2.062 217 Q HA -0.285 4.055 4.340 -0.000 0.000 0.209 217 Q C 2.302 178.154 176.000 -0.248 0.000 0.996 217 Q CA 2.509 58.173 55.803 -0.230 0.000 0.859 217 Q CB -0.417 28.209 28.738 -0.187 0.000 0.920 217 Q HN 0.432 nan 8.270 nan 0.000 0.415 218 T N 0.281 114.577 114.554 -0.430 0.000 2.746 218 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 218 T C 1.438 175.976 174.700 -0.270 0.000 1.039 218 T CA 1.486 63.340 62.100 -0.409 0.000 1.142 218 T CB -0.064 68.400 68.868 -0.674 0.000 0.866 218 T HN 0.325 nan 8.240 nan 0.000 0.444 219 E N 0.569 120.570 120.200 -0.332 0.000 2.051 219 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 219 E C 2.334 178.727 176.600 -0.344 0.000 0.991 219 E CA 0.956 57.108 56.400 -0.413 0.000 0.799 219 E CB -0.178 29.256 29.700 -0.444 0.000 0.748 219 E HN 0.441 nan 8.360 nan 0.000 0.449 220 K N 0.568 120.876 120.400 -0.153 0.000 2.113 220 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 220 K C 2.130 178.753 176.600 0.038 0.000 1.047 220 K CA 1.332 57.625 56.287 0.011 0.000 0.928 220 K CB -0.215 32.288 32.500 0.005 0.000 0.716 220 K HN 0.127 nan 8.250 nan 0.000 0.446 221 Y N 1.794 122.024 120.300 -0.117 0.000 2.181 221 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 221 Y C 1.690 177.546 175.900 -0.073 0.000 1.146 221 Y CA 1.961 60.011 58.100 -0.083 0.000 1.164 221 Y CB 0.014 38.413 38.460 -0.103 0.000 0.982 221 Y HN 0.213 nan 8.280 nan 0.000 0.515 222 D N -0.269 120.145 120.400 0.022 0.000 2.097 222 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 222 D C 2.214 178.499 176.300 -0.024 0.000 0.984 222 D CA 1.527 55.495 54.000 -0.052 0.000 0.826 222 D CB -0.870 39.836 40.800 -0.156 0.000 0.973 222 D HN 0.419 nan 8.370 nan 0.000 0.460 223 F N 1.465 121.385 119.950 -0.051 0.000 2.154 223 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 223 F C 2.475 178.225 175.800 -0.083 0.000 1.087 223 F CA 0.605 58.571 58.000 -0.058 0.000 1.274 223 F CB 0.028 38.996 39.000 -0.053 0.000 1.009 223 F HN -0.049 nan 8.300 nan 0.000 0.485 224 A N 0.144 123.008 122.820 0.073 0.000 1.832 224 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 224 A C 2.060 179.581 177.584 -0.105 0.000 1.200 224 A CA 1.480 53.484 52.037 -0.056 0.000 0.610 224 A CB -0.701 18.199 19.000 -0.167 0.000 0.842 224 A HN 0.198 nan 8.150 nan 0.000 0.444 225 E N -0.284 119.796 120.200 -0.200 0.000 2.171 225 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 225 E C 2.070 178.637 176.600 -0.054 0.000 0.997 225 E CA 1.441 57.743 56.400 -0.163 0.000 0.810 225 E CB -0.372 29.218 29.700 -0.183 0.000 0.738 225 E HN 0.786 nan 8.360 nan 0.000 0.467 226 Q N 0.121 119.918 119.800 -0.005 0.000 1.993 226 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 226 Q C 2.453 178.467 176.000 0.024 0.000 0.984 226 Q CA 1.918 57.742 55.803 0.036 0.000 0.837 226 Q CB -0.246 28.553 28.738 0.103 0.000 0.902 226 Q HN 0.372 nan 8.270 nan 0.000 0.423 227 I N -0.278 120.302 120.570 0.016 0.000 2.151 227 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 227 I C 1.639 177.759 176.117 0.005 0.000 1.080 227 I CA 1.835 63.135 61.300 0.001 0.000 1.339 227 I CB -0.436 37.554 38.000 -0.016 0.000 1.039 227 I HN 0.032 nan 8.210 nan 0.000 0.409 228 K N 0.347 120.742 120.400 -0.008 0.000 2.020 228 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 228 K C 2.373 178.997 176.600 0.040 0.000 1.050 228 K CA 2.050 58.338 56.287 0.002 0.000 0.929 228 K CB -0.456 32.026 32.500 -0.030 0.000 0.714 228 K HN 0.254 nan 8.250 nan 0.000 0.443 229 R N 1.756 122.277 120.500 0.036 0.000 2.091 229 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 229 R C 1.886 178.248 176.300 0.104 0.000 1.136 229 R CA 1.632 57.778 56.100 0.077 0.000 0.959 229 R CB -0.117 30.214 30.300 0.052 0.000 0.856 229 R HN 0.015 nan 8.270 nan 0.000 0.437 230 K N 0.421 120.855 120.400 0.057 0.000 2.057 230 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 230 K C 2.035 178.655 176.600 0.034 0.000 1.049 230 K CA 1.413 57.722 56.287 0.037 0.000 0.931 230 K CB -0.279 32.231 32.500 0.016 0.000 0.714 230 K HN 0.064 nan 8.250 nan 0.000 0.440 231 K N 0.201 120.626 120.400 0.041 0.000 2.160 231 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 231 K C 2.041 178.680 176.600 0.066 0.000 1.047 231 K CA 1.211 57.521 56.287 0.039 0.000 0.930 231 K CB -0.368 32.157 32.500 0.041 0.000 0.720 231 K HN 0.166 nan 8.250 nan 0.000 0.450 232 Y N 1.368 121.660 120.300 -0.013 0.000 2.337 232 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 232 Y C 1.575 177.470 175.900 -0.009 0.000 1.123 232 Y CA 1.148 59.241 58.100 -0.011 0.000 1.201 232 Y CB 0.188 38.642 38.460 -0.010 0.000 1.011 232 Y HN 0.069 nan 8.280 nan 0.000 0.545 233 E N 0.472 120.609 120.200 -0.104 0.000 2.085 233 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 233 E C 2.316 178.808 176.600 -0.180 0.000 0.994 233 E CA 1.652 57.957 56.400 -0.158 0.000 0.801 233 E CB -0.346 29.328 29.700 -0.044 0.000 0.743 233 E HN 0.562 nan 8.360 nan 0.000 0.453 234 I N 0.918 121.418 120.570 -0.117 0.000 2.090 234 I HA -0.265 3.905 4.170 -0.000 0.000 0.236 234 I C 2.534 178.575 176.117 -0.126 0.000 1.064 234 I CA 0.912 62.155 61.300 -0.094 0.000 1.324 234 I CB -0.550 37.419 38.000 -0.053 0.000 1.044 234 I HN -0.070 nan 8.210 nan 0.000 0.399 235 V N 0.762 120.593 119.914 -0.137 0.000 2.277 235 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 235 V C 2.450 178.435 176.094 -0.181 0.000 1.067 235 V CA 2.757 64.977 62.300 -0.133 0.000 1.047 235 V CB -1.570 30.187 31.823 -0.111 0.000 0.649 235 V HN 0.518 nan 8.190 nan 0.000 0.447 236 T N 0.115 114.478 114.554 -0.318 0.000 2.737 236 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 236 T C 1.870 176.478 174.700 -0.154 0.000 1.038 236 T CA 1.570 63.511 62.100 -0.264 0.000 1.144 236 T CB -0.409 68.236 68.868 -0.371 0.000 0.866 236 T HN 0.286 nan 8.240 nan 0.000 0.434 237 L N 1.222 122.359 121.223 -0.144 0.000 2.261 237 L HA -0.028 4.312 4.340 -0.000 0.000 0.216 237 L C 2.296 179.125 176.870 -0.069 0.000 1.114 237 L CA 1.509 56.295 54.840 -0.090 0.000 0.777 237 L CB -0.442 41.572 42.059 -0.076 0.000 0.910 237 L HN 0.129 nan 8.230 nan 0.000 0.440 238 R N -1.391 119.065 120.500 -0.073 0.000 2.080 238 R HA -0.000 4.340 4.340 -0.000 0.000 0.222 238 R C 1.861 178.134 176.300 -0.045 0.000 1.107 238 R CA 0.940 57.008 56.100 -0.052 0.000 0.980 238 R CB -0.366 29.906 30.300 -0.048 0.000 0.879 238 R HN 0.362 nan 8.270 nan 0.000 0.439 239 N N 1.125 119.793 118.700 -0.053 0.000 2.289 239 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 239 N C 1.561 177.052 175.510 -0.033 0.000 1.016 239 N CA 1.132 54.158 53.050 -0.040 0.000 0.872 239 N CB -0.055 38.406 38.487 -0.043 0.000 0.973 239 N HN 0.223 nan 8.380 nan 0.000 0.433 240 R N 0.097 120.573 120.500 -0.040 0.000 2.148 240 R HA 0.151 4.491 4.340 -0.000 0.000 0.223 240 R C 2.057 178.344 176.300 -0.023 0.000 1.088 240 R CA 0.483 56.565 56.100 -0.030 0.000 0.985 240 R CB -0.029 30.250 30.300 -0.034 0.000 0.880 240 R HN 0.241 nan 8.270 nan 0.000 0.451 241 I N 0.771 121.326 120.570 -0.026 0.000 2.286 241 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 241 I C 1.295 177.403 176.117 -0.015 0.000 1.104 241 I CA 1.247 62.535 61.300 -0.020 0.000 1.397 241 I CB -0.153 37.833 38.000 -0.023 0.000 1.072 241 I HN 0.075 nan 8.210 nan 0.000 0.417 242 D N 0.324 120.713 120.400 -0.018 0.000 2.084 242 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 242 D C 2.083 178.379 176.300 -0.007 0.000 0.985 242 D CA 1.014 55.005 54.000 -0.015 0.000 0.826 242 D CB -0.312 40.478 40.800 -0.017 0.000 0.978 242 D HN 0.140 nan 8.370 nan 0.000 0.456 243 Q N 0.262 120.058 119.800 -0.007 0.000 2.152 243 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 243 Q C 1.151 177.154 176.000 0.005 0.000 0.985 243 Q CA 1.595 57.397 55.803 -0.001 0.000 0.863 243 Q CB -0.248 28.487 28.738 -0.004 0.000 0.904 243 Q HN 0.225 nan 8.270 nan 0.000 0.422 244 A N -0.358 122.462 122.820 0.001 0.000 2.503 244 A HA 0.051 4.371 4.320 -0.000 0.000 0.263 244 A C 1.137 178.728 177.584 0.012 0.000 1.360 244 A CA -0.227 51.813 52.037 0.005 0.000 0.969 244 A CB -0.023 18.976 19.000 -0.001 0.000 1.000 244 A HN 0.231 nan 8.150 nan 0.000 0.530 245 Q N 1.015 120.827 119.800 0.019 0.000 2.019 245 Q HA -0.022 4.318 4.340 -0.000 0.000 0.195 245 Q C 0.167 176.208 176.000 0.068 0.000 0.981 245 Q CA 1.236 57.057 55.803 0.030 0.000 0.832 245 Q CB -0.464 28.281 28.738 0.012 0.000 0.902 245 Q HN 0.861 nan 8.270 nan 0.000 0.461 246 K N 2.803 123.263 120.400 0.099 0.000 4.768 246 K HA -0.183 4.137 4.320 -0.000 0.000 0.286 246 K C 0.217 176.917 176.600 0.167 0.000 0.770 246 K CA 0.830 57.208 56.287 0.152 0.000 0.824 246 K CB -1.429 31.110 32.500 0.065 0.000 1.900 246 K HN 0.406 nan 8.250 nan 0.000 0.407 247 H N 0.558 119.625 119.070 -0.004 0.000 2.570 247 H HA -0.041 4.515 4.556 -0.000 0.000 0.280 247 H C 0.722 176.048 175.328 -0.003 0.000 1.038 247 H CA 0.779 56.825 56.048 -0.003 0.000 1.186 247 H CB -0.523 29.237 29.762 -0.003 0.000 1.339 247 H HN 0.673 nan 8.280 nan 0.000 0.615 248 S N 0.000 115.557 115.700 -0.238 0.000 2.498 248 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 248 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 248 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517