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_D DATA FIRST_RESID 169 DATA SEQUENCE ADARSIYVGN VDYGATAEEL EAHFHGCGSV NRVTILCDKF SGHPKGFAYI DATA SEQUENCE EFSDKESVRT SLALDESLFR GRQIKVIPK 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 0.000 177.555 177.584 -0.048 0.000 1.274 169 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 169 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 170 D N 1.138 121.506 120.400 -0.053 0.000 2.333 170 D HA 0.248 4.887 4.640 -0.001 0.000 0.208 170 D C 1.851 178.140 176.300 -0.018 0.000 0.984 170 D CA 1.075 55.038 54.000 -0.061 0.000 0.873 170 D CB 0.040 40.796 40.800 -0.073 0.000 0.935 170 D HN 0.503 nan 8.370 nan 0.000 0.521 171 A N 1.000 123.817 122.820 -0.004 0.000 2.015 171 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 171 A C 1.961 179.571 177.584 0.044 0.000 1.163 171 A CA 0.881 52.927 52.037 0.016 0.000 0.646 171 A CB -0.163 18.843 19.000 0.011 0.000 0.806 171 A HN 0.084 nan 8.150 nan 0.000 0.448 172 R N -0.731 119.799 120.500 0.049 0.000 2.432 172 R HA 0.270 4.609 4.340 -0.001 0.000 0.260 172 R C -0.314 176.061 176.300 0.125 0.000 0.935 172 R CA -0.005 56.161 56.100 0.109 0.000 1.080 172 R CB 0.538 30.894 30.300 0.093 0.000 1.155 172 R HN 0.256 nan 8.270 nan 0.000 0.531 173 S N 1.302 117.028 115.700 0.043 0.000 2.565 173 S HA 0.512 4.981 4.470 -0.001 0.000 0.290 173 S C -0.090 174.542 174.600 0.053 0.000 1.150 173 S CA -0.771 57.414 58.200 -0.025 0.000 1.058 173 S CB 1.313 64.466 63.200 -0.078 0.000 1.032 173 S HN 0.199 nan 8.310 nan 0.000 0.510 174 I N 0.742 121.318 120.570 0.011 0.000 2.562 174 I HA 0.575 4.744 4.170 -0.001 0.000 0.301 174 I C -0.691 175.559 176.117 0.222 0.000 1.003 174 I CA -1.203 60.161 61.300 0.107 0.000 1.127 174 I CB 1.042 39.077 38.000 0.058 0.000 1.304 174 I HN 0.646 nan 8.210 nan 0.000 0.446 175 Y N 5.225 125.624 120.300 0.165 0.000 2.319 175 Y HA 0.596 5.146 4.550 -0.002 0.000 0.328 175 Y C -0.914 174.994 175.900 0.013 0.000 1.133 175 Y CA -0.452 57.721 58.100 0.122 0.000 1.265 175 Y CB 1.331 39.863 38.460 0.121 0.000 1.218 175 Y HN 0.435 nan 8.280 nan 0.000 0.508 176 V N 7.484 127.063 119.914 -0.559 0.000 2.304 176 V HA 0.397 4.516 4.120 -0.001 0.000 0.278 176 V C 0.575 176.298 176.094 -0.618 0.000 1.018 176 V CA -0.431 61.633 62.300 -0.395 0.000 0.814 176 V CB 0.667 32.356 31.823 -0.222 0.000 1.021 176 V HN 1.067 nan 8.190 nan 0.000 0.440 177 G N 2.852 111.332 108.800 -0.534 0.000 2.569 177 G HA2 0.369 4.328 3.960 -0.001 0.000 0.249 177 G HA3 0.369 4.328 3.960 -0.001 0.000 0.249 177 G C 0.319 175.186 174.900 -0.055 0.000 1.216 177 G CA -0.080 44.856 45.100 -0.274 0.000 0.845 177 G HN 0.966 nan 8.290 nan 0.000 0.568 178 N N -1.393 117.310 118.700 0.006 0.000 2.699 178 N HA -0.187 4.552 4.740 -0.001 0.000 0.257 178 N C -0.815 174.706 175.510 0.019 0.000 1.077 178 N CA 0.613 53.676 53.050 0.022 0.000 0.702 178 N CB -0.864 37.642 38.487 0.033 0.000 0.886 178 N HN 0.399 nan 8.380 nan 0.000 0.549 179 V N 1.817 121.733 119.914 0.004 0.000 2.448 179 V HA 0.351 4.471 4.120 -0.001 0.000 0.295 179 V C 0.437 176.489 176.094 -0.070 0.000 1.025 179 V CA -0.679 61.629 62.300 0.013 0.000 0.859 179 V CB 1.647 33.488 31.823 0.031 0.000 0.988 179 V HN 0.476 nan 8.190 nan 0.000 0.431 180 D N 4.143 124.450 120.400 -0.154 0.000 2.447 180 D HA 0.031 4.670 4.640 -0.001 0.000 0.265 180 D C 0.398 176.541 176.300 -0.262 0.000 1.250 180 D CA -0.234 53.554 54.000 -0.355 0.000 1.046 180 D CB 0.814 41.294 40.800 -0.535 0.000 1.095 180 D HN 0.568 nan 8.370 nan 0.000 0.555 181 Y N -3.212 117.081 120.300 -0.012 0.000 2.470 181 Y HA 0.503 5.052 4.550 -0.002 0.000 0.284 181 Y C 1.566 177.486 175.900 0.034 0.000 1.188 181 Y CA -0.549 57.570 58.100 0.031 0.000 1.269 181 Y CB -0.276 38.222 38.460 0.062 0.000 1.094 181 Y HN 0.398 nan 8.280 nan 0.000 0.518 182 G N -0.117 108.713 108.800 0.051 0.000 3.228 182 G HA2 0.403 4.362 3.960 -0.001 0.000 0.245 182 G HA3 0.403 4.362 3.960 -0.001 0.000 0.245 182 G C 0.319 175.217 174.900 -0.004 0.000 1.051 182 G CA 0.043 45.177 45.100 0.056 0.000 0.809 182 G HN 0.502 nan 8.290 nan 0.000 0.531 183 A N 1.499 124.313 122.820 -0.011 0.000 2.524 183 A HA 0.532 4.851 4.320 -0.001 0.000 0.250 183 A C 0.850 178.500 177.584 0.110 0.000 1.078 183 A CA 0.589 52.676 52.037 0.083 0.000 0.761 183 A CB -0.175 18.936 19.000 0.184 0.000 1.012 183 A HN 0.535 nan 8.150 nan 0.000 0.500 184 T N -0.376 114.257 114.554 0.132 0.000 2.918 184 T HA 0.610 4.959 4.350 -0.001 0.000 0.286 184 T C 1.141 175.908 174.700 0.110 0.000 1.026 184 T CA -0.147 62.013 62.100 0.100 0.000 1.031 184 T CB 1.702 70.616 68.868 0.078 0.000 1.046 184 T HN 1.133 nan 8.240 nan 0.000 0.479 185 A N 1.155 124.016 122.820 0.069 0.000 1.940 185 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 185 A C 2.238 179.862 177.584 0.067 0.000 1.176 185 A CA 1.567 53.635 52.037 0.053 0.000 0.631 185 A CB -1.004 18.015 19.000 0.030 0.000 0.814 185 A HN 0.969 nan 8.150 nan 0.000 0.446 186 E N -0.047 120.194 120.200 0.069 0.000 2.119 186 E HA -0.284 4.065 4.350 -0.001 0.000 0.221 186 E C 1.862 178.524 176.600 0.104 0.000 1.062 186 E CA 2.286 58.730 56.400 0.074 0.000 0.894 186 E CB -0.337 29.403 29.700 0.066 0.000 0.785 186 E HN 0.842 nan 8.360 nan 0.000 0.472 187 E N -0.090 120.200 120.200 0.151 0.000 2.299 187 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 187 E C 2.359 179.093 176.600 0.224 0.000 0.998 187 E CA 0.074 56.612 56.400 0.230 0.000 0.851 187 E CB 0.046 29.946 29.700 0.334 0.000 0.795 187 E HN 0.202 nan 8.360 nan 0.000 0.492 188 L N 1.221 122.520 121.223 0.126 0.000 2.072 188 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 188 L C 2.743 179.691 176.870 0.129 0.000 1.079 188 L CA 0.986 55.799 54.840 -0.044 0.000 0.752 188 L CB -0.143 41.877 42.059 -0.065 0.000 0.906 188 L HN 0.165 nan 8.230 nan 0.000 0.436 189 E N 0.598 120.875 120.200 0.128 0.000 2.023 189 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 189 E C 2.098 178.848 176.600 0.250 0.000 1.003 189 E CA 1.691 58.201 56.400 0.184 0.000 0.809 189 E CB -0.047 29.741 29.700 0.147 0.000 0.755 189 E HN 0.438 nan 8.360 nan 0.000 0.449 190 A N 0.465 123.395 122.820 0.182 0.000 1.927 190 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 190 A C 2.076 179.752 177.584 0.154 0.000 1.185 190 A CA 2.258 54.383 52.037 0.147 0.000 0.639 190 A CB -1.101 17.959 19.000 0.099 0.000 0.820 190 A HN 0.517 nan 8.150 nan 0.000 0.451 191 H N -2.596 116.491 119.070 0.027 0.000 2.491 191 H HA 0.017 4.572 4.556 -0.002 0.000 0.290 191 H C 0.707 175.842 175.328 -0.322 0.000 1.050 191 H CA 1.506 57.456 56.048 -0.163 0.000 1.309 191 H CB -0.099 29.442 29.762 -0.369 0.000 1.392 191 H HN 0.502 nan 8.280 nan 0.000 0.554 192 F N -2.360 117.625 119.950 0.057 0.000 2.688 192 F HA 0.154 4.681 4.527 -0.000 0.000 0.310 192 F C 1.715 177.599 175.800 0.140 0.000 1.098 192 F CA -0.115 57.941 58.000 0.092 0.000 1.228 192 F CB 0.114 39.235 39.000 0.202 0.000 1.042 192 F HN 0.207 nan 8.300 nan 0.000 0.557 193 H N 0.400 119.570 119.070 0.167 0.000 2.422 193 H HA -0.104 4.451 4.556 -0.001 0.000 0.298 193 H C 2.456 177.829 175.328 0.075 0.000 1.098 193 H CA 1.885 58.007 56.048 0.124 0.000 1.315 193 H CB -0.218 29.589 29.762 0.076 0.000 1.382 193 H HN 0.280 nan 8.280 nan 0.000 0.523 194 G N -0.856 108.001 108.800 0.096 0.000 2.462 194 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 194 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 194 G C 1.587 176.462 174.900 -0.043 0.000 1.121 194 G CA 1.014 46.120 45.100 0.010 0.000 0.758 194 G HN 0.568 nan 8.290 nan 0.000 0.559 195 C N -0.054 119.228 119.300 -0.030 0.000 2.539 195 C HA 0.581 5.040 4.460 -0.001 0.000 0.268 195 C C 1.466 176.327 174.990 -0.215 0.000 1.395 195 C CA -0.234 58.712 59.018 -0.121 0.000 1.757 195 C CB -1.337 26.325 27.740 -0.131 0.000 1.851 195 C HN 0.838 nan 8.230 nan 0.000 0.545 196 G N -0.041 108.669 108.800 -0.150 0.000 2.357 196 G HA2 0.190 4.149 3.960 -0.001 0.000 0.643 196 G HA3 0.190 4.149 3.960 -0.001 0.000 0.643 196 G C -0.527 174.345 174.900 -0.048 0.000 1.358 196 G CA -0.229 44.785 45.100 -0.143 0.000 0.986 196 G HN 0.199 nan 8.290 nan 0.000 0.620 197 S N -1.128 114.549 115.700 -0.038 0.000 2.702 197 S HA 0.281 4.750 4.470 -0.001 0.000 0.314 197 S C 0.667 175.370 174.600 0.171 0.000 1.244 197 S CA 0.331 58.547 58.200 0.028 0.000 1.058 197 S CB -0.142 63.072 63.200 0.023 0.000 0.783 197 S HN 1.421 nan 8.310 nan 0.000 0.503 198 V N 6.472 126.470 119.914 0.140 0.000 2.483 198 V HA 0.287 4.406 4.120 -0.001 0.000 0.295 198 V C 0.908 177.027 176.094 0.041 0.000 1.035 198 V CA -0.585 61.778 62.300 0.104 0.000 0.896 198 V CB 1.716 33.579 31.823 0.067 0.000 0.986 198 V HN 0.992 nan 8.190 nan 0.000 0.447 199 N N 2.454 121.153 118.700 -0.001 0.000 2.368 199 N HA 0.156 4.895 4.740 -0.001 0.000 0.178 199 N C 0.675 176.172 175.510 -0.023 0.000 1.021 199 N CA 0.120 53.167 53.050 -0.005 0.000 0.875 199 N CB 0.437 38.920 38.487 -0.006 0.000 1.020 199 N HN 0.586 nan 8.380 nan 0.000 0.433 200 R N 0.854 121.318 120.500 -0.060 0.000 2.548 200 R HA 0.377 4.716 4.340 -0.001 0.000 0.280 200 R C -2.088 174.162 176.300 -0.084 0.000 1.061 200 R CA -0.380 55.688 56.100 -0.052 0.000 0.915 200 R CB 1.506 31.782 30.300 -0.041 0.000 1.210 200 R HN -0.213 nan 8.270 nan 0.000 0.442 201 V N 3.245 123.125 119.914 -0.056 0.000 2.435 201 V HA 0.476 4.595 4.120 -0.001 0.000 0.290 201 V C -0.405 175.672 176.094 -0.029 0.000 1.030 201 V CA -0.421 61.840 62.300 -0.064 0.000 0.881 201 V CB 1.942 33.734 31.823 -0.052 0.000 0.983 201 V HN 0.841 nan 8.190 nan 0.000 0.445 202 T N 6.289 120.835 114.554 -0.014 0.000 2.815 202 T HA 0.633 4.982 4.350 -0.001 0.000 0.289 202 T C -0.376 174.280 174.700 -0.074 0.000 1.000 202 T CA -0.149 61.954 62.100 0.005 0.000 0.958 202 T CB 0.909 69.845 68.868 0.113 0.000 0.944 202 T HN 0.364 nan 8.240 nan 0.000 0.442 203 I N 4.015 124.530 120.570 -0.092 0.000 2.354 203 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 203 I C -0.894 175.098 176.117 -0.208 0.000 0.989 203 I CA -0.919 60.287 61.300 -0.157 0.000 1.188 203 I CB 1.319 39.278 38.000 -0.069 0.000 1.342 203 I HN 0.339 nan 8.210 nan 0.000 0.457 204 L N 6.512 127.480 121.223 -0.425 0.000 2.346 204 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 204 L C -0.926 175.731 176.870 -0.355 0.000 1.006 204 L CA -0.166 54.409 54.840 -0.442 0.000 0.817 204 L CB 1.767 43.353 42.059 -0.787 0.000 1.272 204 L HN 0.564 nan 8.230 nan 0.000 0.421 205 C N 0.943 120.177 119.300 -0.110 0.000 2.535 205 C HA 0.391 4.851 4.460 -0.001 0.000 0.319 205 C C 0.394 175.318 174.990 -0.111 0.000 1.171 205 C CA -0.718 58.257 59.018 -0.071 0.000 1.394 205 C CB 1.778 29.556 27.740 0.064 0.000 1.990 205 C HN 0.825 nan 8.230 nan 0.000 0.466 206 D N 0.832 121.093 120.400 -0.233 0.000 2.398 206 D HA 0.108 4.747 4.640 -0.001 0.000 0.210 206 D C 0.314 176.262 176.300 -0.587 0.000 1.094 206 D CA 0.469 54.315 54.000 -0.256 0.000 0.839 206 D CB 0.557 41.328 40.800 -0.048 0.000 0.963 206 D HN 0.427 nan 8.370 nan 0.000 0.506 207 K N 0.251 120.139 120.400 -0.854 0.000 2.464 207 K HA 0.349 4.668 4.320 -0.001 0.000 0.253 207 K C -0.627 175.360 176.600 -1.022 0.000 0.933 207 K CA -0.647 55.164 56.287 -0.793 0.000 0.801 207 K CB 1.858 34.233 32.500 -0.209 0.000 1.271 207 K HN -0.190 nan 8.250 nan 0.000 0.430 208 F N -0.252 119.625 119.950 -0.122 0.000 2.815 208 F HA 0.168 4.694 4.527 -0.002 0.000 0.323 208 F C 0.477 175.801 175.800 -0.793 0.000 1.151 208 F CA -0.484 57.292 58.000 -0.374 0.000 1.191 208 F CB 0.720 39.610 39.000 -0.183 0.000 1.069 208 F HN 0.456 nan 8.300 nan 0.000 0.514 209 S N -1.583 113.687 115.700 -0.716 0.000 2.645 209 S HA 0.677 5.146 4.470 -0.001 0.000 0.268 209 S C -0.093 174.407 174.600 -0.168 0.000 1.110 209 S CA -0.459 57.375 58.200 -0.610 0.000 0.823 209 S CB 1.052 64.086 63.200 -0.277 0.000 1.091 209 S HN 1.225 nan 8.310 nan 0.000 0.466 210 G N 1.048 109.829 108.800 -0.032 0.000 2.569 210 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.259 210 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.259 210 G C -0.532 174.419 174.900 0.085 0.000 1.263 210 G CA 0.084 45.170 45.100 -0.023 0.000 0.928 210 G HN 1.352 nan 8.290 nan 0.000 0.572 211 H N 2.431 121.560 119.070 0.100 0.000 3.004 211 H HA 0.297 4.852 4.556 -0.001 0.000 0.316 211 H C -1.471 173.923 175.328 0.109 0.000 1.014 211 H CA 0.201 56.294 56.048 0.075 0.000 1.454 211 H CB 0.655 30.436 29.762 0.031 0.000 1.472 211 H HN 0.432 nan 8.280 nan 0.000 0.571 212 P HA 0.263 nan 4.420 nan 0.000 0.279 212 P C -0.532 176.793 177.300 0.040 0.000 1.252 212 P CA -0.650 62.509 63.100 0.100 0.000 0.811 212 P CB 1.627 33.187 31.700 -0.234 0.000 1.035 213 K N 0.621 121.027 120.400 0.009 0.000 2.615 213 K HA 0.625 4.944 4.320 -0.001 0.000 0.249 213 K C -1.137 175.466 176.600 0.006 0.000 0.977 213 K CA -0.399 55.895 56.287 0.011 0.000 0.833 213 K CB 0.956 33.458 32.500 0.004 0.000 1.208 213 K HN 0.872 nan 8.250 nan 0.000 0.443 214 G N 2.773 111.615 108.800 0.070 0.000 2.325 214 G HA2 0.445 4.404 3.960 -0.001 0.000 0.297 214 G HA3 0.445 4.404 3.960 -0.001 0.000 0.297 214 G C -1.714 173.263 174.900 0.128 0.000 1.448 214 G CA -0.790 44.340 45.100 0.049 0.000 0.838 214 G HN 0.512 nan 8.290 nan 0.000 0.579 215 F N -1.961 117.885 119.950 -0.174 0.000 3.016 215 F HA 0.972 5.497 4.527 -0.002 0.000 0.324 215 F C -0.084 175.503 175.800 -0.355 0.000 1.196 215 F CA -1.035 56.756 58.000 -0.349 0.000 0.929 215 F CB 1.229 39.896 39.000 -0.555 0.000 1.440 215 F HN 1.402 nan 8.300 nan 0.000 0.505 216 A N -0.259 122.343 122.820 -0.363 0.000 2.594 216 A HA 0.791 5.110 4.320 -0.001 0.000 0.291 216 A C -2.531 174.782 177.584 -0.452 0.000 1.105 216 A CA -0.736 51.071 52.037 -0.384 0.000 0.694 216 A CB 1.196 20.056 19.000 -0.233 0.000 1.291 216 A HN 0.703 nan 8.150 nan 0.000 0.410 217 Y N 0.471 120.722 120.300 -0.082 0.000 2.393 217 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 217 Y C 0.026 175.786 175.900 -0.232 0.000 0.988 217 Y CA -1.051 56.989 58.100 -0.099 0.000 1.078 217 Y CB 1.738 40.184 38.460 -0.023 0.000 1.203 217 Y HN 0.408 nan 8.280 nan 0.000 0.453 218 I N 2.801 123.252 120.570 -0.199 0.000 2.382 218 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 218 I C -0.240 175.532 176.117 -0.576 0.000 1.002 218 I CA -0.800 60.204 61.300 -0.493 0.000 1.135 218 I CB 1.641 39.115 38.000 -0.876 0.000 1.288 218 I HN 0.674 nan 8.210 nan 0.000 0.448 219 E N 6.810 126.750 120.200 -0.432 0.000 2.055 219 E HA 0.391 4.740 4.350 -0.001 0.000 0.274 219 E C -1.161 175.250 176.600 -0.315 0.000 0.949 219 E CA -0.504 55.710 56.400 -0.309 0.000 0.775 219 E CB 0.807 30.421 29.700 -0.142 0.000 1.097 219 E HN 0.273 nan 8.360 nan 0.000 0.404 220 F N 1.539 121.467 119.950 -0.037 0.000 2.375 220 F HA 0.122 4.648 4.527 -0.002 0.000 0.313 220 F C 1.853 177.640 175.800 -0.023 0.000 1.176 220 F CA -0.355 57.627 58.000 -0.031 0.000 1.142 220 F CB 0.880 39.861 39.000 -0.031 0.000 1.275 220 F HN 0.419 nan 8.300 nan 0.000 0.544 221 S N -1.164 114.660 115.700 0.206 0.000 2.395 221 S HA -0.017 4.452 4.470 -0.001 0.000 0.225 221 S C -0.148 174.498 174.600 0.077 0.000 1.027 221 S CA 0.679 58.938 58.200 0.099 0.000 0.965 221 S CB -0.170 63.071 63.200 0.067 0.000 0.812 221 S HN 0.486 nan 8.310 nan 0.000 0.482 222 D N -0.025 120.420 120.400 0.076 0.000 2.340 222 D HA 0.357 4.996 4.640 -0.001 0.000 0.240 222 D C 0.477 176.800 176.300 0.038 0.000 1.001 222 D CA -0.521 53.500 54.000 0.034 0.000 0.888 222 D CB 1.208 42.005 40.800 -0.005 0.000 1.310 222 D HN -0.120 nan 8.370 nan 0.000 0.474 223 K N 0.550 120.964 120.400 0.023 0.000 2.032 223 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 223 K C 1.425 178.014 176.600 -0.018 0.000 1.048 223 K CA 1.155 57.456 56.287 0.023 0.000 0.927 223 K CB 0.144 32.652 32.500 0.014 0.000 0.712 223 K HN 0.447 nan 8.250 nan 0.000 0.441 224 E N 0.640 120.813 120.200 -0.045 0.000 2.108 224 E HA -0.234 4.116 4.350 -0.001 0.000 0.203 224 E C 1.975 178.486 176.600 -0.148 0.000 1.022 224 E CA 1.733 58.088 56.400 -0.076 0.000 0.823 224 E CB -0.171 29.486 29.700 -0.072 0.000 0.744 224 E HN 0.192 nan 8.360 nan 0.000 0.456 225 S N 0.260 115.807 115.700 -0.254 0.000 2.465 225 S HA -0.121 4.348 4.470 -0.001 0.000 0.241 225 S C 2.016 176.237 174.600 -0.630 0.000 1.000 225 S CA 0.710 58.557 58.200 -0.589 0.000 0.964 225 S CB -0.081 62.524 63.200 -0.992 0.000 0.763 225 S HN 0.080 nan 8.310 nan 0.000 0.512 226 V N 1.820 121.604 119.914 -0.217 0.000 2.255 226 V HA -0.139 3.981 4.120 -0.001 0.000 0.243 226 V C 2.407 178.502 176.094 0.002 0.000 1.038 226 V CA 1.498 63.806 62.300 0.013 0.000 1.008 226 V CB -0.593 31.296 31.823 0.110 0.000 0.645 226 V HN 0.363 nan 8.190 nan 0.000 0.449 227 R N 0.106 120.596 120.500 -0.016 0.000 2.113 227 R HA -0.208 4.131 4.340 -0.001 0.000 0.244 227 R C 2.369 178.659 176.300 -0.016 0.000 1.142 227 R CA 2.223 58.318 56.100 -0.007 0.000 0.953 227 R CB -1.018 29.272 30.300 -0.017 0.000 0.860 227 R HN 0.565 nan 8.270 nan 0.000 0.438 228 T N 0.713 115.227 114.554 -0.066 0.000 2.607 228 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 228 T C 2.020 176.711 174.700 -0.015 0.000 1.049 228 T CA 2.000 64.058 62.100 -0.071 0.000 1.162 228 T CB -0.479 68.301 68.868 -0.146 0.000 0.863 228 T HN 0.482 nan 8.240 nan 0.000 0.424 229 S N 2.129 117.828 115.700 -0.001 0.000 2.465 229 S HA -0.025 4.444 4.470 -0.001 0.000 0.241 229 S C 2.019 176.770 174.600 0.251 0.000 1.000 229 S CA 0.699 59.030 58.200 0.218 0.000 0.964 229 S CB -0.980 62.451 63.200 0.386 0.000 0.763 229 S HN 0.462 nan 8.310 nan 0.000 0.512 230 L N 0.871 122.184 121.223 0.150 0.000 2.265 230 L HA -0.057 4.282 4.340 -0.001 0.000 0.215 230 L C 3.100 180.033 176.870 0.105 0.000 1.117 230 L CA 0.934 55.854 54.840 0.133 0.000 0.782 230 L CB -1.071 41.042 42.059 0.090 0.000 0.914 230 L HN 0.495 nan 8.230 nan 0.000 0.441 231 A N 0.438 123.303 122.820 0.074 0.000 1.940 231 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 231 A C 2.127 179.736 177.584 0.043 0.000 1.176 231 A CA 1.442 53.503 52.037 0.041 0.000 0.631 231 A CB -0.560 18.446 19.000 0.009 0.000 0.814 231 A HN 0.435 nan 8.150 nan 0.000 0.446 232 L N 0.041 121.303 121.223 0.066 0.000 2.599 232 L HA 0.022 4.361 4.340 -0.001 0.000 0.230 232 L C 0.510 177.456 176.870 0.126 0.000 1.141 232 L CA -0.336 54.526 54.840 0.037 0.000 0.877 232 L CB -0.372 41.604 42.059 -0.138 0.000 1.009 232 L HN 0.308 nan 8.230 nan 0.000 0.447 233 D N 1.347 121.833 120.400 0.143 0.000 2.472 233 D HA -0.103 4.536 4.640 -0.001 0.000 0.237 233 D C 0.753 177.115 176.300 0.103 0.000 1.141 233 D CA 0.625 54.708 54.000 0.139 0.000 0.875 233 D CB 0.647 41.520 40.800 0.121 0.000 1.192 233 D HN 0.205 nan 8.370 nan 0.000 0.450 234 E N -0.148 120.113 120.200 0.102 0.000 3.370 234 E HA -0.242 4.107 4.350 -0.001 0.000 0.291 234 E C -0.156 176.490 176.600 0.076 0.000 0.916 234 E CA 0.914 57.361 56.400 0.078 0.000 0.981 234 E CB -1.424 28.311 29.700 0.059 0.000 1.498 234 E HN 0.565 nan 8.360 nan 0.000 0.452 235 S N -0.242 115.517 115.700 0.099 0.000 2.681 235 S HA 0.554 5.023 4.470 -0.001 0.000 0.270 235 S C 0.286 174.954 174.600 0.113 0.000 1.209 235 S CA -0.893 57.370 58.200 0.105 0.000 0.988 235 S CB 1.026 64.300 63.200 0.123 0.000 1.006 235 S HN 0.227 nan 8.310 nan 0.000 0.558 236 L N 2.047 123.337 121.223 0.110 0.000 2.259 236 L HA 0.472 4.811 4.340 -0.001 0.000 0.288 236 L C -0.797 176.111 176.870 0.064 0.000 1.051 236 L CA -0.509 54.373 54.840 0.068 0.000 0.824 236 L CB 0.291 42.372 42.059 0.037 0.000 1.206 236 L HN 0.648 nan 8.230 nan 0.000 0.429 237 F N 4.160 123.978 119.950 -0.219 0.000 2.427 237 F HA 0.445 4.972 4.527 -0.001 0.000 0.346 237 F C 0.884 176.560 175.800 -0.206 0.000 1.120 237 F CA -1.120 56.637 58.000 -0.405 0.000 1.033 237 F CB 0.673 39.304 39.000 -0.616 0.000 1.126 237 F HN 0.438 nan 8.300 nan 0.000 0.462 238 R N 4.176 124.219 120.500 -0.762 0.000 3.301 238 R HA -0.191 4.148 4.340 -0.001 0.000 0.249 238 R C 0.925 177.019 176.300 -0.345 0.000 0.964 238 R CA 0.774 56.487 56.100 -0.645 0.000 0.653 238 R CB -1.958 27.761 30.300 -0.968 0.000 1.043 238 R HN 1.402 nan 8.270 nan 0.000 0.454 239 G N 0.178 108.856 108.800 -0.205 0.000 2.249 239 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.273 239 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.273 239 G C -0.013 174.829 174.900 -0.097 0.000 1.036 239 G CA 0.832 45.861 45.100 -0.119 0.000 0.824 239 G HN 0.671 nan 8.290 nan 0.000 0.504 240 R N -1.523 118.922 120.500 -0.092 0.000 2.710 240 R HA 0.532 4.871 4.340 -0.001 0.000 0.270 240 R C -0.795 175.505 176.300 -0.000 0.000 1.021 240 R CA -1.114 54.958 56.100 -0.047 0.000 0.889 240 R CB 0.936 31.198 30.300 -0.063 0.000 1.243 240 R HN 0.194 nan 8.270 nan 0.000 0.464 241 Q N 2.286 122.096 119.800 0.016 0.000 2.323 241 Q HA 0.280 4.619 4.340 -0.001 0.000 0.257 241 Q C 0.206 176.243 176.000 0.061 0.000 1.022 241 Q CA -0.268 55.560 55.803 0.043 0.000 0.919 241 Q CB 0.726 29.485 28.738 0.036 0.000 1.220 241 Q HN 0.448 nan 8.270 nan 0.000 0.427 242 I N -0.869 119.756 120.570 0.092 0.000 2.577 242 I HA 0.408 4.577 4.170 -0.001 0.000 0.300 242 I C -0.173 176.014 176.117 0.118 0.000 0.990 242 I CA -0.982 60.383 61.300 0.108 0.000 1.283 242 I CB 0.870 38.957 38.000 0.146 0.000 1.411 242 I HN 0.094 nan 8.210 nan 0.000 0.515 243 K N 4.740 125.211 120.400 0.119 0.000 2.234 243 K HA 0.484 4.803 4.320 -0.001 0.000 0.277 243 K C -1.099 175.615 176.600 0.191 0.000 1.038 243 K CA -0.612 55.772 56.287 0.161 0.000 0.888 243 K CB 2.023 34.648 32.500 0.209 0.000 1.091 243 K HN 0.547 nan 8.250 nan 0.000 0.467 244 V N 6.034 126.071 119.914 0.206 0.000 2.313 244 V HA 0.455 4.574 4.120 -0.001 0.000 0.278 244 V C 0.060 176.279 176.094 0.208 0.000 1.017 244 V CA -0.848 61.588 62.300 0.227 0.000 0.823 244 V CB 0.522 32.515 31.823 0.283 0.000 1.010 244 V HN 0.576 nan 8.190 nan 0.000 0.443 245 I N 2.939 123.654 120.570 0.242 0.000 2.647 245 I HA 0.709 4.878 4.170 -0.001 0.000 0.295 245 I C -2.885 173.331 176.117 0.165 0.000 1.078 245 I CA -2.828 58.573 61.300 0.168 0.000 1.048 245 I CB 2.398 40.459 38.000 0.102 0.000 1.239 245 I HN 0.286 nan 8.210 nan 0.000 0.421 246 P HA 0.113 nan 4.420 nan 0.000 0.269 246 P C -0.622 176.730 177.300 0.087 0.000 1.209 246 P CA -0.192 62.971 63.100 0.103 0.000 0.776 246 P CB 0.648 32.390 31.700 0.070 0.000 0.876 247 K N 0.000 120.454 120.400 0.089 0.000 2.780 247 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 247 K CA 0.000 56.328 56.287 0.068 0.000 0.838 247 K CB 0.000 32.519 32.500 0.032 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543