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 3b4m_1_C DATA FIRST_RESID 169 DATA SEQUENCE ADARSIYVGN VDYGATAEEL EAHFHGCGSV NRVTILCDKF SGHPKGFAYI DATA SEQUENCE EFSDKESVRT SLALDESLFR GRQIKVIPKR 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 169 A HA 0.000 nan 4.320 nan 0.000 0.244 169 A C 0.000 177.570 177.584 -0.023 0.000 1.274 169 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 169 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 170 D N 1.510 121.887 120.400 -0.039 0.000 2.218 170 D HA 0.093 4.733 4.640 0.000 0.000 0.204 170 D C 1.757 178.052 176.300 -0.009 0.000 0.976 170 D CA 1.519 55.490 54.000 -0.048 0.000 0.853 170 D CB -0.204 40.558 40.800 -0.064 0.000 0.939 170 D HN 0.580 nan 8.370 nan 0.000 0.481 171 A N -0.308 122.514 122.820 0.003 0.000 2.235 171 A HA 0.046 4.366 4.320 0.000 0.000 0.208 171 A C 1.814 179.423 177.584 0.042 0.000 1.172 171 A CA 0.446 52.495 52.037 0.019 0.000 0.786 171 A CB -0.044 18.964 19.000 0.013 0.000 0.804 171 A HN 0.045 nan 8.150 nan 0.000 0.479 172 R N -1.101 119.430 120.500 0.051 0.000 2.531 172 R HA 0.214 4.554 4.340 0.000 0.000 0.316 172 R C -0.435 175.946 176.300 0.134 0.000 0.955 172 R CA 0.095 56.253 56.100 0.098 0.000 1.120 172 R CB 0.723 31.070 30.300 0.079 0.000 1.361 172 R HN 0.335 nan 8.270 nan 0.000 0.534 173 S N 1.220 116.964 115.700 0.074 0.000 2.608 173 S HA 0.504 4.974 4.470 0.000 0.000 0.291 173 S C -0.015 174.651 174.600 0.110 0.000 1.146 173 S CA -0.760 57.465 58.200 0.042 0.000 1.043 173 S CB 1.596 64.789 63.200 -0.013 0.000 1.037 173 S HN 0.243 nan 8.310 nan 0.000 0.520 174 I N 0.174 120.794 120.570 0.085 0.000 2.750 174 I HA 0.657 4.828 4.170 0.000 0.000 0.308 174 I C -1.057 175.183 176.117 0.206 0.000 1.016 174 I CA -1.094 60.293 61.300 0.146 0.000 1.098 174 I CB 1.285 39.362 38.000 0.128 0.000 1.279 174 I HN 0.666 nan 8.210 nan 0.000 0.454 175 Y N 4.466 124.852 120.300 0.143 0.000 2.342 175 Y HA 0.707 5.258 4.550 0.001 0.000 0.334 175 Y C -1.348 174.566 175.900 0.023 0.000 1.067 175 Y CA -0.715 57.467 58.100 0.137 0.000 1.128 175 Y CB 1.693 40.267 38.460 0.190 0.000 1.200 175 Y HN 0.432 nan 8.280 nan 0.000 0.464 176 V N 6.556 125.923 119.914 -0.912 0.000 2.409 176 V HA 0.598 4.718 4.120 0.000 0.000 0.290 176 V C 0.252 175.875 176.094 -0.785 0.000 1.017 176 V CA -0.387 61.553 62.300 -0.601 0.000 0.841 176 V CB 1.061 32.672 31.823 -0.353 0.000 1.003 176 V HN 1.054 nan 8.190 nan 0.000 0.426 177 G N 2.220 110.717 108.800 -0.504 0.000 2.491 177 G HA2 0.531 4.491 3.960 0.000 0.000 0.327 177 G HA3 0.531 4.491 3.960 0.000 0.000 0.327 177 G C 0.160 175.041 174.900 -0.031 0.000 1.189 177 G CA -0.611 44.364 45.100 -0.209 0.000 0.956 177 G HN 0.803 nan 8.290 nan 0.000 0.491 178 N N -2.029 116.692 118.700 0.034 0.000 2.776 178 N HA -0.191 4.550 4.740 0.000 0.000 0.250 178 N C 0.034 175.592 175.510 0.080 0.000 1.112 178 N CA 0.714 53.799 53.050 0.058 0.000 0.733 178 N CB -0.981 37.542 38.487 0.059 0.000 1.097 178 N HN 0.387 nan 8.380 nan 0.000 0.558 179 V N 0.810 120.767 119.914 0.072 0.000 2.470 179 V HA 0.065 4.185 4.120 0.000 0.000 0.276 179 V C 0.906 177.077 176.094 0.129 0.000 1.040 179 V CA -0.358 62.013 62.300 0.119 0.000 1.008 179 V CB 0.970 32.820 31.823 0.044 0.000 0.990 179 V HN 0.265 nan 8.190 nan 0.000 0.477 180 D N 3.486 123.977 120.400 0.153 0.000 2.525 180 D HA -0.111 4.529 4.640 0.000 0.000 0.235 180 D C 0.898 177.296 176.300 0.164 0.000 1.137 180 D CA 0.139 54.210 54.000 0.119 0.000 0.868 180 D CB 0.343 41.163 40.800 0.032 0.000 1.180 180 D HN 0.522 nan 8.370 nan 0.000 0.465 181 Y N 2.907 123.218 120.300 0.019 0.000 2.170 181 Y HA -0.278 4.272 4.550 0.000 0.000 0.274 181 Y C 2.014 177.936 175.900 0.038 0.000 1.253 181 Y CA 2.370 60.481 58.100 0.019 0.000 1.133 181 Y CB -0.609 37.880 38.460 0.047 0.000 0.941 181 Y HN 0.523 nan 8.280 nan 0.000 0.518 182 G N -1.042 107.775 108.800 0.029 0.000 3.434 182 G HA2 0.419 4.380 3.960 0.000 0.000 0.258 182 G HA3 0.419 4.380 3.960 0.000 0.000 0.258 182 G C 0.088 174.966 174.900 -0.036 0.000 1.128 182 G CA 0.194 45.243 45.100 -0.084 0.000 0.792 182 G HN 0.606 nan 8.290 nan 0.000 0.539 183 A N 0.826 123.664 122.820 0.030 0.000 2.388 183 A HA 0.622 4.942 4.320 0.000 0.000 0.257 183 A C 0.848 178.482 177.584 0.085 0.000 1.095 183 A CA 0.339 52.441 52.037 0.107 0.000 0.791 183 A CB 0.335 19.508 19.000 0.287 0.000 1.029 183 A HN 0.515 nan 8.150 nan 0.000 0.489 184 T N -1.371 113.248 114.554 0.108 0.000 2.948 184 T HA 0.591 4.941 4.350 0.000 0.000 0.285 184 T C 1.086 175.839 174.700 0.089 0.000 1.019 184 T CA -0.029 62.114 62.100 0.071 0.000 1.013 184 T CB 1.472 70.371 68.868 0.052 0.000 1.117 184 T HN 1.200 nan 8.240 nan 0.000 0.533 185 A N 0.097 122.944 122.820 0.045 0.000 2.015 185 A HA -0.009 4.312 4.320 0.000 0.000 0.219 185 A C 2.206 179.824 177.584 0.055 0.000 1.163 185 A CA 1.343 53.396 52.037 0.027 0.000 0.646 185 A CB -0.871 18.131 19.000 0.002 0.000 0.806 185 A HN 0.934 nan 8.150 nan 0.000 0.448 186 E N 0.379 120.623 120.200 0.073 0.000 2.076 186 E HA -0.154 4.196 4.350 0.000 0.000 0.190 186 E C 1.747 178.433 176.600 0.142 0.000 0.979 186 E CA 1.163 57.618 56.400 0.092 0.000 0.807 186 E CB -0.177 29.565 29.700 0.071 0.000 0.761 186 E HN 0.738 nan 8.360 nan 0.000 0.454 187 E N 0.596 120.903 120.200 0.177 0.000 2.058 187 E HA -0.172 4.178 4.350 0.000 0.000 0.194 187 E C 2.401 179.222 176.600 0.370 0.000 0.997 187 E CA 1.073 57.650 56.400 0.295 0.000 0.801 187 E CB -0.082 29.817 29.700 0.332 0.000 0.746 187 E HN 0.229 nan 8.360 nan 0.000 0.450 188 L N 1.034 122.395 121.223 0.229 0.000 2.017 188 L HA -0.215 4.125 4.340 0.000 0.000 0.208 188 L C 2.768 179.761 176.870 0.204 0.000 1.073 188 L CA 1.124 55.975 54.840 0.018 0.000 0.745 188 L CB -0.315 41.693 42.059 -0.085 0.000 0.894 188 L HN 0.165 nan 8.230 nan 0.000 0.432 189 E N 0.452 120.748 120.200 0.160 0.000 2.058 189 E HA -0.261 4.090 4.350 0.000 0.000 0.194 189 E C 2.142 178.920 176.600 0.296 0.000 0.997 189 E CA 1.566 58.083 56.400 0.196 0.000 0.801 189 E CB -0.027 29.755 29.700 0.136 0.000 0.746 189 E HN 0.440 nan 8.360 nan 0.000 0.450 190 A N 0.344 123.321 122.820 0.261 0.000 1.917 190 A HA -0.246 4.074 4.320 0.000 0.000 0.219 190 A C 2.090 179.818 177.584 0.241 0.000 1.182 190 A CA 2.122 54.299 52.037 0.234 0.000 0.633 190 A CB -1.022 18.091 19.000 0.188 0.000 0.819 190 A HN 0.453 nan 8.150 nan 0.000 0.448 191 H N -2.489 116.672 119.070 0.152 0.000 2.456 191 H HA -0.023 4.533 4.556 0.000 0.000 0.296 191 H C 0.855 176.084 175.328 -0.165 0.000 1.079 191 H CA 1.708 57.746 56.048 -0.017 0.000 1.322 191 H CB -0.122 29.537 29.762 -0.171 0.000 1.388 191 H HN 0.494 nan 8.280 nan 0.000 0.538 192 F N -1.804 118.211 119.950 0.109 0.000 2.682 192 F HA 0.111 4.638 4.527 0.001 0.000 0.308 192 F C 2.035 177.929 175.800 0.157 0.000 1.093 192 F CA -0.147 57.921 58.000 0.113 0.000 1.244 192 F CB 0.164 39.252 39.000 0.148 0.000 1.052 192 F HN 0.284 nan 8.300 nan 0.000 0.573 193 H N 0.102 119.289 119.070 0.194 0.000 2.457 193 H HA -0.101 4.456 4.556 0.001 0.000 0.297 193 H C 2.237 177.619 175.328 0.090 0.000 1.092 193 H CA 1.561 57.695 56.048 0.143 0.000 1.309 193 H CB -0.023 29.794 29.762 0.092 0.000 1.382 193 H HN 0.389 nan 8.280 nan 0.000 0.535 194 G N -0.856 108.034 108.800 0.149 0.000 2.484 194 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 194 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 194 G C 1.805 176.711 174.900 0.010 0.000 1.130 194 G CA 0.713 45.852 45.100 0.065 0.000 0.784 194 G HN 0.472 nan 8.290 nan 0.000 0.543 195 C N -0.313 118.999 119.300 0.019 0.000 2.533 195 C HA 0.586 5.046 4.460 0.000 0.000 0.272 195 C C 1.491 176.334 174.990 -0.245 0.000 1.371 195 C CA 0.088 59.046 59.018 -0.100 0.000 1.758 195 C CB -0.965 26.739 27.740 -0.060 0.000 1.972 195 C HN 0.733 nan 8.230 nan 0.000 0.522 196 G N -0.062 108.663 108.800 -0.125 0.000 2.368 196 G HA2 0.308 4.268 3.960 0.000 0.000 0.302 196 G HA3 0.308 4.268 3.960 0.000 0.000 0.302 196 G C -0.848 174.059 174.900 0.011 0.000 1.329 196 G CA -0.008 45.019 45.100 -0.121 0.000 0.935 196 G HN 0.316 nan 8.290 nan 0.000 0.590 197 S N -0.885 114.823 115.700 0.012 0.000 2.531 197 S HA 0.498 4.969 4.470 0.000 0.000 0.279 197 S C 0.314 175.009 174.600 0.159 0.000 1.305 197 S CA -0.221 57.994 58.200 0.024 0.000 1.058 197 S CB 0.718 63.922 63.200 0.006 0.000 0.899 197 S HN 1.362 nan 8.310 nan 0.000 0.493 198 V N 6.029 125.991 119.914 0.080 0.000 2.427 198 V HA 0.295 4.415 4.120 0.000 0.000 0.286 198 V C 0.873 176.954 176.094 -0.023 0.000 1.034 198 V CA -0.602 61.704 62.300 0.010 0.000 0.893 198 V CB 1.275 33.051 31.823 -0.079 0.000 0.982 198 V HN 1.054 nan 8.190 nan 0.000 0.452 199 N N 2.843 121.515 118.700 -0.047 0.000 2.349 199 N HA 0.145 4.885 4.740 0.000 0.000 0.180 199 N C 0.714 176.192 175.510 -0.054 0.000 1.024 199 N CA 0.172 53.201 53.050 -0.035 0.000 0.869 199 N CB 0.402 38.874 38.487 -0.025 0.000 1.022 199 N HN 0.548 nan 8.380 nan 0.000 0.433 200 R N 0.918 121.360 120.500 -0.095 0.000 2.535 200 R HA 0.386 4.726 4.340 0.000 0.000 0.274 200 R C -2.114 174.111 176.300 -0.124 0.000 1.090 200 R CA -0.325 55.723 56.100 -0.085 0.000 0.930 200 R CB 1.593 31.857 30.300 -0.061 0.000 1.223 200 R HN -0.195 nan 8.270 nan 0.000 0.441 201 V N 3.132 122.987 119.914 -0.100 0.000 2.459 201 V HA 0.530 4.651 4.120 0.000 0.000 0.295 201 V C -0.471 175.581 176.094 -0.071 0.000 1.029 201 V CA -0.445 61.786 62.300 -0.115 0.000 0.874 201 V CB 2.091 33.847 31.823 -0.110 0.000 0.985 201 V HN 0.827 nan 8.190 nan 0.000 0.438 202 T N 6.136 120.652 114.554 -0.065 0.000 2.840 202 T HA 0.626 4.976 4.350 0.000 0.000 0.287 202 T C -0.490 174.136 174.700 -0.123 0.000 0.991 202 T CA -0.154 61.922 62.100 -0.041 0.000 0.964 202 T CB 0.978 69.882 68.868 0.060 0.000 0.954 202 T HN 0.372 nan 8.240 nan 0.000 0.438 203 I N 4.143 124.632 120.570 -0.135 0.000 2.362 203 I HA 0.438 4.608 4.170 0.000 0.000 0.289 203 I C -1.017 174.955 176.117 -0.241 0.000 0.994 203 I CA -0.907 60.276 61.300 -0.196 0.000 1.158 203 I CB 1.355 39.293 38.000 -0.104 0.000 1.315 203 I HN 0.348 nan 8.210 nan 0.000 0.451 204 L N 7.025 127.968 121.223 -0.466 0.000 2.325 204 L HA 0.532 4.872 4.340 0.000 0.000 0.281 204 L C -0.627 175.999 176.870 -0.407 0.000 1.004 204 L CA -0.263 54.283 54.840 -0.490 0.000 0.823 204 L CB 1.724 43.275 42.059 -0.848 0.000 1.236 204 L HN 0.593 nan 8.230 nan 0.000 0.415 205 C N 2.372 121.578 119.300 -0.158 0.000 2.482 205 C HA 0.522 4.983 4.460 0.000 0.000 0.317 205 C C 0.579 175.460 174.990 -0.182 0.000 1.197 205 C CA -0.342 58.590 59.018 -0.143 0.000 1.432 205 C CB 1.154 28.843 27.740 -0.084 0.000 2.062 205 C HN 0.943 nan 8.230 nan 0.000 0.471 206 D N 1.960 122.209 120.400 -0.252 0.000 2.422 206 D HA 0.121 4.761 4.640 0.000 0.000 0.218 206 D C 0.049 176.096 176.300 -0.422 0.000 1.047 206 D CA 0.642 54.534 54.000 -0.181 0.000 0.885 206 D CB 0.480 41.283 40.800 0.004 0.000 1.035 206 D HN 0.579 nan 8.370 nan 0.000 0.502 207 K N 0.375 120.383 120.400 -0.653 0.000 2.221 207 K HA 0.420 4.740 4.320 0.000 0.000 0.258 207 K C -0.766 175.270 176.600 -0.941 0.000 0.944 207 K CA -0.565 55.385 56.287 -0.561 0.000 0.823 207 K CB 1.769 34.092 32.500 -0.296 0.000 1.113 207 K HN -0.196 nan 8.250 nan 0.000 0.431 208 F N 1.076 120.938 119.950 -0.146 0.000 2.679 208 F HA 0.183 4.710 4.527 -0.000 0.000 0.354 208 F C -0.232 175.449 175.800 -0.198 0.000 1.423 208 F CA -0.615 57.292 58.000 -0.153 0.000 1.141 208 F CB 0.840 39.896 39.000 0.093 0.000 1.168 208 F HN 0.381 nan 8.300 nan 0.000 0.530 209 S N -1.537 113.994 115.700 -0.282 0.000 2.558 209 S HA 0.593 5.063 4.470 0.000 0.000 0.277 209 S C 0.034 174.470 174.600 -0.274 0.000 1.143 209 S CA -0.444 57.637 58.200 -0.198 0.000 0.865 209 S CB 1.334 64.498 63.200 -0.062 0.000 1.102 209 S HN 1.104 nan 8.310 nan 0.000 0.454 210 G N 1.828 110.470 108.800 -0.263 0.000 2.212 210 G HA2 -0.116 3.844 3.960 0.000 0.000 0.255 210 G HA3 -0.116 3.844 3.960 0.000 0.000 0.255 210 G C 0.236 175.027 174.900 -0.180 0.000 1.062 210 G CA 0.238 45.207 45.100 -0.218 0.000 0.815 210 G HN 1.923 nan 8.290 nan 0.000 0.497 211 H N -2.165 116.846 119.070 -0.098 0.000 2.672 211 H HA -0.128 4.428 4.556 0.000 0.000 0.325 211 H C -1.296 173.950 175.328 -0.136 0.000 1.158 211 H CA 1.347 57.361 56.048 -0.055 0.000 1.134 211 H CB -1.608 28.164 29.762 0.016 0.000 1.553 211 H HN 0.714 nan 8.280 nan 0.000 0.419 212 P HA 0.289 nan 4.420 nan 0.000 0.279 212 P C 0.122 177.362 177.300 -0.101 0.000 1.276 212 P CA -0.473 62.493 63.100 -0.223 0.000 0.801 212 P CB 1.637 33.086 31.700 -0.419 0.000 1.127 213 K N -1.066 119.298 120.400 -0.060 0.000 2.340 213 K HA 0.815 5.135 4.320 0.000 0.000 0.244 213 K C 0.061 176.669 176.600 0.013 0.000 0.973 213 K CA -0.992 55.303 56.287 0.014 0.000 0.828 213 K CB 1.774 34.297 32.500 0.037 0.000 1.226 213 K HN 0.524 nan 8.250 nan 0.000 0.437 214 G N 0.646 109.482 108.800 0.059 0.000 3.259 214 G HA2 0.750 4.710 3.960 0.000 0.000 0.178 214 G HA3 0.750 4.710 3.960 0.000 0.000 0.178 214 G C -1.340 173.683 174.900 0.205 0.000 1.129 214 G CA -0.912 44.247 45.100 0.098 0.000 0.816 214 G HN 0.690 nan 8.290 nan 0.000 0.634 215 F N -2.342 117.531 119.950 -0.128 0.000 2.711 215 F HA 0.870 5.397 4.527 -0.001 0.000 0.313 215 F C -0.553 175.041 175.800 -0.342 0.000 1.141 215 F CA -1.262 56.575 58.000 -0.272 0.000 0.941 215 F CB 1.579 40.389 39.000 -0.316 0.000 1.349 215 F HN 0.895 nan 8.300 nan 0.000 0.464 216 A N 0.787 123.367 122.820 -0.399 0.000 2.486 216 A HA 0.764 5.084 4.320 0.000 0.000 0.300 216 A C -2.459 174.808 177.584 -0.527 0.000 1.048 216 A CA -0.674 51.099 52.037 -0.441 0.000 0.696 216 A CB 1.078 19.892 19.000 -0.309 0.000 1.278 216 A HN 0.703 nan 8.150 nan 0.000 0.405 217 Y N 0.662 120.875 120.300 -0.144 0.000 2.342 217 Y HA 0.630 5.181 4.550 0.001 0.000 0.334 217 Y C 0.062 175.809 175.900 -0.255 0.000 1.067 217 Y CA -0.693 57.331 58.100 -0.127 0.000 1.128 217 Y CB 1.606 40.044 38.460 -0.035 0.000 1.200 217 Y HN 0.479 nan 8.280 nan 0.000 0.464 218 I N 2.985 123.435 120.570 -0.201 0.000 2.382 218 I HA 0.223 4.393 4.170 0.000 0.000 0.286 218 I C -0.382 175.437 176.117 -0.497 0.000 1.002 218 I CA -0.580 60.434 61.300 -0.476 0.000 1.135 218 I CB 1.385 38.876 38.000 -0.849 0.000 1.288 218 I HN 0.565 nan 8.210 nan 0.000 0.448 219 E N 6.770 126.742 120.200 -0.381 0.000 2.115 219 E HA 0.353 4.704 4.350 0.000 0.000 0.282 219 E C -1.201 175.222 176.600 -0.294 0.000 0.987 219 E CA -0.552 55.693 56.400 -0.258 0.000 0.797 219 E CB 0.839 30.466 29.700 -0.121 0.000 1.086 219 E HN 0.277 nan 8.360 nan 0.000 0.397 220 F N 1.594 121.520 119.950 -0.040 0.000 2.380 220 F HA 0.153 4.681 4.527 0.000 0.000 0.321 220 F C 1.777 177.560 175.800 -0.028 0.000 1.103 220 F CA -0.380 57.598 58.000 -0.037 0.000 1.067 220 F CB 1.392 40.375 39.000 -0.029 0.000 1.265 220 F HN 0.441 nan 8.300 nan 0.000 0.517 221 S N -0.741 115.081 115.700 0.203 0.000 2.368 221 S HA -0.074 4.396 4.470 0.000 0.000 0.224 221 S C -0.197 174.451 174.600 0.080 0.000 1.029 221 S CA 1.023 59.281 58.200 0.097 0.000 0.988 221 S CB -0.185 63.053 63.200 0.064 0.000 0.838 221 S HN 0.479 nan 8.310 nan 0.000 0.462 222 D N 0.275 120.724 120.400 0.082 0.000 2.505 222 D HA 0.213 4.854 4.640 0.000 0.000 0.249 222 D C 0.635 176.949 176.300 0.024 0.000 1.082 222 D CA -0.525 53.494 54.000 0.031 0.000 0.839 222 D CB 1.467 42.263 40.800 -0.007 0.000 1.317 222 D HN -0.011 nan 8.370 nan 0.000 0.497 223 K N 2.696 123.111 120.400 0.026 0.000 2.211 223 K HA -0.228 4.092 4.320 0.000 0.000 0.204 223 K C 1.059 177.648 176.600 -0.018 0.000 1.047 223 K CA 1.261 57.562 56.287 0.023 0.000 0.935 223 K CB -0.355 32.159 32.500 0.022 0.000 0.728 223 K HN 0.667 nan 8.250 nan 0.000 0.452 224 E N 1.179 121.352 120.200 -0.044 0.000 2.160 224 E HA -0.144 4.206 4.350 0.000 0.000 0.195 224 E C 1.691 178.208 176.600 -0.138 0.000 0.991 224 E CA 1.479 57.837 56.400 -0.070 0.000 0.810 224 E CB -0.326 29.337 29.700 -0.063 0.000 0.742 224 E HN 0.228 nan 8.360 nan 0.000 0.466 225 S N 0.573 116.128 115.700 -0.241 0.000 2.402 225 S HA -0.098 4.372 4.470 0.000 0.000 0.229 225 S C 2.079 176.343 174.600 -0.560 0.000 1.021 225 S CA 0.934 58.811 58.200 -0.538 0.000 0.974 225 S CB -0.178 62.453 63.200 -0.949 0.000 0.800 225 S HN 0.163 nan 8.310 nan 0.000 0.484 226 V N 2.182 121.950 119.914 -0.243 0.000 2.252 226 V HA -0.273 3.847 4.120 0.000 0.000 0.249 226 V C 2.511 178.606 176.094 0.003 0.000 1.056 226 V CA 1.888 64.199 62.300 0.018 0.000 1.022 226 V CB -0.585 31.303 31.823 0.109 0.000 0.641 226 V HN 0.421 nan 8.190 nan 0.000 0.445 227 R N -0.308 120.177 120.500 -0.025 0.000 2.105 227 R HA -0.159 4.181 4.340 0.000 0.000 0.239 227 R C 2.338 178.626 176.300 -0.020 0.000 1.135 227 R CA 1.999 58.094 56.100 -0.009 0.000 0.967 227 R CB -0.779 29.511 30.300 -0.016 0.000 0.861 227 R HN 0.661 nan 8.270 nan 0.000 0.442 228 T N 0.446 114.956 114.554 -0.073 0.000 2.708 228 T HA -0.172 4.178 4.350 0.000 0.000 0.266 228 T C 2.105 176.792 174.700 -0.022 0.000 1.037 228 T CA 1.712 63.769 62.100 -0.071 0.000 1.146 228 T CB -0.385 68.404 68.868 -0.132 0.000 0.865 228 T HN 0.386 nan 8.240 nan 0.000 0.435 229 S N 2.857 118.557 115.700 0.001 0.000 2.382 229 S HA -0.036 4.434 4.470 0.000 0.000 0.228 229 S C 2.096 176.820 174.600 0.207 0.000 1.027 229 S CA 0.793 59.113 58.200 0.201 0.000 0.991 229 S CB -1.151 62.323 63.200 0.457 0.000 0.823 229 S HN 0.440 nan 8.310 nan 0.000 0.469 230 L N 1.470 122.783 121.223 0.149 0.000 2.211 230 L HA -0.236 4.104 4.340 0.000 0.000 0.216 230 L C 3.024 179.947 176.870 0.089 0.000 1.092 230 L CA 1.244 56.157 54.840 0.123 0.000 0.767 230 L CB -0.989 41.122 42.059 0.086 0.000 0.894 230 L HN 0.519 nan 8.230 nan 0.000 0.437 231 A N -0.211 122.644 122.820 0.058 0.000 2.015 231 A HA -0.091 4.230 4.320 0.000 0.000 0.219 231 A C 2.090 179.688 177.584 0.022 0.000 1.163 231 A CA 1.101 53.155 52.037 0.028 0.000 0.646 231 A CB -0.432 18.570 19.000 0.002 0.000 0.806 231 A HN 0.441 nan 8.150 nan 0.000 0.448 232 L N -0.091 121.150 121.223 0.030 0.000 2.591 232 L HA 0.044 4.384 4.340 0.000 0.000 0.228 232 L C 0.457 177.371 176.870 0.074 0.000 1.133 232 L CA -0.330 54.503 54.840 -0.011 0.000 0.880 232 L CB -0.454 41.496 42.059 -0.180 0.000 1.033 232 L HN 0.293 nan 8.230 nan 0.000 0.450 233 D N 0.984 121.446 120.400 0.103 0.000 2.506 233 D HA -0.111 4.529 4.640 0.000 0.000 0.234 233 D C 0.869 177.219 176.300 0.083 0.000 1.143 233 D CA 0.734 54.799 54.000 0.109 0.000 0.871 233 D CB 0.518 41.377 40.800 0.098 0.000 1.190 233 D HN 0.191 nan 8.370 nan 0.000 0.459 234 E N -0.270 119.981 120.200 0.085 0.000 3.680 234 E HA -0.258 4.092 4.350 0.000 0.000 0.309 234 E C -0.252 176.392 176.600 0.073 0.000 0.793 234 E CA 0.903 57.346 56.400 0.070 0.000 1.083 234 E CB -1.433 28.299 29.700 0.053 0.000 1.548 234 E HN 0.592 nan 8.360 nan 0.000 0.456 235 S N 0.136 115.891 115.700 0.092 0.000 2.584 235 S HA 0.311 4.782 4.470 0.000 0.000 0.270 235 S C 0.306 174.992 174.600 0.143 0.000 1.346 235 S CA -0.832 57.436 58.200 0.113 0.000 1.018 235 S CB 1.490 64.766 63.200 0.127 0.000 0.899 235 S HN 0.238 nan 8.310 nan 0.000 0.542 236 L N 2.437 123.748 121.223 0.147 0.000 2.276 236 L HA 0.581 4.921 4.340 0.000 0.000 0.286 236 L C -1.237 175.733 176.870 0.165 0.000 1.061 236 L CA -0.320 54.592 54.840 0.119 0.000 0.807 236 L CB 0.657 42.760 42.059 0.072 0.000 1.177 236 L HN 0.898 nan 8.230 nan 0.000 0.429 237 F N 5.378 125.260 119.950 -0.114 0.000 2.585 237 F HA 0.431 4.958 4.527 0.001 0.000 0.319 237 F C 0.531 176.255 175.800 -0.126 0.000 1.165 237 F CA -0.754 57.099 58.000 -0.246 0.000 0.949 237 F CB 0.720 39.395 39.000 -0.542 0.000 1.218 237 F HN 0.631 nan 8.300 nan 0.000 0.453 238 R N 4.336 124.454 120.500 -0.636 0.000 3.225 238 R HA -0.197 4.143 4.340 0.000 0.000 0.245 238 R C 0.985 177.156 176.300 -0.216 0.000 0.928 238 R CA 0.973 56.787 56.100 -0.476 0.000 0.632 238 R CB -1.785 28.135 30.300 -0.634 0.000 1.038 238 R HN 1.522 nan 8.270 nan 0.000 0.461 239 G N -0.397 108.321 108.800 -0.136 0.000 2.148 239 G HA2 -0.371 3.589 3.960 0.000 0.000 0.254 239 G HA3 -0.371 3.589 3.960 0.000 0.000 0.254 239 G C 0.016 174.893 174.900 -0.039 0.000 0.981 239 G CA 0.692 45.745 45.100 -0.078 0.000 0.670 239 G HN 0.503 nan 8.290 nan 0.000 0.528 240 R N -0.461 120.029 120.500 -0.016 0.000 2.673 240 R HA 0.472 4.812 4.340 0.000 0.000 0.281 240 R C -0.479 175.854 176.300 0.054 0.000 0.991 240 R CA -0.892 55.222 56.100 0.023 0.000 0.896 240 R CB 1.316 31.640 30.300 0.039 0.000 1.201 240 R HN 0.258 nan 8.270 nan 0.000 0.457 241 Q N 3.217 123.048 119.800 0.053 0.000 2.323 241 Q HA 0.223 4.563 4.340 0.000 0.000 0.257 241 Q C 0.279 176.325 176.000 0.077 0.000 1.022 241 Q CA -0.119 55.723 55.803 0.066 0.000 0.919 241 Q CB 0.733 29.502 28.738 0.052 0.000 1.220 241 Q HN 0.480 nan 8.270 nan 0.000 0.427 242 I N -0.564 120.063 120.570 0.096 0.000 2.662 242 I HA 0.377 4.548 4.170 0.000 0.000 0.291 242 I C -0.172 176.002 176.117 0.093 0.000 1.046 242 I CA -0.692 60.662 61.300 0.091 0.000 1.361 242 I CB 0.796 38.851 38.000 0.091 0.000 1.429 242 I HN 0.330 nan 8.210 nan 0.000 0.558 243 K N 4.799 125.249 120.400 0.083 0.000 2.240 243 K HA 0.592 4.912 4.320 0.000 0.000 0.271 243 K C -1.676 175.004 176.600 0.132 0.000 1.018 243 K CA -0.575 55.780 56.287 0.114 0.000 0.874 243 K CB 1.562 34.147 32.500 0.142 0.000 1.098 243 K HN 0.647 nan 8.250 nan 0.000 0.458 244 V N 7.119 127.130 119.914 0.162 0.000 2.487 244 V HA 0.511 4.632 4.120 0.000 0.000 0.298 244 V C -0.293 175.917 176.094 0.194 0.000 1.028 244 V CA -0.669 61.746 62.300 0.191 0.000 0.860 244 V CB 1.160 33.133 31.823 0.250 0.000 0.991 244 V HN 0.804 nan 8.190 nan 0.000 0.427 245 I N 2.812 123.521 120.570 0.232 0.000 3.095 245 I HA 0.738 4.908 4.170 0.000 0.000 0.310 245 I C -3.000 173.236 176.117 0.197 0.000 1.196 245 I CA -2.938 58.476 61.300 0.190 0.000 0.985 245 I CB 2.661 40.758 38.000 0.162 0.000 1.250 245 I HN 0.317 nan 8.210 nan 0.000 0.446 246 P HA 0.106 nan 4.420 nan 0.000 0.271 246 P C -0.978 176.408 177.300 0.142 0.000 1.216 246 P CA -0.229 62.952 63.100 0.136 0.000 0.776 246 P CB 0.503 32.257 31.700 0.090 0.000 0.881 247 K N 3.212 123.708 120.400 0.160 0.000 2.524 247 K HA -0.043 4.277 4.320 0.000 0.000 0.279 247 K C 0.491 177.122 176.600 0.052 0.000 0.993 247 K CA 0.357 56.731 56.287 0.146 0.000 1.030 247 K CB 0.293 32.835 32.500 0.070 0.000 0.891 247 K HN 0.350 nan 8.250 nan 0.000 0.488 248 R N 0.000 120.512 120.500 0.020 0.000 2.786 248 R HA 0.000 4.340 4.340 0.000 0.000 0.208 248 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 248 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535