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 1ndd_1_C DATA FIRST_RESID 201 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LAL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 201 M C 0.000 176.280 176.300 -0.033 0.000 0.000 201 M CA 0.000 55.284 55.300 -0.027 0.000 0.000 201 M CB 0.000 32.580 32.600 -0.033 0.000 0.000 202 L N 5.140 126.345 121.223 -0.031 0.000 2.292 202 L HA 0.885 5.224 4.340 -0.001 0.000 0.284 202 L C -0.543 176.300 176.870 -0.045 0.000 1.065 202 L CA -0.309 54.511 54.840 -0.033 0.000 0.806 202 L CB 0.775 42.819 42.059 -0.024 0.000 1.175 202 L HN 0.659 nan 8.230 nan 0.000 0.431 203 I N -0.712 119.826 120.570 -0.054 0.000 3.108 203 I HA 0.726 4.896 4.170 -0.001 0.000 0.312 203 I C -0.778 175.303 176.117 -0.059 0.000 1.095 203 I CA -1.135 60.123 61.300 -0.071 0.000 1.000 203 I CB 2.261 40.198 38.000 -0.105 0.000 1.229 203 I HN 0.560 nan 8.210 nan 0.000 0.454 204 K N 2.120 122.481 120.400 -0.066 0.000 2.270 204 K HA 0.672 4.991 4.320 -0.001 0.000 0.255 204 K C -1.487 175.068 176.600 -0.074 0.000 0.936 204 K CA -0.841 55.411 56.287 -0.058 0.000 0.809 204 K CB 2.797 35.267 32.500 -0.050 0.000 1.131 204 K HN 0.422 nan 8.250 nan 0.000 0.427 205 V N 3.505 123.384 119.914 -0.058 0.000 2.357 205 V HA 0.312 4.431 4.120 -0.001 0.000 0.284 205 V C -0.423 175.647 176.094 -0.040 0.000 1.018 205 V CA -0.646 61.621 62.300 -0.055 0.000 0.841 205 V CB 1.208 33.008 31.823 -0.038 0.000 0.991 205 V HN 0.637 nan 8.190 nan 0.000 0.437 206 K N 3.101 123.472 120.400 -0.048 0.000 2.345 206 K HA 0.634 4.953 4.320 -0.001 0.000 0.255 206 K C 0.147 176.788 176.600 0.068 0.000 0.934 206 K CA -0.464 55.822 56.287 -0.002 0.000 0.801 206 K CB 1.931 34.416 32.500 -0.024 0.000 1.137 206 K HN 0.810 nan 8.250 nan 0.000 0.424 207 T N 0.299 114.891 114.554 0.063 0.000 2.816 207 T HA 0.219 4.568 4.350 -0.001 0.000 0.282 207 T C 1.468 176.221 174.700 0.090 0.000 0.993 207 T CA -0.738 61.405 62.100 0.071 0.000 0.994 207 T CB 0.560 69.451 68.868 0.038 0.000 1.025 207 T HN 0.571 nan 8.240 nan 0.000 0.529 208 L N 0.826 122.085 121.223 0.060 0.000 2.456 208 L HA -0.007 4.332 4.340 -0.001 0.000 0.224 208 L C 2.664 179.549 176.870 0.026 0.000 1.148 208 L CA 1.241 56.100 54.840 0.032 0.000 0.825 208 L CB -0.753 41.303 42.059 -0.004 0.000 0.937 208 L HN 0.967 nan 8.230 nan 0.000 0.450 209 T N -4.139 110.431 114.554 0.027 0.000 3.129 209 T HA 0.199 4.549 4.350 -0.001 0.000 0.251 209 T C 1.446 176.160 174.700 0.024 0.000 1.117 209 T CA 0.440 62.552 62.100 0.019 0.000 1.034 209 T CB 0.418 69.294 68.868 0.014 0.000 0.968 209 T HN 0.438 nan 8.240 nan 0.000 0.526 210 G N 1.498 110.320 108.800 0.037 0.000 2.159 210 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.256 210 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.256 210 G C -0.051 174.865 174.900 0.027 0.000 0.977 210 G CA -0.267 44.855 45.100 0.037 0.000 0.652 210 G HN 0.533 nan 8.290 nan 0.000 0.531 211 K N 1.428 121.843 120.400 0.024 0.000 2.234 211 K HA 0.515 4.835 4.320 -0.001 0.000 0.282 211 K C 0.591 177.199 176.600 0.012 0.000 1.039 211 K CA 0.042 56.338 56.287 0.015 0.000 0.928 211 K CB 1.346 33.853 32.500 0.012 0.000 1.039 211 K HN 0.858 nan 8.250 nan 0.000 0.470 212 E N 2.560 122.763 120.200 0.005 0.000 2.429 212 E HA 0.664 5.013 4.350 -0.001 0.000 0.276 212 E C -0.620 175.976 176.600 -0.007 0.000 0.953 212 E CA -1.039 55.359 56.400 -0.004 0.000 0.787 212 E CB 1.699 31.394 29.700 -0.009 0.000 1.307 212 E HN 0.479 nan 8.360 nan 0.000 0.458 213 I N -1.826 118.736 120.570 -0.014 0.000 2.686 213 I HA 0.526 4.695 4.170 -0.001 0.000 0.295 213 I C -0.604 175.500 176.117 -0.021 0.000 1.114 213 I CA -1.049 60.242 61.300 -0.014 0.000 1.038 213 I CB 2.291 40.283 38.000 -0.012 0.000 1.238 213 I HN 0.503 nan 8.210 nan 0.000 0.420 214 E N 6.059 126.248 120.200 -0.019 0.000 2.249 214 E HA 0.564 4.913 4.350 -0.001 0.000 0.280 214 E C -1.594 174.992 176.600 -0.023 0.000 1.016 214 E CA -0.462 55.925 56.400 -0.023 0.000 0.830 214 E CB 1.764 31.453 29.700 -0.018 0.000 1.081 214 E HN 0.727 nan 8.360 nan 0.000 0.395 215 I N 2.985 123.538 120.570 -0.029 0.000 2.619 215 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 215 I C -0.405 175.694 176.117 -0.030 0.000 1.100 215 I CA -0.802 60.481 61.300 -0.028 0.000 1.043 215 I CB 2.141 40.123 38.000 -0.031 0.000 1.239 215 I HN 0.391 nan 8.210 nan 0.000 0.420 216 D N 7.753 128.139 120.400 -0.024 0.000 2.373 216 D HA 0.482 5.121 4.640 -0.001 0.000 0.227 216 D C -0.697 175.589 176.300 -0.023 0.000 1.091 216 D CA -0.180 53.806 54.000 -0.023 0.000 0.840 216 D CB 1.073 41.862 40.800 -0.018 0.000 1.060 216 D HN 0.496 nan 8.370 nan 0.000 0.502 217 I N -0.342 120.211 120.570 -0.028 0.000 3.264 217 I HA 0.655 4.824 4.170 -0.001 0.000 0.309 217 I C -0.632 175.471 176.117 -0.023 0.000 1.099 217 I CA -1.022 60.263 61.300 -0.025 0.000 0.989 217 I CB 2.036 40.018 38.000 -0.031 0.000 1.250 217 I HN -0.047 nan 8.210 nan 0.000 0.478 218 E N 1.919 122.109 120.200 -0.018 0.000 2.171 218 E HA 0.449 4.798 4.350 -0.001 0.000 0.271 218 E C -2.141 174.451 176.600 -0.014 0.000 0.916 218 E CA -2.382 54.009 56.400 -0.014 0.000 0.774 218 E CB 1.954 31.648 29.700 -0.010 0.000 1.128 218 E HN 0.349 nan 8.360 nan 0.000 0.403 219 P HA -0.180 nan 4.420 nan 0.000 0.218 219 P C 0.620 177.918 177.300 -0.002 0.000 1.146 219 P CA 1.568 64.661 63.100 -0.012 0.000 0.820 219 P CB 0.181 31.874 31.700 -0.012 0.000 0.778 220 T N -5.547 109.006 114.554 -0.003 0.000 3.169 220 T HA 0.063 4.413 4.350 -0.001 0.000 0.250 220 T C 0.413 175.116 174.700 0.005 0.000 1.111 220 T CA -0.206 61.895 62.100 0.001 0.000 1.010 220 T CB -0.641 68.226 68.868 -0.002 0.000 0.984 220 T HN -0.078 nan 8.240 nan 0.000 0.537 221 D N 2.351 122.753 120.400 0.004 0.000 2.350 221 D HA 0.273 4.912 4.640 -0.001 0.000 0.249 221 D C 0.179 176.490 176.300 0.018 0.000 1.119 221 D CA -0.094 53.910 54.000 0.006 0.000 0.886 221 D CB 1.013 41.812 40.800 -0.001 0.000 1.195 221 D HN 0.331 nan 8.370 nan 0.000 0.437 222 K N 0.846 121.258 120.400 0.020 0.000 2.258 222 K HA 0.100 4.419 4.320 -0.001 0.000 0.264 222 K C 1.204 177.823 176.600 0.033 0.000 1.007 222 K CA -0.633 55.674 56.287 0.033 0.000 0.941 222 K CB 1.134 33.650 32.500 0.027 0.000 0.966 222 K HN 0.101 nan 8.250 nan 0.000 0.480 223 V N 1.883 121.828 119.914 0.052 0.000 2.392 223 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 223 V C 2.210 178.309 176.094 0.009 0.000 1.059 223 V CA 2.063 64.379 62.300 0.027 0.000 1.051 223 V CB -0.575 31.269 31.823 0.034 0.000 0.658 223 V HN 0.794 nan 8.190 nan 0.000 0.455 224 E N 0.670 120.880 120.200 0.016 0.000 2.118 224 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 224 E C 2.223 178.825 176.600 0.003 0.000 0.992 224 E CA 1.571 57.976 56.400 0.009 0.000 0.804 224 E CB -0.275 29.432 29.700 0.013 0.000 0.741 224 E HN 0.452 nan 8.360 nan 0.000 0.458 225 R N -0.324 120.178 120.500 0.004 0.000 2.092 225 R HA 0.044 4.384 4.340 -0.001 0.000 0.231 225 R C 2.353 178.649 176.300 -0.007 0.000 1.119 225 R CA 1.435 57.535 56.100 -0.001 0.000 0.970 225 R CB -0.270 30.030 30.300 0.000 0.000 0.864 225 R HN 0.301 nan 8.270 nan 0.000 0.440 226 I N 0.379 120.943 120.570 -0.011 0.000 2.226 226 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 226 I C 1.915 178.021 176.117 -0.019 0.000 1.100 226 I CA 1.369 62.657 61.300 -0.020 0.000 1.374 226 I CB -0.250 37.731 38.000 -0.031 0.000 1.057 226 I HN 0.126 nan 8.210 nan 0.000 0.413 227 K N 0.772 121.163 120.400 -0.015 0.000 2.097 227 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 227 K C 1.950 178.544 176.600 -0.009 0.000 1.049 227 K CA 1.298 57.577 56.287 -0.012 0.000 0.933 227 K CB -0.106 32.388 32.500 -0.010 0.000 0.717 227 K HN 0.381 nan 8.250 nan 0.000 0.442 228 E N 0.264 120.460 120.200 -0.007 0.000 2.150 228 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 228 E C 2.020 178.616 176.600 -0.007 0.000 0.985 228 E CA 0.661 57.058 56.400 -0.005 0.000 0.814 228 E CB 0.097 29.795 29.700 -0.003 0.000 0.752 228 E HN 0.067 nan 8.360 nan 0.000 0.466 229 R N 0.539 121.034 120.500 -0.009 0.000 2.090 229 R HA -0.077 4.262 4.340 -0.001 0.000 0.228 229 R C 2.043 178.336 176.300 -0.011 0.000 1.110 229 R CA 0.821 56.915 56.100 -0.011 0.000 0.973 229 R CB -0.410 29.881 30.300 -0.014 0.000 0.869 229 R HN -0.001 nan 8.270 nan 0.000 0.440 230 V N 0.804 120.711 119.914 -0.012 0.000 2.427 230 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 230 V C 2.258 178.348 176.094 -0.007 0.000 1.051 230 V CA 2.146 64.439 62.300 -0.011 0.000 1.048 230 V CB -0.503 31.313 31.823 -0.012 0.000 0.666 230 V HN 0.493 nan 8.190 nan 0.000 0.456 231 E N 0.241 120.437 120.200 -0.006 0.000 2.106 231 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 231 E C 2.122 178.720 176.600 -0.004 0.000 0.984 231 E CA 1.461 57.858 56.400 -0.004 0.000 0.806 231 E CB -0.045 29.653 29.700 -0.003 0.000 0.750 231 E HN 0.719 nan 8.360 nan 0.000 0.458 232 E N 0.129 120.326 120.200 -0.005 0.000 2.150 232 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 232 E C 1.944 178.542 176.600 -0.005 0.000 0.985 232 E CA 0.999 57.396 56.400 -0.004 0.000 0.814 232 E CB 0.129 29.826 29.700 -0.005 0.000 0.752 232 E HN 0.187 nan 8.360 nan 0.000 0.466 233 K N -0.058 120.339 120.400 -0.006 0.000 2.284 233 K HA 0.025 4.345 4.320 -0.001 0.000 0.198 233 K C 1.382 177.979 176.600 -0.004 0.000 1.048 233 K CA 0.594 56.878 56.287 -0.005 0.000 0.987 233 K CB 0.503 32.999 32.500 -0.007 0.000 0.800 233 K HN -0.045 nan 8.250 nan 0.000 0.486 234 E N -0.852 119.345 120.200 -0.004 0.000 2.541 234 E HA 0.097 4.446 4.350 -0.001 0.000 0.219 234 E C 0.866 177.465 176.600 -0.002 0.000 0.922 234 E CA 0.507 56.906 56.400 -0.003 0.000 1.095 234 E CB 1.378 31.077 29.700 -0.002 0.000 1.112 234 E HN 0.339 nan 8.360 nan 0.000 0.516 235 G N 2.266 111.065 108.800 -0.002 0.000 2.148 235 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 235 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 235 G C 0.295 175.195 174.900 -0.001 0.000 0.981 235 G CA 0.383 45.482 45.100 -0.001 0.000 0.670 235 G HN 0.252 nan 8.290 nan 0.000 0.528 236 I N 1.778 122.347 120.570 -0.001 0.000 2.325 236 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 236 I C -1.890 174.227 176.117 -0.001 0.000 1.019 236 I CA -2.373 58.927 61.300 -0.001 0.000 1.302 236 I CB 1.307 39.306 38.000 -0.000 0.000 1.401 236 I HN -0.149 nan 8.210 nan 0.000 0.485 237 P HA 0.060 nan 4.420 nan 0.000 0.266 237 P C -2.078 175.222 177.300 -0.001 0.000 1.195 237 P CA -0.919 62.181 63.100 -0.000 0.000 0.768 237 P CB 0.175 31.875 31.700 0.000 0.000 0.838 238 P HA -0.227 nan 4.420 nan 0.000 0.216 238 P C 1.555 178.855 177.300 -0.000 0.000 1.150 238 P CA 1.504 64.604 63.100 -0.001 0.000 0.837 238 P CB -0.309 31.390 31.700 -0.001 0.000 0.786 239 Q N -0.683 119.117 119.800 0.001 0.000 2.364 239 Q HA -0.174 4.166 4.340 -0.001 0.000 0.209 239 Q C 1.256 177.257 176.000 0.002 0.000 0.977 239 Q CA 1.334 57.139 55.803 0.002 0.000 0.885 239 Q CB -0.826 27.914 28.738 0.003 0.000 0.941 239 Q HN 0.350 nan 8.270 nan 0.000 0.464 240 Q N 0.564 120.364 119.800 0.001 0.000 2.319 240 Q HA 0.189 4.529 4.340 -0.001 0.000 0.202 240 Q C 0.013 176.013 176.000 0.001 0.000 0.896 240 Q CA 0.262 56.065 55.803 0.001 0.000 0.942 240 Q CB 0.604 29.343 28.738 0.001 0.000 1.083 240 Q HN 0.570 nan 8.270 nan 0.000 0.510 241 Q N 0.949 120.749 119.800 -0.001 0.000 2.230 241 Q HA 0.456 4.795 4.340 -0.001 0.000 0.253 241 Q C -0.440 175.557 176.000 -0.004 0.000 0.919 241 Q CA -0.273 55.529 55.803 -0.002 0.000 0.908 241 Q CB 1.758 30.493 28.738 -0.005 0.000 1.245 241 Q HN -0.049 nan 8.270 nan 0.000 0.437 242 R N 2.925 123.423 120.500 -0.002 0.000 2.451 242 R HA 0.420 4.760 4.340 -0.001 0.000 0.307 242 R C -1.595 174.702 176.300 -0.005 0.000 0.965 242 R CA -0.348 55.749 56.100 -0.006 0.000 0.865 242 R CB 0.681 30.981 30.300 -0.001 0.000 1.174 242 R HN 0.591 nan 8.270 nan 0.000 0.455 243 L N 6.284 127.491 121.223 -0.026 0.000 2.295 243 L HA 0.542 4.881 4.340 -0.001 0.000 0.285 243 L C -0.387 176.460 176.870 -0.038 0.000 1.035 243 L CA -0.779 54.043 54.840 -0.030 0.000 0.806 243 L CB 1.712 43.733 42.059 -0.064 0.000 1.214 243 L HN 0.576 nan 8.230 nan 0.000 0.426 244 I N 3.303 123.890 120.570 0.028 0.000 2.466 244 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 244 I C -1.358 174.846 176.117 0.145 0.000 1.026 244 I CA -0.728 60.605 61.300 0.055 0.000 1.078 244 I CB 2.000 40.048 38.000 0.081 0.000 1.249 244 I HN 0.420 nan 8.210 nan 0.000 0.429 245 Y N 4.917 125.190 120.300 -0.046 0.000 2.373 245 Y HA 0.320 4.869 4.550 -0.002 0.000 0.336 245 Y C 0.618 176.542 175.900 0.039 0.000 0.979 245 Y CA -0.930 57.164 58.100 -0.009 0.000 1.080 245 Y CB 1.813 40.244 38.460 -0.049 0.000 1.190 245 Y HN 0.668 nan 8.280 nan 0.000 0.446 246 S N 3.774 119.138 115.700 -0.559 0.000 3.587 246 S HA -0.195 4.274 4.470 -0.001 0.000 0.337 246 S C 1.128 175.641 174.600 -0.145 0.000 1.119 246 S CA 1.543 59.494 58.200 -0.415 0.000 0.976 246 S CB -1.754 61.144 63.200 -0.504 0.000 0.922 246 S HN 2.164 nan 8.310 nan 0.000 0.503 247 G N -0.129 108.631 108.800 -0.067 0.000 2.184 247 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.264 247 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.264 247 G C -0.178 174.723 174.900 0.001 0.000 0.975 247 G CA 0.779 45.864 45.100 -0.025 0.000 0.642 247 G HN 0.680 nan 8.290 nan 0.000 0.536 248 K N 0.963 121.374 120.400 0.018 0.000 2.227 248 K HA 0.420 4.739 4.320 -0.001 0.000 0.280 248 K C 0.318 176.913 176.600 -0.008 0.000 1.041 248 K CA -0.394 55.925 56.287 0.054 0.000 0.905 248 K CB 1.060 33.663 32.500 0.170 0.000 1.068 248 K HN 0.356 nan 8.250 nan 0.000 0.470 249 Q N 3.320 123.121 119.800 0.001 0.000 2.296 249 Q HA 0.117 4.457 4.340 -0.001 0.000 0.263 249 Q C -0.378 175.567 176.000 -0.091 0.000 1.026 249 Q CA 0.116 55.898 55.803 -0.035 0.000 0.912 249 Q CB 0.608 29.346 28.738 -0.000 0.000 1.198 249 Q HN 0.358 nan 8.270 nan 0.000 0.407 250 M N 2.708 122.159 119.600 -0.249 0.000 2.217 250 M HA 0.057 4.537 4.480 -0.001 0.000 0.352 250 M C 0.338 176.580 176.300 -0.096 0.000 1.376 250 M CA -0.066 54.963 55.300 -0.452 0.000 1.107 250 M CB 0.243 32.468 32.600 -0.626 0.000 1.723 250 M HN 0.449 nan 8.290 nan 0.000 0.461 251 N N 2.555 121.325 118.700 0.116 0.000 2.497 251 N HA -0.001 4.739 4.740 -0.001 0.000 0.271 251 N C 0.004 175.580 175.510 0.110 0.000 1.142 251 N CA -0.072 53.058 53.050 0.133 0.000 0.965 251 N CB 0.937 39.536 38.487 0.186 0.000 1.077 251 N HN 0.596 nan 8.380 nan 0.000 0.462 252 D N 2.070 122.506 120.400 0.060 0.000 2.182 252 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 252 D C 0.857 177.190 176.300 0.055 0.000 0.986 252 D CA 1.279 55.306 54.000 0.045 0.000 0.847 252 D CB 0.351 41.167 40.800 0.027 0.000 0.942 252 D HN 0.620 nan 8.370 nan 0.000 0.467 253 E N 0.427 120.664 120.200 0.061 0.000 2.371 253 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 253 E C 0.639 177.275 176.600 0.060 0.000 1.012 253 E CA 0.324 56.754 56.400 0.050 0.000 0.860 253 E CB 0.332 30.055 29.700 0.038 0.000 0.811 253 E HN 0.368 nan 8.360 nan 0.000 0.502 254 K N 0.674 121.136 120.400 0.103 0.000 2.127 254 K HA 0.223 4.542 4.320 -0.001 0.000 0.240 254 K C 0.623 177.297 176.600 0.123 0.000 1.024 254 K CA -0.160 56.186 56.287 0.099 0.000 0.918 254 K CB 0.782 33.352 32.500 0.117 0.000 1.108 254 K HN -0.019 nan 8.250 nan 0.000 0.485 255 T N -2.859 111.747 114.554 0.085 0.000 2.948 255 T HA 0.400 4.750 4.350 -0.001 0.000 0.285 255 T C 1.131 175.919 174.700 0.146 0.000 1.019 255 T CA -0.548 61.602 62.100 0.083 0.000 1.013 255 T CB 1.625 70.511 68.868 0.030 0.000 1.117 255 T HN 0.511 nan 8.240 nan 0.000 0.533 256 A N 0.874 123.754 122.820 0.100 0.000 1.908 256 A HA 0.154 4.474 4.320 -0.001 0.000 0.218 256 A C 2.606 180.241 177.584 0.084 0.000 1.181 256 A CA 1.967 54.061 52.037 0.095 0.000 0.627 256 A CB -1.590 17.411 19.000 0.001 0.000 0.818 256 A HN 1.293 nan 8.150 nan 0.000 0.445 257 A N 0.113 122.952 122.820 0.033 0.000 1.940 257 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 257 A C 1.680 179.258 177.584 -0.010 0.000 1.176 257 A CA 1.936 53.979 52.037 0.010 0.000 0.631 257 A CB -0.636 18.362 19.000 -0.004 0.000 0.814 257 A HN 0.477 nan 8.150 nan 0.000 0.446 258 D N -1.483 118.882 120.400 -0.058 0.000 2.221 258 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 258 D C 0.768 176.869 176.300 -0.331 0.000 0.982 258 D CA 1.204 55.073 54.000 -0.218 0.000 0.857 258 D CB -0.275 40.321 40.800 -0.339 0.000 0.934 258 D HN 0.679 nan 8.370 nan 0.000 0.475 259 Y N 0.073 120.404 120.300 0.052 0.000 2.485 259 Y HA 0.195 4.746 4.550 0.002 0.000 0.260 259 Y C 0.446 176.452 175.900 0.177 0.000 1.173 259 Y CA -0.300 57.873 58.100 0.122 0.000 1.252 259 Y CB 0.119 38.668 38.460 0.147 0.000 1.123 259 Y HN -0.237 nan 8.280 nan 0.000 0.524 260 K N 0.331 120.833 120.400 0.170 0.000 3.071 260 K HA -0.224 4.095 4.320 -0.001 0.000 0.265 260 K C -0.485 176.197 176.600 0.137 0.000 1.060 260 K CA 0.427 56.804 56.287 0.149 0.000 0.767 260 K CB -1.969 30.631 32.500 0.165 0.000 1.241 260 K HN 0.376 nan 8.250 nan 0.000 0.486 261 I N 1.753 122.297 120.570 -0.043 0.000 2.496 261 I HA 0.096 4.266 4.170 -0.001 0.000 0.285 261 I C 0.898 176.923 176.117 -0.154 0.000 1.080 261 I CA -0.066 61.023 61.300 -0.350 0.000 1.404 261 I CB 0.381 38.128 38.000 -0.422 0.000 1.403 261 I HN 0.101 nan 8.210 nan 0.000 0.539 262 L N 4.757 125.903 121.223 -0.129 0.000 2.211 262 L HA 0.641 4.980 4.340 -0.001 0.000 0.259 262 L C 0.707 177.543 176.870 -0.058 0.000 1.031 262 L CA -1.110 53.700 54.840 -0.050 0.000 0.877 262 L CB 0.947 43.012 42.059 0.009 0.000 1.457 262 L HN 0.558 nan 8.230 nan 0.000 0.466 263 G N -0.988 107.794 108.800 -0.029 0.000 2.365 263 G HA2 0.384 4.344 3.960 -0.001 0.000 0.249 263 G HA3 0.384 4.344 3.960 -0.001 0.000 0.249 263 G C 0.829 175.718 174.900 -0.018 0.000 1.288 263 G CA 0.598 45.681 45.100 -0.027 0.000 0.887 263 G HN 1.050 nan 8.290 nan 0.000 0.524 264 G N 1.249 110.034 108.800 -0.024 0.000 2.176 264 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.253 264 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.253 264 G C 0.761 175.657 174.900 -0.007 0.000 0.979 264 G CA 0.392 45.485 45.100 -0.012 0.000 0.641 264 G HN 1.079 nan 8.290 nan 0.000 0.530 265 S N -0.278 115.405 115.700 -0.029 0.000 2.562 265 S HA 0.437 4.906 4.470 -0.001 0.000 0.281 265 S C 0.543 175.120 174.600 -0.037 0.000 1.333 265 S CA 0.001 58.190 58.200 -0.018 0.000 1.052 265 S CB 1.799 64.862 63.200 -0.228 0.000 0.884 265 S HN 0.688 nan 8.310 nan 0.000 0.506 266 V N 5.456 125.388 119.914 0.031 0.000 2.347 266 V HA 0.338 4.457 4.120 -0.001 0.000 0.280 266 V C -0.112 175.925 176.094 -0.095 0.000 1.021 266 V CA -0.516 61.739 62.300 -0.076 0.000 0.847 266 V CB 0.814 32.559 31.823 -0.130 0.000 0.990 266 V HN 0.662 nan 8.190 nan 0.000 0.444 267 L N 5.066 126.206 121.223 -0.139 0.000 2.295 267 L HA 0.541 4.880 4.340 -0.001 0.000 0.285 267 L C -0.067 176.698 176.870 -0.176 0.000 1.035 267 L CA -0.668 54.117 54.840 -0.092 0.000 0.806 267 L CB 0.921 42.932 42.059 -0.080 0.000 1.214 267 L HN 0.579 nan 8.230 nan 0.000 0.426 268 H N 3.919 123.015 119.070 0.044 0.000 2.620 268 H HA 0.256 4.811 4.556 -0.002 0.000 0.313 268 H C -0.566 174.763 175.328 0.002 0.000 1.075 268 H CA -0.525 55.534 56.048 0.018 0.000 1.397 268 H CB 2.278 32.048 29.762 0.014 0.000 1.446 268 H HN 0.266 nan 8.280 nan 0.000 0.493 269 L N 5.630 126.916 121.223 0.106 0.000 2.287 269 L HA 0.332 4.671 4.340 -0.001 0.000 0.287 269 L C -0.535 176.366 176.870 0.052 0.000 1.022 269 L CA -0.628 54.243 54.840 0.053 0.000 0.814 269 L CB 0.796 42.870 42.059 0.024 0.000 1.217 269 L HN 0.393 nan 8.230 nan 0.000 0.420 270 V N 2.963 122.897 119.914 0.034 0.000 2.962 270 V HA 0.570 4.690 4.120 -0.001 0.000 0.313 270 V C -0.246 175.854 176.094 0.011 0.000 1.099 270 V CA -1.083 61.230 62.300 0.020 0.000 0.971 270 V CB 1.803 33.633 31.823 0.013 0.000 1.028 270 V HN 0.685 nan 8.190 nan 0.000 0.430 271 L N 2.954 124.181 121.223 0.007 0.000 2.416 271 L HA 0.625 4.964 4.340 -0.001 0.000 0.272 271 L C 0.652 177.524 176.870 0.002 0.000 1.161 271 L CA 0.259 55.101 54.840 0.004 0.000 0.845 271 L CB 1.376 43.436 42.059 0.003 0.000 1.119 271 L HN 1.031 nan 8.230 nan 0.000 0.464 272 A N 5.857 128.679 122.820 0.002 0.000 3.030 272 A HA 0.478 4.797 4.320 -0.001 0.000 0.335 272 A C -0.132 177.453 177.584 0.002 0.000 1.089 272 A CA -0.580 51.458 52.037 0.001 0.000 0.807 272 A CB 0.167 19.168 19.000 0.001 0.000 1.099 272 A HN 0.609 nan 8.150 nan 0.000 0.474 273 L N 0.000 121.224 121.223 0.001 0.000 2.949 273 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 273 L CA 0.000 54.841 54.840 0.001 0.000 0.813 273 L CB 0.000 42.060 42.059 0.001 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502