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 1gu4_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 0.000 176.166 176.300 -0.223 0.000 2.045 268 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 268 D CB 0.000 40.803 40.800 0.005 0.000 0.688 269 K N 1.065 121.245 120.400 -0.368 0.000 2.442 269 K HA -0.056 4.264 4.320 0.000 0.000 0.198 269 K C 0.608 177.074 176.600 -0.223 0.000 1.042 269 K CA 0.813 56.687 56.287 -0.689 0.000 0.958 269 K CB 0.030 32.195 32.500 -0.559 0.000 0.766 269 K HN 0.487 nan 8.250 nan 0.000 0.474 270 H N -0.750 118.274 119.070 -0.076 0.000 2.563 270 H HA 0.096 4.652 4.556 0.000 0.000 0.264 270 H C 0.540 175.897 175.328 0.048 0.000 0.957 270 H CA -0.034 56.018 56.048 0.008 0.000 1.173 270 H CB 0.370 30.126 29.762 -0.011 0.000 1.420 270 H HN -0.073 nan 8.280 nan 0.000 0.551 271 S N 0.936 116.736 115.700 0.167 0.000 2.537 271 S HA -0.079 4.391 4.470 0.000 0.000 0.286 271 S C 1.029 175.720 174.600 0.152 0.000 1.299 271 S CA -0.534 57.751 58.200 0.142 0.000 1.067 271 S CB 0.349 63.628 63.200 0.132 0.000 0.864 271 S HN 0.301 nan 8.310 nan 0.000 0.494 272 D N 2.897 123.357 120.400 0.100 0.000 2.178 272 D HA -0.121 4.519 4.640 0.000 0.000 0.201 272 D C 1.696 178.035 176.300 0.066 0.000 0.980 272 D CA 0.826 54.870 54.000 0.074 0.000 0.842 272 D CB -0.026 40.803 40.800 0.049 0.000 0.948 272 D HN 0.704 nan 8.370 nan 0.000 0.472 273 E N 0.376 120.622 120.200 0.076 0.000 2.106 273 E HA -0.185 4.165 4.350 0.000 0.000 0.192 273 E C 2.020 178.659 176.600 0.066 0.000 0.984 273 E CA 0.621 57.057 56.400 0.059 0.000 0.806 273 E CB -0.232 29.506 29.700 0.063 0.000 0.750 273 E HN 0.390 nan 8.360 nan 0.000 0.458 274 Y N 1.603 121.908 120.300 0.009 0.000 2.163 274 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 274 Y C 2.213 178.110 175.900 -0.005 0.000 1.136 274 Y CA 2.047 60.149 58.100 0.004 0.000 1.147 274 Y CB -0.057 38.408 38.460 0.007 0.000 0.987 274 Y HN -0.078 nan 8.280 nan 0.000 0.509 275 K N 0.412 120.828 120.400 0.027 0.000 2.032 275 K HA -0.186 4.134 4.320 0.000 0.000 0.209 275 K C 2.054 178.580 176.600 -0.125 0.000 1.048 275 K CA 2.409 58.662 56.287 -0.057 0.000 0.927 275 K CB -0.572 31.951 32.500 0.038 0.000 0.712 275 K HN 0.611 nan 8.250 nan 0.000 0.441 276 I N -1.391 119.133 120.570 -0.077 0.000 2.546 276 I HA -0.144 4.026 4.170 0.000 0.000 0.255 276 I C 2.498 178.549 176.117 -0.109 0.000 1.163 276 I CA 0.954 62.211 61.300 -0.072 0.000 1.457 276 I CB -0.300 37.679 38.000 -0.035 0.000 1.092 276 I HN 0.036 nan 8.210 nan 0.000 0.434 277 R N 1.345 121.751 120.500 -0.155 0.000 2.073 277 R HA -0.124 4.216 4.340 0.000 0.000 0.234 277 R C 2.474 178.642 176.300 -0.221 0.000 1.134 277 R CA 1.322 57.319 56.100 -0.172 0.000 0.952 277 R CB -0.102 30.084 30.300 -0.190 0.000 0.850 277 R HN 0.274 nan 8.270 nan 0.000 0.433 278 R N 0.806 121.092 120.500 -0.358 0.000 2.081 278 R HA -0.120 4.220 4.340 0.000 0.000 0.235 278 R C 2.081 178.284 176.300 -0.162 0.000 1.131 278 R CA 1.491 57.411 56.100 -0.299 0.000 0.960 278 R CB -0.717 29.348 30.300 -0.392 0.000 0.856 278 R HN 0.499 nan 8.270 nan 0.000 0.436 279 E N 0.748 120.866 120.200 -0.137 0.000 2.058 279 E HA -0.178 4.172 4.350 0.000 0.000 0.194 279 E C 1.986 178.546 176.600 -0.067 0.000 0.997 279 E CA 1.178 57.528 56.400 -0.083 0.000 0.801 279 E CB 0.111 29.772 29.700 -0.066 0.000 0.746 279 E HN 0.238 nan 8.360 nan 0.000 0.450 280 R N 0.256 120.715 120.500 -0.069 0.000 2.075 280 R HA -0.064 4.276 4.340 0.000 0.000 0.232 280 R C 2.466 178.736 176.300 -0.050 0.000 1.126 280 R CA 1.270 57.339 56.100 -0.052 0.000 0.963 280 R CB -0.420 29.852 30.300 -0.047 0.000 0.858 280 R HN 0.297 nan 8.270 nan 0.000 0.435 281 N N 0.790 119.451 118.700 -0.064 0.000 2.188 281 N HA -0.138 4.602 4.740 0.000 0.000 0.184 281 N C 1.158 176.641 175.510 -0.045 0.000 1.018 281 N CA 0.929 53.947 53.050 -0.053 0.000 0.858 281 N CB 0.044 38.492 38.487 -0.064 0.000 0.989 281 N HN 0.186 nan 8.380 nan 0.000 0.426 282 N N 1.245 119.914 118.700 -0.051 0.000 2.223 282 N HA -0.079 4.661 4.740 0.000 0.000 0.185 282 N C 1.859 177.352 175.510 -0.029 0.000 1.016 282 N CA 0.593 53.620 53.050 -0.039 0.000 0.863 282 N CB -0.212 38.250 38.487 -0.042 0.000 0.983 282 N HN 0.402 nan 8.380 nan 0.000 0.429 283 I N 0.850 121.402 120.570 -0.031 0.000 2.202 283 I HA -0.200 3.970 4.170 0.000 0.000 0.242 283 I C 2.263 178.368 176.117 -0.020 0.000 1.091 283 I CA 0.886 62.172 61.300 -0.024 0.000 1.368 283 I CB -0.235 37.751 38.000 -0.024 0.000 1.058 283 I HN 0.054 nan 8.210 nan 0.000 0.410 284 A N 0.320 123.127 122.820 -0.022 0.000 1.902 284 A HA -0.135 4.185 4.320 0.000 0.000 0.217 284 A C 2.416 179.990 177.584 -0.015 0.000 1.181 284 A CA 1.549 53.575 52.037 -0.018 0.000 0.623 284 A CB -0.891 18.098 19.000 -0.019 0.000 0.818 284 A HN 0.232 nan 8.150 nan 0.000 0.443 285 V N -0.169 119.735 119.914 -0.017 0.000 2.295 285 V HA -0.254 3.866 4.120 0.000 0.000 0.246 285 V C 2.640 178.727 176.094 -0.012 0.000 1.049 285 V CA 2.251 64.542 62.300 -0.014 0.000 1.024 285 V CB -0.769 31.045 31.823 -0.015 0.000 0.648 285 V HN 0.539 nan 8.190 nan 0.000 0.447 286 R N -0.121 120.371 120.500 -0.013 0.000 2.091 286 R HA -0.213 4.127 4.340 0.000 0.000 0.238 286 R C 2.498 178.792 176.300 -0.010 0.000 1.136 286 R CA 1.983 58.076 56.100 -0.011 0.000 0.959 286 R CB -0.291 30.001 30.300 -0.012 0.000 0.856 286 R HN 0.475 nan 8.270 nan 0.000 0.437 287 K N -0.156 120.238 120.400 -0.011 0.000 2.026 287 K HA -0.150 4.170 4.320 0.000 0.000 0.208 287 K C 2.150 178.745 176.600 -0.008 0.000 1.048 287 K CA 1.847 58.128 56.287 -0.009 0.000 0.929 287 K CB -0.227 32.267 32.500 -0.010 0.000 0.713 287 K HN 0.018 nan 8.250 nan 0.000 0.439 288 S N 0.348 116.044 115.700 -0.008 0.000 2.370 288 S HA -0.127 4.343 4.470 0.000 0.000 0.226 288 S C 1.960 176.557 174.600 -0.005 0.000 1.033 288 S CA 1.244 59.440 58.200 -0.006 0.000 1.011 288 S CB -0.134 63.062 63.200 -0.006 0.000 0.852 288 S HN 0.364 nan 8.310 nan 0.000 0.457 289 R N 0.508 121.005 120.500 -0.005 0.000 2.092 289 R HA -0.016 4.324 4.340 0.000 0.000 0.231 289 R C 1.930 178.228 176.300 -0.004 0.000 1.119 289 R CA 1.535 57.633 56.100 -0.004 0.000 0.970 289 R CB -0.301 29.997 30.300 -0.005 0.000 0.864 289 R HN 0.453 nan 8.270 nan 0.000 0.440 290 D N 0.581 120.978 120.400 -0.005 0.000 2.144 290 D HA -0.115 4.526 4.640 0.000 0.000 0.200 290 D C 1.608 177.905 176.300 -0.004 0.000 0.978 290 D CA 1.145 55.142 54.000 -0.005 0.000 0.833 290 D CB 0.020 40.816 40.800 -0.007 0.000 0.961 290 D HN 0.180 nan 8.370 nan 0.000 0.470 291 K N 0.690 121.088 120.400 -0.004 0.000 2.097 291 K HA -0.050 4.270 4.320 0.000 0.000 0.206 291 K C 2.107 178.707 176.600 -0.001 0.000 1.049 291 K CA 1.048 57.333 56.287 -0.003 0.000 0.933 291 K CB 0.002 32.500 32.500 -0.003 0.000 0.717 291 K HN 0.007 nan 8.250 nan 0.000 0.442 292 A N 1.754 124.574 122.820 -0.001 0.000 1.898 292 A HA -0.160 4.160 4.320 0.000 0.000 0.216 292 A C 1.845 179.430 177.584 0.002 0.000 1.181 292 A CA 1.356 53.394 52.037 0.001 0.000 0.620 292 A CB -0.212 18.789 19.000 0.001 0.000 0.819 292 A HN 0.172 nan 8.150 nan 0.000 0.442 293 K N -0.904 119.497 120.400 0.001 0.000 2.097 293 K HA -0.079 4.241 4.320 0.000 0.000 0.206 293 K C 2.037 178.638 176.600 0.002 0.000 1.049 293 K CA 1.371 57.659 56.287 0.001 0.000 0.933 293 K CB -0.236 32.263 32.500 -0.001 0.000 0.717 293 K HN 0.353 nan 8.250 nan 0.000 0.442 294 M N 0.590 120.190 119.600 0.000 0.000 2.077 294 M HA -0.112 4.368 4.480 0.000 0.000 0.261 294 M C 2.020 178.323 176.300 0.006 0.000 1.070 294 M CA 1.592 56.892 55.300 -0.001 0.000 1.125 294 M CB -0.870 31.727 32.600 -0.004 0.000 1.339 294 M HN 0.099 nan 8.290 nan 0.000 0.409 295 R N 0.173 120.677 120.500 0.007 0.000 2.091 295 R HA -0.145 4.195 4.340 0.000 0.000 0.238 295 R C 1.877 178.187 176.300 0.017 0.000 1.136 295 R CA 1.334 57.441 56.100 0.012 0.000 0.959 295 R CB -0.484 29.822 30.300 0.009 0.000 0.856 295 R HN 0.486 nan 8.270 nan 0.000 0.437 296 N N 0.798 119.506 118.700 0.014 0.000 2.188 296 N HA -0.105 4.635 4.740 0.000 0.000 0.184 296 N C 1.930 177.454 175.510 0.024 0.000 1.018 296 N CA 1.008 54.068 53.050 0.016 0.000 0.858 296 N CB -0.159 38.334 38.487 0.011 0.000 0.989 296 N HN 0.221 nan 8.380 nan 0.000 0.426 297 L N 0.833 122.070 121.223 0.023 0.000 2.093 297 L HA -0.123 4.217 4.340 0.000 0.000 0.208 297 L C 2.464 179.370 176.870 0.060 0.000 1.085 297 L CA 0.991 55.849 54.840 0.031 0.000 0.755 297 L CB -0.328 41.739 42.059 0.013 0.000 0.904 297 L HN 0.097 nan 8.230 nan 0.000 0.435 298 E N 0.321 120.554 120.200 0.056 0.000 2.051 298 E HA -0.182 4.168 4.350 0.000 0.000 0.192 298 E C 1.991 178.657 176.600 0.110 0.000 0.991 298 E CA 2.061 58.520 56.400 0.098 0.000 0.799 298 E CB -0.280 29.458 29.700 0.063 0.000 0.748 298 E HN 0.233 nan 8.360 nan 0.000 0.449 299 T N 0.833 115.422 114.554 0.059 0.000 2.720 299 T HA -0.193 4.157 4.350 0.000 0.000 0.268 299 T C 1.772 176.491 174.700 0.032 0.000 1.037 299 T CA 1.716 63.837 62.100 0.036 0.000 1.144 299 T CB -0.249 68.632 68.868 0.021 0.000 0.864 299 T HN 0.323 nan 8.240 nan 0.000 0.444 300 Q N -0.463 119.365 119.800 0.047 0.000 2.119 300 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 300 Q C 2.205 178.238 176.000 0.054 0.000 0.972 300 Q CA 1.455 57.282 55.803 0.040 0.000 0.847 300 Q CB -0.219 28.544 28.738 0.043 0.000 0.903 300 Q HN 0.656 nan 8.270 nan 0.000 0.433 301 H N 1.331 120.400 119.070 -0.001 0.000 2.321 301 H HA -0.060 4.496 4.556 0.000 0.000 0.300 301 H C 1.648 176.975 175.328 -0.001 0.000 1.087 301 H CA 1.754 57.802 56.048 -0.001 0.000 1.319 301 H CB 0.182 29.944 29.762 -0.001 0.000 1.379 301 H HN -0.001 nan 8.280 nan 0.000 0.501 302 K N -0.353 119.934 120.400 -0.189 0.000 2.152 302 K HA -0.109 4.211 4.320 0.000 0.000 0.206 302 K C 2.257 178.757 176.600 -0.166 0.000 1.048 302 K CA 1.285 57.441 56.287 -0.217 0.000 0.933 302 K CB -0.088 32.370 32.500 -0.070 0.000 0.721 302 K HN 0.147 nan 8.250 nan 0.000 0.447 303 V N 1.758 121.612 119.914 -0.100 0.000 2.295 303 V HA -0.238 3.882 4.120 0.000 0.000 0.246 303 V C 2.175 178.220 176.094 -0.083 0.000 1.049 303 V CA 1.575 63.834 62.300 -0.068 0.000 1.024 303 V CB -0.357 31.446 31.823 -0.033 0.000 0.648 303 V HN 0.281 nan 8.190 nan 0.000 0.447 304 L N -0.538 120.626 121.223 -0.099 0.000 2.046 304 L HA -0.203 4.137 4.340 0.000 0.000 0.208 304 L C 2.569 179.367 176.870 -0.119 0.000 1.077 304 L CA 1.738 56.529 54.840 -0.082 0.000 0.747 304 L CB -0.650 41.384 42.059 -0.042 0.000 0.896 304 L HN 0.387 nan 8.230 nan 0.000 0.432 305 E N 0.267 120.327 120.200 -0.233 0.000 2.023 305 E HA -0.235 4.115 4.350 0.000 0.000 0.196 305 E C 2.344 178.877 176.600 -0.111 0.000 1.003 305 E CA 1.285 57.563 56.400 -0.203 0.000 0.809 305 E CB -0.209 29.298 29.700 -0.321 0.000 0.755 305 E HN 0.412 nan 8.360 nan 0.000 0.449 306 L N 0.703 121.863 121.223 -0.104 0.000 2.079 306 L HA -0.202 4.138 4.340 0.000 0.000 0.210 306 L C 2.622 179.465 176.870 -0.046 0.000 1.081 306 L CA 1.161 55.963 54.840 -0.063 0.000 0.752 306 L CB -0.638 41.388 42.059 -0.055 0.000 0.896 306 L HN 0.209 nan 8.230 nan 0.000 0.433 307 T N -0.127 114.398 114.554 -0.048 0.000 2.708 307 T HA -0.184 4.166 4.350 0.000 0.000 0.266 307 T C 2.020 176.704 174.700 -0.026 0.000 1.037 307 T CA 1.452 63.533 62.100 -0.032 0.000 1.146 307 T CB -0.219 68.631 68.868 -0.030 0.000 0.865 307 T HN 0.468 nan 8.240 nan 0.000 0.435 308 A N 1.235 124.037 122.820 -0.030 0.000 1.902 308 A HA -0.104 4.216 4.320 0.000 0.000 0.217 308 A C 2.194 179.767 177.584 -0.018 0.000 1.181 308 A CA 2.000 54.024 52.037 -0.021 0.000 0.623 308 A CB -0.609 18.379 19.000 -0.019 0.000 0.818 308 A HN 0.483 nan 8.150 nan 0.000 0.443 309 E N 0.662 120.848 120.200 -0.024 0.000 2.077 309 E HA -0.177 4.173 4.350 0.000 0.000 0.193 309 E C 1.734 178.325 176.600 -0.015 0.000 0.989 309 E CA 1.710 58.099 56.400 -0.019 0.000 0.800 309 E CB -0.270 29.416 29.700 -0.023 0.000 0.746 309 E HN 0.544 nan 8.360 nan 0.000 0.452 310 N N 0.417 119.107 118.700 -0.017 0.000 2.223 310 N HA -0.167 4.573 4.740 0.000 0.000 0.185 310 N C 1.601 177.104 175.510 -0.011 0.000 1.016 310 N CA 1.334 54.376 53.050 -0.013 0.000 0.863 310 N CB -0.356 38.123 38.487 -0.015 0.000 0.983 310 N HN 0.248 nan 8.380 nan 0.000 0.429 311 E N 1.335 121.528 120.200 -0.011 0.000 2.072 311 E HA -0.102 4.248 4.350 0.000 0.000 0.191 311 E C 1.987 178.583 176.600 -0.007 0.000 0.985 311 E CA 1.024 57.419 56.400 -0.008 0.000 0.801 311 E CB -0.077 29.618 29.700 -0.008 0.000 0.750 311 E HN 0.263 nan 8.360 nan 0.000 0.452 312 R N -0.132 120.364 120.500 -0.007 0.000 2.073 312 R HA -0.073 4.267 4.340 0.000 0.000 0.234 312 R C 2.428 178.725 176.300 -0.005 0.000 1.134 312 R CA 1.539 57.635 56.100 -0.006 0.000 0.952 312 R CB -0.360 29.937 30.300 -0.006 0.000 0.850 312 R HN 0.281 nan 8.270 nan 0.000 0.433 313 L N 0.555 121.774 121.223 -0.006 0.000 2.083 313 L HA -0.185 4.155 4.340 0.000 0.000 0.209 313 L C 2.694 179.561 176.870 -0.004 0.000 1.083 313 L CA 1.185 56.022 54.840 -0.005 0.000 0.752 313 L CB -0.481 41.574 42.059 -0.006 0.000 0.899 313 L HN 0.286 nan 8.230 nan 0.000 0.433 314 Q N 0.522 120.320 119.800 -0.005 0.000 2.084 314 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 314 Q C 2.137 178.135 176.000 -0.003 0.000 0.978 314 Q CA 1.606 57.407 55.803 -0.004 0.000 0.844 314 Q CB 0.003 28.738 28.738 -0.004 0.000 0.898 314 Q HN 0.138 nan 8.270 nan 0.000 0.426 315 K N 0.332 120.730 120.400 -0.004 0.000 2.097 315 K HA -0.121 4.199 4.320 0.000 0.000 0.205 315 K C 1.971 178.569 176.600 -0.003 0.000 1.050 315 K CA 1.227 57.512 56.287 -0.003 0.000 0.938 315 K CB -0.189 32.309 32.500 -0.003 0.000 0.718 315 K HN 0.273 nan 8.250 nan 0.000 0.442 316 K N 0.858 121.256 120.400 -0.003 0.000 2.057 316 K HA -0.073 4.247 4.320 0.000 0.000 0.206 316 K C 2.022 178.621 176.600 -0.002 0.000 1.050 316 K CA 0.753 57.039 56.287 -0.003 0.000 0.935 316 K CB 0.097 32.595 32.500 -0.003 0.000 0.715 316 K HN -0.165 nan 8.250 nan 0.000 0.439 317 V N 1.811 121.724 119.914 -0.002 0.000 2.287 317 V HA -0.260 3.860 4.120 0.000 0.000 0.248 317 V C 1.925 178.018 176.094 -0.001 0.000 1.053 317 V CA 2.040 64.339 62.300 -0.001 0.000 1.027 317 V CB -0.408 31.415 31.823 -0.001 0.000 0.646 317 V HN 0.407 nan 8.190 nan 0.000 0.447 318 E N -0.533 119.666 120.200 -0.002 0.000 2.110 318 E HA -0.295 4.055 4.350 0.000 0.000 0.193 318 E C 2.227 178.826 176.600 -0.003 0.000 0.988 318 E CA 1.355 57.754 56.400 -0.002 0.000 0.804 318 E CB -0.124 29.575 29.700 -0.002 0.000 0.745 318 E HN 0.542 nan 8.360 nan 0.000 0.458 319 Q N 1.029 120.827 119.800 -0.003 0.000 2.046 319 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 319 Q C 2.015 178.012 176.000 -0.005 0.000 0.975 319 Q CA 1.263 57.063 55.803 -0.004 0.000 0.836 319 Q CB -0.157 28.579 28.738 -0.005 0.000 0.896 319 Q HN 0.268 nan 8.270 nan 0.000 0.428 320 L N -0.243 120.978 121.223 -0.004 0.000 2.083 320 L HA -0.171 4.169 4.340 0.000 0.000 0.209 320 L C 2.383 179.251 176.870 -0.003 0.000 1.083 320 L CA 1.329 56.167 54.840 -0.003 0.000 0.752 320 L CB -0.447 41.612 42.059 -0.001 0.000 0.899 320 L HN 0.175 nan 8.230 nan 0.000 0.433 321 S N -0.569 115.130 115.700 -0.001 0.000 2.383 321 S HA -0.118 4.352 4.470 0.000 0.000 0.227 321 S C 2.042 176.641 174.600 -0.003 0.000 1.026 321 S CA 0.983 59.183 58.200 0.000 0.000 0.981 321 S CB -0.163 63.038 63.200 0.001 0.000 0.818 321 S HN 0.361 nan 8.310 nan 0.000 0.472 322 R N 1.048 121.545 120.500 -0.005 0.000 2.075 322 R HA -0.043 4.297 4.340 0.000 0.000 0.232 322 R C 2.257 178.549 176.300 -0.013 0.000 1.126 322 R CA 1.249 57.344 56.100 -0.008 0.000 0.963 322 R CB -0.255 30.040 30.300 -0.008 0.000 0.858 322 R HN 0.510 nan 8.270 nan 0.000 0.435 323 E N 0.649 120.841 120.200 -0.014 0.000 2.110 323 E HA -0.163 4.187 4.350 0.000 0.000 0.193 323 E C 2.043 178.628 176.600 -0.025 0.000 0.988 323 E CA 0.909 57.297 56.400 -0.020 0.000 0.804 323 E CB -0.039 29.651 29.700 -0.016 0.000 0.745 323 E HN 0.276 nan 8.360 nan 0.000 0.458 324 L N 0.509 121.723 121.223 -0.015 0.000 2.056 324 L HA -0.165 4.175 4.340 0.000 0.000 0.207 324 L C 2.511 179.371 176.870 -0.017 0.000 1.078 324 L CA 0.838 55.670 54.840 -0.012 0.000 0.749 324 L CB -0.225 41.836 42.059 0.004 0.000 0.901 324 L HN 0.055 nan 8.230 nan 0.000 0.433 325 S N -0.818 114.875 115.700 -0.012 0.000 2.356 325 S HA -0.189 4.281 4.470 0.000 0.000 0.223 325 S C 1.995 176.576 174.600 -0.031 0.000 1.032 325 S CA 1.875 60.069 58.200 -0.011 0.000 1.005 325 S CB -0.378 62.819 63.200 -0.005 0.000 0.867 325 S HN 0.431 nan 8.310 nan 0.000 0.449 326 T N 2.938 117.470 114.554 -0.038 0.000 2.720 326 T HA -0.016 4.334 4.350 0.000 0.000 0.268 326 T C 1.734 176.379 174.700 -0.092 0.000 1.037 326 T CA 1.042 63.111 62.100 -0.053 0.000 1.144 326 T CB -0.434 68.407 68.868 -0.044 0.000 0.864 326 T HN 0.243 nan 8.240 nan 0.000 0.444 327 L N 0.205 121.361 121.223 -0.111 0.000 2.056 327 L HA -0.024 4.316 4.340 0.000 0.000 0.207 327 L C 2.840 179.509 176.870 -0.335 0.000 1.078 327 L CA 1.315 56.038 54.840 -0.195 0.000 0.749 327 L CB -0.442 41.519 42.059 -0.163 0.000 0.901 327 L HN 0.144 nan 8.230 nan 0.000 0.433 328 R N -0.066 120.302 120.500 -0.220 0.000 2.189 328 R HA -0.094 4.246 4.340 0.000 0.000 0.223 328 R C 1.816 178.051 176.300 -0.107 0.000 1.092 328 R CA 0.732 56.726 56.100 -0.176 0.000 0.989 328 R CB -0.291 30.051 30.300 0.069 0.000 0.876 328 R HN 0.429 nan 8.270 nan 0.000 0.457 329 N N 0.790 119.430 118.700 -0.100 0.000 2.396 329 N HA -0.078 4.662 4.740 0.000 0.000 0.180 329 N C 1.623 177.091 175.510 -0.071 0.000 1.028 329 N CA 0.822 53.845 53.050 -0.045 0.000 0.893 329 N CB 0.024 38.488 38.487 -0.038 0.000 0.967 329 N HN 0.256 nan 8.380 nan 0.000 0.440 330 L N -0.580 120.528 121.223 -0.191 0.000 2.275 330 L HA -0.055 4.285 4.340 0.000 0.000 0.215 330 L C 1.788 178.599 176.870 -0.098 0.000 1.119 330 L CA 0.717 55.447 54.840 -0.183 0.000 0.790 330 L CB -0.473 41.420 42.059 -0.277 0.000 0.919 330 L HN 0.087 nan 8.230 nan 0.000 0.443 331 F N 0.658 120.608 119.950 -0.000 0.000 2.146 331 F HA -0.125 4.402 4.527 0.000 0.000 0.298 331 F C 1.534 177.334 175.800 -0.000 0.000 1.096 331 F CA 0.451 58.451 58.000 -0.000 0.000 1.275 331 F CB -0.078 38.922 39.000 -0.000 0.000 1.008 331 F HN -0.079 nan 8.300 nan 0.000 0.480 332 K N 2.057 122.569 120.400 0.187 0.000 2.360 332 K HA 0.230 4.550 4.320 0.000 0.000 0.225 332 K C 0.129 176.769 176.600 0.067 0.000 1.246 332 K CA 0.145 56.495 56.287 0.104 0.000 1.198 332 K CB -0.701 31.843 32.500 0.073 0.000 1.348 332 K HN 0.376 nan 8.250 nan 0.000 0.232 333 Q N 0.000 119.843 119.800 0.072 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