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 1gtw_1_A DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQ 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 268 D HA 0.000 nan 4.640 nan 0.000 0.175 268 D C 0.000 176.152 176.300 -0.247 0.000 2.045 268 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 269 K N 0.947 121.127 120.400 -0.367 0.000 2.365 269 K HA -0.030 4.290 4.320 0.000 0.000 0.199 269 K C 0.660 177.118 176.600 -0.236 0.000 1.045 269 K CA 0.780 56.662 56.287 -0.674 0.000 0.962 269 K CB 0.046 32.218 32.500 -0.548 0.000 0.759 269 K HN 0.465 nan 8.250 nan 0.000 0.469 270 H N -0.547 118.476 119.070 -0.078 0.000 2.562 270 H HA 0.090 4.646 4.556 0.000 0.000 0.267 270 H C 0.568 175.923 175.328 0.045 0.000 0.959 270 H CA -0.019 56.033 56.048 0.006 0.000 1.204 270 H CB 0.322 30.077 29.762 -0.011 0.000 1.430 270 H HN -0.066 nan 8.280 nan 0.000 0.545 271 S N 1.014 116.809 115.700 0.159 0.000 2.546 271 S HA -0.091 4.379 4.470 0.000 0.000 0.290 271 S C 1.039 175.730 174.600 0.151 0.000 1.290 271 S CA -0.484 57.798 58.200 0.137 0.000 1.069 271 S CB 0.317 63.592 63.200 0.125 0.000 0.846 271 S HN 0.305 nan 8.310 nan 0.000 0.495 272 D N 3.014 123.475 120.400 0.102 0.000 2.178 272 D HA -0.113 4.527 4.640 0.000 0.000 0.201 272 D C 1.683 178.025 176.300 0.070 0.000 0.980 272 D CA 0.787 54.833 54.000 0.077 0.000 0.842 272 D CB -0.012 40.818 40.800 0.051 0.000 0.948 272 D HN 0.700 nan 8.370 nan 0.000 0.472 273 E N 0.392 120.640 120.200 0.080 0.000 2.072 273 E HA -0.178 4.172 4.350 0.000 0.000 0.191 273 E C 2.022 178.666 176.600 0.075 0.000 0.985 273 E CA 0.577 57.015 56.400 0.064 0.000 0.801 273 E CB -0.223 29.516 29.700 0.065 0.000 0.750 273 E HN 0.388 nan 8.360 nan 0.000 0.452 274 Y N 1.698 122.003 120.300 0.008 0.000 2.145 274 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 274 Y C 2.176 178.073 175.900 -0.005 0.000 1.145 274 Y CA 2.093 60.195 58.100 0.003 0.000 1.148 274 Y CB -0.076 38.387 38.460 0.005 0.000 0.981 274 Y HN -0.080 nan 8.280 nan 0.000 0.507 275 K N 0.413 120.829 120.400 0.027 0.000 2.063 275 K HA -0.178 4.142 4.320 0.000 0.000 0.208 275 K C 2.060 178.588 176.600 -0.120 0.000 1.048 275 K CA 2.298 58.548 56.287 -0.062 0.000 0.928 275 K CB -0.541 31.984 32.500 0.042 0.000 0.713 275 K HN 0.629 nan 8.250 nan 0.000 0.442 276 I N -1.528 118.997 120.570 -0.075 0.000 2.500 276 I HA -0.133 4.037 4.170 0.000 0.000 0.252 276 I C 2.504 178.559 176.117 -0.103 0.000 1.142 276 I CA 0.902 62.162 61.300 -0.068 0.000 1.451 276 I CB -0.290 37.690 38.000 -0.032 0.000 1.093 276 I HN 0.021 nan 8.210 nan 0.000 0.430 277 R N 1.320 121.734 120.500 -0.143 0.000 2.073 277 R HA -0.127 4.213 4.340 0.000 0.000 0.234 277 R C 2.481 178.657 176.300 -0.207 0.000 1.134 277 R CA 1.321 57.327 56.100 -0.157 0.000 0.952 277 R CB -0.114 30.087 30.300 -0.165 0.000 0.850 277 R HN 0.278 nan 8.270 nan 0.000 0.433 278 R N 0.855 121.149 120.500 -0.343 0.000 2.073 278 R HA -0.126 4.214 4.340 0.000 0.000 0.234 278 R C 2.100 178.301 176.300 -0.166 0.000 1.134 278 R CA 1.591 57.510 56.100 -0.303 0.000 0.952 278 R CB -0.764 29.283 30.300 -0.422 0.000 0.850 278 R HN 0.489 nan 8.270 nan 0.000 0.433 279 E N 0.640 120.755 120.200 -0.141 0.000 2.058 279 E HA -0.186 4.164 4.350 0.000 0.000 0.194 279 E C 2.013 178.572 176.600 -0.068 0.000 0.997 279 E CA 1.245 57.594 56.400 -0.085 0.000 0.801 279 E CB 0.105 29.765 29.700 -0.067 0.000 0.746 279 E HN 0.233 nan 8.360 nan 0.000 0.450 280 R N 0.221 120.678 120.500 -0.070 0.000 2.075 280 R HA -0.064 4.276 4.340 0.000 0.000 0.232 280 R C 2.481 178.751 176.300 -0.050 0.000 1.126 280 R CA 1.302 57.371 56.100 -0.052 0.000 0.963 280 R CB -0.411 29.860 30.300 -0.048 0.000 0.858 280 R HN 0.287 nan 8.270 nan 0.000 0.435 281 N N 0.780 119.441 118.700 -0.064 0.000 2.188 281 N HA -0.138 4.602 4.740 0.000 0.000 0.184 281 N C 1.137 176.620 175.510 -0.046 0.000 1.018 281 N CA 0.938 53.956 53.050 -0.054 0.000 0.858 281 N CB 0.033 38.481 38.487 -0.065 0.000 0.989 281 N HN 0.188 nan 8.380 nan 0.000 0.426 282 N N 1.222 119.890 118.700 -0.053 0.000 2.223 282 N HA -0.076 4.664 4.740 0.000 0.000 0.185 282 N C 1.851 177.343 175.510 -0.031 0.000 1.016 282 N CA 0.579 53.605 53.050 -0.040 0.000 0.863 282 N CB -0.186 38.275 38.487 -0.044 0.000 0.983 282 N HN 0.412 nan 8.380 nan 0.000 0.429 283 I N 0.815 121.366 120.570 -0.032 0.000 2.202 283 I HA -0.187 3.983 4.170 0.000 0.000 0.242 283 I C 2.278 178.382 176.117 -0.021 0.000 1.091 283 I CA 0.853 62.138 61.300 -0.024 0.000 1.368 283 I CB -0.265 37.721 38.000 -0.025 0.000 1.058 283 I HN 0.045 nan 8.210 nan 0.000 0.410 284 A N 0.386 123.193 122.820 -0.023 0.000 1.902 284 A HA -0.143 4.177 4.320 0.000 0.000 0.217 284 A C 2.423 179.997 177.584 -0.016 0.000 1.181 284 A CA 1.608 53.634 52.037 -0.019 0.000 0.623 284 A CB -0.910 18.078 19.000 -0.020 0.000 0.818 284 A HN 0.239 nan 8.150 nan 0.000 0.443 285 V N -0.226 119.677 119.914 -0.018 0.000 2.295 285 V HA -0.247 3.873 4.120 0.000 0.000 0.246 285 V C 2.649 178.735 176.094 -0.012 0.000 1.049 285 V CA 2.231 64.522 62.300 -0.015 0.000 1.024 285 V CB -0.748 31.065 31.823 -0.016 0.000 0.648 285 V HN 0.528 nan 8.190 nan 0.000 0.447 286 R N -0.157 120.335 120.500 -0.014 0.000 2.081 286 R HA -0.188 4.152 4.340 0.000 0.000 0.235 286 R C 2.490 178.784 176.300 -0.010 0.000 1.131 286 R CA 1.782 57.875 56.100 -0.012 0.000 0.960 286 R CB -0.281 30.012 30.300 -0.013 0.000 0.856 286 R HN 0.465 nan 8.270 nan 0.000 0.436 287 K N -0.095 120.298 120.400 -0.011 0.000 2.057 287 K HA -0.135 4.185 4.320 0.000 0.000 0.207 287 K C 2.133 178.728 176.600 -0.008 0.000 1.049 287 K CA 1.773 58.054 56.287 -0.010 0.000 0.931 287 K CB -0.170 32.324 32.500 -0.010 0.000 0.714 287 K HN 0.003 nan 8.250 nan 0.000 0.440 288 S N 0.299 115.994 115.700 -0.008 0.000 2.368 288 S HA -0.083 4.387 4.470 0.000 0.000 0.224 288 S C 1.928 176.525 174.600 -0.005 0.000 1.029 288 S CA 1.032 59.228 58.200 -0.006 0.000 0.988 288 S CB -0.090 63.106 63.200 -0.007 0.000 0.838 288 S HN 0.359 nan 8.310 nan 0.000 0.462 289 R N 0.519 121.015 120.500 -0.006 0.000 2.115 289 R HA 0.014 4.354 4.340 0.000 0.000 0.226 289 R C 1.831 178.128 176.300 -0.004 0.000 1.100 289 R CA 1.445 57.542 56.100 -0.005 0.000 0.980 289 R CB -0.209 30.088 30.300 -0.005 0.000 0.875 289 R HN 0.437 nan 8.270 nan 0.000 0.445 290 D N 0.575 120.972 120.400 -0.006 0.000 2.123 290 D HA -0.108 4.532 4.640 0.000 0.000 0.200 290 D C 1.609 177.906 176.300 -0.005 0.000 0.976 290 D CA 1.109 55.106 54.000 -0.006 0.000 0.831 290 D CB 0.031 40.827 40.800 -0.007 0.000 0.974 290 D HN 0.146 nan 8.370 nan 0.000 0.469 291 K N 0.785 121.182 120.400 -0.005 0.000 2.063 291 K HA -0.095 4.225 4.320 0.000 0.000 0.208 291 K C 2.144 178.743 176.600 -0.001 0.000 1.048 291 K CA 1.163 57.448 56.287 -0.003 0.000 0.928 291 K CB -0.074 32.424 32.500 -0.003 0.000 0.713 291 K HN 0.007 nan 8.250 nan 0.000 0.442 292 A N 1.838 124.658 122.820 -0.001 0.000 1.902 292 A HA -0.202 4.118 4.320 0.000 0.000 0.217 292 A C 1.910 179.495 177.584 0.002 0.000 1.181 292 A CA 1.583 53.621 52.037 0.001 0.000 0.623 292 A CB -0.309 18.692 19.000 0.000 0.000 0.818 292 A HN 0.209 nan 8.150 nan 0.000 0.443 293 K N -1.032 119.368 120.400 0.000 0.000 2.057 293 K HA -0.116 4.204 4.320 0.000 0.000 0.207 293 K C 2.099 178.700 176.600 0.001 0.000 1.049 293 K CA 1.511 57.798 56.287 0.000 0.000 0.931 293 K CB -0.269 32.230 32.500 -0.002 0.000 0.714 293 K HN 0.347 nan 8.250 nan 0.000 0.440 294 M N 0.696 120.296 119.600 -0.001 0.000 2.086 294 M HA -0.143 4.337 4.480 0.000 0.000 0.261 294 M C 2.024 178.327 176.300 0.005 0.000 1.067 294 M CA 1.637 56.935 55.300 -0.002 0.000 1.116 294 M CB -0.922 31.675 32.600 -0.005 0.000 1.348 294 M HN 0.115 nan 8.290 nan 0.000 0.407 295 R N 0.056 120.560 120.500 0.007 0.000 2.083 295 R HA -0.153 4.187 4.340 0.000 0.000 0.237 295 R C 1.917 178.228 176.300 0.018 0.000 1.137 295 R CA 1.443 57.551 56.100 0.013 0.000 0.951 295 R CB -0.527 29.779 30.300 0.010 0.000 0.851 295 R HN 0.454 nan 8.270 nan 0.000 0.434 296 N N 0.848 119.556 118.700 0.014 0.000 2.166 296 N HA -0.129 4.611 4.740 0.000 0.000 0.186 296 N C 1.885 177.409 175.510 0.024 0.000 1.019 296 N CA 1.071 54.131 53.050 0.016 0.000 0.856 296 N CB -0.213 38.280 38.487 0.011 0.000 0.993 296 N HN 0.218 nan 8.380 nan 0.000 0.426 297 L N 0.650 121.886 121.223 0.022 0.000 2.093 297 L HA -0.124 4.216 4.340 0.000 0.000 0.208 297 L C 2.415 179.320 176.870 0.059 0.000 1.085 297 L CA 0.978 55.835 54.840 0.029 0.000 0.755 297 L CB -0.296 41.768 42.059 0.009 0.000 0.904 297 L HN 0.105 nan 8.230 nan 0.000 0.435 298 E N 0.180 120.414 120.200 0.056 0.000 2.077 298 E HA -0.183 4.167 4.350 0.000 0.000 0.193 298 E C 1.974 178.646 176.600 0.119 0.000 0.989 298 E CA 2.051 58.513 56.400 0.104 0.000 0.800 298 E CB -0.243 29.498 29.700 0.069 0.000 0.746 298 E HN 0.234 nan 8.360 nan 0.000 0.452 299 T N 0.844 115.436 114.554 0.063 0.000 2.720 299 T HA -0.190 4.160 4.350 0.000 0.000 0.268 299 T C 1.765 176.487 174.700 0.036 0.000 1.037 299 T CA 1.703 63.826 62.100 0.039 0.000 1.144 299 T CB -0.268 68.614 68.868 0.023 0.000 0.864 299 T HN 0.322 nan 8.240 nan 0.000 0.444 300 Q N -0.454 119.376 119.800 0.050 0.000 2.170 300 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 300 Q C 2.175 178.215 176.000 0.066 0.000 0.976 300 Q CA 1.448 57.277 55.803 0.045 0.000 0.858 300 Q CB -0.204 28.560 28.738 0.044 0.000 0.907 300 Q HN 0.666 nan 8.270 nan 0.000 0.433 301 H N 1.184 120.254 119.070 -0.001 0.000 2.326 301 H HA -0.024 4.532 4.556 0.000 0.000 0.301 301 H C 1.659 176.986 175.328 -0.001 0.000 1.081 301 H CA 1.641 57.688 56.048 -0.001 0.000 1.334 301 H CB 0.194 29.955 29.762 -0.001 0.000 1.385 301 H HN -0.024 nan 8.280 nan 0.000 0.504 302 K N -0.294 119.987 120.400 -0.199 0.000 2.152 302 K HA -0.109 4.211 4.320 0.000 0.000 0.206 302 K C 2.219 178.720 176.600 -0.165 0.000 1.048 302 K CA 1.268 57.415 56.287 -0.234 0.000 0.933 302 K CB -0.072 32.377 32.500 -0.086 0.000 0.721 302 K HN 0.145 nan 8.250 nan 0.000 0.447 303 V N 1.647 121.505 119.914 -0.094 0.000 2.343 303 V HA -0.239 3.881 4.120 0.000 0.000 0.247 303 V C 2.142 178.193 176.094 -0.071 0.000 1.051 303 V CA 1.567 63.831 62.300 -0.061 0.000 1.036 303 V CB -0.344 31.462 31.823 -0.028 0.000 0.654 303 V HN 0.291 nan 8.190 nan 0.000 0.451 304 L N -0.589 120.585 121.223 -0.082 0.000 2.056 304 L HA -0.180 4.160 4.340 0.000 0.000 0.207 304 L C 2.571 179.383 176.870 -0.098 0.000 1.078 304 L CA 1.657 56.459 54.840 -0.063 0.000 0.749 304 L CB -0.609 41.440 42.059 -0.018 0.000 0.901 304 L HN 0.380 nan 8.230 nan 0.000 0.433 305 E N 0.283 120.362 120.200 -0.201 0.000 2.017 305 E HA -0.232 4.118 4.350 0.000 0.000 0.193 305 E C 2.346 178.883 176.600 -0.105 0.000 0.997 305 E CA 1.253 57.542 56.400 -0.184 0.000 0.804 305 E CB -0.174 29.339 29.700 -0.312 0.000 0.757 305 E HN 0.407 nan 8.360 nan 0.000 0.448 306 L N 0.632 121.794 121.223 -0.102 0.000 2.079 306 L HA -0.195 4.145 4.340 0.000 0.000 0.210 306 L C 2.614 179.457 176.870 -0.044 0.000 1.081 306 L CA 1.169 55.971 54.840 -0.062 0.000 0.752 306 L CB -0.585 41.441 42.059 -0.056 0.000 0.896 306 L HN 0.200 nan 8.230 nan 0.000 0.433 307 T N -0.190 114.338 114.554 -0.045 0.000 2.746 307 T HA -0.167 4.183 4.350 0.000 0.000 0.267 307 T C 1.994 176.679 174.700 -0.024 0.000 1.039 307 T CA 1.398 63.480 62.100 -0.029 0.000 1.142 307 T CB -0.184 68.669 68.868 -0.026 0.000 0.866 307 T HN 0.463 nan 8.240 nan 0.000 0.444 308 A N 1.174 123.978 122.820 -0.028 0.000 1.897 308 A HA -0.052 4.268 4.320 0.000 0.000 0.215 308 A C 2.194 179.768 177.584 -0.018 0.000 1.181 308 A CA 1.826 53.851 52.037 -0.019 0.000 0.620 308 A CB -0.537 18.452 19.000 -0.017 0.000 0.821 308 A HN 0.458 nan 8.150 nan 0.000 0.443 309 E N 0.797 120.983 120.200 -0.024 0.000 2.051 309 E HA -0.172 4.178 4.350 0.000 0.000 0.192 309 E C 1.727 178.317 176.600 -0.016 0.000 0.991 309 E CA 1.693 58.082 56.400 -0.019 0.000 0.799 309 E CB -0.267 29.419 29.700 -0.024 0.000 0.748 309 E HN 0.537 nan 8.360 nan 0.000 0.449 310 N N 0.509 119.198 118.700 -0.017 0.000 2.223 310 N HA -0.177 4.563 4.740 0.000 0.000 0.185 310 N C 1.626 177.130 175.510 -0.011 0.000 1.016 310 N CA 1.343 54.385 53.050 -0.014 0.000 0.863 310 N CB -0.365 38.113 38.487 -0.014 0.000 0.983 310 N HN 0.255 nan 8.380 nan 0.000 0.429 311 E N 1.382 121.575 120.200 -0.011 0.000 2.077 311 E HA -0.110 4.240 4.350 0.000 0.000 0.193 311 E C 2.001 178.597 176.600 -0.007 0.000 0.989 311 E CA 1.037 57.432 56.400 -0.008 0.000 0.800 311 E CB -0.081 29.614 29.700 -0.008 0.000 0.746 311 E HN 0.273 nan 8.360 nan 0.000 0.452 312 R N -0.160 120.335 120.500 -0.007 0.000 2.073 312 R HA -0.070 4.270 4.340 0.000 0.000 0.234 312 R C 2.436 178.733 176.300 -0.006 0.000 1.134 312 R CA 1.480 57.577 56.100 -0.006 0.000 0.952 312 R CB -0.346 29.951 30.300 -0.006 0.000 0.850 312 R HN 0.278 nan 8.270 nan 0.000 0.433 313 L N 0.557 121.776 121.223 -0.006 0.000 2.046 313 L HA -0.193 4.147 4.340 0.000 0.000 0.208 313 L C 2.711 179.578 176.870 -0.005 0.000 1.077 313 L CA 1.273 56.110 54.840 -0.006 0.000 0.747 313 L CB -0.501 41.554 42.059 -0.006 0.000 0.896 313 L HN 0.277 nan 8.230 nan 0.000 0.432 314 Q N 0.471 120.268 119.800 -0.005 0.000 2.124 314 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 314 Q C 2.137 178.134 176.000 -0.004 0.000 0.977 314 Q CA 1.629 57.429 55.803 -0.004 0.000 0.850 314 Q CB 0.001 28.736 28.738 -0.005 0.000 0.901 314 Q HN 0.145 nan 8.270 nan 0.000 0.429 315 K N 0.239 120.636 120.400 -0.004 0.000 2.097 315 K HA -0.114 4.206 4.320 0.000 0.000 0.205 315 K C 1.965 178.563 176.600 -0.004 0.000 1.050 315 K CA 1.230 57.515 56.287 -0.004 0.000 0.938 315 K CB -0.184 32.314 32.500 -0.004 0.000 0.718 315 K HN 0.266 nan 8.250 nan 0.000 0.442 316 K N 0.861 121.259 120.400 -0.004 0.000 2.097 316 K HA -0.069 4.251 4.320 0.000 0.000 0.205 316 K C 2.009 178.607 176.600 -0.003 0.000 1.050 316 K CA 0.707 56.992 56.287 -0.004 0.000 0.938 316 K CB 0.111 32.609 32.500 -0.003 0.000 0.718 316 K HN -0.166 nan 8.250 nan 0.000 0.442 317 V N 1.742 121.654 119.914 -0.003 0.000 2.287 317 V HA -0.261 3.859 4.120 0.000 0.000 0.248 317 V C 1.923 178.016 176.094 -0.002 0.000 1.053 317 V CA 2.046 64.345 62.300 -0.002 0.000 1.027 317 V CB -0.405 31.417 31.823 -0.002 0.000 0.646 317 V HN 0.406 nan 8.190 nan 0.000 0.447 318 E N -0.541 119.658 120.200 -0.002 0.000 2.110 318 E HA -0.300 4.050 4.350 0.000 0.000 0.193 318 E C 2.232 178.830 176.600 -0.004 0.000 0.988 318 E CA 1.402 57.801 56.400 -0.003 0.000 0.804 318 E CB -0.130 29.568 29.700 -0.003 0.000 0.745 318 E HN 0.538 nan 8.360 nan 0.000 0.458 319 Q N 0.967 120.764 119.800 -0.004 0.000 2.046 319 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 319 Q C 2.017 178.014 176.000 -0.006 0.000 0.975 319 Q CA 1.275 57.075 55.803 -0.005 0.000 0.836 319 Q CB -0.159 28.576 28.738 -0.005 0.000 0.896 319 Q HN 0.269 nan 8.270 nan 0.000 0.428 320 L N -0.290 120.930 121.223 -0.005 0.000 2.083 320 L HA -0.185 4.155 4.340 0.000 0.000 0.209 320 L C 2.404 179.271 176.870 -0.005 0.000 1.083 320 L CA 1.365 56.202 54.840 -0.005 0.000 0.752 320 L CB -0.480 41.577 42.059 -0.003 0.000 0.899 320 L HN 0.179 nan 8.230 nan 0.000 0.433 321 S N -0.583 115.116 115.700 -0.003 0.000 2.382 321 S HA -0.137 4.333 4.470 0.000 0.000 0.228 321 S C 2.044 176.641 174.600 -0.005 0.000 1.027 321 S CA 1.045 59.244 58.200 -0.002 0.000 0.991 321 S CB -0.186 63.014 63.200 0.000 0.000 0.823 321 S HN 0.354 nan 8.310 nan 0.000 0.469 322 R N 0.993 121.489 120.500 -0.007 0.000 2.092 322 R HA -0.044 4.296 4.340 0.000 0.000 0.231 322 R C 2.208 178.499 176.300 -0.015 0.000 1.119 322 R CA 1.230 57.325 56.100 -0.010 0.000 0.970 322 R CB -0.233 30.061 30.300 -0.009 0.000 0.864 322 R HN 0.531 nan 8.270 nan 0.000 0.440 323 E N 0.537 120.728 120.200 -0.016 0.000 2.150 323 E HA -0.146 4.204 4.350 0.000 0.000 0.193 323 E C 2.017 178.600 176.600 -0.028 0.000 0.985 323 E CA 0.808 57.194 56.400 -0.022 0.000 0.814 323 E CB -0.005 29.684 29.700 -0.019 0.000 0.752 323 E HN 0.288 nan 8.360 nan 0.000 0.466 324 L N 0.544 121.756 121.223 -0.019 0.000 2.072 324 L HA -0.137 4.203 4.340 0.000 0.000 0.205 324 L C 2.501 179.357 176.870 -0.023 0.000 1.079 324 L CA 0.778 55.608 54.840 -0.017 0.000 0.752 324 L CB -0.177 41.881 42.059 -0.000 0.000 0.906 324 L HN 0.035 nan 8.230 nan 0.000 0.436 325 S N -0.826 114.865 115.700 -0.016 0.000 2.356 325 S HA -0.185 4.285 4.470 0.000 0.000 0.223 325 S C 2.005 176.584 174.600 -0.036 0.000 1.032 325 S CA 1.846 60.037 58.200 -0.015 0.000 1.005 325 S CB -0.344 62.852 63.200 -0.008 0.000 0.867 325 S HN 0.420 nan 8.310 nan 0.000 0.449 326 T N 2.885 117.414 114.554 -0.041 0.000 2.684 326 T HA -0.023 4.327 4.350 0.000 0.000 0.267 326 T C 1.732 176.375 174.700 -0.095 0.000 1.036 326 T CA 1.057 63.123 62.100 -0.055 0.000 1.148 326 T CB -0.432 68.409 68.868 -0.046 0.000 0.863 326 T HN 0.238 nan 8.240 nan 0.000 0.436 327 L N 0.163 121.317 121.223 -0.116 0.000 2.056 327 L HA -0.028 4.312 4.340 0.000 0.000 0.207 327 L C 2.842 179.505 176.870 -0.345 0.000 1.078 327 L CA 1.308 56.029 54.840 -0.199 0.000 0.749 327 L CB -0.400 41.559 42.059 -0.167 0.000 0.901 327 L HN 0.156 nan 8.230 nan 0.000 0.433 328 R N -0.197 120.161 120.500 -0.235 0.000 2.189 328 R HA -0.090 4.250 4.340 0.000 0.000 0.223 328 R C 1.808 178.030 176.300 -0.129 0.000 1.092 328 R CA 0.725 56.701 56.100 -0.207 0.000 0.989 328 R CB -0.261 30.065 30.300 0.045 0.000 0.876 328 R HN 0.403 nan 8.270 nan 0.000 0.457 329 N N 0.818 119.454 118.700 -0.106 0.000 2.381 329 N HA -0.086 4.654 4.740 0.000 0.000 0.182 329 N C 1.612 177.081 175.510 -0.067 0.000 1.025 329 N CA 0.836 53.857 53.050 -0.047 0.000 0.888 329 N CB 0.010 38.474 38.487 -0.039 0.000 0.965 329 N HN 0.260 nan 8.380 nan 0.000 0.438 330 L N -0.701 120.412 121.223 -0.183 0.000 2.201 330 L HA -0.063 4.277 4.340 0.000 0.000 0.212 330 L C 1.839 178.673 176.870 -0.059 0.000 1.105 330 L CA 0.795 55.535 54.840 -0.167 0.000 0.775 330 L CB -0.494 41.403 42.059 -0.270 0.000 0.913 330 L HN 0.094 nan 8.230 nan 0.000 0.440 331 F N 0.642 120.592 119.950 -0.000 0.000 2.134 331 F HA -0.140 4.387 4.527 0.000 0.000 0.299 331 F C 1.480 177.280 175.800 -0.000 0.000 1.097 331 F CA 0.433 58.432 58.000 -0.000 0.000 1.264 331 F CB -0.113 38.887 39.000 -0.000 0.000 1.001 331 F HN -0.074 nan 8.300 nan 0.000 0.479 332 K N 2.139 122.651 120.400 0.187 0.000 2.146 332 K HA 0.231 4.552 4.320 0.000 0.000 0.220 332 K C 0.132 176.773 176.600 0.069 0.000 1.227 332 K CA 0.143 56.492 56.287 0.103 0.000 1.185 332 K CB -0.607 31.936 32.500 0.071 0.000 1.333 332 K HN 0.367 nan 8.250 nan 0.000 0.242 333 Q N 0.000 119.844 119.800 0.073 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 nan 55.803 nan 0.000 1.022 333 Q CB 0.000 nan 28.738 nan 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481