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 3f89_1_B DATA FIRST_RESID 256 DATA SEQUENCE LRQQLQQAEE ALVAKQELID KLKEEAEQHN IVMETVPVLK AQADIYKADF DATA SEQUENCE QAERHAREKL VEKKEYLQEQ LEQLQREFNK LK 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.870 176.870 -0.000 0.000 1.165 256 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 256 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 257 R N 1.803 122.303 120.500 -0.000 0.000 2.700 257 R HA 0.092 4.432 4.340 -0.000 0.000 0.399 257 R C 0.975 177.275 176.300 -0.000 0.000 1.115 257 R CA -0.249 55.851 56.100 -0.000 0.000 1.058 257 R CB 0.729 31.029 30.300 -0.000 0.000 1.389 257 R HN 0.638 nan 8.270 nan 0.000 0.582 258 Q N 0.163 119.963 119.800 -0.000 0.000 2.576 258 Q HA -0.183 4.157 4.340 -0.000 0.000 0.218 258 Q C 1.241 177.241 176.000 -0.000 0.000 0.983 258 Q CA 1.248 57.051 55.803 -0.000 0.000 0.920 258 Q CB -0.022 28.716 28.738 -0.000 0.000 0.973 258 Q HN 0.369 nan 8.270 nan 0.000 0.528 259 Q N 0.477 120.277 119.800 -0.000 0.000 2.049 259 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 259 Q C 2.019 178.019 176.000 -0.000 0.000 0.971 259 Q CA 1.175 56.977 55.803 -0.000 0.000 0.833 259 Q CB 0.045 28.783 28.738 -0.000 0.000 0.896 259 Q HN 0.536 nan 8.270 nan 0.000 0.434 260 L N 1.002 122.225 121.223 -0.000 0.000 2.492 260 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 260 L C 1.990 178.860 176.870 -0.000 0.000 1.132 260 L CA 0.879 55.719 54.840 -0.000 0.000 0.850 260 L CB 0.012 42.071 42.059 -0.000 0.000 0.966 260 L HN 0.215 nan 8.230 nan 0.000 0.454 261 Q N -1.201 118.599 119.800 -0.000 0.000 2.444 261 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 261 Q C 1.676 177.676 176.000 -0.000 0.000 0.948 261 Q CA 0.732 56.535 55.803 -0.000 0.000 0.946 261 Q CB 0.179 28.917 28.738 -0.000 0.000 1.027 261 Q HN 0.442 nan 8.270 nan 0.000 0.513 262 Q N 0.228 120.028 119.800 -0.000 0.000 2.287 262 Q HA 0.319 4.659 4.340 -0.000 0.000 0.201 262 Q C 1.977 177.977 176.000 -0.001 0.000 0.946 262 Q CA 1.605 57.408 55.803 -0.000 0.000 0.868 262 Q CB -0.459 28.278 28.738 -0.000 0.000 0.967 262 Q HN 0.489 nan 8.270 nan 0.000 0.516 263 A N 0.555 123.375 122.820 -0.000 0.000 2.084 263 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 263 A C 1.684 179.268 177.584 -0.000 0.000 1.161 263 A CA 1.828 53.864 52.037 -0.001 0.000 0.653 263 A CB -0.344 18.656 19.000 -0.000 0.000 0.802 263 A HN 0.428 nan 8.150 nan 0.000 0.457 264 E N -1.575 118.625 120.200 -0.000 0.000 2.251 264 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 264 E C 1.928 178.528 176.600 -0.000 0.000 0.964 264 E CA 0.510 56.910 56.400 -0.000 0.000 0.868 264 E CB 0.044 29.744 29.700 -0.000 0.000 0.828 264 E HN 0.778 nan 8.360 nan 0.000 0.481 265 E N 1.284 121.484 120.200 -0.000 0.000 2.015 265 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 265 E C 2.050 178.650 176.600 -0.000 0.000 0.991 265 E CA 1.157 57.556 56.400 -0.000 0.000 0.802 265 E CB -0.038 29.662 29.700 -0.000 0.000 0.759 265 E HN 0.183 nan 8.360 nan 0.000 0.447 266 A N 1.222 124.042 122.820 -0.001 0.000 1.917 266 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 266 A C 2.268 179.851 177.584 -0.001 0.000 1.182 266 A CA 1.407 53.444 52.037 -0.001 0.000 0.633 266 A CB -0.908 18.091 19.000 -0.001 0.000 0.819 266 A HN 0.430 nan 8.150 nan 0.000 0.448 267 L N -0.368 120.854 121.223 -0.001 0.000 2.079 267 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 267 L C 2.407 179.277 176.870 -0.000 0.000 1.081 267 L CA 1.383 56.223 54.840 -0.001 0.000 0.752 267 L CB -0.171 41.888 42.059 -0.000 0.000 0.896 267 L HN 0.304 nan 8.230 nan 0.000 0.433 268 V N -0.556 119.358 119.914 -0.000 0.000 2.488 268 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 268 V C 2.670 178.764 176.094 -0.000 0.000 1.046 268 V CA 1.348 63.648 62.300 -0.000 0.000 1.053 268 V CB -0.552 31.271 31.823 0.000 0.000 0.679 268 V HN 0.511 nan 8.190 nan 0.000 0.458 269 A N -0.041 122.779 122.820 -0.000 0.000 1.940 269 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 269 A C 2.306 179.890 177.584 -0.001 0.000 1.176 269 A CA 1.942 53.979 52.037 -0.000 0.000 0.631 269 A CB -0.355 18.645 19.000 -0.001 0.000 0.814 269 A HN 0.540 nan 8.150 nan 0.000 0.446 270 K N -1.179 119.220 120.400 -0.001 0.000 2.031 270 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 270 K C 2.359 178.958 176.600 -0.001 0.000 1.049 270 K CA 1.360 57.646 56.287 -0.001 0.000 0.939 270 K CB -0.149 32.350 32.500 -0.001 0.000 0.717 270 K HN 0.477 nan 8.250 nan 0.000 0.438 271 Q N 1.903 121.703 119.800 -0.000 0.000 2.135 271 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 271 Q C 1.516 177.516 176.000 0.000 0.000 0.981 271 Q CA 1.742 57.545 55.803 -0.000 0.000 0.856 271 Q CB -0.005 28.733 28.738 0.000 0.000 0.902 271 Q HN 0.296 nan 8.270 nan 0.000 0.425 272 E N -0.206 119.994 120.200 0.000 0.000 2.072 272 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 272 E C 1.989 178.589 176.600 0.000 0.000 0.985 272 E CA 0.970 57.371 56.400 0.001 0.000 0.801 272 E CB -0.202 29.499 29.700 0.001 0.000 0.750 272 E HN 0.385 nan 8.360 nan 0.000 0.452 273 L N 0.917 122.140 121.223 -0.000 0.000 1.989 273 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 273 L C 2.400 179.269 176.870 -0.001 0.000 1.071 273 L CA 1.341 56.180 54.840 -0.001 0.000 0.749 273 L CB -0.289 41.768 42.059 -0.002 0.000 0.890 273 L HN 0.226 nan 8.230 nan 0.000 0.431 274 I N 0.038 120.607 120.570 -0.001 0.000 2.145 274 I HA -0.401 3.769 4.170 -0.000 0.000 0.244 274 I C 2.069 178.187 176.117 0.001 0.000 1.075 274 I CA 1.699 62.998 61.300 -0.001 0.000 1.332 274 I CB -0.449 37.551 38.000 -0.000 0.000 1.033 274 I HN 0.366 nan 8.210 nan 0.000 0.410 275 D N 0.384 120.785 120.400 0.002 0.000 2.178 275 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 275 D C 2.070 178.373 176.300 0.004 0.000 0.974 275 D CA 1.038 55.039 54.000 0.003 0.000 0.841 275 D CB -0.135 40.667 40.800 0.003 0.000 0.953 275 D HN 0.327 nan 8.370 nan 0.000 0.478 276 K N 0.159 120.561 120.400 0.003 0.000 2.025 276 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 276 K C 2.002 178.605 176.600 0.005 0.000 1.049 276 K CA 0.444 56.733 56.287 0.004 0.000 0.933 276 K CB -0.022 32.480 32.500 0.002 0.000 0.714 276 K HN -0.092 nan 8.250 nan 0.000 0.438 277 L N 1.976 123.200 121.223 0.002 0.000 1.990 277 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 277 L C 2.038 178.910 176.870 0.004 0.000 1.072 277 L CA 1.834 56.674 54.840 -0.000 0.000 0.755 277 L CB -0.700 41.357 42.059 -0.004 0.000 0.889 277 L HN 0.156 nan 8.230 nan 0.000 0.432 278 K N -0.627 119.777 120.400 0.006 0.000 2.063 278 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 278 K C 1.936 178.546 176.600 0.016 0.000 1.048 278 K CA 1.732 58.026 56.287 0.011 0.000 0.928 278 K CB -0.159 32.346 32.500 0.009 0.000 0.713 278 K HN 0.437 nan 8.250 nan 0.000 0.442 279 E N 0.780 120.988 120.200 0.014 0.000 2.051 279 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 279 E C 1.931 178.546 176.600 0.024 0.000 0.991 279 E CA 1.315 57.724 56.400 0.017 0.000 0.799 279 E CB 0.005 29.712 29.700 0.012 0.000 0.748 279 E HN 0.340 nan 8.360 nan 0.000 0.449 280 E N 0.500 120.715 120.200 0.024 0.000 2.153 280 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 280 E C 2.031 178.667 176.600 0.060 0.000 0.988 280 E CA 0.857 57.277 56.400 0.035 0.000 0.811 280 E CB -0.098 29.614 29.700 0.021 0.000 0.746 280 E HN 0.249 nan 8.360 nan 0.000 0.466 281 A N 1.219 124.067 122.820 0.047 0.000 1.969 281 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 281 A C 2.032 179.677 177.584 0.101 0.000 1.169 281 A CA 1.071 53.150 52.037 0.069 0.000 0.635 281 A CB -0.224 18.795 19.000 0.033 0.000 0.810 281 A HN 0.150 nan 8.150 nan 0.000 0.445 282 E N -0.322 119.915 120.200 0.061 0.000 2.015 282 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 282 E C 2.233 178.858 176.600 0.042 0.000 0.991 282 E CA 1.457 57.884 56.400 0.045 0.000 0.802 282 E CB -0.155 29.561 29.700 0.027 0.000 0.759 282 E HN 0.732 nan 8.360 nan 0.000 0.447 283 Q N -0.420 119.407 119.800 0.044 0.000 2.112 283 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 283 Q C 2.269 178.293 176.000 0.040 0.000 0.987 283 Q CA 1.885 57.709 55.803 0.035 0.000 0.858 283 Q CB -0.342 28.418 28.738 0.038 0.000 0.905 283 Q HN 0.438 nan 8.270 nan 0.000 0.420 284 H N 0.328 119.399 119.070 0.001 0.000 2.352 284 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 284 H C 1.478 176.807 175.328 0.002 0.000 1.097 284 H CA 1.523 57.572 56.048 0.001 0.000 1.311 284 H CB 0.229 29.991 29.762 0.001 0.000 1.377 284 H HN 0.256 nan 8.280 nan 0.000 0.504 285 N N 1.113 119.787 118.700 -0.044 0.000 2.166 285 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 285 N C 2.285 177.731 175.510 -0.108 0.000 1.019 285 N CA 1.394 54.393 53.050 -0.084 0.000 0.856 285 N CB -0.342 38.155 38.487 0.018 0.000 0.993 285 N HN 0.595 nan 8.380 nan 0.000 0.426 286 I N -0.741 119.785 120.570 -0.072 0.000 2.133 286 I HA -0.134 4.036 4.170 -0.000 0.000 0.238 286 I C 1.910 177.978 176.117 -0.083 0.000 1.074 286 I CA 1.230 62.496 61.300 -0.058 0.000 1.342 286 I CB -0.919 37.063 38.000 -0.029 0.000 1.053 286 I HN -0.210 nan 8.210 nan 0.000 0.404 287 V N 0.548 120.404 119.914 -0.097 0.000 2.546 287 V HA -0.300 3.820 4.120 -0.000 0.000 0.254 287 V C 2.641 178.653 176.094 -0.136 0.000 1.076 287 V CA 2.576 64.818 62.300 -0.096 0.000 1.087 287 V CB -0.938 30.837 31.823 -0.080 0.000 0.674 287 V HN 0.578 nan 8.190 nan 0.000 0.470 288 M N -0.532 118.931 119.600 -0.228 0.000 2.419 288 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 288 M C 1.885 178.117 176.300 -0.112 0.000 1.082 288 M CA 1.441 56.609 55.300 -0.220 0.000 1.119 288 M CB -0.383 31.996 32.600 -0.368 0.000 1.398 288 M HN 0.306 nan 8.290 nan 0.000 0.453 289 E N -1.620 118.527 120.200 -0.089 0.000 2.268 289 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 289 E C 1.634 178.210 176.600 -0.039 0.000 0.995 289 E CA 1.234 57.603 56.400 -0.052 0.000 0.836 289 E CB -0.048 29.628 29.700 -0.041 0.000 0.763 289 E HN 0.411 nan 8.360 nan 0.000 0.491 290 T N -0.230 114.298 114.554 -0.044 0.000 3.023 290 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 290 T C 1.791 176.478 174.700 -0.022 0.000 1.093 290 T CA 0.346 62.429 62.100 -0.028 0.000 1.129 290 T CB 0.091 68.943 68.868 -0.027 0.000 0.899 290 T HN -0.040 nan 8.240 nan 0.000 0.491 291 V N 2.485 122.382 119.914 -0.028 0.000 2.287 291 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 291 V C -0.244 175.844 176.094 -0.010 0.000 1.053 291 V CA 1.841 64.131 62.300 -0.017 0.000 1.027 291 V CB -1.583 30.228 31.823 -0.020 0.000 0.646 291 V HN 0.395 nan 8.190 nan 0.000 0.447 292 P HA -0.196 nan 4.420 nan 0.000 0.216 292 P C 2.055 179.350 177.300 -0.008 0.000 1.157 292 P CA 2.077 65.171 63.100 -0.009 0.000 0.880 292 P CB -0.273 31.420 31.700 -0.012 0.000 0.791 293 V N -0.690 119.219 119.914 -0.008 0.000 2.255 293 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 293 V C 2.179 178.274 176.094 0.003 0.000 1.051 293 V CA 1.887 64.183 62.300 -0.006 0.000 1.018 293 V CB -1.395 30.426 31.823 -0.004 0.000 0.641 293 V HN -0.046 nan 8.190 nan 0.000 0.445 294 L N 0.159 121.387 121.223 0.009 0.000 2.042 294 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 294 L C 2.711 179.595 176.870 0.024 0.000 1.076 294 L CA 2.400 57.253 54.840 0.022 0.000 0.749 294 L CB -0.767 41.302 42.059 0.017 0.000 0.893 294 L HN 0.383 nan 8.230 nan 0.000 0.432 295 K N 0.353 120.760 120.400 0.012 0.000 2.026 295 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 295 K C 2.023 178.626 176.600 0.006 0.000 1.048 295 K CA 1.684 57.977 56.287 0.011 0.000 0.929 295 K CB -0.489 32.014 32.500 0.005 0.000 0.713 295 K HN 0.239 nan 8.250 nan 0.000 0.439 296 A N 0.745 123.561 122.820 -0.007 0.000 1.865 296 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 296 A C 2.155 179.709 177.584 -0.049 0.000 1.191 296 A CA 1.965 53.985 52.037 -0.028 0.000 0.623 296 A CB -0.758 18.221 19.000 -0.035 0.000 0.826 296 A HN 0.542 nan 8.150 nan 0.000 0.444 297 Q N -0.666 119.112 119.800 -0.036 0.000 2.045 297 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 297 Q C 2.442 178.475 176.000 0.054 0.000 0.991 297 Q CA 1.679 57.455 55.803 -0.046 0.000 0.851 297 Q CB -0.475 28.312 28.738 0.081 0.000 0.911 297 Q HN 0.688 nan 8.270 nan 0.000 0.418 298 A N 1.285 124.167 122.820 0.103 0.000 1.940 298 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 298 A C 1.609 179.254 177.584 0.102 0.000 1.176 298 A CA 1.889 54.005 52.037 0.130 0.000 0.631 298 A CB -0.434 18.613 19.000 0.078 0.000 0.814 298 A HN 0.255 nan 8.150 nan 0.000 0.446 299 D N -0.196 120.230 120.400 0.043 0.000 2.084 299 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 299 D C 1.910 178.221 176.300 0.019 0.000 0.985 299 D CA 1.680 55.697 54.000 0.028 0.000 0.826 299 D CB -0.408 40.394 40.800 0.003 0.000 0.978 299 D HN 0.602 nan 8.370 nan 0.000 0.456 300 I N -1.126 119.415 120.570 -0.049 0.000 2.252 300 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 300 I C 1.897 178.004 176.117 -0.017 0.000 1.102 300 I CA 1.355 62.604 61.300 -0.085 0.000 1.385 300 I CB -0.794 37.095 38.000 -0.185 0.000 1.064 300 I HN -0.110 nan 8.210 nan 0.000 0.414 301 Y N 1.342 121.668 120.300 0.043 0.000 2.333 301 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 301 Y C 2.595 178.557 175.900 0.102 0.000 1.144 301 Y CA 1.667 59.802 58.100 0.059 0.000 1.228 301 Y CB -0.754 37.726 38.460 0.033 0.000 0.985 301 Y HN 0.345 nan 8.280 nan 0.000 0.542 302 K N -0.106 120.439 120.400 0.242 0.000 2.137 302 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 302 K C 2.268 178.988 176.600 0.199 0.000 1.052 302 K CA 0.903 57.327 56.287 0.228 0.000 0.961 302 K CB -0.148 32.445 32.500 0.154 0.000 0.741 302 K HN 0.125 nan 8.250 nan 0.000 0.452 303 A N 1.443 124.336 122.820 0.122 0.000 1.873 303 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 303 A C 1.597 179.226 177.584 0.075 0.000 1.186 303 A CA 1.940 54.019 52.037 0.070 0.000 0.616 303 A CB -0.637 18.383 19.000 0.034 0.000 0.823 303 A HN 0.374 nan 8.150 nan 0.000 0.442 304 D N -0.859 119.608 120.400 0.111 0.000 2.117 304 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 304 D C 1.598 177.984 176.300 0.144 0.000 0.987 304 D CA 1.431 55.503 54.000 0.121 0.000 0.829 304 D CB -0.535 40.361 40.800 0.161 0.000 0.961 304 D HN 0.470 nan 8.370 nan 0.000 0.460 305 F N 1.497 121.495 119.950 0.081 0.000 2.126 305 F HA -0.184 4.343 4.527 0.000 0.000 0.299 305 F C 2.182 178.014 175.800 0.054 0.000 1.096 305 F CA 1.499 59.537 58.000 0.063 0.000 1.255 305 F CB -0.399 38.633 39.000 0.054 0.000 0.997 305 F HN -0.089 nan 8.300 nan 0.000 0.479 306 Q N -0.128 119.523 119.800 -0.250 0.000 2.172 306 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 306 Q C 2.403 178.289 176.000 -0.189 0.000 0.964 306 Q CA 1.255 56.852 55.803 -0.344 0.000 0.855 306 Q CB -0.317 28.344 28.738 -0.129 0.000 0.918 306 Q HN 0.546 nan 8.270 nan 0.000 0.444 307 A N 0.600 123.376 122.820 -0.073 0.000 1.897 307 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 307 A C 1.850 179.436 177.584 0.005 0.000 1.181 307 A CA 1.003 53.048 52.037 0.015 0.000 0.620 307 A CB -0.223 18.796 19.000 0.031 0.000 0.821 307 A HN 0.150 nan 8.150 nan 0.000 0.443 308 E N -0.032 120.146 120.200 -0.036 0.000 2.021 308 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 308 E C 2.145 178.697 176.600 -0.080 0.000 1.015 308 E CA 1.612 57.992 56.400 -0.034 0.000 0.824 308 E CB -0.485 29.224 29.700 0.015 0.000 0.762 308 E HN 0.666 nan 8.360 nan 0.000 0.454 309 R N -0.142 120.234 120.500 -0.205 0.000 2.127 309 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 309 R C 2.394 178.645 176.300 -0.083 0.000 1.134 309 R CA 1.801 57.780 56.100 -0.201 0.000 0.975 309 R CB -0.306 29.725 30.300 -0.449 0.000 0.865 309 R HN 0.210 nan 8.270 nan 0.000 0.447 310 H N 0.199 119.169 119.070 -0.166 0.000 2.270 310 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 310 H C 1.708 176.993 175.328 -0.072 0.000 1.077 310 H CA 2.336 58.321 56.048 -0.106 0.000 1.294 310 H CB -0.469 29.236 29.762 -0.096 0.000 1.371 310 H HN 0.307 nan 8.280 nan 0.000 0.491 311 A N 0.792 123.492 122.820 -0.200 0.000 2.070 311 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 311 A C 2.467 179.961 177.584 -0.151 0.000 1.159 311 A CA 1.415 53.310 52.037 -0.237 0.000 0.656 311 A CB -0.570 18.358 19.000 -0.119 0.000 0.800 311 A HN 0.467 nan 8.150 nan 0.000 0.453 312 R N -0.310 120.130 120.500 -0.099 0.000 2.100 312 R HA -0.049 4.291 4.340 -0.000 0.000 0.220 312 R C 1.786 178.051 176.300 -0.058 0.000 1.091 312 R CA 1.222 57.286 56.100 -0.061 0.000 0.986 312 R CB -0.164 30.116 30.300 -0.033 0.000 0.888 312 R HN 0.672 nan 8.270 nan 0.000 0.444 313 E N 0.452 120.612 120.200 -0.066 0.000 2.085 313 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 313 E C 1.916 178.477 176.600 -0.065 0.000 0.994 313 E CA 1.247 57.620 56.400 -0.045 0.000 0.801 313 E CB 0.012 29.702 29.700 -0.017 0.000 0.743 313 E HN 0.158 nan 8.360 nan 0.000 0.453 314 K N 0.473 120.797 120.400 -0.127 0.000 2.211 314 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 314 K C 1.978 178.525 176.600 -0.087 0.000 1.050 314 K CA 0.445 56.651 56.287 -0.135 0.000 0.945 314 K CB 0.115 32.472 32.500 -0.239 0.000 0.732 314 K HN 0.077 nan 8.250 nan 0.000 0.451 315 L N 0.924 122.104 121.223 -0.073 0.000 2.027 315 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 315 L C 2.355 179.214 176.870 -0.019 0.000 1.074 315 L CA 1.175 55.991 54.840 -0.040 0.000 0.745 315 L CB -1.010 41.029 42.059 -0.033 0.000 0.898 315 L HN -0.031 nan 8.230 nan 0.000 0.433 316 V N 0.723 120.626 119.914 -0.018 0.000 2.287 316 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 316 V C 2.646 178.744 176.094 0.008 0.000 1.053 316 V CA 2.028 64.327 62.300 -0.002 0.000 1.027 316 V CB -0.634 31.188 31.823 -0.001 0.000 0.646 316 V HN 0.639 nan 8.190 nan 0.000 0.447 317 E N 0.814 121.012 120.200 -0.003 0.000 2.110 317 E HA -0.327 4.023 4.350 -0.000 0.000 0.193 317 E C 2.190 178.805 176.600 0.025 0.000 0.988 317 E CA 1.874 58.278 56.400 0.006 0.000 0.804 317 E CB -0.370 29.320 29.700 -0.017 0.000 0.745 317 E HN 0.590 nan 8.360 nan 0.000 0.458 318 K N 0.996 121.399 120.400 0.006 0.000 2.365 318 K HA -0.097 4.223 4.320 -0.000 0.000 0.199 318 K C 2.234 178.899 176.600 0.108 0.000 1.045 318 K CA 0.972 57.280 56.287 0.035 0.000 0.962 318 K CB 0.136 32.631 32.500 -0.009 0.000 0.759 318 K HN -0.005 nan 8.250 nan 0.000 0.469 319 K N 0.692 121.133 120.400 0.069 0.000 2.284 319 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 319 K C 1.079 177.715 176.600 0.060 0.000 1.048 319 K CA 0.732 57.054 56.287 0.058 0.000 0.987 319 K CB 0.286 32.803 32.500 0.027 0.000 0.800 319 K HN 0.163 nan 8.250 nan 0.000 0.486 320 E N 0.045 120.286 120.200 0.069 0.000 2.077 320 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 320 E C 1.926 178.578 176.600 0.086 0.000 0.989 320 E CA 1.104 57.542 56.400 0.062 0.000 0.800 320 E CB -0.565 29.171 29.700 0.061 0.000 0.746 320 E HN 0.402 nan 8.360 nan 0.000 0.452 321 Y N 1.157 121.451 120.300 -0.009 0.000 2.181 321 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 321 Y C 2.173 178.068 175.900 -0.009 0.000 1.146 321 Y CA 1.028 59.123 58.100 -0.008 0.000 1.164 321 Y CB -0.023 38.431 38.460 -0.010 0.000 0.982 321 Y HN -0.039 nan 8.280 nan 0.000 0.515 322 L N 0.348 121.563 121.223 -0.014 0.000 2.395 322 L HA -0.083 4.257 4.340 -0.000 0.000 0.218 322 L C 2.191 178.997 176.870 -0.106 0.000 1.130 322 L CA 1.412 56.193 54.840 -0.098 0.000 0.826 322 L CB -0.557 41.513 42.059 0.017 0.000 0.941 322 L HN 0.283 nan 8.230 nan 0.000 0.451 323 Q N -0.847 118.913 119.800 -0.067 0.000 2.311 323 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 323 Q C 1.373 177.329 176.000 -0.074 0.000 0.954 323 Q CA 0.908 56.679 55.803 -0.054 0.000 0.885 323 Q CB 0.300 29.024 28.738 -0.023 0.000 0.963 323 Q HN 0.512 nan 8.270 nan 0.000 0.471 324 E N -1.139 118.994 120.200 -0.112 0.000 2.481 324 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 324 E C 1.191 177.686 176.600 -0.175 0.000 1.027 324 E CA -0.027 56.303 56.400 -0.117 0.000 0.900 324 E CB 0.448 30.091 29.700 -0.095 0.000 0.993 324 E HN 0.134 nan 8.360 nan 0.000 0.482 325 Q N 0.370 120.028 119.800 -0.236 0.000 2.297 325 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 325 Q C 1.788 177.708 176.000 -0.134 0.000 0.931 325 Q CA 0.532 56.196 55.803 -0.232 0.000 0.885 325 Q CB 0.391 28.939 28.738 -0.316 0.000 0.991 325 Q HN 0.248 nan 8.270 nan 0.000 0.498 326 L N -0.195 120.961 121.223 -0.112 0.000 2.049 326 L HA -0.121 4.219 4.340 -0.000 0.000 0.203 326 L C 2.036 178.869 176.870 -0.062 0.000 1.074 326 L CA 1.275 56.066 54.840 -0.082 0.000 0.749 326 L CB -0.209 41.807 42.059 -0.072 0.000 0.907 326 L HN 0.255 nan 8.230 nan 0.000 0.439 327 E N -0.022 120.143 120.200 -0.057 0.000 2.097 327 E HA -0.332 4.018 4.350 -0.000 0.000 0.196 327 E C 2.115 178.699 176.600 -0.026 0.000 1.000 327 E CA 1.736 58.114 56.400 -0.036 0.000 0.804 327 E CB -0.000 29.679 29.700 -0.035 0.000 0.740 327 E HN 0.337 nan 8.360 nan 0.000 0.454 328 Q N -0.653 119.123 119.800 -0.039 0.000 2.245 328 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 328 Q C 1.983 177.979 176.000 -0.006 0.000 0.955 328 Q CA 0.700 56.489 55.803 -0.025 0.000 0.870 328 Q CB 0.037 28.750 28.738 -0.041 0.000 0.945 328 Q HN 0.304 nan 8.270 nan 0.000 0.461 329 L N 0.212 121.424 121.223 -0.018 0.000 2.240 329 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 329 L C 2.144 179.041 176.870 0.046 0.000 1.106 329 L CA 1.233 56.076 54.840 0.005 0.000 0.793 329 L CB -0.034 42.005 42.059 -0.033 0.000 0.927 329 L HN 0.186 nan 8.230 nan 0.000 0.446 330 Q N -0.017 119.796 119.800 0.021 0.000 2.123 330 Q HA -0.167 4.173 4.340 -0.000 0.000 0.199 330 Q C 2.195 178.271 176.000 0.126 0.000 0.966 330 Q CA 1.622 57.463 55.803 0.063 0.000 0.845 330 Q CB 0.090 28.835 28.738 0.012 0.000 0.907 330 Q HN 0.655 nan 8.270 nan 0.000 0.439 331 R N -0.307 120.236 120.500 0.072 0.000 2.153 331 R HA -0.022 4.318 4.340 -0.000 0.000 0.218 331 R C 1.768 178.105 176.300 0.062 0.000 1.072 331 R CA 1.098 57.234 56.100 0.059 0.000 0.990 331 R CB -0.212 30.105 30.300 0.029 0.000 0.889 331 R HN -0.016 nan 8.270 nan 0.000 0.452 332 E N 0.698 120.942 120.200 0.073 0.000 2.152 332 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 332 E C 1.317 177.976 176.600 0.099 0.000 0.983 332 E CA 0.925 57.365 56.400 0.067 0.000 0.818 332 E CB -0.135 29.601 29.700 0.060 0.000 0.758 332 E HN 0.422 nan 8.360 nan 0.000 0.467 333 F N 0.563 120.506 119.950 -0.013 0.000 2.234 333 F HA 0.062 4.589 4.527 -0.000 0.000 0.296 333 F C 1.792 177.587 175.800 -0.009 0.000 1.089 333 F CA 1.183 59.176 58.000 -0.011 0.000 1.343 333 F CB -0.101 38.891 39.000 -0.012 0.000 1.040 333 F HN 0.012 nan 8.300 nan 0.000 0.498 334 N N 0.979 119.743 118.700 0.106 0.000 2.244 334 N HA -0.201 4.539 4.740 -0.000 0.000 0.183 334 N C 1.691 177.153 175.510 -0.081 0.000 1.016 334 N CA 1.307 54.363 53.050 0.010 0.000 0.866 334 N CB -0.225 38.313 38.487 0.085 0.000 0.980 334 N HN 0.438 nan 8.380 nan 0.000 0.430 335 K N 0.545 120.908 120.400 -0.060 0.000 2.442 335 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 335 K C 1.293 177.831 176.600 -0.104 0.000 1.042 335 K CA 0.823 57.072 56.287 -0.063 0.000 0.958 335 K CB 0.134 32.614 32.500 -0.033 0.000 0.766 335 K HN 0.044 nan 8.250 nan 0.000 0.474 336 L N 0.614 121.726 121.223 -0.185 0.000 2.471 336 L HA 0.202 4.542 4.340 -0.000 0.000 0.186 336 L C 0.614 177.341 176.870 -0.239 0.000 1.191 336 L CA 0.403 55.117 54.840 -0.210 0.000 0.835 336 L CB -0.491 41.423 42.059 -0.242 0.000 1.092 336 L HN 0.199 nan 8.230 nan 0.000 0.495 337 K N 0.000 120.163 120.400 -0.395 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 337 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543