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 3cyy_1_A DATA FIRST_RESID 183 DATA SEQUENCE KPTKVTLVKS AKNEEYGLRL ASHIFVKEIS QDSLAARDGN IQEGDVVLKI DATA SEQUENCE NGTVTENMSL TDAKTLIERS KGKLKMVVQR 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 183 K HA 0.000 nan 4.320 nan 0.000 0.191 183 K C 0.000 176.589 176.600 -0.019 0.000 0.988 183 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 183 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 184 P HA 0.224 nan 4.420 nan 0.000 0.262 184 P C 0.114 177.402 177.300 -0.021 0.000 1.182 184 P CA 0.247 63.333 63.100 -0.023 0.000 0.761 184 P CB 0.817 32.503 31.700 -0.024 0.000 0.795 185 T N 0.301 114.842 114.554 -0.022 0.000 2.859 185 T HA 0.489 4.838 4.350 -0.003 0.000 0.281 185 T C -0.260 174.426 174.700 -0.024 0.000 1.005 185 T CA -1.032 61.056 62.100 -0.020 0.000 1.025 185 T CB 1.149 70.006 68.868 -0.019 0.000 0.977 185 T HN 0.206 nan 8.240 nan 0.000 0.458 186 K N 1.879 122.265 120.400 -0.022 0.000 2.130 186 K HA 0.706 5.024 4.320 -0.003 0.000 0.268 186 K C -1.074 175.509 176.600 -0.027 0.000 0.983 186 K CA -0.938 55.334 56.287 -0.025 0.000 0.893 186 K CB 2.050 34.537 32.500 -0.021 0.000 1.066 186 K HN 0.483 nan 8.250 nan 0.000 0.450 187 V N 1.954 121.847 119.914 -0.036 0.000 2.760 187 V HA 0.457 4.576 4.120 -0.003 0.000 0.309 187 V C -1.533 174.531 176.094 -0.051 0.000 1.077 187 V CA -0.247 62.029 62.300 -0.040 0.000 0.910 187 V CB 2.407 34.203 31.823 -0.045 0.000 1.008 187 V HN 0.800 nan 8.190 nan 0.000 0.424 188 T N 7.963 122.492 114.554 -0.041 0.000 2.847 188 T HA 0.573 4.922 4.350 -0.003 0.000 0.291 188 T C -0.672 174.009 174.700 -0.031 0.000 0.998 188 T CA -0.222 61.853 62.100 -0.042 0.000 0.967 188 T CB 0.890 69.746 68.868 -0.021 0.000 0.954 188 T HN 0.548 nan 8.240 nan 0.000 0.441 189 L N 3.669 124.855 121.223 -0.061 0.000 2.295 189 L HA 0.748 5.086 4.340 -0.003 0.000 0.285 189 L C 0.045 176.994 176.870 0.132 0.000 1.035 189 L CA -1.260 53.588 54.840 0.012 0.000 0.806 189 L CB 1.491 43.513 42.059 -0.061 0.000 1.214 189 L HN 0.444 nan 8.230 nan 0.000 0.426 190 V N 0.380 120.390 119.914 0.159 0.000 2.378 190 V HA 0.489 4.607 4.120 -0.003 0.000 0.288 190 V C -0.100 176.076 176.094 0.137 0.000 1.016 190 V CA -0.960 61.430 62.300 0.150 0.000 0.840 190 V CB 1.113 32.981 31.823 0.074 0.000 0.994 190 V HN 0.662 nan 8.190 nan 0.000 0.431 191 K N 2.700 123.169 120.400 0.115 0.000 2.180 191 K HA 0.451 4.769 4.320 -0.003 0.000 0.251 191 K C 0.667 177.262 176.600 -0.009 0.000 1.014 191 K CA -0.003 56.274 56.287 -0.018 0.000 0.913 191 K CB 1.071 33.489 32.500 -0.138 0.000 1.008 191 K HN 0.804 nan 8.250 nan 0.000 0.490 192 S N 0.192 115.874 115.700 -0.030 0.000 2.593 192 S HA 0.308 4.776 4.470 -0.003 0.000 0.236 192 S C -0.754 173.828 174.600 -0.029 0.000 0.991 192 S CA -0.475 57.714 58.200 -0.019 0.000 0.963 192 S CB 0.873 64.066 63.200 -0.013 0.000 0.865 192 S HN 0.659 nan 8.310 nan 0.000 0.488 193 A N 0.314 123.105 122.820 -0.047 0.000 2.585 193 A HA 0.626 4.944 4.320 -0.003 0.000 0.299 193 A C 0.282 177.823 177.584 -0.072 0.000 1.047 193 A CA -0.191 51.817 52.037 -0.048 0.000 0.723 193 A CB -0.055 18.920 19.000 -0.043 0.000 1.275 193 A HN 0.031 nan 8.150 nan 0.000 0.408 194 K N 0.691 121.057 120.400 -0.056 0.000 2.442 194 K HA -0.079 4.239 4.320 -0.003 0.000 0.198 194 K C 1.172 177.726 176.600 -0.076 0.000 1.042 194 K CA 2.076 58.324 56.287 -0.064 0.000 0.958 194 K CB -0.522 31.957 32.500 -0.035 0.000 0.766 194 K HN 0.652 nan 8.250 nan 0.000 0.474 195 N N 0.224 118.884 118.700 -0.067 0.000 2.376 195 N HA -0.022 4.716 4.740 -0.003 0.000 0.177 195 N C 0.530 175.991 175.510 -0.083 0.000 1.024 195 N CA 0.168 53.181 53.050 -0.061 0.000 0.893 195 N CB 0.218 38.679 38.487 -0.043 0.000 0.980 195 N HN 0.719 nan 8.380 nan 0.000 0.439 196 E N 0.542 120.678 120.200 -0.107 0.000 2.418 196 E HA -0.013 4.335 4.350 -0.003 0.000 0.261 196 E C -0.707 175.770 176.600 -0.204 0.000 1.070 196 E CA 0.038 56.360 56.400 -0.130 0.000 0.931 196 E CB 0.511 30.134 29.700 -0.128 0.000 0.954 196 E HN 0.234 nan 8.360 nan 0.000 0.439 197 E N 1.806 121.905 120.200 -0.167 0.000 2.232 197 E HA 0.144 4.493 4.350 -0.003 0.000 0.265 197 E C -0.287 176.193 176.600 -0.200 0.000 1.001 197 E CA -0.412 55.881 56.400 -0.179 0.000 0.870 197 E CB 0.461 30.126 29.700 -0.058 0.000 1.175 197 E HN 0.469 nan 8.360 nan 0.000 0.407 198 Y N 0.638 120.939 120.300 0.001 0.000 2.475 198 Y HA 0.176 4.724 4.550 -0.003 0.000 0.289 198 Y C 1.593 177.492 175.900 -0.000 0.000 1.121 198 Y CA 0.942 59.042 58.100 0.000 0.000 1.257 198 Y CB 0.150 38.610 38.460 -0.000 0.000 1.026 198 Y HN 0.806 nan 8.280 nan 0.000 0.555 199 G N 0.361 109.242 108.800 0.134 0.000 2.165 199 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.226 199 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.226 199 G C -0.833 174.112 174.900 0.074 0.000 1.035 199 G CA -0.343 44.804 45.100 0.079 0.000 0.744 199 G HN 0.083 nan 8.290 nan 0.000 0.501 200 L N 0.232 121.509 121.223 0.091 0.000 2.356 200 L HA 0.670 5.009 4.340 -0.003 0.000 0.277 200 L C 0.420 177.319 176.870 0.047 0.000 0.996 200 L CA -1.251 53.625 54.840 0.060 0.000 0.822 200 L CB 1.747 43.839 42.059 0.056 0.000 1.256 200 L HN 0.331 nan 8.230 nan 0.000 0.413 201 R N 4.268 124.785 120.500 0.029 0.000 2.265 201 R HA 0.636 4.974 4.340 -0.003 0.000 0.328 201 R C -1.493 174.815 176.300 0.014 0.000 0.969 201 R CA -0.706 55.408 56.100 0.023 0.000 0.832 201 R CB 0.864 31.176 30.300 0.019 0.000 1.139 201 R HN 0.365 nan 8.270 nan 0.000 0.457 202 L N 2.809 124.041 121.223 0.016 0.000 2.334 202 L HA 0.737 5.075 4.340 -0.003 0.000 0.273 202 L C -0.156 176.722 176.870 0.013 0.000 1.013 202 L CA -0.780 54.065 54.840 0.008 0.000 0.816 202 L CB 1.476 43.541 42.059 0.009 0.000 1.278 202 L HN 0.812 nan 8.230 nan 0.000 0.431 203 A N 1.063 123.885 122.820 0.004 0.000 2.498 203 A HA 0.799 5.117 4.320 -0.003 0.000 0.298 203 A C -0.581 177.027 177.584 0.040 0.000 1.075 203 A CA -0.404 51.649 52.037 0.027 0.000 0.714 203 A CB 1.789 20.804 19.000 0.025 0.000 1.299 203 A HN 0.705 nan 8.150 nan 0.000 0.407 204 S N 0.749 116.512 115.700 0.106 0.000 2.509 204 S HA 0.766 5.234 4.470 -0.003 0.000 0.297 204 S C -0.869 173.919 174.600 0.315 0.000 1.118 204 S CA -0.465 57.825 58.200 0.148 0.000 1.074 204 S CB 0.922 64.185 63.200 0.105 0.000 1.038 204 S HN 0.698 nan 8.310 nan 0.000 0.498 205 H N 1.065 120.169 119.070 0.057 0.000 2.609 205 H HA 0.505 5.061 4.556 -0.001 0.000 0.344 205 H C -0.631 174.670 175.328 -0.046 0.000 1.040 205 H CA -0.894 55.113 56.048 -0.068 0.000 1.216 205 H CB 1.185 30.844 29.762 -0.171 0.000 1.529 205 H HN 0.653 nan 8.280 nan 0.000 0.519 206 I N 4.258 124.775 120.570 -0.089 0.000 2.416 206 I HA 0.134 4.302 4.170 -0.003 0.000 0.288 206 I C -0.355 175.658 176.117 -0.173 0.000 1.051 206 I CA 0.133 61.412 61.300 -0.035 0.000 1.375 206 I CB 0.199 38.172 38.000 -0.045 0.000 1.407 206 I HN 0.302 nan 8.210 nan 0.000 0.516 207 F N 4.702 124.668 119.950 0.026 0.000 2.556 207 F HA 0.425 4.951 4.527 -0.002 0.000 0.327 207 F C 0.053 175.860 175.800 0.011 0.000 1.059 207 F CA -0.928 57.086 58.000 0.023 0.000 0.953 207 F CB 1.687 40.706 39.000 0.033 0.000 1.227 207 F HN -0.037 nan 8.300 nan 0.000 0.478 208 V N 3.065 123.102 119.914 0.205 0.000 2.387 208 V HA 0.062 4.180 4.120 -0.003 0.000 0.260 208 V C 0.922 177.090 176.094 0.123 0.000 1.054 208 V CA -0.022 62.351 62.300 0.122 0.000 0.967 208 V CB 0.753 32.623 31.823 0.078 0.000 1.036 208 V HN 0.788 nan 8.190 nan 0.000 0.481 209 K N 3.552 124.006 120.400 0.090 0.000 2.067 209 K HA 0.089 4.407 4.320 -0.003 0.000 0.203 209 K C 0.727 177.348 176.600 0.035 0.000 1.048 209 K CA 0.885 57.205 56.287 0.056 0.000 0.954 209 K CB 0.422 32.948 32.500 0.044 0.000 0.737 209 K HN 0.785 nan 8.250 nan 0.000 0.444 210 E N 0.056 120.276 120.200 0.033 0.000 2.352 210 E HA 0.274 4.622 4.350 -0.003 0.000 0.280 210 E C -1.585 175.028 176.600 0.022 0.000 0.930 210 E CA -0.521 55.893 56.400 0.022 0.000 0.765 210 E CB 1.473 31.182 29.700 0.015 0.000 1.219 210 E HN 0.050 nan 8.360 nan 0.000 0.434 211 I N 2.642 123.223 120.570 0.018 0.000 2.404 211 I HA 0.267 4.435 4.170 -0.003 0.000 0.293 211 I C -0.068 176.056 176.117 0.011 0.000 0.992 211 I CA -0.795 60.514 61.300 0.015 0.000 1.149 211 I CB 1.984 39.993 38.000 0.015 0.000 1.315 211 I HN 0.412 nan 8.210 nan 0.000 0.446 212 S N 5.196 120.902 115.700 0.009 0.000 2.549 212 S HA 0.088 4.556 4.470 -0.003 0.000 0.283 212 S C -0.010 174.594 174.600 0.006 0.000 1.320 212 S CA -0.509 57.695 58.200 0.007 0.000 1.058 212 S CB 0.411 63.615 63.200 0.006 0.000 0.882 212 S HN 0.496 nan 8.310 nan 0.000 0.498 213 Q N 1.493 121.296 119.800 0.005 0.000 2.283 213 Q HA -0.044 4.295 4.340 -0.003 0.000 0.301 213 Q C 0.252 176.255 176.000 0.004 0.000 1.063 213 Q CA 0.387 56.193 55.803 0.005 0.000 0.952 213 Q CB 0.081 28.822 28.738 0.004 0.000 1.166 213 Q HN 0.704 nan 8.270 nan 0.000 0.381 214 D N 0.299 120.702 120.400 0.004 0.000 3.039 214 D HA -0.183 4.456 4.640 -0.003 0.000 0.222 214 D C -0.401 175.900 176.300 0.003 0.000 1.179 214 D CA 1.232 55.234 54.000 0.003 0.000 0.880 214 D CB -0.668 40.133 40.800 0.003 0.000 1.115 214 D HN 0.574 nan 8.370 nan 0.000 0.416 215 S N -1.265 114.438 115.700 0.004 0.000 2.617 215 S HA 0.250 4.718 4.470 -0.003 0.000 0.259 215 S C 1.519 176.121 174.600 0.003 0.000 1.301 215 S CA -0.289 57.913 58.200 0.004 0.000 0.984 215 S CB 1.198 64.400 63.200 0.005 0.000 0.954 215 S HN 0.193 nan 8.310 nan 0.000 0.572 216 L N 1.266 122.491 121.223 0.003 0.000 2.043 216 L HA -0.008 4.331 4.340 -0.003 0.000 0.212 216 L C 2.579 179.450 176.870 0.002 0.000 1.075 216 L CA 2.525 57.366 54.840 0.002 0.000 0.752 216 L CB -1.581 40.479 42.059 0.001 0.000 0.891 216 L HN 0.918 nan 8.230 nan 0.000 0.432 217 A N -0.774 122.048 122.820 0.003 0.000 1.969 217 A HA 0.008 4.326 4.320 -0.003 0.000 0.218 217 A C 2.389 179.976 177.584 0.005 0.000 1.169 217 A CA 1.510 53.549 52.037 0.004 0.000 0.635 217 A CB -1.005 17.998 19.000 0.005 0.000 0.810 217 A HN 0.579 nan 8.150 nan 0.000 0.445 218 A N -0.714 122.109 122.820 0.005 0.000 2.016 218 A HA -0.000 4.318 4.320 -0.003 0.000 0.217 218 A C 2.242 179.829 177.584 0.004 0.000 1.162 218 A CA 1.161 53.201 52.037 0.005 0.000 0.662 218 A CB -0.237 18.767 19.000 0.006 0.000 0.812 218 A HN 0.532 nan 8.150 nan 0.000 0.450 219 R N -0.477 120.025 120.500 0.003 0.000 2.062 219 R HA 0.017 4.356 4.340 -0.003 0.000 0.218 219 R C 0.220 176.521 176.300 0.002 0.000 1.161 219 R CA 1.116 57.217 56.100 0.002 0.000 0.994 219 R CB -0.233 30.068 30.300 0.002 0.000 0.888 219 R HN 0.275 nan 8.270 nan 0.000 0.442 220 D N 0.151 120.552 120.400 0.001 0.000 2.352 220 D HA 0.169 4.807 4.640 -0.003 0.000 0.236 220 D C -0.045 176.256 176.300 0.000 0.000 1.148 220 D CA 0.346 54.346 54.000 0.000 0.000 0.844 220 D CB 0.691 41.491 40.800 -0.000 0.000 0.933 220 D HN 0.259 nan 8.370 nan 0.000 0.507 221 G N -0.233 108.568 108.800 0.001 0.000 2.696 221 G HA2 0.362 4.320 3.960 -0.003 0.000 0.295 221 G HA3 0.362 4.320 3.960 -0.003 0.000 0.295 221 G C -0.740 174.161 174.900 0.002 0.000 1.398 221 G CA -0.995 44.106 45.100 0.001 0.000 0.920 221 G HN -0.103 nan 8.290 nan 0.000 0.492 222 N N 0.458 119.159 118.700 0.001 0.000 3.170 222 N HA 0.363 5.102 4.740 -0.003 0.000 0.305 222 N C -0.686 174.826 175.510 0.004 0.000 1.499 222 N CA -0.196 52.856 53.050 0.003 0.000 1.110 222 N CB 1.298 39.786 38.487 0.001 0.000 1.390 222 N HN 0.470 nan 8.380 nan 0.000 0.508 223 I N -0.041 120.533 120.570 0.006 0.000 2.545 223 I HA 0.340 4.508 4.170 -0.003 0.000 0.292 223 I C -1.227 174.899 176.117 0.015 0.000 1.040 223 I CA -0.531 60.775 61.300 0.009 0.000 1.068 223 I CB 1.362 39.366 38.000 0.006 0.000 1.251 223 I HN 0.141 nan 8.210 nan 0.000 0.424 224 Q N 4.761 124.574 119.800 0.022 0.000 2.433 224 Q HA 0.402 4.740 4.340 -0.003 0.000 0.279 224 Q C -1.207 174.817 176.000 0.039 0.000 1.105 224 Q CA -0.951 54.868 55.803 0.026 0.000 0.815 224 Q CB 2.408 31.162 28.738 0.025 0.000 1.403 224 Q HN 0.553 nan 8.270 nan 0.000 0.435 225 E N -0.103 120.119 120.200 0.037 0.000 2.452 225 E HA 0.135 4.483 4.350 -0.003 0.000 0.261 225 E C 0.606 177.244 176.600 0.062 0.000 0.987 225 E CA 1.241 57.668 56.400 0.046 0.000 0.926 225 E CB 0.250 29.968 29.700 0.030 0.000 0.934 225 E HN 0.872 nan 8.360 nan 0.000 0.452 226 G N 3.240 112.098 108.800 0.097 0.000 2.217 226 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.246 226 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.246 226 G C -0.159 174.894 174.900 0.255 0.000 0.990 226 G CA -0.049 45.135 45.100 0.140 0.000 0.627 226 G HN 0.585 nan 8.290 nan 0.000 0.522 227 D N 0.378 120.880 120.400 0.169 0.000 2.443 227 D HA 0.371 5.009 4.640 -0.003 0.000 0.239 227 D C 0.626 176.986 176.300 0.098 0.000 1.136 227 D CA 0.229 54.303 54.000 0.122 0.000 0.879 227 D CB 1.887 42.716 40.800 0.048 0.000 1.195 227 D HN 0.430 nan 8.370 nan 0.000 0.443 228 V N 2.643 122.514 119.914 -0.071 0.000 2.567 228 V HA 0.198 4.316 4.120 -0.003 0.000 0.289 228 V C -0.346 175.575 176.094 -0.287 0.000 1.049 228 V CA -0.553 61.478 62.300 -0.448 0.000 0.969 228 V CB 1.610 33.043 31.823 -0.650 0.000 0.995 228 V HN 0.254 nan 8.190 nan 0.000 0.471 229 V N 8.305 128.032 119.914 -0.313 0.000 2.408 229 V HA 0.216 4.334 4.120 -0.003 0.000 0.267 229 V C 0.939 176.876 176.094 -0.262 0.000 1.047 229 V CA 0.010 62.185 62.300 -0.210 0.000 0.937 229 V CB 0.967 32.703 31.823 -0.145 0.000 0.999 229 V HN 0.883 nan 8.190 nan 0.000 0.472 230 L N 3.400 124.503 121.223 -0.200 0.000 2.298 230 L HA 0.297 4.635 4.340 -0.003 0.000 0.209 230 L C 0.878 177.662 176.870 -0.144 0.000 1.084 230 L CA 0.860 55.581 54.840 -0.199 0.000 0.816 230 L CB -0.041 41.931 42.059 -0.145 0.000 0.967 230 L HN 0.511 nan 8.230 nan 0.000 0.460 231 K N 0.142 120.478 120.400 -0.106 0.000 2.546 231 K HA 0.599 4.917 4.320 -0.003 0.000 0.264 231 K C -1.435 175.128 176.600 -0.061 0.000 0.937 231 K CA -0.508 55.734 56.287 -0.075 0.000 0.833 231 K CB 3.157 35.623 32.500 -0.058 0.000 1.378 231 K HN -0.141 nan 8.250 nan 0.000 0.432 232 I N 2.782 123.323 120.570 -0.048 0.000 2.478 232 I HA 0.198 4.366 4.170 -0.003 0.000 0.287 232 I C -0.452 175.649 176.117 -0.028 0.000 1.042 232 I CA -0.690 60.588 61.300 -0.036 0.000 1.067 232 I CB 1.689 39.669 38.000 -0.033 0.000 1.233 232 I HN 0.648 nan 8.210 nan 0.000 0.431 233 N N 4.938 123.624 118.700 -0.023 0.000 2.721 233 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 233 N C 0.893 176.392 175.510 -0.019 0.000 1.072 233 N CA 1.431 54.470 53.050 -0.018 0.000 0.710 233 N CB -1.013 37.465 38.487 -0.015 0.000 0.993 233 N HN 1.184 nan 8.380 nan 0.000 0.547 234 G N -2.766 106.020 108.800 -0.023 0.000 2.199 234 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 234 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 234 G C 0.129 175.014 174.900 -0.025 0.000 0.982 234 G CA 0.586 45.673 45.100 -0.022 0.000 0.632 234 G HN 0.518 nan 8.290 nan 0.000 0.529 235 T N 1.931 116.469 114.554 -0.027 0.000 2.733 235 T HA 0.524 4.872 4.350 -0.003 0.000 0.294 235 T C 0.693 175.370 174.700 -0.039 0.000 0.956 235 T CA -0.279 61.804 62.100 -0.028 0.000 0.987 235 T CB 2.181 71.035 68.868 -0.023 0.000 0.920 235 T HN 0.563 nan 8.240 nan 0.000 0.470 236 V N 4.691 124.580 119.914 -0.041 0.000 2.584 236 V HA 0.004 4.123 4.120 -0.003 0.000 0.303 236 V C 1.787 177.844 176.094 -0.061 0.000 1.035 236 V CA 0.735 63.001 62.300 -0.056 0.000 1.172 236 V CB 0.138 31.933 31.823 -0.046 0.000 0.896 236 V HN 1.143 nan 8.190 nan 0.000 0.486 237 T N 0.342 114.840 114.554 -0.092 0.000 3.069 237 T HA 0.134 4.482 4.350 -0.003 0.000 0.252 237 T C 0.562 175.202 174.700 -0.101 0.000 1.053 237 T CA -0.169 61.877 62.100 -0.090 0.000 0.964 237 T CB -0.052 68.754 68.868 -0.104 0.000 1.005 237 T HN 0.708 nan 8.240 nan 0.000 0.532 238 E N 1.959 122.084 120.200 -0.125 0.000 2.480 238 E HA -0.008 4.340 4.350 -0.003 0.000 0.258 238 E C 0.028 176.631 176.600 0.006 0.000 0.984 238 E CA 0.112 56.467 56.400 -0.075 0.000 0.930 238 E CB 0.056 29.730 29.700 -0.042 0.000 0.936 238 E HN 0.257 nan 8.360 nan 0.000 0.466 239 N N 1.980 120.713 118.700 0.054 0.000 2.936 239 N HA -0.256 4.482 4.740 -0.003 0.000 0.236 239 N C -0.281 175.245 175.510 0.026 0.000 0.930 239 N CA 1.230 54.309 53.050 0.048 0.000 0.966 239 N CB -1.367 37.145 38.487 0.041 0.000 1.090 239 N HN 0.599 nan 8.380 nan 0.000 0.592 240 M N 1.655 121.262 119.600 0.010 0.000 2.211 240 M HA 0.177 4.656 4.480 -0.003 0.000 0.356 240 M C 0.629 176.937 176.300 0.014 0.000 1.216 240 M CA -0.153 55.150 55.300 0.005 0.000 1.134 240 M CB 0.683 33.276 32.600 -0.011 0.000 1.564 240 M HN 0.267 nan 8.290 nan 0.000 0.463 241 S N 4.306 120.015 115.700 0.015 0.000 2.603 241 S HA 0.247 4.715 4.470 -0.003 0.000 0.268 241 S C 1.052 175.661 174.600 0.015 0.000 1.317 241 S CA -0.881 57.331 58.200 0.020 0.000 1.012 241 S CB 0.852 64.063 63.200 0.018 0.000 0.926 241 S HN 0.878 nan 8.310 nan 0.000 0.539 242 L N 0.943 122.178 121.223 0.021 0.000 2.042 242 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 242 L C 3.155 180.032 176.870 0.012 0.000 1.076 242 L CA 1.874 56.725 54.840 0.018 0.000 0.749 242 L CB -1.066 41.007 42.059 0.024 0.000 0.893 242 L HN 1.012 nan 8.230 nan 0.000 0.432 243 T N -1.305 113.256 114.554 0.011 0.000 2.833 243 T HA -0.215 4.133 4.350 -0.003 0.000 0.269 243 T C 1.355 176.058 174.700 0.005 0.000 1.054 243 T CA 2.065 64.170 62.100 0.008 0.000 1.135 243 T CB -0.142 68.731 68.868 0.009 0.000 0.869 243 T HN 0.306 nan 8.240 nan 0.000 0.466 244 D N 0.249 120.652 120.400 0.005 0.000 2.194 244 D HA 0.249 4.887 4.640 -0.003 0.000 0.204 244 D C 2.327 178.626 176.300 -0.002 0.000 0.964 244 D CA 0.964 54.965 54.000 0.002 0.000 0.846 244 D CB -0.261 40.540 40.800 0.002 0.000 0.962 244 D HN 0.498 nan 8.370 nan 0.000 0.490 245 A N 0.578 123.396 122.820 -0.002 0.000 1.930 245 A HA -0.182 4.137 4.320 -0.003 0.000 0.217 245 A C 1.995 179.577 177.584 -0.004 0.000 1.175 245 A CA 1.278 53.311 52.037 -0.006 0.000 0.627 245 A CB -0.403 18.593 19.000 -0.007 0.000 0.815 245 A HN 0.080 nan 8.150 nan 0.000 0.443 246 K N -0.694 119.706 120.400 0.000 0.000 2.009 246 K HA -0.162 4.156 4.320 -0.003 0.000 0.210 246 K C 2.046 178.646 176.600 -0.001 0.000 1.049 246 K CA 2.004 58.292 56.287 0.001 0.000 0.929 246 K CB -0.395 32.107 32.500 0.004 0.000 0.714 246 K HN 0.450 nan 8.250 nan 0.000 0.440 247 T N 1.962 116.516 114.554 -0.000 0.000 2.720 247 T HA -0.180 4.168 4.350 -0.003 0.000 0.268 247 T C 1.679 176.377 174.700 -0.003 0.000 1.037 247 T CA 1.403 63.502 62.100 -0.001 0.000 1.144 247 T CB -0.222 68.646 68.868 -0.001 0.000 0.864 247 T HN 0.186 nan 8.240 nan 0.000 0.444 248 L N 0.814 122.034 121.223 -0.005 0.000 2.093 248 L HA 0.107 4.445 4.340 -0.003 0.000 0.208 248 L C 2.076 178.942 176.870 -0.008 0.000 1.085 248 L CA 1.440 56.276 54.840 -0.007 0.000 0.755 248 L CB -0.546 41.506 42.059 -0.010 0.000 0.904 248 L HN 0.266 nan 8.230 nan 0.000 0.435 249 I N -0.603 119.963 120.570 -0.007 0.000 2.394 249 I HA -0.235 3.933 4.170 -0.003 0.000 0.251 249 I C 2.057 178.171 176.117 -0.005 0.000 1.136 249 I CA 1.244 62.540 61.300 -0.006 0.000 1.425 249 I CB -0.252 37.745 38.000 -0.005 0.000 1.079 249 I HN 0.333 nan 8.210 nan 0.000 0.425 250 E N 0.111 120.309 120.200 -0.003 0.000 2.435 250 E HA -0.089 4.260 4.350 -0.003 0.000 0.195 250 E C 2.054 178.652 176.600 -0.003 0.000 1.029 250 E CA 0.034 56.432 56.400 -0.002 0.000 0.865 250 E CB 0.056 29.755 29.700 -0.001 0.000 0.833 250 E HN 0.305 nan 8.360 nan 0.000 0.510 251 R N 1.131 121.629 120.500 -0.004 0.000 2.189 251 R HA -0.045 4.293 4.340 -0.003 0.000 0.223 251 R C 0.580 176.877 176.300 -0.004 0.000 1.092 251 R CA 1.250 57.348 56.100 -0.004 0.000 0.989 251 R CB 0.205 30.502 30.300 -0.004 0.000 0.876 251 R HN 0.017 nan 8.270 nan 0.000 0.457 252 S N 0.366 116.063 115.700 -0.005 0.000 2.217 252 S HA 0.282 4.750 4.470 -0.003 0.000 0.168 252 S C -0.622 173.975 174.600 -0.004 0.000 1.526 252 S CA -0.862 57.335 58.200 -0.005 0.000 1.150 252 S CB 0.736 63.933 63.200 -0.006 0.000 1.158 252 S HN 0.040 nan 8.310 nan 0.000 0.473 253 K N 1.380 121.778 120.400 -0.003 0.000 2.453 253 K HA 0.281 4.600 4.320 -0.003 0.000 0.280 253 K C 1.330 177.929 176.600 -0.002 0.000 1.045 253 K CA 1.148 57.433 56.287 -0.002 0.000 1.059 253 K CB 0.051 32.550 32.500 -0.002 0.000 0.901 253 K HN 0.900 nan 8.250 nan 0.000 0.475 254 G N 3.045 111.843 108.800 -0.002 0.000 2.308 254 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.221 254 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.221 254 G C -0.000 174.898 174.900 -0.003 0.000 1.032 254 G CA 0.017 45.115 45.100 -0.002 0.000 0.623 254 G HN 0.521 nan 8.290 nan 0.000 0.506 255 K N 0.111 120.509 120.400 -0.004 0.000 2.345 255 K HA 0.748 5.066 4.320 -0.003 0.000 0.255 255 K C -1.529 175.068 176.600 -0.006 0.000 0.934 255 K CA -0.972 55.312 56.287 -0.004 0.000 0.801 255 K CB 1.617 34.114 32.500 -0.005 0.000 1.137 255 K HN 0.334 nan 8.250 nan 0.000 0.424 256 L N 3.792 125.011 121.223 -0.006 0.000 2.372 256 L HA 0.469 4.807 4.340 -0.003 0.000 0.274 256 L C -1.514 175.350 176.870 -0.010 0.000 0.988 256 L CA -0.180 54.655 54.840 -0.008 0.000 0.833 256 L CB 1.377 43.431 42.059 -0.007 0.000 1.236 256 L HN 0.533 nan 8.230 nan 0.000 0.410 257 K N 6.026 126.419 120.400 -0.012 0.000 2.206 257 K HA 0.723 5.041 4.320 -0.003 0.000 0.264 257 K C -1.101 175.487 176.600 -0.020 0.000 0.967 257 K CA -0.490 55.788 56.287 -0.015 0.000 0.844 257 K CB 1.761 34.253 32.500 -0.014 0.000 1.099 257 K HN 0.644 nan 8.250 nan 0.000 0.441 258 M N 1.974 121.561 119.600 -0.022 0.000 2.550 258 M HA 0.407 4.885 4.480 -0.003 0.000 0.292 258 M C -1.188 175.092 176.300 -0.033 0.000 1.221 258 M CA -1.178 54.104 55.300 -0.030 0.000 0.873 258 M CB 2.561 35.144 32.600 -0.029 0.000 1.727 258 M HN 0.165 nan 8.290 nan 0.000 0.459 259 V N 2.653 122.540 119.914 -0.045 0.000 2.444 259 V HA 0.694 4.812 4.120 -0.003 0.000 0.294 259 V C -0.544 175.513 176.094 -0.062 0.000 1.022 259 V CA -0.715 61.557 62.300 -0.047 0.000 0.850 259 V CB 1.763 33.558 31.823 -0.047 0.000 0.992 259 V HN 0.703 nan 8.190 nan 0.000 0.426 260 V N 2.546 122.429 119.914 -0.051 0.000 3.074 260 V HA 0.815 4.933 4.120 -0.003 0.000 0.314 260 V C -0.899 175.169 176.094 -0.044 0.000 1.117 260 V CA -0.662 61.603 62.300 -0.058 0.000 1.014 260 V CB 2.046 33.846 31.823 -0.038 0.000 1.057 260 V HN 0.890 nan 8.190 nan 0.000 0.438 261 Q N 1.131 120.905 119.800 -0.043 0.000 2.345 261 Q HA 0.512 4.850 4.340 -0.003 0.000 0.275 261 Q C -0.755 175.254 176.000 0.013 0.000 1.063 261 Q CA -0.960 54.832 55.803 -0.017 0.000 0.819 261 Q CB 2.427 31.149 28.738 -0.025 0.000 1.356 261 Q HN 0.864 nan 8.270 nan 0.000 0.418 262 R N 0.000 120.516 120.500 0.026 0.000 2.786 262 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 262 R CA 0.000 56.128 56.100 0.046 0.000 0.921 262 R CB 0.000 30.320 30.300 0.034 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535