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_Y 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 1.463 121.780 120.300 0.027 0.000 2.563 160 Y HA 0.400 4.950 4.550 0.000 0.000 0.250 160 Y C 1.815 177.757 175.900 0.069 0.000 1.126 160 Y CA 0.248 58.369 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 -1.225 114.546 115.700 0.118 0.000 2.496 161 S HA -0.066 4.404 4.470 0.000 0.000 0.224 161 S C 1.759 176.381 174.600 0.037 0.000 0.996 161 S CA 1.076 59.321 58.200 0.076 0.000 0.927 161 S CB 0.019 63.256 63.200 0.062 0.000 0.774 161 S HN 0.274 nan 8.310 nan 0.000 0.524 162 S N 0.426 116.138 115.700 0.021 0.000 2.593 162 S HA 0.127 4.597 4.470 0.000 0.000 0.217 162 S C 1.172 175.750 174.600 -0.037 0.000 0.966 162 S CA -0.210 57.985 58.200 -0.007 0.000 0.914 162 S CB -0.213 62.986 63.200 -0.003 0.000 0.776 162 S HN 0.615 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 1.816 177.616 175.900 -0.166 0.000 1.137 163 Y CA 0.868 58.795 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 0.060 121.256 121.223 -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 -0.830 121.923 122.820 -0.112 0.000 1.897 165 A HA -0.186 4.134 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 1.525 53.503 52.037 -0.099 0.000 0.620 165 A CB -0.470 18.489 19.000 -0.068 0.000 0.821 165 A HN 0.418 nan 8.150 nan 0.000 0.443 166 K N 0.091 120.361 120.400 -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 -0.237 0.000 1.051 166 K CA 1.609 57.747 56.287 -0.248 0.000 0.942 166 K CB -0.519 31.747 32.500 -0.390 0.000 0.722 166 K HN 0.304 nan 8.250 nan 0.000 0.444 167 A N 1.931 124.561 122.820 -0.316 0.000 1.859 167 A HA -0.298 4.022 4.320 0.000 0.000 0.218 167 A C 2.042 179.545 177.584 -0.134 0.000 1.209 167 A CA 2.456 54.361 52.037 -0.221 0.000 0.639 167 A CB -1.315 17.556 19.000 -0.215 0.000 0.835 167 A HN 0.700 nan 8.150 nan 0.000 0.450 168 D N -1.214 119.118 120.400 -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 1.928 55.883 54.000 -0.075 0.000 0.839 168 D CB -0.259 40.504 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 -0.163 4.177 4.340 0.000 0.000 0.205 169 Q C 2.290 178.251 176.000 -0.064 0.000 0.992 169 Q CA 1.243 57.007 55.803 -0.066 0.000 0.849 169 Q CB -0.836 27.862 28.738 -0.068 0.000 0.918 169 Q HN 0.410 nan 8.270 nan 0.000 0.421 170 K N 0.656 121.010 120.400 -0.077 0.000 1.988 170 K HA -0.204 4.116 4.320 0.000 0.000 0.221 170 K C 2.211 178.777 176.600 -0.057 0.000 1.053 170 K CA 1.698 57.945 56.287 -0.068 0.000 0.959 170 K CB -0.140 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 -0.412 120.050 120.500 -0.063 0.000 2.140 171 R HA -0.188 4.152 4.340 0.000 0.000 0.250 171 R C 2.412 178.688 176.300 -0.040 0.000 1.150 171 R CA 1.596 57.667 56.100 -0.049 0.000 0.966 171 R CB -0.729 29.541 30.300 -0.051 0.000 0.869 171 R HN 0.508 nan 8.270 nan 0.000 0.445 172 G N 1.338 110.113 108.800 -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 1.127 176.009 174.900 -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 0.358 120.738 120.400 -0.033 0.000 2.044 173 K HA -0.130 4.190 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 1.368 57.637 56.287 -0.030 0.000 0.927 173 K CB -0.137 32.344 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 0.116 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 1.768 177.759 176.000 -0.016 0.000 0.964 175 Q CA 1.569 57.361 55.803 -0.018 0.000 0.855 175 Q CB -0.314 28.413 28.738 -0.018 0.000 0.918 175 Q HN 0.297 nan 8.270 nan 0.000 0.444 176 T N -0.015 114.528 114.554 -0.018 0.000 2.674 176 T HA -0.118 4.232 4.350 0.000 0.000 0.265 176 T C 1.698 176.389 174.700 -0.016 0.000 1.039 176 T CA 1.403 63.493 62.100 -0.017 0.000 1.150 176 T CB -0.553 68.304 68.868 -0.019 0.000 0.864 176 T HN 0.437 nan 8.240 nan 0.000 0.427 177 A N 1.778 124.587 122.820 -0.019 0.000 1.908 177 A HA -0.175 4.145 4.320 0.000 0.000 0.218 177 A C 2.242 179.816 177.584 -0.017 0.000 1.181 177 A CA 2.080 54.105 52.037 -0.020 0.000 0.627 177 A CB -0.663 18.323 19.000 -0.024 0.000 0.818 177 A HN 0.467 nan 8.150 nan 0.000 0.445 178 R N 0.453 120.944 120.500 -0.015 0.000 2.113 178 R HA -0.243 4.097 4.340 0.000 0.000 0.231 178 R C 2.309 178.605 176.300 -0.008 0.000 1.129 178 R CA 2.261 58.355 56.100 -0.011 0.000 0.915 178 R CB -0.560 29.733 30.300 -0.010 0.000 0.837 178 R HN 0.769 nan 8.270 nan 0.000 0.430 179 E N -0.452 119.744 120.200 -0.007 0.000 2.130 179 E HA -0.200 4.150 4.350 0.000 0.000 0.196 179 E C 1.757 178.356 176.600 -0.002 0.000 0.998 179 E CA 1.841 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 1.643 116.194 114.554 -0.006 0.000 2.607 180 T HA -0.250 4.100 4.350 0.000 0.000 0.267 180 T C 1.769 176.468 174.700 -0.003 0.000 1.049 180 T CA 1.997 64.094 62.100 -0.005 0.000 1.162 180 T CB -0.313 68.549 68.868 -0.010 0.000 0.863 180 T HN 0.294 nan 8.240 nan 0.000 0.424 181 K N 0.942 121.339 120.400 -0.006 0.000 2.074 181 K HA -0.214 4.106 4.320 0.000 0.000 0.209 181 K C 2.346 178.948 176.600 0.004 0.000 1.048 181 K CA 1.690 57.974 56.287 -0.004 0.000 0.926 181 K CB -0.129 32.366 32.500 -0.009 0.000 0.713 181 K HN 0.208 nan 8.250 nan 0.000 0.444 182 K N 0.878 121.280 120.400 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 1.679 57.971 56.287 0.009 0.000 0.933 182 K CB -0.066 32.438 32.500 0.007 0.000 0.714 182 K HN 0.093 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 -0.168 4.152 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 1.889 58.184 56.287 0.013 0.000 0.932 183 K CB -0.217 32.288 32.500 0.009 0.000 0.717 183 K HN -0.021 nan 8.250 nan 0.000 0.441 184 V N 1.708 121.633 119.914 0.018 0.000 2.219 184 V HA -0.300 3.820 4.120 0.000 0.000 0.248 184 V C 2.484 178.600 176.094 0.037 0.000 1.053 184 V CA 2.118 64.433 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 -0.236 121.007 121.223 0.034 0.000 2.129 185 L HA -0.225 4.115 4.340 0.000 0.000 0.212 185 L C 2.586 179.488 176.870 0.053 0.000 1.087 185 L CA 1.653 56.520 54.840 0.044 0.000 0.757 185 L CB -0.618 41.460 42.059 0.032 0.000 0.896 185 L HN 0.392 nan 8.230 nan 0.000 0.434 186 A N -0.452 122.393 122.820 0.041 0.000 1.877 186 A HA -0.237 4.083 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 1.735 53.796 52.037 0.040 0.000 0.620 186 A CB -0.472 18.545 19.000 0.029 0.000 0.822 186 A HN 0.481 nan 8.150 nan 0.000 0.443 187 E N -0.007 120.218 120.200 0.043 0.000 2.033 187 E HA -0.230 4.120 4.350 0.000 0.000 0.199 187 E C 1.638 178.273 176.600 0.058 0.000 1.011 187 E CA 1.437 57.862 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 1.175 121.727 120.500 0.087 0.000 2.400 188 R HA 0.024 4.364 4.340 0.000 0.000 0.207 188 R C 0.704 177.101 176.300 0.161 0.000 1.192 188 R CA 0.235 56.419 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 -1.193 175.141 176.300 0.058 0.000 0.975 189 R CA -0.686 55.473 56.100 0.099 0.000 0.867 189 R CB 0.860 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 5.318 125.747 120.400 0.047 0.000 2.389 190 K HA 0.361 4.681 4.320 0.000 0.000 0.261 190 K C -2.007 174.611 176.600 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 1.522 122.769 121.223 0.040 0.000 2.939 192 L HA -0.015 4.325 4.340 0.000 0.000 0.239 192 L C 1.924 178.815 176.870 0.034 0.000 1.325 192 L CA 0.012 54.875 54.840 0.039 0.000 1.170 192 L CB -1.093 40.992 42.059 0.045 0.000 1.538 192 L HN 0.436 nan 8.230 nan 0.000 0.452 193 N N 1.077 119.795 118.700 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 0.047 4.217 4.170 0.000 0.000 0.299 194 I C -0.735 175.392 176.117 0.016 0.000 1.157 194 I CA 0.634 61.945 61.300 0.018 0.000 1.418 194 I CB -1.386 36.618 38.000 0.007 0.000 1.467 194 I HN 0.201 nan 8.210 nan 0.000 0.624 195 D N 4.977 125.404 120.400 0.045 0.000 2.575 195 D HA 0.343 4.983 4.640 0.000 0.000 0.250 195 D C -0.423 175.979 176.300 0.169 0.000 1.279 195 D CA -0.338 53.703 54.000 0.068 0.000 0.925 195 D CB 0.659 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 0.837 119.911 119.070 0.007 0.000 2.935 196 H HA -0.173 4.383 4.556 0.000 0.000 0.341 196 H C 0.182 175.512 175.328 0.004 0.000 1.161 196 H CA 0.124 56.175 56.048 0.005 0.000 1.135 196 H CB -0.763 29.002 29.762 0.005 0.000 1.605 196 H HN 0.282 nan 8.280 nan 0.000 0.409 197 L N 0.214 121.471 121.223 0.057 0.000 3.154 197 L HA 0.389 4.729 4.340 0.000 0.000 0.280 197 L C 0.222 177.105 176.870 0.021 0.000 1.134 197 L CA 0.696 55.560 54.840 0.041 0.000 1.037 197 L CB 0.887 42.962 42.059 0.027 0.000 1.571 197 L HN 0.557 nan 8.230 nan 0.000 0.576 198 N N -2.079 116.624 118.700 0.004 0.000 3.185 198 N HA 0.159 4.899 4.740 0.000 0.000 0.238 198 N C -0.058 175.437 175.510 -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 39.273 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 2.206 199 E HA 0.034 4.384 4.350 0.000 0.000 0.195 199 E C 0.207 176.788 176.600 -0.031 0.000 0.935 199 E CA 1.063 57.445 56.400 -0.030 0.000 0.875 199 E CB 0.077 29.767 29.700 -0.018 0.000 0.841 199 E HN 0.798 nan 8.360 nan 0.000 0.477 200 D N -0.095 120.292 120.400 -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 0.388 54.375 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 0.999 121.386 120.400 -0.021 0.000 2.032 201 K HA -0.102 4.218 4.320 0.000 0.000 0.209 201 K C 1.936 178.523 176.600 -0.021 0.000 1.048 201 K CA 0.694 56.971 56.287 -0.018 0.000 0.927 201 K CB -0.457 32.032 32.500 -0.017 0.000 0.712 201 K HN 0.202 nan 8.250 nan 0.000 0.441 202 L N 1.386 122.589 121.223 -0.033 0.000 2.021 202 L HA -0.261 4.079 4.340 0.000 0.000 0.215 202 L C 2.518 179.373 176.870 -0.026 0.000 1.074 202 L CA 1.718 56.537 54.840 -0.036 0.000 0.760 202 L CB -1.291 40.735 42.059 -0.054 0.000 0.889 202 L HN 0.240 nan 8.230 nan 0.000 0.433 203 R N 0.869 121.352 120.500 -0.029 0.000 2.082 203 R HA -0.198 4.142 4.340 0.000 0.000 0.234 203 R C 1.870 178.160 176.300 -0.017 0.000 1.136 203 R CA 1.913 57.995 56.100 -0.031 0.000 0.935 203 R CB -1.184 29.097 30.300 -0.033 0.000 0.842 203 R HN 0.651 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 0.953 54.956 54.000 0.005 0.000 0.879 204 D CB 0.050 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 1.218 121.627 120.400 0.014 0.000 2.056 205 K HA 0.227 4.547 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 1.439 57.742 56.287 0.027 0.000 0.955 205 K CB -0.948 31.560 32.500 0.012 0.000 0.769 205 K HN -0.003 nan 8.250 nan 0.000 0.447 206 A N 1.767 124.608 122.820 0.034 0.000 1.909 206 A HA -0.363 3.957 4.320 0.000 0.000 0.221 206 A C 2.047 179.695 177.584 0.107 0.000 1.223 206 A CA 3.376 55.442 52.037 0.048 0.000 0.658 206 A CB -1.041 17.956 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 2.015 58.416 56.287 0.189 0.000 0.931 207 K CB -0.587 31.977 32.500 0.107 0.000 0.714 207 K HN 0.606 nan 8.250 nan 0.000 0.440 208 E N 0.754 121.067 120.200 0.189 0.000 2.097 208 E HA -0.183 4.167 4.350 0.000 0.000 0.196 208 E C 2.054 178.791 176.600 0.228 0.000 1.000 208 E CA 1.734 58.237 56.400 0.172 0.000 0.804 208 E CB -0.321 29.434 29.700 0.091 0.000 0.740 208 E HN 0.310 nan 8.360 nan 0.000 0.454 209 L N -0.435 120.925 121.223 0.227 0.000 2.017 209 L HA -0.180 4.160 4.340 0.000 0.000 0.208 209 L C 2.411 179.484 176.870 0.337 0.000 1.073 209 L CA 1.161 56.162 54.840 0.268 0.000 0.745 209 L CB -0.520 41.663 42.059 0.208 0.000 0.894 209 L HN 0.312 nan 8.230 nan 0.000 0.432 210 W N 1.765 123.134 121.300 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 -1.166 119.364 120.400 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 1.624 55.673 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 1.143 122.454 121.300 0.017 0.000 2.338 212 W HA -0.227 4.433 4.660 0.000 0.000 0.304 212 W C 2.104 178.606 176.519 -0.029 0.000 1.212 212 W CA 0.385 57.730 57.345 0.000 0.000 1.264 212 W CB -0.192 29.282 29.460 0.023 0.000 1.142 212 W HN -0.002 nan 8.180 nan 0.000 0.512 213 L N 0.496 121.709 121.223 -0.016 0.000 1.976 213 L HA -0.270 4.070 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 2.430 57.168 54.840 -0.170 0.000 0.746 213 L CB -1.578 40.455 42.059 -0.044 0.000 0.890 213 L HN 0.177 nan 8.230 nan 0.000 0.432 214 Y N -0.709 119.365 120.300 -0.377 0.000 2.193 214 Y HA -0.338 4.212 4.550 0.000 0.000 0.285 214 Y C 2.595 178.313 175.900 -0.305 0.000 1.166 214 Y CA 1.781 59.633 58.100 -0.413 0.000 1.181 214 Y CB -0.087 37.994 38.460 -0.632 0.000 0.976 214 Y HN 0.339 nan 8.280 nan 0.000 0.520 215 Q N 0.791 120.404 119.800 -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 -0.841 27.858 28.738 -0.065 0.000 0.913 215 Q HN 0.642 nan 8.270 nan 0.000 0.420 216 L N 0.516 121.370 121.223 -0.614 0.000 1.990 216 L HA -0.286 4.054 4.340 0.000 0.000 0.213 216 L C 2.661 179.315 176.870 -0.361 0.000 1.072 216 L CA 1.682 56.198 54.840 -0.541 0.000 0.755 216 L CB -0.690 40.992 42.059 -0.627 0.000 0.889 216 L HN 0.325 nan 8.230 nan 0.000 0.432 217 Q N -0.793 118.811 119.800 -0.326 0.000 2.062 217 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 217 Q C 2.303 178.154 176.000 -0.248 0.000 0.996 217 Q CA 2.508 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 0.279 114.575 114.554 -0.430 0.000 2.746 218 T HA -0.173 4.177 4.350 0.000 0.000 0.267 218 T C 1.437 175.975 174.700 -0.270 0.000 1.039 218 T CA 1.482 63.336 62.100 -0.409 0.000 1.142 218 T CB -0.063 68.401 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 -0.138 4.212 4.350 0.000 0.000 0.192 219 E C 2.333 178.727 176.600 -0.344 0.000 0.991 219 E CA 0.954 57.106 56.400 -0.413 0.000 0.799 219 E CB -0.177 29.257 29.700 -0.444 0.000 0.748 219 E HN 0.440 nan 8.360 nan 0.000 0.449 220 K N 0.569 120.877 120.400 -0.153 0.000 2.113 220 K HA -0.237 4.083 4.320 0.000 0.000 0.208 220 K C 2.130 178.752 176.600 0.038 0.000 1.047 220 K CA 1.331 57.624 56.287 0.011 0.000 0.928 220 K CB -0.214 32.289 32.500 0.005 0.000 0.716 220 K HN 0.127 nan 8.250 nan 0.000 0.446 221 Y N 1.794 122.023 120.300 -0.117 0.000 2.181 221 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 221 Y C 1.689 177.545 175.900 -0.073 0.000 1.146 221 Y CA 1.960 60.010 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 -0.267 120.146 120.400 0.022 0.000 2.097 222 D HA -0.193 4.447 4.640 0.000 0.000 0.197 222 D C 2.213 178.499 176.300 -0.024 0.000 0.984 222 D CA 1.527 55.496 54.000 -0.052 0.000 0.826 222 D CB -0.871 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 1.465 121.384 119.950 -0.051 0.000 2.154 223 F HA -0.242 4.285 4.527 0.000 0.000 0.301 223 F C 2.474 178.224 175.800 -0.083 0.000 1.087 223 F CA 0.604 58.570 58.000 -0.057 0.000 1.274 223 F CB 0.029 38.997 39.000 -0.053 0.000 1.009 223 F HN -0.050 nan 8.300 nan 0.000 0.485 224 A N 0.147 123.011 122.820 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 1.481 53.484 52.037 -0.056 0.000 0.610 224 A CB -0.702 18.197 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 -0.257 4.093 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 1.444 57.746 56.400 -0.163 0.000 0.810 225 E CB -0.373 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 0.119 119.916 119.800 -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 1.917 57.742 55.803 0.036 0.000 0.837 226 Q CB -0.246 28.554 28.738 0.103 0.000 0.902 226 Q HN 0.372 nan 8.270 nan 0.000 0.423 227 I N -0.276 120.304 120.570 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 63.136 61.300 0.001 0.000 1.339 227 I CB -0.438 37.553 38.000 -0.016 0.000 1.039 227 I HN 0.032 nan 8.210 nan 0.000 0.409 228 K N 0.345 120.740 120.400 -0.008 0.000 2.020 228 K HA -0.254 4.066 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 2.051 58.339 56.287 0.002 0.000 0.929 228 K CB -0.457 32.025 32.500 -0.030 0.000 0.714 228 K HN 0.254 nan 8.250 nan 0.000 0.443 229 R N 1.755 122.277 120.500 0.036 0.000 2.091 229 R HA -0.095 4.245 4.340 0.000 0.000 0.238 229 R C 1.885 178.248 176.300 0.104 0.000 1.136 229 R CA 1.631 57.777 56.100 0.077 0.000 0.959 229 R CB -0.117 30.215 30.300 0.052 0.000 0.856 229 R HN 0.015 nan 8.270 nan 0.000 0.437 230 K N 0.423 120.857 120.400 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 1.415 57.724 56.287 0.037 0.000 0.931 230 K CB -0.279 32.230 32.500 0.016 0.000 0.714 230 K HN 0.064 nan 8.250 nan 0.000 0.440 231 K N 0.200 120.625 120.400 0.041 0.000 2.160 231 K HA -0.192 4.128 4.320 0.000 0.000 0.206 231 K C 2.041 178.681 176.600 0.066 0.000 1.047 231 K CA 1.209 57.520 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 1.370 121.662 120.300 -0.013 0.000 2.337 232 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 232 Y C 1.576 177.471 175.900 -0.009 0.000 1.123 232 Y CA 1.151 59.244 58.100 -0.011 0.000 1.201 232 Y CB 0.187 38.641 38.460 -0.010 0.000 1.011 232 Y HN 0.069 nan 8.280 nan 0.000 0.545 233 E N 0.474 120.611 120.200 -0.104 0.000 2.085 233 E HA -0.221 4.129 4.350 0.000 0.000 0.194 233 E C 2.316 178.809 176.600 -0.180 0.000 0.994 233 E CA 1.656 57.961 56.400 -0.158 0.000 0.801 233 E CB -0.349 29.325 29.700 -0.044 0.000 0.743 233 E HN 0.563 nan 8.360 nan 0.000 0.453 234 I N 0.919 121.419 120.570 -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 62.156 61.300 -0.094 0.000 1.324 234 I CB -0.549 37.420 38.000 -0.053 0.000 1.044 234 I HN -0.070 nan 8.210 nan 0.000 0.399 235 V N 0.761 120.593 119.914 -0.137 0.000 2.277 235 V HA -0.383 3.737 4.120 0.000 0.000 0.255 235 V C 2.450 178.435 176.094 -0.181 0.000 1.074 235 V CA 2.758 64.978 62.300 -0.133 0.000 1.058 235 V CB -1.571 30.186 31.823 -0.111 0.000 0.656 235 V HN 0.518 nan 8.190 nan 0.000 0.449 236 T N 0.116 114.479 114.554 -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 1.571 63.513 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 1.221 122.358 121.223 -0.143 0.000 2.261 237 L HA -0.027 4.313 4.340 0.000 0.000 0.216 237 L C 2.297 179.125 176.870 -0.069 0.000 1.114 237 L CA 1.508 56.295 54.840 -0.089 0.000 0.777 237 L CB -0.442 41.571 42.059 -0.076 0.000 0.910 237 L HN 0.129 nan 8.230 nan 0.000 0.440 238 R N -1.390 119.066 120.500 -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 -0.365 29.906 30.300 -0.047 0.000 0.879 238 R HN 0.362 nan 8.270 nan 0.000 0.439 239 N N 1.124 119.792 118.700 -0.053 0.000 2.289 239 N HA -0.117 4.623 4.740 0.000 0.000 0.184 239 N C 1.560 177.050 175.510 -0.033 0.000 1.016 239 N CA 1.130 54.156 53.050 -0.040 0.000 0.872 239 N CB -0.055 38.407 38.487 -0.043 0.000 0.973 239 N HN 0.223 nan 8.380 nan 0.000 0.433 240 R N 0.094 120.571 120.500 -0.040 0.000 2.148 240 R HA 0.151 4.491 4.340 0.000 0.000 0.223 240 R C 2.056 178.342 176.300 -0.023 0.000 1.088 240 R CA 0.482 56.564 56.100 -0.030 0.000 0.985 240 R CB -0.028 30.251 30.300 -0.034 0.000 0.880 240 R HN 0.241 nan 8.270 nan 0.000 0.451 241 I N 0.770 121.324 120.570 -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 1.245 62.533 61.300 -0.020 0.000 1.397 241 I CB -0.152 37.834 38.000 -0.023 0.000 1.072 241 I HN 0.075 nan 8.210 nan 0.000 0.417 242 D N 0.325 120.714 120.400 -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 1.015 55.007 54.000 -0.015 0.000 0.826 242 D CB -0.311 40.479 40.800 -0.017 0.000 0.978 242 D HN 0.140 nan 8.370 nan 0.000 0.456 243 Q N 0.260 120.056 119.800 -0.007 0.000 2.152 243 Q HA -0.058 4.282 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 1.591 57.393 55.803 -0.001 0.000 0.863 243 Q CB -0.247 28.488 28.738 -0.004 0.000 0.904 243 Q HN 0.225 nan 8.270 nan 0.000 0.422 244 A N -0.359 122.462 122.820 0.001 0.000 2.503 244 A HA 0.052 4.372 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 18.977 19.000 -0.001 0.000 1.000 244 A HN 0.231 nan 8.150 nan 0.000 0.530 245 Q N 1.014 120.825 119.800 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 1.235 57.056 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 2.807 123.267 120.400 0.099 0.000 4.768 246 K HA -0.183 4.137 4.320 0.000 0.000 0.286 246 K C 0.216 176.916 176.600 0.167 0.000 0.770 246 K CA 0.830 57.208 56.287 0.152 0.000 0.824 246 K CB -1.428 31.111 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 0.721 176.047 175.328 -0.003 0.000 1.038 247 H CA 0.776 56.822 56.048 -0.003 0.000 1.186 247 H CB -0.524 29.237 29.762 -0.003 0.000 1.339 247 H HN 0.672 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