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_A 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 0.000 177.569 177.584 -0.025 0.000 1.274 169 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 169 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 170 D N 1.594 121.970 120.400 -0.039 0.000 2.218 170 D HA 0.106 4.734 4.640 -0.020 0.000 0.204 170 D C 1.838 178.135 176.300 -0.006 0.000 0.976 170 D CA 1.527 55.500 54.000 -0.046 0.000 0.853 170 D CB -0.236 40.527 40.800 -0.061 0.000 0.939 170 D HN 0.578 nan 8.370 nan 0.000 0.481 171 A N 0.029 122.852 122.820 0.005 0.000 2.119 171 A HA -0.033 4.275 4.320 -0.020 0.000 0.217 171 A C 1.965 179.579 177.584 0.049 0.000 1.153 171 A CA 0.729 52.780 52.037 0.023 0.000 0.692 171 A CB -0.081 18.928 19.000 0.016 0.000 0.799 171 A HN 0.071 nan 8.150 nan 0.000 0.458 172 R N -0.733 119.801 120.500 0.056 0.000 2.397 172 R HA 0.226 4.554 4.340 -0.020 0.000 0.241 172 R C -0.216 176.174 176.300 0.150 0.000 0.914 172 R CA 0.040 56.207 56.100 0.111 0.000 1.071 172 R CB 0.457 30.814 30.300 0.095 0.000 1.116 172 R HN 0.325 nan 8.270 nan 0.000 0.524 173 S N 1.167 116.911 115.700 0.074 0.000 2.617 173 S HA 0.453 4.911 4.470 -0.020 0.000 0.283 173 S C 0.113 174.778 174.600 0.108 0.000 1.189 173 S CA -0.752 57.468 58.200 0.032 0.000 1.036 173 S CB 1.359 64.546 63.200 -0.021 0.000 1.014 173 S HN 0.218 nan 8.310 nan 0.000 0.522 174 I N 0.201 120.814 120.570 0.071 0.000 2.648 174 I HA 0.625 4.783 4.170 -0.020 0.000 0.304 174 I C -1.047 175.191 176.117 0.201 0.000 1.009 174 I CA -1.058 60.325 61.300 0.137 0.000 1.114 174 I CB 1.318 39.386 38.000 0.115 0.000 1.293 174 I HN 0.660 nan 8.210 nan 0.000 0.449 175 Y N 4.542 124.929 120.300 0.145 0.000 2.342 175 Y HA 0.656 5.222 4.550 0.027 0.000 0.334 175 Y C -1.200 174.706 175.900 0.011 0.000 1.067 175 Y CA -0.638 57.544 58.100 0.138 0.000 1.128 175 Y CB 1.650 40.220 38.460 0.183 0.000 1.200 175 Y HN 0.409 nan 8.280 nan 0.000 0.464 176 V N 6.914 126.283 119.914 -0.908 0.000 2.340 176 V HA 0.463 4.571 4.120 -0.020 0.000 0.277 176 V C 0.394 176.035 176.094 -0.755 0.000 1.017 176 V CA -0.467 61.466 62.300 -0.611 0.000 0.820 176 V CB 0.806 32.397 31.823 -0.387 0.000 1.028 176 V HN 1.064 nan 8.190 nan 0.000 0.436 177 G N 2.023 110.466 108.800 -0.596 0.000 2.476 177 G HA2 0.446 4.394 3.960 -0.020 0.000 0.286 177 G HA3 0.446 4.394 3.960 -0.020 0.000 0.286 177 G C 0.435 175.310 174.900 -0.041 0.000 1.177 177 G CA -0.171 44.795 45.100 -0.223 0.000 0.870 177 G HN 0.717 nan 8.290 nan 0.000 0.528 178 N N -1.505 117.214 118.700 0.032 0.000 2.818 178 N HA -0.174 4.554 4.740 -0.020 0.000 0.250 178 N C 0.040 175.600 175.510 0.084 0.000 1.108 178 N CA 0.619 53.705 53.050 0.060 0.000 0.745 178 N CB -0.913 37.613 38.487 0.065 0.000 1.104 178 N HN 0.318 nan 8.380 nan 0.000 0.557 179 V N 1.478 121.436 119.914 0.074 0.000 2.387 179 V HA 0.074 4.182 4.120 -0.020 0.000 0.260 179 V C 0.851 177.027 176.094 0.137 0.000 1.054 179 V CA -0.493 61.883 62.300 0.127 0.000 0.967 179 V CB 0.955 32.804 31.823 0.043 0.000 1.036 179 V HN 0.187 nan 8.190 nan 0.000 0.481 180 D N 3.352 123.847 120.400 0.158 0.000 2.629 180 D HA -0.170 4.458 4.640 -0.020 0.000 0.228 180 D C 0.892 177.302 176.300 0.183 0.000 1.127 180 D CA 0.364 54.449 54.000 0.141 0.000 0.855 180 D CB 0.422 41.261 40.800 0.065 0.000 1.180 180 D HN 0.685 nan 8.370 nan 0.000 0.484 181 Y N 1.929 122.237 120.300 0.013 0.000 2.632 181 Y HA 0.225 4.759 4.550 -0.026 0.000 0.301 181 Y C 1.588 177.505 175.900 0.030 0.000 1.172 181 Y CA 0.526 58.625 58.100 -0.002 0.000 1.328 181 Y CB -0.302 38.124 38.460 -0.056 0.000 1.016 181 Y HN 0.286 nan 8.280 nan 0.000 0.529 182 G N 0.340 109.118 108.800 -0.036 0.000 2.985 182 G HA2 0.297 4.245 3.960 -0.020 0.000 0.209 182 G HA3 0.297 4.245 3.960 -0.020 0.000 0.209 182 G C 0.522 175.390 174.900 -0.053 0.000 1.165 182 G CA 0.084 45.109 45.100 -0.125 0.000 0.776 182 G HN 0.650 nan 8.290 nan 0.000 0.541 183 A N 0.796 123.627 122.820 0.019 0.000 2.462 183 A HA 0.568 4.876 4.320 -0.020 0.000 0.243 183 A C 0.868 178.495 177.584 0.072 0.000 1.076 183 A CA 0.492 52.587 52.037 0.096 0.000 0.773 183 A CB 0.208 19.371 19.000 0.273 0.000 1.010 183 A HN 0.498 nan 8.150 nan 0.000 0.493 184 T N -1.368 113.244 114.554 0.097 0.000 2.952 184 T HA 0.603 4.941 4.350 -0.020 0.000 0.286 184 T C 1.071 175.822 174.700 0.087 0.000 1.024 184 T CA -0.048 62.090 62.100 0.064 0.000 1.029 184 T CB 1.512 70.408 68.868 0.046 0.000 1.094 184 T HN 1.191 nan 8.240 nan 0.000 0.515 185 A N 0.237 123.084 122.820 0.045 0.000 1.969 185 A HA -0.004 4.304 4.320 -0.020 0.000 0.218 185 A C 2.227 179.847 177.584 0.061 0.000 1.169 185 A CA 1.331 53.386 52.037 0.031 0.000 0.635 185 A CB -0.931 18.071 19.000 0.004 0.000 0.810 185 A HN 0.947 nan 8.150 nan 0.000 0.445 186 E N 0.529 120.772 120.200 0.071 0.000 2.047 186 E HA -0.208 4.130 4.350 -0.020 0.000 0.191 186 E C 1.796 178.477 176.600 0.135 0.000 0.987 186 E CA 1.540 57.993 56.400 0.088 0.000 0.799 186 E CB -0.248 29.491 29.700 0.066 0.000 0.752 186 E HN 0.736 nan 8.360 nan 0.000 0.449 187 E N 0.424 120.723 120.200 0.164 0.000 2.085 187 E HA -0.178 4.160 4.350 -0.020 0.000 0.194 187 E C 2.426 179.249 176.600 0.372 0.000 0.994 187 E CA 1.140 57.703 56.400 0.271 0.000 0.801 187 E CB -0.100 29.770 29.700 0.283 0.000 0.743 187 E HN 0.249 nan 8.360 nan 0.000 0.453 188 L N 0.995 122.370 121.223 0.253 0.000 2.017 188 L HA -0.210 4.118 4.340 -0.020 0.000 0.208 188 L C 2.788 179.777 176.870 0.197 0.000 1.073 188 L CA 1.121 55.997 54.840 0.059 0.000 0.745 188 L CB -0.373 41.644 42.059 -0.069 0.000 0.894 188 L HN 0.169 nan 8.230 nan 0.000 0.432 189 E N 0.691 120.987 120.200 0.160 0.000 2.085 189 E HA -0.256 4.082 4.350 -0.020 0.000 0.194 189 E C 2.104 178.874 176.600 0.284 0.000 0.994 189 E CA 1.610 58.126 56.400 0.193 0.000 0.801 189 E CB -0.019 29.763 29.700 0.136 0.000 0.743 189 E HN 0.422 nan 8.360 nan 0.000 0.453 190 A N 0.379 123.349 122.820 0.249 0.000 1.917 190 A HA -0.244 4.064 4.320 -0.020 0.000 0.219 190 A C 2.139 179.865 177.584 0.236 0.000 1.182 190 A CA 2.091 54.260 52.037 0.221 0.000 0.633 190 A CB -1.070 18.032 19.000 0.171 0.000 0.819 190 A HN 0.499 nan 8.150 nan 0.000 0.448 191 H N -2.504 116.666 119.070 0.166 0.000 2.421 191 H HA -0.034 4.492 4.556 -0.049 0.000 0.298 191 H C 0.905 176.160 175.328 -0.122 0.000 1.087 191 H CA 1.776 57.843 56.048 0.032 0.000 1.330 191 H CB -0.128 29.605 29.762 -0.047 0.000 1.388 191 H HN 0.486 nan 8.280 nan 0.000 0.526 192 F N -2.099 117.919 119.950 0.114 0.000 2.682 192 F HA 0.143 4.203 4.527 -0.778 0.000 0.308 192 F C 1.851 177.744 175.800 0.156 0.000 1.093 192 F CA -0.019 58.050 58.000 0.114 0.000 1.244 192 F CB 0.110 39.202 39.000 0.154 0.000 1.052 192 F HN 0.226 nan 8.300 nan 0.000 0.573 193 H N 0.053 119.237 119.070 0.188 0.000 2.390 193 H HA -0.133 4.404 4.556 -0.031 0.000 0.298 193 H C 2.502 177.882 175.328 0.088 0.000 1.106 193 H CA 1.946 58.077 56.048 0.138 0.000 1.297 193 H CB -0.229 29.586 29.762 0.088 0.000 1.375 193 H HN 0.281 nan 8.280 nan 0.000 0.509 194 G N -0.829 108.063 108.800 0.153 0.000 2.462 194 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.220 194 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.220 194 G C 1.632 176.534 174.900 0.003 0.000 1.121 194 G CA 1.020 46.158 45.100 0.062 0.000 0.758 194 G HN 0.560 nan 8.290 nan 0.000 0.559 195 C N -0.118 119.191 119.300 0.014 0.000 2.514 195 C HA 0.565 5.013 4.460 -0.020 0.000 0.271 195 C C 1.525 176.399 174.990 -0.194 0.000 1.399 195 C CA -0.103 58.867 59.018 -0.080 0.000 1.765 195 C CB -1.305 26.407 27.740 -0.046 0.000 1.893 195 C HN 0.817 nan 8.230 nan 0.000 0.531 196 G N -0.112 108.624 108.800 -0.106 0.000 2.369 196 G HA2 0.269 4.217 3.960 -0.020 0.000 0.295 196 G HA3 0.269 4.217 3.960 -0.020 0.000 0.295 196 G C -0.859 174.038 174.900 -0.005 0.000 1.298 196 G CA -0.037 44.996 45.100 -0.112 0.000 0.940 196 G HN 0.305 nan 8.290 nan 0.000 0.536 197 S N -0.741 114.966 115.700 0.012 0.000 2.481 197 S HA 0.498 4.956 4.470 -0.020 0.000 0.276 197 S C 0.368 175.071 174.600 0.172 0.000 1.247 197 S CA -0.319 57.901 58.200 0.034 0.000 1.053 197 S CB 0.561 63.768 63.200 0.010 0.000 0.925 197 S HN 1.334 nan 8.310 nan 0.000 0.491 198 V N 6.766 126.749 119.914 0.116 0.000 2.432 198 V HA 0.221 4.329 4.120 -0.020 0.000 0.275 198 V C 1.123 177.215 176.094 -0.005 0.000 1.043 198 V CA -0.406 61.918 62.300 0.040 0.000 0.925 198 V CB 0.870 32.672 31.823 -0.036 0.000 0.985 198 V HN 1.017 nan 8.190 nan 0.000 0.466 199 N N 3.121 121.803 118.700 -0.029 0.000 2.148 199 N HA 0.064 4.792 4.740 -0.020 0.000 0.186 199 N C 0.841 176.324 175.510 -0.045 0.000 1.031 199 N CA 0.491 53.526 53.050 -0.024 0.000 0.848 199 N CB 0.275 38.750 38.487 -0.020 0.000 1.005 199 N HN 0.575 nan 8.380 nan 0.000 0.427 200 R N 0.744 121.192 120.500 -0.086 0.000 2.548 200 R HA 0.373 4.701 4.340 -0.020 0.000 0.280 200 R C -2.093 174.140 176.300 -0.113 0.000 1.061 200 R CA -0.343 55.711 56.100 -0.077 0.000 0.915 200 R CB 1.546 31.812 30.300 -0.057 0.000 1.210 200 R HN -0.195 nan 8.270 nan 0.000 0.442 201 V N 3.275 123.136 119.914 -0.088 0.000 2.435 201 V HA 0.496 4.604 4.120 -0.020 0.000 0.290 201 V C -0.477 175.578 176.094 -0.065 0.000 1.030 201 V CA -0.433 61.806 62.300 -0.102 0.000 0.881 201 V CB 2.036 33.802 31.823 -0.095 0.000 0.983 201 V HN 0.846 nan 8.190 nan 0.000 0.445 202 T N 6.218 120.736 114.554 -0.060 0.000 2.815 202 T HA 0.639 4.977 4.350 -0.020 0.000 0.289 202 T C -0.434 174.195 174.700 -0.118 0.000 1.000 202 T CA -0.153 61.925 62.100 -0.037 0.000 0.958 202 T CB 0.936 69.845 68.868 0.068 0.000 0.944 202 T HN 0.356 nan 8.240 nan 0.000 0.442 203 I N 3.987 124.478 120.570 -0.131 0.000 2.354 203 I HA 0.452 4.610 4.170 -0.020 0.000 0.292 203 I C -0.915 175.053 176.117 -0.247 0.000 0.989 203 I CA -0.891 60.291 61.300 -0.197 0.000 1.188 203 I CB 1.316 39.251 38.000 -0.109 0.000 1.342 203 I HN 0.364 nan 8.210 nan 0.000 0.457 204 L N 6.870 127.807 121.223 -0.478 0.000 2.362 204 L HA 0.599 4.927 4.340 -0.020 0.000 0.275 204 L C -0.728 175.884 176.870 -0.429 0.000 0.998 204 L CA -0.301 54.227 54.840 -0.519 0.000 0.820 204 L CB 1.848 43.357 42.059 -0.916 0.000 1.270 204 L HN 0.602 nan 8.230 nan 0.000 0.415 205 C N 1.845 121.040 119.300 -0.174 0.000 2.608 205 C HA 0.537 4.985 4.460 -0.020 0.000 0.325 205 C C 0.299 175.187 174.990 -0.171 0.000 1.147 205 C CA -0.359 58.572 59.018 -0.144 0.000 1.359 205 C CB 1.308 28.995 27.740 -0.089 0.000 1.912 205 C HN 0.940 nan 8.230 nan 0.000 0.466 206 D N 1.811 122.078 120.400 -0.221 0.000 2.423 206 D HA 0.178 4.806 4.640 -0.020 0.000 0.212 206 D C 0.080 176.162 176.300 -0.363 0.000 1.060 206 D CA 0.784 54.700 54.000 -0.139 0.000 0.872 206 D CB 0.454 41.259 40.800 0.009 0.000 1.012 206 D HN 0.581 nan 8.370 nan 0.000 0.503 207 K N 0.091 120.119 120.400 -0.620 0.000 2.259 207 K HA 0.435 4.743 4.320 -0.020 0.000 0.252 207 K C -0.675 175.351 176.600 -0.958 0.000 0.936 207 K CA -0.611 55.346 56.287 -0.551 0.000 0.810 207 K CB 1.878 34.200 32.500 -0.298 0.000 1.143 207 K HN -0.205 nan 8.250 nan 0.000 0.427 208 F N 0.575 120.460 119.950 -0.109 0.000 2.841 208 F HA 0.132 4.648 4.527 -0.018 0.000 0.358 208 F C 0.031 175.743 175.800 -0.148 0.000 1.261 208 F CA -0.675 57.275 58.000 -0.083 0.000 1.233 208 F CB 0.994 40.056 39.000 0.103 0.000 1.008 208 F HN 0.289 nan 8.300 nan 0.000 0.507 209 S N -0.808 114.782 115.700 -0.182 0.000 2.571 209 S HA 0.866 5.324 4.470 -0.020 0.000 0.284 209 S C 0.077 174.528 174.600 -0.249 0.000 1.128 209 S CA -0.243 57.874 58.200 -0.139 0.000 0.970 209 S CB 1.908 65.073 63.200 -0.058 0.000 1.039 209 S HN 0.861 nan 8.310 nan 0.000 0.485 210 G N 2.253 110.908 108.800 -0.242 0.000 2.520 210 G HA2 -0.139 3.809 3.960 -0.020 0.000 0.248 210 G HA3 -0.139 3.809 3.960 -0.020 0.000 0.248 210 G C -0.580 174.011 174.900 -0.515 0.000 1.161 210 G CA -0.235 44.711 45.100 -0.257 0.000 0.946 210 G HN 1.038 nan 8.290 nan 0.000 0.565 211 H N 2.230 121.226 119.070 -0.122 0.000 2.336 211 H HA 0.372 4.914 4.556 -0.023 0.000 0.230 211 H C -1.964 173.265 175.328 -0.165 0.000 1.426 211 H CA -0.313 55.678 56.048 -0.096 0.000 1.359 211 H CB 1.019 30.783 29.762 0.004 0.000 1.555 211 H HN 0.471 nan 8.280 nan 0.000 0.512 212 P HA 0.177 nan 4.420 nan 0.000 0.279 212 P C -0.140 177.080 177.300 -0.134 0.000 1.282 212 P CA -0.531 62.410 63.100 -0.266 0.000 0.788 212 P CB 1.862 33.291 31.700 -0.452 0.000 1.139 213 K N -1.412 118.943 120.400 -0.077 0.000 2.395 213 K HA 0.800 5.108 4.320 -0.020 0.000 0.247 213 K C -0.173 176.433 176.600 0.011 0.000 0.973 213 K CA -0.963 55.331 56.287 0.011 0.000 0.828 213 K CB 1.846 34.368 32.500 0.037 0.000 1.272 213 K HN 0.515 nan 8.250 nan 0.000 0.439 214 G N 0.794 109.628 108.800 0.056 0.000 3.247 214 G HA2 0.745 4.693 3.960 -0.020 0.000 0.199 214 G HA3 0.745 4.693 3.960 -0.020 0.000 0.199 214 G C -1.293 173.722 174.900 0.191 0.000 1.172 214 G CA -0.947 44.208 45.100 0.091 0.000 0.844 214 G HN 0.698 nan 8.290 nan 0.000 0.619 215 F N -2.316 117.553 119.950 -0.136 0.000 2.745 215 F HA 0.890 5.396 4.527 -0.036 0.000 0.316 215 F C -0.426 175.165 175.800 -0.348 0.000 1.155 215 F CA -1.256 56.573 58.000 -0.285 0.000 0.937 215 F CB 1.587 40.378 39.000 -0.349 0.000 1.361 215 F HN 0.874 nan 8.300 nan 0.000 0.472 216 A N 0.486 123.059 122.820 -0.412 0.000 2.539 216 A HA 0.777 5.085 4.320 -0.020 0.000 0.296 216 A C -2.500 174.771 177.584 -0.521 0.000 1.073 216 A CA -0.701 51.064 52.037 -0.453 0.000 0.700 216 A CB 1.184 19.995 19.000 -0.314 0.000 1.296 216 A HN 0.710 nan 8.150 nan 0.000 0.405 217 Y N 0.377 120.588 120.300 -0.147 0.000 2.352 217 Y HA 0.622 5.166 4.550 -0.011 0.000 0.339 217 Y C -0.035 175.713 175.900 -0.253 0.000 0.992 217 Y CA -0.714 57.309 58.100 -0.129 0.000 1.100 217 Y CB 1.697 40.136 38.460 -0.034 0.000 1.192 217 Y HN 0.471 nan 8.280 nan 0.000 0.458 218 I N 3.137 123.580 120.570 -0.212 0.000 2.382 218 I HA 0.220 4.378 4.170 -0.020 0.000 0.285 218 I C -0.302 175.477 176.117 -0.563 0.000 1.007 218 I CA -0.553 60.454 61.300 -0.487 0.000 1.142 218 I CB 1.259 38.772 38.000 -0.811 0.000 1.289 218 I HN 0.571 nan 8.210 nan 0.000 0.453 219 E N 6.811 126.761 120.200 -0.417 0.000 2.130 219 E HA 0.348 4.686 4.350 -0.020 0.000 0.284 219 E C -1.180 175.216 176.600 -0.340 0.000 1.018 219 E CA -0.527 55.694 56.400 -0.298 0.000 0.817 219 E CB 0.805 30.424 29.700 -0.134 0.000 1.078 219 E HN 0.279 nan 8.360 nan 0.000 0.396 220 F N 1.703 121.635 119.950 -0.029 0.000 2.380 220 F HA 0.166 4.677 4.527 -0.027 0.000 0.321 220 F C 1.754 177.542 175.800 -0.020 0.000 1.103 220 F CA -0.483 57.502 58.000 -0.026 0.000 1.067 220 F CB 1.387 40.376 39.000 -0.019 0.000 1.265 220 F HN 0.439 nan 8.300 nan 0.000 0.517 221 S N -0.775 115.048 115.700 0.204 0.000 2.402 221 S HA -0.057 4.401 4.470 -0.020 0.000 0.229 221 S C -0.236 174.414 174.600 0.083 0.000 1.021 221 S CA 0.899 59.160 58.200 0.101 0.000 0.974 221 S CB -0.270 62.970 63.200 0.067 0.000 0.800 221 S HN 0.489 nan 8.310 nan 0.000 0.484 222 D N -0.132 120.322 120.400 0.091 0.000 2.646 222 D HA 0.261 4.889 4.640 -0.020 0.000 0.245 222 D C 0.010 176.323 176.300 0.023 0.000 1.099 222 D CA -0.469 53.550 54.000 0.032 0.000 0.849 222 D CB 1.561 42.355 40.800 -0.010 0.000 1.448 222 D HN -0.059 nan 8.370 nan 0.000 0.489 223 K N 0.658 121.069 120.400 0.018 0.000 2.152 223 K HA -0.141 4.167 4.320 -0.020 0.000 0.206 223 K C 1.296 177.883 176.600 -0.021 0.000 1.048 223 K CA 1.141 57.439 56.287 0.018 0.000 0.933 223 K CB 0.283 32.792 32.500 0.015 0.000 0.721 223 K HN 0.450 nan 8.250 nan 0.000 0.447 224 E N 0.295 120.466 120.200 -0.049 0.000 2.204 224 E HA -0.098 4.240 4.350 -0.020 0.000 0.194 224 E C 1.892 178.404 176.600 -0.145 0.000 0.989 224 E CA 0.787 57.143 56.400 -0.073 0.000 0.824 224 E CB 0.089 29.751 29.700 -0.063 0.000 0.756 224 E HN 0.149 nan 8.360 nan 0.000 0.477 225 S N 0.413 115.963 115.700 -0.249 0.000 2.419 225 S HA -0.110 4.347 4.470 -0.020 0.000 0.233 225 S C 2.128 176.353 174.600 -0.625 0.000 1.016 225 S CA 0.522 58.400 58.200 -0.538 0.000 0.974 225 S CB -0.032 62.643 63.200 -0.876 0.000 0.786 225 S HN 0.071 nan 8.310 nan 0.000 0.492 226 V N 2.525 122.252 119.914 -0.312 0.000 2.255 226 V HA -0.238 3.870 4.120 -0.020 0.000 0.247 226 V C 2.420 178.507 176.094 -0.011 0.000 1.051 226 V CA 1.812 64.095 62.300 -0.028 0.000 1.018 226 V CB -0.602 31.289 31.823 0.115 0.000 0.641 226 V HN 0.462 nan 8.190 nan 0.000 0.445 227 R N 0.113 120.594 120.500 -0.032 0.000 2.081 227 R HA -0.144 4.184 4.340 -0.020 0.000 0.235 227 R C 2.263 178.552 176.300 -0.018 0.000 1.131 227 R CA 1.932 58.027 56.100 -0.008 0.000 0.960 227 R CB -1.137 29.154 30.300 -0.014 0.000 0.856 227 R HN 0.599 nan 8.270 nan 0.000 0.436 228 T N 1.179 115.692 114.554 -0.069 0.000 2.652 228 T HA -0.199 4.139 4.350 -0.020 0.000 0.267 228 T C 2.194 176.881 174.700 -0.021 0.000 1.039 228 T CA 1.835 63.894 62.100 -0.067 0.000 1.153 228 T CB -0.483 68.310 68.868 -0.125 0.000 0.863 228 T HN 0.438 nan 8.240 nan 0.000 0.428 229 S N 2.596 118.294 115.700 -0.003 0.000 2.419 229 S HA -0.023 4.435 4.470 -0.020 0.000 0.235 229 S C 2.046 176.782 174.600 0.227 0.000 1.019 229 S CA 0.729 59.051 58.200 0.204 0.000 0.982 229 S CB -1.103 62.368 63.200 0.452 0.000 0.789 229 S HN 0.469 nan 8.310 nan 0.000 0.490 230 L N 1.059 122.372 121.223 0.149 0.000 2.351 230 L HA -0.115 4.213 4.340 -0.020 0.000 0.220 230 L C 2.957 179.882 176.870 0.092 0.000 1.127 230 L CA 0.934 55.850 54.840 0.128 0.000 0.786 230 L CB -0.855 41.257 42.059 0.089 0.000 0.914 230 L HN 0.507 nan 8.230 nan 0.000 0.443 231 A N -0.038 122.818 122.820 0.060 0.000 2.014 231 A HA -0.054 4.254 4.320 -0.020 0.000 0.218 231 A C 2.066 179.662 177.584 0.020 0.000 1.163 231 A CA 0.934 52.986 52.037 0.026 0.000 0.652 231 A CB -0.362 18.636 19.000 -0.004 0.000 0.808 231 A HN 0.420 nan 8.150 nan 0.000 0.449 232 L N 0.050 121.288 121.223 0.025 0.000 2.599 232 L HA 0.043 4.371 4.340 -0.020 0.000 0.230 232 L C 0.428 177.350 176.870 0.086 0.000 1.141 232 L CA -0.312 54.519 54.840 -0.014 0.000 0.877 232 L CB -0.518 41.407 42.059 -0.222 0.000 1.009 232 L HN 0.273 nan 8.230 nan 0.000 0.447 233 D N 0.996 121.465 120.400 0.115 0.000 2.506 233 D HA -0.113 4.515 4.640 -0.020 0.000 0.234 233 D C 0.899 177.253 176.300 0.091 0.000 1.143 233 D CA 0.784 54.855 54.000 0.118 0.000 0.871 233 D CB 0.495 41.357 40.800 0.103 0.000 1.190 233 D HN 0.209 nan 8.370 nan 0.000 0.459 234 E N -0.277 119.979 120.200 0.093 0.000 3.799 234 E HA -0.263 4.075 4.350 -0.020 0.000 0.320 234 E C -0.149 176.499 176.600 0.081 0.000 0.760 234 E CA 0.952 57.398 56.400 0.077 0.000 1.153 234 E CB -1.426 28.309 29.700 0.058 0.000 1.589 234 E HN 0.600 nan 8.360 nan 0.000 0.448 235 S N 0.208 115.967 115.700 0.099 0.000 2.589 235 S HA 0.279 4.737 4.470 -0.020 0.000 0.265 235 S C 0.353 175.043 174.600 0.150 0.000 1.342 235 S CA -0.760 57.512 58.200 0.120 0.000 1.005 235 S CB 1.378 64.658 63.200 0.133 0.000 0.909 235 S HN 0.265 nan 8.310 nan 0.000 0.555 236 L N 2.252 123.569 121.223 0.157 0.000 2.292 236 L HA 0.623 4.951 4.340 -0.020 0.000 0.284 236 L C -1.326 175.644 176.870 0.167 0.000 1.065 236 L CA -0.405 54.511 54.840 0.128 0.000 0.806 236 L CB 0.848 42.955 42.059 0.080 0.000 1.175 236 L HN 0.914 nan 8.230 nan 0.000 0.431 237 F N 5.551 125.442 119.950 -0.098 0.000 2.653 237 F HA 0.409 5.399 4.527 0.772 0.000 0.327 237 F C 0.183 175.920 175.800 -0.106 0.000 1.195 237 F CA -0.773 57.099 58.000 -0.212 0.000 0.993 237 F CB 0.714 39.434 39.000 -0.467 0.000 1.259 237 F HN 0.643 nan 8.300 nan 0.000 0.478 238 R N 4.133 124.245 120.500 -0.647 0.000 3.109 238 R HA -0.191 4.137 4.340 -0.020 0.000 0.241 238 R C 0.915 177.098 176.300 -0.195 0.000 0.882 238 R CA 0.892 56.722 56.100 -0.450 0.000 0.604 238 R CB -2.103 27.853 30.300 -0.573 0.000 1.040 238 R HN 1.614 nan 8.270 nan 0.000 0.480 239 G N -0.070 108.657 108.800 -0.122 0.000 2.179 239 G HA2 -0.369 3.579 3.960 -0.020 0.000 0.257 239 G HA3 -0.369 3.579 3.960 -0.020 0.000 0.257 239 G C -0.006 174.879 174.900 -0.025 0.000 1.010 239 G CA 0.692 45.754 45.100 -0.064 0.000 0.736 239 G HN 0.569 nan 8.290 nan 0.000 0.513 240 R N -0.762 119.738 120.500 0.001 0.000 2.626 240 R HA 0.374 4.702 4.340 -0.020 0.000 0.274 240 R C -0.523 175.818 176.300 0.069 0.000 1.031 240 R CA -0.926 55.196 56.100 0.037 0.000 0.898 240 R CB 1.208 31.540 30.300 0.052 0.000 1.222 240 R HN 0.296 nan 8.270 nan 0.000 0.455 241 Q N 3.001 122.839 119.800 0.063 0.000 2.296 241 Q HA 0.225 4.553 4.340 -0.020 0.000 0.263 241 Q C 0.341 176.393 176.000 0.086 0.000 1.026 241 Q CA -0.026 55.822 55.803 0.075 0.000 0.912 241 Q CB 0.607 29.381 28.738 0.059 0.000 1.198 241 Q HN 0.438 nan 8.270 nan 0.000 0.407 242 I N -0.631 120.002 120.570 0.104 0.000 2.713 242 I HA 0.388 4.546 4.170 -0.020 0.000 0.300 242 I C -0.116 176.061 176.117 0.100 0.000 1.009 242 I CA -0.733 60.625 61.300 0.097 0.000 1.305 242 I CB 0.737 38.794 38.000 0.096 0.000 1.430 242 I HN 0.335 nan 8.210 nan 0.000 0.546 243 K N 4.135 124.587 120.400 0.087 0.000 2.339 243 K HA 0.600 4.908 4.320 -0.020 0.000 0.264 243 K C -1.733 174.950 176.600 0.139 0.000 0.986 243 K CA -0.587 55.773 56.287 0.122 0.000 0.866 243 K CB 1.621 34.212 32.500 0.152 0.000 1.103 243 K HN 0.636 nan 8.250 nan 0.000 0.441 244 V N 7.103 127.119 119.914 0.170 0.000 2.409 244 V HA 0.487 4.595 4.120 -0.020 0.000 0.291 244 V C -0.270 175.943 176.094 0.197 0.000 1.020 244 V CA -0.674 61.743 62.300 0.195 0.000 0.848 244 V CB 0.938 32.918 31.823 0.260 0.000 0.990 244 V HN 0.773 nan 8.190 nan 0.000 0.430 245 I N 2.876 123.586 120.570 0.232 0.000 2.994 245 I HA 0.748 4.906 4.170 -0.020 0.000 0.306 245 I C -2.985 173.250 176.117 0.197 0.000 1.195 245 I CA -2.931 58.482 61.300 0.190 0.000 1.001 245 I CB 2.628 40.725 38.000 0.161 0.000 1.244 245 I HN 0.304 nan 8.210 nan 0.000 0.437 246 P HA 0.080 nan 4.420 nan 0.000 0.269 246 P C -1.043 176.341 177.300 0.138 0.000 1.209 246 P CA -0.282 62.900 63.100 0.135 0.000 0.776 246 P CB 0.487 32.241 31.700 0.091 0.000 0.876 247 K N 3.547 124.035 120.400 0.147 0.000 2.472 247 K HA -0.026 4.282 4.320 -0.020 0.000 0.280 247 K C 0.448 177.076 176.600 0.048 0.000 1.028 247 K CA 0.190 56.558 56.287 0.134 0.000 1.045 247 K CB 0.223 32.753 32.500 0.050 0.000 0.902 247 K HN 0.326 nan 8.250 nan 0.000 0.478 248 R N 0.000 120.514 120.500 0.023 0.000 2.786 248 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 248 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 248 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535