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 3kin_1_D DATA FIRST_RESID 256 DATA SEQUENCE NKSLSALGNV ISALAEGTKT HVPYRDSKMT RILQDSLGGN CRTTIVICCS DATA SEQUENCE PSVFNEAETK STLMFGQRAK TIKNTVSVNL ELTAEEWKKK YEKEKEKNKA DATA SEQUENCE LKSVIQHLEV ELNRW 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 256 N HA 0.000 nan 4.740 nan 0.000 0.220 256 N C 0.000 175.518 175.510 0.013 0.000 1.280 256 N CA 0.000 53.054 53.050 0.007 0.000 0.885 256 N CB 0.000 38.488 38.487 0.002 0.000 1.341 257 K N 1.235 121.644 120.400 0.015 0.000 1.986 257 K HA -0.234 4.085 4.320 -0.000 0.000 0.230 257 K C 1.646 178.262 176.600 0.027 0.000 1.048 257 K CA 2.646 58.946 56.287 0.021 0.000 1.008 257 K CB -0.247 32.264 32.500 0.020 0.000 0.737 257 K HN 0.280 nan 8.250 nan 0.000 0.447 258 S N 0.266 115.980 115.700 0.024 0.000 2.401 258 S HA -0.229 4.241 4.470 -0.000 0.000 0.236 258 S C 1.869 176.490 174.600 0.035 0.000 1.058 258 S CA 1.940 60.156 58.200 0.028 0.000 1.151 258 S CB -0.479 62.730 63.200 0.015 0.000 1.049 258 S HN 0.295 nan 8.310 nan 0.000 0.432 259 L N 1.322 122.557 121.223 0.019 0.000 2.081 259 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 259 L C 2.495 179.396 176.870 0.052 0.000 1.080 259 L CA 1.653 56.503 54.840 0.018 0.000 0.754 259 L CB -1.102 40.948 42.059 -0.015 0.000 0.893 259 L HN 0.235 nan 8.230 nan 0.000 0.433 260 S N -0.610 115.117 115.700 0.046 0.000 2.363 260 S HA -0.273 4.197 4.470 -0.000 0.000 0.218 260 S C 2.153 176.796 174.600 0.072 0.000 1.035 260 S CA 1.332 59.565 58.200 0.055 0.000 1.043 260 S CB -0.839 62.386 63.200 0.040 0.000 0.986 260 S HN 0.555 nan 8.310 nan 0.000 0.423 261 A N 1.442 124.303 122.820 0.069 0.000 1.896 261 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 261 A C 2.194 179.847 177.584 0.114 0.000 1.206 261 A CA 2.040 54.128 52.037 0.085 0.000 0.647 261 A CB -1.095 17.957 19.000 0.087 0.000 0.828 261 A HN 0.394 nan 8.150 nan 0.000 0.455 262 L N -0.240 121.057 121.223 0.123 0.000 2.043 262 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 262 L C 2.514 179.512 176.870 0.213 0.000 1.075 262 L CA 2.292 57.236 54.840 0.172 0.000 0.752 262 L CB -0.849 41.312 42.059 0.170 0.000 0.891 262 L HN 0.391 nan 8.230 nan 0.000 0.432 263 G N -1.092 107.821 108.800 0.187 0.000 2.453 263 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.215 263 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.215 263 G C 1.433 176.397 174.900 0.108 0.000 1.201 263 G CA 0.866 46.078 45.100 0.188 0.000 0.784 263 G HN 0.422 nan 8.290 nan 0.000 0.545 264 N N 0.468 119.218 118.700 0.083 0.000 2.036 264 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 264 N C 2.324 177.857 175.510 0.038 0.000 1.037 264 N CA 1.471 54.551 53.050 0.050 0.000 0.855 264 N CB -0.899 37.615 38.487 0.045 0.000 1.033 264 N HN 0.174 nan 8.380 nan 0.000 0.423 265 V N 1.798 121.755 119.914 0.071 0.000 2.407 265 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 265 V C 2.245 178.370 176.094 0.052 0.000 1.055 265 V CA 1.022 63.368 62.300 0.077 0.000 1.049 265 V CB -0.360 31.603 31.823 0.233 0.000 0.662 265 V HN 0.220 nan 8.190 nan 0.000 0.455 266 I N 1.025 121.615 120.570 0.034 0.000 2.163 266 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 266 I C 2.697 178.769 176.117 -0.075 0.000 1.081 266 I CA 2.151 63.414 61.300 -0.062 0.000 1.353 266 I CB -1.605 36.257 38.000 -0.229 0.000 1.054 266 I HN 0.457 nan 8.210 nan 0.000 0.407 267 S N 1.730 117.397 115.700 -0.055 0.000 2.382 267 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 267 S C 2.257 176.835 174.600 -0.037 0.000 1.027 267 S CA 1.068 59.239 58.200 -0.048 0.000 0.991 267 S CB -0.771 62.415 63.200 -0.024 0.000 0.823 267 S HN 0.457 nan 8.310 nan 0.000 0.469 268 A N 2.185 124.986 122.820 -0.031 0.000 1.858 268 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 268 A C 2.278 179.842 177.584 -0.035 0.000 1.190 268 A CA 1.439 53.455 52.037 -0.035 0.000 0.617 268 A CB -0.933 18.037 19.000 -0.050 0.000 0.827 268 A HN 0.475 nan 8.150 nan 0.000 0.443 269 L N -0.734 120.470 121.223 -0.031 0.000 2.131 269 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 269 L C 3.063 179.917 176.870 -0.026 0.000 1.092 269 L CA 0.820 55.649 54.840 -0.018 0.000 0.759 269 L CB -0.496 41.569 42.059 0.009 0.000 0.903 269 L HN 0.457 nan 8.230 nan 0.000 0.435 270 A N -0.039 122.755 122.820 -0.042 0.000 1.873 270 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 270 A C 2.212 179.776 177.584 -0.034 0.000 1.193 270 A CA 1.958 53.966 52.037 -0.050 0.000 0.629 270 A CB -0.494 18.466 19.000 -0.067 0.000 0.826 270 A HN 0.447 nan 8.150 nan 0.000 0.447 271 E N -2.106 118.076 120.200 -0.030 0.000 2.150 271 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 271 E C 1.184 177.772 176.600 -0.019 0.000 0.985 271 E CA 0.568 56.954 56.400 -0.024 0.000 0.814 271 E CB -0.160 29.526 29.700 -0.023 0.000 0.752 271 E HN 0.845 nan 8.360 nan 0.000 0.466 272 G N 1.016 109.804 108.800 -0.019 0.000 2.131 272 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.201 272 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.201 272 G C 0.881 175.773 174.900 -0.013 0.000 1.000 272 G CA 0.714 45.806 45.100 -0.013 0.000 0.680 272 G HN 0.379 nan 8.290 nan 0.000 0.514 273 T N -0.058 114.484 114.554 -0.019 0.000 2.937 273 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 273 T C 1.249 175.939 174.700 -0.015 0.000 1.051 273 T CA 1.357 63.446 62.100 -0.019 0.000 1.141 273 T CB -0.374 68.479 68.868 -0.024 0.000 0.879 273 T HN 0.994 nan 8.240 nan 0.000 0.459 274 K N 2.092 122.474 120.400 -0.029 0.000 4.480 274 K HA -0.126 4.194 4.320 -0.000 0.000 0.360 274 K C -0.847 175.748 176.600 -0.009 0.000 0.700 274 K CA 0.745 57.008 56.287 -0.041 0.000 0.814 274 K CB -1.905 30.581 32.500 -0.022 0.000 1.994 274 K HN 0.469 nan 8.250 nan 0.000 0.317 275 T N 1.929 116.486 114.554 0.005 0.000 3.891 275 T HA 0.041 4.391 4.350 -0.000 0.000 0.238 275 T C -0.512 174.359 174.700 0.285 0.000 0.599 275 T CA -0.588 61.589 62.100 0.130 0.000 0.895 275 T CB -0.274 68.689 68.868 0.159 0.000 1.323 275 T HN 0.806 nan 8.240 nan 0.000 0.484 276 H N -1.328 117.682 119.070 -0.099 0.000 3.049 276 H HA -0.145 4.411 4.556 -0.000 0.000 0.250 276 H C 0.599 175.839 175.328 -0.148 0.000 1.219 276 H CA 0.516 56.505 56.048 -0.099 0.000 1.117 276 H CB -1.905 27.821 29.762 -0.060 0.000 1.251 276 H HN 0.705 nan 8.280 nan 0.000 0.338 277 V N 0.482 120.302 119.914 -0.156 0.000 2.458 277 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 277 V C -1.348 174.519 176.094 -0.378 0.000 1.009 277 V CA -0.952 61.174 62.300 -0.289 0.000 1.091 277 V CB 0.902 32.457 31.823 -0.446 0.000 0.960 277 V HN 0.021 nan 8.190 nan 0.000 0.476 278 P HA 0.093 nan 4.420 nan 0.000 0.232 278 P C 0.210 177.536 177.300 0.042 0.000 1.738 278 P CA -0.012 63.051 63.100 -0.062 0.000 0.948 278 P CB -0.204 31.495 31.700 -0.001 0.000 1.943 279 Y N 0.952 121.261 120.300 0.014 0.000 2.207 279 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 279 Y C 2.359 178.265 175.900 0.010 0.000 1.156 279 Y CA 0.939 59.046 58.100 0.012 0.000 1.182 279 Y CB -0.911 37.552 38.460 0.004 0.000 0.979 279 Y HN 0.143 nan 8.280 nan 0.000 0.521 280 R N -0.010 120.585 120.500 0.158 0.000 2.323 280 R HA -0.074 4.266 4.340 -0.000 0.000 0.198 280 R C 1.087 177.428 176.300 0.068 0.000 0.988 280 R CA 0.412 56.566 56.100 0.091 0.000 1.041 280 R CB -0.153 30.183 30.300 0.060 0.000 0.926 280 R HN 0.181 nan 8.270 nan 0.000 0.476 281 D N 0.327 120.772 120.400 0.074 0.000 2.389 281 D HA -0.080 4.560 4.640 -0.000 0.000 0.221 281 D C 0.070 176.402 176.300 0.053 0.000 0.974 281 D CA 1.029 55.064 54.000 0.058 0.000 0.923 281 D CB 0.158 40.995 40.800 0.061 0.000 0.892 281 D HN 0.246 nan 8.370 nan 0.000 0.518 282 S N -2.673 113.062 115.700 0.058 0.000 2.611 282 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 282 S C 0.405 175.028 174.600 0.038 0.000 1.131 282 S CA -0.995 57.231 58.200 0.044 0.000 0.826 282 S CB 1.481 64.708 63.200 0.045 0.000 1.095 282 S HN -0.165 nan 8.310 nan 0.000 0.461 283 K N 0.289 120.704 120.400 0.025 0.000 2.097 283 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 283 K C 1.940 178.546 176.600 0.009 0.000 1.050 283 K CA 1.221 57.518 56.287 0.016 0.000 0.938 283 K CB -0.312 32.194 32.500 0.010 0.000 0.718 283 K HN 0.604 nan 8.250 nan 0.000 0.442 284 M N 1.295 120.902 119.600 0.012 0.000 2.084 284 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 284 M C 2.128 178.428 176.300 0.000 0.000 1.072 284 M CA 2.412 57.715 55.300 0.006 0.000 1.107 284 M CB -0.550 32.058 32.600 0.013 0.000 1.299 284 M HN 0.231 nan 8.290 nan 0.000 0.413 285 T N -1.009 113.559 114.554 0.024 0.000 2.918 285 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 285 T C 1.737 176.407 174.700 -0.050 0.000 1.104 285 T CA 0.965 63.080 62.100 0.026 0.000 1.114 285 T CB -0.557 68.389 68.868 0.129 0.000 0.855 285 T HN 0.406 nan 8.240 nan 0.000 0.518 286 R N 0.611 121.098 120.500 -0.022 0.000 2.075 286 R HA 0.215 4.555 4.340 -0.000 0.000 0.226 286 R C 2.539 178.784 176.300 -0.091 0.000 1.114 286 R CA 0.996 57.069 56.100 -0.045 0.000 0.972 286 R CB -0.502 29.799 30.300 0.001 0.000 0.869 286 R HN 0.481 nan 8.270 nan 0.000 0.437 287 I N 1.084 121.616 120.570 -0.062 0.000 2.163 287 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 287 I C 1.704 177.767 176.117 -0.090 0.000 1.081 287 I CA 1.144 62.408 61.300 -0.060 0.000 1.353 287 I CB -0.227 37.752 38.000 -0.035 0.000 1.054 287 I HN 0.025 nan 8.210 nan 0.000 0.407 288 L N 1.496 122.664 121.223 -0.091 0.000 2.747 288 L HA -0.015 4.325 4.340 -0.000 0.000 0.248 288 L C 2.031 178.767 176.870 -0.223 0.000 1.191 288 L CA 0.186 54.964 54.840 -0.103 0.000 1.003 288 L CB -0.561 41.471 42.059 -0.046 0.000 1.235 288 L HN 0.440 nan 8.230 nan 0.000 0.426 289 Q N 0.697 120.310 119.800 -0.312 0.000 1.946 289 Q HA -0.229 4.111 4.340 -0.000 0.000 0.199 289 Q C 1.649 177.378 176.000 -0.452 0.000 0.979 289 Q CA 1.674 57.093 55.803 -0.640 0.000 0.834 289 Q CB 0.123 28.558 28.738 -0.503 0.000 0.899 289 Q HN 0.351 nan 8.270 nan 0.000 0.431 290 D N -0.531 119.731 120.400 -0.231 0.000 2.311 290 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 290 D C 1.509 177.757 176.300 -0.088 0.000 0.972 290 D CA 1.046 54.973 54.000 -0.121 0.000 0.887 290 D CB 0.100 40.856 40.800 -0.073 0.000 0.915 290 D HN 0.232 nan 8.370 nan 0.000 0.497 291 S N -0.698 114.941 115.700 -0.103 0.000 2.425 291 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 291 S C 2.011 176.591 174.600 -0.033 0.000 1.024 291 S CA 0.103 58.270 58.200 -0.055 0.000 0.951 291 S CB 0.170 63.342 63.200 -0.046 0.000 0.796 291 S HN 0.263 nan 8.310 nan 0.000 0.498 292 L N 0.689 121.877 121.223 -0.058 0.000 2.558 292 L HA 0.311 4.651 4.340 -0.000 0.000 0.225 292 L C 1.585 178.507 176.870 0.088 0.000 1.128 292 L CA 0.493 55.349 54.840 0.027 0.000 0.868 292 L CB 0.212 42.316 42.059 0.075 0.000 1.006 292 L HN 0.489 nan 8.230 nan 0.000 0.454 293 G N -1.259 107.587 108.800 0.077 0.000 4.731 293 G HA2 0.303 4.263 3.960 -0.000 0.000 0.224 293 G HA3 0.303 4.263 3.960 -0.000 0.000 0.224 293 G C 0.088 175.034 174.900 0.077 0.000 0.955 293 G CA 0.214 45.383 45.100 0.114 0.000 0.809 293 G HN 0.265 nan 8.290 nan 0.000 0.307 294 G N -0.145 108.674 108.800 0.032 0.000 3.212 294 G HA2 0.376 4.336 3.960 -0.000 0.000 0.188 294 G HA3 0.376 4.336 3.960 -0.000 0.000 0.188 294 G C -0.447 174.457 174.900 0.006 0.000 1.254 294 G CA -0.703 44.408 45.100 0.018 0.000 0.957 294 G HN 0.185 nan 8.290 nan 0.000 0.596 295 N N -0.416 118.284 118.700 -0.001 0.000 2.543 295 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 295 N C -1.249 174.256 175.510 -0.008 0.000 1.223 295 N CA -0.083 52.965 53.050 -0.003 0.000 1.080 295 N CB -0.260 38.224 38.487 -0.004 0.000 1.450 295 N HN 0.377 nan 8.380 nan 0.000 0.501 296 C N 3.086 122.383 119.300 -0.006 0.000 3.178 296 C HA 0.236 4.696 4.460 -0.000 0.000 0.428 296 C C -0.868 174.120 174.990 -0.002 0.000 0.967 296 C CA -0.942 58.072 59.018 -0.007 0.000 1.205 296 C CB 0.882 28.614 27.740 -0.013 0.000 1.584 296 C HN 0.627 nan 8.230 nan 0.000 0.591 297 R N 3.806 124.305 120.500 -0.002 0.000 2.248 297 R HA 0.500 4.840 4.340 -0.000 0.000 0.328 297 R C -0.406 175.896 176.300 0.003 0.000 1.067 297 R CA 0.085 56.186 56.100 0.001 0.000 0.924 297 R CB 0.963 31.263 30.300 0.000 0.000 1.013 297 R HN 0.704 nan 8.270 nan 0.000 0.454 298 T N 2.184 116.742 114.554 0.007 0.000 2.841 298 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 298 T C -0.326 174.385 174.700 0.018 0.000 0.991 298 T CA -0.496 61.611 62.100 0.012 0.000 0.966 298 T CB 1.954 70.830 68.868 0.013 0.000 0.962 298 T HN 0.405 nan 8.240 nan 0.000 0.438 299 T N 3.445 118.012 114.554 0.021 0.000 2.855 299 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 299 T C -0.258 174.466 174.700 0.039 0.000 1.007 299 T CA -0.593 61.523 62.100 0.027 0.000 1.009 299 T CB 0.977 69.857 68.868 0.020 0.000 0.983 299 T HN 0.440 nan 8.240 nan 0.000 0.455 300 I N 2.742 123.344 120.570 0.053 0.000 2.466 300 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 300 I C -0.453 175.704 176.117 0.067 0.000 1.033 300 I CA -1.010 60.336 61.300 0.076 0.000 1.123 300 I CB 1.594 39.674 38.000 0.133 0.000 1.237 300 I HN 0.387 nan 8.210 nan 0.000 0.460 301 V N 6.585 126.526 119.914 0.045 0.000 2.387 301 V HA 0.247 4.367 4.120 -0.000 0.000 0.260 301 V C 0.344 176.456 176.094 0.031 0.000 1.054 301 V CA -0.545 61.775 62.300 0.034 0.000 0.967 301 V CB -0.046 31.789 31.823 0.020 0.000 1.036 301 V HN 0.558 nan 8.190 nan 0.000 0.481 302 I N 2.277 122.872 120.570 0.042 0.000 2.269 302 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 302 I C 0.406 176.532 176.117 0.015 0.000 1.106 302 I CA -0.116 61.202 61.300 0.030 0.000 1.248 302 I CB -0.062 37.978 38.000 0.067 0.000 1.444 302 I HN 0.420 nan 8.210 nan 0.000 0.497 303 C N 4.256 123.555 119.300 -0.001 0.000 2.689 303 C HA 0.461 4.921 4.460 -0.000 0.000 0.409 303 C C 0.735 175.724 174.990 -0.001 0.000 1.293 303 C CA -0.180 58.837 59.018 -0.001 0.000 2.136 303 C CB 0.138 27.873 27.740 -0.007 0.000 2.719 303 C HN 0.985 nan 8.230 nan 0.000 0.644 304 C N 1.349 120.651 119.300 0.004 0.000 3.239 304 C HA 0.694 5.154 4.460 -0.000 0.000 0.317 304 C C -0.086 174.910 174.990 0.010 0.000 1.310 304 C CA -0.325 58.698 59.018 0.008 0.000 1.371 304 C CB 1.687 29.436 27.740 0.015 0.000 1.714 304 C HN 0.985 nan 8.230 nan 0.000 0.473 305 S N 2.082 117.790 115.700 0.015 0.000 2.489 305 S HA 0.604 5.074 4.470 -0.000 0.000 0.291 305 S C -1.357 173.259 174.600 0.027 0.000 1.151 305 S CA -0.832 57.379 58.200 0.019 0.000 1.082 305 S CB 1.446 64.660 63.200 0.023 0.000 1.019 305 S HN 0.730 nan 8.310 nan 0.000 0.492 306 P HA 0.087 nan 4.420 nan 0.000 0.240 306 P C 0.417 177.744 177.300 0.046 0.000 1.190 306 P CA 0.045 63.163 63.100 0.030 0.000 0.781 306 P CB -0.075 31.638 31.700 0.023 0.000 0.931 307 S N 0.156 115.891 115.700 0.059 0.000 2.562 307 S HA 0.047 4.517 4.470 -0.000 0.000 0.281 307 S C 1.230 175.907 174.600 0.128 0.000 1.333 307 S CA -0.501 57.760 58.200 0.102 0.000 1.052 307 S CB 1.056 64.323 63.200 0.112 0.000 0.884 307 S HN -0.087 nan 8.310 nan 0.000 0.506 308 V N 5.137 125.149 119.914 0.163 0.000 2.809 308 V HA 0.047 4.167 4.120 -0.000 0.000 0.256 308 V C 1.472 177.611 176.094 0.075 0.000 1.080 308 V CA 1.421 63.776 62.300 0.093 0.000 1.102 308 V CB -1.042 30.812 31.823 0.051 0.000 0.705 308 V HN 0.931 nan 8.190 nan 0.000 0.475 309 F N 1.546 121.497 119.950 0.001 0.000 2.494 309 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 309 F C 1.546 177.346 175.800 0.000 0.000 1.106 309 F CA 1.663 59.663 58.000 0.001 0.000 1.452 309 F CB -0.469 38.531 39.000 -0.000 0.000 1.085 309 F HN 0.451 nan 8.300 nan 0.000 0.569 310 N N -1.287 117.500 118.700 0.144 0.000 2.291 310 N HA 0.046 4.786 4.740 -0.000 0.000 0.244 310 N C 1.178 176.713 175.510 0.042 0.000 1.216 310 N CA -0.071 53.027 53.050 0.080 0.000 0.879 310 N CB 0.023 38.553 38.487 0.071 0.000 1.167 310 N HN 0.158 nan 8.380 nan 0.000 0.515 311 E N 1.721 121.936 120.200 0.026 0.000 2.108 311 E HA -0.340 4.010 4.350 -0.000 0.000 0.203 311 E C 1.908 178.514 176.600 0.010 0.000 1.022 311 E CA 1.708 58.115 56.400 0.011 0.000 0.823 311 E CB -0.003 29.691 29.700 -0.010 0.000 0.744 311 E HN 0.503 nan 8.360 nan 0.000 0.456 312 A N 1.309 124.132 122.820 0.005 0.000 1.842 312 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 312 A C 2.078 179.671 177.584 0.014 0.000 1.206 312 A CA 1.988 54.029 52.037 0.007 0.000 0.630 312 A CB -0.790 18.212 19.000 0.003 0.000 0.839 312 A HN 0.314 nan 8.150 nan 0.000 0.447 313 E N -0.452 119.757 120.200 0.015 0.000 2.038 313 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 313 E C 2.345 178.955 176.600 0.018 0.000 1.000 313 E CA 2.087 58.495 56.400 0.014 0.000 0.803 313 E CB -1.188 28.516 29.700 0.007 0.000 0.750 313 E HN 0.854 nan 8.360 nan 0.000 0.448 314 T N 0.334 114.899 114.554 0.019 0.000 2.564 314 T HA -0.314 4.036 4.350 -0.000 0.000 0.264 314 T C 1.997 176.716 174.700 0.031 0.000 1.100 314 T CA 2.122 64.236 62.100 0.023 0.000 1.171 314 T CB -0.444 68.439 68.868 0.024 0.000 0.863 314 T HN 0.013 nan 8.240 nan 0.000 0.430 315 K N 0.993 121.409 120.400 0.027 0.000 2.015 315 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 315 K C 2.848 179.473 176.600 0.042 0.000 1.052 315 K CA 1.980 58.285 56.287 0.029 0.000 0.937 315 K CB -0.590 31.922 32.500 0.020 0.000 0.719 315 K HN 0.464 nan 8.250 nan 0.000 0.446 316 S N -0.185 115.540 115.700 0.041 0.000 2.359 316 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 316 S C 1.968 176.623 174.600 0.093 0.000 1.039 316 S CA 2.051 60.287 58.200 0.060 0.000 1.042 316 S CB -0.740 62.489 63.200 0.049 0.000 0.915 316 S HN 0.448 nan 8.310 nan 0.000 0.439 317 T N 2.986 117.582 114.554 0.070 0.000 2.737 317 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 317 T C 1.751 176.527 174.700 0.127 0.000 1.040 317 T CA 1.165 63.315 62.100 0.083 0.000 1.142 317 T CB -0.560 68.321 68.868 0.022 0.000 0.861 317 T HN 0.243 nan 8.240 nan 0.000 0.456 318 L N 0.126 121.401 121.223 0.087 0.000 2.017 318 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 318 L C 2.884 179.808 176.870 0.090 0.000 1.073 318 L CA 1.141 56.029 54.840 0.079 0.000 0.745 318 L CB -0.616 41.473 42.059 0.050 0.000 0.894 318 L HN 0.226 nan 8.230 nan 0.000 0.432 319 M N -0.989 118.662 119.600 0.085 0.000 2.080 319 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 319 M C 2.496 178.848 176.300 0.087 0.000 1.068 319 M CA 1.886 57.227 55.300 0.067 0.000 1.109 319 M CB -0.956 31.677 32.600 0.055 0.000 1.342 319 M HN 0.217 nan 8.290 nan 0.000 0.405 320 F N 1.199 121.155 119.950 0.010 0.000 2.120 320 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 320 F C 2.204 178.011 175.800 0.012 0.000 1.095 320 F CA 1.976 59.983 58.000 0.012 0.000 1.249 320 F CB -0.825 38.182 39.000 0.013 0.000 0.995 320 F HN 0.153 nan 8.300 nan 0.000 0.480 321 G N -0.412 108.543 108.800 0.258 0.000 2.418 321 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 321 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 321 G C 1.501 176.409 174.900 0.013 0.000 1.158 321 G CA 0.694 45.885 45.100 0.151 0.000 0.771 321 G HN 0.418 nan 8.290 nan 0.000 0.545 322 Q N 0.060 119.865 119.800 0.008 0.000 2.061 322 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 322 Q C 2.891 178.855 176.000 -0.061 0.000 0.984 322 Q CA 0.948 56.741 55.803 -0.017 0.000 0.846 322 Q CB -0.258 28.478 28.738 -0.003 0.000 0.902 322 Q HN 0.367 nan 8.270 nan 0.000 0.421 323 R N 0.482 120.915 120.500 -0.112 0.000 2.082 323 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 323 R C 2.164 178.359 176.300 -0.175 0.000 1.136 323 R CA 1.408 57.414 56.100 -0.156 0.000 0.935 323 R CB -0.929 29.230 30.300 -0.236 0.000 0.842 323 R HN 0.257 nan 8.270 nan 0.000 0.430 324 A N 1.240 123.903 122.820 -0.262 0.000 2.178 324 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 324 A C 2.078 179.609 177.584 -0.088 0.000 1.157 324 A CA 1.377 53.294 52.037 -0.200 0.000 0.689 324 A CB -0.331 18.523 19.000 -0.244 0.000 0.787 324 A HN 0.271 nan 8.150 nan 0.000 0.465 325 K N -0.314 120.048 120.400 -0.063 0.000 2.365 325 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 325 K C 1.834 178.418 176.600 -0.027 0.000 1.042 325 K CA 1.318 57.587 56.287 -0.030 0.000 0.987 325 K CB -0.082 32.408 32.500 -0.016 0.000 0.779 325 K HN 0.619 nan 8.250 nan 0.000 0.484 326 T N -1.050 113.481 114.554 -0.037 0.000 3.055 326 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 326 T C 0.724 175.409 174.700 -0.024 0.000 1.111 326 T CA -0.038 62.045 62.100 -0.029 0.000 1.118 326 T CB -0.205 68.642 68.868 -0.034 0.000 0.909 326 T HN -0.101 nan 8.240 nan 0.000 0.501 327 I N 1.957 122.510 120.570 -0.029 0.000 2.556 327 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 327 I C 0.209 176.323 176.117 -0.004 0.000 1.114 327 I CA -0.047 61.244 61.300 -0.015 0.000 1.418 327 I CB 0.665 38.656 38.000 -0.015 0.000 1.394 327 I HN 0.023 nan 8.210 nan 0.000 0.552 328 K N 5.660 126.062 120.400 0.003 0.000 2.483 328 K HA 0.450 4.770 4.320 -0.000 0.000 0.256 328 K C -0.645 175.962 176.600 0.013 0.000 0.961 328 K CA -0.385 55.906 56.287 0.006 0.000 0.873 328 K CB 0.706 33.208 32.500 0.004 0.000 1.107 328 K HN 0.606 nan 8.250 nan 0.000 0.432 329 N N 0.656 119.363 118.700 0.013 0.000 2.405 329 N HA 0.316 5.056 4.740 -0.000 0.000 0.269 329 N C -0.829 174.689 175.510 0.012 0.000 1.249 329 N CA -0.679 52.381 53.050 0.016 0.000 0.974 329 N CB 1.022 39.517 38.487 0.013 0.000 1.204 329 N HN 0.291 nan 8.380 nan 0.000 0.565 330 T N 1.071 115.632 114.554 0.012 0.000 2.864 330 T HA 0.240 4.590 4.350 -0.000 0.000 0.310 330 T C -0.345 174.357 174.700 0.005 0.000 1.040 330 T CA -0.648 61.457 62.100 0.009 0.000 0.977 330 T CB 0.364 69.240 68.868 0.012 0.000 0.976 330 T HN 0.338 nan 8.240 nan 0.000 0.459 331 V N 2.401 122.316 119.914 0.002 0.000 2.530 331 V HA 0.837 4.957 4.120 -0.000 0.000 0.282 331 V C 0.198 176.289 176.094 -0.004 0.000 1.048 331 V CA -0.536 61.764 62.300 -0.002 0.000 0.997 331 V CB 1.172 32.993 31.823 -0.002 0.000 0.987 331 V HN 0.789 nan 8.190 nan 0.000 0.477 332 S N 5.111 120.807 115.700 -0.007 0.000 2.737 332 S HA 0.441 4.911 4.470 -0.000 0.000 0.269 332 S C -0.540 174.050 174.600 -0.015 0.000 1.150 332 S CA -0.105 58.089 58.200 -0.011 0.000 1.077 332 S CB 1.160 64.355 63.200 -0.009 0.000 1.075 332 S HN 2.275 nan 8.310 nan 0.000 0.476 333 V N 3.560 123.463 119.914 -0.018 0.000 2.720 333 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 333 V C -0.068 176.010 176.094 -0.026 0.000 1.071 333 V CA 0.309 62.596 62.300 -0.021 0.000 1.199 333 V CB 0.124 31.933 31.823 -0.023 0.000 0.900 333 V HN 0.883 nan 8.190 nan 0.000 0.494 334 N N 5.563 124.249 118.700 -0.024 0.000 2.767 334 N HA 0.325 5.065 4.740 -0.000 0.000 0.238 334 N C -0.817 174.672 175.510 -0.034 0.000 1.083 334 N CA -0.336 52.698 53.050 -0.027 0.000 0.964 334 N CB 1.283 39.759 38.487 -0.019 0.000 1.252 334 N HN 0.732 nan 8.380 nan 0.000 0.512 335 L N 1.738 122.931 121.223 -0.050 0.000 2.324 335 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 335 L C 0.224 177.041 176.870 -0.089 0.000 1.012 335 L CA -0.580 54.224 54.840 -0.061 0.000 0.859 335 L CB 0.792 42.814 42.059 -0.061 0.000 1.224 335 L HN 0.197 nan 8.230 nan 0.000 0.429 336 E N 3.971 124.126 120.200 -0.074 0.000 2.558 336 E HA 0.006 4.356 4.350 -0.000 0.000 0.255 336 E C -0.358 176.150 176.600 -0.153 0.000 0.968 336 E CA 0.056 56.400 56.400 -0.093 0.000 0.939 336 E CB 0.606 30.281 29.700 -0.042 0.000 0.921 336 E HN 0.508 nan 8.360 nan 0.000 0.477 337 L N 3.544 124.598 121.223 -0.282 0.000 2.525 337 L HA -0.026 4.314 4.340 -0.000 0.000 0.278 337 L C 0.878 177.575 176.870 -0.289 0.000 1.218 337 L CA 0.851 55.415 54.840 -0.460 0.000 0.878 337 L CB -0.315 41.070 42.059 -1.123 0.000 1.127 337 L HN 0.478 nan 8.230 nan 0.000 0.492 338 T N 1.905 116.334 114.554 -0.209 0.000 2.899 338 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 338 T C 1.402 176.102 174.700 0.001 0.000 1.033 338 T CA -0.053 62.002 62.100 -0.075 0.000 1.084 338 T CB 1.313 70.153 68.868 -0.047 0.000 0.979 338 T HN 0.694 nan 8.240 nan 0.000 0.532 339 A N 1.654 124.525 122.820 0.085 0.000 1.849 339 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 339 A C 1.908 179.592 177.584 0.166 0.000 1.202 339 A CA 1.439 53.582 52.037 0.178 0.000 0.629 339 A CB -0.889 18.187 19.000 0.127 0.000 0.834 339 A HN 0.801 nan 8.150 nan 0.000 0.447 340 E N -0.466 119.790 120.200 0.094 0.000 2.527 340 E HA -0.057 4.293 4.350 -0.000 0.000 0.204 340 E C 1.463 178.098 176.600 0.058 0.000 1.132 340 E CA 0.886 57.331 56.400 0.074 0.000 0.905 340 E CB -0.073 29.652 29.700 0.042 0.000 0.875 340 E HN 0.839 nan 8.360 nan 0.000 0.548 341 E N -1.588 118.642 120.200 0.051 0.000 2.228 341 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 341 E C 1.409 178.044 176.600 0.059 0.000 0.909 341 E CA -0.054 56.338 56.400 -0.013 0.000 0.911 341 E CB -0.210 29.409 29.700 -0.136 0.000 0.887 341 E HN 0.361 nan 8.360 nan 0.000 0.481 342 W N 2.167 123.490 121.300 0.037 0.000 2.333 342 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 342 W C 2.492 179.062 176.519 0.085 0.000 1.215 342 W CA 1.215 58.592 57.345 0.054 0.000 1.278 342 W CB 0.005 29.495 29.460 0.050 0.000 1.154 342 W HN 0.062 nan 8.180 nan 0.000 0.486 343 K N 0.923 121.541 120.400 0.363 0.000 2.144 343 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 343 K C 1.719 178.407 176.600 0.148 0.000 1.047 343 K CA 1.787 58.220 56.287 0.244 0.000 0.927 343 K CB -0.226 32.370 32.500 0.160 0.000 0.716 343 K HN 0.098 nan 8.250 nan 0.000 0.454 344 K N 0.996 121.470 120.400 0.122 0.000 2.001 344 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 344 K C 2.103 178.767 176.600 0.106 0.000 1.048 344 K CA 1.037 57.363 56.287 0.065 0.000 0.932 344 K CB -0.441 32.082 32.500 0.039 0.000 0.715 344 K HN 0.200 nan 8.250 nan 0.000 0.437 345 K N 0.560 121.070 120.400 0.183 0.000 2.049 345 K HA -0.255 4.065 4.320 -0.000 0.000 0.219 345 K C 2.247 178.992 176.600 0.242 0.000 1.056 345 K CA 2.074 58.499 56.287 0.230 0.000 0.946 345 K CB -0.746 31.995 32.500 0.403 0.000 0.723 345 K HN 0.179 nan 8.250 nan 0.000 0.453 346 Y N 2.419 122.795 120.300 0.126 0.000 2.053 346 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 346 Y C 2.358 178.289 175.900 0.051 0.000 1.159 346 Y CA 2.248 60.387 58.100 0.066 0.000 1.125 346 Y CB -1.118 37.370 38.460 0.047 0.000 0.969 346 Y HN 0.359 nan 8.280 nan 0.000 0.492 347 E N 0.676 120.811 120.200 -0.109 0.000 2.055 347 E HA -0.398 3.952 4.350 -0.000 0.000 0.209 347 E C 2.255 178.824 176.600 -0.051 0.000 1.036 347 E CA 2.618 58.894 56.400 -0.207 0.000 0.849 347 E CB -0.581 29.020 29.700 -0.165 0.000 0.767 347 E HN 0.504 nan 8.360 nan 0.000 0.461 348 K N 0.442 120.850 120.400 0.013 0.000 2.288 348 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 348 K C 1.711 178.344 176.600 0.055 0.000 1.048 348 K CA 1.355 57.659 56.287 0.028 0.000 0.956 348 K CB 0.157 32.675 32.500 0.029 0.000 0.746 348 K HN 0.180 nan 8.250 nan 0.000 0.461 349 E N 0.299 120.557 120.200 0.096 0.000 2.463 349 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 349 E C 0.913 177.587 176.600 0.124 0.000 1.083 349 E CA 0.146 56.611 56.400 0.109 0.000 0.872 349 E CB 0.333 30.110 29.700 0.129 0.000 0.966 349 E HN 0.279 nan 8.360 nan 0.000 0.491 350 K N 0.441 120.907 120.400 0.109 0.000 2.399 350 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 350 K C 1.285 177.917 176.600 0.054 0.000 1.117 350 K CA 0.270 56.622 56.287 0.109 0.000 0.965 350 K CB 0.532 33.100 32.500 0.113 0.000 0.983 350 K HN 0.018 nan 8.250 nan 0.000 0.531 351 E N 1.161 121.380 120.200 0.032 0.000 2.046 351 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 351 E C 1.708 178.325 176.600 0.028 0.000 0.982 351 E CA 0.912 57.325 56.400 0.020 0.000 0.800 351 E CB -0.081 29.625 29.700 0.010 0.000 0.756 351 E HN 0.117 nan 8.360 nan 0.000 0.449 352 K N 1.000 121.421 120.400 0.035 0.000 2.020 352 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 352 K C 2.044 178.665 176.600 0.035 0.000 1.050 352 K CA 1.712 58.020 56.287 0.034 0.000 0.929 352 K CB -0.363 32.161 32.500 0.039 0.000 0.714 352 K HN 0.185 nan 8.250 nan 0.000 0.443 353 N N 0.724 119.450 118.700 0.044 0.000 2.309 353 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 353 N C 1.864 177.395 175.510 0.036 0.000 1.018 353 N CA 0.739 53.814 53.050 0.041 0.000 0.876 353 N CB 0.073 38.590 38.487 0.051 0.000 0.972 353 N HN 0.228 nan 8.380 nan 0.000 0.434 354 K N 1.371 121.792 120.400 0.035 0.000 2.044 354 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 354 K C 1.988 178.603 176.600 0.025 0.000 1.049 354 K CA 0.964 57.268 56.287 0.028 0.000 0.945 354 K CB -0.070 32.444 32.500 0.024 0.000 0.724 354 K HN -0.017 nan 8.250 nan 0.000 0.440 355 A N 1.447 124.281 122.820 0.023 0.000 2.131 355 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 355 A C 2.028 179.627 177.584 0.025 0.000 1.158 355 A CA 0.955 53.005 52.037 0.021 0.000 0.665 355 A CB -0.453 18.558 19.000 0.018 0.000 0.795 355 A HN 0.356 nan 8.150 nan 0.000 0.460 356 L N -1.011 120.228 121.223 0.027 0.000 2.095 356 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 356 L C 2.236 179.123 176.870 0.029 0.000 1.080 356 L CA 1.595 56.452 54.840 0.028 0.000 0.759 356 L CB -0.606 41.470 42.059 0.027 0.000 0.914 356 L HN 0.434 nan 8.230 nan 0.000 0.439 357 K N -0.887 119.530 120.400 0.028 0.000 2.283 357 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 357 K C 2.119 178.738 176.600 0.032 0.000 1.048 357 K CA 0.921 57.224 56.287 0.027 0.000 0.948 357 K CB 0.010 32.525 32.500 0.024 0.000 0.742 357 K HN 0.043 nan 8.250 nan 0.000 0.458 358 S N 0.295 116.016 115.700 0.034 0.000 2.470 358 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 358 S C 1.611 176.246 174.600 0.059 0.000 1.006 358 S CA 0.398 58.623 58.200 0.042 0.000 0.934 358 S CB 0.232 63.451 63.200 0.031 0.000 0.778 358 S HN 0.038 nan 8.310 nan 0.000 0.517 359 V N 1.071 121.016 119.914 0.051 0.000 3.461 359 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 359 V C 1.499 177.636 176.094 0.071 0.000 1.186 359 V CA 0.850 63.188 62.300 0.064 0.000 1.154 359 V CB -0.684 31.167 31.823 0.047 0.000 0.802 359 V HN 0.370 nan 8.190 nan 0.000 0.474 360 I N -0.899 119.704 120.570 0.054 0.000 2.522 360 I HA -0.070 4.100 4.170 -0.000 0.000 0.240 360 I C 2.469 178.611 176.117 0.040 0.000 1.078 360 I CA 0.972 62.296 61.300 0.039 0.000 1.422 360 I CB -0.539 37.476 38.000 0.025 0.000 1.188 360 I HN 0.094 nan 8.210 nan 0.000 0.442 361 Q N 0.540 120.367 119.800 0.045 0.000 2.028 361 Q HA -0.389 3.951 4.340 -0.000 0.000 0.215 361 Q C 2.404 178.438 176.000 0.057 0.000 1.041 361 Q CA 2.733 58.563 55.803 0.045 0.000 0.897 361 Q CB -0.589 28.181 28.738 0.053 0.000 1.017 361 Q HN 0.582 nan 8.270 nan 0.000 0.418 362 H N -0.057 119.019 119.070 0.010 0.000 2.293 362 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 362 H C 2.173 177.511 175.328 0.016 0.000 1.082 362 H CA 1.694 57.750 56.048 0.013 0.000 1.308 362 H CB -0.320 29.450 29.762 0.014 0.000 1.375 362 H HN 0.304 nan 8.280 nan 0.000 0.495 363 L N 1.254 122.463 121.223 -0.023 0.000 2.351 363 L HA -0.142 4.198 4.340 -0.000 0.000 0.220 363 L C 2.058 178.868 176.870 -0.101 0.000 1.127 363 L CA 1.814 56.610 54.840 -0.074 0.000 0.786 363 L CB -0.312 41.773 42.059 0.044 0.000 0.914 363 L HN 0.416 nan 8.230 nan 0.000 0.443 364 E N -2.277 117.876 120.200 -0.079 0.000 2.538 364 E HA 0.023 4.373 4.350 -0.000 0.000 0.207 364 E C 1.694 178.250 176.600 -0.073 0.000 1.002 364 E CA -0.081 56.285 56.400 -0.057 0.000 0.952 364 E CB 0.531 30.216 29.700 -0.025 0.000 1.031 364 E HN 0.285 nan 8.360 nan 0.000 0.476 365 V N 0.578 120.420 119.914 -0.120 0.000 2.426 365 V HA -0.128 3.992 4.120 -0.000 0.000 0.242 365 V C 1.652 177.689 176.094 -0.096 0.000 1.036 365 V CA 1.613 63.855 62.300 -0.097 0.000 1.044 365 V CB 0.156 31.933 31.823 -0.077 0.000 0.688 365 V HN 0.253 nan 8.190 nan 0.000 0.462 366 E N 0.025 120.146 120.200 -0.131 0.000 2.085 366 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 366 E C 2.241 178.839 176.600 -0.002 0.000 0.994 366 E CA 1.398 57.770 56.400 -0.047 0.000 0.801 366 E CB -0.212 29.451 29.700 -0.062 0.000 0.743 366 E HN 0.427 nan 8.360 nan 0.000 0.453 367 L N 1.257 122.463 121.223 -0.029 0.000 2.129 367 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 367 L C 1.249 178.104 176.870 -0.023 0.000 1.087 367 L CA 1.527 56.363 54.840 -0.007 0.000 0.757 367 L CB -0.246 41.801 42.059 -0.019 0.000 0.896 367 L HN 0.275 nan 8.230 nan 0.000 0.434 368 N N -1.196 117.465 118.700 -0.065 0.000 2.220 368 N HA -0.045 4.695 4.740 -0.000 0.000 0.195 368 N C 1.584 176.969 175.510 -0.209 0.000 1.123 368 N CA -0.123 52.862 53.050 -0.109 0.000 0.874 368 N CB 0.500 38.931 38.487 -0.093 0.000 0.995 368 N HN 0.330 nan 8.380 nan 0.000 0.498 369 R N -0.004 120.379 120.500 -0.195 0.000 2.073 369 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 369 R C -0.269 175.505 176.300 -0.878 0.000 1.120 369 R CA 1.310 57.182 56.100 -0.381 0.000 0.967 369 R CB 0.318 30.573 30.300 -0.073 0.000 0.862 369 R HN 0.073 nan 8.270 nan 0.000 0.436 370 W N 0.000 121.287 121.300 -0.021 0.000 2.388 370 W HA 0.000 4.660 4.660 0.000 0.000 0.303 370 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 370 W CB 0.000 29.451 29.460 -0.014 0.000 1.126 370 W HN 0.000 nan 8.180 nan 0.000 0.535