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 1io4_1_B DATA FIRST_RESID 265 DATA SEQUENCE KTVDKHSDEY KIRRERNNIA VRKSRDKAKM RNLETQHKVL ELTAENERLQ DATA SEQUENCE KKVEQLSREL STLRNLFKQL 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 265 K HA 0.000 nan 4.320 nan 0.000 0.000 265 K C 0.000 176.597 176.600 -0.006 0.000 0.000 265 K CA 0.000 56.288 56.287 0.002 0.000 0.000 265 K CB 0.000 32.505 32.500 0.008 0.000 0.000 266 T N 0.964 115.510 114.554 -0.012 0.000 2.791 266 T HA 0.613 4.963 4.350 0.000 0.000 0.288 266 T C -0.139 174.540 174.700 -0.035 0.000 0.999 266 T CA -0.594 61.490 62.100 -0.027 0.000 0.952 266 T CB 1.166 70.019 68.868 -0.025 0.000 0.938 266 T HN 0.217 nan 8.240 nan 0.000 0.444 267 V N 2.022 121.897 119.914 -0.065 0.000 3.113 267 V HA 0.521 4.641 4.120 0.000 0.000 0.316 267 V C -0.539 175.460 176.094 -0.158 0.000 1.125 267 V CA -1.163 61.087 62.300 -0.084 0.000 1.026 267 V CB 2.205 33.991 31.823 -0.061 0.000 1.080 267 V HN 0.761 nan 8.190 nan 0.000 0.444 268 D N 1.072 121.386 120.400 -0.143 0.000 2.233 268 D HA 0.275 4.915 4.640 0.000 0.000 0.240 268 D C 0.408 176.516 176.300 -0.320 0.000 1.074 268 D CA -0.415 53.489 54.000 -0.161 0.000 0.838 268 D CB 1.984 42.769 40.800 -0.026 0.000 1.124 268 D HN 0.426 nan 8.370 nan 0.000 0.475 269 K N 0.750 120.854 120.400 -0.493 0.000 2.574 269 K HA -0.085 4.235 4.320 0.000 0.000 0.193 269 K C 0.788 177.198 176.600 -0.317 0.000 1.035 269 K CA 0.632 56.509 56.287 -0.684 0.000 0.982 269 K CB 0.256 32.413 32.500 -0.572 0.000 0.795 269 K HN 0.413 nan 8.250 nan 0.000 0.491 270 H N -0.896 118.165 119.070 -0.014 0.000 2.750 270 H HA 0.054 4.610 4.556 0.000 0.000 0.263 270 H C 1.189 176.561 175.328 0.072 0.000 0.964 270 H CA 0.154 56.231 56.048 0.047 0.000 1.205 270 H CB 0.333 30.103 29.762 0.014 0.000 1.454 270 H HN 0.132 nan 8.280 nan 0.000 0.503 271 S N 0.855 116.652 115.700 0.160 0.000 2.687 271 S HA -0.083 4.387 4.470 0.000 0.000 0.248 271 S C 0.835 175.524 174.600 0.147 0.000 1.390 271 S CA 0.432 58.712 58.200 0.133 0.000 0.963 271 S CB 0.844 64.109 63.200 0.108 0.000 0.957 271 S HN 0.139 nan 8.310 nan 0.000 0.584 272 D N -0.154 120.310 120.400 0.106 0.000 2.468 272 D HA 0.091 4.731 4.640 0.000 0.000 0.243 272 D C 1.938 178.280 176.300 0.070 0.000 0.994 272 D CA 0.750 54.797 54.000 0.078 0.000 0.932 272 D CB -0.386 40.445 40.800 0.051 0.000 1.078 272 D HN 0.782 nan 8.370 nan 0.000 0.473 273 E N -0.499 119.743 120.200 0.070 0.000 2.171 273 E HA -0.268 4.082 4.350 0.000 0.000 0.197 273 E C 1.751 178.392 176.600 0.069 0.000 0.997 273 E CA 0.847 57.280 56.400 0.055 0.000 0.810 273 E CB -0.062 29.672 29.700 0.057 0.000 0.738 273 E HN 0.330 nan 8.360 nan 0.000 0.467 274 Y N 1.327 121.628 120.300 0.001 0.000 2.145 274 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 274 Y C 1.878 177.773 175.900 -0.009 0.000 1.145 274 Y CA 1.742 59.837 58.100 -0.007 0.000 1.148 274 Y CB 0.013 38.465 38.460 -0.015 0.000 0.981 274 Y HN -0.117 nan 8.280 nan 0.000 0.507 275 K N 0.086 120.414 120.400 -0.121 0.000 2.031 275 K HA -0.107 4.213 4.320 0.000 0.000 0.205 275 K C 2.140 178.637 176.600 -0.171 0.000 1.049 275 K CA 1.778 57.942 56.287 -0.205 0.000 0.939 275 K CB -0.358 32.126 32.500 -0.027 0.000 0.717 275 K HN 0.366 nan 8.250 nan 0.000 0.438 276 I N 1.016 121.536 120.570 -0.084 0.000 2.151 276 I HA -0.338 3.832 4.170 0.000 0.000 0.243 276 I C 2.596 178.658 176.117 -0.092 0.000 1.080 276 I CA 1.507 62.768 61.300 -0.065 0.000 1.339 276 I CB -0.328 37.655 38.000 -0.029 0.000 1.039 276 I HN 0.174 nan 8.210 nan 0.000 0.409 277 R N 0.250 120.685 120.500 -0.108 0.000 2.062 277 R HA -0.163 4.177 4.340 0.000 0.000 0.231 277 R C 2.469 178.668 176.300 -0.169 0.000 1.136 277 R CA 1.288 57.323 56.100 -0.108 0.000 0.948 277 R CB -0.344 29.913 30.300 -0.072 0.000 0.845 277 R HN 0.107 nan 8.270 nan 0.000 0.430 278 R N 0.949 121.254 120.500 -0.325 0.000 2.170 278 R HA -0.181 4.159 4.340 0.000 0.000 0.242 278 R C 1.851 178.025 176.300 -0.210 0.000 1.145 278 R CA 1.668 57.551 56.100 -0.360 0.000 0.984 278 R CB -0.152 29.715 30.300 -0.722 0.000 0.869 278 R HN 0.114 nan 8.270 nan 0.000 0.455 279 E N 0.082 120.180 120.200 -0.170 0.000 2.021 279 E HA -0.028 4.322 4.350 0.000 0.000 0.189 279 E C 1.760 178.315 176.600 -0.075 0.000 0.980 279 E CA 1.289 57.627 56.400 -0.103 0.000 0.803 279 E CB -0.069 29.583 29.700 -0.081 0.000 0.766 279 E HN 0.210 nan 8.360 nan 0.000 0.449 280 R N 0.740 121.198 120.500 -0.069 0.000 2.133 280 R HA -0.180 4.160 4.340 0.000 0.000 0.247 280 R C 2.252 178.525 176.300 -0.046 0.000 1.151 280 R CA 1.433 57.504 56.100 -0.048 0.000 0.971 280 R CB -0.776 29.499 30.300 -0.042 0.000 0.866 280 R HN 0.333 nan 8.270 nan 0.000 0.447 281 N N 1.089 119.755 118.700 -0.057 0.000 2.084 281 N HA -0.158 4.582 4.740 0.000 0.000 0.190 281 N C 1.326 176.812 175.510 -0.040 0.000 1.030 281 N CA 1.282 54.304 53.050 -0.046 0.000 0.849 281 N CB -0.132 38.322 38.487 -0.054 0.000 1.012 281 N HN 0.191 nan 8.380 nan 0.000 0.423 282 N N 1.261 119.932 118.700 -0.049 0.000 2.137 282 N HA -0.136 4.604 4.740 0.000 0.000 0.190 282 N C 1.961 177.453 175.510 -0.029 0.000 1.017 282 N CA 0.882 53.909 53.050 -0.038 0.000 0.859 282 N CB -0.417 38.043 38.487 -0.044 0.000 1.002 282 N HN 0.426 nan 8.380 nan 0.000 0.428 283 I N 0.961 121.513 120.570 -0.030 0.000 2.142 283 I HA -0.223 3.947 4.170 0.000 0.000 0.240 283 I C 2.349 178.454 176.117 -0.019 0.000 1.078 283 I CA 1.176 62.462 61.300 -0.023 0.000 1.343 283 I CB -0.403 37.583 38.000 -0.024 0.000 1.046 283 I HN 0.046 nan 8.210 nan 0.000 0.405 284 A N 0.446 123.254 122.820 -0.020 0.000 1.978 284 A HA -0.141 4.179 4.320 0.000 0.000 0.220 284 A C 2.401 179.977 177.584 -0.014 0.000 1.170 284 A CA 1.787 53.814 52.037 -0.016 0.000 0.636 284 A CB -0.928 18.062 19.000 -0.016 0.000 0.810 284 A HN 0.281 nan 8.150 nan 0.000 0.448 285 V N -0.395 119.509 119.914 -0.016 0.000 2.548 285 V HA -0.187 3.933 4.120 0.000 0.000 0.249 285 V C 2.536 178.623 176.094 -0.011 0.000 1.055 285 V CA 2.011 64.303 62.300 -0.013 0.000 1.065 285 V CB -0.805 31.010 31.823 -0.014 0.000 0.681 285 V HN 0.637 nan 8.190 nan 0.000 0.462 286 R N 0.770 121.262 120.500 -0.013 0.000 2.081 286 R HA -0.177 4.163 4.340 0.000 0.000 0.235 286 R C 2.479 178.773 176.300 -0.009 0.000 1.131 286 R CA 1.567 57.660 56.100 -0.011 0.000 0.960 286 R CB -0.214 30.079 30.300 -0.012 0.000 0.856 286 R HN 0.453 nan 8.270 nan 0.000 0.436 287 K N -0.022 120.372 120.400 -0.010 0.000 2.103 287 K HA -0.056 4.264 4.320 0.000 0.000 0.204 287 K C 1.920 178.516 176.600 -0.007 0.000 1.052 287 K CA 1.921 58.202 56.287 -0.009 0.000 0.945 287 K CB -0.375 32.120 32.500 -0.009 0.000 0.722 287 K HN 0.100 nan 8.250 nan 0.000 0.443 288 S N 0.796 116.492 115.700 -0.007 0.000 2.356 288 S HA -0.138 4.332 4.470 0.000 0.000 0.223 288 S C 2.271 176.868 174.600 -0.005 0.000 1.032 288 S CA 1.288 59.485 58.200 -0.006 0.000 1.005 288 S CB -0.241 62.955 63.200 -0.006 0.000 0.867 288 S HN 0.518 nan 8.310 nan 0.000 0.449 289 R N 0.397 120.894 120.500 -0.005 0.000 2.062 289 R HA -0.036 4.304 4.340 0.000 0.000 0.229 289 R C 1.742 178.039 176.300 -0.004 0.000 1.128 289 R CA 1.622 57.719 56.100 -0.004 0.000 0.960 289 R CB -0.501 29.796 30.300 -0.004 0.000 0.855 289 R HN 0.419 nan 8.270 nan 0.000 0.432 290 D N 0.370 120.766 120.400 -0.005 0.000 2.315 290 D HA -0.179 4.461 4.640 0.000 0.000 0.211 290 D C 1.529 177.825 176.300 -0.006 0.000 0.977 290 D CA 1.121 55.117 54.000 -0.006 0.000 0.894 290 D CB 0.213 41.009 40.800 -0.007 0.000 0.910 290 D HN 0.089 nan 8.370 nan 0.000 0.490 291 K N 0.945 121.342 120.400 -0.005 0.000 2.099 291 K HA 0.095 4.415 4.320 0.000 0.000 0.203 291 K C 1.855 178.453 176.600 -0.003 0.000 1.047 291 K CA 1.070 57.355 56.287 -0.004 0.000 0.963 291 K CB -0.471 32.027 32.500 -0.004 0.000 0.759 291 K HN -0.077 nan 8.250 nan 0.000 0.451 292 A N 1.291 124.110 122.820 -0.002 0.000 1.986 292 A HA -0.229 4.091 4.320 0.000 0.000 0.220 292 A C 1.926 179.510 177.584 0.000 0.000 1.171 292 A CA 1.904 53.941 52.037 -0.000 0.000 0.640 292 A CB -0.488 18.512 19.000 -0.000 0.000 0.811 292 A HN 0.360 nan 8.150 nan 0.000 0.451 293 K N -0.967 119.432 120.400 -0.001 0.000 2.009 293 K HA -0.104 4.216 4.320 0.000 0.000 0.210 293 K C 2.080 178.679 176.600 -0.001 0.000 1.049 293 K CA 1.794 58.080 56.287 -0.001 0.000 0.929 293 K CB -0.299 32.199 32.500 -0.003 0.000 0.714 293 K HN 0.503 nan 8.250 nan 0.000 0.440 294 M N 0.354 119.952 119.600 -0.003 0.000 2.279 294 M HA -0.169 4.311 4.480 0.000 0.000 0.264 294 M C 2.019 178.320 176.300 0.002 0.000 1.062 294 M CA 1.493 56.791 55.300 -0.004 0.000 1.099 294 M CB -0.296 32.300 32.600 -0.008 0.000 1.394 294 M HN 0.137 nan 8.290 nan 0.000 0.426 295 R N 0.099 120.601 120.500 0.004 0.000 2.075 295 R HA -0.075 4.265 4.340 0.000 0.000 0.232 295 R C 1.895 178.204 176.300 0.013 0.000 1.126 295 R CA 1.200 57.305 56.100 0.009 0.000 0.963 295 R CB -0.451 29.853 30.300 0.007 0.000 0.858 295 R HN 0.422 nan 8.270 nan 0.000 0.435 296 N N 1.103 119.810 118.700 0.011 0.000 2.120 296 N HA -0.151 4.589 4.740 0.000 0.000 0.188 296 N C 1.795 177.317 175.510 0.020 0.000 1.024 296 N CA 0.893 53.951 53.050 0.014 0.000 0.852 296 N CB -0.277 38.215 38.487 0.009 0.000 1.003 296 N HN 0.071 nan 8.380 nan 0.000 0.424 297 L N 1.559 122.791 121.223 0.015 0.000 2.042 297 L HA -0.177 4.163 4.340 0.000 0.000 0.210 297 L C 2.334 179.227 176.870 0.039 0.000 1.076 297 L CA 1.681 56.532 54.840 0.018 0.000 0.749 297 L CB -0.452 41.607 42.059 -0.000 0.000 0.893 297 L HN 0.073 nan 8.230 nan 0.000 0.432 298 E N -1.309 118.913 120.200 0.036 0.000 2.072 298 E HA -0.172 4.178 4.350 0.000 0.000 0.191 298 E C 2.071 178.724 176.600 0.088 0.000 0.985 298 E CA 1.856 58.297 56.400 0.068 0.000 0.801 298 E CB -0.415 29.311 29.700 0.044 0.000 0.750 298 E HN 0.394 nan 8.360 nan 0.000 0.452 299 T N 0.795 115.379 114.554 0.051 0.000 2.699 299 T HA -0.212 4.138 4.350 0.000 0.000 0.268 299 T C 1.732 176.457 174.700 0.041 0.000 1.036 299 T CA 1.793 63.915 62.100 0.038 0.000 1.147 299 T CB -0.225 68.657 68.868 0.023 0.000 0.862 299 T HN 0.317 nan 8.240 nan 0.000 0.446 300 Q N -0.511 119.319 119.800 0.051 0.000 2.050 300 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 300 Q C 2.211 178.253 176.000 0.069 0.000 0.980 300 Q CA 1.727 57.558 55.803 0.048 0.000 0.840 300 Q CB -0.267 28.499 28.738 0.047 0.000 0.898 300 Q HN 0.638 nan 8.270 nan 0.000 0.424 301 H N 1.284 120.354 119.070 -0.001 0.000 2.319 301 H HA -0.120 4.436 4.556 0.000 0.000 0.299 301 H C 1.961 177.288 175.328 -0.001 0.000 1.092 301 H CA 1.996 58.043 56.048 -0.001 0.000 1.302 301 H CB 0.058 29.819 29.762 -0.001 0.000 1.373 301 H HN 0.032 nan 8.280 nan 0.000 0.497 302 K N -0.227 120.157 120.400 -0.027 0.000 2.218 302 K HA -0.127 4.193 4.320 0.000 0.000 0.205 302 K C 2.044 178.585 176.600 -0.099 0.000 1.046 302 K CA 1.275 57.509 56.287 -0.088 0.000 0.933 302 K CB -0.130 32.365 32.500 -0.007 0.000 0.728 302 K HN 0.220 nan 8.250 nan 0.000 0.454 303 V N 1.402 121.278 119.914 -0.062 0.000 2.307 303 V HA -0.247 3.873 4.120 0.000 0.000 0.245 303 V C 2.240 178.289 176.094 -0.075 0.000 1.045 303 V CA 1.551 63.821 62.300 -0.050 0.000 1.024 303 V CB -0.248 31.561 31.823 -0.022 0.000 0.651 303 V HN 0.342 nan 8.190 nan 0.000 0.449 304 L N -0.501 120.658 121.223 -0.105 0.000 2.027 304 L HA -0.195 4.145 4.340 0.000 0.000 0.206 304 L C 2.556 179.334 176.870 -0.153 0.000 1.074 304 L CA 1.915 56.688 54.840 -0.111 0.000 0.745 304 L CB -0.609 41.391 42.059 -0.100 0.000 0.898 304 L HN 0.398 nan 8.230 nan 0.000 0.433 305 E N 0.488 120.527 120.200 -0.269 0.000 2.049 305 E HA -0.253 4.097 4.350 0.000 0.000 0.198 305 E C 2.367 178.896 176.600 -0.118 0.000 1.007 305 E CA 1.395 57.657 56.400 -0.230 0.000 0.809 305 E CB -0.037 29.483 29.700 -0.301 0.000 0.749 305 E HN 0.379 nan 8.360 nan 0.000 0.450 306 L N -0.052 121.112 121.223 -0.098 0.000 2.017 306 L HA -0.175 4.165 4.340 0.000 0.000 0.208 306 L C 2.699 179.541 176.870 -0.047 0.000 1.073 306 L CA 1.509 56.314 54.840 -0.058 0.000 0.745 306 L CB -0.637 41.395 42.059 -0.045 0.000 0.894 306 L HN 0.236 nan 8.230 nan 0.000 0.432 307 T N -0.112 114.413 114.554 -0.048 0.000 2.778 307 T HA -0.241 4.109 4.350 0.000 0.000 0.269 307 T C 1.847 176.527 174.700 -0.032 0.000 1.050 307 T CA 1.493 63.572 62.100 -0.035 0.000 1.137 307 T CB -0.130 68.718 68.868 -0.033 0.000 0.860 307 T HN 0.488 nan 8.240 nan 0.000 0.468 308 A N 0.894 123.690 122.820 -0.041 0.000 1.897 308 A HA -0.030 4.290 4.320 0.000 0.000 0.215 308 A C 2.317 179.885 177.584 -0.027 0.000 1.181 308 A CA 1.079 53.096 52.037 -0.033 0.000 0.620 308 A CB -0.376 18.601 19.000 -0.039 0.000 0.821 308 A HN 0.317 nan 8.150 nan 0.000 0.443 309 E N 0.609 120.791 120.200 -0.031 0.000 2.058 309 E HA -0.190 4.160 4.350 0.000 0.000 0.194 309 E C 1.829 178.418 176.600 -0.018 0.000 0.997 309 E CA 1.416 57.801 56.400 -0.023 0.000 0.801 309 E CB -0.433 29.252 29.700 -0.026 0.000 0.746 309 E HN 0.748 nan 8.360 nan 0.000 0.450 310 N N 0.275 118.963 118.700 -0.020 0.000 2.069 310 N HA -0.165 4.575 4.740 0.000 0.000 0.191 310 N C 1.795 177.298 175.510 -0.013 0.000 1.031 310 N CA 1.030 54.071 53.050 -0.015 0.000 0.852 310 N CB -0.094 38.383 38.487 -0.016 0.000 1.018 310 N HN 0.249 nan 8.380 nan 0.000 0.423 311 E N 0.782 120.974 120.200 -0.014 0.000 2.110 311 E HA -0.184 4.166 4.350 0.000 0.000 0.193 311 E C 2.069 178.663 176.600 -0.010 0.000 0.988 311 E CA 0.591 56.984 56.400 -0.011 0.000 0.804 311 E CB -0.054 29.639 29.700 -0.011 0.000 0.745 311 E HN 0.288 nan 8.360 nan 0.000 0.458 312 R N 0.845 121.339 120.500 -0.011 0.000 2.092 312 R HA -0.087 4.253 4.340 0.000 0.000 0.231 312 R C 2.211 178.507 176.300 -0.008 0.000 1.119 312 R CA 0.847 56.942 56.100 -0.009 0.000 0.970 312 R CB -0.002 30.293 30.300 -0.009 0.000 0.864 312 R HN 0.178 nan 8.270 nan 0.000 0.440 313 L N 0.194 121.411 121.223 -0.009 0.000 2.341 313 L HA -0.066 4.274 4.340 0.000 0.000 0.214 313 L C 2.388 179.254 176.870 -0.007 0.000 1.115 313 L CA 0.563 55.399 54.840 -0.007 0.000 0.820 313 L CB -0.293 41.761 42.059 -0.008 0.000 0.944 313 L HN 0.227 nan 8.230 nan 0.000 0.452 314 Q N 1.083 120.879 119.800 -0.007 0.000 2.084 314 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 314 Q C 2.061 178.058 176.000 -0.005 0.000 0.978 314 Q CA 1.729 57.528 55.803 -0.006 0.000 0.844 314 Q CB 0.030 28.764 28.738 -0.007 0.000 0.898 314 Q HN 0.288 nan 8.270 nan 0.000 0.426 315 K N -0.420 119.977 120.400 -0.005 0.000 2.148 315 K HA -0.128 4.192 4.320 0.000 0.000 0.204 315 K C 1.940 178.538 176.600 -0.004 0.000 1.050 315 K CA 1.135 57.420 56.287 -0.004 0.000 0.942 315 K CB 0.009 32.507 32.500 -0.004 0.000 0.724 315 K HN -0.049 nan 8.250 nan 0.000 0.446 316 K N 1.218 121.616 120.400 -0.004 0.000 2.062 316 K HA -0.049 4.271 4.320 0.000 0.000 0.205 316 K C 1.779 178.377 176.600 -0.004 0.000 1.051 316 K CA 0.981 57.266 56.287 -0.004 0.000 0.941 316 K CB -0.244 32.254 32.500 -0.004 0.000 0.719 316 K HN -0.129 nan 8.250 nan 0.000 0.440 317 V N 1.713 121.624 119.914 -0.005 0.000 2.270 317 V HA -0.178 3.942 4.120 0.000 0.000 0.245 317 V C 2.468 178.559 176.094 -0.005 0.000 1.043 317 V CA 2.072 64.369 62.300 -0.005 0.000 1.014 317 V CB -0.509 31.310 31.823 -0.006 0.000 0.645 317 V HN 0.525 nan 8.190 nan 0.000 0.447 318 E N 0.092 120.290 120.200 -0.004 0.000 2.070 318 E HA -0.303 4.047 4.350 0.000 0.000 0.197 318 E C 2.196 178.795 176.600 -0.003 0.000 1.004 318 E CA 2.001 58.398 56.400 -0.004 0.000 0.805 318 E CB -0.230 29.468 29.700 -0.003 0.000 0.744 318 E HN 0.640 nan 8.360 nan 0.000 0.451 319 Q N 0.225 120.023 119.800 -0.002 0.000 1.965 319 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 319 Q C 2.566 178.566 176.000 -0.001 0.000 0.981 319 Q CA 1.302 57.105 55.803 -0.001 0.000 0.834 319 Q CB -0.439 28.299 28.738 -0.001 0.000 0.900 319 Q HN 0.346 nan 8.270 nan 0.000 0.426 320 L N 1.135 122.357 121.223 -0.002 0.000 2.197 320 L HA -0.209 4.131 4.340 0.000 0.000 0.215 320 L C 2.197 179.065 176.870 -0.003 0.000 1.095 320 L CA 1.839 56.678 54.840 -0.002 0.000 0.764 320 L CB -0.637 41.420 42.059 -0.004 0.000 0.897 320 L HN 0.097 nan 8.230 nan 0.000 0.436 321 S N -0.740 114.958 115.700 -0.004 0.000 2.335 321 S HA -0.173 4.297 4.470 0.000 0.000 0.217 321 S C 2.008 176.606 174.600 -0.004 0.000 1.032 321 S CA 1.201 59.398 58.200 -0.005 0.000 0.985 321 S CB -0.360 62.837 63.200 -0.006 0.000 0.896 321 S HN 0.523 nan 8.310 nan 0.000 0.445 322 R N 1.380 121.879 120.500 -0.002 0.000 2.154 322 R HA -0.183 4.157 4.340 0.000 0.000 0.248 322 R C 2.219 178.521 176.300 0.003 0.000 1.155 322 R CA 1.823 57.924 56.100 0.000 0.000 0.979 322 R CB -0.250 30.051 30.300 0.001 0.000 0.869 322 R HN 0.553 nan 8.270 nan 0.000 0.452 323 E N 0.001 120.202 120.200 0.002 0.000 2.072 323 E HA -0.190 4.160 4.350 0.000 0.000 0.190 323 E C 1.916 178.520 176.600 0.005 0.000 0.982 323 E CA 0.844 57.247 56.400 0.005 0.000 0.803 323 E CB -0.024 29.679 29.700 0.005 0.000 0.755 323 E HN 0.284 nan 8.360 nan 0.000 0.453 324 L N 0.913 122.136 121.223 -0.001 0.000 2.046 324 L HA -0.133 4.207 4.340 0.000 0.000 0.208 324 L C 2.486 179.352 176.870 -0.006 0.000 1.077 324 L CA 1.893 56.730 54.840 -0.006 0.000 0.747 324 L CB -1.010 41.040 42.059 -0.014 0.000 0.896 324 L HN 0.092 nan 8.230 nan 0.000 0.432 325 S N -1.490 114.207 115.700 -0.004 0.000 2.349 325 S HA -0.226 4.244 4.470 0.000 0.000 0.216 325 S C 1.952 176.558 174.600 0.009 0.000 1.033 325 S CA 2.110 60.309 58.200 -0.002 0.000 1.021 325 S CB -0.555 62.645 63.200 -0.001 0.000 0.968 325 S HN 0.591 nan 8.310 nan 0.000 0.426 326 T N 2.548 117.109 114.554 0.012 0.000 2.760 326 T HA -0.144 4.206 4.350 0.000 0.000 0.269 326 T C 1.642 176.361 174.700 0.032 0.000 1.047 326 T CA 1.534 63.646 62.100 0.019 0.000 1.139 326 T CB -0.481 68.396 68.868 0.016 0.000 0.855 326 T HN 0.348 nan 8.240 nan 0.000 0.471 327 L N 0.745 121.988 121.223 0.032 0.000 2.109 327 L HA 0.068 4.408 4.340 0.000 0.000 0.207 327 L C 2.412 179.330 176.870 0.080 0.000 1.086 327 L CA 1.518 56.390 54.840 0.053 0.000 0.760 327 L CB -0.287 41.797 42.059 0.040 0.000 0.910 327 L HN -0.051 nan 8.230 nan 0.000 0.437 328 R N 0.245 120.769 120.500 0.041 0.000 2.073 328 R HA -0.085 4.255 4.340 0.000 0.000 0.234 328 R C 2.034 178.392 176.300 0.098 0.000 1.134 328 R CA 1.332 57.451 56.100 0.031 0.000 0.952 328 R CB -1.405 28.880 30.300 -0.025 0.000 0.850 328 R HN 0.506 nan 8.270 nan 0.000 0.433 329 N N 1.352 120.092 118.700 0.067 0.000 2.037 329 N HA -0.192 4.548 4.740 0.000 0.000 0.196 329 N C 1.988 177.553 175.510 0.091 0.000 1.034 329 N CA 1.322 54.412 53.050 0.067 0.000 0.861 329 N CB -0.538 37.974 38.487 0.042 0.000 1.039 329 N HN 0.225 nan 8.380 nan 0.000 0.427 330 L N -0.554 120.723 121.223 0.091 0.000 2.261 330 L HA -0.131 4.209 4.340 0.000 0.000 0.216 330 L C 2.078 179.009 176.870 0.102 0.000 1.114 330 L CA 0.661 55.547 54.840 0.076 0.000 0.777 330 L CB -0.328 41.766 42.059 0.058 0.000 0.910 330 L HN 0.067 nan 8.230 nan 0.000 0.440 331 F N 1.132 121.082 119.950 -0.000 0.000 2.387 331 F HA -0.103 4.424 4.527 0.000 0.000 0.294 331 F C 2.426 178.226 175.800 -0.000 0.000 1.093 331 F CA 1.126 59.126 58.000 -0.000 0.000 1.420 331 F CB 0.077 39.077 39.000 -0.000 0.000 1.086 331 F HN -0.011 nan 8.300 nan 0.000 0.531 332 K N -0.582 120.003 120.400 0.307 0.000 2.334 332 K HA -0.008 4.312 4.320 0.000 0.000 0.195 332 K C 1.829 178.487 176.600 0.097 0.000 1.045 332 K CA 0.621 57.028 56.287 0.198 0.000 1.004 332 K CB -0.389 32.191 32.500 0.134 0.000 0.837 332 K HN 0.346 nan 8.250 nan 0.000 0.510 333 Q N 1.258 121.102 119.800 0.074 0.000 2.354 333 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 333 Q C 0.516 176.526 176.000 0.017 0.000 0.933 333 Q CA -0.067 55.759 55.803 0.039 0.000 0.901 333 Q CB -0.035 28.724 28.738 0.034 0.000 1.007 333 Q HN 0.347 nan 8.270 nan 0.000 0.495 334 L N 0.000 121.225 121.223 0.003 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 334 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502