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 1ykn_1_J DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR 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 0.000 177.293 177.300 -0.012 0.000 1.155 301 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 301 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 302 A N 0.095 122.905 122.820 -0.016 0.000 2.388 302 A HA 0.620 4.941 4.320 0.001 0.000 0.257 302 A C 0.337 177.919 177.584 -0.003 0.000 1.095 302 A CA 0.675 52.705 52.037 -0.011 0.000 0.791 302 A CB 0.032 19.022 19.000 -0.016 0.000 1.029 302 A HN 0.967 nan 8.150 nan 0.000 0.489 303 Q N 0.996 120.797 119.800 0.002 0.000 2.394 303 Q HA 0.529 4.870 4.340 0.001 0.000 0.273 303 Q C -0.833 175.173 176.000 0.010 0.000 1.089 303 Q CA -0.398 55.407 55.803 0.002 0.000 0.812 303 Q CB 1.254 29.988 28.738 -0.006 0.000 1.353 303 Q HN 0.884 nan 8.270 nan 0.000 0.438 304 D N 0.810 121.215 120.400 0.009 0.000 2.435 304 D HA 0.166 4.807 4.640 0.001 0.000 0.230 304 D C 0.182 176.477 176.300 -0.008 0.000 1.215 304 D CA 0.222 54.231 54.000 0.015 0.000 0.947 304 D CB 0.154 40.962 40.800 0.014 0.000 1.048 304 D HN 0.633 nan 8.370 nan 0.000 0.512 305 N N 0.578 119.267 118.700 -0.018 0.000 2.143 305 N HA 0.100 4.841 4.740 0.001 0.000 0.222 305 N C -0.844 174.606 175.510 -0.101 0.000 1.264 305 N CA -0.501 52.516 53.050 -0.055 0.000 0.897 305 N CB 0.778 39.234 38.487 -0.051 0.000 1.092 305 N HN 0.022 nan 8.380 nan 0.000 0.516 306 S N 0.044 115.680 115.700 -0.107 0.000 2.568 306 S HA 0.627 5.098 4.470 0.001 0.000 0.293 306 S C -0.761 173.683 174.600 -0.260 0.000 1.089 306 S CA -0.904 57.144 58.200 -0.253 0.000 0.945 306 S CB 2.170 65.126 63.200 -0.407 0.000 1.077 306 S HN 0.039 nan 8.310 nan 0.000 0.485 307 R N 0.577 120.847 120.500 -0.383 0.000 2.803 307 R HA 0.613 4.953 4.340 0.001 0.000 0.276 307 R C -1.574 174.449 176.300 -0.461 0.000 0.978 307 R CA -0.605 55.356 56.100 -0.232 0.000 0.939 307 R CB 0.961 31.177 30.300 -0.141 0.000 1.179 307 R HN 0.554 nan 8.270 nan 0.000 0.472 308 F N -0.037 119.932 119.950 0.032 0.000 2.508 308 F HA 0.323 4.851 4.527 0.001 0.000 0.325 308 F C 0.547 176.382 175.800 0.059 0.000 1.090 308 F CA -1.059 56.975 58.000 0.058 0.000 0.945 308 F CB 1.426 40.456 39.000 0.049 0.000 1.156 308 F HN 0.009 nan 8.300 nan 0.000 0.463 309 V N 4.848 124.887 119.914 0.208 0.000 2.644 309 V HA -0.096 4.025 4.120 0.001 0.000 0.305 309 V C 0.681 176.846 176.094 0.119 0.000 1.053 309 V CA -0.200 62.170 62.300 0.116 0.000 1.186 309 V CB -0.391 31.438 31.823 0.011 0.000 0.895 309 V HN 0.352 nan 8.190 nan 0.000 0.490 310 I N 4.960 125.583 120.570 0.088 0.000 2.813 310 I HA 0.078 4.249 4.170 0.001 0.000 0.287 310 I C 1.095 177.261 176.117 0.082 0.000 1.196 310 I CA 0.367 61.718 61.300 0.085 0.000 1.421 310 I CB -0.236 37.804 38.000 0.066 0.000 1.365 310 I HN 0.641 nan 8.210 nan 0.000 0.591 311 R N 3.047 123.607 120.500 0.101 0.000 2.537 311 R HA 0.028 4.369 4.340 0.001 0.000 0.280 311 R C -0.153 176.237 176.300 0.149 0.000 1.058 311 R CA -0.367 55.820 56.100 0.145 0.000 1.057 311 R CB 0.346 30.742 30.300 0.161 0.000 0.973 311 R HN 0.467 nan 8.270 nan 0.000 0.438 312 D N 2.494 122.996 120.400 0.169 0.000 2.380 312 D HA 0.055 4.696 4.640 0.001 0.000 0.230 312 D C 0.299 176.771 176.300 0.287 0.000 1.154 312 D CA -0.127 53.966 54.000 0.155 0.000 0.859 312 D CB 0.670 41.508 40.800 0.063 0.000 1.045 312 D HN 0.362 nan 8.370 nan 0.000 0.495 313 R N 2.688 123.323 120.500 0.225 0.000 2.319 313 R HA 0.124 4.465 4.340 0.001 0.000 0.204 313 R C 0.768 177.182 176.300 0.190 0.000 0.954 313 R CA 0.036 56.271 56.100 0.225 0.000 1.066 313 R CB 0.288 30.673 30.300 0.142 0.000 0.991 313 R HN 0.275 nan 8.270 nan 0.000 0.486 314 N N -0.561 118.253 118.700 0.190 0.000 2.254 314 N HA -0.059 4.682 4.740 0.001 0.000 0.190 314 N C 0.596 176.227 175.510 0.202 0.000 1.107 314 N CA 0.297 53.441 53.050 0.157 0.000 0.869 314 N CB 0.320 38.885 38.487 0.130 0.000 0.983 314 N HN 0.410 nan 8.380 nan 0.000 0.487 315 W N 1.517 122.822 121.300 0.008 0.000 2.580 315 W HA 0.051 4.710 4.660 -0.001 0.000 0.287 315 W C 0.344 176.820 176.519 -0.071 0.000 1.175 315 W CA 0.574 57.880 57.345 -0.065 0.000 1.409 315 W CB -0.134 29.238 29.460 -0.147 0.000 1.101 315 W HN -0.034 nan 8.180 nan 0.000 0.558 316 H N 1.669 120.828 119.070 0.149 0.000 2.671 316 H HA 0.095 4.652 4.556 0.002 0.000 0.372 316 H C -1.768 173.559 175.328 -0.001 0.000 1.227 316 H CA -0.668 55.405 56.048 0.042 0.000 1.426 316 H CB -0.096 29.730 29.762 0.107 0.000 1.480 316 H HN -0.105 nan 8.280 nan 0.000 0.611 317 P HA 0.034 nan 4.420 nan 0.000 0.271 317 P C 0.016 177.373 177.300 0.094 0.000 1.218 317 P CA -0.383 62.759 63.100 0.071 0.000 0.780 317 P CB 1.235 32.975 31.700 0.068 0.000 0.901 318 K N 1.296 121.741 120.400 0.074 0.000 2.118 318 K HA 0.286 4.607 4.320 0.001 0.000 0.240 318 K C 1.534 178.174 176.600 0.067 0.000 1.035 318 K CA -0.324 56.004 56.287 0.068 0.000 0.899 318 K CB 0.029 32.562 32.500 0.055 0.000 1.085 318 K HN 0.446 nan 8.250 nan 0.000 0.498 319 A N 0.527 123.379 122.820 0.052 0.000 1.872 319 A HA -0.069 4.252 4.320 0.001 0.000 0.214 319 A C 0.763 178.368 177.584 0.036 0.000 1.187 319 A CA 0.936 52.999 52.037 0.043 0.000 0.614 319 A CB -0.111 18.907 19.000 0.029 0.000 0.826 319 A HN 0.371 nan 8.150 nan 0.000 0.442 320 L N 2.019 123.261 121.223 0.030 0.000 2.272 320 L HA 0.458 4.798 4.340 0.001 0.000 0.284 320 L C -0.277 176.614 176.870 0.035 0.000 1.045 320 L CA 0.357 55.208 54.840 0.018 0.000 0.842 320 L CB 0.711 42.777 42.059 0.012 0.000 1.224 320 L HN 0.209 nan 8.230 nan 0.000 0.430 321 T N 2.981 117.566 114.554 0.051 0.000 3.150 321 T HA 0.393 4.744 4.350 0.001 0.000 0.383 321 T C -1.867 172.879 174.700 0.076 0.000 1.313 321 T CA -1.547 60.600 62.100 0.078 0.000 1.235 321 T CB 0.817 69.760 68.868 0.126 0.000 1.088 321 T HN 0.440 nan 8.240 nan 0.000 0.556 322 P HA -0.103 nan 4.420 nan 0.000 0.222 322 P C 0.631 177.957 177.300 0.044 0.000 1.142 322 P CA 0.973 64.089 63.100 0.027 0.000 0.788 322 P CB 0.224 31.929 31.700 0.008 0.000 0.767 323 D N -1.995 118.449 120.400 0.074 0.000 2.224 323 D HA -0.114 4.527 4.640 0.001 0.000 0.205 323 D C 0.507 176.905 176.300 0.164 0.000 0.965 323 D CA 0.800 54.849 54.000 0.081 0.000 0.852 323 D CB -0.638 40.203 40.800 0.068 0.000 0.947 323 D HN 0.211 nan 8.370 nan 0.000 0.494 324 Y N 2.310 122.646 120.300 0.059 0.000 2.535 324 Y HA 0.188 4.739 4.550 0.001 0.000 0.349 324 Y C 1.067 177.014 175.900 0.079 0.000 0.992 324 Y CA -0.995 57.181 58.100 0.128 0.000 1.248 324 Y CB 0.091 38.635 38.460 0.140 0.000 1.124 324 Y HN -0.257 nan 8.280 nan 0.000 0.520 325 K N 1.928 122.353 120.400 0.043 0.000 2.063 325 K HA -0.126 4.195 4.320 0.001 0.000 0.208 325 K C 1.575 178.074 176.600 -0.169 0.000 1.048 325 K CA 2.097 58.344 56.287 -0.067 0.000 0.928 325 K CB 0.095 32.563 32.500 -0.053 0.000 0.713 325 K HN 0.580 nan 8.250 nan 0.000 0.442 326 T N 0.703 115.099 114.554 -0.264 0.000 2.962 326 T HA -0.124 4.227 4.350 0.001 0.000 0.270 326 T C 1.944 176.430 174.700 -0.357 0.000 1.088 326 T CA 1.432 63.371 62.100 -0.268 0.000 1.127 326 T CB -0.252 68.494 68.868 -0.204 0.000 0.883 326 T HN 0.346 nan 8.240 nan 0.000 0.493 327 S N 1.244 116.613 115.700 -0.552 0.000 2.500 327 S HA -0.004 4.466 4.470 0.001 0.000 0.239 327 S C 1.929 176.446 174.600 -0.138 0.000 0.989 327 S CA 0.370 58.385 58.200 -0.309 0.000 0.951 327 S CB -0.856 62.195 63.200 -0.249 0.000 0.759 327 S HN 0.511 nan 8.310 nan 0.000 0.523 328 I N 1.526 122.023 120.570 -0.121 0.000 2.286 328 I HA -0.104 4.067 4.170 0.001 0.000 0.248 328 I C 2.801 178.887 176.117 -0.052 0.000 1.115 328 I CA 1.367 62.627 61.300 -0.067 0.000 1.392 328 I CB -0.343 37.624 38.000 -0.054 0.000 1.065 328 I HN 0.489 nan 8.210 nan 0.000 0.418 329 A N -0.134 122.650 122.820 -0.059 0.000 2.147 329 A HA 0.121 4.442 4.320 0.001 0.000 0.211 329 A C 1.821 179.384 177.584 -0.035 0.000 1.160 329 A CA 0.214 52.227 52.037 -0.040 0.000 0.781 329 A CB -0.064 18.914 19.000 -0.036 0.000 0.842 329 A HN 0.263 nan 8.150 nan 0.000 0.475 330 R N 0.745 121.216 120.500 -0.047 0.000 2.694 330 R HA 0.183 4.524 4.340 0.001 0.000 0.334 330 R C -0.615 175.671 176.300 -0.024 0.000 1.143 330 R CA 0.318 56.398 56.100 -0.033 0.000 1.073 330 R CB 0.396 30.671 30.300 -0.042 0.000 1.366 330 R HN 0.479 nan 8.270 nan 0.000 0.577 331 S N -0.339 115.348 115.700 -0.021 0.000 2.500 331 S HA 0.622 5.092 4.470 0.001 0.000 0.301 331 S C -2.490 172.108 174.600 -0.003 0.000 1.092 331 S CA -1.656 56.539 58.200 -0.009 0.000 1.030 331 S CB 2.266 65.460 63.200 -0.010 0.000 1.031 331 S HN -0.126 nan 8.310 nan 0.000 0.483 332 P HA 0.465 nan 4.420 nan 0.000 0.274 332 P C 0.402 177.705 177.300 0.005 0.000 1.256 332 P CA -0.748 62.355 63.100 0.004 0.000 0.795 332 P CB 0.586 32.291 31.700 0.007 0.000 1.038 333 R N -0.736 119.767 120.500 0.005 0.000 2.287 333 R HA 0.162 4.503 4.340 0.001 0.000 0.197 333 R C 0.552 176.857 176.300 0.008 0.000 0.900 333 R CA 0.391 56.495 56.100 0.005 0.000 1.052 333 R CB 0.154 30.456 30.300 0.003 0.000 1.117 333 R HN 0.558 nan 8.270 nan 0.000 0.568 334 Q N 0.478 120.282 119.800 0.008 0.000 2.256 334 Q HA 0.436 4.776 4.340 0.001 0.000 0.232 334 Q C -0.297 175.710 176.000 0.012 0.000 0.965 334 Q CA -0.284 55.525 55.803 0.009 0.000 0.908 334 Q CB 1.028 29.771 28.738 0.008 0.000 1.209 334 Q HN 0.050 nan 8.270 nan 0.000 0.489 335 A N 1.362 124.190 122.820 0.013 0.000 2.388 335 A HA 0.346 4.667 4.320 0.001 0.000 0.257 335 A C 0.081 177.675 177.584 0.016 0.000 1.095 335 A CA -0.484 51.562 52.037 0.016 0.000 0.791 335 A CB 0.096 19.106 19.000 0.017 0.000 1.029 335 A HN 0.656 nan 8.150 nan 0.000 0.489 336 L N 2.300 123.534 121.223 0.018 0.000 2.499 336 L HA 0.072 4.412 4.340 0.001 0.000 0.273 336 L C -0.175 176.706 176.870 0.018 0.000 1.195 336 L CA -0.149 54.702 54.840 0.017 0.000 0.882 336 L CB 0.405 42.475 42.059 0.020 0.000 1.133 336 L HN 0.416 nan 8.230 nan 0.000 0.483 337 V N 3.304 123.227 119.914 0.016 0.000 2.406 337 V HA 0.118 4.239 4.120 0.001 0.000 0.272 337 V C 0.532 176.638 176.094 0.019 0.000 1.043 337 V CA -0.247 62.064 62.300 0.017 0.000 0.915 337 V CB 1.414 33.246 31.823 0.014 0.000 0.988 337 V HN 0.786 nan 8.190 nan 0.000 0.466 338 S N 6.206 121.919 115.700 0.022 0.000 2.545 338 S HA 0.652 5.123 4.470 0.001 0.000 0.275 338 S C -0.147 174.468 174.600 0.025 0.000 1.299 338 S CA -0.320 57.896 58.200 0.026 0.000 1.048 338 S CB 0.451 63.668 63.200 0.028 0.000 0.938 338 S HN 0.653 nan 8.310 nan 0.000 0.496 339 I N 0.416 121.002 120.570 0.027 0.000 2.730 339 I HA 0.671 4.842 4.170 0.001 0.000 0.298 339 I C -2.590 173.547 176.117 0.033 0.000 1.089 339 I CA -2.594 58.722 61.300 0.027 0.000 1.041 339 I CB 1.223 39.237 38.000 0.023 0.000 1.235 339 I HN 0.332 nan 8.210 nan 0.000 0.423 340 P HA 0.245 nan 4.420 nan 0.000 0.272 340 P C -1.122 176.205 177.300 0.045 0.000 1.240 340 P CA -0.312 62.812 63.100 0.040 0.000 0.791 340 P CB 0.532 32.254 31.700 0.036 0.000 0.978 341 Q N 0.221 120.056 119.800 0.057 0.000 2.304 341 Q HA 0.388 4.729 4.340 0.001 0.000 0.260 341 Q C 0.200 176.234 176.000 0.057 0.000 0.965 341 Q CA -0.024 55.822 55.803 0.071 0.000 0.898 341 Q CB 0.695 29.500 28.738 0.111 0.000 1.196 341 Q HN 0.590 nan 8.270 nan 0.000 0.402 342 S N 1.190 116.921 115.700 0.053 0.000 2.740 342 S HA 0.379 4.850 4.470 0.001 0.000 0.300 342 S C 0.714 175.342 174.600 0.046 0.000 1.147 342 S CA -0.915 57.309 58.200 0.041 0.000 0.871 342 S CB 0.542 63.759 63.200 0.028 0.000 1.173 342 S HN 0.779 nan 8.310 nan 0.000 0.510 343 I N 1.130 121.720 120.570 0.034 0.000 2.381 343 I HA -0.203 3.967 4.170 0.001 0.000 0.255 343 I C 1.993 178.126 176.117 0.027 0.000 1.140 343 I CA 1.646 62.965 61.300 0.032 0.000 1.404 343 I CB -0.316 37.695 38.000 0.018 0.000 1.075 343 I HN 0.727 nan 8.210 nan 0.000 0.433 344 S N 0.197 115.909 115.700 0.020 0.000 2.423 344 S HA -0.157 4.314 4.470 0.001 0.000 0.231 344 S C 1.609 176.212 174.600 0.006 0.000 1.014 344 S CA 1.533 59.739 58.200 0.011 0.000 0.965 344 S CB -0.106 63.099 63.200 0.009 0.000 0.785 344 S HN 0.550 nan 8.310 nan 0.000 0.495 345 E N -0.216 119.995 120.200 0.018 0.000 2.372 345 E HA 0.048 4.399 4.350 0.001 0.000 0.201 345 E C 1.995 178.597 176.600 0.003 0.000 0.938 345 E CA 0.835 57.236 56.400 0.001 0.000 0.944 345 E CB -0.017 29.694 29.700 0.019 0.000 0.937 345 E HN 0.532 nan 8.360 nan 0.000 0.495 346 T N -1.482 113.130 114.554 0.097 0.000 3.129 346 T HA 0.075 4.425 4.350 0.001 0.000 0.251 346 T C 0.875 175.682 174.700 0.178 0.000 1.117 346 T CA 0.396 62.644 62.100 0.247 0.000 1.034 346 T CB -0.346 68.723 68.868 0.335 0.000 0.968 346 T HN 0.133 nan 8.240 nan 0.000 0.526 347 T N -2.188 112.401 114.554 0.058 0.000 2.883 347 T HA 0.820 5.170 4.350 0.001 0.000 0.284 347 T C 0.053 174.739 174.700 -0.023 0.000 1.041 347 T CA -0.403 61.718 62.100 0.034 0.000 1.007 347 T CB 1.841 70.720 68.868 0.019 0.000 1.220 347 T HN 0.629 nan 8.240 nan 0.000 0.552 348 G N 0.214 108.989 108.800 -0.043 0.000 2.356 348 G HA2 0.586 4.546 3.960 0.001 0.000 0.294 348 G HA3 0.586 4.546 3.960 0.001 0.000 0.294 348 G C -3.147 171.675 174.900 -0.131 0.000 1.423 348 G CA -0.922 44.136 45.100 -0.070 0.000 0.806 348 G HN 0.817 nan 8.290 nan 0.000 0.527 349 P HA 0.292 nan 4.420 nan 0.000 0.274 349 P C -1.132 175.827 177.300 -0.569 0.000 1.231 349 P CA -0.391 62.423 63.100 -0.477 0.000 0.790 349 P CB 1.398 32.686 31.700 -0.686 0.000 0.951 350 N N 1.414 119.752 118.700 -0.604 0.000 2.314 350 N HA 0.219 4.960 4.740 0.001 0.000 0.294 350 N C -0.942 174.284 175.510 -0.474 0.000 1.029 350 N CA -0.555 52.269 53.050 -0.376 0.000 0.845 350 N CB 0.768 39.122 38.487 -0.222 0.000 1.321 350 N HN 0.205 nan 8.380 nan 0.000 0.481 351 F N 1.252 121.204 119.950 0.003 0.000 2.647 351 F HA 0.264 4.792 4.527 0.001 0.000 0.300 351 F C 1.963 177.815 175.800 0.085 0.000 1.106 351 F CA -0.355 57.665 58.000 0.034 0.000 1.313 351 F CB 0.454 39.512 39.000 0.096 0.000 1.007 351 F HN 0.407 nan 8.300 nan 0.000 0.536 352 S N -0.629 115.140 115.700 0.115 0.000 2.419 352 S HA -0.220 4.251 4.470 0.001 0.000 0.235 352 S C 1.304 176.059 174.600 0.258 0.000 1.019 352 S CA 1.417 59.703 58.200 0.145 0.000 0.982 352 S CB -0.544 62.666 63.200 0.016 0.000 0.789 352 S HN 0.604 nan 8.310 nan 0.000 0.490 353 H N -0.804 118.351 119.070 0.141 0.000 2.529 353 H HA 0.326 4.883 4.556 0.001 0.000 0.277 353 H C 0.049 175.418 175.328 0.069 0.000 1.004 353 H CA -0.772 55.333 56.048 0.095 0.000 1.167 353 H CB 0.188 29.980 29.762 0.050 0.000 1.445 353 H HN 0.171 nan 8.280 nan 0.000 0.554 354 L N 1.644 122.960 121.223 0.154 0.000 2.426 354 L HA 0.225 4.566 4.340 0.001 0.000 0.271 354 L C 0.867 177.638 176.870 -0.165 0.000 1.169 354 L CA 0.037 54.825 54.840 -0.086 0.000 0.836 354 L CB 0.723 42.605 42.059 -0.296 0.000 1.112 354 L HN 0.142 nan 8.230 nan 0.000 0.465 355 G N 4.657 113.352 108.800 -0.175 0.000 2.546 355 G HA2 0.336 4.297 3.960 0.001 0.000 0.320 355 G HA3 0.336 4.297 3.960 0.001 0.000 0.320 355 G C -0.676 174.155 174.900 -0.116 0.000 0.984 355 G CA -0.392 44.668 45.100 -0.068 0.000 1.183 355 G HN 0.424 nan 8.290 nan 0.000 0.443 356 F N 1.685 121.659 119.950 0.040 0.000 2.412 356 F HA 0.435 4.962 4.527 0.001 0.000 0.348 356 F C 1.396 177.210 175.800 0.023 0.000 1.102 356 F CA -0.269 57.752 58.000 0.035 0.000 1.196 356 F CB 1.300 40.322 39.000 0.037 0.000 1.144 356 F HN 0.478 nan 8.300 nan 0.000 0.541 357 G N 0.957 109.884 108.800 0.210 0.000 2.594 357 G HA2 0.352 4.313 3.960 0.001 0.000 0.243 357 G HA3 0.352 4.313 3.960 0.001 0.000 0.243 357 G C 0.762 175.721 174.900 0.099 0.000 1.229 357 G CA -0.127 45.040 45.100 0.112 0.000 0.843 357 G HN 0.921 nan 8.290 nan 0.000 0.578 358 A N 0.558 123.343 122.820 -0.059 0.000 1.933 358 A HA -0.066 4.254 4.320 0.001 0.000 0.218 358 A C 1.699 179.211 177.584 -0.120 0.000 1.175 358 A CA 1.276 53.215 52.037 -0.163 0.000 0.628 358 A CB -0.340 18.432 19.000 -0.380 0.000 0.814 358 A HN 0.648 nan 8.150 nan 0.000 0.444 359 H N -0.329 118.845 119.070 0.174 0.000 2.537 359 H HA 0.137 4.694 4.556 0.001 0.000 0.295 359 H C 0.364 175.782 175.328 0.149 0.000 1.054 359 H CA -0.025 56.092 56.048 0.116 0.000 1.156 359 H CB -0.019 29.780 29.762 0.061 0.000 1.468 359 H HN 0.419 nan 8.280 nan 0.000 0.551 360 D N 0.001 120.600 120.400 0.331 0.000 2.263 360 D HA -0.119 4.522 4.640 0.001 0.000 0.208 360 D C 1.473 178.007 176.300 0.391 0.000 0.971 360 D CA 1.084 55.286 54.000 0.336 0.000 0.867 360 D CB -0.068 40.961 40.800 0.383 0.000 0.929 360 D HN 0.764 nan 8.370 nan 0.000 0.492 361 H N -2.554 116.663 119.070 0.246 0.000 2.542 361 H HA 0.327 4.883 4.556 0.001 0.000 0.283 361 H C -0.459 175.095 175.328 0.377 0.000 1.059 361 H CA -0.540 55.717 56.048 0.350 0.000 1.162 361 H CB 0.354 30.136 29.762 0.033 0.000 1.539 361 H HN -0.222 nan 8.280 nan 0.000 0.543 362 D N 1.131 121.439 120.400 -0.152 0.000 2.440 362 D HA 0.098 4.739 4.640 0.001 0.000 0.252 362 D C 0.242 176.566 176.300 0.039 0.000 1.180 362 D CA -0.615 53.317 54.000 -0.114 0.000 0.894 362 D CB 1.330 41.982 40.800 -0.248 0.000 1.111 362 D HN 0.192 nan 8.370 nan 0.000 0.544 363 L N 3.333 124.618 121.223 0.103 0.000 2.492 363 L HA 0.061 4.402 4.340 0.001 0.000 0.223 363 L C 1.985 178.948 176.870 0.155 0.000 1.132 363 L CA 0.396 55.285 54.840 0.082 0.000 0.850 363 L CB -0.183 41.919 42.059 0.073 0.000 0.966 363 L HN 0.441 nan 8.230 nan 0.000 0.454 364 L N -1.155 120.157 121.223 0.148 0.000 2.291 364 L HA -0.042 4.298 4.340 0.001 0.000 0.214 364 L C 1.725 178.635 176.870 0.068 0.000 1.120 364 L CA 1.648 56.571 54.840 0.137 0.000 0.799 364 L CB -0.320 41.788 42.059 0.081 0.000 0.925 364 L HN 0.229 nan 8.230 nan 0.000 0.446 365 L N -1.356 119.870 121.223 0.005 0.000 2.993 365 L HA 0.169 4.509 4.340 0.001 0.000 0.264 365 L C 1.474 178.337 176.870 -0.013 0.000 1.154 365 L CA 0.030 54.825 54.840 -0.075 0.000 0.972 365 L CB -0.137 41.730 42.059 -0.320 0.000 1.373 365 L HN 0.215 nan 8.230 nan 0.000 0.564 366 N N 0.061 118.804 118.700 0.071 0.000 2.467 366 N HA -0.133 4.608 4.740 0.001 0.000 0.184 366 N C 1.278 176.877 175.510 0.148 0.000 1.106 366 N CA 0.792 53.917 53.050 0.125 0.000 0.892 366 N CB -0.062 38.511 38.487 0.143 0.000 0.969 366 N HN 0.251 nan 8.380 nan 0.000 0.454 367 F N 1.296 121.221 119.950 -0.043 0.000 2.399 367 F HA 0.327 4.855 4.527 0.001 0.000 0.282 367 F C 0.353 176.145 175.800 -0.014 0.000 1.027 367 F CA -0.273 57.696 58.000 -0.051 0.000 1.333 367 F CB -0.518 38.428 39.000 -0.089 0.000 1.132 367 F HN 0.088 nan 8.300 nan 0.000 0.590 368 N N 1.718 120.459 118.700 0.068 0.000 2.648 368 N HA -0.270 4.470 4.740 0.001 0.000 0.296 368 N C -0.483 174.969 175.510 -0.097 0.000 1.414 368 N CA 0.703 53.755 53.050 0.003 0.000 0.968 368 N CB -0.177 38.307 38.487 -0.005 0.000 1.025 368 N HN 0.445 nan 8.380 nan 0.000 0.504 369 N N 2.261 120.937 118.700 -0.040 0.000 2.241 369 N HA 0.180 4.920 4.740 0.001 0.000 0.238 369 N C 0.774 176.276 175.510 -0.014 0.000 1.244 369 N CA 0.669 53.684 53.050 -0.059 0.000 0.880 369 N CB 1.137 39.582 38.487 -0.071 0.000 1.179 369 N HN 0.798 nan 8.380 nan 0.000 0.513 370 G N -0.449 108.351 108.800 0.001 0.000 2.273 370 G HA2 -0.009 3.952 3.960 0.001 0.000 0.162 370 G HA3 -0.009 3.952 3.960 0.001 0.000 0.162 370 G C 0.172 175.083 174.900 0.019 0.000 1.006 370 G CA -0.211 44.893 45.100 0.006 0.000 0.704 370 G HN 0.594 nan 8.290 nan 0.000 0.487 371 G N -1.048 107.772 108.800 0.033 0.000 2.548 371 G HA2 0.631 4.592 3.960 0.001 0.000 0.301 371 G HA3 0.631 4.592 3.960 0.001 0.000 0.301 371 G C -1.618 173.314 174.900 0.055 0.000 1.349 371 G CA -0.764 44.359 45.100 0.038 0.000 0.792 371 G HN 0.602 nan 8.290 nan 0.000 0.481 372 L N 1.173 122.425 121.223 0.048 0.000 2.418 372 L HA 0.509 4.850 4.340 0.001 0.000 0.265 372 L C -1.816 175.100 176.870 0.077 0.000 1.143 372 L CA -2.025 52.851 54.840 0.060 0.000 0.809 372 L CB 0.668 42.749 42.059 0.037 0.000 1.124 372 L HN 0.235 nan 8.230 nan 0.000 0.456 373 P HA 0.248 nan 4.420 nan 0.000 0.272 373 P C -0.468 176.830 177.300 -0.004 0.000 1.223 373 P CA -0.167 62.986 63.100 0.088 0.000 0.784 373 P CB 0.583 32.357 31.700 0.123 0.000 0.923 374 I N 1.282 121.827 120.570 -0.042 0.000 2.396 374 I HA 0.611 4.782 4.170 0.001 0.000 0.292 374 I C 0.954 177.001 176.117 -0.117 0.000 0.999 374 I CA 0.712 61.978 61.300 -0.057 0.000 1.310 374 I CB 0.695 38.670 38.000 -0.041 0.000 1.404 374 I HN 0.561 nan 8.210 nan 0.000 0.496 375 G N 4.476 113.217 108.800 -0.098 0.000 2.359 375 G HA2 0.003 3.964 3.960 0.001 0.000 0.314 375 G HA3 0.003 3.964 3.960 0.001 0.000 0.314 375 G C -1.431 173.414 174.900 -0.092 0.000 1.364 375 G CA -1.030 43.996 45.100 -0.123 0.000 0.978 375 G HN 0.546 nan 8.290 nan 0.000 0.615 376 E N 0.650 120.793 120.200 -0.095 0.000 2.265 376 E HA 0.326 4.677 4.350 0.001 0.000 0.272 376 E C 0.397 176.980 176.600 -0.028 0.000 1.067 376 E CA -0.015 56.352 56.400 -0.054 0.000 0.900 376 E CB 0.759 30.424 29.700 -0.058 0.000 1.017 376 E HN 0.400 nan 8.360 nan 0.000 0.431 377 R N 3.274 123.775 120.500 0.002 0.000 2.389 377 R HA 0.372 4.713 4.340 0.001 0.000 0.295 377 R C 0.205 176.548 176.300 0.072 0.000 1.075 377 R CA 0.052 56.172 56.100 0.033 0.000 1.005 377 R CB 0.154 30.475 30.300 0.035 0.000 0.987 377 R HN 0.555 nan 8.270 nan 0.000 0.452 378 I N -1.072 119.567 120.570 0.115 0.000 2.913 378 I HA 0.484 4.655 4.170 0.001 0.000 0.302 378 I C -0.873 175.373 176.117 0.216 0.000 1.246 378 I CA -1.224 60.184 61.300 0.180 0.000 1.010 378 I CB 2.017 40.189 38.000 0.286 0.000 1.259 378 I HN 0.419 nan 8.210 nan 0.000 0.434 379 I N 4.433 125.136 120.570 0.222 0.000 2.331 379 I HA 0.435 4.606 4.170 0.001 0.000 0.292 379 I C -0.549 175.767 176.117 0.330 0.000 0.998 379 I CA -0.921 60.524 61.300 0.241 0.000 1.267 379 I CB 1.838 39.933 38.000 0.157 0.000 1.386 379 I HN 0.310 nan 8.210 nan 0.000 0.476 380 V N 6.255 126.414 119.914 0.409 0.000 2.417 380 V HA 0.816 4.936 4.120 0.001 0.000 0.291 380 V C 0.118 176.468 176.094 0.427 0.000 1.024 380 V CA -0.275 62.310 62.300 0.475 0.000 0.861 380 V CB 1.315 33.485 31.823 0.577 0.000 0.985 380 V HN 0.884 nan 8.190 nan 0.000 0.436 381 A N 3.417 126.368 122.820 0.218 0.000 2.564 381 A HA 1.092 5.413 4.320 0.001 0.000 0.288 381 A C -0.076 177.321 177.584 -0.313 0.000 1.164 381 A CA -0.159 51.794 52.037 -0.140 0.000 0.712 381 A CB 2.089 21.055 19.000 -0.056 0.000 1.303 381 A HN 1.729 nan 8.150 nan 0.000 0.418 382 G N -0.728 107.720 108.800 -0.586 0.000 2.324 382 G HA2 0.490 4.451 3.960 0.001 0.000 0.293 382 G HA3 0.490 4.451 3.960 0.001 0.000 0.293 382 G C -1.558 173.183 174.900 -0.266 0.000 1.297 382 G CA -0.632 44.306 45.100 -0.271 0.000 0.853 382 G HN 0.771 nan 8.290 nan 0.000 0.535 383 R N -1.077 119.335 120.500 -0.147 0.000 2.803 383 R HA 0.717 5.057 4.340 0.001 0.000 0.276 383 R C -1.229 175.023 176.300 -0.079 0.000 0.978 383 R CA -0.693 55.227 56.100 -0.300 0.000 0.939 383 R CB 2.302 32.282 30.300 -0.535 0.000 1.179 383 R HN 0.425 nan 8.270 nan 0.000 0.472 384 V N 4.841 124.727 119.914 -0.048 0.000 2.350 384 V HA 0.335 4.456 4.120 0.001 0.000 0.285 384 V C -0.023 176.047 176.094 -0.040 0.000 1.014 384 V CA -0.615 61.686 62.300 0.002 0.000 0.831 384 V CB 1.188 33.052 31.823 0.068 0.000 1.000 384 V HN 0.578 nan 8.190 nan 0.000 0.433 385 V N 1.498 121.386 119.914 -0.044 0.000 3.103 385 V HA 0.850 4.971 4.120 0.001 0.000 0.318 385 V C -0.403 175.697 176.094 0.010 0.000 1.114 385 V CA -0.780 61.504 62.300 -0.026 0.000 1.020 385 V CB 2.193 33.989 31.823 -0.045 0.000 1.085 385 V HN 0.766 nan 8.190 nan 0.000 0.446 386 D N 0.465 120.892 120.400 0.045 0.000 2.478 386 D HA 0.250 4.891 4.640 0.001 0.000 0.263 386 D C 0.679 176.985 176.300 0.011 0.000 1.153 386 D CA -0.510 53.533 54.000 0.072 0.000 1.038 386 D CB 1.153 42.047 40.800 0.157 0.000 1.120 386 D HN 0.624 nan 8.370 nan 0.000 0.564 387 Q N -1.145 118.614 119.800 -0.067 0.000 2.437 387 Q HA -0.112 4.229 4.340 0.001 0.000 0.210 387 Q C 0.865 176.677 176.000 -0.313 0.000 0.972 387 Q CA 0.988 56.651 55.803 -0.233 0.000 0.903 387 Q CB -0.293 28.239 28.738 -0.344 0.000 0.967 387 Q HN 0.539 nan 8.270 nan 0.000 0.486 388 Y N -0.843 119.443 120.300 -0.023 0.000 2.511 388 Y HA 0.141 4.692 4.550 0.002 0.000 0.279 388 Y C 1.599 177.484 175.900 -0.025 0.000 1.157 388 Y CA 0.316 58.401 58.100 -0.026 0.000 1.300 388 Y CB 0.819 39.264 38.460 -0.026 0.000 1.052 388 Y HN 0.219 nan 8.280 nan 0.000 0.529 389 G N 0.603 109.452 108.800 0.082 0.000 2.175 389 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 389 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 389 G C 0.228 175.154 174.900 0.043 0.000 0.982 389 G CA -0.019 45.106 45.100 0.042 0.000 0.641 389 G HN 0.294 nan 8.290 nan 0.000 0.527 390 K N 1.214 121.658 120.400 0.073 0.000 2.172 390 K HA 0.525 4.845 4.320 0.001 0.000 0.276 390 K C -2.395 174.219 176.600 0.023 0.000 1.013 390 K CA -1.946 54.369 56.287 0.046 0.000 0.913 390 K CB 1.287 33.821 32.500 0.055 0.000 1.055 390 K HN 0.019 nan 8.250 nan 0.000 0.461 391 P HA -0.065 nan 4.420 nan 0.000 0.267 391 P C -1.073 176.232 177.300 0.009 0.000 1.200 391 P CA -0.339 62.746 63.100 -0.025 0.000 0.772 391 P CB 0.591 32.269 31.700 -0.036 0.000 0.855 392 V N 4.957 124.877 119.914 0.010 0.000 2.275 392 V HA 0.293 4.413 4.120 0.001 0.000 0.272 392 V C -2.000 174.121 176.094 0.045 0.000 1.028 392 V CA -1.646 60.682 62.300 0.046 0.000 0.810 392 V CB 1.020 32.881 31.823 0.063 0.000 1.043 392 V HN 0.570 nan 8.190 nan 0.000 0.453 393 P HA 0.358 nan 4.420 nan 0.000 0.284 393 P C -0.153 177.187 177.300 0.066 0.000 1.258 393 P CA -0.520 62.611 63.100 0.051 0.000 0.824 393 P CB 0.568 32.295 31.700 0.044 0.000 1.038 394 N N -2.603 116.139 118.700 0.070 0.000 2.740 394 N HA -0.140 4.600 4.740 0.001 0.000 0.248 394 N C -0.395 175.192 175.510 0.128 0.000 1.062 394 N CA 0.915 54.017 53.050 0.087 0.000 0.704 394 N CB -1.612 36.924 38.487 0.081 0.000 0.968 394 N HN 0.453 nan 8.380 nan 0.000 0.547 395 T N 0.094 114.725 114.554 0.129 0.000 2.918 395 T HA 0.581 4.932 4.350 0.001 0.000 0.286 395 T C -0.580 174.226 174.700 0.177 0.000 1.026 395 T CA -0.715 61.487 62.100 0.170 0.000 1.031 395 T CB 1.093 70.044 68.868 0.138 0.000 1.046 395 T HN 0.203 nan 8.240 nan 0.000 0.479 396 L N 5.175 126.532 121.223 0.223 0.000 2.319 396 L HA 0.582 4.923 4.340 0.001 0.000 0.280 396 L C -1.010 175.932 176.870 0.121 0.000 1.099 396 L CA 0.073 55.005 54.840 0.153 0.000 0.828 396 L CB 0.683 42.734 42.059 -0.013 0.000 1.150 396 L HN 0.373 nan 8.230 nan 0.000 0.442 397 V N 5.469 125.465 119.914 0.137 0.000 2.376 397 V HA 0.463 4.584 4.120 0.001 0.000 0.287 397 V C -0.248 175.985 176.094 0.232 0.000 1.015 397 V CA -0.694 61.709 62.300 0.172 0.000 0.834 397 V CB 1.289 33.187 31.823 0.126 0.000 1.001 397 V HN 0.769 nan 8.190 nan 0.000 0.428 398 E N 4.945 125.223 120.200 0.129 0.000 2.207 398 E HA 0.828 5.178 4.350 0.001 0.000 0.270 398 E C -0.703 175.819 176.600 -0.129 0.000 0.927 398 E CA -0.876 55.572 56.400 0.079 0.000 0.799 398 E CB 2.469 32.237 29.700 0.113 0.000 1.172 398 E HN 0.720 nan 8.360 nan 0.000 0.404 399 M N 0.434 119.877 119.600 -0.262 0.000 2.531 399 M HA 0.728 5.209 4.480 0.001 0.000 0.286 399 M C -2.007 174.241 176.300 -0.086 0.000 1.232 399 M CA -0.640 54.325 55.300 -0.558 0.000 0.877 399 M CB 1.326 33.068 32.600 -1.430 0.000 1.726 399 M HN 0.580 nan 8.290 nan 0.000 0.463 400 W N 0.756 121.871 121.300 -0.307 0.000 3.248 400 W HA 0.820 5.481 4.660 0.002 0.000 0.311 400 W C -1.834 174.641 176.519 -0.075 0.000 1.258 400 W CA -0.460 56.770 57.345 -0.193 0.000 1.191 400 W CB 0.715 30.071 29.460 -0.172 0.000 1.389 400 W HN 1.191 nan 8.180 nan 0.000 0.561 401 Q N 1.470 121.320 119.800 0.083 0.000 2.782 401 Q HA 0.786 5.126 4.340 0.001 0.000 0.308 401 Q C -1.325 174.752 176.000 0.128 0.000 0.883 401 Q CA -1.232 54.584 55.803 0.023 0.000 0.755 401 Q CB 1.445 30.177 28.738 -0.011 0.000 1.454 401 Q HN 0.957 nan 8.270 nan 0.000 0.452 402 A N 1.101 123.964 122.820 0.072 0.000 2.257 402 A HA 0.523 4.843 4.320 0.001 0.000 0.289 402 A C -0.030 177.626 177.584 0.121 0.000 1.095 402 A CA -0.042 52.053 52.037 0.098 0.000 0.836 402 A CB 0.053 19.083 19.000 0.049 0.000 1.111 402 A HN 0.813 nan 8.150 nan 0.000 0.497 403 N N -0.239 118.497 118.700 0.060 0.000 2.294 403 N HA 0.292 5.032 4.740 0.001 0.000 0.275 403 N C 0.900 176.290 175.510 -0.200 0.000 1.291 403 N CA 0.398 53.321 53.050 -0.211 0.000 0.933 403 N CB -0.077 38.340 38.487 -0.118 0.000 1.096 403 N HN 0.603 nan 8.380 nan 0.000 0.525 404 A N -1.912 120.759 122.820 -0.249 0.000 2.119 404 A HA 0.156 4.476 4.320 0.001 0.000 0.217 404 A C 1.632 179.185 177.584 -0.052 0.000 1.153 404 A CA 1.278 53.212 52.037 -0.172 0.000 0.692 404 A CB -1.141 17.751 19.000 -0.181 0.000 0.799 404 A HN 0.815 nan 8.150 nan 0.000 0.458 405 G N -2.412 106.388 108.800 0.000 0.000 3.393 405 G HA2 0.411 4.372 3.960 0.001 0.000 0.255 405 G HA3 0.411 4.372 3.960 0.001 0.000 0.255 405 G C 0.983 176.030 174.900 0.246 0.000 1.097 405 G CA 0.387 45.547 45.100 0.099 0.000 0.780 405 G HN 1.478 nan 8.290 nan 0.000 0.540 406 G N -0.144 108.779 108.800 0.206 0.000 2.157 406 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 406 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 406 G C 0.470 175.480 174.900 0.183 0.000 0.979 406 G CA 0.283 45.568 45.100 0.309 0.000 0.650 406 G HN 0.698 nan 8.290 nan 0.000 0.529 407 R N 1.268 121.853 120.500 0.142 0.000 2.410 407 R HA 0.614 4.954 4.340 0.001 0.000 0.288 407 R C 0.077 176.380 176.300 0.005 0.000 1.051 407 R CA -0.188 55.955 56.100 0.073 0.000 1.021 407 R CB 0.421 30.756 30.300 0.057 0.000 1.032 407 R HN 0.419 nan 8.270 nan 0.000 0.481 408 E N 2.655 122.832 120.200 -0.039 0.000 2.179 408 E HA 0.224 4.575 4.350 0.001 0.000 0.275 408 E C -0.623 175.989 176.600 0.020 0.000 0.945 408 E CA -0.899 55.493 56.400 -0.012 0.000 0.792 408 E CB 1.767 31.434 29.700 -0.054 0.000 1.125 408 E HN 0.356 nan 8.360 nan 0.000 0.397 409 R N 3.340 123.842 120.500 0.003 0.000 4.113 409 R HA -0.021 4.319 4.340 0.001 0.000 0.179 409 R C -0.711 175.606 176.300 0.028 0.000 1.781 409 R CA 0.322 56.403 56.100 -0.031 0.000 1.402 409 R CB -0.455 29.749 30.300 -0.160 0.000 1.375 409 R HN 0.410 nan 8.270 nan 0.000 0.786 410 H N 0.760 119.802 119.070 -0.046 0.000 2.954 410 H HA 0.123 4.680 4.556 0.001 0.000 0.361 410 H C -0.035 175.278 175.328 -0.025 0.000 1.122 410 H CA -0.693 55.331 56.048 -0.041 0.000 1.217 410 H CB 1.617 31.352 29.762 -0.044 0.000 1.776 410 H HN 0.060 nan 8.280 nan 0.000 0.533 411 K N 2.371 122.752 120.400 -0.033 0.000 2.127 411 K HA -0.151 4.170 4.320 0.001 0.000 0.208 411 K C 1.240 177.952 176.600 0.187 0.000 1.047 411 K CA 2.164 58.482 56.287 0.051 0.000 0.927 411 K CB -0.093 32.386 32.500 -0.034 0.000 0.716 411 K HN 0.616 nan 8.250 nan 0.000 0.450 412 N N 0.221 119.191 118.700 0.449 0.000 2.515 412 N HA -0.084 4.657 4.740 0.001 0.000 0.185 412 N C -0.291 175.267 175.510 0.080 0.000 1.109 412 N CA 0.165 53.330 53.050 0.192 0.000 0.903 412 N CB 0.115 38.649 38.487 0.079 0.000 0.969 412 N HN 0.100 nan 8.380 nan 0.000 0.450 413 D N 0.810 121.264 120.400 0.091 0.000 2.365 413 D HA 0.112 4.753 4.640 0.001 0.000 0.237 413 D C 0.195 176.530 176.300 0.058 0.000 1.190 413 D CA -0.267 53.752 54.000 0.033 0.000 0.867 413 D CB 0.487 41.283 40.800 -0.007 0.000 1.050 413 D HN -0.094 nan 8.370 nan 0.000 0.491 414 R N 3.235 123.774 120.500 0.066 0.000 2.507 414 R HA 0.057 4.398 4.340 0.001 0.000 0.298 414 R C -0.129 176.232 176.300 0.102 0.000 0.999 414 R CA -0.654 55.485 56.100 0.065 0.000 1.082 414 R CB -1.104 29.227 30.300 0.052 0.000 1.246 414 R HN 0.452 nan 8.270 nan 0.000 0.553 415 Y N 2.164 122.448 120.300 -0.026 0.000 2.702 415 Y HA -0.104 4.447 4.550 0.001 0.000 0.336 415 Y C 1.589 177.489 175.900 0.001 0.000 1.235 415 Y CA -0.429 57.659 58.100 -0.019 0.000 1.492 415 Y CB 0.744 39.180 38.460 -0.041 0.000 1.308 415 Y HN 0.126 nan 8.280 nan 0.000 0.589 416 L N 3.022 123.966 121.223 -0.464 0.000 2.465 416 L HA 0.347 4.688 4.340 0.001 0.000 0.224 416 L C 0.957 177.517 176.870 -0.516 0.000 1.145 416 L CA 0.529 55.128 54.840 -0.402 0.000 0.834 416 L CB -0.770 41.149 42.059 -0.234 0.000 0.944 416 L HN 0.611 nan 8.230 nan 0.000 0.451 417 A N 2.241 124.522 122.820 -0.898 0.000 2.488 417 A HA 0.454 4.775 4.320 0.001 0.000 0.249 417 A C -2.047 175.416 177.584 -0.202 0.000 1.083 417 A CA -1.037 50.741 52.037 -0.432 0.000 0.768 417 A CB -0.541 18.302 19.000 -0.262 0.000 1.017 417 A HN 0.255 nan 8.150 nan 0.000 0.496 418 P HA 0.286 nan 4.420 nan 0.000 0.276 418 P C -0.387 176.898 177.300 -0.024 0.000 1.252 418 P CA -0.360 62.704 63.100 -0.060 0.000 0.802 418 P CB 0.636 32.311 31.700 -0.042 0.000 1.035 419 L N 0.851 122.072 121.223 -0.004 0.000 2.452 419 L HA 0.171 4.512 4.340 0.001 0.000 0.267 419 L C 1.078 177.967 176.870 0.032 0.000 1.188 419 L CA 0.158 55.010 54.840 0.019 0.000 0.821 419 L CB -0.028 42.045 42.059 0.023 0.000 1.102 419 L HN 0.377 nan 8.230 nan 0.000 0.470 420 D N 3.344 123.777 120.400 0.055 0.000 2.373 420 D HA 0.178 4.819 4.640 0.001 0.000 0.227 420 D C -1.620 174.760 176.300 0.134 0.000 1.091 420 D CA -2.021 52.027 54.000 0.080 0.000 0.840 420 D CB 1.722 42.565 40.800 0.073 0.000 1.060 420 D HN 0.194 nan 8.370 nan 0.000 0.502 421 P HA -0.121 nan 4.420 nan 0.000 0.220 421 P C -0.006 177.485 177.300 0.319 0.000 1.144 421 P CA 0.918 64.140 63.100 0.204 0.000 0.800 421 P CB 0.221 31.998 31.700 0.129 0.000 0.772 422 N N -1.557 117.306 118.700 0.272 0.000 2.327 422 N HA 0.220 4.961 4.740 0.001 0.000 0.231 422 N C -0.639 175.128 175.510 0.428 0.000 1.130 422 N CA -0.249 53.000 53.050 0.331 0.000 0.845 422 N CB -0.176 38.432 38.487 0.201 0.000 1.073 422 N HN 0.118 nan 8.380 nan 0.000 0.496 423 F N -1.127 118.890 119.950 0.113 0.000 2.588 423 F HA 0.523 5.050 4.527 0.001 0.000 0.314 423 F C 0.775 176.166 175.800 -0.682 0.000 1.134 423 F CA -0.892 57.034 58.000 -0.124 0.000 0.961 423 F CB 1.457 40.405 39.000 -0.087 0.000 1.239 423 F HN -0.073 nan 8.300 nan 0.000 0.448 424 G N 1.618 109.635 108.800 -1.305 0.000 2.641 424 G HA2 0.364 4.324 3.960 0.001 0.000 0.207 424 G HA3 0.364 4.324 3.960 0.001 0.000 0.207 424 G C 0.993 175.321 174.900 -0.953 0.000 1.137 424 G CA 0.221 44.509 45.100 -1.352 0.000 0.824 424 G HN 1.765 nan 8.290 nan 0.000 0.547 425 G N -1.112 106.888 108.800 -1.334 0.000 2.142 425 G HA2 -0.065 3.896 3.960 0.001 0.000 0.225 425 G HA3 -0.065 3.896 3.960 0.001 0.000 0.225 425 G C -0.174 174.573 174.900 -0.255 0.000 1.015 425 G CA 0.126 44.819 45.100 -0.678 0.000 0.716 425 G HN 1.072 nan 8.290 nan 0.000 0.508 426 V N -0.962 118.811 119.914 -0.236 0.000 2.925 426 V HA 0.998 5.119 4.120 0.001 0.000 0.311 426 V C 0.535 176.592 176.094 -0.062 0.000 1.104 426 V CA -0.091 62.156 62.300 -0.087 0.000 0.954 426 V CB 2.049 33.835 31.823 -0.060 0.000 1.022 426 V HN 1.330 nan 8.190 nan 0.000 0.427 427 G N 2.506 111.280 108.800 -0.044 0.000 2.677 427 G HA2 0.876 4.837 3.960 0.001 0.000 0.291 427 G HA3 0.876 4.837 3.960 0.001 0.000 0.291 427 G C -1.453 173.574 174.900 0.211 0.000 1.435 427 G CA -0.818 44.331 45.100 0.081 0.000 0.826 427 G HN 0.919 nan 8.290 nan 0.000 0.491 431 T N -0.852 113.722 114.554 0.034 0.000 2.900 431 T HA 0.502 4.853 4.350 0.001 0.000 0.307 431 T C 0.086 174.815 174.700 0.047 0.000 1.065 431 T CA -0.244 61.904 62.100 0.079 0.000 1.105 431 T CB 0.636 69.569 68.868 0.109 0.000 0.979 431 T HN 0.641 nan 8.240 nan 0.000 0.544 432 D N 1.055 121.496 120.400 0.069 0.000 2.425 432 D HA 0.198 4.838 4.640 0.001 0.000 0.274 432 D C 1.451 177.793 176.300 0.070 0.000 1.242 432 D CA -0.741 53.295 54.000 0.060 0.000 1.060 432 D CB -0.253 40.593 40.800 0.077 0.000 1.112 432 D HN 0.384 nan 8.370 nan 0.000 0.561 433 S N -1.168 114.573 115.700 0.068 0.000 2.402 433 S HA -0.158 4.313 4.470 0.001 0.000 0.233 433 S C 0.878 175.518 174.600 0.065 0.000 1.030 433 S CA 1.337 59.573 58.200 0.061 0.000 1.003 433 S CB -0.335 62.899 63.200 0.056 0.000 0.813 433 S HN 0.490 nan 8.310 nan 0.000 0.477 434 D N -0.091 120.373 120.400 0.106 0.000 2.395 434 D HA 0.269 4.909 4.640 0.001 0.000 0.226 434 D C 1.219 177.475 176.300 -0.073 0.000 1.146 434 D CA 0.383 54.442 54.000 0.099 0.000 0.830 434 D CB 0.209 41.172 40.800 0.273 0.000 0.958 434 D HN 0.462 nan 8.370 nan 0.000 0.501 435 G N 0.904 109.674 108.800 -0.051 0.000 2.175 435 G HA2 -0.330 3.631 3.960 0.001 0.000 0.265 435 G HA3 -0.330 3.631 3.960 0.001 0.000 0.265 435 G C 0.131 174.920 174.900 -0.185 0.000 0.979 435 G CA 0.276 45.307 45.100 -0.115 0.000 0.663 435 G HN 0.369 nan 8.290 nan 0.000 0.533 436 Y N -0.207 120.118 120.300 0.043 0.000 2.307 436 Y HA 0.582 5.132 4.550 0.001 0.000 0.324 436 Y C 0.723 176.651 175.900 0.046 0.000 1.238 436 Y CA -0.020 58.080 58.100 -0.000 0.000 1.280 436 Y CB 0.795 39.220 38.460 -0.057 0.000 1.248 436 Y HN 0.433 nan 8.280 nan 0.000 0.508 437 Y N -1.261 119.125 120.300 0.144 0.000 2.644 437 Y HA 0.815 5.365 4.550 0.001 0.000 0.338 437 Y C -1.000 174.893 175.900 -0.012 0.000 1.119 437 Y CA -1.493 56.599 58.100 -0.014 0.000 1.060 437 Y CB 1.629 40.082 38.460 -0.012 0.000 1.294 437 Y HN 0.477 nan 8.280 nan 0.000 0.472 438 S N 0.795 116.451 115.700 -0.074 0.000 2.543 438 S HA 0.794 5.265 4.470 0.001 0.000 0.274 438 S C -1.983 172.509 174.600 -0.180 0.000 1.149 438 S CA -0.739 57.429 58.200 -0.053 0.000 0.866 438 S CB 1.162 64.363 63.200 0.001 0.000 1.111 438 S HN 0.691 nan 8.310 nan 0.000 0.457 439 F N 0.708 120.875 119.950 0.362 0.000 2.588 439 F HA 0.709 5.237 4.527 0.001 0.000 0.314 439 F C 0.295 176.224 175.800 0.215 0.000 1.069 439 F CA -0.797 57.386 58.000 0.306 0.000 0.931 439 F CB 2.342 41.523 39.000 0.301 0.000 1.260 439 F HN 0.703 nan 8.300 nan 0.000 0.465 440 R N 1.028 121.743 120.500 0.358 0.000 2.670 440 R HA 0.760 5.101 4.340 0.001 0.000 0.289 440 R C -0.994 175.450 176.300 0.239 0.000 0.965 440 R CA -0.156 56.090 56.100 0.244 0.000 0.899 440 R CB 2.176 32.560 30.300 0.140 0.000 1.173 440 R HN 0.860 nan 8.270 nan 0.000 0.456 441 T N 2.407 117.095 114.554 0.222 0.000 2.649 441 T HA 0.451 4.802 4.350 0.001 0.000 0.305 441 T C -1.650 173.141 174.700 0.152 0.000 1.409 441 T CA -0.590 61.651 62.100 0.236 0.000 1.021 441 T CB 0.652 69.670 68.868 0.250 0.000 1.726 441 T HN 0.506 nan 8.240 nan 0.000 0.475 442 I N -0.054 120.559 120.570 0.073 0.000 2.646 442 I HA 0.681 4.851 4.170 0.001 0.000 0.299 442 I C -0.210 175.824 176.117 -0.138 0.000 1.036 442 I CA -1.069 60.179 61.300 -0.088 0.000 1.074 442 I CB 1.531 39.381 38.000 -0.249 0.000 1.258 442 I HN 0.598 nan 8.210 nan 0.000 0.430 443 K N 5.944 126.238 120.400 -0.177 0.000 2.419 443 K HA 0.238 4.558 4.320 0.001 0.000 0.282 443 K C -2.167 174.263 176.600 -0.284 0.000 1.056 443 K CA -1.304 54.797 56.287 -0.309 0.000 1.035 443 K CB 0.350 32.594 32.500 -0.427 0.000 0.921 443 K HN 0.514 nan 8.250 nan 0.000 0.472 444 P HA 0.026 nan 4.420 nan 0.000 0.269 444 P C -0.193 177.035 177.300 -0.120 0.000 1.215 444 P CA -0.258 62.752 63.100 -0.149 0.000 0.780 444 P CB 0.883 32.526 31.700 -0.094 0.000 0.898 445 G N 1.740 110.521 108.800 -0.031 0.000 2.462 445 G HA2 0.557 4.517 3.960 0.001 0.000 0.319 445 G HA3 0.557 4.517 3.960 0.001 0.000 0.319 445 G C -2.689 172.295 174.900 0.140 0.000 1.171 445 G CA -1.577 43.546 45.100 0.039 0.000 0.920 445 G HN 0.314 nan 8.290 nan 0.000 0.499 446 P HA 0.374 nan 4.420 nan 0.000 0.274 446 P C -1.267 176.230 177.300 0.329 0.000 1.256 446 P CA -0.141 63.064 63.100 0.175 0.000 0.795 446 P CB 0.466 32.276 31.700 0.184 0.000 1.038 447 Y N -3.744 116.667 120.300 0.184 0.000 2.624 447 Y HA 0.700 5.251 4.550 0.002 0.000 0.334 447 Y C -3.177 172.538 175.900 -0.309 0.000 1.155 447 Y CA -3.315 54.701 58.100 -0.139 0.000 1.046 447 Y CB 0.183 38.474 38.460 -0.281 0.000 1.316 447 Y HN 0.157 nan 8.280 nan 0.000 0.457 448 P HA 0.293 nan 4.420 nan 0.000 0.279 448 P C -1.122 176.101 177.300 -0.127 0.000 1.252 448 P CA 0.018 62.566 63.100 -0.920 0.000 0.811 448 P CB 1.124 31.982 31.700 -1.403 0.000 1.035 449 W N -0.259 120.825 121.300 -0.361 0.000 3.146 449 W HA 0.400 5.060 4.660 0.000 0.000 0.319 449 W C -1.376 175.069 176.519 -0.122 0.000 1.258 449 W CA -1.005 56.255 57.345 -0.142 0.000 1.189 449 W CB 0.472 29.930 29.460 -0.003 0.000 1.412 449 W HN 0.167 nan 8.180 nan 0.000 0.567 450 R N 2.821 123.263 120.500 -0.096 0.000 2.429 450 R HA 0.120 4.461 4.340 0.001 0.000 0.302 450 R C -0.044 175.983 176.300 -0.455 0.000 1.268 450 R CA 0.225 56.173 56.100 -0.252 0.000 1.090 450 R CB 0.168 30.410 30.300 -0.097 0.000 1.102 450 R HN 0.510 nan 8.270 nan 0.000 0.522 451 N N 1.045 119.294 118.700 -0.751 0.000 2.927 451 N HA 0.127 4.867 4.740 0.001 0.000 0.156 451 N C 0.450 175.699 175.510 -0.436 0.000 1.474 451 N CA 0.296 52.888 53.050 -0.764 0.000 1.124 451 N CB 0.094 37.666 38.487 -1.525 0.000 1.132 451 N HN 0.363 nan 8.380 nan 0.000 0.444 452 G N -0.167 108.386 108.800 -0.411 0.000 2.599 452 G HA2 0.303 4.264 3.960 0.001 0.000 0.264 452 G HA3 0.303 4.264 3.960 0.001 0.000 0.264 452 G C -1.810 172.964 174.900 -0.210 0.000 1.200 452 G CA -0.706 44.259 45.100 -0.224 0.000 0.896 452 G HN 0.358 nan 8.290 nan 0.000 0.536 453 P HA -0.008 nan 4.420 nan 0.000 0.230 453 P C 0.504 177.763 177.300 -0.069 0.000 1.158 453 P CA 0.983 64.027 63.100 -0.092 0.000 0.769 453 P CB 0.385 32.057 31.700 -0.046 0.000 0.807 454 N N -0.284 118.389 118.700 -0.045 0.000 2.646 454 N HA 0.069 4.810 4.740 0.001 0.000 0.296 454 N C -1.387 174.196 175.510 0.121 0.000 1.886 454 N CA -0.159 52.934 53.050 0.071 0.000 0.855 454 N CB -0.197 38.381 38.487 0.152 0.000 1.336 454 N HN -0.256 nan 8.380 nan 0.000 0.496 455 D N 0.140 120.473 120.400 -0.112 0.000 2.210 455 D HA 0.352 4.993 4.640 0.001 0.000 0.249 455 D C -0.624 175.646 176.300 -0.050 0.000 1.062 455 D CA 0.274 54.240 54.000 -0.056 0.000 0.891 455 D CB 0.752 41.316 40.800 -0.394 0.000 1.186 455 D HN 0.210 nan 8.370 nan 0.000 0.432 456 W N 1.943 123.346 121.300 0.172 0.000 2.781 456 W HA 0.305 4.966 4.660 0.001 0.000 0.333 456 W C 0.084 176.637 176.519 0.057 0.000 1.047 456 W CA -0.873 56.561 57.345 0.149 0.000 1.236 456 W CB 1.144 30.623 29.460 0.032 0.000 1.394 456 W HN -0.101 nan 8.180 nan 0.000 0.466 457 R N 2.980 123.457 120.500 -0.039 0.000 2.389 457 R HA 0.306 4.647 4.340 0.001 0.000 0.295 457 R C -2.261 173.956 176.300 -0.138 0.000 1.075 457 R CA -2.172 53.733 56.100 -0.325 0.000 1.005 457 R CB -0.030 29.747 30.300 -0.872 0.000 0.987 457 R HN 0.092 nan 8.270 nan 0.000 0.452 458 P HA -0.028 nan 4.420 nan 0.000 0.269 458 P C -0.537 176.887 177.300 0.206 0.000 1.217 458 P CA 0.045 63.178 63.100 0.054 0.000 0.783 458 P CB 0.498 32.224 31.700 0.043 0.000 0.898 459 A N 3.006 125.939 122.820 0.188 0.000 2.567 459 A HA 0.271 4.591 4.320 0.001 0.000 0.240 459 A C 0.375 178.161 177.584 0.337 0.000 1.053 459 A CA 0.704 52.849 52.037 0.179 0.000 0.755 459 A CB -0.728 18.317 19.000 0.075 0.000 0.978 459 A HN 0.773 nan 8.150 nan 0.000 0.507 460 H N -0.466 118.617 119.070 0.022 0.000 3.014 460 H HA 0.669 5.226 4.556 0.001 0.000 0.337 460 H C -1.915 173.256 175.328 -0.261 0.000 1.320 460 H CA -1.124 54.794 56.048 -0.216 0.000 1.128 460 H CB 1.001 30.476 29.762 -0.478 0.000 1.862 460 H HN 0.454 nan 8.280 nan 0.000 0.536 461 I N 2.078 122.439 120.570 -0.348 0.000 2.498 461 I HA 0.202 4.373 4.170 0.001 0.000 0.290 461 I C -0.063 175.786 176.117 -0.448 0.000 1.032 461 I CA -0.615 60.479 61.300 -0.345 0.000 1.073 461 I CB 1.879 39.767 38.000 -0.186 0.000 1.251 461 I HN 0.456 nan 8.210 nan 0.000 0.426 462 H N 5.401 124.053 119.070 -0.696 0.000 2.505 462 H HA 0.431 4.988 4.556 0.002 0.000 0.351 462 H C -1.251 173.515 175.328 -0.937 0.000 1.151 462 H CA 0.131 55.609 56.048 -0.950 0.000 1.339 462 H CB 1.578 30.142 29.762 -1.996 0.000 1.483 462 H HN 0.282 nan 8.280 nan 0.000 0.558 463 F N -0.462 119.178 119.950 -0.516 0.000 2.578 463 F HA 0.430 4.958 4.527 0.002 0.000 0.311 463 F C 0.408 176.202 175.800 -0.010 0.000 1.094 463 F CA -0.603 57.273 58.000 -0.206 0.000 0.923 463 F CB 2.445 41.409 39.000 -0.061 0.000 1.230 463 F HN 0.570 nan 8.300 nan 0.000 0.450 464 G N 2.926 111.882 108.800 0.260 0.000 2.566 464 G HA2 0.734 4.695 3.960 0.001 0.000 0.311 464 G HA3 0.734 4.695 3.960 0.001 0.000 0.311 464 G C -1.876 173.153 174.900 0.215 0.000 1.322 464 G CA -0.591 44.677 45.100 0.281 0.000 0.969 464 G HN 0.405 nan 8.290 nan 0.000 0.490 465 I N 1.241 121.919 120.570 0.179 0.000 2.569 465 I HA 0.269 4.439 4.170 0.001 0.000 0.290 465 I C 1.120 177.315 176.117 0.130 0.000 1.088 465 I CA -0.622 60.768 61.300 0.149 0.000 1.047 465 I CB 2.342 40.422 38.000 0.133 0.000 1.237 465 I HN 0.564 nan 8.210 nan 0.000 0.421 466 S N 3.560 119.347 115.700 0.145 0.000 2.356 466 S HA 0.451 4.922 4.470 0.001 0.000 0.219 466 S C 1.178 175.851 174.600 0.120 0.000 1.036 466 S CA 0.420 58.721 58.200 0.169 0.000 0.965 466 S CB -0.567 62.824 63.200 0.317 0.000 0.864 466 S HN 1.408 nan 8.310 nan 0.000 0.471 467 G N 2.330 111.205 108.800 0.126 0.000 2.698 467 G HA2 -0.172 3.789 3.960 0.001 0.000 0.233 467 G HA3 -0.172 3.789 3.960 0.001 0.000 0.233 467 G C -1.981 172.971 174.900 0.086 0.000 1.352 467 G CA -0.153 45.005 45.100 0.097 0.000 0.879 467 G HN 0.398 nan 8.290 nan 0.000 0.567 468 P HA 0.156 nan 4.420 nan 0.000 0.236 468 P C 0.714 178.036 177.300 0.036 0.000 1.177 468 P CA 1.789 64.951 63.100 0.102 0.000 0.773 468 P CB 0.139 31.976 31.700 0.228 0.000 0.878 469 S N -1.059 114.577 115.700 -0.107 0.000 2.625 469 S HA 0.383 4.854 4.470 0.001 0.000 0.271 469 S C 0.916 175.391 174.600 -0.208 0.000 1.161 469 S CA -0.756 57.323 58.200 -0.201 0.000 0.820 469 S CB 0.542 63.484 63.200 -0.430 0.000 1.137 469 S HN -0.021 nan 8.310 nan 0.000 0.470 470 I N -0.979 119.497 120.570 -0.157 0.000 2.676 470 I HA 0.202 4.373 4.170 0.001 0.000 0.259 470 I C 2.188 178.208 176.117 -0.161 0.000 1.194 470 I CA 1.146 62.383 61.300 -0.105 0.000 1.473 470 I CB -0.680 37.287 38.000 -0.055 0.000 1.096 470 I HN 0.681 nan 8.210 nan 0.000 0.443 471 A N 1.969 124.616 122.820 -0.288 0.000 1.972 471 A HA -0.173 4.148 4.320 0.001 0.000 0.219 471 A C 2.410 179.816 177.584 -0.296 0.000 1.169 471 A CA 2.330 54.182 52.037 -0.308 0.000 0.635 471 A CB -1.254 17.460 19.000 -0.475 0.000 0.810 471 A HN 0.669 nan 8.150 nan 0.000 0.446 472 T N -2.442 111.895 114.554 -0.362 0.000 3.065 472 T HA 0.151 4.502 4.350 0.001 0.000 0.252 472 T C 0.816 175.485 174.700 -0.052 0.000 1.099 472 T CA 0.484 62.474 62.100 -0.184 0.000 1.063 472 T CB -0.324 68.448 68.868 -0.160 0.000 0.948 472 T HN 0.396 nan 8.240 nan 0.000 0.506 473 K N 1.488 121.861 120.400 -0.044 0.000 2.469 473 K HA 0.375 4.695 4.320 0.001 0.000 0.274 473 K C -0.794 175.830 176.600 0.040 0.000 0.983 473 K CA -0.413 55.887 56.287 0.022 0.000 0.974 473 K CB 0.205 32.724 32.500 0.031 0.000 0.913 473 K HN 0.325 nan 8.250 nan 0.000 0.493 474 L N 4.494 125.765 121.223 0.079 0.000 2.513 474 L HA 0.539 4.879 4.340 0.001 0.000 0.261 474 L C -1.659 175.290 176.870 0.131 0.000 0.945 474 L CA -0.460 54.437 54.840 0.094 0.000 0.848 474 L CB 1.592 43.716 42.059 0.109 0.000 1.334 474 L HN 0.813 nan 8.230 nan 0.000 0.407 475 I N 3.267 123.919 120.570 0.137 0.000 2.493 475 I HA 0.671 4.842 4.170 0.001 0.000 0.298 475 I C -0.140 176.065 176.117 0.147 0.000 0.998 475 I CA -0.154 61.254 61.300 0.181 0.000 1.137 475 I CB 2.195 40.330 38.000 0.225 0.000 1.310 475 I HN 0.744 nan 8.210 nan 0.000 0.445 476 T N 4.307 118.938 114.554 0.129 0.000 2.645 476 T HA 0.463 4.814 4.350 0.001 0.000 0.300 476 T C -1.829 172.838 174.700 -0.055 0.000 1.210 476 T CA -0.502 61.639 62.100 0.069 0.000 1.034 476 T CB 1.748 70.682 68.868 0.111 0.000 1.537 476 T HN 0.588 nan 8.240 nan 0.000 0.492 477 Q N 1.137 120.823 119.800 -0.189 0.000 2.347 477 Q HA 0.601 4.942 4.340 0.001 0.000 0.271 477 Q C -1.200 174.354 176.000 -0.743 0.000 1.064 477 Q CA -0.705 54.779 55.803 -0.531 0.000 0.800 477 Q CB 2.942 31.195 28.738 -0.808 0.000 1.304 477 Q HN 0.661 nan 8.270 nan 0.000 0.438 478 L N 1.886 122.569 121.223 -0.899 0.000 2.325 478 L HA 0.564 4.905 4.340 0.001 0.000 0.279 478 L C -1.584 174.574 176.870 -1.187 0.000 1.054 478 L CA -0.373 53.728 54.840 -1.231 0.000 0.804 478 L CB 0.650 41.789 42.059 -1.533 0.000 1.200 478 L HN 0.639 nan 8.230 nan 0.000 0.436 479 Y N 2.545 122.472 120.300 -0.622 0.000 2.659 479 Y HA 0.526 5.077 4.550 0.002 0.000 0.333 479 Y C -0.856 174.650 175.900 -0.656 0.000 1.064 479 Y CA -0.531 57.286 58.100 -0.470 0.000 1.141 479 Y CB 1.749 40.064 38.460 -0.242 0.000 1.316 479 Y HN 0.376 nan 8.280 nan 0.000 0.509 480 F N 0.566 120.494 119.950 -0.037 0.000 2.444 480 F HA 0.265 4.793 4.527 0.001 0.000 0.342 480 F C 0.279 176.078 175.800 -0.003 0.000 1.121 480 F CA -1.022 56.894 58.000 -0.141 0.000 0.997 480 F CB 1.315 40.149 39.000 -0.277 0.000 1.130 480 F HN 0.402 nan 8.300 nan 0.000 0.454 481 E N 1.851 122.192 120.200 0.235 0.000 2.708 481 E HA 0.129 4.480 4.350 0.001 0.000 0.260 481 E C 1.245 177.942 176.600 0.163 0.000 0.937 481 E CA 1.312 57.831 56.400 0.197 0.000 0.953 481 E CB 0.269 30.130 29.700 0.268 0.000 0.915 481 E HN 0.953 nan 8.360 nan 0.000 0.487 482 G N 4.212 113.069 108.800 0.096 0.000 2.245 482 G HA2 -0.332 3.628 3.960 0.001 0.000 0.264 482 G HA3 -0.332 3.628 3.960 0.001 0.000 0.264 482 G C 0.191 175.116 174.900 0.042 0.000 0.985 482 G CA 0.268 45.405 45.100 0.062 0.000 0.625 482 G HN 0.746 nan 8.290 nan 0.000 0.536 483 D N 1.864 122.299 120.400 0.058 0.000 2.554 483 D HA 0.134 4.775 4.640 0.001 0.000 0.251 483 D C -0.037 176.256 176.300 -0.011 0.000 1.213 483 D CA -0.386 53.633 54.000 0.032 0.000 0.900 483 D CB 1.084 41.923 40.800 0.065 0.000 1.135 483 D HN 0.296 nan 8.370 nan 0.000 0.522 484 P HA -0.048 nan 4.420 nan 0.000 0.237 484 P C 1.532 178.801 177.300 -0.053 0.000 1.178 484 P CA 0.312 63.389 63.100 -0.039 0.000 0.766 484 P CB 0.301 31.977 31.700 -0.040 0.000 0.876 485 L N -1.035 120.156 121.223 -0.052 0.000 2.552 485 L HA 0.021 4.362 4.340 0.001 0.000 0.227 485 L C 2.442 179.253 176.870 -0.098 0.000 1.146 485 L CA 0.357 55.164 54.840 -0.053 0.000 0.858 485 L CB -0.569 41.476 42.059 -0.023 0.000 0.969 485 L HN -0.129 nan 8.230 nan 0.000 0.451 486 I N 0.877 121.365 120.570 -0.137 0.000 2.179 486 I HA -0.176 3.995 4.170 0.001 0.000 0.242 486 I C -0.260 175.725 176.117 -0.220 0.000 1.088 486 I CA 1.258 62.402 61.300 -0.260 0.000 1.357 486 I CB -1.324 36.510 38.000 -0.278 0.000 1.051 486 I HN 0.224 nan 8.210 nan 0.000 0.409 487 P HA -0.081 nan 4.420 nan 0.000 0.237 487 P C 1.289 178.536 177.300 -0.088 0.000 1.178 487 P CA 1.321 64.352 63.100 -0.115 0.000 0.766 487 P CB 0.013 31.664 31.700 -0.082 0.000 0.876 488 M N -1.593 117.964 119.600 -0.072 0.000 2.428 488 M HA 0.093 4.574 4.480 0.001 0.000 0.239 488 M C 0.935 177.223 176.300 -0.020 0.000 1.121 488 M CA -0.052 55.228 55.300 -0.034 0.000 1.019 488 M CB -0.071 32.524 32.600 -0.009 0.000 1.485 488 M HN -0.093 nan 8.290 nan 0.000 0.484 489 C N 3.480 122.740 119.300 -0.067 0.000 2.482 489 C HA 0.244 4.705 4.460 0.001 0.000 0.378 489 C C -1.130 173.838 174.990 -0.037 0.000 1.284 489 C CA -1.452 57.542 59.018 -0.041 0.000 1.826 489 C CB 0.385 28.033 27.740 -0.154 0.000 2.473 489 C HN 0.250 nan 8.230 nan 0.000 0.562 490 P HA -0.052 nan 4.420 nan 0.000 0.223 490 P C 1.415 178.708 177.300 -0.013 0.000 1.151 490 P CA 1.337 64.475 63.100 0.064 0.000 0.787 490 P CB 0.009 31.803 31.700 0.157 0.000 0.788 491 I N -1.392 119.092 120.570 -0.143 0.000 2.286 491 I HA -0.146 4.025 4.170 0.001 0.000 0.245 491 I C 2.094 178.082 176.117 -0.215 0.000 1.104 491 I CA 1.167 62.255 61.300 -0.355 0.000 1.397 491 I CB -0.602 37.025 38.000 -0.622 0.000 1.072 491 I HN -0.156 nan 8.210 nan 0.000 0.417 492 V N 1.200 120.972 119.914 -0.236 0.000 2.307 492 V HA -0.248 3.873 4.120 0.001 0.000 0.245 492 V C 2.138 178.134 176.094 -0.164 0.000 1.045 492 V CA 1.694 63.840 62.300 -0.257 0.000 1.024 492 V CB -0.663 30.888 31.823 -0.452 0.000 0.651 492 V HN 0.385 nan 8.190 nan 0.000 0.449 493 K N 1.013 121.337 120.400 -0.128 0.000 2.585 493 K HA -0.084 4.236 4.320 0.001 0.000 0.194 493 K C 2.092 178.669 176.600 -0.039 0.000 1.037 493 K CA 1.160 57.398 56.287 -0.080 0.000 0.964 493 K CB -0.264 32.201 32.500 -0.057 0.000 0.787 493 K HN 0.658 nan 8.250 nan 0.000 0.488 494 S N 0.543 116.228 115.700 -0.024 0.000 2.474 494 S HA -0.045 4.426 4.470 0.001 0.000 0.235 494 S C 0.836 175.428 174.600 -0.013 0.000 0.997 494 S CA 0.268 58.483 58.200 0.024 0.000 0.949 494 S CB -0.288 62.955 63.200 0.071 0.000 0.766 494 S HN 0.154 nan 8.310 nan 0.000 0.517 495 I N 1.987 122.517 120.570 -0.066 0.000 2.301 495 I HA 0.315 4.486 4.170 0.001 0.000 0.292 495 I C 1.395 177.438 176.117 -0.123 0.000 1.046 495 I CA -0.356 60.871 61.300 -0.121 0.000 1.282 495 I CB 1.242 39.126 38.000 -0.192 0.000 1.409 495 I HN 0.229 nan 8.210 nan 0.000 0.484 496 A N 5.387 128.149 122.820 -0.098 0.000 1.930 496 A HA -0.157 4.163 4.320 0.001 0.000 0.217 496 A C 1.149 178.671 177.584 -0.103 0.000 1.175 496 A CA 1.014 53.007 52.037 -0.074 0.000 0.627 496 A CB -0.413 18.566 19.000 -0.034 0.000 0.815 496 A HN 0.799 nan 8.150 nan 0.000 0.443 497 N N 0.336 118.931 118.700 -0.175 0.000 2.414 497 N HA 0.215 4.956 4.740 0.001 0.000 0.256 497 N C -1.617 173.756 175.510 -0.229 0.000 1.029 497 N CA -1.733 51.210 53.050 -0.179 0.000 0.948 497 N CB 1.460 39.832 38.487 -0.192 0.000 1.102 497 N HN 0.030 nan 8.380 nan 0.000 0.496 498 P HA -0.205 nan 4.420 nan 0.000 0.218 498 P C 0.267 177.489 177.300 -0.130 0.000 1.146 498 P CA 1.443 64.469 63.100 -0.122 0.000 0.813 498 P CB 0.322 31.983 31.700 -0.066 0.000 0.778 499 E N -0.107 120.026 120.200 -0.112 0.000 2.150 499 E HA -0.062 4.289 4.350 0.001 0.000 0.193 499 E C 2.221 178.724 176.600 -0.162 0.000 0.985 499 E CA 0.988 57.369 56.400 -0.031 0.000 0.814 499 E CB -0.319 29.473 29.700 0.154 0.000 0.752 499 E HN 0.262 nan 8.360 nan 0.000 0.466 500 A N 0.790 123.225 122.820 -0.642 0.000 1.970 500 A HA -0.061 4.260 4.320 0.001 0.000 0.216 500 A C 2.409 179.739 177.584 -0.423 0.000 1.170 500 A CA 0.547 51.982 52.037 -1.004 0.000 0.645 500 A CB -0.270 17.687 19.000 -1.738 0.000 0.816 500 A HN 0.084 nan 8.150 nan 0.000 0.447 501 V N 0.201 119.937 119.914 -0.297 0.000 2.407 501 V HA -0.259 3.862 4.120 0.001 0.000 0.248 501 V C 2.665 178.711 176.094 -0.080 0.000 1.055 501 V CA 1.924 64.123 62.300 -0.168 0.000 1.049 501 V CB -0.712 31.015 31.823 -0.162 0.000 0.662 501 V HN 0.525 nan 8.190 nan 0.000 0.455 502 Q N -0.186 119.579 119.800 -0.058 0.000 2.135 502 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 502 Q C 2.246 178.276 176.000 0.051 0.000 0.981 502 Q CA 1.533 57.340 55.803 0.008 0.000 0.856 502 Q CB -0.404 28.350 28.738 0.027 0.000 0.902 502 Q HN 0.679 nan 8.270 nan 0.000 0.425 503 Q N -0.218 119.614 119.800 0.054 0.000 2.439 503 Q HA -0.036 4.305 4.340 0.001 0.000 0.211 503 Q C 1.665 177.748 176.000 0.139 0.000 0.978 503 Q CA 0.532 56.388 55.803 0.088 0.000 0.897 503 Q CB 0.150 28.959 28.738 0.118 0.000 0.956 503 Q HN 0.382 nan 8.270 nan 0.000 0.483 504 L N -0.050 121.270 121.223 0.161 0.000 2.607 504 L HA 0.198 4.539 4.340 0.001 0.000 0.228 504 L C 0.525 177.517 176.870 0.203 0.000 1.123 504 L CA -0.124 54.875 54.840 0.264 0.000 0.890 504 L CB 0.420 42.616 42.059 0.229 0.000 1.103 504 L HN 0.086 nan 8.230 nan 0.000 0.468 505 I N 1.050 121.716 120.570 0.160 0.000 2.312 505 I HA 0.205 4.376 4.170 0.001 0.000 0.291 505 I C 0.720 176.888 176.117 0.085 0.000 1.031 505 I CA -0.270 61.078 61.300 0.081 0.000 1.293 505 I CB 1.274 39.317 38.000 0.072 0.000 1.403 505 I HN -0.012 nan 8.210 nan 0.000 0.484 506 A N 8.245 131.026 122.820 -0.064 0.000 2.371 506 A HA 0.427 4.748 4.320 0.001 0.000 0.257 506 A C -0.110 177.618 177.584 0.240 0.000 1.089 506 A CA -0.468 51.612 52.037 0.072 0.000 0.794 506 A CB 0.357 19.250 19.000 -0.179 0.000 1.029 506 A HN 0.627 nan 8.150 nan 0.000 0.488 507 K N 1.838 122.410 120.400 0.287 0.000 2.138 507 K HA 0.378 4.699 4.320 0.001 0.000 0.263 507 K C -0.734 175.995 176.600 0.214 0.000 0.965 507 K CA -0.854 55.585 56.287 0.254 0.000 0.868 507 K CB 1.856 34.440 32.500 0.141 0.000 1.083 507 K HN 0.566 nan 8.250 nan 0.000 0.443 508 L N 2.185 123.465 121.223 0.094 0.000 2.540 508 L HA -0.039 4.302 4.340 0.001 0.000 0.276 508 L C -0.171 176.588 176.870 -0.184 0.000 1.212 508 L CA 0.920 55.568 54.840 -0.319 0.000 0.893 508 L CB 0.015 41.970 42.059 -0.174 0.000 1.138 508 L HN 0.548 nan 8.230 nan 0.000 0.491 509 D N 5.190 125.438 120.400 -0.252 0.000 2.434 509 D HA 0.166 4.806 4.640 0.001 0.000 0.275 509 D C 0.810 177.048 176.300 -0.103 0.000 1.172 509 D CA -0.329 53.605 54.000 -0.110 0.000 0.916 509 D CB 0.662 41.429 40.800 -0.053 0.000 1.041 509 D HN 0.528 nan 8.370 nan 0.000 0.501 510 M N 0.921 120.471 119.600 -0.083 0.000 2.374 510 M HA -0.082 4.399 4.480 0.001 0.000 0.264 510 M C 1.141 177.416 176.300 -0.042 0.000 1.067 510 M CA 0.670 55.931 55.300 -0.064 0.000 1.103 510 M CB -0.510 32.060 32.600 -0.049 0.000 1.402 510 M HN 0.303 nan 8.290 nan 0.000 0.444 511 N N 0.673 119.352 118.700 -0.035 0.000 2.309 511 N HA -0.121 4.619 4.740 0.001 0.000 0.182 511 N C 1.161 176.654 175.510 -0.028 0.000 1.018 511 N CA 0.946 53.980 53.050 -0.027 0.000 0.876 511 N CB -0.322 38.152 38.487 -0.023 0.000 0.972 511 N HN 0.374 nan 8.380 nan 0.000 0.434 512 N N 0.406 119.088 118.700 -0.029 0.000 2.254 512 N HA 0.153 4.894 4.740 0.001 0.000 0.190 512 N C -0.184 175.318 175.510 -0.014 0.000 1.107 512 N CA -0.177 52.860 53.050 -0.023 0.000 0.869 512 N CB 0.303 38.781 38.487 -0.016 0.000 0.983 512 N HN 0.128 nan 8.380 nan 0.000 0.487 513 A N 0.287 123.094 122.820 -0.023 0.000 2.406 513 A HA 0.281 4.602 4.320 0.001 0.000 0.243 513 A C -0.060 177.522 177.584 -0.004 0.000 1.082 513 A CA -0.070 51.958 52.037 -0.015 0.000 0.786 513 A CB 0.102 19.083 19.000 -0.031 0.000 1.029 513 A HN 0.244 nan 8.150 nan 0.000 0.495 514 N N 1.384 120.088 118.700 0.006 0.000 2.437 514 N HA 0.451 5.191 4.740 0.001 0.000 0.259 514 N C -2.866 172.647 175.510 0.004 0.000 0.983 514 N CA -1.480 51.574 53.050 0.007 0.000 0.937 514 N CB 1.133 39.629 38.487 0.016 0.000 1.122 514 N HN 0.289 nan 8.380 nan 0.000 0.499 515 P HA 0.077 nan 4.420 nan 0.000 0.266 515 P C 0.346 177.647 177.300 0.002 0.000 1.195 515 P CA 0.019 63.118 63.100 -0.001 0.000 0.768 515 P CB 0.431 32.130 31.700 -0.003 0.000 0.838 516 M N -0.461 119.140 119.600 0.001 0.000 2.811 516 M HA -0.243 4.238 4.480 0.001 0.000 0.183 516 M C 0.311 176.614 176.300 0.006 0.000 0.618 516 M CA 1.387 56.689 55.300 0.003 0.000 0.633 516 M CB -2.156 30.445 32.600 0.003 0.000 2.305 516 M HN 0.527 nan 8.290 nan 0.000 0.472 517 D N -0.502 119.903 120.400 0.008 0.000 3.001 517 D HA 0.238 4.879 4.640 0.001 0.000 0.183 517 D C 0.130 176.442 176.300 0.019 0.000 1.502 517 D CA 1.508 55.517 54.000 0.014 0.000 1.490 517 D CB 0.624 41.434 40.800 0.016 0.000 1.274 517 D HN 0.554 nan 8.370 nan 0.000 0.269 518 C N 0.890 120.204 119.300 0.023 0.000 3.090 518 C HA 0.832 5.293 4.460 0.001 0.000 0.305 518 C C 0.111 175.116 174.990 0.026 0.000 1.292 518 C CA -1.200 57.838 59.018 0.034 0.000 1.482 518 C CB 0.525 28.298 27.740 0.054 0.000 1.897 518 C HN 0.363 nan 8.230 nan 0.000 0.469 519 L N 1.682 122.924 121.223 0.031 0.000 2.448 519 L HA 0.794 5.135 4.340 0.001 0.000 0.258 519 L C 0.625 177.505 176.870 0.016 0.000 1.104 519 L CA -0.138 54.699 54.840 -0.006 0.000 0.800 519 L CB 1.193 43.239 42.059 -0.021 0.000 1.241 519 L HN 1.080 nan 8.230 nan 0.000 0.472 520 A N 0.168 122.937 122.820 -0.087 0.000 2.486 520 A HA 0.711 5.032 4.320 0.001 0.000 0.300 520 A C -1.875 175.564 177.584 -0.242 0.000 1.048 520 A CA -0.351 51.669 52.037 -0.029 0.000 0.696 520 A CB 1.124 20.125 19.000 0.002 0.000 1.278 520 A HN 0.489 nan 8.150 nan 0.000 0.405 521 Y N 0.089 120.481 120.300 0.154 0.000 2.524 521 Y HA 0.749 5.300 4.550 0.001 0.000 0.344 521 Y C 0.324 176.309 175.900 0.142 0.000 1.012 521 Y CA -0.556 57.643 58.100 0.165 0.000 1.068 521 Y CB 2.176 40.777 38.460 0.234 0.000 1.249 521 Y HN 0.723 nan 8.280 nan 0.000 0.468 522 R N 2.341 123.005 120.500 0.273 0.000 2.439 522 R HA 0.478 4.819 4.340 0.001 0.000 0.310 522 R C -2.372 174.097 176.300 0.282 0.000 0.955 522 R CA -0.757 55.464 56.100 0.201 0.000 0.853 522 R CB 0.380 30.753 30.300 0.122 0.000 1.171 522 R HN 0.517 nan 8.270 nan 0.000 0.449 523 F N 4.027 124.015 119.950 0.064 0.000 2.496 523 F HA 0.460 4.987 4.527 0.001 0.000 0.341 523 F C -1.173 174.655 175.800 0.046 0.000 1.134 523 F CA -1.092 56.916 58.000 0.014 0.000 0.968 523 F CB 1.314 40.272 39.000 -0.070 0.000 1.205 523 F HN 0.503 nan 8.300 nan 0.000 0.436 524 D N 6.324 126.563 120.400 -0.268 0.000 2.163 524 D HA 0.494 5.135 4.640 0.001 0.000 0.248 524 D C -0.321 175.682 176.300 -0.495 0.000 1.035 524 D CA 0.111 53.961 54.000 -0.250 0.000 0.872 524 D CB 2.270 42.987 40.800 -0.138 0.000 1.183 524 D HN 0.417 nan 8.370 nan 0.000 0.445 525 I N 0.965 121.338 120.570 -0.327 0.000 2.562 525 I HA 0.377 4.548 4.170 0.001 0.000 0.301 525 I C -0.467 175.556 176.117 -0.156 0.000 1.003 525 I CA -0.939 60.153 61.300 -0.346 0.000 1.127 525 I CB 2.181 40.018 38.000 -0.271 0.000 1.304 525 I HN -0.070 nan 8.210 nan 0.000 0.446 526 V N 6.111 125.961 119.914 -0.106 0.000 2.531 526 V HA 0.478 4.598 4.120 0.001 0.000 0.301 526 V C -0.028 176.063 176.094 -0.004 0.000 1.034 526 V CA -0.505 61.764 62.300 -0.053 0.000 0.865 526 V CB 1.658 33.445 31.823 -0.061 0.000 0.995 526 V HN 0.492 nan 8.190 nan 0.000 0.424 527 L N 3.424 124.663 121.223 0.026 0.000 2.421 527 L HA 0.647 4.987 4.340 0.001 0.000 0.267 527 L C 0.458 177.379 176.870 0.084 0.000 1.036 527 L CA -1.181 53.699 54.840 0.067 0.000 0.829 527 L CB 0.984 43.092 42.059 0.081 0.000 1.437 527 L HN 0.499 nan 8.230 nan 0.000 0.488 528 R N 0.255 120.832 120.500 0.129 0.000 2.489 528 R HA 0.196 4.537 4.340 0.001 0.000 0.287 528 R C 0.162 176.604 176.300 0.236 0.000 1.053 528 R CA -0.185 56.014 56.100 0.165 0.000 1.036 528 R CB 0.072 30.499 30.300 0.211 0.000 0.966 528 R HN 0.752 nan 8.270 nan 0.000 0.432 529 G N 2.368 111.223 108.800 0.091 0.000 2.178 529 G HA2 -0.144 3.816 3.960 0.001 0.000 0.244 529 G HA3 -0.144 3.816 3.960 0.001 0.000 0.244 529 G C -0.427 174.676 174.900 0.338 0.000 1.213 529 G CA -0.176 44.990 45.100 0.111 0.000 0.912 529 G HN 0.573 nan 8.290 nan 0.000 0.474 530 Q N 1.415 121.402 119.800 0.311 0.000 2.290 530 Q HA 0.500 4.841 4.340 0.001 0.000 0.259 530 Q C 0.511 176.379 176.000 -0.220 0.000 0.941 530 Q CA -0.823 54.891 55.803 -0.150 0.000 0.912 530 Q CB 0.885 29.514 28.738 -0.182 0.000 1.244 530 Q HN 0.797 nan 8.270 nan 0.000 0.441 531 R N 0.223 120.520 120.500 -0.338 0.000 2.930 531 R HA 0.773 5.114 4.340 0.001 0.000 0.257 531 R C -1.006 175.093 176.300 -0.335 0.000 1.107 531 R CA -0.902 54.980 56.100 -0.363 0.000 0.999 531 R CB 0.538 30.656 30.300 -0.304 0.000 1.209 531 R HN 0.359 nan 8.270 nan 0.000 0.486 532 K N 0.319 120.545 120.400 -0.291 0.000 2.098 532 K HA 0.296 4.617 4.320 0.001 0.000 0.257 532 K C 0.160 176.575 176.600 -0.309 0.000 0.999 532 K CA -0.116 56.024 56.287 -0.246 0.000 0.924 532 K CB 0.379 32.772 32.500 -0.178 0.000 1.028 532 K HN 0.759 nan 8.250 nan 0.000 0.466 533 T N -0.217 114.182 114.554 -0.258 0.000 2.913 533 T HA 0.507 4.857 4.350 0.001 0.000 0.297 533 T C 0.041 174.570 174.700 -0.285 0.000 1.029 533 T CA -0.088 61.844 62.100 -0.280 0.000 1.104 533 T CB 0.107 68.886 68.868 -0.149 0.000 0.964 533 T HN 0.980 nan 8.240 nan 0.000 0.532 534 H N -0.745 118.274 119.070 -0.086 0.000 2.980 534 H HA 0.497 5.054 4.556 0.001 0.000 0.367 534 H C -0.222 175.053 175.328 -0.089 0.000 1.206 534 H CA -2.683 53.235 56.048 -0.217 0.000 1.126 534 H CB -0.124 29.503 29.762 -0.225 0.000 1.838 534 H HN 0.600 nan 8.280 nan 0.000 0.552 535 F N -1.408 118.641 119.950 0.166 0.000 3.056 535 F HA -0.253 4.274 4.527 0.001 0.000 0.266 535 F C 0.065 175.910 175.800 0.075 0.000 0.957 535 F CA 1.129 59.182 58.000 0.090 0.000 0.894 535 F CB -1.474 37.559 39.000 0.055 0.000 0.832 535 F HN 0.618 nan 8.300 nan 0.000 0.745 536 E N 0.737 121.021 120.200 0.140 0.000 2.227 536 E HA 0.204 4.554 4.350 0.001 0.000 0.282 536 E C 0.788 177.432 176.600 0.072 0.000 1.015 536 E CA -0.414 56.046 56.400 0.099 0.000 0.823 536 E CB 0.560 30.286 29.700 0.044 0.000 1.081 536 E HN 0.286 nan 8.360 nan 0.000 0.396 537 N N 0.694 119.435 118.700 0.068 0.000 2.815 537 N HA -0.228 4.512 4.740 0.001 0.000 0.247 537 N C -0.666 174.878 175.510 0.057 0.000 1.030 537 N CA 1.134 54.214 53.050 0.050 0.000 0.881 537 N CB -1.694 36.812 38.487 0.032 0.000 1.134 537 N HN 0.615 nan 8.380 nan 0.000 0.582 538 C N 0.000 119.352 119.300 0.086 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.083 59.018 0.108 0.000 1.963 538 C CB 0.000 27.787 27.740 0.079 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568