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_B DATA FIRST_RESID 188 DATA SEQUENCE SKQALSEIET RHSEIIKLEN SIRELHDMFM DMAMLVESQG EMIDRIEYNV DATA SEQUENCE EHAVDYVERA VSDTKKAVKY QS 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 188 S HA 0.000 nan 4.470 nan 0.000 0.000 188 S C 0.000 174.600 174.600 0.000 0.000 0.000 188 S CA 0.000 58.200 58.200 0.000 0.000 0.000 188 S CB 0.000 63.200 63.200 0.001 0.000 0.000 189 K N 2.410 122.810 120.400 0.000 0.000 2.333 189 K HA 0.239 4.560 4.320 0.002 0.000 0.241 189 K C 0.984 177.585 176.600 0.001 0.000 1.193 189 K CA -0.308 55.979 56.287 -0.000 0.000 1.142 189 K CB 0.587 33.086 32.500 -0.001 0.000 1.731 189 K HN 0.766 nan 8.250 nan 0.000 0.344 190 Q N 0.991 120.793 119.800 0.002 0.000 2.398 190 Q HA 0.010 4.351 4.340 0.002 0.000 0.204 190 Q C 1.253 177.256 176.000 0.004 0.000 0.932 190 Q CA 0.599 56.404 55.803 0.003 0.000 0.916 190 Q CB 0.225 28.965 28.738 0.004 0.000 1.024 190 Q HN 0.437 nan 8.270 nan 0.000 0.504 191 A N 1.384 124.206 122.820 0.003 0.000 1.986 191 A HA -0.204 4.118 4.320 0.002 0.000 0.220 191 A C 2.008 179.595 177.584 0.005 0.000 1.171 191 A CA 1.414 53.453 52.037 0.004 0.000 0.640 191 A CB -0.677 18.324 19.000 0.002 0.000 0.811 191 A HN 0.479 nan 8.150 nan 0.000 0.451 192 L N -0.449 120.776 121.223 0.003 0.000 2.093 192 L HA -0.090 4.251 4.340 0.002 0.000 0.208 192 L C 2.583 179.457 176.870 0.008 0.000 1.085 192 L CA 2.327 57.168 54.840 0.002 0.000 0.755 192 L CB -0.536 41.523 42.059 -0.002 0.000 0.904 192 L HN 0.359 nan 8.230 nan 0.000 0.435 193 S N -0.608 115.097 115.700 0.008 0.000 2.359 193 S HA -0.240 4.232 4.470 0.002 0.000 0.224 193 S C 1.858 176.468 174.600 0.017 0.000 1.035 193 S CA 1.731 59.938 58.200 0.012 0.000 1.018 193 S CB -0.345 62.861 63.200 0.009 0.000 0.876 193 S HN 0.659 nan 8.310 nan 0.000 0.448 194 E N 0.635 120.844 120.200 0.015 0.000 2.017 194 E HA -0.129 4.222 4.350 0.002 0.000 0.193 194 E C 2.163 178.779 176.600 0.028 0.000 0.997 194 E CA 1.603 58.014 56.400 0.018 0.000 0.804 194 E CB -0.421 29.287 29.700 0.014 0.000 0.757 194 E HN 0.558 nan 8.360 nan 0.000 0.448 195 I N 1.146 121.731 120.570 0.025 0.000 2.236 195 I HA -0.320 3.851 4.170 0.002 0.000 0.249 195 I C 2.517 178.671 176.117 0.062 0.000 1.102 195 I CA 1.374 62.695 61.300 0.034 0.000 1.365 195 I CB -0.270 37.739 38.000 0.014 0.000 1.051 195 I HN 0.166 nan 8.210 nan 0.000 0.420 196 E N 0.015 120.246 120.200 0.051 0.000 2.152 196 E HA -0.155 4.197 4.350 0.002 0.000 0.192 196 E C 2.094 178.750 176.600 0.093 0.000 0.983 196 E CA 1.360 57.806 56.400 0.078 0.000 0.818 196 E CB 0.156 29.883 29.700 0.045 0.000 0.758 196 E HN 0.361 nan 8.360 nan 0.000 0.467 197 T N 0.046 114.634 114.554 0.056 0.000 2.701 197 T HA -0.141 4.210 4.350 0.002 0.000 0.263 197 T C 1.793 176.515 174.700 0.037 0.000 1.040 197 T CA 1.202 63.325 62.100 0.038 0.000 1.147 197 T CB -0.162 68.720 68.868 0.023 0.000 0.865 197 T HN 0.132 nan 8.240 nan 0.000 0.426 198 R N -0.149 120.378 120.500 0.045 0.000 2.096 198 R HA -0.228 4.114 4.340 0.002 0.000 0.240 198 R C 2.371 178.699 176.300 0.046 0.000 1.139 198 R CA 2.223 58.346 56.100 0.039 0.000 0.952 198 R CB -0.493 29.833 30.300 0.045 0.000 0.854 198 R HN 0.504 nan 8.270 nan 0.000 0.436 199 H N -0.072 118.998 119.070 0.001 0.000 2.319 199 H HA -0.106 4.452 4.556 0.003 0.000 0.297 199 H C 2.207 177.535 175.328 0.001 0.000 1.097 199 H CA 2.313 58.361 56.048 0.000 0.000 1.285 199 H CB -0.448 29.314 29.762 -0.000 0.000 1.368 199 H HN 0.208 nan 8.280 nan 0.000 0.495 200 S N -0.554 115.091 115.700 -0.092 0.000 2.370 200 S HA -0.179 4.293 4.470 0.002 0.000 0.226 200 S C 2.034 176.556 174.600 -0.130 0.000 1.033 200 S CA 1.476 59.598 58.200 -0.129 0.000 1.011 200 S CB -0.214 62.972 63.200 -0.024 0.000 0.852 200 S HN 0.527 nan 8.310 nan 0.000 0.457 201 E N 0.943 121.097 120.200 -0.077 0.000 2.031 201 E HA -0.106 4.245 4.350 0.002 0.000 0.193 201 E C 2.151 178.705 176.600 -0.076 0.000 0.994 201 E CA 1.303 57.669 56.400 -0.056 0.000 0.800 201 E CB -0.527 29.157 29.700 -0.026 0.000 0.752 201 E HN 0.599 nan 8.360 nan 0.000 0.447 202 I N 1.585 122.098 120.570 -0.095 0.000 2.208 202 I HA -0.261 3.910 4.170 0.002 0.000 0.245 202 I C 2.673 178.715 176.117 -0.126 0.000 1.097 202 I CA 1.114 62.361 61.300 -0.089 0.000 1.363 202 I CB -0.488 37.477 38.000 -0.059 0.000 1.051 202 I HN 0.132 nan 8.210 nan 0.000 0.413 203 I N -0.867 119.562 120.570 -0.235 0.000 2.546 203 I HA -0.192 3.979 4.170 0.002 0.000 0.255 203 I C 2.476 178.528 176.117 -0.109 0.000 1.163 203 I CA 1.268 62.456 61.300 -0.187 0.000 1.457 203 I CB -0.414 37.426 38.000 -0.267 0.000 1.092 203 I HN 0.023 nan 8.210 nan 0.000 0.434 204 K N 1.801 122.140 120.400 -0.102 0.000 2.057 204 K HA -0.167 4.154 4.320 0.002 0.000 0.207 204 K C 2.034 178.611 176.600 -0.038 0.000 1.049 204 K CA 1.760 58.012 56.287 -0.058 0.000 0.931 204 K CB -0.573 31.898 32.500 -0.049 0.000 0.714 204 K HN 0.409 nan 8.250 nan 0.000 0.440 205 L N 1.322 122.522 121.223 -0.039 0.000 2.056 205 L HA -0.059 4.282 4.340 0.002 0.000 0.207 205 L C 2.178 179.039 176.870 -0.014 0.000 1.078 205 L CA 1.947 56.775 54.840 -0.020 0.000 0.749 205 L CB -0.672 41.376 42.059 -0.018 0.000 0.901 205 L HN 0.434 nan 8.230 nan 0.000 0.433 206 E N -0.744 119.440 120.200 -0.026 0.000 2.118 206 E HA -0.247 4.105 4.350 0.002 0.000 0.195 206 E C 1.772 178.364 176.600 -0.013 0.000 0.992 206 E CA 1.244 57.632 56.400 -0.020 0.000 0.804 206 E CB -0.030 29.652 29.700 -0.030 0.000 0.741 206 E HN 0.607 nan 8.360 nan 0.000 0.458 207 N N 0.207 118.897 118.700 -0.017 0.000 2.084 207 N HA -0.111 4.631 4.740 0.002 0.000 0.190 207 N C 1.990 177.504 175.510 0.007 0.000 1.030 207 N CA 1.302 54.347 53.050 -0.008 0.000 0.849 207 N CB -0.338 38.141 38.487 -0.013 0.000 1.012 207 N HN 0.050 nan 8.380 nan 0.000 0.423 208 S N 1.520 117.225 115.700 0.009 0.000 2.348 208 S HA 0.019 4.491 4.470 0.002 0.000 0.221 208 S C 2.101 176.728 174.600 0.045 0.000 1.033 208 S CA 0.551 58.765 58.200 0.023 0.000 1.010 208 S CB -0.264 62.946 63.200 0.017 0.000 0.891 208 S HN 0.255 nan 8.310 nan 0.000 0.442 209 I N 1.249 121.845 120.570 0.044 0.000 2.502 209 I HA -0.223 3.949 4.170 0.002 0.000 0.258 209 I C 2.535 178.710 176.117 0.097 0.000 1.172 209 I CA 0.864 62.206 61.300 0.070 0.000 1.430 209 I CB -0.172 37.855 38.000 0.045 0.000 1.086 209 I HN 0.159 nan 8.210 nan 0.000 0.440 210 R N 0.658 121.193 120.500 0.059 0.000 2.062 210 R HA -0.080 4.261 4.340 0.002 0.000 0.226 210 R C 2.023 178.386 176.300 0.105 0.000 1.125 210 R CA 1.170 57.303 56.100 0.056 0.000 0.966 210 R CB -0.526 29.781 30.300 0.012 0.000 0.861 210 R HN 0.473 nan 8.270 nan 0.000 0.433 211 E N 0.823 121.067 120.200 0.074 0.000 2.038 211 E HA -0.206 4.145 4.350 0.002 0.000 0.195 211 E C 2.003 178.658 176.600 0.092 0.000 1.000 211 E CA 1.072 57.511 56.400 0.066 0.000 0.803 211 E CB -0.263 29.458 29.700 0.035 0.000 0.750 211 E HN 0.011 nan 8.360 nan 0.000 0.448 212 L N 1.352 122.643 121.223 0.114 0.000 2.042 212 L HA -0.221 4.121 4.340 0.002 0.000 0.210 212 L C 2.471 179.513 176.870 0.287 0.000 1.076 212 L CA 1.903 56.839 54.840 0.161 0.000 0.749 212 L CB -0.668 41.508 42.059 0.196 0.000 0.893 212 L HN 0.270 nan 8.230 nan 0.000 0.432 213 H N -0.488 118.683 119.070 0.168 0.000 2.319 213 H HA -0.167 4.391 4.556 0.002 0.000 0.299 213 H C 1.591 177.012 175.328 0.155 0.000 1.092 213 H CA 2.180 58.327 56.048 0.166 0.000 1.302 213 H CB -0.046 29.764 29.762 0.079 0.000 1.373 213 H HN 0.391 nan 8.280 nan 0.000 0.497 214 D N 0.457 121.031 120.400 0.290 0.000 2.117 214 D HA -0.139 4.503 4.640 0.002 0.000 0.197 214 D C 2.446 178.774 176.300 0.047 0.000 0.987 214 D CA 0.881 54.981 54.000 0.168 0.000 0.829 214 D CB -0.486 40.408 40.800 0.156 0.000 0.961 214 D HN 0.316 nan 8.370 nan 0.000 0.460 215 M N -0.448 119.170 119.600 0.030 0.000 2.089 215 M HA -0.180 4.302 4.480 0.002 0.000 0.257 215 M C 1.658 177.885 176.300 -0.121 0.000 1.071 215 M CA 1.388 56.643 55.300 -0.075 0.000 1.096 215 M CB -0.336 32.176 32.600 -0.146 0.000 1.330 215 M HN -0.049 nan 8.290 nan 0.000 0.403 216 F N -1.033 118.868 119.950 -0.082 0.000 2.186 216 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 216 F C 2.086 177.813 175.800 -0.121 0.000 1.090 216 F CA 1.097 59.036 58.000 -0.101 0.000 1.307 216 F CB -0.489 38.436 39.000 -0.125 0.000 1.019 216 F HN 0.138 nan 8.300 nan 0.000 0.489 217 M N -0.333 119.273 119.600 0.010 0.000 2.159 217 M HA -0.183 4.298 4.480 0.002 0.000 0.263 217 M C 1.730 178.029 176.300 -0.002 0.000 1.063 217 M CA 1.426 56.706 55.300 -0.033 0.000 1.110 217 M CB -1.136 31.425 32.600 -0.066 0.000 1.374 217 M HN 0.083 nan 8.290 nan 0.000 0.411 218 D N 0.036 120.432 120.400 -0.007 0.000 2.084 218 D HA -0.134 4.508 4.640 0.002 0.000 0.194 218 D C 2.124 178.414 176.300 -0.017 0.000 0.990 218 D CA 1.124 55.117 54.000 -0.012 0.000 0.826 218 D CB -0.135 40.652 40.800 -0.022 0.000 0.971 218 D HN 0.216 nan 8.370 nan 0.000 0.453 219 M N 0.946 120.527 119.600 -0.033 0.000 2.073 219 M HA -0.158 4.323 4.480 0.002 0.000 0.258 219 M C 2.416 178.717 176.300 0.001 0.000 1.070 219 M CA 1.052 56.334 55.300 -0.030 0.000 1.103 219 M CB -1.165 31.400 32.600 -0.059 0.000 1.321 219 M HN -0.032 nan 8.290 nan 0.000 0.405 220 A N 1.073 123.908 122.820 0.024 0.000 1.884 220 A HA -0.272 4.050 4.320 0.002 0.000 0.219 220 A C 2.199 179.789 177.584 0.011 0.000 1.197 220 A CA 2.847 54.900 52.037 0.026 0.000 0.637 220 A CB -0.906 18.111 19.000 0.029 0.000 0.827 220 A HN 0.688 nan 8.150 nan 0.000 0.450 221 M N -1.095 118.508 119.600 0.006 0.000 2.229 221 M HA 0.048 4.529 4.480 0.002 0.000 0.264 221 M C 1.806 178.106 176.300 0.000 0.000 1.063 221 M CA 1.760 57.062 55.300 0.004 0.000 1.114 221 M CB -0.519 32.084 32.600 0.005 0.000 1.387 221 M HN 0.259 nan 8.290 nan 0.000 0.420 222 L N 0.589 121.809 121.223 -0.004 0.000 2.005 222 L HA -0.111 4.230 4.340 0.002 0.000 0.207 222 L C 2.894 179.759 176.870 -0.007 0.000 1.072 222 L CA 1.416 56.251 54.840 -0.008 0.000 0.744 222 L CB -0.860 41.190 42.059 -0.015 0.000 0.895 222 L HN 0.486 nan 8.230 nan 0.000 0.433 223 V N -1.706 118.204 119.914 -0.006 0.000 2.626 223 V HA -0.225 3.897 4.120 0.002 0.000 0.252 223 V C 2.184 178.276 176.094 -0.003 0.000 1.067 223 V CA 1.939 64.236 62.300 -0.005 0.000 1.081 223 V CB -0.456 31.365 31.823 -0.002 0.000 0.686 223 V HN 0.614 nan 8.190 nan 0.000 0.468 224 E N 1.565 121.765 120.200 0.001 0.000 2.077 224 E HA -0.247 4.105 4.350 0.002 0.000 0.193 224 E C 2.307 178.907 176.600 0.000 0.000 0.989 224 E CA 1.808 58.209 56.400 0.002 0.000 0.800 224 E CB -0.378 29.324 29.700 0.005 0.000 0.746 224 E HN 0.847 nan 8.360 nan 0.000 0.452 225 S N 0.182 115.882 115.700 -0.001 0.000 2.368 225 S HA -0.235 4.236 4.470 0.002 0.000 0.225 225 S C 2.007 176.603 174.600 -0.006 0.000 1.030 225 S CA 1.415 59.614 58.200 -0.002 0.000 0.999 225 S CB -0.395 62.804 63.200 -0.002 0.000 0.844 225 S HN 0.413 nan 8.310 nan 0.000 0.459 226 Q N 0.622 120.417 119.800 -0.009 0.000 2.226 226 Q HA 0.002 4.343 4.340 0.002 0.000 0.204 226 Q C 2.375 178.365 176.000 -0.016 0.000 0.975 226 Q CA 1.095 56.889 55.803 -0.014 0.000 0.866 226 Q CB -0.754 27.975 28.738 -0.016 0.000 0.915 226 Q HN 0.777 nan 8.270 nan 0.000 0.440 227 G N 1.288 110.081 108.800 -0.011 0.000 2.432 227 G HA2 -0.292 3.670 3.960 0.002 0.000 0.219 227 G HA3 -0.292 3.670 3.960 0.002 0.000 0.219 227 G C 1.181 176.074 174.900 -0.011 0.000 1.135 227 G CA 0.697 45.791 45.100 -0.010 0.000 0.767 227 G HN 0.347 nan 8.290 nan 0.000 0.550 228 E N -0.711 119.485 120.200 -0.007 0.000 2.153 228 E HA -0.048 4.304 4.350 0.002 0.000 0.194 228 E C 2.298 178.887 176.600 -0.019 0.000 0.988 228 E CA 0.804 57.203 56.400 -0.002 0.000 0.811 228 E CB -0.116 29.587 29.700 0.005 0.000 0.746 228 E HN 0.526 nan 8.360 nan 0.000 0.466 229 M N -0.187 119.395 119.600 -0.030 0.000 2.388 229 M HA 0.004 4.485 4.480 0.002 0.000 0.265 229 M C 1.577 177.831 176.300 -0.077 0.000 1.088 229 M CA 1.014 56.282 55.300 -0.052 0.000 1.134 229 M CB 0.270 32.845 32.600 -0.041 0.000 1.384 229 M HN 0.081 nan 8.290 nan 0.000 0.447 230 I N 0.747 121.282 120.570 -0.059 0.000 2.406 230 I HA -0.213 3.958 4.170 0.002 0.000 0.249 230 I C 1.382 177.448 176.117 -0.085 0.000 1.122 230 I CA 1.228 62.488 61.300 -0.068 0.000 1.431 230 I CB -0.547 37.427 38.000 -0.043 0.000 1.087 230 I HN 0.394 nan 8.210 nan 0.000 0.424 231 D N 0.460 120.824 120.400 -0.060 0.000 2.317 231 D HA -0.193 4.448 4.640 0.002 0.000 0.211 231 D C 2.045 178.270 176.300 -0.125 0.000 0.966 231 D CA 0.425 54.397 54.000 -0.046 0.000 0.876 231 D CB -0.355 40.455 40.800 0.016 0.000 0.927 231 D HN 0.223 nan 8.370 nan 0.000 0.519 232 R N 0.751 121.117 120.500 -0.224 0.000 2.073 232 R HA 0.022 4.363 4.340 0.002 0.000 0.229 232 R C 1.960 177.783 176.300 -0.795 0.000 1.120 232 R CA 0.870 56.608 56.100 -0.605 0.000 0.967 232 R CB -0.256 29.835 30.300 -0.348 0.000 0.862 232 R HN 0.200 nan 8.270 nan 0.000 0.436 233 I N 0.834 121.169 120.570 -0.392 0.000 2.394 233 I HA -0.199 3.972 4.170 0.002 0.000 0.251 233 I C 2.486 178.446 176.117 -0.261 0.000 1.136 233 I CA 1.245 62.369 61.300 -0.292 0.000 1.425 233 I CB -0.344 37.558 38.000 -0.164 0.000 1.079 233 I HN 0.423 nan 8.210 nan 0.000 0.425 234 E N 1.134 121.203 120.200 -0.217 0.000 2.072 234 E HA -0.253 4.099 4.350 0.002 0.000 0.191 234 E C 2.301 178.829 176.600 -0.120 0.000 0.985 234 E CA 1.606 57.932 56.400 -0.125 0.000 0.801 234 E CB -0.109 29.556 29.700 -0.059 0.000 0.750 234 E HN 0.640 nan 8.360 nan 0.000 0.452 235 Y N 0.004 120.195 120.300 -0.182 0.000 2.263 235 Y HA 0.076 4.627 4.550 0.003 0.000 0.292 235 Y C 1.556 177.130 175.900 -0.544 0.000 1.130 235 Y CA 1.297 59.184 58.100 -0.355 0.000 1.179 235 Y CB -1.062 37.189 38.460 -0.349 0.000 0.998 235 Y HN -0.019 nan 8.280 nan 0.000 0.532 236 N N 0.318 118.786 118.700 -0.386 0.000 2.166 236 N HA -0.142 4.599 4.740 0.002 0.000 0.186 236 N C 1.629 177.078 175.510 -0.101 0.000 1.019 236 N CA 1.533 54.471 53.050 -0.188 0.000 0.856 236 N CB -0.078 38.275 38.487 -0.224 0.000 0.993 236 N HN 0.246 nan 8.380 nan 0.000 0.426 237 V N 1.010 120.851 119.914 -0.120 0.000 2.488 237 V HA -0.115 4.007 4.120 0.002 0.000 0.246 237 V C 2.270 178.336 176.094 -0.046 0.000 1.046 237 V CA 1.255 63.518 62.300 -0.061 0.000 1.053 237 V CB -0.361 31.426 31.823 -0.060 0.000 0.679 237 V HN 0.272 nan 8.190 nan 0.000 0.458 238 E N -0.023 120.145 120.200 -0.054 0.000 2.058 238 E HA -0.241 4.110 4.350 0.002 0.000 0.194 238 E C 2.240 178.847 176.600 0.012 0.000 0.997 238 E CA 1.678 58.073 56.400 -0.009 0.000 0.801 238 E CB -0.253 29.460 29.700 0.021 0.000 0.746 238 E HN 0.657 nan 8.360 nan 0.000 0.450 239 H N 0.305 119.280 119.070 -0.158 0.000 2.265 239 H HA -0.114 4.443 4.556 0.003 0.000 0.295 239 H C 2.001 176.940 175.328 -0.649 0.000 1.084 239 H CA 1.623 57.406 56.048 -0.441 0.000 1.261 239 H CB -0.981 28.600 29.762 -0.302 0.000 1.360 239 H HN 0.261 nan 8.280 nan 0.000 0.487 240 A N 0.505 123.244 122.820 -0.135 0.000 1.948 240 A HA -0.185 4.137 4.320 0.002 0.000 0.220 240 A C 2.834 180.412 177.584 -0.009 0.000 1.177 240 A CA 2.154 54.196 52.037 0.008 0.000 0.636 240 A CB -1.012 18.032 19.000 0.072 0.000 0.815 240 A HN 0.260 nan 8.150 nan 0.000 0.449 241 V N 0.130 120.020 119.914 -0.040 0.000 2.343 241 V HA -0.265 3.856 4.120 0.002 0.000 0.247 241 V C 2.281 178.359 176.094 -0.027 0.000 1.051 241 V CA 2.468 64.758 62.300 -0.017 0.000 1.036 241 V CB -0.864 30.949 31.823 -0.017 0.000 0.654 241 V HN 0.749 nan 8.190 nan 0.000 0.451 242 D N -0.983 119.356 120.400 -0.101 0.000 2.092 242 D HA -0.223 4.418 4.640 0.002 0.000 0.193 242 D C 2.071 178.381 176.300 0.017 0.000 0.994 242 D CA 1.614 55.561 54.000 -0.088 0.000 0.828 242 D CB -0.161 40.525 40.800 -0.189 0.000 0.963 242 D HN 0.450 nan 8.370 nan 0.000 0.450 243 Y N 0.218 120.536 120.300 0.029 0.000 2.114 243 Y HA -0.153 4.399 4.550 0.003 0.000 0.282 243 Y C 2.595 178.504 175.900 0.015 0.000 1.165 243 Y CA 0.446 58.557 58.100 0.019 0.000 1.148 243 Y CB -1.203 37.274 38.460 0.028 0.000 0.972 243 Y HN -0.024 nan 8.280 nan 0.000 0.504 244 V N 0.153 120.171 119.914 0.173 0.000 2.295 244 V HA -0.274 3.848 4.120 0.002 0.000 0.246 244 V C 2.152 178.286 176.094 0.066 0.000 1.049 244 V CA 1.995 64.354 62.300 0.099 0.000 1.024 244 V CB -0.602 31.262 31.823 0.067 0.000 0.648 244 V HN 0.395 nan 8.190 nan 0.000 0.447 245 E N -0.112 120.120 120.200 0.054 0.000 2.038 245 E HA -0.253 4.098 4.350 0.002 0.000 0.195 245 E C 2.490 179.113 176.600 0.039 0.000 1.000 245 E CA 1.512 57.933 56.400 0.035 0.000 0.803 245 E CB -0.230 29.484 29.700 0.023 0.000 0.750 245 E HN 0.535 nan 8.360 nan 0.000 0.448 246 R N 0.428 120.964 120.500 0.061 0.000 2.080 246 R HA -0.166 4.176 4.340 0.002 0.000 0.236 246 R C 2.490 178.814 176.300 0.040 0.000 1.137 246 R CA 1.220 57.354 56.100 0.056 0.000 0.943 246 R CB -0.555 29.799 30.300 0.089 0.000 0.846 246 R HN 0.141 nan 8.270 nan 0.000 0.431 247 A N 0.923 123.774 122.820 0.052 0.000 1.927 247 A HA -0.184 4.138 4.320 0.002 0.000 0.220 247 A C 2.447 180.038 177.584 0.012 0.000 1.185 247 A CA 1.905 53.960 52.037 0.029 0.000 0.639 247 A CB -0.778 18.245 19.000 0.038 0.000 0.820 247 A HN 0.152 nan 8.150 nan 0.000 0.451 248 V N 0.846 120.769 119.914 0.014 0.000 2.255 248 V HA -0.266 3.855 4.120 0.002 0.000 0.247 248 V C 2.930 179.014 176.094 -0.016 0.000 1.051 248 V CA 2.538 64.838 62.300 -0.000 0.000 1.018 248 V CB -0.943 30.882 31.823 0.003 0.000 0.641 248 V HN 0.809 nan 8.190 nan 0.000 0.445 249 S N -0.853 114.840 115.700 -0.012 0.000 2.474 249 S HA -0.173 4.298 4.470 0.002 0.000 0.235 249 S C 1.504 176.076 174.600 -0.047 0.000 0.997 249 S CA 1.280 59.463 58.200 -0.028 0.000 0.949 249 S CB -0.332 62.859 63.200 -0.014 0.000 0.766 249 S HN 0.589 nan 8.310 nan 0.000 0.517 250 D N 1.875 122.256 120.400 -0.032 0.000 2.149 250 D HA 0.031 4.673 4.640 0.002 0.000 0.206 250 D C 1.955 178.216 176.300 -0.066 0.000 0.967 250 D CA 1.380 55.356 54.000 -0.039 0.000 0.848 250 D CB -0.752 40.043 40.800 -0.008 0.000 0.998 250 D HN 0.356 nan 8.370 nan 0.000 0.474 251 T N 0.891 115.418 114.554 -0.046 0.000 2.803 251 T HA -0.174 4.178 4.350 0.002 0.000 0.269 251 T C 1.823 176.475 174.700 -0.081 0.000 1.052 251 T CA 1.346 63.417 62.100 -0.049 0.000 1.136 251 T CB 0.066 68.917 68.868 -0.028 0.000 0.864 251 T HN -0.009 nan 8.240 nan 0.000 0.467 252 K N 1.543 121.889 120.400 -0.090 0.000 2.001 252 K HA 0.022 4.343 4.320 0.002 0.000 0.208 252 K C 2.153 178.628 176.600 -0.209 0.000 1.048 252 K CA 1.394 57.613 56.287 -0.112 0.000 0.932 252 K CB -0.133 32.314 32.500 -0.087 0.000 0.715 252 K HN 0.158 nan 8.250 nan 0.000 0.437 253 K N 0.089 120.318 120.400 -0.286 0.000 2.152 253 K HA -0.111 4.211 4.320 0.002 0.000 0.206 253 K C 2.072 178.186 176.600 -0.810 0.000 1.048 253 K CA 1.089 56.996 56.287 -0.633 0.000 0.933 253 K CB -0.224 31.938 32.500 -0.563 0.000 0.721 253 K HN 0.252 nan 8.250 nan 0.000 0.447 254 A N 1.300 123.906 122.820 -0.357 0.000 1.835 254 A HA -0.154 4.167 4.320 0.002 0.000 0.215 254 A C 2.398 179.902 177.584 -0.133 0.000 1.199 254 A CA 1.624 53.562 52.037 -0.166 0.000 0.615 254 A CB -0.941 18.023 19.000 -0.060 0.000 0.838 254 A HN 0.058 nan 8.150 nan 0.000 0.444 255 V N 0.637 120.483 119.914 -0.114 0.000 2.317 255 V HA -0.317 3.804 4.120 0.002 0.000 0.251 255 V C 2.591 178.644 176.094 -0.067 0.000 1.065 255 V CA 2.424 64.683 62.300 -0.068 0.000 1.049 255 V CB -0.654 31.132 31.823 -0.061 0.000 0.651 255 V HN 0.461 nan 8.190 nan 0.000 0.450 256 K N -0.950 119.361 120.400 -0.149 0.000 2.097 256 K HA -0.105 4.216 4.320 0.002 0.000 0.205 256 K C 1.888 178.524 176.600 0.059 0.000 1.050 256 K CA 1.170 57.402 56.287 -0.091 0.000 0.938 256 K CB -0.433 31.966 32.500 -0.168 0.000 0.718 256 K HN 0.509 nan 8.250 nan 0.000 0.442 257 Y N 1.442 121.743 120.300 0.002 0.000 2.632 257 Y HA 0.031 4.583 4.550 0.003 0.000 0.301 257 Y C 0.568 176.469 175.900 0.001 0.000 1.172 257 Y CA 0.054 58.154 58.100 0.001 0.000 1.328 257 Y CB -0.599 37.861 38.460 0.001 0.000 1.016 257 Y HN 0.070 nan 8.280 nan 0.000 0.529 258 Q N 1.147 121.024 119.800 0.128 0.000 2.430 258 Q HA 0.433 4.775 4.340 0.002 0.000 0.245 258 Q C -0.273 175.761 176.000 0.057 0.000 1.021 258 Q CA -0.302 55.546 55.803 0.075 0.000 0.867 258 Q CB 0.746 29.510 28.738 0.042 0.000 1.210 258 Q HN 0.354 nan 8.270 nan 0.000 0.487 259 S N 0.000 115.733 115.700 0.055 0.000 2.498 259 S HA 0.000 4.471 4.470 0.002 0.000 0.327 259 S CA 0.000 58.224 58.200 0.040 0.000 1.107 259 S CB 0.000 63.227 63.200 0.045 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517