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 2pv1_1_A DATA FIRST_RESID 172 DATA SEQUENCE TELNLSHILI PLPENPTSDQ VNEAESQARA IVDQARNGAD FGKLAIAHSA DATA SEQUENCE DQQALNGGQM GWGRIQELPG IFAQALSTAK KGDIVGPIRS GVGFHILKVN DATA SEQUENCE DLR 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 172 T HA 0.000 nan 4.350 nan 0.000 0.228 172 T C 0.000 174.736 174.700 0.060 0.000 1.109 172 T CA 0.000 62.118 62.100 0.030 0.000 1.349 172 T CB 0.000 68.868 68.868 0.000 0.000 0.612 173 E N 0.515 120.774 120.200 0.098 0.000 2.336 173 E HA 0.700 5.070 4.350 0.032 0.000 0.267 173 E C -1.702 175.104 176.600 0.343 0.000 0.906 173 E CA -0.795 55.722 56.400 0.196 0.000 0.781 173 E CB 2.415 32.240 29.700 0.209 0.000 1.261 173 E HN -0.044 nan 8.360 nan 0.000 0.436 174 L N 1.623 123.028 121.223 0.304 0.000 2.333 174 L HA 0.373 4.732 4.340 0.032 0.000 0.269 174 L C -0.287 176.567 176.870 -0.026 0.000 1.010 174 L CA -0.669 54.272 54.840 0.169 0.000 0.818 174 L CB 1.451 43.535 42.059 0.041 0.000 1.306 174 L HN 0.379 nan 8.230 nan 0.000 0.430 175 N N 2.644 121.053 118.700 -0.485 0.000 2.417 175 N HA 0.589 5.349 4.740 0.032 0.000 0.274 175 N C -1.608 173.638 175.510 -0.440 0.000 0.987 175 N CA -0.237 52.315 53.050 -0.830 0.000 0.912 175 N CB 1.006 38.498 38.487 -1.659 0.000 1.177 175 N HN 0.489 nan 8.380 nan 0.000 0.490 176 L N 1.057 122.100 121.223 -0.300 0.000 2.333 176 L HA 0.571 4.930 4.340 0.032 0.000 0.263 176 L C 0.031 176.807 176.870 -0.157 0.000 1.014 176 L CA -0.801 53.909 54.840 -0.217 0.000 0.820 176 L CB 2.087 44.058 42.059 -0.146 0.000 1.352 176 L HN 0.369 nan 8.230 nan 0.000 0.421 177 S N -0.972 114.637 115.700 -0.151 0.000 2.570 177 S HA 0.560 5.050 4.470 0.032 0.000 0.286 177 S C -1.488 173.204 174.600 0.154 0.000 1.099 177 S CA -0.580 57.636 58.200 0.026 0.000 0.913 177 S CB 2.000 65.259 63.200 0.098 0.000 1.085 177 S HN 0.597 nan 8.310 nan 0.000 0.480 178 H N 1.255 120.453 119.070 0.213 0.000 2.768 178 H HA 0.673 5.251 4.556 0.036 0.000 0.371 178 H C -1.751 173.718 175.328 0.236 0.000 1.151 178 H CA -0.617 55.554 56.048 0.205 0.000 1.165 178 H CB 1.073 30.895 29.762 0.099 0.000 1.722 178 H HN 0.529 nan 8.280 nan 0.000 0.543 179 I N 4.448 124.773 120.570 -0.409 0.000 2.582 179 I HA 0.164 4.353 4.170 0.032 0.000 0.292 179 I C -1.151 174.618 176.117 -0.581 0.000 1.066 179 I CA -0.946 60.121 61.300 -0.388 0.000 1.053 179 I CB 2.485 40.313 38.000 -0.286 0.000 1.241 179 I HN 0.313 nan 8.210 nan 0.000 0.421 180 L N 7.673 128.716 121.223 -0.300 0.000 2.333 180 L HA 0.588 4.948 4.340 0.032 0.000 0.280 180 L C -1.208 175.614 176.870 -0.080 0.000 1.004 180 L CA -0.273 54.466 54.840 -0.168 0.000 0.820 180 L CB 1.339 43.414 42.059 0.027 0.000 1.247 180 L HN 0.311 nan 8.230 nan 0.000 0.416 181 I N 7.643 128.182 120.570 -0.052 0.000 2.330 181 I HA 0.359 4.548 4.170 0.032 0.000 0.286 181 I C -2.132 173.997 176.117 0.019 0.000 1.025 181 I CA -2.253 59.053 61.300 0.009 0.000 1.197 181 I CB 0.976 39.001 38.000 0.043 0.000 1.358 181 I HN 0.483 nan 8.210 nan 0.000 0.467 182 P HA 0.278 nan 4.420 nan 0.000 0.271 182 P C -0.942 176.359 177.300 0.002 0.000 1.218 182 P CA -0.170 62.925 63.100 -0.009 0.000 0.780 182 P CB 1.616 33.317 31.700 0.002 0.000 0.901 183 L N 3.414 124.619 121.223 -0.029 0.000 2.455 183 L HA 0.462 4.821 4.340 0.032 0.000 0.264 183 L C -2.091 174.762 176.870 -0.029 0.000 0.968 183 L CA -2.229 52.594 54.840 -0.028 0.000 0.827 183 L CB 2.771 44.785 42.059 -0.076 0.000 1.317 183 L HN 0.285 nan 8.230 nan 0.000 0.407 184 P HA 0.149 nan 4.420 nan 0.000 0.282 184 P C -0.847 176.442 177.300 -0.017 0.000 1.287 184 P CA -0.528 62.566 63.100 -0.012 0.000 0.792 184 P CB 0.923 32.621 31.700 -0.004 0.000 1.163 185 E N 0.436 120.628 120.200 -0.013 0.000 2.398 185 E HA -0.019 4.351 4.350 0.032 0.000 0.263 185 E C -0.094 176.498 176.600 -0.012 0.000 1.046 185 E CA -0.207 56.184 56.400 -0.014 0.000 0.908 185 E CB -0.192 29.502 29.700 -0.010 0.000 0.963 185 E HN 0.307 nan 8.360 nan 0.000 0.431 186 N N 2.292 120.984 118.700 -0.014 0.000 2.688 186 N HA -0.123 4.637 4.740 0.032 0.000 0.258 186 N C -2.395 173.111 175.510 -0.006 0.000 1.016 186 N CA 0.692 53.736 53.050 -0.009 0.000 0.747 186 N CB -1.205 37.279 38.487 -0.006 0.000 0.895 186 N HN 0.458 nan 8.380 nan 0.000 0.543 187 P HA 0.074 nan 4.420 nan 0.000 0.271 187 P C 0.453 177.757 177.300 0.007 0.000 1.218 187 P CA -0.022 63.077 63.100 -0.001 0.000 0.780 187 P CB 0.696 32.392 31.700 -0.006 0.000 0.901 188 T N -1.899 112.662 114.554 0.012 0.000 2.816 188 T HA 0.085 4.454 4.350 0.032 0.000 0.282 188 T C 1.456 176.170 174.700 0.023 0.000 0.993 188 T CA -0.123 61.986 62.100 0.015 0.000 0.994 188 T CB 0.448 69.324 68.868 0.013 0.000 1.025 188 T HN 0.364 nan 8.240 nan 0.000 0.529 189 S N 0.234 115.948 115.700 0.023 0.000 2.383 189 S HA -0.155 4.334 4.470 0.032 0.000 0.229 189 S C 1.514 176.133 174.600 0.032 0.000 1.030 189 S CA 1.692 59.910 58.200 0.030 0.000 1.002 189 S CB -0.963 62.250 63.200 0.023 0.000 0.829 189 S HN 0.761 nan 8.310 nan 0.000 0.467 190 D N 0.982 121.397 120.400 0.024 0.000 2.117 190 D HA -0.084 4.576 4.640 0.032 0.000 0.197 190 D C 2.278 178.595 176.300 0.029 0.000 0.987 190 D CA 1.134 55.147 54.000 0.021 0.000 0.829 190 D CB -0.464 40.345 40.800 0.014 0.000 0.961 190 D HN 0.593 nan 8.370 nan 0.000 0.460 191 Q N 0.129 119.949 119.800 0.033 0.000 2.079 191 Q HA -0.080 4.279 4.340 0.032 0.000 0.200 191 Q C 2.415 178.461 176.000 0.077 0.000 0.974 191 Q CA 0.821 56.650 55.803 0.042 0.000 0.840 191 Q CB 0.025 28.782 28.738 0.032 0.000 0.898 191 Q HN 0.143 nan 8.270 nan 0.000 0.430 192 V N 1.879 121.847 119.914 0.091 0.000 2.261 192 V HA -0.280 3.859 4.120 0.032 0.000 0.246 192 V C 1.743 177.938 176.094 0.167 0.000 1.047 192 V CA 1.914 64.317 62.300 0.171 0.000 1.015 192 V CB -0.648 31.258 31.823 0.139 0.000 0.642 192 V HN 0.390 nan 8.190 nan 0.000 0.446 193 N N -0.029 118.720 118.700 0.082 0.000 2.149 193 N HA -0.197 4.562 4.740 0.032 0.000 0.188 193 N C 1.882 177.392 175.510 0.000 0.000 1.019 193 N CA 1.652 54.721 53.050 0.031 0.000 0.857 193 N CB -0.307 38.189 38.487 0.016 0.000 0.997 193 N HN 0.689 nan 8.380 nan 0.000 0.426 194 E N 0.518 120.728 120.200 0.016 0.000 2.047 194 E HA -0.068 4.302 4.350 0.032 0.000 0.191 194 E C 1.814 178.405 176.600 -0.015 0.000 0.987 194 E CA 1.044 57.441 56.400 -0.005 0.000 0.799 194 E CB -0.039 29.666 29.700 0.007 0.000 0.752 194 E HN 0.310 nan 8.360 nan 0.000 0.449 195 A N 1.056 123.904 122.820 0.047 0.000 1.902 195 A HA -0.238 4.102 4.320 0.032 0.000 0.217 195 A C 2.058 179.564 177.584 -0.130 0.000 1.181 195 A CA 1.731 53.815 52.037 0.078 0.000 0.623 195 A CB -0.590 18.581 19.000 0.285 0.000 0.818 195 A HN 0.450 nan 8.150 nan 0.000 0.443 196 E N -0.383 119.635 120.200 -0.303 0.000 2.072 196 E HA -0.160 4.209 4.350 0.032 0.000 0.191 196 E C 2.192 178.535 176.600 -0.428 0.000 0.985 196 E CA 1.220 57.125 56.400 -0.825 0.000 0.801 196 E CB -0.157 29.158 29.700 -0.642 0.000 0.750 196 E HN 0.580 nan 8.360 nan 0.000 0.452 197 S N 0.111 115.671 115.700 -0.232 0.000 2.356 197 S HA -0.278 4.211 4.470 0.032 0.000 0.223 197 S C 2.113 176.613 174.600 -0.168 0.000 1.032 197 S CA 1.839 59.940 58.200 -0.165 0.000 1.005 197 S CB -0.280 62.857 63.200 -0.105 0.000 0.867 197 S HN 0.436 nan 8.310 nan 0.000 0.449 198 Q N 0.231 119.934 119.800 -0.161 0.000 2.079 198 Q HA -0.022 4.338 4.340 0.032 0.000 0.200 198 Q C 2.180 178.064 176.000 -0.193 0.000 0.974 198 Q CA 1.497 57.198 55.803 -0.169 0.000 0.840 198 Q CB -0.566 28.087 28.738 -0.142 0.000 0.898 198 Q HN 0.668 nan 8.270 nan 0.000 0.430 199 A N 1.002 123.694 122.820 -0.212 0.000 1.902 199 A HA -0.176 4.164 4.320 0.032 0.000 0.217 199 A C 2.076 179.555 177.584 -0.175 0.000 1.181 199 A CA 1.474 53.395 52.037 -0.194 0.000 0.623 199 A CB -0.470 18.383 19.000 -0.245 0.000 0.818 199 A HN 0.387 nan 8.150 nan 0.000 0.443 200 R N -0.590 119.787 120.500 -0.205 0.000 2.092 200 R HA -0.038 4.321 4.340 0.032 0.000 0.231 200 R C 2.432 178.666 176.300 -0.109 0.000 1.119 200 R CA 1.068 57.081 56.100 -0.144 0.000 0.970 200 R CB -0.413 29.798 30.300 -0.148 0.000 0.864 200 R HN 0.518 nan 8.270 nan 0.000 0.440 201 A N 1.230 123.974 122.820 -0.126 0.000 1.898 201 A HA -0.118 4.221 4.320 0.032 0.000 0.216 201 A C 2.117 179.636 177.584 -0.108 0.000 1.181 201 A CA 1.100 53.071 52.037 -0.111 0.000 0.620 201 A CB -0.387 18.536 19.000 -0.128 0.000 0.819 201 A HN 0.163 nan 8.150 nan 0.000 0.442 202 I N -0.507 119.981 120.570 -0.138 0.000 2.226 202 I HA -0.205 3.984 4.170 0.032 0.000 0.245 202 I C 2.340 178.432 176.117 -0.041 0.000 1.100 202 I CA 0.972 62.199 61.300 -0.121 0.000 1.374 202 I CB -0.298 37.601 38.000 -0.169 0.000 1.057 202 I HN 0.147 nan 8.210 nan 0.000 0.413 203 V N 0.888 120.785 119.914 -0.028 0.000 2.287 203 V HA -0.327 3.813 4.120 0.032 0.000 0.248 203 V C 2.103 178.203 176.094 0.010 0.000 1.053 203 V CA 2.106 64.417 62.300 0.017 0.000 1.027 203 V CB -0.667 31.155 31.823 -0.002 0.000 0.646 203 V HN 0.416 nan 8.190 nan 0.000 0.447 204 D N -0.491 119.898 120.400 -0.018 0.000 2.117 204 D HA -0.186 4.474 4.640 0.032 0.000 0.197 204 D C 2.346 178.643 176.300 -0.004 0.000 0.987 204 D CA 1.291 55.282 54.000 -0.015 0.000 0.829 204 D CB -0.268 40.515 40.800 -0.029 0.000 0.961 204 D HN 0.542 nan 8.370 nan 0.000 0.460 205 Q N 0.271 120.065 119.800 -0.010 0.000 2.084 205 Q HA -0.073 4.286 4.340 0.032 0.000 0.202 205 Q C 2.206 178.224 176.000 0.030 0.000 0.978 205 Q CA 1.441 57.245 55.803 0.001 0.000 0.844 205 Q CB -0.129 28.601 28.738 -0.012 0.000 0.898 205 Q HN 0.224 nan 8.270 nan 0.000 0.426 206 A N 1.060 123.916 122.820 0.060 0.000 1.969 206 A HA -0.144 4.195 4.320 0.032 0.000 0.218 206 A C 1.860 179.490 177.584 0.077 0.000 1.169 206 A CA 1.038 53.151 52.037 0.127 0.000 0.635 206 A CB -0.235 18.933 19.000 0.280 0.000 0.810 206 A HN 0.182 nan 8.150 nan 0.000 0.445 207 R N -0.973 119.553 120.500 0.044 0.000 2.299 207 R HA 0.023 4.383 4.340 0.032 0.000 0.197 207 R C 0.488 176.796 176.300 0.014 0.000 0.971 207 R CA 0.695 56.807 56.100 0.020 0.000 1.030 207 R CB -0.067 30.238 30.300 0.009 0.000 0.932 207 R HN 0.427 nan 8.270 nan 0.000 0.477 208 N N -0.356 118.354 118.700 0.017 0.000 2.467 208 N HA 0.089 4.848 4.740 0.032 0.000 0.278 208 N C 0.150 175.669 175.510 0.015 0.000 1.306 208 N CA 0.400 53.457 53.050 0.011 0.000 0.905 208 N CB 0.872 39.361 38.487 0.005 0.000 1.236 208 N HN 0.232 nan 8.380 nan 0.000 0.509 209 G N -0.803 108.010 108.800 0.022 0.000 2.176 209 G HA2 -0.226 3.753 3.960 0.032 0.000 0.253 209 G HA3 -0.226 3.753 3.960 0.032 0.000 0.253 209 G C 0.357 175.276 174.900 0.031 0.000 0.979 209 G CA 0.105 45.219 45.100 0.023 0.000 0.641 209 G HN 0.716 nan 8.290 nan 0.000 0.530 210 A N 0.281 123.123 122.820 0.038 0.000 2.445 210 A HA 0.472 4.811 4.320 0.032 0.000 0.242 210 A C 0.524 178.145 177.584 0.062 0.000 1.075 210 A CA 0.506 52.566 52.037 0.039 0.000 0.777 210 A CB 0.329 19.349 19.000 0.032 0.000 1.013 210 A HN 0.434 nan 8.150 nan 0.000 0.493 211 D N 1.761 122.189 120.400 0.047 0.000 2.382 211 D HA 0.003 4.663 4.640 0.032 0.000 0.259 211 D C 0.620 176.971 176.300 0.086 0.000 1.224 211 D CA 0.062 54.100 54.000 0.064 0.000 0.894 211 D CB 0.152 40.970 40.800 0.031 0.000 1.127 211 D HN 0.466 nan 8.370 nan 0.000 0.487 212 F N 3.696 123.637 119.950 -0.016 0.000 2.134 212 F HA -0.014 4.540 4.527 0.045 0.000 0.299 212 F C 2.195 177.985 175.800 -0.016 0.000 1.097 212 F CA 1.857 59.847 58.000 -0.017 0.000 1.264 212 F CB -0.035 38.947 39.000 -0.030 0.000 1.001 212 F HN 0.513 nan 8.300 nan 0.000 0.479 213 G N -0.058 108.830 108.800 0.148 0.000 2.422 213 G HA2 -0.257 3.722 3.960 0.032 0.000 0.218 213 G HA3 -0.257 3.722 3.960 0.032 0.000 0.218 213 G C 1.701 176.573 174.900 -0.047 0.000 1.146 213 G CA 0.798 45.930 45.100 0.053 0.000 0.769 213 G HN 0.327 nan 8.290 nan 0.000 0.547 214 K N -0.202 120.172 120.400 -0.045 0.000 2.155 214 K HA 0.177 4.517 4.320 0.032 0.000 0.203 214 K C 2.423 178.944 176.600 -0.132 0.000 1.052 214 K CA 0.306 56.548 56.287 -0.075 0.000 0.948 214 K CB -0.180 32.292 32.500 -0.046 0.000 0.728 214 K HN 0.255 nan 8.250 nan 0.000 0.448 215 L N 0.571 121.701 121.223 -0.156 0.000 2.083 215 L HA -0.173 4.186 4.340 0.032 0.000 0.209 215 L C 2.552 179.290 176.870 -0.219 0.000 1.083 215 L CA 1.025 55.772 54.840 -0.156 0.000 0.752 215 L CB -0.508 41.416 42.059 -0.226 0.000 0.899 215 L HN 0.198 nan 8.230 nan 0.000 0.433 216 A N 0.303 122.941 122.820 -0.303 0.000 1.873 216 A HA -0.165 4.174 4.320 0.032 0.000 0.215 216 A C 2.205 179.700 177.584 -0.148 0.000 1.186 216 A CA 1.357 53.259 52.037 -0.226 0.000 0.616 216 A CB -0.619 18.274 19.000 -0.177 0.000 0.823 216 A HN 0.312 nan 8.150 nan 0.000 0.442 217 I N -0.164 120.324 120.570 -0.136 0.000 2.194 217 I HA -0.333 3.856 4.170 0.032 0.000 0.246 217 I C 2.886 178.896 176.117 -0.178 0.000 1.093 217 I CA 1.332 62.561 61.300 -0.118 0.000 1.355 217 I CB -0.202 37.741 38.000 -0.095 0.000 1.046 217 I HN 0.371 nan 8.210 nan 0.000 0.413 218 A N -0.612 122.028 122.820 -0.300 0.000 1.970 218 A HA -0.146 4.193 4.320 0.032 0.000 0.216 218 A C 1.778 178.991 177.584 -0.619 0.000 1.170 218 A CA 1.506 53.234 52.037 -0.515 0.000 0.645 218 A CB -0.637 17.902 19.000 -0.768 0.000 0.816 218 A HN 0.573 nan 8.150 nan 0.000 0.447 219 H N -2.356 116.655 119.070 -0.098 0.000 3.457 219 H HA 0.275 4.819 4.556 -0.020 0.000 0.255 219 H C 0.653 175.927 175.328 -0.090 0.000 1.082 219 H CA 0.343 56.334 56.048 -0.094 0.000 1.189 219 H CB 0.439 30.132 29.762 -0.115 0.000 1.511 219 H HN 0.340 nan 8.280 nan 0.000 0.527 220 S N 0.604 116.295 115.700 -0.014 0.000 2.565 220 S HA 0.401 4.890 4.470 0.032 0.000 0.276 220 S C 1.247 175.847 174.600 0.000 0.000 1.326 220 S CA 0.039 58.224 58.200 -0.025 0.000 1.045 220 S CB 0.920 64.090 63.200 -0.050 0.000 0.918 220 S HN 0.453 nan 8.310 nan 0.000 0.505 221 A N 3.501 126.330 122.820 0.013 0.000 2.267 221 A HA 0.248 4.587 4.320 0.032 0.000 0.213 221 A C 0.545 178.160 177.584 0.053 0.000 1.192 221 A CA -0.097 51.956 52.037 0.027 0.000 0.851 221 A CB -0.382 18.631 19.000 0.023 0.000 0.881 221 A HN 0.868 nan 8.150 nan 0.000 0.494 222 D N -0.605 119.847 120.400 0.086 0.000 2.360 222 D HA 0.132 4.791 4.640 0.032 0.000 0.242 222 D C 1.630 177.984 176.300 0.090 0.000 1.184 222 D CA 0.207 54.286 54.000 0.131 0.000 0.930 222 D CB 0.600 41.556 40.800 0.260 0.000 1.161 222 D HN 0.362 nan 8.370 nan 0.000 0.447 223 Q N 0.502 120.352 119.800 0.083 0.000 2.364 223 Q HA -0.190 4.169 4.340 0.032 0.000 0.209 223 Q C 0.690 176.723 176.000 0.055 0.000 0.977 223 Q CA 0.985 56.822 55.803 0.057 0.000 0.885 223 Q CB 0.039 28.805 28.738 0.047 0.000 0.941 223 Q HN 0.429 nan 8.270 nan 0.000 0.464 224 Q N -0.318 119.527 119.800 0.076 0.000 2.220 224 Q HA 0.286 4.646 4.340 0.032 0.000 0.205 224 Q C 1.438 177.473 176.000 0.059 0.000 0.865 224 Q CA 0.553 56.396 55.803 0.067 0.000 0.960 224 Q CB 0.764 29.550 28.738 0.079 0.000 1.097 224 Q HN 0.502 nan 8.270 nan 0.000 0.493 225 A N 0.769 123.619 122.820 0.049 0.000 1.892 225 A HA -0.178 4.161 4.320 0.032 0.000 0.218 225 A C 1.982 179.565 177.584 -0.002 0.000 1.188 225 A CA 1.223 53.270 52.037 0.018 0.000 0.631 225 A CB -0.575 18.426 19.000 0.001 0.000 0.822 225 A HN 0.403 nan 8.150 nan 0.000 0.447 226 L N -0.778 120.446 121.223 0.001 0.000 2.362 226 L HA -0.101 4.259 4.340 0.032 0.000 0.219 226 L C 1.705 178.576 176.870 0.002 0.000 1.134 226 L CA 1.061 55.897 54.840 -0.006 0.000 0.807 226 L CB -0.379 41.677 42.059 -0.004 0.000 0.927 226 L HN 0.408 nan 8.230 nan 0.000 0.447 227 N N 0.146 118.855 118.700 0.015 0.000 2.295 227 N HA 0.096 4.856 4.740 0.032 0.000 0.221 227 N C 1.027 176.555 175.510 0.030 0.000 1.129 227 N CA 0.620 53.683 53.050 0.022 0.000 0.836 227 N CB 0.290 38.793 38.487 0.028 0.000 1.040 227 N HN 0.206 nan 8.380 nan 0.000 0.494 228 G N -0.460 108.354 108.800 0.023 0.000 2.168 228 G HA2 -0.257 3.722 3.960 0.032 0.000 0.257 228 G HA3 -0.257 3.722 3.960 0.032 0.000 0.257 228 G C 0.883 175.836 174.900 0.089 0.000 0.997 228 G CA 0.302 45.425 45.100 0.037 0.000 0.708 228 G HN 1.068 nan 8.290 nan 0.000 0.520 229 G N -1.301 107.553 108.800 0.090 0.000 2.179 229 G HA2 -0.287 3.692 3.960 0.032 0.000 0.257 229 G HA3 -0.287 3.692 3.960 0.032 0.000 0.257 229 G C 0.330 175.317 174.900 0.145 0.000 1.010 229 G CA 1.043 46.235 45.100 0.153 0.000 0.736 229 G HN 1.220 nan 8.290 nan 0.000 0.513 230 Q N -1.090 118.762 119.800 0.086 0.000 2.300 230 Q HA 0.487 4.846 4.340 0.032 0.000 0.280 230 Q C 1.500 177.517 176.000 0.028 0.000 1.033 230 Q CA 0.436 56.261 55.803 0.038 0.000 0.903 230 Q CB 0.499 29.245 28.738 0.013 0.000 1.195 230 Q HN 0.556 nan 8.270 nan 0.000 0.386 231 M N 1.099 120.695 119.600 -0.007 0.000 2.331 231 M HA 0.171 4.671 4.480 0.032 0.000 0.266 231 M C 0.793 177.080 176.300 -0.023 0.000 1.055 231 M CA 0.445 55.743 55.300 -0.004 0.000 1.048 231 M CB 0.778 33.376 32.600 -0.004 0.000 1.460 231 M HN 0.964 nan 8.290 nan 0.000 0.519 232 G N 0.796 109.547 108.800 -0.081 0.000 2.593 232 G HA2 -0.252 3.728 3.960 0.032 0.000 0.237 232 G HA3 -0.252 3.728 3.960 0.032 0.000 0.237 232 G C -1.298 173.507 174.900 -0.160 0.000 1.312 232 G CA -0.703 44.343 45.100 -0.090 0.000 0.896 232 G HN 0.422 nan 8.290 nan 0.000 0.574 233 W N 0.452 121.758 121.300 0.010 0.000 2.438 233 W HA 0.632 5.314 4.660 0.035 0.000 0.324 233 W C 0.715 177.239 176.519 0.009 0.000 1.119 233 W CA 0.652 58.001 57.345 0.007 0.000 1.221 233 W CB 1.981 31.443 29.460 0.005 0.000 1.253 233 W HN 1.245 nan 8.180 nan 0.000 0.555 234 G N 1.211 110.185 108.800 0.290 0.000 2.488 234 G HA2 0.486 4.466 3.960 0.032 0.000 0.301 234 G HA3 0.486 4.466 3.960 0.032 0.000 0.301 234 G C -1.804 173.179 174.900 0.137 0.000 1.339 234 G CA -1.380 43.822 45.100 0.171 0.000 0.803 234 G HN 0.342 nan 8.290 nan 0.000 0.482 235 R N 0.253 120.808 120.500 0.091 0.000 2.254 235 R HA 0.363 4.722 4.340 0.032 0.000 0.318 235 R C 1.393 177.730 176.300 0.062 0.000 1.031 235 R CA -0.595 55.547 56.100 0.070 0.000 0.905 235 R CB 2.027 32.356 30.300 0.049 0.000 1.050 235 R HN 0.508 nan 8.270 nan 0.000 0.456 236 I N 2.173 122.780 120.570 0.061 0.000 2.145 236 I HA -0.386 3.803 4.170 0.032 0.000 0.244 236 I C 1.401 177.548 176.117 0.050 0.000 1.075 236 I CA 1.691 63.026 61.300 0.058 0.000 1.332 236 I CB 0.252 38.282 38.000 0.051 0.000 1.033 236 I HN 0.617 nan 8.210 nan 0.000 0.410 237 Q N 0.480 120.301 119.800 0.036 0.000 2.437 237 Q HA -0.163 4.196 4.340 0.032 0.000 0.210 237 Q C 1.744 177.753 176.000 0.014 0.000 0.972 237 Q CA 1.016 56.833 55.803 0.023 0.000 0.903 237 Q CB -0.195 28.553 28.738 0.017 0.000 0.967 237 Q HN 0.672 nan 8.270 nan 0.000 0.486 238 E N -0.113 120.099 120.200 0.021 0.000 2.427 238 E HA 0.038 4.408 4.350 0.032 0.000 0.196 238 E C 0.252 176.853 176.600 0.000 0.000 1.028 238 E CA -0.074 56.332 56.400 0.010 0.000 0.864 238 E CB 0.258 29.968 29.700 0.018 0.000 0.813 238 E HN 0.265 nan 8.360 nan 0.000 0.514 239 L N 1.552 122.787 121.223 0.019 0.000 2.466 239 L HA 0.219 4.578 4.340 0.032 0.000 0.257 239 L C -2.040 174.784 176.870 -0.076 0.000 1.189 239 L CA -2.197 52.650 54.840 0.011 0.000 0.813 239 L CB -0.243 41.898 42.059 0.136 0.000 1.118 239 L HN -0.249 nan 8.230 nan 0.000 0.471 240 P HA -0.056 nan 4.420 nan 0.000 0.265 240 P C 0.659 177.836 177.300 -0.206 0.000 1.187 240 P CA 0.324 63.224 63.100 -0.333 0.000 0.766 240 P CB 0.618 31.886 31.700 -0.721 0.000 0.820 241 G N 3.174 111.895 108.800 -0.132 0.000 2.469 241 G HA2 -0.283 3.696 3.960 0.032 0.000 0.220 241 G HA3 -0.283 3.696 3.960 0.032 0.000 0.220 241 G C 1.248 176.134 174.900 -0.023 0.000 1.136 241 G CA 0.934 46.000 45.100 -0.055 0.000 0.759 241 G HN 0.695 nan 8.290 nan 0.000 0.562 242 I N -3.206 117.321 120.570 -0.071 0.000 2.454 242 I HA -0.045 4.145 4.170 0.032 0.000 0.254 242 I C 2.176 178.425 176.117 0.220 0.000 1.156 242 I CA 1.092 62.410 61.300 0.030 0.000 1.433 242 I CB -0.427 37.569 38.000 -0.007 0.000 1.082 242 I HN -0.044 nan 8.210 nan 0.000 0.432 243 F N 2.111 122.036 119.950 -0.042 0.000 2.147 243 F HA 0.256 4.802 4.527 0.032 0.000 0.291 243 F C 2.933 178.725 175.800 -0.013 0.000 1.093 243 F CA 0.440 58.423 58.000 -0.027 0.000 1.263 243 F CB -1.453 37.519 39.000 -0.047 0.000 1.036 243 F HN 0.091 nan 8.300 nan 0.000 0.481 244 A N 0.083 123.016 122.820 0.189 0.000 1.883 244 A HA -0.251 4.088 4.320 0.032 0.000 0.217 244 A C 2.169 179.797 177.584 0.075 0.000 1.186 244 A CA 1.885 53.983 52.037 0.102 0.000 0.624 244 A CB -1.017 18.019 19.000 0.059 0.000 0.822 244 A HN 0.464 nan 8.150 nan 0.000 0.444 245 Q N -0.895 118.946 119.800 0.069 0.000 2.084 245 Q HA -0.117 4.243 4.340 0.032 0.000 0.202 245 Q C 2.365 178.398 176.000 0.056 0.000 0.978 245 Q CA 1.439 57.273 55.803 0.052 0.000 0.844 245 Q CB -0.380 28.385 28.738 0.046 0.000 0.898 245 Q HN 0.695 nan 8.270 nan 0.000 0.426 246 A N 0.422 123.288 122.820 0.077 0.000 2.067 246 A HA -0.075 4.265 4.320 0.032 0.000 0.219 246 A C 1.788 179.394 177.584 0.037 0.000 1.158 246 A CA 0.836 52.910 52.037 0.063 0.000 0.661 246 A CB -0.268 18.783 19.000 0.085 0.000 0.801 246 A HN 0.281 nan 8.150 nan 0.000 0.452 247 L N -0.196 121.051 121.223 0.039 0.000 2.592 247 L HA 0.089 4.448 4.340 0.032 0.000 0.227 247 L C 1.196 178.076 176.870 0.018 0.000 1.127 247 L CA -0.111 54.739 54.840 0.017 0.000 0.884 247 L CB 0.034 42.105 42.059 0.020 0.000 1.065 247 L HN 0.310 nan 8.230 nan 0.000 0.457 248 S N 0.577 116.292 115.700 0.024 0.000 2.515 248 S HA 0.036 4.525 4.470 0.032 0.000 0.285 248 S C 1.289 175.898 174.600 0.014 0.000 1.265 248 S CA 0.615 58.827 58.200 0.020 0.000 1.079 248 S CB -0.184 63.029 63.200 0.022 0.000 0.877 248 S HN 0.646 nan 8.310 nan 0.000 0.493 249 T N 0.650 115.212 114.554 0.013 0.000 6.157 249 T HA -0.238 4.131 4.350 0.032 0.000 0.281 249 T C 0.271 174.973 174.700 0.004 0.000 2.039 249 T CA 0.793 62.899 62.100 0.009 0.000 3.312 249 T CB -2.577 66.296 68.868 0.008 0.000 1.589 249 T HN 1.654 nan 8.240 nan 0.000 1.129 250 A N 1.252 124.072 122.820 0.000 0.000 2.445 250 A HA 0.572 4.911 4.320 0.032 0.000 0.242 250 A C 0.625 178.203 177.584 -0.011 0.000 1.075 250 A CA -0.134 51.896 52.037 -0.012 0.000 0.777 250 A CB 0.428 19.414 19.000 -0.024 0.000 1.013 250 A HN 0.507 nan 8.150 nan 0.000 0.493 251 K N 1.029 121.418 120.400 -0.018 0.000 2.258 251 K HA 0.331 4.670 4.320 0.032 0.000 0.236 251 K C -0.216 176.367 176.600 -0.029 0.000 1.008 251 K CA -0.941 55.337 56.287 -0.015 0.000 0.869 251 K CB 1.201 33.695 32.500 -0.010 0.000 1.171 251 K HN 0.752 nan 8.250 nan 0.000 0.447 252 K N 0.152 120.539 120.400 -0.021 0.000 2.484 252 K HA 0.054 4.393 4.320 0.032 0.000 0.280 252 K C 0.685 177.257 176.600 -0.047 0.000 1.013 252 K CA 1.452 57.717 56.287 -0.036 0.000 1.029 252 K CB -0.170 32.323 32.500 -0.013 0.000 0.902 252 K HN 0.760 nan 8.250 nan 0.000 0.481 253 G N 3.033 111.787 108.800 -0.076 0.000 2.217 253 G HA2 -0.213 3.766 3.960 0.032 0.000 0.246 253 G HA3 -0.213 3.766 3.960 0.032 0.000 0.246 253 G C -0.383 174.465 174.900 -0.086 0.000 0.990 253 G CA 0.159 45.213 45.100 -0.076 0.000 0.627 253 G HN 0.726 nan 8.290 nan 0.000 0.522 254 D N 1.016 121.365 120.400 -0.086 0.000 2.414 254 D HA 0.456 5.115 4.640 0.032 0.000 0.242 254 D C 0.787 177.013 176.300 -0.123 0.000 1.129 254 D CA 0.221 54.173 54.000 -0.080 0.000 0.885 254 D CB 0.750 41.512 40.800 -0.063 0.000 1.198 254 D HN 0.172 nan 8.370 nan 0.000 0.437 255 I N 2.039 122.555 120.570 -0.091 0.000 2.378 255 I HA 0.278 4.467 4.170 0.032 0.000 0.291 255 I C -0.063 176.021 176.117 -0.056 0.000 0.992 255 I CA -0.780 60.462 61.300 -0.096 0.000 1.154 255 I CB 1.314 39.302 38.000 -0.021 0.000 1.315 255 I HN -0.018 nan 8.210 nan 0.000 0.448 256 V N 4.697 124.572 119.914 -0.064 0.000 2.540 256 V HA 0.982 5.121 4.120 0.032 0.000 0.302 256 V C 0.382 176.476 176.094 0.001 0.000 1.035 256 V CA -0.195 62.086 62.300 -0.032 0.000 0.873 256 V CB 1.445 33.238 31.823 -0.050 0.000 0.992 256 V HN 1.115 nan 8.190 nan 0.000 0.428 257 G N 5.379 114.198 108.800 0.032 0.000 2.347 257 G HA2 0.150 4.130 3.960 0.032 0.000 0.341 257 G HA3 0.150 4.130 3.960 0.032 0.000 0.341 257 G C -3.310 171.618 174.900 0.047 0.000 1.287 257 G CA -0.656 44.486 45.100 0.070 0.000 0.984 257 G HN 0.647 nan 8.290 nan 0.000 0.526 258 P HA 0.553 nan 4.420 nan 0.000 0.275 258 P C -0.561 176.896 177.300 0.261 0.000 1.227 258 P CA -0.065 63.116 63.100 0.135 0.000 0.781 258 P CB 1.035 32.727 31.700 -0.014 0.000 0.906 259 I N 2.416 123.200 120.570 0.357 0.000 2.382 259 I HA 0.377 4.566 4.170 0.032 0.000 0.286 259 I C 0.878 177.247 176.117 0.421 0.000 1.002 259 I CA -0.885 60.631 61.300 0.359 0.000 1.135 259 I CB 1.816 40.027 38.000 0.352 0.000 1.288 259 I HN 0.269 nan 8.210 nan 0.000 0.448 260 R N 4.711 125.370 120.500 0.265 0.000 2.410 260 R HA 0.629 4.988 4.340 0.032 0.000 0.288 260 R C -0.265 176.075 176.300 0.067 0.000 1.051 260 R CA -0.074 56.021 56.100 -0.009 0.000 1.021 260 R CB 1.243 31.409 30.300 -0.223 0.000 1.032 260 R HN 0.838 nan 8.270 nan 0.000 0.481 261 S N 1.236 116.959 115.700 0.038 0.000 2.776 261 S HA 0.354 4.843 4.470 0.032 0.000 0.292 261 S C 0.936 175.528 174.600 -0.014 0.000 1.187 261 S CA -0.444 57.794 58.200 0.064 0.000 0.834 261 S CB 1.149 64.458 63.200 0.183 0.000 1.199 261 S HN 0.633 nan 8.310 nan 0.000 0.514 262 G N 0.114 108.912 108.800 -0.002 0.000 2.462 262 G HA2 -0.109 3.870 3.960 0.032 0.000 0.220 262 G HA3 -0.109 3.870 3.960 0.032 0.000 0.220 262 G C 1.193 176.076 174.900 -0.028 0.000 1.121 262 G CA 1.287 46.372 45.100 -0.025 0.000 0.758 262 G HN 1.496 nan 8.290 nan 0.000 0.559 263 V N -2.726 117.193 119.914 0.008 0.000 3.649 263 V HA 0.627 4.766 4.120 0.032 0.000 0.275 263 V C 1.044 177.081 176.094 -0.094 0.000 1.281 263 V CA 0.524 62.817 62.300 -0.011 0.000 1.143 263 V CB -0.702 31.152 31.823 0.052 0.000 0.892 263 V HN 1.006 nan 8.190 nan 0.000 0.441 264 G N -0.049 108.639 108.800 -0.185 0.000 2.270 264 G HA2 0.119 4.099 3.960 0.032 0.000 0.268 264 G HA3 0.119 4.099 3.960 0.032 0.000 0.268 264 G C -1.216 173.416 174.900 -0.447 0.000 1.312 264 G CA -0.600 44.320 45.100 -0.299 0.000 1.050 264 G HN 0.172 nan 8.290 nan 0.000 0.474 265 F N 2.227 122.081 119.950 -0.160 0.000 2.415 265 F HA 0.573 5.117 4.527 0.028 0.000 0.348 265 F C 0.862 176.546 175.800 -0.194 0.000 1.119 265 F CA -0.394 57.545 58.000 -0.100 0.000 1.069 265 F CB 1.429 40.404 39.000 -0.042 0.000 1.124 265 F HN 0.289 nan 8.300 nan 0.000 0.472 266 H N 4.493 123.727 119.070 0.272 0.000 2.463 266 H HA 0.611 5.189 4.556 0.037 0.000 0.332 266 H C -0.513 174.850 175.328 0.059 0.000 1.127 266 H CA -0.532 55.613 56.048 0.163 0.000 1.238 266 H CB 2.267 32.260 29.762 0.385 0.000 1.478 266 H HN 0.460 nan 8.280 nan 0.000 0.499 267 I N 3.486 124.082 120.570 0.044 0.000 2.533 267 I HA 0.255 4.445 4.170 0.032 0.000 0.290 267 I C -0.685 175.473 176.117 0.068 0.000 1.056 267 I CA -0.474 60.868 61.300 0.071 0.000 1.057 267 I CB 2.243 40.316 38.000 0.122 0.000 1.240 267 I HN 0.184 nan 8.210 nan 0.000 0.423 268 L N 5.344 126.545 121.223 -0.036 0.000 2.354 268 L HA 0.599 4.958 4.340 0.032 0.000 0.269 268 L C -0.542 176.104 176.870 -0.374 0.000 1.005 268 L CA -0.743 53.995 54.840 -0.171 0.000 0.819 268 L CB 2.266 44.165 42.059 -0.267 0.000 1.311 268 L HN 0.497 nan 8.230 nan 0.000 0.423 269 K N 1.393 121.379 120.400 -0.691 0.000 2.270 269 K HA 0.560 4.899 4.320 0.032 0.000 0.255 269 K C -1.313 175.021 176.600 -0.443 0.000 0.936 269 K CA -0.624 55.203 56.287 -0.766 0.000 0.809 269 K CB 2.045 33.715 32.500 -1.384 0.000 1.131 269 K HN 0.349 nan 8.250 nan 0.000 0.427 270 V N 5.355 125.087 119.914 -0.303 0.000 2.356 270 V HA 0.057 4.196 4.120 0.032 0.000 0.258 270 V C 0.589 176.552 176.094 -0.219 0.000 1.065 270 V CA -0.236 61.932 62.300 -0.220 0.000 0.935 270 V CB 0.319 32.057 31.823 -0.140 0.000 1.061 270 V HN 0.885 nan 8.190 nan 0.000 0.484 271 N N 2.812 121.359 118.700 -0.256 0.000 2.216 271 N HA -0.021 4.738 4.740 0.032 0.000 0.183 271 N C 0.294 175.694 175.510 -0.183 0.000 1.017 271 N CA 0.756 53.670 53.050 -0.226 0.000 0.861 271 N CB 0.225 38.551 38.487 -0.267 0.000 0.986 271 N HN 0.682 nan 8.380 nan 0.000 0.428 272 D N -1.462 118.804 120.400 -0.223 0.000 2.710 272 D HA 0.381 5.041 4.640 0.032 0.000 0.276 272 D C -1.837 174.458 176.300 -0.007 0.000 1.267 272 D CA -0.486 53.458 54.000 -0.093 0.000 0.772 272 D CB 1.129 41.885 40.800 -0.073 0.000 1.299 272 D HN -0.218 nan 8.370 nan 0.000 0.421 273 L N 0.977 122.329 121.223 0.215 0.000 2.434 273 L HA 0.695 5.054 4.340 0.032 0.000 0.260 273 L C -0.027 177.041 176.870 0.330 0.000 0.983 273 L CA -0.874 54.148 54.840 0.303 0.000 0.820 273 L CB 2.619 44.760 42.059 0.137 0.000 1.361 273 L HN 0.566 nan 8.230 nan 0.000 0.410 274 R N 0.000 120.647 120.500 0.245 0.000 2.786 274 R HA 0.000 4.359 4.340 0.032 0.000 0.208 274 R CA 0.000 56.112 56.100 0.019 0.000 0.921 274 R CB 0.000 30.140 30.300 -0.266 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535