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 1c4q_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELA TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.697 174.700 -0.004 0.000 0.000 201 T CA 0.000 62.102 62.100 0.003 0.000 0.000 201 T CB 0.000 68.874 68.868 0.009 0.000 0.000 202 P HA 0.406 nan 4.420 nan 0.000 0.277 202 P C -0.851 176.434 177.300 -0.026 0.000 1.240 202 P CA -0.368 62.724 63.100 -0.014 0.000 0.798 202 P CB 0.618 32.312 31.700 -0.010 0.000 0.979 203 D N 0.554 120.934 120.400 -0.033 0.000 2.443 203 D HA 0.004 4.627 4.640 -0.029 0.000 0.239 203 D C 0.955 177.221 176.300 -0.057 0.000 1.136 203 D CA -0.113 53.856 54.000 -0.052 0.000 0.879 203 D CB 0.646 41.416 40.800 -0.050 0.000 1.195 203 D HN 0.359 nan 8.370 nan 0.000 0.443 204 c N 2.436 120.987 118.600 -0.082 0.000 2.393 204 c HA 0.353 4.906 4.570 -0.029 0.000 0.332 204 c C 0.052 174.083 174.090 -0.098 0.000 1.423 204 c CA 0.391 56.668 56.329 -0.087 0.000 2.097 204 c CB -0.001 42.443 42.510 -0.110 0.000 2.274 204 c HN 0.522 nan 8.230 nan 0.000 0.570 205 V N -0.354 119.482 119.914 -0.131 0.000 2.969 205 V HA 0.674 4.777 4.120 -0.029 0.000 0.304 205 V C -0.923 175.089 176.094 -0.137 0.000 1.192 205 V CA -0.126 62.098 62.300 -0.128 0.000 0.962 205 V CB 1.107 32.839 31.823 -0.151 0.000 1.045 205 V HN 0.278 nan 8.190 nan 0.000 0.428 206 T N 2.272 116.761 114.554 -0.108 0.000 2.861 206 T HA 0.975 5.308 4.350 -0.029 0.000 0.287 206 T C 0.140 174.788 174.700 -0.087 0.000 1.003 206 T CA 0.130 62.169 62.100 -0.101 0.000 0.977 206 T CB 1.450 70.273 68.868 -0.076 0.000 0.996 206 T HN 1.828 nan 8.240 nan 0.000 0.448 207 G N 1.911 110.660 108.800 -0.086 0.000 2.327 207 G HA2 0.357 4.300 3.960 -0.029 0.000 0.291 207 G HA3 0.357 4.300 3.960 -0.029 0.000 0.291 207 G C -1.957 172.907 174.900 -0.060 0.000 1.290 207 G CA -0.961 44.100 45.100 -0.066 0.000 0.857 207 G HN 0.595 nan 8.290 nan 0.000 0.520 208 K N -0.051 120.323 120.400 -0.043 0.000 2.118 208 K HA 0.539 4.841 4.320 -0.029 0.000 0.267 208 K C -0.007 176.567 176.600 -0.043 0.000 0.991 208 K CA -0.624 55.648 56.287 -0.026 0.000 0.916 208 K CB 2.374 34.870 32.500 -0.007 0.000 1.041 208 K HN 0.264 nan 8.250 nan 0.000 0.455 209 V N 2.990 122.889 119.914 -0.026 0.000 2.485 209 V HA -0.058 4.045 4.120 -0.029 0.000 0.287 209 V C 1.721 177.790 176.094 -0.041 0.000 1.022 209 V CA 0.454 62.725 62.300 -0.047 0.000 1.067 209 V CB 0.634 32.461 31.823 0.007 0.000 0.967 209 V HN 0.890 nan 8.190 nan 0.000 0.479 210 E N 4.373 124.510 120.200 -0.104 0.000 2.051 210 E HA -0.013 4.319 4.350 -0.029 0.000 0.189 210 E C -0.090 176.545 176.600 0.059 0.000 0.979 210 E CA 0.844 57.217 56.400 -0.044 0.000 0.803 210 E CB 0.392 30.044 29.700 -0.080 0.000 0.761 210 E HN 0.820 nan 8.360 nan 0.000 0.451 211 Y N -1.820 118.471 120.300 -0.014 0.000 2.656 211 Y HA 0.489 5.020 4.550 -0.031 0.000 0.334 211 Y C -0.942 174.927 175.900 -0.052 0.000 1.179 211 Y CA -1.035 57.053 58.100 -0.020 0.000 1.050 211 Y CB 0.895 39.340 38.460 -0.026 0.000 1.308 211 Y HN -0.130 nan 8.280 nan 0.000 0.456 212 T N -0.460 114.196 114.554 0.171 0.000 2.916 212 T HA 0.735 5.068 4.350 -0.029 0.000 0.292 212 T C -1.375 173.263 174.700 -0.104 0.000 1.055 212 T CA -0.993 61.048 62.100 -0.098 0.000 1.009 212 T CB 2.499 71.289 68.868 -0.130 0.000 1.118 212 T HN 0.949 nan 8.240 nan 0.000 0.497 213 K N 0.829 120.980 120.400 -0.414 0.000 2.535 213 K HA 0.419 4.722 4.320 -0.029 0.000 0.251 213 K C -2.074 174.362 176.600 -0.273 0.000 0.942 213 K CA -0.876 55.296 56.287 -0.191 0.000 0.798 213 K CB 2.263 34.741 32.500 -0.037 0.000 1.267 213 K HN 0.748 nan 8.250 nan 0.000 0.434 214 Y N 3.584 123.843 120.300 -0.069 0.000 2.313 214 Y HA 0.344 4.873 4.550 -0.035 0.000 0.332 214 Y C -0.432 175.509 175.900 0.068 0.000 1.071 214 Y CA -0.099 58.078 58.100 0.128 0.000 1.169 214 Y CB 0.896 39.490 38.460 0.223 0.000 1.192 214 Y HN 0.588 nan 8.280 nan 0.000 0.487 215 N N 3.709 122.345 118.700 -0.107 0.000 2.472 215 N HA 0.053 4.775 4.740 -0.029 0.000 0.289 215 N C 0.250 175.788 175.510 0.047 0.000 1.156 215 N CA -0.354 52.688 53.050 -0.013 0.000 0.940 215 N CB 1.373 39.820 38.487 -0.066 0.000 1.200 215 N HN 0.812 nan 8.380 nan 0.000 0.511 216 D N -0.112 120.334 120.400 0.077 0.000 2.221 216 D HA -0.170 4.453 4.640 -0.029 0.000 0.204 216 D C 0.366 176.708 176.300 0.069 0.000 0.982 216 D CA 1.158 55.216 54.000 0.097 0.000 0.857 216 D CB 0.112 40.951 40.800 0.066 0.000 0.934 216 D HN 0.574 nan 8.370 nan 0.000 0.475 217 D N -1.157 119.252 120.400 0.015 0.000 2.336 217 D HA -0.017 4.606 4.640 -0.029 0.000 0.228 217 D C -0.035 176.242 176.300 -0.038 0.000 1.120 217 D CA 0.049 54.048 54.000 -0.001 0.000 0.839 217 D CB -0.231 40.563 40.800 -0.009 0.000 0.932 217 D HN 0.142 nan 8.370 nan 0.000 0.509 218 D N -0.367 119.981 120.400 -0.087 0.000 3.046 218 D HA -0.173 4.449 4.640 -0.029 0.000 0.210 218 D C 0.187 176.304 176.300 -0.306 0.000 1.124 218 D CA 1.477 55.343 54.000 -0.223 0.000 0.986 218 D CB -1.982 38.814 40.800 -0.007 0.000 1.118 218 D HN 0.577 nan 8.370 nan 0.000 0.416 219 T N -2.066 112.355 114.554 -0.223 0.000 2.788 219 T HA 0.535 4.868 4.350 -0.029 0.000 0.280 219 T C -0.125 174.496 174.700 -0.131 0.000 0.984 219 T CA -0.654 61.360 62.100 -0.144 0.000 0.972 219 T CB 1.740 70.556 68.868 -0.087 0.000 1.039 219 T HN 0.066 nan 8.240 nan 0.000 0.530 220 F N 0.212 120.034 119.950 -0.214 0.000 2.539 220 F HA 0.500 5.021 4.527 -0.009 0.000 0.318 220 F C -0.311 175.489 175.800 0.000 0.000 1.135 220 F CA -0.559 57.365 58.000 -0.126 0.000 0.915 220 F CB 2.086 41.038 39.000 -0.079 0.000 1.176 220 F HN 0.726 nan 8.300 nan 0.000 0.440 221 T N 5.278 119.673 114.554 -0.265 0.000 2.867 221 T HA 0.609 4.941 4.350 -0.029 0.000 0.282 221 T C -1.243 173.335 174.700 -0.203 0.000 1.000 221 T CA -0.472 61.559 62.100 -0.115 0.000 1.042 221 T CB 1.592 70.420 68.868 -0.065 0.000 0.973 221 T HN 0.468 nan 8.240 nan 0.000 0.465 222 V N 3.167 123.045 119.914 -0.061 0.000 2.709 222 V HA 0.730 4.832 4.120 -0.029 0.000 0.308 222 V C -1.146 174.776 176.094 -0.286 0.000 1.062 222 V CA -0.989 61.219 62.300 -0.153 0.000 0.901 222 V CB 2.048 33.859 31.823 -0.019 0.000 1.003 222 V HN 0.783 nan 8.190 nan 0.000 0.425 223 K N 5.171 125.263 120.400 -0.514 0.000 2.316 223 K HA 0.729 5.031 4.320 -0.029 0.000 0.267 223 K C -1.672 174.706 176.600 -0.370 0.000 1.025 223 K CA -0.273 55.672 56.287 -0.570 0.000 0.896 223 K CB 1.453 33.246 32.500 -1.178 0.000 1.124 223 K HN 0.516 nan 8.250 nan 0.000 0.451 224 V N 4.555 124.310 119.914 -0.265 0.000 2.588 224 V HA 0.682 4.784 4.120 -0.029 0.000 0.304 224 V C 0.811 176.811 176.094 -0.157 0.000 1.042 224 V CA 0.024 62.205 62.300 -0.198 0.000 0.877 224 V CB 0.910 32.606 31.823 -0.212 0.000 0.996 224 V HN 1.061 nan 8.190 nan 0.000 0.425 225 G N 4.589 113.320 108.800 -0.116 0.000 2.583 225 G HA2 -0.288 3.654 3.960 -0.029 0.000 0.292 225 G HA3 -0.288 3.654 3.960 -0.029 0.000 0.292 225 G C 0.399 175.252 174.900 -0.077 0.000 1.203 225 G CA 0.673 45.721 45.100 -0.086 0.000 0.987 225 G HN 1.055 nan 8.290 nan 0.000 0.554 226 D N 0.806 121.168 120.400 -0.064 0.000 2.368 226 D HA 0.211 4.834 4.640 -0.029 0.000 0.218 226 D C 0.417 176.688 176.300 -0.049 0.000 1.112 226 D CA 0.332 54.305 54.000 -0.045 0.000 0.834 226 D CB 0.228 41.013 40.800 -0.026 0.000 0.953 226 D HN 0.415 nan 8.370 nan 0.000 0.505 227 K N 0.766 121.117 120.400 -0.083 0.000 2.270 227 K HA 0.362 4.665 4.320 -0.029 0.000 0.255 227 K C -0.616 175.911 176.600 -0.122 0.000 0.936 227 K CA -0.529 55.706 56.287 -0.087 0.000 0.809 227 K CB 2.637 35.073 32.500 -0.107 0.000 1.131 227 K HN 0.061 nan 8.250 nan 0.000 0.427 228 E N 3.547 123.698 120.200 -0.081 0.000 2.113 228 E HA 0.355 4.687 4.350 -0.029 0.000 0.273 228 E C -0.994 175.575 176.600 -0.052 0.000 0.924 228 E CA -0.406 55.946 56.400 -0.081 0.000 0.764 228 E CB 0.761 30.460 29.700 -0.002 0.000 1.104 228 E HN 0.358 nan 8.360 nan 0.000 0.406 229 L N 2.335 123.530 121.223 -0.047 0.000 2.333 229 L HA 0.827 5.149 4.340 -0.029 0.000 0.263 229 L C -0.596 176.433 176.870 0.264 0.000 1.014 229 L CA -0.985 53.890 54.840 0.059 0.000 0.820 229 L CB 2.072 44.093 42.059 -0.063 0.000 1.352 229 L HN 0.531 nan 8.230 nan 0.000 0.421 230 A N 0.450 123.448 122.820 0.297 0.000 2.435 230 A HA 0.794 5.096 4.320 -0.029 0.000 0.304 230 A C -0.826 176.684 177.584 -0.124 0.000 1.064 230 A CA -0.488 51.643 52.037 0.158 0.000 0.727 230 A CB 2.081 21.106 19.000 0.042 0.000 1.284 230 A HN 0.553 nan 8.150 nan 0.000 0.415 231 T N 0.108 114.476 114.554 -0.310 0.000 2.893 231 T HA 0.442 4.774 4.350 -0.029 0.000 0.291 231 T C 0.359 174.907 174.700 -0.254 0.000 1.028 231 T CA -0.340 61.416 62.100 -0.573 0.000 0.995 231 T CB 0.793 69.028 68.868 -1.055 0.000 1.051 231 T HN 0.807 nan 8.240 nan 0.000 0.470 232 N N 2.687 121.252 118.700 -0.225 0.000 2.270 232 N HA 0.052 4.774 4.740 -0.029 0.000 0.198 232 N C -0.191 175.245 175.510 -0.123 0.000 1.117 232 N CA -0.307 52.661 53.050 -0.138 0.000 0.845 232 N CB 0.188 38.614 38.487 -0.102 0.000 0.980 232 N HN 0.272 nan 8.380 nan 0.000 0.486 233 R N 0.949 121.358 120.500 -0.152 0.000 2.220 233 R HA 0.359 4.682 4.340 -0.029 0.000 0.340 233 R C 0.736 176.977 176.300 -0.099 0.000 1.076 233 R CA -0.086 55.948 56.100 -0.110 0.000 0.920 233 R CB 0.478 30.714 30.300 -0.106 0.000 1.062 233 R HN 0.209 nan 8.270 nan 0.000 0.469 234 A N 3.345 126.119 122.820 -0.077 0.000 1.972 234 A HA -0.194 4.108 4.320 -0.029 0.000 0.219 234 A C 1.516 179.047 177.584 -0.088 0.000 1.169 234 A CA 1.114 53.104 52.037 -0.078 0.000 0.635 234 A CB -0.153 18.824 19.000 -0.038 0.000 0.810 234 A HN 0.543 nan 8.150 nan 0.000 0.446 235 N N 0.069 118.732 118.700 -0.062 0.000 2.289 235 N HA -0.076 4.646 4.740 -0.029 0.000 0.184 235 N C 1.399 176.878 175.510 -0.052 0.000 1.016 235 N CA 0.981 54.002 53.050 -0.049 0.000 0.872 235 N CB -0.417 38.056 38.487 -0.024 0.000 0.973 235 N HN 0.537 nan 8.380 nan 0.000 0.433 236 L N 0.740 121.933 121.223 -0.050 0.000 2.395 236 L HA -0.055 4.267 4.340 -0.029 0.000 0.218 236 L C 2.133 178.940 176.870 -0.106 0.000 1.130 236 L CA 0.439 55.285 54.840 0.009 0.000 0.826 236 L CB -0.176 41.925 42.059 0.071 0.000 0.941 236 L HN 0.161 nan 8.230 nan 0.000 0.451 237 Q N -0.086 119.511 119.800 -0.337 0.000 2.002 237 Q HA -0.235 4.087 4.340 -0.029 0.000 0.204 237 Q C 2.434 178.177 176.000 -0.429 0.000 0.988 237 Q CA 2.280 57.605 55.803 -0.796 0.000 0.843 237 Q CB -0.277 28.002 28.738 -0.765 0.000 0.908 237 Q HN 0.577 nan 8.270 nan 0.000 0.420 238 S N 0.435 116.006 115.700 -0.215 0.000 2.406 238 S HA -0.054 4.399 4.470 -0.029 0.000 0.228 238 S C 1.984 176.545 174.600 -0.065 0.000 1.020 238 S CA 0.621 58.758 58.200 -0.105 0.000 0.965 238 S CB -0.405 62.748 63.200 -0.079 0.000 0.798 238 S HN 0.259 nan 8.310 nan 0.000 0.488 239 L N 0.543 121.724 121.223 -0.071 0.000 2.056 239 L HA 0.012 4.334 4.340 -0.029 0.000 0.207 239 L C 2.638 179.544 176.870 0.061 0.000 1.078 239 L CA 1.138 55.910 54.840 -0.113 0.000 0.749 239 L CB -0.700 41.259 42.059 -0.166 0.000 0.901 239 L HN 0.301 nan 8.230 nan 0.000 0.433 240 L N -0.625 120.731 121.223 0.221 0.000 2.093 240 L HA -0.209 4.114 4.340 -0.029 0.000 0.208 240 L C 2.519 179.563 176.870 0.289 0.000 1.085 240 L CA 0.696 55.758 54.840 0.369 0.000 0.755 240 L CB -0.359 41.982 42.059 0.470 0.000 0.904 240 L HN 0.223 nan 8.230 nan 0.000 0.435 241 L N -0.991 120.372 121.223 0.233 0.000 2.141 241 L HA -0.126 4.196 4.340 -0.029 0.000 0.209 241 L C 2.536 179.484 176.870 0.129 0.000 1.094 241 L CA 1.521 56.493 54.840 0.219 0.000 0.763 241 L CB -0.318 41.860 42.059 0.198 0.000 0.908 241 L HN 0.069 nan 8.230 nan 0.000 0.437 242 S N -0.329 115.417 115.700 0.077 0.000 2.368 242 S HA -0.126 4.327 4.470 -0.029 0.000 0.225 242 S C 2.095 176.730 174.600 0.058 0.000 1.030 242 S CA 1.073 59.293 58.200 0.032 0.000 0.999 242 S CB -0.500 62.679 63.200 -0.035 0.000 0.844 242 S HN 0.652 nan 8.310 nan 0.000 0.459 243 A N 1.182 124.068 122.820 0.109 0.000 1.933 243 A HA -0.181 4.121 4.320 -0.029 0.000 0.218 243 A C 2.092 179.753 177.584 0.129 0.000 1.175 243 A CA 1.686 53.821 52.037 0.164 0.000 0.628 243 A CB -0.680 18.529 19.000 0.348 0.000 0.814 243 A HN 0.569 nan 8.150 nan 0.000 0.444 244 Q N -0.373 119.507 119.800 0.133 0.000 2.050 244 Q HA -0.141 4.181 4.340 -0.029 0.000 0.202 244 Q C 1.947 177.995 176.000 0.080 0.000 0.980 244 Q CA 1.772 57.638 55.803 0.105 0.000 0.840 244 Q CB -0.231 28.581 28.738 0.124 0.000 0.898 244 Q HN 0.700 nan 8.270 nan 0.000 0.424 245 I N 0.578 121.195 120.570 0.078 0.000 2.315 245 I HA -0.210 3.942 4.170 -0.029 0.000 0.248 245 I C 2.253 178.397 176.117 0.046 0.000 1.117 245 I CA 1.608 62.943 61.300 0.058 0.000 1.404 245 I CB -0.205 37.826 38.000 0.052 0.000 1.071 245 I HN 0.396 nan 8.210 nan 0.000 0.419 246 T N -2.310 112.272 114.554 0.046 0.000 3.100 246 T HA 0.228 4.560 4.350 -0.029 0.000 0.253 246 T C 1.477 176.200 174.700 0.039 0.000 1.118 246 T CA 0.406 62.528 62.100 0.037 0.000 1.058 246 T CB 0.312 69.198 68.868 0.030 0.000 0.953 246 T HN 0.500 nan 8.240 nan 0.000 0.515 247 G N 1.861 110.690 108.800 0.047 0.000 2.176 247 G HA2 -0.248 3.695 3.960 -0.029 0.000 0.252 247 G HA3 -0.248 3.695 3.960 -0.029 0.000 0.252 247 G C -0.007 174.919 174.900 0.044 0.000 1.024 247 G CA 0.218 45.342 45.100 0.041 0.000 0.755 247 G HN 0.594 nan 8.290 nan 0.000 0.507 248 M N 0.430 120.068 119.600 0.065 0.000 2.226 248 M HA 0.327 4.790 4.480 -0.029 0.000 0.324 248 M C 0.770 177.106 176.300 0.059 0.000 1.112 248 M CA 0.442 55.788 55.300 0.077 0.000 1.176 248 M CB 0.522 33.204 32.600 0.135 0.000 1.430 248 M HN 0.097 nan 8.290 nan 0.000 0.462 249 T N 2.433 117.013 114.554 0.043 0.000 2.771 249 T HA 0.486 4.819 4.350 -0.029 0.000 0.291 249 T C -0.379 174.313 174.700 -0.014 0.000 0.954 249 T CA -0.743 61.361 62.100 0.006 0.000 1.045 249 T CB 0.513 69.379 68.868 -0.003 0.000 0.917 249 T HN 0.539 nan 8.240 nan 0.000 0.484 250 V N 1.416 121.289 119.914 -0.068 0.000 2.864 250 V HA 0.855 4.958 4.120 -0.029 0.000 0.314 250 V C -0.268 175.716 176.094 -0.185 0.000 1.073 250 V CA -0.709 61.492 62.300 -0.165 0.000 0.956 250 V CB 2.135 33.814 31.823 -0.240 0.000 1.023 250 V HN 0.742 nan 8.190 nan 0.000 0.435 251 T N 5.144 119.567 114.554 -0.219 0.000 2.792 251 T HA 0.654 4.986 4.350 -0.029 0.000 0.280 251 T C -0.333 174.222 174.700 -0.241 0.000 0.990 251 T CA -0.070 61.917 62.100 -0.188 0.000 0.960 251 T CB 0.965 69.754 68.868 -0.132 0.000 0.939 251 T HN 0.653 nan 8.240 nan 0.000 0.439 252 I N 3.535 123.946 120.570 -0.266 0.000 2.336 252 I HA 0.365 4.518 4.170 -0.029 0.000 0.292 252 I C 0.242 176.242 176.117 -0.194 0.000 0.991 252 I CA -0.716 60.390 61.300 -0.323 0.000 1.227 252 I CB 1.244 38.898 38.000 -0.578 0.000 1.366 252 I HN 0.307 nan 8.210 nan 0.000 0.466 253 K N 4.363 124.699 120.400 -0.106 0.000 2.235 253 K HA 0.646 4.948 4.320 -0.029 0.000 0.266 253 K C -0.526 176.073 176.600 -0.002 0.000 0.980 253 K CA -0.479 55.778 56.287 -0.050 0.000 0.849 253 K CB 2.027 34.512 32.500 -0.025 0.000 1.098 253 K HN 0.554 nan 8.250 nan 0.000 0.445 254 T N 0.975 115.523 114.554 -0.011 0.000 2.977 254 T HA 0.158 4.491 4.350 -0.029 0.000 0.345 254 T C -0.417 174.283 174.700 0.000 0.000 1.562 254 T CA -0.691 61.419 62.100 0.017 0.000 1.090 254 T CB 0.998 69.891 68.868 0.042 0.000 1.383 254 T HN 0.655 nan 8.240 nan 0.000 0.484 255 N N 1.402 120.110 118.700 0.014 0.000 2.446 255 N HA 0.249 4.972 4.740 -0.029 0.000 0.179 255 N C 0.782 176.312 175.510 0.034 0.000 1.054 255 N CA 0.426 53.489 53.050 0.021 0.000 0.905 255 N CB 0.276 38.780 38.487 0.028 0.000 0.973 255 N HN 0.613 nan 8.380 nan 0.000 0.448 256 A N 0.526 123.348 122.820 0.002 0.000 3.157 256 A HA 0.221 4.523 4.320 -0.029 0.000 0.276 256 A C -0.196 177.231 177.584 -0.262 0.000 1.524 256 A CA -0.396 51.606 52.037 -0.058 0.000 1.236 256 A CB -0.456 18.495 19.000 -0.080 0.000 1.173 256 A HN 0.378 nan 8.150 nan 0.000 0.595 257 c N 3.360 121.913 118.600 -0.078 0.000 2.615 257 c HA 0.612 5.164 4.570 -0.029 0.000 0.503 257 c C 0.095 174.175 174.090 -0.017 0.000 1.039 257 c CA -0.220 56.056 56.329 -0.089 0.000 1.226 257 c CB -2.522 39.969 42.510 -0.031 0.000 1.447 257 c HN 0.873 nan 8.230 nan 0.000 0.572 258 H N 0.431 119.497 119.070 -0.006 0.000 2.981 258 H HA 0.450 4.990 4.556 -0.028 0.000 0.327 258 H C -0.757 174.570 175.328 -0.001 0.000 1.342 258 H CA -0.946 55.099 56.048 -0.005 0.000 1.123 258 H CB -0.110 29.653 29.762 0.001 0.000 1.851 258 H HN 0.099 nan 8.280 nan 0.000 0.531 259 N N 0.569 119.356 118.700 0.146 0.000 2.411 259 N HA 0.262 4.985 4.740 -0.029 0.000 0.265 259 N C 1.261 176.856 175.510 0.141 0.000 1.266 259 N CA 1.928 55.033 53.050 0.092 0.000 0.889 259 N CB 0.819 39.353 38.487 0.078 0.000 1.069 259 N HN 1.088 nan 8.380 nan 0.000 0.476 260 G N 0.982 109.816 108.800 0.056 0.000 2.176 260 G HA2 -0.219 3.724 3.960 -0.029 0.000 0.253 260 G HA3 -0.219 3.724 3.960 -0.029 0.000 0.253 260 G C 0.563 175.477 174.900 0.024 0.000 0.979 260 G CA 0.063 45.204 45.100 0.068 0.000 0.641 260 G HN 0.860 nan 8.290 nan 0.000 0.530 261 G N 0.391 109.090 108.800 -0.169 0.000 2.544 261 G HA2 0.614 4.556 3.960 -0.029 0.000 0.242 261 G HA3 0.614 4.556 3.960 -0.029 0.000 0.242 261 G C 0.732 175.598 174.900 -0.056 0.000 1.247 261 G CA 0.627 45.534 45.100 -0.322 0.000 0.840 261 G HN 1.225 nan 8.290 nan 0.000 0.578 262 G N -0.572 108.221 108.800 -0.012 0.000 2.476 262 G HA2 0.709 4.652 3.960 -0.029 0.000 0.286 262 G HA3 0.709 4.652 3.960 -0.029 0.000 0.286 262 G C -0.775 174.205 174.900 0.134 0.000 1.177 262 G CA -0.492 44.631 45.100 0.038 0.000 0.870 262 G HN 1.067 nan 8.290 nan 0.000 0.528 263 F N -1.499 118.423 119.950 -0.047 0.000 2.686 263 F HA 0.669 5.176 4.527 -0.033 0.000 0.311 263 F C 0.367 176.154 175.800 -0.023 0.000 1.128 263 F CA -0.604 57.370 58.000 -0.043 0.000 0.946 263 F CB 1.685 40.650 39.000 -0.059 0.000 1.336 263 F HN 0.523 nan 8.300 nan 0.000 0.457 264 S N -1.891 113.818 115.700 0.014 0.000 2.684 264 S HA 0.337 4.789 4.470 -0.029 0.000 0.268 264 S C -0.494 174.179 174.600 0.122 0.000 1.075 264 S CA -0.268 57.895 58.200 -0.062 0.000 1.184 264 S CB -0.195 62.973 63.200 -0.053 0.000 1.129 264 S HN 0.670 nan 8.310 nan 0.000 0.630 265 E N 1.468 121.797 120.200 0.214 0.000 2.151 265 E HA 0.652 4.984 4.350 -0.029 0.000 0.275 265 E C -1.514 175.142 176.600 0.094 0.000 0.936 265 E CA -0.646 55.828 56.400 0.124 0.000 0.777 265 E CB 2.194 31.932 29.700 0.063 0.000 1.108 265 E HN 0.158 nan 8.360 nan 0.000 0.401 266 V N 4.572 124.488 119.914 0.003 0.000 2.808 266 V HA 0.409 4.511 4.120 -0.029 0.000 0.308 266 V C -0.479 175.424 176.094 -0.318 0.000 1.099 266 V CA -0.708 61.462 62.300 -0.217 0.000 0.920 266 V CB 1.887 33.500 31.823 -0.351 0.000 1.014 266 V HN 0.601 nan 8.190 nan 0.000 0.425 267 I N 4.134 124.494 120.570 -0.350 0.000 2.377 267 I HA 0.511 4.664 4.170 -0.029 0.000 0.293 267 I C -1.148 174.763 176.117 -0.345 0.000 0.987 267 I CA -0.255 60.913 61.300 -0.221 0.000 1.185 267 I CB 1.521 39.458 38.000 -0.104 0.000 1.341 267 I HN 0.428 nan 8.210 nan 0.000 0.455 268 F N 5.607 125.562 119.950 0.008 0.000 2.426 268 F HA 0.581 5.103 4.527 -0.009 0.000 0.348 268 F C 0.411 176.213 175.800 0.003 0.000 1.124 268 F CA -0.508 57.497 58.000 0.007 0.000 1.008 268 F CB 1.149 40.157 39.000 0.014 0.000 1.139 268 F HN 0.335 nan 8.300 nan 0.000 0.452 269 R N 0.000 120.589 120.500 0.149 0.000 2.786 269 R HA 0.000 4.323 4.340 -0.029 0.000 0.208 269 R CA 0.000 56.153 56.100 0.089 0.000 0.921 269 R CB 0.000 30.324 30.300 0.040 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535