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 1an4_1_A DATA FIRST_RESID 196 DATA SEQUENCE MDEKRRAQHN EVERRRRDKI NNWIVQLSKI IPDSSMESTK SGQSKGGILS DATA SEQUENCE KASDYIQELR QSNHR 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 196 M HA 0.000 nan 4.480 nan 0.000 0.227 196 M C 0.000 176.302 176.300 0.004 0.000 1.140 196 M CA 0.000 55.302 55.300 0.003 0.000 0.988 196 M CB 0.000 32.602 32.600 0.003 0.000 1.302 197 D N 2.812 123.215 120.400 0.004 0.000 2.503 197 D HA 0.002 4.643 4.640 0.001 0.000 0.280 197 D C 0.480 176.784 176.300 0.007 0.000 1.405 197 D CA 1.036 55.039 54.000 0.005 0.000 1.049 197 D CB 0.619 41.422 40.800 0.006 0.000 1.127 197 D HN 0.272 nan 8.370 nan 0.000 0.551 198 E N 2.604 122.808 120.200 0.005 0.000 3.651 198 E HA 0.066 4.417 4.350 0.001 0.000 0.220 198 E C -0.174 176.428 176.600 0.004 0.000 1.222 198 E CA -0.596 55.808 56.400 0.007 0.000 1.114 198 E CB 0.223 29.926 29.700 0.006 0.000 1.278 198 E HN 0.261 nan 8.360 nan 0.000 0.412 199 K N 0.838 121.241 120.400 0.004 0.000 2.552 199 K HA -0.087 4.233 4.320 0.001 0.000 0.276 199 K C 1.403 177.998 176.600 -0.009 0.000 0.960 199 K CA 0.307 56.592 56.287 -0.003 0.000 0.961 199 K CB 0.835 33.334 32.500 -0.003 0.000 0.902 199 K HN 0.195 nan 8.250 nan 0.000 0.515 200 R N 2.155 122.643 120.500 -0.020 0.000 2.334 200 R HA 0.033 4.374 4.340 0.001 0.000 0.216 200 R C -0.046 176.222 176.300 -0.052 0.000 0.905 200 R CA 0.279 56.363 56.100 -0.026 0.000 1.064 200 R CB -0.038 30.248 30.300 -0.023 0.000 1.046 200 R HN 0.298 nan 8.270 nan 0.000 0.508 201 R N 1.895 122.352 120.500 -0.072 0.000 2.903 201 R HA 0.014 4.354 4.340 0.001 0.000 0.315 201 R C -0.337 175.845 176.300 -0.197 0.000 1.219 201 R CA 0.707 56.714 56.100 -0.156 0.000 0.977 201 R CB -0.627 29.582 30.300 -0.152 0.000 1.042 201 R HN 0.381 nan 8.270 nan 0.000 0.466 202 A N 3.544 126.268 122.820 -0.160 0.000 2.959 202 A HA 0.165 4.485 4.320 0.001 0.000 0.280 202 A C -0.043 177.496 177.584 -0.075 0.000 0.953 202 A CA -0.495 51.490 52.037 -0.087 0.000 1.047 202 A CB 0.406 19.391 19.000 -0.025 0.000 1.147 202 A HN 0.492 nan 8.150 nan 0.000 0.489 203 Q N 0.409 120.112 119.800 -0.162 0.000 2.490 203 Q HA 0.417 4.757 4.340 0.001 0.000 0.397 203 Q C -0.271 175.737 176.000 0.014 0.000 0.937 203 Q CA 0.179 55.940 55.803 -0.069 0.000 1.108 203 Q CB -0.527 28.160 28.738 -0.085 0.000 1.336 203 Q HN 0.829 nan 8.270 nan 0.000 0.410 204 H N -1.731 117.341 119.070 0.004 0.000 4.003 204 H HA 0.315 4.871 4.556 0.000 0.000 0.368 204 H C 0.572 175.903 175.328 0.005 0.000 1.587 204 H CA -0.930 55.121 56.048 0.005 0.000 1.281 204 H CB 0.789 30.553 29.762 0.004 0.000 1.104 204 H HN 0.193 nan 8.280 nan 0.000 0.776 205 N N 1.075 119.857 118.700 0.137 0.000 2.165 205 N HA -0.282 4.458 4.740 0.001 0.000 0.200 205 N C 1.452 176.990 175.510 0.047 0.000 0.991 205 N CA 2.091 55.172 53.050 0.051 0.000 0.904 205 N CB -0.232 38.269 38.487 0.024 0.000 1.068 205 N HN 0.491 nan 8.380 nan 0.000 0.530 206 E N -0.009 120.223 120.200 0.053 0.000 2.153 206 E HA -0.113 4.237 4.350 0.001 0.000 0.194 206 E C 1.712 178.333 176.600 0.036 0.000 0.988 206 E CA 0.623 57.045 56.400 0.038 0.000 0.811 206 E CB 0.074 29.794 29.700 0.034 0.000 0.746 206 E HN 0.138 nan 8.360 nan 0.000 0.466 207 V N 0.674 120.614 119.914 0.044 0.000 2.223 207 V HA -0.262 3.859 4.120 0.001 0.000 0.244 207 V C 2.301 178.416 176.094 0.033 0.000 1.045 207 V CA 2.337 64.659 62.300 0.037 0.000 1.000 207 V CB -0.410 31.436 31.823 0.039 0.000 0.635 207 V HN 0.306 nan 8.190 nan 0.000 0.445 208 E N 0.321 120.544 120.200 0.037 0.000 2.006 208 E HA -0.202 4.148 4.350 0.001 0.000 0.192 208 E C 2.401 179.018 176.600 0.029 0.000 0.993 208 E CA 1.075 57.494 56.400 0.031 0.000 0.808 208 E CB -0.434 29.285 29.700 0.030 0.000 0.764 208 E HN 0.233 nan 8.360 nan 0.000 0.449 209 R N 1.044 121.560 120.500 0.027 0.000 2.371 209 R HA -0.152 4.189 4.340 0.001 0.000 0.226 209 R C 1.959 178.276 176.300 0.029 0.000 1.132 209 R CA 1.135 57.251 56.100 0.026 0.000 1.027 209 R CB -0.390 29.922 30.300 0.021 0.000 0.848 209 R HN 0.170 nan 8.270 nan 0.000 0.479 210 R N 0.295 120.812 120.500 0.028 0.000 2.115 210 R HA -0.119 4.221 4.340 0.001 0.000 0.230 210 R C 2.382 178.702 176.300 0.033 0.000 1.111 210 R CA 1.539 57.656 56.100 0.028 0.000 0.976 210 R CB -0.089 30.226 30.300 0.025 0.000 0.870 210 R HN 0.228 nan 8.270 nan 0.000 0.445 211 R N 0.471 120.991 120.500 0.033 0.000 2.060 211 R HA -0.114 4.226 4.340 0.001 0.000 0.225 211 R C 2.129 178.459 176.300 0.051 0.000 1.155 211 R CA 1.494 57.615 56.100 0.035 0.000 0.930 211 R CB -0.159 30.158 30.300 0.028 0.000 0.829 211 R HN 0.088 nan 8.270 nan 0.000 0.433 212 R N 1.107 121.638 120.500 0.051 0.000 2.113 212 R HA -0.186 4.154 4.340 0.001 0.000 0.231 212 R C 2.222 178.570 176.300 0.081 0.000 1.129 212 R CA 1.774 57.915 56.100 0.069 0.000 0.915 212 R CB -1.228 29.104 30.300 0.054 0.000 0.837 212 R HN 0.385 nan 8.270 nan 0.000 0.430 213 D N 0.726 121.161 120.400 0.058 0.000 2.339 213 D HA -0.257 4.383 4.640 0.001 0.000 0.189 213 D C 1.506 177.852 176.300 0.076 0.000 1.022 213 D CA 1.803 55.835 54.000 0.053 0.000 0.884 213 D CB -0.051 40.772 40.800 0.038 0.000 0.916 213 D HN 0.234 nan 8.370 nan 0.000 0.453 214 K N -0.002 120.448 120.400 0.084 0.000 1.987 214 K HA -0.174 4.146 4.320 0.001 0.000 0.216 214 K C 2.552 179.274 176.600 0.205 0.000 1.051 214 K CA 1.135 57.487 56.287 0.108 0.000 0.942 214 K CB -0.679 31.871 32.500 0.083 0.000 0.722 214 K HN 0.293 nan 8.250 nan 0.000 0.444 215 I N 2.100 122.821 120.570 0.252 0.000 2.761 215 I HA -0.281 3.889 4.170 0.001 0.000 0.266 215 I C 2.243 178.610 176.117 0.416 0.000 1.239 215 I CA 0.746 62.366 61.300 0.535 0.000 1.451 215 I CB -0.303 37.934 38.000 0.396 0.000 1.096 215 I HN 0.306 nan 8.210 nan 0.000 0.465 216 N N 0.619 119.416 118.700 0.161 0.000 2.250 216 N HA -0.152 4.588 4.740 0.001 0.000 0.181 216 N C 1.378 176.832 175.510 -0.092 0.000 1.017 216 N CA 0.853 53.903 53.050 -0.001 0.000 0.866 216 N CB 0.058 38.545 38.487 0.001 0.000 0.985 216 N HN 0.251 nan 8.380 nan 0.000 0.429 217 N N 0.617 119.323 118.700 0.010 0.000 2.449 217 N HA -0.016 4.724 4.740 0.001 0.000 0.191 217 N C 1.220 176.729 175.510 -0.003 0.000 1.161 217 N CA 0.189 53.228 53.050 -0.018 0.000 0.863 217 N CB -0.052 38.446 38.487 0.018 0.000 0.980 217 N HN 0.515 nan 8.380 nan 0.000 0.458 218 W N -0.550 120.754 121.300 0.007 0.000 2.640 218 W HA 0.227 4.887 4.660 0.000 0.000 0.271 218 W C 1.048 177.572 176.519 0.009 0.000 1.218 218 W CA 0.023 57.373 57.345 0.009 0.000 1.382 218 W CB -0.806 28.660 29.460 0.010 0.000 1.067 218 W HN -0.088 nan 8.180 nan 0.000 0.590 219 I N 2.133 121.637 120.570 -1.775 0.000 2.163 219 I HA -0.262 3.909 4.170 0.001 0.000 0.240 219 I C 2.769 178.476 176.117 -0.683 0.000 1.081 219 I CA 1.770 62.067 61.300 -1.672 0.000 1.353 219 I CB -1.531 35.669 38.000 -1.333 0.000 1.054 219 I HN -0.128 nan 8.210 nan 0.000 0.407 220 V N 0.906 120.548 119.914 -0.453 0.000 2.736 220 V HA -0.361 3.759 4.120 0.001 0.000 0.262 220 V C 2.297 178.291 176.094 -0.166 0.000 1.114 220 V CA 2.041 64.196 62.300 -0.241 0.000 1.133 220 V CB -0.501 31.226 31.823 -0.160 0.000 0.703 220 V HN 0.516 nan 8.190 nan 0.000 0.495 221 Q N -0.611 119.091 119.800 -0.162 0.000 1.890 221 Q HA -0.076 4.264 4.340 0.001 0.000 0.208 221 Q C 2.209 178.169 176.000 -0.066 0.000 0.982 221 Q CA 2.518 58.280 55.803 -0.069 0.000 0.856 221 Q CB -0.358 28.377 28.738 -0.006 0.000 0.915 221 Q HN 0.554 nan 8.270 nan 0.000 0.427 222 L N 0.234 121.414 121.223 -0.071 0.000 1.987 222 L HA -0.338 4.002 4.340 0.001 0.000 0.230 222 L C 2.352 179.180 176.870 -0.069 0.000 1.089 222 L CA 2.100 56.916 54.840 -0.040 0.000 0.802 222 L CB -1.871 40.163 42.059 -0.042 0.000 0.905 222 L HN 0.339 nan 8.230 nan 0.000 0.441 223 S N -0.656 114.971 115.700 -0.121 0.000 2.422 223 S HA -0.294 4.177 4.470 0.001 0.000 0.248 223 S C 2.097 176.649 174.600 -0.080 0.000 1.069 223 S CA 2.253 60.387 58.200 -0.109 0.000 1.214 223 S CB -0.172 62.946 63.200 -0.136 0.000 1.122 223 S HN 0.294 nan 8.310 nan 0.000 0.432 224 K N 0.342 120.699 120.400 -0.072 0.000 2.057 224 K HA 0.074 4.394 4.320 0.001 0.000 0.206 224 K C 1.611 178.191 176.600 -0.034 0.000 1.050 224 K CA 0.932 57.189 56.287 -0.050 0.000 0.935 224 K CB -0.589 31.885 32.500 -0.043 0.000 0.715 224 K HN 0.373 nan 8.250 nan 0.000 0.439 225 I N 1.091 121.647 120.570 -0.023 0.000 3.749 225 I HA 0.083 4.254 4.170 0.001 0.000 0.314 225 I C -0.094 176.034 176.117 0.018 0.000 1.267 225 I CA 0.189 61.494 61.300 0.008 0.000 1.169 225 I CB -0.138 37.877 38.000 0.025 0.000 1.009 225 I HN -0.005 nan 8.210 nan 0.000 0.444 226 I N 1.779 122.327 120.570 -0.037 0.000 2.583 226 I HA 0.238 4.409 4.170 0.001 0.000 0.276 226 I C -2.299 173.719 176.117 -0.164 0.000 1.089 226 I CA -1.738 59.499 61.300 -0.105 0.000 1.103 226 I CB 1.191 39.146 38.000 -0.075 0.000 1.209 226 I HN -0.118 nan 8.210 nan 0.000 0.484 227 P HA -0.110 nan 4.420 nan 0.000 0.247 227 P C -0.610 176.580 177.300 -0.182 0.000 1.141 227 P CA 0.849 63.846 63.100 -0.171 0.000 0.858 227 P CB 0.266 31.850 31.700 -0.194 0.000 0.804 228 D N 1.549 121.877 120.400 -0.120 0.000 2.525 228 D HA 0.194 4.834 4.640 0.001 0.000 0.249 228 D C 0.010 176.268 176.300 -0.070 0.000 1.072 228 D CA -0.591 53.349 54.000 -0.100 0.000 1.067 228 D CB 1.459 42.207 40.800 -0.086 0.000 1.282 228 D HN 0.034 nan 8.370 nan 0.000 0.587 229 S N 0.081 115.747 115.700 -0.058 0.000 2.763 229 S HA 0.044 4.514 4.470 0.001 0.000 0.237 229 S C 0.408 174.987 174.600 -0.035 0.000 0.966 229 S CA -0.328 57.847 58.200 -0.042 0.000 1.017 229 S CB -0.160 63.019 63.200 -0.035 0.000 0.780 229 S HN 0.283 nan 8.310 nan 0.000 0.476 230 S N 3.828 119.505 115.700 -0.038 0.000 4.051 230 S HA 0.130 4.600 4.470 0.001 0.000 0.215 230 S C 1.031 175.615 174.600 -0.027 0.000 1.289 230 S CA -0.185 57.995 58.200 -0.033 0.000 0.907 230 S CB -0.652 62.526 63.200 -0.037 0.000 1.603 230 S HN 0.410 nan 8.310 nan 0.000 0.453 231 M N 1.648 121.235 119.600 -0.023 0.000 7.317 231 M HA -0.236 4.244 4.480 0.001 0.000 0.067 231 M C 0.468 176.757 176.300 -0.018 0.000 0.480 231 M CA 1.848 57.137 55.300 -0.019 0.000 1.311 231 M CB -0.499 32.092 32.600 -0.016 0.000 0.421 231 M HN 0.488 nan 8.290 nan 0.000 0.151 232 E N -1.828 118.363 120.200 -0.015 0.000 2.393 232 E HA 0.564 4.915 4.350 0.001 0.000 0.282 232 E C -1.337 175.256 176.600 -0.012 0.000 1.096 232 E CA 0.294 56.685 56.400 -0.014 0.000 0.866 232 E CB 1.403 31.095 29.700 -0.013 0.000 1.232 232 E HN 0.664 nan 8.360 nan 0.000 0.431 233 S N -0.565 115.128 115.700 -0.011 0.000 4.319 233 S HA 0.266 4.736 4.470 0.001 0.000 0.257 233 S C -0.946 173.648 174.600 -0.010 0.000 0.986 233 S CA -0.043 58.151 58.200 -0.010 0.000 1.189 233 S CB 0.136 63.331 63.200 -0.010 0.000 1.909 233 S HN 0.631 nan 8.310 nan 0.000 0.462 234 T N 1.426 115.974 114.554 -0.009 0.000 2.845 234 T HA 0.613 4.964 4.350 0.001 0.000 0.288 234 T C -0.850 173.844 174.700 -0.010 0.000 0.980 234 T CA -0.545 61.549 62.100 -0.009 0.000 1.071 234 T CB 0.300 69.163 68.868 -0.008 0.000 0.941 234 T HN 0.487 nan 8.240 nan 0.000 0.487 235 K N 2.729 123.123 120.400 -0.010 0.000 4.892 235 K HA -0.147 4.173 4.320 0.001 0.000 0.344 235 K C 0.608 177.200 176.600 -0.014 0.000 0.694 235 K CA 0.553 56.833 56.287 -0.011 0.000 0.860 235 K CB -1.418 31.076 32.500 -0.010 0.000 2.037 235 K HN 0.777 nan 8.250 nan 0.000 0.334 236 S N 1.431 117.122 115.700 -0.015 0.000 3.231 236 S HA -0.167 4.304 4.470 0.001 0.000 0.170 236 S C 1.481 176.068 174.600 -0.020 0.000 0.424 236 S CA 0.465 58.654 58.200 -0.018 0.000 1.723 236 S CB -0.539 62.650 63.200 -0.019 0.000 0.872 236 S HN 0.813 nan 8.310 nan 0.000 0.408 237 G N 0.184 108.972 108.800 -0.019 0.000 3.126 237 G HA2 0.171 4.132 3.960 0.001 0.000 0.224 237 G HA3 0.171 4.132 3.960 0.001 0.000 0.224 237 G C 0.205 175.091 174.900 -0.023 0.000 1.142 237 G CA -0.416 44.671 45.100 -0.021 0.000 0.759 237 G HN 0.551 nan 8.290 nan 0.000 0.550 238 Q N 0.993 120.779 119.800 -0.024 0.000 2.340 238 Q HA 0.492 4.832 4.340 0.001 0.000 0.249 238 Q C 0.131 176.112 176.000 -0.031 0.000 0.957 238 Q CA -0.103 55.685 55.803 -0.024 0.000 0.882 238 Q CB 0.862 29.587 28.738 -0.021 0.000 1.235 238 Q HN 0.142 nan 8.270 nan 0.000 0.439 239 S N 1.813 117.494 115.700 -0.032 0.000 2.669 239 S HA 0.125 4.595 4.470 0.001 0.000 0.270 239 S C 0.117 174.691 174.600 -0.044 0.000 1.225 239 S CA -0.522 57.654 58.200 -0.041 0.000 0.991 239 S CB 0.817 63.993 63.200 -0.040 0.000 0.987 239 S HN 0.716 nan 8.310 nan 0.000 0.552 240 K N 0.428 120.792 120.400 -0.060 0.000 2.678 240 K HA -0.032 4.289 4.320 0.001 0.000 0.195 240 K C 1.021 177.596 176.600 -0.042 0.000 1.034 240 K CA 1.153 57.400 56.287 -0.067 0.000 0.946 240 K CB -1.078 31.355 32.500 -0.112 0.000 0.785 240 K HN 0.581 nan 8.250 nan 0.000 0.492 241 G N -0.527 108.256 108.800 -0.027 0.000 3.126 241 G HA2 0.151 4.111 3.960 0.001 0.000 0.224 241 G HA3 0.151 4.111 3.960 0.001 0.000 0.224 241 G C 0.882 175.774 174.900 -0.013 0.000 1.142 241 G CA -0.103 44.991 45.100 -0.011 0.000 0.759 241 G HN 0.458 nan 8.290 nan 0.000 0.550 242 G N -0.263 108.524 108.800 -0.023 0.000 3.377 242 G HA2 0.269 4.230 3.960 0.001 0.000 0.257 242 G HA3 0.269 4.230 3.960 0.001 0.000 0.257 242 G C 0.800 175.681 174.900 -0.032 0.000 1.038 242 G CA 0.032 45.118 45.100 -0.024 0.000 0.809 242 G HN 0.225 nan 8.290 nan 0.000 0.526 243 I N 0.236 120.785 120.570 -0.036 0.000 3.345 243 I HA 0.223 4.393 4.170 0.001 0.000 0.258 243 I C 2.175 178.273 176.117 -0.032 0.000 1.134 243 I CA 0.122 61.395 61.300 -0.045 0.000 1.457 243 I CB -0.084 37.878 38.000 -0.064 0.000 1.425 243 I HN 0.053 nan 8.210 nan 0.000 0.461 244 L N 1.553 122.766 121.223 -0.017 0.000 2.211 244 L HA -0.265 4.076 4.340 0.001 0.000 0.216 244 L C 2.318 179.192 176.870 0.007 0.000 1.092 244 L CA 2.330 57.176 54.840 0.009 0.000 0.767 244 L CB -0.784 41.292 42.059 0.027 0.000 0.894 244 L HN 0.292 nan 8.230 nan 0.000 0.437 245 S N 0.544 116.241 115.700 -0.005 0.000 2.398 245 S HA -0.274 4.196 4.470 0.001 0.000 0.220 245 S C 1.844 176.436 174.600 -0.013 0.000 1.038 245 S CA 1.720 59.916 58.200 -0.007 0.000 1.080 245 S CB -0.465 62.726 63.200 -0.015 0.000 1.039 245 S HN 0.359 nan 8.310 nan 0.000 0.419 246 K N 1.947 122.328 120.400 -0.031 0.000 1.980 246 K HA 0.176 4.496 4.320 0.001 0.000 0.208 246 K C 2.033 178.607 176.600 -0.042 0.000 1.043 246 K CA 1.294 57.551 56.287 -0.051 0.000 0.938 246 K CB -1.321 31.127 32.500 -0.087 0.000 0.724 246 K HN 0.297 nan 8.250 nan 0.000 0.438 247 A N 0.379 123.173 122.820 -0.043 0.000 2.444 247 A HA -0.446 3.875 4.320 0.001 0.000 0.267 247 A C 2.090 179.691 177.584 0.029 0.000 2.810 247 A CA 4.022 56.052 52.037 -0.011 0.000 1.029 247 A CB -1.949 17.060 19.000 0.015 0.000 0.520 247 A HN 0.541 nan 8.150 nan 0.000 0.443 248 S N 0.069 115.800 115.700 0.052 0.000 2.451 248 S HA -0.418 4.053 4.470 0.001 0.000 0.272 248 S C 1.718 176.367 174.600 0.081 0.000 1.136 248 S CA 2.188 60.429 58.200 0.069 0.000 1.209 248 S CB -1.209 62.024 63.200 0.054 0.000 1.130 248 S HN 0.895 nan 8.310 nan 0.000 0.440 249 D N 0.330 120.770 120.400 0.066 0.000 2.633 249 D HA -0.288 4.353 4.640 0.001 0.000 0.206 249 D C 1.710 178.116 176.300 0.177 0.000 1.055 249 D CA 2.277 56.331 54.000 0.090 0.000 0.903 249 D CB -0.488 40.343 40.800 0.051 0.000 1.115 249 D HN 0.414 nan 8.370 nan 0.000 0.479 250 Y N 0.487 120.802 120.300 0.024 0.000 2.132 250 Y HA -0.230 4.321 4.550 0.001 0.000 0.280 250 Y C 2.656 178.575 175.900 0.032 0.000 1.193 250 Y CA 1.121 59.237 58.100 0.025 0.000 1.157 250 Y CB -0.866 37.609 38.460 0.025 0.000 0.966 250 Y HN 0.159 nan 8.280 nan 0.000 0.511 251 I N -0.053 120.642 120.570 0.207 0.000 2.286 251 I HA -0.328 3.842 4.170 0.001 0.000 0.248 251 I C 2.515 178.685 176.117 0.087 0.000 1.115 251 I CA 1.767 63.146 61.300 0.131 0.000 1.392 251 I CB -0.829 37.245 38.000 0.123 0.000 1.065 251 I HN 0.248 nan 8.210 nan 0.000 0.418 252 Q N 2.251 122.099 119.800 0.080 0.000 1.990 252 Q HA -0.251 4.090 4.340 0.001 0.000 0.200 252 Q C 1.777 177.801 176.000 0.041 0.000 0.980 252 Q CA 1.946 57.779 55.803 0.049 0.000 0.832 252 Q CB -1.037 27.727 28.738 0.045 0.000 0.897 252 Q HN 0.679 nan 8.270 nan 0.000 0.427 253 E N 0.155 120.387 120.200 0.053 0.000 2.482 253 E HA -0.046 4.304 4.350 0.001 0.000 0.200 253 E C 0.996 177.598 176.600 0.003 0.000 1.147 253 E CA 0.230 56.649 56.400 0.032 0.000 0.912 253 E CB 0.025 29.753 29.700 0.048 0.000 0.938 253 E HN 0.437 nan 8.360 nan 0.000 0.519 254 L N -0.411 120.821 121.223 0.014 0.000 2.730 254 L HA 0.189 4.530 4.340 0.001 0.000 0.236 254 L C 2.394 179.288 176.870 0.039 0.000 1.061 254 L CA -0.010 54.830 54.840 -0.000 0.000 0.898 254 L CB -0.298 41.758 42.059 -0.006 0.000 1.270 254 L HN 0.218 nan 8.230 nan 0.000 0.500 255 R N 1.006 121.532 120.500 0.043 0.000 2.056 255 R HA -0.116 4.225 4.340 0.001 0.000 0.227 255 R C 1.835 178.134 176.300 -0.003 0.000 1.149 255 R CA 1.384 57.496 56.100 0.021 0.000 0.937 255 R CB -0.520 29.754 30.300 -0.044 0.000 0.835 255 R HN 0.313 nan 8.270 nan 0.000 0.430 256 Q N 0.600 120.394 119.800 -0.009 0.000 1.850 256 Q HA -0.220 4.121 4.340 0.001 0.000 0.285 256 Q C 1.638 177.636 176.000 -0.003 0.000 1.057 256 Q CA 3.385 59.183 55.803 -0.009 0.000 0.892 256 Q CB -0.542 28.196 28.738 -0.000 0.000 1.003 256 Q HN 0.459 nan 8.270 nan 0.000 0.422 257 S N 0.281 115.982 115.700 0.002 0.000 2.528 257 S HA -0.111 4.359 4.470 0.001 0.000 0.244 257 S C 0.729 175.334 174.600 0.009 0.000 0.982 257 S CA 1.586 59.787 58.200 0.002 0.000 0.953 257 S CB -0.256 62.941 63.200 -0.005 0.000 0.754 257 S HN 0.484 nan 8.310 nan 0.000 0.529 258 N N -1.461 117.254 118.700 0.025 0.000 2.216 258 N HA 0.064 4.804 4.740 0.001 0.000 0.282 258 N C 0.128 175.693 175.510 0.091 0.000 0.914 258 N CA -0.300 52.776 53.050 0.042 0.000 0.805 258 N CB 0.209 38.713 38.487 0.029 0.000 1.883 258 N HN 0.407 nan 8.380 nan 0.000 0.871 259 H N 2.527 121.592 119.070 -0.008 0.000 2.610 259 H HA 0.262 4.818 4.556 0.000 0.000 0.336 259 H C 0.251 175.577 175.328 -0.002 0.000 1.087 259 H CA -0.302 55.743 56.048 -0.004 0.000 1.405 259 H CB 0.588 30.349 29.762 -0.002 0.000 1.460 259 H HN 0.035 nan 8.280 nan 0.000 0.538 260 R N 0.000 120.662 120.500 0.271 0.000 0.000 260 R HA 0.000 4.340 4.340 0.001 0.000 0.000 260 R CA 0.000 56.142 56.100 0.070 0.000 0.000 260 R CB 0.000 30.264 30.300 -0.061 0.000 0.000 260 R HN 0.000 nan 8.270 nan 0.000 0.000