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 1svy_1_A DATA FIRST_RESID 158 DATA SEQUENCE EYKPRLLHIS GDKNAKVAEV PLATSSLNSG DCFLLDAGLT IYQFNGSKSS DATA SEQUENCE PQEKNKAAEV ARAIDAERKG LPKVEVFXET DSDIPAEFWK LLGGKGAIAA DATA SEQUENCE KH 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 158 E HA 0.000 nan 4.350 nan 0.000 0.291 158 E C 0.000 176.270 176.600 -0.550 0.000 1.382 158 E CA 0.000 56.108 56.400 -0.486 0.000 0.976 158 E CB 0.000 29.584 29.700 -0.192 0.000 0.812 159 Y N 2.209 122.519 120.300 0.018 0.000 2.583 159 Y HA 0.325 4.875 4.550 0.001 0.000 0.294 159 Y C 0.786 176.703 175.900 0.027 0.000 1.170 159 Y CA -0.311 57.803 58.100 0.023 0.000 1.265 159 Y CB 0.417 38.890 38.460 0.022 0.000 1.119 159 Y HN 0.092 nan 8.280 nan 0.000 0.522 160 K N 4.018 124.462 120.400 0.075 0.000 2.285 160 K HA 0.181 4.502 4.320 0.002 0.000 0.286 160 K C -2.605 174.027 176.600 0.053 0.000 1.072 160 K CA -1.946 54.379 56.287 0.063 0.000 0.913 160 K CB 0.632 33.151 32.500 0.032 0.000 1.067 160 K HN 0.025 nan 8.250 nan 0.000 0.479 161 P HA -0.037 nan 4.420 nan 0.000 0.266 161 P C -1.034 176.289 177.300 0.038 0.000 1.195 161 P CA 0.333 63.469 63.100 0.061 0.000 0.768 161 P CB 0.483 32.216 31.700 0.055 0.000 0.838 162 R N 1.505 122.033 120.500 0.045 0.000 2.774 162 R HA 0.744 5.085 4.340 0.002 0.000 0.272 162 R C -1.725 174.608 176.300 0.056 0.000 1.000 162 R CA -1.296 54.827 56.100 0.038 0.000 0.906 162 R CB 0.994 31.312 30.300 0.031 0.000 1.227 162 R HN 0.269 nan 8.270 nan 0.000 0.468 163 L N 2.449 123.708 121.223 0.060 0.000 2.333 163 L HA 0.510 4.851 4.340 0.002 0.000 0.280 163 L C -1.408 175.541 176.870 0.132 0.000 1.004 163 L CA -0.747 54.152 54.840 0.098 0.000 0.820 163 L CB 1.710 43.809 42.059 0.066 0.000 1.247 163 L HN 0.640 nan 8.230 nan 0.000 0.416 164 L N 4.723 126.039 121.223 0.155 0.000 2.325 164 L HA 0.492 4.833 4.340 0.002 0.000 0.278 164 L C -0.586 176.367 176.870 0.139 0.000 1.023 164 L CA -0.701 54.210 54.840 0.119 0.000 0.811 164 L CB 1.572 43.670 42.059 0.064 0.000 1.249 164 L HN 0.650 nan 8.230 nan 0.000 0.431 165 H N 3.047 122.063 119.070 -0.091 0.000 2.511 165 H HA 0.497 5.054 4.556 0.002 0.000 0.328 165 H C -1.172 173.936 175.328 -0.366 0.000 1.044 165 H CA -0.926 54.895 56.048 -0.379 0.000 1.212 165 H CB 1.452 31.056 29.762 -0.264 0.000 1.428 165 H HN 0.430 nan 8.280 nan 0.000 0.483 166 I N 5.233 125.684 120.570 -0.198 0.000 2.328 166 I HA 0.144 4.315 4.170 0.002 0.000 0.287 166 I C -0.121 175.866 176.117 -0.217 0.000 1.012 166 I CA 0.124 61.307 61.300 -0.195 0.000 1.195 166 I CB 1.255 39.176 38.000 -0.132 0.000 1.350 166 I HN 0.551 nan 8.210 nan 0.000 0.464 167 S N 3.038 118.559 115.700 -0.298 0.000 2.732 167 S HA 0.942 5.413 4.470 0.002 0.000 0.293 167 S C 0.420 174.929 174.600 -0.151 0.000 1.159 167 S CA -0.104 57.950 58.200 -0.243 0.000 0.847 167 S CB 1.948 64.885 63.200 -0.439 0.000 1.169 167 S HN 1.117 nan 8.310 nan 0.000 0.501 168 G N -0.064 108.680 108.800 -0.093 0.000 2.229 168 G HA2 -0.050 3.912 3.960 0.002 0.000 0.189 168 G HA3 -0.050 3.912 3.960 0.002 0.000 0.189 168 G C 0.230 175.111 174.900 -0.032 0.000 1.000 168 G CA 0.919 45.983 45.100 -0.060 0.000 0.663 168 G HN 1.215 nan 8.290 nan 0.000 0.493 169 D N -0.040 120.347 120.400 -0.023 0.000 4.259 169 D HA -0.239 4.403 4.640 0.002 0.000 0.150 169 D C 1.688 177.979 176.300 -0.015 0.000 0.731 169 D CA 2.390 56.385 54.000 -0.008 0.000 1.138 169 D CB -1.091 39.711 40.800 0.002 0.000 0.540 169 D HN 0.451 nan 8.370 nan 0.000 0.507 170 K N 0.116 120.509 120.400 -0.012 0.000 2.418 170 K HA 0.080 4.401 4.320 0.002 0.000 0.195 170 K C 0.161 176.750 176.600 -0.019 0.000 1.035 170 K CA 0.466 56.745 56.287 -0.014 0.000 1.003 170 K CB -0.059 32.436 32.500 -0.009 0.000 0.793 170 K HN 0.292 nan 8.250 nan 0.000 0.494 171 N N 1.574 120.260 118.700 -0.024 0.000 3.012 171 N HA 0.159 4.900 4.740 0.002 0.000 0.270 171 N C -1.013 174.472 175.510 -0.042 0.000 1.469 171 N CA -0.074 52.958 53.050 -0.029 0.000 0.928 171 N CB 1.401 39.873 38.487 -0.025 0.000 1.219 171 N HN 0.043 nan 8.380 nan 0.000 0.492 172 A N 1.750 124.543 122.820 -0.045 0.000 2.520 172 A HA 0.199 4.520 4.320 0.002 0.000 0.245 172 A C 0.423 177.965 177.584 -0.069 0.000 1.072 172 A CA 0.457 52.457 52.037 -0.061 0.000 0.761 172 A CB 0.536 19.503 19.000 -0.055 0.000 1.004 172 A HN 0.221 nan 8.150 nan 0.000 0.499 173 K N 1.121 121.463 120.400 -0.096 0.000 2.435 173 K HA 0.623 4.944 4.320 0.002 0.000 0.251 173 K C -1.423 175.102 176.600 -0.126 0.000 0.954 173 K CA -0.630 55.599 56.287 -0.098 0.000 0.820 173 K CB 2.175 34.615 32.500 -0.100 0.000 1.292 173 K HN 0.540 nan 8.250 nan 0.000 0.436 174 V N 0.469 120.324 119.914 -0.099 0.000 2.680 174 V HA 0.891 5.012 4.120 0.002 0.000 0.309 174 V C -1.486 174.562 176.094 -0.076 0.000 1.052 174 V CA -0.416 61.827 62.300 -0.095 0.000 0.908 174 V CB 1.645 33.432 31.823 -0.060 0.000 1.001 174 V HN 0.908 nan 8.190 nan 0.000 0.431 175 A N 4.280 127.061 122.820 -0.066 0.000 2.589 175 A HA 0.654 4.975 4.320 0.002 0.000 0.296 175 A C -0.789 176.806 177.584 0.019 0.000 1.062 175 A CA -0.595 51.423 52.037 -0.031 0.000 0.686 175 A CB 1.490 20.458 19.000 -0.053 0.000 1.282 175 A HN 0.966 nan 8.150 nan 0.000 0.404 176 E N 0.460 120.678 120.200 0.030 0.000 2.392 176 E HA 0.449 4.800 4.350 0.002 0.000 0.264 176 E C -0.108 176.540 176.600 0.080 0.000 1.024 176 E CA -0.099 56.334 56.400 0.055 0.000 0.903 176 E CB 0.718 30.441 29.700 0.038 0.000 0.963 176 E HN 1.041 nan 8.360 nan 0.000 0.432 177 V N 0.711 120.690 119.914 0.109 0.000 3.160 177 V HA 0.622 4.744 4.120 0.002 0.000 0.310 177 V C -2.642 173.504 176.094 0.088 0.000 1.181 177 V CA -2.542 59.834 62.300 0.127 0.000 1.047 177 V CB 1.156 33.103 31.823 0.206 0.000 1.068 177 V HN 0.631 nan 8.190 nan 0.000 0.441 178 P HA 0.227 nan 4.420 nan 0.000 0.264 178 P C -0.509 176.797 177.300 0.011 0.000 1.193 178 P CA -0.002 63.121 63.100 0.038 0.000 0.763 178 P CB 0.245 31.965 31.700 0.034 0.000 0.810 179 L N 3.362 124.582 121.223 -0.005 0.000 2.536 179 L HA 0.465 4.807 4.340 0.002 0.000 0.282 179 L C -0.259 176.569 176.870 -0.071 0.000 1.174 179 L CA 0.449 55.265 54.840 -0.040 0.000 0.989 179 L CB -1.439 40.601 42.059 -0.030 0.000 1.311 179 L HN 0.490 nan 8.230 nan 0.000 0.455 180 A N 2.759 125.515 122.820 -0.106 0.000 2.605 180 A HA 0.459 4.780 4.320 0.002 0.000 0.294 180 A C 0.716 178.198 177.584 -0.171 0.000 1.062 180 A CA -0.051 51.916 52.037 -0.115 0.000 0.682 180 A CB 0.788 19.747 19.000 -0.068 0.000 1.278 180 A HN 0.457 nan 8.150 nan 0.000 0.410 181 T N 1.107 115.571 114.554 -0.150 0.000 2.833 181 T HA -0.131 4.220 4.350 0.002 0.000 0.269 181 T C 1.966 176.584 174.700 -0.137 0.000 1.054 181 T CA 2.346 64.363 62.100 -0.139 0.000 1.135 181 T CB -0.328 68.528 68.868 -0.020 0.000 0.869 181 T HN 1.171 nan 8.240 nan 0.000 0.466 182 S N 0.935 116.578 115.700 -0.094 0.000 2.595 182 S HA 0.040 4.511 4.470 0.002 0.000 0.235 182 S C 1.958 176.521 174.600 -0.061 0.000 0.974 182 S CA 0.389 58.550 58.200 -0.064 0.000 0.942 182 S CB -0.285 62.893 63.200 -0.036 0.000 0.766 182 S HN 0.283 nan 8.310 nan 0.000 0.536 183 S N 0.938 116.570 115.700 -0.112 0.000 2.501 183 S HA 0.345 4.816 4.470 0.002 0.000 0.220 183 S C 0.641 175.110 174.600 -0.219 0.000 0.997 183 S CA -0.149 58.008 58.200 -0.073 0.000 0.919 183 S CB -0.262 62.907 63.200 -0.051 0.000 0.778 183 S HN 0.463 nan 8.310 nan 0.000 0.523 184 L N 2.553 123.496 121.223 -0.466 0.000 2.466 184 L HA 0.401 4.742 4.340 0.002 0.000 0.257 184 L C 0.076 176.807 176.870 -0.231 0.000 1.189 184 L CA -0.574 53.756 54.840 -0.849 0.000 0.813 184 L CB 0.291 41.812 42.059 -0.897 0.000 1.118 184 L HN 0.290 nan 8.230 nan 0.000 0.471 185 N N -2.232 116.467 118.700 -0.001 0.000 2.598 185 N HA 0.172 4.913 4.740 0.002 0.000 0.263 185 N C -0.491 175.246 175.510 0.379 0.000 1.254 185 N CA -0.727 52.462 53.050 0.232 0.000 0.863 185 N CB 1.450 40.115 38.487 0.297 0.000 1.586 185 N HN 0.321 nan 8.380 nan 0.000 0.491 186 S N -0.101 115.779 115.700 0.301 0.000 2.507 186 S HA 0.060 4.531 4.470 0.002 0.000 0.235 186 S C 1.466 176.211 174.600 0.241 0.000 0.988 186 S CA 0.888 59.262 58.200 0.290 0.000 0.944 186 S CB -0.404 62.915 63.200 0.200 0.000 0.762 186 S HN 0.788 nan 8.310 nan 0.000 0.526 187 G N 0.653 109.599 108.800 0.244 0.000 2.939 187 G HA2 0.120 4.081 3.960 0.002 0.000 0.210 187 G HA3 0.120 4.081 3.960 0.002 0.000 0.210 187 G C 0.040 175.049 174.900 0.182 0.000 1.160 187 G CA -0.088 45.122 45.100 0.184 0.000 0.770 187 G HN 0.325 nan 8.290 nan 0.000 0.543 188 D N -1.063 119.496 120.400 0.264 0.000 2.666 188 D HA 0.551 5.192 4.640 0.002 0.000 0.252 188 D C -0.518 175.877 176.300 0.157 0.000 1.143 188 D CA -0.399 53.695 54.000 0.158 0.000 1.096 188 D CB 1.300 42.184 40.800 0.141 0.000 1.260 188 D HN -0.066 nan 8.370 nan 0.000 0.633 189 C N -0.002 119.256 119.300 -0.069 0.000 2.614 189 C HA 0.730 5.191 4.460 0.002 0.000 0.320 189 C C -0.929 173.893 174.990 -0.279 0.000 1.200 189 C CA -0.552 58.481 59.018 0.024 0.000 1.700 189 C CB 0.310 28.040 27.740 -0.016 0.000 2.275 189 C HN 0.382 nan 8.230 nan 0.000 0.492 190 F N 1.175 121.238 119.950 0.188 0.000 2.599 190 F HA 0.700 5.228 4.527 0.002 0.000 0.311 190 F C -0.383 175.480 175.800 0.104 0.000 1.076 190 F CA -0.841 57.237 58.000 0.130 0.000 0.937 190 F CB 1.068 40.121 39.000 0.088 0.000 1.282 190 F HN 0.147 nan 8.300 nan 0.000 0.460 191 L N 3.396 124.770 121.223 0.253 0.000 2.342 191 L HA 0.461 4.802 4.340 0.002 0.000 0.276 191 L C -1.017 175.984 176.870 0.219 0.000 0.997 191 L CA -0.509 54.438 54.840 0.178 0.000 0.838 191 L CB 1.908 44.021 42.059 0.089 0.000 1.224 191 L HN 0.503 nan 8.230 nan 0.000 0.416 192 L N 3.963 125.362 121.223 0.294 0.000 2.282 192 L HA 0.292 4.633 4.340 0.002 0.000 0.287 192 L C -0.374 176.658 176.870 0.269 0.000 1.075 192 L CA -0.338 54.663 54.840 0.270 0.000 0.839 192 L CB 0.724 42.975 42.059 0.320 0.000 1.219 192 L HN 0.535 nan 8.230 nan 0.000 0.434 193 D N 4.299 124.797 120.400 0.163 0.000 2.393 193 D HA 0.228 4.869 4.640 0.002 0.000 0.232 193 D C 0.523 176.902 176.300 0.131 0.000 1.192 193 D CA -0.085 53.987 54.000 0.121 0.000 0.882 193 D CB 1.788 42.628 40.800 0.066 0.000 1.038 193 D HN 0.567 nan 8.370 nan 0.000 0.499 194 A N 2.732 125.656 122.820 0.174 0.000 2.423 194 A HA 0.579 4.900 4.320 0.002 0.000 0.246 194 A C 1.479 179.173 177.584 0.183 0.000 1.278 194 A CA 0.587 52.736 52.037 0.186 0.000 0.903 194 A CB -0.124 19.046 19.000 0.283 0.000 0.997 194 A HN 0.827 nan 8.150 nan 0.000 0.510 195 G N -0.078 108.818 108.800 0.160 0.000 5.064 195 G HA2 -0.294 3.667 3.960 0.002 0.000 0.277 195 G HA3 -0.294 3.667 3.960 0.002 0.000 0.277 195 G C 0.890 175.961 174.900 0.285 0.000 1.580 195 G CA 0.233 45.499 45.100 0.276 0.000 1.109 195 G HN 0.482 nan 8.290 nan 0.000 0.695 196 L N 1.761 123.125 121.223 0.235 0.000 2.492 196 L HA 0.315 4.656 4.340 0.002 0.000 0.223 196 L C 0.684 177.570 176.870 0.027 0.000 1.132 196 L CA 1.306 56.212 54.840 0.109 0.000 0.850 196 L CB 0.137 42.208 42.059 0.021 0.000 0.966 196 L HN 0.388 nan 8.230 nan 0.000 0.454 197 T N 0.277 114.832 114.554 0.002 0.000 2.916 197 T HA 0.557 4.909 4.350 0.002 0.000 0.298 197 T C -0.484 174.099 174.700 -0.195 0.000 1.031 197 T CA -0.283 61.720 62.100 -0.162 0.000 0.993 197 T CB 2.484 71.178 68.868 -0.291 0.000 1.045 197 T HN -0.151 nan 8.240 nan 0.000 0.454 198 I N 3.080 123.499 120.570 -0.252 0.000 2.389 198 I HA 0.395 4.566 4.170 0.002 0.000 0.288 198 I C -1.142 174.840 176.117 -0.225 0.000 0.999 198 I CA -0.914 60.308 61.300 -0.131 0.000 1.129 198 I CB 1.212 39.179 38.000 -0.055 0.000 1.288 198 I HN 0.601 nan 8.210 nan 0.000 0.444 199 Y N 4.839 125.187 120.300 0.081 0.000 2.335 199 Y HA 0.375 4.926 4.550 0.002 0.000 0.339 199 Y C 0.258 176.068 175.900 -0.150 0.000 0.987 199 Y CA -0.486 57.632 58.100 0.031 0.000 1.140 199 Y CB 1.138 39.780 38.460 0.303 0.000 1.173 199 Y HN 0.479 nan 8.280 nan 0.000 0.486 200 Q N 4.709 124.328 119.800 -0.301 0.000 2.340 200 Q HA 0.332 4.673 4.340 0.002 0.000 0.259 200 Q C -1.762 173.806 176.000 -0.719 0.000 0.964 200 Q CA -0.745 54.866 55.803 -0.320 0.000 0.900 200 Q CB 0.755 29.356 28.738 -0.229 0.000 1.228 200 Q HN 0.704 nan 8.270 nan 0.000 0.449 201 F N 4.589 124.220 119.950 -0.532 0.000 2.385 201 F HA 0.418 4.946 4.527 0.002 0.000 0.360 201 F C -1.021 174.726 175.800 -0.089 0.000 1.122 201 F CA -0.582 57.150 58.000 -0.447 0.000 1.090 201 F CB 0.901 39.814 39.000 -0.144 0.000 1.150 201 F HN 0.522 nan 8.300 nan 0.000 0.472 202 N N 4.338 122.758 118.700 -0.467 0.000 2.439 202 N HA 0.375 5.116 4.740 0.002 0.000 0.249 202 N C 0.148 175.379 175.510 -0.465 0.000 1.003 202 N CA -0.652 52.221 53.050 -0.294 0.000 0.942 202 N CB 1.280 39.642 38.487 -0.209 0.000 1.115 202 N HN 0.839 nan 8.380 nan 0.000 0.505 203 G N 0.252 108.961 108.800 -0.151 0.000 2.484 203 G HA2 -0.055 3.906 3.960 0.002 0.000 0.235 203 G HA3 -0.055 3.906 3.960 0.002 0.000 0.235 203 G C 1.144 176.008 174.900 -0.060 0.000 1.282 203 G CA -0.460 44.623 45.100 -0.028 0.000 0.857 203 G HN 0.605 nan 8.290 nan 0.000 0.571 204 S N 0.793 116.478 115.700 -0.024 0.000 2.419 204 S HA -0.061 4.410 4.470 0.002 0.000 0.233 204 S C 1.587 176.198 174.600 0.017 0.000 1.016 204 S CA 1.010 59.203 58.200 -0.010 0.000 0.974 204 S CB 0.036 63.247 63.200 0.019 0.000 0.786 204 S HN 0.422 nan 8.310 nan 0.000 0.492 205 K N 2.369 122.799 120.400 0.049 0.000 2.397 205 K HA 0.275 4.596 4.320 0.002 0.000 0.202 205 K C 0.624 177.254 176.600 0.049 0.000 1.022 205 K CA 0.181 56.498 56.287 0.051 0.000 1.141 205 K CB 0.341 32.883 32.500 0.069 0.000 0.857 205 K HN 0.650 nan 8.250 nan 0.000 0.514 206 S N 0.645 116.371 115.700 0.043 0.000 2.584 206 S HA 0.175 4.646 4.470 0.002 0.000 0.270 206 S C 0.594 175.201 174.600 0.012 0.000 1.346 206 S CA -0.633 57.589 58.200 0.035 0.000 1.018 206 S CB 1.068 64.284 63.200 0.027 0.000 0.899 206 S HN 0.237 nan 8.310 nan 0.000 0.542 207 S N 0.951 116.655 115.700 0.006 0.000 2.672 207 S HA 0.491 4.962 4.470 0.002 0.000 0.276 207 S C -2.165 172.427 174.600 -0.013 0.000 1.207 207 S CA -1.430 56.769 58.200 -0.003 0.000 1.002 207 S CB 0.700 63.898 63.200 -0.003 0.000 0.998 207 S HN 0.499 nan 8.310 nan 0.000 0.542 208 P HA -0.063 nan 4.420 nan 0.000 0.217 208 P C 1.257 178.544 177.300 -0.022 0.000 1.150 208 P CA 1.160 64.249 63.100 -0.018 0.000 0.832 208 P CB -0.006 31.685 31.700 -0.015 0.000 0.787 209 Q N -0.240 119.547 119.800 -0.021 0.000 2.124 209 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 209 Q C 2.109 178.090 176.000 -0.032 0.000 0.977 209 Q CA 1.528 57.316 55.803 -0.025 0.000 0.850 209 Q CB -0.696 28.028 28.738 -0.023 0.000 0.901 209 Q HN 0.386 nan 8.270 nan 0.000 0.429 210 E N 0.164 120.345 120.200 -0.032 0.000 2.072 210 E HA -0.147 4.204 4.350 0.002 0.000 0.191 210 E C 1.783 178.358 176.600 -0.042 0.000 0.985 210 E CA 0.910 57.285 56.400 -0.042 0.000 0.801 210 E CB 0.066 29.744 29.700 -0.036 0.000 0.750 210 E HN 0.223 nan 8.360 nan 0.000 0.452 211 K N 0.521 120.898 120.400 -0.038 0.000 2.057 211 K HA -0.114 4.207 4.320 0.002 0.000 0.207 211 K C 1.911 178.485 176.600 -0.043 0.000 1.049 211 K CA 1.205 57.466 56.287 -0.044 0.000 0.931 211 K CB -0.052 32.422 32.500 -0.044 0.000 0.714 211 K HN 0.016 nan 8.250 nan 0.000 0.440 212 N N 1.119 119.797 118.700 -0.037 0.000 2.120 212 N HA -0.162 4.579 4.740 0.002 0.000 0.188 212 N C 1.626 177.115 175.510 -0.036 0.000 1.024 212 N CA 1.154 54.183 53.050 -0.034 0.000 0.852 212 N CB -0.154 38.316 38.487 -0.029 0.000 1.003 212 N HN 0.019 nan 8.380 nan 0.000 0.424 213 K N 1.374 121.751 120.400 -0.039 0.000 2.026 213 K HA 0.086 4.407 4.320 0.002 0.000 0.208 213 K C 1.776 178.351 176.600 -0.041 0.000 1.048 213 K CA 1.369 57.631 56.287 -0.041 0.000 0.929 213 K CB -0.785 31.685 32.500 -0.049 0.000 0.713 213 K HN 0.095 nan 8.250 nan 0.000 0.439 214 A N 0.577 123.370 122.820 -0.045 0.000 1.883 214 A HA -0.107 4.214 4.320 0.002 0.000 0.217 214 A C 2.393 179.954 177.584 -0.039 0.000 1.186 214 A CA 2.369 54.382 52.037 -0.041 0.000 0.624 214 A CB -1.163 17.812 19.000 -0.042 0.000 0.822 214 A HN 0.429 nan 8.150 nan 0.000 0.444 215 A N -0.391 122.402 122.820 -0.044 0.000 1.933 215 A HA -0.187 4.134 4.320 0.002 0.000 0.218 215 A C 2.066 179.629 177.584 -0.034 0.000 1.175 215 A CA 1.824 53.835 52.037 -0.043 0.000 0.628 215 A CB -0.537 18.438 19.000 -0.043 0.000 0.814 215 A HN 0.721 nan 8.150 nan 0.000 0.444 216 E N -0.025 120.156 120.200 -0.032 0.000 2.077 216 E HA -0.133 4.218 4.350 0.002 0.000 0.193 216 E C 1.814 178.399 176.600 -0.025 0.000 0.989 216 E CA 1.557 57.940 56.400 -0.027 0.000 0.800 216 E CB -0.141 29.543 29.700 -0.027 0.000 0.746 216 E HN 0.320 nan 8.360 nan 0.000 0.452 217 V N 1.426 121.324 119.914 -0.026 0.000 2.358 217 V HA -0.228 3.893 4.120 0.002 0.000 0.246 217 V C 2.556 178.639 176.094 -0.019 0.000 1.047 217 V CA 1.712 63.998 62.300 -0.022 0.000 1.035 217 V CB -0.778 31.033 31.823 -0.021 0.000 0.658 217 V HN 0.447 nan 8.190 nan 0.000 0.452 218 A N -0.035 122.772 122.820 -0.022 0.000 1.902 218 A HA -0.242 4.079 4.320 0.002 0.000 0.217 218 A C 2.387 179.957 177.584 -0.024 0.000 1.181 218 A CA 1.938 53.960 52.037 -0.024 0.000 0.623 218 A CB -0.504 18.475 19.000 -0.035 0.000 0.818 218 A HN 0.492 nan 8.150 nan 0.000 0.443 219 R N -0.734 119.751 120.500 -0.025 0.000 2.092 219 R HA -0.043 4.298 4.340 0.002 0.000 0.231 219 R C 2.462 178.751 176.300 -0.018 0.000 1.119 219 R CA 1.112 57.199 56.100 -0.021 0.000 0.970 219 R CB -0.393 29.894 30.300 -0.021 0.000 0.864 219 R HN 0.526 nan 8.270 nan 0.000 0.440 220 A N 0.993 123.802 122.820 -0.018 0.000 1.898 220 A HA -0.129 4.192 4.320 0.002 0.000 0.216 220 A C 2.096 179.671 177.584 -0.016 0.000 1.181 220 A CA 1.144 53.171 52.037 -0.017 0.000 0.620 220 A CB -0.396 18.594 19.000 -0.017 0.000 0.819 220 A HN 0.176 nan 8.150 nan 0.000 0.442 221 I N -0.370 120.190 120.570 -0.016 0.000 2.179 221 I HA -0.244 3.927 4.170 0.002 0.000 0.242 221 I C 2.298 178.407 176.117 -0.014 0.000 1.088 221 I CA 1.877 63.167 61.300 -0.017 0.000 1.357 221 I CB -0.374 37.618 38.000 -0.014 0.000 1.051 221 I HN 0.405 nan 8.210 nan 0.000 0.409 222 D N 0.885 121.277 120.400 -0.013 0.000 2.123 222 D HA -0.205 4.436 4.640 0.002 0.000 0.196 222 D C 2.158 178.455 176.300 -0.006 0.000 0.992 222 D CA 1.616 55.611 54.000 -0.009 0.000 0.833 222 D CB 0.068 40.860 40.800 -0.014 0.000 0.954 222 D HN 0.314 nan 8.370 nan 0.000 0.455 223 A N 0.455 123.270 122.820 -0.009 0.000 1.877 223 A HA -0.201 4.120 4.320 0.002 0.000 0.216 223 A C 2.151 179.732 177.584 -0.006 0.000 1.186 223 A CA 1.637 53.669 52.037 -0.007 0.000 0.620 223 A CB -0.734 18.260 19.000 -0.010 0.000 0.822 223 A HN 0.317 nan 8.150 nan 0.000 0.443 224 E N -0.542 119.652 120.200 -0.010 0.000 2.160 224 E HA -0.163 4.188 4.350 0.002 0.000 0.195 224 E C 1.423 178.018 176.600 -0.008 0.000 0.991 224 E CA 0.859 57.252 56.400 -0.012 0.000 0.810 224 E CB -0.123 29.565 29.700 -0.020 0.000 0.742 224 E HN 0.475 nan 8.360 nan 0.000 0.466 225 R N 0.778 121.276 120.500 -0.003 0.000 2.555 225 R HA 0.061 4.402 4.340 0.002 0.000 0.272 225 R C -0.198 176.115 176.300 0.021 0.000 1.089 225 R CA -0.064 56.043 56.100 0.012 0.000 1.126 225 R CB 0.252 30.564 30.300 0.021 0.000 1.250 225 R HN -0.048 nan 8.270 nan 0.000 0.551 226 K N -0.230 120.176 120.400 0.011 0.000 3.012 226 K HA -0.233 4.088 4.320 0.002 0.000 0.259 226 K C 0.732 177.339 176.600 0.011 0.000 0.989 226 K CA 0.985 57.279 56.287 0.011 0.000 0.728 226 K CB -1.952 30.557 32.500 0.015 0.000 1.260 226 K HN 0.744 nan 8.250 nan 0.000 0.480 227 G N -0.328 108.477 108.800 0.008 0.000 2.184 227 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 227 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 227 G C 0.735 175.641 174.900 0.009 0.000 0.975 227 G CA 0.479 45.582 45.100 0.005 0.000 0.642 227 G HN 0.316 nan 8.290 nan 0.000 0.536 228 L N 1.762 122.998 121.223 0.022 0.000 2.046 228 L HA 0.222 4.563 4.340 0.002 0.000 0.208 228 L C -0.771 176.113 176.870 0.023 0.000 1.077 228 L CA 2.064 56.921 54.840 0.028 0.000 0.747 228 L CB -1.098 40.993 42.059 0.053 0.000 0.896 228 L HN 0.261 nan 8.230 nan 0.000 0.432 229 P HA 0.076 nan 4.420 nan 0.000 0.269 229 P C -1.039 176.248 177.300 -0.021 0.000 1.215 229 P CA 0.168 63.274 63.100 0.010 0.000 0.780 229 P CB 0.242 31.950 31.700 0.012 0.000 0.898 230 K N 0.971 121.343 120.400 -0.047 0.000 2.159 230 K HA 0.487 4.808 4.320 0.002 0.000 0.266 230 K C -0.801 175.731 176.600 -0.112 0.000 0.975 230 K CA -0.874 55.373 56.287 -0.066 0.000 0.865 230 K CB 1.479 33.939 32.500 -0.066 0.000 1.087 230 K HN 0.157 nan 8.250 nan 0.000 0.446 231 V N 2.988 122.845 119.914 -0.094 0.000 2.417 231 V HA 0.223 4.344 4.120 0.002 0.000 0.291 231 V C -0.203 175.832 176.094 -0.099 0.000 1.024 231 V CA -0.768 61.464 62.300 -0.113 0.000 0.861 231 V CB 1.601 33.379 31.823 -0.076 0.000 0.985 231 V HN 0.678 nan 8.190 nan 0.000 0.436 232 E N 3.458 123.583 120.200 -0.125 0.000 2.187 232 E HA 0.645 4.996 4.350 0.002 0.000 0.268 232 E C -1.430 175.121 176.600 -0.082 0.000 0.896 232 E CA -0.556 55.839 56.400 -0.008 0.000 0.766 232 E CB 2.863 32.644 29.700 0.136 0.000 1.142 232 E HN 0.407 nan 8.360 nan 0.000 0.408 233 V N 3.973 123.850 119.914 -0.060 0.000 2.656 233 V HA 0.603 4.724 4.120 0.002 0.000 0.307 233 V C -0.628 175.403 176.094 -0.105 0.000 1.051 233 V CA -0.765 61.389 62.300 -0.243 0.000 0.893 233 V CB 0.708 32.445 31.823 -0.143 0.000 0.999 233 V HN 0.627 nan 8.190 nan 0.000 0.426 237 T N -0.424 114.138 114.554 0.014 0.000 3.129 237 T HA 0.160 4.511 4.350 0.002 0.000 0.251 237 T C 0.306 175.036 174.700 0.049 0.000 1.117 237 T CA -0.013 62.117 62.100 0.050 0.000 1.034 237 T CB -0.217 68.670 68.868 0.031 0.000 0.968 237 T HN -0.031 nan 8.240 nan 0.000 0.526 238 D N 2.620 123.048 120.400 0.046 0.000 2.449 238 D HA 0.116 4.757 4.640 0.002 0.000 0.236 238 D C 1.312 177.635 176.300 0.038 0.000 1.149 238 D CA 0.265 54.288 54.000 0.038 0.000 0.878 238 D CB 1.356 42.182 40.800 0.045 0.000 1.198 238 D HN 0.419 nan 8.370 nan 0.000 0.446 239 S N 0.404 116.119 115.700 0.026 0.000 2.558 239 S HA -0.073 4.398 4.470 0.002 0.000 0.217 239 S C 0.514 175.122 174.600 0.014 0.000 0.975 239 S CA -0.076 58.138 58.200 0.024 0.000 0.912 239 S CB 0.126 63.337 63.200 0.019 0.000 0.776 239 S HN 0.481 nan 8.310 nan 0.000 0.526 240 D N 0.934 121.330 120.400 -0.006 0.000 2.788 240 D HA 0.262 4.903 4.640 0.002 0.000 0.289 240 D C -0.074 176.163 176.300 -0.105 0.000 1.340 240 D CA -0.648 53.337 54.000 -0.024 0.000 0.831 240 D CB -0.725 40.072 40.800 -0.006 0.000 1.103 240 D HN 0.393 nan 8.370 nan 0.000 0.476 241 I N 1.974 122.438 120.570 -0.177 0.000 2.618 241 I HA 0.069 4.240 4.170 0.002 0.000 0.284 241 I C -1.646 174.287 176.117 -0.306 0.000 1.146 241 I CA -1.373 59.603 61.300 -0.540 0.000 1.425 241 I CB 0.431 38.109 38.000 -0.536 0.000 1.383 241 I HN -0.132 nan 8.210 nan 0.000 0.562 242 P HA 0.015 nan 4.420 nan 0.000 0.268 242 P C 0.299 177.583 177.300 -0.026 0.000 1.204 242 P CA -0.144 62.903 63.100 -0.088 0.000 0.768 242 P CB 0.967 32.701 31.700 0.056 0.000 0.842 243 A N 3.187 126.054 122.820 0.077 0.000 1.978 243 A HA -0.234 4.087 4.320 0.002 0.000 0.220 243 A C 2.137 179.771 177.584 0.085 0.000 1.170 243 A CA 1.872 54.001 52.037 0.153 0.000 0.636 243 A CB -1.001 18.064 19.000 0.107 0.000 0.810 243 A HN 0.555 nan 8.150 nan 0.000 0.448 244 E N -0.811 119.398 120.200 0.016 0.000 2.204 244 E HA -0.171 4.180 4.350 0.002 0.000 0.195 244 E C 1.480 177.941 176.600 -0.232 0.000 0.990 244 E CA 1.221 57.597 56.400 -0.040 0.000 0.821 244 E CB -0.477 29.256 29.700 0.055 0.000 0.750 244 E HN 0.629 nan 8.360 nan 0.000 0.477 245 F N -0.868 118.716 119.950 -0.609 0.000 2.075 245 F HA -0.134 4.394 4.527 0.002 0.000 0.297 245 F C 1.581 177.062 175.800 -0.531 0.000 1.113 245 F CA 1.823 59.314 58.000 -0.848 0.000 1.218 245 F CB -0.628 37.816 39.000 -0.927 0.000 0.984 245 F HN 0.085 nan 8.300 nan 0.000 0.472 246 W N 0.987 122.150 121.300 -0.230 0.000 2.388 246 W HA -0.100 4.561 4.660 0.002 0.000 0.294 246 W C 2.656 179.022 176.519 -0.254 0.000 1.212 246 W CA 1.192 58.364 57.345 -0.289 0.000 1.271 246 W CB -0.497 28.902 29.460 -0.102 0.000 1.126 246 W HN -0.043 nan 8.180 nan 0.000 0.535 247 K N 0.967 121.386 120.400 0.030 0.000 2.032 247 K HA -0.199 4.122 4.320 0.002 0.000 0.209 247 K C 1.807 178.365 176.600 -0.071 0.000 1.048 247 K CA 1.534 57.816 56.287 -0.009 0.000 0.927 247 K CB -0.544 31.957 32.500 0.001 0.000 0.712 247 K HN 0.194 nan 8.250 nan 0.000 0.441 248 L N 0.889 122.028 121.223 -0.140 0.000 2.201 248 L HA -0.125 4.216 4.340 0.002 0.000 0.212 248 L C 2.001 178.763 176.870 -0.180 0.000 1.105 248 L CA 0.664 55.420 54.840 -0.140 0.000 0.775 248 L CB -0.127 41.844 42.059 -0.147 0.000 0.913 248 L HN 0.229 nan 8.230 nan 0.000 0.440 249 L N -0.603 120.457 121.223 -0.270 0.000 2.591 249 L HA 0.130 4.471 4.340 0.002 0.000 0.228 249 L C 1.428 178.220 176.870 -0.131 0.000 1.133 249 L CA 0.554 55.236 54.840 -0.263 0.000 0.880 249 L CB -0.221 41.578 42.059 -0.434 0.000 1.033 249 L HN 0.464 nan 8.230 nan 0.000 0.450 250 G N -0.386 108.362 108.800 -0.086 0.000 2.157 250 G HA2 -0.084 3.878 3.960 0.002 0.000 0.239 250 G HA3 -0.084 3.878 3.960 0.002 0.000 0.239 250 G C 0.491 175.371 174.900 -0.034 0.000 0.982 250 G CA -0.191 44.878 45.100 -0.052 0.000 0.650 250 G HN 0.825 nan 8.290 nan 0.000 0.527 251 G N -1.139 107.656 108.800 -0.009 0.000 2.627 251 G HA2 0.470 4.431 3.960 0.002 0.000 0.680 251 G HA3 0.470 4.431 3.960 0.002 0.000 0.680 251 G C -0.488 174.399 174.900 -0.020 0.000 1.341 251 G CA 0.248 45.343 45.100 -0.008 0.000 0.835 251 G HN 1.321 nan 8.290 nan 0.000 0.643 252 K N 0.582 120.895 120.400 -0.144 0.000 2.401 252 K HA 0.670 4.991 4.320 0.002 0.000 0.278 252 K C 0.875 177.218 176.600 -0.430 0.000 1.018 252 K CA 0.844 56.787 56.287 -0.573 0.000 0.981 252 K CB 0.769 32.645 32.500 -1.039 0.000 0.933 252 K HN 1.677 nan 8.250 nan 0.000 0.477 253 G N 1.272 109.798 108.800 -0.457 0.000 2.600 253 G HA2 0.549 4.510 3.960 0.002 0.000 0.293 253 G HA3 0.549 4.510 3.960 0.002 0.000 0.293 253 G C -1.534 173.245 174.900 -0.201 0.000 1.408 253 G CA -0.651 44.296 45.100 -0.255 0.000 0.782 253 G HN 0.773 nan 8.290 nan 0.000 0.482 254 A N -0.010 122.743 122.820 -0.113 0.000 2.488 254 A HA 0.533 4.854 4.320 0.002 0.000 0.249 254 A C 0.184 177.761 177.584 -0.012 0.000 1.083 254 A CA -0.005 52.001 52.037 -0.053 0.000 0.768 254 A CB -0.081 18.899 19.000 -0.034 0.000 1.017 254 A HN 0.496 nan 8.150 nan 0.000 0.496 255 I N 1.878 122.472 120.570 0.040 0.000 2.396 255 I HA 0.356 4.527 4.170 0.002 0.000 0.292 255 I C 1.080 177.240 176.117 0.072 0.000 0.999 255 I CA -0.405 60.938 61.300 0.071 0.000 1.310 255 I CB 0.785 38.887 38.000 0.170 0.000 1.404 255 I HN 0.746 nan 8.210 nan 0.000 0.496 256 A N 4.663 127.521 122.820 0.063 0.000 2.445 256 A HA 0.439 4.760 4.320 0.002 0.000 0.242 256 A C 1.268 178.917 177.584 0.109 0.000 1.075 256 A CA 0.374 52.455 52.037 0.074 0.000 0.777 256 A CB 0.269 19.313 19.000 0.073 0.000 1.013 256 A HN 0.945 nan 8.150 nan 0.000 0.493 257 A N 1.999 124.876 122.820 0.095 0.000 1.969 257 A HA 0.082 4.404 4.320 0.002 0.000 0.218 257 A C 1.022 178.684 177.584 0.130 0.000 1.169 257 A CA 1.614 53.714 52.037 0.105 0.000 0.635 257 A CB -0.238 18.809 19.000 0.078 0.000 0.810 257 A HN 0.804 nan 8.150 nan 0.000 0.445 258 K N -1.378 119.102 120.400 0.133 0.000 2.509 258 K HA 0.346 4.667 4.320 0.002 0.000 0.266 258 K C -0.824 175.902 176.600 0.210 0.000 0.987 258 K CA -0.755 55.633 56.287 0.167 0.000 0.868 258 K CB 1.071 33.645 32.500 0.123 0.000 1.421 258 K HN 0.323 nan 8.250 nan 0.000 0.444 259 H N 0.000 119.168 119.070 0.163 0.000 2.539 259 H HA 0.000 4.557 4.556 0.002 0.000 0.296 259 H CA 0.000 56.160 56.048 0.186 0.000 1.023 259 H CB 0.000 29.942 29.762 0.301 0.000 1.292 259 H HN 0.000 nan 8.280 nan 0.000 0.496