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 1f02_1_T DATA FIRST_RESID 271 DATA SEQUENCE MDQAANAAES ATKDQLTQEA FKNPENQKVN IDANGNAIPS GELKDDIVEQ DATA SEQUENCE IAQQAKEAGE VARQQA 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 271 M HA 0.000 nan 4.480 nan 0.000 0.227 271 M C 0.000 176.300 176.300 0.001 0.000 1.140 271 M CA 0.000 55.300 55.300 0.001 0.000 0.988 271 M CB 0.000 32.600 32.600 0.000 0.000 1.302 272 D N 0.392 120.793 120.400 0.001 0.000 2.582 272 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 272 D C 1.143 177.444 176.300 0.001 0.000 1.334 272 D CA 0.407 54.407 54.000 0.001 0.000 0.805 272 D CB 0.818 41.619 40.800 0.001 0.000 1.087 272 D HN 0.385 nan 8.370 nan 0.000 0.499 273 Q N -0.481 119.319 119.800 0.001 0.000 2.297 273 Q HA 0.224 4.564 4.340 -0.000 0.000 0.203 273 Q C 1.998 177.999 176.000 0.001 0.000 0.931 273 Q CA 0.811 56.614 55.803 0.001 0.000 0.885 273 Q CB 0.310 29.048 28.738 0.000 0.000 0.991 273 Q HN 0.232 nan 8.270 nan 0.000 0.498 274 A N 1.377 124.197 122.820 0.001 0.000 2.019 274 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 274 A C 2.147 179.732 177.584 0.002 0.000 1.164 274 A CA 1.325 53.363 52.037 0.001 0.000 0.644 274 A CB -0.538 18.462 19.000 0.001 0.000 0.805 274 A HN 0.343 nan 8.150 nan 0.000 0.449 275 A N -0.877 121.944 122.820 0.002 0.000 2.277 275 A HA -0.010 4.310 4.320 -0.000 0.000 0.208 275 A C 1.335 178.920 177.584 0.003 0.000 1.202 275 A CA 1.565 53.603 52.037 0.002 0.000 0.762 275 A CB -0.464 18.537 19.000 0.002 0.000 0.770 275 A HN 0.633 nan 8.150 nan 0.000 0.487 276 N N -1.742 116.959 118.700 0.002 0.000 2.509 276 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 276 N C 1.721 177.233 175.510 0.002 0.000 1.064 276 N CA 0.697 53.749 53.050 0.002 0.000 0.865 276 N CB -0.530 37.958 38.487 0.002 0.000 1.659 276 N HN 0.169 nan 8.380 nan 0.000 0.495 277 A N 1.335 124.156 122.820 0.002 0.000 1.849 277 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 277 A C 2.245 179.830 177.584 0.002 0.000 1.202 277 A CA 2.569 54.607 52.037 0.001 0.000 0.629 277 A CB -1.321 17.680 19.000 0.001 0.000 0.834 277 A HN 0.321 nan 8.150 nan 0.000 0.447 278 A N -0.769 122.053 122.820 0.002 0.000 1.908 278 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 278 A C 2.082 179.668 177.584 0.004 0.000 1.181 278 A CA 2.016 54.055 52.037 0.003 0.000 0.627 278 A CB -0.588 18.414 19.000 0.003 0.000 0.818 278 A HN 0.739 nan 8.150 nan 0.000 0.445 279 E N -0.539 119.663 120.200 0.004 0.000 2.015 279 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 279 E C 2.269 178.872 176.600 0.007 0.000 0.991 279 E CA 1.341 57.745 56.400 0.006 0.000 0.802 279 E CB -0.280 29.423 29.700 0.005 0.000 0.759 279 E HN 0.516 nan 8.360 nan 0.000 0.447 280 S N -0.337 115.366 115.700 0.005 0.000 2.383 280 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 280 S C 1.981 176.584 174.600 0.004 0.000 1.030 280 S CA 1.437 59.639 58.200 0.005 0.000 1.002 280 S CB -0.357 62.845 63.200 0.003 0.000 0.829 280 S HN 0.442 nan 8.310 nan 0.000 0.467 281 A N 0.101 122.923 122.820 0.004 0.000 1.930 281 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 281 A C 2.374 179.962 177.584 0.006 0.000 1.175 281 A CA 2.027 54.066 52.037 0.003 0.000 0.627 281 A CB -1.365 17.636 19.000 0.002 0.000 0.815 281 A HN 0.566 nan 8.150 nan 0.000 0.443 282 T N -0.394 114.165 114.554 0.008 0.000 2.701 282 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 282 T C 1.993 176.703 174.700 0.015 0.000 1.040 282 T CA 1.667 63.773 62.100 0.011 0.000 1.147 282 T CB -0.191 68.682 68.868 0.010 0.000 0.865 282 T HN 0.614 nan 8.240 nan 0.000 0.426 283 K N 0.918 121.327 120.400 0.016 0.000 2.000 283 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 283 K C 1.856 178.473 176.600 0.027 0.000 1.053 283 K CA 2.346 58.646 56.287 0.022 0.000 0.946 283 K CB -0.310 32.202 32.500 0.020 0.000 0.723 283 K HN 0.162 nan 8.250 nan 0.000 0.446 284 D N 0.068 120.479 120.400 0.018 0.000 2.126 284 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 284 D C 2.037 178.347 176.300 0.017 0.000 1.001 284 D CA 1.629 55.636 54.000 0.012 0.000 0.841 284 D CB -0.502 40.296 40.800 -0.002 0.000 0.949 284 D HN 0.321 nan 8.370 nan 0.000 0.446 285 Q N 0.196 120.005 119.800 0.015 0.000 2.112 285 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 285 Q C 2.104 178.124 176.000 0.033 0.000 0.987 285 Q CA 1.232 57.046 55.803 0.018 0.000 0.858 285 Q CB -0.446 28.300 28.738 0.014 0.000 0.905 285 Q HN 0.361 nan 8.270 nan 0.000 0.420 286 L N -0.790 120.455 121.223 0.037 0.000 2.109 286 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 286 L C 2.228 179.145 176.870 0.078 0.000 1.086 286 L CA 1.499 56.367 54.840 0.046 0.000 0.760 286 L CB -0.478 41.602 42.059 0.036 0.000 0.910 286 L HN 0.290 nan 8.230 nan 0.000 0.437 287 T N -1.183 113.426 114.554 0.091 0.000 2.777 287 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 287 T C 1.808 176.635 174.700 0.213 0.000 1.040 287 T CA 1.269 63.470 62.100 0.168 0.000 1.141 287 T CB -0.063 68.883 68.868 0.130 0.000 0.868 287 T HN 0.338 nan 8.240 nan 0.000 0.444 288 Q N 0.417 120.271 119.800 0.090 0.000 2.084 288 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 288 Q C 1.984 178.060 176.000 0.127 0.000 0.978 288 Q CA 1.230 57.066 55.803 0.056 0.000 0.844 288 Q CB 0.043 28.784 28.738 0.005 0.000 0.898 288 Q HN 0.369 nan 8.270 nan 0.000 0.426 289 E N -0.062 120.201 120.200 0.105 0.000 2.338 289 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 289 E C 1.641 178.307 176.600 0.110 0.000 1.007 289 E CA 0.806 57.260 56.400 0.090 0.000 0.849 289 E CB -0.086 29.647 29.700 0.055 0.000 0.774 289 E HN 0.452 nan 8.360 nan 0.000 0.506 290 A N 0.442 123.357 122.820 0.158 0.000 1.898 290 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 290 A C 1.789 179.395 177.584 0.037 0.000 1.181 290 A CA 0.807 52.892 52.037 0.079 0.000 0.620 290 A CB -0.647 18.380 19.000 0.046 0.000 0.819 290 A HN 0.141 nan 8.150 nan 0.000 0.442 291 F N 0.375 120.325 119.950 -0.000 0.000 2.502 291 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 291 F C 1.872 177.672 175.800 -0.000 0.000 1.111 291 F CA 0.999 58.999 58.000 -0.000 0.000 1.445 291 F CB -0.130 38.870 39.000 -0.000 0.000 1.081 291 F HN 0.132 nan 8.300 nan 0.000 0.558 292 K N 0.307 120.806 120.400 0.165 0.000 2.555 292 K HA -0.082 4.238 4.320 -0.000 0.000 0.193 292 K C 0.179 176.808 176.600 0.049 0.000 1.032 292 K CA 0.342 56.684 56.287 0.091 0.000 1.004 292 K CB -0.514 32.028 32.500 0.069 0.000 0.804 292 K HN 0.294 nan 8.250 nan 0.000 0.496 293 N N 0.208 118.925 118.700 0.028 0.000 2.519 293 N HA 0.120 4.860 4.740 -0.000 0.000 0.286 293 N C -2.578 172.908 175.510 -0.040 0.000 1.079 293 N CA -1.785 51.262 53.050 -0.006 0.000 0.878 293 N CB 1.785 40.264 38.487 -0.014 0.000 1.375 293 N HN -0.310 nan 8.380 nan 0.000 0.514 294 P HA -0.172 nan 4.420 nan 0.000 0.216 294 P C 0.843 178.105 177.300 -0.064 0.000 1.150 294 P CA 0.974 64.049 63.100 -0.042 0.000 0.837 294 P CB 0.300 31.989 31.700 -0.018 0.000 0.786 295 E N 0.148 120.317 120.200 -0.052 0.000 2.055 295 E HA -0.266 4.084 4.350 -0.000 0.000 0.209 295 E C 1.632 178.186 176.600 -0.076 0.000 1.036 295 E CA 1.732 58.101 56.400 -0.052 0.000 0.849 295 E CB -1.469 28.206 29.700 -0.040 0.000 0.767 295 E HN 0.520 nan 8.360 nan 0.000 0.461 296 N N 0.959 119.598 118.700 -0.101 0.000 2.348 296 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 296 N C 0.818 176.214 175.510 -0.191 0.000 1.019 296 N CA 0.313 53.281 53.050 -0.137 0.000 0.880 296 N CB -0.043 38.348 38.487 -0.160 0.000 0.965 296 N HN 0.304 nan 8.380 nan 0.000 0.437 297 Q N 0.882 120.556 119.800 -0.211 0.000 2.407 297 Q HA 0.269 4.609 4.340 -0.000 0.000 0.214 297 Q C -0.237 175.688 176.000 -0.124 0.000 1.043 297 Q CA 0.167 55.834 55.803 -0.227 0.000 0.983 297 Q CB 0.940 29.553 28.738 -0.209 0.000 1.211 297 Q HN 0.102 nan 8.270 nan 0.000 0.564 298 K N -0.098 120.243 120.400 -0.097 0.000 2.280 298 K HA 0.717 5.037 4.320 -0.000 0.000 0.234 298 K C -1.064 175.517 176.600 -0.030 0.000 1.028 298 K CA -0.725 55.531 56.287 -0.052 0.000 0.882 298 K CB 1.825 34.303 32.500 -0.038 0.000 1.194 298 K HN 0.255 nan 8.250 nan 0.000 0.458 299 V N 0.908 120.812 119.914 -0.018 0.000 3.049 299 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 299 V C -0.902 175.191 176.094 -0.002 0.000 1.148 299 V CA -1.107 61.189 62.300 -0.007 0.000 0.990 299 V CB 2.251 34.069 31.823 -0.008 0.000 1.039 299 V HN 0.743 nan 8.190 nan 0.000 0.430 300 N N 1.360 120.061 118.700 0.003 0.000 2.545 300 N HA 0.631 5.371 4.740 -0.000 0.000 0.289 300 N C -1.480 174.033 175.510 0.003 0.000 1.279 300 N CA -0.557 52.495 53.050 0.004 0.000 0.824 300 N CB 2.204 40.695 38.487 0.007 0.000 1.395 300 N HN 0.413 nan 8.380 nan 0.000 0.526 301 I N 1.654 122.225 120.570 0.003 0.000 2.382 301 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 301 I C -0.314 175.805 176.117 0.004 0.000 1.002 301 I CA -0.797 60.504 61.300 0.003 0.000 1.135 301 I CB 0.663 38.663 38.000 0.001 0.000 1.288 301 I HN 0.524 nan 8.210 nan 0.000 0.448 302 D N 4.674 125.077 120.400 0.004 0.000 2.360 302 D HA 0.267 4.907 4.640 -0.000 0.000 0.242 302 D C 1.304 177.606 176.300 0.003 0.000 1.184 302 D CA -0.319 53.684 54.000 0.004 0.000 0.930 302 D CB 1.023 41.826 40.800 0.005 0.000 1.161 302 D HN 0.533 nan 8.370 nan 0.000 0.447 303 A N 1.778 124.600 122.820 0.003 0.000 1.929 303 A HA -0.360 3.960 4.320 -0.000 0.000 0.221 303 A C 1.844 179.429 177.584 0.002 0.000 1.211 303 A CA 1.930 53.969 52.037 0.003 0.000 0.657 303 A CB -1.015 17.987 19.000 0.002 0.000 0.827 303 A HN 0.701 nan 8.150 nan 0.000 0.462 304 N N -0.486 118.216 118.700 0.002 0.000 2.651 304 N HA -0.024 4.716 4.740 -0.000 0.000 0.193 304 N C 1.203 176.714 175.510 0.002 0.000 1.149 304 N CA 1.340 54.392 53.050 0.002 0.000 0.933 304 N CB -0.332 38.157 38.487 0.002 0.000 0.974 304 N HN 0.896 nan 8.380 nan 0.000 0.448 305 G N 0.297 109.098 108.800 0.002 0.000 2.136 305 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 305 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 305 G C -0.147 174.754 174.900 0.001 0.000 0.989 305 G CA -0.269 44.832 45.100 0.001 0.000 0.682 305 G HN 0.307 nan 8.290 nan 0.000 0.522 306 N N 0.414 119.115 118.700 0.002 0.000 2.466 306 N HA 0.661 5.401 4.740 -0.000 0.000 0.294 306 N C 0.571 176.082 175.510 0.003 0.000 1.129 306 N CA 0.297 53.348 53.050 0.002 0.000 0.931 306 N CB 1.583 40.071 38.487 0.003 0.000 1.193 306 N HN 0.586 nan 8.380 nan 0.000 0.500 307 A N 1.253 124.074 122.820 0.002 0.000 2.425 307 A HA 0.553 4.872 4.320 -0.000 0.000 0.242 307 A C 0.343 177.930 177.584 0.005 0.000 1.077 307 A CA -0.072 51.966 52.037 0.003 0.000 0.781 307 A CB -0.161 18.839 19.000 0.001 0.000 1.020 307 A HN 0.716 nan 8.150 nan 0.000 0.494 308 I N -1.523 119.051 120.570 0.007 0.000 2.918 308 I HA 0.574 4.744 4.170 -0.000 0.000 0.301 308 I C -2.939 173.187 176.117 0.014 0.000 1.312 308 I CA -2.546 58.760 61.300 0.011 0.000 1.007 308 I CB 2.614 40.621 38.000 0.011 0.000 1.281 308 I HN 0.400 nan 8.210 nan 0.000 0.440 309 P HA 0.160 nan 4.420 nan 0.000 0.280 309 P C -0.687 176.636 177.300 0.039 0.000 1.244 309 P CA -0.178 62.941 63.100 0.032 0.000 0.784 309 P CB 1.671 33.397 31.700 0.043 0.000 0.913 310 S N 1.976 117.703 115.700 0.044 0.000 2.664 310 S HA 0.431 4.901 4.470 -0.000 0.000 0.262 310 S C 1.644 176.298 174.600 0.090 0.000 1.229 310 S CA -0.045 58.187 58.200 0.053 0.000 1.151 310 S CB -0.299 62.920 63.200 0.032 0.000 1.054 310 S HN 0.628 nan 8.310 nan 0.000 0.483 311 G N 3.201 112.087 108.800 0.142 0.000 3.197 311 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 311 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 311 G C 0.319 175.419 174.900 0.333 0.000 1.074 311 G CA 1.219 46.488 45.100 0.281 0.000 0.721 311 G HN 0.769 nan 8.290 nan 0.000 0.685 312 E N 0.091 120.382 120.200 0.152 0.000 2.481 312 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 312 E C 0.262 176.844 176.600 -0.030 0.000 0.992 312 E CA -0.216 56.237 56.400 0.089 0.000 0.938 312 E CB 0.717 30.444 29.700 0.044 0.000 0.933 312 E HN 0.276 nan 8.360 nan 0.000 0.453 313 L N 2.204 123.384 121.223 -0.071 0.000 2.400 313 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 313 L C 0.543 177.352 176.870 -0.101 0.000 1.061 313 L CA -0.953 53.767 54.840 -0.199 0.000 0.799 313 L CB 0.812 42.731 42.059 -0.233 0.000 1.240 313 L HN 0.359 nan 8.230 nan 0.000 0.461 314 K N 0.859 121.194 120.400 -0.109 0.000 2.448 314 K HA -0.032 4.288 4.320 -0.000 0.000 0.278 314 K C 0.279 176.853 176.600 -0.043 0.000 1.009 314 K CA -0.395 55.853 56.287 -0.065 0.000 0.995 314 K CB 0.657 33.119 32.500 -0.064 0.000 0.917 314 K HN 0.468 nan 8.250 nan 0.000 0.481 315 D N 2.367 122.751 120.400 -0.027 0.000 2.116 315 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 315 D C 1.268 177.559 176.300 -0.015 0.000 0.998 315 D CA 1.644 55.635 54.000 -0.016 0.000 0.836 315 D CB -0.211 40.583 40.800 -0.011 0.000 0.951 315 D HN 0.694 nan 8.370 nan 0.000 0.449 316 D N 0.296 120.685 120.400 -0.018 0.000 2.384 316 D HA -0.144 4.496 4.640 -0.000 0.000 0.222 316 D C 1.717 178.007 176.300 -0.017 0.000 0.976 316 D CA 0.361 54.352 54.000 -0.015 0.000 0.915 316 D CB -0.113 40.677 40.800 -0.016 0.000 0.896 316 D HN 0.222 nan 8.370 nan 0.000 0.523 317 I N 0.142 120.698 120.570 -0.024 0.000 2.810 317 I HA -0.063 4.107 4.170 -0.000 0.000 0.262 317 I C 2.484 178.594 176.117 -0.010 0.000 1.131 317 I CA 0.229 61.514 61.300 -0.025 0.000 1.453 317 I CB -0.616 37.353 38.000 -0.052 0.000 1.161 317 I HN -0.050 nan 8.210 nan 0.000 0.444 318 V N 1.396 121.305 119.914 -0.008 0.000 2.295 318 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 318 V C 2.596 178.696 176.094 0.010 0.000 1.049 318 V CA 2.116 64.422 62.300 0.010 0.000 1.024 318 V CB -0.627 31.203 31.823 0.012 0.000 0.648 318 V HN 0.374 nan 8.190 nan 0.000 0.447 319 E N 0.707 120.909 120.200 0.003 0.000 2.023 319 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 319 E C 2.278 178.881 176.600 0.004 0.000 1.003 319 E CA 2.190 58.592 56.400 0.003 0.000 0.809 319 E CB -0.524 29.176 29.700 -0.001 0.000 0.755 319 E HN 0.603 nan 8.360 nan 0.000 0.449 320 Q N -0.202 119.599 119.800 0.001 0.000 2.297 320 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 320 Q C 2.190 178.194 176.000 0.007 0.000 0.981 320 Q CA 1.822 57.627 55.803 0.002 0.000 0.876 320 Q CB -0.329 28.408 28.738 -0.002 0.000 0.921 320 Q HN 0.698 nan 8.270 nan 0.000 0.446 321 I N -3.798 116.779 120.570 0.011 0.000 2.512 321 I HA 0.177 4.347 4.170 -0.000 0.000 0.247 321 I C 1.836 177.963 176.117 0.017 0.000 1.094 321 I CA 0.825 62.136 61.300 0.018 0.000 1.427 321 I CB -0.546 37.472 38.000 0.030 0.000 1.149 321 I HN -0.049 nan 8.210 nan 0.000 0.438 322 A N 0.381 123.211 122.820 0.017 0.000 2.247 322 A HA -0.061 4.259 4.320 -0.000 0.000 0.205 322 A C 1.862 179.452 177.584 0.010 0.000 1.261 322 A CA 1.262 53.308 52.037 0.015 0.000 0.853 322 A CB -0.704 18.305 19.000 0.015 0.000 0.793 322 A HN 0.706 nan 8.150 nan 0.000 0.487 323 Q N -1.154 118.651 119.800 0.009 0.000 2.627 323 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 323 Q C 1.876 177.880 176.000 0.007 0.000 0.912 323 Q CA 1.168 56.976 55.803 0.007 0.000 0.877 323 Q CB -0.311 28.431 28.738 0.005 0.000 1.125 323 Q HN 0.375 nan 8.270 nan 0.000 0.637 324 Q N 0.132 119.936 119.800 0.007 0.000 2.449 324 Q HA -0.030 4.310 4.340 -0.000 0.000 0.214 324 Q C 1.108 177.113 176.000 0.008 0.000 0.986 324 Q CA 1.469 57.276 55.803 0.007 0.000 0.893 324 Q CB -0.296 28.447 28.738 0.008 0.000 0.940 324 Q HN 0.464 nan 8.270 nan 0.000 0.477 325 A N 0.208 123.033 122.820 0.009 0.000 1.849 325 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 325 A C 1.887 179.475 177.584 0.007 0.000 1.269 325 A CA 1.169 53.212 52.037 0.010 0.000 0.605 325 A CB -0.570 18.437 19.000 0.012 0.000 0.937 325 A HN 0.239 nan 8.150 nan 0.000 0.461 326 K N 0.598 121.003 120.400 0.007 0.000 2.442 326 K HA -0.126 4.194 4.320 -0.000 0.000 0.199 326 K C 1.625 178.228 176.600 0.005 0.000 1.044 326 K CA 1.694 57.985 56.287 0.006 0.000 0.941 326 K CB -0.231 32.273 32.500 0.006 0.000 0.759 326 K HN 0.658 nan 8.250 nan 0.000 0.472 327 E N -1.418 118.785 120.200 0.005 0.000 2.250 327 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 327 E C 1.442 178.044 176.600 0.004 0.000 0.986 327 E CA 0.605 57.008 56.400 0.004 0.000 0.849 327 E CB 0.057 29.759 29.700 0.004 0.000 0.797 327 E HN 0.369 nan 8.360 nan 0.000 0.482 328 A N 0.309 123.132 122.820 0.005 0.000 1.975 328 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 328 A C 2.200 179.786 177.584 0.004 0.000 1.170 328 A CA 1.020 53.060 52.037 0.005 0.000 0.656 328 A CB -0.399 18.605 19.000 0.006 0.000 0.821 328 A HN 0.341 nan 8.150 nan 0.000 0.449 329 G N -1.077 107.725 108.800 0.004 0.000 2.744 329 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.211 329 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.211 329 G C 1.319 176.221 174.900 0.003 0.000 1.143 329 G CA 0.594 45.697 45.100 0.004 0.000 0.788 329 G HN 0.378 nan 8.290 nan 0.000 0.534 330 E N 0.374 120.576 120.200 0.003 0.000 2.060 330 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 330 E C 2.632 179.234 176.600 0.002 0.000 0.974 330 E CA 0.360 56.762 56.400 0.003 0.000 0.808 330 E CB -0.144 29.558 29.700 0.003 0.000 0.768 330 E HN 0.225 nan 8.360 nan 0.000 0.453 331 V N 1.573 121.488 119.914 0.003 0.000 3.330 331 V HA -0.165 3.955 4.120 -0.000 0.000 0.273 331 V C 2.007 178.102 176.094 0.002 0.000 1.179 331 V CA 1.178 63.480 62.300 0.002 0.000 1.174 331 V CB -0.822 31.002 31.823 0.002 0.000 0.794 331 V HN 0.179 nan 8.190 nan 0.000 0.527 332 A N 2.022 124.843 122.820 0.002 0.000 1.843 332 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 332 A C 2.376 179.961 177.584 0.002 0.000 1.239 332 A CA 1.285 53.324 52.037 0.002 0.000 0.606 332 A CB -0.492 18.509 19.000 0.002 0.000 0.903 332 A HN 0.574 nan 8.150 nan 0.000 0.455 333 R N -0.168 120.333 120.500 0.002 0.000 2.096 333 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 333 R C 1.991 178.292 176.300 0.001 0.000 1.139 333 R CA 1.983 58.084 56.100 0.001 0.000 0.952 333 R CB -0.822 29.479 30.300 0.002 0.000 0.854 333 R HN 0.587 nan 8.270 nan 0.000 0.436 334 Q N 0.487 120.288 119.800 0.001 0.000 2.248 334 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 334 Q C 1.576 177.577 176.000 0.001 0.000 0.984 334 Q CA 1.793 57.596 55.803 0.001 0.000 0.875 334 Q CB -0.009 28.730 28.738 0.001 0.000 0.910 334 Q HN 0.612 nan 8.270 nan 0.000 0.433 335 Q N -1.168 118.632 119.800 0.001 0.000 2.280 335 Q HA 0.280 4.620 4.340 -0.000 0.000 0.201 335 Q C -0.312 175.688 176.000 0.001 0.000 0.890 335 Q CA -0.264 55.539 55.803 0.001 0.000 0.947 335 Q CB 1.018 29.756 28.738 0.001 0.000 1.081 335 Q HN 0.188 nan 8.270 nan 0.000 0.502 336 A N 0.000 122.821 122.820 0.001 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.038 52.037 0.001 0.000 0.836 336 A CB 0.000 19.000 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486