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 3ivl_1_A DATA FIRST_RESID 270 DATA SEQUENCE VTLRRAGGTP LVAAXYHLPA AGSPDFVGLD LAATILADTP SGRLYHALVP DATA SEQUENCE TKLASGVFGF TXDQLDPGLA XFGAQLQPGX DQDKALQTLT ATLESLSSKP DATA SEQUENCE FSQEELERAR SKWLTAWQQT YADPEKVGVA LSEAIASGDW RLFFLQRDRV DATA SEQUENCE RDAKLDDVQR AAVAYLVRSN RTEGRYIPTE KPQRAPL 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 270 V HA 0.000 nan 4.120 nan 0.000 0.244 270 V C 0.000 176.092 176.094 -0.004 0.000 1.182 270 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 270 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 271 T N 1.242 115.793 114.554 -0.004 0.000 2.701 271 T HA 0.119 4.422 4.350 -0.078 0.000 0.263 271 T C 0.410 175.108 174.700 -0.002 0.000 1.040 271 T CA 1.540 63.638 62.100 -0.003 0.000 1.147 271 T CB -0.120 68.746 68.868 -0.003 0.000 0.865 271 T HN 0.117 nan 8.240 nan 0.000 0.426 272 L N 1.280 122.501 121.223 -0.003 0.000 2.410 272 L HA 0.570 4.863 4.340 -0.078 0.000 0.270 272 L C -0.503 176.365 176.870 -0.004 0.000 0.983 272 L CA -1.047 53.791 54.840 -0.003 0.000 0.822 272 L CB 2.143 44.200 42.059 -0.002 0.000 1.285 272 L HN 0.162 nan 8.230 nan 0.000 0.409 273 R N 1.818 122.316 120.500 -0.003 0.000 2.651 273 R HA 0.616 4.909 4.340 -0.078 0.000 0.278 273 R C -1.140 175.158 176.300 -0.002 0.000 1.010 273 R CA -1.049 55.048 56.100 -0.004 0.000 0.896 273 R CB 1.819 32.115 30.300 -0.006 0.000 1.211 273 R HN 0.458 nan 8.270 nan 0.000 0.456 274 R N 1.128 121.627 120.500 -0.002 0.000 2.641 274 R HA 0.232 4.524 4.340 -0.078 0.000 0.269 274 R C 0.083 176.383 176.300 0.001 0.000 1.074 274 R CA 0.155 56.255 56.100 -0.000 0.000 1.133 274 R CB 1.056 31.356 30.300 0.000 0.000 1.029 274 R HN 0.781 nan 8.270 nan 0.000 0.488 275 A N 1.044 123.866 122.820 0.003 0.000 2.511 275 A HA 0.492 4.765 4.320 -0.078 0.000 0.242 275 A C 0.516 178.104 177.584 0.007 0.000 1.069 275 A CA 0.779 52.819 52.037 0.006 0.000 0.763 275 A CB 0.353 19.358 19.000 0.008 0.000 1.001 275 A HN 0.819 nan 8.150 nan 0.000 0.498 276 G N 0.040 108.844 108.800 0.008 0.000 2.320 276 G HA2 0.579 4.492 3.960 -0.078 0.000 0.296 276 G HA3 0.579 4.492 3.960 -0.078 0.000 0.296 276 G C -0.121 174.785 174.900 0.009 0.000 1.306 276 G CA -0.080 45.026 45.100 0.010 0.000 0.836 276 G HN 1.416 nan 8.290 nan 0.000 0.517 277 G N -0.571 108.237 108.800 0.013 0.000 2.544 277 G HA2 0.591 4.504 3.960 -0.078 0.000 0.242 277 G HA3 0.591 4.504 3.960 -0.078 0.000 0.242 277 G C 0.591 175.467 174.900 -0.040 0.000 1.247 277 G CA 0.945 46.052 45.100 0.012 0.000 0.840 277 G HN 1.459 nan 8.290 nan 0.000 0.578 278 T N -0.209 114.325 114.554 -0.032 0.000 2.944 278 T HA 0.654 4.957 4.350 -0.078 0.000 0.284 278 T C -2.721 171.910 174.700 -0.116 0.000 1.010 278 T CA -1.803 60.261 62.100 -0.060 0.000 1.025 278 T CB 2.096 70.953 68.868 -0.018 0.000 1.079 278 T HN 0.253 nan 8.240 nan 0.000 0.516 279 P HA 0.403 nan 4.420 nan 0.000 0.271 279 P C -1.117 176.164 177.300 -0.033 0.000 1.218 279 P CA -0.688 62.318 63.100 -0.158 0.000 0.780 279 P CB 0.348 31.985 31.700 -0.104 0.000 0.901 280 L N 3.733 124.976 121.223 0.034 0.000 2.385 280 L HA 0.606 4.899 4.340 -0.078 0.000 0.273 280 L C -1.036 175.908 176.870 0.122 0.000 0.990 280 L CA -1.087 53.835 54.840 0.136 0.000 0.821 280 L CB 1.594 43.819 42.059 0.277 0.000 1.279 280 L HN 0.216 nan 8.230 nan 0.000 0.412 281 V N 2.341 122.297 119.914 0.071 0.000 2.481 281 V HA 1.029 5.102 4.120 -0.078 0.000 0.286 281 V C 0.117 176.226 176.094 0.024 0.000 1.042 281 V CA 0.172 62.500 62.300 0.046 0.000 0.928 281 V CB 0.515 32.347 31.823 0.014 0.000 0.986 281 V HN 1.353 nan 8.190 nan 0.000 0.462 282 A N 3.666 126.504 122.820 0.030 0.000 2.498 282 A HA 1.047 5.320 4.320 -0.078 0.000 0.298 282 A C -0.166 177.421 177.584 0.005 0.000 1.075 282 A CA -0.275 51.766 52.037 0.006 0.000 0.714 282 A CB 1.820 20.854 19.000 0.057 0.000 1.299 282 A HN 2.148 nan 8.150 nan 0.000 0.407 286 H N 2.518 121.741 119.070 0.255 0.000 2.790 286 H HA 0.517 5.027 4.556 -0.076 0.000 0.358 286 H C -0.457 175.011 175.328 0.233 0.000 1.103 286 H CA 0.347 56.521 56.048 0.211 0.000 1.426 286 H CB 0.569 30.437 29.762 0.177 0.000 1.424 286 H HN 0.419 nan 8.280 nan 0.000 0.599 287 L N 4.193 125.553 121.223 0.229 0.000 2.319 287 L HA 0.455 4.748 4.340 -0.078 0.000 0.267 287 L C -1.920 175.018 176.870 0.114 0.000 1.011 287 L CA -2.166 52.712 54.840 0.062 0.000 0.818 287 L CB 1.675 43.782 42.059 0.080 0.000 1.316 287 L HN 0.554 nan 8.230 nan 0.000 0.432 288 P HA 0.179 nan 4.420 nan 0.000 0.275 288 P C -0.829 176.573 177.300 0.171 0.000 1.266 288 P CA -0.509 62.650 63.100 0.099 0.000 0.793 288 P CB 0.478 32.183 31.700 0.009 0.000 1.074 289 A N 0.325 123.211 122.820 0.110 0.000 2.466 289 A HA 0.361 4.634 4.320 -0.078 0.000 0.238 289 A C 1.665 179.194 177.584 -0.091 0.000 1.074 289 A CA 0.357 52.409 52.037 0.026 0.000 0.774 289 A CB -0.568 18.442 19.000 0.018 0.000 1.015 289 A HN 0.578 nan 8.150 nan 0.000 0.498 290 A N 1.911 124.528 122.820 -0.337 0.000 1.972 290 A HA 0.093 4.366 4.320 -0.078 0.000 0.219 290 A C 2.112 179.485 177.584 -0.352 0.000 1.169 290 A CA 2.052 53.625 52.037 -0.773 0.000 0.635 290 A CB -1.013 17.580 19.000 -0.678 0.000 0.810 290 A HN 1.429 nan 8.150 nan 0.000 0.446 291 G N -0.282 108.418 108.800 -0.167 0.000 2.534 291 G HA2 0.094 4.007 3.960 -0.078 0.000 0.217 291 G HA3 0.094 4.007 3.960 -0.078 0.000 0.217 291 G C 1.049 175.932 174.900 -0.028 0.000 1.128 291 G CA 0.904 45.958 45.100 -0.077 0.000 0.784 291 G HN 0.787 nan 8.290 nan 0.000 0.542 292 S N 0.741 116.441 115.700 0.000 0.000 2.580 292 S HA 0.347 4.770 4.470 -0.078 0.000 0.274 292 S C -0.966 173.673 174.600 0.064 0.000 1.329 292 S CA -0.902 57.325 58.200 0.045 0.000 1.036 292 S CB 2.158 65.404 63.200 0.078 0.000 0.919 292 S HN -0.018 nan 8.310 nan 0.000 0.515 293 P HA 0.040 nan 4.420 nan 0.000 0.225 293 P C 0.637 177.962 177.300 0.042 0.000 1.156 293 P CA 0.755 63.873 63.100 0.030 0.000 0.787 293 P CB -0.017 31.689 31.700 0.010 0.000 0.802 294 D N -1.214 119.224 120.400 0.062 0.000 2.218 294 D HA -0.135 4.458 4.640 -0.078 0.000 0.204 294 D C 1.562 177.856 176.300 -0.010 0.000 0.976 294 D CA 0.722 54.746 54.000 0.040 0.000 0.853 294 D CB -0.711 40.135 40.800 0.076 0.000 0.939 294 D HN 0.131 nan 8.370 nan 0.000 0.481 295 F N 0.951 120.845 119.950 -0.094 0.000 2.134 295 F HA -0.201 4.276 4.527 -0.083 0.000 0.299 295 F C 2.177 177.928 175.800 -0.080 0.000 1.097 295 F CA 0.971 58.911 58.000 -0.100 0.000 1.264 295 F CB -0.147 38.819 39.000 -0.056 0.000 1.001 295 F HN -0.220 nan 8.300 nan 0.000 0.479 296 V N 0.298 120.256 119.914 0.073 0.000 2.407 296 V HA -0.238 3.835 4.120 -0.078 0.000 0.248 296 V C 2.698 178.677 176.094 -0.192 0.000 1.055 296 V CA 1.924 64.180 62.300 -0.074 0.000 1.049 296 V CB -1.490 30.266 31.823 -0.111 0.000 0.662 296 V HN 0.559 nan 8.190 nan 0.000 0.455 297 G N -0.610 108.102 108.800 -0.146 0.000 2.418 297 G HA2 -0.210 3.702 3.960 -0.078 0.000 0.217 297 G HA3 -0.210 3.702 3.960 -0.078 0.000 0.217 297 G C 1.607 176.423 174.900 -0.140 0.000 1.158 297 G CA 0.808 45.832 45.100 -0.126 0.000 0.771 297 G HN 0.453 nan 8.290 nan 0.000 0.545 298 L N 0.147 121.253 121.223 -0.196 0.000 2.083 298 L HA -0.066 4.227 4.340 -0.078 0.000 0.209 298 L C 2.599 179.337 176.870 -0.220 0.000 1.083 298 L CA 1.186 55.899 54.840 -0.212 0.000 0.752 298 L CB -0.265 41.599 42.059 -0.325 0.000 0.899 298 L HN 0.172 nan 8.230 nan 0.000 0.433 299 D N 0.293 120.507 120.400 -0.310 0.000 2.084 299 D HA -0.176 4.417 4.640 -0.078 0.000 0.194 299 D C 2.316 178.591 176.300 -0.041 0.000 0.990 299 D CA 1.364 55.273 54.000 -0.153 0.000 0.826 299 D CB -0.007 40.753 40.800 -0.065 0.000 0.971 299 D HN 0.210 nan 8.370 nan 0.000 0.453 300 L N 0.291 121.445 121.223 -0.114 0.000 2.083 300 L HA -0.128 4.165 4.340 -0.078 0.000 0.209 300 L C 2.683 179.451 176.870 -0.170 0.000 1.083 300 L CA 1.138 55.902 54.840 -0.127 0.000 0.752 300 L CB -0.448 41.486 42.059 -0.208 0.000 0.899 300 L HN -0.002 nan 8.230 nan 0.000 0.433 301 A N 0.138 122.848 122.820 -0.185 0.000 1.902 301 A HA -0.171 4.102 4.320 -0.078 0.000 0.217 301 A C 2.553 180.133 177.584 -0.008 0.000 1.181 301 A CA 1.734 53.646 52.037 -0.208 0.000 0.623 301 A CB -0.704 18.290 19.000 -0.010 0.000 0.818 301 A HN 0.394 nan 8.150 nan 0.000 0.443 302 A N -0.895 121.978 122.820 0.088 0.000 1.902 302 A HA -0.137 4.136 4.320 -0.078 0.000 0.217 302 A C 2.445 180.134 177.584 0.175 0.000 1.181 302 A CA 2.541 54.718 52.037 0.235 0.000 0.623 302 A CB -1.333 17.731 19.000 0.106 0.000 0.818 302 A HN 0.660 nan 8.150 nan 0.000 0.443 303 T N -0.968 113.640 114.554 0.090 0.000 2.821 303 T HA -0.088 4.215 4.350 -0.078 0.000 0.267 303 T C 1.783 176.513 174.700 0.051 0.000 1.046 303 T CA 1.547 63.701 62.100 0.091 0.000 1.139 303 T CB -0.519 68.418 68.868 0.114 0.000 0.871 303 T HN 0.370 nan 8.240 nan 0.000 0.454 304 I N 0.510 121.061 120.570 -0.032 0.000 2.202 304 I HA -0.081 4.042 4.170 -0.078 0.000 0.242 304 I C 2.487 178.636 176.117 0.054 0.000 1.091 304 I CA 1.212 62.478 61.300 -0.057 0.000 1.368 304 I CB -0.293 37.532 38.000 -0.292 0.000 1.058 304 I HN 0.269 nan 8.210 nan 0.000 0.410 305 L N 0.388 121.677 121.223 0.110 0.000 2.083 305 L HA -0.145 4.148 4.340 -0.078 0.000 0.209 305 L C 2.323 179.288 176.870 0.158 0.000 1.083 305 L CA 1.267 56.191 54.840 0.141 0.000 0.752 305 L CB -0.549 41.567 42.059 0.095 0.000 0.899 305 L HN 0.221 nan 8.230 nan 0.000 0.433 306 A N -1.503 121.447 122.820 0.216 0.000 2.345 306 A HA 0.000 4.273 4.320 -0.078 0.000 0.225 306 A C 0.379 178.061 177.584 0.163 0.000 1.243 306 A CA -0.289 51.882 52.037 0.223 0.000 0.875 306 A CB -0.418 18.747 19.000 0.276 0.000 0.929 306 A HN 0.228 nan 8.150 nan 0.000 0.502 307 D N 1.373 121.843 120.400 0.116 0.000 2.450 307 D HA 0.189 4.782 4.640 -0.078 0.000 0.247 307 D C 0.141 176.463 176.300 0.038 0.000 1.162 307 D CA 0.986 55.026 54.000 0.067 0.000 0.879 307 D CB 0.604 41.428 40.800 0.041 0.000 1.163 307 D HN 0.227 nan 8.370 nan 0.000 0.472 308 T N 2.378 116.924 114.554 -0.013 0.000 2.841 308 T HA 0.582 4.885 4.350 -0.078 0.000 0.283 308 T C -2.085 172.453 174.700 -0.269 0.000 1.000 308 T CA -1.560 60.434 62.100 -0.177 0.000 0.977 308 T CB 1.940 70.803 68.868 -0.008 0.000 0.979 308 T HN 0.230 nan 8.240 nan 0.000 0.446 309 P HA 0.185 nan 4.420 nan 0.000 0.267 309 P C 1.245 178.237 177.300 -0.514 0.000 1.289 309 P CA -0.112 62.297 63.100 -1.152 0.000 0.866 309 P CB 0.147 31.210 31.700 -1.062 0.000 1.309 310 S N -0.642 114.927 115.700 -0.219 0.000 2.399 310 S HA 0.019 4.442 4.470 -0.078 0.000 0.231 310 S C 1.510 176.112 174.600 0.003 0.000 1.022 310 S CA 0.633 58.791 58.200 -0.070 0.000 0.983 310 S CB -1.379 61.797 63.200 -0.040 0.000 0.803 310 S HN 0.288 nan 8.310 nan 0.000 0.480 311 G N 0.835 109.644 108.800 0.015 0.000 2.634 311 G HA2 0.317 4.230 3.960 -0.078 0.000 0.255 311 G HA3 0.317 4.230 3.960 -0.078 0.000 0.255 311 G C 0.588 175.556 174.900 0.114 0.000 1.205 311 G CA -0.725 44.418 45.100 0.073 0.000 0.884 311 G HN 0.299 nan 8.290 nan 0.000 0.549 312 R N -0.106 120.454 120.500 0.100 0.000 2.081 312 R HA -0.029 4.264 4.340 -0.078 0.000 0.235 312 R C 2.544 178.889 176.300 0.074 0.000 1.131 312 R CA 0.845 56.992 56.100 0.080 0.000 0.960 312 R CB -0.358 29.977 30.300 0.059 0.000 0.856 312 R HN 0.440 nan 8.270 nan 0.000 0.436 313 L N -0.542 120.728 121.223 0.079 0.000 2.083 313 L HA -0.204 4.089 4.340 -0.078 0.000 0.209 313 L C 2.404 179.332 176.870 0.096 0.000 1.083 313 L CA 1.250 56.123 54.840 0.054 0.000 0.752 313 L CB -0.464 41.623 42.059 0.046 0.000 0.899 313 L HN 0.177 nan 8.230 nan 0.000 0.433 314 Y N 0.285 120.599 120.300 0.023 0.000 2.145 314 Y HA -0.373 4.130 4.550 -0.079 0.000 0.286 314 Y C 3.048 178.958 175.900 0.017 0.000 1.145 314 Y CA 2.329 60.445 58.100 0.027 0.000 1.148 314 Y CB -0.652 37.831 38.460 0.039 0.000 0.981 314 Y HN 0.332 nan 8.280 nan 0.000 0.507 315 H N -1.148 118.045 119.070 0.204 0.000 2.353 315 H HA 0.032 4.541 4.556 -0.078 0.000 0.300 315 H C 2.243 177.577 175.328 0.010 0.000 1.090 315 H CA 1.850 57.968 56.048 0.117 0.000 1.327 315 H CB -1.135 28.695 29.762 0.113 0.000 1.383 315 H HN 0.537 nan 8.280 nan 0.000 0.508 316 A N -0.345 122.477 122.820 0.002 0.000 1.969 316 A HA 0.199 4.472 4.320 -0.078 0.000 0.218 316 A C 2.363 179.914 177.584 -0.056 0.000 1.169 316 A CA 1.675 53.697 52.037 -0.026 0.000 0.635 316 A CB -0.119 18.866 19.000 -0.025 0.000 0.810 316 A HN 0.570 nan 8.150 nan 0.000 0.445 317 L N -2.420 118.749 121.223 -0.091 0.000 2.624 317 L HA 0.108 4.401 4.340 -0.078 0.000 0.222 317 L C 2.162 178.928 176.870 -0.173 0.000 1.046 317 L CA 0.167 54.942 54.840 -0.110 0.000 0.872 317 L CB 0.023 42.029 42.059 -0.087 0.000 1.190 317 L HN 0.101 nan 8.230 nan 0.000 0.487 318 V N 1.079 120.797 119.914 -0.327 0.000 2.283 318 V HA -0.076 3.997 4.120 -0.078 0.000 0.243 318 V C -0.650 175.286 176.094 -0.264 0.000 1.039 318 V CA 1.895 63.944 62.300 -0.417 0.000 1.016 318 V CB -1.348 29.894 31.823 -0.969 0.000 0.650 318 V HN 0.319 nan 8.190 nan 0.000 0.449 319 P HA 0.006 nan 4.420 nan 0.000 0.255 319 P C 1.248 178.507 177.300 -0.067 0.000 1.248 319 P CA 1.076 64.114 63.100 -0.102 0.000 0.807 319 P CB -0.211 31.459 31.700 -0.050 0.000 1.150 320 T N -4.550 109.958 114.554 -0.078 0.000 3.129 320 T HA 0.229 4.532 4.350 -0.078 0.000 0.251 320 T C 1.363 176.033 174.700 -0.050 0.000 1.117 320 T CA 0.849 62.918 62.100 -0.052 0.000 1.034 320 T CB -0.934 67.905 68.868 -0.048 0.000 0.968 320 T HN 0.190 nan 8.240 nan 0.000 0.526 321 K N 0.324 120.686 120.400 -0.064 0.000 3.472 321 K HA -0.204 4.069 4.320 -0.078 0.000 0.315 321 K C 1.145 177.717 176.600 -0.046 0.000 1.320 321 K CA 1.202 57.459 56.287 -0.050 0.000 0.962 321 K CB -2.842 29.639 32.500 -0.032 0.000 1.251 321 K HN 0.575 nan 8.250 nan 0.000 0.443 322 L N -1.495 119.695 121.223 -0.054 0.000 2.093 322 L HA 0.230 4.523 4.340 -0.078 0.000 0.208 322 L C 1.252 178.093 176.870 -0.048 0.000 1.085 322 L CA 1.555 56.366 54.840 -0.048 0.000 0.755 322 L CB -0.141 41.890 42.059 -0.048 0.000 0.904 322 L HN 0.923 nan 8.230 nan 0.000 0.435 323 A N -2.428 120.353 122.820 -0.066 0.000 2.515 323 A HA 0.355 4.628 4.320 -0.078 0.000 0.298 323 A C 0.595 178.146 177.584 -0.054 0.000 1.059 323 A CA 0.035 52.041 52.037 -0.051 0.000 0.698 323 A CB 1.507 20.477 19.000 -0.049 0.000 1.289 323 A HN -0.012 nan 8.150 nan 0.000 0.404 324 S N 0.879 116.570 115.700 -0.014 0.000 2.383 324 S HA 0.278 4.701 4.470 -0.078 0.000 0.227 324 S C 0.898 175.517 174.600 0.032 0.000 1.026 324 S CA 1.834 60.040 58.200 0.009 0.000 0.981 324 S CB -0.181 63.039 63.200 0.034 0.000 0.818 324 S HN 2.047 nan 8.310 nan 0.000 0.472 325 G N -0.956 107.878 108.800 0.056 0.000 2.646 325 G HA2 0.568 4.481 3.960 -0.078 0.000 0.291 325 G HA3 0.568 4.481 3.960 -0.078 0.000 0.291 325 G C -2.098 172.880 174.900 0.131 0.000 1.445 325 G CA -0.371 44.802 45.100 0.122 0.000 0.814 325 G HN 0.251 nan 8.290 nan 0.000 0.495 326 V N 0.403 120.435 119.914 0.197 0.000 2.841 326 V HA 0.854 4.927 4.120 -0.078 0.000 0.310 326 V C -1.207 175.048 176.094 0.268 0.000 1.090 326 V CA -0.734 61.656 62.300 0.150 0.000 0.930 326 V CB 1.720 33.635 31.823 0.153 0.000 1.014 326 V HN 1.007 nan 8.190 nan 0.000 0.425 327 F N 2.148 122.188 119.950 0.150 0.000 2.613 327 F HA 1.010 5.494 4.527 -0.072 0.000 0.310 327 F C -0.143 175.716 175.800 0.097 0.000 1.085 327 F CA -0.729 57.360 58.000 0.149 0.000 0.945 327 F CB 2.174 41.279 39.000 0.175 0.000 1.298 327 F HN 0.690 nan 8.300 nan 0.000 0.455 328 G N 1.873 110.836 108.800 0.272 0.000 2.766 328 G HA2 0.689 4.602 3.960 -0.078 0.000 0.297 328 G HA3 0.689 4.602 3.960 -0.078 0.000 0.297 328 G C -2.031 172.835 174.900 -0.056 0.000 1.431 328 G CA -0.862 44.171 45.100 -0.110 0.000 1.042 328 G HN 1.212 nan 8.290 nan 0.000 0.542 329 F N -0.709 119.111 119.950 -0.217 0.000 2.741 329 F HA 0.830 5.322 4.527 -0.058 0.000 0.311 329 F C 0.029 175.717 175.800 -0.187 0.000 1.149 329 F CA -0.949 56.972 58.000 -0.131 0.000 0.930 329 F CB 1.139 40.120 39.000 -0.033 0.000 1.312 329 F HN 0.706 nan 8.300 nan 0.000 0.450 333 Q N 0.846 120.677 119.800 0.052 0.000 2.369 333 Q HA 0.309 4.602 4.340 -0.078 0.000 0.206 333 Q C 1.170 177.186 176.000 0.026 0.000 0.963 333 Q CA 0.952 56.769 55.803 0.023 0.000 0.894 333 Q CB -0.662 28.080 28.738 0.008 0.000 0.965 333 Q HN 0.550 nan 8.270 nan 0.000 0.475 334 L N 1.073 122.321 121.223 0.042 0.000 2.418 334 L HA 0.525 4.818 4.340 -0.078 0.000 0.265 334 L C 0.373 177.270 176.870 0.044 0.000 1.143 334 L CA 0.081 54.944 54.840 0.040 0.000 0.809 334 L CB 1.540 43.625 42.059 0.042 0.000 1.124 334 L HN 0.440 nan 8.230 nan 0.000 0.456 335 D N 3.010 123.436 120.400 0.044 0.000 2.440 335 D HA 0.578 5.171 4.640 -0.078 0.000 0.239 335 D C -1.935 174.409 176.300 0.072 0.000 1.084 335 D CA -1.160 52.871 54.000 0.052 0.000 0.843 335 D CB 0.715 41.538 40.800 0.040 0.000 1.097 335 D HN 0.452 nan 8.370 nan 0.000 0.531 336 P HA 0.623 nan 4.420 nan 0.000 0.293 336 P C 0.699 178.056 177.300 0.095 0.000 1.304 336 P CA -0.293 62.872 63.100 0.107 0.000 0.767 336 P CB 0.597 32.392 31.700 0.158 0.000 1.247 337 G N -0.578 108.290 108.800 0.115 0.000 2.569 337 G HA2 0.463 4.376 3.960 -0.078 0.000 0.249 337 G HA3 0.463 4.376 3.960 -0.078 0.000 0.249 337 G C -1.171 173.758 174.900 0.048 0.000 1.216 337 G CA -0.117 45.059 45.100 0.126 0.000 0.845 337 G HN 0.400 nan 8.290 nan 0.000 0.568 338 L N 0.254 121.493 121.223 0.027 0.000 2.409 338 L HA 0.778 5.071 4.340 -0.078 0.000 0.262 338 L C 0.280 177.148 176.870 -0.002 0.000 0.992 338 L CA -0.602 54.205 54.840 -0.054 0.000 0.817 338 L CB 1.918 43.914 42.059 -0.105 0.000 1.350 338 L HN 0.820 nan 8.230 nan 0.000 0.411 342 G N 0.653 108.908 108.800 -0.909 0.000 2.619 342 G HA2 0.863 4.776 3.960 -0.078 0.000 0.296 342 G HA3 0.863 4.776 3.960 -0.078 0.000 0.296 342 G C -2.091 172.441 174.900 -0.614 0.000 1.334 342 G CA -0.810 43.695 45.100 -0.991 0.000 0.934 342 G HN 0.954 nan 8.290 nan 0.000 0.476 343 A N 0.464 123.149 122.820 -0.225 0.000 2.359 343 A HA 0.713 4.985 4.320 -0.078 0.000 0.303 343 A C -0.630 176.981 177.584 0.045 0.000 1.066 343 A CA -0.670 51.327 52.037 -0.067 0.000 0.730 343 A CB 2.051 21.018 19.000 -0.054 0.000 1.211 343 A HN 0.624 nan 8.150 nan 0.000 0.439 344 Q N 2.419 122.278 119.800 0.099 0.000 2.331 344 Q HA 0.593 4.886 4.340 -0.078 0.000 0.257 344 Q C -1.105 174.930 176.000 0.058 0.000 0.957 344 Q CA -0.033 55.841 55.803 0.119 0.000 0.923 344 Q CB 0.505 29.341 28.738 0.164 0.000 1.212 344 Q HN 0.667 nan 8.270 nan 0.000 0.443 345 L N 2.798 124.043 121.223 0.037 0.000 2.399 345 L HA 0.403 4.696 4.340 -0.078 0.000 0.266 345 L C 0.388 177.262 176.870 0.008 0.000 1.114 345 L CA -0.891 53.955 54.840 0.010 0.000 0.804 345 L CB 0.976 43.032 42.059 -0.004 0.000 1.146 345 L HN 0.630 nan 8.230 nan 0.000 0.451 346 Q N 1.458 121.257 119.800 -0.001 0.000 2.260 346 Q HA 0.313 4.606 4.340 -0.078 0.000 0.238 346 Q C -2.289 173.706 176.000 -0.008 0.000 0.948 346 Q CA -1.388 54.413 55.803 -0.002 0.000 0.895 346 Q CB 1.042 29.777 28.738 -0.004 0.000 1.218 346 Q HN 0.302 nan 8.270 nan 0.000 0.470 347 P HA 0.193 nan 4.420 nan 0.000 0.267 347 P C -0.350 176.943 177.300 -0.012 0.000 1.209 347 P CA 0.634 63.727 63.100 -0.012 0.000 0.763 347 P CB 0.420 32.115 31.700 -0.009 0.000 0.816 351 Q N 0.977 120.768 119.800 -0.016 0.000 2.050 351 Q HA -0.128 4.165 4.340 -0.078 0.000 0.202 351 Q C 0.672 176.666 176.000 -0.011 0.000 0.980 351 Q CA 2.256 58.051 55.803 -0.013 0.000 0.840 351 Q CB -0.081 28.650 28.738 -0.013 0.000 0.898 351 Q HN 0.525 nan 8.270 nan 0.000 0.424 352 D N 0.273 120.667 120.400 -0.011 0.000 2.144 352 D HA -0.155 4.438 4.640 -0.078 0.000 0.199 352 D C 2.206 178.499 176.300 -0.012 0.000 0.984 352 D CA 2.102 56.096 54.000 -0.010 0.000 0.834 352 D CB -0.056 40.739 40.800 -0.009 0.000 0.955 352 D HN 0.294 nan 8.370 nan 0.000 0.465 353 K N 0.810 121.202 120.400 -0.014 0.000 2.057 353 K HA 0.128 4.401 4.320 -0.078 0.000 0.206 353 K C 2.154 178.742 176.600 -0.019 0.000 1.050 353 K CA 1.431 57.709 56.287 -0.016 0.000 0.935 353 K CB -1.180 31.310 32.500 -0.017 0.000 0.715 353 K HN 0.216 nan 8.250 nan 0.000 0.439 354 A N 0.649 123.458 122.820 -0.019 0.000 1.902 354 A HA 0.037 4.310 4.320 -0.078 0.000 0.217 354 A C 2.429 180.000 177.584 -0.022 0.000 1.181 354 A CA 1.447 53.470 52.037 -0.023 0.000 0.623 354 A CB -0.375 18.612 19.000 -0.022 0.000 0.818 354 A HN 0.439 nan 8.150 nan 0.000 0.443 355 L N -1.086 120.127 121.223 -0.016 0.000 2.046 355 L HA -0.263 4.030 4.340 -0.078 0.000 0.208 355 L C 3.410 180.273 176.870 -0.011 0.000 1.077 355 L CA 1.900 56.733 54.840 -0.012 0.000 0.747 355 L CB -0.659 41.396 42.059 -0.007 0.000 0.896 355 L HN 0.641 nan 8.230 nan 0.000 0.432 356 Q N -0.954 118.839 119.800 -0.012 0.000 2.050 356 Q HA -0.271 4.022 4.340 -0.078 0.000 0.202 356 Q C 2.155 178.145 176.000 -0.017 0.000 0.980 356 Q CA 2.386 58.182 55.803 -0.012 0.000 0.840 356 Q CB -1.637 27.094 28.738 -0.012 0.000 0.898 356 Q HN 0.616 nan 8.270 nan 0.000 0.424 357 T N -0.783 113.758 114.554 -0.022 0.000 2.821 357 T HA -0.099 4.204 4.350 -0.078 0.000 0.267 357 T C 1.971 176.649 174.700 -0.037 0.000 1.046 357 T CA 1.525 63.607 62.100 -0.029 0.000 1.139 357 T CB -0.305 68.544 68.868 -0.031 0.000 0.871 357 T HN 0.529 nan 8.240 nan 0.000 0.454 358 L N 1.945 123.146 121.223 -0.036 0.000 2.027 358 L HA 0.018 4.311 4.340 -0.078 0.000 0.206 358 L C 2.830 179.674 176.870 -0.045 0.000 1.074 358 L CA 2.772 57.583 54.840 -0.048 0.000 0.745 358 L CB -1.234 40.800 42.059 -0.042 0.000 0.898 358 L HN 0.548 nan 8.230 nan 0.000 0.433 359 T N -2.629 111.921 114.554 -0.007 0.000 2.821 359 T HA -0.069 4.234 4.350 -0.078 0.000 0.267 359 T C 1.908 176.610 174.700 0.004 0.000 1.046 359 T CA 0.992 63.113 62.100 0.034 0.000 1.139 359 T CB -0.961 67.938 68.868 0.052 0.000 0.871 359 T HN 0.406 nan 8.240 nan 0.000 0.454 360 A N 1.703 124.513 122.820 -0.016 0.000 1.898 360 A HA -0.021 4.252 4.320 -0.078 0.000 0.216 360 A C 2.713 180.265 177.584 -0.053 0.000 1.181 360 A CA 2.320 54.341 52.037 -0.027 0.000 0.620 360 A CB -1.526 17.458 19.000 -0.026 0.000 0.819 360 A HN 0.640 nan 8.150 nan 0.000 0.442 361 T N -0.872 113.643 114.554 -0.066 0.000 2.867 361 T HA -0.057 4.245 4.350 -0.078 0.000 0.268 361 T C 1.803 176.422 174.700 -0.136 0.000 1.057 361 T CA 1.477 63.523 62.100 -0.090 0.000 1.136 361 T CB -0.490 68.332 68.868 -0.077 0.000 0.874 361 T HN 0.333 nan 8.240 nan 0.000 0.466 362 L N 0.190 121.312 121.223 -0.170 0.000 2.093 362 L HA 0.069 4.362 4.340 -0.078 0.000 0.208 362 L C 2.468 179.211 176.870 -0.211 0.000 1.085 362 L CA 1.503 56.185 54.840 -0.263 0.000 0.755 362 L CB -0.381 41.459 42.059 -0.365 0.000 0.904 362 L HN 0.377 nan 8.230 nan 0.000 0.435 363 E N -1.110 119.016 120.200 -0.124 0.000 2.444 363 E HA 0.060 4.362 4.350 -0.078 0.000 0.191 363 E C 0.852 177.402 176.600 -0.084 0.000 1.041 363 E CA -0.115 56.234 56.400 -0.085 0.000 0.883 363 E CB 0.412 30.108 29.700 -0.006 0.000 1.024 363 E HN 0.180 nan 8.360 nan 0.000 0.470 364 S N 0.387 116.023 115.700 -0.107 0.000 2.664 364 S HA 0.194 4.617 4.470 -0.078 0.000 0.245 364 S C 1.243 175.760 174.600 -0.138 0.000 1.019 364 S CA -0.233 57.905 58.200 -0.102 0.000 0.996 364 S CB 0.256 63.405 63.200 -0.085 0.000 0.878 364 S HN 0.174 nan 8.310 nan 0.000 0.493 365 L N 0.456 121.570 121.223 -0.181 0.000 2.275 365 L HA -0.005 4.288 4.340 -0.078 0.000 0.215 365 L C 2.405 179.143 176.870 -0.220 0.000 1.119 365 L CA 0.763 55.442 54.840 -0.267 0.000 0.790 365 L CB -0.433 41.384 42.059 -0.403 0.000 0.919 365 L HN 0.257 nan 8.230 nan 0.000 0.443 366 S N -0.425 115.186 115.700 -0.148 0.000 2.370 366 S HA -0.176 4.247 4.470 -0.078 0.000 0.226 366 S C 2.212 176.752 174.600 -0.099 0.000 1.033 366 S CA 1.691 59.826 58.200 -0.110 0.000 1.011 366 S CB -0.101 63.051 63.200 -0.079 0.000 0.852 366 S HN 0.495 nan 8.310 nan 0.000 0.457 367 S N 0.809 116.452 115.700 -0.095 0.000 2.399 367 S HA 0.062 4.485 4.470 -0.078 0.000 0.231 367 S C 1.033 175.579 174.600 -0.091 0.000 1.022 367 S CA 1.301 59.453 58.200 -0.081 0.000 0.983 367 S CB -0.278 62.880 63.200 -0.069 0.000 0.803 367 S HN 0.646 nan 8.310 nan 0.000 0.480 368 K N 2.055 122.379 120.400 -0.128 0.000 2.604 368 K HA 0.635 4.908 4.320 -0.078 0.000 0.247 368 K C -3.403 173.068 176.600 -0.216 0.000 0.956 368 K CA -2.283 53.922 56.287 -0.136 0.000 0.896 368 K CB 0.557 32.988 32.500 -0.115 0.000 1.131 368 K HN -0.013 nan 8.250 nan 0.000 0.440 369 P HA 0.407 nan 4.420 nan 0.000 0.274 369 P C -0.453 176.754 177.300 -0.155 0.000 1.231 369 P CA -0.475 62.511 63.100 -0.190 0.000 0.790 369 P CB 0.255 31.908 31.700 -0.079 0.000 0.951 370 F N 0.132 120.068 119.950 -0.024 0.000 2.440 370 F HA 0.259 4.739 4.527 -0.077 0.000 0.323 370 F C 1.583 177.373 175.800 -0.018 0.000 1.192 370 F CA 0.299 58.287 58.000 -0.021 0.000 1.252 370 F CB 0.083 39.069 39.000 -0.022 0.000 1.214 370 F HN 0.199 nan 8.300 nan 0.000 0.578 371 S N 0.575 116.401 115.700 0.210 0.000 2.607 371 S HA 0.270 4.693 4.470 -0.078 0.000 0.303 371 S C 0.449 175.087 174.600 0.064 0.000 1.086 371 S CA -0.763 57.497 58.200 0.099 0.000 0.995 371 S CB 1.869 65.112 63.200 0.073 0.000 1.084 371 S HN 0.569 nan 8.310 nan 0.000 0.507 372 Q N 0.828 120.649 119.800 0.035 0.000 2.170 372 Q HA -0.062 4.230 4.340 -0.078 0.000 0.203 372 Q C 2.532 178.534 176.000 0.003 0.000 0.976 372 Q CA 2.170 57.979 55.803 0.011 0.000 0.858 372 Q CB -0.938 27.803 28.738 0.005 0.000 0.907 372 Q HN 0.999 nan 8.270 nan 0.000 0.433 373 E N 1.188 121.395 120.200 0.013 0.000 2.072 373 E HA -0.202 4.101 4.350 -0.078 0.000 0.191 373 E C 1.730 178.331 176.600 0.001 0.000 0.985 373 E CA 1.447 57.851 56.400 0.007 0.000 0.801 373 E CB -0.516 29.193 29.700 0.014 0.000 0.750 373 E HN 0.602 nan 8.360 nan 0.000 0.452 374 E N -0.146 120.060 120.200 0.009 0.000 2.051 374 E HA -0.059 4.244 4.350 -0.078 0.000 0.192 374 E C 2.285 178.844 176.600 -0.069 0.000 0.991 374 E CA 0.973 57.365 56.400 -0.012 0.000 0.799 374 E CB -0.142 29.575 29.700 0.028 0.000 0.748 374 E HN 0.456 nan 8.360 nan 0.000 0.449 375 L N 1.019 122.194 121.223 -0.080 0.000 2.017 375 L HA -0.225 4.068 4.340 -0.078 0.000 0.208 375 L C 2.480 179.305 176.870 -0.075 0.000 1.073 375 L CA 1.568 56.342 54.840 -0.111 0.000 0.745 375 L CB -0.135 41.870 42.059 -0.091 0.000 0.894 375 L HN 0.127 nan 8.230 nan 0.000 0.432 376 E N 0.267 120.439 120.200 -0.046 0.000 2.110 376 E HA -0.268 4.035 4.350 -0.078 0.000 0.193 376 E C 2.219 178.808 176.600 -0.019 0.000 0.988 376 E CA 1.324 57.705 56.400 -0.033 0.000 0.804 376 E CB -0.127 29.559 29.700 -0.022 0.000 0.745 376 E HN 0.290 nan 8.360 nan 0.000 0.458 377 R N -0.319 120.172 120.500 -0.016 0.000 2.073 377 R HA -0.093 4.199 4.340 -0.078 0.000 0.234 377 R C 2.181 178.485 176.300 0.006 0.000 1.134 377 R CA 1.483 57.582 56.100 -0.002 0.000 0.952 377 R CB -0.417 29.881 30.300 -0.002 0.000 0.850 377 R HN 0.217 nan 8.270 nan 0.000 0.433 378 A N 1.356 124.167 122.820 -0.014 0.000 1.902 378 A HA -0.199 4.074 4.320 -0.078 0.000 0.217 378 A C 2.223 179.831 177.584 0.041 0.000 1.181 378 A CA 1.509 53.547 52.037 0.003 0.000 0.623 378 A CB -0.655 18.311 19.000 -0.057 0.000 0.818 378 A HN 0.448 nan 8.150 nan 0.000 0.443 379 R N -0.125 120.371 120.500 -0.006 0.000 2.081 379 R HA -0.139 4.154 4.340 -0.078 0.000 0.235 379 R C 2.441 178.790 176.300 0.081 0.000 1.131 379 R CA 1.990 58.090 56.100 -0.001 0.000 0.960 379 R CB -0.390 29.870 30.300 -0.067 0.000 0.856 379 R HN 0.525 nan 8.270 nan 0.000 0.436 380 S N 0.317 116.052 115.700 0.058 0.000 2.382 380 S HA -0.123 4.300 4.470 -0.078 0.000 0.228 380 S C 1.740 176.403 174.600 0.106 0.000 1.027 380 S CA 1.258 59.502 58.200 0.073 0.000 0.991 380 S CB -0.074 63.151 63.200 0.041 0.000 0.823 380 S HN 0.399 nan 8.310 nan 0.000 0.469 381 K N -0.600 119.865 120.400 0.107 0.000 2.057 381 K HA -0.140 4.133 4.320 -0.078 0.000 0.207 381 K C 1.833 178.524 176.600 0.152 0.000 1.049 381 K CA 1.581 57.931 56.287 0.105 0.000 0.931 381 K CB -0.380 32.173 32.500 0.088 0.000 0.714 381 K HN 0.591 nan 8.250 nan 0.000 0.440 382 W N 1.804 123.115 121.300 0.019 0.000 2.355 382 W HA -0.151 4.473 4.660 -0.059 0.000 0.309 382 W C 1.723 178.284 176.519 0.070 0.000 1.206 382 W CA 1.239 58.606 57.345 0.038 0.000 1.284 382 W CB -0.182 29.280 29.460 0.004 0.000 1.145 382 W HN -0.065 nan 8.180 nan 0.000 0.502 383 L N -0.511 120.979 121.223 0.446 0.000 2.083 383 L HA -0.236 4.057 4.340 -0.078 0.000 0.209 383 L C 2.365 179.371 176.870 0.226 0.000 1.083 383 L CA 1.673 56.709 54.840 0.326 0.000 0.752 383 L CB -1.248 40.919 42.059 0.180 0.000 0.899 383 L HN -0.065 nan 8.230 nan 0.000 0.433 384 T N -0.149 114.497 114.554 0.153 0.000 2.737 384 T HA -0.149 4.154 4.350 -0.078 0.000 0.265 384 T C 2.022 176.769 174.700 0.078 0.000 1.038 384 T CA 1.318 63.484 62.100 0.109 0.000 1.144 384 T CB -0.200 68.712 68.868 0.073 0.000 0.866 384 T HN 0.445 nan 8.240 nan 0.000 0.434 385 A N 0.214 123.043 122.820 0.015 0.000 1.933 385 A HA -0.114 4.159 4.320 -0.078 0.000 0.218 385 A C 2.051 179.603 177.584 -0.054 0.000 1.175 385 A CA 1.470 53.467 52.037 -0.067 0.000 0.628 385 A CB -1.112 17.783 19.000 -0.174 0.000 0.814 385 A HN 0.718 nan 8.150 nan 0.000 0.444 386 W N 0.367 121.515 121.300 -0.253 0.000 2.355 386 W HA -0.219 4.403 4.660 -0.062 0.000 0.309 386 W C 2.345 178.871 176.519 0.012 0.000 1.206 386 W CA 2.102 59.329 57.345 -0.197 0.000 1.284 386 W CB -0.134 29.189 29.460 -0.228 0.000 1.145 386 W HN 0.402 nan 8.180 nan 0.000 0.502 387 Q N 0.408 120.440 119.800 0.388 0.000 2.096 387 Q HA -0.258 4.035 4.340 -0.078 0.000 0.204 387 Q C 2.215 178.298 176.000 0.138 0.000 0.982 387 Q CA 2.261 58.257 55.803 0.322 0.000 0.850 387 Q CB -0.624 28.286 28.738 0.287 0.000 0.901 387 Q HN 0.433 nan 8.270 nan 0.000 0.422 388 Q N -1.196 118.642 119.800 0.064 0.000 2.084 388 Q HA -0.139 4.154 4.340 -0.078 0.000 0.202 388 Q C 1.994 177.964 176.000 -0.049 0.000 0.978 388 Q CA 1.846 57.652 55.803 0.006 0.000 0.844 388 Q CB -0.048 28.681 28.738 -0.015 0.000 0.898 388 Q HN 0.428 nan 8.270 nan 0.000 0.426 389 T N 0.143 114.640 114.554 -0.095 0.000 2.746 389 T HA -0.190 4.113 4.350 -0.078 0.000 0.267 389 T C 1.452 176.045 174.700 -0.178 0.000 1.039 389 T CA 1.288 63.294 62.100 -0.156 0.000 1.142 389 T CB -0.420 68.336 68.868 -0.188 0.000 0.866 389 T HN 0.371 nan 8.240 nan 0.000 0.444 390 Y N 2.057 122.165 120.300 -0.320 0.000 2.181 390 Y HA 0.001 4.503 4.550 -0.080 0.000 0.288 390 Y C 2.487 178.308 175.900 -0.133 0.000 1.146 390 Y CA 0.870 58.789 58.100 -0.301 0.000 1.164 390 Y CB -0.686 37.495 38.460 -0.464 0.000 0.982 390 Y HN 0.171 nan 8.280 nan 0.000 0.515 391 A N -0.477 122.283 122.820 -0.100 0.000 1.933 391 A HA -0.155 4.118 4.320 -0.078 0.000 0.218 391 A C 0.883 178.367 177.584 -0.166 0.000 1.175 391 A CA 1.399 53.365 52.037 -0.118 0.000 0.628 391 A CB -0.662 18.342 19.000 0.006 0.000 0.814 391 A HN 0.466 nan 8.150 nan 0.000 0.444 392 D N -1.072 119.235 120.400 -0.154 0.000 2.313 392 D HA 0.318 4.911 4.640 -0.078 0.000 0.239 392 D C -1.965 174.233 176.300 -0.171 0.000 1.142 392 D CA -2.261 51.656 54.000 -0.138 0.000 0.847 392 D CB 1.443 42.177 40.800 -0.110 0.000 1.082 392 D HN -0.011 nan 8.370 nan 0.000 0.480 393 P HA -0.085 nan 4.420 nan 0.000 0.218 393 P C 1.078 178.296 177.300 -0.135 0.000 1.149 393 P CA 1.519 64.530 63.100 -0.149 0.000 0.817 393 P CB 0.266 31.898 31.700 -0.112 0.000 0.785 394 E N 1.471 121.600 120.200 -0.118 0.000 2.047 394 E HA -0.215 4.088 4.350 -0.078 0.000 0.191 394 E C 1.873 178.391 176.600 -0.136 0.000 0.987 394 E CA 1.506 57.840 56.400 -0.110 0.000 0.799 394 E CB -1.387 28.258 29.700 -0.092 0.000 0.752 394 E HN 0.366 nan 8.360 nan 0.000 0.449 395 K N 0.008 120.316 120.400 -0.153 0.000 2.057 395 K HA -0.024 4.248 4.320 -0.078 0.000 0.207 395 K C 2.304 178.747 176.600 -0.263 0.000 1.049 395 K CA 1.236 57.413 56.287 -0.184 0.000 0.931 395 K CB -0.563 31.834 32.500 -0.171 0.000 0.714 395 K HN 0.246 nan 8.250 nan 0.000 0.440 396 V N 1.565 121.300 119.914 -0.298 0.000 2.407 396 V HA -0.151 3.922 4.120 -0.078 0.000 0.248 396 V C 2.192 178.074 176.094 -0.354 0.000 1.055 396 V CA 2.308 64.358 62.300 -0.417 0.000 1.049 396 V CB -0.668 30.930 31.823 -0.373 0.000 0.662 396 V HN 0.485 nan 8.190 nan 0.000 0.455 397 G N -0.841 107.823 108.800 -0.228 0.000 2.418 397 G HA2 -0.195 3.718 3.960 -0.078 0.000 0.217 397 G HA3 -0.195 3.718 3.960 -0.078 0.000 0.217 397 G C 1.678 176.479 174.900 -0.165 0.000 1.158 397 G CA 1.172 46.175 45.100 -0.161 0.000 0.771 397 G HN 0.426 nan 8.290 nan 0.000 0.545 398 V N 1.465 121.273 119.914 -0.176 0.000 2.343 398 V HA -0.129 3.944 4.120 -0.078 0.000 0.247 398 V C 3.324 179.307 176.094 -0.185 0.000 1.051 398 V CA 2.064 64.273 62.300 -0.153 0.000 1.036 398 V CB -0.746 30.993 31.823 -0.139 0.000 0.654 398 V HN 0.475 nan 8.190 nan 0.000 0.451 399 A N -0.541 122.101 122.820 -0.296 0.000 1.902 399 A HA -0.166 4.106 4.320 -0.078 0.000 0.217 399 A C 2.166 179.553 177.584 -0.329 0.000 1.181 399 A CA 1.781 53.593 52.037 -0.375 0.000 0.623 399 A CB -0.541 18.031 19.000 -0.714 0.000 0.818 399 A HN 0.475 nan 8.150 nan 0.000 0.443 400 L N -0.500 120.520 121.223 -0.339 0.000 2.131 400 L HA -0.137 4.156 4.340 -0.078 0.000 0.210 400 L C 2.833 179.687 176.870 -0.027 0.000 1.092 400 L CA 1.475 56.239 54.840 -0.127 0.000 0.759 400 L CB -0.241 41.789 42.059 -0.048 0.000 0.903 400 L HN 0.307 nan 8.230 nan 0.000 0.435 401 S N -0.610 115.055 115.700 -0.059 0.000 2.368 401 S HA -0.209 4.213 4.470 -0.078 0.000 0.225 401 S C 1.869 176.463 174.600 -0.011 0.000 1.030 401 S CA 1.382 59.566 58.200 -0.026 0.000 0.999 401 S CB -0.170 63.002 63.200 -0.046 0.000 0.844 401 S HN 0.477 nan 8.310 nan 0.000 0.459 402 E N 0.947 121.129 120.200 -0.031 0.000 2.150 402 E HA -0.057 4.246 4.350 -0.078 0.000 0.193 402 E C 2.287 178.895 176.600 0.014 0.000 0.985 402 E CA 0.869 57.261 56.400 -0.014 0.000 0.814 402 E CB -0.198 29.484 29.700 -0.030 0.000 0.752 402 E HN 0.502 nan 8.360 nan 0.000 0.466 403 A N 1.140 123.978 122.820 0.031 0.000 1.898 403 A HA -0.157 4.116 4.320 -0.078 0.000 0.216 403 A C 2.157 179.801 177.584 0.100 0.000 1.181 403 A CA 0.995 53.077 52.037 0.074 0.000 0.620 403 A CB -0.499 18.572 19.000 0.118 0.000 0.819 403 A HN 0.128 nan 8.150 nan 0.000 0.442 404 I N -0.211 120.427 120.570 0.113 0.000 2.226 404 I HA -0.267 3.856 4.170 -0.078 0.000 0.245 404 I C 2.917 179.080 176.117 0.077 0.000 1.100 404 I CA 1.013 62.387 61.300 0.124 0.000 1.374 404 I CB -0.241 37.825 38.000 0.111 0.000 1.057 404 I HN 0.353 nan 8.210 nan 0.000 0.413 405 A N 0.049 122.897 122.820 0.047 0.000 1.972 405 A HA -0.167 4.106 4.320 -0.078 0.000 0.219 405 A C 2.340 179.943 177.584 0.031 0.000 1.169 405 A CA 1.991 54.047 52.037 0.031 0.000 0.635 405 A CB -0.575 18.434 19.000 0.016 0.000 0.810 405 A HN 0.436 nan 8.150 nan 0.000 0.446 406 S N -1.503 114.216 115.700 0.033 0.000 2.561 406 S HA 0.330 4.753 4.470 -0.078 0.000 0.225 406 S C 1.491 176.110 174.600 0.033 0.000 0.977 406 S CA 0.848 59.061 58.200 0.023 0.000 0.926 406 S CB -0.028 63.178 63.200 0.010 0.000 0.769 406 S HN 1.658 nan 8.310 nan 0.000 0.533 407 G N 1.452 110.286 108.800 0.055 0.000 2.176 407 G HA2 -0.216 3.697 3.960 -0.078 0.000 0.253 407 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.253 407 G C -0.355 174.599 174.900 0.091 0.000 0.979 407 G CA 0.144 45.285 45.100 0.069 0.000 0.641 407 G HN 0.526 nan 8.290 nan 0.000 0.530 408 D N -0.269 120.185 120.400 0.090 0.000 2.575 408 D HA 0.371 4.964 4.640 -0.078 0.000 0.250 408 D C 1.478 177.846 176.300 0.113 0.000 1.279 408 D CA -0.489 53.563 54.000 0.087 0.000 0.925 408 D CB 0.045 40.844 40.800 -0.002 0.000 1.261 408 D HN 0.225 nan 8.370 nan 0.000 0.567 409 W N 4.735 126.090 121.300 0.091 0.000 2.392 409 W HA -0.078 4.532 4.660 -0.083 0.000 0.279 409 W C 0.687 177.332 176.519 0.211 0.000 1.225 409 W CA 0.287 57.708 57.345 0.127 0.000 1.233 409 W CB -0.588 28.941 29.460 0.116 0.000 1.122 409 W HN 0.328 nan 8.180 nan 0.000 0.561 410 R N 0.626 120.663 120.500 -0.771 0.000 2.235 410 R HA -0.065 4.228 4.340 -0.078 0.000 0.213 410 R C 2.248 178.477 176.300 -0.118 0.000 1.059 410 R CA 0.829 56.515 56.100 -0.691 0.000 0.997 410 R CB -0.548 29.260 30.300 -0.819 0.000 0.884 410 R HN 0.083 nan 8.270 nan 0.000 0.462 411 L N 0.282 121.481 121.223 -0.040 0.000 2.079 411 L HA -0.170 4.123 4.340 -0.078 0.000 0.210 411 L C 1.874 178.816 176.870 0.120 0.000 1.081 411 L CA 1.551 56.406 54.840 0.025 0.000 0.752 411 L CB -0.515 41.559 42.059 0.024 0.000 0.896 411 L HN 0.082 nan 8.230 nan 0.000 0.433 412 F N -0.655 119.292 119.950 -0.005 0.000 2.102 412 F HA -0.259 4.224 4.527 -0.074 0.000 0.298 412 F C 1.996 177.857 175.800 0.102 0.000 1.105 412 F CA 1.620 59.612 58.000 -0.014 0.000 1.239 412 F CB -0.532 38.314 39.000 -0.257 0.000 0.991 412 F HN 0.088 nan 8.300 nan 0.000 0.474 413 F N -0.311 119.748 119.950 0.181 0.000 2.163 413 F HA -0.099 4.386 4.527 -0.070 0.000 0.297 413 F C 2.189 177.916 175.800 -0.122 0.000 1.094 413 F CA 0.989 59.002 58.000 0.023 0.000 1.290 413 F CB -1.272 37.777 39.000 0.081 0.000 1.017 413 F HN 0.045 nan 8.300 nan 0.000 0.483 414 L N 0.214 121.475 121.223 0.062 0.000 2.083 414 L HA -0.182 4.111 4.340 -0.078 0.000 0.209 414 L C 2.328 179.153 176.870 -0.075 0.000 1.083 414 L CA 1.776 56.595 54.840 -0.036 0.000 0.752 414 L CB -0.843 41.183 42.059 -0.055 0.000 0.899 414 L HN 0.097 nan 8.230 nan 0.000 0.433 415 Q N -0.323 119.456 119.800 -0.034 0.000 2.124 415 Q HA -0.254 4.039 4.340 -0.078 0.000 0.202 415 Q C 2.368 178.243 176.000 -0.208 0.000 0.977 415 Q CA 1.826 57.608 55.803 -0.035 0.000 0.850 415 Q CB -0.428 28.415 28.738 0.176 0.000 0.901 415 Q HN 0.603 nan 8.270 nan 0.000 0.429 416 R N 0.873 121.218 120.500 -0.258 0.000 2.081 416 R HA -0.147 4.146 4.340 -0.078 0.000 0.235 416 R C 1.445 177.484 176.300 -0.436 0.000 1.131 416 R CA 1.595 57.393 56.100 -0.504 0.000 0.960 416 R CB 0.021 29.657 30.300 -1.107 0.000 0.856 416 R HN 0.093 nan 8.270 nan 0.000 0.436 417 D N 0.197 120.406 120.400 -0.319 0.000 2.144 417 D HA -0.123 4.470 4.640 -0.078 0.000 0.199 417 D C 2.017 178.182 176.300 -0.224 0.000 0.984 417 D CA 1.117 54.973 54.000 -0.239 0.000 0.834 417 D CB -0.062 40.639 40.800 -0.166 0.000 0.955 417 D HN 0.300 nan 8.370 nan 0.000 0.465 418 R N 0.181 120.545 120.500 -0.226 0.000 2.096 418 R HA -0.060 4.233 4.340 -0.078 0.000 0.235 418 R C 2.403 178.530 176.300 -0.289 0.000 1.127 418 R CA 0.555 56.526 56.100 -0.214 0.000 0.968 418 R CB -0.300 29.899 30.300 -0.168 0.000 0.861 418 R HN 0.064 nan 8.270 nan 0.000 0.440 419 V N 0.916 120.562 119.914 -0.447 0.000 2.343 419 V HA -0.252 3.821 4.120 -0.078 0.000 0.247 419 V C 2.238 178.125 176.094 -0.343 0.000 1.051 419 V CA 1.765 63.740 62.300 -0.542 0.000 1.036 419 V CB -0.426 30.803 31.823 -0.991 0.000 0.654 419 V HN 0.279 nan 8.190 nan 0.000 0.451 420 R N 0.074 120.398 120.500 -0.294 0.000 2.081 420 R HA -0.136 4.157 4.340 -0.078 0.000 0.235 420 R C 1.829 178.032 176.300 -0.162 0.000 1.131 420 R CA 1.681 57.659 56.100 -0.203 0.000 0.960 420 R CB -0.304 29.881 30.300 -0.191 0.000 0.856 420 R HN 0.505 nan 8.270 nan 0.000 0.436 421 D N 0.278 120.581 120.400 -0.163 0.000 2.355 421 D HA 0.064 4.656 4.640 -0.078 0.000 0.218 421 D C 0.110 176.343 176.300 -0.112 0.000 1.004 421 D CA 0.311 54.238 54.000 -0.122 0.000 0.880 421 D CB 0.012 40.747 40.800 -0.108 0.000 0.911 421 D HN 0.188 nan 8.370 nan 0.000 0.528 422 A N 0.780 123.516 122.820 -0.139 0.000 2.498 422 A HA 0.215 4.487 4.320 -0.078 0.000 0.239 422 A C 0.448 177.978 177.584 -0.090 0.000 1.068 422 A CA 0.200 52.165 52.037 -0.120 0.000 0.766 422 A CB 0.339 19.246 19.000 -0.156 0.000 1.003 422 A HN -0.061 nan 8.150 nan 0.000 0.497 423 K N 1.092 121.453 120.400 -0.064 0.000 2.208 423 K HA 0.411 4.683 4.320 -0.078 0.000 0.247 423 K C 0.890 177.473 176.600 -0.029 0.000 0.953 423 K CA -0.759 55.502 56.287 -0.043 0.000 0.837 423 K CB 1.563 34.044 32.500 -0.030 0.000 1.131 423 K HN 0.534 nan 8.250 nan 0.000 0.431 424 L N 2.793 124.008 121.223 -0.014 0.000 2.046 424 L HA -0.200 4.093 4.340 -0.078 0.000 0.208 424 L C 1.937 178.830 176.870 0.039 0.000 1.077 424 L CA 2.917 57.765 54.840 0.013 0.000 0.747 424 L CB -0.751 41.323 42.059 0.024 0.000 0.896 424 L HN 0.954 nan 8.230 nan 0.000 0.432 425 D N -1.511 118.903 120.400 0.023 0.000 2.178 425 D HA -0.227 4.366 4.640 -0.078 0.000 0.201 425 D C 1.718 178.035 176.300 0.029 0.000 0.980 425 D CA 1.411 55.427 54.000 0.026 0.000 0.842 425 D CB -0.583 40.224 40.800 0.012 0.000 0.948 425 D HN 0.527 nan 8.370 nan 0.000 0.472 426 D N 0.009 120.417 120.400 0.014 0.000 2.097 426 D HA -0.089 4.503 4.640 -0.078 0.000 0.197 426 D C 2.503 178.820 176.300 0.027 0.000 0.984 426 D CA 1.181 55.189 54.000 0.013 0.000 0.826 426 D CB -0.354 40.440 40.800 -0.011 0.000 0.973 426 D HN 0.387 nan 8.370 nan 0.000 0.460 427 V N 0.906 120.833 119.914 0.020 0.000 2.295 427 V HA -0.263 3.810 4.120 -0.078 0.000 0.246 427 V C 2.550 178.738 176.094 0.156 0.000 1.049 427 V CA 1.724 64.045 62.300 0.036 0.000 1.024 427 V CB -0.586 31.219 31.823 -0.031 0.000 0.648 427 V HN 0.126 nan 8.190 nan 0.000 0.447 428 Q N 0.862 120.776 119.800 0.190 0.000 2.050 428 Q HA -0.232 4.060 4.340 -0.078 0.000 0.202 428 Q C 2.324 178.378 176.000 0.091 0.000 0.980 428 Q CA 2.214 58.135 55.803 0.196 0.000 0.840 428 Q CB -0.459 28.348 28.738 0.115 0.000 0.898 428 Q HN 0.568 nan 8.270 nan 0.000 0.424 429 R N -0.669 119.870 120.500 0.066 0.000 2.081 429 R HA -0.104 4.189 4.340 -0.078 0.000 0.235 429 R C 2.051 178.398 176.300 0.079 0.000 1.131 429 R CA 1.424 57.553 56.100 0.049 0.000 0.960 429 R CB -0.491 29.831 30.300 0.038 0.000 0.856 429 R HN 0.355 nan 8.270 nan 0.000 0.436 430 A N 0.658 123.542 122.820 0.106 0.000 1.898 430 A HA -0.048 4.225 4.320 -0.078 0.000 0.216 430 A C 2.354 180.054 177.584 0.194 0.000 1.181 430 A CA 1.507 53.645 52.037 0.168 0.000 0.620 430 A CB -0.731 18.335 19.000 0.110 0.000 0.819 430 A HN 0.542 nan 8.150 nan 0.000 0.442 431 A N -0.513 122.396 122.820 0.149 0.000 1.877 431 A HA -0.035 4.238 4.320 -0.078 0.000 0.216 431 A C 2.207 179.829 177.584 0.063 0.000 1.186 431 A CA 1.829 53.948 52.037 0.136 0.000 0.620 431 A CB -1.011 18.138 19.000 0.247 0.000 0.822 431 A HN 0.405 nan 8.150 nan 0.000 0.443 432 V N -0.170 119.758 119.914 0.024 0.000 2.490 432 V HA -0.241 3.832 4.120 -0.078 0.000 0.250 432 V C 2.994 179.077 176.094 -0.020 0.000 1.061 432 V CA 1.857 64.141 62.300 -0.027 0.000 1.064 432 V CB -1.087 30.707 31.823 -0.048 0.000 0.670 432 V HN 0.628 nan 8.190 nan 0.000 0.461 433 A N -1.340 121.483 122.820 0.005 0.000 1.930 433 A HA -0.172 4.101 4.320 -0.078 0.000 0.217 433 A C 1.977 179.441 177.584 -0.201 0.000 1.175 433 A CA 1.699 53.675 52.037 -0.102 0.000 0.627 433 A CB -0.511 18.405 19.000 -0.140 0.000 0.815 433 A HN 0.604 nan 8.150 nan 0.000 0.443 434 Y N -0.887 119.417 120.300 0.008 0.000 2.509 434 Y HA 0.323 4.828 4.550 -0.076 0.000 0.270 434 Y C 0.632 176.529 175.900 -0.006 0.000 1.103 434 Y CA -0.032 58.090 58.100 0.036 0.000 1.278 434 Y CB 0.236 38.726 38.460 0.050 0.000 1.087 434 Y HN 0.024 nan 8.280 nan 0.000 0.542 435 L N 1.636 122.849 121.223 -0.017 0.000 2.387 435 L HA 0.302 4.595 4.340 -0.078 0.000 0.267 435 L C -0.731 176.087 176.870 -0.087 0.000 1.197 435 L CA -0.141 54.511 54.840 -0.314 0.000 1.070 435 L CB -0.133 41.692 42.059 -0.389 0.000 1.349 435 L HN -0.087 nan 8.230 nan 0.000 0.422 436 V N 2.398 122.397 119.914 0.142 0.000 2.932 436 V HA 0.250 4.323 4.120 -0.078 0.000 0.307 436 V C 0.901 177.134 176.094 0.232 0.000 1.147 436 V CA -0.606 61.779 62.300 0.142 0.000 0.951 436 V CB 2.909 34.766 31.823 0.056 0.000 1.031 436 V HN 0.677 nan 8.190 nan 0.000 0.426 437 R N 1.620 122.203 120.500 0.138 0.000 2.152 437 R HA -0.097 4.196 4.340 -0.078 0.000 0.232 437 R C 1.773 178.113 176.300 0.067 0.000 1.117 437 R CA 2.092 58.251 56.100 0.099 0.000 0.981 437 R CB 0.032 30.364 30.300 0.053 0.000 0.870 437 R HN 0.857 nan 8.270 nan 0.000 0.451 438 S N 0.612 116.348 115.700 0.061 0.000 2.399 438 S HA -0.126 4.297 4.470 -0.078 0.000 0.231 438 S C 1.461 176.093 174.600 0.054 0.000 1.022 438 S CA 1.411 59.635 58.200 0.038 0.000 0.983 438 S CB -0.279 62.933 63.200 0.020 0.000 0.803 438 S HN 0.384 nan 8.310 nan 0.000 0.480 439 N N 0.956 119.727 118.700 0.117 0.000 2.280 439 N HA 0.104 4.797 4.740 -0.078 0.000 0.192 439 N C 0.236 175.810 175.510 0.108 0.000 1.109 439 N CA -0.118 53.037 53.050 0.175 0.000 0.855 439 N CB 0.046 38.716 38.487 0.305 0.000 0.974 439 N HN 0.253 nan 8.380 nan 0.000 0.482 440 R N 0.401 120.889 120.500 -0.020 0.000 2.340 440 R HA 0.212 4.505 4.340 -0.078 0.000 0.300 440 R C -0.819 175.369 176.300 -0.187 0.000 1.069 440 R CA 0.304 56.217 56.100 -0.312 0.000 0.984 440 R CB 0.400 30.565 30.300 -0.224 0.000 1.003 440 R HN 0.007 nan 8.270 nan 0.000 0.459 441 T N 3.630 118.043 114.554 -0.235 0.000 2.856 441 T HA 0.305 4.608 4.350 -0.078 0.000 0.283 441 T C -0.883 173.748 174.700 -0.114 0.000 1.008 441 T CA -0.698 61.341 62.100 -0.102 0.000 0.997 441 T CB 1.793 70.650 68.868 -0.018 0.000 0.992 441 T HN 0.519 nan 8.240 nan 0.000 0.454 442 E N 0.589 120.756 120.200 -0.055 0.000 2.187 442 E HA 0.587 4.890 4.350 -0.078 0.000 0.268 442 E C -0.482 176.117 176.600 -0.002 0.000 0.896 442 E CA -0.874 55.505 56.400 -0.035 0.000 0.766 442 E CB 1.967 31.652 29.700 -0.025 0.000 1.142 442 E HN 0.743 nan 8.360 nan 0.000 0.408 443 G N 2.466 111.274 108.800 0.014 0.000 2.513 443 G HA2 0.562 4.475 3.960 -0.078 0.000 0.317 443 G HA3 0.562 4.475 3.960 -0.078 0.000 0.317 443 G C -0.764 174.174 174.900 0.063 0.000 1.277 443 G CA -0.639 44.488 45.100 0.045 0.000 0.955 443 G HN 0.348 nan 8.290 nan 0.000 0.484 444 R N 0.983 121.529 120.500 0.077 0.000 2.451 444 R HA 0.237 4.530 4.340 -0.078 0.000 0.307 444 R C -1.688 174.703 176.300 0.152 0.000 0.965 444 R CA -0.879 55.273 56.100 0.088 0.000 0.865 444 R CB 2.339 32.667 30.300 0.046 0.000 1.174 444 R HN 0.583 nan 8.270 nan 0.000 0.455 445 Y N 4.815 125.141 120.300 0.043 0.000 2.385 445 Y HA 0.466 4.971 4.550 -0.075 0.000 0.341 445 Y C -1.000 174.921 175.900 0.036 0.000 0.965 445 Y CA -1.298 56.827 58.100 0.043 0.000 1.180 445 Y CB 0.561 39.055 38.460 0.057 0.000 1.139 445 Y HN 0.500 nan 8.280 nan 0.000 0.502 446 I N 9.593 130.037 120.570 -0.210 0.000 2.382 446 I HA 0.386 4.508 4.170 -0.078 0.000 0.286 446 I C -2.237 173.667 176.117 -0.355 0.000 1.002 446 I CA -2.044 59.069 61.300 -0.312 0.000 1.135 446 I CB 1.591 39.524 38.000 -0.110 0.000 1.288 446 I HN 0.542 nan 8.210 nan 0.000 0.448 447 P HA 0.134 nan 4.420 nan 0.000 0.271 447 P C -0.527 176.719 177.300 -0.090 0.000 1.216 447 P CA -0.341 62.621 63.100 -0.230 0.000 0.776 447 P CB 0.417 31.993 31.700 -0.206 0.000 0.881 448 T N 0.097 114.640 114.554 -0.018 0.000 2.901 448 T HA 0.153 4.456 4.350 -0.078 0.000 0.301 448 T C 0.196 174.889 174.700 -0.011 0.000 1.012 448 T CA -0.709 61.387 62.100 -0.007 0.000 1.135 448 T CB 0.298 69.176 68.868 0.016 0.000 0.936 448 T HN 0.312 nan 8.240 nan 0.000 0.539 449 E N 2.013 122.205 120.200 -0.013 0.000 2.344 449 E HA 0.134 4.437 4.350 -0.078 0.000 0.270 449 E C 0.028 176.627 176.600 -0.003 0.000 1.021 449 E CA -0.377 56.016 56.400 -0.012 0.000 0.887 449 E CB 0.791 30.483 29.700 -0.013 0.000 0.997 449 E HN 0.491 nan 8.360 nan 0.000 0.429 450 K N 3.690 124.089 120.400 -0.001 0.000 2.355 450 K HA 0.128 4.400 4.320 -0.078 0.000 0.270 450 K C -2.103 174.497 176.600 0.001 0.000 1.003 450 K CA -1.234 55.055 56.287 0.002 0.000 0.957 450 K CB 0.157 32.659 32.500 0.004 0.000 0.939 450 K HN 0.307 nan 8.250 nan 0.000 0.482 451 P HA -0.011 nan 4.420 nan 0.000 0.268 451 P C -0.766 176.534 177.300 0.001 0.000 1.205 451 P CA -0.026 63.075 63.100 0.002 0.000 0.771 451 P CB 0.416 32.118 31.700 0.003 0.000 0.858 452 Q N 2.894 122.694 119.800 0.000 0.000 2.392 452 Q HA 0.206 4.498 4.340 -0.078 0.000 0.262 452 Q C 0.127 176.128 176.000 0.001 0.000 1.003 452 Q CA 0.390 56.193 55.803 -0.000 0.000 0.888 452 Q CB 0.066 28.803 28.738 -0.001 0.000 1.260 452 Q HN 0.499 nan 8.270 nan 0.000 0.435 453 R N 0.210 120.711 120.500 0.001 0.000 2.686 453 R HA 0.728 5.021 4.340 -0.078 0.000 0.286 453 R C -0.539 175.762 176.300 0.001 0.000 0.969 453 R CA -0.303 55.797 56.100 0.001 0.000 0.898 453 R CB 2.254 32.554 30.300 0.002 0.000 1.183 453 R HN 0.912 nan 8.270 nan 0.000 0.456 454 A N 2.828 125.649 122.820 0.001 0.000 2.407 454 A HA 0.301 4.574 4.320 -0.078 0.000 0.248 454 A C -1.532 176.053 177.584 0.001 0.000 1.082 454 A CA -0.896 51.141 52.037 0.001 0.000 0.785 454 A CB -0.090 18.911 19.000 0.001 0.000 1.020 454 A HN 0.690 nan 8.150 nan 0.000 0.489 455 P HA 0.271 nan 4.420 nan 0.000 0.263 455 P C -0.273 177.028 177.300 0.000 0.000 1.448 455 P CA 0.206 63.306 63.100 0.001 0.000 0.983 455 P CB 0.057 31.757 31.700 0.001 0.000 1.481 456 L N 0.000 121.223 121.223 0.000 0.000 2.949 456 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 456 L CA 0.000 54.840 54.840 0.000 0.000 0.813 456 L CB 0.000 42.059 42.059 0.000 0.000 0.961 456 L HN 0.000 nan 8.230 nan 0.000 0.502