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 1utf_1_O DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.728 174.700 0.047 0.000 0.000 205 T CA 0.000 62.123 62.100 0.038 0.000 0.000 205 T CB 0.000 68.881 68.868 0.022 0.000 0.000 206 N N 1.280 120.014 118.700 0.057 0.000 2.299 206 N HA 0.339 5.079 4.740 0.000 0.000 0.187 206 N C 0.175 175.747 175.510 0.105 0.000 1.099 206 N CA 0.072 53.164 53.050 0.069 0.000 0.867 206 N CB 0.484 39.003 38.487 0.053 0.000 0.974 206 N HN 0.356 nan 8.380 nan 0.000 0.477 207 S N 0.761 116.532 115.700 0.118 0.000 2.553 207 S HA -0.086 4.384 4.470 0.000 0.000 0.271 207 S C 0.079 174.809 174.600 0.218 0.000 1.362 207 S CA -0.032 58.263 58.200 0.157 0.000 1.010 207 S CB 0.323 63.639 63.200 0.193 0.000 0.865 207 S HN 0.202 nan 8.310 nan 0.000 0.543 208 D N 0.714 121.252 120.400 0.229 0.000 2.390 208 D HA 0.322 4.962 4.640 0.000 0.000 0.236 208 D C -0.213 176.265 176.300 0.296 0.000 1.189 208 D CA 0.728 54.859 54.000 0.218 0.000 0.887 208 D CB 0.294 41.210 40.800 0.194 0.000 1.198 208 D HN 0.419 nan 8.370 nan 0.000 0.444 209 F N -1.709 118.269 119.950 0.047 0.000 2.643 209 F HA 0.632 5.159 4.527 0.000 0.000 0.314 209 F C -1.368 174.380 175.800 -0.086 0.000 1.096 209 F CA -1.069 56.893 58.000 -0.064 0.000 0.953 209 F CB 0.926 39.898 39.000 -0.047 0.000 1.345 209 F HN 0.017 nan 8.300 nan 0.000 0.468 210 V N 2.298 122.211 119.914 -0.001 0.000 2.680 210 V HA 0.603 4.723 4.120 0.000 0.000 0.309 210 V C -0.693 175.461 176.094 0.100 0.000 1.052 210 V CA -0.934 61.320 62.300 -0.077 0.000 0.908 210 V CB 1.829 33.566 31.823 -0.145 0.000 1.001 210 V HN 0.780 nan 8.190 nan 0.000 0.431 211 V N 5.697 125.653 119.914 0.070 0.000 2.394 211 V HA 0.543 4.663 4.120 0.000 0.000 0.282 211 V C -0.460 175.666 176.094 0.052 0.000 1.031 211 V CA -0.335 62.031 62.300 0.110 0.000 0.881 211 V CB 1.406 33.318 31.823 0.149 0.000 0.982 211 V HN 0.680 nan 8.190 nan 0.000 0.451 212 I N 4.808 125.409 120.570 0.052 0.000 2.439 212 I HA 0.450 4.620 4.170 0.000 0.000 0.285 212 I C -0.218 175.936 176.117 0.062 0.000 1.021 212 I CA -0.273 61.052 61.300 0.042 0.000 1.091 212 I CB 1.693 39.699 38.000 0.008 0.000 1.242 212 I HN 0.493 nan 8.210 nan 0.000 0.439 213 K N 5.567 126.027 120.400 0.099 0.000 2.293 213 K HA 0.786 5.106 4.320 0.000 0.000 0.267 213 K C -0.431 176.211 176.600 0.070 0.000 1.010 213 K CA -0.581 55.757 56.287 0.085 0.000 0.875 213 K CB 1.349 33.912 32.500 0.105 0.000 1.106 213 K HN 0.735 nan 8.250 nan 0.000 0.450 214 A N 5.247 128.090 122.820 0.037 0.000 2.492 214 A HA 0.188 4.508 4.320 0.000 0.000 0.254 214 A C 0.572 178.171 177.584 0.025 0.000 1.091 214 A CA -0.194 51.858 52.037 0.026 0.000 0.768 214 A CB -0.033 18.974 19.000 0.011 0.000 1.028 214 A HN 0.940 nan 8.150 nan 0.000 0.498 215 L N 1.528 122.769 121.223 0.029 0.000 2.640 215 L HA 0.215 4.555 4.340 0.000 0.000 0.230 215 L C 0.807 177.683 176.870 0.011 0.000 1.123 215 L CA 0.258 55.111 54.840 0.021 0.000 0.900 215 L CB -0.382 41.699 42.059 0.037 0.000 1.146 215 L HN 0.958 nan 8.230 nan 0.000 0.484 216 E N -2.241 117.964 120.200 0.009 0.000 2.454 216 E HA 0.286 4.636 4.350 0.000 0.000 0.279 216 E C -1.476 175.124 176.600 0.001 0.000 1.029 216 E CA -1.004 55.399 56.400 0.004 0.000 0.831 216 E CB 1.012 30.715 29.700 0.004 0.000 1.405 216 E HN -0.241 nan 8.360 nan 0.000 0.463 217 D N -0.064 120.335 120.400 -0.002 0.000 2.399 217 D HA 0.330 4.970 4.640 0.000 0.000 0.241 217 D C 0.838 177.134 176.300 -0.007 0.000 1.133 217 D CA 1.796 55.793 54.000 -0.004 0.000 0.890 217 D CB 1.018 41.815 40.800 -0.004 0.000 1.201 217 D HN 0.833 nan 8.370 nan 0.000 0.432 218 G N 0.859 109.653 108.800 -0.010 0.000 2.198 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 218 G C 0.284 175.171 174.900 -0.021 0.000 1.042 218 G CA 0.031 45.121 45.100 -0.016 0.000 0.791 218 G HN 0.462 nan 8.290 nan 0.000 0.502 219 V N 0.920 120.822 119.914 -0.019 0.000 2.740 219 V HA 0.225 4.345 4.120 0.000 0.000 0.303 219 V C 0.619 176.688 176.094 -0.042 0.000 1.054 219 V CA -0.229 62.056 62.300 -0.025 0.000 1.106 219 V CB 1.152 32.966 31.823 -0.015 0.000 0.957 219 V HN 0.451 nan 8.190 nan 0.000 0.486 220 N N 3.001 121.664 118.700 -0.061 0.000 2.392 220 N HA 0.410 5.150 4.740 0.000 0.000 0.283 220 N C -1.059 174.385 175.510 -0.111 0.000 1.003 220 N CA -0.387 52.606 53.050 -0.095 0.000 0.892 220 N CB 2.266 40.681 38.487 -0.120 0.000 1.193 220 N HN 0.361 nan 8.380 nan 0.000 0.487 221 V N 4.131 123.980 119.914 -0.108 0.000 2.333 221 V HA 0.420 4.540 4.120 0.000 0.000 0.274 221 V C 0.326 176.323 176.094 -0.162 0.000 1.028 221 V CA -0.551 61.682 62.300 -0.111 0.000 0.851 221 V CB 0.624 32.409 31.823 -0.063 0.000 1.000 221 V HN 0.494 nan 8.190 nan 0.000 0.456 222 I N 4.157 124.581 120.570 -0.243 0.000 2.354 222 I HA 0.548 4.718 4.170 0.000 0.000 0.292 222 I C 0.936 176.875 176.117 -0.297 0.000 0.989 222 I CA -0.238 60.834 61.300 -0.380 0.000 1.188 222 I CB 1.646 39.210 38.000 -0.727 0.000 1.342 222 I HN 0.661 nan 8.210 nan 0.000 0.457 223 G N 6.739 115.358 108.800 -0.303 0.000 2.325 223 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 223 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 223 G C -0.797 174.016 174.900 -0.146 0.000 1.134 223 G CA -0.367 44.587 45.100 -0.244 0.000 0.876 223 G HN 0.293 nan 8.290 nan 0.000 0.452 224 L N 1.759 123.067 121.223 0.142 0.000 2.322 224 L HA 0.399 4.739 4.340 0.000 0.000 0.279 224 L C 1.224 178.321 176.870 0.377 0.000 1.036 224 L CA -0.513 54.507 54.840 0.299 0.000 0.807 224 L CB 1.762 43.988 42.059 0.279 0.000 1.226 224 L HN 0.659 nan 8.230 nan 0.000 0.433 225 T N 0.154 114.930 114.554 0.371 0.000 2.888 225 T HA 0.193 4.543 4.350 0.000 0.000 0.301 225 T C 0.366 175.166 174.700 0.167 0.000 1.001 225 T CA -0.615 61.651 62.100 0.276 0.000 1.147 225 T CB 0.254 69.240 68.868 0.197 0.000 0.931 225 T HN 0.565 nan 8.240 nan 0.000 0.541 226 R N 1.960 122.531 120.500 0.117 0.000 2.623 226 R HA 0.485 4.825 4.340 0.000 0.000 0.271 226 R C 0.809 177.124 176.300 0.026 0.000 1.043 226 R CA 1.128 57.261 56.100 0.056 0.000 1.083 226 R CB -0.424 29.881 30.300 0.009 0.000 0.974 226 R HN 1.194 nan 8.270 nan 0.000 0.436 227 G N 1.165 109.977 108.800 0.019 0.000 2.331 227 G HA2 0.017 3.977 3.960 0.000 0.000 0.402 227 G HA3 0.017 3.977 3.960 0.000 0.000 0.402 227 G C 0.006 174.915 174.900 0.015 0.000 1.275 227 G CA -0.198 44.906 45.100 0.008 0.000 1.003 227 G HN 0.689 nan 8.290 nan 0.000 0.500 228 A N -0.545 122.281 122.820 0.010 0.000 2.015 228 A HA 0.255 4.575 4.320 0.000 0.000 0.219 228 A C 1.123 178.717 177.584 0.015 0.000 1.163 228 A CA 2.292 54.335 52.037 0.010 0.000 0.646 228 A CB -0.622 18.381 19.000 0.006 0.000 0.806 228 A HN 1.279 nan 8.150 nan 0.000 0.448 229 D N -0.522 119.891 120.400 0.022 0.000 2.177 229 D HA 0.339 4.979 4.640 0.000 0.000 0.247 229 D C -1.057 175.270 176.300 0.044 0.000 1.063 229 D CA -0.117 53.899 54.000 0.027 0.000 0.867 229 D CB 1.050 41.868 40.800 0.030 0.000 1.168 229 D HN -0.107 nan 8.370 nan 0.000 0.445 230 T N 2.874 117.451 114.554 0.038 0.000 2.864 230 T HA 0.544 4.894 4.350 0.000 0.000 0.310 230 T C -0.098 174.622 174.700 0.034 0.000 1.040 230 T CA -0.861 61.274 62.100 0.059 0.000 0.977 230 T CB 0.693 69.593 68.868 0.053 0.000 0.976 230 T HN 0.532 nan 8.240 nan 0.000 0.459 231 R N 0.995 121.543 120.500 0.080 0.000 2.734 231 R HA 0.672 5.012 4.340 0.000 0.000 0.271 231 R C -1.555 174.871 176.300 0.209 0.000 1.021 231 R CA -1.096 55.011 56.100 0.012 0.000 0.893 231 R CB 0.752 31.045 30.300 -0.012 0.000 1.244 231 R HN 0.143 nan 8.270 nan 0.000 0.464 232 F N 2.338 122.316 119.950 0.045 0.000 2.467 232 F HA 0.211 4.738 4.527 0.000 0.000 0.362 232 F C 1.380 177.208 175.800 0.046 0.000 1.090 232 F CA -0.742 57.260 58.000 0.003 0.000 1.202 232 F CB 0.553 39.532 39.000 -0.035 0.000 1.113 232 F HN 0.809 nan 8.300 nan 0.000 0.541 233 H N -0.638 118.589 119.070 0.261 0.000 2.654 233 H HA 0.260 4.816 4.556 0.000 0.000 0.264 233 H C -0.326 175.131 175.328 0.216 0.000 0.954 233 H CA 0.252 56.415 56.048 0.192 0.000 1.199 233 H CB 0.188 30.049 29.762 0.165 0.000 1.446 233 H HN 0.586 nan 8.280 nan 0.000 0.516 234 H N -0.389 118.514 119.070 -0.279 0.000 3.123 234 H HA 0.424 4.980 4.556 0.000 0.000 0.346 234 H C -1.686 173.521 175.328 -0.202 0.000 1.138 234 H CA -0.658 55.290 56.048 -0.166 0.000 1.273 234 H CB 1.862 31.555 29.762 -0.114 0.000 1.926 234 H HN 0.169 nan 8.280 nan 0.000 0.524 235 S N 3.632 118.873 115.700 -0.764 0.000 2.640 235 S HA 0.307 4.777 4.470 0.000 0.000 0.320 235 S C -0.927 173.307 174.600 -0.609 0.000 1.097 235 S CA -0.704 57.182 58.200 -0.524 0.000 1.092 235 S CB 0.716 63.728 63.200 -0.314 0.000 0.988 235 S HN 0.621 nan 8.310 nan 0.000 0.470 236 E N 3.729 123.764 120.200 -0.275 0.000 2.130 236 E HA 0.277 4.627 4.350 0.000 0.000 0.284 236 E C -0.472 176.091 176.600 -0.062 0.000 1.018 236 E CA -0.282 56.091 56.400 -0.045 0.000 0.817 236 E CB 0.695 30.486 29.700 0.151 0.000 1.078 236 E HN 0.568 nan 8.360 nan 0.000 0.396 237 K N 4.961 125.329 120.400 -0.053 0.000 2.258 237 K HA 0.316 4.636 4.320 0.000 0.000 0.284 237 K C -0.869 175.721 176.600 -0.017 0.000 1.051 237 K CA -0.419 55.843 56.287 -0.042 0.000 0.923 237 K CB 0.455 32.931 32.500 -0.041 0.000 1.046 237 K HN 0.564 nan 8.250 nan 0.000 0.474 238 L N 3.965 125.178 121.223 -0.018 0.000 2.341 238 L HA 0.371 4.711 4.340 0.000 0.000 0.278 238 L C -0.377 176.488 176.870 -0.007 0.000 1.005 238 L CA -1.025 53.810 54.840 -0.008 0.000 0.818 238 L CB 1.822 43.878 42.059 -0.005 0.000 1.259 238 L HN 0.675 nan 8.230 nan 0.000 0.418 239 D N 1.770 122.168 120.400 -0.004 0.000 2.387 239 D HA 0.174 4.814 4.640 0.000 0.000 0.255 239 D C -0.189 176.110 176.300 -0.001 0.000 1.081 239 D CA -0.592 53.406 54.000 -0.003 0.000 0.994 239 D CB 1.582 42.380 40.800 -0.004 0.000 1.127 239 D HN 0.283 nan 8.370 nan 0.000 0.513 240 K N -0.064 120.335 120.400 -0.002 0.000 2.491 240 K HA 0.150 4.470 4.320 0.000 0.000 0.279 240 K C 0.913 177.511 176.600 -0.002 0.000 1.026 240 K CA 0.940 57.227 56.287 -0.001 0.000 1.070 240 K CB -0.017 32.482 32.500 -0.003 0.000 0.887 240 K HN 0.628 nan 8.250 nan 0.000 0.481 241 G N 2.893 111.692 108.800 -0.001 0.000 2.225 241 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 241 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 241 G C -0.215 174.684 174.900 -0.001 0.000 0.988 241 G CA 0.262 45.359 45.100 -0.005 0.000 0.625 241 G HN 0.693 nan 8.290 nan 0.000 0.527 242 E N -0.099 120.102 120.200 0.003 0.000 2.390 242 E HA 0.470 4.820 4.350 0.000 0.000 0.261 242 E C -0.175 176.432 176.600 0.012 0.000 1.076 242 E CA -0.142 56.261 56.400 0.005 0.000 0.905 242 E CB 1.810 31.512 29.700 0.003 0.000 0.984 242 E HN 0.147 nan 8.360 nan 0.000 0.427 243 V N 3.475 123.396 119.914 0.012 0.000 2.487 243 V HA 0.249 4.369 4.120 0.000 0.000 0.298 243 V C -0.773 175.330 176.094 0.015 0.000 1.028 243 V CA -0.795 61.518 62.300 0.022 0.000 0.860 243 V CB 1.428 33.267 31.823 0.026 0.000 0.991 243 V HN 0.412 nan 8.190 nan 0.000 0.427 244 L N 6.743 127.977 121.223 0.019 0.000 2.322 244 L HA 0.700 5.040 4.340 0.000 0.000 0.281 244 L C -0.703 176.180 176.870 0.022 0.000 1.014 244 L CA 0.038 54.884 54.840 0.010 0.000 0.815 244 L CB 1.442 43.503 42.059 0.004 0.000 1.247 244 L HN 0.568 nan 8.230 nan 0.000 0.421 245 I N 5.470 126.045 120.570 0.008 0.000 2.382 245 I HA 0.683 4.853 4.170 0.000 0.000 0.285 245 I C -0.284 175.833 176.117 0.000 0.000 1.007 245 I CA -0.187 61.130 61.300 0.028 0.000 1.142 245 I CB 1.565 39.544 38.000 -0.035 0.000 1.289 245 I HN 0.730 nan 8.210 nan 0.000 0.453 246 A N 6.064 128.902 122.820 0.030 0.000 2.356 246 A HA 0.678 4.998 4.320 0.000 0.000 0.310 246 A C -0.595 176.968 177.584 -0.036 0.000 1.075 246 A CA -0.603 51.417 52.037 -0.029 0.000 0.746 246 A CB 1.061 20.018 19.000 -0.072 0.000 1.221 246 A HN 0.659 nan 8.150 nan 0.000 0.443 247 Q N 0.639 120.425 119.800 -0.023 0.000 2.260 247 Q HA 0.448 4.788 4.340 0.000 0.000 0.238 247 Q C -1.148 174.783 176.000 -0.115 0.000 0.948 247 Q CA -0.210 55.600 55.803 0.012 0.000 0.895 247 Q CB 1.009 29.791 28.738 0.073 0.000 1.218 247 Q HN 0.659 nan 8.270 nan 0.000 0.470 248 F N 0.910 120.916 119.950 0.093 0.000 2.429 248 F HA 0.191 4.718 4.527 0.000 0.000 0.348 248 F C 1.000 176.843 175.800 0.071 0.000 1.109 248 F CA 0.103 58.148 58.000 0.076 0.000 1.232 248 F CB 0.849 39.881 39.000 0.054 0.000 1.157 248 F HN 0.462 nan 8.300 nan 0.000 0.564 249 T N -1.855 112.853 114.554 0.256 0.000 2.804 249 T HA 0.266 4.616 4.350 0.000 0.000 0.290 249 T C 0.775 175.542 174.700 0.112 0.000 1.099 249 T CA -0.780 61.417 62.100 0.161 0.000 1.011 249 T CB 1.415 70.372 68.868 0.148 0.000 1.291 249 T HN 0.647 nan 8.240 nan 0.000 0.523 250 E N -0.253 119.980 120.200 0.055 0.000 2.147 250 E HA -0.291 4.060 4.350 0.000 0.000 0.199 250 E C 1.302 177.747 176.600 -0.258 0.000 1.005 250 E CA 1.917 58.257 56.400 -0.100 0.000 0.810 250 E CB -0.196 29.416 29.700 -0.147 0.000 0.736 250 E HN 0.758 nan 8.360 nan 0.000 0.460 251 H N -1.638 117.426 119.070 -0.011 0.000 2.547 251 H HA 0.199 4.755 4.556 0.000 0.000 0.272 251 H C -0.208 175.110 175.328 -0.016 0.000 0.971 251 H CA 0.984 56.980 56.048 -0.087 0.000 1.245 251 H CB 0.909 30.534 29.762 -0.227 0.000 1.440 251 H HN -0.102 nan 8.280 nan 0.000 0.540 252 T N -0.058 114.620 114.554 0.206 0.000 2.864 252 T HA 0.220 4.570 4.350 0.000 0.000 0.299 252 T C 0.440 175.350 174.700 0.350 0.000 1.011 252 T CA -0.439 61.858 62.100 0.328 0.000 0.975 252 T CB 1.286 70.368 68.868 0.358 0.000 0.962 252 T HN 0.289 nan 8.240 nan 0.000 0.448 253 S N 0.998 116.885 115.700 0.311 0.000 2.559 253 S HA 0.672 5.142 4.470 0.000 0.000 0.226 253 S C 0.461 175.232 174.600 0.285 0.000 1.000 253 S CA -0.310 58.046 58.200 0.259 0.000 0.948 253 S CB 0.467 63.723 63.200 0.093 0.000 0.870 253 S HN 0.874 nan 8.310 nan 0.000 0.497 254 A N 0.760 123.814 122.820 0.391 0.000 2.604 254 A HA 0.784 5.104 4.320 0.000 0.000 0.295 254 A C -1.574 176.178 177.584 0.279 0.000 1.067 254 A CA -0.770 51.505 52.037 0.398 0.000 0.683 254 A CB 0.980 20.110 19.000 0.215 0.000 1.281 254 A HN 0.372 nan 8.150 nan 0.000 0.407 255 I N 0.972 121.665 120.570 0.204 0.000 2.499 255 I HA 0.435 4.605 4.170 0.000 0.000 0.288 255 I C -0.269 175.846 176.117 -0.003 0.000 1.048 255 I CA -0.439 60.876 61.300 0.024 0.000 1.062 255 I CB 2.302 40.242 38.000 -0.100 0.000 1.238 255 I HN 0.672 nan 8.210 nan 0.000 0.426 256 K N 5.086 125.433 120.400 -0.089 0.000 2.221 256 K HA 0.744 5.064 4.320 0.000 0.000 0.258 256 K C -1.428 175.095 176.600 -0.128 0.000 0.944 256 K CA -0.579 55.647 56.287 -0.103 0.000 0.823 256 K CB 1.938 34.336 32.500 -0.170 0.000 1.113 256 K HN 0.373 nan 8.250 nan 0.000 0.431 257 V N 4.438 124.304 119.914 -0.080 0.000 2.448 257 V HA 0.484 4.604 4.120 0.000 0.000 0.295 257 V C -0.455 175.604 176.094 -0.058 0.000 1.025 257 V CA -0.827 61.430 62.300 -0.072 0.000 0.859 257 V CB 1.460 33.254 31.823 -0.048 0.000 0.988 257 V HN 0.734 nan 8.190 nan 0.000 0.431 258 R N 2.713 123.175 120.500 -0.064 0.000 2.476 258 R HA 0.718 5.058 4.340 0.000 0.000 0.305 258 R C 0.186 176.466 176.300 -0.032 0.000 0.965 258 R CA 0.190 56.262 56.100 -0.045 0.000 0.867 258 R CB 1.938 32.204 30.300 -0.058 0.000 1.176 258 R HN 1.171 nan 8.270 nan 0.000 0.447 259 G N 2.121 110.911 108.800 -0.017 0.000 2.525 259 G HA2 -0.183 3.777 3.960 0.000 0.000 0.685 259 G HA3 -0.183 3.777 3.960 0.000 0.000 0.685 259 G C -1.381 173.518 174.900 -0.001 0.000 1.290 259 G CA -0.963 44.132 45.100 -0.009 0.000 0.915 259 G HN 0.488 nan 8.290 nan 0.000 0.548 260 K N 0.277 120.681 120.400 0.007 0.000 2.316 260 K HA 0.650 4.970 4.320 0.000 0.000 0.289 260 K C 0.219 176.837 176.600 0.031 0.000 1.070 260 K CA 0.320 56.619 56.287 0.019 0.000 0.928 260 K CB 0.292 32.805 32.500 0.021 0.000 1.039 260 K HN 1.584 nan 8.250 nan 0.000 0.480 261 A N 4.145 126.991 122.820 0.043 0.000 2.587 261 A HA 0.348 4.668 4.320 0.000 0.000 0.293 261 A C -2.207 175.445 177.584 0.114 0.000 1.087 261 A CA -0.738 51.341 52.037 0.069 0.000 0.692 261 A CB 0.855 19.878 19.000 0.038 0.000 1.291 261 A HN 0.720 nan 8.150 nan 0.000 0.407 262 Y N 1.069 121.367 120.300 -0.004 0.000 2.335 262 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 262 Y C -0.677 175.222 175.900 -0.001 0.000 0.987 262 Y CA -0.451 57.648 58.100 -0.001 0.000 1.140 262 Y CB 0.878 39.339 38.460 0.001 0.000 1.173 262 Y HN 0.522 nan 8.280 nan 0.000 0.486 263 I N 5.894 126.306 120.570 -0.262 0.000 2.433 263 I HA 0.368 4.538 4.170 0.000 0.000 0.292 263 I C -0.925 175.045 176.117 -0.244 0.000 1.001 263 I CA -0.705 60.496 61.300 -0.164 0.000 1.119 263 I CB 1.985 39.917 38.000 -0.113 0.000 1.289 263 I HN 0.500 nan 8.210 nan 0.000 0.438 264 Q N 4.248 123.974 119.800 -0.123 0.000 2.340 264 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 264 Q C -0.529 175.388 176.000 -0.139 0.000 1.031 264 Q CA -0.704 55.029 55.803 -0.118 0.000 0.804 264 Q CB 2.743 31.465 28.738 -0.027 0.000 1.286 264 Q HN 0.794 nan 8.270 nan 0.000 0.448 265 T N -2.404 112.049 114.554 -0.168 0.000 2.742 265 T HA 0.361 4.711 4.350 0.000 0.000 0.282 265 T C 0.733 175.265 174.700 -0.279 0.000 1.025 265 T CA -0.850 61.096 62.100 -0.256 0.000 1.020 265 T CB 1.311 70.048 68.868 -0.218 0.000 1.317 265 T HN 0.637 nan 8.240 nan 0.000 0.538 266 R N -0.344 119.920 120.500 -0.394 0.000 2.139 266 R HA -0.154 4.186 4.340 0.000 0.000 0.243 266 R C 1.391 177.562 176.300 -0.216 0.000 1.145 266 R CA 1.692 57.586 56.100 -0.344 0.000 0.976 266 R CB -0.480 29.563 30.300 -0.428 0.000 0.866 266 R HN 0.686 nan 8.270 nan 0.000 0.449 267 H N -1.230 117.801 119.070 -0.066 0.000 2.539 267 H HA 0.296 4.852 4.556 0.000 0.000 0.267 267 H C 1.068 176.365 175.328 -0.051 0.000 0.982 267 H CA 0.829 56.847 56.048 -0.049 0.000 1.146 267 H CB 0.595 30.334 29.762 -0.040 0.000 1.382 267 H HN 0.490 nan 8.280 nan 0.000 0.577 268 G N -0.177 108.627 108.800 0.006 0.000 2.318 268 G HA2 -0.135 3.826 3.960 0.000 0.000 0.367 268 G HA3 -0.135 3.826 3.960 0.000 0.000 0.367 268 G C -1.207 173.648 174.900 -0.074 0.000 1.260 268 G CA -0.416 44.672 45.100 -0.021 0.000 1.055 268 G HN 0.110 nan 8.290 nan 0.000 0.484 269 V N 0.575 120.428 119.914 -0.101 0.000 2.607 269 V HA 0.741 4.861 4.120 0.000 0.000 0.289 269 V C 0.529 176.503 176.094 -0.200 0.000 1.053 269 V CA 0.165 62.330 62.300 -0.226 0.000 0.996 269 V CB 1.290 32.951 31.823 -0.271 0.000 0.995 269 V HN 0.933 nan 8.190 nan 0.000 0.476 270 I N 2.705 123.116 120.570 -0.265 0.000 2.913 270 I HA 0.533 4.703 4.170 0.000 0.000 0.302 270 I C -0.893 175.098 176.117 -0.211 0.000 1.246 270 I CA -0.220 60.975 61.300 -0.174 0.000 1.010 270 I CB 2.556 40.501 38.000 -0.092 0.000 1.259 270 I HN 0.666 nan 8.210 nan 0.000 0.434 271 E N 3.587 123.718 120.200 -0.114 0.000 2.234 271 E HA 0.453 4.803 4.350 0.000 0.000 0.266 271 E C -1.236 175.350 176.600 -0.023 0.000 0.877 271 E CA -0.748 55.615 56.400 -0.061 0.000 0.758 271 E CB 1.908 31.608 29.700 0.001 0.000 1.170 271 E HN 0.596 nan 8.360 nan 0.000 0.415 272 S N 2.648 118.342 115.700 -0.010 0.000 2.585 272 S HA 0.402 4.872 4.470 0.000 0.000 0.277 272 S C -0.266 174.339 174.600 0.008 0.000 1.241 272 S CA -0.933 57.264 58.200 -0.004 0.000 1.041 272 S CB 1.374 64.569 63.200 -0.009 0.000 0.987 272 S HN 0.408 nan 8.310 nan 0.000 0.512 273 E N 1.154 121.358 120.200 0.007 0.000 2.238 273 E HA 0.559 4.909 4.350 0.000 0.000 0.267 273 E C 0.062 176.666 176.600 0.006 0.000 0.887 273 E CA -1.199 55.208 56.400 0.010 0.000 0.769 273 E CB 1.751 31.457 29.700 0.011 0.000 1.187 273 E HN 0.724 nan 8.360 nan 0.000 0.416 274 G N 1.345 110.150 108.800 0.007 0.000 2.557 274 G HA2 0.458 4.418 3.960 0.000 0.000 0.292 274 G HA3 0.458 4.418 3.960 0.000 0.000 0.292 274 G C -0.190 174.713 174.900 0.005 0.000 1.237 274 G CA 0.199 45.302 45.100 0.004 0.000 0.978 274 G HN 0.723 nan 8.290 nan 0.000 0.498 275 K N 0.000 120.403 120.400 0.004 0.000 0.000 275 K HA 0.000 4.320 4.320 0.000 0.000 0.000 275 K CA 0.000 56.290 56.287 0.005 0.000 0.000 275 K CB 0.000 32.503 32.500 0.006 0.000 0.000 275 K HN 0.000 nan 8.250 nan 0.000 0.000