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 1n6m_1_B DATA FIRST_RESID 292 DATA SEQUENCE MHAALSTEVV HLRQRTEELL RCNEQQAAEL ETCKEQLFQS NMERKELHNT DATA SEQUENCE VMDLRGNIRV FCRIRPPLES EENRMCCTWT YHDESTVELQ SIDAQAKSKM DATA SEQUENCE GQQIFSFDQV FHPLSSQSDI FEMVSPLIQS ALDGYNICIF AYGQTGSGKT DATA SEQUENCE YTMDGVPESV GVIPRTVDLL FDSIRGYRNL GWEYEIKATF LEIYNEVLYD DATA SEQUENCE LLSNEXXXXX XXXXXXXXXX XXXXXXTEET VLDPNHLRHL MHTAKMNRAT DATA SEQUENCE ASTAXXXXSS RSHAVTKLEL IGRHAXXXEI SVGSINLVDL AGSESPXXXX DATA SEQUENCE XXXXXXNIKR SLSELTNVIL ALLQKQXXXX YRNSKLTHLL MPSLGGNSKT DATA SEQUENCE LMFINVSPFQ DCFQESVKSL RFAASVN 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.300 176.300 -0.001 0.000 1.140 292 M CA 0.000 55.306 55.300 0.011 0.000 0.988 292 M CB 0.000 32.613 32.600 0.021 0.000 1.302 293 H N 0.540 119.610 119.070 0.001 0.000 2.582 293 H HA 0.459 5.014 4.556 -0.001 0.000 0.269 293 H C 1.389 176.718 175.328 0.003 0.000 0.962 293 H CA 1.245 57.293 56.048 0.001 0.000 1.230 293 H CB 0.622 30.385 29.762 0.002 0.000 1.445 293 H HN 0.682 nan 8.280 nan 0.000 0.528 294 A N 0.506 123.412 122.820 0.142 0.000 2.225 294 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 294 A C 2.082 179.704 177.584 0.063 0.000 1.164 294 A CA 0.965 53.056 52.037 0.090 0.000 0.710 294 A CB -0.680 18.352 19.000 0.055 0.000 0.780 294 A HN 0.496 nan 8.150 nan 0.000 0.473 295 A N -0.109 122.736 122.820 0.042 0.000 2.252 295 A HA 0.287 4.607 4.320 -0.001 0.000 0.207 295 A C 1.676 179.265 177.584 0.009 0.000 1.194 295 A CA 0.780 52.821 52.037 0.008 0.000 0.809 295 A CB -0.769 18.215 19.000 -0.026 0.000 0.814 295 A HN 0.997 nan 8.150 nan 0.000 0.482 296 L N -2.471 118.786 121.223 0.056 0.000 2.592 296 L HA 0.165 4.504 4.340 -0.001 0.000 0.227 296 L C 1.687 178.594 176.870 0.063 0.000 1.127 296 L CA 1.054 55.935 54.840 0.069 0.000 0.884 296 L CB -0.232 41.926 42.059 0.166 0.000 1.065 296 L HN 0.213 nan 8.230 nan 0.000 0.457 297 S N -2.060 113.672 115.700 0.053 0.000 2.522 297 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 297 S C 1.568 176.194 174.600 0.043 0.000 0.986 297 S CA 0.846 59.073 58.200 0.045 0.000 0.929 297 S CB -0.672 62.551 63.200 0.037 0.000 0.769 297 S HN 0.492 nan 8.310 nan 0.000 0.529 298 T N 3.259 117.835 114.554 0.036 0.000 2.737 298 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 298 T C 1.875 176.615 174.700 0.066 0.000 1.038 298 T CA 1.698 63.819 62.100 0.036 0.000 1.144 298 T CB -0.353 68.519 68.868 0.007 0.000 0.866 298 T HN 0.902 nan 8.240 nan 0.000 0.434 299 E N 0.864 121.100 120.200 0.061 0.000 2.274 299 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 299 E C 2.201 178.875 176.600 0.123 0.000 0.996 299 E CA 0.559 57.024 56.400 0.108 0.000 0.840 299 E CB -0.424 29.320 29.700 0.073 0.000 0.772 299 E HN 0.294 nan 8.360 nan 0.000 0.491 300 V N 0.814 120.775 119.914 0.078 0.000 2.453 300 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 300 V C 2.163 178.286 176.094 0.048 0.000 1.048 300 V CA 1.129 63.463 62.300 0.056 0.000 1.049 300 V CB 0.223 32.070 31.823 0.041 0.000 0.672 300 V HN 0.262 nan 8.190 nan 0.000 0.457 301 V N 0.538 120.488 119.914 0.059 0.000 2.283 301 V HA -0.244 3.876 4.120 -0.001 0.000 0.243 301 V C 2.522 178.648 176.094 0.054 0.000 1.039 301 V CA 2.355 64.684 62.300 0.048 0.000 1.016 301 V CB -0.977 30.877 31.823 0.052 0.000 0.650 301 V HN 0.806 nan 8.190 nan 0.000 0.449 302 H N -0.169 118.905 119.070 0.006 0.000 2.426 302 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 302 H C 2.127 177.458 175.328 0.005 0.000 1.107 302 H CA 1.888 57.938 56.048 0.005 0.000 1.298 302 H CB 0.025 29.790 29.762 0.004 0.000 1.377 302 H HN 0.361 nan 8.280 nan 0.000 0.519 303 L N 0.089 121.242 121.223 -0.116 0.000 2.131 303 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 303 L C 3.057 179.859 176.870 -0.115 0.000 1.087 303 L CA 0.625 55.374 54.840 -0.152 0.000 0.767 303 L CB -0.233 41.821 42.059 -0.010 0.000 0.917 303 L HN 0.164 nan 8.230 nan 0.000 0.441 304 R N -0.296 120.167 120.500 -0.061 0.000 2.127 304 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 304 R C 2.313 178.577 176.300 -0.061 0.000 1.134 304 R CA 1.457 57.531 56.100 -0.043 0.000 0.975 304 R CB -0.185 30.104 30.300 -0.019 0.000 0.865 304 R HN 0.515 nan 8.270 nan 0.000 0.447 305 Q N -0.224 119.522 119.800 -0.090 0.000 2.020 305 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 305 Q C 2.147 178.083 176.000 -0.106 0.000 0.974 305 Q CA 0.761 56.511 55.803 -0.088 0.000 0.829 305 Q CB -0.129 28.556 28.738 -0.089 0.000 0.894 305 Q HN 0.224 nan 8.270 nan 0.000 0.433 306 R N 0.334 120.727 120.500 -0.177 0.000 2.117 306 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 306 R C 2.237 178.487 176.300 -0.083 0.000 1.143 306 R CA 1.676 57.690 56.100 -0.144 0.000 0.968 306 R CB -0.708 29.475 30.300 -0.196 0.000 0.863 306 R HN 0.349 nan 8.270 nan 0.000 0.444 307 T N 0.590 115.098 114.554 -0.075 0.000 2.674 307 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 307 T C 1.657 176.336 174.700 -0.035 0.000 1.039 307 T CA 1.356 63.429 62.100 -0.045 0.000 1.150 307 T CB -0.177 68.669 68.868 -0.037 0.000 0.864 307 T HN 0.181 nan 8.240 nan 0.000 0.427 308 E N 0.687 120.866 120.200 -0.035 0.000 2.338 308 E HA -0.032 4.318 4.350 -0.001 0.000 0.197 308 E C 2.068 178.653 176.600 -0.025 0.000 1.007 308 E CA 0.699 57.084 56.400 -0.026 0.000 0.849 308 E CB -0.027 29.659 29.700 -0.023 0.000 0.774 308 E HN 0.537 nan 8.360 nan 0.000 0.506 309 E N -0.824 119.356 120.200 -0.033 0.000 2.008 309 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 309 E C 1.434 178.022 176.600 -0.021 0.000 0.986 309 E CA 0.643 57.026 56.400 -0.028 0.000 0.807 309 E CB 0.017 29.695 29.700 -0.037 0.000 0.766 309 E HN 0.126 nan 8.360 nan 0.000 0.450 310 L N 1.360 122.568 121.223 -0.024 0.000 2.353 310 L HA -0.150 4.189 4.340 -0.001 0.000 0.220 310 L C 2.053 178.915 176.870 -0.013 0.000 1.133 310 L CA 1.032 55.862 54.840 -0.017 0.000 0.798 310 L CB -0.673 41.375 42.059 -0.017 0.000 0.922 310 L HN 0.310 nan 8.230 nan 0.000 0.445 311 L N 0.284 121.498 121.223 -0.015 0.000 2.023 311 L HA -0.183 4.156 4.340 -0.001 0.000 0.205 311 L C 2.753 179.617 176.870 -0.009 0.000 1.073 311 L CA 1.710 56.543 54.840 -0.012 0.000 0.745 311 L CB -0.567 41.485 42.059 -0.012 0.000 0.900 311 L HN 0.387 nan 8.230 nan 0.000 0.435 312 R N 0.109 120.603 120.500 -0.010 0.000 2.081 312 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 312 R C 2.439 178.735 176.300 -0.006 0.000 1.131 312 R CA 2.031 58.126 56.100 -0.007 0.000 0.960 312 R CB -2.059 28.236 30.300 -0.008 0.000 0.856 312 R HN 0.423 nan 8.270 nan 0.000 0.436 313 C N 0.782 120.078 119.300 -0.007 0.000 2.432 313 C HA 0.070 4.529 4.460 -0.001 0.000 0.282 313 C C 2.351 177.339 174.990 -0.004 0.000 1.388 313 C CA 0.868 59.883 59.018 -0.005 0.000 1.777 313 C CB -1.673 26.064 27.740 -0.005 0.000 1.882 313 C HN 0.800 nan 8.230 nan 0.000 0.520 314 N N 0.731 119.428 118.700 -0.005 0.000 2.092 314 N HA -0.149 4.590 4.740 -0.001 0.000 0.189 314 N C 1.758 177.266 175.510 -0.003 0.000 1.040 314 N CA 1.838 54.886 53.050 -0.004 0.000 0.845 314 N CB -0.427 38.057 38.487 -0.005 0.000 1.017 314 N HN 0.591 nan 8.380 nan 0.000 0.426 315 E N -0.769 119.429 120.200 -0.004 0.000 2.401 315 E HA -0.140 4.209 4.350 -0.001 0.000 0.199 315 E C 1.615 178.213 176.600 -0.002 0.000 1.023 315 E CA 0.480 56.878 56.400 -0.003 0.000 0.859 315 E CB 0.122 29.820 29.700 -0.004 0.000 0.780 315 E HN 0.401 nan 8.360 nan 0.000 0.523 316 Q N -0.119 119.680 119.800 -0.002 0.000 2.165 316 Q HA -0.060 4.279 4.340 -0.001 0.000 0.197 316 Q C 1.836 177.836 176.000 0.000 0.000 0.952 316 Q CA 1.028 56.831 55.803 -0.001 0.000 0.848 316 Q CB 0.218 28.955 28.738 -0.001 0.000 0.931 316 Q HN 0.397 nan 8.270 nan 0.000 0.470 317 Q N -0.365 119.435 119.800 0.000 0.000 2.167 317 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 317 Q C 1.820 177.821 176.000 0.001 0.000 0.970 317 Q CA 1.097 56.901 55.803 0.001 0.000 0.855 317 Q CB -0.011 28.727 28.738 0.001 0.000 0.911 317 Q HN 0.295 nan 8.270 nan 0.000 0.438 318 A N 0.663 123.483 122.820 -0.000 0.000 2.067 318 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 318 A C 2.115 179.698 177.584 -0.001 0.000 1.158 318 A CA 1.330 53.367 52.037 -0.001 0.000 0.661 318 A CB -0.326 18.672 19.000 -0.002 0.000 0.801 318 A HN 0.367 nan 8.150 nan 0.000 0.452 319 A N -0.646 122.174 122.820 0.000 0.000 1.943 319 A HA 0.033 4.353 4.320 -0.001 0.000 0.213 319 A C 1.934 179.519 177.584 0.003 0.000 1.181 319 A CA 1.287 53.324 52.037 0.001 0.000 0.653 319 A CB -0.292 18.709 19.000 0.001 0.000 0.833 319 A HN 0.560 nan 8.150 nan 0.000 0.451 320 E N -0.601 119.601 120.200 0.004 0.000 2.107 320 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 320 E C 1.748 178.353 176.600 0.007 0.000 0.982 320 E CA 0.901 57.304 56.400 0.006 0.000 0.809 320 E CB -0.077 29.627 29.700 0.005 0.000 0.756 320 E HN 0.420 nan 8.360 nan 0.000 0.459 321 L N 1.147 122.373 121.223 0.005 0.000 2.291 321 L HA -0.055 4.285 4.340 -0.001 0.000 0.214 321 L C 1.890 178.764 176.870 0.006 0.000 1.120 321 L CA 1.515 56.359 54.840 0.006 0.000 0.799 321 L CB -0.055 42.006 42.059 0.004 0.000 0.925 321 L HN 0.104 nan 8.230 nan 0.000 0.446 322 E N -1.395 118.807 120.200 0.004 0.000 2.086 322 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 322 E C 1.828 178.432 176.600 0.007 0.000 0.975 322 E CA 1.314 57.714 56.400 0.001 0.000 0.813 322 E CB 0.159 29.856 29.700 -0.004 0.000 0.768 322 E HN 0.464 nan 8.360 nan 0.000 0.457 323 T N 0.411 114.971 114.554 0.011 0.000 2.746 323 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 323 T C 1.970 176.686 174.700 0.026 0.000 1.039 323 T CA 0.974 63.085 62.100 0.018 0.000 1.142 323 T CB -0.457 68.419 68.868 0.015 0.000 0.866 323 T HN 0.262 nan 8.240 nan 0.000 0.444 324 C N 1.372 120.685 119.300 0.022 0.000 2.413 324 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 324 C C 2.720 177.734 174.990 0.040 0.000 1.228 324 C CA 0.868 59.902 59.018 0.027 0.000 1.731 324 C CB -0.806 26.946 27.740 0.020 0.000 2.042 324 C HN 0.550 nan 8.230 nan 0.000 0.468 325 K N 0.002 120.424 120.400 0.036 0.000 2.097 325 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 325 K C 2.213 178.862 176.600 0.082 0.000 1.049 325 K CA 1.079 57.396 56.287 0.050 0.000 0.933 325 K CB -0.255 32.258 32.500 0.023 0.000 0.717 325 K HN 0.461 nan 8.250 nan 0.000 0.442 326 E N 1.149 121.385 120.200 0.059 0.000 2.012 326 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 326 E C 2.103 178.792 176.600 0.148 0.000 1.007 326 E CA 1.432 57.882 56.400 0.083 0.000 0.816 326 E CB 0.018 29.746 29.700 0.046 0.000 0.762 326 E HN 0.186 nan 8.360 nan 0.000 0.451 327 Q N 0.354 120.210 119.800 0.094 0.000 2.077 327 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 327 Q C 2.397 178.446 176.000 0.082 0.000 0.989 327 Q CA 1.016 56.866 55.803 0.079 0.000 0.853 327 Q CB -0.754 28.011 28.738 0.045 0.000 0.907 327 Q HN 0.257 nan 8.270 nan 0.000 0.418 328 L N 0.216 121.489 121.223 0.084 0.000 2.129 328 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 328 L C 2.081 179.006 176.870 0.091 0.000 1.087 328 L CA 1.639 56.521 54.840 0.070 0.000 0.757 328 L CB -0.692 41.407 42.059 0.068 0.000 0.896 328 L HN 0.195 nan 8.230 nan 0.000 0.434 329 F N -0.723 119.229 119.950 0.002 0.000 2.325 329 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 329 F C 2.415 178.218 175.800 0.005 0.000 1.090 329 F CA 1.489 59.491 58.000 0.005 0.000 1.392 329 F CB -0.192 38.812 39.000 0.006 0.000 1.053 329 F HN 0.256 nan 8.300 nan 0.000 0.521 330 Q N -0.687 119.099 119.800 -0.022 0.000 2.163 330 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 330 Q C 2.334 178.251 176.000 -0.138 0.000 0.954 330 Q CA 1.275 57.015 55.803 -0.105 0.000 0.851 330 Q CB -0.134 28.624 28.738 0.033 0.000 0.928 330 Q HN 0.383 nan 8.270 nan 0.000 0.459 331 S N 0.273 115.927 115.700 -0.077 0.000 2.447 331 S HA -0.091 4.378 4.470 -0.001 0.000 0.233 331 S C 1.435 175.977 174.600 -0.096 0.000 1.006 331 S CA 1.196 59.357 58.200 -0.066 0.000 0.957 331 S CB -0.049 63.133 63.200 -0.030 0.000 0.773 331 S HN 0.371 nan 8.310 nan 0.000 0.507 332 N N 0.359 118.971 118.700 -0.146 0.000 2.290 332 N HA 0.156 4.895 4.740 -0.001 0.000 0.179 332 N C 1.822 177.221 175.510 -0.186 0.000 1.016 332 N CA 0.992 53.954 53.050 -0.146 0.000 0.871 332 N CB -0.114 38.289 38.487 -0.140 0.000 0.987 332 N HN 0.273 nan 8.380 nan 0.000 0.431 333 M N 0.493 119.910 119.600 -0.306 0.000 2.067 333 M HA -0.132 4.347 4.480 -0.001 0.000 0.260 333 M C 1.935 178.151 176.300 -0.139 0.000 1.069 333 M CA 1.477 56.618 55.300 -0.264 0.000 1.117 333 M CB -1.013 31.369 32.600 -0.363 0.000 1.334 333 M HN 0.208 nan 8.290 nan 0.000 0.407 334 E N -0.136 119.993 120.200 -0.118 0.000 2.070 334 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 334 E C 2.154 178.727 176.600 -0.045 0.000 1.004 334 E CA 1.621 57.981 56.400 -0.067 0.000 0.805 334 E CB -0.086 29.580 29.700 -0.055 0.000 0.744 334 E HN 0.292 nan 8.360 nan 0.000 0.451 335 R N 0.476 120.944 120.500 -0.053 0.000 2.091 335 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 335 R C 1.954 178.258 176.300 0.006 0.000 1.136 335 R CA 1.704 57.782 56.100 -0.036 0.000 0.959 335 R CB 0.066 30.334 30.300 -0.053 0.000 0.856 335 R HN -0.006 nan 8.270 nan 0.000 0.437 336 K N -0.246 120.153 120.400 -0.002 0.000 2.217 336 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 336 K C 1.833 178.452 176.600 0.032 0.000 1.051 336 K CA 1.325 57.634 56.287 0.036 0.000 0.952 336 K CB 0.158 32.649 32.500 -0.015 0.000 0.736 336 K HN 0.313 nan 8.250 nan 0.000 0.453 337 E N 0.592 120.793 120.200 0.002 0.000 2.086 337 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 337 E C 1.903 178.516 176.600 0.021 0.000 0.975 337 E CA 0.577 56.975 56.400 -0.002 0.000 0.813 337 E CB 0.062 29.752 29.700 -0.018 0.000 0.768 337 E HN 0.168 nan 8.360 nan 0.000 0.457 338 L N 0.770 122.010 121.223 0.028 0.000 2.131 338 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 338 L C 2.615 179.540 176.870 0.090 0.000 1.092 338 L CA 0.904 55.766 54.840 0.036 0.000 0.759 338 L CB -0.327 41.740 42.059 0.014 0.000 0.903 338 L HN 0.223 nan 8.230 nan 0.000 0.435 339 H N 0.137 119.192 119.070 -0.025 0.000 2.457 339 H HA -0.107 4.448 4.556 -0.001 0.000 0.294 339 H C 2.038 177.364 175.328 -0.004 0.000 1.064 339 H CA 1.213 57.251 56.048 -0.017 0.000 1.330 339 H CB 0.079 29.824 29.762 -0.027 0.000 1.395 339 H HN 0.273 nan 8.280 nan 0.000 0.541 340 N N -0.777 117.938 118.700 0.024 0.000 2.173 340 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 340 N C 1.599 177.102 175.510 -0.011 0.000 1.025 340 N CA 1.604 54.627 53.050 -0.046 0.000 0.852 340 N CB -0.106 38.357 38.487 -0.040 0.000 0.998 340 N HN 0.331 nan 8.380 nan 0.000 0.427 341 T N 1.271 115.832 114.554 0.012 0.000 2.737 341 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 341 T C 2.138 176.848 174.700 0.017 0.000 1.040 341 T CA 0.857 62.962 62.100 0.010 0.000 1.142 341 T CB -0.234 68.642 68.868 0.013 0.000 0.861 341 T HN -0.016 nan 8.240 nan 0.000 0.456 342 V N 1.237 121.180 119.914 0.048 0.000 2.307 342 V HA -0.126 3.993 4.120 -0.001 0.000 0.245 342 V C 2.467 178.585 176.094 0.040 0.000 1.045 342 V CA 1.621 63.955 62.300 0.057 0.000 1.024 342 V CB -0.525 31.363 31.823 0.109 0.000 0.651 342 V HN 0.482 nan 8.190 nan 0.000 0.449 343 M N -0.391 119.232 119.600 0.037 0.000 2.159 343 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 343 M C 1.852 178.130 176.300 -0.036 0.000 1.063 343 M CA 1.694 56.991 55.300 -0.006 0.000 1.110 343 M CB -0.525 32.047 32.600 -0.047 0.000 1.374 343 M HN 0.297 nan 8.290 nan 0.000 0.411 344 D N 0.235 120.612 120.400 -0.038 0.000 2.183 344 D HA -0.063 4.576 4.640 -0.001 0.000 0.203 344 D C 1.821 178.094 176.300 -0.044 0.000 0.969 344 D CA 0.940 54.907 54.000 -0.055 0.000 0.842 344 D CB -0.025 40.746 40.800 -0.049 0.000 0.957 344 D HN 0.145 nan 8.370 nan 0.000 0.484 345 L N 0.847 122.056 121.223 -0.024 0.000 2.156 345 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 345 L C 2.233 179.090 176.870 -0.022 0.000 1.095 345 L CA 1.364 56.193 54.840 -0.019 0.000 0.770 345 L CB -0.206 41.849 42.059 -0.007 0.000 0.914 345 L HN 0.057 nan 8.230 nan 0.000 0.439 346 R N -1.700 118.787 120.500 -0.022 0.000 2.051 346 R HA 0.335 4.674 4.340 -0.001 0.000 0.218 346 R C 1.108 177.386 176.300 -0.037 0.000 1.188 346 R CA 0.798 56.883 56.100 -0.025 0.000 0.992 346 R CB -0.812 29.478 30.300 -0.017 0.000 0.883 346 R HN 0.240 nan 8.270 nan 0.000 0.444 347 G N -0.272 108.500 108.800 -0.047 0.000 3.108 347 G HA2 0.234 4.193 3.960 -0.001 0.000 0.268 347 G HA3 0.234 4.193 3.960 -0.001 0.000 0.268 347 G C -0.878 173.974 174.900 -0.080 0.000 1.361 347 G CA -0.715 44.349 45.100 -0.059 0.000 1.047 347 G HN 0.162 nan 8.290 nan 0.000 0.540 348 N N -0.962 117.686 118.700 -0.086 0.000 2.291 348 N HA 0.327 5.066 4.740 -0.001 0.000 0.244 348 N C -0.782 174.665 175.510 -0.105 0.000 1.216 348 N CA -0.190 52.797 53.050 -0.106 0.000 0.879 348 N CB 0.288 38.718 38.487 -0.096 0.000 1.167 348 N HN 0.390 nan 8.380 nan 0.000 0.515 349 I N 0.160 120.663 120.570 -0.111 0.000 2.627 349 I HA 0.442 4.611 4.170 -0.001 0.000 0.288 349 I C -1.404 174.604 176.117 -0.181 0.000 1.202 349 I CA -0.717 60.504 61.300 -0.133 0.000 1.050 349 I CB 0.988 38.927 38.000 -0.102 0.000 1.264 349 I HN -0.184 nan 8.210 nan 0.000 0.429 350 R N 5.002 125.333 120.500 -0.283 0.000 2.486 350 R HA 0.782 5.121 4.340 -0.001 0.000 0.286 350 R C -1.305 174.648 176.300 -0.577 0.000 0.999 350 R CA -0.502 55.340 56.100 -0.431 0.000 0.993 350 R CB 2.075 31.989 30.300 -0.642 0.000 1.084 350 R HN 0.386 nan 8.270 nan 0.000 0.487 351 V N 3.602 123.217 119.914 -0.498 0.000 2.525 351 V HA 0.491 4.610 4.120 -0.001 0.000 0.299 351 V C -0.932 175.027 176.094 -0.225 0.000 1.034 351 V CA -0.699 61.367 62.300 -0.390 0.000 0.863 351 V CB 1.150 32.910 31.823 -0.104 0.000 0.999 351 V HN 0.580 nan 8.190 nan 0.000 0.423 352 F N 2.779 122.609 119.950 -0.200 0.000 2.522 352 F HA 0.658 5.184 4.527 -0.001 0.000 0.324 352 F C 0.189 175.902 175.800 -0.145 0.000 1.077 352 F CA -0.870 57.075 58.000 -0.092 0.000 0.944 352 F CB 1.927 40.952 39.000 0.041 0.000 1.175 352 F HN 0.542 nan 8.300 nan 0.000 0.468 353 C N 3.952 123.286 119.300 0.057 0.000 2.417 353 C HA 0.680 5.139 4.460 -0.001 0.000 0.324 353 C C -0.645 174.476 174.990 0.219 0.000 1.240 353 C CA -0.457 58.483 59.018 -0.131 0.000 1.632 353 C CB 1.218 28.652 27.740 -0.511 0.000 2.241 353 C HN 0.854 nan 8.230 nan 0.000 0.499 354 R N 5.736 126.342 120.500 0.176 0.000 2.502 354 R HA 0.558 4.897 4.340 -0.001 0.000 0.300 354 R C -1.340 174.947 176.300 -0.021 0.000 0.984 354 R CA -0.560 55.640 56.100 0.166 0.000 0.882 354 R CB 1.333 31.718 30.300 0.142 0.000 1.180 354 R HN 0.748 nan 8.270 nan 0.000 0.444 355 I N 5.555 126.063 120.570 -0.104 0.000 2.339 355 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 355 I C 0.678 176.620 176.117 -0.291 0.000 0.994 355 I CA -0.860 60.263 61.300 -0.295 0.000 1.191 355 I CB 1.262 38.966 38.000 -0.493 0.000 1.343 355 I HN 0.427 nan 8.210 nan 0.000 0.458 356 R N 7.691 128.015 120.500 -0.292 0.000 2.410 356 R HA 0.587 4.926 4.340 -0.001 0.000 0.288 356 R C -2.626 173.483 176.300 -0.318 0.000 1.051 356 R CA -1.393 54.533 56.100 -0.290 0.000 1.021 356 R CB 0.220 30.362 30.300 -0.263 0.000 1.032 356 R HN 0.322 nan 8.270 nan 0.000 0.481 357 P HA 0.177 nan 4.420 nan 0.000 0.274 357 P C -2.489 174.710 177.300 -0.168 0.000 1.246 357 P CA -1.668 61.295 63.100 -0.228 0.000 0.795 357 P CB -0.002 31.600 31.700 -0.163 0.000 1.006 358 P HA 0.132 nan 4.420 nan 0.000 0.271 358 P C -0.082 177.270 177.300 0.087 0.000 1.220 358 P CA -0.111 63.032 63.100 0.073 0.000 0.768 358 P CB 0.118 31.887 31.700 0.116 0.000 0.848 359 L N 4.210 125.519 121.223 0.143 0.000 2.461 359 L HA -0.015 4.325 4.340 -0.001 0.000 0.272 359 L C 1.648 178.554 176.870 0.060 0.000 1.197 359 L CA 0.530 55.411 54.840 0.068 0.000 0.836 359 L CB -0.260 41.838 42.059 0.065 0.000 1.105 359 L HN 0.442 nan 8.230 nan 0.000 0.477 360 E N 1.166 121.387 120.200 0.035 0.000 2.492 360 E HA -0.173 4.177 4.350 -0.001 0.000 0.204 360 E C 1.240 177.858 176.600 0.030 0.000 1.073 360 E CA 1.123 57.541 56.400 0.031 0.000 0.887 360 E CB -0.316 29.399 29.700 0.024 0.000 0.813 360 E HN 0.648 nan 8.360 nan 0.000 0.562 361 S N -0.835 114.882 115.700 0.029 0.000 2.603 361 S HA 0.150 4.619 4.470 -0.001 0.000 0.232 361 S C 0.707 175.311 174.600 0.007 0.000 1.016 361 S CA -0.554 57.655 58.200 0.015 0.000 0.976 361 S CB 0.291 63.495 63.200 0.006 0.000 0.921 361 S HN 0.064 nan 8.310 nan 0.000 0.516 362 E N 1.286 121.503 120.200 0.028 0.000 2.723 362 E HA 0.216 4.565 4.350 -0.001 0.000 0.219 362 E C 0.149 176.786 176.600 0.062 0.000 1.060 362 E CA -0.121 56.284 56.400 0.008 0.000 1.291 362 E CB 0.363 30.050 29.700 -0.022 0.000 1.265 362 E HN 0.574 nan 8.360 nan 0.000 0.438 363 E N 0.230 120.461 120.200 0.051 0.000 2.472 363 E HA -0.090 4.259 4.350 -0.001 0.000 0.200 363 E C 0.839 177.473 176.600 0.056 0.000 1.046 363 E CA 0.583 57.021 56.400 0.063 0.000 0.871 363 E CB 0.011 29.738 29.700 0.045 0.000 0.806 363 E HN 0.342 nan 8.360 nan 0.000 0.533 364 N N 0.117 118.835 118.700 0.030 0.000 2.254 364 N HA 0.061 4.800 4.740 -0.001 0.000 0.190 364 N C -0.091 175.426 175.510 0.012 0.000 1.107 364 N CA -0.234 52.827 53.050 0.018 0.000 0.869 364 N CB 0.561 39.047 38.487 -0.002 0.000 0.983 364 N HN -0.114 nan 8.380 nan 0.000 0.487 365 R N 1.006 121.503 120.500 -0.004 0.000 2.340 365 R HA 0.212 4.551 4.340 -0.001 0.000 0.300 365 R C -0.356 176.049 176.300 0.175 0.000 1.069 365 R CA -0.459 55.618 56.100 -0.038 0.000 0.984 365 R CB 0.872 30.907 30.300 -0.441 0.000 1.003 365 R HN -0.002 nan 8.270 nan 0.000 0.459 366 M N 2.041 121.744 119.600 0.172 0.000 2.242 366 M HA 0.140 4.619 4.480 -0.001 0.000 0.344 366 M C -0.714 175.797 176.300 0.352 0.000 1.140 366 M CA -0.036 55.392 55.300 0.213 0.000 1.160 366 M CB 0.807 33.487 32.600 0.133 0.000 1.491 366 M HN 0.628 nan 8.290 nan 0.000 0.459 367 C N 2.169 121.632 119.300 0.273 0.000 2.486 367 C HA 0.789 5.248 4.460 -0.001 0.000 0.348 367 C C -0.131 174.984 174.990 0.207 0.000 1.203 367 C CA -1.147 58.033 59.018 0.270 0.000 1.911 367 C CB 0.804 28.668 27.740 0.206 0.000 2.340 367 C HN 0.995 nan 8.230 nan 0.000 0.511 368 C N 0.377 119.802 119.300 0.208 0.000 2.328 368 C HA 0.779 5.238 4.460 -0.001 0.000 0.378 368 C C 0.687 175.614 174.990 -0.104 0.000 1.249 368 C CA -0.536 58.507 59.018 0.041 0.000 2.204 368 C CB -0.041 27.738 27.740 0.065 0.000 2.218 368 C HN 0.925 nan 8.230 nan 0.000 0.564 369 T N -1.179 113.271 114.554 -0.173 0.000 2.723 369 T HA 0.362 4.711 4.350 -0.001 0.000 0.297 369 T C -0.985 173.510 174.700 -0.342 0.000 0.925 369 T CA -0.080 61.932 62.100 -0.147 0.000 1.030 369 T CB -0.272 68.556 68.868 -0.067 0.000 0.905 369 T HN 0.710 nan 8.240 nan 0.000 0.502 370 W N 2.402 123.653 121.300 -0.083 0.000 2.365 370 W HA 0.523 5.183 4.660 -0.001 0.000 0.316 370 W C 0.206 176.479 176.519 -0.409 0.000 1.164 370 W CA -0.589 56.610 57.345 -0.244 0.000 1.204 370 W CB 1.427 30.726 29.460 -0.268 0.000 1.213 370 W HN 0.537 nan 8.180 nan 0.000 0.539 371 T N 2.958 117.304 114.554 -0.346 0.000 2.879 371 T HA 0.357 4.706 4.350 -0.001 0.000 0.290 371 T C -1.490 172.799 174.700 -0.685 0.000 0.993 371 T CA -0.703 61.119 62.100 -0.464 0.000 0.975 371 T CB 0.562 69.231 68.868 -0.330 0.000 0.981 371 T HN 0.031 nan 8.240 nan 0.000 0.439 372 Y N 2.424 122.638 120.300 -0.143 0.000 2.331 372 Y HA 0.393 4.942 4.550 -0.001 0.000 0.338 372 Y C 1.385 177.145 175.900 -0.233 0.000 0.976 372 Y CA -0.927 57.114 58.100 -0.097 0.000 1.137 372 Y CB 0.892 39.373 38.460 0.036 0.000 1.172 372 Y HN 0.738 nan 8.280 nan 0.000 0.478 373 H N 0.220 119.393 119.070 0.171 0.000 2.557 373 H HA 0.203 4.758 4.556 -0.001 0.000 0.281 373 H C -0.281 175.092 175.328 0.074 0.000 0.990 373 H CA 0.697 56.799 56.048 0.091 0.000 1.278 373 H CB 0.862 30.649 29.762 0.043 0.000 1.451 373 H HN 0.644 nan 8.280 nan 0.000 0.516 374 D N -0.491 120.022 120.400 0.188 0.000 2.958 374 D HA 0.109 4.748 4.640 -0.001 0.000 0.306 374 D C 0.838 177.182 176.300 0.073 0.000 1.226 374 D CA -0.463 53.595 54.000 0.096 0.000 1.032 374 D CB 1.291 42.129 40.800 0.063 0.000 1.400 374 D HN -0.103 nan 8.370 nan 0.000 0.587 375 E N -0.154 120.051 120.200 0.009 0.000 2.474 375 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 375 E C 0.799 177.393 176.600 -0.011 0.000 1.041 375 E CA 0.442 56.817 56.400 -0.042 0.000 0.874 375 E CB 0.377 30.017 29.700 -0.100 0.000 0.914 375 E HN 0.345 nan 8.360 nan 0.000 0.498 376 S N -1.189 114.542 115.700 0.051 0.000 2.893 376 S HA 0.173 4.642 4.470 -0.001 0.000 0.258 376 S C 0.370 175.049 174.600 0.132 0.000 1.034 376 S CA -0.543 57.723 58.200 0.111 0.000 1.167 376 S CB 0.688 63.936 63.200 0.079 0.000 1.137 376 S HN -0.142 nan 8.310 nan 0.000 0.650 377 T N 2.062 116.709 114.554 0.155 0.000 2.847 377 T HA 0.677 5.026 4.350 -0.001 0.000 0.291 377 T C -1.219 173.645 174.700 0.274 0.000 0.998 377 T CA -0.473 61.724 62.100 0.161 0.000 0.967 377 T CB 1.724 70.673 68.868 0.136 0.000 0.954 377 T HN 0.268 nan 8.240 nan 0.000 0.441 378 V N 3.200 123.295 119.914 0.301 0.000 2.876 378 V HA 0.824 4.944 4.120 -0.001 0.000 0.312 378 V C -1.246 175.028 176.094 0.299 0.000 1.085 378 V CA -0.770 61.719 62.300 0.315 0.000 0.945 378 V CB 2.012 34.124 31.823 0.483 0.000 1.017 378 V HN 0.955 nan 8.190 nan 0.000 0.428 379 E N 5.420 125.717 120.200 0.161 0.000 2.317 379 E HA 0.694 5.043 4.350 -0.001 0.000 0.270 379 E C -1.760 174.816 176.600 -0.039 0.000 0.885 379 E CA -0.936 55.539 56.400 0.126 0.000 0.760 379 E CB 2.220 32.000 29.700 0.133 0.000 1.227 379 E HN 0.868 nan 8.360 nan 0.000 0.434 380 L N 0.579 121.712 121.223 -0.150 0.000 2.365 380 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 380 L C -1.199 175.582 176.870 -0.149 0.000 1.000 380 L CA -0.828 53.686 54.840 -0.543 0.000 0.819 380 L CB 1.934 43.301 42.059 -1.153 0.000 1.284 380 L HN 0.498 nan 8.230 nan 0.000 0.418 381 Q N 2.099 121.851 119.800 -0.080 0.000 2.340 381 Q HA 0.442 4.781 4.340 -0.001 0.000 0.268 381 Q C -0.401 175.658 176.000 0.099 0.000 1.031 381 Q CA -0.530 55.325 55.803 0.085 0.000 0.804 381 Q CB 2.331 31.057 28.738 -0.021 0.000 1.286 381 Q HN 0.818 nan 8.270 nan 0.000 0.448 382 S N 1.797 117.381 115.700 -0.192 0.000 2.576 382 S HA 0.093 4.562 4.470 -0.001 0.000 0.272 382 S C 1.159 175.600 174.600 -0.266 0.000 1.352 382 S CA -0.373 57.436 58.200 -0.651 0.000 1.021 382 S CB 0.362 62.855 63.200 -1.178 0.000 0.887 382 S HN 0.630 nan 8.310 nan 0.000 0.542 383 I N 1.653 122.104 120.570 -0.198 0.000 2.617 383 I HA 0.017 4.186 4.170 -0.001 0.000 0.256 383 I C 0.533 176.591 176.117 -0.097 0.000 1.167 383 I CA 0.771 62.012 61.300 -0.097 0.000 1.469 383 I CB -1.469 36.508 38.000 -0.038 0.000 1.098 383 I HN 0.660 nan 8.210 nan 0.000 0.436 384 D N 0.354 120.673 120.400 -0.136 0.000 2.175 384 D HA 0.368 5.007 4.640 -0.001 0.000 0.248 384 D C 1.065 177.302 176.300 -0.106 0.000 1.047 384 D CA -0.231 53.706 54.000 -0.104 0.000 0.883 384 D CB 1.313 42.053 40.800 -0.099 0.000 1.180 384 D HN -0.017 nan 8.370 nan 0.000 0.438 385 A N 2.188 124.965 122.820 -0.071 0.000 1.873 385 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 385 A C 1.853 179.398 177.584 -0.064 0.000 1.193 385 A CA 1.586 53.587 52.037 -0.060 0.000 0.629 385 A CB -0.981 17.994 19.000 -0.041 0.000 0.826 385 A HN 0.721 nan 8.150 nan 0.000 0.447 386 Q N -0.783 118.980 119.800 -0.061 0.000 2.443 386 Q HA -0.073 4.266 4.340 -0.001 0.000 0.213 386 Q C 2.094 178.051 176.000 -0.071 0.000 0.982 386 Q CA 0.807 56.577 55.803 -0.055 0.000 0.894 386 Q CB -0.373 28.337 28.738 -0.047 0.000 0.947 386 Q HN 0.736 nan 8.270 nan 0.000 0.480 387 A N 1.166 123.921 122.820 -0.108 0.000 1.975 387 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 387 A C 1.610 179.129 177.584 -0.108 0.000 1.170 387 A CA 0.703 52.650 52.037 -0.150 0.000 0.656 387 A CB 0.082 18.910 19.000 -0.287 0.000 0.821 387 A HN 0.118 nan 8.150 nan 0.000 0.449 388 K N 0.516 120.865 120.400 -0.085 0.000 2.522 388 K HA 0.143 4.462 4.320 -0.001 0.000 0.194 388 K C 1.050 177.630 176.600 -0.033 0.000 1.026 388 K CA 0.396 56.654 56.287 -0.049 0.000 1.119 388 K CB 0.125 32.599 32.500 -0.044 0.000 0.856 388 K HN 0.326 nan 8.250 nan 0.000 0.513 389 S N 0.682 116.360 115.700 -0.036 0.000 2.527 389 S HA 0.063 4.532 4.470 -0.001 0.000 0.222 389 S C 0.273 174.864 174.600 -0.015 0.000 0.985 389 S CA 0.653 58.838 58.200 -0.025 0.000 0.921 389 S CB 0.237 63.421 63.200 -0.027 0.000 0.772 389 S HN 0.121 nan 8.310 nan 0.000 0.529 390 K N 1.546 121.939 120.400 -0.011 0.000 2.604 390 K HA 0.328 4.647 4.320 -0.001 0.000 0.247 390 K C -0.364 176.245 176.600 0.015 0.000 0.956 390 K CA -0.436 55.852 56.287 0.003 0.000 0.896 390 K CB 1.316 33.821 32.500 0.008 0.000 1.131 390 K HN -0.072 nan 8.250 nan 0.000 0.440 391 M N 0.536 120.142 119.600 0.009 0.000 2.253 391 M HA -0.163 4.317 4.480 -0.001 0.000 0.199 391 M C 0.926 177.236 176.300 0.016 0.000 0.342 391 M CA 0.996 56.302 55.300 0.009 0.000 0.417 391 M CB -2.655 29.957 32.600 0.021 0.000 1.338 391 M HN 0.856 nan 8.290 nan 0.000 0.920 392 G N 0.592 109.396 108.800 0.006 0.000 2.846 392 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.204 392 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.204 392 G C 0.641 175.548 174.900 0.012 0.000 1.170 392 G CA 0.970 46.075 45.100 0.009 0.000 0.809 392 G HN 0.698 nan 8.290 nan 0.000 0.542 393 Q N 0.047 119.848 119.800 0.002 0.000 2.490 393 Q HA 0.278 4.617 4.340 -0.001 0.000 0.255 393 Q C -0.828 175.139 176.000 -0.055 0.000 0.997 393 Q CA -0.659 55.130 55.803 -0.024 0.000 0.709 393 Q CB 0.770 29.474 28.738 -0.057 0.000 1.255 393 Q HN 0.109 nan 8.270 nan 0.000 0.486 394 Q N 4.416 124.213 119.800 -0.005 0.000 2.509 394 Q HA 0.367 4.706 4.340 -0.001 0.000 0.230 394 Q C -0.841 175.119 176.000 -0.068 0.000 1.089 394 Q CA -0.077 55.725 55.803 -0.001 0.000 0.901 394 Q CB 0.934 29.785 28.738 0.188 0.000 1.208 394 Q HN 0.747 nan 8.270 nan 0.000 0.529 395 I N 1.989 122.285 120.570 -0.457 0.000 2.478 395 I HA 0.540 4.709 4.170 -0.001 0.000 0.287 395 I C -1.696 174.003 176.117 -0.697 0.000 1.042 395 I CA -0.884 60.233 61.300 -0.305 0.000 1.067 395 I CB 0.970 38.879 38.000 -0.151 0.000 1.233 395 I HN 0.158 nan 8.210 nan 0.000 0.431 396 F N 4.107 124.010 119.950 -0.079 0.000 2.577 396 F HA 0.592 5.118 4.527 -0.001 0.000 0.318 396 F C 0.055 175.530 175.800 -0.541 0.000 1.065 396 F CA -0.843 56.973 58.000 -0.307 0.000 0.929 396 F CB 2.180 40.997 39.000 -0.304 0.000 1.237 396 F HN 0.220 nan 8.300 nan 0.000 0.468 397 S N 1.487 116.835 115.700 -0.586 0.000 2.473 397 S HA 0.808 5.277 4.470 -0.001 0.000 0.307 397 S C -1.140 172.998 174.600 -0.770 0.000 1.094 397 S CA -0.561 57.327 58.200 -0.520 0.000 1.070 397 S CB 0.839 63.896 63.200 -0.238 0.000 1.019 397 S HN 0.433 nan 8.310 nan 0.000 0.480 398 F N 0.159 120.167 119.950 0.097 0.000 2.764 398 F HA 0.444 4.971 4.527 -0.001 0.000 0.347 398 F C 1.159 177.022 175.800 0.105 0.000 1.151 398 F CA -1.084 56.966 58.000 0.083 0.000 1.021 398 F CB 0.849 39.914 39.000 0.109 0.000 1.438 398 F HN 0.389 nan 8.300 nan 0.000 0.516 399 D N -0.444 120.182 120.400 0.376 0.000 2.347 399 D HA -0.022 4.617 4.640 -0.001 0.000 0.215 399 D C 0.041 176.576 176.300 0.391 0.000 0.976 399 D CA 1.305 55.525 54.000 0.366 0.000 0.884 399 D CB 0.557 41.568 40.800 0.352 0.000 0.915 399 D HN 0.265 nan 8.370 nan 0.000 0.526 400 Q N -0.348 119.642 119.800 0.317 0.000 2.574 400 Q HA 0.236 4.575 4.340 -0.001 0.000 0.265 400 Q C -2.175 173.762 176.000 -0.105 0.000 0.975 400 Q CA -0.413 55.361 55.803 -0.048 0.000 0.923 400 Q CB 1.740 30.166 28.738 -0.519 0.000 1.518 400 Q HN -0.217 nan 8.270 nan 0.000 0.401 401 V N 4.156 123.936 119.914 -0.223 0.000 2.487 401 V HA 0.624 4.743 4.120 -0.001 0.000 0.298 401 V C -0.938 174.964 176.094 -0.319 0.000 1.028 401 V CA -0.468 61.783 62.300 -0.080 0.000 0.860 401 V CB 1.406 33.343 31.823 0.189 0.000 0.991 401 V HN 0.724 nan 8.190 nan 0.000 0.427 402 F N 3.125 123.096 119.950 0.035 0.000 2.411 402 F HA 0.467 4.993 4.527 -0.001 0.000 0.352 402 F C 0.561 176.317 175.800 -0.074 0.000 1.123 402 F CA -0.500 57.488 58.000 -0.020 0.000 1.044 402 F CB 0.936 39.934 39.000 -0.004 0.000 1.135 402 F HN 0.569 nan 8.300 nan 0.000 0.461 403 H N 5.550 124.575 119.070 -0.073 0.000 2.836 403 H HA 0.090 4.645 4.556 -0.001 0.000 0.368 403 H C -1.524 173.731 175.328 -0.121 0.000 1.164 403 H CA -1.083 54.824 56.048 -0.235 0.000 1.425 403 H CB 0.974 30.572 29.762 -0.273 0.000 1.414 403 H HN 0.264 nan 8.280 nan 0.000 0.614 404 P HA -0.114 nan 4.420 nan 0.000 0.228 404 P C 0.615 177.832 177.300 -0.138 0.000 1.151 404 P CA 1.117 64.025 63.100 -0.321 0.000 0.770 404 P CB 0.342 31.788 31.700 -0.423 0.000 0.786 405 L N -0.823 120.419 121.223 0.032 0.000 2.728 405 L HA 0.160 4.499 4.340 -0.001 0.000 0.235 405 L C 0.493 177.410 176.870 0.078 0.000 1.197 405 L CA -0.062 54.835 54.840 0.096 0.000 0.992 405 L CB -0.180 41.995 42.059 0.193 0.000 1.263 405 L HN -0.176 nan 8.230 nan 0.000 0.484 406 S N 0.324 116.061 115.700 0.061 0.000 2.489 406 S HA 0.207 4.676 4.470 -0.001 0.000 0.277 406 S C 0.530 175.132 174.600 0.004 0.000 1.230 406 S CA -0.537 57.699 58.200 0.061 0.000 1.053 406 S CB 1.113 64.385 63.200 0.121 0.000 0.955 406 S HN 0.414 nan 8.310 nan 0.000 0.488 407 S N 3.871 119.579 115.700 0.014 0.000 2.585 407 S HA 0.143 4.612 4.470 -0.001 0.000 0.273 407 S C 1.097 175.682 174.600 -0.024 0.000 1.339 407 S CA -0.630 57.576 58.200 0.010 0.000 1.028 407 S CB 0.530 63.744 63.200 0.024 0.000 0.906 407 S HN 0.654 nan 8.310 nan 0.000 0.528 408 Q N 1.243 121.040 119.800 -0.005 0.000 2.297 408 Q HA -0.109 4.230 4.340 -0.001 0.000 0.208 408 Q C 2.180 178.172 176.000 -0.013 0.000 0.981 408 Q CA 1.594 57.375 55.803 -0.036 0.000 0.876 408 Q CB -0.655 28.048 28.738 -0.057 0.000 0.921 408 Q HN 0.854 nan 8.270 nan 0.000 0.446 409 S N 0.391 116.101 115.700 0.018 0.000 2.425 409 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 409 S C 1.254 175.899 174.600 0.074 0.000 1.024 409 S CA 0.640 58.888 58.200 0.079 0.000 0.951 409 S CB 0.149 63.390 63.200 0.068 0.000 0.796 409 S HN 0.180 nan 8.310 nan 0.000 0.498 410 D N 1.566 121.976 120.400 0.017 0.000 2.117 410 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 410 D C 1.952 178.202 176.300 -0.084 0.000 0.987 410 D CA 0.864 54.877 54.000 0.022 0.000 0.829 410 D CB -0.209 40.625 40.800 0.056 0.000 0.961 410 D HN 0.345 nan 8.370 nan 0.000 0.460 411 I N 0.517 120.907 120.570 -0.301 0.000 2.072 411 I HA -0.230 3.939 4.170 -0.001 0.000 0.235 411 I C 2.341 178.402 176.117 -0.093 0.000 1.058 411 I CA 0.825 61.821 61.300 -0.507 0.000 1.320 411 I CB -1.396 36.305 38.000 -0.498 0.000 1.047 411 I HN -0.014 nan 8.210 nan 0.000 0.397 412 F N 1.994 121.888 119.950 -0.093 0.000 2.214 412 F HA -0.278 4.248 4.527 -0.001 0.000 0.302 412 F C 2.486 178.304 175.800 0.029 0.000 1.063 412 F CA 2.022 60.022 58.000 0.000 0.000 1.319 412 F CB -0.452 38.533 39.000 -0.025 0.000 1.046 412 F HN 0.246 nan 8.300 nan 0.000 0.505 413 E N -0.607 119.511 120.200 -0.137 0.000 2.265 413 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 413 E C 2.011 178.490 176.600 -0.202 0.000 0.996 413 E CA 1.240 57.532 56.400 -0.179 0.000 0.832 413 E CB -0.136 29.554 29.700 -0.017 0.000 0.756 413 E HN 0.476 nan 8.360 nan 0.000 0.491 414 M N -0.955 118.559 119.600 -0.144 0.000 2.394 414 M HA -0.043 4.436 4.480 -0.001 0.000 0.266 414 M C 1.730 178.006 176.300 -0.040 0.000 1.098 414 M CA 0.662 55.890 55.300 -0.121 0.000 1.149 414 M CB 0.528 32.939 32.600 -0.314 0.000 1.369 414 M HN -0.006 nan 8.290 nan 0.000 0.450 415 V N -1.208 118.652 119.914 -0.091 0.000 2.323 415 V HA -0.203 3.916 4.120 -0.001 0.000 0.244 415 V C 2.307 178.221 176.094 -0.300 0.000 1.041 415 V CA 1.614 63.860 62.300 -0.089 0.000 1.025 415 V CB -1.190 30.634 31.823 0.002 0.000 0.656 415 V HN 0.651 nan 8.190 nan 0.000 0.451 416 S N 1.315 116.585 115.700 -0.717 0.000 2.444 416 S HA -0.295 4.174 4.470 -0.001 0.000 0.274 416 S C 0.157 174.630 174.600 -0.212 0.000 1.130 416 S CA 2.891 60.740 58.200 -0.584 0.000 1.243 416 S CB -1.774 61.111 63.200 -0.525 0.000 1.166 416 S HN 0.481 nan 8.310 nan 0.000 0.439 417 P HA -0.086 nan 4.420 nan 0.000 0.218 417 P C 1.300 178.571 177.300 -0.048 0.000 1.146 417 P CA 1.239 64.293 63.100 -0.077 0.000 0.820 417 P CB -0.182 31.477 31.700 -0.069 0.000 0.778 418 L N -2.719 118.471 121.223 -0.056 0.000 2.307 418 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 418 L C 2.074 178.935 176.870 -0.014 0.000 1.099 418 L CA 0.501 55.324 54.840 -0.030 0.000 0.816 418 L CB -0.530 41.507 42.059 -0.038 0.000 0.952 418 L HN -0.088 nan 8.230 nan 0.000 0.455 419 I N 0.079 120.638 120.570 -0.019 0.000 2.202 419 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 419 I C 2.535 178.638 176.117 -0.023 0.000 1.091 419 I CA 1.533 62.828 61.300 -0.009 0.000 1.368 419 I CB -0.373 37.653 38.000 0.042 0.000 1.058 419 I HN 0.229 nan 8.210 nan 0.000 0.410 420 Q N -0.893 118.899 119.800 -0.014 0.000 2.364 420 Q HA -0.162 4.177 4.340 -0.001 0.000 0.209 420 Q C 2.281 178.292 176.000 0.018 0.000 0.977 420 Q CA 1.371 57.170 55.803 -0.007 0.000 0.885 420 Q CB -0.268 28.465 28.738 -0.008 0.000 0.941 420 Q HN 0.455 nan 8.270 nan 0.000 0.464 421 S N 0.160 115.879 115.700 0.032 0.000 2.414 421 S HA -0.008 4.461 4.470 -0.001 0.000 0.227 421 S C 1.965 176.605 174.600 0.068 0.000 1.022 421 S CA 0.694 58.953 58.200 0.099 0.000 0.958 421 S CB -0.006 63.279 63.200 0.141 0.000 0.797 421 S HN 0.447 nan 8.310 nan 0.000 0.493 422 A N 1.477 124.299 122.820 0.004 0.000 1.908 422 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 422 A C 1.825 179.333 177.584 -0.127 0.000 1.181 422 A CA 1.500 53.507 52.037 -0.049 0.000 0.627 422 A CB -0.784 18.167 19.000 -0.081 0.000 0.818 422 A HN 0.550 nan 8.150 nan 0.000 0.445 423 L N -0.224 120.907 121.223 -0.153 0.000 2.633 423 L HA -0.030 4.309 4.340 -0.001 0.000 0.235 423 L C 0.617 177.345 176.870 -0.238 0.000 1.163 423 L CA 1.128 55.827 54.840 -0.235 0.000 0.859 423 L CB -0.373 41.606 42.059 -0.133 0.000 0.973 423 L HN 0.156 nan 8.230 nan 0.000 0.451 424 D N -0.488 119.797 120.400 -0.192 0.000 2.395 424 D HA 0.309 4.948 4.640 -0.001 0.000 0.213 424 D C 1.639 177.679 176.300 -0.435 0.000 1.110 424 D CA 0.822 54.669 54.000 -0.255 0.000 0.835 424 D CB 0.759 41.480 40.800 -0.131 0.000 0.965 424 D HN 0.210 nan 8.370 nan 0.000 0.505 425 G N -0.452 108.120 108.800 -0.380 0.000 2.184 425 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.206 425 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.206 425 G C -0.009 174.641 174.900 -0.416 0.000 0.995 425 G CA -0.446 44.406 45.100 -0.413 0.000 0.651 425 G HN 0.217 nan 8.290 nan 0.000 0.511 426 Y N 0.169 120.449 120.300 -0.034 0.000 2.496 426 Y HA 0.704 5.253 4.550 -0.001 0.000 0.325 426 Y C 0.628 176.503 175.900 -0.042 0.000 1.271 426 Y CA -1.498 56.582 58.100 -0.034 0.000 1.368 426 Y CB 0.641 39.080 38.460 -0.035 0.000 1.415 426 Y HN 0.015 nan 8.280 nan 0.000 0.527 427 N N 0.722 119.519 118.700 0.161 0.000 2.626 427 N HA 0.334 5.074 4.740 -0.001 0.000 0.242 427 N C -1.482 174.038 175.510 0.016 0.000 1.005 427 N CA -0.236 52.844 53.050 0.050 0.000 0.905 427 N CB 0.130 38.636 38.487 0.031 0.000 1.128 427 N HN 0.348 nan 8.380 nan 0.000 0.512 428 I N 0.750 121.315 120.570 -0.008 0.000 2.720 428 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 428 I C 0.348 176.409 176.117 -0.094 0.000 1.090 428 I CA -0.562 60.711 61.300 -0.045 0.000 1.384 428 I CB 0.823 38.799 38.000 -0.040 0.000 1.420 428 I HN 0.427 nan 8.210 nan 0.000 0.575 429 C N 7.493 126.716 119.300 -0.129 0.000 2.571 429 C HA 0.563 5.022 4.460 -0.001 0.000 0.343 429 C C -0.839 173.973 174.990 -0.297 0.000 1.082 429 C CA -0.660 58.210 59.018 -0.246 0.000 1.339 429 C CB -0.577 27.031 27.740 -0.220 0.000 1.893 429 C HN 0.489 nan 8.230 nan 0.000 0.445 430 I N 5.722 126.105 120.570 -0.311 0.000 2.359 430 I HA 0.565 4.734 4.170 -0.001 0.000 0.294 430 I C -0.254 175.712 176.117 -0.251 0.000 0.987 430 I CA -0.168 61.033 61.300 -0.165 0.000 1.225 430 I CB 0.949 38.958 38.000 0.015 0.000 1.366 430 I HN 0.440 nan 8.210 nan 0.000 0.466 431 F N 3.145 123.157 119.950 0.104 0.000 2.593 431 F HA 0.760 5.286 4.527 -0.001 0.000 0.320 431 F C 0.187 176.142 175.800 0.257 0.000 1.060 431 F CA -0.849 57.232 58.000 0.135 0.000 0.940 431 F CB 2.110 41.167 39.000 0.095 0.000 1.268 431 F HN 0.484 nan 8.300 nan 0.000 0.475 432 A N 2.099 125.205 122.820 0.475 0.000 2.374 432 A HA 0.720 5.039 4.320 -0.001 0.000 0.305 432 A C -2.243 175.539 177.584 0.330 0.000 1.053 432 A CA -0.565 51.693 52.037 0.368 0.000 0.726 432 A CB 0.914 20.048 19.000 0.222 0.000 1.229 432 A HN 0.760 nan 8.150 nan 0.000 0.431 433 Y N 1.155 121.551 120.300 0.160 0.000 2.524 433 Y HA 0.665 5.214 4.550 -0.001 0.000 0.347 433 Y C 0.229 176.172 175.900 0.070 0.000 1.005 433 Y CA 0.623 58.775 58.100 0.086 0.000 1.025 433 Y CB 2.213 40.730 38.460 0.096 0.000 1.275 433 Y HN 1.579 nan 8.280 nan 0.000 0.460 434 G N 3.503 112.204 108.800 -0.166 0.000 2.356 434 G HA2 0.213 4.172 3.960 -0.001 0.000 0.300 434 G HA3 0.213 4.172 3.960 -0.001 0.000 0.300 434 G C -1.886 172.939 174.900 -0.125 0.000 1.331 434 G CA -0.662 44.427 45.100 -0.018 0.000 0.905 434 G HN 0.847 nan 8.290 nan 0.000 0.587 435 Q N -1.040 118.737 119.800 -0.037 0.000 2.272 435 Q HA 0.677 5.016 4.340 -0.001 0.000 0.192 435 Q C -0.125 175.863 176.000 -0.020 0.000 1.059 435 Q CA -0.298 55.482 55.803 -0.039 0.000 1.084 435 Q CB 0.332 29.075 28.738 0.008 0.000 1.139 435 Q HN 0.381 nan 8.270 nan 0.000 0.593 436 T N 0.158 114.706 114.554 -0.010 0.000 2.851 436 T HA 0.430 4.780 4.350 -0.001 0.000 0.298 436 T C 0.665 175.381 174.700 0.026 0.000 0.977 436 T CA 0.609 62.711 62.100 0.003 0.000 1.126 436 T CB 0.464 69.332 68.868 -0.000 0.000 0.916 436 T HN 0.931 nan 8.240 nan 0.000 0.529 437 G N 2.419 111.237 108.800 0.030 0.000 2.132 437 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.228 437 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.228 437 G C 0.918 175.850 174.900 0.054 0.000 1.000 437 G CA 0.320 45.447 45.100 0.046 0.000 0.693 437 G HN 0.676 nan 8.290 nan 0.000 0.515 438 S N -1.134 114.585 115.700 0.032 0.000 2.384 438 S HA 0.467 4.936 4.470 -0.001 0.000 0.217 438 S C 1.932 176.517 174.600 -0.025 0.000 1.041 438 S CA 1.367 59.576 58.200 0.014 0.000 0.948 438 S CB 0.364 63.576 63.200 0.020 0.000 0.872 438 S HN 1.953 nan 8.310 nan 0.000 0.512 439 G N 0.469 109.266 108.800 -0.004 0.000 3.784 439 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.220 439 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.220 439 G C 0.589 175.511 174.900 0.037 0.000 0.895 439 G CA -0.077 45.017 45.100 -0.010 0.000 0.939 439 G HN 0.251 nan 8.290 nan 0.000 0.708 440 K N 0.371 120.795 120.400 0.039 0.000 1.965 440 K HA -0.074 4.246 4.320 -0.001 0.000 0.218 440 K C 2.575 179.197 176.600 0.036 0.000 1.048 440 K CA 2.228 58.541 56.287 0.044 0.000 0.960 440 K CB -0.439 32.093 32.500 0.054 0.000 0.732 440 K HN 0.183 nan 8.250 nan 0.000 0.444 441 T N 0.472 115.054 114.554 0.046 0.000 2.665 441 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 441 T C 1.663 176.375 174.700 0.019 0.000 1.035 441 T CA 1.716 63.834 62.100 0.029 0.000 1.151 441 T CB -0.504 68.384 68.868 0.033 0.000 0.862 441 T HN 0.288 nan 8.240 nan 0.000 0.438 442 Y N 1.939 122.201 120.300 -0.062 0.000 2.315 442 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 442 Y C 2.377 178.205 175.900 -0.120 0.000 1.154 442 Y CA 1.264 59.317 58.100 -0.078 0.000 1.229 442 Y CB -0.609 37.810 38.460 -0.069 0.000 0.980 442 Y HN 0.157 nan 8.280 nan 0.000 0.540 443 T N 0.064 114.643 114.554 0.042 0.000 2.866 443 T HA -0.077 4.272 4.350 -0.001 0.000 0.250 443 T C 1.922 176.503 174.700 -0.199 0.000 1.033 443 T CA 1.236 63.257 62.100 -0.132 0.000 1.145 443 T CB -0.110 68.583 68.868 -0.291 0.000 0.866 443 T HN 0.179 nan 8.240 nan 0.000 0.434 444 M N 1.518 121.040 119.600 -0.130 0.000 2.067 444 M HA -0.030 4.449 4.480 -0.001 0.000 0.260 444 M C 1.525 177.763 176.300 -0.104 0.000 1.069 444 M CA 1.665 56.914 55.300 -0.085 0.000 1.117 444 M CB -0.928 31.658 32.600 -0.023 0.000 1.334 444 M HN 0.165 nan 8.290 nan 0.000 0.407 445 D N -0.984 119.344 120.400 -0.120 0.000 2.458 445 D HA 0.374 5.013 4.640 -0.001 0.000 0.252 445 D C 1.303 177.464 176.300 -0.232 0.000 1.221 445 D CA 1.442 55.352 54.000 -0.151 0.000 0.985 445 D CB -0.273 40.451 40.800 -0.127 0.000 1.050 445 D HN 0.377 nan 8.370 nan 0.000 0.411 446 G N -0.649 107.973 108.800 -0.297 0.000 2.337 446 G HA2 0.114 4.073 3.960 -0.001 0.000 0.197 446 G HA3 0.114 4.073 3.960 -0.001 0.000 0.197 446 G C -1.058 173.626 174.900 -0.362 0.000 1.238 446 G CA -0.277 44.517 45.100 -0.510 0.000 1.119 446 G HN 0.748 nan 8.290 nan 0.000 0.514 447 V N -2.664 117.046 119.914 -0.340 0.000 2.735 447 V HA 0.813 4.932 4.120 -0.001 0.000 0.310 447 V C -0.961 175.066 176.094 -0.111 0.000 1.061 447 V CA -0.901 61.299 62.300 -0.167 0.000 0.913 447 V CB 1.967 33.729 31.823 -0.101 0.000 1.005 447 V HN 0.780 nan 8.190 nan 0.000 0.428 448 P HA -0.260 nan 4.420 nan 0.000 0.218 448 P C 1.115 178.404 177.300 -0.019 0.000 1.147 448 P CA 2.244 65.337 63.100 -0.013 0.000 0.827 448 P CB 0.271 31.982 31.700 0.018 0.000 0.778 449 E N -0.447 119.738 120.200 -0.025 0.000 2.112 449 E HA 0.017 4.366 4.350 -0.001 0.000 0.190 449 E C 0.307 176.888 176.600 -0.032 0.000 0.979 449 E CA 0.437 56.827 56.400 -0.016 0.000 0.814 449 E CB -0.258 29.442 29.700 0.000 0.000 0.762 449 E HN -0.011 nan 8.360 nan 0.000 0.460 450 S N 1.805 117.464 115.700 -0.068 0.000 2.718 450 S HA 0.309 4.778 4.470 -0.001 0.000 0.294 450 S C -0.353 174.137 174.600 -0.183 0.000 1.157 450 S CA -0.806 57.333 58.200 -0.101 0.000 1.121 450 S CB 1.540 64.695 63.200 -0.075 0.000 1.015 450 S HN 0.337 nan 8.310 nan 0.000 0.479 451 V N 2.130 121.958 119.914 -0.143 0.000 2.811 451 V HA 0.839 4.958 4.120 -0.001 0.000 0.302 451 V C 0.883 176.852 176.094 -0.208 0.000 1.063 451 V CA -0.192 62.009 62.300 -0.165 0.000 1.088 451 V CB 0.374 32.124 31.823 -0.120 0.000 0.982 451 V HN 0.719 nan 8.190 nan 0.000 0.485 452 G N 1.877 110.541 108.800 -0.227 0.000 2.782 452 G HA2 0.443 4.402 3.960 -0.001 0.000 0.201 452 G HA3 0.443 4.402 3.960 -0.001 0.000 0.201 452 G C 0.706 175.503 174.900 -0.172 0.000 1.374 452 G CA -0.061 44.910 45.100 -0.215 0.000 1.039 452 G HN 0.734 nan 8.290 nan 0.000 0.576 453 V N 0.373 120.227 119.914 -0.099 0.000 2.244 453 V HA -0.137 3.982 4.120 -0.001 0.000 0.244 453 V C 2.873 178.947 176.094 -0.034 0.000 1.042 453 V CA 1.676 63.989 62.300 0.021 0.000 1.006 453 V CB -0.885 31.008 31.823 0.116 0.000 0.641 453 V HN 0.554 nan 8.190 nan 0.000 0.446 454 I N 0.183 120.725 120.570 -0.046 0.000 2.145 454 I HA -0.224 3.945 4.170 -0.001 0.000 0.244 454 I C -0.110 175.962 176.117 -0.076 0.000 1.075 454 I CA 2.060 63.329 61.300 -0.051 0.000 1.332 454 I CB -1.611 36.356 38.000 -0.054 0.000 1.033 454 I HN 0.370 nan 8.210 nan 0.000 0.410 455 P HA -0.092 nan 4.420 nan 0.000 0.212 455 P C 1.493 178.686 177.300 -0.179 0.000 1.180 455 P CA 1.387 64.432 63.100 -0.090 0.000 0.902 455 P CB -0.091 31.558 31.700 -0.085 0.000 0.778 456 R N -0.353 119.943 120.500 -0.340 0.000 2.140 456 R HA -0.195 4.145 4.340 -0.001 0.000 0.250 456 R C 2.318 178.198 176.300 -0.700 0.000 1.150 456 R CA 2.424 58.113 56.100 -0.685 0.000 0.966 456 R CB -1.725 27.823 30.300 -1.254 0.000 0.869 456 R HN 0.399 nan 8.270 nan 0.000 0.445 457 T N -0.721 113.604 114.554 -0.381 0.000 2.529 457 T HA -0.188 4.161 4.350 -0.001 0.000 0.261 457 T C 1.984 176.639 174.700 -0.075 0.000 1.110 457 T CA 1.753 63.843 62.100 -0.016 0.000 1.192 457 T CB -1.020 67.893 68.868 0.075 0.000 0.864 457 T HN 0.028 nan 8.240 nan 0.000 0.407 458 V N 3.091 122.951 119.914 -0.090 0.000 2.277 458 V HA -0.425 3.694 4.120 -0.001 0.000 0.256 458 V C 2.539 178.632 176.094 -0.002 0.000 1.069 458 V CA 2.642 64.894 62.300 -0.080 0.000 1.096 458 V CB -1.538 30.305 31.823 0.033 0.000 0.741 458 V HN 0.538 nan 8.190 nan 0.000 0.470 459 D N -0.337 120.088 120.400 0.042 0.000 2.230 459 D HA -0.233 4.406 4.640 -0.001 0.000 0.189 459 D C 1.857 178.219 176.300 0.104 0.000 1.006 459 D CA 2.067 56.124 54.000 0.094 0.000 0.853 459 D CB -0.582 40.211 40.800 -0.012 0.000 0.959 459 D HN 0.434 nan 8.370 nan 0.000 0.449 460 L N 0.031 121.287 121.223 0.055 0.000 2.083 460 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 460 L C 1.974 178.851 176.870 0.011 0.000 1.083 460 L CA 1.193 56.082 54.840 0.081 0.000 0.752 460 L CB -0.604 41.567 42.059 0.187 0.000 0.899 460 L HN 0.066 nan 8.230 nan 0.000 0.433 461 L N -1.162 120.015 121.223 -0.078 0.000 2.081 461 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 461 L C 2.096 178.801 176.870 -0.275 0.000 1.080 461 L CA 1.936 56.633 54.840 -0.238 0.000 0.754 461 L CB -0.813 41.005 42.059 -0.402 0.000 0.893 461 L HN 0.251 nan 8.230 nan 0.000 0.433 462 F N -0.361 119.580 119.950 -0.015 0.000 2.147 462 F HA -0.067 4.459 4.527 -0.001 0.000 0.291 462 F C 2.357 178.153 175.800 -0.006 0.000 1.093 462 F CA 1.116 59.115 58.000 -0.002 0.000 1.263 462 F CB -0.954 38.051 39.000 0.009 0.000 1.036 462 F HN 0.084 nan 8.300 nan 0.000 0.481 463 D N -0.196 120.314 120.400 0.185 0.000 2.362 463 D HA -0.144 4.495 4.640 -0.001 0.000 0.215 463 D C 2.016 178.323 176.300 0.011 0.000 0.978 463 D CA 1.233 55.285 54.000 0.086 0.000 0.921 463 D CB -0.085 40.755 40.800 0.066 0.000 0.895 463 D HN 0.242 nan 8.370 nan 0.000 0.494 464 S N 0.008 115.697 115.700 -0.019 0.000 2.387 464 S HA 0.065 4.534 4.470 -0.001 0.000 0.221 464 S C 2.144 176.653 174.600 -0.152 0.000 1.041 464 S CA -0.096 58.017 58.200 -0.145 0.000 0.959 464 S CB 0.281 63.399 63.200 -0.135 0.000 0.843 464 S HN 0.236 nan 8.310 nan 0.000 0.488 465 I N 2.620 123.218 120.570 0.046 0.000 2.454 465 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 465 I C 2.323 178.555 176.117 0.192 0.000 1.156 465 I CA 1.028 62.471 61.300 0.239 0.000 1.433 465 I CB -0.420 37.773 38.000 0.323 0.000 1.082 465 I HN 0.300 nan 8.210 nan 0.000 0.432 466 R N 1.317 121.885 120.500 0.114 0.000 2.339 466 R HA 0.025 4.365 4.340 -0.001 0.000 0.199 466 R C 1.656 177.978 176.300 0.037 0.000 1.018 466 R CA 1.089 57.241 56.100 0.088 0.000 1.036 466 R CB -0.423 29.917 30.300 0.067 0.000 0.899 466 R HN 0.313 nan 8.270 nan 0.000 0.473 467 G N -0.527 108.247 108.800 -0.043 0.000 2.781 467 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.208 467 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.208 467 G C 0.333 175.186 174.900 -0.078 0.000 1.099 467 G CA -0.258 44.767 45.100 -0.125 0.000 0.776 467 G HN 0.221 nan 8.290 nan 0.000 0.532 468 Y N 0.534 120.916 120.300 0.135 0.000 2.466 468 Y HA 0.359 4.908 4.550 -0.002 0.000 0.272 468 Y C 1.949 178.002 175.900 0.256 0.000 1.169 468 Y CA -0.318 57.889 58.100 0.178 0.000 1.285 468 Y CB 0.421 38.967 38.460 0.143 0.000 1.078 468 Y HN -0.011 nan 8.280 nan 0.000 0.523 469 R N 0.311 121.002 120.500 0.318 0.000 3.179 469 R HA 0.106 4.445 4.340 -0.001 0.000 0.317 469 R C 0.558 176.966 176.300 0.179 0.000 1.331 469 R CA -0.069 56.178 56.100 0.245 0.000 1.184 469 R CB -0.123 30.296 30.300 0.198 0.000 1.408 469 R HN 0.214 nan 8.270 nan 0.000 0.598 470 N N -0.361 118.459 118.700 0.199 0.000 2.530 470 N HA 0.022 4.761 4.740 -0.001 0.000 0.216 470 N C 0.935 176.535 175.510 0.150 0.000 1.031 470 N CA 0.355 53.492 53.050 0.146 0.000 1.063 470 N CB 0.277 38.844 38.487 0.133 0.000 1.346 470 N HN 0.092 nan 8.380 nan 0.000 0.515 471 L N 0.136 121.479 121.223 0.201 0.000 2.592 471 L HA 0.386 4.725 4.340 -0.001 0.000 0.227 471 L C -0.193 176.807 176.870 0.217 0.000 1.127 471 L CA 0.708 55.666 54.840 0.197 0.000 0.884 471 L CB -0.960 41.235 42.059 0.227 0.000 1.065 471 L HN 0.409 nan 8.230 nan 0.000 0.457 472 G N -0.504 108.445 108.800 0.248 0.000 3.187 472 G HA2 0.041 4.001 3.960 -0.001 0.000 0.682 472 G HA3 0.041 4.001 3.960 -0.001 0.000 0.682 472 G C -1.637 173.452 174.900 0.314 0.000 1.266 472 G CA -0.473 44.716 45.100 0.148 0.000 0.902 472 G HN 0.094 nan 8.290 nan 0.000 0.589 473 W N 2.034 123.367 121.300 0.055 0.000 3.755 473 W HA 0.436 5.095 4.660 -0.002 0.000 0.277 473 W C -1.390 175.083 176.519 -0.077 0.000 1.237 473 W CA -0.626 56.710 57.345 -0.015 0.000 1.192 473 W CB 1.539 31.006 29.460 0.011 0.000 1.285 473 W HN 0.633 nan 8.180 nan 0.000 0.569 474 E N 3.421 123.724 120.200 0.171 0.000 2.238 474 E HA 0.494 4.844 4.350 -0.001 0.000 0.267 474 E C -1.497 175.081 176.600 -0.036 0.000 0.887 474 E CA -0.812 55.644 56.400 0.095 0.000 0.769 474 E CB 2.722 32.458 29.700 0.060 0.000 1.187 474 E HN 0.238 nan 8.360 nan 0.000 0.416 475 Y N 0.247 120.669 120.300 0.204 0.000 2.536 475 Y HA 0.378 4.928 4.550 -0.002 0.000 0.347 475 Y C -0.070 175.909 175.900 0.132 0.000 1.000 475 Y CA -0.973 57.218 58.100 0.151 0.000 1.051 475 Y CB 2.116 40.647 38.460 0.119 0.000 1.259 475 Y HN 0.386 nan 8.280 nan 0.000 0.468 476 E N 2.081 122.466 120.200 0.310 0.000 2.325 476 E HA 0.428 4.777 4.350 -0.001 0.000 0.248 476 E C -1.732 174.965 176.600 0.162 0.000 0.912 476 E CA -0.431 56.093 56.400 0.207 0.000 0.782 476 E CB 0.403 30.196 29.700 0.154 0.000 1.264 476 E HN 0.454 nan 8.360 nan 0.000 0.417 477 I N 4.556 125.211 120.570 0.142 0.000 2.460 477 I HA 0.036 4.205 4.170 -0.001 0.000 0.297 477 I C 0.561 176.719 176.117 0.068 0.000 1.139 477 I CA 0.363 61.700 61.300 0.061 0.000 1.340 477 I CB 0.207 38.214 38.000 0.011 0.000 1.444 477 I HN 0.356 nan 8.210 nan 0.000 0.557 478 K N 7.018 127.448 120.400 0.050 0.000 2.171 478 K HA 0.509 4.829 4.320 -0.001 0.000 0.274 478 K C -0.079 176.536 176.600 0.026 0.000 1.110 478 K CA -0.325 55.995 56.287 0.054 0.000 0.952 478 K CB 0.259 32.786 32.500 0.045 0.000 1.309 478 K HN 0.644 nan 8.250 nan 0.000 0.414 479 A N 3.255 126.110 122.820 0.060 0.000 2.287 479 A HA 0.528 4.847 4.320 -0.001 0.000 0.273 479 A C -0.508 177.118 177.584 0.070 0.000 1.091 479 A CA -0.215 51.847 52.037 0.043 0.000 0.817 479 A CB 0.830 19.949 19.000 0.199 0.000 1.069 479 A HN 0.717 nan 8.150 nan 0.000 0.492 480 T N 0.103 114.581 114.554 -0.128 0.000 3.012 480 T HA 0.564 4.913 4.350 -0.001 0.000 0.330 480 T C -1.622 172.876 174.700 -0.337 0.000 1.321 480 T CA -0.165 61.923 62.100 -0.018 0.000 1.067 480 T CB 0.728 69.568 68.868 -0.047 0.000 1.235 480 T HN 0.419 nan 8.240 nan 0.000 0.479 481 F N 3.006 122.961 119.950 0.008 0.000 2.585 481 F HA 0.733 5.259 4.527 -0.001 0.000 0.319 481 F C -0.085 175.730 175.800 0.025 0.000 1.165 481 F CA -1.069 56.937 58.000 0.010 0.000 0.949 481 F CB 1.216 40.219 39.000 0.005 0.000 1.218 481 F HN 0.588 nan 8.300 nan 0.000 0.453 482 L N -0.846 120.468 121.223 0.153 0.000 2.542 482 L HA 0.890 5.229 4.340 -0.001 0.000 0.239 482 L C -0.999 175.932 176.870 0.102 0.000 1.256 482 L CA -0.857 54.058 54.840 0.125 0.000 1.282 482 L CB 2.278 44.387 42.059 0.084 0.000 1.667 482 L HN 0.537 nan 8.230 nan 0.000 0.484 483 E N -0.892 119.348 120.200 0.067 0.000 2.310 483 E HA 0.569 4.919 4.350 -0.001 0.000 0.264 483 E C -2.115 174.448 176.600 -0.062 0.000 1.309 483 E CA -0.579 55.836 56.400 0.025 0.000 0.900 483 E CB 2.458 32.176 29.700 0.029 0.000 1.496 483 E HN 0.639 nan 8.360 nan 0.000 0.433 484 I N 0.807 121.301 120.570 -0.127 0.000 3.004 484 I HA 0.300 4.470 4.170 -0.001 0.000 0.305 484 I C -0.839 175.119 176.117 -0.265 0.000 1.312 484 I CA -0.552 60.624 61.300 -0.207 0.000 0.992 484 I CB 2.117 40.083 38.000 -0.056 0.000 1.282 484 I HN 0.714 nan 8.210 nan 0.000 0.449 485 Y N 2.765 122.816 120.300 -0.416 0.000 3.208 485 Y HA 0.334 4.883 4.550 -0.001 0.000 0.205 485 Y C 0.364 176.139 175.900 -0.209 0.000 0.923 485 Y CA 0.306 58.218 58.100 -0.313 0.000 1.596 485 Y CB 0.703 38.992 38.460 -0.285 0.000 1.478 485 Y HN 0.481 nan 8.280 nan 0.000 0.409 486 N N 1.433 119.995 118.700 -0.231 0.000 2.679 486 N HA 0.122 4.861 4.740 -0.001 0.000 0.302 486 N C -1.134 174.342 175.510 -0.056 0.000 1.941 486 N CA 0.400 53.308 53.050 -0.238 0.000 0.875 486 N CB 0.440 38.841 38.487 -0.144 0.000 1.278 486 N HN 0.432 nan 8.380 nan 0.000 0.490 487 E N -0.770 119.391 120.200 -0.065 0.000 2.694 487 E HA -0.155 4.194 4.350 -0.001 0.000 0.272 487 E C -0.741 175.880 176.600 0.035 0.000 1.040 487 E CA 0.378 56.778 56.400 0.001 0.000 0.809 487 E CB -1.677 28.033 29.700 0.016 0.000 1.389 487 E HN 0.265 nan 8.360 nan 0.000 0.413 488 V N 1.519 121.447 119.914 0.023 0.000 2.380 488 V HA 0.306 4.426 4.120 -0.001 0.000 0.272 488 V C -0.474 175.623 176.094 0.006 0.000 1.011 488 V CA -0.998 61.354 62.300 0.087 0.000 0.826 488 V CB 0.481 32.432 31.823 0.214 0.000 1.040 488 V HN 0.191 nan 8.190 nan 0.000 0.441 489 L N 6.174 127.423 121.223 0.043 0.000 2.513 489 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 489 L C 0.096 177.115 176.870 0.248 0.000 1.187 489 L CA 0.170 55.033 54.840 0.039 0.000 0.895 489 L CB -1.362 40.731 42.059 0.057 0.000 1.147 489 L HN 0.513 nan 8.230 nan 0.000 0.483 490 Y N 0.201 120.537 120.300 0.060 0.000 2.956 490 Y HA 0.619 5.168 4.550 -0.001 0.000 0.381 490 Y C -0.011 175.920 175.900 0.050 0.000 1.244 490 Y CA -1.243 56.885 58.100 0.046 0.000 1.291 490 Y CB 0.905 39.388 38.460 0.039 0.000 1.454 490 Y HN 0.538 nan 8.280 nan 0.000 0.797 491 D N -0.852 119.705 120.400 0.262 0.000 2.937 491 D HA 0.227 4.867 4.640 -0.001 0.000 0.215 491 D C -0.692 175.689 176.300 0.136 0.000 1.274 491 D CA -0.340 53.758 54.000 0.163 0.000 0.869 491 D CB 1.524 42.393 40.800 0.114 0.000 1.675 491 D HN 0.379 nan 8.370 nan 0.000 0.538 492 L N 2.730 124.036 121.223 0.138 0.000 2.591 492 L HA 0.211 4.550 4.340 -0.001 0.000 0.228 492 L C 1.383 178.249 176.870 -0.006 0.000 1.133 492 L CA 0.297 55.192 54.840 0.092 0.000 0.880 492 L CB 0.024 42.176 42.059 0.156 0.000 1.033 492 L HN 0.424 nan 8.230 nan 0.000 0.450 493 L N -1.854 119.367 121.223 -0.002 0.000 2.327 493 L HA 0.131 4.470 4.340 -0.001 0.000 0.192 493 L C 1.255 178.108 176.870 -0.029 0.000 1.158 493 L CA 0.160 54.962 54.840 -0.064 0.000 0.813 493 L CB -0.218 41.815 42.059 -0.044 0.000 1.021 493 L HN 0.141 nan 8.230 nan 0.000 0.481 494 S N -1.234 114.466 115.700 0.001 0.000 2.713 494 S HA 0.201 4.670 4.470 -0.001 0.000 0.283 494 S C 0.181 174.780 174.600 -0.003 0.000 1.161 494 S CA -0.691 57.509 58.200 -0.000 0.000 0.999 494 S CB 1.067 64.272 63.200 0.008 0.000 1.039 494 S HN 0.180 nan 8.310 nan 0.000 0.548 495 N N 0.866 119.557 118.700 -0.014 0.000 2.370 495 N HA 0.102 4.841 4.740 -0.001 0.000 0.198 495 N C -0.507 174.975 175.510 -0.047 0.000 1.156 495 N CA 0.138 53.169 53.050 -0.031 0.000 0.839 495 N CB 0.153 38.619 38.487 -0.036 0.000 0.989 495 N HN 0.583 nan 8.380 nan 0.000 0.468 519 E N 1.683 121.938 120.200 0.092 0.000 2.134 519 E HA 0.528 4.877 4.350 -0.001 0.000 0.278 519 E C -0.232 176.434 176.600 0.109 0.000 0.959 519 E CA -0.713 55.750 56.400 0.106 0.000 0.783 519 E CB 0.714 30.460 29.700 0.077 0.000 1.095 519 E HN 0.423 nan 8.360 nan 0.000 0.399 520 E N 3.192 123.476 120.200 0.140 0.000 2.185 520 E HA 0.228 4.577 4.350 -0.001 0.000 0.261 520 E C -0.310 176.398 176.600 0.179 0.000 0.879 520 E CA -0.920 55.570 56.400 0.150 0.000 0.756 520 E CB 1.086 30.883 29.700 0.162 0.000 1.152 520 E HN 0.676 nan 8.360 nan 0.000 0.416 521 T N -0.066 114.587 114.554 0.165 0.000 2.663 521 T HA 0.172 4.521 4.350 -0.001 0.000 0.325 521 T C 0.319 175.186 174.700 0.278 0.000 1.059 521 T CA -0.336 61.870 62.100 0.177 0.000 1.039 521 T CB 0.651 69.609 68.868 0.150 0.000 0.996 521 T HN 0.291 nan 8.240 nan 0.000 0.539 522 V N 2.311 122.372 119.914 0.246 0.000 2.487 522 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 522 V C -0.082 176.223 176.094 0.352 0.000 1.028 522 V CA -0.750 61.728 62.300 0.297 0.000 0.860 522 V CB 1.364 33.242 31.823 0.091 0.000 0.991 522 V HN 0.818 nan 8.190 nan 0.000 0.427 523 L N 3.330 124.825 121.223 0.452 0.000 3.289 523 L HA 0.551 4.890 4.340 -0.001 0.000 0.291 523 L C -0.402 176.579 176.870 0.185 0.000 1.279 523 L CA 0.339 55.322 54.840 0.239 0.000 1.025 523 L CB 0.401 42.538 42.059 0.131 0.000 1.413 523 L HN 0.772 nan 8.230 nan 0.000 0.593 524 D N -1.810 118.745 120.400 0.259 0.000 2.614 524 D HA 0.237 4.876 4.640 -0.001 0.000 0.203 524 D C -2.362 173.953 176.300 0.024 0.000 1.312 524 D CA -0.995 53.063 54.000 0.098 0.000 0.889 524 D CB 2.243 43.113 40.800 0.117 0.000 1.615 524 D HN -0.298 nan 8.370 nan 0.000 0.567 525 P HA -0.180 nan 4.420 nan 0.000 0.216 525 P C 1.039 178.321 177.300 -0.031 0.000 1.167 525 P CA 1.375 64.222 63.100 -0.423 0.000 0.914 525 P CB 0.169 31.474 31.700 -0.659 0.000 0.793 526 N N -1.914 116.771 118.700 -0.025 0.000 2.364 526 N HA -0.196 4.543 4.740 -0.001 0.000 0.183 526 N C 1.701 177.281 175.510 0.116 0.000 1.022 526 N CA 1.007 54.074 53.050 0.029 0.000 0.883 526 N CB -0.661 37.821 38.487 -0.009 0.000 0.965 526 N HN 0.189 nan 8.380 nan 0.000 0.438 527 H N 0.010 119.106 119.070 0.043 0.000 2.326 527 H HA -0.054 4.501 4.556 -0.001 0.000 0.301 527 H C 1.882 177.303 175.328 0.154 0.000 1.081 527 H CA 1.725 57.827 56.048 0.088 0.000 1.334 527 H CB -0.776 29.022 29.762 0.061 0.000 1.385 527 H HN 0.248 nan 8.280 nan 0.000 0.504 528 L N 0.484 121.622 121.223 -0.143 0.000 2.131 528 L HA -0.005 4.334 4.340 -0.001 0.000 0.210 528 L C 2.452 179.374 176.870 0.086 0.000 1.092 528 L CA 1.644 56.425 54.840 -0.098 0.000 0.759 528 L CB -0.689 41.438 42.059 0.114 0.000 0.903 528 L HN 0.211 nan 8.230 nan 0.000 0.435 529 R N -2.005 118.572 120.500 0.127 0.000 2.235 529 R HA -0.164 4.176 4.340 -0.001 0.000 0.213 529 R C 2.109 178.501 176.300 0.152 0.000 1.059 529 R CA 1.023 57.212 56.100 0.148 0.000 0.997 529 R CB -0.165 30.183 30.300 0.079 0.000 0.884 529 R HN 0.596 nan 8.270 nan 0.000 0.462 530 H N 0.500 119.597 119.070 0.044 0.000 2.287 530 H HA -0.063 4.492 4.556 -0.001 0.000 0.309 530 H C 1.699 177.040 175.328 0.021 0.000 1.059 530 H CA 1.747 57.812 56.048 0.027 0.000 1.357 530 H CB -0.223 29.567 29.762 0.046 0.000 1.409 530 H HN 0.081 nan 8.280 nan 0.000 0.515 531 L N -0.753 120.376 121.223 -0.156 0.000 2.351 531 L HA -0.064 4.275 4.340 -0.001 0.000 0.220 531 L C 2.418 178.979 176.870 -0.514 0.000 1.127 531 L CA 1.748 56.361 54.840 -0.379 0.000 0.786 531 L CB -1.363 40.523 42.059 -0.289 0.000 0.914 531 L HN 0.350 nan 8.230 nan 0.000 0.443 532 M N -0.822 118.678 119.600 -0.166 0.000 2.098 532 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 532 M C 2.348 178.640 176.300 -0.013 0.000 1.072 532 M CA 1.524 56.858 55.300 0.056 0.000 1.133 532 M CB -0.154 32.593 32.600 0.245 0.000 1.344 532 M HN 0.293 nan 8.290 nan 0.000 0.414 533 H N -0.650 118.343 119.070 -0.129 0.000 2.457 533 H HA -0.041 4.515 4.556 -0.001 0.000 0.294 533 H C 1.956 177.172 175.328 -0.186 0.000 1.064 533 H CA 1.946 57.925 56.048 -0.116 0.000 1.330 533 H CB -0.621 29.098 29.762 -0.072 0.000 1.395 533 H HN 0.403 nan 8.280 nan 0.000 0.541 534 T N 0.063 114.480 114.554 -0.228 0.000 2.708 534 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 534 T C 2.388 176.972 174.700 -0.194 0.000 1.037 534 T CA 1.344 63.276 62.100 -0.279 0.000 1.146 534 T CB -0.524 68.083 68.868 -0.435 0.000 0.865 534 T HN 0.492 nan 8.240 nan 0.000 0.435 535 A N 1.597 124.267 122.820 -0.251 0.000 1.902 535 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 535 A C 2.201 179.753 177.584 -0.053 0.000 1.181 535 A CA 2.120 54.061 52.037 -0.160 0.000 0.623 535 A CB -0.573 18.319 19.000 -0.181 0.000 0.818 535 A HN 0.403 nan 8.150 nan 0.000 0.443 536 K N 0.340 120.699 120.400 -0.067 0.000 2.032 536 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 536 K C 2.155 178.727 176.600 -0.046 0.000 1.048 536 K CA 2.399 58.646 56.287 -0.066 0.000 0.927 536 K CB -0.499 31.908 32.500 -0.155 0.000 0.712 536 K HN 0.693 nan 8.250 nan 0.000 0.441 537 M N -0.932 118.640 119.600 -0.048 0.000 2.123 537 M HA -0.063 4.416 4.480 -0.001 0.000 0.263 537 M C 1.852 178.138 176.300 -0.023 0.000 1.069 537 M CA 1.907 57.191 55.300 -0.027 0.000 1.133 537 M CB -0.639 31.949 32.600 -0.019 0.000 1.356 537 M HN 0.020 nan 8.290 nan 0.000 0.415 538 N N 1.635 120.313 118.700 -0.036 0.000 2.585 538 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 538 N C 0.337 175.849 175.510 0.003 0.000 1.102 538 N CA 0.507 53.543 53.050 -0.023 0.000 0.920 538 N CB -0.053 38.409 38.487 -0.041 0.000 0.963 538 N HN 0.361 nan 8.380 nan 0.000 0.447 539 R N 0.895 121.399 120.500 0.007 0.000 3.657 539 R HA 0.265 4.604 4.340 -0.001 0.000 0.220 539 R C -0.630 175.682 176.300 0.019 0.000 1.548 539 R CA -0.196 55.921 56.100 0.028 0.000 1.465 539 R CB -0.276 30.040 30.300 0.028 0.000 1.330 539 R HN -0.023 nan 8.270 nan 0.000 0.707 540 A N 2.947 125.778 122.820 0.018 0.000 2.990 540 A HA 0.188 4.507 4.320 -0.001 0.000 0.282 540 A C -0.173 177.420 177.584 0.016 0.000 1.688 540 A CA -0.139 51.904 52.037 0.010 0.000 1.391 540 A CB -0.391 18.610 19.000 0.001 0.000 1.112 540 A HN 0.606 nan 8.150 nan 0.000 0.588 541 T N -0.787 113.779 114.554 0.020 0.000 2.892 541 T HA 0.691 5.040 4.350 -0.001 0.000 0.311 541 T C -0.255 174.456 174.700 0.019 0.000 1.033 541 T CA 0.002 62.116 62.100 0.023 0.000 0.991 541 T CB 1.185 70.075 68.868 0.038 0.000 0.981 541 T HN 0.900 nan 8.240 nan 0.000 0.457 542 A N 3.057 125.886 122.820 0.015 0.000 2.303 542 A HA 0.712 5.031 4.320 -0.001 0.000 0.317 542 A C 0.667 178.262 177.584 0.017 0.000 1.149 542 A CA -0.860 51.185 52.037 0.014 0.000 0.822 542 A CB 0.319 19.325 19.000 0.009 0.000 1.131 542 A HN 0.990 nan 8.150 nan 0.000 0.493 543 S N 1.462 117.172 115.700 0.017 0.000 3.631 543 S HA 0.069 4.538 4.470 -0.001 0.000 0.431 543 S C 0.937 175.550 174.600 0.021 0.000 1.132 543 S CA 1.276 59.487 58.200 0.019 0.000 1.188 543 S CB -0.679 62.530 63.200 0.015 0.000 0.805 543 S HN 1.168 nan 8.310 nan 0.000 0.526 544 T N 1.305 115.877 114.554 0.030 0.000 4.386 544 T HA -0.265 4.084 4.350 -0.001 0.000 0.320 544 T C 0.774 175.497 174.700 0.039 0.000 0.916 544 T CA 0.698 62.822 62.100 0.040 0.000 2.028 544 T CB -1.858 67.029 68.868 0.032 0.000 1.935 544 T HN 1.418 nan 8.240 nan 0.000 0.894 551 S N 0.645 116.359 115.700 0.024 0.000 2.561 551 S HA 0.215 4.684 4.470 -0.001 0.000 0.225 551 S C 1.198 175.763 174.600 -0.059 0.000 0.977 551 S CA 0.319 58.512 58.200 -0.011 0.000 0.926 551 S CB -0.136 63.061 63.200 -0.005 0.000 0.769 551 S HN 0.428 nan 8.310 nan 0.000 0.533 552 R N 1.248 121.701 120.500 -0.078 0.000 2.566 552 R HA 0.314 4.653 4.340 -0.001 0.000 0.388 552 R C -0.467 175.642 176.300 -0.318 0.000 0.989 552 R CA 0.183 56.146 56.100 -0.229 0.000 1.164 552 R CB 1.113 31.200 30.300 -0.355 0.000 1.459 552 R HN 0.435 nan 8.270 nan 0.000 0.553 553 S N 0.236 115.842 115.700 -0.156 0.000 2.508 553 S HA 0.389 4.858 4.470 -0.001 0.000 0.284 553 S C -0.469 174.075 174.600 -0.094 0.000 1.192 553 S CA -0.839 57.272 58.200 -0.148 0.000 1.070 553 S CB 1.301 64.506 63.200 0.008 0.000 1.004 553 S HN 0.122 nan 8.310 nan 0.000 0.493 554 H N 1.605 120.664 119.070 -0.017 0.000 2.685 554 H HA 0.485 5.040 4.556 -0.001 0.000 0.286 554 H C -0.035 175.307 175.328 0.022 0.000 1.102 554 H CA -0.734 55.320 56.048 0.010 0.000 1.254 554 H CB 0.506 30.279 29.762 0.017 0.000 1.397 554 H HN 0.855 nan 8.280 nan 0.000 0.473 555 A N 5.314 128.224 122.820 0.151 0.000 2.805 555 A HA 0.341 4.660 4.320 -0.001 0.000 0.301 555 A C 0.518 178.141 177.584 0.065 0.000 1.557 555 A CA -0.413 51.680 52.037 0.093 0.000 1.254 555 A CB -0.768 18.275 19.000 0.073 0.000 1.114 555 A HN 0.406 nan 8.150 nan 0.000 0.553 556 V N 1.560 121.505 119.914 0.051 0.000 3.214 556 V HA 0.561 4.681 4.120 -0.001 0.000 0.306 556 V C 0.745 176.799 176.094 -0.066 0.000 1.078 556 V CA -0.137 62.159 62.300 -0.008 0.000 1.077 556 V CB 1.389 33.212 31.823 -0.001 0.000 1.121 556 V HN 0.715 nan 8.190 nan 0.000 0.468 557 T N 1.783 116.249 114.554 -0.147 0.000 3.706 557 T HA 0.185 4.534 4.350 -0.001 0.000 0.292 557 T C -0.575 173.944 174.700 -0.302 0.000 0.693 557 T CA -0.811 61.113 62.100 -0.294 0.000 1.126 557 T CB 0.124 68.805 68.868 -0.311 0.000 1.043 557 T HN 0.679 nan 8.240 nan 0.000 0.501 558 K N 2.005 122.248 120.400 -0.262 0.000 2.355 558 K HA 0.505 4.824 4.320 -0.001 0.000 0.270 558 K C -0.067 176.391 176.600 -0.237 0.000 1.003 558 K CA -0.535 55.633 56.287 -0.197 0.000 0.957 558 K CB 1.290 33.716 32.500 -0.124 0.000 0.939 558 K HN 0.389 nan 8.250 nan 0.000 0.482 559 L N 1.829 122.951 121.223 -0.169 0.000 2.439 559 L HA 0.097 4.436 4.340 -0.001 0.000 0.264 559 L C -0.340 176.467 176.870 -0.104 0.000 1.531 559 L CA -0.217 54.531 54.840 -0.153 0.000 0.727 559 L CB 0.730 42.681 42.059 -0.181 0.000 0.952 559 L HN 0.716 nan 8.230 nan 0.000 0.521 560 E N 1.816 121.975 120.200 -0.070 0.000 2.404 560 E HA 0.302 4.651 4.350 -0.001 0.000 0.261 560 E C -1.274 175.310 176.600 -0.027 0.000 1.074 560 E CA 0.157 56.531 56.400 -0.042 0.000 0.917 560 E CB 0.933 30.622 29.700 -0.018 0.000 0.965 560 E HN 0.479 nan 8.360 nan 0.000 0.433 561 L N 3.780 124.994 121.223 -0.015 0.000 2.327 561 L HA 0.591 4.930 4.340 -0.001 0.000 0.258 561 L C -0.334 176.606 176.870 0.117 0.000 1.024 561 L CA -1.183 53.671 54.840 0.024 0.000 0.825 561 L CB 1.891 43.895 42.059 -0.093 0.000 1.386 561 L HN 0.449 nan 8.230 nan 0.000 0.417 562 I N -0.681 120.045 120.570 0.260 0.000 2.722 562 I HA 0.789 4.958 4.170 -0.001 0.000 0.292 562 I C -0.783 175.523 176.117 0.313 0.000 1.267 562 I CA -0.434 61.022 61.300 0.259 0.000 1.036 562 I CB 1.559 39.644 38.000 0.141 0.000 1.281 562 I HN 0.606 nan 8.210 nan 0.000 0.423 563 G N 6.201 115.077 108.800 0.127 0.000 2.719 563 G HA2 0.674 4.633 3.960 -0.001 0.000 0.298 563 G HA3 0.674 4.633 3.960 -0.001 0.000 0.298 563 G C -1.059 174.039 174.900 0.330 0.000 1.433 563 G CA -0.886 44.079 45.100 -0.225 0.000 1.034 563 G HN 0.860 nan 8.290 nan 0.000 0.517 564 R N 1.750 122.278 120.500 0.045 0.000 2.393 564 R HA 0.345 4.684 4.340 -0.001 0.000 0.315 564 R C -0.958 174.880 176.300 -0.770 0.000 0.952 564 R CA -0.995 54.930 56.100 -0.291 0.000 0.842 564 R CB 1.445 31.648 30.300 -0.161 0.000 1.163 564 R HN 0.593 nan 8.270 nan 0.000 0.450 565 H N 2.699 120.849 119.070 -1.533 0.000 3.217 565 H HA 0.157 4.712 4.556 -0.001 0.000 0.272 565 H C -0.471 174.538 175.328 -0.531 0.000 0.929 565 H CA 0.644 55.904 56.048 -1.314 0.000 1.425 565 H CB 0.252 29.254 29.762 -1.267 0.000 1.505 565 H HN 0.783 nan 8.280 nan 0.000 0.542 571 I N -1.793 118.810 120.570 0.055 0.000 2.834 571 I HA 0.349 4.518 4.170 -0.001 0.000 0.276 571 I C -0.176 176.018 176.117 0.129 0.000 1.522 571 I CA -0.645 60.706 61.300 0.085 0.000 0.858 571 I CB 1.083 39.109 38.000 0.042 0.000 1.585 571 I HN -0.228 nan 8.210 nan 0.000 0.574 572 S N 2.677 118.508 115.700 0.219 0.000 3.184 572 S HA 0.081 4.550 4.470 -0.001 0.000 0.376 572 S C 0.419 175.096 174.600 0.129 0.000 1.163 572 S CA 0.018 58.305 58.200 0.145 0.000 1.314 572 S CB -0.200 63.051 63.200 0.086 0.000 0.962 572 S HN 0.440 nan 8.310 nan 0.000 0.543 573 V N 3.736 123.685 119.914 0.058 0.000 2.439 573 V HA 0.730 4.849 4.120 -0.001 0.000 0.282 573 V C 0.963 177.053 176.094 -0.008 0.000 1.039 573 V CA -0.200 62.126 62.300 0.043 0.000 0.913 573 V CB 1.446 33.287 31.823 0.029 0.000 0.983 573 V HN 0.874 nan 8.190 nan 0.000 0.460 574 G N 2.923 111.714 108.800 -0.014 0.000 3.247 574 G HA2 0.888 4.848 3.960 -0.001 0.000 0.226 574 G HA3 0.888 4.848 3.960 -0.001 0.000 0.226 574 G C -0.487 174.390 174.900 -0.038 0.000 1.220 574 G CA 0.163 45.235 45.100 -0.046 0.000 0.875 574 G HN 1.181 nan 8.290 nan 0.000 0.606 575 S N -2.080 113.589 115.700 -0.052 0.000 2.660 575 S HA 0.628 5.097 4.470 -0.001 0.000 0.264 575 S C -2.136 172.418 174.600 -0.076 0.000 1.131 575 S CA -0.693 57.470 58.200 -0.061 0.000 0.846 575 S CB 1.295 64.468 63.200 -0.046 0.000 1.151 575 S HN 1.094 nan 8.310 nan 0.000 0.486 576 I N 1.592 122.106 120.570 -0.093 0.000 2.731 576 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 576 I C -1.336 174.701 176.117 -0.134 0.000 1.399 576 I CA -0.336 60.899 61.300 -0.107 0.000 1.048 576 I CB 2.141 40.071 38.000 -0.117 0.000 1.345 576 I HN 0.914 nan 8.210 nan 0.000 0.425 577 N N 6.096 124.702 118.700 -0.156 0.000 2.610 577 N HA 0.301 5.040 4.740 -0.001 0.000 0.307 577 N C -0.416 174.943 175.510 -0.251 0.000 1.813 577 N CA -0.265 52.665 53.050 -0.199 0.000 0.901 577 N CB 1.263 39.623 38.487 -0.211 0.000 1.354 577 N HN 0.457 nan 8.380 nan 0.000 0.491 578 L N 0.957 122.069 121.223 -0.184 0.000 2.615 578 L HA 0.066 4.405 4.340 -0.001 0.000 0.284 578 L C 0.223 177.010 176.870 -0.139 0.000 1.237 578 L CA 0.429 55.183 54.840 -0.143 0.000 0.905 578 L CB -0.001 42.003 42.059 -0.091 0.000 1.149 578 L HN -0.197 nan 8.230 nan 0.000 0.499 579 V N 2.059 121.912 119.914 -0.102 0.000 2.925 579 V HA 0.313 4.432 4.120 -0.001 0.000 0.311 579 V C -0.642 175.523 176.094 0.119 0.000 1.104 579 V CA -0.603 61.699 62.300 0.004 0.000 0.954 579 V CB 2.399 34.232 31.823 0.016 0.000 1.022 579 V HN 0.765 nan 8.190 nan 0.000 0.427 580 D N 3.856 124.331 120.400 0.125 0.000 2.412 580 D HA 0.352 4.991 4.640 -0.001 0.000 0.276 580 D C -0.076 176.316 176.300 0.153 0.000 1.196 580 D CA -0.238 53.838 54.000 0.126 0.000 0.905 580 D CB 0.581 41.428 40.800 0.079 0.000 1.081 580 D HN 0.389 nan 8.370 nan 0.000 0.502 581 L N 0.964 122.290 121.223 0.171 0.000 2.472 581 L HA 0.241 4.581 4.340 -0.001 0.000 0.273 581 L C 1.254 178.218 176.870 0.156 0.000 1.254 581 L CA -0.343 54.602 54.840 0.176 0.000 0.823 581 L CB 0.188 42.255 42.059 0.013 0.000 1.096 581 L HN 0.302 nan 8.230 nan 0.000 0.521 582 A N 0.449 123.401 122.820 0.220 0.000 2.322 582 A HA 0.508 4.827 4.320 -0.001 0.000 0.269 582 A C 0.543 178.076 177.584 -0.085 0.000 1.094 582 A CA -0.001 52.049 52.037 0.022 0.000 0.807 582 A CB 0.352 19.298 19.000 -0.091 0.000 1.047 582 A HN 0.813 nan 8.150 nan 0.000 0.487 583 G N 0.421 109.168 108.800 -0.089 0.000 2.115 583 G HA2 0.206 4.165 3.960 -0.001 0.000 0.244 583 G HA3 0.206 4.165 3.960 -0.001 0.000 0.244 583 G C 1.019 175.810 174.900 -0.181 0.000 1.105 583 G CA 0.499 45.529 45.100 -0.117 0.000 0.893 583 G HN 1.577 nan 8.290 nan 0.000 0.443 584 S N 0.899 116.441 115.700 -0.264 0.000 2.558 584 S HA 0.013 4.482 4.470 -0.001 0.000 0.217 584 S C 1.035 175.549 174.600 -0.142 0.000 0.975 584 S CA 0.646 58.654 58.200 -0.321 0.000 0.912 584 S CB -0.017 62.833 63.200 -0.584 0.000 0.776 584 S HN 0.816 nan 8.310 nan 0.000 0.526 585 E N 2.049 122.196 120.200 -0.088 0.000 2.376 585 E HA 0.312 4.661 4.350 -0.001 0.000 0.254 585 E C -0.705 175.873 176.600 -0.035 0.000 1.213 585 E CA -0.431 55.947 56.400 -0.037 0.000 0.945 585 E CB 0.158 29.851 29.700 -0.012 0.000 1.057 585 E HN 0.096 nan 8.360 nan 0.000 0.479 586 S N 1.786 117.477 115.700 -0.014 0.000 2.564 586 S HA 0.307 4.776 4.470 -0.001 0.000 0.278 586 S C -1.841 172.749 174.600 -0.016 0.000 1.333 586 S CA -0.811 57.381 58.200 -0.014 0.000 1.048 586 S CB 0.357 63.557 63.200 -0.000 0.000 0.900 586 S HN 0.477 nan 8.310 nan 0.000 0.505 599 I N 1.181 121.688 120.570 -0.106 0.000 2.053 599 I HA -0.242 3.928 4.170 -0.001 0.000 0.236 599 I C 0.550 176.618 176.117 -0.082 0.000 1.038 599 I CA 1.594 62.842 61.300 -0.087 0.000 1.304 599 I CB -0.461 37.480 38.000 -0.097 0.000 1.023 599 I HN 0.595 nan 8.210 nan 0.000 0.395 600 K N 0.289 120.622 120.400 -0.111 0.000 2.905 600 K HA -0.256 4.063 4.320 -0.001 0.000 0.256 600 K C 0.994 177.567 176.600 -0.045 0.000 1.008 600 K CA 0.803 57.039 56.287 -0.085 0.000 0.752 600 K CB -1.433 31.012 32.500 -0.092 0.000 1.216 600 K HN 0.434 nan 8.250 nan 0.000 0.479 601 R N -0.908 119.570 120.500 -0.035 0.000 2.148 601 R HA 0.056 4.395 4.340 -0.001 0.000 0.223 601 R C 1.798 178.093 176.300 -0.009 0.000 1.088 601 R CA 1.127 57.212 56.100 -0.025 0.000 0.985 601 R CB -0.080 30.207 30.300 -0.021 0.000 0.880 601 R HN 0.147 nan 8.270 nan 0.000 0.451 602 S N 1.179 116.899 115.700 0.033 0.000 2.407 602 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 602 S C 1.696 176.292 174.600 -0.006 0.000 1.036 602 S CA 1.272 59.515 58.200 0.072 0.000 1.013 602 S CB -0.109 63.262 63.200 0.284 0.000 0.820 602 S HN 0.108 nan 8.310 nan 0.000 0.476 603 L N 1.356 122.569 121.223 -0.017 0.000 2.084 603 L HA 0.012 4.351 4.340 -0.001 0.000 0.202 603 L C 2.625 179.426 176.870 -0.115 0.000 1.074 603 L CA 1.589 56.377 54.840 -0.088 0.000 0.757 603 L CB -1.049 40.952 42.059 -0.097 0.000 0.918 603 L HN 0.357 nan 8.230 nan 0.000 0.444 604 S N -1.000 114.648 115.700 -0.087 0.000 2.465 604 S HA -0.206 4.263 4.470 -0.001 0.000 0.241 604 S C 1.856 176.414 174.600 -0.070 0.000 1.000 604 S CA 1.355 59.506 58.200 -0.082 0.000 0.964 604 S CB -0.285 62.884 63.200 -0.052 0.000 0.763 604 S HN 0.432 nan 8.310 nan 0.000 0.512 605 E N 1.421 121.583 120.200 -0.063 0.000 2.102 605 E HA 0.202 4.551 4.350 -0.001 0.000 0.190 605 E C 1.848 178.403 176.600 -0.075 0.000 0.971 605 E CA 0.611 56.978 56.400 -0.056 0.000 0.821 605 E CB -0.663 29.018 29.700 -0.032 0.000 0.777 605 E HN 0.504 nan 8.360 nan 0.000 0.460 606 L N 0.900 122.066 121.223 -0.095 0.000 2.012 606 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 606 L C 2.454 179.268 176.870 -0.093 0.000 1.073 606 L CA 2.148 56.915 54.840 -0.122 0.000 0.748 606 L CB -0.872 41.059 42.059 -0.213 0.000 0.891 606 L HN 0.417 nan 8.230 nan 0.000 0.431 607 T N -2.171 112.325 114.554 -0.098 0.000 2.597 607 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 607 T C 1.683 176.408 174.700 0.040 0.000 1.053 607 T CA 1.767 63.889 62.100 0.037 0.000 1.165 607 T CB -0.718 68.126 68.868 -0.040 0.000 0.863 607 T HN 0.311 nan 8.240 nan 0.000 0.427 608 N N 1.562 120.252 118.700 -0.017 0.000 2.043 608 N HA -0.079 4.660 4.740 -0.001 0.000 0.193 608 N C 2.134 177.600 175.510 -0.073 0.000 1.037 608 N CA 1.521 54.549 53.050 -0.036 0.000 0.851 608 N CB -1.084 37.372 38.487 -0.052 0.000 1.027 608 N HN 0.386 nan 8.380 nan 0.000 0.422 609 V N 1.984 121.830 119.914 -0.114 0.000 2.332 609 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 609 V C 2.273 178.296 176.094 -0.117 0.000 1.055 609 V CA 1.173 63.358 62.300 -0.191 0.000 1.038 609 V CB -0.409 31.278 31.823 -0.227 0.000 0.651 609 V HN 0.205 nan 8.190 nan 0.000 0.450 610 I N -0.337 120.199 120.570 -0.056 0.000 2.233 610 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 610 I C 2.336 178.433 176.117 -0.033 0.000 1.093 610 I CA 1.548 62.832 61.300 -0.027 0.000 1.380 610 I CB -1.170 36.823 38.000 -0.010 0.000 1.067 610 I HN 0.269 nan 8.210 nan 0.000 0.413 611 L N 0.647 121.856 121.223 -0.024 0.000 2.141 611 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 611 L C 2.719 179.568 176.870 -0.036 0.000 1.094 611 L CA 1.140 55.961 54.840 -0.032 0.000 0.763 611 L CB -0.776 41.277 42.059 -0.011 0.000 0.908 611 L HN 0.169 nan 8.230 nan 0.000 0.437 612 A N 0.301 123.093 122.820 -0.046 0.000 1.929 612 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 612 A C 2.261 179.824 177.584 -0.035 0.000 1.176 612 A CA 1.032 53.040 52.037 -0.049 0.000 0.628 612 A CB -0.443 18.509 19.000 -0.080 0.000 0.816 612 A HN 0.332 nan 8.150 nan 0.000 0.444 613 L N -0.526 120.677 121.223 -0.032 0.000 2.056 613 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 613 L C 2.508 179.373 176.870 -0.008 0.000 1.078 613 L CA 0.949 55.789 54.840 -0.001 0.000 0.749 613 L CB -0.608 41.465 42.059 0.023 0.000 0.901 613 L HN 0.356 nan 8.230 nan 0.000 0.433 614 L N -0.646 120.563 121.223 -0.023 0.000 2.012 614 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 614 L C 2.603 179.456 176.870 -0.027 0.000 1.073 614 L CA 1.383 56.203 54.840 -0.032 0.000 0.748 614 L CB -0.698 41.332 42.059 -0.049 0.000 0.891 614 L HN 0.330 nan 8.230 nan 0.000 0.431 615 Q N 0.543 120.327 119.800 -0.025 0.000 2.368 615 Q HA -0.126 4.213 4.340 -0.001 0.000 0.210 615 Q C -0.173 175.819 176.000 -0.013 0.000 0.982 615 Q CA 0.389 56.179 55.803 -0.021 0.000 0.884 615 Q CB -0.121 28.604 28.738 -0.021 0.000 0.933 615 Q HN 0.308 nan 8.270 nan 0.000 0.460 616 K N 1.861 122.256 120.400 -0.008 0.000 5.617 616 K HA -0.242 4.077 4.320 -0.001 0.000 0.401 616 K C -0.514 176.089 176.600 0.005 0.000 0.978 616 K CA 0.564 56.852 56.287 0.002 0.000 1.200 616 K CB -1.056 31.443 32.500 -0.002 0.000 1.863 616 K HN 0.432 nan 8.250 nan 0.000 0.382 623 R N 2.317 122.784 120.500 -0.054 0.000 4.154 623 R HA 0.152 4.492 4.340 -0.001 0.000 0.186 623 R C 0.031 176.311 176.300 -0.033 0.000 1.750 623 R CA 0.361 56.381 56.100 -0.133 0.000 1.431 623 R CB -0.398 29.582 30.300 -0.532 0.000 1.383 623 R HN 0.254 nan 8.270 nan 0.000 0.788 624 N N -0.410 118.297 118.700 0.011 0.000 2.368 624 N HA -0.021 4.719 4.740 -0.001 0.000 0.178 624 N C -0.221 175.304 175.510 0.025 0.000 1.076 624 N CA 0.383 53.435 53.050 0.003 0.000 0.889 624 N CB 0.810 39.288 38.487 -0.014 0.000 1.040 624 N HN 0.398 nan 8.380 nan 0.000 0.463 625 S N -0.838 114.896 115.700 0.057 0.000 2.569 625 S HA 0.456 4.926 4.470 -0.001 0.000 0.280 625 S C 0.533 175.212 174.600 0.131 0.000 1.111 625 S CA -0.720 57.526 58.200 0.077 0.000 0.887 625 S CB 3.108 66.348 63.200 0.065 0.000 1.095 625 S HN -0.218 nan 8.310 nan 0.000 0.476 626 K N 0.252 120.728 120.400 0.127 0.000 2.148 626 K HA 0.080 4.399 4.320 -0.001 0.000 0.204 626 K C 1.659 178.346 176.600 0.145 0.000 1.050 626 K CA 1.218 57.592 56.287 0.145 0.000 0.942 626 K CB -0.619 31.941 32.500 0.100 0.000 0.724 626 K HN 0.595 nan 8.250 nan 0.000 0.446 627 L N 0.641 121.951 121.223 0.145 0.000 1.948 627 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 627 L C 2.124 179.078 176.870 0.140 0.000 1.074 627 L CA 2.721 57.635 54.840 0.123 0.000 0.753 627 L CB -1.493 40.598 42.059 0.053 0.000 0.888 627 L HN 0.523 nan 8.230 nan 0.000 0.432 628 T N -2.721 111.919 114.554 0.143 0.000 2.565 628 T HA -0.434 3.916 4.350 -0.001 0.000 0.265 628 T C 1.950 176.840 174.700 0.317 0.000 1.082 628 T CA 2.088 64.310 62.100 0.203 0.000 1.173 628 T CB -1.461 67.492 68.868 0.141 0.000 0.864 628 T HN 0.665 nan 8.240 nan 0.000 0.425 629 H N 0.936 120.116 119.070 0.184 0.000 2.292 629 H HA -0.152 4.403 4.556 -0.001 0.000 0.292 629 H C 2.445 177.827 175.328 0.089 0.000 1.100 629 H CA 1.752 57.891 56.048 0.152 0.000 1.238 629 H CB -0.286 29.541 29.762 0.108 0.000 1.355 629 H HN 0.329 nan 8.280 nan 0.000 0.484 630 L N 1.341 122.584 121.223 0.034 0.000 2.081 630 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 630 L C 1.116 177.978 176.870 -0.014 0.000 1.080 630 L CA 1.634 56.436 54.840 -0.063 0.000 0.754 630 L CB -0.354 41.700 42.059 -0.007 0.000 0.893 630 L HN 0.418 nan 8.230 nan 0.000 0.433 631 L N -2.115 119.146 121.223 0.064 0.000 3.141 631 L HA 0.335 4.674 4.340 -0.001 0.000 0.267 631 L C 1.052 177.985 176.870 0.106 0.000 1.281 631 L CA 0.188 55.064 54.840 0.061 0.000 1.037 631 L CB -1.065 41.036 42.059 0.071 0.000 1.407 631 L HN 0.315 nan 8.230 nan 0.000 0.566 632 M N -0.348 119.303 119.600 0.086 0.000 2.654 632 M HA 0.347 4.826 4.480 -0.001 0.000 0.217 632 M C -1.726 174.462 176.300 -0.185 0.000 1.183 632 M CA 0.087 55.386 55.300 -0.002 0.000 0.991 632 M CB -0.274 32.230 32.600 -0.158 0.000 1.749 632 M HN 0.154 nan 8.290 nan 0.000 0.475 633 P HA 0.241 nan 4.420 nan 0.000 0.508 633 P C 0.079 177.374 177.300 -0.008 0.000 1.021 633 P CA 0.189 63.254 63.100 -0.059 0.000 2.265 633 P CB 0.568 32.231 31.700 -0.062 0.000 1.196 634 S N 1.233 116.934 115.700 0.000 0.000 3.122 634 S HA 0.316 4.785 4.470 -0.001 0.000 0.249 634 S C 0.399 175.015 174.600 0.027 0.000 1.334 634 S CA 0.219 58.419 58.200 0.001 0.000 1.251 634 S CB -0.791 62.392 63.200 -0.028 0.000 1.034 634 S HN 0.047 nan 8.310 nan 0.000 0.478 635 L N -0.463 120.792 121.223 0.054 0.000 2.731 635 L HA 0.738 5.077 4.340 -0.001 0.000 0.240 635 L C 0.907 177.829 176.870 0.086 0.000 1.041 635 L CA 0.719 55.617 54.840 0.097 0.000 1.198 635 L CB 0.097 42.264 42.059 0.181 0.000 1.597 635 L HN 0.474 nan 8.230 nan 0.000 0.401 636 G N 0.076 108.953 108.800 0.128 0.000 2.583 636 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.292 636 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.292 636 G C 0.288 175.223 174.900 0.059 0.000 1.203 636 G CA 0.404 45.572 45.100 0.112 0.000 0.987 636 G HN 1.541 nan 8.290 nan 0.000 0.554 637 G N -0.432 108.396 108.800 0.046 0.000 2.412 637 G HA2 0.562 4.521 3.960 -0.001 0.000 0.318 637 G HA3 0.562 4.521 3.960 -0.001 0.000 0.318 637 G C 0.728 175.642 174.900 0.022 0.000 1.146 637 G CA 1.032 46.147 45.100 0.026 0.000 0.882 637 G HN 2.158 nan 8.290 nan 0.000 0.501 638 N N -0.758 117.943 118.700 0.002 0.000 2.741 638 N HA -0.228 4.511 4.740 -0.001 0.000 0.251 638 N C -0.272 175.240 175.510 0.004 0.000 1.112 638 N CA 1.231 54.286 53.050 0.008 0.000 0.750 638 N CB -1.184 37.353 38.487 0.082 0.000 1.119 638 N HN 0.831 nan 8.380 nan 0.000 0.561 639 S N 0.136 115.816 115.700 -0.034 0.000 2.594 639 S HA 0.494 4.963 4.470 -0.001 0.000 0.296 639 S C -0.623 173.926 174.600 -0.085 0.000 1.124 639 S CA -0.765 57.418 58.200 -0.027 0.000 1.011 639 S CB 1.165 64.375 63.200 0.016 0.000 1.016 639 S HN 0.249 nan 8.310 nan 0.000 0.485 640 K N 3.430 123.759 120.400 -0.117 0.000 2.284 640 K HA 0.306 4.625 4.320 -0.001 0.000 0.287 640 K C 0.457 177.003 176.600 -0.090 0.000 1.081 640 K CA -0.428 55.782 56.287 -0.129 0.000 0.910 640 K CB 0.990 33.392 32.500 -0.163 0.000 1.088 640 K HN 0.710 nan 8.250 nan 0.000 0.478 641 T N 1.218 115.723 114.554 -0.082 0.000 2.936 641 T HA 0.649 4.999 4.350 -0.001 0.000 0.282 641 T C -0.853 173.775 174.700 -0.121 0.000 1.003 641 T CA -0.901 61.160 62.100 -0.064 0.000 1.005 641 T CB 0.996 69.879 68.868 0.025 0.000 1.097 641 T HN 0.366 nan 8.240 nan 0.000 0.532 642 L N 1.690 122.842 121.223 -0.119 0.000 2.513 642 L HA 0.774 5.113 4.340 -0.001 0.000 0.261 642 L C -1.416 175.348 176.870 -0.177 0.000 0.945 642 L CA -0.739 53.938 54.840 -0.271 0.000 0.848 642 L CB 2.068 43.931 42.059 -0.327 0.000 1.334 642 L HN 1.046 nan 8.230 nan 0.000 0.407 643 M N 4.066 123.470 119.600 -0.327 0.000 2.395 643 M HA 0.615 5.094 4.480 -0.001 0.000 0.307 643 M C -1.880 174.246 176.300 -0.291 0.000 1.091 643 M CA -0.220 55.001 55.300 -0.132 0.000 0.919 643 M CB 1.646 34.206 32.600 -0.065 0.000 1.662 643 M HN 0.570 nan 8.290 nan 0.000 0.440 644 F N 4.713 124.725 119.950 0.103 0.000 2.443 644 F HA 0.577 5.103 4.527 -0.001 0.000 0.335 644 F C -0.325 175.534 175.800 0.098 0.000 1.104 644 F CA -0.791 57.280 58.000 0.119 0.000 1.013 644 F CB 1.476 40.570 39.000 0.157 0.000 1.136 644 F HN 0.328 nan 8.300 nan 0.000 0.470 645 I N 3.289 123.992 120.570 0.221 0.000 2.382 645 I HA 0.249 4.418 4.170 -0.001 0.000 0.285 645 I C -0.833 175.353 176.117 0.115 0.000 1.007 645 I CA -0.964 60.407 61.300 0.119 0.000 1.142 645 I CB 0.957 38.877 38.000 -0.134 0.000 1.289 645 I HN 0.555 nan 8.210 nan 0.000 0.453 646 N N 4.620 123.404 118.700 0.140 0.000 2.456 646 N HA 0.708 5.447 4.740 -0.001 0.000 0.288 646 N C -0.703 174.829 175.510 0.037 0.000 1.059 646 N CA -0.384 52.706 53.050 0.066 0.000 0.946 646 N CB 2.421 40.941 38.487 0.055 0.000 1.150 646 N HN 0.276 nan 8.380 nan 0.000 0.479 647 V N 0.467 120.367 119.914 -0.024 0.000 3.114 647 V HA 0.514 4.633 4.120 -0.001 0.000 0.308 647 V C -0.705 175.333 176.094 -0.093 0.000 1.168 647 V CA -0.803 61.480 62.300 -0.028 0.000 1.015 647 V CB 2.321 34.124 31.823 -0.033 0.000 1.050 647 V HN 0.668 nan 8.190 nan 0.000 0.433 648 S N 3.466 119.154 115.700 -0.021 0.000 2.472 648 S HA 0.456 4.925 4.470 -0.001 0.000 0.303 648 S C -2.161 172.372 174.600 -0.113 0.000 1.099 648 S CA -1.158 56.997 58.200 -0.075 0.000 1.077 648 S CB 1.987 65.294 63.200 0.179 0.000 1.031 648 S HN 0.745 nan 8.310 nan 0.000 0.487 649 P HA 0.116 nan 4.420 nan 0.000 0.253 649 P C -0.670 176.612 177.300 -0.031 0.000 1.281 649 P CA 0.123 63.103 63.100 -0.201 0.000 0.792 649 P CB -0.254 31.119 31.700 -0.544 0.000 1.193 650 F N 0.330 120.443 119.950 0.272 0.000 2.385 650 F HA 0.299 4.825 4.527 -0.001 0.000 0.336 650 F C 2.073 178.011 175.800 0.230 0.000 1.100 650 F CA -0.628 57.498 58.000 0.211 0.000 1.116 650 F CB 0.502 39.580 39.000 0.129 0.000 1.166 650 F HN -0.216 nan 8.300 nan 0.000 0.511 651 Q N 1.794 121.825 119.800 0.386 0.000 2.226 651 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 651 Q C 1.194 177.344 176.000 0.249 0.000 0.975 651 Q CA 2.244 58.214 55.803 0.279 0.000 0.866 651 Q CB -0.492 28.347 28.738 0.168 0.000 0.915 651 Q HN 0.761 nan 8.270 nan 0.000 0.440 652 D N -2.324 118.213 120.400 0.228 0.000 2.355 652 D HA -0.048 4.591 4.640 -0.001 0.000 0.218 652 D C 0.953 177.369 176.300 0.192 0.000 1.004 652 D CA 0.524 54.622 54.000 0.163 0.000 0.880 652 D CB -0.365 40.494 40.800 0.098 0.000 0.911 652 D HN 0.225 nan 8.370 nan 0.000 0.528 653 C N -1.086 118.372 119.300 0.262 0.000 2.780 653 C HA 0.264 4.723 4.460 -0.001 0.000 0.267 653 C C 1.875 176.998 174.990 0.222 0.000 1.266 653 C CA -0.763 58.394 59.018 0.232 0.000 1.709 653 C CB -1.562 26.341 27.740 0.272 0.000 1.975 653 C HN 0.336 nan 8.230 nan 0.000 0.582 654 F N 2.455 122.474 119.950 0.116 0.000 2.063 654 F HA -0.384 4.142 4.527 -0.001 0.000 0.296 654 F C 2.452 178.290 175.800 0.063 0.000 1.093 654 F CA 2.266 60.306 58.000 0.066 0.000 1.229 654 F CB -0.269 38.744 39.000 0.022 0.000 0.971 654 F HN 0.335 nan 8.300 nan 0.000 0.491 655 Q N -1.113 118.866 119.800 0.300 0.000 2.172 655 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 655 Q C 2.074 178.128 176.000 0.091 0.000 0.964 655 Q CA 1.427 57.348 55.803 0.197 0.000 0.855 655 Q CB -0.238 28.609 28.738 0.182 0.000 0.918 655 Q HN 0.366 nan 8.270 nan 0.000 0.444 656 E N 0.421 120.675 120.200 0.089 0.000 2.072 656 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 656 E C 1.983 178.610 176.600 0.046 0.000 0.985 656 E CA 1.092 57.532 56.400 0.068 0.000 0.801 656 E CB -0.009 29.735 29.700 0.075 0.000 0.750 656 E HN 0.114 nan 8.360 nan 0.000 0.452 657 S N -0.467 115.247 115.700 0.025 0.000 2.351 657 S HA -0.152 4.317 4.470 -0.001 0.000 0.220 657 S C 2.086 176.631 174.600 -0.091 0.000 1.035 657 S CA 1.386 59.587 58.200 0.002 0.000 1.031 657 S CB -0.498 62.716 63.200 0.025 0.000 0.928 657 S HN 0.152 nan 8.310 nan 0.000 0.433 658 V N 2.304 122.106 119.914 -0.186 0.000 2.546 658 V HA -0.189 3.930 4.120 -0.001 0.000 0.254 658 V C 2.494 178.555 176.094 -0.056 0.000 1.076 658 V CA 1.505 63.708 62.300 -0.162 0.000 1.087 658 V CB -0.585 31.181 31.823 -0.094 0.000 0.674 658 V HN 0.325 nan 8.190 nan 0.000 0.470 659 K N 0.019 120.424 120.400 0.008 0.000 2.103 659 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 659 K C 2.403 179.063 176.600 0.101 0.000 1.052 659 K CA 1.493 57.820 56.287 0.068 0.000 0.945 659 K CB -0.171 32.376 32.500 0.078 0.000 0.722 659 K HN 0.504 nan 8.250 nan 0.000 0.443 660 S N 1.303 117.057 115.700 0.090 0.000 2.371 660 S HA 0.009 4.479 4.470 -0.001 0.000 0.224 660 S C 2.010 176.634 174.600 0.041 0.000 1.029 660 S CA 0.682 58.987 58.200 0.175 0.000 0.978 660 S CB -0.057 63.254 63.200 0.186 0.000 0.833 660 S HN 0.203 nan 8.310 nan 0.000 0.466 661 L N 0.612 121.725 121.223 -0.184 0.000 2.093 661 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 661 L C 2.662 179.301 176.870 -0.386 0.000 1.085 661 L CA 0.953 55.524 54.840 -0.450 0.000 0.755 661 L CB -0.402 40.860 42.059 -1.328 0.000 0.904 661 L HN 0.139 nan 8.230 nan 0.000 0.435 662 R N -0.024 120.343 120.500 -0.222 0.000 2.080 662 R HA -0.219 4.120 4.340 -0.001 0.000 0.236 662 R C 2.151 178.528 176.300 0.128 0.000 1.137 662 R CA 1.923 58.105 56.100 0.138 0.000 0.943 662 R CB -0.824 29.575 30.300 0.165 0.000 0.846 662 R HN 0.225 nan 8.270 nan 0.000 0.431 663 F N 0.778 120.709 119.950 -0.032 0.000 2.043 663 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 663 F C 2.021 177.766 175.800 -0.092 0.000 1.121 663 F CA 1.659 59.601 58.000 -0.098 0.000 1.199 663 F CB -1.103 37.756 39.000 -0.234 0.000 0.968 663 F HN 0.084 nan 8.300 nan 0.000 0.478 664 A N 0.985 123.531 122.820 -0.456 0.000 1.859 664 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 664 A C 2.524 180.030 177.584 -0.130 0.000 1.209 664 A CA 2.919 54.719 52.037 -0.394 0.000 0.639 664 A CB -1.827 17.178 19.000 0.008 0.000 0.835 664 A HN 0.735 nan 8.150 nan 0.000 0.450 665 A N -0.781 122.111 122.820 0.121 0.000 1.940 665 A HA -0.252 4.067 4.320 -0.001 0.000 0.221 665 A C 2.500 180.071 177.584 -0.022 0.000 1.190 665 A CA 2.793 54.890 52.037 0.100 0.000 0.647 665 A CB -1.250 17.942 19.000 0.319 0.000 0.821 665 A HN 0.849 nan 8.150 nan 0.000 0.457 666 S N -0.910 114.751 115.700 -0.066 0.000 2.402 666 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 666 S C 1.839 176.353 174.600 -0.144 0.000 1.030 666 S CA 1.721 59.870 58.200 -0.083 0.000 1.003 666 S CB -0.533 62.633 63.200 -0.056 0.000 0.813 666 S HN 0.346 nan 8.310 nan 0.000 0.477 667 V N 1.629 121.388 119.914 -0.259 0.000 2.358 667 V HA -0.055 4.065 4.120 -0.001 0.000 0.246 667 V C 1.524 177.539 176.094 -0.133 0.000 1.047 667 V CA 1.543 63.704 62.300 -0.233 0.000 1.035 667 V CB -1.131 30.493 31.823 -0.332 0.000 0.658 667 V HN 0.624 nan 8.190 nan 0.000 0.452 668 N N 0.000 118.638 118.700 -0.104 0.000 1.763 668 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 668 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 668 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 668 N HN 0.000 nan 8.380 nan 0.000 0.667