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 3o3i_1_X DATA FIRST_RESID 276 DATA SEQUENCE SETVLDFMFN FYHQTEEHKF QEQVSKELIG LVVLTKYNNK TYRVDDIDWD DATA SEQUENCE QNPKSTFKKA DGSEVSFLEY YRKQYNQEIT DLKQPVLVSQ PKXXXXXXXX DATA SEQUENCE XXGPAMLIPE LCYLTGLT 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 276 S HA 0.000 nan 4.470 nan 0.000 0.327 276 S C 0.000 174.587 174.600 -0.022 0.000 1.055 276 S CA 0.000 58.061 58.200 -0.232 0.000 1.107 276 S CB 0.000 62.779 63.200 -0.701 0.000 0.593 277 E N 1.397 121.638 120.200 0.068 0.000 2.398 277 E HA 0.503 4.853 4.350 -0.000 0.000 0.263 277 E C 0.584 177.332 176.600 0.247 0.000 1.046 277 E CA -0.108 56.389 56.400 0.162 0.000 0.908 277 E CB 0.282 30.076 29.700 0.156 0.000 0.963 277 E HN 0.611 nan 8.360 nan 0.000 0.431 278 T N -0.635 114.057 114.554 0.229 0.000 2.824 278 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 278 T C 1.223 176.014 174.700 0.152 0.000 0.975 278 T CA -0.635 61.568 62.100 0.172 0.000 0.966 278 T CB 1.221 70.140 68.868 0.085 0.000 1.054 278 T HN 0.328 nan 8.240 nan 0.000 0.533 279 V N 1.022 120.981 119.914 0.076 0.000 2.490 279 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 279 V C 2.484 178.681 176.094 0.172 0.000 1.061 279 V CA 1.480 63.828 62.300 0.080 0.000 1.064 279 V CB -1.104 30.700 31.823 -0.031 0.000 0.670 279 V HN 0.795 nan 8.190 nan 0.000 0.461 280 L N 0.446 121.752 121.223 0.138 0.000 2.056 280 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 280 L C 2.066 179.114 176.870 0.297 0.000 1.078 280 L CA 2.031 56.995 54.840 0.207 0.000 0.749 280 L CB -0.778 41.369 42.059 0.148 0.000 0.901 280 L HN 0.276 nan 8.230 nan 0.000 0.433 281 D N -0.895 119.647 120.400 0.238 0.000 2.117 281 D HA -0.250 4.390 4.640 -0.000 0.000 0.197 281 D C 2.002 178.462 176.300 0.267 0.000 0.987 281 D CA 1.536 55.678 54.000 0.237 0.000 0.829 281 D CB -0.379 40.534 40.800 0.189 0.000 0.961 281 D HN 0.407 nan 8.370 nan 0.000 0.460 282 F N 0.951 120.973 119.950 0.120 0.000 2.126 282 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 282 F C 2.333 178.179 175.800 0.077 0.000 1.096 282 F CA 1.252 59.306 58.000 0.091 0.000 1.255 282 F CB -0.218 38.813 39.000 0.052 0.000 0.997 282 F HN -0.152 nan 8.300 nan 0.000 0.479 283 M N -1.267 118.418 119.600 0.143 0.000 2.202 283 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 283 M C 0.959 177.104 176.300 -0.257 0.000 1.063 283 M CA 1.682 56.927 55.300 -0.091 0.000 1.097 283 M CB -0.427 32.139 32.600 -0.057 0.000 1.382 283 M HN 0.115 nan 8.290 nan 0.000 0.413 284 F N -0.994 118.991 119.950 0.059 0.000 2.668 284 F HA 0.200 4.727 4.527 0.000 0.000 0.301 284 F C 1.236 176.931 175.800 -0.175 0.000 1.106 284 F CA -0.218 57.743 58.000 -0.064 0.000 1.289 284 F CB -0.032 38.935 39.000 -0.055 0.000 1.006 284 F HN 0.102 nan 8.300 nan 0.000 0.535 285 N N -1.160 117.561 118.700 0.034 0.000 2.380 285 N HA 0.055 4.795 4.740 -0.000 0.000 0.227 285 N C 2.008 177.560 175.510 0.069 0.000 1.139 285 N CA 0.784 53.923 53.050 0.147 0.000 0.843 285 N CB -0.494 38.059 38.487 0.110 0.000 1.327 285 N HN 0.240 nan 8.380 nan 0.000 0.470 286 F N 0.155 119.946 119.950 -0.265 0.000 2.039 286 F HA 0.103 4.630 4.527 -0.000 0.000 0.294 286 F C 0.793 176.600 175.800 0.013 0.000 1.130 286 F CA 0.964 58.741 58.000 -0.372 0.000 1.189 286 F CB -0.571 37.718 39.000 -1.185 0.000 0.983 286 F HN 0.046 nan 8.300 nan 0.000 0.471 287 Y N -0.105 120.138 120.300 -0.095 0.000 2.406 287 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 287 Y C -0.474 175.556 175.900 0.217 0.000 0.975 287 Y CA -1.667 56.470 58.100 0.062 0.000 1.056 287 Y CB 0.964 39.400 38.460 -0.040 0.000 1.210 287 Y HN 0.377 nan 8.280 nan 0.000 0.448 288 H N 4.705 123.571 119.070 -0.342 0.000 2.519 288 H HA 0.374 4.930 4.556 -0.000 0.000 0.316 288 H C -0.999 174.255 175.328 -0.123 0.000 1.065 288 H CA -0.744 55.224 56.048 -0.133 0.000 1.264 288 H CB 2.006 31.679 29.762 -0.149 0.000 1.413 288 H HN 0.481 nan 8.280 nan 0.000 0.465 289 Q N 1.590 121.493 119.800 0.172 0.000 2.271 289 Q HA 0.128 4.468 4.340 -0.000 0.000 0.268 289 Q C 0.294 176.344 176.000 0.083 0.000 1.021 289 Q CA -0.518 55.386 55.803 0.169 0.000 0.802 289 Q CB 2.088 31.015 28.738 0.315 0.000 1.282 289 Q HN 0.643 nan 8.270 nan 0.000 0.431 290 T N 1.745 116.330 114.554 0.051 0.000 3.014 290 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 290 T C 0.050 174.759 174.700 0.016 0.000 1.078 290 T CA 0.727 62.835 62.100 0.012 0.000 1.135 290 T CB 0.123 68.998 68.868 0.012 0.000 0.895 290 T HN 0.554 nan 8.240 nan 0.000 0.480 291 E N 1.511 121.742 120.200 0.052 0.000 2.257 291 E HA 0.148 4.498 4.350 -0.000 0.000 0.278 291 E C 0.912 177.554 176.600 0.070 0.000 1.049 291 E CA -0.007 56.428 56.400 0.058 0.000 0.876 291 E CB 1.163 30.907 29.700 0.073 0.000 1.035 291 E HN 0.198 nan 8.360 nan 0.000 0.419 292 E N 3.254 123.479 120.200 0.042 0.000 2.072 292 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 292 E C 1.188 177.810 176.600 0.035 0.000 0.985 292 E CA 1.647 58.062 56.400 0.024 0.000 0.801 292 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 292 E HN 0.794 nan 8.360 nan 0.000 0.452 293 H N -0.054 118.984 119.070 -0.053 0.000 2.395 293 H HA 0.134 4.690 4.556 -0.000 0.000 0.299 293 H C 1.622 176.904 175.328 -0.077 0.000 1.070 293 H CA 1.618 57.610 56.048 -0.094 0.000 1.356 293 H CB 0.253 29.973 29.762 -0.069 0.000 1.401 293 H HN 0.016 nan 8.280 nan 0.000 0.524 294 K N -0.778 119.621 120.400 -0.002 0.000 2.155 294 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 294 K C 1.856 178.441 176.600 -0.026 0.000 1.052 294 K CA 0.995 57.264 56.287 -0.030 0.000 0.948 294 K CB -0.146 32.391 32.500 0.060 0.000 0.728 294 K HN 0.239 nan 8.250 nan 0.000 0.448 295 F N 2.406 122.282 119.950 -0.122 0.000 2.102 295 F HA -0.205 4.322 4.527 0.000 0.000 0.298 295 F C 2.140 177.809 175.800 -0.218 0.000 1.105 295 F CA 1.563 59.487 58.000 -0.126 0.000 1.239 295 F CB -0.013 38.908 39.000 -0.132 0.000 0.991 295 F HN -0.008 nan 8.300 nan 0.000 0.474 296 Q N -0.041 119.531 119.800 -0.380 0.000 2.172 296 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 296 Q C 2.156 177.900 176.000 -0.427 0.000 0.964 296 Q CA 1.613 56.972 55.803 -0.741 0.000 0.855 296 Q CB -0.290 27.716 28.738 -1.220 0.000 0.918 296 Q HN 0.724 nan 8.270 nan 0.000 0.444 297 E N -0.091 119.869 120.200 -0.399 0.000 2.112 297 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 297 E C 2.039 178.526 176.600 -0.188 0.000 0.979 297 E CA 0.997 57.231 56.400 -0.277 0.000 0.814 297 E CB -0.218 29.293 29.700 -0.314 0.000 0.762 297 E HN 0.032 nan 8.360 nan 0.000 0.460 298 Q N 0.608 120.276 119.800 -0.220 0.000 2.083 298 Q HA -0.051 4.288 4.340 -0.000 0.000 0.198 298 Q C 2.355 178.245 176.000 -0.183 0.000 0.969 298 Q CA 1.378 57.055 55.803 -0.211 0.000 0.838 298 Q CB -0.521 28.082 28.738 -0.225 0.000 0.900 298 Q HN 0.449 nan 8.270 nan 0.000 0.436 299 V N 0.742 120.500 119.914 -0.260 0.000 2.343 299 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 299 V C 2.640 178.740 176.094 0.010 0.000 1.051 299 V CA 2.289 64.492 62.300 -0.162 0.000 1.036 299 V CB -0.930 30.716 31.823 -0.294 0.000 0.654 299 V HN 0.675 nan 8.190 nan 0.000 0.451 300 S N 0.241 115.974 115.700 0.055 0.000 2.368 300 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 300 S C 2.248 176.856 174.600 0.012 0.000 1.030 300 S CA 2.313 60.559 58.200 0.077 0.000 0.999 300 S CB -0.313 62.957 63.200 0.116 0.000 0.844 300 S HN 0.645 nan 8.310 nan 0.000 0.459 301 K N 0.301 120.687 120.400 -0.024 0.000 2.097 301 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 301 K C 2.196 178.788 176.600 -0.014 0.000 1.050 301 K CA 1.890 58.158 56.287 -0.033 0.000 0.938 301 K CB -1.883 30.577 32.500 -0.065 0.000 0.718 301 K HN 0.816 nan 8.250 nan 0.000 0.442 302 E N 0.599 120.805 120.200 0.011 0.000 2.112 302 E HA 0.155 4.505 4.350 -0.000 0.000 0.190 302 E C 2.095 178.731 176.600 0.061 0.000 0.979 302 E CA 1.156 57.605 56.400 0.082 0.000 0.814 302 E CB -0.319 29.501 29.700 0.200 0.000 0.762 302 E HN 0.535 nan 8.360 nan 0.000 0.460 303 L N -0.629 120.614 121.223 0.033 0.000 2.221 303 L HA 0.273 4.613 4.340 -0.000 0.000 0.202 303 L C 1.082 177.915 176.870 -0.062 0.000 1.074 303 L CA -0.099 54.712 54.840 -0.049 0.000 0.795 303 L CB 0.176 42.209 42.059 -0.043 0.000 0.960 303 L HN 0.180 nan 8.230 nan 0.000 0.458 304 I N 1.073 121.621 120.570 -0.036 0.000 2.671 304 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 304 I C 1.170 177.266 176.117 -0.035 0.000 1.148 304 I CA 1.028 62.306 61.300 -0.036 0.000 1.386 304 I CB 0.097 38.085 38.000 -0.019 0.000 1.406 304 I HN 0.409 nan 8.210 nan 0.000 0.540 305 G N 5.245 114.021 108.800 -0.040 0.000 2.428 305 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.199 305 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.199 305 G C 0.155 175.027 174.900 -0.046 0.000 1.005 305 G CA -0.713 44.366 45.100 -0.036 0.000 0.671 305 G HN 0.403 nan 8.290 nan 0.000 0.485 306 L N 1.565 122.748 121.223 -0.066 0.000 2.436 306 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 306 L C 0.688 177.517 176.870 -0.067 0.000 1.168 306 L CA -0.785 54.005 54.840 -0.084 0.000 0.815 306 L CB 1.368 43.342 42.059 -0.141 0.000 1.109 306 L HN -0.049 nan 8.230 nan 0.000 0.462 307 V N 2.922 122.800 119.914 -0.061 0.000 2.407 307 V HA 0.283 4.403 4.120 -0.000 0.000 0.278 307 V C 0.073 176.141 176.094 -0.042 0.000 1.037 307 V CA -0.536 61.739 62.300 -0.041 0.000 0.900 307 V CB 1.708 33.507 31.823 -0.040 0.000 0.983 307 V HN 0.519 nan 8.190 nan 0.000 0.459 308 V N 4.389 124.295 119.914 -0.013 0.000 2.581 308 V HA 0.750 4.869 4.120 -0.000 0.000 0.303 308 V C -0.679 175.432 176.094 0.028 0.000 1.041 308 V CA -0.993 61.301 62.300 -0.010 0.000 0.907 308 V CB 1.704 33.505 31.823 -0.038 0.000 0.994 308 V HN 0.657 nan 8.190 nan 0.000 0.442 309 L N 4.822 126.056 121.223 0.019 0.000 2.287 309 L HA 0.719 5.059 4.340 -0.000 0.000 0.287 309 L C 0.584 177.402 176.870 -0.087 0.000 1.022 309 L CA 0.187 55.031 54.840 0.006 0.000 0.814 309 L CB 1.562 43.654 42.059 0.054 0.000 1.217 309 L HN 1.052 nan 8.230 nan 0.000 0.420 310 T N 1.278 115.723 114.554 -0.181 0.000 2.884 310 T HA 0.264 4.614 4.350 -0.000 0.000 0.298 310 T C 0.875 175.241 174.700 -0.557 0.000 0.998 310 T CA -0.164 61.641 62.100 -0.492 0.000 1.124 310 T CB 0.658 69.033 68.868 -0.821 0.000 0.931 310 T HN 0.758 nan 8.240 nan 0.000 0.531 311 K N 1.165 121.199 120.400 -0.610 0.000 2.459 311 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 311 K C 1.150 177.637 176.600 -0.187 0.000 1.030 311 K CA 0.556 56.608 56.287 -0.393 0.000 1.026 311 K CB -0.550 31.599 32.500 -0.586 0.000 0.809 311 K HN 0.864 nan 8.250 nan 0.000 0.504 312 Y N -2.198 117.978 120.300 -0.206 0.000 2.462 312 Y HA 0.411 4.961 4.550 -0.000 0.000 0.253 312 Y C -0.062 175.698 175.900 -0.233 0.000 1.095 312 Y CA -1.125 56.836 58.100 -0.232 0.000 1.283 312 Y CB 0.244 38.448 38.460 -0.427 0.000 1.138 312 Y HN -0.046 nan 8.280 nan 0.000 0.522 313 N N 1.556 119.947 118.700 -0.515 0.000 2.369 313 N HA 0.068 4.808 4.740 -0.000 0.000 0.287 313 N C -1.189 174.204 175.510 -0.195 0.000 1.067 313 N CA -0.481 52.445 53.050 -0.207 0.000 0.888 313 N CB 1.076 39.507 38.487 -0.094 0.000 1.616 313 N HN 0.356 nan 8.380 nan 0.000 0.482 314 N N 2.010 120.664 118.700 -0.076 0.000 2.926 314 N HA -0.015 4.725 4.740 -0.000 0.000 0.284 314 N C -0.812 174.638 175.510 -0.099 0.000 1.303 314 N CA 0.348 53.355 53.050 -0.071 0.000 1.062 314 N CB -0.221 38.249 38.487 -0.029 0.000 1.389 314 N HN 0.373 nan 8.380 nan 0.000 0.538 315 K N 0.215 120.527 120.400 -0.147 0.000 2.207 315 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 315 K C -0.136 176.246 176.600 -0.362 0.000 0.941 315 K CA -0.699 55.428 56.287 -0.266 0.000 0.825 315 K CB 1.608 33.924 32.500 -0.308 0.000 1.119 315 K HN 0.238 nan 8.250 nan 0.000 0.430 316 T N -0.594 113.706 114.554 -0.422 0.000 2.902 316 T HA 0.520 4.869 4.350 -0.000 0.000 0.283 316 T C -0.672 173.707 174.700 -0.534 0.000 1.009 316 T CA -0.670 61.236 62.100 -0.323 0.000 1.051 316 T CB 0.379 69.147 68.868 -0.166 0.000 0.999 316 T HN 0.381 nan 8.240 nan 0.000 0.474 317 Y N -0.235 120.023 120.300 -0.069 0.000 2.477 317 Y HA 0.526 5.076 4.550 -0.000 0.000 0.347 317 Y C 0.423 176.283 175.900 -0.066 0.000 0.981 317 Y CA -1.328 56.735 58.100 -0.062 0.000 1.033 317 Y CB 2.012 40.433 38.460 -0.066 0.000 1.245 317 Y HN 0.593 nan 8.280 nan 0.000 0.455 318 R N 2.324 122.877 120.500 0.087 0.000 2.210 318 R HA 0.401 4.740 4.340 -0.000 0.000 0.338 318 R C -1.006 175.305 176.300 0.019 0.000 1.062 318 R CA -0.423 55.693 56.100 0.027 0.000 0.902 318 R CB 0.776 31.079 30.300 0.005 0.000 1.050 318 R HN 0.648 nan 8.270 nan 0.000 0.461 319 V N 5.750 125.655 119.914 -0.015 0.000 2.415 319 V HA 0.034 4.154 4.120 -0.000 0.000 0.267 319 V C -0.211 175.857 176.094 -0.044 0.000 1.042 319 V CA 0.306 62.577 62.300 -0.048 0.000 1.000 319 V CB 0.745 32.517 31.823 -0.085 0.000 1.015 319 V HN 0.947 nan 8.190 nan 0.000 0.478 320 D N 3.322 123.699 120.400 -0.039 0.000 2.469 320 D HA 0.339 4.979 4.640 -0.000 0.000 0.215 320 D C -0.151 176.131 176.300 -0.030 0.000 1.154 320 D CA -0.215 53.767 54.000 -0.029 0.000 0.832 320 D CB 0.414 41.205 40.800 -0.016 0.000 1.008 320 D HN 0.509 nan 8.370 nan 0.000 0.506 321 D N -0.282 120.088 120.400 -0.050 0.000 2.728 321 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 321 D C -1.620 174.615 176.300 -0.108 0.000 1.225 321 D CA -0.506 53.464 54.000 -0.050 0.000 0.748 321 D CB 1.695 42.477 40.800 -0.030 0.000 1.326 321 D HN -0.023 nan 8.370 nan 0.000 0.426 322 I N 1.710 122.204 120.570 -0.127 0.000 2.410 322 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 322 I C -0.493 175.408 176.117 -0.360 0.000 1.009 322 I CA -0.711 60.393 61.300 -0.326 0.000 1.111 322 I CB 1.802 39.514 38.000 -0.480 0.000 1.262 322 I HN 0.123 nan 8.210 nan 0.000 0.443 323 D N 6.099 126.304 120.400 -0.324 0.000 2.422 323 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 323 D C 0.317 176.503 176.300 -0.190 0.000 1.190 323 D CA -0.192 53.711 54.000 -0.162 0.000 0.905 323 D CB 0.547 41.296 40.800 -0.085 0.000 1.034 323 D HN 0.423 nan 8.370 nan 0.000 0.507 324 W N 1.765 123.080 121.300 0.025 0.000 2.937 324 W HA 0.041 4.701 4.660 -0.000 0.000 0.245 324 W C 1.175 177.726 176.519 0.054 0.000 1.306 324 W CA -0.321 57.050 57.345 0.043 0.000 1.470 324 W CB 0.515 30.006 29.460 0.051 0.000 1.132 324 W HN 0.294 nan 8.180 nan 0.000 0.675 325 D N -0.632 119.895 120.400 0.212 0.000 2.349 325 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 325 D C 0.476 176.850 176.300 0.123 0.000 1.063 325 D CA 0.542 54.636 54.000 0.158 0.000 0.847 325 D CB 0.157 41.036 40.800 0.131 0.000 0.933 325 D HN 0.256 nan 8.370 nan 0.000 0.513 326 Q N 0.379 120.239 119.800 0.100 0.000 2.387 326 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 326 Q C -0.641 175.408 176.000 0.082 0.000 1.089 326 Q CA -0.855 55.014 55.803 0.109 0.000 0.824 326 Q CB 2.204 31.016 28.738 0.123 0.000 1.367 326 Q HN 0.058 nan 8.270 nan 0.000 0.443 327 N N -1.102 117.677 118.700 0.131 0.000 2.902 327 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 327 N C -2.675 172.949 175.510 0.191 0.000 1.450 327 N CA -1.553 51.560 53.050 0.105 0.000 0.819 327 N CB 0.630 39.181 38.487 0.107 0.000 1.540 327 N HN 0.031 nan 8.380 nan 0.000 0.545 328 P HA -0.057 nan 4.420 nan 0.000 0.228 328 P C 0.223 177.718 177.300 0.326 0.000 1.151 328 P CA 1.238 64.484 63.100 0.244 0.000 0.770 328 P CB 0.153 31.930 31.700 0.129 0.000 0.786 329 K N -1.288 119.250 120.400 0.230 0.000 2.393 329 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 329 K C 0.613 177.301 176.600 0.147 0.000 1.026 329 K CA 0.107 56.492 56.287 0.165 0.000 1.064 329 K CB 0.087 32.651 32.500 0.106 0.000 0.833 329 K HN 0.094 nan 8.250 nan 0.000 0.521 330 S N 0.968 116.810 115.700 0.236 0.000 2.579 330 S HA 0.032 4.502 4.470 -0.000 0.000 0.275 330 S C 0.280 174.825 174.600 -0.090 0.000 1.345 330 S CA 0.006 58.304 58.200 0.163 0.000 1.031 330 S CB 1.237 64.629 63.200 0.320 0.000 0.892 330 S HN 0.161 nan 8.310 nan 0.000 0.529 331 T N 1.429 115.890 114.554 -0.155 0.000 2.940 331 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 331 T C -0.943 173.607 174.700 -0.248 0.000 1.033 331 T CA -0.833 61.087 62.100 -0.299 0.000 1.033 331 T CB 0.293 69.040 68.868 -0.202 0.000 1.079 331 T HN 0.463 nan 8.240 nan 0.000 0.496 332 F N 0.403 120.081 119.950 -0.454 0.000 2.650 332 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 332 F C -0.791 174.880 175.800 -0.215 0.000 1.091 332 F CA -1.409 56.406 58.000 -0.309 0.000 0.962 332 F CB 1.473 40.268 39.000 -0.342 0.000 1.363 332 F HN 0.482 nan 8.300 nan 0.000 0.482 333 K N 2.496 122.883 120.400 -0.021 0.000 2.234 333 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 333 K C -0.697 175.902 176.600 -0.003 0.000 1.038 333 K CA -0.566 55.665 56.287 -0.094 0.000 0.888 333 K CB 0.975 33.464 32.500 -0.019 0.000 1.091 333 K HN 0.730 nan 8.250 nan 0.000 0.467 334 K N 1.503 121.814 120.400 -0.148 0.000 2.149 334 K HA 0.114 4.434 4.320 -0.000 0.000 0.245 334 K C 1.112 177.728 176.600 0.026 0.000 1.024 334 K CA 0.069 56.343 56.287 -0.021 0.000 0.899 334 K CB 0.761 33.208 32.500 -0.089 0.000 1.038 334 K HN 0.711 nan 8.250 nan 0.000 0.496 335 A N 1.615 124.471 122.820 0.059 0.000 1.978 335 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 335 A C 1.499 179.095 177.584 0.021 0.000 1.170 335 A CA 2.133 54.197 52.037 0.046 0.000 0.636 335 A CB -0.548 18.487 19.000 0.058 0.000 0.810 335 A HN 0.930 nan 8.150 nan 0.000 0.448 336 D N -2.275 118.130 120.400 0.009 0.000 2.347 336 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 336 D C 1.218 177.506 176.300 -0.019 0.000 0.976 336 D CA 1.135 55.132 54.000 -0.005 0.000 0.884 336 D CB -0.273 40.521 40.800 -0.010 0.000 0.915 336 D HN 0.824 nan 8.370 nan 0.000 0.526 337 G N 0.876 109.658 108.800 -0.029 0.000 2.179 337 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 337 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 337 G C 0.289 175.150 174.900 -0.066 0.000 0.990 337 G CA 0.260 45.336 45.100 -0.039 0.000 0.646 337 G HN 0.699 nan 8.290 nan 0.000 0.517 338 S N -0.535 115.112 115.700 -0.088 0.000 2.585 338 S HA 0.760 5.230 4.470 -0.000 0.000 0.277 338 S C -0.013 174.470 174.600 -0.193 0.000 1.241 338 S CA 0.667 58.797 58.200 -0.117 0.000 1.041 338 S CB 1.898 65.036 63.200 -0.104 0.000 0.987 338 S HN 1.624 nan 8.310 nan 0.000 0.512 339 E N 0.640 120.722 120.200 -0.198 0.000 2.174 339 E HA 0.605 4.955 4.350 -0.000 0.000 0.282 339 E C -0.219 176.188 176.600 -0.322 0.000 0.992 339 E CA -0.850 55.384 56.400 -0.277 0.000 0.803 339 E CB 0.890 30.475 29.700 -0.190 0.000 1.090 339 E HN 1.562 nan 8.360 nan 0.000 0.396 340 V N -0.432 119.166 119.914 -0.527 0.000 2.876 340 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 340 V C 0.389 176.192 176.094 -0.486 0.000 1.085 340 V CA -0.401 61.632 62.300 -0.445 0.000 0.945 340 V CB 1.411 32.997 31.823 -0.396 0.000 1.017 340 V HN 0.979 nan 8.190 nan 0.000 0.428 341 S N 2.101 117.655 115.700 -0.243 0.000 2.614 341 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 341 S C 0.584 175.171 174.600 -0.020 0.000 1.303 341 S CA -0.189 57.910 58.200 -0.168 0.000 1.000 341 S CB 0.503 63.687 63.200 -0.028 0.000 0.935 341 S HN 0.620 nan 8.310 nan 0.000 0.551 342 F N 0.411 120.524 119.950 0.271 0.000 2.171 342 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 342 F C 2.073 178.112 175.800 0.397 0.000 1.090 342 F CA 0.707 58.952 58.000 0.407 0.000 1.293 342 F CB -1.028 38.178 39.000 0.344 0.000 1.013 342 F HN 0.424 nan 8.300 nan 0.000 0.486 343 L N 0.239 121.703 121.223 0.401 0.000 1.990 343 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 343 L C 2.314 179.309 176.870 0.208 0.000 1.072 343 L CA 1.883 56.880 54.840 0.262 0.000 0.755 343 L CB -0.771 41.385 42.059 0.162 0.000 0.889 343 L HN 0.143 nan 8.230 nan 0.000 0.432 344 E N -2.091 118.197 120.200 0.146 0.000 2.051 344 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 344 E C 2.083 178.730 176.600 0.079 0.000 0.991 344 E CA 1.489 57.934 56.400 0.073 0.000 0.799 344 E CB -0.353 29.353 29.700 0.010 0.000 0.748 344 E HN 0.465 nan 8.360 nan 0.000 0.449 345 Y N 0.446 120.738 120.300 -0.013 0.000 2.053 345 Y HA -0.329 4.221 4.550 -0.000 0.000 0.277 345 Y C 1.841 177.655 175.900 -0.144 0.000 1.159 345 Y CA 1.844 59.880 58.100 -0.107 0.000 1.125 345 Y CB -0.489 37.931 38.460 -0.067 0.000 0.969 345 Y HN 0.073 nan 8.280 nan 0.000 0.492 346 Y N -0.331 120.012 120.300 0.071 0.000 2.439 346 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 346 Y C 2.705 178.572 175.900 -0.056 0.000 1.130 346 Y CA 1.310 59.376 58.100 -0.057 0.000 1.254 346 Y CB -0.434 38.002 38.460 -0.040 0.000 1.000 346 Y HN 0.084 nan 8.280 nan 0.000 0.554 347 R N 0.746 121.301 120.500 0.092 0.000 2.062 347 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 347 R C 1.871 178.152 176.300 -0.032 0.000 1.128 347 R CA 1.375 57.500 56.100 0.041 0.000 0.960 347 R CB 0.025 30.353 30.300 0.047 0.000 0.855 347 R HN 0.200 nan 8.270 nan 0.000 0.432 348 K N -0.459 119.886 120.400 -0.092 0.000 2.076 348 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 348 K C 2.159 178.619 176.600 -0.234 0.000 1.051 348 K CA 1.216 57.421 56.287 -0.137 0.000 0.949 348 K CB 0.034 32.456 32.500 -0.129 0.000 0.726 348 K HN 0.035 nan 8.250 nan 0.000 0.443 349 Q N -0.541 119.009 119.800 -0.416 0.000 2.123 349 Q HA -0.021 4.319 4.340 -0.000 0.000 0.196 349 Q C 0.539 176.130 176.000 -0.683 0.000 0.958 349 Q CA 1.515 56.905 55.803 -0.688 0.000 0.841 349 Q CB 0.345 28.350 28.738 -1.221 0.000 0.915 349 Q HN 0.385 nan 8.270 nan 0.000 0.455 350 Y N -1.400 118.799 120.300 -0.167 0.000 2.563 350 Y HA 0.308 4.857 4.550 -0.000 0.000 0.250 350 Y C 0.098 175.992 175.900 -0.010 0.000 1.126 350 Y CA -0.240 57.833 58.100 -0.045 0.000 1.231 350 Y CB 0.496 38.954 38.460 -0.003 0.000 1.288 350 Y HN 0.032 nan 8.280 nan 0.000 0.537 351 N N 1.943 120.692 118.700 0.080 0.000 2.725 351 N HA -0.196 4.543 4.740 -0.000 0.000 0.251 351 N C -1.215 174.350 175.510 0.090 0.000 1.031 351 N CA 0.479 53.568 53.050 0.066 0.000 0.720 351 N CB -0.604 37.911 38.487 0.048 0.000 0.930 351 N HN 0.238 nan 8.380 nan 0.000 0.543 352 Q N 0.819 120.683 119.800 0.107 0.000 2.368 352 Q HA 0.224 4.564 4.340 -0.000 0.000 0.263 352 Q C -0.502 175.534 176.000 0.059 0.000 1.009 352 Q CA -0.341 55.505 55.803 0.071 0.000 0.818 352 Q CB 1.193 29.946 28.738 0.025 0.000 1.239 352 Q HN 0.301 nan 8.270 nan 0.000 0.464 353 E N 3.328 123.552 120.200 0.041 0.000 2.105 353 E HA 0.266 4.616 4.350 -0.000 0.000 0.285 353 E C 0.051 176.664 176.600 0.021 0.000 1.055 353 E CA -0.369 56.055 56.400 0.040 0.000 0.843 353 E CB 1.022 30.743 29.700 0.035 0.000 1.067 353 E HN 0.488 nan 8.360 nan 0.000 0.398 354 I N 2.648 123.235 120.570 0.028 0.000 2.396 354 I HA -0.042 4.128 4.170 -0.000 0.000 0.289 354 I C 1.791 177.921 176.117 0.021 0.000 1.056 354 I CA 0.089 61.393 61.300 0.007 0.000 1.365 354 I CB 0.755 38.764 38.000 0.015 0.000 1.407 354 I HN 0.502 nan 8.210 nan 0.000 0.509 355 T N 0.128 114.687 114.554 0.010 0.000 3.010 355 T HA 0.021 4.370 4.350 -0.000 0.000 0.252 355 T C 0.647 175.354 174.700 0.012 0.000 1.047 355 T CA 0.037 62.145 62.100 0.012 0.000 1.140 355 T CB 0.034 68.905 68.868 0.005 0.000 0.885 355 T HN 0.428 nan 8.240 nan 0.000 0.464 356 D N 0.734 121.140 120.400 0.009 0.000 2.316 356 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 356 D C 0.286 176.605 176.300 0.031 0.000 1.171 356 D CA -0.651 53.357 54.000 0.014 0.000 0.856 356 D CB 1.250 42.058 40.800 0.014 0.000 1.090 356 D HN 0.033 nan 8.370 nan 0.000 0.476 357 L N 3.458 124.704 121.223 0.038 0.000 2.554 357 L HA 0.195 4.535 4.340 -0.000 0.000 0.225 357 L C 1.914 178.825 176.870 0.069 0.000 1.104 357 L CA 0.662 55.535 54.840 0.056 0.000 0.866 357 L CB 0.039 42.130 42.059 0.053 0.000 1.047 357 L HN 0.336 nan 8.230 nan 0.000 0.468 358 K N -0.138 120.306 120.400 0.073 0.000 2.393 358 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 358 K C 0.455 177.141 176.600 0.143 0.000 1.026 358 K CA -0.113 56.236 56.287 0.104 0.000 1.064 358 K CB 0.250 32.807 32.500 0.096 0.000 0.833 358 K HN 0.419 nan 8.250 nan 0.000 0.521 359 Q N 1.956 121.825 119.800 0.115 0.000 2.373 359 Q HA 0.174 4.514 4.340 -0.000 0.000 0.255 359 Q C -2.435 173.576 176.000 0.017 0.000 0.980 359 Q CA -1.832 54.034 55.803 0.105 0.000 0.882 359 Q CB 0.088 28.865 28.738 0.065 0.000 1.249 359 Q HN -0.143 nan 8.270 nan 0.000 0.438 360 P HA 0.109 nan 4.420 nan 0.000 0.279 360 P C -0.807 176.320 177.300 -0.288 0.000 1.282 360 P CA -0.534 62.414 63.100 -0.253 0.000 0.788 360 P CB 0.711 31.962 31.700 -0.748 0.000 1.139 361 V N 0.948 120.672 119.914 -0.317 0.000 2.448 361 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 361 V C 0.531 176.421 176.094 -0.340 0.000 1.025 361 V CA -0.750 61.341 62.300 -0.348 0.000 0.859 361 V CB 1.008 32.605 31.823 -0.378 0.000 0.988 361 V HN 0.314 nan 8.190 nan 0.000 0.431 362 L N 4.835 125.862 121.223 -0.328 0.000 2.417 362 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 362 L C 0.034 176.763 176.870 -0.236 0.000 1.158 362 L CA -0.276 54.400 54.840 -0.273 0.000 0.819 362 L CB 1.131 43.045 42.059 -0.241 0.000 1.112 362 L HN 0.529 nan 8.230 nan 0.000 0.458 363 V N 1.437 121.245 119.914 -0.176 0.000 2.588 363 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 363 V C -0.563 175.473 176.094 -0.096 0.000 1.042 363 V CA -0.074 62.146 62.300 -0.134 0.000 0.877 363 V CB 2.013 33.780 31.823 -0.094 0.000 0.996 363 V HN 0.767 nan 8.190 nan 0.000 0.425 364 S N 5.595 121.243 115.700 -0.085 0.000 2.552 364 S HA 0.574 5.044 4.470 -0.000 0.000 0.314 364 S C -0.747 173.855 174.600 0.003 0.000 1.099 364 S CA -0.677 57.509 58.200 -0.022 0.000 1.070 364 S CB 1.354 64.569 63.200 0.026 0.000 0.998 364 S HN 0.873 nan 8.310 nan 0.000 0.474 365 Q N 4.463 124.270 119.800 0.011 0.000 2.256 365 Q HA 0.469 4.809 4.340 -0.000 0.000 0.254 365 Q C -1.957 174.060 176.000 0.029 0.000 0.916 365 Q CA -1.576 54.236 55.803 0.015 0.000 0.932 365 Q CB 1.191 29.933 28.738 0.007 0.000 1.207 365 Q HN 0.588 nan 8.270 nan 0.000 0.426 366 P HA 0.383 nan 4.420 nan 0.000 0.325 366 P C -0.680 176.632 177.300 0.020 0.000 1.298 366 P CA -0.605 62.515 63.100 0.033 0.000 0.771 366 P CB 1.035 32.759 31.700 0.041 0.000 1.389 379 P HA 0.671 nan 4.420 nan 0.000 0.279 379 P C -0.022 177.244 177.300 -0.056 0.000 1.252 379 P CA -0.360 62.728 63.100 -0.020 0.000 0.811 379 P CB 1.717 33.403 31.700 -0.024 0.000 1.035 380 A N 3.136 125.909 122.820 -0.078 0.000 2.320 380 A HA 0.538 4.858 4.320 -0.000 0.000 0.287 380 A C 0.213 177.663 177.584 -0.223 0.000 1.181 380 A CA -0.531 51.406 52.037 -0.166 0.000 0.831 380 A CB -0.151 18.733 19.000 -0.193 0.000 1.102 380 A HN 0.404 nan 8.150 nan 0.000 0.513 381 M N 3.875 123.328 119.600 -0.245 0.000 2.063 381 M HA 0.355 4.835 4.480 -0.000 0.000 0.348 381 M C -0.884 175.185 176.300 -0.386 0.000 1.180 381 M CA 0.020 55.151 55.300 -0.282 0.000 1.059 381 M CB 0.017 32.511 32.600 -0.176 0.000 1.544 381 M HN 0.489 nan 8.290 nan 0.000 0.447 382 L N 3.946 124.940 121.223 -0.383 0.000 2.317 382 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 382 L C -0.293 176.350 176.870 -0.379 0.000 1.024 382 L CA -0.877 53.750 54.840 -0.354 0.000 0.810 382 L CB 1.531 43.383 42.059 -0.346 0.000 1.240 382 L HN 0.460 nan 8.230 nan 0.000 0.427 383 I N 4.585 124.929 120.570 -0.377 0.000 2.325 383 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 383 I C -1.473 174.497 176.117 -0.245 0.000 1.019 383 I CA -1.590 59.501 61.300 -0.348 0.000 1.302 383 I CB 1.170 38.931 38.000 -0.399 0.000 1.401 383 I HN 0.390 nan 8.210 nan 0.000 0.485 384 P HA -0.224 nan 4.420 nan 0.000 0.216 384 P C 1.383 178.632 177.300 -0.084 0.000 1.150 384 P CA 1.161 64.189 63.100 -0.119 0.000 0.843 384 P CB 0.243 31.897 31.700 -0.076 0.000 0.787 385 E N -0.563 119.585 120.200 -0.087 0.000 2.268 385 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 385 E C 1.118 177.647 176.600 -0.119 0.000 0.995 385 E CA 0.666 57.027 56.400 -0.066 0.000 0.836 385 E CB -0.303 29.363 29.700 -0.057 0.000 0.763 385 E HN 0.229 nan 8.360 nan 0.000 0.491 386 L N 0.236 121.355 121.223 -0.174 0.000 2.818 386 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 386 L C -0.398 176.322 176.870 -0.251 0.000 1.185 386 L CA -0.510 54.219 54.840 -0.184 0.000 0.988 386 L CB 0.858 42.812 42.059 -0.175 0.000 1.292 386 L HN 0.088 nan 8.230 nan 0.000 0.519 387 C N -0.639 118.505 119.300 -0.260 0.000 2.441 387 C HA 0.549 5.009 4.460 -0.000 0.000 0.318 387 C C -0.087 174.784 174.990 -0.198 0.000 1.222 387 C CA -1.013 57.850 59.018 -0.259 0.000 1.474 387 C CB 0.914 28.558 27.740 -0.160 0.000 2.125 387 C HN 0.135 nan 8.230 nan 0.000 0.479 388 Y N 1.616 121.878 120.300 -0.064 0.000 2.326 388 Y HA 0.613 5.162 4.550 -0.000 0.000 0.324 388 Y C 0.564 176.417 175.900 -0.077 0.000 1.291 388 Y CA -0.721 57.347 58.100 -0.055 0.000 1.348 388 Y CB 0.338 38.768 38.460 -0.051 0.000 1.294 388 Y HN 0.457 nan 8.280 nan 0.000 0.525 389 L N 0.814 122.100 121.223 0.106 0.000 2.399 389 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 389 L C -0.226 176.624 176.870 -0.033 0.000 1.089 389 L CA -0.248 54.570 54.840 -0.037 0.000 0.802 389 L CB 1.311 43.301 42.059 -0.115 0.000 1.180 389 L HN 0.633 nan 8.230 nan 0.000 0.454 390 T N -0.193 114.318 114.554 -0.071 0.000 2.982 390 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 390 T C -0.239 174.419 174.700 -0.070 0.000 1.229 390 T CA -0.701 61.365 62.100 -0.056 0.000 1.044 390 T CB 1.702 70.545 68.868 -0.042 0.000 1.184 390 T HN 0.736 nan 8.240 nan 0.000 0.477 391 G N 0.680 109.449 108.800 -0.052 0.000 2.356 391 G HA2 0.623 4.583 3.960 -0.000 0.000 0.273 391 G HA3 0.623 4.583 3.960 -0.000 0.000 0.273 391 G C -0.461 174.414 174.900 -0.042 0.000 1.213 391 G CA 0.026 45.099 45.100 -0.045 0.000 0.955 391 G HN 1.111 nan 8.290 nan 0.000 0.454 392 L N 1.407 122.603 121.223 -0.045 0.000 2.720 392 L HA 0.936 5.276 4.340 -0.000 0.000 0.261 392 L C 0.421 177.270 176.870 -0.036 0.000 1.046 392 L CA -1.048 53.769 54.840 -0.040 0.000 0.886 392 L CB 1.218 43.250 42.059 -0.044 0.000 1.493 392 L HN 0.702 nan 8.230 nan 0.000 0.407 393 T N 0.000 114.536 114.554 -0.030 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 393 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658