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 1d1i_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF 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 0.000 174.686 174.700 -0.024 0.000 0.000 201 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 201 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 202 P HA 0.374 nan 4.420 nan 0.000 0.275 202 P C -0.789 176.483 177.300 -0.046 0.000 1.228 202 P CA -0.341 62.740 63.100 -0.031 0.000 0.786 202 P CB 0.542 32.227 31.700 -0.025 0.000 0.927 203 D N 0.668 121.038 120.400 -0.051 0.000 2.455 203 D HA -0.015 4.609 4.640 -0.026 0.000 0.241 203 D C 0.988 177.244 176.300 -0.073 0.000 1.138 203 D CA -0.040 53.919 54.000 -0.069 0.000 0.877 203 D CB 0.500 41.262 40.800 -0.063 0.000 1.187 203 D HN 0.367 nan 8.370 nan 0.000 0.451 204 c N 2.704 121.244 118.600 -0.100 0.000 2.341 204 c HA 0.353 4.907 4.570 -0.026 0.000 0.372 204 c C 0.088 174.114 174.090 -0.107 0.000 1.430 204 c CA 0.385 56.654 56.329 -0.100 0.000 2.316 204 c CB -0.031 42.404 42.510 -0.124 0.000 2.416 204 c HN 0.517 nan 8.230 nan 0.000 0.583 205 V N -0.360 119.471 119.914 -0.140 0.000 3.012 205 V HA 0.686 4.791 4.120 -0.026 0.000 0.307 205 V C -0.871 175.137 176.094 -0.142 0.000 1.166 205 V CA -0.137 62.084 62.300 -0.130 0.000 0.974 205 V CB 1.148 32.883 31.823 -0.145 0.000 1.040 205 V HN 0.284 nan 8.190 nan 0.000 0.428 206 T N 1.955 116.442 114.554 -0.112 0.000 2.861 206 T HA 0.961 5.295 4.350 -0.026 0.000 0.287 206 T C 0.118 174.765 174.700 -0.090 0.000 1.003 206 T CA 0.142 62.178 62.100 -0.107 0.000 0.977 206 T CB 1.418 70.237 68.868 -0.083 0.000 0.996 206 T HN 1.787 nan 8.240 nan 0.000 0.448 207 G N 1.849 110.596 108.800 -0.089 0.000 2.315 207 G HA2 0.367 4.311 3.960 -0.026 0.000 0.294 207 G HA3 0.367 4.311 3.960 -0.026 0.000 0.294 207 G C -1.827 173.037 174.900 -0.059 0.000 1.300 207 G CA -0.989 44.072 45.100 -0.066 0.000 0.843 207 G HN 0.616 nan 8.290 nan 0.000 0.527 208 K N -0.349 120.027 120.400 -0.039 0.000 2.154 208 K HA 0.516 4.820 4.320 -0.026 0.000 0.264 208 K C 0.036 176.614 176.600 -0.036 0.000 1.008 208 K CA -0.519 55.755 56.287 -0.022 0.000 0.937 208 K CB 1.932 34.430 32.500 -0.004 0.000 1.002 208 K HN 0.236 nan 8.250 nan 0.000 0.469 209 V N 2.976 122.880 119.914 -0.018 0.000 2.470 209 V HA -0.035 4.069 4.120 -0.026 0.000 0.276 209 V C 1.525 177.602 176.094 -0.028 0.000 1.040 209 V CA 0.351 62.629 62.300 -0.037 0.000 1.008 209 V CB 0.869 32.703 31.823 0.018 0.000 0.990 209 V HN 0.874 nan 8.190 nan 0.000 0.477 210 E N 4.068 124.217 120.200 -0.086 0.000 2.051 210 E HA 0.001 4.335 4.350 -0.026 0.000 0.189 210 E C -0.146 176.498 176.600 0.073 0.000 0.979 210 E CA 0.904 57.288 56.400 -0.027 0.000 0.803 210 E CB 0.389 30.045 29.700 -0.073 0.000 0.761 210 E HN 0.820 nan 8.360 nan 0.000 0.451 211 Y N -2.141 118.161 120.300 0.005 0.000 2.656 211 Y HA 0.488 5.021 4.550 -0.029 0.000 0.334 211 Y C -0.852 175.033 175.900 -0.024 0.000 1.179 211 Y CA -1.066 57.034 58.100 -0.000 0.000 1.050 211 Y CB 1.027 39.481 38.460 -0.010 0.000 1.308 211 Y HN -0.168 nan 8.280 nan 0.000 0.456 212 T N -0.529 114.132 114.554 0.179 0.000 2.916 212 T HA 0.715 5.050 4.350 -0.026 0.000 0.292 212 T C -1.395 173.255 174.700 -0.082 0.000 1.064 212 T CA -1.042 61.019 62.100 -0.067 0.000 1.011 212 T CB 2.414 71.219 68.868 -0.106 0.000 1.152 212 T HN 0.933 nan 8.240 nan 0.000 0.510 213 K N 0.718 120.888 120.400 -0.383 0.000 2.553 213 K HA 0.408 4.713 4.320 -0.026 0.000 0.250 213 K C -2.062 174.368 176.600 -0.283 0.000 0.953 213 K CA -0.852 55.326 56.287 -0.181 0.000 0.800 213 K CB 2.075 34.562 32.500 -0.022 0.000 1.243 213 K HN 0.736 nan 8.250 nan 0.000 0.435 214 Y N 3.650 123.897 120.300 -0.089 0.000 2.304 214 Y HA 0.340 4.871 4.550 -0.032 0.000 0.328 214 Y C -0.406 175.528 175.900 0.055 0.000 1.123 214 Y CA 0.105 58.267 58.100 0.104 0.000 1.218 214 Y CB 0.861 39.447 38.460 0.210 0.000 1.207 214 Y HN 0.614 nan 8.280 nan 0.000 0.495 215 N N 3.447 122.065 118.700 -0.138 0.000 2.459 215 N HA 0.070 4.794 4.740 -0.026 0.000 0.288 215 N C 0.149 175.675 175.510 0.027 0.000 1.186 215 N CA -0.427 52.600 53.050 -0.038 0.000 0.917 215 N CB 1.342 39.765 38.487 -0.107 0.000 1.219 215 N HN 0.796 nan 8.380 nan 0.000 0.525 216 D N -0.278 120.148 120.400 0.044 0.000 2.218 216 D HA -0.151 4.473 4.640 -0.026 0.000 0.204 216 D C 0.391 176.719 176.300 0.046 0.000 0.976 216 D CA 1.075 55.118 54.000 0.071 0.000 0.853 216 D CB 0.128 40.949 40.800 0.036 0.000 0.939 216 D HN 0.559 nan 8.370 nan 0.000 0.481 217 D N -1.126 119.264 120.400 -0.016 0.000 2.336 217 D HA -0.021 4.603 4.640 -0.026 0.000 0.228 217 D C -0.024 176.253 176.300 -0.038 0.000 1.120 217 D CA 0.072 54.057 54.000 -0.025 0.000 0.839 217 D CB -0.169 40.595 40.800 -0.060 0.000 0.932 217 D HN 0.112 nan 8.370 nan 0.000 0.509 218 D N -0.214 120.140 120.400 -0.076 0.000 3.077 218 D HA -0.162 4.462 4.640 -0.026 0.000 0.212 218 D C 0.223 176.365 176.300 -0.263 0.000 1.125 218 D CA 1.400 55.290 54.000 -0.183 0.000 0.970 218 D CB -1.983 38.837 40.800 0.033 0.000 1.110 218 D HN 0.578 nan 8.370 nan 0.000 0.419 219 T N -2.191 112.249 114.554 -0.189 0.000 2.788 219 T HA 0.540 4.874 4.350 -0.026 0.000 0.280 219 T C -0.077 174.585 174.700 -0.064 0.000 0.984 219 T CA -0.653 61.410 62.100 -0.063 0.000 0.972 219 T CB 1.696 70.586 68.868 0.037 0.000 1.039 219 T HN 0.069 nan 8.240 nan 0.000 0.530 220 F N 0.225 120.120 119.950 -0.092 0.000 2.539 220 F HA 0.499 5.022 4.527 -0.007 0.000 0.318 220 F C -0.330 175.532 175.800 0.104 0.000 1.135 220 F CA -0.506 57.465 58.000 -0.048 0.000 0.915 220 F CB 2.030 41.013 39.000 -0.028 0.000 1.176 220 F HN 0.733 nan 8.300 nan 0.000 0.440 221 T N 5.378 119.826 114.554 -0.177 0.000 2.867 221 T HA 0.615 4.949 4.350 -0.026 0.000 0.282 221 T C -1.169 173.460 174.700 -0.118 0.000 1.000 221 T CA -0.471 61.623 62.100 -0.010 0.000 1.042 221 T CB 1.662 70.546 68.868 0.027 0.000 0.973 221 T HN 0.484 nan 8.240 nan 0.000 0.465 222 V N 2.609 122.533 119.914 0.017 0.000 2.876 222 V HA 0.795 4.899 4.120 -0.026 0.000 0.312 222 V C -1.305 174.648 176.094 -0.234 0.000 1.085 222 V CA -0.999 61.247 62.300 -0.090 0.000 0.945 222 V CB 2.178 34.031 31.823 0.049 0.000 1.017 222 V HN 0.786 nan 8.190 nan 0.000 0.428 223 K N 4.393 124.510 120.400 -0.472 0.000 2.394 223 K HA 0.758 5.062 4.320 -0.026 0.000 0.260 223 K C -1.823 174.572 176.600 -0.341 0.000 0.967 223 K CA -0.320 55.653 56.287 -0.524 0.000 0.855 223 K CB 1.616 33.445 32.500 -1.120 0.000 1.101 223 K HN 0.543 nan 8.250 nan 0.000 0.433 224 V N 4.394 124.166 119.914 -0.236 0.000 2.638 224 V HA 0.687 4.791 4.120 -0.026 0.000 0.306 224 V C 0.781 176.790 176.094 -0.141 0.000 1.052 224 V CA 0.074 62.266 62.300 -0.180 0.000 0.885 224 V CB 1.017 32.722 31.823 -0.198 0.000 0.999 224 V HN 1.052 nan 8.190 nan 0.000 0.424 225 G N 4.682 113.420 108.800 -0.105 0.000 2.596 225 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.304 225 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.304 225 G C 0.348 175.211 174.900 -0.063 0.000 1.189 225 G CA 0.722 45.777 45.100 -0.075 0.000 0.986 225 G HN 1.088 nan 8.290 nan 0.000 0.548 226 D N 0.830 121.199 120.400 -0.052 0.000 2.424 226 D HA 0.279 4.903 4.640 -0.026 0.000 0.220 226 D C 0.438 176.721 176.300 -0.029 0.000 1.150 226 D CA 0.290 54.272 54.000 -0.030 0.000 0.831 226 D CB 0.289 41.079 40.800 -0.016 0.000 0.981 226 D HN 0.432 nan 8.370 nan 0.000 0.500 227 K N 0.530 120.895 120.400 -0.059 0.000 2.371 227 K HA 0.380 4.684 4.320 -0.026 0.000 0.251 227 K C -0.704 175.852 176.600 -0.073 0.000 0.934 227 K CA -0.529 55.729 56.287 -0.048 0.000 0.798 227 K CB 2.732 35.192 32.500 -0.066 0.000 1.204 227 K HN 0.033 nan 8.250 nan 0.000 0.427 228 E N 2.751 122.939 120.200 -0.020 0.000 2.133 228 E HA 0.327 4.661 4.350 -0.026 0.000 0.274 228 E C -1.046 175.584 176.600 0.049 0.000 0.930 228 E CA -0.696 55.700 56.400 -0.007 0.000 0.770 228 E CB 0.812 30.552 29.700 0.067 0.000 1.104 228 E HN 0.141 nan 8.360 nan 0.000 0.403 229 L N 4.223 125.488 121.223 0.070 0.000 2.350 229 L HA 0.562 4.887 4.340 -0.026 0.000 0.260 229 L C -0.573 176.520 176.870 0.372 0.000 1.015 229 L CA -0.883 54.061 54.840 0.174 0.000 0.821 229 L CB 1.231 43.319 42.059 0.047 0.000 1.370 229 L HN 0.499 nan 8.230 nan 0.000 0.416 230 F N -1.086 119.006 119.950 0.237 0.000 2.579 230 F HA 0.861 5.371 4.527 -0.029 0.000 0.324 230 F C -0.265 175.389 175.800 -0.243 0.000 1.058 230 F CA -0.675 57.380 58.000 0.093 0.000 0.944 230 F CB 2.036 41.039 39.000 0.005 0.000 1.245 230 F HN 0.407 nan 8.300 nan 0.000 0.477 231 T N 0.904 115.227 114.554 -0.385 0.000 2.900 231 T HA 0.295 4.629 4.350 -0.026 0.000 0.295 231 T C -0.113 174.509 174.700 -0.130 0.000 1.044 231 T CA -0.643 61.040 62.100 -0.694 0.000 0.995 231 T CB 1.029 69.219 68.868 -1.129 0.000 1.072 231 T HN 0.882 nan 8.240 nan 0.000 0.473 232 N N 2.667 121.297 118.700 -0.117 0.000 2.270 232 N HA 0.060 4.784 4.740 -0.026 0.000 0.198 232 N C -0.172 175.304 175.510 -0.057 0.000 1.117 232 N CA -0.322 52.728 53.050 -0.000 0.000 0.845 232 N CB 0.149 38.671 38.487 0.057 0.000 0.980 232 N HN 0.266 nan 8.380 nan 0.000 0.486 233 R N 0.924 121.356 120.500 -0.113 0.000 2.205 233 R HA 0.357 4.681 4.340 -0.026 0.000 0.342 233 R C 0.796 177.055 176.300 -0.069 0.000 1.058 233 R CA -0.094 55.956 56.100 -0.083 0.000 0.904 233 R CB 0.553 30.797 30.300 -0.095 0.000 1.089 233 R HN 0.209 nan 8.270 nan 0.000 0.471 234 A N 3.497 126.289 122.820 -0.047 0.000 1.978 234 A HA -0.222 4.082 4.320 -0.026 0.000 0.220 234 A C 1.521 179.066 177.584 -0.064 0.000 1.170 234 A CA 1.303 53.312 52.037 -0.046 0.000 0.636 234 A CB -0.169 18.823 19.000 -0.013 0.000 0.810 234 A HN 0.565 nan 8.150 nan 0.000 0.448 235 N N -0.046 118.627 118.700 -0.046 0.000 2.289 235 N HA -0.075 4.650 4.740 -0.026 0.000 0.184 235 N C 1.358 176.839 175.510 -0.048 0.000 1.016 235 N CA 0.952 53.977 53.050 -0.041 0.000 0.872 235 N CB -0.427 38.047 38.487 -0.021 0.000 0.973 235 N HN 0.538 nan 8.380 nan 0.000 0.433 236 L N 0.730 121.926 121.223 -0.045 0.000 2.478 236 L HA -0.029 4.295 4.340 -0.026 0.000 0.223 236 L C 2.096 178.893 176.870 -0.121 0.000 1.140 236 L CA 0.356 55.198 54.840 0.003 0.000 0.842 236 L CB -0.112 41.989 42.059 0.069 0.000 0.953 236 L HN 0.159 nan 8.230 nan 0.000 0.452 237 Q N -0.219 119.388 119.800 -0.321 0.000 2.020 237 Q HA -0.203 4.121 4.340 -0.026 0.000 0.202 237 Q C 2.431 178.171 176.000 -0.433 0.000 0.982 237 Q CA 2.128 57.471 55.803 -0.768 0.000 0.838 237 Q CB -0.206 28.117 28.738 -0.693 0.000 0.899 237 Q HN 0.580 nan 8.270 nan 0.000 0.423 238 S N 0.780 116.357 115.700 -0.206 0.000 2.402 238 S HA -0.071 4.383 4.470 -0.026 0.000 0.229 238 S C 2.018 176.575 174.600 -0.072 0.000 1.021 238 S CA 0.686 58.823 58.200 -0.106 0.000 0.974 238 S CB -0.491 62.664 63.200 -0.074 0.000 0.800 238 S HN 0.241 nan 8.310 nan 0.000 0.484 239 L N 0.621 121.795 121.223 -0.081 0.000 2.017 239 L HA -0.028 4.296 4.340 -0.026 0.000 0.208 239 L C 2.642 179.540 176.870 0.046 0.000 1.073 239 L CA 1.240 56.010 54.840 -0.117 0.000 0.745 239 L CB -0.728 41.234 42.059 -0.162 0.000 0.894 239 L HN 0.295 nan 8.230 nan 0.000 0.432 240 L N -0.701 120.636 121.223 0.190 0.000 2.093 240 L HA -0.207 4.118 4.340 -0.026 0.000 0.208 240 L C 2.510 179.543 176.870 0.271 0.000 1.085 240 L CA 0.635 55.678 54.840 0.338 0.000 0.755 240 L CB -0.304 42.010 42.059 0.426 0.000 0.904 240 L HN 0.224 nan 8.230 nan 0.000 0.435 241 L N -0.979 120.368 121.223 0.207 0.000 2.093 241 L HA -0.135 4.189 4.340 -0.026 0.000 0.208 241 L C 2.561 179.506 176.870 0.125 0.000 1.085 241 L CA 1.563 56.527 54.840 0.207 0.000 0.755 241 L CB -0.349 41.822 42.059 0.187 0.000 0.904 241 L HN 0.076 nan 8.230 nan 0.000 0.435 242 S N -0.204 115.537 115.700 0.068 0.000 2.368 242 S HA -0.170 4.284 4.470 -0.026 0.000 0.225 242 S C 2.104 176.739 174.600 0.059 0.000 1.030 242 S CA 1.133 59.353 58.200 0.033 0.000 0.999 242 S CB -0.585 62.596 63.200 -0.033 0.000 0.844 242 S HN 0.654 nan 8.310 nan 0.000 0.459 243 A N 1.182 124.067 122.820 0.108 0.000 1.933 243 A HA -0.192 4.112 4.320 -0.026 0.000 0.218 243 A C 2.109 179.770 177.584 0.127 0.000 1.175 243 A CA 1.716 53.850 52.037 0.162 0.000 0.628 243 A CB -0.682 18.522 19.000 0.339 0.000 0.814 243 A HN 0.572 nan 8.150 nan 0.000 0.444 244 Q N -0.313 119.567 119.800 0.133 0.000 2.050 244 Q HA -0.150 4.174 4.340 -0.026 0.000 0.202 244 Q C 1.978 178.028 176.000 0.084 0.000 0.980 244 Q CA 1.821 57.688 55.803 0.108 0.000 0.840 244 Q CB -0.254 28.564 28.738 0.132 0.000 0.898 244 Q HN 0.696 nan 8.270 nan 0.000 0.424 245 I N 0.660 121.279 120.570 0.081 0.000 2.226 245 I HA -0.237 3.917 4.170 -0.026 0.000 0.245 245 I C 2.218 178.364 176.117 0.048 0.000 1.100 245 I CA 1.700 63.036 61.300 0.061 0.000 1.374 245 I CB -0.288 37.744 38.000 0.054 0.000 1.057 245 I HN 0.405 nan 8.210 nan 0.000 0.413 246 T N -2.274 112.308 114.554 0.048 0.000 3.107 246 T HA 0.290 4.624 4.350 -0.026 0.000 0.249 246 T C 1.398 176.122 174.700 0.041 0.000 1.096 246 T CA 0.339 62.461 62.100 0.038 0.000 1.012 246 T CB 0.392 69.278 68.868 0.030 0.000 0.977 246 T HN 0.525 nan 8.240 nan 0.000 0.527 247 G N 1.820 110.649 108.800 0.048 0.000 2.160 247 G HA2 -0.242 3.703 3.960 -0.026 0.000 0.244 247 G HA3 -0.242 3.703 3.960 -0.026 0.000 0.244 247 G C -0.025 174.902 174.900 0.044 0.000 1.022 247 G CA 0.100 45.224 45.100 0.041 0.000 0.741 247 G HN 0.579 nan 8.290 nan 0.000 0.508 248 M N 0.671 120.309 119.600 0.064 0.000 2.240 248 M HA 0.293 4.758 4.480 -0.026 0.000 0.333 248 M C 0.855 177.188 176.300 0.055 0.000 1.110 248 M CA 0.429 55.774 55.300 0.075 0.000 1.173 248 M CB 0.508 33.188 32.600 0.133 0.000 1.458 248 M HN 0.123 nan 8.290 nan 0.000 0.458 249 T N 2.610 117.185 114.554 0.035 0.000 2.817 249 T HA 0.442 4.776 4.350 -0.026 0.000 0.293 249 T C -0.268 174.417 174.700 -0.024 0.000 0.964 249 T CA -0.752 61.347 62.100 -0.002 0.000 1.085 249 T CB 0.408 69.270 68.868 -0.010 0.000 0.921 249 T HN 0.536 nan 8.240 nan 0.000 0.502 250 V N 1.297 121.163 119.914 -0.080 0.000 2.815 250 V HA 0.850 4.954 4.120 -0.026 0.000 0.314 250 V C -0.208 175.765 176.094 -0.202 0.000 1.064 250 V CA -0.732 61.456 62.300 -0.185 0.000 0.952 250 V CB 2.067 33.731 31.823 -0.265 0.000 1.020 250 V HN 0.767 nan 8.190 nan 0.000 0.439 251 T N 4.995 119.403 114.554 -0.243 0.000 2.792 251 T HA 0.663 4.997 4.350 -0.026 0.000 0.280 251 T C -0.334 174.200 174.700 -0.277 0.000 0.990 251 T CA -0.083 61.889 62.100 -0.214 0.000 0.960 251 T CB 1.004 69.782 68.868 -0.150 0.000 0.939 251 T HN 0.649 nan 8.240 nan 0.000 0.439 252 I N 3.274 123.662 120.570 -0.304 0.000 2.359 252 I HA 0.397 4.552 4.170 -0.026 0.000 0.294 252 I C 0.163 176.137 176.117 -0.238 0.000 0.987 252 I CA -0.787 60.287 61.300 -0.378 0.000 1.225 252 I CB 1.411 39.030 38.000 -0.634 0.000 1.366 252 I HN 0.316 nan 8.210 nan 0.000 0.466 253 K N 3.994 124.297 120.400 -0.161 0.000 2.235 253 K HA 0.657 4.962 4.320 -0.026 0.000 0.266 253 K C -0.584 175.982 176.600 -0.057 0.000 0.980 253 K CA -0.493 55.738 56.287 -0.094 0.000 0.849 253 K CB 2.054 34.517 32.500 -0.062 0.000 1.098 253 K HN 0.554 nan 8.250 nan 0.000 0.445 254 T N 0.876 115.395 114.554 -0.059 0.000 2.957 254 T HA 0.180 4.514 4.350 -0.026 0.000 0.336 254 T C -0.416 174.257 174.700 -0.045 0.000 1.462 254 T CA -0.692 61.383 62.100 -0.041 0.000 1.073 254 T CB 1.070 69.913 68.868 -0.041 0.000 1.319 254 T HN 0.658 nan 8.240 nan 0.000 0.485 255 N N 1.276 119.957 118.700 -0.031 0.000 2.463 255 N HA 0.250 4.975 4.740 -0.026 0.000 0.181 255 N C 0.752 176.255 175.510 -0.012 0.000 1.078 255 N CA 0.375 53.417 53.050 -0.014 0.000 0.902 255 N CB 0.273 38.760 38.487 0.000 0.000 0.970 255 N HN 0.601 nan 8.380 nan 0.000 0.451 256 A N 0.549 123.330 122.820 -0.065 0.000 3.245 256 A HA 0.226 4.530 4.320 -0.026 0.000 0.282 256 A C -0.271 177.102 177.584 -0.352 0.000 1.417 256 A CA -0.399 51.543 52.037 -0.158 0.000 1.149 256 A CB -0.430 18.453 19.000 -0.194 0.000 1.155 256 A HN 0.372 nan 8.150 nan 0.000 0.602 257 c N 3.348 121.867 118.600 -0.136 0.000 2.183 257 c HA 0.651 5.205 4.570 -0.026 0.000 0.409 257 c C -0.020 174.059 174.090 -0.019 0.000 1.022 257 c CA -0.235 56.026 56.329 -0.114 0.000 1.367 257 c CB -2.386 40.093 42.510 -0.052 0.000 1.650 257 c HN 0.866 nan 8.230 nan 0.000 0.499 258 H N 0.950 120.026 119.070 0.011 0.000 3.014 258 H HA 0.447 4.988 4.556 -0.025 0.000 0.337 258 H C -0.774 174.575 175.328 0.036 0.000 1.320 258 H CA -0.922 55.137 56.048 0.019 0.000 1.128 258 H CB -0.060 29.718 29.762 0.026 0.000 1.862 258 H HN 0.181 nan 8.280 nan 0.000 0.536 259 N N 0.428 119.253 118.700 0.208 0.000 2.454 259 N HA 0.263 4.988 4.740 -0.026 0.000 0.260 259 N C 1.139 176.794 175.510 0.242 0.000 1.218 259 N CA 2.022 55.166 53.050 0.157 0.000 0.904 259 N CB 0.881 39.438 38.487 0.116 0.000 1.065 259 N HN 1.101 nan 8.380 nan 0.000 0.462 260 G N 1.124 110.044 108.800 0.201 0.000 2.176 260 G HA2 -0.212 3.732 3.960 -0.026 0.000 0.253 260 G HA3 -0.212 3.732 3.960 -0.026 0.000 0.253 260 G C 0.529 175.639 174.900 0.350 0.000 0.979 260 G CA 0.097 45.357 45.100 0.266 0.000 0.641 260 G HN 0.844 nan 8.290 nan 0.000 0.530 261 G N 0.027 108.877 108.800 0.084 0.000 2.503 261 G HA2 0.669 4.613 3.960 -0.026 0.000 0.257 261 G HA3 0.669 4.613 3.960 -0.026 0.000 0.257 261 G C 0.681 175.495 174.900 -0.143 0.000 1.214 261 G CA 0.464 45.461 45.100 -0.172 0.000 0.839 261 G HN 1.162 nan 8.290 nan 0.000 0.559 262 G N -0.829 107.753 108.800 -0.362 0.000 2.476 262 G HA2 0.692 4.636 3.960 -0.026 0.000 0.286 262 G HA3 0.692 4.636 3.960 -0.026 0.000 0.286 262 G C -0.782 173.889 174.900 -0.380 0.000 1.177 262 G CA -0.510 44.018 45.100 -0.953 0.000 0.870 262 G HN 1.052 nan 8.290 nan 0.000 0.528 263 F N -1.570 118.081 119.950 -0.498 0.000 2.686 263 F HA 0.641 5.150 4.527 -0.031 0.000 0.311 263 F C 0.392 176.067 175.800 -0.209 0.000 1.128 263 F CA -0.537 57.297 58.000 -0.276 0.000 0.946 263 F CB 1.682 40.550 39.000 -0.220 0.000 1.336 263 F HN 0.490 nan 8.300 nan 0.000 0.457 264 S N -1.796 113.881 115.700 -0.039 0.000 2.651 264 S HA 0.330 4.784 4.470 -0.026 0.000 0.259 264 S C -0.452 174.214 174.600 0.110 0.000 1.073 264 S CA -0.304 57.850 58.200 -0.077 0.000 1.090 264 S CB -0.159 62.990 63.200 -0.085 0.000 1.042 264 S HN 0.680 nan 8.310 nan 0.000 0.581 265 E N 1.517 121.819 120.200 0.169 0.000 2.175 265 E HA 0.660 4.994 4.350 -0.026 0.000 0.278 265 E C -1.417 175.207 176.600 0.040 0.000 0.969 265 E CA -0.735 55.716 56.400 0.086 0.000 0.796 265 E CB 2.224 31.938 29.700 0.023 0.000 1.104 265 E HN 0.145 nan 8.360 nan 0.000 0.395 266 V N 3.905 123.791 119.914 -0.046 0.000 2.808 266 V HA 0.414 4.518 4.120 -0.026 0.000 0.308 266 V C -0.531 175.352 176.094 -0.352 0.000 1.099 266 V CA -0.760 61.376 62.300 -0.274 0.000 0.920 266 V CB 1.833 33.394 31.823 -0.437 0.000 1.014 266 V HN 0.590 nan 8.190 nan 0.000 0.425 267 I N 3.737 124.075 120.570 -0.386 0.000 2.377 267 I HA 0.529 4.684 4.170 -0.026 0.000 0.293 267 I C -1.132 174.753 176.117 -0.387 0.000 0.987 267 I CA -0.248 60.902 61.300 -0.250 0.000 1.185 267 I CB 1.573 39.499 38.000 -0.122 0.000 1.341 267 I HN 0.437 nan 8.210 nan 0.000 0.455 268 F N 5.567 125.513 119.950 -0.006 0.000 2.411 268 F HA 0.597 5.121 4.527 -0.006 0.000 0.352 268 F C 0.487 176.283 175.800 -0.006 0.000 1.123 268 F CA -0.516 57.481 58.000 -0.004 0.000 1.044 268 F CB 1.058 40.061 39.000 0.004 0.000 1.135 268 F HN 0.314 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.579 120.500 0.131 0.000 2.786 269 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 269 R CA 0.000 56.147 56.100 0.079 0.000 0.921 269 R CB 0.000 30.319 30.300 0.032 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535