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 1f9f_1_C DATA FIRST_RESID 284 DATA SEQUENCE SHMTPIIHLK GDRNSLKCLR YRLRKHSDHY RDISSTWHWT XXXXXXTGIL DATA SEQUENCE TVTYHSETQR TKFLNTVAIP DSVQILVGYM TM 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 284 S HA 0.000 nan 4.470 nan 0.000 0.327 284 S C 0.000 174.242 174.600 -0.597 0.000 1.055 284 S CA 0.000 57.986 58.200 -0.357 0.000 1.107 284 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 285 H N 0.578 119.668 119.070 0.033 0.000 3.037 285 H HA 0.426 4.985 4.556 0.006 0.000 0.355 285 H C -1.018 174.346 175.328 0.060 0.000 1.263 285 H CA -0.857 55.216 56.048 0.042 0.000 1.129 285 H CB 1.384 31.175 29.762 0.049 0.000 1.861 285 H HN 0.566 nan 8.280 nan 0.000 0.546 286 M N 2.200 121.918 119.600 0.197 0.000 2.383 286 M HA 0.177 4.661 4.480 0.006 0.000 0.337 286 M C -0.678 175.774 176.300 0.254 0.000 1.422 286 M CA 0.136 55.534 55.300 0.164 0.000 1.333 286 M CB -0.691 31.950 32.600 0.068 0.000 1.488 286 M HN 0.398 nan 8.290 nan 0.000 0.454 287 T N 7.619 122.327 114.554 0.258 0.000 2.845 287 T HA 0.491 4.844 4.350 0.006 0.000 0.288 287 T C -2.583 172.257 174.700 0.233 0.000 0.980 287 T CA -0.977 61.263 62.100 0.232 0.000 1.071 287 T CB 0.736 69.690 68.868 0.143 0.000 0.941 287 T HN 0.470 nan 8.240 nan 0.000 0.487 288 P HA 0.390 nan 4.420 nan 0.000 0.281 288 P C -0.615 176.641 177.300 -0.073 0.000 1.252 288 P CA -0.325 62.648 63.100 -0.213 0.000 0.778 288 P CB 0.521 32.156 31.700 -0.109 0.000 0.895 289 I N 1.515 121.948 120.570 -0.228 0.000 3.467 289 I HA 0.709 4.883 4.170 0.006 0.000 0.314 289 I C -0.572 175.439 176.117 -0.176 0.000 1.177 289 I CA -1.802 59.445 61.300 -0.088 0.000 0.943 289 I CB 2.342 40.219 38.000 -0.205 0.000 1.338 289 I HN 0.246 nan 8.210 nan 0.000 0.482 290 I N -1.043 119.428 120.570 -0.165 0.000 2.769 290 I HA 0.584 4.757 4.170 0.006 0.000 0.298 290 I C -1.492 174.426 176.117 -0.332 0.000 1.128 290 I CA -0.513 60.657 61.300 -0.218 0.000 1.031 290 I CB 2.471 40.416 38.000 -0.092 0.000 1.235 290 I HN 0.531 nan 8.210 nan 0.000 0.423 291 H N 5.196 124.275 119.070 0.015 0.000 2.469 291 H HA 0.610 5.169 4.556 0.005 0.000 0.342 291 H C -1.079 174.237 175.328 -0.020 0.000 1.115 291 H CA -0.676 55.376 56.048 0.007 0.000 1.204 291 H CB 2.638 32.411 29.762 0.018 0.000 1.492 291 H HN 0.492 nan 8.280 nan 0.000 0.499 292 L N 3.434 124.702 121.223 0.075 0.000 2.305 292 L HA 0.402 4.746 4.340 0.006 0.000 0.284 292 L C 0.036 176.888 176.870 -0.029 0.000 1.013 292 L CA -0.450 54.405 54.840 0.025 0.000 0.819 292 L CB 1.110 43.180 42.059 0.018 0.000 1.227 292 L HN 0.343 nan 8.230 nan 0.000 0.417 293 K N 2.107 122.489 120.400 -0.030 0.000 2.259 293 K HA 0.913 5.236 4.320 0.006 0.000 0.249 293 K C -0.156 176.412 176.600 -0.052 0.000 0.942 293 K CA -0.740 55.501 56.287 -0.075 0.000 0.816 293 K CB 2.700 35.160 32.500 -0.068 0.000 1.155 293 K HN 0.737 nan 8.250 nan 0.000 0.428 294 G N 0.659 109.419 108.800 -0.066 0.000 2.333 294 G HA2 -0.063 3.900 3.960 0.006 0.000 0.288 294 G HA3 -0.063 3.900 3.960 0.006 0.000 0.288 294 G C -1.716 173.153 174.900 -0.052 0.000 1.286 294 G CA -0.895 44.177 45.100 -0.045 0.000 0.865 294 G HN 0.640 nan 8.290 nan 0.000 0.506 295 D N 0.174 120.551 120.400 -0.039 0.000 2.533 295 D HA 0.017 4.661 4.640 0.006 0.000 0.236 295 D C 1.602 177.876 176.300 -0.043 0.000 1.137 295 D CA 0.103 54.080 54.000 -0.038 0.000 0.867 295 D CB 0.686 41.470 40.800 -0.027 0.000 1.170 295 D HN 0.486 nan 8.370 nan 0.000 0.474 296 R N 3.155 123.626 120.500 -0.048 0.000 2.105 296 R HA -0.142 4.201 4.340 0.006 0.000 0.239 296 R C 1.694 177.978 176.300 -0.028 0.000 1.135 296 R CA 1.081 57.155 56.100 -0.043 0.000 0.967 296 R CB -0.113 30.161 30.300 -0.044 0.000 0.861 296 R HN 0.538 nan 8.270 nan 0.000 0.442 297 N N 0.199 118.885 118.700 -0.023 0.000 2.216 297 N HA -0.058 4.685 4.740 0.006 0.000 0.183 297 N C 1.677 177.180 175.510 -0.012 0.000 1.017 297 N CA 1.157 54.198 53.050 -0.015 0.000 0.861 297 N CB -0.102 38.377 38.487 -0.013 0.000 0.986 297 N HN 0.090 nan 8.380 nan 0.000 0.428 298 S N 1.436 117.127 115.700 -0.016 0.000 2.382 298 S HA 0.006 4.479 4.470 0.006 0.000 0.228 298 S C 2.139 176.732 174.600 -0.011 0.000 1.027 298 S CA 0.635 58.828 58.200 -0.012 0.000 0.991 298 S CB -0.204 62.988 63.200 -0.014 0.000 0.823 298 S HN 0.264 nan 8.310 nan 0.000 0.469 299 L N 1.236 122.447 121.223 -0.019 0.000 2.093 299 L HA -0.073 4.270 4.340 0.006 0.000 0.208 299 L C 2.600 179.466 176.870 -0.008 0.000 1.085 299 L CA 1.161 55.990 54.840 -0.019 0.000 0.755 299 L CB -0.446 41.590 42.059 -0.038 0.000 0.904 299 L HN 0.278 nan 8.230 nan 0.000 0.435 300 K N -0.145 120.252 120.400 -0.005 0.000 2.026 300 K HA -0.204 4.119 4.320 0.006 0.000 0.208 300 K C 2.295 178.899 176.600 0.006 0.000 1.048 300 K CA 1.874 58.163 56.287 0.003 0.000 0.929 300 K CB -0.185 32.317 32.500 0.003 0.000 0.713 300 K HN 0.312 nan 8.250 nan 0.000 0.439 301 C N 0.789 120.091 119.300 0.004 0.000 2.413 301 C HA -0.130 4.333 4.460 0.006 0.000 0.276 301 C C 2.594 177.590 174.990 0.010 0.000 1.236 301 C CA 0.566 59.588 59.018 0.006 0.000 1.735 301 C CB -0.853 26.889 27.740 0.003 0.000 2.031 301 C HN 0.591 nan 8.230 nan 0.000 0.474 302 L N 1.446 122.674 121.223 0.007 0.000 2.079 302 L HA -0.136 4.208 4.340 0.006 0.000 0.210 302 L C 2.655 179.536 176.870 0.018 0.000 1.081 302 L CA 1.876 56.723 54.840 0.013 0.000 0.752 302 L CB -0.909 41.158 42.059 0.012 0.000 0.896 302 L HN 0.300 nan 8.230 nan 0.000 0.433 303 R N -1.901 118.605 120.500 0.011 0.000 2.081 303 R HA -0.230 4.113 4.340 0.006 0.000 0.235 303 R C 2.470 178.787 176.300 0.028 0.000 1.131 303 R CA 2.010 58.116 56.100 0.010 0.000 0.960 303 R CB -0.720 29.584 30.300 0.006 0.000 0.856 303 R HN 0.522 nan 8.270 nan 0.000 0.436 304 Y N -0.612 119.704 120.300 0.027 0.000 2.224 304 Y HA -0.170 4.384 4.550 0.006 0.000 0.289 304 Y C 2.764 178.690 175.900 0.043 0.000 1.146 304 Y CA 2.205 60.325 58.100 0.034 0.000 1.182 304 Y CB -1.229 37.246 38.460 0.024 0.000 0.983 304 Y HN 0.510 nan 8.280 nan 0.000 0.524 305 R N 0.530 121.053 120.500 0.038 0.000 2.090 305 R HA 0.032 4.376 4.340 0.006 0.000 0.228 305 R C 2.286 178.630 176.300 0.074 0.000 1.110 305 R CA 1.306 57.432 56.100 0.044 0.000 0.973 305 R CB -1.420 28.897 30.300 0.028 0.000 0.869 305 R HN 0.776 nan 8.270 nan 0.000 0.440 306 L N -0.197 121.079 121.223 0.088 0.000 2.201 306 L HA -0.044 4.299 4.340 0.006 0.000 0.212 306 L C 2.864 179.882 176.870 0.247 0.000 1.105 306 L CA 1.252 56.190 54.840 0.163 0.000 0.775 306 L CB -0.289 41.831 42.059 0.102 0.000 0.913 306 L HN 0.340 nan 8.230 nan 0.000 0.440 307 R N 0.551 121.153 120.500 0.171 0.000 2.090 307 R HA -0.095 4.248 4.340 0.006 0.000 0.228 307 R C 2.697 179.072 176.300 0.124 0.000 1.110 307 R CA 1.446 57.656 56.100 0.182 0.000 0.973 307 R CB -0.306 30.064 30.300 0.116 0.000 0.869 307 R HN 0.270 nan 8.270 nan 0.000 0.440 308 K N -0.026 120.427 120.400 0.089 0.000 2.362 308 K HA -0.116 4.207 4.320 0.006 0.000 0.200 308 K C 1.558 178.194 176.600 0.060 0.000 1.046 308 K CA 1.951 58.274 56.287 0.060 0.000 0.952 308 K CB -1.141 nan 32.500 nan 0.000 0.753 308 K HN 0.761 nan 8.250 nan 0.000 0.466 309 H N -2.247 116.875 119.070 0.087 0.000 3.230 309 H HA 0.714 5.273 4.556 0.006 0.000 0.259 309 H C 1.148 176.529 175.328 0.089 0.000 1.195 309 H CA 1.028 57.118 56.048 0.071 0.000 1.112 309 H CB -0.848 28.948 29.762 0.055 0.000 1.638 309 H HN 1.034 nan 8.280 nan 0.000 0.624 310 S N -0.391 115.388 115.700 0.132 0.000 4.095 310 S HA 0.236 4.709 4.470 0.006 0.000 0.686 310 S C 0.633 175.255 174.600 0.036 0.000 1.195 310 S CA 1.726 59.943 58.200 0.028 0.000 0.913 310 S CB -1.342 nan 63.200 nan 0.000 1.471 310 S HN 1.730 nan 8.310 nan 0.000 0.343 311 D N 0.161 120.595 120.400 0.058 0.000 2.723 311 D HA 0.789 5.432 4.640 0.006 0.000 0.205 311 D C 0.839 177.220 176.300 0.135 0.000 1.295 311 D CA 0.774 54.889 54.000 0.191 0.000 1.112 311 D CB -0.321 40.772 40.800 0.489 0.000 1.193 311 D HN 2.108 nan 8.370 nan 0.000 0.610 312 H N -0.567 118.703 119.070 0.334 0.000 2.794 312 H HA 0.575 5.135 4.556 0.006 0.000 0.256 312 H C -0.525 175.126 175.328 0.539 0.000 1.637 312 H CA 0.211 56.464 56.048 0.341 0.000 1.222 312 H CB -1.307 28.660 29.762 0.341 0.000 1.545 312 H HN 0.686 nan 8.280 nan 0.000 0.518 313 Y N -1.964 118.477 120.300 0.234 0.000 2.553 313 Y HA 0.508 5.061 4.550 0.005 0.000 0.347 313 Y C 0.707 176.546 175.900 -0.100 0.000 1.019 313 Y CA -1.687 56.384 58.100 -0.050 0.000 1.032 313 Y CB 1.389 39.681 38.460 -0.281 0.000 1.284 313 Y HN 0.150 nan 8.280 nan 0.000 0.466 314 R N 0.636 121.103 120.500 -0.056 0.000 2.055 314 R HA 0.137 4.481 4.340 0.006 0.000 0.221 314 R C -0.656 175.673 176.300 0.049 0.000 1.154 314 R CA 1.226 57.317 56.100 -0.016 0.000 0.975 314 R CB 0.105 30.407 30.300 0.004 0.000 0.869 314 R HN 0.882 nan 8.270 nan 0.000 0.437 315 D N -0.808 119.635 120.400 0.071 0.000 2.570 315 D HA 0.365 5.008 4.640 0.006 0.000 0.244 315 D C -1.520 174.784 176.300 0.007 0.000 1.178 315 D CA -0.599 53.467 54.000 0.110 0.000 0.881 315 D CB 2.232 43.042 40.800 0.018 0.000 1.453 315 D HN 0.164 nan 8.370 nan 0.000 0.447 316 I N 0.889 121.460 120.570 0.003 0.000 2.686 316 I HA 0.361 4.535 4.170 0.006 0.000 0.295 316 I C 0.036 176.121 176.117 -0.053 0.000 1.114 316 I CA -0.338 60.874 61.300 -0.146 0.000 1.038 316 I CB 1.757 39.561 38.000 -0.327 0.000 1.238 316 I HN 0.440 nan 8.210 nan 0.000 0.420 317 S N 4.279 119.959 115.700 -0.034 0.000 2.661 317 S HA 0.496 4.969 4.470 0.006 0.000 0.265 317 S C 0.158 174.787 174.600 0.049 0.000 1.225 317 S CA -0.244 57.968 58.200 0.020 0.000 0.986 317 S CB 1.165 64.417 63.200 0.087 0.000 1.008 317 S HN 0.733 nan 8.310 nan 0.000 0.565 318 S N 0.022 115.761 115.700 0.064 0.000 2.632 318 S HA 0.411 4.884 4.470 0.006 0.000 0.267 318 S C -0.036 174.654 174.600 0.150 0.000 1.276 318 S CA -0.759 57.486 58.200 0.074 0.000 0.998 318 S CB 0.106 63.336 63.200 0.050 0.000 0.953 318 S HN 0.770 nan 8.310 nan 0.000 0.547 319 T N 3.281 117.898 114.554 0.106 0.000 2.834 319 T HA 0.302 4.655 4.350 0.006 0.000 0.298 319 T C -0.055 174.746 174.700 0.170 0.000 0.966 319 T CA -0.240 61.916 62.100 0.092 0.000 1.141 319 T CB -0.366 68.516 68.868 0.024 0.000 0.905 319 T HN 0.701 nan 8.240 nan 0.000 0.535 320 W N 4.105 125.357 121.300 -0.081 0.000 3.205 320 W HA 0.647 5.310 4.660 0.005 0.000 0.336 320 W C -0.570 175.869 176.519 -0.132 0.000 1.171 320 W CA -0.979 56.279 57.345 -0.145 0.000 1.035 320 W CB 0.907 30.205 29.460 -0.270 0.000 1.500 320 W HN 0.729 nan 8.180 nan 0.000 0.602 321 H N -2.714 116.362 119.070 0.011 0.000 2.981 321 H HA 0.355 4.914 4.556 0.005 0.000 0.327 321 H C -1.814 173.470 175.328 -0.073 0.000 1.342 321 H CA -1.168 54.731 56.048 -0.248 0.000 1.123 321 H CB 0.802 30.501 29.762 -0.104 0.000 1.851 321 H HN 0.589 nan 8.280 nan 0.000 0.531 322 W N 1.014 122.411 121.300 0.161 0.000 2.237 322 W HA 0.376 5.038 4.660 0.003 0.000 0.335 322 W C 0.455 177.092 176.519 0.197 0.000 1.230 322 W CA -0.163 57.282 57.345 0.166 0.000 1.253 322 W CB 1.298 30.820 29.460 0.103 0.000 1.129 322 W HN 0.464 nan 8.180 nan 0.000 0.590 331 G N 1.665 110.391 108.800 -0.123 0.000 3.140 331 G HA2 0.946 4.909 3.960 0.006 0.000 0.271 331 G HA3 0.946 4.909 3.960 0.006 0.000 0.271 331 G C -1.474 173.238 174.900 -0.313 0.000 1.370 331 G CA -0.804 44.187 45.100 -0.181 0.000 1.014 331 G HN 0.722 nan 8.290 nan 0.000 0.541 332 I N -0.331 119.932 120.570 -0.512 0.000 2.752 332 I HA 0.403 4.577 4.170 0.006 0.000 0.295 332 I C -1.141 174.670 176.117 -0.510 0.000 1.219 332 I CA -0.505 60.392 61.300 -0.671 0.000 1.030 332 I CB 2.677 39.829 38.000 -1.413 0.000 1.259 332 I HN 0.135 nan 8.210 nan 0.000 0.423 333 L N 4.185 125.294 121.223 -0.189 0.000 2.385 333 L HA 0.564 4.907 4.340 0.006 0.000 0.273 333 L C -0.755 176.189 176.870 0.123 0.000 0.990 333 L CA -0.353 54.490 54.840 0.005 0.000 0.821 333 L CB 2.390 44.438 42.059 -0.019 0.000 1.279 333 L HN 0.586 nan 8.230 nan 0.000 0.412 334 T N 2.895 117.603 114.554 0.257 0.000 2.794 334 T HA 0.522 4.875 4.350 0.006 0.000 0.280 334 T C -0.327 174.330 174.700 -0.071 0.000 0.987 334 T CA -0.358 61.856 62.100 0.190 0.000 0.993 334 T CB 1.811 70.897 68.868 0.364 0.000 0.939 334 T HN 0.178 nan 8.240 nan 0.000 0.449 335 V N 3.783 123.560 119.914 -0.228 0.000 2.495 335 V HA 0.677 4.800 4.120 0.006 0.000 0.298 335 V C 0.526 176.285 176.094 -0.559 0.000 1.031 335 V CA -0.948 61.073 62.300 -0.465 0.000 0.871 335 V CB 1.837 33.247 31.823 -0.689 0.000 0.988 335 V HN 1.079 nan 8.190 nan 0.000 0.432 336 T N 1.302 115.477 114.554 -0.633 0.000 2.940 336 T HA 0.820 5.173 4.350 0.006 0.000 0.288 336 T C -1.087 173.067 174.700 -0.911 0.000 1.033 336 T CA -0.561 61.225 62.100 -0.523 0.000 1.033 336 T CB 1.667 70.413 68.868 -0.204 0.000 1.079 336 T HN 0.384 nan 8.240 nan 0.000 0.496 337 Y N -0.303 119.936 120.300 -0.100 0.000 2.605 337 Y HA 0.422 4.978 4.550 0.011 0.000 0.343 337 Y C 1.455 177.306 175.900 -0.082 0.000 1.036 337 Y CA -1.173 56.847 58.100 -0.133 0.000 1.065 337 Y CB 1.530 39.863 38.460 -0.213 0.000 1.288 337 Y HN 0.912 nan 8.280 nan 0.000 0.481 338 H N -0.880 118.283 119.070 0.154 0.000 2.539 338 H HA 0.381 4.941 4.556 0.007 0.000 0.269 338 H C -0.469 174.909 175.328 0.082 0.000 0.980 338 H CA 0.679 56.778 56.048 0.085 0.000 1.152 338 H CB 0.504 30.297 29.762 0.051 0.000 1.407 338 H HN 0.425 nan 8.280 nan 0.000 0.564 339 S N -0.408 115.271 115.700 -0.035 0.000 2.597 339 S HA 0.081 4.554 4.470 0.006 0.000 0.274 339 S C -0.007 174.567 174.600 -0.042 0.000 1.132 339 S CA -0.832 57.389 58.200 0.035 0.000 0.835 339 S CB 1.823 65.094 63.200 0.118 0.000 1.092 339 S HN 0.220 nan 8.310 nan 0.000 0.457 340 E N 0.718 120.915 120.200 -0.004 0.000 2.268 340 E HA -0.056 4.297 4.350 0.006 0.000 0.195 340 E C 1.324 177.867 176.600 -0.096 0.000 0.995 340 E CA 1.622 57.987 56.400 -0.058 0.000 0.836 340 E CB -0.347 29.369 29.700 0.027 0.000 0.763 340 E HN 0.715 nan 8.360 nan 0.000 0.491 341 T N 0.964 115.489 114.554 -0.049 0.000 2.708 341 T HA -0.231 4.122 4.350 0.006 0.000 0.266 341 T C 1.890 176.551 174.700 -0.066 0.000 1.037 341 T CA 1.268 63.347 62.100 -0.034 0.000 1.146 341 T CB -0.183 68.697 68.868 0.019 0.000 0.865 341 T HN 0.191 nan 8.240 nan 0.000 0.435 342 Q N 0.841 120.572 119.800 -0.115 0.000 2.050 342 Q HA -0.163 4.181 4.340 0.006 0.000 0.202 342 Q C 2.531 178.449 176.000 -0.135 0.000 0.980 342 Q CA 1.392 57.131 55.803 -0.107 0.000 0.840 342 Q CB -0.093 28.447 28.738 -0.330 0.000 0.898 342 Q HN 0.407 nan 8.270 nan 0.000 0.424 343 R N -0.609 119.617 120.500 -0.456 0.000 2.091 343 R HA -0.128 4.215 4.340 0.006 0.000 0.238 343 R C 2.030 178.107 176.300 -0.372 0.000 1.136 343 R CA 1.938 57.430 56.100 -1.013 0.000 0.959 343 R CB -0.266 29.316 30.300 -1.196 0.000 0.856 343 R HN 0.235 nan 8.270 nan 0.000 0.437 344 T N 0.831 115.259 114.554 -0.210 0.000 2.746 344 T HA -0.089 4.265 4.350 0.006 0.000 0.267 344 T C 1.568 176.253 174.700 -0.025 0.000 1.039 344 T CA 1.513 63.557 62.100 -0.093 0.000 1.142 344 T CB -0.038 68.792 68.868 -0.064 0.000 0.866 344 T HN 0.348 nan 8.240 nan 0.000 0.444 345 K N 0.164 120.560 120.400 -0.006 0.000 2.147 345 K HA -0.026 4.297 4.320 0.006 0.000 0.205 345 K C 1.960 178.605 176.600 0.075 0.000 1.049 345 K CA 1.090 57.397 56.287 0.033 0.000 0.936 345 K CB -0.269 32.260 32.500 0.048 0.000 0.722 345 K HN 0.364 nan 8.250 nan 0.000 0.446 346 F N 1.376 121.302 119.950 -0.039 0.000 2.163 346 F HA -0.099 4.429 4.527 0.002 0.000 0.297 346 F C 1.719 177.513 175.800 -0.009 0.000 1.094 346 F CA 1.026 59.043 58.000 0.029 0.000 1.290 346 F CB 0.013 39.089 39.000 0.127 0.000 1.017 346 F HN -0.127 nan 8.300 nan 0.000 0.483 347 L N 0.351 121.715 121.223 0.236 0.000 2.191 347 L HA -0.212 4.131 4.340 0.006 0.000 0.212 347 L C 1.839 178.709 176.870 -0.000 0.000 1.103 347 L CA 0.875 55.789 54.840 0.123 0.000 0.769 347 L CB -0.644 41.449 42.059 0.057 0.000 0.908 347 L HN 0.233 nan 8.230 nan 0.000 0.438 348 N N -1.021 117.670 118.700 -0.015 0.000 2.368 348 N HA -0.065 4.678 4.740 0.006 0.000 0.176 348 N C 1.756 177.231 175.510 -0.059 0.000 1.021 348 N CA 1.709 54.740 53.050 -0.030 0.000 0.888 348 N CB 0.176 38.653 38.487 -0.017 0.000 0.995 348 N HN 0.363 nan 8.380 nan 0.000 0.437 349 T N -2.867 111.633 114.554 -0.090 0.000 3.010 349 T HA 0.284 4.637 4.350 0.006 0.000 0.257 349 T C 0.473 175.071 174.700 -0.170 0.000 1.020 349 T CA -0.209 61.830 62.100 -0.101 0.000 0.938 349 T CB 0.057 68.888 68.868 -0.062 0.000 1.049 349 T HN -0.279 nan 8.240 nan 0.000 0.522 350 V N 2.382 122.110 119.914 -0.310 0.000 2.427 350 V HA 0.750 4.874 4.120 0.006 0.000 0.286 350 V C 0.607 176.546 176.094 -0.258 0.000 1.034 350 V CA -1.274 60.791 62.300 -0.392 0.000 0.893 350 V CB 1.000 32.261 31.823 -0.936 0.000 0.982 350 V HN 0.623 nan 8.190 nan 0.000 0.452 351 A N 6.546 129.269 122.820 -0.161 0.000 2.409 351 A HA 0.681 5.005 4.320 0.006 0.000 0.262 351 A C -0.477 177.061 177.584 -0.077 0.000 1.113 351 A CA -0.144 51.837 52.037 -0.094 0.000 0.790 351 A CB 0.000 18.966 19.000 -0.057 0.000 1.046 351 A HN 0.589 nan 8.150 nan 0.000 0.496 352 I N 3.203 123.746 120.570 -0.046 0.000 2.466 352 I HA 0.325 4.499 4.170 0.006 0.000 0.289 352 I C -2.299 173.815 176.117 -0.006 0.000 1.026 352 I CA -2.264 59.029 61.300 -0.012 0.000 1.078 352 I CB 1.217 39.227 38.000 0.017 0.000 1.249 352 I HN 0.436 nan 8.210 nan 0.000 0.429 353 P HA 0.072 nan 4.420 nan 0.000 0.265 353 P C 0.492 177.791 177.300 -0.000 0.000 1.187 353 P CA 0.046 63.145 63.100 -0.003 0.000 0.766 353 P CB 0.892 32.591 31.700 -0.002 0.000 0.820 354 D N 0.383 120.781 120.400 -0.002 0.000 2.310 354 D HA -0.101 4.543 4.640 0.006 0.000 0.212 354 D C 1.483 177.783 176.300 -0.001 0.000 0.965 354 D CA 1.191 55.190 54.000 -0.001 0.000 0.879 354 D CB -0.028 40.771 40.800 -0.002 0.000 0.921 354 D HN 0.401 nan 8.370 nan 0.000 0.510 355 S N -0.444 115.254 115.700 -0.002 0.000 2.489 355 S HA 0.009 4.482 4.470 0.006 0.000 0.228 355 S C 1.012 175.609 174.600 -0.004 0.000 0.995 355 S CA -0.163 58.034 58.200 -0.004 0.000 0.934 355 S CB 0.147 63.343 63.200 -0.006 0.000 0.771 355 S HN -0.103 nan 8.310 nan 0.000 0.522 356 V N 2.717 122.631 119.914 -0.001 0.000 2.406 356 V HA 0.308 4.432 4.120 0.006 0.000 0.272 356 V C 0.118 176.217 176.094 0.008 0.000 1.043 356 V CA -0.649 61.651 62.300 -0.000 0.000 0.915 356 V CB 1.194 33.020 31.823 0.005 0.000 0.988 356 V HN 0.479 nan 8.190 nan 0.000 0.466 357 Q N 4.605 124.409 119.800 0.006 0.000 2.304 357 Q HA 0.427 4.770 4.340 0.006 0.000 0.260 357 Q C -0.854 175.163 176.000 0.029 0.000 0.965 357 Q CA -0.264 55.548 55.803 0.015 0.000 0.898 357 Q CB 0.831 29.576 28.738 0.012 0.000 1.196 357 Q HN 0.701 nan 8.270 nan 0.000 0.402 358 I N 5.518 126.109 120.570 0.035 0.000 2.312 358 I HA 0.231 4.405 4.170 0.006 0.000 0.290 358 I C -0.904 175.238 176.117 0.042 0.000 1.008 358 I CA -0.775 60.551 61.300 0.045 0.000 1.226 358 I CB 0.931 38.961 38.000 0.049 0.000 1.371 358 I HN 0.429 nan 8.210 nan 0.000 0.468 359 L N 7.656 128.911 121.223 0.053 0.000 2.325 359 L HA 0.509 4.853 4.340 0.006 0.000 0.281 359 L C -0.020 176.862 176.870 0.019 0.000 1.004 359 L CA -0.749 54.129 54.840 0.064 0.000 0.823 359 L CB 1.457 43.596 42.059 0.133 0.000 1.236 359 L HN 0.220 nan 8.230 nan 0.000 0.415 360 V N 2.530 122.439 119.914 -0.008 0.000 2.567 360 V HA 0.932 5.055 4.120 0.006 0.000 0.289 360 V C 0.702 176.747 176.094 -0.082 0.000 1.049 360 V CA 0.030 62.279 62.300 -0.085 0.000 0.969 360 V CB 1.473 33.247 31.823 -0.082 0.000 0.995 360 V HN 1.031 nan 8.190 nan 0.000 0.471 361 G N 3.008 111.674 108.800 -0.223 0.000 2.500 361 G HA2 0.575 4.538 3.960 0.006 0.000 0.299 361 G HA3 0.575 4.538 3.960 0.006 0.000 0.299 361 G C -2.217 172.386 174.900 -0.495 0.000 1.242 361 G CA -0.412 44.591 45.100 -0.162 0.000 0.859 361 G HN 0.388 nan 8.290 nan 0.000 0.481 362 Y N -0.716 119.618 120.300 0.056 0.000 2.615 362 Y HA 0.778 5.329 4.550 0.001 0.000 0.341 362 Y C 0.262 176.214 175.900 0.087 0.000 1.089 362 Y CA -0.812 57.322 58.100 0.056 0.000 1.049 362 Y CB 2.636 41.129 38.460 0.054 0.000 1.296 362 Y HN 0.861 nan 8.280 nan 0.000 0.470 363 M N -0.569 119.181 119.600 0.249 0.000 2.490 363 M HA 0.566 5.049 4.480 0.006 0.000 0.286 363 M C -1.725 174.664 176.300 0.147 0.000 1.185 363 M CA -0.683 54.731 55.300 0.190 0.000 0.912 363 M CB 2.059 34.762 32.600 0.171 0.000 1.744 363 M HN 0.479 nan 8.290 nan 0.000 0.494 364 T N 3.951 118.573 114.554 0.113 0.000 2.916 364 T HA 0.538 4.891 4.350 0.006 0.000 0.303 364 T C -0.243 174.490 174.700 0.055 0.000 1.025 364 T CA 0.218 62.366 62.100 0.079 0.000 1.142 364 T CB 0.106 69.002 68.868 0.047 0.000 0.947 364 T HN 0.642 nan 8.240 nan 0.000 0.544 365 M N 0.000 119.630 119.600 0.050 0.000 2.572 365 M HA 0.000 4.483 4.480 0.006 0.000 0.227 365 M CA 0.000 55.315 55.300 0.026 0.000 0.988 365 M CB 0.000 32.620 32.600 0.033 0.000 1.302 365 M HN 0.000 nan 8.290 nan 0.000 0.411