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 1sfc_1_J DATA FIRST_RESID 186 DATA SEQUENCE SISKQALSEI ETRHSEIIKL ENSIRELHDM FMDMAMLVES QGEMIDRIEY DATA SEQUENCE NVEHAVDYVE RAVSDTKKAV KYQS 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 186 S HA 0.000 nan 4.470 nan 0.000 0.000 186 S C 0.000 174.600 174.600 0.000 0.000 0.000 186 S CA 0.000 58.200 58.200 0.000 0.000 0.000 186 S CB 0.000 63.200 63.200 0.000 0.000 0.000 187 I N 3.526 124.095 120.570 -0.000 0.000 2.162 187 I HA -0.095 4.075 4.170 -0.001 0.000 0.238 187 I C 2.953 179.069 176.117 -0.001 0.000 1.076 187 I CA 1.897 63.197 61.300 -0.000 0.000 1.353 187 I CB -0.423 37.577 38.000 -0.001 0.000 1.063 187 I HN 0.609 nan 8.210 nan 0.000 0.408 188 S N 0.665 116.364 115.700 -0.001 0.000 2.414 188 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 188 S C 1.881 176.480 174.600 -0.002 0.000 1.022 188 S CA 0.425 58.624 58.200 -0.002 0.000 0.958 188 S CB -0.310 62.888 63.200 -0.003 0.000 0.797 188 S HN 0.319 nan 8.310 nan 0.000 0.493 189 K N 1.369 121.769 120.400 -0.002 0.000 1.987 189 K HA -0.214 4.106 4.320 -0.001 0.000 0.216 189 K C 2.553 179.153 176.600 0.000 0.000 1.051 189 K CA 1.814 58.100 56.287 -0.001 0.000 0.942 189 K CB -0.415 32.084 32.500 -0.001 0.000 0.722 189 K HN 0.500 nan 8.250 nan 0.000 0.444 190 Q N 0.633 120.434 119.800 0.001 0.000 2.135 190 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 190 Q C 2.043 178.045 176.000 0.003 0.000 0.981 190 Q CA 1.588 57.393 55.803 0.002 0.000 0.856 190 Q CB -0.136 28.603 28.738 0.002 0.000 0.902 190 Q HN 0.374 nan 8.270 nan 0.000 0.425 191 A N 0.818 123.639 122.820 0.002 0.000 1.940 191 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 191 A C 1.959 179.544 177.584 0.002 0.000 1.176 191 A CA 1.455 53.493 52.037 0.002 0.000 0.631 191 A CB -0.651 18.349 19.000 0.000 0.000 0.814 191 A HN 0.500 nan 8.150 nan 0.000 0.446 192 L N -0.499 120.724 121.223 -0.000 0.000 2.109 192 L HA 0.026 4.366 4.340 -0.001 0.000 0.207 192 L C 2.203 179.075 176.870 0.003 0.000 1.086 192 L CA 2.420 57.259 54.840 -0.002 0.000 0.760 192 L CB -0.572 41.483 42.059 -0.007 0.000 0.910 192 L HN 0.203 nan 8.230 nan 0.000 0.437 193 S N -0.751 114.952 115.700 0.005 0.000 2.555 193 S HA -0.095 4.374 4.470 -0.001 0.000 0.230 193 S C 1.678 176.286 174.600 0.014 0.000 0.978 193 S CA 0.954 59.160 58.200 0.010 0.000 0.934 193 S CB -0.123 63.081 63.200 0.007 0.000 0.766 193 S HN 0.511 nan 8.310 nan 0.000 0.533 194 E N 1.056 121.264 120.200 0.013 0.000 2.307 194 E HA 0.251 4.601 4.350 -0.001 0.000 0.195 194 E C 1.475 178.089 176.600 0.023 0.000 0.975 194 E CA 0.308 56.718 56.400 0.016 0.000 0.878 194 E CB -0.009 29.698 29.700 0.011 0.000 0.845 194 E HN 0.424 nan 8.360 nan 0.000 0.488 195 I N 0.505 121.088 120.570 0.021 0.000 3.251 195 I HA -0.047 4.123 4.170 -0.001 0.000 0.277 195 I C 1.541 177.689 176.117 0.050 0.000 1.268 195 I CA 0.582 61.899 61.300 0.028 0.000 1.449 195 I CB 0.091 38.096 38.000 0.009 0.000 1.083 195 I HN 0.142 nan 8.210 nan 0.000 0.464 196 E N 0.266 120.494 120.200 0.046 0.000 2.057 196 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 196 E C 2.040 178.695 176.600 0.091 0.000 0.969 196 E CA 1.216 57.658 56.400 0.070 0.000 0.812 196 E CB 0.040 29.764 29.700 0.040 0.000 0.777 196 E HN 0.275 nan 8.360 nan 0.000 0.455 197 T N 1.348 115.934 114.554 0.053 0.000 2.635 197 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 197 T C 1.846 176.571 174.700 0.041 0.000 1.040 197 T CA 1.557 63.680 62.100 0.038 0.000 1.156 197 T CB -0.244 68.638 68.868 0.024 0.000 0.863 197 T HN 0.105 nan 8.240 nan 0.000 0.430 198 R N -0.197 120.332 120.500 0.048 0.000 2.091 198 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 198 R C 2.401 178.736 176.300 0.057 0.000 1.136 198 R CA 2.071 58.197 56.100 0.044 0.000 0.959 198 R CB -0.424 29.904 30.300 0.045 0.000 0.856 198 R HN 0.551 nan 8.270 nan 0.000 0.437 199 H N 0.324 119.394 119.070 -0.001 0.000 2.387 199 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 199 H C 2.208 177.536 175.328 -0.001 0.000 1.090 199 H CA 2.275 58.322 56.048 -0.001 0.000 1.332 199 H CB -0.130 29.631 29.762 -0.002 0.000 1.386 199 H HN 0.334 nan 8.280 nan 0.000 0.516 200 S N 0.197 115.861 115.700 -0.061 0.000 2.348 200 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 200 S C 1.967 176.496 174.600 -0.119 0.000 1.033 200 S CA 1.142 59.276 58.200 -0.111 0.000 1.010 200 S CB -0.265 62.925 63.200 -0.015 0.000 0.891 200 S HN 0.471 nan 8.310 nan 0.000 0.442 201 E N 1.591 121.753 120.200 -0.064 0.000 2.114 201 E HA -0.144 4.205 4.350 -0.001 0.000 0.199 201 E C 2.180 178.736 176.600 -0.073 0.000 1.008 201 E CA 1.274 57.644 56.400 -0.050 0.000 0.810 201 E CB -0.556 29.129 29.700 -0.025 0.000 0.739 201 E HN 0.514 nan 8.360 nan 0.000 0.456 202 I N 1.040 121.545 120.570 -0.108 0.000 2.110 202 I HA -0.208 3.962 4.170 -0.001 0.000 0.236 202 I C 2.636 178.666 176.117 -0.145 0.000 1.068 202 I CA 0.975 62.206 61.300 -0.114 0.000 1.333 202 I CB -1.203 36.728 38.000 -0.115 0.000 1.054 202 I HN 0.065 nan 8.210 nan 0.000 0.402 203 I N 0.724 121.140 120.570 -0.256 0.000 2.700 203 I HA -0.286 3.884 4.170 -0.001 0.000 0.261 203 I C 2.456 178.505 176.117 -0.112 0.000 1.219 203 I CA 0.895 62.078 61.300 -0.194 0.000 1.463 203 I CB -0.342 37.502 38.000 -0.260 0.000 1.092 203 I HN 0.238 nan 8.210 nan 0.000 0.452 204 K N 1.953 122.291 120.400 -0.103 0.000 1.984 204 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 204 K C 2.056 178.631 176.600 -0.041 0.000 1.046 204 K CA 1.548 57.800 56.287 -0.058 0.000 0.934 204 K CB -0.680 31.791 32.500 -0.049 0.000 0.717 204 K HN 0.210 nan 8.250 nan 0.000 0.438 205 L N 1.068 122.266 121.223 -0.041 0.000 1.989 205 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 205 L C 2.450 179.307 176.870 -0.022 0.000 1.071 205 L CA 2.352 57.178 54.840 -0.025 0.000 0.749 205 L CB -0.606 41.439 42.059 -0.024 0.000 0.890 205 L HN 0.566 nan 8.230 nan 0.000 0.431 206 E N -0.012 120.166 120.200 -0.036 0.000 2.147 206 E HA -0.316 4.034 4.350 -0.001 0.000 0.199 206 E C 1.732 178.318 176.600 -0.023 0.000 1.005 206 E CA 1.977 58.357 56.400 -0.032 0.000 0.810 206 E CB -0.023 29.648 29.700 -0.048 0.000 0.736 206 E HN 0.517 nan 8.360 nan 0.000 0.460 207 N N 0.033 118.718 118.700 -0.025 0.000 2.084 207 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 207 N C 1.873 177.385 175.510 0.003 0.000 1.030 207 N CA 1.493 54.535 53.050 -0.013 0.000 0.849 207 N CB -0.457 38.020 38.487 -0.016 0.000 1.012 207 N HN 0.052 nan 8.380 nan 0.000 0.423 208 S N 0.623 116.326 115.700 0.005 0.000 2.359 208 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 208 S C 2.023 176.647 174.600 0.040 0.000 1.035 208 S CA 0.757 58.969 58.200 0.020 0.000 1.018 208 S CB -0.286 62.924 63.200 0.017 0.000 0.876 208 S HN 0.276 nan 8.310 nan 0.000 0.448 209 I N 0.981 121.572 120.570 0.035 0.000 2.286 209 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 209 I C 2.674 178.839 176.117 0.079 0.000 1.115 209 I CA 1.143 62.477 61.300 0.056 0.000 1.392 209 I CB -0.306 37.712 38.000 0.030 0.000 1.065 209 I HN 0.202 nan 8.210 nan 0.000 0.418 210 R N 0.371 120.894 120.500 0.037 0.000 2.120 210 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 210 R C 2.222 178.582 176.300 0.099 0.000 1.123 210 R CA 1.413 57.529 56.100 0.027 0.000 0.975 210 R CB -0.198 30.091 30.300 -0.019 0.000 0.866 210 R HN 0.448 nan 8.270 nan 0.000 0.446 211 E N 0.630 120.877 120.200 0.079 0.000 2.047 211 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 211 E C 1.955 178.625 176.600 0.117 0.000 0.987 211 E CA 0.799 57.248 56.400 0.081 0.000 0.799 211 E CB 0.000 29.729 29.700 0.048 0.000 0.752 211 E HN 0.090 nan 8.360 nan 0.000 0.449 212 L N 1.786 123.090 121.223 0.136 0.000 2.013 212 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 212 L C 2.539 179.591 176.870 0.303 0.000 1.073 212 L CA 2.279 57.236 54.840 0.196 0.000 0.753 212 L CB -0.862 41.326 42.059 0.215 0.000 0.890 212 L HN 0.381 nan 8.230 nan 0.000 0.432 213 H N -0.890 118.280 119.070 0.167 0.000 2.390 213 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 213 H C 1.632 177.046 175.328 0.143 0.000 1.106 213 H CA 2.118 58.258 56.048 0.154 0.000 1.297 213 H CB 0.037 29.839 29.762 0.067 0.000 1.375 213 H HN 0.438 nan 8.280 nan 0.000 0.509 214 D N -0.010 120.533 120.400 0.238 0.000 2.117 214 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 214 D C 2.507 178.835 176.300 0.046 0.000 0.982 214 D CA 0.776 54.859 54.000 0.138 0.000 0.828 214 D CB -0.037 40.831 40.800 0.113 0.000 0.967 214 D HN 0.291 nan 8.370 nan 0.000 0.464 215 M N -0.287 119.331 119.600 0.030 0.000 2.084 215 M HA -0.153 4.326 4.480 -0.001 0.000 0.259 215 M C 2.199 178.423 176.300 -0.126 0.000 1.072 215 M CA 1.308 56.559 55.300 -0.081 0.000 1.107 215 M CB -1.417 31.090 32.600 -0.155 0.000 1.299 215 M HN 0.049 nan 8.290 nan 0.000 0.413 216 F N 0.610 120.518 119.950 -0.070 0.000 2.091 216 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 216 F C 2.576 178.299 175.800 -0.128 0.000 1.103 216 F CA 1.396 59.336 58.000 -0.100 0.000 1.228 216 F CB -0.674 38.252 39.000 -0.122 0.000 0.984 216 F HN 0.123 nan 8.300 nan 0.000 0.477 217 M N -0.448 119.145 119.600 -0.011 0.000 2.159 217 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 217 M C 1.702 177.990 176.300 -0.020 0.000 1.063 217 M CA 1.461 56.727 55.300 -0.058 0.000 1.110 217 M CB -1.178 31.361 32.600 -0.101 0.000 1.374 217 M HN 0.087 nan 8.290 nan 0.000 0.411 218 D N -0.081 120.306 120.400 -0.022 0.000 2.084 218 D HA -0.096 4.544 4.640 -0.001 0.000 0.196 218 D C 2.130 178.407 176.300 -0.038 0.000 0.985 218 D CA 0.973 54.957 54.000 -0.026 0.000 0.826 218 D CB -0.129 40.654 40.800 -0.029 0.000 0.978 218 D HN 0.166 nan 8.370 nan 0.000 0.456 219 M N 0.976 120.536 119.600 -0.066 0.000 2.082 219 M HA -0.175 4.305 4.480 -0.001 0.000 0.258 219 M C 2.354 178.636 176.300 -0.030 0.000 1.071 219 M CA 1.214 56.472 55.300 -0.071 0.000 1.103 219 M CB -1.190 31.333 32.600 -0.128 0.000 1.307 219 M HN -0.009 nan 8.290 nan 0.000 0.409 220 A N 0.086 122.903 122.820 -0.004 0.000 1.884 220 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 220 A C 2.284 179.866 177.584 -0.003 0.000 1.197 220 A CA 2.288 54.331 52.037 0.010 0.000 0.637 220 A CB -0.835 18.177 19.000 0.021 0.000 0.827 220 A HN 0.527 nan 8.150 nan 0.000 0.450 221 M N -0.626 118.970 119.600 -0.006 0.000 2.080 221 M HA -0.124 4.356 4.480 -0.001 0.000 0.260 221 M C 2.160 178.454 176.300 -0.010 0.000 1.068 221 M CA 1.717 57.014 55.300 -0.006 0.000 1.109 221 M CB -0.745 31.852 32.600 -0.005 0.000 1.342 221 M HN 0.482 nan 8.290 nan 0.000 0.405 222 L N -0.384 120.829 121.223 -0.017 0.000 2.005 222 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 222 L C 2.454 179.312 176.870 -0.020 0.000 1.072 222 L CA 1.265 56.093 54.840 -0.020 0.000 0.744 222 L CB -1.070 40.973 42.059 -0.027 0.000 0.895 222 L HN 0.269 nan 8.230 nan 0.000 0.433 223 V N -2.527 117.374 119.914 -0.021 0.000 2.867 223 V HA -0.217 3.903 4.120 -0.001 0.000 0.260 223 V C 2.085 178.169 176.094 -0.017 0.000 1.099 223 V CA 1.855 64.143 62.300 -0.020 0.000 1.122 223 V CB -0.614 31.198 31.823 -0.019 0.000 0.708 223 V HN 0.575 nan 8.190 nan 0.000 0.490 224 E N 1.131 121.323 120.200 -0.013 0.000 2.033 224 E HA -0.125 4.225 4.350 -0.001 0.000 0.189 224 E C 2.254 178.847 176.600 -0.012 0.000 0.979 224 E CA 1.202 57.596 56.400 -0.010 0.000 0.802 224 E CB -0.142 29.555 29.700 -0.004 0.000 0.763 224 E HN 0.615 nan 8.360 nan 0.000 0.449 225 S N 0.799 116.493 115.700 -0.011 0.000 2.419 225 S HA -0.168 4.302 4.470 -0.001 0.000 0.235 225 S C 1.816 176.406 174.600 -0.017 0.000 1.019 225 S CA 1.107 59.301 58.200 -0.011 0.000 0.982 225 S CB -0.164 63.032 63.200 -0.008 0.000 0.789 225 S HN 0.331 nan 8.310 nan 0.000 0.490 226 Q N 0.235 120.022 119.800 -0.021 0.000 2.245 226 Q HA 0.025 4.365 4.340 -0.001 0.000 0.201 226 Q C 2.434 178.411 176.000 -0.038 0.000 0.955 226 Q CA 0.911 56.697 55.803 -0.028 0.000 0.870 226 Q CB -0.383 28.338 28.738 -0.028 0.000 0.945 226 Q HN 0.618 nan 8.270 nan 0.000 0.461 227 G N 1.153 109.931 108.800 -0.037 0.000 2.501 227 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 227 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 227 G C 1.127 175.987 174.900 -0.067 0.000 1.114 227 G CA 0.697 45.767 45.100 -0.051 0.000 0.757 227 G HN 0.382 nan 8.290 nan 0.000 0.559 228 E N -0.632 119.539 120.200 -0.048 0.000 2.285 228 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 228 E C 2.208 178.768 176.600 -0.068 0.000 0.997 228 E CA 0.423 56.796 56.400 -0.046 0.000 0.845 228 E CB -0.108 29.583 29.700 -0.016 0.000 0.782 228 E HN 0.537 nan 8.360 nan 0.000 0.491 229 M N -0.128 119.433 119.600 -0.064 0.000 2.466 229 M HA 0.086 4.565 4.480 -0.001 0.000 0.265 229 M C 1.627 177.869 176.300 -0.097 0.000 1.122 229 M CA 0.696 55.957 55.300 -0.064 0.000 1.157 229 M CB 0.255 32.831 32.600 -0.041 0.000 1.352 229 M HN 0.098 nan 8.290 nan 0.000 0.464 230 I N 1.493 122.000 120.570 -0.105 0.000 2.315 230 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 230 I C 1.574 177.567 176.117 -0.207 0.000 1.117 230 I CA 1.541 62.767 61.300 -0.122 0.000 1.404 230 I CB -0.650 37.292 38.000 -0.097 0.000 1.071 230 I HN 0.441 nan 8.210 nan 0.000 0.419 231 D N 0.527 120.751 120.400 -0.294 0.000 2.234 231 D HA -0.203 4.436 4.640 -0.001 0.000 0.205 231 D C 2.084 177.870 176.300 -0.856 0.000 0.962 231 D CA 0.562 54.208 54.000 -0.590 0.000 0.855 231 D CB -0.498 39.916 40.800 -0.643 0.000 0.951 231 D HN 0.208 nan 8.370 nan 0.000 0.500 232 R N 0.553 120.781 120.500 -0.453 0.000 2.120 232 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 232 R C 1.985 178.198 176.300 -0.144 0.000 1.123 232 R CA 0.891 56.859 56.100 -0.220 0.000 0.975 232 R CB -0.249 30.016 30.300 -0.059 0.000 0.866 232 R HN 0.229 nan 8.270 nan 0.000 0.446 233 I N 0.412 120.888 120.570 -0.158 0.000 2.252 233 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 233 I C 2.481 178.535 176.117 -0.104 0.000 1.102 233 I CA 1.318 62.562 61.300 -0.093 0.000 1.385 233 I CB -0.315 37.635 38.000 -0.083 0.000 1.064 233 I HN 0.354 nan 8.210 nan 0.000 0.414 234 E N 0.506 120.592 120.200 -0.190 0.000 2.072 234 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 234 E C 2.277 178.848 176.600 -0.049 0.000 0.985 234 E CA 1.313 57.626 56.400 -0.144 0.000 0.801 234 E CB 0.014 29.598 29.700 -0.194 0.000 0.750 234 E HN 0.383 nan 8.360 nan 0.000 0.452 235 Y N 1.210 121.446 120.300 -0.106 0.000 2.145 235 Y HA -0.173 4.376 4.550 -0.000 0.000 0.286 235 Y C 2.217 177.977 175.900 -0.232 0.000 1.145 235 Y CA 1.082 59.070 58.100 -0.185 0.000 1.148 235 Y CB -0.943 37.453 38.460 -0.107 0.000 0.981 235 Y HN 0.130 nan 8.280 nan 0.000 0.507 236 N N -0.153 118.589 118.700 0.070 0.000 2.142 236 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 236 N C 2.074 177.594 175.510 0.016 0.000 1.023 236 N CA 1.322 54.419 53.050 0.077 0.000 0.852 236 N CB -0.783 37.757 38.487 0.089 0.000 0.998 236 N HN 0.161 nan 8.380 nan 0.000 0.424 237 V N 1.630 121.535 119.914 -0.014 0.000 2.343 237 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 237 V C 2.149 178.206 176.094 -0.063 0.000 1.051 237 V CA 1.464 63.750 62.300 -0.023 0.000 1.036 237 V CB -0.504 31.302 31.823 -0.027 0.000 0.654 237 V HN 0.317 nan 8.190 nan 0.000 0.451 238 E N -0.728 119.406 120.200 -0.110 0.000 2.049 238 E HA -0.261 4.089 4.350 -0.001 0.000 0.198 238 E C 2.278 178.745 176.600 -0.221 0.000 1.007 238 E CA 1.746 58.044 56.400 -0.169 0.000 0.809 238 E CB -0.201 29.363 29.700 -0.226 0.000 0.749 238 E HN 0.677 nan 8.360 nan 0.000 0.450 239 H N -0.276 118.667 119.070 -0.212 0.000 2.353 239 H HA -0.046 4.510 4.556 -0.001 0.000 0.300 239 H C 2.091 177.028 175.328 -0.652 0.000 1.090 239 H CA 1.247 56.972 56.048 -0.537 0.000 1.327 239 H CB -0.582 28.864 29.762 -0.526 0.000 1.383 239 H HN 0.221 nan 8.280 nan 0.000 0.508 240 A N 0.894 123.635 122.820 -0.132 0.000 1.859 240 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 240 A C 2.875 180.456 177.584 -0.005 0.000 1.198 240 A CA 2.369 54.417 52.037 0.018 0.000 0.629 240 A CB -1.104 17.930 19.000 0.056 0.000 0.830 240 A HN 0.221 nan 8.150 nan 0.000 0.446 241 V N 0.581 120.474 119.914 -0.036 0.000 2.324 241 V HA -0.313 3.806 4.120 -0.001 0.000 0.250 241 V C 2.264 178.345 176.094 -0.023 0.000 1.060 241 V CA 2.477 64.765 62.300 -0.020 0.000 1.042 241 V CB -1.061 30.744 31.823 -0.031 0.000 0.650 241 V HN 0.523 nan 8.190 nan 0.000 0.450 242 D N -0.835 119.512 120.400 -0.089 0.000 2.108 242 D HA -0.192 4.448 4.640 -0.001 0.000 0.190 242 D C 2.100 178.424 176.300 0.040 0.000 0.995 242 D CA 1.662 55.619 54.000 -0.070 0.000 0.834 242 D CB -0.496 40.206 40.800 -0.162 0.000 0.967 242 D HN 0.461 nan 8.370 nan 0.000 0.446 243 Y N 0.837 121.168 120.300 0.051 0.000 2.096 243 Y HA -0.207 4.342 4.550 -0.001 0.000 0.278 243 Y C 2.643 178.553 175.900 0.018 0.000 1.192 243 Y CA 0.304 58.422 58.100 0.030 0.000 1.143 243 Y CB -1.256 37.222 38.460 0.031 0.000 0.963 243 Y HN -0.108 nan 8.280 nan 0.000 0.505 244 V N 0.052 120.072 119.914 0.176 0.000 2.295 244 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 244 V C 2.164 178.298 176.094 0.066 0.000 1.049 244 V CA 2.038 64.397 62.300 0.097 0.000 1.024 244 V CB -0.657 31.206 31.823 0.066 0.000 0.648 244 V HN 0.394 nan 8.190 nan 0.000 0.447 245 E N -0.092 120.141 120.200 0.055 0.000 2.070 245 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 245 E C 2.474 179.099 176.600 0.041 0.000 1.004 245 E CA 1.281 57.702 56.400 0.036 0.000 0.805 245 E CB -0.213 29.502 29.700 0.026 0.000 0.744 245 E HN 0.431 nan 8.360 nan 0.000 0.451 246 R N 0.260 120.801 120.500 0.068 0.000 2.096 246 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 246 R C 2.179 178.502 176.300 0.039 0.000 1.127 246 R CA 1.188 57.326 56.100 0.063 0.000 0.968 246 R CB -0.841 29.522 30.300 0.105 0.000 0.861 246 R HN 0.186 nan 8.270 nan 0.000 0.440 247 A N 0.760 123.607 122.820 0.045 0.000 1.873 247 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 247 A C 2.529 180.114 177.584 0.002 0.000 1.186 247 A CA 1.402 53.451 52.037 0.020 0.000 0.616 247 A CB -0.574 18.442 19.000 0.027 0.000 0.823 247 A HN 0.078 nan 8.150 nan 0.000 0.442 248 V N -0.464 119.454 119.914 0.008 0.000 2.237 248 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 248 V C 2.796 178.879 176.094 -0.018 0.000 1.046 248 V CA 2.381 64.678 62.300 -0.004 0.000 1.007 248 V CB -0.983 30.841 31.823 0.002 0.000 0.638 248 V HN 0.657 nan 8.190 nan 0.000 0.445 249 S N -0.254 115.439 115.700 -0.011 0.000 2.369 249 S HA -0.303 4.166 4.470 -0.001 0.000 0.225 249 S C 1.823 176.393 174.600 -0.049 0.000 1.043 249 S CA 2.301 60.488 58.200 -0.021 0.000 1.074 249 S CB -0.583 62.614 63.200 -0.005 0.000 0.962 249 S HN 0.675 nan 8.310 nan 0.000 0.433 250 D N -0.038 120.334 120.400 -0.045 0.000 2.117 250 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 250 D C 2.099 178.332 176.300 -0.112 0.000 0.987 250 D CA 1.341 55.294 54.000 -0.078 0.000 0.829 250 D CB -0.975 39.797 40.800 -0.047 0.000 0.961 250 D HN 0.398 nan 8.370 nan 0.000 0.460 251 T N 0.074 114.583 114.554 -0.074 0.000 2.803 251 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 251 T C 1.792 176.435 174.700 -0.095 0.000 1.052 251 T CA 1.359 63.414 62.100 -0.074 0.000 1.136 251 T CB 0.102 68.945 68.868 -0.042 0.000 0.864 251 T HN 0.095 nan 8.240 nan 0.000 0.467 252 K N 0.286 120.631 120.400 -0.093 0.000 2.021 252 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 252 K C 2.271 178.774 176.600 -0.161 0.000 1.047 252 K CA 1.094 57.325 56.287 -0.093 0.000 0.943 252 K CB 0.024 32.488 32.500 -0.061 0.000 0.725 252 K HN 0.195 nan 8.250 nan 0.000 0.439 253 K N 0.406 120.666 120.400 -0.233 0.000 2.044 253 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 253 K C 2.150 178.288 176.600 -0.771 0.000 1.049 253 K CA 1.551 57.561 56.287 -0.461 0.000 0.927 253 K CB -0.318 31.888 32.500 -0.490 0.000 0.713 253 K HN 0.219 nan 8.250 nan 0.000 0.443 254 A N 1.054 123.545 122.820 -0.547 0.000 1.986 254 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 254 A C 2.390 179.860 177.584 -0.190 0.000 1.171 254 A CA 1.687 53.495 52.037 -0.383 0.000 0.640 254 A CB -0.723 18.170 19.000 -0.177 0.000 0.811 254 A HN 0.120 nan 8.150 nan 0.000 0.451 255 V N -0.130 119.695 119.914 -0.148 0.000 2.379 255 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 255 V C 2.444 178.536 176.094 -0.003 0.000 1.044 255 V CA 2.228 64.496 62.300 -0.053 0.000 1.036 255 V CB -0.521 31.275 31.823 -0.044 0.000 0.664 255 V HN 0.571 nan 8.190 nan 0.000 0.453 256 K N -0.705 119.689 120.400 -0.010 0.000 2.026 256 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 256 K C 2.152 178.894 176.600 0.236 0.000 1.048 256 K CA 1.673 58.024 56.287 0.106 0.000 0.929 256 K CB -0.387 32.203 32.500 0.149 0.000 0.713 256 K HN 0.415 nan 8.250 nan 0.000 0.439 257 Y N 1.437 121.738 120.300 0.002 0.000 2.403 257 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 257 Y C 2.024 177.925 175.900 0.001 0.000 1.143 257 Y CA 0.692 58.793 58.100 0.002 0.000 1.257 257 Y CB -0.894 37.567 38.460 0.002 0.000 0.984 257 Y HN 0.248 nan 8.280 nan 0.000 0.550 258 Q N 0.695 120.584 119.800 0.149 0.000 2.452 258 Q HA 0.127 4.467 4.340 -0.001 0.000 0.214 258 Q C 0.004 176.042 176.000 0.065 0.000 0.966 258 Q CA 0.513 56.364 55.803 0.082 0.000 0.964 258 Q CB 0.053 28.817 28.738 0.043 0.000 0.992 258 Q HN 0.334 nan 8.270 nan 0.000 0.517 259 S N 0.000 115.748 115.700 0.079 0.000 0.000 259 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 259 S CA 0.000 58.232 58.200 0.053 0.000 0.000 259 S CB 0.000 63.221 63.200 0.034 0.000 0.000 259 S HN 0.000 nan 8.310 nan 0.000 0.000