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 2bse_1_C DATA FIRST_RESID 158 DATA SEQUENCE SIDVPVQTLT VEAGNGLQLQ LTKKNNDLVI VRFFGSVSNI QKGWNMSGTW DATA SEQUENCE VDRPFRPAAV QSLVGHFAGR DTSFHIDINP NGSITWWGAN IDKTPIATRG DATA SEQUENCE NGSYFIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 158 S C 0.000 174.600 174.600 0.000 0.000 1.055 158 S CA 0.000 58.200 58.200 0.001 0.000 1.107 158 S CB 0.000 63.201 63.200 0.001 0.000 0.593 159 I N 2.630 123.200 120.570 0.000 0.000 2.377 159 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 159 I C -0.505 175.612 176.117 -0.000 0.000 0.987 159 I CA -0.423 60.877 61.300 -0.001 0.000 1.185 159 I CB 1.609 39.608 38.000 -0.002 0.000 1.341 159 I HN 0.519 nan 8.210 nan 0.000 0.455 160 D N 5.895 126.295 120.400 -0.001 0.000 2.264 160 D HA 0.462 5.101 4.640 -0.001 0.000 0.250 160 D C -0.938 175.361 176.300 -0.002 0.000 1.113 160 D CA 0.046 54.046 54.000 -0.001 0.000 0.871 160 D CB 1.141 41.940 40.800 -0.000 0.000 1.167 160 D HN 0.208 nan 8.370 nan 0.000 0.447 161 V N 1.663 121.575 119.914 -0.002 0.000 2.709 161 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 161 V C -2.463 173.628 176.094 -0.006 0.000 1.062 161 V CA -2.079 60.218 62.300 -0.005 0.000 0.901 161 V CB 1.259 33.079 31.823 -0.005 0.000 1.003 161 V HN 0.418 nan 8.190 nan 0.000 0.425 162 P HA 0.301 nan 4.420 nan 0.000 0.265 162 P C -0.801 176.492 177.300 -0.011 0.000 1.187 162 P CA 0.099 63.192 63.100 -0.011 0.000 0.766 162 P CB 0.662 32.350 31.700 -0.020 0.000 0.820 163 V N 3.618 123.532 119.914 -0.000 0.000 2.525 163 V HA 0.305 4.424 4.120 -0.001 0.000 0.299 163 V C -0.148 175.966 176.094 0.033 0.000 1.034 163 V CA -0.483 61.825 62.300 0.013 0.000 0.863 163 V CB 1.599 33.435 31.823 0.022 0.000 0.999 163 V HN 0.490 nan 8.190 nan 0.000 0.423 164 Q N 1.485 121.315 119.800 0.050 0.000 2.345 164 Q HA 0.705 5.045 4.340 -0.001 0.000 0.268 164 Q C -0.889 175.296 176.000 0.309 0.000 1.054 164 Q CA -0.486 55.399 55.803 0.136 0.000 0.835 164 Q CB 2.665 31.430 28.738 0.045 0.000 1.339 164 Q HN 0.732 nan 8.270 nan 0.000 0.447 165 T N 1.934 116.675 114.554 0.313 0.000 2.886 165 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 165 T C -1.811 172.928 174.700 0.064 0.000 1.012 165 T CA -0.475 61.745 62.100 0.200 0.000 0.982 165 T CB 0.941 69.866 68.868 0.095 0.000 1.018 165 T HN 0.398 nan 8.240 nan 0.000 0.451 166 L N 3.096 124.205 121.223 -0.189 0.000 2.505 166 L HA 0.645 4.985 4.340 -0.001 0.000 0.266 166 L C -0.739 175.990 176.870 -0.235 0.000 0.954 166 L CA -0.098 54.535 54.840 -0.344 0.000 0.852 166 L CB 2.329 43.855 42.059 -0.887 0.000 1.282 166 L HN 0.582 nan 8.230 nan 0.000 0.403 167 T N 3.955 118.436 114.554 -0.122 0.000 2.795 167 T HA 0.677 5.027 4.350 -0.001 0.000 0.282 167 T C -0.780 173.893 174.700 -0.045 0.000 0.980 167 T CA -0.354 61.711 62.100 -0.059 0.000 1.012 167 T CB 1.452 70.304 68.868 -0.027 0.000 0.936 167 T HN 0.365 nan 8.240 nan 0.000 0.457 168 V N 3.808 123.718 119.914 -0.007 0.000 2.443 168 V HA 0.277 4.396 4.120 -0.001 0.000 0.293 168 V C -0.072 176.062 176.094 0.066 0.000 1.021 168 V CA -0.906 61.410 62.300 0.027 0.000 0.848 168 V CB 1.716 33.558 31.823 0.031 0.000 0.998 168 V HN 0.780 nan 8.190 nan 0.000 0.424 169 E N 3.630 123.868 120.200 0.063 0.000 1.858 169 E HA 0.235 4.584 4.350 -0.001 0.000 0.267 169 E C 1.101 177.753 176.600 0.087 0.000 1.215 169 E CA 0.026 56.468 56.400 0.070 0.000 0.952 169 E CB 1.398 31.128 29.700 0.050 0.000 1.058 169 E HN 0.781 nan 8.360 nan 0.000 0.407 170 A N 2.832 125.713 122.820 0.102 0.000 2.121 170 A HA 0.186 4.505 4.320 -0.001 0.000 0.218 170 A C 1.130 178.766 177.584 0.087 0.000 1.154 170 A CA 1.036 53.139 52.037 0.111 0.000 0.679 170 A CB -0.160 18.921 19.000 0.136 0.000 0.795 170 A HN 0.701 nan 8.150 nan 0.000 0.458 171 G N -1.746 107.088 108.800 0.056 0.000 2.555 171 G HA2 0.039 3.998 3.960 -0.001 0.000 0.686 171 G HA3 0.039 3.998 3.960 -0.001 0.000 0.686 171 G C -0.002 174.875 174.900 -0.038 0.000 1.275 171 G CA -0.196 44.916 45.100 0.021 0.000 0.871 171 G HN 0.719 nan 8.290 nan 0.000 0.603 172 N N -0.891 117.766 118.700 -0.072 0.000 2.815 172 N HA -0.259 4.481 4.740 -0.001 0.000 0.247 172 N C 1.704 177.132 175.510 -0.137 0.000 1.030 172 N CA 3.073 56.036 53.050 -0.144 0.000 0.881 172 N CB -1.090 37.246 38.487 -0.251 0.000 1.134 172 N HN 2.655 nan 8.380 nan 0.000 0.582 173 G N -0.325 108.432 108.800 -0.072 0.000 2.238 173 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 173 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 173 G C -0.115 174.784 174.900 -0.002 0.000 0.996 173 G CA 0.222 45.297 45.100 -0.042 0.000 0.632 173 G HN 0.393 nan 8.290 nan 0.000 0.503 174 L N 1.657 122.873 121.223 -0.012 0.000 2.367 174 L HA 0.708 5.047 4.340 -0.001 0.000 0.275 174 L C 0.214 177.167 176.870 0.138 0.000 1.129 174 L CA 0.076 54.955 54.840 0.065 0.000 0.839 174 L CB 1.262 43.351 42.059 0.051 0.000 1.133 174 L HN 0.353 nan 8.230 nan 0.000 0.453 175 Q N 5.035 124.964 119.800 0.215 0.000 2.321 175 Q HA 0.567 4.906 4.340 -0.001 0.000 0.270 175 Q C -1.879 174.293 176.000 0.288 0.000 1.032 175 Q CA -0.694 55.242 55.803 0.222 0.000 0.784 175 Q CB 1.464 30.333 28.738 0.218 0.000 1.264 175 Q HN 0.738 nan 8.270 nan 0.000 0.448 176 L N 2.655 124.000 121.223 0.204 0.000 2.313 176 L HA 0.492 4.832 4.340 -0.001 0.000 0.283 176 L C -0.338 176.587 176.870 0.091 0.000 1.013 176 L CA -0.830 54.091 54.840 0.136 0.000 0.816 176 L CB 1.776 43.888 42.059 0.088 0.000 1.236 176 L HN 0.487 nan 8.230 nan 0.000 0.419 177 Q N 3.946 123.810 119.800 0.106 0.000 2.372 177 Q HA 0.478 4.817 4.340 -0.001 0.000 0.259 177 Q C -1.389 174.614 176.000 0.004 0.000 0.993 177 Q CA -0.741 55.106 55.803 0.074 0.000 0.854 177 Q CB 1.660 30.509 28.738 0.186 0.000 1.231 177 Q HN 0.547 nan 8.270 nan 0.000 0.462 178 L N 2.383 123.574 121.223 -0.054 0.000 2.322 178 L HA 0.511 4.850 4.340 -0.001 0.000 0.279 178 L C 0.122 177.032 176.870 0.066 0.000 1.036 178 L CA -0.164 54.662 54.840 -0.024 0.000 0.807 178 L CB 1.943 43.934 42.059 -0.113 0.000 1.226 178 L HN 0.404 nan 8.230 nan 0.000 0.433 179 T N 2.273 116.902 114.554 0.125 0.000 2.847 179 T HA 0.323 4.673 4.350 -0.001 0.000 0.291 179 T C -0.611 174.173 174.700 0.139 0.000 0.998 179 T CA -0.715 61.477 62.100 0.154 0.000 0.967 179 T CB 1.154 70.062 68.868 0.067 0.000 0.954 179 T HN 0.396 nan 8.240 nan 0.000 0.441 180 K N 3.441 123.944 120.400 0.171 0.000 2.240 180 K HA 0.426 4.746 4.320 -0.001 0.000 0.271 180 K C -0.655 175.918 176.600 -0.045 0.000 1.018 180 K CA -0.696 55.571 56.287 -0.033 0.000 0.874 180 K CB 0.532 32.838 32.500 -0.324 0.000 1.098 180 K HN 0.386 nan 8.250 nan 0.000 0.458 181 K N 3.227 123.598 120.400 -0.049 0.000 2.292 181 K HA 0.153 4.472 4.320 -0.001 0.000 0.257 181 K C -0.376 176.206 176.600 -0.031 0.000 0.940 181 K CA -0.858 55.411 56.287 -0.030 0.000 0.811 181 K CB 1.395 33.887 32.500 -0.013 0.000 1.120 181 K HN 0.791 nan 8.250 nan 0.000 0.428 182 N N 1.984 120.667 118.700 -0.029 0.000 2.725 182 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 182 N C -0.954 174.533 175.510 -0.039 0.000 1.103 182 N CA 1.124 54.159 53.050 -0.026 0.000 0.707 182 N CB -1.484 36.997 38.487 -0.011 0.000 1.043 182 N HN 1.003 nan 8.380 nan 0.000 0.553 183 N N -1.906 116.754 118.700 -0.067 0.000 2.681 183 N HA -0.259 4.481 4.740 -0.001 0.000 0.250 183 N C -0.035 175.438 175.510 -0.062 0.000 1.133 183 N CA 1.392 54.389 53.050 -0.089 0.000 0.732 183 N CB -0.435 38.011 38.487 -0.069 0.000 1.107 183 N HN 0.649 nan 8.380 nan 0.000 0.559 184 D N -1.017 119.363 120.400 -0.034 0.000 3.001 184 D HA 0.150 4.789 4.640 -0.001 0.000 0.183 184 D C -0.327 176.017 176.300 0.073 0.000 1.502 184 D CA -0.175 53.848 54.000 0.040 0.000 1.490 184 D CB -0.097 40.736 40.800 0.055 0.000 1.274 184 D HN 0.061 nan 8.370 nan 0.000 0.269 185 L N 2.915 124.186 121.223 0.079 0.000 2.361 185 L HA 0.361 4.700 4.340 -0.001 0.000 0.278 185 L C -0.917 175.848 176.870 -0.176 0.000 1.113 185 L CA 0.011 54.839 54.840 -0.020 0.000 0.849 185 L CB 0.915 42.993 42.059 0.031 0.000 1.155 185 L HN -0.149 nan 8.230 nan 0.000 0.452 186 V N 6.986 126.668 119.914 -0.386 0.000 2.495 186 V HA 0.467 4.586 4.120 -0.001 0.000 0.298 186 V C 0.094 175.970 176.094 -0.363 0.000 1.031 186 V CA -0.553 61.495 62.300 -0.420 0.000 0.871 186 V CB 1.687 33.059 31.823 -0.752 0.000 0.988 186 V HN 0.584 nan 8.190 nan 0.000 0.432 187 I N 4.616 125.083 120.570 -0.173 0.000 2.362 187 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 187 I C -0.546 175.517 176.117 -0.090 0.000 0.994 187 I CA -0.754 60.471 61.300 -0.125 0.000 1.158 187 I CB 1.996 39.941 38.000 -0.091 0.000 1.315 187 I HN 0.283 nan 8.210 nan 0.000 0.451 188 V N 7.298 127.141 119.914 -0.118 0.000 2.407 188 V HA 0.381 4.500 4.120 -0.001 0.000 0.278 188 V C 0.188 176.059 176.094 -0.372 0.000 1.037 188 V CA -0.574 61.605 62.300 -0.203 0.000 0.900 188 V CB 1.258 32.942 31.823 -0.232 0.000 0.983 188 V HN 0.659 nan 8.190 nan 0.000 0.459 189 R N 4.078 124.409 120.500 -0.282 0.000 2.295 189 R HA 0.520 4.859 4.340 -0.001 0.000 0.324 189 R C -1.219 174.863 176.300 -0.363 0.000 0.968 189 R CA -0.398 55.523 56.100 -0.299 0.000 0.837 189 R CB 1.232 31.512 30.300 -0.034 0.000 1.133 189 R HN 0.501 nan 8.270 nan 0.000 0.450 190 F N 3.421 123.232 119.950 -0.232 0.000 2.427 190 F HA 0.382 4.908 4.527 -0.002 0.000 0.352 190 F C 0.109 175.637 175.800 -0.454 0.000 1.100 190 F CA 0.041 57.955 58.000 -0.143 0.000 1.191 190 F CB 0.438 39.461 39.000 0.038 0.000 1.128 190 F HN 0.317 nan 8.300 nan 0.000 0.533 191 F N 0.077 120.207 119.950 0.300 0.000 2.664 191 F HA 0.749 5.275 4.527 -0.001 0.000 0.317 191 F C 0.557 176.447 175.800 0.150 0.000 1.108 191 F CA -0.658 57.453 58.000 0.185 0.000 0.957 191 F CB 1.533 40.603 39.000 0.116 0.000 1.365 191 F HN 0.716 nan 8.300 nan 0.000 0.475 192 G N 0.613 109.614 108.800 0.335 0.000 2.615 192 G HA2 0.105 4.064 3.960 -0.001 0.000 0.218 192 G HA3 0.105 4.064 3.960 -0.001 0.000 0.218 192 G C -1.196 173.778 174.900 0.123 0.000 1.339 192 G CA -0.545 44.664 45.100 0.183 0.000 0.884 192 G HN 0.862 nan 8.290 nan 0.000 0.559 193 S N -0.930 114.804 115.700 0.057 0.000 2.779 193 S HA 0.539 5.008 4.470 -0.001 0.000 0.293 193 S C -0.143 174.422 174.600 -0.058 0.000 1.150 193 S CA 0.038 58.248 58.200 0.016 0.000 1.057 193 S CB 1.696 64.903 63.200 0.012 0.000 1.021 193 S HN 1.459 nan 8.310 nan 0.000 0.485 194 V N 4.521 124.370 119.914 -0.108 0.000 2.614 194 V HA 0.753 4.872 4.120 -0.001 0.000 0.291 194 V C -0.078 175.856 176.094 -0.267 0.000 1.049 194 V CA 0.458 62.600 62.300 -0.263 0.000 1.038 194 V CB 1.177 32.710 31.823 -0.483 0.000 0.980 194 V HN 1.039 nan 8.190 nan 0.000 0.481 195 S N 3.271 118.786 115.700 -0.309 0.000 2.565 195 S HA 0.486 4.955 4.470 -0.001 0.000 0.269 195 S C -0.589 173.830 174.600 -0.303 0.000 1.153 195 S CA -0.672 57.364 58.200 -0.273 0.000 0.835 195 S CB 1.121 64.212 63.200 -0.182 0.000 1.122 195 S HN 0.967 nan 8.310 nan 0.000 0.462 196 N N -0.509 118.025 118.700 -0.277 0.000 2.642 196 N HA -0.165 4.574 4.740 -0.001 0.000 0.269 196 N C -1.155 174.142 175.510 -0.354 0.000 1.073 196 N CA 1.136 54.021 53.050 -0.276 0.000 0.748 196 N CB -1.296 37.063 38.487 -0.213 0.000 0.894 196 N HN 0.836 nan 8.380 nan 0.000 0.548 197 I N -0.328 119.979 120.570 -0.439 0.000 2.644 197 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 197 I C -0.917 174.944 176.117 -0.427 0.000 1.180 197 I CA -0.399 60.590 61.300 -0.519 0.000 1.040 197 I CB 1.655 39.178 38.000 -0.795 0.000 1.255 197 I HN 0.110 nan 8.210 nan 0.000 0.422 198 Q N 4.847 124.410 119.800 -0.394 0.000 2.221 198 Q HA 0.399 4.738 4.340 -0.001 0.000 0.242 198 Q C -0.706 175.362 176.000 0.113 0.000 0.940 198 Q CA -0.978 54.673 55.803 -0.252 0.000 0.896 198 Q CB 1.683 30.030 28.738 -0.652 0.000 1.226 198 Q HN 0.588 nan 8.270 nan 0.000 0.463 199 K N -0.559 119.950 120.400 0.182 0.000 2.447 199 K HA 0.257 4.576 4.320 -0.001 0.000 0.281 199 K C 0.687 177.248 176.600 -0.065 0.000 1.031 199 K CA 0.543 56.922 56.287 0.152 0.000 1.019 199 K CB 0.039 32.659 32.500 0.201 0.000 0.918 199 K HN 0.801 nan 8.250 nan 0.000 0.476 200 G N 1.929 110.289 108.800 -0.733 0.000 2.176 200 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 200 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 200 G C -0.751 173.843 174.900 -0.510 0.000 0.979 200 G CA -0.235 44.107 45.100 -1.264 0.000 0.641 200 G HN 0.636 nan 8.290 nan 0.000 0.530 201 W N 0.880 121.954 121.300 -0.376 0.000 2.381 201 W HA 0.639 5.298 4.660 -0.001 0.000 0.329 201 W C 0.576 176.998 176.519 -0.160 0.000 1.157 201 W CA -0.889 56.338 57.345 -0.197 0.000 1.240 201 W CB 0.556 29.942 29.460 -0.123 0.000 1.199 201 W HN 0.213 nan 8.180 nan 0.000 0.579 202 N N 2.663 121.388 118.700 0.041 0.000 2.483 202 N HA 0.090 4.830 4.740 -0.001 0.000 0.264 202 N C -0.051 175.520 175.510 0.102 0.000 1.197 202 N CA 0.035 53.097 53.050 0.021 0.000 0.927 202 N CB 0.406 38.893 38.487 0.001 0.000 1.065 202 N HN 0.238 nan 8.380 nan 0.000 0.461 203 M N 1.740 121.375 119.600 0.058 0.000 2.238 203 M HA 0.043 4.522 4.480 -0.001 0.000 0.347 203 M C 0.549 176.909 176.300 0.100 0.000 1.173 203 M CA -0.093 55.243 55.300 0.059 0.000 1.147 203 M CB 0.805 33.437 32.600 0.054 0.000 1.547 203 M HN 0.632 nan 8.290 nan 0.000 0.455 204 S N 1.093 116.839 115.700 0.077 0.000 3.513 204 S HA 0.536 5.005 4.470 -0.001 0.000 0.209 204 S C 0.148 174.808 174.600 0.101 0.000 1.446 204 S CA -0.275 57.986 58.200 0.101 0.000 1.150 204 S CB -0.388 62.846 63.200 0.057 0.000 1.266 204 S HN 0.939 nan 8.310 nan 0.000 0.502 205 G N 0.511 109.405 108.800 0.156 0.000 2.871 205 G HA2 0.551 4.511 3.960 -0.001 0.000 0.282 205 G HA3 0.551 4.511 3.960 -0.001 0.000 0.282 205 G C -0.903 174.138 174.900 0.234 0.000 1.212 205 G CA -0.649 44.538 45.100 0.145 0.000 0.812 205 G HN 0.294 nan 8.290 nan 0.000 0.547 206 T N 1.169 115.837 114.554 0.189 0.000 2.930 206 T HA 0.287 4.636 4.350 -0.001 0.000 0.306 206 T C -0.685 174.241 174.700 0.376 0.000 1.045 206 T CA 0.333 62.566 62.100 0.222 0.000 1.134 206 T CB 0.466 69.411 68.868 0.128 0.000 0.961 206 T HN 0.279 nan 8.240 nan 0.000 0.545 207 W N 1.808 123.130 121.300 0.037 0.000 2.303 207 W HA 0.432 5.091 4.660 -0.001 0.000 0.334 207 W C -0.250 176.297 176.519 0.048 0.000 1.197 207 W CA -1.326 56.046 57.345 0.046 0.000 1.262 207 W CB 0.073 29.560 29.460 0.045 0.000 1.153 207 W HN 0.289 nan 8.180 nan 0.000 0.596 208 V N 3.484 123.542 119.914 0.241 0.000 2.540 208 V HA -0.104 4.015 4.120 -0.001 0.000 0.297 208 V C 0.262 176.487 176.094 0.218 0.000 1.024 208 V CA -0.225 62.179 62.300 0.174 0.000 1.105 208 V CB -0.408 31.503 31.823 0.147 0.000 0.938 208 V HN 0.329 nan 8.190 nan 0.000 0.482 209 D N 3.565 124.076 120.400 0.186 0.000 2.378 209 D HA 0.121 4.760 4.640 -0.001 0.000 0.238 209 D C 1.401 177.862 176.300 0.267 0.000 1.180 209 D CA -0.067 54.060 54.000 0.212 0.000 0.895 209 D CB 0.521 41.436 40.800 0.191 0.000 1.192 209 D HN 0.405 nan 8.370 nan 0.000 0.438 210 R N 1.719 122.344 120.500 0.209 0.000 2.113 210 R HA -0.170 4.169 4.340 -0.001 0.000 0.244 210 R C -0.818 175.587 176.300 0.174 0.000 1.142 210 R CA 1.421 57.625 56.100 0.174 0.000 0.953 210 R CB -1.319 29.055 30.300 0.123 0.000 0.860 210 R HN 0.466 nan 8.270 nan 0.000 0.438 211 P HA -0.088 nan 4.420 nan 0.000 0.234 211 P C 0.329 177.567 177.300 -0.104 0.000 1.167 211 P CA 1.190 64.307 63.100 0.029 0.000 0.763 211 P CB 0.066 31.761 31.700 -0.007 0.000 0.835 212 F N -1.565 118.452 119.950 0.111 0.000 2.682 212 F HA 0.238 4.764 4.527 -0.001 0.000 0.308 212 F C 1.128 177.060 175.800 0.220 0.000 1.093 212 F CA -0.465 57.625 58.000 0.151 0.000 1.244 212 F CB 0.261 39.348 39.000 0.145 0.000 1.052 212 F HN -0.390 nan 8.300 nan 0.000 0.573 213 R N 2.712 123.394 120.500 0.304 0.000 2.389 213 R HA 0.187 4.526 4.340 -0.001 0.000 0.295 213 R C -2.362 174.063 176.300 0.209 0.000 1.075 213 R CA -1.510 54.724 56.100 0.224 0.000 1.005 213 R CB -0.019 30.382 30.300 0.168 0.000 0.987 213 R HN -0.087 nan 8.270 nan 0.000 0.452 214 P HA 0.065 nan 4.420 nan 0.000 0.276 214 P C -0.328 177.038 177.300 0.109 0.000 1.252 214 P CA -0.201 63.011 63.100 0.186 0.000 0.802 214 P CB 1.114 32.866 31.700 0.087 0.000 1.035 215 A N 1.027 123.912 122.820 0.108 0.000 2.066 215 A HA 0.329 4.649 4.320 -0.001 0.000 0.218 215 A C 1.082 178.699 177.584 0.055 0.000 1.157 215 A CA 1.471 53.552 52.037 0.073 0.000 0.670 215 A CB -0.674 18.366 19.000 0.066 0.000 0.804 215 A HN 0.762 nan 8.150 nan 0.000 0.453 216 A N -1.743 121.109 122.820 0.053 0.000 2.572 216 A HA 0.557 4.876 4.320 -0.001 0.000 0.295 216 A C -0.339 177.247 177.584 0.003 0.000 1.072 216 A CA -0.289 51.766 52.037 0.030 0.000 0.691 216 A CB 0.581 19.603 19.000 0.037 0.000 1.291 216 A HN 0.850 nan 8.150 nan 0.000 0.404 217 V N 2.019 121.928 119.914 -0.009 0.000 2.644 217 V HA 0.194 4.313 4.120 -0.001 0.000 0.305 217 V C -0.569 175.496 176.094 -0.048 0.000 1.053 217 V CA 0.791 63.072 62.300 -0.031 0.000 1.186 217 V CB 0.590 32.409 31.823 -0.007 0.000 0.895 217 V HN 0.771 nan 8.190 nan 0.000 0.490 218 Q N 4.752 124.492 119.800 -0.100 0.000 2.337 218 Q HA 0.459 4.798 4.340 -0.001 0.000 0.270 218 Q C -0.775 175.195 176.000 -0.050 0.000 1.043 218 Q CA -0.340 55.397 55.803 -0.110 0.000 0.794 218 Q CB 2.080 30.657 28.738 -0.269 0.000 1.281 218 Q HN 0.731 nan 8.270 nan 0.000 0.446 219 S N 2.689 118.380 115.700 -0.016 0.000 2.438 219 S HA 0.555 5.025 4.470 -0.001 0.000 0.293 219 S C -0.188 174.440 174.600 0.046 0.000 1.141 219 S CA -0.520 57.712 58.200 0.053 0.000 1.080 219 S CB 0.351 63.477 63.200 -0.123 0.000 0.978 219 S HN 0.332 nan 8.310 nan 0.000 0.479 220 L N 3.890 125.208 121.223 0.159 0.000 2.319 220 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 220 L C -0.471 176.482 176.870 0.138 0.000 1.005 220 L CA -0.901 54.043 54.840 0.174 0.000 0.828 220 L CB 1.423 43.648 42.059 0.277 0.000 1.227 220 L HN 0.297 nan 8.230 nan 0.000 0.415 221 V N 2.283 122.193 119.914 -0.006 0.000 2.614 221 V HA 0.620 4.739 4.120 -0.001 0.000 0.291 221 V C 0.792 176.676 176.094 -0.351 0.000 1.049 221 V CA -0.147 62.028 62.300 -0.209 0.000 1.038 221 V CB 1.105 32.821 31.823 -0.177 0.000 0.980 221 V HN 0.891 nan 8.190 nan 0.000 0.481 222 G N 2.193 110.339 108.800 -1.090 0.000 2.658 222 G HA2 0.567 4.526 3.960 -0.001 0.000 0.292 222 G HA3 0.567 4.526 3.960 -0.001 0.000 0.292 222 G C -1.542 172.701 174.900 -1.095 0.000 1.320 222 G CA -0.476 43.806 45.100 -1.362 0.000 0.933 222 G HN 0.741 nan 8.290 nan 0.000 0.476 223 H N -0.048 118.679 119.070 -0.571 0.000 2.637 223 H HA 0.494 5.050 4.556 -0.001 0.000 0.363 223 H C -1.083 174.194 175.328 -0.086 0.000 1.131 223 H CA -0.581 55.301 56.048 -0.277 0.000 1.183 223 H CB 1.772 31.465 29.762 -0.114 0.000 1.637 223 H HN 0.188 nan 8.280 nan 0.000 0.531 224 F N 2.085 121.782 119.950 -0.422 0.000 2.438 224 F HA 0.312 4.838 4.527 -0.001 0.000 0.356 224 F C 0.981 176.581 175.800 -0.335 0.000 1.099 224 F CA -0.402 57.453 58.000 -0.241 0.000 1.185 224 F CB 0.800 39.709 39.000 -0.152 0.000 1.115 224 F HN 0.524 nan 8.300 nan 0.000 0.526 225 A N 2.631 125.538 122.820 0.145 0.000 2.520 225 A HA 0.435 4.754 4.320 -0.001 0.000 0.245 225 A C 1.292 178.960 177.584 0.139 0.000 1.072 225 A CA 0.395 52.535 52.037 0.171 0.000 0.761 225 A CB -0.697 18.399 19.000 0.159 0.000 1.004 225 A HN 1.577 nan 8.150 nan 0.000 0.499 226 G N 1.916 110.820 108.800 0.174 0.000 2.168 226 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.263 226 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.263 226 G C 0.345 175.315 174.900 0.116 0.000 0.977 226 G CA 1.052 46.230 45.100 0.130 0.000 0.659 226 G HN 0.976 nan 8.290 nan 0.000 0.533 227 R N -0.571 120.008 120.500 0.131 0.000 2.939 227 R HA 0.593 4.932 4.340 -0.001 0.000 0.254 227 R C -0.198 176.221 176.300 0.197 0.000 1.123 227 R CA -0.242 55.919 56.100 0.102 0.000 1.020 227 R CB 0.678 31.003 30.300 0.042 0.000 1.206 227 R HN 0.168 nan 8.270 nan 0.000 0.491 228 D N -1.139 119.367 120.400 0.176 0.000 2.615 228 D HA 0.058 4.697 4.640 -0.001 0.000 0.236 228 D C -0.553 175.879 176.300 0.220 0.000 1.233 228 D CA -0.397 53.754 54.000 0.252 0.000 0.829 228 D CB 0.270 41.162 40.800 0.153 0.000 1.024 228 D HN 0.464 nan 8.370 nan 0.000 0.490 229 T N -2.378 112.287 114.554 0.185 0.000 2.940 229 T HA 0.730 5.079 4.350 -0.001 0.000 0.288 229 T C 0.087 174.970 174.700 0.305 0.000 1.033 229 T CA -0.763 61.484 62.100 0.246 0.000 1.033 229 T CB 1.987 70.995 68.868 0.234 0.000 1.079 229 T HN 0.171 nan 8.240 nan 0.000 0.496 230 S N 0.582 116.461 115.700 0.298 0.000 2.685 230 S HA 0.903 5.372 4.470 -0.001 0.000 0.282 230 S C -1.111 173.533 174.600 0.073 0.000 1.159 230 S CA -1.099 57.124 58.200 0.038 0.000 0.833 230 S CB 1.396 64.590 63.200 -0.010 0.000 1.151 230 S HN 1.159 nan 8.310 nan 0.000 0.485 231 F N -1.213 118.512 119.950 -0.375 0.000 2.692 231 F HA 0.937 5.463 4.527 -0.001 0.000 0.320 231 F C -0.761 174.843 175.800 -0.327 0.000 1.123 231 F CA -1.072 56.680 58.000 -0.413 0.000 0.961 231 F CB 0.832 39.396 39.000 -0.728 0.000 1.383 231 F HN 1.088 nan 8.300 nan 0.000 0.483 232 H N -0.066 118.809 119.070 -0.325 0.000 3.012 232 H HA 0.773 5.328 4.556 -0.001 0.000 0.367 232 H C -1.662 173.608 175.328 -0.097 0.000 1.211 232 H CA -1.141 54.741 56.048 -0.277 0.000 1.139 232 H CB 1.935 31.582 29.762 -0.190 0.000 1.838 232 H HN 0.962 nan 8.280 nan 0.000 0.550 233 I N -0.558 120.033 120.570 0.035 0.000 2.740 233 I HA 0.575 4.744 4.170 -0.001 0.000 0.303 233 I C -1.155 175.095 176.117 0.222 0.000 1.044 233 I CA -0.968 60.383 61.300 0.085 0.000 1.064 233 I CB 2.284 40.429 38.000 0.242 0.000 1.249 233 I HN 0.447 nan 8.210 nan 0.000 0.433 234 D N 5.245 125.767 120.400 0.202 0.000 2.329 234 D HA 0.489 5.128 4.640 -0.001 0.000 0.232 234 D C -0.388 175.942 176.300 0.051 0.000 1.088 234 D CA 0.040 54.145 54.000 0.175 0.000 0.835 234 D CB 1.780 42.737 40.800 0.262 0.000 1.078 234 D HN 0.464 nan 8.370 nan 0.000 0.495 235 I N 2.865 123.418 120.570 -0.028 0.000 2.291 235 I HA 0.142 4.311 4.170 -0.001 0.000 0.292 235 I C 0.276 176.324 176.117 -0.115 0.000 1.064 235 I CA -0.482 60.754 61.300 -0.108 0.000 1.269 235 I CB 0.160 38.028 38.000 -0.220 0.000 1.418 235 I HN 0.102 nan 8.210 nan 0.000 0.485 236 N N 8.193 126.831 118.700 -0.104 0.000 2.503 236 N HA 0.154 4.893 4.740 -0.001 0.000 0.267 236 N C -1.769 173.709 175.510 -0.053 0.000 1.214 236 N CA -1.075 51.928 53.050 -0.079 0.000 0.959 236 N CB 0.493 38.916 38.487 -0.106 0.000 1.142 236 N HN 0.294 nan 8.380 nan 0.000 0.455 237 P HA -0.183 nan 4.420 nan 0.000 0.217 237 P C 0.510 177.845 177.300 0.059 0.000 1.148 237 P CA 1.181 64.297 63.100 0.027 0.000 0.828 237 P CB 0.021 31.741 31.700 0.034 0.000 0.783 238 N N -1.124 117.609 118.700 0.054 0.000 2.521 238 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 238 N C 1.324 176.964 175.510 0.217 0.000 1.146 238 N CA 1.271 54.406 53.050 0.141 0.000 0.893 238 N CB -0.981 37.611 38.487 0.174 0.000 0.975 238 N HN 0.241 nan 8.380 nan 0.000 0.451 239 G N -0.625 108.219 108.800 0.074 0.000 2.213 239 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.226 239 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.226 239 G C 0.053 174.810 174.900 -0.238 0.000 0.992 239 G CA 0.269 45.432 45.100 0.105 0.000 0.632 239 G HN 0.857 nan 8.290 nan 0.000 0.511 240 S N 0.141 115.370 115.700 -0.784 0.000 2.576 240 S HA 0.687 5.156 4.470 -0.001 0.000 0.276 240 S C 0.084 174.334 174.600 -0.582 0.000 1.339 240 S CA -0.354 57.023 58.200 -1.372 0.000 1.039 240 S CB 1.668 63.907 63.200 -1.602 0.000 0.902 240 S HN 0.604 nan 8.310 nan 0.000 0.516 241 I N 2.389 122.690 120.570 -0.448 0.000 2.339 241 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 241 I C -0.090 175.967 176.117 -0.101 0.000 0.994 241 I CA -0.305 60.901 61.300 -0.157 0.000 1.191 241 I CB 1.835 39.817 38.000 -0.030 0.000 1.343 241 I HN 0.651 nan 8.210 nan 0.000 0.458 242 T N 5.251 119.776 114.554 -0.048 0.000 2.767 242 T HA 0.156 4.505 4.350 -0.001 0.000 0.284 242 T C -0.532 174.123 174.700 -0.075 0.000 0.973 242 T CA -0.411 61.640 62.100 -0.082 0.000 0.996 242 T CB 0.954 69.778 68.868 -0.075 0.000 0.927 242 T HN 0.457 nan 8.240 nan 0.000 0.456 243 W N 3.704 124.818 121.300 -0.310 0.000 2.266 243 W HA 0.247 4.907 4.660 -0.001 0.000 0.317 243 W C -1.142 175.068 176.519 -0.515 0.000 1.310 243 W CA -0.867 56.310 57.345 -0.280 0.000 1.207 243 W CB 0.563 29.907 29.460 -0.194 0.000 1.199 243 W HN 0.885 nan 8.180 nan 0.000 0.544 244 W N 4.309 125.076 121.300 -0.887 0.000 2.252 244 W HA 0.247 4.906 4.660 -0.001 0.000 0.338 244 W C 0.914 176.976 176.519 -0.762 0.000 0.914 244 W CA -0.446 56.447 57.345 -0.753 0.000 1.754 244 W CB 0.427 29.319 29.460 -0.947 0.000 1.135 244 W HN 0.420 nan 8.180 nan 0.000 0.531 245 G N 0.720 108.882 108.800 -1.064 0.000 2.563 245 G HA2 0.525 4.484 3.960 -0.001 0.000 0.283 245 G HA3 0.525 4.484 3.960 -0.001 0.000 0.283 245 G C 0.098 175.057 174.900 0.098 0.000 1.309 245 G CA -0.316 44.553 45.100 -0.386 0.000 1.022 245 G HN 0.105 nan 8.290 nan 0.000 0.501 246 A N -0.567 122.420 122.820 0.278 0.000 2.429 246 A HA 0.267 4.587 4.320 -0.001 0.000 0.242 246 A C 0.603 178.394 177.584 0.345 0.000 1.088 246 A CA -0.178 52.016 52.037 0.262 0.000 0.784 246 A CB -0.179 18.928 19.000 0.178 0.000 1.038 246 A HN 0.735 nan 8.150 nan 0.000 0.501 247 N N 0.134 118.945 118.700 0.184 0.000 2.447 247 N HA 0.263 5.003 4.740 -0.001 0.000 0.263 247 N C -0.565 174.945 175.510 -0.001 0.000 1.226 247 N CA 0.128 53.222 53.050 0.074 0.000 0.906 247 N CB 0.345 38.830 38.487 -0.003 0.000 1.060 247 N HN 0.430 nan 8.380 nan 0.000 0.468 248 I N 1.945 122.454 120.570 -0.102 0.000 2.377 248 I HA 0.186 4.355 4.170 -0.001 0.000 0.293 248 I C 0.508 176.507 176.117 -0.196 0.000 0.987 248 I CA -0.854 60.342 61.300 -0.174 0.000 1.185 248 I CB 1.112 38.953 38.000 -0.265 0.000 1.341 248 I HN 0.596 nan 8.210 nan 0.000 0.455 249 D N 6.289 126.591 120.400 -0.164 0.000 2.315 249 D HA 0.106 4.745 4.640 -0.001 0.000 0.275 249 D C 0.751 176.958 176.300 -0.155 0.000 1.218 249 D CA -0.161 53.750 54.000 -0.148 0.000 1.040 249 D CB 0.658 41.388 40.800 -0.116 0.000 1.123 249 D HN 0.377 nan 8.370 nan 0.000 0.541 250 K N -1.308 119.016 120.400 -0.127 0.000 2.155 250 K HA 0.013 4.332 4.320 -0.001 0.000 0.203 250 K C 0.351 176.885 176.600 -0.110 0.000 1.052 250 K CA 0.794 57.011 56.287 -0.117 0.000 0.948 250 K CB -0.305 32.140 32.500 -0.093 0.000 0.728 250 K HN 0.353 nan 8.250 nan 0.000 0.448 251 T N 4.089 118.580 114.554 -0.106 0.000 2.779 251 T HA 0.138 4.487 4.350 -0.001 0.000 0.296 251 T C -2.481 172.150 174.700 -0.115 0.000 0.938 251 T CA -1.264 60.778 62.100 -0.097 0.000 1.119 251 T CB 1.001 69.817 68.868 -0.087 0.000 0.891 251 T HN -0.044 nan 8.240 nan 0.000 0.526 252 P HA 0.346 nan 4.420 nan 0.000 0.275 252 P C -0.640 176.610 177.300 -0.083 0.000 1.227 252 P CA -0.361 62.680 63.100 -0.099 0.000 0.781 252 P CB 0.438 32.096 31.700 -0.069 0.000 0.906 253 I N 1.344 121.862 120.570 -0.086 0.000 2.406 253 I HA 0.498 4.667 4.170 -0.001 0.000 0.290 253 I C 0.374 176.545 176.117 0.090 0.000 0.999 253 I CA -1.245 60.031 61.300 -0.041 0.000 1.124 253 I CB 1.840 39.716 38.000 -0.208 0.000 1.289 253 I HN 0.264 nan 8.210 nan 0.000 0.441 254 A N 4.195 127.085 122.820 0.116 0.000 2.488 254 A HA 0.490 4.809 4.320 -0.001 0.000 0.249 254 A C 0.339 178.053 177.584 0.218 0.000 1.083 254 A CA 0.020 52.145 52.037 0.147 0.000 0.768 254 A CB -0.195 18.883 19.000 0.129 0.000 1.017 254 A HN 0.756 nan 8.150 nan 0.000 0.496 255 T N 1.738 116.393 114.554 0.170 0.000 2.809 255 T HA 0.743 5.093 4.350 -0.001 0.000 0.284 255 T C -0.320 174.491 174.700 0.184 0.000 0.992 255 T CA -0.971 61.222 62.100 0.154 0.000 0.957 255 T CB 1.210 70.053 68.868 -0.043 0.000 0.942 255 T HN 0.646 nan 8.240 nan 0.000 0.439 256 R N 1.350 121.956 120.500 0.177 0.000 2.888 256 R HA 0.939 5.278 4.340 -0.001 0.000 0.266 256 R C -0.124 176.279 176.300 0.171 0.000 1.020 256 R CA -0.762 55.405 56.100 0.112 0.000 0.963 256 R CB 2.151 32.485 30.300 0.056 0.000 1.197 256 R HN 1.187 nan 8.270 nan 0.000 0.481 257 G N 1.043 109.940 108.800 0.161 0.000 2.343 257 G HA2 0.038 3.997 3.960 -0.001 0.000 0.298 257 G HA3 0.038 3.997 3.960 -0.001 0.000 0.298 257 G C -1.811 173.127 174.900 0.063 0.000 1.644 257 G CA -0.950 44.264 45.100 0.189 0.000 0.958 257 G HN 0.350 nan 8.290 nan 0.000 0.702 258 N N -0.284 118.405 118.700 -0.018 0.000 2.417 258 N HA 0.744 5.484 4.740 -0.001 0.000 0.274 258 N C 0.253 175.720 175.510 -0.071 0.000 0.987 258 N CA 0.433 53.427 53.050 -0.094 0.000 0.912 258 N CB 2.007 40.450 38.487 -0.073 0.000 1.177 258 N HN 0.981 nan 8.380 nan 0.000 0.490 259 G N -0.260 108.471 108.800 -0.115 0.000 2.571 259 G HA2 0.592 4.551 3.960 -0.001 0.000 0.304 259 G HA3 0.592 4.551 3.960 -0.001 0.000 0.304 259 G C -1.095 173.777 174.900 -0.048 0.000 1.314 259 G CA -0.585 44.486 45.100 -0.049 0.000 0.975 259 G HN 0.468 nan 8.290 nan 0.000 0.485 260 S N -0.337 115.338 115.700 -0.042 0.000 2.568 260 S HA 0.874 5.343 4.470 -0.001 0.000 0.293 260 S C -1.025 173.542 174.600 -0.056 0.000 1.089 260 S CA -0.878 57.258 58.200 -0.107 0.000 0.945 260 S CB 1.734 64.818 63.200 -0.195 0.000 1.077 260 S HN 1.616 nan 8.310 nan 0.000 0.485 261 Y N -1.120 119.047 120.300 -0.220 0.000 2.581 261 Y HA 0.797 5.347 4.550 -0.001 0.000 0.337 261 Y C -1.978 173.798 175.900 -0.207 0.000 1.108 261 Y CA -1.900 56.067 58.100 -0.222 0.000 1.033 261 Y CB 0.429 38.848 38.460 -0.068 0.000 1.318 261 Y HN 0.515 nan 8.280 nan 0.000 0.459 262 F N 3.041 123.071 119.950 0.133 0.000 2.384 262 F HA 0.460 4.986 4.527 -0.002 0.000 0.338 262 F C 1.115 177.017 175.800 0.170 0.000 1.103 262 F CA -0.818 57.218 58.000 0.060 0.000 1.157 262 F CB 1.076 40.103 39.000 0.045 0.000 1.167 262 F HN 0.638 nan 8.300 nan 0.000 0.529 263 I N 1.030 121.778 120.570 0.296 0.000 2.339 263 I HA -0.088 4.082 4.170 -0.001 0.000 0.245 263 I C 1.425 177.637 176.117 0.158 0.000 1.096 263 I CA 0.548 61.988 61.300 0.233 0.000 1.408 263 I CB -0.149 37.929 38.000 0.129 0.000 1.092 263 I HN 0.455 nan 8.210 nan 0.000 0.423 264 K N 0.000 120.460 120.400 0.101 0.000 2.780 264 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 264 K CA 0.000 56.308 56.287 0.035 0.000 0.838 264 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543