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 2i4x_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLM TQIGMTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.314 177.300 0.024 0.000 1.155 201 P CA 0.000 63.122 63.100 0.036 0.000 0.800 201 P CB 0.000 31.727 31.700 0.045 0.000 0.726 202 Q N 0.736 120.553 119.800 0.028 0.000 2.337 202 Q HA 0.723 5.061 4.340 -0.003 0.000 0.270 202 Q C -1.480 174.541 176.000 0.035 0.000 1.043 202 Q CA -0.654 55.166 55.803 0.028 0.000 0.794 202 Q CB 1.412 30.171 28.738 0.035 0.000 1.281 202 Q HN 0.421 nan 8.270 nan 0.000 0.446 203 I N 3.777 124.364 120.570 0.028 0.000 2.382 203 I HA 0.267 4.435 4.170 -0.003 0.000 0.286 203 I C 0.477 176.613 176.117 0.032 0.000 1.002 203 I CA -0.735 60.584 61.300 0.032 0.000 1.135 203 I CB 1.767 39.776 38.000 0.015 0.000 1.288 203 I HN 0.708 nan 8.210 nan 0.000 0.448 204 T N 3.476 118.072 114.554 0.069 0.000 2.766 204 T HA 0.401 4.749 4.350 -0.003 0.000 0.295 204 T C 0.565 175.251 174.700 -0.024 0.000 1.024 204 T CA -0.446 61.694 62.100 0.066 0.000 1.018 204 T CB 1.185 70.219 68.868 0.278 0.000 1.002 204 T HN 0.496 nan 8.240 nan 0.000 0.532 205 L N -0.428 120.662 121.223 -0.221 0.000 2.910 205 L HA 0.320 4.658 4.340 -0.003 0.000 0.252 205 L C 1.264 177.961 176.870 -0.290 0.000 1.195 205 L CA -0.554 54.140 54.840 -0.245 0.000 1.003 205 L CB -0.224 41.671 42.059 -0.273 0.000 1.328 205 L HN 0.755 nan 8.230 nan 0.000 0.540 206 W N 0.356 121.655 121.300 -0.002 0.000 2.374 206 W HA -0.086 4.573 4.660 -0.002 0.000 0.288 206 W C 1.356 177.872 176.519 -0.004 0.000 1.218 206 W CA 0.440 57.783 57.345 -0.003 0.000 1.245 206 W CB 0.099 29.559 29.460 -0.001 0.000 1.126 206 W HN 0.151 nan 8.180 nan 0.000 0.545 207 Q N -0.260 119.644 119.800 0.172 0.000 2.445 207 Q HA 0.352 4.691 4.340 -0.003 0.000 0.281 207 Q C -0.246 175.779 176.000 0.041 0.000 1.101 207 Q CA -1.155 54.707 55.803 0.098 0.000 0.833 207 Q CB 0.936 29.733 28.738 0.097 0.000 1.416 207 Q HN 0.001 nan 8.270 nan 0.000 0.451 208 R N 2.211 122.726 120.500 0.025 0.000 2.522 208 R HA 0.084 4.422 4.340 -0.003 0.000 0.284 208 R C -1.763 174.541 176.300 0.008 0.000 1.032 208 R CA -0.948 55.155 56.100 0.005 0.000 1.049 208 R CB -0.021 30.281 30.300 0.003 0.000 0.956 208 R HN 0.244 nan 8.270 nan 0.000 0.422 209 P HA 0.023 nan 4.420 nan 0.000 0.235 209 P C -0.649 176.651 177.300 0.000 0.000 1.765 209 P CA 0.263 63.362 63.100 -0.001 0.000 1.034 209 P CB 0.023 31.715 31.700 -0.013 0.000 1.984 210 L N 2.622 123.848 121.223 0.006 0.000 2.290 210 L HA 0.357 4.695 4.340 -0.003 0.000 0.284 210 L C 0.939 177.814 176.870 0.008 0.000 1.078 210 L CA -0.635 54.208 54.840 0.005 0.000 0.815 210 L CB 1.271 43.334 42.059 0.007 0.000 1.162 210 L HN 0.101 nan 8.230 nan 0.000 0.435 211 V N -0.379 119.539 119.914 0.006 0.000 3.074 211 V HA 0.598 4.716 4.120 -0.003 0.000 0.314 211 V C -0.071 176.029 176.094 0.010 0.000 1.117 211 V CA -0.648 61.658 62.300 0.011 0.000 1.014 211 V CB 1.948 33.777 31.823 0.011 0.000 1.057 211 V HN 0.609 nan 8.190 nan 0.000 0.438 212 T N 4.330 118.892 114.554 0.014 0.000 2.771 212 T HA 0.667 5.015 4.350 -0.003 0.000 0.291 212 T C -0.012 174.697 174.700 0.015 0.000 0.954 212 T CA 0.073 62.181 62.100 0.012 0.000 1.045 212 T CB 0.320 69.196 68.868 0.013 0.000 0.917 212 T HN 0.891 nan 8.240 nan 0.000 0.484 213 I N 0.087 120.662 120.570 0.009 0.000 2.797 213 I HA 0.779 4.948 4.170 -0.003 0.000 0.307 213 I C -0.552 175.567 176.117 0.004 0.000 1.033 213 I CA -1.251 60.054 61.300 0.009 0.000 1.071 213 I CB 2.097 40.100 38.000 0.004 0.000 1.255 213 I HN 0.341 nan 8.210 nan 0.000 0.445 214 K N 4.831 125.234 120.400 0.004 0.000 2.426 214 K HA 0.701 5.020 4.320 -0.003 0.000 0.254 214 K C -1.867 174.728 176.600 -0.007 0.000 0.936 214 K CA -0.678 55.608 56.287 -0.002 0.000 0.801 214 K CB 2.220 34.720 32.500 0.000 0.000 1.139 214 K HN 0.836 nan 8.250 nan 0.000 0.424 215 I N 2.667 123.227 120.570 -0.017 0.000 2.644 215 I HA 0.360 4.528 4.170 -0.003 0.000 0.291 215 I C 0.306 176.402 176.117 -0.036 0.000 1.180 215 I CA 0.133 61.416 61.300 -0.027 0.000 1.040 215 I CB 1.845 39.824 38.000 -0.035 0.000 1.255 215 I HN 0.881 nan 8.210 nan 0.000 0.422 216 G N 4.392 113.169 108.800 -0.038 0.000 2.179 216 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.257 216 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.257 216 G C 1.058 175.941 174.900 -0.027 0.000 1.010 216 G CA 0.449 45.525 45.100 -0.040 0.000 0.736 216 G HN 2.112 nan 8.290 nan 0.000 0.513 217 G N -2.072 106.716 108.800 -0.020 0.000 2.159 217 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.256 217 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.256 217 G C 0.144 175.036 174.900 -0.014 0.000 0.977 217 G CA 1.268 46.360 45.100 -0.014 0.000 0.652 217 G HN 1.519 nan 8.290 nan 0.000 0.531 218 Q N -0.445 119.345 119.800 -0.017 0.000 2.345 218 Q HA 0.779 5.117 4.340 -0.003 0.000 0.268 218 Q C 0.041 176.034 176.000 -0.013 0.000 1.054 218 Q CA -0.938 54.856 55.803 -0.015 0.000 0.835 218 Q CB 2.056 30.783 28.738 -0.019 0.000 1.339 218 Q HN 0.286 nan 8.270 nan 0.000 0.447 219 L N 1.724 122.942 121.223 -0.009 0.000 2.326 219 L HA 0.527 4.865 4.340 -0.003 0.000 0.278 219 L C -0.150 176.715 176.870 -0.008 0.000 1.092 219 L CA -0.300 54.536 54.840 -0.006 0.000 0.810 219 L CB 0.705 42.763 42.059 -0.003 0.000 1.153 219 L HN 0.512 nan 8.230 nan 0.000 0.439 220 K N 1.769 122.165 120.400 -0.007 0.000 2.509 220 K HA 0.443 4.761 4.320 -0.003 0.000 0.266 220 K C -1.277 175.321 176.600 -0.004 0.000 0.987 220 K CA -0.999 55.284 56.287 -0.008 0.000 0.868 220 K CB 2.367 34.859 32.500 -0.013 0.000 1.421 220 K HN 0.341 nan 8.250 nan 0.000 0.444 221 E N 0.982 121.179 120.200 -0.004 0.000 2.175 221 E HA 0.540 4.888 4.350 -0.003 0.000 0.278 221 E C -1.181 175.417 176.600 -0.004 0.000 0.969 221 E CA -0.431 55.968 56.400 -0.002 0.000 0.796 221 E CB 1.903 31.602 29.700 -0.001 0.000 1.104 221 E HN 0.649 nan 8.360 nan 0.000 0.395 222 A N 2.933 125.751 122.820 -0.003 0.000 2.498 222 A HA 0.572 4.891 4.320 -0.003 0.000 0.298 222 A C -1.364 176.217 177.584 -0.005 0.000 1.075 222 A CA -0.743 51.291 52.037 -0.005 0.000 0.714 222 A CB 1.230 20.227 19.000 -0.005 0.000 1.299 222 A HN 0.452 nan 8.150 nan 0.000 0.407 223 L N 1.970 123.189 121.223 -0.008 0.000 2.264 223 L HA 0.535 4.874 4.340 -0.003 0.000 0.289 223 L C -0.714 176.148 176.870 -0.013 0.000 1.044 223 L CA -0.249 54.585 54.840 -0.010 0.000 0.807 223 L CB 0.625 42.677 42.059 -0.012 0.000 1.192 223 L HN 0.600 nan 8.230 nan 0.000 0.425 224 L N 5.171 126.386 121.223 -0.014 0.000 2.530 224 L HA 0.197 4.535 4.340 -0.003 0.000 0.273 224 L C -0.291 176.566 176.870 -0.022 0.000 1.141 224 L CA 0.201 55.030 54.840 -0.018 0.000 0.905 224 L CB 0.035 42.082 42.059 -0.020 0.000 1.202 224 L HN 0.612 nan 8.230 nan 0.000 0.473 225 D N 2.025 122.413 120.400 -0.021 0.000 2.446 225 D HA 0.109 4.748 4.640 -0.003 0.000 0.251 225 D C 1.139 177.425 176.300 -0.024 0.000 1.137 225 D CA -0.372 53.614 54.000 -0.024 0.000 0.890 225 D CB 1.419 42.206 40.800 -0.022 0.000 1.071 225 D HN 0.573 nan 8.370 nan 0.000 0.528 226 T N -0.348 114.190 114.554 -0.028 0.000 3.072 226 T HA 0.052 4.400 4.350 -0.003 0.000 0.266 226 T C 1.628 176.312 174.700 -0.026 0.000 1.127 226 T CA 0.544 62.628 62.100 -0.026 0.000 1.107 226 T CB 0.153 69.004 68.868 -0.029 0.000 0.910 226 T HN 0.285 nan 8.240 nan 0.000 0.513 227 G N 0.521 109.303 108.800 -0.030 0.000 3.042 227 G HA2 0.522 4.481 3.960 -0.003 0.000 0.212 227 G HA3 0.522 4.481 3.960 -0.003 0.000 0.212 227 G C 0.380 175.263 174.900 -0.027 0.000 1.166 227 G CA 0.005 45.086 45.100 -0.031 0.000 0.767 227 G HN 0.795 nan 8.290 nan 0.000 0.546 228 A N 0.342 123.149 122.820 -0.022 0.000 2.287 228 A HA 0.554 4.872 4.320 -0.003 0.000 0.317 228 A C 0.574 178.152 177.584 -0.010 0.000 1.220 228 A CA -0.505 51.522 52.037 -0.017 0.000 0.835 228 A CB 1.011 20.001 19.000 -0.016 0.000 1.180 228 A HN 0.023 nan 8.150 nan 0.000 0.500 229 D N 0.899 121.296 120.400 -0.005 0.000 2.117 229 D HA -0.046 4.592 4.640 -0.003 0.000 0.198 229 D C 0.037 176.342 176.300 0.007 0.000 0.982 229 D CA 1.542 55.543 54.000 0.002 0.000 0.828 229 D CB 0.235 41.040 40.800 0.008 0.000 0.967 229 D HN 0.632 nan 8.370 nan 0.000 0.464 230 D N -0.469 119.936 120.400 0.009 0.000 2.392 230 D HA 0.252 4.890 4.640 -0.003 0.000 0.246 230 D C -0.318 175.988 176.300 0.011 0.000 1.013 230 D CA -0.307 53.702 54.000 0.015 0.000 0.993 230 D CB 1.319 42.133 40.800 0.023 0.000 1.219 230 D HN -0.262 nan 8.370 nan 0.000 0.538 231 T N 0.604 115.167 114.554 0.016 0.000 2.733 231 T HA 0.401 4.750 4.350 -0.003 0.000 0.294 231 T C -0.108 174.601 174.700 0.016 0.000 0.956 231 T CA -0.501 61.606 62.100 0.013 0.000 0.987 231 T CB 0.620 69.497 68.868 0.015 0.000 0.920 231 T HN 0.036 nan 8.240 nan 0.000 0.470 232 V N 5.913 125.831 119.914 0.007 0.000 2.409 232 V HA 0.516 4.635 4.120 -0.003 0.000 0.291 232 V C -0.188 175.904 176.094 -0.004 0.000 1.020 232 V CA -0.865 61.438 62.300 0.005 0.000 0.848 232 V CB 1.237 33.060 31.823 -0.000 0.000 0.990 232 V HN 0.728 nan 8.190 nan 0.000 0.430 233 L N 3.120 124.340 121.223 -0.006 0.000 2.330 233 L HA 0.610 4.948 4.340 -0.003 0.000 0.271 233 L C 0.397 177.253 176.870 -0.023 0.000 1.013 233 L CA -0.848 53.982 54.840 -0.017 0.000 0.816 233 L CB 2.039 44.084 42.059 -0.023 0.000 1.287 233 L HN 0.581 nan 8.230 nan 0.000 0.435 234 E N 0.418 120.603 120.200 -0.026 0.000 2.425 234 E HA -0.004 4.344 4.350 -0.003 0.000 0.258 234 E C -0.435 176.142 176.600 -0.038 0.000 1.151 234 E CA -0.374 56.010 56.400 -0.028 0.000 0.958 234 E CB 0.410 30.095 29.700 -0.024 0.000 0.968 234 E HN 0.342 nan 8.360 nan 0.000 0.451 235 E N 1.890 122.067 120.200 -0.039 0.000 2.652 235 E HA -0.031 4.317 4.350 -0.003 0.000 0.255 235 E C -0.702 175.867 176.600 -0.051 0.000 0.952 235 E CA 0.855 57.227 56.400 -0.047 0.000 0.947 235 E CB -0.007 29.670 29.700 -0.040 0.000 0.912 235 E HN 0.459 nan 8.360 nan 0.000 0.489 236 M N 1.005 120.565 119.600 -0.067 0.000 2.833 236 M HA 0.452 4.930 4.480 -0.003 0.000 0.270 236 M C -1.226 175.011 176.300 -0.105 0.000 1.209 236 M CA -0.839 54.415 55.300 -0.077 0.000 0.826 236 M CB 1.554 34.103 32.600 -0.084 0.000 1.657 236 M HN 0.092 nan 8.290 nan 0.000 0.492 237 S N 1.730 117.370 115.700 -0.100 0.000 2.457 237 S HA 0.796 5.264 4.470 -0.003 0.000 0.289 237 S C -0.774 173.713 174.600 -0.188 0.000 1.163 237 S CA -0.696 57.439 58.200 -0.109 0.000 1.078 237 S CB 0.574 63.743 63.200 -0.052 0.000 0.987 237 S HN 0.499 nan 8.310 nan 0.000 0.482 238 L N 4.297 125.332 121.223 -0.313 0.000 2.388 238 L HA 0.580 4.918 4.340 -0.003 0.000 0.264 238 L C -2.023 174.715 176.870 -0.219 0.000 0.998 238 L CA -2.170 52.406 54.840 -0.441 0.000 0.817 238 L CB 2.048 43.491 42.059 -1.027 0.000 1.338 238 L HN 0.427 nan 8.230 nan 0.000 0.414 239 P HA 0.298 nan 4.420 nan 0.000 0.272 239 P C 0.157 177.571 177.300 0.189 0.000 1.240 239 P CA 0.314 63.447 63.100 0.054 0.000 0.791 239 P CB 0.928 32.646 31.700 0.029 0.000 0.978 240 G N 1.107 110.014 108.800 0.178 0.000 2.645 240 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.239 240 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.239 240 G C -0.607 174.443 174.900 0.250 0.000 1.331 240 G CA -0.521 44.693 45.100 0.190 0.000 0.890 240 G HN 0.784 nan 8.290 nan 0.000 0.572 241 R N -0.099 120.494 120.500 0.154 0.000 2.500 241 R HA 0.571 4.909 4.340 -0.003 0.000 0.277 241 R C 0.271 176.586 176.300 0.025 0.000 1.026 241 R CA -0.132 55.999 56.100 0.052 0.000 1.058 241 R CB 1.103 31.369 30.300 -0.056 0.000 1.078 241 R HN 0.729 nan 8.270 nan 0.000 0.509 242 W N 1.105 122.252 121.300 -0.256 0.000 2.781 242 W HA 0.571 5.229 4.660 -0.004 0.000 0.345 242 W C -1.238 175.126 176.519 -0.258 0.000 1.085 242 W CA -1.058 55.999 57.345 -0.481 0.000 1.198 242 W CB 0.687 29.555 29.460 -0.987 0.000 1.423 242 W HN 0.298 nan 8.180 nan 0.000 0.532 243 K N 2.627 123.057 120.400 0.050 0.000 2.208 243 K HA 0.481 4.799 4.320 -0.003 0.000 0.247 243 K C -2.354 174.377 176.600 0.219 0.000 0.953 243 K CA -1.705 54.582 56.287 -0.001 0.000 0.837 243 K CB 2.296 34.790 32.500 -0.010 0.000 1.131 243 K HN 0.125 nan 8.250 nan 0.000 0.431 244 P HA 0.208 nan 4.420 nan 0.000 0.282 244 P C -1.496 175.878 177.300 0.122 0.000 1.249 244 P CA -0.414 62.822 63.100 0.227 0.000 0.806 244 P CB 1.192 32.981 31.700 0.148 0.000 0.984 245 K N 2.247 122.716 120.400 0.114 0.000 2.523 245 K HA 0.554 4.872 4.320 -0.003 0.000 0.257 245 K C -1.402 175.245 176.600 0.078 0.000 0.932 245 K CA -0.921 55.413 56.287 0.078 0.000 0.812 245 K CB 1.724 34.266 32.500 0.070 0.000 1.326 245 K HN 0.289 nan 8.250 nan 0.000 0.433 246 M N 6.433 126.079 119.600 0.077 0.000 2.072 246 M HA 0.438 4.916 4.480 -0.003 0.000 0.331 246 M C -1.170 175.240 176.300 0.183 0.000 1.004 246 M CA -0.747 54.618 55.300 0.108 0.000 0.952 246 M CB 0.718 33.339 32.600 0.035 0.000 1.511 246 M HN 0.529 nan 8.290 nan 0.000 0.422 247 I N 1.593 122.286 120.570 0.205 0.000 2.603 247 I HA 0.983 5.151 4.170 -0.003 0.000 0.300 247 I C 0.122 176.332 176.117 0.156 0.000 1.017 247 I CA -0.955 60.451 61.300 0.176 0.000 1.098 247 I CB 1.932 39.977 38.000 0.075 0.000 1.279 247 I HN 0.669 nan 8.210 nan 0.000 0.437 248 G N 2.457 111.237 108.800 -0.034 0.000 2.451 248 G HA2 0.711 4.670 3.960 -0.003 0.000 0.303 248 G HA3 0.711 4.670 3.960 -0.003 0.000 0.303 248 G C -0.429 174.300 174.900 -0.285 0.000 1.166 248 G CA -0.431 44.362 45.100 -0.513 0.000 0.884 248 G HN 1.098 nan 8.290 nan 0.000 0.514 249 G N -0.833 107.778 108.800 -0.314 0.000 2.827 249 G HA2 0.413 4.371 3.960 -0.003 0.000 0.296 249 G HA3 0.413 4.371 3.960 -0.003 0.000 0.296 249 G C 0.667 175.463 174.900 -0.174 0.000 1.362 249 G CA -0.523 44.471 45.100 -0.176 0.000 0.809 249 G HN 0.637 nan 8.290 nan 0.000 0.522 250 I N -0.025 120.477 120.570 -0.112 0.000 2.493 250 I HA 0.032 4.201 4.170 -0.003 0.000 0.254 250 I C 2.105 178.169 176.117 -0.088 0.000 1.160 250 I CA 1.712 62.956 61.300 -0.093 0.000 1.445 250 I CB 0.141 38.102 38.000 -0.064 0.000 1.086 250 I HN 0.518 nan 8.210 nan 0.000 0.433 251 G N -0.119 108.631 108.800 -0.084 0.000 3.088 251 G HA2 0.478 4.437 3.960 -0.003 0.000 0.217 251 G HA3 0.478 4.437 3.960 -0.003 0.000 0.217 251 G C 0.505 175.364 174.900 -0.067 0.000 1.159 251 G CA 0.483 45.546 45.100 -0.061 0.000 0.760 251 G HN 0.646 nan 8.290 nan 0.000 0.550 252 G N -0.900 107.820 108.800 -0.134 0.000 2.334 252 G HA2 0.186 4.145 3.960 -0.003 0.000 0.315 252 G HA3 0.186 4.145 3.960 -0.003 0.000 0.315 252 G C -0.985 173.781 174.900 -0.222 0.000 1.284 252 G CA -1.185 43.824 45.100 -0.152 0.000 0.985 252 G HN 0.123 nan 8.290 nan 0.000 0.504 253 F N 0.555 120.505 119.950 0.000 0.000 2.371 253 F HA 0.768 5.294 4.527 -0.001 0.000 0.329 253 F C 1.217 177.018 175.800 0.002 0.000 1.107 253 F CA 0.178 58.179 58.000 0.002 0.000 1.137 253 F CB 1.429 40.432 39.000 0.004 0.000 1.214 253 F HN 0.615 nan 8.300 nan 0.000 0.536 254 I N -1.113 119.577 120.570 0.200 0.000 2.894 254 I HA 0.550 4.718 4.170 -0.003 0.000 0.302 254 I C -1.301 174.878 176.117 0.102 0.000 1.188 254 I CA -1.248 60.118 61.300 0.110 0.000 1.014 254 I CB 2.132 40.163 38.000 0.052 0.000 1.242 254 I HN 0.188 nan 8.210 nan 0.000 0.430 255 K N 3.556 123.996 120.400 0.067 0.000 2.156 255 K HA 0.692 5.010 4.320 -0.003 0.000 0.271 255 K C -0.654 175.957 176.600 0.019 0.000 0.995 255 K CA -0.426 55.894 56.287 0.055 0.000 0.890 255 K CB 2.072 34.605 32.500 0.056 0.000 1.073 255 K HN 0.672 nan 8.250 nan 0.000 0.454 256 V N 0.067 119.990 119.914 0.015 0.000 3.102 256 V HA 0.613 4.732 4.120 -0.003 0.000 0.312 256 V C -0.395 175.645 176.094 -0.089 0.000 1.135 256 V CA -1.316 60.959 62.300 -0.042 0.000 1.022 256 V CB 2.073 33.891 31.823 -0.008 0.000 1.056 256 V HN 0.610 nan 8.190 nan 0.000 0.436 257 R N 1.635 121.994 120.500 -0.235 0.000 2.229 257 R HA 0.458 4.797 4.340 -0.003 0.000 0.328 257 R C -0.609 175.606 176.300 -0.141 0.000 1.009 257 R CA -0.374 55.471 56.100 -0.424 0.000 0.864 257 R CB 1.611 31.296 30.300 -1.025 0.000 1.085 257 R HN 0.887 nan 8.270 nan 0.000 0.453 258 Q N 3.440 123.228 119.800 -0.019 0.000 2.331 258 Q HA 0.214 4.552 4.340 -0.003 0.000 0.257 258 Q C -1.475 174.478 176.000 -0.078 0.000 0.957 258 Q CA -0.436 55.377 55.803 0.016 0.000 0.923 258 Q CB 0.733 29.509 28.738 0.063 0.000 1.212 258 Q HN 0.502 nan 8.270 nan 0.000 0.443 259 Y N 2.332 122.694 120.300 0.104 0.000 2.364 259 Y HA 0.348 4.897 4.550 -0.002 0.000 0.340 259 Y C -0.206 175.735 175.900 0.068 0.000 0.975 259 Y CA -0.792 57.369 58.100 0.102 0.000 1.089 259 Y CB 1.608 40.111 38.460 0.072 0.000 1.192 259 Y HN 0.579 nan 8.280 nan 0.000 0.454 260 D N 2.075 122.592 120.400 0.195 0.000 2.272 260 D HA 0.200 4.839 4.640 -0.003 0.000 0.247 260 D C -0.456 175.910 176.300 0.108 0.000 0.990 260 D CA -0.487 53.587 54.000 0.123 0.000 0.931 260 D CB 1.488 42.337 40.800 0.081 0.000 1.195 260 D HN 0.594 nan 8.370 nan 0.000 0.477 261 Q N -0.041 119.805 119.800 0.076 0.000 2.451 261 Q HA -0.168 4.170 4.340 -0.003 0.000 0.305 261 Q C -0.514 175.520 176.000 0.058 0.000 1.345 261 Q CA 0.398 56.236 55.803 0.059 0.000 0.854 261 Q CB -0.790 27.978 28.738 0.051 0.000 1.162 261 Q HN 0.357 nan 8.270 nan 0.000 0.440 262 I N 1.195 121.800 120.570 0.059 0.000 2.365 262 I HA 0.184 4.352 4.170 -0.003 0.000 0.291 262 I C 0.422 176.553 176.117 0.023 0.000 1.004 262 I CA -0.821 60.502 61.300 0.039 0.000 1.311 262 I CB 0.996 39.016 38.000 0.033 0.000 1.401 262 I HN 0.188 nan 8.210 nan 0.000 0.491 263 L N 8.466 129.697 121.223 0.013 0.000 2.360 263 L HA 0.427 4.766 4.340 -0.003 0.000 0.276 263 L C -0.400 176.472 176.870 0.004 0.000 1.121 263 L CA 0.499 55.345 54.840 0.011 0.000 0.845 263 L CB 0.311 42.375 42.059 0.007 0.000 1.143 263 L HN 0.533 nan 8.230 nan 0.000 0.452 264 I N 4.065 124.642 120.570 0.011 0.000 2.649 264 I HA 0.338 4.506 4.170 -0.003 0.000 0.289 264 I C -1.126 175.003 176.117 0.020 0.000 1.222 264 I CA -0.476 60.830 61.300 0.009 0.000 1.046 264 I CB 1.696 39.700 38.000 0.006 0.000 1.272 264 I HN 0.662 nan 8.210 nan 0.000 0.425 265 E N 7.239 127.451 120.200 0.020 0.000 2.197 265 E HA 0.579 4.927 4.350 -0.003 0.000 0.281 265 E C -1.293 175.331 176.600 0.040 0.000 0.995 265 E CA -0.656 55.764 56.400 0.035 0.000 0.808 265 E CB 1.662 31.377 29.700 0.025 0.000 1.093 265 E HN 0.482 nan 8.360 nan 0.000 0.394 266 I N 3.585 124.193 120.570 0.063 0.000 2.439 266 I HA 0.156 4.324 4.170 -0.003 0.000 0.285 266 I C -0.223 175.949 176.117 0.092 0.000 1.021 266 I CA -0.759 60.572 61.300 0.052 0.000 1.091 266 I CB 1.435 39.450 38.000 0.025 0.000 1.242 266 I HN 0.743 nan 8.210 nan 0.000 0.439 267 C N 4.628 123.975 119.300 0.079 0.000 4.356 267 C HA -0.159 4.299 4.460 -0.003 0.000 0.296 267 C C 1.607 176.709 174.990 0.187 0.000 1.424 267 C CA 0.580 59.666 59.018 0.113 0.000 2.000 267 C CB -2.532 25.266 27.740 0.098 0.000 1.262 267 C HN 1.345 nan 8.230 nan 0.000 0.789 268 G N -1.426 107.443 108.800 0.115 0.000 2.199 268 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.254 268 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.254 268 G C -0.111 174.791 174.900 0.004 0.000 0.982 268 G CA 0.553 45.681 45.100 0.046 0.000 0.632 268 G HN 0.870 nan 8.290 nan 0.000 0.529 269 H N 0.859 119.931 119.070 0.003 0.000 2.502 269 H HA 0.372 4.926 4.556 -0.003 0.000 0.327 269 H C 0.133 175.463 175.328 0.003 0.000 1.099 269 H CA -0.268 55.782 56.048 0.003 0.000 1.323 269 H CB 1.047 30.812 29.762 0.004 0.000 1.450 269 H HN 0.130 nan 8.280 nan 0.000 0.502 270 K N 1.782 122.239 120.400 0.094 0.000 2.234 270 K HA 0.524 4.842 4.320 -0.003 0.000 0.282 270 K C -0.593 176.042 176.600 0.059 0.000 1.039 270 K CA -0.431 55.891 56.287 0.057 0.000 0.928 270 K CB 1.295 33.811 32.500 0.026 0.000 1.039 270 K HN 0.604 nan 8.250 nan 0.000 0.470 271 A N 3.706 126.553 122.820 0.045 0.000 2.454 271 A HA 0.742 5.060 4.320 -0.003 0.000 0.302 271 A C -0.973 176.628 177.584 0.029 0.000 1.079 271 A CA -0.817 51.242 52.037 0.037 0.000 0.731 271 A CB 1.013 20.033 19.000 0.034 0.000 1.299 271 A HN 0.700 nan 8.150 nan 0.000 0.413 272 I N 1.482 122.068 120.570 0.028 0.000 2.503 272 I HA 0.598 4.767 4.170 -0.003 0.000 0.282 272 I C 0.402 176.537 176.117 0.031 0.000 1.059 272 I CA -0.063 61.254 61.300 0.028 0.000 1.081 272 I CB 1.846 39.862 38.000 0.026 0.000 1.210 272 I HN 0.932 nan 8.210 nan 0.000 0.450 273 G N 3.195 112.016 108.800 0.036 0.000 2.650 273 G HA2 0.404 4.362 3.960 -0.003 0.000 0.310 273 G HA3 0.404 4.362 3.960 -0.003 0.000 0.310 273 G C -1.177 173.756 174.900 0.054 0.000 1.270 273 G CA -0.387 44.737 45.100 0.040 0.000 0.810 273 G HN 0.232 nan 8.290 nan 0.000 0.493 274 T N 0.531 115.119 114.554 0.056 0.000 2.794 274 T HA 0.502 4.851 4.350 -0.003 0.000 0.296 274 T C -0.317 174.427 174.700 0.074 0.000 0.949 274 T CA 0.060 62.204 62.100 0.074 0.000 1.101 274 T CB 1.258 70.165 68.868 0.064 0.000 0.905 274 T HN 0.434 nan 8.240 nan 0.000 0.516 275 V N 5.385 125.364 119.914 0.108 0.000 2.487 275 V HA 0.441 4.560 4.120 -0.003 0.000 0.298 275 V C -0.273 175.908 176.094 0.146 0.000 1.028 275 V CA -0.865 61.493 62.300 0.098 0.000 0.860 275 V CB 1.616 33.478 31.823 0.067 0.000 0.991 275 V HN 0.718 nan 8.190 nan 0.000 0.427 276 L N 5.351 126.629 121.223 0.092 0.000 2.307 276 L HA 0.671 5.010 4.340 -0.003 0.000 0.284 276 L C -0.661 176.242 176.870 0.055 0.000 1.023 276 L CA -0.825 54.064 54.840 0.081 0.000 0.810 276 L CB 1.856 43.943 42.059 0.047 0.000 1.231 276 L HN 0.320 nan 8.230 nan 0.000 0.423 277 V N 2.258 122.201 119.914 0.049 0.000 2.384 277 V HA 0.915 5.033 4.120 -0.003 0.000 0.287 277 V C 0.414 176.475 176.094 -0.055 0.000 1.020 277 V CA -0.224 62.075 62.300 -0.003 0.000 0.850 277 V CB 1.207 33.038 31.823 0.014 0.000 0.987 277 V HN 1.005 nan 8.190 nan 0.000 0.436 278 G N 5.070 113.844 108.800 -0.044 0.000 2.430 278 G HA2 0.503 4.461 3.960 -0.003 0.000 0.300 278 G HA3 0.503 4.461 3.960 -0.003 0.000 0.300 278 G C -3.246 171.636 174.900 -0.031 0.000 1.330 278 G CA -0.729 44.343 45.100 -0.047 0.000 0.813 278 G HN 0.420 nan 8.290 nan 0.000 0.487 279 P HA 0.224 nan 4.420 nan 0.000 0.264 279 P C -0.346 176.946 177.300 -0.014 0.000 1.537 279 P CA 0.631 63.721 63.100 -0.017 0.000 1.189 279 P CB 0.384 32.078 31.700 -0.010 0.000 1.687 280 T N 3.569 118.114 114.554 -0.016 0.000 2.863 280 T HA 0.433 4.781 4.350 -0.003 0.000 0.285 280 T C -1.263 173.428 174.700 -0.015 0.000 1.009 280 T CA -2.153 59.938 62.100 -0.016 0.000 0.989 280 T CB 1.267 70.126 68.868 -0.015 0.000 1.004 280 T HN 0.078 nan 8.240 nan 0.000 0.455 281 P HA 0.069 nan 4.420 nan 0.000 0.219 281 P C 0.289 177.581 177.300 -0.013 0.000 1.146 281 P CA 0.622 63.714 63.100 -0.014 0.000 0.808 281 P CB 0.302 31.993 31.700 -0.015 0.000 0.779 282 V N -0.684 119.222 119.914 -0.014 0.000 3.204 282 V HA 0.276 4.394 4.120 -0.003 0.000 0.298 282 V C -1.482 174.604 176.094 -0.013 0.000 1.328 282 V CA -1.105 61.187 62.300 -0.013 0.000 1.035 282 V CB 2.188 34.004 31.823 -0.012 0.000 1.095 282 V HN -0.170 nan 8.190 nan 0.000 0.442 283 N N 2.645 121.337 118.700 -0.013 0.000 2.447 283 N HA 0.312 5.050 4.740 -0.003 0.000 0.263 283 N C -0.440 175.064 175.510 -0.011 0.000 1.226 283 N CA 0.390 53.433 53.050 -0.012 0.000 0.906 283 N CB 1.235 39.714 38.487 -0.012 0.000 1.060 283 N HN 0.852 nan 8.380 nan 0.000 0.468 284 V N 0.408 120.316 119.914 -0.010 0.000 2.540 284 V HA 0.523 4.641 4.120 -0.003 0.000 0.302 284 V C -0.242 175.848 176.094 -0.008 0.000 1.035 284 V CA -1.008 61.286 62.300 -0.011 0.000 0.873 284 V CB 1.841 33.656 31.823 -0.013 0.000 0.992 284 V HN 0.259 nan 8.190 nan 0.000 0.428 285 I N 4.906 125.471 120.570 -0.008 0.000 2.304 285 I HA 0.611 4.779 4.170 -0.003 0.000 0.291 285 I C 1.064 177.176 176.117 -0.008 0.000 1.018 285 I CA 0.291 61.588 61.300 -0.006 0.000 1.260 285 I CB 0.708 38.704 38.000 -0.008 0.000 1.390 285 I HN 0.938 nan 8.210 nan 0.000 0.475 286 G N 5.728 114.526 108.800 -0.004 0.000 2.537 286 G HA2 0.358 4.317 3.960 -0.003 0.000 0.297 286 G HA3 0.358 4.317 3.960 -0.003 0.000 0.297 286 G C 0.896 175.793 174.900 -0.005 0.000 1.310 286 G CA -0.538 44.559 45.100 -0.005 0.000 1.027 286 G HN 0.587 nan 8.290 nan 0.000 0.505 287 R N 0.140 120.637 120.500 -0.005 0.000 2.159 287 R HA -0.145 4.194 4.340 -0.003 0.000 0.237 287 R C 2.399 178.699 176.300 0.000 0.000 1.131 287 R CA 1.445 57.542 56.100 -0.004 0.000 0.982 287 R CB -0.187 30.111 30.300 -0.004 0.000 0.868 287 R HN 0.712 nan 8.270 nan 0.000 0.453 288 N N 1.310 120.013 118.700 0.005 0.000 2.149 288 N HA -0.200 4.538 4.740 -0.003 0.000 0.188 288 N C 1.571 177.087 175.510 0.010 0.000 1.019 288 N CA 1.526 54.583 53.050 0.010 0.000 0.857 288 N CB -0.288 38.209 38.487 0.017 0.000 0.997 288 N HN 0.300 nan 8.380 nan 0.000 0.426 289 L N -0.528 120.699 121.223 0.007 0.000 2.357 289 L HA 0.228 4.567 4.340 -0.003 0.000 0.211 289 L C 2.607 179.474 176.870 -0.005 0.000 1.075 289 L CA 0.157 55.001 54.840 0.005 0.000 0.830 289 L CB -0.186 41.878 42.059 0.008 0.000 0.996 289 L HN 0.011 nan 8.230 nan 0.000 0.467 290 M N -0.006 119.587 119.600 -0.012 0.000 2.213 290 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 290 M C 2.356 178.640 176.300 -0.026 0.000 1.062 290 M CA 2.124 57.409 55.300 -0.026 0.000 1.105 290 M CB -0.553 32.032 32.600 -0.025 0.000 1.385 290 M HN 0.395 nan 8.290 nan 0.000 0.417 291 T N -1.920 112.626 114.554 -0.013 0.000 2.867 291 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 291 T C 1.661 176.358 174.700 -0.005 0.000 1.057 291 T CA 0.902 62.997 62.100 -0.008 0.000 1.136 291 T CB -0.370 68.498 68.868 -0.001 0.000 0.874 291 T HN 0.456 nan 8.240 nan 0.000 0.466 292 Q N 0.967 120.766 119.800 -0.001 0.000 2.224 292 Q HA 0.076 4.414 4.340 -0.003 0.000 0.203 292 Q C 2.203 178.209 176.000 0.009 0.000 0.970 292 Q CA 1.244 57.053 55.803 0.009 0.000 0.865 292 Q CB -0.389 28.360 28.738 0.017 0.000 0.922 292 Q HN 0.840 nan 8.270 nan 0.000 0.445 293 I N -3.993 116.566 120.570 -0.019 0.000 3.904 293 I HA 0.387 4.555 4.170 -0.003 0.000 0.333 293 I C 0.661 176.721 176.117 -0.095 0.000 1.361 293 I CA 0.232 61.497 61.300 -0.058 0.000 1.116 293 I CB -0.091 37.823 38.000 -0.143 0.000 1.028 293 I HN 0.082 nan 8.210 nan 0.000 0.398 294 G N 2.491 111.264 108.800 -0.045 0.000 2.273 294 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.280 294 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.280 294 G C -0.053 174.814 174.900 -0.055 0.000 1.047 294 G CA 0.619 45.696 45.100 -0.037 0.000 0.869 294 G HN 0.621 nan 8.290 nan 0.000 0.502 295 M N 1.097 120.659 119.600 -0.062 0.000 2.277 295 M HA 0.653 5.131 4.480 -0.003 0.000 0.350 295 M C 0.719 177.001 176.300 -0.030 0.000 1.180 295 M CA 0.369 55.634 55.300 -0.058 0.000 1.103 295 M CB 1.237 33.795 32.600 -0.069 0.000 1.577 295 M HN 0.615 nan 8.290 nan 0.000 0.459 296 T N 1.807 116.349 114.554 -0.020 0.000 2.787 296 T HA 0.595 4.944 4.350 -0.003 0.000 0.297 296 T C -0.903 173.801 174.700 0.007 0.000 1.221 296 T CA -1.064 61.034 62.100 -0.003 0.000 1.006 296 T CB 1.094 69.964 68.868 0.002 0.000 1.328 296 T HN 0.642 nan 8.240 nan 0.000 0.509 297 L N 1.620 122.858 121.223 0.024 0.000 2.322 297 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 297 L C 0.044 176.969 176.870 0.092 0.000 1.036 297 L CA -0.872 53.995 54.840 0.045 0.000 0.807 297 L CB 1.145 43.227 42.059 0.040 0.000 1.226 297 L HN 0.689 nan 8.230 nan 0.000 0.433 298 N N 2.644 121.414 118.700 0.116 0.000 2.329 298 N HA 0.666 5.404 4.740 -0.003 0.000 0.282 298 N C -1.305 174.353 175.510 0.246 0.000 1.198 298 N CA -0.390 52.739 53.050 0.132 0.000 0.790 298 N CB 3.100 41.610 38.487 0.038 0.000 1.579 298 N HN 0.412 nan 8.380 nan 0.000 0.475 299 F N 0.000 119.942 119.950 -0.013 0.000 2.286 299 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 299 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 299 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574