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 2jll_1_A DATA FIRST_RESID 301 DATA SEQUENCE QPHIIQLKNE TTYENGQVTL VcDAEGEPIP EITWKRAVDG FTFTEXXKSL DATA SEQUENCE DGRIEVKGQH GSSSLHIKDV KLSDSGRYDc EAASRIGGHQ KSMYLDIEYA DATA SEQUENCE PKFISNQTIY YSWEGNPINI ScDVKSNPPA SIHWRRDKLV LPAKNTTNLK DATA SEQUENCE TYSTGRKMIL EIAPTSDNDF GRYNcTATNH IGTRFQEYIL ALADVPSSPY DATA SEQUENCE GVKIIELSQT TAKVSFNKPD SHGGVPIHHY QVDVKEVASE IWKIVRSHGV DATA SEQUENCE QTMVVLNNLE PNTTYEIRVA AVNGKGQGDY SKIEIFQTLP VREPSPPSIH DATA SEQUENCE GQPSSGKSFK LSITKQDDGG APILEYIVKY RSXXXXXQWL EKKVQGNKDH DATA SEQUENCE IILEHLQWTM GYEVQITAAN RLGYSEPTVY EFSMPPKPN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 176.013 176.000 0.021 0.000 1.003 301 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 301 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 302 P HA 0.078 nan 4.420 nan 0.000 0.263 302 P C -1.211 176.153 177.300 0.106 0.000 1.175 302 P CA 0.546 63.688 63.100 0.070 0.000 0.761 302 P CB 0.246 31.986 31.700 0.066 0.000 0.794 303 H N 1.980 121.050 119.070 -0.000 0.000 3.149 303 H HA 0.413 4.970 4.556 0.001 0.000 0.334 303 H C -0.771 174.639 175.328 0.137 0.000 1.000 303 H CA -0.539 55.484 56.048 -0.041 0.000 1.415 303 H CB 0.370 30.038 29.762 -0.155 0.000 1.819 303 H HN 0.203 nan 8.280 nan 0.000 0.486 304 I N 7.357 127.955 120.570 0.045 0.000 2.517 304 I HA 0.030 4.200 4.170 0.001 0.000 0.285 304 I C 1.373 177.396 176.117 -0.157 0.000 1.106 304 I CA 0.259 61.518 61.300 -0.068 0.000 1.402 304 I CB 0.712 38.633 38.000 -0.132 0.000 1.399 304 I HN 0.693 nan 8.210 nan 0.000 0.535 305 I N 2.500 123.048 120.570 -0.037 0.000 3.526 305 I HA 0.216 4.386 4.170 0.001 0.000 0.294 305 I C 0.676 176.802 176.117 0.015 0.000 1.229 305 I CA 0.211 61.522 61.300 0.019 0.000 1.408 305 I CB 0.064 38.103 38.000 0.065 0.000 1.127 305 I HN 0.580 nan 8.210 nan 0.000 0.439 306 Q N 1.927 121.728 119.800 0.002 0.000 2.271 306 Q HA 0.572 4.913 4.340 0.001 0.000 0.268 306 Q C -1.921 174.084 176.000 0.007 0.000 1.021 306 Q CA -0.716 55.095 55.803 0.014 0.000 0.802 306 Q CB 2.926 31.682 28.738 0.030 0.000 1.282 306 Q HN 0.331 nan 8.270 nan 0.000 0.431 307 L N 3.882 125.116 121.223 0.018 0.000 2.588 307 L HA 0.424 4.764 4.340 0.001 0.000 0.256 307 L C -1.738 175.170 176.870 0.062 0.000 1.083 307 L CA -0.005 54.857 54.840 0.037 0.000 0.909 307 L CB 1.174 43.224 42.059 -0.014 0.000 1.121 307 L HN 0.531 nan 8.230 nan 0.000 0.470 308 K N 1.875 122.318 120.400 0.072 0.000 2.118 308 K HA 0.430 4.751 4.320 0.001 0.000 0.264 308 K C -0.145 176.505 176.600 0.083 0.000 1.000 308 K CA -0.963 55.365 56.287 0.068 0.000 0.929 308 K CB 0.761 33.292 32.500 0.052 0.000 1.021 308 K HN 0.407 nan 8.250 nan 0.000 0.463 309 N N 2.615 121.370 118.700 0.091 0.000 2.454 309 N HA 0.013 4.753 4.740 0.001 0.000 0.254 309 N C -0.405 175.143 175.510 0.064 0.000 1.228 309 N CA 0.444 53.559 53.050 0.108 0.000 0.900 309 N CB 0.561 39.118 38.487 0.116 0.000 1.089 309 N HN 0.378 nan 8.380 nan 0.000 0.449 310 E N 0.068 120.298 120.200 0.049 0.000 2.277 310 E HA 0.428 4.779 4.350 0.001 0.000 0.266 310 E C -0.292 176.318 176.600 0.015 0.000 0.901 310 E CA -0.654 55.751 56.400 0.009 0.000 0.782 310 E CB 1.836 31.508 29.700 -0.047 0.000 1.228 310 E HN 0.613 nan 8.360 nan 0.000 0.424 311 T N -1.496 113.064 114.554 0.009 0.000 2.861 311 T HA 0.706 5.056 4.350 0.001 0.000 0.287 311 T C -0.099 174.603 174.700 0.003 0.000 1.003 311 T CA -0.606 61.508 62.100 0.023 0.000 0.977 311 T CB 2.066 70.963 68.868 0.047 0.000 0.996 311 T HN 0.305 nan 8.240 nan 0.000 0.448 312 T N 1.109 115.661 114.554 -0.004 0.000 2.681 312 T HA 0.672 5.023 4.350 0.001 0.000 0.296 312 T C -1.872 172.838 174.700 0.016 0.000 1.157 312 T CA -0.785 61.275 62.100 -0.067 0.000 1.025 312 T CB 1.037 69.778 68.868 -0.212 0.000 1.441 312 T HN 0.795 nan 8.240 nan 0.000 0.504 313 Y N 0.036 120.354 120.300 0.030 0.000 2.509 313 Y HA 0.745 5.295 4.550 0.001 0.000 0.341 313 Y C 0.127 176.051 175.900 0.040 0.000 1.038 313 Y CA -1.403 56.725 58.100 0.047 0.000 1.089 313 Y CB 0.633 39.118 38.460 0.042 0.000 1.241 313 Y HN 0.718 nan 8.280 nan 0.000 0.468 314 E N 2.381 122.745 120.200 0.274 0.000 2.465 314 E HA -0.027 4.324 4.350 0.001 0.000 0.260 314 E C -0.248 176.463 176.600 0.184 0.000 0.980 314 E CA 0.751 57.243 56.400 0.155 0.000 0.927 314 E CB 0.063 29.836 29.700 0.122 0.000 0.934 314 E HN 0.876 nan 8.360 nan 0.000 0.459 315 N N 1.398 120.136 118.700 0.064 0.000 2.972 315 N HA -0.164 4.577 4.740 0.001 0.000 0.225 315 N C 0.289 175.828 175.510 0.049 0.000 0.883 315 N CA 1.184 54.274 53.050 0.067 0.000 1.010 315 N CB -1.675 36.880 38.487 0.112 0.000 1.052 315 N HN 0.586 nan 8.380 nan 0.000 0.598 316 G N 0.119 108.852 108.800 -0.112 0.000 2.514 316 G HA2 0.436 4.396 3.960 0.001 0.000 0.245 316 G HA3 0.436 4.396 3.960 0.001 0.000 0.245 316 G C 0.074 174.760 174.900 -0.356 0.000 1.488 316 G CA 0.632 45.440 45.100 -0.487 0.000 1.063 316 G HN 0.437 nan 8.290 nan 0.000 0.557 317 Q N -2.815 116.731 119.800 -0.423 0.000 2.462 317 Q HA 0.675 5.015 4.340 0.001 0.000 0.285 317 Q C -2.017 173.765 176.000 -0.364 0.000 1.035 317 Q CA -0.945 54.645 55.803 -0.354 0.000 0.799 317 Q CB 2.392 30.987 28.738 -0.239 0.000 1.452 317 Q HN 0.733 nan 8.270 nan 0.000 0.404 318 V N 0.302 119.941 119.914 -0.458 0.000 3.147 318 V HA 0.686 4.807 4.120 0.001 0.000 0.306 318 V C -1.579 174.312 176.094 -0.339 0.000 1.209 318 V CA -0.258 61.843 62.300 -0.331 0.000 1.023 318 V CB 2.830 34.474 31.823 -0.299 0.000 1.059 318 V HN 0.985 nan 8.190 nan 0.000 0.435 319 T N 6.189 120.648 114.554 -0.157 0.000 2.847 319 T HA 0.579 4.930 4.350 0.001 0.000 0.291 319 T C -0.726 173.880 174.700 -0.158 0.000 0.998 319 T CA -0.239 61.807 62.100 -0.091 0.000 0.967 319 T CB 0.822 69.724 68.868 0.057 0.000 0.954 319 T HN 0.536 nan 8.240 nan 0.000 0.441 320 L N 3.862 124.910 121.223 -0.292 0.000 2.289 320 L HA 0.793 5.134 4.340 0.001 0.000 0.285 320 L C 0.038 176.895 176.870 -0.021 0.000 1.049 320 L CA -1.215 53.467 54.840 -0.264 0.000 0.804 320 L CB 1.200 42.871 42.059 -0.647 0.000 1.195 320 L HN 0.406 nan 8.230 nan 0.000 0.428 321 V N 0.070 120.107 119.914 0.205 0.000 2.483 321 V HA 0.458 4.578 4.120 0.001 0.000 0.297 321 V C -0.591 175.676 176.094 0.290 0.000 1.027 321 V CA -0.681 61.787 62.300 0.280 0.000 0.855 321 V CB 1.406 33.308 31.823 0.131 0.000 0.995 321 V HN 0.911 nan 8.190 nan 0.000 0.424 322 c N 5.152 123.903 118.600 0.252 0.000 2.281 322 c HA 0.689 5.260 4.570 0.001 0.000 0.325 322 c C -0.522 173.562 174.090 -0.010 0.000 1.282 322 c CA -0.063 56.256 56.329 -0.017 0.000 1.640 322 c CB -0.089 42.193 42.510 -0.381 0.000 2.288 322 c HN 0.985 nan 8.230 nan 0.000 0.507 323 D N 4.242 124.639 120.400 -0.006 0.000 2.256 323 D HA 0.631 5.272 4.640 0.001 0.000 0.240 323 D C -0.376 175.920 176.300 -0.007 0.000 1.062 323 D CA 0.358 54.363 54.000 0.008 0.000 0.832 323 D CB 1.887 42.704 40.800 0.027 0.000 1.135 323 D HN 0.796 nan 8.370 nan 0.000 0.484 324 A N 2.584 125.406 122.820 0.003 0.000 2.422 324 A HA 0.510 4.831 4.320 0.001 0.000 0.302 324 A C -0.139 177.471 177.584 0.042 0.000 1.041 324 A CA -0.725 51.321 52.037 0.015 0.000 0.708 324 A CB 1.643 20.639 19.000 -0.007 0.000 1.257 324 A HN 0.428 nan 8.150 nan 0.000 0.414 325 E N 0.079 120.319 120.200 0.068 0.000 2.292 325 E HA 0.694 5.045 4.350 0.001 0.000 0.258 325 E C 0.183 176.820 176.600 0.062 0.000 1.115 325 E CA 0.070 56.510 56.400 0.067 0.000 0.929 325 E CB 1.577 31.324 29.700 0.079 0.000 1.161 325 E HN 1.405 nan 8.360 nan 0.000 0.453 326 G N 0.925 109.752 108.800 0.045 0.000 2.326 326 G HA2 0.041 4.002 3.960 0.001 0.000 0.478 326 G HA3 0.041 4.002 3.960 0.001 0.000 0.478 326 G C -1.648 173.269 174.900 0.028 0.000 1.551 326 G CA -0.917 44.204 45.100 0.035 0.000 0.946 326 G HN 0.271 nan 8.290 nan 0.000 0.671 327 E N 1.571 121.782 120.200 0.019 0.000 2.191 327 E HA 0.493 4.843 4.350 0.001 0.000 0.263 327 E C -2.328 174.281 176.600 0.014 0.000 0.881 327 E CA -1.504 54.906 56.400 0.017 0.000 0.757 327 E CB 2.179 31.886 29.700 0.011 0.000 1.147 327 E HN 0.375 nan 8.360 nan 0.000 0.414 328 P HA 0.117 nan 4.420 nan 0.000 0.271 328 P C 0.111 177.429 177.300 0.030 0.000 1.244 328 P CA -0.554 62.560 63.100 0.023 0.000 0.793 328 P CB 0.555 32.269 31.700 0.022 0.000 0.984 329 I N 1.916 122.511 120.570 0.042 0.000 2.664 329 I HA 0.022 4.192 4.170 0.001 0.000 0.284 329 I C -1.810 174.332 176.117 0.041 0.000 1.154 329 I CA -1.825 59.506 61.300 0.053 0.000 1.402 329 I CB -1.104 36.950 38.000 0.090 0.000 1.395 329 I HN 0.221 nan 8.210 nan 0.000 0.545 330 P HA 0.044 nan 4.420 nan 0.000 0.266 330 P C 0.041 177.343 177.300 0.003 0.000 1.195 330 P CA 0.006 63.117 63.100 0.017 0.000 0.768 330 P CB 0.747 32.457 31.700 0.018 0.000 0.838 331 E N 2.804 123.000 120.200 -0.008 0.000 2.242 331 E HA 0.381 4.731 4.350 0.001 0.000 0.275 331 E C -0.840 175.735 176.600 -0.042 0.000 1.002 331 E CA -0.488 55.899 56.400 -0.021 0.000 0.841 331 E CB 0.770 30.461 29.700 -0.014 0.000 1.109 331 E HN 0.330 nan 8.360 nan 0.000 0.394 332 I N 2.377 122.914 120.570 -0.055 0.000 2.498 332 I HA 0.270 4.441 4.170 0.001 0.000 0.290 332 I C -0.527 175.525 176.117 -0.108 0.000 1.032 332 I CA -0.616 60.613 61.300 -0.118 0.000 1.073 332 I CB 2.310 40.212 38.000 -0.163 0.000 1.251 332 I HN 0.330 nan 8.210 nan 0.000 0.426 333 T N 3.164 117.622 114.554 -0.160 0.000 2.861 333 T HA 0.443 4.794 4.350 0.001 0.000 0.287 333 T C -1.222 173.413 174.700 -0.107 0.000 1.003 333 T CA -0.604 61.465 62.100 -0.052 0.000 0.977 333 T CB 1.214 70.083 68.868 0.002 0.000 0.996 333 T HN 0.319 nan 8.240 nan 0.000 0.448 334 W N 2.056 123.437 121.300 0.136 0.000 2.469 334 W HA 0.626 5.286 4.660 0.001 0.000 0.320 334 W C 0.333 176.996 176.519 0.240 0.000 1.086 334 W CA -0.732 56.722 57.345 0.182 0.000 1.211 334 W CB 1.169 30.759 29.460 0.217 0.000 1.298 334 W HN 0.412 nan 8.180 nan 0.000 0.525 335 K N 3.492 124.146 120.400 0.423 0.000 2.426 335 K HA 0.438 4.759 4.320 0.001 0.000 0.254 335 K C -0.622 176.115 176.600 0.228 0.000 0.936 335 K CA -0.952 55.518 56.287 0.305 0.000 0.801 335 K CB 1.299 33.884 32.500 0.142 0.000 1.139 335 K HN 0.552 nan 8.250 nan 0.000 0.424 336 R N 3.386 124.001 120.500 0.192 0.000 2.210 336 R HA 0.186 4.527 4.340 0.001 0.000 0.338 336 R C 0.797 176.968 176.300 -0.215 0.000 1.062 336 R CA 0.277 56.278 56.100 -0.165 0.000 0.902 336 R CB 0.825 31.087 30.300 -0.063 0.000 1.050 336 R HN 0.896 nan 8.270 nan 0.000 0.461 337 A N 4.442 127.078 122.820 -0.307 0.000 1.927 337 A HA -0.204 4.117 4.320 0.001 0.000 0.220 337 A C 1.908 179.382 177.584 -0.183 0.000 1.185 337 A CA 1.948 53.862 52.037 -0.204 0.000 0.639 337 A CB -0.679 18.194 19.000 -0.213 0.000 0.820 337 A HN 0.655 nan 8.150 nan 0.000 0.451 338 V N 1.290 121.068 119.914 -0.227 0.000 2.255 338 V HA -0.248 3.873 4.120 0.001 0.000 0.247 338 V C 1.688 177.658 176.094 -0.207 0.000 1.051 338 V CA 3.106 65.294 62.300 -0.187 0.000 1.018 338 V CB -0.562 31.151 31.823 -0.183 0.000 0.641 338 V HN 0.850 nan 8.190 nan 0.000 0.445 339 D N -1.994 118.225 120.400 -0.302 0.000 2.469 339 D HA 0.247 4.887 4.640 0.001 0.000 0.213 339 D C 1.422 177.510 176.300 -0.352 0.000 1.135 339 D CA 0.729 54.476 54.000 -0.422 0.000 0.834 339 D CB 0.043 40.362 40.800 -0.802 0.000 1.009 339 D HN 0.786 nan 8.370 nan 0.000 0.507 340 G N 0.168 108.851 108.800 -0.195 0.000 2.153 340 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 340 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 340 G C -0.147 174.830 174.900 0.129 0.000 0.994 340 G CA -0.147 44.932 45.100 -0.035 0.000 0.698 340 G HN 0.214 nan 8.290 nan 0.000 0.521 341 F N 1.102 121.052 119.950 0.000 0.000 2.553 341 F HA 0.495 5.022 4.527 0.001 0.000 0.356 341 F C 1.267 177.032 175.800 -0.058 0.000 1.142 341 F CA -0.157 57.803 58.000 -0.066 0.000 1.322 341 F CB 0.739 39.706 39.000 -0.056 0.000 1.126 341 F HN -0.037 nan 8.300 nan 0.000 0.599 342 T N 3.693 118.196 114.554 -0.085 0.000 2.885 342 T HA 0.675 5.026 4.350 0.001 0.000 0.285 342 T C -1.117 173.367 174.700 -0.359 0.000 1.019 342 T CA -0.370 61.703 62.100 -0.045 0.000 1.010 342 T CB 0.917 69.777 68.868 -0.013 0.000 1.022 342 T HN 0.183 nan 8.240 nan 0.000 0.466 343 F N 1.331 121.392 119.950 0.186 0.000 2.569 343 F HA 0.652 5.180 4.527 0.001 0.000 0.312 343 F C 0.667 176.589 175.800 0.204 0.000 1.109 343 F CA -0.680 57.422 58.000 0.170 0.000 0.919 343 F CB 2.550 41.653 39.000 0.171 0.000 1.211 343 F HN 0.645 nan 8.300 nan 0.000 0.446 344 T N -1.943 112.786 114.554 0.292 0.000 2.681 344 T HA 0.417 4.768 4.350 0.001 0.000 0.296 344 T C -0.475 174.326 174.700 0.169 0.000 1.157 344 T CA -1.258 60.975 62.100 0.221 0.000 1.025 344 T CB 1.220 70.158 68.868 0.117 0.000 1.441 344 T HN 0.318 nan 8.240 nan 0.000 0.504 349 S N -0.623 115.155 115.700 0.131 0.000 2.753 349 S HA 0.524 4.994 4.470 0.001 0.000 0.302 349 S C 1.209 175.849 174.600 0.067 0.000 1.104 349 S CA -0.676 57.601 58.200 0.129 0.000 0.968 349 S CB 0.177 63.525 63.200 0.247 0.000 1.278 349 S HN 0.421 nan 8.310 nan 0.000 0.549 350 L N 1.401 122.654 121.223 0.051 0.000 1.924 350 L HA -0.159 4.182 4.340 0.001 0.000 0.222 350 L C 2.595 179.486 176.870 0.035 0.000 1.081 350 L CA 2.308 57.166 54.840 0.030 0.000 0.780 350 L CB -1.122 40.951 42.059 0.024 0.000 0.891 350 L HN 0.897 nan 8.230 nan 0.000 0.434 351 D N -0.081 120.345 120.400 0.044 0.000 2.311 351 D HA -0.135 4.506 4.640 0.001 0.000 0.212 351 D C 1.502 177.819 176.300 0.028 0.000 0.972 351 D CA 1.080 55.100 54.000 0.034 0.000 0.887 351 D CB -0.574 40.248 40.800 0.037 0.000 0.915 351 D HN 0.576 nan 8.370 nan 0.000 0.497 352 G N 0.333 109.154 108.800 0.035 0.000 2.162 352 G HA2 -0.421 3.540 3.960 0.001 0.000 0.260 352 G HA3 -0.421 3.540 3.960 0.001 0.000 0.260 352 G C 1.178 176.088 174.900 0.017 0.000 0.976 352 G CA 0.440 45.557 45.100 0.028 0.000 0.655 352 G HN 0.471 nan 8.290 nan 0.000 0.533 353 R N -0.855 119.650 120.500 0.008 0.000 2.090 353 R HA 0.217 4.558 4.340 0.001 0.000 0.228 353 R C 1.241 177.508 176.300 -0.056 0.000 1.110 353 R CA 1.197 57.284 56.100 -0.022 0.000 0.973 353 R CB 0.133 30.416 30.300 -0.030 0.000 0.869 353 R HN 0.577 nan 8.270 nan 0.000 0.440 354 I N 1.233 121.769 120.570 -0.057 0.000 2.354 354 I HA 0.213 4.384 4.170 0.001 0.000 0.292 354 I C -1.139 174.932 176.117 -0.077 0.000 0.989 354 I CA -0.629 60.586 61.300 -0.142 0.000 1.188 354 I CB 1.319 39.157 38.000 -0.269 0.000 1.342 354 I HN 0.002 nan 8.210 nan 0.000 0.457 355 E N 5.351 125.500 120.200 -0.086 0.000 2.356 355 E HA 0.599 4.950 4.350 0.001 0.000 0.275 355 E C -1.604 174.962 176.600 -0.057 0.000 0.904 355 E CA -0.974 55.413 56.400 -0.023 0.000 0.757 355 E CB 2.699 32.407 29.700 0.013 0.000 1.232 355 E HN 0.382 nan 8.360 nan 0.000 0.442 356 V N 2.349 122.265 119.914 0.002 0.000 2.555 356 V HA 0.427 4.548 4.120 0.001 0.000 0.302 356 V C -0.539 175.587 176.094 0.054 0.000 1.038 356 V CA -0.703 61.606 62.300 0.015 0.000 0.887 356 V CB 1.701 33.591 31.823 0.112 0.000 0.991 356 V HN 0.529 nan 8.190 nan 0.000 0.434 357 K N 2.658 123.089 120.400 0.052 0.000 2.378 357 K HA 0.712 5.032 4.320 0.001 0.000 0.252 357 K C -0.148 176.495 176.600 0.072 0.000 0.931 357 K CA -0.595 55.721 56.287 0.048 0.000 0.794 357 K CB 2.717 35.225 32.500 0.013 0.000 1.181 357 K HN 0.852 nan 8.250 nan 0.000 0.425 358 G N 0.679 109.508 108.800 0.048 0.000 2.432 358 G HA2 0.353 4.313 3.960 0.001 0.000 0.331 358 G HA3 0.353 4.313 3.960 0.001 0.000 0.331 358 G C -0.647 174.256 174.900 0.004 0.000 1.170 358 G CA -0.181 44.939 45.100 0.034 0.000 0.943 358 G HN 0.461 nan 8.290 nan 0.000 0.483 359 Q N 0.325 120.137 119.800 0.020 0.000 2.366 359 Q HA 0.184 4.525 4.340 0.001 0.000 0.356 359 Q C -0.302 175.779 176.000 0.134 0.000 0.866 359 Q CA -0.620 55.224 55.803 0.067 0.000 1.109 359 Q CB -0.662 28.123 28.738 0.077 0.000 1.361 359 Q HN 0.777 nan 8.270 nan 0.000 0.404 360 H N -0.511 118.576 119.070 0.028 0.000 3.025 360 H HA -0.193 4.364 4.556 0.001 0.000 0.306 360 H C 0.833 176.173 175.328 0.020 0.000 0.903 360 H CA 1.525 57.586 56.048 0.022 0.000 0.966 360 H CB -1.003 28.770 29.762 0.018 0.000 1.577 360 H HN 0.824 nan 8.280 nan 0.000 0.333 361 G N 1.413 110.267 108.800 0.089 0.000 2.176 361 G HA2 -0.255 3.705 3.960 0.001 0.000 0.253 361 G HA3 -0.255 3.705 3.960 0.001 0.000 0.253 361 G C 0.193 175.119 174.900 0.043 0.000 0.979 361 G CA 0.814 45.952 45.100 0.063 0.000 0.641 361 G HN 1.113 nan 8.290 nan 0.000 0.530 362 S N -1.212 114.515 115.700 0.045 0.000 2.533 362 S HA 0.747 5.217 4.470 0.001 0.000 0.271 362 S C -0.681 173.959 174.600 0.066 0.000 1.143 362 S CA 0.695 58.925 58.200 0.049 0.000 0.891 362 S CB 1.945 65.183 63.200 0.062 0.000 1.105 362 S HN 1.236 nan 8.310 nan 0.000 0.468 363 S N 1.603 117.365 115.700 0.103 0.000 2.599 363 S HA 0.878 5.349 4.470 0.001 0.000 0.294 363 S C -1.228 173.578 174.600 0.344 0.000 1.094 363 S CA -0.253 58.076 58.200 0.215 0.000 0.931 363 S CB 1.551 64.897 63.200 0.244 0.000 1.093 363 S HN 1.272 nan 8.310 nan 0.000 0.488 364 S N 3.010 118.899 115.700 0.314 0.000 2.575 364 S HA 0.672 5.143 4.470 0.001 0.000 0.278 364 S C -1.356 173.225 174.600 -0.032 0.000 1.139 364 S CA -0.756 57.547 58.200 0.171 0.000 0.954 364 S CB 1.171 64.413 63.200 0.071 0.000 1.054 364 S HN 0.773 nan 8.310 nan 0.000 0.483 365 L N 3.280 124.260 121.223 -0.406 0.000 2.333 365 L HA 0.679 5.020 4.340 0.001 0.000 0.280 365 L C -1.213 175.393 176.870 -0.440 0.000 1.004 365 L CA -0.498 53.935 54.840 -0.678 0.000 0.820 365 L CB 1.458 42.590 42.059 -1.546 0.000 1.247 365 L HN 1.045 nan 8.230 nan 0.000 0.416 366 H N 4.245 123.085 119.070 -0.384 0.000 2.547 366 H HA 0.644 5.201 4.556 0.001 0.000 0.342 366 H C -1.333 173.831 175.328 -0.274 0.000 1.048 366 H CA -0.389 55.488 56.048 -0.285 0.000 1.204 366 H CB 1.370 31.023 29.762 -0.182 0.000 1.493 366 H HN 0.531 nan 8.280 nan 0.000 0.511 367 I N 4.811 124.964 120.570 -0.696 0.000 2.474 367 I HA 0.290 4.460 4.170 0.001 0.000 0.294 367 I C -0.566 175.209 176.117 -0.569 0.000 1.005 367 I CA -0.671 60.331 61.300 -0.497 0.000 1.113 367 I CB 1.767 39.540 38.000 -0.379 0.000 1.289 367 I HN 0.569 nan 8.210 nan 0.000 0.436 368 K N 2.902 123.128 120.400 -0.290 0.000 2.208 368 K HA 0.634 4.955 4.320 0.001 0.000 0.247 368 K C -0.983 175.544 176.600 -0.123 0.000 0.953 368 K CA -0.700 55.481 56.287 -0.177 0.000 0.837 368 K CB 1.227 33.708 32.500 -0.032 0.000 1.131 368 K HN 0.455 nan 8.250 nan 0.000 0.431 369 D N 0.168 120.511 120.400 -0.095 0.000 2.716 369 D HA -0.129 4.512 4.640 0.001 0.000 0.239 369 D C -0.519 175.738 176.300 -0.072 0.000 1.125 369 D CA 0.512 54.477 54.000 -0.058 0.000 0.681 369 D CB -1.481 39.302 40.800 -0.029 0.000 1.070 369 D HN 0.389 nan 8.370 nan 0.000 0.432 370 V N 0.428 120.274 119.914 -0.113 0.000 2.584 370 V HA -0.145 3.976 4.120 0.001 0.000 0.303 370 V C 1.328 177.389 176.094 -0.055 0.000 1.035 370 V CA 0.732 62.968 62.300 -0.107 0.000 1.172 370 V CB 0.401 32.133 31.823 -0.151 0.000 0.896 370 V HN 0.072 nan 8.190 nan 0.000 0.486 371 K N 4.414 124.788 120.400 -0.044 0.000 2.123 371 K HA 0.491 4.811 4.320 0.001 0.000 0.248 371 K C 0.865 177.449 176.600 -0.027 0.000 0.969 371 K CA -0.865 55.403 56.287 -0.033 0.000 0.882 371 K CB 1.591 34.076 32.500 -0.026 0.000 1.080 371 K HN 0.395 nan 8.250 nan 0.000 0.441 372 L N 0.897 122.094 121.223 -0.044 0.000 2.265 372 L HA -0.177 4.164 4.340 0.001 0.000 0.215 372 L C 2.030 178.894 176.870 -0.010 0.000 1.117 372 L CA 1.225 56.042 54.840 -0.037 0.000 0.782 372 L CB -0.487 41.506 42.059 -0.110 0.000 0.914 372 L HN 0.703 nan 8.230 nan 0.000 0.441 373 S N -2.204 113.487 115.700 -0.015 0.000 2.607 373 S HA -0.060 4.410 4.470 0.001 0.000 0.224 373 S C 1.095 175.702 174.600 0.012 0.000 0.969 373 S CA 0.295 58.490 58.200 -0.008 0.000 0.927 373 S CB -0.204 62.986 63.200 -0.018 0.000 0.772 373 S HN 0.344 nan 8.310 nan 0.000 0.533 374 D N 2.291 122.710 120.400 0.032 0.000 2.348 374 D HA 0.078 4.719 4.640 0.001 0.000 0.211 374 D C 1.143 177.538 176.300 0.159 0.000 0.998 374 D CA 0.429 54.481 54.000 0.087 0.000 0.873 374 D CB 0.147 40.965 40.800 0.031 0.000 0.925 374 D HN 0.621 nan 8.370 nan 0.000 0.524 375 S N -0.289 115.474 115.700 0.104 0.000 2.600 375 S HA 0.516 4.987 4.470 0.001 0.000 0.265 375 S C 0.796 175.475 174.600 0.131 0.000 1.325 375 S CA 0.292 58.574 58.200 0.136 0.000 1.002 375 S CB 1.686 64.951 63.200 0.108 0.000 0.921 375 S HN 0.372 nan 8.310 nan 0.000 0.554 376 G N 0.890 109.796 108.800 0.177 0.000 2.422 376 G HA2 -0.014 3.946 3.960 0.001 0.000 0.607 376 G HA3 -0.014 3.946 3.960 0.001 0.000 0.607 376 G C -0.710 174.218 174.900 0.047 0.000 1.270 376 G CA -0.531 44.644 45.100 0.126 0.000 0.992 376 G HN 0.963 nan 8.290 nan 0.000 0.499 377 R N -0.486 119.889 120.500 -0.209 0.000 2.490 377 R HA 0.616 4.956 4.340 0.001 0.000 0.280 377 R C -0.983 175.103 176.300 -0.356 0.000 1.077 377 R CA -0.343 55.458 56.100 -0.498 0.000 1.065 377 R CB 0.306 30.227 30.300 -0.632 0.000 1.003 377 R HN 0.530 nan 8.270 nan 0.000 0.470 378 Y N 1.538 121.727 120.300 -0.186 0.000 2.425 378 Y HA 0.276 4.827 4.550 0.001 0.000 0.344 378 Y C -0.558 175.366 175.900 0.039 0.000 0.969 378 Y CA -0.953 57.154 58.100 0.012 0.000 1.052 378 Y CB 2.278 40.802 38.460 0.107 0.000 1.215 378 Y HN 0.551 nan 8.280 nan 0.000 0.451 379 D N 1.755 122.275 120.400 0.200 0.000 2.217 379 D HA 0.250 4.891 4.640 0.001 0.000 0.243 379 D C -1.153 175.154 176.300 0.011 0.000 1.054 379 D CA -0.240 53.797 54.000 0.062 0.000 0.838 379 D CB 1.945 42.746 40.800 0.003 0.000 1.162 379 D HN 0.472 nan 8.370 nan 0.000 0.472 380 c N 2.871 121.355 118.600 -0.194 0.000 2.281 380 c HA 0.435 5.006 4.570 0.001 0.000 0.325 380 c C -0.007 173.890 174.090 -0.322 0.000 1.282 380 c CA -0.495 55.550 56.329 -0.473 0.000 1.640 380 c CB -0.315 41.770 42.510 -0.708 0.000 2.288 380 c HN 0.633 nan 8.230 nan 0.000 0.507 381 E N 4.097 124.132 120.200 -0.275 0.000 2.145 381 E HA 0.624 4.975 4.350 0.001 0.000 0.270 381 E C -0.623 175.877 176.600 -0.167 0.000 0.906 381 E CA -0.337 55.952 56.400 -0.184 0.000 0.761 381 E CB 1.386 31.022 29.700 -0.106 0.000 1.116 381 E HN 0.866 nan 8.360 nan 0.000 0.408 382 A N 3.777 126.522 122.820 -0.126 0.000 2.294 382 A HA 0.676 4.996 4.320 0.001 0.000 0.316 382 A C -0.455 177.120 177.584 -0.016 0.000 1.359 382 A CA -0.146 51.850 52.037 -0.069 0.000 0.956 382 A CB 0.616 19.592 19.000 -0.040 0.000 1.155 382 A HN 0.618 nan 8.150 nan 0.000 0.544 383 A N 2.510 125.319 122.820 -0.019 0.000 2.374 383 A HA 0.900 5.221 4.320 0.001 0.000 0.317 383 A C 0.283 177.869 177.584 0.004 0.000 1.094 383 A CA 0.143 52.179 52.037 -0.001 0.000 0.765 383 A CB 1.235 20.231 19.000 -0.007 0.000 1.268 383 A HN 1.884 nan 8.150 nan 0.000 0.438 384 S N 0.909 116.615 115.700 0.011 0.000 2.903 384 S HA 0.479 4.950 4.470 0.001 0.000 0.314 384 S C 0.957 175.563 174.600 0.010 0.000 1.177 384 S CA -0.164 58.042 58.200 0.011 0.000 0.859 384 S CB 0.625 63.834 63.200 0.015 0.000 1.265 384 S HN 0.897 nan 8.310 nan 0.000 0.584 385 R N 0.594 121.099 120.500 0.010 0.000 2.081 385 R HA 0.066 4.406 4.340 0.001 0.000 0.235 385 R C 2.126 178.431 176.300 0.008 0.000 1.131 385 R CA 1.829 57.934 56.100 0.008 0.000 0.960 385 R CB -1.134 29.171 30.300 0.008 0.000 0.856 385 R HN 0.778 nan 8.270 nan 0.000 0.436 386 I N -2.475 118.100 120.570 0.010 0.000 3.427 386 I HA 0.405 4.576 4.170 0.001 0.000 0.288 386 I C 0.614 176.738 176.117 0.011 0.000 1.249 386 I CA 0.241 61.546 61.300 0.008 0.000 1.421 386 I CB 0.506 38.510 38.000 0.007 0.000 1.086 386 I HN 0.220 nan 8.210 nan 0.000 0.448 387 G N -0.061 108.748 108.800 0.015 0.000 2.338 387 G HA2 0.494 4.455 3.960 0.001 0.000 0.295 387 G HA3 0.494 4.455 3.960 0.001 0.000 0.295 387 G C -1.426 173.493 174.900 0.031 0.000 1.461 387 G CA -0.212 44.901 45.100 0.021 0.000 0.817 387 G HN 0.350 nan 8.290 nan 0.000 0.556 388 G N -1.186 107.640 108.800 0.044 0.000 2.563 388 G HA2 0.713 4.674 3.960 0.001 0.000 0.302 388 G HA3 0.713 4.674 3.960 0.001 0.000 0.302 388 G C -1.548 173.426 174.900 0.123 0.000 1.301 388 G CA -0.459 44.676 45.100 0.058 0.000 0.965 388 G HN 0.815 nan 8.290 nan 0.000 0.480 389 H N -0.025 119.032 119.070 -0.022 0.000 2.851 389 H HA 0.607 5.164 4.556 0.001 0.000 0.372 389 H C -1.497 173.792 175.328 -0.064 0.000 1.158 389 H CA -0.506 55.524 56.048 -0.031 0.000 1.159 389 H CB 2.572 32.315 29.762 -0.031 0.000 1.757 389 H HN 0.513 nan 8.280 nan 0.000 0.546 390 Q N 3.613 123.170 119.800 -0.405 0.000 2.315 390 Q HA 0.392 4.733 4.340 0.001 0.000 0.273 390 Q C -1.616 174.126 176.000 -0.430 0.000 1.053 390 Q CA -0.793 54.803 55.803 -0.345 0.000 0.817 390 Q CB 2.211 30.854 28.738 -0.159 0.000 1.326 390 Q HN 0.657 nan 8.270 nan 0.000 0.423 391 K N 0.878 121.075 120.400 -0.339 0.000 2.399 391 K HA 0.704 5.024 4.320 0.001 0.000 0.260 391 K C -1.277 175.244 176.600 -0.132 0.000 1.049 391 K CA -0.927 55.224 56.287 -0.227 0.000 0.890 391 K CB 2.320 34.678 32.500 -0.236 0.000 1.430 391 K HN 0.493 nan 8.250 nan 0.000 0.459 392 S N 0.557 116.217 115.700 -0.067 0.000 2.548 392 S HA 0.659 5.130 4.470 0.001 0.000 0.286 392 S C -1.139 173.459 174.600 -0.003 0.000 1.098 392 S CA -0.860 57.309 58.200 -0.051 0.000 0.930 392 S CB 1.423 64.577 63.200 -0.077 0.000 1.070 392 S HN 0.582 nan 8.310 nan 0.000 0.480 393 M N 0.556 120.142 119.600 -0.022 0.000 2.704 393 M HA 0.721 5.202 4.480 0.001 0.000 0.284 393 M C -2.061 174.179 176.300 -0.100 0.000 1.275 393 M CA -0.776 54.562 55.300 0.064 0.000 0.811 393 M CB 0.628 33.309 32.600 0.135 0.000 1.741 393 M HN 0.473 nan 8.290 nan 0.000 0.458 394 Y N 0.527 120.900 120.300 0.122 0.000 2.376 394 Y HA 0.698 5.248 4.550 0.001 0.000 0.340 394 Y C -1.120 174.841 175.900 0.103 0.000 0.965 394 Y CA -0.965 57.212 58.100 0.128 0.000 1.078 394 Y CB 1.991 40.499 38.460 0.080 0.000 1.193 394 Y HN 0.776 nan 8.280 nan 0.000 0.452 395 L N 4.549 125.918 121.223 0.243 0.000 2.259 395 L HA 0.402 4.743 4.340 0.001 0.000 0.288 395 L C -0.715 176.237 176.870 0.137 0.000 1.051 395 L CA -0.212 54.701 54.840 0.121 0.000 0.824 395 L CB 0.209 42.290 42.059 0.036 0.000 1.206 395 L HN 0.554 nan 8.230 nan 0.000 0.429 396 D N 5.043 125.505 120.400 0.103 0.000 2.225 396 D HA 0.361 5.002 4.640 0.001 0.000 0.248 396 D C -0.674 175.672 176.300 0.076 0.000 1.096 396 D CA 0.026 54.082 54.000 0.094 0.000 0.863 396 D CB 0.879 41.725 40.800 0.076 0.000 1.156 396 D HN 0.511 nan 8.370 nan 0.000 0.450 397 I N 3.277 123.908 120.570 0.101 0.000 2.355 397 I HA 0.241 4.411 4.170 0.001 0.000 0.288 397 I C 0.442 176.670 176.117 0.185 0.000 0.999 397 I CA -0.693 60.682 61.300 0.124 0.000 1.163 397 I CB 1.454 39.526 38.000 0.121 0.000 1.316 397 I HN 0.236 nan 8.210 nan 0.000 0.454 398 E N 6.033 126.321 120.200 0.147 0.000 2.248 398 E HA 0.591 4.942 4.350 0.001 0.000 0.272 398 E C -1.564 175.123 176.600 0.146 0.000 1.008 398 E CA -0.624 55.791 56.400 0.025 0.000 0.856 398 E CB 1.989 31.693 29.700 0.006 0.000 1.120 398 E HN 0.491 nan 8.360 nan 0.000 0.397 399 Y N -1.990 118.287 120.300 -0.038 0.000 2.624 399 Y HA 0.613 5.164 4.550 0.001 0.000 0.334 399 Y C -0.868 174.971 175.900 -0.101 0.000 1.155 399 Y CA -1.604 56.469 58.100 -0.045 0.000 1.046 399 Y CB 0.395 38.843 38.460 -0.021 0.000 1.316 399 Y HN 0.506 nan 8.280 nan 0.000 0.457 400 A N 2.241 125.093 122.820 0.054 0.000 2.445 400 A HA 0.550 4.871 4.320 0.001 0.000 0.242 400 A C -2.590 175.022 177.584 0.046 0.000 1.075 400 A CA -1.484 50.545 52.037 -0.014 0.000 0.777 400 A CB -0.602 18.400 19.000 0.003 0.000 1.013 400 A HN 0.545 nan 8.150 nan 0.000 0.493 401 P HA 0.098 nan 4.420 nan 0.000 0.265 401 P C -0.679 176.529 177.300 -0.152 0.000 1.187 401 P CA 0.554 63.566 63.100 -0.147 0.000 0.766 401 P CB 0.302 31.830 31.700 -0.286 0.000 0.820 402 K N 2.411 122.720 120.400 -0.153 0.000 2.259 402 K HA 0.506 4.827 4.320 0.001 0.000 0.252 402 K C -0.734 175.710 176.600 -0.260 0.000 0.936 402 K CA -0.536 55.684 56.287 -0.110 0.000 0.810 402 K CB 1.282 33.773 32.500 -0.015 0.000 1.143 402 K HN 0.269 nan 8.250 nan 0.000 0.427 403 F N 3.165 123.115 119.950 -0.000 0.000 2.404 403 F HA 0.290 4.818 4.527 0.001 0.000 0.354 403 F C 1.287 177.096 175.800 0.014 0.000 1.122 403 F CA -0.793 57.214 58.000 0.012 0.000 1.080 403 F CB 0.765 39.763 39.000 -0.002 0.000 1.131 403 F HN 0.464 nan 8.300 nan 0.000 0.471 404 I N -1.212 119.459 120.570 0.168 0.000 3.974 404 I HA 0.317 4.487 4.170 0.001 0.000 0.334 404 I C -0.050 176.146 176.117 0.132 0.000 1.437 404 I CA -0.136 61.232 61.300 0.114 0.000 1.113 404 I CB -0.085 37.954 38.000 0.064 0.000 1.063 404 I HN 0.244 nan 8.210 nan 0.000 0.400 405 S N 3.116 118.936 115.700 0.199 0.000 2.544 405 S HA -0.004 4.467 4.470 0.001 0.000 0.290 405 S C 1.302 175.988 174.600 0.143 0.000 1.276 405 S CA 0.180 58.511 58.200 0.219 0.000 1.075 405 S CB 0.145 63.571 63.200 0.377 0.000 0.849 405 S HN 0.738 nan 8.310 nan 0.000 0.494 406 N N 2.378 121.150 118.700 0.120 0.000 2.467 406 N HA -0.052 4.689 4.740 0.001 0.000 0.184 406 N C 0.319 175.859 175.510 0.050 0.000 1.106 406 N CA -0.063 53.028 53.050 0.069 0.000 0.892 406 N CB 0.299 38.819 38.487 0.055 0.000 0.969 406 N HN 0.620 nan 8.380 nan 0.000 0.454 407 Q N 0.668 120.522 119.800 0.089 0.000 2.274 407 Q HA 0.159 4.500 4.340 0.001 0.000 0.268 407 Q C -0.619 175.462 176.000 0.134 0.000 1.015 407 Q CA -0.600 55.212 55.803 0.015 0.000 0.775 407 Q CB 1.712 30.374 28.738 -0.127 0.000 1.256 407 Q HN 0.293 nan 8.270 nan 0.000 0.442 408 T N 0.638 115.205 114.554 0.021 0.000 3.004 408 T HA 0.391 4.741 4.350 0.001 0.000 0.266 408 T C 0.422 175.229 174.700 0.178 0.000 0.986 408 T CA -0.044 62.067 62.100 0.018 0.000 0.902 408 T CB 0.146 68.793 68.868 -0.368 0.000 1.118 408 T HN 0.470 nan 8.240 nan 0.000 0.522 409 I N 1.815 122.418 120.570 0.055 0.000 2.362 409 I HA 0.506 4.677 4.170 0.001 0.000 0.289 409 I C -1.198 174.898 176.117 -0.035 0.000 0.994 409 I CA -1.249 60.086 61.300 0.058 0.000 1.158 409 I CB 1.321 39.334 38.000 0.022 0.000 1.315 409 I HN 0.108 nan 8.210 nan 0.000 0.451 410 Y N 4.877 125.170 120.300 -0.013 0.000 2.524 410 Y HA 0.536 5.087 4.550 0.001 0.000 0.344 410 Y C -0.869 174.975 175.900 -0.093 0.000 1.012 410 Y CA -0.689 57.431 58.100 0.034 0.000 1.068 410 Y CB 2.139 40.620 38.460 0.035 0.000 1.249 410 Y HN 0.326 nan 8.280 nan 0.000 0.468 411 Y N 0.676 121.154 120.300 0.295 0.000 2.376 411 Y HA 0.611 5.162 4.550 0.001 0.000 0.340 411 Y C 0.209 176.292 175.900 0.305 0.000 0.965 411 Y CA -0.344 57.931 58.100 0.293 0.000 1.078 411 Y CB 2.408 41.017 38.460 0.248 0.000 1.193 411 Y HN 0.614 nan 8.280 nan 0.000 0.452 412 S N 1.979 117.996 115.700 0.528 0.000 2.843 412 S HA 0.727 5.198 4.470 0.001 0.000 0.301 412 S C -2.209 172.818 174.600 0.711 0.000 1.206 412 S CA -0.612 57.825 58.200 0.394 0.000 0.875 412 S CB 0.910 64.109 63.200 -0.001 0.000 1.248 412 S HN 0.669 nan 8.310 nan 0.000 0.555 413 W N 0.464 121.971 121.300 0.345 0.000 3.066 413 W HA 0.744 5.404 4.660 0.001 0.000 0.330 413 W C -1.419 175.285 176.519 0.310 0.000 1.253 413 W CA -0.801 56.760 57.345 0.359 0.000 1.187 413 W CB -0.358 29.195 29.460 0.154 0.000 1.434 413 W HN 0.513 nan 8.180 nan 0.000 0.572 414 E N 1.186 121.673 120.200 0.479 0.000 2.765 414 E HA 0.315 4.666 4.350 0.001 0.000 0.256 414 E C 1.221 177.889 176.600 0.113 0.000 0.935 414 E CA 3.077 59.634 56.400 0.262 0.000 0.954 414 E CB 0.149 29.996 29.700 0.246 0.000 0.908 414 E HN 1.139 nan 8.360 nan 0.000 0.500 415 G N 3.446 112.240 108.800 -0.010 0.000 2.179 415 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 415 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 415 G C 0.083 174.873 174.900 -0.183 0.000 0.977 415 G CA 0.174 45.242 45.100 -0.052 0.000 0.641 415 G HN 0.622 nan 8.290 nan 0.000 0.533 416 N N 1.122 119.581 118.700 -0.402 0.000 2.558 416 N HA 0.465 5.205 4.740 0.001 0.000 0.242 416 N C -2.954 172.289 175.510 -0.446 0.000 0.979 416 N CA -1.682 51.009 53.050 -0.599 0.000 0.931 416 N CB 1.766 39.372 38.487 -1.467 0.000 1.122 416 N HN -0.008 nan 8.380 nan 0.000 0.508 417 P HA 0.175 nan 4.420 nan 0.000 0.268 417 P C -0.721 176.427 177.300 -0.253 0.000 1.204 417 P CA 0.104 63.057 63.100 -0.246 0.000 0.768 417 P CB 1.011 32.605 31.700 -0.177 0.000 0.842 418 I N 2.678 123.092 120.570 -0.259 0.000 2.656 418 I HA 0.373 4.544 4.170 0.001 0.000 0.292 418 I C -1.151 174.790 176.117 -0.294 0.000 1.144 418 I CA -0.906 60.250 61.300 -0.240 0.000 1.038 418 I CB 1.915 39.787 38.000 -0.213 0.000 1.244 418 I HN 0.085 nan 8.210 nan 0.000 0.420 419 N N 7.972 126.516 118.700 -0.261 0.000 2.422 419 N HA 0.475 5.216 4.740 0.001 0.000 0.266 419 N C -0.783 174.448 175.510 -0.465 0.000 1.007 419 N CA -0.305 52.558 53.050 -0.310 0.000 0.941 419 N CB 1.538 39.904 38.487 -0.202 0.000 1.115 419 N HN 0.535 nan 8.380 nan 0.000 0.492 420 I N -0.619 119.542 120.570 -0.682 0.000 2.412 420 I HA 0.569 4.740 4.170 0.001 0.000 0.296 420 I C -0.002 175.858 176.117 -0.428 0.000 0.987 420 I CA -0.752 59.978 61.300 -0.949 0.000 1.180 420 I CB 1.697 38.954 38.000 -1.238 0.000 1.340 420 I HN 0.333 nan 8.210 nan 0.000 0.455 421 S N 6.196 121.825 115.700 -0.118 0.000 2.454 421 S HA 0.525 4.996 4.470 0.001 0.000 0.306 421 S C -0.611 174.119 174.600 0.217 0.000 1.100 421 S CA -0.664 57.610 58.200 0.122 0.000 1.087 421 S CB 1.337 64.632 63.200 0.158 0.000 1.019 421 S HN 0.885 nan 8.310 nan 0.000 0.480 422 c N 3.709 122.454 118.600 0.241 0.000 2.298 422 c HA 0.692 5.263 4.570 0.001 0.000 0.323 422 c C -0.902 173.296 174.090 0.180 0.000 1.284 422 c CA -0.372 56.069 56.329 0.188 0.000 1.577 422 c CB 0.055 42.466 42.510 -0.165 0.000 2.249 422 c HN 0.996 nan 8.230 nan 0.000 0.497 423 D N 3.784 124.325 120.400 0.235 0.000 2.391 423 D HA 0.665 5.306 4.640 0.001 0.000 0.245 423 D C -1.164 175.182 176.300 0.076 0.000 1.069 423 D CA -0.076 54.005 54.000 0.134 0.000 0.831 423 D CB 2.082 42.964 40.800 0.136 0.000 1.204 423 D HN 0.411 nan 8.370 nan 0.000 0.503 424 V N 4.130 124.023 119.914 -0.035 0.000 2.623 424 V HA 0.344 4.465 4.120 0.001 0.000 0.304 424 V C -0.265 175.765 176.094 -0.107 0.000 1.054 424 V CA -1.022 61.174 62.300 -0.174 0.000 0.882 424 V CB 1.930 33.556 31.823 -0.329 0.000 1.002 424 V HN 0.528 nan 8.190 nan 0.000 0.424 425 K N 2.740 123.095 120.400 -0.075 0.000 2.185 425 K HA 0.863 5.183 4.320 0.001 0.000 0.269 425 K C -0.396 176.238 176.600 0.057 0.000 0.987 425 K CA -0.254 56.041 56.287 0.013 0.000 0.865 425 K CB 1.852 34.395 32.500 0.072 0.000 1.090 425 K HN 0.744 nan 8.250 nan 0.000 0.450 426 S N 1.656 117.346 115.700 -0.017 0.000 2.547 426 S HA 0.382 4.853 4.470 0.001 0.000 0.270 426 S C -1.728 172.617 174.600 -0.425 0.000 1.150 426 S CA -1.056 57.005 58.200 -0.231 0.000 0.850 426 S CB 1.418 64.483 63.200 -0.226 0.000 1.118 426 S HN 0.808 nan 8.310 nan 0.000 0.461 427 N N 1.421 119.623 118.700 -0.830 0.000 2.500 427 N HA 0.621 5.362 4.740 0.001 0.000 0.291 427 N C -3.249 171.984 175.510 -0.462 0.000 1.092 427 N CA -1.357 51.362 53.050 -0.552 0.000 0.890 427 N CB 2.233 40.419 38.487 -0.502 0.000 1.466 427 N HN 0.377 nan 8.380 nan 0.000 0.507 428 P HA 0.300 nan 4.420 nan 0.000 0.273 428 P C -2.626 174.573 177.300 -0.168 0.000 1.250 428 P CA -1.000 62.013 63.100 -0.145 0.000 0.793 428 P CB -0.230 31.454 31.700 -0.027 0.000 1.011 429 P HA 0.041 nan 4.420 nan 0.000 0.265 429 P C -0.532 176.708 177.300 -0.100 0.000 1.187 429 P CA 0.733 63.772 63.100 -0.102 0.000 0.766 429 P CB 0.054 31.714 31.700 -0.066 0.000 0.820 430 A N 2.721 125.473 122.820 -0.113 0.000 2.279 430 A HA 0.579 4.899 4.320 0.001 0.000 0.303 430 A C 0.159 177.693 177.584 -0.084 0.000 1.108 430 A CA -0.268 51.708 52.037 -0.102 0.000 0.830 430 A CB 0.346 19.266 19.000 -0.133 0.000 1.106 430 A HN 0.541 nan 8.150 nan 0.000 0.493 431 S N 0.405 116.071 115.700 -0.057 0.000 2.508 431 S HA 0.720 5.190 4.470 0.001 0.000 0.284 431 S C -0.559 173.975 174.600 -0.110 0.000 1.192 431 S CA -0.402 57.754 58.200 -0.072 0.000 1.070 431 S CB 0.300 63.513 63.200 0.022 0.000 1.004 431 S HN 0.482 nan 8.310 nan 0.000 0.493 432 I N 2.838 123.233 120.570 -0.292 0.000 2.498 432 I HA 0.485 4.655 4.170 0.001 0.000 0.290 432 I C -0.875 174.925 176.117 -0.528 0.000 1.032 432 I CA -0.682 60.454 61.300 -0.274 0.000 1.073 432 I CB 1.983 39.853 38.000 -0.216 0.000 1.251 432 I HN 0.761 nan 8.210 nan 0.000 0.426 433 H N 2.883 121.909 119.070 -0.073 0.000 2.930 433 H HA 0.363 4.920 4.556 0.001 0.000 0.371 433 H C -1.656 173.624 175.328 -0.080 0.000 1.169 433 H CA -0.510 55.520 56.048 -0.030 0.000 1.157 433 H CB 1.548 31.325 29.762 0.024 0.000 1.789 433 H HN 0.451 nan 8.280 nan 0.000 0.547 434 W N 3.089 124.482 121.300 0.156 0.000 2.316 434 W HA 0.538 5.199 4.660 0.001 0.000 0.321 434 W C 0.112 176.705 176.519 0.123 0.000 1.203 434 W CA -0.312 57.103 57.345 0.117 0.000 1.214 434 W CB 0.924 30.413 29.460 0.048 0.000 1.169 434 W HN 0.520 nan 8.180 nan 0.000 0.561 435 R N 1.822 122.553 120.500 0.386 0.000 2.716 435 R HA 0.659 5.000 4.340 0.001 0.000 0.271 435 R C -1.291 175.107 176.300 0.163 0.000 1.028 435 R CA -1.385 54.847 56.100 0.219 0.000 0.883 435 R CB 1.688 32.056 30.300 0.113 0.000 1.250 435 R HN 0.447 nan 8.270 nan 0.000 0.465 436 R N 1.191 121.727 120.500 0.060 0.000 2.409 436 R HA 0.175 4.516 4.340 0.001 0.000 0.313 436 R C -1.118 175.158 176.300 -0.041 0.000 0.953 436 R CA -0.561 55.520 56.100 -0.031 0.000 0.849 436 R CB 1.133 31.367 30.300 -0.110 0.000 1.171 436 R HN 0.748 nan 8.270 nan 0.000 0.458 437 D N 3.955 124.322 120.400 -0.056 0.000 2.803 437 D HA -0.200 4.441 4.640 0.001 0.000 0.233 437 D C -0.234 176.035 176.300 -0.051 0.000 1.182 437 D CA 1.248 55.211 54.000 -0.062 0.000 0.726 437 D CB -0.472 40.294 40.800 -0.057 0.000 0.987 437 D HN 0.788 nan 8.370 nan 0.000 0.412 438 K N -2.792 117.577 120.400 -0.052 0.000 3.472 438 K HA -0.269 4.052 4.320 0.001 0.000 0.315 438 K C 0.400 176.981 176.600 -0.031 0.000 1.320 438 K CA 0.866 57.125 56.287 -0.046 0.000 0.962 438 K CB -0.896 31.573 32.500 -0.051 0.000 1.251 438 K HN 0.350 nan 8.250 nan 0.000 0.443 439 L N 0.877 122.090 121.223 -0.016 0.000 2.265 439 L HA 0.392 4.733 4.340 0.001 0.000 0.289 439 L C -0.206 176.680 176.870 0.025 0.000 1.033 439 L CA -0.547 54.289 54.840 -0.006 0.000 0.814 439 L CB 1.655 43.709 42.059 -0.009 0.000 1.203 439 L HN 0.015 nan 8.230 nan 0.000 0.423 440 V N 7.063 126.986 119.914 0.015 0.000 2.637 440 V HA 0.325 4.446 4.120 0.001 0.000 0.296 440 V C -0.232 175.911 176.094 0.081 0.000 1.046 440 V CA -0.134 62.199 62.300 0.055 0.000 1.066 440 V CB 0.797 32.617 31.823 -0.006 0.000 0.968 440 V HN 0.729 nan 8.190 nan 0.000 0.483 441 L N 7.802 129.110 121.223 0.142 0.000 2.346 441 L HA 0.593 4.934 4.340 0.001 0.000 0.274 441 L C -2.397 174.522 176.870 0.082 0.000 1.007 441 L CA -2.009 52.894 54.840 0.106 0.000 0.818 441 L CB 2.008 44.148 42.059 0.136 0.000 1.284 441 L HN 0.477 nan 8.230 nan 0.000 0.424 442 P HA 0.278 nan 4.420 nan 0.000 0.275 442 P C -0.819 176.483 177.300 0.004 0.000 1.228 442 P CA -0.332 62.764 63.100 -0.007 0.000 0.786 442 P CB 1.100 32.773 31.700 -0.046 0.000 0.927 443 A N 2.444 125.265 122.820 0.002 0.000 2.252 443 A HA 0.304 4.625 4.320 0.001 0.000 0.305 443 A C 1.193 178.769 177.584 -0.013 0.000 1.097 443 A CA -0.473 51.562 52.037 -0.004 0.000 0.849 443 A CB 0.318 19.316 19.000 -0.003 0.000 1.142 443 A HN 0.445 nan 8.150 nan 0.000 0.499 444 K N 0.474 120.865 120.400 -0.014 0.000 2.211 444 K HA -0.153 4.168 4.320 0.001 0.000 0.204 444 K C 0.783 177.374 176.600 -0.016 0.000 1.047 444 K CA 1.797 58.074 56.287 -0.016 0.000 0.935 444 K CB -0.117 32.374 32.500 -0.014 0.000 0.728 444 K HN 0.772 nan 8.250 nan 0.000 0.452 445 N N 0.046 118.738 118.700 -0.014 0.000 2.322 445 N HA -0.051 4.690 4.740 0.001 0.000 0.216 445 N C -0.626 174.875 175.510 -0.015 0.000 1.144 445 N CA 0.243 53.284 53.050 -0.014 0.000 0.830 445 N CB 0.142 38.622 38.487 -0.012 0.000 1.034 445 N HN -0.002 nan 8.380 nan 0.000 0.484 446 T N -3.305 111.238 114.554 -0.018 0.000 3.410 446 T HA 0.172 4.522 4.350 0.001 0.000 0.328 446 T C 0.858 175.538 174.700 -0.034 0.000 1.567 446 T CA -0.378 61.709 62.100 -0.022 0.000 1.626 446 T CB -0.086 68.774 68.868 -0.014 0.000 0.939 446 T HN 0.141 nan 8.240 nan 0.000 0.656 447 T N -0.388 114.146 114.554 -0.033 0.000 3.007 447 T HA -0.136 4.214 4.350 0.001 0.000 0.270 447 T C 1.623 176.292 174.700 -0.051 0.000 1.107 447 T CA 1.067 63.144 62.100 -0.039 0.000 1.118 447 T CB -0.483 68.367 68.868 -0.031 0.000 0.889 447 T HN 0.596 nan 8.240 nan 0.000 0.506 448 N N 1.297 119.963 118.700 -0.056 0.000 2.383 448 N HA 0.100 4.841 4.740 0.001 0.000 0.192 448 N C 0.125 175.574 175.510 -0.103 0.000 1.141 448 N CA -0.070 52.935 53.050 -0.075 0.000 0.851 448 N CB -0.242 38.198 38.487 -0.077 0.000 0.976 448 N HN 0.441 nan 8.380 nan 0.000 0.465 449 L N -0.022 121.142 121.223 -0.099 0.000 2.346 449 L HA 0.530 4.871 4.340 0.001 0.000 0.274 449 L C -0.037 176.751 176.870 -0.137 0.000 1.007 449 L CA -0.717 54.044 54.840 -0.133 0.000 0.818 449 L CB 1.876 43.868 42.059 -0.112 0.000 1.284 449 L HN -0.107 nan 8.230 nan 0.000 0.424 450 K N 0.949 121.243 120.400 -0.177 0.000 2.527 450 K HA 0.560 4.880 4.320 0.001 0.000 0.260 450 K C -1.081 175.344 176.600 -0.291 0.000 0.937 450 K CA -0.730 55.411 56.287 -0.243 0.000 0.826 450 K CB 2.901 35.234 32.500 -0.279 0.000 1.359 450 K HN 0.709 nan 8.250 nan 0.000 0.434 451 T N -1.057 113.292 114.554 -0.341 0.000 2.863 451 T HA 0.624 4.975 4.350 0.001 0.000 0.285 451 T C -0.933 173.547 174.700 -0.366 0.000 1.009 451 T CA -0.643 61.331 62.100 -0.211 0.000 0.989 451 T CB 0.568 69.444 68.868 0.014 0.000 1.004 451 T HN 0.401 nan 8.240 nan 0.000 0.455 452 Y N 0.434 120.735 120.300 0.001 0.000 2.485 452 Y HA 0.680 5.231 4.550 0.001 0.000 0.345 452 Y C 0.537 176.451 175.900 0.024 0.000 0.998 452 Y CA -1.045 57.055 58.100 0.001 0.000 1.059 452 Y CB 2.560 41.008 38.460 -0.021 0.000 1.234 452 Y HN 0.776 nan 8.280 nan 0.000 0.461 453 S N 0.206 116.001 115.700 0.158 0.000 2.473 453 S HA 0.318 4.789 4.470 0.001 0.000 0.307 453 S C 0.260 174.910 174.600 0.083 0.000 1.094 453 S CA -0.319 57.937 58.200 0.094 0.000 1.070 453 S CB 1.337 64.559 63.200 0.036 0.000 1.019 453 S HN 0.812 nan 8.310 nan 0.000 0.480 454 T N 2.911 117.501 114.554 0.060 0.000 3.044 454 T HA 0.467 4.817 4.350 0.001 0.000 0.260 454 T C 1.114 175.827 174.700 0.022 0.000 1.019 454 T CA 1.105 63.227 62.100 0.037 0.000 0.921 454 T CB -0.528 68.356 68.868 0.025 0.000 1.053 454 T HN 1.235 nan 8.240 nan 0.000 0.533 455 G N 2.387 111.197 108.800 0.018 0.000 3.102 455 G HA2 -0.215 3.746 3.960 0.001 0.000 0.200 455 G HA3 -0.215 3.746 3.960 0.001 0.000 0.200 455 G C 0.974 175.876 174.900 0.004 0.000 1.685 455 G CA 0.123 45.227 45.100 0.007 0.000 1.299 455 G HN 0.532 nan 8.290 nan 0.000 0.576 456 R N 0.922 121.429 120.500 0.012 0.000 2.334 456 R HA 0.494 4.835 4.340 0.001 0.000 0.216 456 R C 0.476 176.791 176.300 0.025 0.000 0.905 456 R CA 0.364 56.471 56.100 0.013 0.000 1.064 456 R CB 0.331 30.642 30.300 0.017 0.000 1.046 456 R HN 0.338 nan 8.270 nan 0.000 0.508 457 K N 0.799 121.219 120.400 0.035 0.000 2.477 457 K HA 0.380 4.701 4.320 0.001 0.000 0.255 457 K C -1.576 175.067 176.600 0.072 0.000 0.952 457 K CA -1.125 55.197 56.287 0.059 0.000 0.826 457 K CB 2.365 34.908 32.500 0.071 0.000 1.331 457 K HN -0.158 nan 8.250 nan 0.000 0.437 458 M N 3.322 122.983 119.600 0.101 0.000 2.125 458 M HA 0.440 4.921 4.480 0.001 0.000 0.321 458 M C -1.557 174.958 176.300 0.359 0.000 0.983 458 M CA -0.428 54.971 55.300 0.165 0.000 0.934 458 M CB 0.782 33.404 32.600 0.037 0.000 1.542 458 M HN 0.498 nan 8.290 nan 0.000 0.424 459 I N 5.218 125.979 120.570 0.318 0.000 2.378 459 I HA 0.368 4.538 4.170 0.001 0.000 0.291 459 I C -1.155 174.975 176.117 0.021 0.000 0.992 459 I CA -1.100 60.314 61.300 0.189 0.000 1.154 459 I CB 1.669 39.731 38.000 0.103 0.000 1.315 459 I HN 0.532 nan 8.210 nan 0.000 0.448 460 L N 7.001 127.926 121.223 -0.497 0.000 2.280 460 L HA 0.366 4.706 4.340 0.001 0.000 0.287 460 L C -0.076 176.445 176.870 -0.581 0.000 1.023 460 L CA 0.051 54.376 54.840 -0.859 0.000 0.819 460 L CB 1.051 41.984 42.059 -1.876 0.000 1.212 460 L HN 0.556 nan 8.230 nan 0.000 0.420 461 E N 5.750 125.758 120.200 -0.320 0.000 2.115 461 E HA 0.385 4.736 4.350 0.001 0.000 0.282 461 E C -1.198 175.225 176.600 -0.296 0.000 0.987 461 E CA -0.434 55.826 56.400 -0.233 0.000 0.797 461 E CB 0.760 30.467 29.700 0.012 0.000 1.086 461 E HN 0.643 nan 8.360 nan 0.000 0.397 462 I N 3.472 123.829 120.570 -0.355 0.000 2.362 462 I HA 0.335 4.506 4.170 0.001 0.000 0.289 462 I C -0.163 175.786 176.117 -0.279 0.000 0.994 462 I CA -0.756 60.336 61.300 -0.346 0.000 1.158 462 I CB 1.838 39.558 38.000 -0.466 0.000 1.315 462 I HN 0.504 nan 8.210 nan 0.000 0.451 463 A N 8.513 131.203 122.820 -0.217 0.000 2.621 463 A HA 0.592 4.912 4.320 0.001 0.000 0.329 463 A C -2.501 174.968 177.584 -0.191 0.000 1.458 463 A CA -1.503 50.421 52.037 -0.188 0.000 1.052 463 A CB -0.554 18.367 19.000 -0.130 0.000 1.142 463 A HN 0.340 nan 8.150 nan 0.000 0.523 464 P HA 0.272 nan 4.420 nan 0.000 0.271 464 P C -0.050 177.196 177.300 -0.091 0.000 1.216 464 P CA 0.416 63.355 63.100 -0.269 0.000 0.771 464 P CB 0.763 32.223 31.700 -0.401 0.000 0.864 465 T N -1.380 113.154 114.554 -0.034 0.000 4.341 465 T HA 0.500 4.851 4.350 0.001 0.000 0.215 465 T C -0.581 174.158 174.700 0.065 0.000 0.947 465 T CA -0.645 61.475 62.100 0.033 0.000 1.470 465 T CB -0.949 67.918 68.868 -0.000 0.000 0.786 465 T HN 0.514 nan 8.240 nan 0.000 0.603 466 S N 0.294 116.079 115.700 0.141 0.000 2.884 466 S HA 0.150 4.621 4.470 0.001 0.000 0.274 466 S C -1.175 173.590 174.600 0.275 0.000 0.782 466 S CA -0.492 57.797 58.200 0.148 0.000 0.854 466 S CB 0.246 63.495 63.200 0.082 0.000 1.076 466 S HN 0.170 nan 8.310 nan 0.000 0.525 467 D N 2.212 122.751 120.400 0.230 0.000 2.390 467 D HA 0.032 4.673 4.640 0.001 0.000 0.235 467 D C 1.362 177.818 176.300 0.260 0.000 1.040 467 D CA 0.457 54.620 54.000 0.272 0.000 0.923 467 D CB -0.225 40.638 40.800 0.105 0.000 0.886 467 D HN 0.535 nan 8.370 nan 0.000 0.532 468 N N 0.179 118.991 118.700 0.187 0.000 2.415 468 N HA -0.076 4.665 4.740 0.001 0.000 0.174 468 N C 0.517 176.073 175.510 0.077 0.000 1.048 468 N CA 0.175 53.288 53.050 0.105 0.000 0.895 468 N CB 0.502 39.020 38.487 0.051 0.000 1.036 468 N HN -0.055 nan 8.380 nan 0.000 0.449 469 D N 0.045 120.472 120.400 0.045 0.000 2.371 469 D HA -0.017 4.623 4.640 0.001 0.000 0.221 469 D C -0.253 175.944 176.300 -0.172 0.000 0.986 469 D CA 0.591 54.536 54.000 -0.091 0.000 0.899 469 D CB -0.038 40.609 40.800 -0.256 0.000 0.902 469 D HN 0.205 nan 8.370 nan 0.000 0.530 470 F N 0.063 120.071 119.950 0.096 0.000 2.397 470 F HA 0.548 5.076 4.527 0.001 0.000 0.331 470 F C 1.423 177.271 175.800 0.080 0.000 1.090 470 F CA -0.023 58.040 58.000 0.106 0.000 1.065 470 F CB 1.937 40.980 39.000 0.073 0.000 1.184 470 F HN -0.034 nan 8.300 nan 0.000 0.499 471 G N 1.769 110.732 108.800 0.272 0.000 2.270 471 G HA2 0.054 4.015 3.960 0.001 0.000 0.268 471 G HA3 0.054 4.015 3.960 0.001 0.000 0.268 471 G C -1.551 173.422 174.900 0.122 0.000 1.312 471 G CA -1.350 43.826 45.100 0.126 0.000 1.050 471 G HN 0.471 nan 8.290 nan 0.000 0.474 472 R N -0.305 120.191 120.500 -0.007 0.000 2.410 472 R HA 0.579 4.919 4.340 0.001 0.000 0.288 472 R C -1.280 174.955 176.300 -0.108 0.000 1.051 472 R CA -0.150 55.986 56.100 0.059 0.000 1.021 472 R CB 0.956 31.282 30.300 0.043 0.000 1.032 472 R HN 0.526 nan 8.270 nan 0.000 0.481 473 Y N 0.440 120.856 120.300 0.194 0.000 2.442 473 Y HA 0.265 4.816 4.550 0.001 0.000 0.344 473 Y C 0.095 176.237 175.900 0.403 0.000 0.976 473 Y CA -1.070 57.183 58.100 0.255 0.000 1.040 473 Y CB 2.090 40.670 38.460 0.200 0.000 1.228 473 Y HN 0.409 nan 8.280 nan 0.000 0.451 474 N N 1.330 120.301 118.700 0.451 0.000 2.456 474 N HA 0.275 5.016 4.740 0.001 0.000 0.288 474 N C -1.259 174.418 175.510 0.279 0.000 1.059 474 N CA -0.347 52.915 53.050 0.354 0.000 0.946 474 N CB 1.659 40.236 38.487 0.152 0.000 1.150 474 N HN 0.627 nan 8.380 nan 0.000 0.479 475 c N 2.616 121.227 118.600 0.019 0.000 2.273 475 c HA 0.657 5.228 4.570 0.001 0.000 0.328 475 c C 0.338 174.438 174.090 0.016 0.000 1.275 475 c CA -0.354 55.730 56.329 -0.407 0.000 1.704 475 c CB -1.041 40.981 42.510 -0.812 0.000 2.326 475 c HN 0.766 nan 8.230 nan 0.000 0.517 476 T N 3.521 118.121 114.554 0.076 0.000 2.824 476 T HA 0.779 5.130 4.350 0.001 0.000 0.282 476 T C -0.557 174.264 174.700 0.201 0.000 0.993 476 T CA -0.385 61.860 62.100 0.241 0.000 0.967 476 T CB 1.542 70.512 68.868 0.170 0.000 0.960 476 T HN 1.235 nan 8.240 nan 0.000 0.441 477 A N 2.612 125.578 122.820 0.244 0.000 2.355 477 A HA 0.856 5.176 4.320 0.001 0.000 0.317 477 A C 0.071 177.685 177.584 0.049 0.000 1.094 477 A CA -0.848 51.221 52.037 0.054 0.000 0.764 477 A CB 1.790 20.705 19.000 -0.143 0.000 1.230 477 A HN 1.227 nan 8.150 nan 0.000 0.448 478 T N 1.040 115.607 114.554 0.021 0.000 2.916 478 T HA 0.648 4.999 4.350 0.001 0.000 0.298 478 T C -0.486 174.199 174.700 -0.026 0.000 1.031 478 T CA -0.402 61.705 62.100 0.012 0.000 0.993 478 T CB 0.738 69.632 68.868 0.045 0.000 1.045 478 T HN 1.047 nan 8.240 nan 0.000 0.454 479 N N 1.942 120.606 118.700 -0.059 0.000 3.283 479 N HA 0.351 5.091 4.740 0.001 0.000 0.338 479 N C 1.114 176.585 175.510 -0.064 0.000 1.517 479 N CA -0.961 52.043 53.050 -0.077 0.000 0.733 479 N CB 0.538 38.928 38.487 -0.162 0.000 1.797 479 N HN 0.800 nan 8.380 nan 0.000 0.637 480 H N -0.350 118.694 119.070 -0.044 0.000 2.524 480 H HA 0.059 4.616 4.556 0.001 0.000 0.282 480 H C 1.116 176.419 175.328 -0.041 0.000 1.016 480 H CA 0.571 56.599 56.048 -0.035 0.000 1.270 480 H CB 0.105 29.849 29.762 -0.030 0.000 1.394 480 H HN 0.436 nan 8.280 nan 0.000 0.568 481 I N 1.091 121.420 120.570 -0.402 0.000 2.500 481 I HA 0.137 4.308 4.170 0.001 0.000 0.252 481 I C 1.468 177.519 176.117 -0.110 0.000 1.142 481 I CA 1.232 62.386 61.300 -0.244 0.000 1.451 481 I CB -0.733 37.101 38.000 -0.276 0.000 1.093 481 I HN 0.513 nan 8.210 nan 0.000 0.430 482 G N -0.295 108.455 108.800 -0.082 0.000 2.341 482 G HA2 0.140 4.100 3.960 0.001 0.000 0.293 482 G HA3 0.140 4.100 3.960 0.001 0.000 0.293 482 G C -1.101 173.802 174.900 0.005 0.000 1.298 482 G CA -0.680 44.406 45.100 -0.023 0.000 0.868 482 G HN -0.109 nan 8.290 nan 0.000 0.540 483 T N 1.564 116.146 114.554 0.046 0.000 2.794 483 T HA 0.743 5.093 4.350 0.001 0.000 0.280 483 T C -0.055 174.740 174.700 0.158 0.000 0.987 483 T CA -0.503 61.652 62.100 0.092 0.000 0.993 483 T CB 1.104 70.028 68.868 0.092 0.000 0.939 483 T HN 0.518 nan 8.240 nan 0.000 0.449 484 R N 1.980 122.612 120.500 0.220 0.000 2.888 484 R HA 0.742 5.083 4.340 0.001 0.000 0.266 484 R C -1.076 175.560 176.300 0.560 0.000 1.020 484 R CA -0.917 55.386 56.100 0.339 0.000 0.963 484 R CB 1.726 32.197 30.300 0.285 0.000 1.197 484 R HN 0.718 nan 8.270 nan 0.000 0.481 485 F N -1.013 119.083 119.950 0.244 0.000 2.645 485 F HA 0.609 5.136 4.527 0.001 0.000 0.310 485 F C -1.177 174.227 175.800 -0.661 0.000 1.102 485 F CA -1.099 56.846 58.000 -0.092 0.000 0.952 485 F CB 1.821 40.799 39.000 -0.037 0.000 1.326 485 F HN 0.279 nan 8.300 nan 0.000 0.456 486 Q N 1.797 121.053 119.800 -0.906 0.000 2.304 486 Q HA 0.346 4.686 4.340 0.001 0.000 0.270 486 Q C -1.662 174.238 176.000 -0.166 0.000 1.035 486 Q CA -0.437 54.868 55.803 -0.831 0.000 0.781 486 Q CB 2.088 30.100 28.738 -1.210 0.000 1.261 486 Q HN 0.817 nan 8.270 nan 0.000 0.444 487 E N 3.160 123.307 120.200 -0.088 0.000 2.229 487 E HA 0.284 4.634 4.350 0.001 0.000 0.283 487 E C -1.186 175.420 176.600 0.009 0.000 1.030 487 E CA -0.357 56.122 56.400 0.132 0.000 0.836 487 E CB 0.582 30.385 29.700 0.172 0.000 1.068 487 E HN 0.591 nan 8.360 nan 0.000 0.401 488 Y N 2.972 123.421 120.300 0.247 0.000 2.457 488 Y HA 0.472 5.023 4.550 0.001 0.000 0.333 488 Y C 0.114 176.170 175.900 0.259 0.000 1.119 488 Y CA -0.742 57.527 58.100 0.281 0.000 1.143 488 Y CB 1.341 40.036 38.460 0.392 0.000 1.230 488 Y HN 0.393 nan 8.280 nan 0.000 0.469 489 I N 3.309 124.095 120.570 0.359 0.000 2.436 489 I HA 0.255 4.426 4.170 0.001 0.000 0.289 489 I C -1.393 174.864 176.117 0.233 0.000 1.010 489 I CA -0.937 60.515 61.300 0.253 0.000 1.098 489 I CB 1.844 39.918 38.000 0.124 0.000 1.266 489 I HN 0.273 nan 8.210 nan 0.000 0.434 490 L N 7.145 128.507 121.223 0.232 0.000 2.280 490 L HA 0.774 5.115 4.340 0.001 0.000 0.287 490 L C -0.194 176.816 176.870 0.234 0.000 1.023 490 L CA -0.005 54.932 54.840 0.162 0.000 0.819 490 L CB 0.931 43.020 42.059 0.050 0.000 1.212 490 L HN 0.680 nan 8.230 nan 0.000 0.420 491 A N 4.517 127.389 122.820 0.087 0.000 2.337 491 A HA 0.651 4.971 4.320 0.001 0.000 0.331 491 A C -1.087 176.650 177.584 0.255 0.000 1.137 491 A CA -0.747 51.334 52.037 0.074 0.000 0.807 491 A CB 1.085 19.911 19.000 -0.290 0.000 1.250 491 A HN 0.728 nan 8.150 nan 0.000 0.468 492 L N 2.205 123.436 121.223 0.013 0.000 2.433 492 L HA 0.529 4.869 4.340 0.001 0.000 0.275 492 L C 0.727 177.721 176.870 0.206 0.000 1.128 492 L CA 0.311 55.047 54.840 -0.173 0.000 0.875 492 L CB -0.040 41.688 42.059 -0.551 0.000 1.171 492 L HN 0.854 nan 8.230 nan 0.000 0.463 493 A N 4.050 127.100 122.820 0.384 0.000 2.406 493 A HA 0.420 4.741 4.320 0.001 0.000 0.243 493 A C -0.225 177.411 177.584 0.087 0.000 1.082 493 A CA -0.233 51.996 52.037 0.321 0.000 0.786 493 A CB 0.173 19.403 19.000 0.384 0.000 1.029 493 A HN 0.799 nan 8.150 nan 0.000 0.495 494 D N -1.193 119.204 120.400 -0.004 0.000 2.477 494 D HA 0.479 5.119 4.640 0.001 0.000 0.234 494 D C -0.161 176.055 176.300 -0.139 0.000 1.048 494 D CA -0.078 53.876 54.000 -0.076 0.000 0.959 494 D CB 1.909 42.678 40.800 -0.051 0.000 1.408 494 D HN 0.630 nan 8.370 nan 0.000 0.496 495 V N -0.651 119.164 119.914 -0.166 0.000 3.051 495 V HA 0.547 4.668 4.120 0.001 0.000 0.306 495 V C -2.311 173.700 176.094 -0.139 0.000 1.083 495 V CA -1.283 60.905 62.300 -0.186 0.000 1.104 495 V CB 0.229 31.930 31.823 -0.203 0.000 1.027 495 V HN 0.486 nan 8.190 nan 0.000 0.483 496 P HA 0.200 nan 4.420 nan 0.000 0.270 496 P C -0.009 177.240 177.300 -0.086 0.000 1.223 496 P CA 0.065 63.106 63.100 -0.098 0.000 0.785 496 P CB 0.412 32.044 31.700 -0.113 0.000 0.923 497 S N 0.412 116.084 115.700 -0.046 0.000 2.652 497 S HA 0.283 4.754 4.470 0.001 0.000 0.267 497 S C 0.044 174.649 174.600 0.008 0.000 1.201 497 S CA -0.537 57.648 58.200 -0.025 0.000 0.996 497 S CB -0.154 63.041 63.200 -0.008 0.000 1.054 497 S HN 0.304 nan 8.310 nan 0.000 0.561 498 S N 3.183 118.903 115.700 0.034 0.000 2.533 498 S HA 0.301 4.771 4.470 0.001 0.000 0.282 498 S C -2.272 172.423 174.600 0.159 0.000 1.304 498 S CA -0.589 57.651 58.200 0.067 0.000 1.063 498 S CB -0.079 63.166 63.200 0.074 0.000 0.881 498 S HN 0.543 nan 8.310 nan 0.000 0.493 499 P HA 0.265 nan 4.420 nan 0.000 0.269 499 P C -0.818 176.585 177.300 0.172 0.000 1.215 499 P CA -0.148 63.016 63.100 0.108 0.000 0.780 499 P CB 0.247 31.904 31.700 -0.072 0.000 0.898 500 Y N -2.833 117.514 120.300 0.078 0.000 2.728 500 Y HA 0.663 5.214 4.550 0.001 0.000 0.330 500 Y C 0.776 176.729 175.900 0.090 0.000 1.234 500 Y CA -1.233 56.906 58.100 0.065 0.000 1.070 500 Y CB 0.118 38.606 38.460 0.047 0.000 1.300 500 Y HN 0.624 nan 8.280 nan 0.000 0.467 501 G N 0.422 109.382 108.800 0.266 0.000 2.338 501 G HA2 -0.188 3.773 3.960 0.001 0.000 0.296 501 G HA3 -0.188 3.773 3.960 0.001 0.000 0.296 501 G C -0.416 174.537 174.900 0.088 0.000 1.040 501 G CA 0.188 45.376 45.100 0.147 0.000 1.004 501 G HN 1.244 nan 8.290 nan 0.000 0.509 502 V N -0.145 119.837 119.914 0.114 0.000 2.555 502 V HA 0.701 4.822 4.120 0.001 0.000 0.286 502 V C -0.030 176.120 176.094 0.094 0.000 1.044 502 V CA -0.282 62.092 62.300 0.124 0.000 1.026 502 V CB 1.174 33.058 31.823 0.102 0.000 0.981 502 V HN 0.326 nan 8.190 nan 0.000 0.480 503 K N 6.626 127.074 120.400 0.078 0.000 2.469 503 K HA 0.530 4.850 4.320 0.001 0.000 0.254 503 K C -1.176 175.425 176.600 0.002 0.000 0.939 503 K CA -0.671 55.639 56.287 0.038 0.000 0.812 503 K CB 2.205 34.712 32.500 0.013 0.000 1.301 503 K HN 0.509 nan 8.250 nan 0.000 0.433 504 I N 4.494 125.046 120.570 -0.030 0.000 2.269 504 I HA 0.098 4.269 4.170 0.001 0.000 0.293 504 I C 1.212 177.266 176.117 -0.105 0.000 1.106 504 I CA -0.300 60.921 61.300 -0.131 0.000 1.248 504 I CB -0.296 37.567 38.000 -0.228 0.000 1.444 504 I HN 0.553 nan 8.210 nan 0.000 0.497 505 I N 2.162 122.672 120.570 -0.100 0.000 3.956 505 I HA 0.368 4.539 4.170 0.001 0.000 0.333 505 I C 0.269 176.339 176.117 -0.079 0.000 1.302 505 I CA 0.398 61.653 61.300 -0.075 0.000 1.122 505 I CB -0.069 37.890 38.000 -0.068 0.000 1.013 505 I HN 0.393 nan 8.210 nan 0.000 0.405 506 E N 0.903 121.039 120.200 -0.107 0.000 2.352 506 E HA 0.636 4.987 4.350 0.001 0.000 0.280 506 E C -1.974 174.550 176.600 -0.126 0.000 0.930 506 E CA -0.809 55.535 56.400 -0.093 0.000 0.765 506 E CB 2.891 32.544 29.700 -0.078 0.000 1.219 506 E HN 0.049 nan 8.360 nan 0.000 0.434 507 L N 1.892 123.064 121.223 -0.085 0.000 2.482 507 L HA 0.561 4.902 4.340 0.001 0.000 0.263 507 L C -0.880 175.977 176.870 -0.021 0.000 0.957 507 L CA -0.115 54.678 54.840 -0.077 0.000 0.836 507 L CB 1.888 43.910 42.059 -0.061 0.000 1.324 507 L HN 0.746 nan 8.230 nan 0.000 0.406 508 S N 2.493 118.193 115.700 -0.000 0.000 3.331 508 S HA 0.494 4.965 4.470 0.001 0.000 0.316 508 S C 0.425 175.055 174.600 0.050 0.000 1.104 508 S CA -0.379 57.832 58.200 0.019 0.000 0.977 508 S CB 1.013 64.217 63.200 0.006 0.000 1.370 508 S HN 0.629 nan 8.310 nan 0.000 0.731 509 Q N 0.450 120.277 119.800 0.045 0.000 2.163 509 Q HA 0.081 4.421 4.340 0.001 0.000 0.198 509 Q C 1.316 177.361 176.000 0.074 0.000 0.954 509 Q CA 1.588 57.427 55.803 0.060 0.000 0.851 509 Q CB -0.077 28.686 28.738 0.042 0.000 0.928 509 Q HN 0.926 nan 8.270 nan 0.000 0.459 510 T N -3.134 111.450 114.554 0.051 0.000 3.111 510 T HA 0.140 4.491 4.350 0.001 0.000 0.284 510 T C 0.276 174.988 174.700 0.020 0.000 0.983 510 T CA 0.139 62.267 62.100 0.046 0.000 0.900 510 T CB 0.556 69.445 68.868 0.034 0.000 1.132 510 T HN 0.206 nan 8.240 nan 0.000 0.531 511 T N -0.945 113.615 114.554 0.009 0.000 2.864 511 T HA 0.840 5.190 4.350 0.001 0.000 0.299 511 T C -1.330 173.334 174.700 -0.059 0.000 1.166 511 T CA -0.470 61.616 62.100 -0.024 0.000 1.007 511 T CB 1.851 70.705 68.868 -0.025 0.000 1.219 511 T HN 0.835 nan 8.240 nan 0.000 0.506 512 A N 1.202 123.954 122.820 -0.112 0.000 2.589 512 A HA 0.767 5.087 4.320 0.001 0.000 0.296 512 A C -1.198 176.279 177.584 -0.179 0.000 1.062 512 A CA -1.009 50.898 52.037 -0.216 0.000 0.686 512 A CB 1.708 20.414 19.000 -0.490 0.000 1.282 512 A HN 1.080 nan 8.150 nan 0.000 0.404 513 K N 1.276 121.574 120.400 -0.170 0.000 2.274 513 K HA 0.624 4.945 4.320 0.001 0.000 0.262 513 K C -1.034 175.495 176.600 -0.119 0.000 0.961 513 K CA -0.486 55.733 56.287 -0.114 0.000 0.833 513 K CB 1.736 34.182 32.500 -0.090 0.000 1.102 513 K HN 0.995 nan 8.250 nan 0.000 0.436 514 V N 2.764 122.646 119.914 -0.053 0.000 2.547 514 V HA 0.609 4.730 4.120 0.001 0.000 0.299 514 V C -1.116 175.004 176.094 0.043 0.000 1.040 514 V CA -0.142 62.163 62.300 0.009 0.000 0.913 514 V CB 1.652 33.523 31.823 0.079 0.000 0.992 514 V HN 0.838 nan 8.190 nan 0.000 0.449 515 S N 5.511 121.226 115.700 0.026 0.000 2.542 515 S HA 0.961 5.431 4.470 0.001 0.000 0.293 515 S C -1.046 173.544 174.600 -0.018 0.000 1.089 515 S CA -0.483 57.633 58.200 -0.140 0.000 0.961 515 S CB 1.286 64.394 63.200 -0.153 0.000 1.062 515 S HN 1.135 nan 8.310 nan 0.000 0.483 516 F N 0.756 120.599 119.950 -0.178 0.000 2.741 516 F HA 0.608 5.136 4.527 0.001 0.000 0.313 516 F C -0.820 174.811 175.800 -0.281 0.000 1.153 516 F CA -1.321 56.552 58.000 -0.212 0.000 0.931 516 F CB 0.511 39.383 39.000 -0.214 0.000 1.335 516 F HN 0.307 nan 8.300 nan 0.000 0.460 517 N N 1.316 119.917 118.700 -0.166 0.000 2.509 517 N HA 0.279 5.020 4.740 0.001 0.000 0.287 517 N C -0.947 174.444 175.510 -0.198 0.000 1.121 517 N CA -0.770 52.063 53.050 -0.360 0.000 0.977 517 N CB 1.801 39.793 38.487 -0.826 0.000 1.167 517 N HN 0.782 nan 8.380 nan 0.000 0.476 518 K N 0.529 120.876 120.400 -0.089 0.000 2.219 518 K HA 0.404 4.724 4.320 0.001 0.000 0.258 518 K C -2.490 174.176 176.600 0.109 0.000 1.008 518 K CA -1.209 55.153 56.287 0.124 0.000 0.928 518 K CB -0.175 32.435 32.500 0.184 0.000 0.983 518 K HN 0.192 nan 8.250 nan 0.000 0.484 519 P HA 0.019 nan 4.420 nan 0.000 0.269 519 P C -0.493 176.908 177.300 0.168 0.000 1.215 519 P CA -0.194 63.026 63.100 0.199 0.000 0.780 519 P CB 0.445 32.221 31.700 0.127 0.000 0.898 520 D N -1.000 119.504 120.400 0.174 0.000 2.347 520 D HA -0.016 4.625 4.640 0.001 0.000 0.215 520 D C 0.362 176.643 176.300 -0.032 0.000 0.976 520 D CA 1.221 55.272 54.000 0.086 0.000 0.884 520 D CB 0.113 40.949 40.800 0.061 0.000 0.915 520 D HN 0.190 nan 8.370 nan 0.000 0.526 521 S N -0.293 115.374 115.700 -0.055 0.000 2.672 521 S HA 0.140 4.611 4.470 0.001 0.000 0.291 521 S C 0.545 175.057 174.600 -0.147 0.000 1.145 521 S CA -0.793 57.300 58.200 -0.179 0.000 1.013 521 S CB 0.660 63.780 63.200 -0.132 0.000 1.017 521 S HN 0.284 nan 8.310 nan 0.000 0.487 522 H N 2.700 121.733 119.070 -0.062 0.000 2.539 522 H HA 0.286 4.843 4.556 0.001 0.000 0.269 522 H C 1.387 176.632 175.328 -0.139 0.000 0.980 522 H CA 0.279 56.271 56.048 -0.093 0.000 1.152 522 H CB 0.071 29.780 29.762 -0.089 0.000 1.407 522 H HN 1.011 nan 8.280 nan 0.000 0.564 523 G N 0.444 109.218 108.800 -0.044 0.000 2.179 523 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 523 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 523 G C 1.167 176.008 174.900 -0.098 0.000 0.977 523 G CA 0.637 45.702 45.100 -0.059 0.000 0.641 523 G HN 1.242 nan 8.290 nan 0.000 0.533 524 G N -2.616 106.175 108.800 -0.015 0.000 2.238 524 G HA2 0.161 4.121 3.960 0.001 0.000 0.217 524 G HA3 0.161 4.121 3.960 0.001 0.000 0.217 524 G C 0.788 175.435 174.900 -0.422 0.000 0.996 524 G CA 1.245 45.918 45.100 -0.711 0.000 0.632 524 G HN 2.303 nan 8.290 nan 0.000 0.503 525 V N -2.142 117.678 119.914 -0.158 0.000 2.823 525 V HA 0.868 4.988 4.120 0.001 0.000 0.312 525 V C -2.630 173.344 176.094 -0.200 0.000 1.072 525 V CA -2.803 59.428 62.300 -0.115 0.000 0.937 525 V CB 1.972 33.843 31.823 0.080 0.000 1.013 525 V HN 0.063 nan 8.190 nan 0.000 0.430 526 P HA 0.324 nan 4.420 nan 0.000 0.268 526 P C -0.010 177.222 177.300 -0.113 0.000 1.205 526 P CA -0.020 62.956 63.100 -0.206 0.000 0.771 526 P CB 0.309 31.937 31.700 -0.120 0.000 0.858 527 I N 2.904 123.406 120.570 -0.113 0.000 2.710 527 I HA -0.098 4.073 4.170 0.001 0.000 0.286 527 I C 1.993 178.055 176.117 -0.092 0.000 1.181 527 I CA 0.513 61.722 61.300 -0.151 0.000 1.430 527 I CB 0.192 38.058 38.000 -0.222 0.000 1.367 527 I HN 0.604 nan 8.210 nan 0.000 0.577 528 H N 6.352 125.297 119.070 -0.208 0.000 2.439 528 H HA 0.113 4.670 4.556 0.001 0.000 0.299 528 H C 0.097 175.419 175.328 -0.011 0.000 1.033 528 H CA 0.646 56.646 56.048 -0.080 0.000 1.348 528 H CB 0.685 30.444 29.762 -0.005 0.000 1.449 528 H HN 0.778 nan 8.280 nan 0.000 0.544 529 H N -2.860 116.070 119.070 -0.234 0.000 2.905 529 H HA 0.179 4.736 4.556 0.001 0.000 0.280 529 H C -1.842 173.287 175.328 -0.332 0.000 1.445 529 H CA -0.850 55.058 56.048 -0.232 0.000 1.165 529 H CB 0.674 30.343 29.762 -0.156 0.000 1.857 529 H HN -0.000 nan 8.280 nan 0.000 0.567 530 Y N 0.027 120.408 120.300 0.134 0.000 2.524 530 Y HA 0.371 4.922 4.550 0.001 0.000 0.344 530 Y C 0.077 176.060 175.900 0.138 0.000 1.012 530 Y CA -0.706 57.425 58.100 0.052 0.000 1.068 530 Y CB 2.536 41.074 38.460 0.131 0.000 1.249 530 Y HN 0.581 nan 8.280 nan 0.000 0.468 531 Q N 1.712 121.624 119.800 0.187 0.000 2.325 531 Q HA 0.659 4.999 4.340 0.001 0.000 0.270 531 Q C -2.073 173.998 176.000 0.119 0.000 1.020 531 Q CA -0.729 55.171 55.803 0.162 0.000 0.785 531 Q CB 1.618 30.419 28.738 0.105 0.000 1.259 531 Q HN 0.584 nan 8.270 nan 0.000 0.452 532 V N 4.085 124.074 119.914 0.124 0.000 2.347 532 V HA 0.260 4.381 4.120 0.001 0.000 0.280 532 V C -0.688 175.485 176.094 0.131 0.000 1.021 532 V CA -0.765 61.596 62.300 0.101 0.000 0.847 532 V CB 1.469 33.350 31.823 0.097 0.000 0.990 532 V HN 0.790 nan 8.190 nan 0.000 0.444 533 D N 3.320 123.784 120.400 0.108 0.000 2.308 533 D HA 0.447 5.088 4.640 0.001 0.000 0.251 533 D C -0.337 176.174 176.300 0.352 0.000 1.127 533 D CA 0.170 54.255 54.000 0.142 0.000 0.876 533 D CB 2.038 42.677 40.800 -0.269 0.000 1.176 533 D HN 0.374 nan 8.370 nan 0.000 0.446 534 V N 2.387 122.572 119.914 0.451 0.000 2.577 534 V HA 0.514 4.635 4.120 0.001 0.000 0.303 534 V C -1.330 174.936 176.094 0.287 0.000 1.042 534 V CA -0.545 61.979 62.300 0.374 0.000 0.872 534 V CB 1.683 33.629 31.823 0.205 0.000 0.998 534 V HN 0.380 nan 8.190 nan 0.000 0.423 535 K N 4.595 125.041 120.400 0.076 0.000 2.513 535 K HA 0.449 4.770 4.320 0.001 0.000 0.251 535 K C -0.613 175.855 176.600 -0.220 0.000 0.939 535 K CA -0.580 55.540 56.287 -0.279 0.000 0.793 535 K CB 2.231 34.019 32.500 -1.188 0.000 1.241 535 K HN 0.896 nan 8.250 nan 0.000 0.431 536 E N 2.128 122.181 120.200 -0.245 0.000 2.465 536 E HA -0.064 4.287 4.350 0.001 0.000 0.260 536 E C 1.585 177.949 176.600 -0.392 0.000 0.980 536 E CA -0.083 56.034 56.400 -0.471 0.000 0.927 536 E CB 0.750 30.196 29.700 -0.422 0.000 0.934 536 E HN 0.456 nan 8.360 nan 0.000 0.459 537 V N 1.415 121.107 119.914 -0.370 0.000 2.380 537 V HA -0.279 3.842 4.120 0.001 0.000 0.251 537 V C 1.744 177.694 176.094 -0.240 0.000 1.063 537 V CA 2.035 64.169 62.300 -0.278 0.000 1.055 537 V CB -0.740 30.952 31.823 -0.219 0.000 0.657 537 V HN 0.711 nan 8.190 nan 0.000 0.455 538 A N -0.196 122.482 122.820 -0.236 0.000 2.238 538 A HA 0.333 4.653 4.320 0.001 0.000 0.208 538 A C 1.425 178.903 177.584 -0.177 0.000 1.177 538 A CA 0.883 52.811 52.037 -0.182 0.000 0.804 538 A CB -0.335 18.567 19.000 -0.164 0.000 0.823 538 A HN 0.644 nan 8.150 nan 0.000 0.482 539 S N -0.650 114.917 115.700 -0.221 0.000 2.704 539 S HA 0.420 4.891 4.470 0.001 0.000 0.305 539 S C 0.749 175.205 174.600 -0.241 0.000 1.107 539 S CA 0.035 58.113 58.200 -0.203 0.000 0.993 539 S CB 1.023 64.103 63.200 -0.200 0.000 1.110 539 S HN 0.405 nan 8.310 nan 0.000 0.534 540 E N 1.684 121.768 120.200 -0.193 0.000 2.526 540 E HA 0.184 4.534 4.350 0.001 0.000 0.208 540 E C -0.293 176.192 176.600 -0.191 0.000 0.997 540 E CA 0.063 56.351 56.400 -0.186 0.000 0.961 540 E CB -0.032 29.614 29.700 -0.090 0.000 1.030 540 E HN 0.618 nan 8.360 nan 0.000 0.483 541 I N 1.847 122.308 120.570 -0.182 0.000 2.312 541 I HA 0.273 4.444 4.170 0.001 0.000 0.290 541 I C -0.497 175.554 176.117 -0.110 0.000 1.008 541 I CA -0.912 60.339 61.300 -0.081 0.000 1.226 541 I CB 0.415 38.401 38.000 -0.024 0.000 1.371 541 I HN -0.087 nan 8.210 nan 0.000 0.468 542 W N 6.659 127.963 121.300 0.007 0.000 2.261 542 W HA 0.378 5.039 4.660 0.001 0.000 0.323 542 W C 0.266 176.804 176.519 0.031 0.000 1.243 542 W CA -0.357 56.996 57.345 0.014 0.000 1.210 542 W CB 0.579 30.035 29.460 -0.006 0.000 1.149 542 W HN 0.261 nan 8.180 nan 0.000 0.562 543 K N 2.972 123.544 120.400 0.286 0.000 2.208 543 K HA 0.554 4.874 4.320 0.001 0.000 0.247 543 K C -0.732 175.986 176.600 0.197 0.000 0.953 543 K CA -1.069 55.334 56.287 0.193 0.000 0.837 543 K CB 1.831 34.413 32.500 0.137 0.000 1.131 543 K HN 0.150 nan 8.250 nan 0.000 0.431 544 I N 2.367 123.024 120.570 0.145 0.000 2.441 544 I HA 0.326 4.496 4.170 0.001 0.000 0.295 544 I C -0.452 175.731 176.117 0.110 0.000 0.994 544 I CA -0.891 60.487 61.300 0.131 0.000 1.144 544 I CB 1.628 39.695 38.000 0.113 0.000 1.314 544 I HN 0.251 nan 8.210 nan 0.000 0.445 545 V N 6.747 126.730 119.914 0.116 0.000 2.443 545 V HA 0.429 4.550 4.120 0.001 0.000 0.293 545 V C 0.104 176.271 176.094 0.122 0.000 1.021 545 V CA -0.849 61.513 62.300 0.103 0.000 0.848 545 V CB 1.839 33.721 31.823 0.098 0.000 0.998 545 V HN 0.636 nan 8.190 nan 0.000 0.424 546 R N 2.632 123.192 120.500 0.100 0.000 2.265 546 R HA 0.484 4.825 4.340 0.001 0.000 0.314 546 R C 0.733 177.106 176.300 0.123 0.000 1.053 546 R CA -0.164 56.004 56.100 0.114 0.000 0.931 546 R CB 1.418 31.701 30.300 -0.028 0.000 1.024 546 R HN 0.895 nan 8.270 nan 0.000 0.457 547 S N 1.276 117.104 115.700 0.214 0.000 2.587 547 S HA -0.076 4.395 4.470 0.001 0.000 0.260 547 S C 0.071 174.763 174.600 0.153 0.000 1.353 547 S CA -0.417 57.918 58.200 0.224 0.000 0.995 547 S CB 0.584 63.998 63.200 0.357 0.000 0.912 547 S HN 0.744 nan 8.310 nan 0.000 0.568 548 H N 0.621 119.734 119.070 0.071 0.000 2.872 548 H HA 0.499 5.056 4.556 0.001 0.000 0.273 548 H C 1.208 176.553 175.328 0.029 0.000 1.205 548 H CA 1.058 57.120 56.048 0.024 0.000 1.342 548 H CB -0.657 29.111 29.762 0.009 0.000 1.469 548 H HN 1.172 nan 8.280 nan 0.000 0.487 549 G N 2.291 110.995 108.800 -0.160 0.000 2.566 549 G HA2 -0.342 3.619 3.960 0.001 0.000 0.280 549 G HA3 -0.342 3.619 3.960 0.001 0.000 0.280 549 G C 0.849 175.789 174.900 0.066 0.000 1.225 549 G CA 0.373 45.404 45.100 -0.116 0.000 0.966 549 G HN 1.153 nan 8.290 nan 0.000 0.560 550 V N -1.496 118.467 119.914 0.081 0.000 3.499 550 V HA 0.385 4.506 4.120 0.001 0.000 0.308 550 V C 0.948 177.175 176.094 0.222 0.000 1.319 550 V CA 1.223 63.633 62.300 0.183 0.000 1.194 550 V CB -0.428 31.453 31.823 0.096 0.000 1.072 550 V HN 0.583 nan 8.190 nan 0.000 0.426 551 Q N 1.943 121.836 119.800 0.156 0.000 2.300 551 Q HA 0.133 4.473 4.340 0.001 0.000 0.280 551 Q C 1.084 177.014 176.000 -0.118 0.000 1.033 551 Q CA 0.795 56.615 55.803 0.029 0.000 0.903 551 Q CB 0.989 29.746 28.738 0.033 0.000 1.195 551 Q HN 0.729 nan 8.270 nan 0.000 0.386 552 T N 0.078 114.396 114.554 -0.393 0.000 3.393 552 T HA 0.322 4.672 4.350 0.001 0.000 0.248 552 T C 0.263 174.215 174.700 -1.247 0.000 0.992 552 T CA -0.297 61.131 62.100 -1.120 0.000 0.929 552 T CB -0.616 67.668 68.868 -0.972 0.000 1.065 552 T HN 0.575 nan 8.240 nan 0.000 0.597 553 M N -0.712 118.547 119.600 -0.567 0.000 2.322 553 M HA 0.774 5.254 4.480 0.001 0.000 0.286 553 M C -2.178 174.088 176.300 -0.056 0.000 1.111 553 M CA -1.113 54.002 55.300 -0.309 0.000 0.941 553 M CB 2.456 34.917 32.600 -0.231 0.000 1.671 553 M HN -0.183 nan 8.290 nan 0.000 0.470 554 V N 2.971 122.916 119.914 0.052 0.000 2.656 554 V HA 0.576 4.697 4.120 0.001 0.000 0.307 554 V C -0.470 175.647 176.094 0.038 0.000 1.051 554 V CA -0.788 61.568 62.300 0.092 0.000 0.893 554 V CB 2.175 34.105 31.823 0.178 0.000 0.999 554 V HN 0.780 nan 8.190 nan 0.000 0.426 555 V N 5.799 125.726 119.914 0.021 0.000 2.383 555 V HA 0.405 4.525 4.120 0.001 0.000 0.275 555 V C -0.041 176.053 176.094 0.001 0.000 1.036 555 V CA -0.401 61.894 62.300 -0.008 0.000 0.889 555 V CB 1.345 33.158 31.823 -0.017 0.000 0.985 555 V HN 0.607 nan 8.190 nan 0.000 0.459 556 L N 5.880 127.090 121.223 -0.022 0.000 2.276 556 L HA 0.499 4.840 4.340 0.001 0.000 0.286 556 L C 0.314 177.167 176.870 -0.029 0.000 1.061 556 L CA -0.123 54.707 54.840 -0.018 0.000 0.807 556 L CB 0.547 42.589 42.059 -0.029 0.000 1.177 556 L HN 0.624 nan 8.230 nan 0.000 0.429 557 N N 2.195 120.888 118.700 -0.013 0.000 2.483 557 N HA 0.299 5.040 4.740 0.001 0.000 0.285 557 N C -0.069 175.437 175.510 -0.007 0.000 1.210 557 N CA -0.662 52.382 53.050 -0.009 0.000 0.931 557 N CB 1.533 40.022 38.487 0.003 0.000 1.220 557 N HN 0.599 nan 8.380 nan 0.000 0.542 558 N N -0.732 117.970 118.700 0.004 0.000 2.741 558 N HA -0.176 4.565 4.740 0.001 0.000 0.250 558 N C -0.772 174.755 175.510 0.028 0.000 1.115 558 N CA 0.111 53.172 53.050 0.019 0.000 0.724 558 N CB -1.370 37.131 38.487 0.024 0.000 1.090 558 N HN 0.372 nan 8.380 nan 0.000 0.558 559 L N 0.277 121.505 121.223 0.009 0.000 2.453 559 L HA 0.280 4.621 4.340 0.001 0.000 0.261 559 L C 1.047 178.008 176.870 0.151 0.000 1.179 559 L CA -0.240 54.622 54.840 0.037 0.000 0.813 559 L CB 0.394 42.367 42.059 -0.143 0.000 1.110 559 L HN 0.058 nan 8.230 nan 0.000 0.466 560 E N 1.582 121.952 120.200 0.283 0.000 2.283 560 E HA 0.291 4.641 4.350 0.001 0.000 0.278 560 E C -2.278 174.425 176.600 0.171 0.000 1.027 560 E CA -1.866 54.639 56.400 0.174 0.000 0.843 560 E CB 1.142 30.910 29.700 0.113 0.000 1.062 560 E HN 0.248 nan 8.360 nan 0.000 0.401 561 P HA -0.015 nan 4.420 nan 0.000 0.269 561 P C 0.072 177.408 177.300 0.060 0.000 1.215 561 P CA 0.118 63.268 63.100 0.083 0.000 0.780 561 P CB 0.314 32.043 31.700 0.047 0.000 0.898 562 N N -0.613 118.124 118.700 0.061 0.000 2.727 562 N HA -0.158 4.583 4.740 0.001 0.000 0.249 562 N C -1.190 174.311 175.510 -0.014 0.000 1.048 562 N CA 1.107 54.173 53.050 0.026 0.000 0.714 562 N CB -1.434 37.056 38.487 0.005 0.000 0.959 562 N HN 0.329 nan 8.380 nan 0.000 0.544 563 T N 0.333 114.882 114.554 -0.008 0.000 2.824 563 T HA 0.394 4.745 4.350 0.001 0.000 0.282 563 T C -0.114 174.425 174.700 -0.269 0.000 0.993 563 T CA -0.476 61.517 62.100 -0.178 0.000 0.967 563 T CB 1.495 70.204 68.868 -0.265 0.000 0.960 563 T HN 0.063 nan 8.240 nan 0.000 0.441 564 T N 3.652 117.992 114.554 -0.357 0.000 2.780 564 T HA 0.435 4.786 4.350 0.001 0.000 0.294 564 T C -0.876 173.472 174.700 -0.587 0.000 0.949 564 T CA -0.070 61.820 62.100 -0.349 0.000 1.074 564 T CB 0.001 68.732 68.868 -0.229 0.000 0.910 564 T HN 0.386 nan 8.240 nan 0.000 0.501 565 Y N 1.530 121.490 120.300 -0.567 0.000 2.485 565 Y HA 0.419 4.970 4.550 0.001 0.000 0.345 565 Y C 0.622 176.254 175.900 -0.447 0.000 0.998 565 Y CA -1.235 56.513 58.100 -0.587 0.000 1.059 565 Y CB 1.617 39.538 38.460 -0.899 0.000 1.234 565 Y HN 0.622 nan 8.280 nan 0.000 0.461 566 E N 3.605 123.761 120.200 -0.073 0.000 2.207 566 E HA 0.782 5.133 4.350 0.001 0.000 0.270 566 E C -1.163 175.583 176.600 0.244 0.000 0.927 566 E CA -0.980 55.452 56.400 0.054 0.000 0.799 566 E CB 2.669 32.384 29.700 0.025 0.000 1.172 566 E HN 0.623 nan 8.360 nan 0.000 0.404 567 I N -1.954 118.798 120.570 0.303 0.000 2.994 567 I HA 0.679 4.850 4.170 0.001 0.000 0.306 567 I C -1.185 175.047 176.117 0.192 0.000 1.195 567 I CA -1.385 60.110 61.300 0.325 0.000 1.001 567 I CB 2.444 40.626 38.000 0.303 0.000 1.244 567 I HN 0.730 nan 8.210 nan 0.000 0.437 568 R N 2.633 123.179 120.500 0.077 0.000 2.680 568 R HA 0.849 5.190 4.340 0.001 0.000 0.269 568 R C -2.169 174.149 176.300 0.030 0.000 1.026 568 R CA -0.967 55.125 56.100 -0.013 0.000 0.889 568 R CB 2.101 32.278 30.300 -0.204 0.000 1.241 568 R HN 0.472 nan 8.270 nan 0.000 0.463 569 V N 0.412 120.346 119.914 0.033 0.000 2.735 569 V HA 0.904 5.025 4.120 0.001 0.000 0.310 569 V C -0.617 175.465 176.094 -0.019 0.000 1.061 569 V CA -0.677 61.576 62.300 -0.080 0.000 0.913 569 V CB 1.745 33.265 31.823 -0.505 0.000 1.005 569 V HN 1.021 nan 8.190 nan 0.000 0.428 570 A N 2.599 125.384 122.820 -0.059 0.000 2.455 570 A HA 0.936 5.256 4.320 0.001 0.000 0.300 570 A C -0.340 177.172 177.584 -0.120 0.000 1.040 570 A CA -0.237 51.685 52.037 -0.191 0.000 0.697 570 A CB 1.649 20.307 19.000 -0.570 0.000 1.265 570 A HN 1.474 nan 8.150 nan 0.000 0.407 571 A N 1.147 123.875 122.820 -0.154 0.000 2.316 571 A HA 0.658 4.979 4.320 0.001 0.000 0.284 571 A C -0.312 177.029 177.584 -0.405 0.000 1.115 571 A CA -0.310 51.499 52.037 -0.379 0.000 0.812 571 A CB 0.448 19.234 19.000 -0.357 0.000 1.064 571 A HN 1.367 nan 8.150 nan 0.000 0.489 572 V N 3.624 123.212 119.914 -0.542 0.000 2.448 572 V HA 0.383 4.503 4.120 0.001 0.000 0.295 572 V C -0.187 175.684 176.094 -0.372 0.000 1.025 572 V CA -0.782 61.232 62.300 -0.478 0.000 0.859 572 V CB 1.084 32.501 31.823 -0.677 0.000 0.988 572 V HN 1.100 nan 8.190 nan 0.000 0.431 573 N N 3.478 122.014 118.700 -0.274 0.000 2.813 573 N HA 0.473 5.214 4.740 0.001 0.000 0.320 573 N C 1.244 176.628 175.510 -0.209 0.000 1.315 573 N CA -0.110 52.820 53.050 -0.200 0.000 0.871 573 N CB 0.882 39.260 38.487 -0.182 0.000 1.241 573 N HN 0.431 nan 8.380 nan 0.000 0.602 574 G N -0.656 108.043 108.800 -0.168 0.000 2.448 574 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 574 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 574 G C 1.192 175.823 174.900 -0.449 0.000 1.127 574 G CA 0.799 45.824 45.100 -0.126 0.000 0.766 574 G HN 0.673 nan 8.290 nan 0.000 0.552 575 K N -0.276 119.606 120.400 -0.862 0.000 2.116 575 K HA 0.274 4.595 4.320 0.001 0.000 0.203 575 K C 1.220 177.450 176.600 -0.616 0.000 1.052 575 K CA 1.023 56.549 56.287 -1.269 0.000 0.952 575 K CB -0.018 31.778 32.500 -1.174 0.000 0.729 575 K HN 0.398 nan 8.250 nan 0.000 0.446 576 G N -0.330 108.226 108.800 -0.407 0.000 2.367 576 G HA2 -0.053 3.907 3.960 0.001 0.000 0.272 576 G HA3 -0.053 3.907 3.960 0.001 0.000 0.272 576 G C -1.830 172.917 174.900 -0.255 0.000 1.271 576 G CA -0.761 44.175 45.100 -0.274 0.000 0.893 576 G HN 0.183 nan 8.290 nan 0.000 0.485 577 Q N 0.249 119.912 119.800 -0.229 0.000 2.267 577 Q HA 0.532 4.872 4.340 0.001 0.000 0.255 577 Q C 0.821 176.652 176.000 -0.282 0.000 0.923 577 Q CA 0.137 55.781 55.803 -0.264 0.000 0.925 577 Q CB 0.865 29.452 28.738 -0.252 0.000 1.195 577 Q HN 0.911 nan 8.270 nan 0.000 0.417 578 G N 2.814 111.435 108.800 -0.299 0.000 2.535 578 G HA2 0.085 4.046 3.960 0.001 0.000 0.282 578 G HA3 0.085 4.046 3.960 0.001 0.000 0.282 578 G C -0.555 174.158 174.900 -0.312 0.000 1.350 578 G CA -0.574 44.372 45.100 -0.258 0.000 1.039 578 G HN 0.724 nan 8.290 nan 0.000 0.509 579 D N -0.665 119.607 120.400 -0.212 0.000 2.372 579 D HA 0.190 4.831 4.640 0.001 0.000 0.243 579 D C -0.442 175.746 176.300 -0.187 0.000 1.121 579 D CA 0.459 54.354 54.000 -0.175 0.000 0.898 579 D CB 0.773 41.530 40.800 -0.072 0.000 1.202 579 D HN 0.131 nan 8.370 nan 0.000 0.428 580 Y N 0.609 120.863 120.300 -0.077 0.000 2.336 580 Y HA 0.071 4.622 4.550 0.001 0.000 0.331 580 Y C 1.549 177.417 175.900 -0.054 0.000 1.211 580 Y CA -0.453 57.593 58.100 -0.090 0.000 1.346 580 Y CB 0.664 39.048 38.460 -0.127 0.000 1.271 580 Y HN 0.218 nan 8.280 nan 0.000 0.538 581 S N 1.678 117.461 115.700 0.139 0.000 2.617 581 S HA 0.257 4.727 4.470 0.001 0.000 0.259 581 S C -0.216 174.433 174.600 0.081 0.000 1.301 581 S CA -1.081 57.173 58.200 0.090 0.000 0.984 581 S CB 0.560 63.790 63.200 0.050 0.000 0.954 581 S HN 0.463 nan 8.310 nan 0.000 0.572 582 K N 0.511 120.955 120.400 0.074 0.000 2.469 582 K HA 0.248 4.568 4.320 0.001 0.000 0.274 582 K C -0.051 176.586 176.600 0.062 0.000 0.983 582 K CA 0.187 56.511 56.287 0.062 0.000 0.974 582 K CB -0.216 32.323 32.500 0.065 0.000 0.913 582 K HN 0.559 nan 8.250 nan 0.000 0.493 583 I N 2.181 122.786 120.570 0.059 0.000 2.813 583 I HA -0.047 4.124 4.170 0.001 0.000 0.287 583 I C 0.466 176.643 176.117 0.101 0.000 1.196 583 I CA 0.352 61.704 61.300 0.086 0.000 1.421 583 I CB 0.696 38.761 38.000 0.108 0.000 1.365 583 I HN 0.539 nan 8.210 nan 0.000 0.591 584 E N 6.057 126.336 120.200 0.133 0.000 2.272 584 E HA 0.578 4.928 4.350 0.001 0.000 0.269 584 E C -1.363 175.346 176.600 0.182 0.000 0.877 584 E CA -0.507 55.983 56.400 0.149 0.000 0.755 584 E CB 1.453 31.250 29.700 0.162 0.000 1.192 584 E HN 0.363 nan 8.360 nan 0.000 0.422 585 I N 5.159 125.825 120.570 0.160 0.000 2.493 585 I HA 0.586 4.757 4.170 0.001 0.000 0.298 585 I C -0.640 175.611 176.117 0.223 0.000 0.998 585 I CA -1.066 60.305 61.300 0.119 0.000 1.137 585 I CB 0.940 38.967 38.000 0.045 0.000 1.310 585 I HN 0.558 nan 8.210 nan 0.000 0.445 586 F N 3.018 123.024 119.950 0.093 0.000 2.711 586 F HA 0.600 5.128 4.527 0.001 0.000 0.313 586 F C -1.347 174.523 175.800 0.117 0.000 1.141 586 F CA -0.860 57.193 58.000 0.088 0.000 0.941 586 F CB 1.719 40.768 39.000 0.082 0.000 1.349 586 F HN 0.426 nan 8.300 nan 0.000 0.464 587 Q N 2.040 122.017 119.800 0.296 0.000 2.304 587 Q HA 0.452 4.793 4.340 0.001 0.000 0.270 587 Q C -1.066 175.122 176.000 0.314 0.000 1.035 587 Q CA -0.821 55.083 55.803 0.167 0.000 0.781 587 Q CB 2.292 31.070 28.738 0.067 0.000 1.261 587 Q HN 0.989 nan 8.270 nan 0.000 0.444 588 T N 0.807 115.554 114.554 0.322 0.000 2.898 588 T HA 0.330 4.681 4.350 0.001 0.000 0.301 588 T C 0.753 175.547 174.700 0.156 0.000 1.049 588 T CA -0.627 61.643 62.100 0.283 0.000 1.095 588 T CB 0.434 69.478 68.868 0.294 0.000 0.976 588 T HN 0.523 nan 8.240 nan 0.000 0.539 589 L N 2.506 123.798 121.223 0.116 0.000 2.482 589 L HA 0.275 4.616 4.340 0.001 0.000 0.273 589 L C -1.961 174.944 176.870 0.058 0.000 1.228 589 L CA -1.887 52.996 54.840 0.072 0.000 0.827 589 L CB -0.250 41.841 42.059 0.053 0.000 1.099 589 L HN 0.506 nan 8.230 nan 0.000 0.494 590 P HA 0.163 nan 4.420 nan 0.000 0.279 590 P C -0.692 176.618 177.300 0.018 0.000 1.252 590 P CA -0.547 62.567 63.100 0.024 0.000 0.811 590 P CB 0.783 32.491 31.700 0.014 0.000 1.035 591 V N 2.539 122.459 119.914 0.010 0.000 2.763 591 V HA 0.141 4.262 4.120 0.001 0.000 0.306 591 V C 1.082 177.173 176.094 -0.005 0.000 1.059 591 V CA 0.617 62.918 62.300 0.001 0.000 1.138 591 V CB -0.610 31.210 31.823 -0.006 0.000 0.940 591 V HN 0.691 nan 8.190 nan 0.000 0.489 592 R N 2.932 123.428 120.500 -0.008 0.000 2.947 592 R HA 0.640 4.981 4.340 0.001 0.000 0.253 592 R C -0.531 175.757 176.300 -0.021 0.000 1.208 592 R CA -1.042 55.051 56.100 -0.011 0.000 1.012 592 R CB 0.931 31.230 30.300 -0.001 0.000 1.267 592 R HN 0.571 nan 8.270 nan 0.000 0.473 593 E N 0.712 120.900 120.200 -0.021 0.000 2.409 593 E HA 0.203 4.553 4.350 0.001 0.000 0.257 593 E C -2.221 174.371 176.600 -0.014 0.000 1.150 593 E CA -1.706 54.677 56.400 -0.027 0.000 0.942 593 E CB -0.082 29.609 29.700 -0.015 0.000 0.979 593 E HN 0.335 nan 8.360 nan 0.000 0.447 594 P HA 0.079 nan 4.420 nan 0.000 0.272 594 P C -0.568 176.742 177.300 0.016 0.000 1.223 594 P CA -0.209 62.887 63.100 -0.007 0.000 0.784 594 P CB 0.565 32.250 31.700 -0.026 0.000 0.923 595 S N 2.629 118.343 115.700 0.023 0.000 2.593 595 S HA 0.237 4.707 4.470 0.001 0.000 0.269 595 S C -2.153 172.475 174.600 0.046 0.000 1.334 595 S CA -0.808 57.412 58.200 0.032 0.000 1.015 595 S CB -0.921 62.298 63.200 0.031 0.000 0.912 595 S HN 0.384 nan 8.310 nan 0.000 0.541 596 P HA 0.151 nan 4.420 nan 0.000 0.262 596 P C -2.403 174.935 177.300 0.063 0.000 1.182 596 P CA -0.729 62.403 63.100 0.053 0.000 0.761 596 P CB -0.515 31.210 31.700 0.043 0.000 0.795 597 P HA 0.091 nan 4.420 nan 0.000 0.270 597 P C -0.409 176.901 177.300 0.015 0.000 1.223 597 P CA 0.022 63.176 63.100 0.090 0.000 0.785 597 P CB 0.568 32.345 31.700 0.129 0.000 0.923 598 S N 1.245 116.932 115.700 -0.022 0.000 2.552 598 S HA 0.758 5.229 4.470 0.001 0.000 0.314 598 S C -0.588 173.918 174.600 -0.156 0.000 1.099 598 S CA -0.697 57.462 58.200 -0.067 0.000 1.070 598 S CB -0.514 62.679 63.200 -0.013 0.000 0.998 598 S HN 0.364 nan 8.310 nan 0.000 0.474 599 I N 1.699 122.087 120.570 -0.303 0.000 2.865 599 I HA 0.719 4.890 4.170 0.001 0.000 0.302 599 I C -1.080 174.591 176.117 -0.744 0.000 1.140 599 I CA -0.836 60.201 61.300 -0.437 0.000 1.021 599 I CB 2.239 39.935 38.000 -0.506 0.000 1.233 599 I HN 0.564 nan 8.210 nan 0.000 0.427 600 H N 1.536 120.409 119.070 -0.327 0.000 2.990 600 H HA 0.778 5.335 4.556 0.001 0.000 0.343 600 H C -0.755 174.436 175.328 -0.228 0.000 1.270 600 H CA -0.560 55.354 56.048 -0.223 0.000 1.118 600 H CB 2.380 32.139 29.762 -0.005 0.000 1.861 600 H HN 1.029 nan 8.280 nan 0.000 0.544 601 G N -0.429 108.449 108.800 0.130 0.000 2.798 601 G HA2 0.558 4.519 3.960 0.001 0.000 0.286 601 G HA3 0.558 4.519 3.960 0.001 0.000 0.286 601 G C -1.523 173.219 174.900 -0.263 0.000 1.389 601 G CA -0.736 44.263 45.100 -0.169 0.000 0.894 601 G HN 0.626 nan 8.290 nan 0.000 0.488 602 Q N -0.990 118.278 119.800 -0.886 0.000 2.575 602 Q HA 0.516 4.857 4.340 0.001 0.000 0.290 602 Q C -3.097 172.402 176.000 -0.835 0.000 0.963 602 Q CA -1.788 53.694 55.803 -0.534 0.000 0.783 602 Q CB 2.876 31.447 28.738 -0.278 0.000 1.467 602 Q HN 0.397 nan 8.270 nan 0.000 0.402 603 P HA -0.005 nan 4.420 nan 0.000 0.268 603 P C -0.811 176.404 177.300 -0.142 0.000 1.204 603 P CA 0.236 63.330 63.100 -0.011 0.000 0.768 603 P CB 1.172 32.966 31.700 0.155 0.000 0.842 604 S N 2.172 117.799 115.700 -0.122 0.000 2.647 604 S HA 0.379 4.850 4.470 0.001 0.000 0.300 604 S C -0.270 174.296 174.600 -0.057 0.000 1.129 604 S CA -0.481 57.644 58.200 -0.126 0.000 1.029 604 S CB 0.445 63.520 63.200 -0.208 0.000 1.007 604 S HN 0.316 nan 8.310 nan 0.000 0.484 605 S N 3.391 119.082 115.700 -0.015 0.000 2.568 605 S HA 0.354 4.825 4.470 0.001 0.000 0.282 605 S C 1.363 175.955 174.600 -0.014 0.000 1.338 605 S CA -0.038 58.180 58.200 0.030 0.000 1.045 605 S CB 1.075 64.317 63.200 0.069 0.000 0.873 605 S HN 0.908 nan 8.310 nan 0.000 0.516 606 G N 1.692 110.491 108.800 -0.003 0.000 2.726 606 G HA2 0.059 4.019 3.960 0.001 0.000 0.221 606 G HA3 0.059 4.019 3.960 0.001 0.000 0.221 606 G C -0.012 174.812 174.900 -0.126 0.000 1.327 606 G CA -0.300 44.839 45.100 0.065 0.000 0.884 606 G HN 0.589 nan 8.290 nan 0.000 0.581 607 K N 1.831 122.098 120.400 -0.222 0.000 3.006 607 K HA 0.302 4.623 4.320 0.001 0.000 0.262 607 K C -0.568 175.876 176.600 -0.260 0.000 1.289 607 K CA -0.048 55.965 56.287 -0.458 0.000 1.245 607 K CB 0.188 32.462 32.500 -0.377 0.000 1.614 607 K HN 0.360 nan 8.250 nan 0.000 0.322 608 S N -0.279 115.306 115.700 -0.192 0.000 2.651 608 S HA 0.647 5.117 4.470 0.001 0.000 0.279 608 S C -1.159 173.440 174.600 -0.003 0.000 1.148 608 S CA -0.972 57.156 58.200 -0.120 0.000 0.837 608 S CB 1.404 64.511 63.200 -0.156 0.000 1.138 608 S HN 0.223 nan 8.310 nan 0.000 0.478 609 F N 1.219 121.025 119.950 -0.241 0.000 2.591 609 F HA 0.609 5.137 4.527 0.001 0.000 0.309 609 F C -1.286 174.312 175.800 -0.336 0.000 1.098 609 F CA -0.720 57.097 58.000 -0.303 0.000 0.937 609 F CB 1.979 40.685 39.000 -0.491 0.000 1.250 609 F HN 0.844 nan 8.300 nan 0.000 0.447 610 K N 6.479 126.392 120.400 -0.812 0.000 2.339 610 K HA 0.649 4.970 4.320 0.001 0.000 0.264 610 K C -1.795 174.445 176.600 -0.600 0.000 0.986 610 K CA -0.612 55.330 56.287 -0.575 0.000 0.866 610 K CB 1.482 33.687 32.500 -0.491 0.000 1.103 610 K HN 0.653 nan 8.250 nan 0.000 0.441 611 L N 2.641 123.643 121.223 -0.367 0.000 2.292 611 L HA 0.274 4.615 4.340 0.001 0.000 0.284 611 L C -0.268 176.457 176.870 -0.242 0.000 1.065 611 L CA -0.689 53.959 54.840 -0.320 0.000 0.806 611 L CB 1.557 43.451 42.059 -0.276 0.000 1.175 611 L HN 0.708 nan 8.230 nan 0.000 0.431 612 S N 3.814 119.374 115.700 -0.232 0.000 2.475 612 S HA 0.578 5.048 4.470 0.001 0.000 0.298 612 S C -0.104 174.388 174.600 -0.179 0.000 1.119 612 S CA -0.564 57.544 58.200 -0.154 0.000 1.085 612 S CB 1.428 64.557 63.200 -0.118 0.000 1.028 612 S HN 0.350 nan 8.310 nan 0.000 0.489 613 I N 2.796 123.254 120.570 -0.186 0.000 2.325 613 I HA 0.189 4.360 4.170 0.001 0.000 0.291 613 I C 0.069 176.109 176.117 -0.128 0.000 1.019 613 I CA -0.252 60.911 61.300 -0.228 0.000 1.302 613 I CB 0.892 38.657 38.000 -0.391 0.000 1.401 613 I HN 0.439 nan 8.210 nan 0.000 0.485 614 T N 6.633 121.133 114.554 -0.090 0.000 2.891 614 T HA 0.171 4.522 4.350 0.001 0.000 0.315 614 T C 0.211 174.904 174.700 -0.013 0.000 1.054 614 T CA -0.740 61.341 62.100 -0.032 0.000 0.958 614 T CB -0.083 68.787 68.868 0.003 0.000 1.008 614 T HN 0.429 nan 8.240 nan 0.000 0.521 615 K N 3.063 123.462 120.400 -0.001 0.000 2.548 615 K HA -0.034 4.286 4.320 0.001 0.000 0.277 615 K C 0.310 176.935 176.600 0.042 0.000 1.001 615 K CA 0.467 56.775 56.287 0.035 0.000 1.102 615 K CB 0.253 32.774 32.500 0.034 0.000 0.848 615 K HN 0.449 nan 8.250 nan 0.000 0.487 616 Q N 1.045 120.884 119.800 0.065 0.000 2.633 616 Q HA 0.143 4.483 4.340 0.001 0.000 0.292 616 Q C -1.286 174.744 176.000 0.049 0.000 1.089 616 Q CA -0.678 55.158 55.803 0.054 0.000 0.811 616 Q CB 1.304 30.079 28.738 0.062 0.000 1.472 616 Q HN 0.477 nan 8.270 nan 0.000 0.464 617 D N 0.660 121.082 120.400 0.037 0.000 2.520 617 D HA -0.080 4.561 4.640 0.001 0.000 0.243 617 D C 0.140 176.453 176.300 0.022 0.000 1.160 617 D CA 0.515 54.531 54.000 0.027 0.000 0.877 617 D CB 0.833 41.647 40.800 0.022 0.000 1.150 617 D HN 0.524 nan 8.370 nan 0.000 0.494 618 D N 2.836 123.245 120.400 0.014 0.000 2.117 618 D HA -0.078 4.563 4.640 0.001 0.000 0.198 618 D C 1.491 177.787 176.300 -0.008 0.000 0.982 618 D CA 1.926 55.926 54.000 0.001 0.000 0.828 618 D CB -0.149 40.651 40.800 -0.001 0.000 0.967 618 D HN 0.734 nan 8.370 nan 0.000 0.464 619 G N -1.751 107.049 108.800 -0.001 0.000 2.175 619 G HA2 -0.149 3.812 3.960 0.001 0.000 0.244 619 G HA3 -0.149 3.812 3.960 0.001 0.000 0.244 619 G C 1.119 176.016 174.900 -0.006 0.000 0.982 619 G CA 0.556 45.654 45.100 -0.003 0.000 0.641 619 G HN 1.213 nan 8.290 nan 0.000 0.527 620 G N -1.664 107.133 108.800 -0.006 0.000 2.201 620 G HA2 0.372 4.332 3.960 0.001 0.000 0.212 620 G HA3 0.372 4.332 3.960 0.001 0.000 0.212 620 G C 0.494 175.386 174.900 -0.013 0.000 0.994 620 G CA 1.108 46.205 45.100 -0.005 0.000 0.644 620 G HN 2.387 nan 8.290 nan 0.000 0.508 621 A N 0.133 122.939 122.820 -0.023 0.000 2.449 621 A HA 0.876 5.196 4.320 0.001 0.000 0.302 621 A C -2.991 174.569 177.584 -0.041 0.000 1.048 621 A CA -1.468 50.549 52.037 -0.033 0.000 0.708 621 A CB 1.766 20.741 19.000 -0.042 0.000 1.274 621 A HN 0.045 nan 8.150 nan 0.000 0.410 622 P HA 0.169 nan 4.420 nan 0.000 0.265 622 P C -0.520 176.736 177.300 -0.073 0.000 1.193 622 P CA 0.364 63.437 63.100 -0.045 0.000 0.765 622 P CB 0.173 31.850 31.700 -0.038 0.000 0.823 623 I N 4.227 124.744 120.570 -0.088 0.000 2.533 623 I HA -0.013 4.158 4.170 0.001 0.000 0.284 623 I C 1.459 177.486 176.117 -0.149 0.000 1.109 623 I CA 0.231 61.433 61.300 -0.163 0.000 1.412 623 I CB 0.236 38.095 38.000 -0.236 0.000 1.396 623 I HN 0.280 nan 8.210 nan 0.000 0.543 624 L N 3.427 124.554 121.223 -0.160 0.000 3.016 624 L HA 0.546 4.886 4.340 0.001 0.000 0.267 624 L C 0.018 176.828 176.870 -0.100 0.000 1.182 624 L CA 0.245 55.023 54.840 -0.104 0.000 0.997 624 L CB -0.145 41.869 42.059 -0.075 0.000 1.354 624 L HN 0.701 nan 8.230 nan 0.000 0.569 625 E N 0.479 120.567 120.200 -0.185 0.000 2.677 625 E HA 0.345 4.696 4.350 0.001 0.000 0.330 625 E C -2.046 174.428 176.600 -0.209 0.000 0.933 625 E CA -0.427 55.911 56.400 -0.103 0.000 0.797 625 E CB 1.471 31.169 29.700 -0.004 0.000 1.326 625 E HN 0.130 nan 8.360 nan 0.000 0.404 626 Y N 3.603 123.920 120.300 0.029 0.000 2.330 626 Y HA 0.467 5.017 4.550 0.001 0.000 0.336 626 Y C 0.283 176.190 175.900 0.011 0.000 1.036 626 Y CA -0.537 57.574 58.100 0.019 0.000 1.125 626 Y CB 1.282 39.737 38.460 -0.008 0.000 1.194 626 Y HN 0.389 nan 8.280 nan 0.000 0.469 627 I N 4.565 125.216 120.570 0.135 0.000 2.371 627 I HA 0.266 4.436 4.170 0.001 0.000 0.282 627 I C -0.978 175.164 176.117 0.042 0.000 1.031 627 I CA -0.742 60.583 61.300 0.041 0.000 1.180 627 I CB 0.831 38.776 38.000 -0.093 0.000 1.336 627 I HN 0.233 nan 8.210 nan 0.000 0.467 628 V N 7.153 127.114 119.914 0.078 0.000 2.348 628 V HA 0.277 4.398 4.120 0.001 0.000 0.270 628 V C 0.223 176.424 176.094 0.178 0.000 1.037 628 V CA -0.495 61.870 62.300 0.110 0.000 0.872 628 V CB 0.961 32.844 31.823 0.102 0.000 1.002 628 V HN 0.621 nan 8.190 nan 0.000 0.464 629 K N 5.537 126.010 120.400 0.122 0.000 2.221 629 K HA 0.696 5.017 4.320 0.001 0.000 0.258 629 K C -1.222 175.604 176.600 0.377 0.000 0.944 629 K CA -0.638 55.713 56.287 0.106 0.000 0.823 629 K CB 2.117 34.448 32.500 -0.282 0.000 1.113 629 K HN 0.750 nan 8.250 nan 0.000 0.431 630 Y N -0.231 120.337 120.300 0.446 0.000 2.544 630 Y HA 0.598 5.149 4.550 0.001 0.000 0.342 630 Y C -0.701 175.495 175.900 0.494 0.000 1.062 630 Y CA -1.331 57.114 58.100 0.575 0.000 1.023 630 Y CB 1.441 40.098 38.460 0.328 0.000 1.308 630 Y HN 0.673 nan 8.280 nan 0.000 0.457 631 R N 1.183 121.808 120.500 0.208 0.000 3.015 631 R HA 0.835 5.176 4.340 0.001 0.000 0.258 631 R C -0.601 175.709 176.300 0.015 0.000 1.172 631 R CA -0.618 55.379 56.100 -0.171 0.000 1.003 631 R CB 1.186 30.964 30.300 -0.869 0.000 1.326 631 R HN 1.310 nan 8.270 nan 0.000 0.449 639 W N 1.968 123.233 121.300 -0.059 0.000 2.367 639 W HA 0.704 5.364 4.660 0.001 0.000 0.369 639 W C -0.343 176.087 176.519 -0.149 0.000 1.276 639 W CA -0.512 56.776 57.345 -0.095 0.000 1.415 639 W CB 1.066 30.489 29.460 -0.062 0.000 1.306 639 W HN 0.584 nan 8.180 nan 0.000 0.669 640 L N 0.997 122.283 121.223 0.105 0.000 2.422 640 L HA 0.359 4.700 4.340 0.001 0.000 0.264 640 L C -0.103 176.721 176.870 -0.077 0.000 0.984 640 L CA -0.880 53.897 54.840 -0.105 0.000 0.819 640 L CB 2.405 44.238 42.059 -0.377 0.000 1.330 640 L HN 0.287 nan 8.230 nan 0.000 0.410 641 E N 1.629 121.818 120.200 -0.019 0.000 2.254 641 E HA 0.659 5.010 4.350 0.001 0.000 0.258 641 E C -0.989 175.672 176.600 0.101 0.000 1.033 641 E CA -1.033 55.382 56.400 0.026 0.000 0.893 641 E CB 2.393 32.089 29.700 -0.007 0.000 1.204 641 E HN 0.328 nan 8.360 nan 0.000 0.425 642 K N 0.949 121.414 120.400 0.109 0.000 2.609 642 K HA 0.160 4.481 4.320 0.001 0.000 0.261 642 K C -1.907 174.747 176.600 0.089 0.000 0.945 642 K CA -0.481 55.881 56.287 0.124 0.000 0.898 642 K CB 1.009 33.632 32.500 0.205 0.000 1.349 642 K HN 0.322 nan 8.250 nan 0.000 0.420 643 K N 2.424 122.867 120.400 0.072 0.000 2.259 643 K HA 0.664 4.985 4.320 0.001 0.000 0.249 643 K C -1.246 175.396 176.600 0.070 0.000 0.942 643 K CA -1.079 55.250 56.287 0.070 0.000 0.816 643 K CB 2.542 35.077 32.500 0.057 0.000 1.155 643 K HN 0.259 nan 8.250 nan 0.000 0.428 644 V N 1.186 121.155 119.914 0.092 0.000 3.181 644 V HA 0.236 4.357 4.120 0.001 0.000 0.308 644 V C -1.323 174.837 176.094 0.109 0.000 1.214 644 V CA -0.819 61.528 62.300 0.078 0.000 1.053 644 V CB 2.528 34.382 31.823 0.051 0.000 1.069 644 V HN 0.659 nan 8.190 nan 0.000 0.441 645 Q N 1.078 120.924 119.800 0.076 0.000 2.260 645 Q HA 0.342 4.682 4.340 0.001 0.000 0.242 645 Q C 1.164 177.238 176.000 0.123 0.000 0.932 645 Q CA 0.411 56.253 55.803 0.065 0.000 0.891 645 Q CB 1.313 30.065 28.738 0.024 0.000 1.222 645 Q HN 1.003 nan 8.270 nan 0.000 0.453 646 G N 2.119 110.954 108.800 0.058 0.000 2.440 646 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 646 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 646 G C 0.945 175.928 174.900 0.138 0.000 1.154 646 G CA 1.167 46.306 45.100 0.065 0.000 0.767 646 G HN 0.877 nan 8.290 nan 0.000 0.552 647 N N -0.289 118.447 118.700 0.060 0.000 2.573 647 N HA -0.022 4.719 4.740 0.001 0.000 0.187 647 N C 0.657 176.175 175.510 0.013 0.000 1.107 647 N CA 0.221 53.290 53.050 0.033 0.000 0.918 647 N CB 0.043 38.533 38.487 0.005 0.000 0.966 647 N HN 0.059 nan 8.380 nan 0.000 0.448 648 K N 1.028 121.440 120.400 0.020 0.000 2.276 648 K HA -0.046 4.275 4.320 0.001 0.000 0.259 648 K C 0.199 176.719 176.600 -0.133 0.000 1.001 648 K CA 0.176 56.412 56.287 -0.085 0.000 0.927 648 K CB 1.162 33.604 32.500 -0.097 0.000 0.969 648 K HN 0.161 nan 8.250 nan 0.000 0.490 649 D N -0.544 119.711 120.400 -0.242 0.000 2.454 649 D HA -0.022 4.618 4.640 0.001 0.000 0.214 649 D C -0.368 175.846 176.300 -0.144 0.000 1.088 649 D CA 0.610 54.507 54.000 -0.171 0.000 0.855 649 D CB 0.442 41.182 40.800 -0.100 0.000 1.025 649 D HN 0.694 nan 8.370 nan 0.000 0.502 650 H N -2.542 116.436 119.070 -0.152 0.000 2.917 650 H HA 0.521 5.078 4.556 0.001 0.000 0.299 650 H C -1.532 173.696 175.328 -0.166 0.000 1.418 650 H CA -1.055 54.883 56.048 -0.183 0.000 1.138 650 H CB 0.334 29.995 29.762 -0.168 0.000 1.830 650 H HN -0.126 nan 8.280 nan 0.000 0.514 651 I N 1.195 121.805 120.570 0.067 0.000 2.607 651 I HA 0.357 4.527 4.170 0.001 0.000 0.290 651 I C -0.895 175.203 176.117 -0.032 0.000 1.129 651 I CA -0.704 60.599 61.300 0.005 0.000 1.042 651 I CB 2.245 40.198 38.000 -0.078 0.000 1.242 651 I HN 0.462 nan 8.210 nan 0.000 0.421 652 I N 6.614 127.167 120.570 -0.028 0.000 2.328 652 I HA 0.353 4.524 4.170 0.001 0.000 0.287 652 I C -0.385 175.646 176.117 -0.143 0.000 1.012 652 I CA -0.465 60.767 61.300 -0.113 0.000 1.195 652 I CB 0.903 38.844 38.000 -0.098 0.000 1.350 652 I HN 0.273 nan 8.210 nan 0.000 0.464 653 L N 6.769 127.862 121.223 -0.216 0.000 2.371 653 L HA 0.440 4.780 4.340 0.001 0.000 0.272 653 L C 0.172 176.913 176.870 -0.215 0.000 1.124 653 L CA -0.153 54.505 54.840 -0.303 0.000 0.816 653 L CB 0.604 42.323 42.059 -0.568 0.000 1.129 653 L HN 0.611 nan 8.230 nan 0.000 0.448 654 E N 0.654 120.750 120.200 -0.173 0.000 2.423 654 E HA 0.389 4.740 4.350 0.001 0.000 0.269 654 E C -1.125 175.386 176.600 -0.149 0.000 0.948 654 E CA -1.015 55.236 56.400 -0.248 0.000 0.802 654 E CB 1.421 30.872 29.700 -0.416 0.000 1.339 654 E HN 0.510 nan 8.360 nan 0.000 0.445 655 H N -0.122 118.935 119.070 -0.023 0.000 2.794 655 H HA -0.160 4.397 4.556 0.001 0.000 0.334 655 H C -0.873 174.453 175.328 -0.004 0.000 1.154 655 H CA 0.476 56.520 56.048 -0.006 0.000 1.129 655 H CB -1.961 27.818 29.762 0.029 0.000 1.600 655 H HN 0.340 nan 8.280 nan 0.000 0.410 656 L N 0.472 121.707 121.223 0.020 0.000 2.299 656 L HA 0.456 4.797 4.340 0.001 0.000 0.268 656 L C 0.674 177.557 176.870 0.022 0.000 1.012 656 L CA -1.219 53.649 54.840 0.048 0.000 0.816 656 L CB 1.031 43.059 42.059 -0.052 0.000 1.355 656 L HN 0.053 nan 8.230 nan 0.000 0.457 657 Q N -0.293 119.585 119.800 0.131 0.000 2.266 657 Q HA 0.284 4.625 4.340 0.001 0.000 0.261 657 Q C -1.258 174.744 176.000 0.003 0.000 0.985 657 Q CA -0.443 55.383 55.803 0.040 0.000 0.873 657 Q CB 1.392 30.178 28.738 0.081 0.000 1.306 657 Q HN 0.383 nan 8.270 nan 0.000 0.447 658 W N 0.836 122.194 121.300 0.097 0.000 2.137 658 W HA 0.056 4.716 4.660 0.001 0.000 0.344 658 W C 0.893 177.429 176.519 0.028 0.000 1.286 658 W CA 0.778 58.168 57.345 0.075 0.000 1.240 658 W CB 0.501 29.997 29.460 0.059 0.000 1.141 658 W HN 0.741 nan 8.180 nan 0.000 0.579 659 T N 0.224 114.964 114.554 0.311 0.000 6.387 659 T HA -0.308 4.043 4.350 0.001 0.000 0.290 659 T C -0.281 174.419 174.700 -0.001 0.000 1.901 659 T CA 0.986 63.167 62.100 0.135 0.000 3.035 659 T CB -1.639 67.294 68.868 0.108 0.000 1.917 659 T HN 0.374 nan 8.240 nan 0.000 1.121 660 M N 1.335 120.897 119.600 -0.063 0.000 2.478 660 M HA 0.652 5.132 4.480 0.001 0.000 0.327 660 M C 0.372 176.361 176.300 -0.519 0.000 1.187 660 M CA -0.676 54.445 55.300 -0.298 0.000 1.022 660 M CB 1.468 33.844 32.600 -0.373 0.000 1.629 660 M HN 0.181 nan 8.290 nan 0.000 0.461 661 G N 2.671 111.078 108.800 -0.654 0.000 2.388 661 G HA2 0.612 4.573 3.960 0.001 0.000 0.330 661 G HA3 0.612 4.573 3.960 0.001 0.000 0.330 661 G C -1.941 172.369 174.900 -0.983 0.000 1.142 661 G CA -0.235 44.440 45.100 -0.708 0.000 0.908 661 G HN 0.619 nan 8.290 nan 0.000 0.473 662 Y N -0.225 119.594 120.300 -0.801 0.000 2.509 662 Y HA 0.497 5.047 4.550 0.001 0.000 0.341 662 Y C 0.367 176.071 175.900 -0.327 0.000 1.038 662 Y CA -0.885 56.849 58.100 -0.610 0.000 1.089 662 Y CB 2.510 40.469 38.460 -0.834 0.000 1.241 662 Y HN 0.552 nan 8.280 nan 0.000 0.468 663 E N 1.651 121.905 120.200 0.090 0.000 2.166 663 E HA 0.714 5.065 4.350 0.001 0.000 0.275 663 E C -1.795 175.088 176.600 0.470 0.000 0.941 663 E CA -0.599 55.915 56.400 0.189 0.000 0.784 663 E CB 1.261 31.010 29.700 0.082 0.000 1.115 663 E HN 0.462 nan 8.360 nan 0.000 0.399 664 V N 3.903 124.099 119.914 0.471 0.000 2.841 664 V HA 0.339 4.459 4.120 0.001 0.000 0.310 664 V C -0.847 175.457 176.094 0.350 0.000 1.090 664 V CA -0.879 61.726 62.300 0.508 0.000 0.930 664 V CB 2.012 34.168 31.823 0.556 0.000 1.014 664 V HN 0.719 nan 8.190 nan 0.000 0.425 665 Q N 4.041 123.968 119.800 0.212 0.000 2.321 665 Q HA 0.654 4.994 4.340 0.001 0.000 0.270 665 Q C -1.541 174.480 176.000 0.035 0.000 1.032 665 Q CA -0.704 55.134 55.803 0.059 0.000 0.784 665 Q CB 2.917 31.578 28.738 -0.129 0.000 1.264 665 Q HN 0.560 nan 8.270 nan 0.000 0.448 666 I N 1.577 122.172 120.570 0.042 0.000 2.474 666 I HA 0.515 4.686 4.170 0.001 0.000 0.294 666 I C -0.127 176.018 176.117 0.047 0.000 1.005 666 I CA -0.559 60.770 61.300 0.047 0.000 1.113 666 I CB 1.684 39.709 38.000 0.042 0.000 1.289 666 I HN 0.500 nan 8.210 nan 0.000 0.436 667 T N 4.158 118.746 114.554 0.056 0.000 2.876 667 T HA 0.758 5.109 4.350 0.001 0.000 0.289 667 T C -0.202 174.567 174.700 0.113 0.000 1.014 667 T CA -0.548 61.581 62.100 0.048 0.000 0.986 667 T CB 2.324 71.146 68.868 -0.077 0.000 1.021 667 T HN 0.757 nan 8.240 nan 0.000 0.458 668 A N 1.625 124.493 122.820 0.080 0.000 2.340 668 A HA 0.938 5.258 4.320 0.001 0.000 0.331 668 A C -0.425 177.152 177.584 -0.012 0.000 1.140 668 A CA -0.797 51.178 52.037 -0.105 0.000 0.801 668 A CB 0.960 19.887 19.000 -0.122 0.000 1.234 668 A HN 1.108 nan 8.150 nan 0.000 0.469 669 A N 2.085 124.842 122.820 -0.105 0.000 2.386 669 A HA 0.784 5.105 4.320 0.001 0.000 0.311 669 A C -0.536 176.947 177.584 -0.168 0.000 1.068 669 A CA -0.640 51.344 52.037 -0.088 0.000 0.743 669 A CB 1.098 20.066 19.000 -0.053 0.000 1.258 669 A HN 1.265 nan 8.150 nan 0.000 0.429 670 N N -0.220 118.377 118.700 -0.172 0.000 2.761 670 N HA 0.311 5.051 4.740 0.001 0.000 0.283 670 N C 0.493 175.911 175.510 -0.155 0.000 1.377 670 N CA -0.623 52.342 53.050 -0.142 0.000 0.791 670 N CB 0.481 38.907 38.487 -0.103 0.000 1.540 670 N HN 0.587 nan 8.380 nan 0.000 0.539 671 R N -0.651 119.780 120.500 -0.114 0.000 2.316 671 R HA 0.014 4.355 4.340 0.001 0.000 0.232 671 R C 0.649 176.881 176.300 -0.113 0.000 1.137 671 R CA 1.243 57.280 56.100 -0.106 0.000 1.012 671 R CB -0.743 29.512 30.300 -0.074 0.000 0.859 671 R HN 0.534 nan 8.270 nan 0.000 0.474 672 L N -0.479 120.674 121.223 -0.117 0.000 2.463 672 L HA 0.322 4.663 4.340 0.001 0.000 0.219 672 L C 1.090 177.874 176.870 -0.144 0.000 1.088 672 L CA 0.455 55.232 54.840 -0.105 0.000 0.849 672 L CB 0.395 42.410 42.059 -0.072 0.000 1.012 672 L HN 0.569 nan 8.230 nan 0.000 0.468 673 G N -1.784 106.884 108.800 -0.220 0.000 2.302 673 G HA2 -0.018 3.943 3.960 0.001 0.000 0.264 673 G HA3 -0.018 3.943 3.960 0.001 0.000 0.264 673 G C -1.856 172.835 174.900 -0.348 0.000 1.335 673 G CA -0.841 44.056 45.100 -0.339 0.000 0.982 673 G HN -0.228 nan 8.290 nan 0.000 0.473 674 Y N 1.065 121.341 120.300 -0.040 0.000 2.419 674 Y HA 0.678 5.229 4.550 0.001 0.000 0.328 674 Y C 1.268 177.148 175.900 -0.034 0.000 1.162 674 Y CA -0.193 57.880 58.100 -0.044 0.000 1.174 674 Y CB 1.833 40.269 38.460 -0.040 0.000 1.228 674 Y HN 0.828 nan 8.280 nan 0.000 0.473 675 S N 0.751 116.546 115.700 0.158 0.000 2.645 675 S HA 0.286 4.757 4.470 0.001 0.000 0.266 675 S C -0.299 174.342 174.600 0.069 0.000 1.258 675 S CA -1.089 57.160 58.200 0.082 0.000 0.990 675 S CB 0.631 63.869 63.200 0.063 0.000 0.967 675 S HN 0.499 nan 8.310 nan 0.000 0.556 676 E N 1.754 121.980 120.200 0.043 0.000 2.392 676 E HA 0.294 4.644 4.350 0.001 0.000 0.264 676 E C -2.354 174.257 176.600 0.019 0.000 1.024 676 E CA -2.065 54.350 56.400 0.025 0.000 0.903 676 E CB -0.345 29.369 29.700 0.024 0.000 0.963 676 E HN 0.442 nan 8.360 nan 0.000 0.432 677 P HA 0.063 nan 4.420 nan 0.000 0.271 677 P C -0.487 176.823 177.300 0.016 0.000 1.218 677 P CA 0.061 63.153 63.100 -0.014 0.000 0.780 677 P CB 0.533 32.196 31.700 -0.062 0.000 0.901 678 T N 2.316 116.890 114.554 0.033 0.000 2.749 678 T HA 0.299 4.650 4.350 0.001 0.000 0.287 678 T C -0.072 174.680 174.700 0.087 0.000 0.970 678 T CA -0.382 61.750 62.100 0.053 0.000 0.980 678 T CB 0.337 69.232 68.868 0.044 0.000 0.924 678 T HN 0.004 nan 8.240 nan 0.000 0.456 679 V N 5.141 125.118 119.914 0.104 0.000 2.530 679 V HA 0.427 4.548 4.120 0.001 0.000 0.282 679 V C -0.603 175.624 176.094 0.221 0.000 1.048 679 V CA -0.501 61.890 62.300 0.151 0.000 0.997 679 V CB 0.352 32.249 31.823 0.124 0.000 0.987 679 V HN 0.842 nan 8.190 nan 0.000 0.477 680 Y N 4.123 124.489 120.300 0.110 0.000 2.479 680 Y HA 0.604 5.155 4.550 0.001 0.000 0.338 680 Y C -0.501 175.516 175.900 0.195 0.000 1.055 680 Y CA -0.707 57.464 58.100 0.119 0.000 1.023 680 Y CB 1.775 40.282 38.460 0.079 0.000 1.287 680 Y HN 0.800 nan 8.280 nan 0.000 0.447 681 E N 5.434 125.326 120.200 -0.513 0.000 2.343 681 E HA 0.673 5.024 4.350 0.001 0.000 0.270 681 E C -1.752 174.559 176.600 -0.482 0.000 0.895 681 E CA -1.021 55.175 56.400 -0.339 0.000 0.767 681 E CB 3.018 32.615 29.700 -0.172 0.000 1.248 681 E HN 0.496 nan 8.360 nan 0.000 0.440 682 F N -1.544 118.157 119.950 -0.415 0.000 2.686 682 F HA 0.706 5.234 4.527 0.001 0.000 0.311 682 F C -1.384 174.258 175.800 -0.262 0.000 1.128 682 F CA -1.005 56.770 58.000 -0.375 0.000 0.946 682 F CB 1.913 40.588 39.000 -0.541 0.000 1.336 682 F HN 0.272 nan 8.300 nan 0.000 0.457 683 S N 3.578 119.217 115.700 -0.102 0.000 2.498 683 S HA 0.489 4.960 4.470 0.001 0.000 0.317 683 S C -0.359 174.270 174.600 0.049 0.000 1.090 683 S CA -0.767 57.355 58.200 -0.130 0.000 1.089 683 S CB 1.137 64.300 63.200 -0.061 0.000 0.997 683 S HN 0.506 nan 8.310 nan 0.000 0.470 684 M N 3.880 123.502 119.600 0.037 0.000 2.248 684 M HA 0.270 4.750 4.480 0.001 0.000 0.337 684 M C -2.274 174.173 176.300 0.245 0.000 1.121 684 M CA -2.075 53.347 55.300 0.204 0.000 1.155 684 M CB -0.736 31.980 32.600 0.194 0.000 1.514 684 M HN 0.285 nan 8.290 nan 0.000 0.452 685 P HA 0.324 nan 4.420 nan 0.000 0.274 685 P C -2.522 175.037 177.300 0.432 0.000 1.256 685 P CA -1.028 62.284 63.100 0.353 0.000 0.795 685 P CB -0.478 31.453 31.700 0.385 0.000 1.038 686 P HA 0.096 nan 4.420 nan 0.000 0.272 686 P C -0.448 176.706 177.300 -0.244 0.000 1.254 686 P CA -0.197 62.946 63.100 0.071 0.000 0.795 686 P CB 0.293 31.984 31.700 -0.015 0.000 1.022 687 K N 1.512 121.617 120.400 -0.492 0.000 2.298 687 K HA 0.265 4.586 4.320 0.001 0.000 0.280 687 K C -2.197 173.942 176.600 -0.768 0.000 1.032 687 K CA -1.387 54.191 56.287 -1.181 0.000 0.958 687 K CB -0.434 31.607 32.500 -0.766 0.000 0.978 687 K HN 0.269 nan 8.250 nan 0.000 0.472 688 P HA 0.260 nan 4.420 nan 0.000 0.277 688 P C -1.369 175.777 177.300 -0.257 0.000 1.240 688 P CA -0.543 62.314 63.100 -0.406 0.000 0.798 688 P CB 0.910 32.422 31.700 -0.314 0.000 0.979 689 N N 0.000 118.608 118.700 -0.153 0.000 1.763 689 N HA 0.000 4.741 4.740 0.001 0.000 0.220 689 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 689 N CB 0.000 38.434 38.487 -0.088 0.000 1.341 689 N HN 0.000 nan 8.380 nan 0.000 0.667