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 3lmx_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 1.358 124.178 122.820 -0.000 0.000 2.386 302 A HA 0.563 4.883 4.320 -0.000 0.000 0.248 302 A C -0.071 177.518 177.584 0.009 0.000 1.082 302 A CA -0.122 51.918 52.037 0.005 0.000 0.789 302 A CB 0.224 19.227 19.000 0.005 0.000 1.025 302 A HN 0.492 nan 8.150 nan 0.000 0.490 303 Q N 0.016 119.823 119.800 0.012 0.000 2.348 303 Q HA 0.320 4.660 4.340 -0.000 0.000 0.271 303 Q C -1.450 174.561 176.000 0.019 0.000 1.067 303 Q CA -0.841 54.969 55.803 0.010 0.000 0.839 303 Q CB 2.050 30.789 28.738 0.002 0.000 1.354 303 Q HN 0.760 nan 8.270 nan 0.000 0.447 304 D N 1.547 121.956 120.400 0.016 0.000 2.402 304 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 304 D C -0.118 176.179 176.300 -0.004 0.000 1.226 304 D CA 0.112 54.123 54.000 0.018 0.000 0.918 304 D CB 0.152 40.963 40.800 0.019 0.000 1.043 304 D HN 0.552 nan 8.370 nan 0.000 0.506 305 N N 0.878 119.570 118.700 -0.014 0.000 2.116 305 N HA 0.058 4.798 4.740 -0.000 0.000 0.230 305 N C -1.112 174.341 175.510 -0.095 0.000 1.326 305 N CA -0.457 52.564 53.050 -0.048 0.000 0.867 305 N CB 0.412 38.876 38.487 -0.040 0.000 1.174 305 N HN 0.132 nan 8.380 nan 0.000 0.506 306 S N -0.814 114.820 115.700 -0.110 0.000 2.579 306 S HA 0.712 5.182 4.470 -0.000 0.000 0.272 306 S C -1.164 173.263 174.600 -0.287 0.000 1.141 306 S CA -0.994 57.057 58.200 -0.248 0.000 0.843 306 S CB 2.541 65.533 63.200 -0.346 0.000 1.122 306 S HN 0.055 nan 8.310 nan 0.000 0.468 307 R N 0.308 120.561 120.500 -0.410 0.000 2.803 307 R HA 0.613 4.953 4.340 -0.000 0.000 0.276 307 R C -1.736 174.274 176.300 -0.484 0.000 0.978 307 R CA -0.578 55.356 56.100 -0.277 0.000 0.939 307 R CB 1.243 31.454 30.300 -0.148 0.000 1.179 307 R HN 0.711 nan 8.270 nan 0.000 0.472 308 F N 0.381 120.351 119.950 0.034 0.000 2.482 308 F HA 0.290 4.816 4.527 -0.000 0.000 0.331 308 F C 0.550 176.376 175.800 0.044 0.000 1.115 308 F CA -1.083 56.948 58.000 0.051 0.000 0.955 308 F CB 1.574 40.599 39.000 0.041 0.000 1.136 308 F HN 0.032 nan 8.300 nan 0.000 0.452 309 V N 4.949 124.973 119.914 0.183 0.000 2.681 309 V HA -0.141 3.979 4.120 -0.000 0.000 0.306 309 V C 0.714 176.871 176.094 0.106 0.000 1.077 309 V CA -0.083 62.274 62.300 0.095 0.000 1.224 309 V CB -0.575 31.243 31.823 -0.008 0.000 0.879 309 V HN 0.354 nan 8.190 nan 0.000 0.494 310 I N 5.119 125.737 120.570 0.081 0.000 2.752 310 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 310 I C 1.147 177.310 176.117 0.075 0.000 1.188 310 I CA 0.346 61.693 61.300 0.078 0.000 1.427 310 I CB -0.219 37.819 38.000 0.063 0.000 1.365 310 I HN 0.665 nan 8.210 nan 0.000 0.585 311 R N 3.184 123.741 120.500 0.094 0.000 2.643 311 R HA 0.023 4.363 4.340 -0.000 0.000 0.270 311 R C -0.103 176.287 176.300 0.149 0.000 1.061 311 R CA -0.294 55.894 56.100 0.147 0.000 1.107 311 R CB 0.324 30.712 30.300 0.145 0.000 0.999 311 R HN 0.470 nan 8.270 nan 0.000 0.460 312 D N 1.783 122.298 120.400 0.191 0.000 2.428 312 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 312 D C 0.206 176.688 176.300 0.304 0.000 1.123 312 D CA -0.224 53.882 54.000 0.176 0.000 0.869 312 D CB 0.678 41.532 40.800 0.089 0.000 1.032 312 D HN 0.344 nan 8.370 nan 0.000 0.506 313 R N 2.644 123.282 120.500 0.230 0.000 2.319 313 R HA 0.146 4.486 4.340 -0.000 0.000 0.204 313 R C 0.784 177.200 176.300 0.193 0.000 0.954 313 R CA 0.000 56.237 56.100 0.229 0.000 1.066 313 R CB 0.323 30.703 30.300 0.134 0.000 0.991 313 R HN 0.331 nan 8.270 nan 0.000 0.486 314 N N -0.427 118.388 118.700 0.191 0.000 2.299 314 N HA -0.080 4.660 4.740 -0.000 0.000 0.187 314 N C 0.781 176.409 175.510 0.197 0.000 1.099 314 N CA 0.306 53.452 53.050 0.160 0.000 0.867 314 N CB 0.309 38.873 38.487 0.128 0.000 0.974 314 N HN 0.401 nan 8.380 nan 0.000 0.477 315 W N 1.985 123.293 121.300 0.014 0.000 2.539 315 W HA 0.016 4.676 4.660 -0.000 0.000 0.299 315 W C 0.495 176.963 176.519 -0.084 0.000 1.165 315 W CA 0.665 57.972 57.345 -0.063 0.000 1.400 315 W CB -0.265 29.111 29.460 -0.139 0.000 1.123 315 W HN -0.012 nan 8.180 nan 0.000 0.533 316 H N 1.787 120.962 119.070 0.175 0.000 2.913 316 H HA 0.016 4.572 4.556 -0.000 0.000 0.365 316 H C -1.780 173.554 175.328 0.010 0.000 1.155 316 H CA -0.368 55.719 56.048 0.065 0.000 1.417 316 H CB -0.524 29.309 29.762 0.118 0.000 1.386 316 H HN -0.084 nan 8.280 nan 0.000 0.614 317 P HA 0.009 nan 4.420 nan 0.000 0.266 317 P C -0.014 177.348 177.300 0.103 0.000 1.195 317 P CA 0.117 63.266 63.100 0.082 0.000 0.768 317 P CB 1.034 32.786 31.700 0.087 0.000 0.838 318 K N 1.431 121.878 120.400 0.079 0.000 2.149 318 K HA 0.244 4.564 4.320 -0.000 0.000 0.245 318 K C 1.625 178.264 176.600 0.066 0.000 1.024 318 K CA -0.232 56.098 56.287 0.071 0.000 0.899 318 K CB 0.279 32.813 32.500 0.056 0.000 1.038 318 K HN 0.395 nan 8.250 nan 0.000 0.496 319 A N 1.576 124.426 122.820 0.050 0.000 1.873 319 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 319 A C 0.690 178.292 177.584 0.029 0.000 1.186 319 A CA 1.037 53.097 52.037 0.038 0.000 0.616 319 A CB -0.184 18.830 19.000 0.023 0.000 0.823 319 A HN 0.447 nan 8.150 nan 0.000 0.442 320 L N 1.989 123.227 121.223 0.025 0.000 2.261 320 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 320 L C -0.144 176.745 176.870 0.033 0.000 1.059 320 L CA 0.826 55.676 54.840 0.016 0.000 0.816 320 L CB 0.657 42.721 42.059 0.010 0.000 1.191 320 L HN 0.273 nan 8.230 nan 0.000 0.431 321 T N 2.500 117.080 114.554 0.042 0.000 3.198 321 T HA 0.381 4.731 4.350 -0.000 0.000 0.352 321 T C -2.161 172.586 174.700 0.079 0.000 1.197 321 T CA -1.232 60.913 62.100 0.074 0.000 1.427 321 T CB 0.891 69.835 68.868 0.125 0.000 0.983 321 T HN 0.343 nan 8.240 nan 0.000 0.560 322 P HA -0.048 nan 4.420 nan 0.000 0.219 322 P C 1.040 178.369 177.300 0.049 0.000 1.146 322 P CA 0.886 64.002 63.100 0.026 0.000 0.808 322 P CB 0.131 31.838 31.700 0.012 0.000 0.779 323 D N -2.128 118.317 120.400 0.075 0.000 2.218 323 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 323 D C 0.531 176.932 176.300 0.169 0.000 0.976 323 D CA 0.924 54.974 54.000 0.084 0.000 0.853 323 D CB -0.653 40.192 40.800 0.075 0.000 0.939 323 D HN 0.212 nan 8.370 nan 0.000 0.481 324 Y N 2.420 122.760 120.300 0.068 0.000 2.627 324 Y HA 0.156 4.706 4.550 -0.000 0.000 0.347 324 Y C 1.072 177.024 175.900 0.087 0.000 1.099 324 Y CA -0.946 57.235 58.100 0.136 0.000 1.408 324 Y CB -0.312 38.248 38.460 0.167 0.000 1.247 324 Y HN -0.239 nan 8.280 nan 0.000 0.506 325 K N 1.584 122.048 120.400 0.107 0.000 2.044 325 K HA -0.166 4.153 4.320 -0.000 0.000 0.210 325 K C 1.686 178.199 176.600 -0.146 0.000 1.049 325 K CA 2.114 58.379 56.287 -0.036 0.000 0.927 325 K CB -0.040 32.440 32.500 -0.034 0.000 0.713 325 K HN 0.519 nan 8.250 nan 0.000 0.443 326 T N 0.817 115.229 114.554 -0.238 0.000 2.929 326 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 326 T C 1.953 176.433 174.700 -0.367 0.000 1.085 326 T CA 1.544 63.481 62.100 -0.271 0.000 1.125 326 T CB -0.226 68.530 68.868 -0.187 0.000 0.874 326 T HN 0.409 nan 8.240 nan 0.000 0.494 327 S N 0.916 116.293 115.700 -0.539 0.000 2.453 327 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 327 S C 1.974 176.485 174.600 -0.150 0.000 1.005 327 S CA 0.320 58.325 58.200 -0.325 0.000 0.949 327 S CB -0.668 62.373 63.200 -0.265 0.000 0.774 327 S HN 0.521 nan 8.310 nan 0.000 0.510 328 I N 2.036 122.532 120.570 -0.123 0.000 2.163 328 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 328 I C 2.833 178.916 176.117 -0.057 0.000 1.085 328 I CA 1.606 62.865 61.300 -0.068 0.000 1.347 328 I CB -0.445 37.524 38.000 -0.053 0.000 1.044 328 I HN 0.487 nan 8.210 nan 0.000 0.408 329 A N -0.034 122.747 122.820 -0.065 0.000 2.275 329 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 329 A C 1.655 179.212 177.584 -0.045 0.000 1.201 329 A CA 0.090 52.099 52.037 -0.046 0.000 0.843 329 A CB -0.130 18.846 19.000 -0.041 0.000 0.873 329 A HN 0.322 nan 8.150 nan 0.000 0.492 330 R N 0.631 121.095 120.500 -0.060 0.000 2.700 330 R HA 0.190 4.530 4.340 -0.000 0.000 0.377 330 R C -0.722 175.555 176.300 -0.037 0.000 1.130 330 R CA 0.253 56.324 56.100 -0.049 0.000 1.055 330 R CB 0.475 30.739 30.300 -0.061 0.000 1.387 330 R HN 0.426 nan 8.270 nan 0.000 0.580 331 S N 0.464 116.145 115.700 -0.031 0.000 2.502 331 S HA 0.547 5.017 4.470 -0.000 0.000 0.304 331 S C -2.529 172.066 174.600 -0.009 0.000 1.097 331 S CA -1.785 56.405 58.200 -0.016 0.000 1.045 331 S CB 2.035 65.226 63.200 -0.015 0.000 1.019 331 S HN -0.094 nan 8.310 nan 0.000 0.481 332 P HA 0.355 nan 4.420 nan 0.000 0.269 332 P C 0.382 177.683 177.300 0.002 0.000 1.209 332 P CA -0.613 62.487 63.100 -0.000 0.000 0.776 332 P CB 0.549 32.251 31.700 0.004 0.000 0.876 333 R N 0.239 120.740 120.500 0.001 0.000 2.265 333 R HA 0.113 4.453 4.340 -0.000 0.000 0.194 333 R C 0.495 176.798 176.300 0.006 0.000 0.931 333 R CA 0.489 56.591 56.100 0.003 0.000 1.032 333 R CB 0.110 30.410 30.300 0.001 0.000 0.980 333 R HN 0.582 nan 8.270 nan 0.000 0.497 334 Q N 0.449 120.253 119.800 0.006 0.000 2.259 334 Q HA 0.384 4.724 4.340 -0.000 0.000 0.246 334 Q C -0.234 175.772 176.000 0.010 0.000 0.920 334 Q CA -0.328 55.479 55.803 0.008 0.000 0.895 334 Q CB 1.178 29.920 28.738 0.007 0.000 1.220 334 Q HN 0.052 nan 8.270 nan 0.000 0.439 335 A N 2.469 125.297 122.820 0.012 0.000 2.531 335 A HA 0.152 4.472 4.320 -0.000 0.000 0.236 335 A C 0.222 177.814 177.584 0.014 0.000 1.062 335 A CA -0.263 51.783 52.037 0.015 0.000 0.760 335 A CB -0.089 18.921 19.000 0.016 0.000 0.995 335 A HN 0.685 nan 8.150 nan 0.000 0.501 336 L N 1.771 123.003 121.223 0.016 0.000 2.506 336 L HA 0.085 4.425 4.340 -0.000 0.000 0.281 336 L C 0.010 176.890 176.870 0.016 0.000 1.228 336 L CA -0.267 54.582 54.840 0.015 0.000 0.850 336 L CB 0.140 42.209 42.059 0.016 0.000 1.110 336 L HN 0.413 nan 8.230 nan 0.000 0.496 337 V N 2.455 122.378 119.914 0.015 0.000 2.385 337 V HA 0.107 4.227 4.120 -0.000 0.000 0.269 337 V C 0.397 176.502 176.094 0.018 0.000 1.043 337 V CA -0.258 62.051 62.300 0.016 0.000 0.906 337 V CB 1.253 33.084 31.823 0.014 0.000 0.995 337 V HN 0.790 nan 8.190 nan 0.000 0.467 338 S N 6.740 122.453 115.700 0.021 0.000 2.528 338 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 338 S C -0.076 174.539 174.600 0.025 0.000 1.297 338 S CA -0.277 57.938 58.200 0.025 0.000 1.052 338 S CB 0.291 63.508 63.200 0.028 0.000 0.917 338 S HN 0.666 nan 8.310 nan 0.000 0.492 339 I N 0.715 121.301 120.570 0.027 0.000 2.689 339 I HA 0.669 4.839 4.170 -0.000 0.000 0.299 339 I C -2.412 173.726 176.117 0.034 0.000 1.059 339 I CA -2.650 58.666 61.300 0.028 0.000 1.055 339 I CB 1.359 39.373 38.000 0.024 0.000 1.243 339 I HN 0.344 nan 8.210 nan 0.000 0.425 340 P HA 0.169 nan 4.420 nan 0.000 0.272 340 P C -1.072 176.256 177.300 0.046 0.000 1.230 340 P CA -0.183 62.942 63.100 0.041 0.000 0.788 340 P CB 0.647 32.369 31.700 0.037 0.000 0.949 341 Q N 0.371 120.206 119.800 0.058 0.000 2.304 341 Q HA 0.356 4.696 4.340 -0.000 0.000 0.260 341 Q C 0.432 176.467 176.000 0.059 0.000 0.965 341 Q CA -0.055 55.791 55.803 0.072 0.000 0.898 341 Q CB 0.726 29.529 28.738 0.108 0.000 1.196 341 Q HN 0.613 nan 8.270 nan 0.000 0.402 342 S N 1.463 117.197 115.700 0.055 0.000 2.810 342 S HA 0.386 4.856 4.470 -0.000 0.000 0.315 342 S C 0.763 175.393 174.600 0.050 0.000 1.138 342 S CA -0.892 57.334 58.200 0.044 0.000 0.889 342 S CB 0.555 63.774 63.200 0.032 0.000 1.236 342 S HN 0.765 nan 8.310 nan 0.000 0.548 343 I N 1.274 121.867 120.570 0.039 0.000 2.315 343 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 343 I C 2.066 178.204 176.117 0.035 0.000 1.125 343 I CA 1.581 62.903 61.300 0.038 0.000 1.392 343 I CB -0.358 37.657 38.000 0.025 0.000 1.065 343 I HN 0.756 nan 8.210 nan 0.000 0.424 344 S N 0.377 116.094 115.700 0.028 0.000 2.382 344 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 344 S C 1.670 176.281 174.600 0.019 0.000 1.027 344 S CA 1.584 59.796 58.200 0.019 0.000 0.991 344 S CB -0.153 63.057 63.200 0.015 0.000 0.823 344 S HN 0.510 nan 8.310 nan 0.000 0.469 345 E N 0.194 120.412 120.200 0.030 0.000 2.276 345 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 345 E C 2.130 178.747 176.600 0.028 0.000 0.983 345 E CA 1.072 57.484 56.400 0.021 0.000 0.861 345 E CB -0.132 29.590 29.700 0.036 0.000 0.817 345 E HN 0.616 nan 8.360 nan 0.000 0.485 346 T N -1.929 112.685 114.554 0.100 0.000 3.107 346 T HA 0.095 4.445 4.350 -0.000 0.000 0.249 346 T C 0.865 175.678 174.700 0.189 0.000 1.096 346 T CA 0.247 62.489 62.100 0.237 0.000 1.012 346 T CB -0.292 68.748 68.868 0.286 0.000 0.977 346 T HN 0.116 nan 8.240 nan 0.000 0.527 347 T N -1.772 112.830 114.554 0.079 0.000 2.938 347 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 347 T C 0.093 174.796 174.700 0.004 0.000 1.028 347 T CA -0.450 61.680 62.100 0.051 0.000 1.005 347 T CB 1.831 70.718 68.868 0.031 0.000 1.157 347 T HN 0.584 nan 8.240 nan 0.000 0.550 348 G N 0.236 109.030 108.800 -0.010 0.000 2.451 348 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 348 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 348 G C -3.173 171.679 174.900 -0.081 0.000 1.427 348 G CA -1.085 43.994 45.100 -0.034 0.000 0.792 348 G HN 0.789 nan 8.290 nan 0.000 0.498 349 P HA 0.214 nan 4.420 nan 0.000 0.271 349 P C -0.961 176.078 177.300 -0.435 0.000 1.216 349 P CA -0.374 62.497 63.100 -0.382 0.000 0.776 349 P CB 1.076 32.403 31.700 -0.622 0.000 0.881 350 N N 2.085 120.540 118.700 -0.408 0.000 2.419 350 N HA 0.170 4.909 4.740 -0.000 0.000 0.277 350 N C -0.660 174.626 175.510 -0.374 0.000 1.006 350 N CA -0.490 52.405 53.050 -0.258 0.000 0.923 350 N CB 0.294 38.712 38.487 -0.115 0.000 1.140 350 N HN 0.169 nan 8.380 nan 0.000 0.488 351 F N 1.428 121.413 119.950 0.059 0.000 2.639 351 F HA 0.240 4.767 4.527 -0.000 0.000 0.300 351 F C 2.041 177.914 175.800 0.122 0.000 1.109 351 F CA -0.304 57.753 58.000 0.094 0.000 1.335 351 F CB 0.198 39.288 39.000 0.151 0.000 1.014 351 F HN 0.432 nan 8.300 nan 0.000 0.537 352 S N -0.595 115.162 115.700 0.094 0.000 2.392 352 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 352 S C 1.259 175.818 174.600 -0.067 0.000 1.041 352 S CA 1.730 59.891 58.200 -0.066 0.000 1.026 352 S CB -0.502 62.487 63.200 -0.350 0.000 0.845 352 S HN 0.587 nan 8.310 nan 0.000 0.465 353 H N -0.597 118.573 119.070 0.166 0.000 2.520 353 H HA 0.373 4.929 4.556 -0.000 0.000 0.284 353 H C -0.043 175.346 175.328 0.100 0.000 1.037 353 H CA -0.649 55.471 56.048 0.120 0.000 1.168 353 H CB 0.130 29.930 29.762 0.064 0.000 1.497 353 H HN 0.157 nan 8.280 nan 0.000 0.547 354 L N 1.416 122.753 121.223 0.189 0.000 2.426 354 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 354 L C 0.841 177.637 176.870 -0.123 0.000 1.169 354 L CA -0.056 54.774 54.840 -0.016 0.000 0.836 354 L CB 0.700 42.674 42.059 -0.142 0.000 1.112 354 L HN 0.157 nan 8.230 nan 0.000 0.465 355 G N 4.725 113.440 108.800 -0.142 0.000 2.391 355 G HA2 0.349 4.309 3.960 -0.000 0.000 0.305 355 G HA3 0.349 4.309 3.960 -0.000 0.000 0.305 355 G C -0.802 174.013 174.900 -0.142 0.000 1.072 355 G CA -0.381 44.687 45.100 -0.053 0.000 1.016 355 G HN 0.458 nan 8.290 nan 0.000 0.418 356 F N 2.124 122.100 119.950 0.044 0.000 2.411 356 F HA 0.436 4.963 4.527 -0.000 0.000 0.350 356 F C 1.348 177.164 175.800 0.028 0.000 1.114 356 F CA -0.407 57.616 58.000 0.039 0.000 1.135 356 F CB 1.506 40.526 39.000 0.034 0.000 1.120 356 F HN 0.541 nan 8.300 nan 0.000 0.495 357 G N 1.259 110.168 108.800 0.181 0.000 2.664 357 G HA2 0.314 4.274 3.960 -0.000 0.000 0.242 357 G HA3 0.314 4.274 3.960 -0.000 0.000 0.242 357 G C 0.875 175.831 174.900 0.092 0.000 1.225 357 G CA -0.093 45.071 45.100 0.107 0.000 0.849 357 G HN 0.901 nan 8.290 nan 0.000 0.581 358 A N 0.033 122.822 122.820 -0.052 0.000 1.972 358 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 358 A C 1.570 179.081 177.584 -0.121 0.000 1.169 358 A CA 1.359 53.295 52.037 -0.169 0.000 0.635 358 A CB -0.328 18.446 19.000 -0.376 0.000 0.810 358 A HN 0.681 nan 8.150 nan 0.000 0.446 359 H N -0.975 118.214 119.070 0.198 0.000 2.486 359 H HA 0.142 4.698 4.556 -0.000 0.000 0.284 359 H C 0.219 175.676 175.328 0.214 0.000 1.103 359 H CA -0.013 56.139 56.048 0.175 0.000 1.089 359 H CB 0.041 29.852 29.762 0.082 0.000 1.603 359 H HN 0.397 nan 8.280 nan 0.000 0.557 360 D N 0.540 121.168 120.400 0.380 0.000 2.178 360 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 360 D C 2.003 178.556 176.300 0.423 0.000 0.980 360 D CA 1.167 55.379 54.000 0.353 0.000 0.842 360 D CB -0.026 41.004 40.800 0.384 0.000 0.948 360 D HN 0.641 nan 8.370 nan 0.000 0.472 361 H N -1.284 117.956 119.070 0.284 0.000 2.526 361 H HA 0.168 4.724 4.556 -0.000 0.000 0.274 361 H C -0.524 175.034 175.328 0.384 0.000 0.999 361 H CA 0.033 56.323 56.048 0.404 0.000 1.157 361 H CB 0.042 29.902 29.762 0.163 0.000 1.407 361 H HN -0.085 nan 8.280 nan 0.000 0.568 362 D N 1.071 121.404 120.400 -0.111 0.000 2.420 362 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 362 D C 0.389 176.695 176.300 0.010 0.000 1.185 362 D CA -0.622 53.288 54.000 -0.149 0.000 0.904 362 D CB 0.923 41.544 40.800 -0.297 0.000 1.102 362 D HN 0.029 nan 8.370 nan 0.000 0.534 363 L N 3.198 124.454 121.223 0.054 0.000 2.552 363 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 363 L C 2.076 179.006 176.870 0.100 0.000 1.146 363 L CA 0.641 55.496 54.840 0.026 0.000 0.858 363 L CB -0.239 41.829 42.059 0.016 0.000 0.969 363 L HN 0.535 nan 8.230 nan 0.000 0.451 364 L N -1.514 119.766 121.223 0.095 0.000 2.313 364 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 364 L C 1.622 178.507 176.870 0.024 0.000 1.119 364 L CA 0.885 55.780 54.840 0.093 0.000 0.809 364 L CB -0.036 42.059 42.059 0.059 0.000 0.933 364 L HN 0.306 nan 8.230 nan 0.000 0.449 365 L N -0.899 120.295 121.223 -0.049 0.000 2.993 365 L HA 0.081 4.421 4.340 -0.000 0.000 0.264 365 L C 1.452 178.241 176.870 -0.136 0.000 1.154 365 L CA -0.024 54.710 54.840 -0.178 0.000 0.972 365 L CB 0.060 41.842 42.059 -0.461 0.000 1.373 365 L HN 0.253 nan 8.230 nan 0.000 0.564 366 N N -0.075 118.622 118.700 -0.006 0.000 2.461 366 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 366 N C 0.408 175.989 175.510 0.117 0.000 1.134 366 N CA 0.561 53.658 53.050 0.078 0.000 0.878 366 N CB -0.023 38.541 38.487 0.129 0.000 0.972 366 N HN 0.208 nan 8.380 nan 0.000 0.456 367 F N 0.563 120.468 119.950 -0.075 0.000 2.623 367 F HA 0.377 4.904 4.527 -0.000 0.000 0.361 367 F C -0.305 175.473 175.800 -0.035 0.000 1.469 367 F CA -1.156 56.804 58.000 -0.067 0.000 1.126 367 F CB -0.020 38.909 39.000 -0.119 0.000 1.221 367 F HN -0.127 nan 8.300 nan 0.000 0.536 368 N N 1.490 120.142 118.700 -0.081 0.000 2.405 368 N HA 0.063 4.802 4.740 -0.000 0.000 0.260 368 N C -0.435 175.007 175.510 -0.113 0.000 1.152 368 N CA 0.398 53.412 53.050 -0.059 0.000 0.948 368 N CB 0.294 38.742 38.487 -0.065 0.000 1.111 368 N HN 0.373 nan 8.380 nan 0.000 0.485 369 N N 1.988 120.653 118.700 -0.057 0.000 2.401 369 N HA 0.306 5.046 4.740 -0.000 0.000 0.264 369 N C 0.380 175.880 175.510 -0.017 0.000 1.238 369 N CA 0.092 53.107 53.050 -0.059 0.000 0.889 369 N CB 0.767 39.229 38.487 -0.042 0.000 1.196 369 N HN 0.725 nan 8.380 nan 0.000 0.511 370 G N -1.253 107.538 108.800 -0.014 0.000 2.148 370 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.203 370 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.203 370 G C 0.243 175.147 174.900 0.007 0.000 0.993 370 G CA -0.351 44.746 45.100 -0.005 0.000 0.661 370 G HN 0.658 nan 8.290 nan 0.000 0.518 371 G N -1.259 107.551 108.800 0.016 0.000 2.663 371 G HA2 0.661 4.621 3.960 -0.000 0.000 0.299 371 G HA3 0.661 4.621 3.960 -0.000 0.000 0.299 371 G C -0.866 174.054 174.900 0.033 0.000 1.372 371 G CA -0.894 44.220 45.100 0.022 0.000 0.781 371 G HN 0.656 nan 8.290 nan 0.000 0.491 372 L N 1.918 123.160 121.223 0.032 0.000 2.375 372 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 372 L C -1.660 175.244 176.870 0.057 0.000 1.107 372 L CA -1.662 53.203 54.840 0.042 0.000 0.806 372 L CB 1.748 43.822 42.059 0.025 0.000 1.146 372 L HN 0.298 nan 8.230 nan 0.000 0.447 373 P HA 0.148 nan 4.420 nan 0.000 0.272 373 P C -0.509 176.786 177.300 -0.008 0.000 1.223 373 P CA -0.070 63.075 63.100 0.075 0.000 0.784 373 P CB 0.816 32.617 31.700 0.168 0.000 0.923 374 I N 0.827 121.370 120.570 -0.045 0.000 2.581 374 I HA 0.531 4.701 4.170 -0.000 0.000 0.288 374 I C 1.198 177.237 176.117 -0.129 0.000 1.047 374 I CA 0.826 62.085 61.300 -0.067 0.000 1.374 374 I CB 0.533 38.501 38.000 -0.053 0.000 1.423 374 I HN 0.678 nan 8.210 nan 0.000 0.549 375 G N 4.431 113.167 108.800 -0.108 0.000 2.353 375 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.615 375 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.615 375 G C -1.214 173.623 174.900 -0.106 0.000 1.280 375 G CA -0.961 44.058 45.100 -0.136 0.000 1.000 375 G HN 0.581 nan 8.290 nan 0.000 0.516 376 E N 0.697 120.828 120.200 -0.115 0.000 2.180 376 E HA 0.391 4.741 4.350 -0.000 0.000 0.283 376 E C 0.436 177.010 176.600 -0.044 0.000 1.061 376 E CA -0.278 56.080 56.400 -0.070 0.000 0.861 376 E CB 0.799 30.453 29.700 -0.077 0.000 1.056 376 E HN 0.449 nan 8.360 nan 0.000 0.407 377 R N 3.343 123.839 120.500 -0.007 0.000 2.389 377 R HA 0.368 4.708 4.340 -0.000 0.000 0.295 377 R C 0.176 176.517 176.300 0.069 0.000 1.075 377 R CA 0.036 56.152 56.100 0.027 0.000 1.005 377 R CB 0.057 30.373 30.300 0.028 0.000 0.987 377 R HN 0.549 nan 8.270 nan 0.000 0.452 378 I N -0.900 119.734 120.570 0.107 0.000 2.752 378 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 378 I C -0.773 175.466 176.117 0.202 0.000 1.219 378 I CA -1.193 60.214 61.300 0.179 0.000 1.030 378 I CB 1.937 40.096 38.000 0.265 0.000 1.259 378 I HN 0.424 nan 8.210 nan 0.000 0.423 379 I N 5.009 125.704 120.570 0.208 0.000 2.365 379 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 379 I C -0.479 175.819 176.117 0.303 0.000 1.004 379 I CA -0.907 60.525 61.300 0.220 0.000 1.311 379 I CB 1.788 39.874 38.000 0.144 0.000 1.401 379 I HN 0.327 nan 8.210 nan 0.000 0.491 380 V N 6.398 126.533 119.914 0.369 0.000 2.334 380 V HA 0.733 4.853 4.120 -0.000 0.000 0.281 380 V C 0.134 176.456 176.094 0.381 0.000 1.016 380 V CA -0.325 62.244 62.300 0.449 0.000 0.832 380 V CB 1.064 33.228 31.823 0.568 0.000 0.999 380 V HN 0.856 nan 8.190 nan 0.000 0.439 381 A N 3.625 126.540 122.820 0.158 0.000 2.479 381 A HA 1.083 5.403 4.320 -0.000 0.000 0.296 381 A C 0.005 177.370 177.584 -0.364 0.000 1.121 381 A CA -0.072 51.817 52.037 -0.247 0.000 0.743 381 A CB 2.268 21.198 19.000 -0.118 0.000 1.323 381 A HN 1.406 nan 8.150 nan 0.000 0.415 382 G N -0.285 108.055 108.800 -0.767 0.000 2.340 382 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 382 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 382 G C -1.613 173.173 174.900 -0.190 0.000 1.291 382 G CA -0.743 44.194 45.100 -0.271 0.000 0.841 382 G HN 0.749 nan 8.290 nan 0.000 0.500 383 R N -0.656 119.794 120.500 -0.084 0.000 2.670 383 R HA 0.658 4.998 4.340 -0.000 0.000 0.289 383 R C -1.098 175.161 176.300 -0.068 0.000 0.965 383 R CA -0.593 55.357 56.100 -0.251 0.000 0.899 383 R CB 2.184 32.153 30.300 -0.551 0.000 1.173 383 R HN 0.365 nan 8.270 nan 0.000 0.456 384 V N 5.278 125.168 119.914 -0.040 0.000 2.350 384 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 384 V C 0.189 176.245 176.094 -0.063 0.000 1.028 384 V CA -0.521 61.764 62.300 -0.025 0.000 0.860 384 V CB 1.032 32.873 31.823 0.030 0.000 0.990 384 V HN 0.576 nan 8.190 nan 0.000 0.453 385 V N 1.603 121.481 119.914 -0.060 0.000 3.126 385 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 385 V C -0.540 175.551 176.094 -0.004 0.000 1.138 385 V CA -0.814 61.464 62.300 -0.037 0.000 1.034 385 V CB 2.252 34.043 31.823 -0.053 0.000 1.075 385 V HN 0.766 nan 8.190 nan 0.000 0.442 386 D N 0.352 120.770 120.400 0.030 0.000 2.529 386 D HA 0.281 4.921 4.640 -0.000 0.000 0.273 386 D C 0.698 176.994 176.300 -0.008 0.000 1.197 386 D CA -0.364 53.665 54.000 0.048 0.000 1.070 386 D CB 1.130 42.008 40.800 0.131 0.000 1.134 386 D HN 0.602 nan 8.370 nan 0.000 0.590 387 Q N -1.526 118.225 119.800 -0.082 0.000 2.369 387 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 387 Q C 0.953 176.788 176.000 -0.276 0.000 0.963 387 Q CA 0.863 56.534 55.803 -0.220 0.000 0.894 387 Q CB -0.192 28.347 28.738 -0.333 0.000 0.965 387 Q HN 0.498 nan 8.270 nan 0.000 0.475 388 Y N -0.731 119.557 120.300 -0.020 0.000 2.546 388 Y HA 0.108 4.658 4.550 -0.000 0.000 0.287 388 Y C 1.609 177.495 175.900 -0.024 0.000 1.158 388 Y CA 0.722 58.808 58.100 -0.023 0.000 1.307 388 Y CB 0.345 38.792 38.460 -0.021 0.000 1.036 388 Y HN 0.189 nan 8.280 nan 0.000 0.532 389 G N 0.350 109.197 108.800 0.077 0.000 2.141 389 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 389 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 389 G C 0.266 175.190 174.900 0.040 0.000 0.982 389 G CA -0.055 45.067 45.100 0.036 0.000 0.662 389 G HN 0.317 nan 8.290 nan 0.000 0.527 390 K N 1.124 121.567 120.400 0.071 0.000 2.234 390 K HA 0.475 4.795 4.320 -0.000 0.000 0.282 390 K C -2.209 174.402 176.600 0.020 0.000 1.039 390 K CA -2.010 54.306 56.287 0.048 0.000 0.928 390 K CB 1.084 33.626 32.500 0.069 0.000 1.039 390 K HN 0.020 nan 8.250 nan 0.000 0.470 391 P HA -0.031 nan 4.420 nan 0.000 0.269 391 P C -1.019 176.278 177.300 -0.004 0.000 1.209 391 P CA -0.318 62.760 63.100 -0.036 0.000 0.776 391 P CB 0.625 32.298 31.700 -0.045 0.000 0.876 392 V N 4.753 124.662 119.914 -0.008 0.000 2.240 392 V HA 0.245 4.365 4.120 -0.000 0.000 0.265 392 V C -1.934 174.176 176.094 0.027 0.000 1.073 392 V CA -1.742 60.575 62.300 0.027 0.000 0.857 392 V CB 0.588 32.439 31.823 0.047 0.000 1.114 392 V HN 0.560 nan 8.190 nan 0.000 0.469 393 P HA 0.249 nan 4.420 nan 0.000 0.277 393 P C -0.005 177.317 177.300 0.038 0.000 1.240 393 P CA -0.250 62.867 63.100 0.028 0.000 0.798 393 P CB 0.325 32.039 31.700 0.024 0.000 0.979 394 N N -2.593 116.126 118.700 0.031 0.000 2.727 394 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 394 N C -0.265 175.294 175.510 0.082 0.000 1.048 394 N CA 0.922 53.992 53.050 0.034 0.000 0.714 394 N CB -1.836 36.660 38.487 0.014 0.000 0.959 394 N HN 0.443 nan 8.380 nan 0.000 0.544 395 T N 0.058 114.667 114.554 0.092 0.000 2.925 395 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 395 T C -0.467 174.328 174.700 0.160 0.000 1.021 395 T CA -0.759 61.427 62.100 0.142 0.000 1.042 395 T CB 1.005 69.942 68.868 0.116 0.000 1.037 395 T HN 0.215 nan 8.240 nan 0.000 0.481 396 L N 5.432 126.787 121.223 0.220 0.000 2.278 396 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 396 L C -0.984 175.954 176.870 0.113 0.000 1.072 396 L CA 0.024 54.955 54.840 0.152 0.000 0.819 396 L CB 0.461 42.507 42.059 -0.022 0.000 1.176 396 L HN 0.361 nan 8.230 nan 0.000 0.435 397 V N 5.256 125.247 119.914 0.127 0.000 2.417 397 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 397 V C -0.172 176.056 176.094 0.224 0.000 1.024 397 V CA -0.704 61.690 62.300 0.156 0.000 0.861 397 V CB 1.469 33.344 31.823 0.087 0.000 0.985 397 V HN 0.775 nan 8.190 nan 0.000 0.436 398 E N 4.505 124.779 120.200 0.123 0.000 2.299 398 E HA 0.870 5.220 4.350 -0.000 0.000 0.265 398 E C -0.905 175.588 176.600 -0.178 0.000 0.911 398 E CA -0.943 55.491 56.400 0.057 0.000 0.789 398 E CB 2.581 32.343 29.700 0.104 0.000 1.246 398 E HN 0.732 nan 8.360 nan 0.000 0.427 399 M N -0.006 119.425 119.600 -0.281 0.000 2.534 399 M HA 0.717 5.197 4.480 -0.000 0.000 0.280 399 M C -2.110 174.138 176.300 -0.088 0.000 1.217 399 M CA -0.696 54.274 55.300 -0.549 0.000 0.893 399 M CB 1.219 32.974 32.600 -1.407 0.000 1.730 399 M HN 0.607 nan 8.290 nan 0.000 0.483 400 W N 0.675 121.803 121.300 -0.287 0.000 3.248 400 W HA 0.826 5.486 4.660 -0.000 0.000 0.311 400 W C -2.068 174.436 176.519 -0.025 0.000 1.258 400 W CA -0.430 56.825 57.345 -0.151 0.000 1.191 400 W CB 0.809 30.208 29.460 -0.102 0.000 1.389 400 W HN 1.201 nan 8.180 nan 0.000 0.561 401 Q N 1.601 121.448 119.800 0.077 0.000 2.756 401 Q HA 0.738 5.078 4.340 -0.000 0.000 0.295 401 Q C -1.207 174.565 176.000 -0.380 0.000 0.903 401 Q CA -1.163 54.546 55.803 -0.157 0.000 0.768 401 Q CB 1.384 30.025 28.738 -0.162 0.000 1.472 401 Q HN 0.975 nan 8.270 nan 0.000 0.416 402 A N 1.233 123.546 122.820 -0.845 0.000 2.280 402 A HA 0.507 4.827 4.320 -0.000 0.000 0.268 402 A C 0.015 177.447 177.584 -0.254 0.000 1.111 402 A CA 0.128 51.693 52.037 -0.786 0.000 0.814 402 A CB -0.113 18.344 19.000 -0.904 0.000 1.093 402 A HN 0.845 nan 8.150 nan 0.000 0.498 403 N N -0.526 118.061 118.700 -0.189 0.000 2.332 403 N HA 0.342 5.082 4.740 -0.000 0.000 0.282 403 N C 0.925 176.208 175.510 -0.378 0.000 1.288 403 N CA 0.359 53.163 53.050 -0.411 0.000 0.949 403 N CB -0.223 38.136 38.487 -0.214 0.000 1.108 403 N HN 0.605 nan 8.380 nan 0.000 0.542 404 A N -1.792 120.793 122.820 -0.392 0.000 2.067 404 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 404 A C 1.742 179.248 177.584 -0.130 0.000 1.158 404 A CA 1.459 53.337 52.037 -0.265 0.000 0.661 404 A CB -1.310 17.547 19.000 -0.237 0.000 0.801 404 A HN 0.809 nan 8.150 nan 0.000 0.452 405 G N -2.469 106.289 108.800 -0.070 0.000 3.126 405 G HA2 0.393 4.353 3.960 -0.000 0.000 0.224 405 G HA3 0.393 4.353 3.960 -0.000 0.000 0.224 405 G C 1.043 176.065 174.900 0.204 0.000 1.142 405 G CA 0.435 45.562 45.100 0.045 0.000 0.759 405 G HN 1.531 nan 8.290 nan 0.000 0.550 406 G N -0.184 108.696 108.800 0.132 0.000 2.143 406 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 406 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 406 G C 0.418 175.545 174.900 0.378 0.000 0.981 406 G CA 0.260 45.508 45.100 0.247 0.000 0.665 406 G HN 0.685 nan 8.290 nan 0.000 0.528 407 R N 0.210 120.857 120.500 0.245 0.000 2.234 407 R HA 0.609 4.949 4.340 -0.000 0.000 0.324 407 R C -0.321 176.051 176.300 0.119 0.000 1.054 407 R CA -0.707 55.559 56.100 0.275 0.000 0.912 407 R CB -0.065 30.335 30.300 0.166 0.000 1.030 407 R HN 0.206 nan 8.270 nan 0.000 0.455 408 Y N 2.817 123.201 120.300 0.140 0.000 2.304 408 Y HA 0.247 4.797 4.550 -0.000 0.000 0.328 408 Y C 0.963 176.923 175.900 0.100 0.000 1.123 408 Y CA -0.202 57.950 58.100 0.086 0.000 1.218 408 Y CB 1.086 39.562 38.460 0.025 0.000 1.207 408 Y HN 0.402 nan 8.280 nan 0.000 0.495 409 R N 4.468 125.083 120.500 0.193 0.000 3.266 409 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 409 R C -1.345 175.042 176.300 0.146 0.000 1.525 409 R CA 0.098 56.256 56.100 0.096 0.000 1.364 409 R CB -0.515 29.738 30.300 -0.078 0.000 1.276 409 R HN 0.684 nan 8.270 nan 0.000 0.660 410 H N 2.535 121.653 119.070 0.080 0.000 3.029 410 H HA 0.059 4.615 4.556 -0.000 0.000 0.358 410 H C -0.016 175.340 175.328 0.047 0.000 1.129 410 H CA -0.591 55.483 56.048 0.044 0.000 1.230 410 H CB 1.597 31.380 29.762 0.034 0.000 1.827 410 H HN 0.502 nan 8.280 nan 0.000 0.530 411 K N 2.416 122.897 120.400 0.136 0.000 2.211 411 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 411 K C 0.139 176.856 176.600 0.195 0.000 1.047 411 K CA 1.545 57.908 56.287 0.126 0.000 0.935 411 K CB 0.227 32.743 32.500 0.027 0.000 0.728 411 K HN 0.210 nan 8.250 nan 0.000 0.452 412 N N 1.165 120.065 118.700 0.333 0.000 2.398 412 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 412 N C -0.596 174.980 175.510 0.110 0.000 1.122 412 N CA 0.398 53.547 53.050 0.165 0.000 0.866 412 N CB 0.076 38.618 38.487 0.092 0.000 0.970 412 N HN 0.273 nan 8.380 nan 0.000 0.462 413 D N 0.669 121.165 120.400 0.159 0.000 2.380 413 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 413 D C 0.315 176.737 176.300 0.202 0.000 1.154 413 D CA -0.128 53.989 54.000 0.195 0.000 0.859 413 D CB 0.461 41.422 40.800 0.267 0.000 1.045 413 D HN -0.003 nan 8.370 nan 0.000 0.495 414 R N 2.786 123.398 120.500 0.187 0.000 2.509 414 R HA 0.058 4.398 4.340 -0.000 0.000 0.300 414 R C -0.087 176.322 176.300 0.182 0.000 0.985 414 R CA -0.705 55.484 56.100 0.149 0.000 1.092 414 R CB 0.214 30.575 30.300 0.102 0.000 1.237 414 R HN 0.377 nan 8.270 nan 0.000 0.546 415 Y N 2.114 122.469 120.300 0.093 0.000 2.811 415 Y HA -0.113 4.437 4.550 -0.000 0.000 0.334 415 Y C 1.133 177.074 175.900 0.069 0.000 1.247 415 Y CA -0.683 57.454 58.100 0.062 0.000 1.526 415 Y CB 0.678 39.189 38.460 0.086 0.000 1.284 415 Y HN 0.053 nan 8.280 nan 0.000 0.586 416 L N 3.344 124.410 121.223 -0.263 0.000 2.551 416 L HA 0.345 4.685 4.340 -0.000 0.000 0.228 416 L C 1.084 177.697 176.870 -0.428 0.000 1.153 416 L CA 0.659 55.338 54.840 -0.268 0.000 0.851 416 L CB -1.701 40.285 42.059 -0.122 0.000 0.959 416 L HN 0.583 nan 8.230 nan 0.000 0.451 417 A N 1.777 124.075 122.820 -0.870 0.000 2.450 417 A HA 0.545 4.864 4.320 -0.000 0.000 0.255 417 A C -2.091 175.364 177.584 -0.215 0.000 1.096 417 A CA -1.003 50.736 52.037 -0.497 0.000 0.778 417 A CB -0.599 18.107 19.000 -0.490 0.000 1.031 417 A HN 0.205 nan 8.150 nan 0.000 0.494 418 P HA 0.244 nan 4.420 nan 0.000 0.274 418 P C -0.234 177.059 177.300 -0.011 0.000 1.231 418 P CA -0.233 62.839 63.100 -0.047 0.000 0.790 418 P CB 0.532 32.213 31.700 -0.033 0.000 0.951 419 L N 1.333 122.567 121.223 0.018 0.000 2.482 419 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 419 L C 1.076 177.970 176.870 0.040 0.000 1.228 419 L CA 0.468 55.332 54.840 0.041 0.000 0.827 419 L CB -0.037 42.054 42.059 0.054 0.000 1.099 419 L HN 0.396 nan 8.230 nan 0.000 0.494 420 D N 2.420 122.858 120.400 0.063 0.000 2.381 420 D HA 0.219 4.859 4.640 -0.000 0.000 0.235 420 D C -1.781 174.600 176.300 0.136 0.000 1.068 420 D CA -2.117 51.930 54.000 0.078 0.000 0.832 420 D CB 1.806 42.639 40.800 0.056 0.000 1.101 420 D HN 0.145 nan 8.370 nan 0.000 0.515 421 P HA -0.066 nan 4.420 nan 0.000 0.223 421 P C 0.267 177.726 177.300 0.264 0.000 1.144 421 P CA 0.653 63.862 63.100 0.181 0.000 0.783 421 P CB 0.450 32.216 31.700 0.110 0.000 0.771 422 N N -1.275 117.571 118.700 0.243 0.000 2.238 422 N HA 0.111 4.851 4.740 -0.000 0.000 0.222 422 N C -0.680 175.057 175.510 0.377 0.000 1.133 422 N CA -0.110 53.113 53.050 0.288 0.000 0.854 422 N CB 0.252 38.839 38.487 0.165 0.000 1.041 422 N HN 0.151 nan 8.380 nan 0.000 0.510 423 F N 0.004 120.019 119.950 0.109 0.000 2.507 423 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 423 F C 1.064 176.569 175.800 -0.491 0.000 1.136 423 F CA -0.894 57.055 58.000 -0.086 0.000 0.930 423 F CB 1.438 40.383 39.000 -0.091 0.000 1.166 423 F HN -0.078 nan 8.300 nan 0.000 0.436 424 G N 2.108 110.187 108.800 -1.202 0.000 2.615 424 G HA2 0.377 4.337 3.960 -0.000 0.000 0.213 424 G HA3 0.377 4.337 3.960 -0.000 0.000 0.213 424 G C 0.938 175.294 174.900 -0.907 0.000 1.215 424 G CA 0.386 44.684 45.100 -1.336 0.000 0.843 424 G HN 1.632 nan 8.290 nan 0.000 0.571 425 G N -1.812 106.397 108.800 -0.986 0.000 2.200 425 G HA2 0.151 4.111 3.960 -0.000 0.000 0.145 425 G HA3 0.151 4.111 3.960 -0.000 0.000 0.145 425 G C -0.320 174.428 174.900 -0.255 0.000 1.021 425 G CA 0.305 45.050 45.100 -0.592 0.000 0.720 425 G HN 1.432 nan 8.290 nan 0.000 0.494 426 V N -0.018 119.743 119.914 -0.255 0.000 2.789 426 V HA 0.989 5.109 4.120 -0.000 0.000 0.311 426 V C 0.120 176.152 176.094 -0.105 0.000 1.073 426 V CA 0.549 62.780 62.300 -0.114 0.000 0.921 426 V CB 1.947 33.724 31.823 -0.077 0.000 1.009 426 V HN 1.371 nan 8.190 nan 0.000 0.426 427 G N 5.463 114.193 108.800 -0.117 0.000 2.690 427 G HA2 0.840 4.799 3.960 -0.000 0.000 0.293 427 G HA3 0.840 4.799 3.960 -0.000 0.000 0.293 427 G C -1.438 173.513 174.900 0.085 0.000 1.399 427 G CA -0.959 44.130 45.100 -0.017 0.000 0.890 427 G HN 1.149 nan 8.290 nan 0.000 0.485 428 R N -1.727 119.015 120.500 0.402 0.000 2.739 428 R HA 0.813 5.153 4.340 -0.000 0.000 0.271 428 R C -1.668 174.950 176.300 0.529 0.000 1.010 428 R CA -0.885 55.508 56.100 0.487 0.000 0.897 428 R CB 1.615 32.119 30.300 0.340 0.000 1.236 428 R HN 0.917 nan 8.270 nan 0.000 0.466 429 C N 2.336 121.817 119.300 0.302 0.000 3.046 429 C HA 0.437 4.897 4.460 -0.000 0.000 0.388 429 C C -1.091 173.807 174.990 -0.153 0.000 1.041 429 C CA -0.662 58.305 59.018 -0.086 0.000 1.241 429 C CB 1.410 28.954 27.740 -0.327 0.000 1.638 429 C HN 0.861 nan 8.230 nan 0.000 0.539 430 L N 5.379 126.345 121.223 -0.429 0.000 2.305 430 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 430 L C 1.149 177.946 176.870 -0.122 0.000 1.085 430 L CA 0.134 54.837 54.840 -0.230 0.000 0.813 430 L CB 2.065 43.924 42.059 -0.334 0.000 1.157 430 L HN 0.972 nan 8.230 nan 0.000 0.436 431 T N -0.807 113.745 114.554 -0.002 0.000 2.946 431 T HA 0.057 4.407 4.350 -0.000 0.000 0.311 431 T C 0.013 174.719 174.700 0.010 0.000 1.063 431 T CA -0.975 61.151 62.100 0.044 0.000 1.139 431 T CB 0.623 69.536 68.868 0.075 0.000 0.994 431 T HN 0.609 nan 8.240 nan 0.000 0.547 432 D N 1.306 121.728 120.400 0.036 0.000 2.398 432 D HA 0.149 4.789 4.640 -0.000 0.000 0.264 432 D C 1.560 177.887 176.300 0.045 0.000 1.263 432 D CA -0.216 53.801 54.000 0.028 0.000 1.037 432 D CB 0.020 40.846 40.800 0.043 0.000 1.101 432 D HN 0.547 nan 8.370 nan 0.000 0.551 433 S N -1.616 114.109 115.700 0.042 0.000 2.507 433 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 433 S C 0.551 175.183 174.600 0.054 0.000 0.988 433 S CA 0.651 58.874 58.200 0.038 0.000 0.944 433 S CB -0.339 62.878 63.200 0.028 0.000 0.762 433 S HN 0.462 nan 8.310 nan 0.000 0.526 434 D N 0.498 120.957 120.400 0.100 0.000 2.395 434 D HA 0.286 4.926 4.640 -0.000 0.000 0.213 434 D C 1.298 177.589 176.300 -0.016 0.000 1.110 434 D CA 0.641 54.711 54.000 0.118 0.000 0.835 434 D CB 0.558 41.528 40.800 0.282 0.000 0.965 434 D HN 0.587 nan 8.370 nan 0.000 0.505 435 G N 0.768 109.548 108.800 -0.032 0.000 2.176 435 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 435 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 435 G C -0.107 174.679 174.900 -0.191 0.000 0.986 435 G CA -0.360 44.655 45.100 -0.142 0.000 0.643 435 G HN 0.276 nan 8.290 nan 0.000 0.522 436 Y N 0.262 120.578 120.300 0.027 0.000 2.310 436 Y HA 0.624 5.174 4.550 -0.000 0.000 0.326 436 Y C 0.587 176.500 175.900 0.022 0.000 1.151 436 Y CA -0.491 57.604 58.100 -0.009 0.000 1.195 436 Y CB 0.867 39.286 38.460 -0.069 0.000 1.210 436 Y HN 0.419 nan 8.280 nan 0.000 0.483 437 Y N -0.708 119.649 120.300 0.094 0.000 2.605 437 Y HA 0.865 5.415 4.550 -0.000 0.000 0.343 437 Y C -0.881 174.980 175.900 -0.065 0.000 1.036 437 Y CA -1.397 56.668 58.100 -0.059 0.000 1.065 437 Y CB 1.845 40.258 38.460 -0.079 0.000 1.288 437 Y HN 0.505 nan 8.280 nan 0.000 0.481 438 S N 1.133 116.726 115.700 -0.178 0.000 2.547 438 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 438 S C -1.902 172.596 174.600 -0.171 0.000 1.150 438 S CA -0.760 57.350 58.200 -0.151 0.000 0.850 438 S CB 1.262 64.427 63.200 -0.058 0.000 1.118 438 S HN 0.608 nan 8.310 nan 0.000 0.461 439 F N 0.632 120.783 119.950 0.336 0.000 2.598 439 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 439 F C 0.450 176.354 175.800 0.173 0.000 1.057 439 F CA -0.865 57.292 58.000 0.263 0.000 0.957 439 F CB 2.009 41.157 39.000 0.247 0.000 1.278 439 F HN 0.746 nan 8.300 nan 0.000 0.484 440 R N 0.606 121.279 120.500 0.288 0.000 2.534 440 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 440 R C -0.960 175.454 176.300 0.190 0.000 0.961 440 R CA -0.144 56.071 56.100 0.190 0.000 0.871 440 R CB 1.928 32.281 30.300 0.089 0.000 1.170 440 R HN 0.870 nan 8.270 nan 0.000 0.446 441 T N 2.864 117.532 114.554 0.190 0.000 2.648 441 T HA 0.456 4.806 4.350 -0.000 0.000 0.304 441 T C -1.555 173.221 174.700 0.128 0.000 1.312 441 T CA -0.605 61.618 62.100 0.205 0.000 1.023 441 T CB 0.939 69.936 68.868 0.215 0.000 1.612 441 T HN 0.289 nan 8.240 nan 0.000 0.487 442 I N 2.508 123.112 120.570 0.057 0.000 2.412 442 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 442 I C 0.397 176.410 176.117 -0.175 0.000 0.987 442 I CA -0.845 60.372 61.300 -0.138 0.000 1.180 442 I CB 1.473 39.224 38.000 -0.415 0.000 1.340 442 I HN 0.698 nan 8.210 nan 0.000 0.455 443 K N 8.176 128.456 120.400 -0.199 0.000 2.419 443 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 443 K C -2.209 174.181 176.600 -0.349 0.000 1.056 443 K CA -0.939 55.149 56.287 -0.332 0.000 1.035 443 K CB 0.375 32.592 32.500 -0.472 0.000 0.921 443 K HN 0.282 nan 8.250 nan 0.000 0.472 444 P HA 0.040 nan 4.420 nan 0.000 0.271 444 P C -0.170 176.985 177.300 -0.241 0.000 1.218 444 P CA -0.270 62.658 63.100 -0.286 0.000 0.780 444 P CB 0.934 32.467 31.700 -0.278 0.000 0.901 445 G N 2.697 111.400 108.800 -0.161 0.000 2.507 445 G HA2 0.441 4.400 3.960 -0.000 0.000 0.271 445 G HA3 0.441 4.400 3.960 -0.000 0.000 0.271 445 G C -2.568 172.367 174.900 0.058 0.000 1.189 445 G CA -1.335 43.737 45.100 -0.047 0.000 0.859 445 G HN 0.327 nan 8.290 nan 0.000 0.542 446 P HA 0.130 nan 4.420 nan 0.000 0.269 446 P C -0.796 176.750 177.300 0.410 0.000 1.217 446 P CA 0.242 63.514 63.100 0.286 0.000 0.783 446 P CB 0.565 32.431 31.700 0.275 0.000 0.898 447 H N 1.497 120.744 119.070 0.295 0.000 2.840 447 H HA 0.448 5.004 4.556 -0.000 0.000 0.340 447 H C -2.732 172.531 175.328 -0.108 0.000 1.004 447 H CA -2.308 53.783 56.048 0.072 0.000 1.288 447 H CB 1.338 31.212 29.762 0.186 0.000 1.607 447 H HN 0.187 nan 8.280 nan 0.000 0.522 448 P HA 0.145 nan 4.420 nan 0.000 0.277 448 P C -0.935 175.918 177.300 -0.745 0.000 1.240 448 P CA -0.243 62.071 63.100 -1.309 0.000 0.798 448 P CB 0.922 31.376 31.700 -2.076 0.000 0.979 449 W N 0.993 121.897 121.300 -0.659 0.000 3.213 449 W HA 0.424 5.084 4.660 0.000 0.000 0.318 449 W C -1.047 175.331 176.519 -0.234 0.000 1.248 449 W CA -1.240 55.898 57.345 -0.346 0.000 1.187 449 W CB 0.550 29.940 29.460 -0.117 0.000 1.403 449 W HN 0.210 nan 8.180 nan 0.000 0.556 450 R N 2.746 123.157 120.500 -0.148 0.000 4.138 450 R HA 0.068 4.408 4.340 -0.000 0.000 0.206 450 R C 0.168 176.251 176.300 -0.362 0.000 1.667 450 R CA 0.108 56.062 56.100 -0.244 0.000 1.481 450 R CB -0.231 30.010 30.300 -0.099 0.000 1.388 450 R HN 0.463 nan 8.270 nan 0.000 0.776 451 N N 0.120 118.372 118.700 -0.746 0.000 2.205 451 N HA 0.126 4.866 4.740 -0.000 0.000 0.214 451 N C 0.738 175.978 175.510 -0.449 0.000 1.196 451 N CA 0.339 52.941 53.050 -0.747 0.000 1.092 451 N CB -0.009 37.523 38.487 -1.593 0.000 1.422 451 N HN 0.286 nan 8.380 nan 0.000 0.483 452 G N -0.463 108.074 108.800 -0.438 0.000 2.651 452 G HA2 0.237 4.197 3.960 -0.000 0.000 0.260 452 G HA3 0.237 4.197 3.960 -0.000 0.000 0.260 452 G C -1.801 172.954 174.900 -0.242 0.000 1.216 452 G CA -0.607 44.341 45.100 -0.253 0.000 0.913 452 G HN 0.387 nan 8.290 nan 0.000 0.535 453 P HA 0.038 nan 4.420 nan 0.000 0.231 453 P C 0.434 177.675 177.300 -0.098 0.000 1.168 453 P CA 0.834 63.862 63.100 -0.120 0.000 0.779 453 P CB 0.423 32.082 31.700 -0.068 0.000 0.844 454 N N 0.100 118.759 118.700 -0.067 0.000 2.672 454 N HA 0.096 4.836 4.740 -0.000 0.000 0.295 454 N C -1.441 174.127 175.510 0.095 0.000 1.924 454 N CA -0.187 52.889 53.050 0.043 0.000 0.851 454 N CB -0.178 38.392 38.487 0.139 0.000 1.281 454 N HN -0.273 nan 8.380 nan 0.000 0.494 455 D N 0.193 120.500 120.400 -0.155 0.000 2.163 455 D HA 0.399 5.039 4.640 -0.000 0.000 0.248 455 D C -0.738 175.519 176.300 -0.072 0.000 1.035 455 D CA 0.164 54.108 54.000 -0.093 0.000 0.872 455 D CB 0.801 41.318 40.800 -0.473 0.000 1.183 455 D HN 0.220 nan 8.370 nan 0.000 0.445 456 W N 2.047 123.487 121.300 0.233 0.000 2.830 456 W HA 0.301 4.961 4.660 -0.000 0.000 0.335 456 W C 0.081 176.776 176.519 0.294 0.000 1.043 456 W CA -0.906 56.595 57.345 0.260 0.000 1.239 456 W CB 1.040 30.562 29.460 0.103 0.000 1.378 456 W HN -0.089 nan 8.180 nan 0.000 0.456 457 R N 2.985 123.719 120.500 0.390 0.000 2.585 457 R HA 0.107 4.447 4.340 -0.000 0.000 0.275 457 R C -2.146 174.338 176.300 0.306 0.000 1.018 457 R CA -1.823 54.386 56.100 0.181 0.000 1.072 457 R CB -0.464 29.910 30.300 0.122 0.000 0.953 457 R HN 0.121 nan 8.270 nan 0.000 0.419 458 P HA -0.024 nan 4.420 nan 0.000 0.270 458 P C -0.558 176.979 177.300 0.396 0.000 1.227 458 P CA -0.129 63.128 63.100 0.262 0.000 0.788 458 P CB 0.413 32.239 31.700 0.210 0.000 0.926 459 A N 2.321 125.304 122.820 0.271 0.000 2.567 459 A HA 0.245 4.564 4.320 -0.000 0.000 0.240 459 A C 0.448 178.238 177.584 0.344 0.000 1.053 459 A CA 0.666 52.815 52.037 0.187 0.000 0.755 459 A CB -0.879 18.109 19.000 -0.019 0.000 0.978 459 A HN 0.773 nan 8.150 nan 0.000 0.507 460 H N -0.245 118.860 119.070 0.058 0.000 3.037 460 H HA 0.685 5.241 4.556 -0.000 0.000 0.355 460 H C -1.836 173.323 175.328 -0.282 0.000 1.263 460 H CA -1.214 54.697 56.048 -0.229 0.000 1.129 460 H CB 1.015 30.473 29.762 -0.507 0.000 1.861 460 H HN 0.456 nan 8.280 nan 0.000 0.546 461 I N 2.301 122.633 120.570 -0.397 0.000 2.498 461 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 461 I C -0.089 175.757 176.117 -0.452 0.000 1.032 461 I CA -0.676 60.407 61.300 -0.362 0.000 1.073 461 I CB 1.968 39.853 38.000 -0.191 0.000 1.251 461 I HN 0.461 nan 8.210 nan 0.000 0.426 462 H N 5.453 124.133 119.070 -0.650 0.000 2.582 462 H HA 0.372 4.928 4.556 -0.000 0.000 0.345 462 H C -1.221 173.578 175.328 -0.882 0.000 1.104 462 H CA 0.330 55.806 56.048 -0.953 0.000 1.390 462 H CB 1.391 29.895 29.762 -2.097 0.000 1.461 462 H HN 0.290 nan 8.280 nan 0.000 0.551 463 F N -0.153 119.481 119.950 -0.527 0.000 2.556 463 F HA 0.422 4.949 4.527 -0.000 0.000 0.314 463 F C 0.473 176.253 175.800 -0.033 0.000 1.106 463 F CA -0.589 57.280 58.000 -0.218 0.000 0.911 463 F CB 2.409 41.375 39.000 -0.056 0.000 1.190 463 F HN 0.557 nan 8.300 nan 0.000 0.448 464 G N 3.357 112.308 108.800 0.251 0.000 2.590 464 G HA2 0.715 4.675 3.960 -0.000 0.000 0.310 464 G HA3 0.715 4.675 3.960 -0.000 0.000 0.310 464 G C -1.797 173.229 174.900 0.210 0.000 1.347 464 G CA -0.553 44.709 45.100 0.269 0.000 0.963 464 G HN 0.417 nan 8.290 nan 0.000 0.494 465 I N 1.525 122.202 120.570 0.178 0.000 2.499 465 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 465 I C 1.175 177.367 176.117 0.125 0.000 1.048 465 I CA -0.638 60.749 61.300 0.145 0.000 1.062 465 I CB 2.276 40.353 38.000 0.128 0.000 1.238 465 I HN 0.558 nan 8.210 nan 0.000 0.426 466 S N 3.846 119.631 115.700 0.142 0.000 2.348 466 S HA 0.377 4.847 4.470 -0.000 0.000 0.219 466 S C 1.191 175.860 174.600 0.114 0.000 1.033 466 S CA 0.454 58.755 58.200 0.169 0.000 0.974 466 S CB -0.602 62.792 63.200 0.324 0.000 0.868 466 S HN 1.406 nan 8.310 nan 0.000 0.459 467 G N 2.009 110.877 108.800 0.114 0.000 2.750 467 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.228 467 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.228 467 G C -2.125 172.820 174.900 0.075 0.000 1.367 467 G CA -0.225 44.924 45.100 0.081 0.000 0.871 467 G HN 0.374 nan 8.290 nan 0.000 0.560 468 P HA 0.155 nan 4.420 nan 0.000 0.229 468 P C 0.781 178.111 177.300 0.049 0.000 1.160 468 P CA 1.728 64.891 63.100 0.106 0.000 0.777 468 P CB 0.120 31.961 31.700 0.235 0.000 0.814 469 S N -1.447 114.198 115.700 -0.092 0.000 2.596 469 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 469 S C 0.894 175.393 174.600 -0.168 0.000 1.155 469 S CA -0.815 57.292 58.200 -0.154 0.000 0.827 469 S CB 0.488 63.505 63.200 -0.306 0.000 1.130 469 S HN 0.001 nan 8.310 nan 0.000 0.467 470 I N -1.129 119.375 120.570 -0.110 0.000 2.700 470 I HA 0.115 4.285 4.170 -0.000 0.000 0.261 470 I C 2.083 178.122 176.117 -0.130 0.000 1.219 470 I CA 1.298 62.551 61.300 -0.079 0.000 1.463 470 I CB -0.652 37.326 38.000 -0.036 0.000 1.092 470 I HN 0.677 nan 8.210 nan 0.000 0.452 471 A N 1.921 124.594 122.820 -0.245 0.000 1.969 471 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 471 A C 2.447 179.859 177.584 -0.286 0.000 1.169 471 A CA 2.125 53.995 52.037 -0.278 0.000 0.635 471 A CB -1.138 17.639 19.000 -0.372 0.000 0.810 471 A HN 0.645 nan 8.150 nan 0.000 0.445 472 T N -3.061 111.270 114.554 -0.372 0.000 3.067 472 T HA 0.101 4.451 4.350 -0.000 0.000 0.257 472 T C 1.000 175.660 174.700 -0.067 0.000 1.105 472 T CA 0.209 62.182 62.100 -0.211 0.000 1.104 472 T CB -0.216 68.520 68.868 -0.220 0.000 0.925 472 T HN 0.216 nan 8.240 nan 0.000 0.498 473 K N 1.495 121.865 120.400 -0.051 0.000 2.524 473 K HA 0.159 4.479 4.320 -0.000 0.000 0.279 473 K C -0.901 175.721 176.600 0.037 0.000 0.993 473 K CA -0.045 56.255 56.287 0.020 0.000 1.030 473 K CB 0.151 32.671 32.500 0.033 0.000 0.891 473 K HN 0.395 nan 8.250 nan 0.000 0.488 474 L N 5.484 126.754 121.223 0.078 0.000 2.482 474 L HA 0.481 4.821 4.340 -0.000 0.000 0.263 474 L C -1.225 175.728 176.870 0.138 0.000 0.957 474 L CA -0.395 54.504 54.840 0.099 0.000 0.836 474 L CB 1.668 43.795 42.059 0.113 0.000 1.324 474 L HN 0.600 nan 8.230 nan 0.000 0.406 475 I N 3.410 124.067 120.570 0.146 0.000 2.441 475 I HA 0.624 4.794 4.170 -0.000 0.000 0.295 475 I C -0.051 176.158 176.117 0.153 0.000 0.994 475 I CA -0.222 61.188 61.300 0.184 0.000 1.144 475 I CB 2.112 40.250 38.000 0.230 0.000 1.314 475 I HN 0.700 nan 8.210 nan 0.000 0.445 476 T N 4.413 119.047 114.554 0.133 0.000 2.647 476 T HA 0.483 4.832 4.350 -0.000 0.000 0.295 476 T C -1.679 172.982 174.700 -0.065 0.000 1.126 476 T CA -0.475 61.670 62.100 0.075 0.000 1.040 476 T CB 1.840 70.782 68.868 0.123 0.000 1.472 476 T HN 0.596 nan 8.240 nan 0.000 0.500 477 Q N 1.080 120.760 119.800 -0.201 0.000 2.331 477 Q HA 0.554 4.894 4.340 -0.000 0.000 0.272 477 Q C -1.336 174.195 176.000 -0.782 0.000 1.062 477 Q CA -0.687 54.784 55.803 -0.555 0.000 0.806 477 Q CB 2.963 31.237 28.738 -0.775 0.000 1.312 477 Q HN 0.639 nan 8.270 nan 0.000 0.431 478 L N 2.238 122.871 121.223 -0.983 0.000 2.312 478 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 478 L C -1.576 174.564 176.870 -1.216 0.000 1.070 478 L CA -0.325 53.739 54.840 -1.292 0.000 0.805 478 L CB 0.468 41.619 42.059 -1.513 0.000 1.174 478 L HN 0.600 nan 8.230 nan 0.000 0.434 479 Y N 3.235 123.198 120.300 -0.562 0.000 2.650 479 Y HA 0.569 5.119 4.550 -0.000 0.000 0.331 479 Y C -0.774 174.801 175.900 -0.542 0.000 1.082 479 Y CA -0.609 57.254 58.100 -0.396 0.000 1.171 479 Y CB 1.410 39.771 38.460 -0.165 0.000 1.326 479 Y HN 0.356 nan 8.280 nan 0.000 0.513 480 F N 0.116 120.075 119.950 0.014 0.000 2.469 480 F HA 0.286 4.813 4.527 -0.000 0.000 0.332 480 F C 0.246 176.074 175.800 0.047 0.000 1.103 480 F CA -1.258 56.689 58.000 -0.089 0.000 0.979 480 F CB 1.439 40.269 39.000 -0.285 0.000 1.137 480 F HN 0.426 nan 8.300 nan 0.000 0.463 481 E N 1.712 122.105 120.200 0.321 0.000 2.765 481 E HA 0.176 4.525 4.350 -0.000 0.000 0.256 481 E C 1.207 177.927 176.600 0.200 0.000 0.935 481 E CA 1.295 57.847 56.400 0.253 0.000 0.954 481 E CB 0.139 30.017 29.700 0.295 0.000 0.908 481 E HN 0.938 nan 8.360 nan 0.000 0.500 482 G N 4.178 113.054 108.800 0.125 0.000 2.205 482 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 482 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 482 G C 0.129 175.069 174.900 0.067 0.000 0.980 482 G CA 0.190 45.341 45.100 0.085 0.000 0.632 482 G HN 0.741 nan 8.290 nan 0.000 0.533 483 D N 1.776 122.228 120.400 0.087 0.000 2.426 483 D HA 0.208 4.848 4.640 -0.000 0.000 0.261 483 D C -0.111 176.203 176.300 0.024 0.000 1.245 483 D CA -0.812 53.226 54.000 0.062 0.000 0.917 483 D CB 1.127 41.991 40.800 0.106 0.000 1.123 483 D HN 0.266 nan 8.370 nan 0.000 0.508 484 P HA -0.054 nan 4.420 nan 0.000 0.237 484 P C 1.589 178.880 177.300 -0.014 0.000 1.178 484 P CA 0.352 63.447 63.100 -0.009 0.000 0.766 484 P CB 0.273 31.963 31.700 -0.017 0.000 0.876 485 L N -1.107 120.114 121.223 -0.003 0.000 2.291 485 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 485 L C 2.502 179.357 176.870 -0.026 0.000 1.120 485 L CA 0.592 55.438 54.840 0.010 0.000 0.799 485 L CB -0.649 41.447 42.059 0.061 0.000 0.925 485 L HN -0.125 nan 8.230 nan 0.000 0.446 486 I N 0.558 121.087 120.570 -0.067 0.000 2.127 486 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 486 I C -0.398 175.621 176.117 -0.164 0.000 1.075 486 I CA 1.563 62.754 61.300 -0.182 0.000 1.334 486 I CB -1.266 36.618 38.000 -0.193 0.000 1.040 486 I HN 0.236 nan 8.210 nan 0.000 0.405 487 P HA -0.065 nan 4.420 nan 0.000 0.230 487 P C 1.370 178.638 177.300 -0.052 0.000 1.158 487 P CA 1.310 64.363 63.100 -0.078 0.000 0.769 487 P CB -0.040 31.630 31.700 -0.051 0.000 0.807 488 M N -2.263 117.318 119.600 -0.033 0.000 2.495 488 M HA 0.071 4.551 4.480 -0.000 0.000 0.237 488 M C 0.538 176.856 176.300 0.031 0.000 1.131 488 M CA -0.021 55.282 55.300 0.006 0.000 1.032 488 M CB 0.031 32.650 32.600 0.031 0.000 1.513 488 M HN -0.098 nan 8.290 nan 0.000 0.488 489 C N 2.508 121.806 119.300 -0.004 0.000 2.415 489 C HA 0.303 4.763 4.460 -0.000 0.000 0.369 489 C C -1.260 173.744 174.990 0.023 0.000 1.279 489 C CA -1.621 57.418 59.018 0.035 0.000 1.886 489 C CB 0.437 28.138 27.740 -0.065 0.000 2.468 489 C HN 0.251 nan 8.230 nan 0.000 0.553 490 P HA 0.013 nan 4.420 nan 0.000 0.229 490 P C 1.289 178.609 177.300 0.034 0.000 1.160 490 P CA 1.161 64.326 63.100 0.109 0.000 0.777 490 P CB 0.058 31.872 31.700 0.191 0.000 0.814 491 I N -1.249 119.258 120.570 -0.105 0.000 2.277 491 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 491 I C 2.184 178.198 176.117 -0.171 0.000 1.094 491 I CA 1.022 62.138 61.300 -0.308 0.000 1.393 491 I CB -0.752 36.895 38.000 -0.588 0.000 1.078 491 I HN -0.204 nan 8.210 nan 0.000 0.417 492 V N 1.004 120.797 119.914 -0.201 0.000 2.252 492 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 492 V C 2.232 178.239 176.094 -0.145 0.000 1.056 492 V CA 1.743 63.900 62.300 -0.238 0.000 1.022 492 V CB -0.724 30.845 31.823 -0.422 0.000 0.641 492 V HN 0.354 nan 8.190 nan 0.000 0.445 493 K N 0.846 121.183 120.400 -0.105 0.000 2.525 493 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 493 K C 2.230 178.816 176.600 -0.025 0.000 1.029 493 K CA 1.045 57.293 56.287 -0.065 0.000 1.029 493 K CB -0.582 31.893 32.500 -0.041 0.000 0.814 493 K HN 0.732 nan 8.250 nan 0.000 0.503 494 S N 0.192 115.890 115.700 -0.004 0.000 2.442 494 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 494 S C 1.025 175.627 174.600 0.002 0.000 1.007 494 S CA 0.298 58.524 58.200 0.042 0.000 0.965 494 S CB -0.432 62.829 63.200 0.102 0.000 0.773 494 S HN 0.196 nan 8.310 nan 0.000 0.504 495 I N 1.847 122.386 120.570 -0.052 0.000 2.337 495 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 495 I C 1.369 177.415 176.117 -0.119 0.000 1.046 495 I CA -0.215 61.017 61.300 -0.113 0.000 1.324 495 I CB 1.247 39.135 38.000 -0.185 0.000 1.409 495 I HN 0.226 nan 8.210 nan 0.000 0.494 496 A N 5.672 128.429 122.820 -0.105 0.000 1.930 496 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 496 A C 1.271 178.791 177.584 -0.106 0.000 1.176 496 A CA 0.695 52.687 52.037 -0.076 0.000 0.632 496 A CB -0.144 18.837 19.000 -0.032 0.000 0.819 496 A HN 0.713 nan 8.150 nan 0.000 0.445 497 N N 0.482 119.076 118.700 -0.176 0.000 2.420 497 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 497 N C -2.102 173.261 175.510 -0.245 0.000 1.144 497 N CA -1.720 51.209 53.050 -0.201 0.000 0.952 497 N CB 1.254 39.579 38.487 -0.270 0.000 1.081 497 N HN -0.043 nan 8.380 nan 0.000 0.480 498 P HA -0.112 nan 4.420 nan 0.000 0.218 498 P C 0.537 177.765 177.300 -0.121 0.000 1.148 498 P CA 1.317 64.347 63.100 -0.117 0.000 0.822 498 P CB 0.392 32.056 31.700 -0.060 0.000 0.784 499 E N -0.626 119.514 120.200 -0.100 0.000 2.150 499 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 499 E C 2.051 178.558 176.600 -0.155 0.000 0.985 499 E CA 0.961 57.348 56.400 -0.022 0.000 0.814 499 E CB -0.431 29.365 29.700 0.160 0.000 0.752 499 E HN 0.185 nan 8.360 nan 0.000 0.466 500 A N 1.016 123.441 122.820 -0.660 0.000 1.873 500 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 500 A C 2.503 179.858 177.584 -0.383 0.000 1.186 500 A CA 0.975 52.443 52.037 -0.949 0.000 0.616 500 A CB -0.683 17.320 19.000 -1.661 0.000 0.823 500 A HN 0.108 nan 8.150 nan 0.000 0.442 501 V N 0.338 120.076 119.914 -0.294 0.000 2.324 501 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 501 V C 2.724 178.777 176.094 -0.068 0.000 1.060 501 V CA 2.180 64.383 62.300 -0.162 0.000 1.042 501 V CB -0.805 30.921 31.823 -0.162 0.000 0.650 501 V HN 0.551 nan 8.190 nan 0.000 0.450 502 Q N -0.426 119.345 119.800 -0.048 0.000 2.181 502 Q HA -0.278 4.062 4.340 -0.000 0.000 0.205 502 Q C 2.210 178.248 176.000 0.063 0.000 0.980 502 Q CA 1.686 57.499 55.803 0.017 0.000 0.862 502 Q CB -0.425 28.330 28.738 0.028 0.000 0.905 502 Q HN 0.735 nan 8.270 nan 0.000 0.429 503 Q N -0.143 119.698 119.800 0.068 0.000 2.437 503 Q HA -0.028 4.312 4.340 -0.000 0.000 0.210 503 Q C 1.353 177.443 176.000 0.150 0.000 0.972 503 Q CA 0.403 56.265 55.803 0.099 0.000 0.903 503 Q CB 0.180 29.001 28.738 0.139 0.000 0.967 503 Q HN 0.333 nan 8.270 nan 0.000 0.486 504 L N 0.308 121.636 121.223 0.175 0.000 2.607 504 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 504 L C 0.069 177.078 176.870 0.232 0.000 1.123 504 L CA -0.186 54.828 54.840 0.291 0.000 0.890 504 L CB 0.447 42.659 42.059 0.255 0.000 1.103 504 L HN 0.128 nan 8.230 nan 0.000 0.468 505 I N 1.097 121.776 120.570 0.182 0.000 2.297 505 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 505 I C 0.754 176.948 176.117 0.129 0.000 1.033 505 I CA -0.409 60.959 61.300 0.115 0.000 1.253 505 I CB 1.231 39.291 38.000 0.099 0.000 1.396 505 I HN -0.025 nan 8.210 nan 0.000 0.476 506 A N 8.022 130.842 122.820 -0.000 0.000 2.498 506 A HA 0.274 4.594 4.320 -0.000 0.000 0.239 506 A C 0.066 177.816 177.584 0.278 0.000 1.068 506 A CA -0.188 51.917 52.037 0.114 0.000 0.766 506 A CB 0.223 19.139 19.000 -0.141 0.000 1.003 506 A HN 0.589 nan 8.150 nan 0.000 0.497 507 K N 2.042 122.614 120.400 0.288 0.000 2.185 507 K HA 0.297 4.617 4.320 -0.000 0.000 0.269 507 K C -0.530 176.145 176.600 0.126 0.000 0.987 507 K CA -0.906 55.520 56.287 0.231 0.000 0.865 507 K CB 1.692 34.264 32.500 0.120 0.000 1.090 507 K HN 0.596 nan 8.250 nan 0.000 0.450 508 L N 2.616 123.792 121.223 -0.077 0.000 2.640 508 L HA -0.103 4.237 4.340 -0.000 0.000 0.280 508 L C -0.068 176.649 176.870 -0.255 0.000 1.229 508 L CA 1.082 55.593 54.840 -0.549 0.000 0.919 508 L CB -0.140 41.718 42.059 -0.335 0.000 1.168 508 L HN 0.515 nan 8.230 nan 0.000 0.496 509 D N 5.039 125.278 120.400 -0.268 0.000 2.412 509 D HA 0.152 4.792 4.640 -0.000 0.000 0.276 509 D C 0.869 177.110 176.300 -0.099 0.000 1.196 509 D CA -0.356 53.576 54.000 -0.113 0.000 0.905 509 D CB 0.615 41.386 40.800 -0.049 0.000 1.081 509 D HN 0.469 nan 8.370 nan 0.000 0.502 510 M N 0.870 120.418 119.600 -0.087 0.000 2.213 510 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 510 M C 1.276 177.551 176.300 -0.042 0.000 1.062 510 M CA 0.867 56.128 55.300 -0.065 0.000 1.105 510 M CB -0.638 31.931 32.600 -0.051 0.000 1.385 510 M HN 0.340 nan 8.290 nan 0.000 0.417 511 N N 0.212 118.891 118.700 -0.036 0.000 2.381 511 N HA -0.130 4.609 4.740 -0.000 0.000 0.182 511 N C 1.041 176.535 175.510 -0.026 0.000 1.025 511 N CA 0.844 53.878 53.050 -0.027 0.000 0.888 511 N CB -0.364 38.109 38.487 -0.023 0.000 0.965 511 N HN 0.365 nan 8.380 nan 0.000 0.438 512 N N 0.413 119.098 118.700 -0.026 0.000 2.236 512 N HA 0.146 4.886 4.740 -0.000 0.000 0.196 512 N C -0.483 175.023 175.510 -0.007 0.000 1.114 512 N CA -0.220 52.819 53.050 -0.018 0.000 0.859 512 N CB 0.331 38.811 38.487 -0.012 0.000 0.982 512 N HN 0.116 nan 8.380 nan 0.000 0.493 513 A N 0.180 122.992 122.820 -0.013 0.000 2.371 513 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 513 A C -0.168 177.418 177.584 0.003 0.000 1.089 513 A CA -0.372 51.663 52.037 -0.003 0.000 0.794 513 A CB 0.179 19.168 19.000 -0.017 0.000 1.029 513 A HN 0.257 nan 8.150 nan 0.000 0.488 514 N N 2.203 120.910 118.700 0.013 0.000 2.420 514 N HA 0.376 5.116 4.740 -0.000 0.000 0.249 514 N C -2.779 172.736 175.510 0.008 0.000 1.033 514 N CA -1.414 51.643 53.050 0.011 0.000 0.944 514 N CB 0.808 39.307 38.487 0.019 0.000 1.113 514 N HN 0.301 nan 8.380 nan 0.000 0.502 515 P HA 0.014 nan 4.420 nan 0.000 0.266 515 P C 0.413 177.716 177.300 0.004 0.000 1.193 515 P CA 0.124 63.225 63.100 0.001 0.000 0.770 515 P CB 0.411 32.110 31.700 -0.001 0.000 0.836 516 M N -0.602 119.000 119.600 0.003 0.000 2.856 516 M HA -0.237 4.243 4.480 -0.000 0.000 0.189 516 M C 0.283 176.587 176.300 0.007 0.000 0.612 516 M CA 1.343 56.646 55.300 0.004 0.000 0.673 516 M CB -2.289 30.313 32.600 0.004 0.000 2.440 516 M HN 0.524 nan 8.290 nan 0.000 0.437 517 D N -0.678 119.728 120.400 0.010 0.000 2.887 517 D HA 0.265 4.905 4.640 -0.000 0.000 0.162 517 D C -0.115 176.197 176.300 0.020 0.000 1.495 517 D CA 1.520 55.529 54.000 0.015 0.000 1.531 517 D CB 0.674 41.485 40.800 0.018 0.000 1.459 517 D HN 0.562 nan 8.370 nan 0.000 0.256 518 C N 1.288 120.604 119.300 0.026 0.000 2.985 518 C HA 0.802 5.262 4.460 -0.000 0.000 0.314 518 C C 0.307 175.320 174.990 0.038 0.000 1.215 518 C CA -1.212 57.829 59.018 0.038 0.000 1.414 518 C CB 0.287 28.060 27.740 0.054 0.000 1.842 518 C HN 0.379 nan 8.230 nan 0.000 0.477 519 L N 2.009 123.262 121.223 0.050 0.000 2.600 519 L HA 0.779 5.119 4.340 -0.000 0.000 0.221 519 L C 0.799 177.709 176.870 0.066 0.000 1.197 519 L CA 0.205 55.066 54.840 0.034 0.000 0.838 519 L CB 0.533 42.613 42.059 0.035 0.000 1.474 519 L HN 1.112 nan 8.230 nan 0.000 0.514 520 A N -0.753 122.074 122.820 0.011 0.000 2.589 520 A HA 0.680 5.000 4.320 -0.000 0.000 0.296 520 A C -1.967 175.587 177.584 -0.050 0.000 1.062 520 A CA -0.379 51.704 52.037 0.076 0.000 0.686 520 A CB 0.999 20.026 19.000 0.046 0.000 1.282 520 A HN 0.438 nan 8.150 nan 0.000 0.404 521 Y N -0.045 120.348 120.300 0.155 0.000 2.485 521 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 521 Y C 0.379 176.361 175.900 0.136 0.000 0.998 521 Y CA -0.419 57.778 58.100 0.161 0.000 1.059 521 Y CB 2.295 40.892 38.460 0.228 0.000 1.234 521 Y HN 0.795 nan 8.280 nan 0.000 0.461 522 R N 2.635 123.284 120.500 0.248 0.000 2.343 522 R HA 0.524 4.864 4.340 -0.000 0.000 0.320 522 R C -2.201 174.260 176.300 0.268 0.000 0.956 522 R CA -0.408 55.806 56.100 0.190 0.000 0.836 522 R CB 0.555 30.918 30.300 0.105 0.000 1.151 522 R HN 0.574 nan 8.270 nan 0.000 0.450 523 F N 4.458 124.446 119.950 0.063 0.000 2.610 523 F HA 0.394 4.921 4.527 -0.000 0.000 0.355 523 F C -1.284 174.554 175.800 0.063 0.000 1.140 523 F CA -1.054 56.953 58.000 0.012 0.000 1.037 523 F CB 1.142 40.092 39.000 -0.084 0.000 1.287 523 F HN 0.540 nan 8.300 nan 0.000 0.457 524 D N 6.120 126.342 120.400 -0.297 0.000 2.210 524 D HA 0.474 5.114 4.640 -0.000 0.000 0.249 524 D C -0.274 175.685 176.300 -0.567 0.000 1.062 524 D CA 0.208 54.032 54.000 -0.293 0.000 0.891 524 D CB 2.133 42.838 40.800 -0.158 0.000 1.186 524 D HN 0.402 nan 8.370 nan 0.000 0.432 525 I N 1.129 121.474 120.570 -0.376 0.000 2.433 525 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 525 I C -0.491 175.530 176.117 -0.160 0.000 1.001 525 I CA -0.942 60.151 61.300 -0.345 0.000 1.119 525 I CB 2.079 39.907 38.000 -0.287 0.000 1.289 525 I HN -0.081 nan 8.210 nan 0.000 0.438 526 V N 6.873 126.716 119.914 -0.119 0.000 2.384 526 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 526 V C 0.103 176.187 176.094 -0.016 0.000 1.020 526 V CA -0.512 61.751 62.300 -0.062 0.000 0.850 526 V CB 1.435 33.219 31.823 -0.066 0.000 0.987 526 V HN 0.494 nan 8.190 nan 0.000 0.436 527 L N 3.772 125.001 121.223 0.008 0.000 2.331 527 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 527 L C 0.623 177.528 176.870 0.059 0.000 1.015 527 L CA -1.096 53.771 54.840 0.046 0.000 0.807 527 L CB 1.351 43.445 42.059 0.058 0.000 1.293 527 L HN 0.539 nan 8.230 nan 0.000 0.451 528 R N 0.225 120.781 120.500 0.093 0.000 2.640 528 R HA 0.100 4.440 4.340 -0.000 0.000 0.270 528 R C 0.274 176.687 176.300 0.188 0.000 1.024 528 R CA -0.008 56.169 56.100 0.127 0.000 1.085 528 R CB 0.055 30.459 30.300 0.173 0.000 0.963 528 R HN 0.789 nan 8.270 nan 0.000 0.426 529 G N 1.811 110.645 108.800 0.056 0.000 2.340 529 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.245 529 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.245 529 G C -0.589 174.478 174.900 0.278 0.000 1.294 529 G CA -0.276 44.854 45.100 0.051 0.000 0.896 529 G HN 0.540 nan 8.290 nan 0.000 0.522 530 Q N 1.170 121.142 119.800 0.287 0.000 2.307 530 Q HA 0.504 4.844 4.340 -0.000 0.000 0.262 530 Q C 0.208 176.133 176.000 -0.124 0.000 0.961 530 Q CA -0.860 54.862 55.803 -0.136 0.000 0.882 530 Q CB 1.075 29.707 28.738 -0.176 0.000 1.264 530 Q HN 0.787 nan 8.270 nan 0.000 0.446 531 R N 1.728 122.076 120.500 -0.253 0.000 2.912 531 R HA 0.561 4.901 4.340 -0.000 0.000 0.262 531 R C -1.000 175.121 176.300 -0.299 0.000 1.057 531 R CA -1.034 54.891 56.100 -0.290 0.000 0.981 531 R CB 1.456 31.616 30.300 -0.234 0.000 1.201 531 R HN 0.275 nan 8.270 nan 0.000 0.484 532 K N 0.934 121.174 120.400 -0.265 0.000 2.258 532 K HA 0.098 4.418 4.320 -0.000 0.000 0.264 532 K C -0.128 176.284 176.600 -0.313 0.000 1.007 532 K CA 0.091 56.235 56.287 -0.237 0.000 0.941 532 K CB 0.806 33.202 32.500 -0.175 0.000 0.966 532 K HN 0.764 nan 8.250 nan 0.000 0.480 533 T N 0.428 114.834 114.554 -0.247 0.000 2.926 533 T HA 0.126 4.476 4.350 -0.000 0.000 0.307 533 T C -0.308 174.254 174.700 -0.229 0.000 1.059 533 T CA -0.429 61.523 62.100 -0.247 0.000 1.122 533 T CB 0.278 69.072 68.868 -0.123 0.000 0.972 533 T HN 0.744 nan 8.240 nan 0.000 0.545 534 H N -0.843 118.194 119.070 -0.055 0.000 2.974 534 H HA 0.483 5.039 4.556 -0.000 0.000 0.366 534 H C -0.502 174.830 175.328 0.005 0.000 1.155 534 H CA -2.631 53.326 56.048 -0.152 0.000 1.186 534 H CB -0.149 29.539 29.762 -0.124 0.000 1.799 534 H HN 0.580 nan 8.280 nan 0.000 0.541 535 F N -1.012 119.030 119.950 0.153 0.000 3.093 535 F HA -0.229 4.298 4.527 -0.000 0.000 0.287 535 F C -0.136 175.708 175.800 0.072 0.000 0.882 535 F CA 0.935 58.982 58.000 0.078 0.000 1.063 535 F CB -1.691 37.329 39.000 0.033 0.000 1.097 535 F HN 0.690 nan 8.300 nan 0.000 0.604 536 E N 1.098 121.384 120.200 0.144 0.000 2.227 536 E HA 0.274 4.624 4.350 -0.000 0.000 0.282 536 E C 0.682 177.324 176.600 0.069 0.000 1.015 536 E CA -0.473 55.986 56.400 0.099 0.000 0.823 536 E CB 0.440 30.174 29.700 0.056 0.000 1.081 536 E HN 0.283 nan 8.360 nan 0.000 0.396 537 N N 0.364 119.104 118.700 0.066 0.000 2.747 537 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 537 N C -0.326 175.216 175.510 0.053 0.000 1.107 537 N CA 1.205 54.285 53.050 0.049 0.000 0.707 537 N CB -2.277 36.230 38.487 0.033 0.000 1.054 537 N HN 0.611 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.346 119.300 0.077 0.000 2.653 538 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 538 C CA 0.000 59.065 59.018 0.079 0.000 1.963 538 C CB 0.000 27.797 27.740 0.096 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568