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 1jth_1_B DATA FIRST_RESID 191 DATA SEQUENCE ALSEIETRHS EIIKLENSIR ELHDMFMDMA MLVESQGEMI DRIEYNVEHA DATA SEQUENCE VDYVERAVSD TKKAVKY 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 191 A HA 0.000 nan 4.320 nan 0.000 0.244 191 A C 0.000 177.584 177.584 0.000 0.000 1.274 191 A CA 0.000 52.037 52.037 0.000 0.000 0.836 191 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 192 L N 1.848 123.070 121.223 -0.002 0.000 2.056 192 L HA -0.044 4.301 4.340 0.007 0.000 0.207 192 L C 2.703 179.572 176.870 -0.000 0.000 1.078 192 L CA 3.324 58.161 54.840 -0.005 0.000 0.749 192 L CB -0.425 41.629 42.059 -0.008 0.000 0.901 192 L HN 0.738 nan 8.230 nan 0.000 0.433 193 S N -1.175 114.526 115.700 0.002 0.000 2.370 193 S HA -0.249 4.225 4.470 0.007 0.000 0.226 193 S C 1.798 176.405 174.600 0.011 0.000 1.033 193 S CA 1.480 59.684 58.200 0.006 0.000 1.011 193 S CB -0.778 62.425 63.200 0.005 0.000 0.852 193 S HN 0.640 nan 8.310 nan 0.000 0.457 194 E N 1.151 121.357 120.200 0.010 0.000 2.047 194 E HA -0.021 4.334 4.350 0.007 0.000 0.191 194 E C 2.151 178.764 176.600 0.021 0.000 0.987 194 E CA 1.408 57.816 56.400 0.014 0.000 0.799 194 E CB -0.393 29.313 29.700 0.010 0.000 0.752 194 E HN 0.594 nan 8.360 nan 0.000 0.449 195 I N 1.242 121.823 120.570 0.018 0.000 2.286 195 I HA -0.264 3.910 4.170 0.007 0.000 0.248 195 I C 2.624 178.768 176.117 0.046 0.000 1.115 195 I CA 1.137 62.452 61.300 0.025 0.000 1.392 195 I CB -0.253 37.751 38.000 0.006 0.000 1.065 195 I HN 0.159 nan 8.210 nan 0.000 0.418 196 E N 0.643 120.863 120.200 0.034 0.000 2.072 196 E HA -0.184 4.170 4.350 0.007 0.000 0.191 196 E C 2.088 178.741 176.600 0.089 0.000 0.985 196 E CA 1.723 58.155 56.400 0.053 0.000 0.801 196 E CB 0.117 29.832 29.700 0.025 0.000 0.750 196 E HN 0.396 nan 8.360 nan 0.000 0.452 197 T N 0.568 115.155 114.554 0.054 0.000 2.746 197 T HA -0.116 4.239 4.350 0.007 0.000 0.267 197 T C 1.856 176.581 174.700 0.042 0.000 1.039 197 T CA 1.236 63.361 62.100 0.042 0.000 1.142 197 T CB -0.167 68.715 68.868 0.024 0.000 0.866 197 T HN 0.161 nan 8.240 nan 0.000 0.444 198 R N -0.186 120.342 120.500 0.048 0.000 2.081 198 R HA -0.095 4.250 4.340 0.007 0.000 0.235 198 R C 2.421 178.749 176.300 0.046 0.000 1.131 198 R CA 1.577 57.699 56.100 0.038 0.000 0.960 198 R CB -0.384 29.938 30.300 0.038 0.000 0.856 198 R HN 0.555 nan 8.270 nan 0.000 0.436 199 H N 0.068 119.136 119.070 -0.004 0.000 2.321 199 H HA -0.044 4.509 4.556 -0.004 0.000 0.300 199 H C 2.220 177.545 175.328 -0.005 0.000 1.087 199 H CA 2.049 58.095 56.048 -0.004 0.000 1.319 199 H CB -0.227 29.532 29.762 -0.004 0.000 1.379 199 H HN 0.032 nan 8.280 nan 0.000 0.501 200 S N -0.472 115.230 115.700 0.004 0.000 2.370 200 S HA -0.181 4.293 4.470 0.007 0.000 0.226 200 S C 2.009 176.554 174.600 -0.091 0.000 1.033 200 S CA 1.508 59.679 58.200 -0.048 0.000 1.011 200 S CB -0.259 62.964 63.200 0.039 0.000 0.852 200 S HN 0.525 nan 8.310 nan 0.000 0.457 201 E N 0.934 121.100 120.200 -0.057 0.000 2.077 201 E HA -0.075 4.279 4.350 0.007 0.000 0.193 201 E C 2.121 178.675 176.600 -0.077 0.000 0.989 201 E CA 1.078 57.447 56.400 -0.051 0.000 0.800 201 E CB -0.491 29.192 29.700 -0.027 0.000 0.746 201 E HN 0.598 nan 8.360 nan 0.000 0.452 202 I N 0.956 121.464 120.570 -0.103 0.000 2.226 202 I HA -0.251 3.923 4.170 0.007 0.000 0.245 202 I C 2.239 178.273 176.117 -0.138 0.000 1.100 202 I CA 0.677 61.912 61.300 -0.109 0.000 1.374 202 I CB -0.186 37.751 38.000 -0.104 0.000 1.057 202 I HN 0.075 nan 8.210 nan 0.000 0.413 203 I N 0.937 121.375 120.570 -0.220 0.000 2.252 203 I HA -0.276 3.898 4.170 0.007 0.000 0.245 203 I C 2.503 178.556 176.117 -0.106 0.000 1.102 203 I CA 1.498 62.685 61.300 -0.188 0.000 1.385 203 I CB -1.168 36.679 38.000 -0.254 0.000 1.064 203 I HN 0.300 nan 8.210 nan 0.000 0.414 204 K N 0.796 121.141 120.400 -0.092 0.000 2.147 204 K HA -0.208 4.117 4.320 0.007 0.000 0.205 204 K C 2.186 178.757 176.600 -0.050 0.000 1.049 204 K CA 1.130 57.383 56.287 -0.057 0.000 0.936 204 K CB -0.039 32.434 32.500 -0.046 0.000 0.722 204 K HN 0.120 nan 8.250 nan 0.000 0.446 205 L N 1.829 123.019 121.223 -0.055 0.000 2.044 205 L HA -0.087 4.257 4.340 0.007 0.000 0.205 205 L C 2.258 179.102 176.870 -0.043 0.000 1.075 205 L CA 1.838 56.651 54.840 -0.045 0.000 0.747 205 L CB -0.556 41.477 42.059 -0.043 0.000 0.903 205 L HN 0.278 nan 8.230 nan 0.000 0.435 206 E N -0.814 119.355 120.200 -0.052 0.000 2.118 206 E HA -0.264 4.090 4.350 0.007 0.000 0.195 206 E C 1.730 178.306 176.600 -0.040 0.000 0.992 206 E CA 1.397 57.769 56.400 -0.047 0.000 0.804 206 E CB -0.037 29.630 29.700 -0.054 0.000 0.741 206 E HN 0.524 nan 8.360 nan 0.000 0.458 207 N N 0.134 118.810 118.700 -0.040 0.000 2.188 207 N HA -0.119 4.625 4.740 0.007 0.000 0.184 207 N C 1.809 177.305 175.510 -0.025 0.000 1.018 207 N CA 1.215 54.247 53.050 -0.030 0.000 0.858 207 N CB -0.478 37.991 38.487 -0.029 0.000 0.989 207 N HN 0.060 nan 8.380 nan 0.000 0.426 208 S N 0.370 116.053 115.700 -0.028 0.000 2.383 208 S HA 0.105 4.579 4.470 0.007 0.000 0.227 208 S C 1.915 176.499 174.600 -0.027 0.000 1.026 208 S CA 0.425 58.609 58.200 -0.028 0.000 0.981 208 S CB -0.119 63.062 63.200 -0.031 0.000 0.818 208 S HN 0.207 nan 8.310 nan 0.000 0.472 209 I N 0.898 121.453 120.570 -0.025 0.000 2.546 209 I HA -0.077 4.097 4.170 0.007 0.000 0.255 209 I C 2.598 178.720 176.117 0.007 0.000 1.163 209 I CA 0.761 62.051 61.300 -0.017 0.000 1.457 209 I CB -0.137 37.852 38.000 -0.018 0.000 1.092 209 I HN 0.214 nan 8.210 nan 0.000 0.434 210 R N 0.521 121.019 120.500 -0.004 0.000 2.090 210 R HA -0.110 4.234 4.340 0.007 0.000 0.228 210 R C 2.007 178.340 176.300 0.055 0.000 1.110 210 R CA 1.100 57.205 56.100 0.008 0.000 0.973 210 R CB -0.166 30.121 30.300 -0.021 0.000 0.869 210 R HN 0.438 nan 8.270 nan 0.000 0.440 211 E N 0.541 120.754 120.200 0.021 0.000 2.150 211 E HA -0.178 4.177 4.350 0.007 0.000 0.193 211 E C 1.797 178.399 176.600 0.003 0.000 0.985 211 E CA 0.710 57.120 56.400 0.015 0.000 0.814 211 E CB -0.009 29.687 29.700 -0.007 0.000 0.752 211 E HN 0.086 nan 8.360 nan 0.000 0.466 212 L N 1.063 122.275 121.223 -0.020 0.000 2.072 212 L HA -0.161 4.183 4.340 0.007 0.000 0.205 212 L C 2.408 179.241 176.870 -0.061 0.000 1.079 212 L CA 1.735 56.517 54.840 -0.096 0.000 0.752 212 L CB -0.579 41.403 42.059 -0.128 0.000 0.906 212 L HN 0.242 nan 8.230 nan 0.000 0.436 213 H N -0.563 118.477 119.070 -0.049 0.000 2.319 213 H HA -0.178 4.385 4.556 0.012 0.000 0.299 213 H C 1.488 176.848 175.328 0.054 0.000 1.092 213 H CA 2.074 58.137 56.048 0.024 0.000 1.302 213 H CB 0.063 29.840 29.762 0.025 0.000 1.373 213 H HN 0.353 nan 8.280 nan 0.000 0.497 214 D N 0.488 120.963 120.400 0.124 0.000 2.144 214 D HA -0.144 4.501 4.640 0.007 0.000 0.199 214 D C 2.542 178.847 176.300 0.007 0.000 0.984 214 D CA 0.976 55.012 54.000 0.059 0.000 0.834 214 D CB -0.302 40.554 40.800 0.093 0.000 0.955 214 D HN 0.463 nan 8.370 nan 0.000 0.465 215 M N -0.641 118.960 119.600 0.001 0.000 2.108 215 M HA -0.127 4.357 4.480 0.007 0.000 0.261 215 M C 2.193 178.559 176.300 0.110 0.000 1.066 215 M CA 1.268 56.574 55.300 0.011 0.000 1.107 215 M CB -0.312 32.254 32.600 -0.057 0.000 1.356 215 M HN 0.005 nan 8.290 nan 0.000 0.406 216 F N -0.114 119.784 119.950 -0.086 0.000 2.186 216 F HA -0.230 4.301 4.527 0.006 0.000 0.299 216 F C 2.501 178.225 175.800 -0.126 0.000 1.090 216 F CA 0.296 58.236 58.000 -0.098 0.000 1.307 216 F CB 0.028 38.965 39.000 -0.105 0.000 1.019 216 F HN 0.117 nan 8.300 nan 0.000 0.489 217 M N -0.116 119.481 119.600 -0.004 0.000 2.086 217 M HA -0.226 4.258 4.480 0.007 0.000 0.261 217 M C 1.558 177.844 176.300 -0.022 0.000 1.067 217 M CA 1.603 56.855 55.300 -0.080 0.000 1.116 217 M CB -1.262 31.247 32.600 -0.152 0.000 1.348 217 M HN 0.032 nan 8.290 nan 0.000 0.407 218 D N -0.183 120.220 120.400 0.005 0.000 2.178 218 D HA -0.128 4.517 4.640 0.007 0.000 0.202 218 D C 1.994 178.306 176.300 0.020 0.000 0.974 218 D CA 0.872 54.880 54.000 0.013 0.000 0.841 218 D CB -0.229 40.583 40.800 0.020 0.000 0.953 218 D HN 0.350 nan 8.370 nan 0.000 0.478 219 M N 0.467 120.096 119.600 0.048 0.000 2.099 219 M HA -0.141 4.343 4.480 0.007 0.000 0.262 219 M C 2.042 178.337 176.300 -0.008 0.000 1.067 219 M CA 1.627 56.954 55.300 0.045 0.000 1.124 219 M CB 0.076 32.749 32.600 0.122 0.000 1.353 219 M HN -0.002 nan 8.290 nan 0.000 0.410 220 A N 0.393 123.188 122.820 -0.041 0.000 1.940 220 A HA -0.238 4.086 4.320 0.007 0.000 0.219 220 A C 2.208 179.768 177.584 -0.040 0.000 1.176 220 A CA 2.005 54.002 52.037 -0.067 0.000 0.631 220 A CB -0.847 18.096 19.000 -0.095 0.000 0.814 220 A HN 0.735 nan 8.150 nan 0.000 0.446 221 M N -0.582 119.002 119.600 -0.026 0.000 2.067 221 M HA -0.105 4.379 4.480 0.007 0.000 0.260 221 M C 1.978 178.270 176.300 -0.014 0.000 1.069 221 M CA 1.750 57.039 55.300 -0.018 0.000 1.117 221 M CB -0.280 32.314 32.600 -0.010 0.000 1.334 221 M HN 0.409 nan 8.290 nan 0.000 0.407 222 L N -0.479 120.739 121.223 -0.008 0.000 2.042 222 L HA -0.214 4.130 4.340 0.007 0.000 0.210 222 L C 2.372 179.237 176.870 -0.009 0.000 1.076 222 L CA 1.008 55.845 54.840 -0.005 0.000 0.749 222 L CB -0.751 41.310 42.059 0.002 0.000 0.893 222 L HN 0.211 nan 8.230 nan 0.000 0.432 223 V N -0.118 119.787 119.914 -0.015 0.000 2.343 223 V HA -0.301 3.823 4.120 0.007 0.000 0.247 223 V C 2.482 178.563 176.094 -0.021 0.000 1.051 223 V CA 2.044 64.332 62.300 -0.019 0.000 1.036 223 V CB -0.424 31.381 31.823 -0.030 0.000 0.654 223 V HN 0.521 nan 8.190 nan 0.000 0.451 224 E N -0.209 119.976 120.200 -0.025 0.000 2.106 224 E HA -0.224 4.130 4.350 0.007 0.000 0.192 224 E C 2.410 178.999 176.600 -0.019 0.000 0.984 224 E CA 1.399 57.785 56.400 -0.024 0.000 0.806 224 E CB -0.176 29.509 29.700 -0.026 0.000 0.750 224 E HN 0.533 nan 8.360 nan 0.000 0.458 225 S N -0.051 115.640 115.700 -0.016 0.000 2.368 225 S HA -0.196 4.279 4.470 0.007 0.000 0.225 225 S C 1.964 176.557 174.600 -0.011 0.000 1.030 225 S CA 1.452 59.644 58.200 -0.013 0.000 0.999 225 S CB -0.154 63.039 63.200 -0.010 0.000 0.844 225 S HN 0.345 nan 8.310 nan 0.000 0.459 226 Q N -0.132 119.662 119.800 -0.010 0.000 2.224 226 Q HA 0.021 4.366 4.340 0.007 0.000 0.203 226 Q C 2.292 178.287 176.000 -0.008 0.000 0.970 226 Q CA 1.013 56.811 55.803 -0.007 0.000 0.865 226 Q CB -0.520 28.215 28.738 -0.005 0.000 0.922 226 Q HN 0.712 nan 8.270 nan 0.000 0.445 227 G N 1.211 110.004 108.800 -0.011 0.000 2.432 227 G HA2 -0.254 3.710 3.960 0.007 0.000 0.219 227 G HA3 -0.254 3.710 3.960 0.007 0.000 0.219 227 G C 1.040 175.933 174.900 -0.012 0.000 1.135 227 G CA 0.580 45.673 45.100 -0.012 0.000 0.767 227 G HN 0.354 nan 8.290 nan 0.000 0.550 228 E N -0.460 119.731 120.200 -0.015 0.000 2.152 228 E HA 0.012 4.366 4.350 0.007 0.000 0.192 228 E C 2.289 178.880 176.600 -0.015 0.000 0.983 228 E CA 0.555 56.944 56.400 -0.019 0.000 0.818 228 E CB -0.164 29.523 29.700 -0.022 0.000 0.758 228 E HN 0.461 nan 8.360 nan 0.000 0.467 229 M N 0.700 120.295 119.600 -0.010 0.000 2.254 229 M HA -0.080 4.405 4.480 0.007 0.000 0.265 229 M C 2.002 178.303 176.300 0.002 0.000 1.066 229 M CA 1.230 56.528 55.300 -0.005 0.000 1.123 229 M CB 0.158 32.756 32.600 -0.004 0.000 1.388 229 M HN 0.076 nan 8.290 nan 0.000 0.425 230 I N 0.265 120.836 120.570 0.002 0.000 2.252 230 I HA -0.299 3.875 4.170 0.007 0.000 0.245 230 I C 1.711 177.837 176.117 0.016 0.000 1.102 230 I CA 1.038 62.343 61.300 0.008 0.000 1.385 230 I CB -0.603 37.400 38.000 0.005 0.000 1.064 230 I HN 0.268 nan 8.210 nan 0.000 0.414 231 D N 0.989 121.394 120.400 0.008 0.000 2.116 231 D HA -0.194 4.450 4.640 0.007 0.000 0.193 231 D C 2.309 178.629 176.300 0.034 0.000 0.998 231 D CA 1.392 55.399 54.000 0.011 0.000 0.836 231 D CB -0.276 40.514 40.800 -0.016 0.000 0.951 231 D HN 0.329 nan 8.370 nan 0.000 0.449 232 R N 0.176 120.688 120.500 0.020 0.000 2.073 232 R HA -0.029 4.315 4.340 0.007 0.000 0.234 232 R C 2.680 179.036 176.300 0.093 0.000 1.134 232 R CA 0.692 56.821 56.100 0.047 0.000 0.952 232 R CB -0.404 29.903 30.300 0.012 0.000 0.850 232 R HN 0.244 nan 8.270 nan 0.000 0.433 233 I N 1.025 121.627 120.570 0.053 0.000 2.208 233 I HA -0.297 3.877 4.170 0.007 0.000 0.245 233 I C 2.715 178.865 176.117 0.056 0.000 1.097 233 I CA 1.428 62.754 61.300 0.043 0.000 1.363 233 I CB -0.340 37.674 38.000 0.023 0.000 1.051 233 I HN 0.304 nan 8.210 nan 0.000 0.413 234 E N 0.478 120.718 120.200 0.066 0.000 2.085 234 E HA -0.317 4.038 4.350 0.007 0.000 0.194 234 E C 2.287 178.950 176.600 0.105 0.000 0.994 234 E CA 1.635 58.077 56.400 0.070 0.000 0.801 234 E CB -0.247 29.494 29.700 0.067 0.000 0.743 234 E HN 0.506 nan 8.360 nan 0.000 0.453 235 Y N 1.596 121.894 120.300 -0.004 0.000 2.145 235 Y HA -0.179 4.376 4.550 0.007 0.000 0.286 235 Y C 1.915 177.817 175.900 0.004 0.000 1.145 235 Y CA 2.042 60.142 58.100 0.000 0.000 1.148 235 Y CB -0.256 38.194 38.460 -0.017 0.000 0.981 235 Y HN 0.112 nan 8.280 nan 0.000 0.507 236 N N -0.395 118.329 118.700 0.039 0.000 2.244 236 N HA -0.145 4.599 4.740 0.007 0.000 0.183 236 N C 1.928 177.401 175.510 -0.062 0.000 1.016 236 N CA 1.412 54.424 53.050 -0.063 0.000 0.866 236 N CB -0.527 37.950 38.487 -0.017 0.000 0.980 236 N HN 0.289 nan 8.380 nan 0.000 0.430 237 V N 1.481 121.378 119.914 -0.028 0.000 2.379 237 V HA -0.159 3.965 4.120 0.007 0.000 0.245 237 V C 1.942 178.014 176.094 -0.038 0.000 1.044 237 V CA 1.454 63.739 62.300 -0.024 0.000 1.036 237 V CB -0.402 31.419 31.823 -0.004 0.000 0.664 237 V HN 0.319 nan 8.190 nan 0.000 0.453 238 E N -0.524 119.646 120.200 -0.051 0.000 2.110 238 E HA -0.268 4.086 4.350 0.007 0.000 0.193 238 E C 2.145 178.693 176.600 -0.086 0.000 0.988 238 E CA 1.545 57.910 56.400 -0.058 0.000 0.804 238 E CB -0.253 29.412 29.700 -0.057 0.000 0.745 238 E HN 0.727 nan 8.360 nan 0.000 0.458 239 H N 0.585 119.496 119.070 -0.264 0.000 2.321 239 H HA -0.060 4.500 4.556 0.007 0.000 0.300 239 H C 1.968 177.157 175.328 -0.232 0.000 1.087 239 H CA 1.878 57.749 56.048 -0.296 0.000 1.319 239 H CB -0.043 29.439 29.762 -0.466 0.000 1.379 239 H HN 0.168 nan 8.280 nan 0.000 0.501 240 A N -0.221 122.529 122.820 -0.117 0.000 1.898 240 A HA -0.103 4.221 4.320 0.007 0.000 0.216 240 A C 2.662 180.235 177.584 -0.019 0.000 1.181 240 A CA 1.474 53.451 52.037 -0.100 0.000 0.620 240 A CB -0.881 18.084 19.000 -0.058 0.000 0.819 240 A HN 0.324 nan 8.150 nan 0.000 0.442 241 V N 0.896 120.795 119.914 -0.024 0.000 2.282 241 V HA -0.296 3.829 4.120 0.007 0.000 0.249 241 V C 2.197 178.297 176.094 0.009 0.000 1.057 241 V CA 2.435 64.731 62.300 -0.005 0.000 1.032 241 V CB -0.809 31.007 31.823 -0.012 0.000 0.645 241 V HN 0.526 nan 8.190 nan 0.000 0.447 242 D N -1.315 119.084 120.400 -0.001 0.000 2.144 242 D HA -0.168 4.476 4.640 0.007 0.000 0.199 242 D C 2.072 178.407 176.300 0.058 0.000 0.984 242 D CA 1.381 55.387 54.000 0.009 0.000 0.834 242 D CB -0.261 40.525 40.800 -0.022 0.000 0.955 242 D HN 0.475 nan 8.370 nan 0.000 0.465 243 Y N 1.221 121.423 120.300 -0.164 0.000 2.089 243 Y HA -0.167 4.388 4.550 0.007 0.000 0.282 243 Y C 2.655 178.513 175.900 -0.069 0.000 1.139 243 Y CA 0.350 58.376 58.100 -0.124 0.000 1.123 243 Y CB -0.911 37.480 38.460 -0.115 0.000 0.980 243 Y HN -0.184 nan 8.280 nan 0.000 0.493 244 V N 0.023 120.010 119.914 0.122 0.000 2.332 244 V HA -0.312 3.812 4.120 0.007 0.000 0.248 244 V C 2.245 178.352 176.094 0.022 0.000 1.055 244 V CA 2.220 64.554 62.300 0.057 0.000 1.038 244 V CB -0.650 31.198 31.823 0.041 0.000 0.651 244 V HN 0.395 nan 8.190 nan 0.000 0.450 245 E N 0.034 120.243 120.200 0.014 0.000 2.110 245 E HA -0.251 4.103 4.350 0.007 0.000 0.193 245 E C 2.448 179.039 176.600 -0.016 0.000 0.988 245 E CA 1.237 57.636 56.400 -0.002 0.000 0.804 245 E CB -0.051 29.646 29.700 -0.005 0.000 0.745 245 E HN 0.506 nan 8.360 nan 0.000 0.458 246 R N -0.177 120.303 120.500 -0.033 0.000 2.075 246 R HA -0.032 4.312 4.340 0.007 0.000 0.226 246 R C 2.228 178.502 176.300 -0.045 0.000 1.114 246 R CA 1.062 57.129 56.100 -0.055 0.000 0.972 246 R CB -0.202 30.033 30.300 -0.109 0.000 0.869 246 R HN 0.163 nan 8.270 nan 0.000 0.437 247 A N 0.456 123.254 122.820 -0.037 0.000 1.883 247 A HA -0.164 4.161 4.320 0.007 0.000 0.217 247 A C 2.201 179.779 177.584 -0.010 0.000 1.186 247 A CA 1.774 53.798 52.037 -0.022 0.000 0.624 247 A CB -0.892 18.107 19.000 -0.001 0.000 0.822 247 A HN 0.290 nan 8.150 nan 0.000 0.444 248 V N -0.493 119.419 119.914 -0.005 0.000 2.453 248 V HA -0.150 3.974 4.120 0.007 0.000 0.247 248 V C 2.579 178.672 176.094 -0.002 0.000 1.048 248 V CA 2.594 64.893 62.300 -0.001 0.000 1.049 248 V CB -0.377 31.446 31.823 0.000 0.000 0.672 248 V HN 0.553 nan 8.190 nan 0.000 0.457 249 S N 0.021 115.718 115.700 -0.006 0.000 2.368 249 S HA -0.197 4.277 4.470 0.007 0.000 0.225 249 S C 1.646 176.249 174.600 0.006 0.000 1.030 249 S CA 1.665 59.864 58.200 -0.002 0.000 0.999 249 S CB -0.450 62.745 63.200 -0.008 0.000 0.844 249 S HN 0.703 nan 8.310 nan 0.000 0.459 250 D N 1.197 121.596 120.400 -0.003 0.000 2.092 250 D HA -0.114 4.530 4.640 0.007 0.000 0.193 250 D C 2.426 178.736 176.300 0.016 0.000 0.994 250 D CA 1.962 55.963 54.000 0.003 0.000 0.828 250 D CB -0.947 39.846 40.800 -0.012 0.000 0.963 250 D HN 0.588 nan 8.370 nan 0.000 0.450 251 T N -1.054 113.506 114.554 0.010 0.000 2.833 251 T HA -0.152 4.202 4.350 0.007 0.000 0.269 251 T C 1.872 176.582 174.700 0.016 0.000 1.054 251 T CA 1.461 63.568 62.100 0.013 0.000 1.135 251 T CB -0.054 68.818 68.868 0.007 0.000 0.869 251 T HN 0.060 nan 8.240 nan 0.000 0.466 252 K N 0.610 121.017 120.400 0.012 0.000 2.057 252 K HA -0.031 4.293 4.320 0.007 0.000 0.206 252 K C 2.536 179.145 176.600 0.015 0.000 1.050 252 K CA 0.773 57.063 56.287 0.005 0.000 0.935 252 K CB 0.006 32.506 32.500 -0.000 0.000 0.715 252 K HN 0.079 nan 8.250 nan 0.000 0.439 253 K N 0.535 120.966 120.400 0.052 0.000 2.026 253 K HA -0.107 4.217 4.320 0.007 0.000 0.208 253 K C 2.107 178.819 176.600 0.187 0.000 1.048 253 K CA 1.396 57.764 56.287 0.135 0.000 0.929 253 K CB -0.502 32.091 32.500 0.156 0.000 0.713 253 K HN 0.234 nan 8.250 nan 0.000 0.439 254 A N 1.144 124.038 122.820 0.124 0.000 1.859 254 A HA -0.186 4.139 4.320 0.007 0.000 0.217 254 A C 2.511 180.145 177.584 0.084 0.000 1.198 254 A CA 2.278 54.385 52.037 0.116 0.000 0.629 254 A CB -1.016 18.020 19.000 0.059 0.000 0.830 254 A HN 0.081 nan 8.150 nan 0.000 0.446 255 V N 0.513 120.445 119.914 0.030 0.000 2.278 255 V HA -0.354 3.770 4.120 0.007 0.000 0.251 255 V C 2.590 178.653 176.094 -0.052 0.000 1.062 255 V CA 2.615 64.911 62.300 -0.006 0.000 1.038 255 V CB -0.749 31.063 31.823 -0.018 0.000 0.646 255 V HN 0.724 nan 8.190 nan 0.000 0.447 256 K N -1.220 119.112 120.400 -0.112 0.000 2.074 256 K HA -0.180 4.145 4.320 0.007 0.000 0.209 256 K C 0.661 176.993 176.600 -0.447 0.000 1.048 256 K CA 1.439 57.535 56.287 -0.319 0.000 0.926 256 K CB -0.087 32.121 32.500 -0.486 0.000 0.713 256 K HN 0.521 nan 8.250 nan 0.000 0.444 257 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 257 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 257 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 257 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 257 Y HN 0.000 nan 8.280 nan 0.000 0.758