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_T DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 174.730 174.700 0.050 0.000 0.000 205 T CA 0.000 62.124 62.100 0.040 0.000 0.000 205 T CB 0.000 68.884 68.868 0.026 0.000 0.000 206 N N 1.685 120.419 118.700 0.057 0.000 2.453 206 N HA 0.337 5.077 4.740 0.000 0.000 0.270 206 N C -0.242 175.326 175.510 0.096 0.000 1.195 206 N CA -0.032 53.061 53.050 0.070 0.000 0.902 206 N CB 1.047 39.566 38.487 0.054 0.000 1.186 206 N HN 0.455 nan 8.380 nan 0.000 0.510 207 S N -0.134 115.638 115.700 0.121 0.000 2.645 207 S HA 0.160 4.630 4.470 0.000 0.000 0.266 207 S C 0.274 175.003 174.600 0.215 0.000 1.258 207 S CA -0.469 57.826 58.200 0.159 0.000 0.990 207 S CB 1.410 64.726 63.200 0.193 0.000 0.967 207 S HN 0.227 nan 8.310 nan 0.000 0.556 208 D N 0.613 121.148 120.400 0.226 0.000 2.368 208 D HA 0.367 5.007 4.640 0.000 0.000 0.240 208 D C -0.465 175.989 176.300 0.257 0.000 1.169 208 D CA 0.483 54.595 54.000 0.187 0.000 0.906 208 D CB 0.496 41.396 40.800 0.167 0.000 1.187 208 D HN 0.393 nan 8.370 nan 0.000 0.435 209 F N -1.508 118.461 119.950 0.032 0.000 2.629 209 F HA 0.644 5.171 4.527 0.000 0.000 0.316 209 F C -1.241 174.504 175.800 -0.092 0.000 1.081 209 F CA -1.049 56.908 58.000 -0.072 0.000 0.954 209 F CB 0.830 39.800 39.000 -0.050 0.000 1.337 209 F HN 0.005 nan 8.300 nan 0.000 0.474 210 V N 2.095 121.999 119.914 -0.017 0.000 2.715 210 V HA 0.629 4.749 4.120 0.000 0.000 0.310 210 V C -0.721 175.435 176.094 0.104 0.000 1.054 210 V CA -0.937 61.320 62.300 -0.072 0.000 0.928 210 V CB 1.921 33.664 31.823 -0.132 0.000 1.007 210 V HN 0.772 nan 8.190 nan 0.000 0.437 211 V N 5.354 125.316 119.914 0.080 0.000 2.398 211 V HA 0.549 4.669 4.120 0.000 0.000 0.286 211 V C -0.491 175.644 176.094 0.069 0.000 1.026 211 V CA -0.352 62.022 62.300 0.123 0.000 0.868 211 V CB 1.532 33.449 31.823 0.157 0.000 0.982 211 V HN 0.669 nan 8.190 nan 0.000 0.443 212 I N 4.867 125.477 120.570 0.066 0.000 2.447 212 I HA 0.457 4.627 4.170 0.000 0.000 0.287 212 I C -0.220 175.940 176.117 0.072 0.000 1.023 212 I CA -0.301 61.034 61.300 0.058 0.000 1.083 212 I CB 1.711 39.728 38.000 0.029 0.000 1.245 212 I HN 0.491 nan 8.210 nan 0.000 0.434 213 K N 5.787 126.249 120.400 0.104 0.000 2.339 213 K HA 0.762 5.083 4.320 0.000 0.000 0.264 213 K C -0.434 176.209 176.600 0.072 0.000 0.986 213 K CA -0.580 55.759 56.287 0.086 0.000 0.866 213 K CB 1.355 33.915 32.500 0.101 0.000 1.103 213 K HN 0.719 nan 8.250 nan 0.000 0.441 214 A N 5.315 128.160 122.820 0.041 0.000 2.492 214 A HA 0.171 4.491 4.320 0.000 0.000 0.254 214 A C 0.579 178.178 177.584 0.026 0.000 1.091 214 A CA -0.169 51.886 52.037 0.030 0.000 0.768 214 A CB -0.099 18.910 19.000 0.015 0.000 1.028 214 A HN 0.941 nan 8.150 nan 0.000 0.498 215 L N 1.642 122.883 121.223 0.030 0.000 2.607 215 L HA 0.213 4.553 4.340 0.000 0.000 0.228 215 L C 0.831 177.708 176.870 0.011 0.000 1.123 215 L CA 0.278 55.131 54.840 0.021 0.000 0.890 215 L CB -0.462 41.619 42.059 0.036 0.000 1.103 215 L HN 0.952 nan 8.230 nan 0.000 0.468 216 E N -2.107 118.099 120.200 0.008 0.000 2.430 216 E HA 0.274 4.624 4.350 0.000 0.000 0.279 216 E C -1.493 175.106 176.600 -0.000 0.000 1.003 216 E CA -0.982 55.420 56.400 0.002 0.000 0.801 216 E CB 1.158 30.859 29.700 0.001 0.000 1.313 216 E HN -0.224 nan 8.360 nan 0.000 0.459 217 D N 0.056 120.454 120.400 -0.003 0.000 2.399 217 D HA 0.327 4.967 4.640 0.000 0.000 0.241 217 D C 0.932 177.226 176.300 -0.009 0.000 1.133 217 D CA 1.829 55.826 54.000 -0.005 0.000 0.890 217 D CB 1.073 41.869 40.800 -0.006 0.000 1.201 217 D HN 0.852 nan 8.370 nan 0.000 0.432 218 G N 0.688 109.481 108.800 -0.012 0.000 2.137 218 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 218 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 218 G C 0.305 175.189 174.900 -0.026 0.000 1.002 218 G CA 0.061 45.149 45.100 -0.020 0.000 0.702 218 G HN 0.478 nan 8.290 nan 0.000 0.515 219 V N 0.718 120.621 119.914 -0.019 0.000 2.673 219 V HA 0.288 4.408 4.120 0.000 0.000 0.303 219 V C 0.674 176.747 176.094 -0.034 0.000 1.046 219 V CA -0.032 62.255 62.300 -0.021 0.000 1.126 219 V CB 1.472 33.291 31.823 -0.007 0.000 0.934 219 V HN 0.443 nan 8.190 nan 0.000 0.487 220 N N 3.710 122.380 118.700 -0.051 0.000 2.443 220 N HA 0.362 5.102 4.740 0.000 0.000 0.269 220 N C -1.023 174.445 175.510 -0.070 0.000 0.985 220 N CA -0.303 52.701 53.050 -0.077 0.000 0.921 220 N CB 1.781 40.200 38.487 -0.114 0.000 1.195 220 N HN 0.372 nan 8.380 nan 0.000 0.492 221 V N 5.288 125.170 119.914 -0.053 0.000 2.383 221 V HA 0.467 4.587 4.120 0.000 0.000 0.275 221 V C 0.428 176.495 176.094 -0.045 0.000 1.036 221 V CA -0.543 61.736 62.300 -0.035 0.000 0.889 221 V CB 0.754 32.574 31.823 -0.004 0.000 0.985 221 V HN 0.484 nan 8.190 nan 0.000 0.459 222 I N 4.168 124.705 120.570 -0.056 0.000 2.382 222 I HA 0.521 4.691 4.170 0.000 0.000 0.286 222 I C 0.818 176.926 176.117 -0.016 0.000 1.002 222 I CA -0.305 60.952 61.300 -0.071 0.000 1.135 222 I CB 1.775 39.686 38.000 -0.148 0.000 1.288 222 I HN 0.695 nan 8.210 nan 0.000 0.448 223 G N 6.993 115.769 108.800 -0.040 0.000 2.320 223 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 223 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 223 G C -0.723 174.114 174.900 -0.105 0.000 1.126 223 G CA -0.345 44.694 45.100 -0.103 0.000 0.896 223 G HN 0.314 nan 8.290 nan 0.000 0.436 224 L N 1.952 123.239 121.223 0.106 0.000 2.325 224 L HA 0.388 4.728 4.340 0.000 0.000 0.279 224 L C 1.237 178.289 176.870 0.303 0.000 1.054 224 L CA -0.528 54.424 54.840 0.188 0.000 0.804 224 L CB 1.589 43.745 42.059 0.162 0.000 1.200 224 L HN 0.633 nan 8.230 nan 0.000 0.436 225 T N -0.083 114.663 114.554 0.320 0.000 2.888 225 T HA 0.212 4.563 4.350 0.000 0.000 0.301 225 T C 0.321 175.120 174.700 0.165 0.000 1.001 225 T CA -0.655 61.617 62.100 0.286 0.000 1.147 225 T CB 0.377 69.356 68.868 0.184 0.000 0.931 225 T HN 0.560 nan 8.240 nan 0.000 0.541 226 R N 1.678 122.252 120.500 0.123 0.000 2.590 226 R HA 0.494 4.834 4.340 0.000 0.000 0.274 226 R C 0.894 177.207 176.300 0.022 0.000 1.061 226 R CA 1.141 57.273 56.100 0.053 0.000 1.081 226 R CB -0.357 29.946 30.300 0.005 0.000 0.984 226 R HN 1.196 nan 8.270 nan 0.000 0.448 227 G N 1.207 110.015 108.800 0.013 0.000 2.352 227 G HA2 -0.076 3.884 3.960 0.000 0.000 0.324 227 G HA3 -0.076 3.884 3.960 0.000 0.000 0.324 227 G C 0.160 175.067 174.900 0.012 0.000 1.249 227 G CA -0.146 44.956 45.100 0.003 0.000 1.053 227 G HN 0.712 nan 8.290 nan 0.000 0.492 228 A N -0.853 121.972 122.820 0.008 0.000 2.019 228 A HA 0.242 4.562 4.320 0.000 0.000 0.219 228 A C 0.884 178.479 177.584 0.018 0.000 1.164 228 A CA 2.392 54.435 52.037 0.010 0.000 0.644 228 A CB -0.359 18.644 19.000 0.006 0.000 0.805 228 A HN 0.635 nan 8.150 nan 0.000 0.449 229 D N -0.596 119.818 120.400 0.024 0.000 2.181 229 D HA 0.494 5.134 4.640 0.000 0.000 0.248 229 D C -0.837 175.492 176.300 0.048 0.000 1.020 229 D CA 0.227 54.247 54.000 0.032 0.000 0.891 229 D CB 1.433 42.250 40.800 0.029 0.000 1.187 229 D HN -0.046 nan 8.370 nan 0.000 0.443 230 T N 1.976 116.562 114.554 0.054 0.000 2.864 230 T HA 0.533 4.883 4.350 0.000 0.000 0.299 230 T C -0.073 174.677 174.700 0.084 0.000 1.011 230 T CA -0.885 61.260 62.100 0.075 0.000 0.975 230 T CB 1.097 70.005 68.868 0.067 0.000 0.962 230 T HN 0.425 nan 8.240 nan 0.000 0.448 231 R N 1.969 122.530 120.500 0.103 0.000 2.710 231 R HA 0.591 4.931 4.340 0.000 0.000 0.270 231 R C -1.225 175.160 176.300 0.142 0.000 1.021 231 R CA -1.099 55.065 56.100 0.106 0.000 0.889 231 R CB 1.049 31.372 30.300 0.038 0.000 1.243 231 R HN 0.485 nan 8.270 nan 0.000 0.464 232 F N 1.285 121.257 119.950 0.037 0.000 2.429 232 F HA 0.342 4.869 4.527 0.000 0.000 0.348 232 F C 0.682 176.500 175.800 0.031 0.000 1.109 232 F CA -0.065 57.929 58.000 -0.009 0.000 1.232 232 F CB 0.749 39.717 39.000 -0.052 0.000 1.157 232 F HN 0.859 nan 8.300 nan 0.000 0.564 233 H N -0.450 118.634 119.070 0.022 0.000 2.885 233 H HA 0.335 4.891 4.556 0.000 0.000 0.260 233 H C -0.679 174.704 175.328 0.092 0.000 0.985 233 H CA 0.166 56.167 56.048 -0.077 0.000 1.210 233 H CB -0.170 29.602 29.762 0.016 0.000 1.466 233 H HN 0.786 nan 8.280 nan 0.000 0.493 234 H N -0.036 118.938 119.070 -0.160 0.000 3.029 234 H HA 0.606 5.162 4.556 0.000 0.000 0.358 234 H C -1.564 173.859 175.328 0.159 0.000 1.129 234 H CA -0.726 55.362 56.048 0.068 0.000 1.230 234 H CB 1.989 31.777 29.762 0.043 0.000 1.827 234 H HN 0.194 nan 8.280 nan 0.000 0.530 235 S N 3.427 118.904 115.700 -0.371 0.000 2.530 235 S HA 0.235 4.705 4.470 0.000 0.000 0.322 235 S C -0.718 173.595 174.600 -0.479 0.000 1.085 235 S CA -0.711 57.295 58.200 -0.325 0.000 1.096 235 S CB 1.212 64.268 63.200 -0.240 0.000 0.988 235 S HN 0.600 nan 8.310 nan 0.000 0.466 236 E N 2.813 122.908 120.200 -0.174 0.000 2.113 236 E HA 0.281 4.631 4.350 0.000 0.000 0.273 236 E C -0.865 175.719 176.600 -0.026 0.000 0.924 236 E CA -0.386 56.005 56.400 -0.015 0.000 0.764 236 E CB 0.521 30.324 29.700 0.171 0.000 1.104 236 E HN 0.336 nan 8.360 nan 0.000 0.406 237 K N 4.015 124.397 120.400 -0.030 0.000 2.201 237 K HA 0.412 4.732 4.320 0.000 0.000 0.278 237 K C -0.560 176.037 176.600 -0.005 0.000 1.027 237 K CA -0.496 55.775 56.287 -0.028 0.000 0.909 237 K CB 0.868 33.346 32.500 -0.035 0.000 1.062 237 K HN 0.496 nan 8.250 nan 0.000 0.465 238 L N 2.667 123.886 121.223 -0.005 0.000 2.329 238 L HA 0.345 4.685 4.340 0.000 0.000 0.279 238 L C -0.211 176.659 176.870 -0.000 0.000 1.014 238 L CA -1.089 53.753 54.840 0.003 0.000 0.814 238 L CB 1.580 43.644 42.059 0.008 0.000 1.257 238 L HN 0.516 nan 8.230 nan 0.000 0.424 239 D N 1.663 122.064 120.400 0.002 0.000 2.354 239 D HA 0.109 4.749 4.640 0.000 0.000 0.247 239 D C 0.014 176.315 176.300 0.002 0.000 1.138 239 D CA -0.393 53.608 54.000 0.000 0.000 0.958 239 D CB 1.072 41.872 40.800 0.000 0.000 1.144 239 D HN 0.285 nan 8.370 nan 0.000 0.458 240 K N 0.158 120.558 120.400 0.000 0.000 2.491 240 K HA 0.121 4.441 4.320 0.000 0.000 0.279 240 K C 0.905 177.504 176.600 -0.001 0.000 1.026 240 K CA 0.938 57.225 56.287 0.000 0.000 1.070 240 K CB -0.118 32.381 32.500 -0.002 0.000 0.887 240 K HN 0.620 nan 8.250 nan 0.000 0.481 241 G N 2.915 111.715 108.800 0.000 0.000 2.199 241 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 241 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 241 G C -0.253 174.647 174.900 0.002 0.000 0.982 241 G CA 0.263 45.361 45.100 -0.003 0.000 0.632 241 G HN 0.695 nan 8.290 nan 0.000 0.529 242 E N -0.151 120.052 120.200 0.006 0.000 2.373 242 E HA 0.497 4.847 4.350 0.000 0.000 0.263 242 E C -0.213 176.398 176.600 0.017 0.000 1.073 242 E CA -0.290 56.116 56.400 0.009 0.000 0.894 242 E CB 1.988 31.694 29.700 0.009 0.000 1.008 242 E HN 0.138 nan 8.360 nan 0.000 0.420 243 V N 3.236 123.161 119.914 0.018 0.000 2.540 243 V HA 0.278 4.398 4.120 0.000 0.000 0.302 243 V C -0.807 175.301 176.094 0.024 0.000 1.035 243 V CA -0.821 61.495 62.300 0.028 0.000 0.873 243 V CB 1.520 33.361 31.823 0.030 0.000 0.992 243 V HN 0.418 nan 8.190 nan 0.000 0.428 244 L N 6.530 127.771 121.223 0.031 0.000 2.333 244 L HA 0.697 5.037 4.340 0.000 0.000 0.280 244 L C -0.779 176.112 176.870 0.035 0.000 1.004 244 L CA 0.037 54.892 54.840 0.025 0.000 0.820 244 L CB 1.455 43.529 42.059 0.025 0.000 1.247 244 L HN 0.571 nan 8.230 nan 0.000 0.416 245 I N 5.607 126.190 120.570 0.021 0.000 2.359 245 I HA 0.687 4.857 4.170 0.000 0.000 0.284 245 I C -0.120 176.005 176.117 0.013 0.000 1.018 245 I CA -0.080 61.244 61.300 0.040 0.000 1.173 245 I CB 1.458 39.435 38.000 -0.039 0.000 1.326 245 I HN 0.717 nan 8.210 nan 0.000 0.462 246 A N 6.049 128.896 122.820 0.045 0.000 2.356 246 A HA 0.696 5.016 4.320 0.000 0.000 0.310 246 A C -0.545 177.027 177.584 -0.021 0.000 1.075 246 A CA -0.625 51.406 52.037 -0.010 0.000 0.746 246 A CB 1.026 20.001 19.000 -0.042 0.000 1.221 246 A HN 0.651 nan 8.150 nan 0.000 0.443 247 Q N 0.546 120.339 119.800 -0.010 0.000 2.256 247 Q HA 0.461 4.801 4.340 0.000 0.000 0.232 247 Q C -1.159 174.773 176.000 -0.113 0.000 0.965 247 Q CA -0.264 55.547 55.803 0.013 0.000 0.908 247 Q CB 0.976 29.764 28.738 0.083 0.000 1.209 247 Q HN 0.653 nan 8.270 nan 0.000 0.489 248 F N 0.891 120.903 119.950 0.103 0.000 2.429 248 F HA 0.214 4.742 4.527 0.000 0.000 0.348 248 F C 0.993 176.838 175.800 0.076 0.000 1.109 248 F CA 0.104 58.153 58.000 0.082 0.000 1.232 248 F CB 0.941 39.976 39.000 0.058 0.000 1.157 248 F HN 0.482 nan 8.300 nan 0.000 0.564 249 T N -1.796 112.918 114.554 0.266 0.000 2.778 249 T HA 0.252 4.602 4.350 0.000 0.000 0.293 249 T C 0.734 175.496 174.700 0.104 0.000 1.144 249 T CA -0.746 61.451 62.100 0.162 0.000 1.010 249 T CB 1.382 70.341 68.868 0.152 0.000 1.325 249 T HN 0.653 nan 8.240 nan 0.000 0.515 250 E N -0.335 119.885 120.200 0.034 0.000 2.171 250 E HA -0.255 4.095 4.350 0.000 0.000 0.197 250 E C 1.219 177.652 176.600 -0.279 0.000 0.997 250 E CA 1.696 58.022 56.400 -0.123 0.000 0.810 250 E CB -0.172 29.422 29.700 -0.177 0.000 0.738 250 E HN 0.768 nan 8.360 nan 0.000 0.467 251 H N -1.522 117.551 119.070 0.006 0.000 2.595 251 H HA 0.199 4.755 4.556 0.000 0.000 0.265 251 H C -0.245 175.112 175.328 0.049 0.000 0.953 251 H CA 0.810 56.820 56.048 -0.064 0.000 1.197 251 H CB 1.011 30.643 29.762 -0.218 0.000 1.438 251 H HN -0.108 nan 8.280 nan 0.000 0.531 252 T N -0.186 114.524 114.554 0.261 0.000 2.815 252 T HA 0.223 4.574 4.350 0.000 0.000 0.289 252 T C 0.465 175.379 174.700 0.357 0.000 1.000 252 T CA -0.423 61.898 62.100 0.367 0.000 0.958 252 T CB 1.396 70.489 68.868 0.374 0.000 0.944 252 T HN 0.280 nan 8.240 nan 0.000 0.442 253 S N 1.002 116.887 115.700 0.309 0.000 2.603 253 S HA 0.657 5.127 4.470 0.000 0.000 0.232 253 S C 0.415 175.158 174.600 0.239 0.000 1.016 253 S CA -0.290 58.048 58.200 0.230 0.000 0.976 253 S CB 0.520 63.766 63.200 0.076 0.000 0.921 253 S HN 0.874 nan 8.310 nan 0.000 0.516 254 A N 0.850 123.888 122.820 0.363 0.000 2.547 254 A HA 0.784 5.104 4.320 0.000 0.000 0.297 254 A C -1.442 176.324 177.584 0.303 0.000 1.056 254 A CA -0.709 51.548 52.037 0.368 0.000 0.688 254 A CB 1.057 20.164 19.000 0.178 0.000 1.282 254 A HN 0.384 nan 8.150 nan 0.000 0.400 255 I N 1.251 121.975 120.570 0.257 0.000 2.466 255 I HA 0.451 4.621 4.170 0.000 0.000 0.289 255 I C -0.234 175.923 176.117 0.066 0.000 1.026 255 I CA -0.468 60.888 61.300 0.093 0.000 1.078 255 I CB 2.280 40.257 38.000 -0.038 0.000 1.249 255 I HN 0.699 nan 8.210 nan 0.000 0.429 256 K N 5.347 125.763 120.400 0.027 0.000 2.221 256 K HA 0.746 5.066 4.320 0.000 0.000 0.258 256 K C -1.560 175.027 176.600 -0.022 0.000 0.944 256 K CA -0.551 55.739 56.287 0.005 0.000 0.823 256 K CB 1.942 34.438 32.500 -0.007 0.000 1.113 256 K HN 0.384 nan 8.250 nan 0.000 0.431 257 V N 4.744 124.645 119.914 -0.020 0.000 2.409 257 V HA 0.481 4.601 4.120 0.000 0.000 0.291 257 V C -0.379 175.696 176.094 -0.032 0.000 1.020 257 V CA -0.835 61.449 62.300 -0.027 0.000 0.848 257 V CB 1.452 33.266 31.823 -0.016 0.000 0.990 257 V HN 0.751 nan 8.190 nan 0.000 0.430 258 R N 2.904 123.377 120.500 -0.046 0.000 2.494 258 R HA 0.749 5.090 4.340 0.000 0.000 0.305 258 R C 0.278 176.556 176.300 -0.036 0.000 0.959 258 R CA 0.050 56.121 56.100 -0.047 0.000 0.864 258 R CB 1.979 32.236 30.300 -0.072 0.000 1.159 258 R HN 1.116 nan 8.270 nan 0.000 0.446 259 G N 2.026 110.811 108.800 -0.025 0.000 2.541 259 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 259 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 259 G C -1.187 173.711 174.900 -0.004 0.000 1.286 259 G CA -0.934 44.156 45.100 -0.016 0.000 0.894 259 G HN 0.506 nan 8.290 nan 0.000 0.575 260 K N 0.285 120.687 120.400 0.004 0.000 2.349 260 K HA 0.619 4.939 4.320 0.000 0.000 0.289 260 K C 0.303 176.922 176.600 0.031 0.000 1.064 260 K CA 0.478 56.775 56.287 0.017 0.000 0.947 260 K CB 0.172 32.682 32.500 0.018 0.000 1.007 260 K HN 1.547 nan 8.250 nan 0.000 0.478 261 A N 4.184 127.030 122.820 0.045 0.000 2.594 261 A HA 0.335 4.655 4.320 0.000 0.000 0.295 261 A C -2.191 175.463 177.584 0.116 0.000 1.071 261 A CA -0.718 51.361 52.037 0.070 0.000 0.685 261 A CB 0.815 19.841 19.000 0.042 0.000 1.285 261 A HN 0.710 nan 8.150 nan 0.000 0.405 262 Y N 1.419 121.720 120.300 0.001 0.000 2.331 262 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 262 Y C -0.665 175.238 175.900 0.005 0.000 0.992 262 Y CA -0.470 57.632 58.100 0.004 0.000 1.121 262 Y CB 0.924 39.387 38.460 0.005 0.000 1.184 262 Y HN 0.540 nan 8.280 nan 0.000 0.469 263 I N 6.013 126.472 120.570 -0.185 0.000 2.465 263 I HA 0.357 4.527 4.170 0.000 0.000 0.291 263 I C -1.027 174.973 176.117 -0.196 0.000 1.014 263 I CA -0.773 60.459 61.300 -0.113 0.000 1.093 263 I CB 2.048 39.997 38.000 -0.086 0.000 1.267 263 I HN 0.509 nan 8.210 nan 0.000 0.431 264 Q N 4.335 124.082 119.800 -0.088 0.000 2.333 264 Q HA 0.589 4.929 4.340 0.000 0.000 0.267 264 Q C -0.487 175.442 176.000 -0.119 0.000 1.012 264 Q CA -0.751 54.996 55.803 -0.093 0.000 0.824 264 Q CB 2.706 31.439 28.738 -0.009 0.000 1.290 264 Q HN 0.772 nan 8.270 nan 0.000 0.449 265 T N -2.172 112.290 114.554 -0.153 0.000 2.858 265 T HA 0.383 4.733 4.350 0.000 0.000 0.285 265 T C 0.731 175.270 174.700 -0.269 0.000 1.052 265 T CA -0.856 61.099 62.100 -0.241 0.000 1.009 265 T CB 1.487 70.231 68.868 -0.207 0.000 1.241 265 T HN 0.641 nan 8.240 nan 0.000 0.542 266 R N -0.524 119.745 120.500 -0.386 0.000 2.154 266 R HA -0.169 4.171 4.340 0.000 0.000 0.248 266 R C 1.554 177.738 176.300 -0.194 0.000 1.155 266 R CA 1.814 57.718 56.100 -0.326 0.000 0.979 266 R CB -0.422 29.638 30.300 -0.399 0.000 0.869 266 R HN 0.654 nan 8.270 nan 0.000 0.452 267 H N -1.507 117.526 119.070 -0.063 0.000 2.539 267 H HA 0.300 4.856 4.556 0.000 0.000 0.267 267 H C 1.050 176.349 175.328 -0.049 0.000 0.982 267 H CA 0.835 56.855 56.048 -0.046 0.000 1.146 267 H CB 0.564 30.303 29.762 -0.037 0.000 1.382 267 H HN 0.459 nan 8.280 nan 0.000 0.577 268 G N -0.014 108.796 108.800 0.017 0.000 2.331 268 G HA2 -0.051 3.909 3.960 0.000 0.000 0.479 268 G HA3 -0.051 3.909 3.960 0.000 0.000 0.479 268 G C -0.819 174.041 174.900 -0.067 0.000 1.262 268 G CA -0.462 44.630 45.100 -0.013 0.000 1.029 268 G HN 0.348 nan 8.290 nan 0.000 0.487 269 V N -1.468 118.386 119.914 -0.101 0.000 2.617 269 V HA 0.908 5.028 4.120 0.000 0.000 0.298 269 V C 0.314 176.287 176.094 -0.200 0.000 1.048 269 V CA -0.624 61.539 62.300 -0.228 0.000 0.964 269 V CB 1.424 33.047 31.823 -0.332 0.000 1.004 269 V HN 1.493 nan 8.190 nan 0.000 0.466 270 I N 1.480 121.899 120.570 -0.251 0.000 2.894 270 I HA 0.622 4.792 4.170 0.000 0.000 0.302 270 I C -0.776 175.222 176.117 -0.198 0.000 1.188 270 I CA -0.330 60.870 61.300 -0.166 0.000 1.014 270 I CB 2.526 40.475 38.000 -0.085 0.000 1.242 270 I HN 0.882 nan 8.210 nan 0.000 0.430 271 E N 3.638 123.771 120.200 -0.111 0.000 2.224 271 E HA 0.420 4.770 4.350 0.000 0.000 0.265 271 E C -1.169 175.417 176.600 -0.024 0.000 0.878 271 E CA -0.723 55.640 56.400 -0.061 0.000 0.759 271 E CB 1.895 31.590 29.700 -0.010 0.000 1.164 271 E HN 0.609 nan 8.360 nan 0.000 0.414 272 S N 2.497 118.191 115.700 -0.010 0.000 2.610 272 S HA 0.429 4.899 4.470 0.000 0.000 0.273 272 S C -0.128 174.475 174.600 0.006 0.000 1.274 272 S CA -0.785 57.413 58.200 -0.004 0.000 1.023 272 S CB 1.394 64.591 63.200 -0.006 0.000 0.962 272 S HN 0.444 nan 8.310 nan 0.000 0.523 273 E N 0.239 120.440 120.200 0.002 0.000 2.272 273 E HA 0.551 4.901 4.350 0.000 0.000 0.269 273 E C 0.356 176.955 176.600 -0.003 0.000 0.877 273 E CA -0.942 55.460 56.400 0.004 0.000 0.755 273 E CB 1.848 31.551 29.700 0.005 0.000 1.192 273 E HN 0.810 nan 8.360 nan 0.000 0.422 274 G N 0.000 108.798 108.800 -0.003 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925