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 1gpz_1_A DATA FIRST_RESID 290 DATA SEQUENCE IKcPQPKTLD EFTIIQNLQP QYQFRDYFIA TcKQGYQLIE GNQVLHSFTA DATA SEQUENCE VcQDDGTWHR AMPRcKIKDc GQPRNLPNGD FRYTTTMGVN TYKARIQYYc DATA SEQUENCE HEPYYKMQTX XXXXXXEQGV YTcTAQGIWK NEQKGEKIPR cLPVcGKPVN DATA SEQUENCE PVEQRQQIIG GQKAKMGNFP WQVFTNIHGR GGGALLGDRW ILTAAHTLYP DATA SEQUENCE KEHXXXXXAS LDVFLGHTNV EELMKLGNHP IRRVSVHPDY RQDESYNFEG DATA SEQUENCE DIALLELENS VTLGPNLLPI cLPDNDTFYD LGLMGYVSGF GXXXXXIAHD DATA SEQUENCE LRFVRLPVAN PQAcENXXXX XXXXXXXSQN MFcAGHPSLK QDAcQGDSGG DATA SEQUENCE VFAVRDPNTD RWVATGIVSW GIGcSRGYGF YTKVLNYVDW IKKEME 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 290 I HA 0.000 nan 4.170 nan 0.000 0.288 290 I C 0.000 176.120 176.117 0.005 0.000 1.063 290 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 290 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 291 K N 0.542 120.922 120.400 -0.033 0.000 2.546 291 K HA 0.628 4.947 4.320 -0.001 0.000 0.264 291 K C -1.586 174.946 176.600 -0.114 0.000 0.937 291 K CA -0.245 56.020 56.287 -0.037 0.000 0.833 291 K CB 2.395 34.888 32.500 -0.011 0.000 1.378 291 K HN 0.104 nan 8.250 nan 0.000 0.432 292 c N 3.000 121.501 118.600 -0.166 0.000 2.614 292 c HA 0.614 5.184 4.570 -0.001 0.000 0.320 292 c C -2.455 171.577 174.090 -0.097 0.000 1.200 292 c CA -1.750 54.353 56.329 -0.377 0.000 1.700 292 c CB 1.383 43.188 42.510 -1.174 0.000 2.275 292 c HN 0.659 nan 8.230 nan 0.000 0.492 293 P HA 0.125 nan 4.420 nan 0.000 0.265 293 P C -0.734 176.701 177.300 0.225 0.000 1.222 293 P CA 0.263 63.446 63.100 0.139 0.000 0.767 293 P CB 0.186 31.987 31.700 0.168 0.000 0.801 294 Q N 6.132 125.988 119.800 0.094 0.000 2.546 294 Q HA 0.055 4.395 4.340 -0.001 0.000 0.237 294 Q C -1.587 174.326 176.000 -0.145 0.000 1.333 294 Q CA -1.352 54.423 55.803 -0.047 0.000 0.877 294 Q CB -0.424 28.342 28.738 0.047 0.000 1.629 294 Q HN 0.334 nan 8.270 nan 0.000 0.549 295 P HA 0.083 nan 4.420 nan 0.000 0.271 295 P C -1.025 176.062 177.300 -0.355 0.000 1.233 295 P CA -0.139 62.764 63.100 -0.328 0.000 0.789 295 P CB 1.011 32.390 31.700 -0.535 0.000 0.951 296 K N -0.483 119.767 120.400 -0.251 0.000 2.443 296 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 296 K C -0.391 176.109 176.600 -0.165 0.000 0.972 296 K CA -0.668 55.500 56.287 -0.198 0.000 0.833 296 K CB 1.367 33.788 32.500 -0.130 0.000 1.317 296 K HN 0.587 nan 8.250 nan 0.000 0.441 297 T N 0.056 114.528 114.554 -0.137 0.000 2.900 297 T HA 0.154 4.504 4.350 -0.001 0.000 0.307 297 T C 1.032 175.675 174.700 -0.095 0.000 1.065 297 T CA -0.314 61.720 62.100 -0.109 0.000 1.105 297 T CB 0.226 69.032 68.868 -0.103 0.000 0.979 297 T HN 0.497 nan 8.240 nan 0.000 0.544 298 L N 1.351 122.527 121.223 -0.079 0.000 2.629 298 L HA 0.318 4.657 4.340 -0.001 0.000 0.230 298 L C 0.097 176.935 176.870 -0.053 0.000 1.151 298 L CA -0.200 54.604 54.840 -0.061 0.000 0.924 298 L CB -1.074 40.955 42.059 -0.050 0.000 1.137 298 L HN 0.906 nan 8.230 nan 0.000 0.457 299 D N -3.855 116.494 120.400 -0.086 0.000 2.827 299 D HA 0.018 4.657 4.640 -0.001 0.000 0.336 299 D C -0.247 175.880 176.300 -0.288 0.000 1.374 299 D CA -0.664 53.254 54.000 -0.137 0.000 0.794 299 D CB 0.413 41.204 40.800 -0.016 0.000 1.364 299 D HN -0.282 nan 8.370 nan 0.000 0.464 300 E N -0.608 119.236 120.200 -0.593 0.000 2.359 300 E HA 0.219 4.568 4.350 -0.001 0.000 0.187 300 E C -0.065 175.877 176.600 -1.096 0.000 1.081 300 E CA 0.079 56.018 56.400 -0.769 0.000 0.929 300 E CB -0.286 28.934 29.700 -0.800 0.000 1.086 300 E HN 0.460 nan 8.360 nan 0.000 0.462 301 F N -0.367 119.450 119.950 -0.221 0.000 2.746 301 F HA 0.117 4.643 4.527 -0.001 0.000 0.313 301 F C 0.920 176.632 175.800 -0.148 0.000 1.095 301 F CA -0.158 57.662 58.000 -0.300 0.000 1.224 301 F CB 0.708 39.430 39.000 -0.463 0.000 1.060 301 F HN -0.263 nan 8.300 nan 0.000 0.584 302 T N 3.196 117.742 114.554 -0.014 0.000 2.882 302 T HA 0.541 4.891 4.350 -0.001 0.000 0.287 302 T C -0.209 174.484 174.700 -0.012 0.000 0.992 302 T CA -0.016 62.087 62.100 0.006 0.000 1.076 302 T CB 1.683 70.543 68.868 -0.014 0.000 0.961 302 T HN -0.082 nan 8.240 nan 0.000 0.490 303 I N 3.026 123.613 120.570 0.029 0.000 2.582 303 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 303 I C -0.841 175.324 176.117 0.080 0.000 1.066 303 I CA -1.124 60.195 61.300 0.032 0.000 1.053 303 I CB 2.016 40.037 38.000 0.035 0.000 1.241 303 I HN 0.352 nan 8.210 nan 0.000 0.421 304 I N 4.703 125.317 120.570 0.073 0.000 2.359 304 I HA 0.358 4.527 4.170 -0.001 0.000 0.294 304 I C -0.079 176.121 176.117 0.139 0.000 0.987 304 I CA -0.554 60.830 61.300 0.139 0.000 1.225 304 I CB 1.214 39.255 38.000 0.069 0.000 1.366 304 I HN 0.569 nan 8.210 nan 0.000 0.466 305 Q N 4.854 124.767 119.800 0.188 0.000 2.274 305 Q HA 0.346 4.686 4.340 -0.001 0.000 0.260 305 Q C 0.344 176.442 176.000 0.163 0.000 0.974 305 Q CA -0.097 55.796 55.803 0.150 0.000 0.876 305 Q CB 0.992 29.816 28.738 0.142 0.000 1.297 305 Q HN 0.630 nan 8.270 nan 0.000 0.446 306 N N 2.341 121.103 118.700 0.103 0.000 2.780 306 N HA -0.178 4.561 4.740 -0.001 0.000 0.247 306 N C -1.367 174.191 175.510 0.080 0.000 1.076 306 N CA -0.063 53.009 53.050 0.036 0.000 0.688 306 N CB -0.696 37.752 38.487 -0.064 0.000 0.957 306 N HN 0.394 nan 8.380 nan 0.000 0.551 307 L N -0.201 121.093 121.223 0.118 0.000 2.349 307 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 307 L C 0.482 177.418 176.870 0.110 0.000 1.115 307 L CA 0.081 55.042 54.840 0.203 0.000 0.820 307 L CB 0.726 42.869 42.059 0.139 0.000 1.135 307 L HN 0.126 nan 8.230 nan 0.000 0.445 308 Q N 2.763 122.639 119.800 0.126 0.000 2.496 308 Q HA 0.496 4.835 4.340 -0.001 0.000 0.286 308 Q C -1.969 174.079 176.000 0.081 0.000 1.103 308 Q CA -1.628 54.115 55.803 -0.100 0.000 0.813 308 Q CB 1.642 30.077 28.738 -0.505 0.000 1.444 308 Q HN 0.358 nan 8.270 nan 0.000 0.443 309 P HA -0.106 nan 4.420 nan 0.000 0.217 309 P C -0.577 176.804 177.300 0.136 0.000 1.151 309 P CA 1.272 64.415 63.100 0.072 0.000 0.828 309 P CB 0.448 32.161 31.700 0.021 0.000 0.788 310 Q N -2.455 117.397 119.800 0.087 0.000 2.501 310 Q HA 0.407 4.747 4.340 -0.001 0.000 0.288 310 Q C -1.416 174.639 176.000 0.093 0.000 1.051 310 Q CA -0.719 55.193 55.803 0.182 0.000 0.788 310 Q CB 1.806 30.592 28.738 0.080 0.000 1.469 310 Q HN -0.063 nan 8.270 nan 0.000 0.416 311 Y N 0.885 121.234 120.300 0.082 0.000 2.363 311 Y HA 0.248 4.798 4.550 -0.001 0.000 0.325 311 Y C 0.120 176.018 175.900 -0.003 0.000 0.984 311 Y CA -0.568 57.592 58.100 0.099 0.000 1.248 311 Y CB 1.677 40.315 38.460 0.295 0.000 1.116 311 Y HN 0.499 nan 8.280 nan 0.000 0.470 312 Q N 2.232 122.062 119.800 0.050 0.000 2.318 312 Q HA 0.294 4.634 4.340 -0.001 0.000 0.222 312 Q C -0.371 175.676 176.000 0.079 0.000 1.003 312 Q CA -0.721 55.113 55.803 0.051 0.000 0.936 312 Q CB 0.879 29.635 28.738 0.030 0.000 1.204 312 Q HN 0.594 nan 8.270 nan 0.000 0.524 313 F N 1.467 121.384 119.950 -0.055 0.000 2.545 313 F HA 0.057 4.583 4.527 -0.001 0.000 0.348 313 F C 0.711 176.506 175.800 -0.009 0.000 1.163 313 F CA 0.846 58.814 58.000 -0.054 0.000 1.331 313 F CB 0.313 39.287 39.000 -0.044 0.000 1.138 313 F HN 0.889 nan 8.300 nan 0.000 0.602 314 R N 0.164 120.187 120.500 -0.796 0.000 3.922 314 R HA -0.232 4.107 4.340 -0.001 0.000 0.447 314 R C -0.487 175.714 176.300 -0.164 0.000 1.035 314 R CA 1.418 57.102 56.100 -0.692 0.000 1.289 314 R CB -1.999 27.818 30.300 -0.804 0.000 1.906 314 R HN 0.669 nan 8.270 nan 0.000 0.540 315 D N -0.619 119.774 120.400 -0.011 0.000 2.433 315 D HA 0.418 5.057 4.640 -0.001 0.000 0.255 315 D C 0.025 176.563 176.300 0.397 0.000 1.226 315 D CA 0.406 54.487 54.000 0.135 0.000 1.015 315 D CB 0.353 41.211 40.800 0.096 0.000 1.091 315 D HN 0.192 nan 8.370 nan 0.000 0.527 316 Y N -1.574 118.940 120.300 0.357 0.000 2.581 316 Y HA 0.594 5.143 4.550 -0.001 0.000 0.337 316 Y C -1.722 174.424 175.900 0.410 0.000 1.108 316 Y CA -1.652 56.681 58.100 0.389 0.000 1.033 316 Y CB 0.736 39.255 38.460 0.097 0.000 1.318 316 Y HN 0.333 nan 8.280 nan 0.000 0.459 317 F N 1.422 121.491 119.950 0.199 0.000 2.603 317 F HA 0.905 5.432 4.527 -0.001 0.000 0.317 317 F C -1.887 173.984 175.800 0.118 0.000 1.066 317 F CA -1.718 56.321 58.000 0.066 0.000 0.941 317 F CB 1.646 40.590 39.000 -0.093 0.000 1.291 317 F HN 0.540 nan 8.300 nan 0.000 0.472 318 I N 2.242 122.825 120.570 0.021 0.000 2.569 318 I HA 0.731 4.901 4.170 -0.001 0.000 0.296 318 I C -0.676 175.535 176.117 0.158 0.000 1.028 318 I CA -1.095 60.181 61.300 -0.040 0.000 1.082 318 I CB 2.060 40.121 38.000 0.101 0.000 1.264 318 I HN 0.986 nan 8.210 nan 0.000 0.429 319 A N 3.955 126.893 122.820 0.196 0.000 2.350 319 A HA 0.921 5.240 4.320 -0.001 0.000 0.324 319 A C -0.381 177.310 177.584 0.178 0.000 1.118 319 A CA -0.322 51.873 52.037 0.264 0.000 0.783 319 A CB 1.300 20.503 19.000 0.338 0.000 1.236 319 A HN 0.722 nan 8.150 nan 0.000 0.457 320 T N -1.902 112.728 114.554 0.128 0.000 2.681 320 T HA 0.695 5.045 4.350 -0.001 0.000 0.296 320 T C -0.370 174.380 174.700 0.083 0.000 1.157 320 T CA -0.644 61.514 62.100 0.097 0.000 1.025 320 T CB 0.867 69.785 68.868 0.082 0.000 1.441 320 T HN 0.896 nan 8.240 nan 0.000 0.504 321 c N 0.273 118.921 118.600 0.080 0.000 2.848 321 c HA 0.720 5.290 4.570 -0.001 0.000 0.317 321 c C 0.303 174.447 174.090 0.091 0.000 1.260 321 c CA -1.074 55.314 56.329 0.098 0.000 1.656 321 c CB 1.616 44.205 42.510 0.132 0.000 2.174 321 c HN 0.969 nan 8.230 nan 0.000 0.479 322 K N 0.698 121.162 120.400 0.107 0.000 2.120 322 K HA 0.188 4.508 4.320 -0.001 0.000 0.245 322 K C 0.159 176.835 176.600 0.128 0.000 1.024 322 K CA -0.270 56.077 56.287 0.100 0.000 0.906 322 K CB 0.287 32.843 32.500 0.094 0.000 1.051 322 K HN 0.582 nan 8.250 nan 0.000 0.491 323 Q N -0.041 119.811 119.800 0.087 0.000 2.333 323 Q HA -0.054 4.285 4.340 -0.001 0.000 0.299 323 Q C 0.987 176.883 176.000 -0.174 0.000 1.067 323 Q CA 1.519 57.317 55.803 -0.007 0.000 0.943 323 Q CB 0.651 29.410 28.738 0.035 0.000 1.233 323 Q HN 0.993 nan 8.270 nan 0.000 0.401 324 G N 1.815 110.278 108.800 -0.560 0.000 2.234 324 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 324 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 324 G C -0.513 173.788 174.900 -0.997 0.000 0.987 324 G CA 0.215 44.468 45.100 -1.411 0.000 0.625 324 G HN 0.530 nan 8.290 nan 0.000 0.532 325 Y N 1.111 121.171 120.300 -0.399 0.000 2.468 325 Y HA 0.646 5.196 4.550 -0.001 0.000 0.342 325 Y C 0.480 176.285 175.900 -0.157 0.000 1.021 325 Y CA -0.622 57.314 58.100 -0.273 0.000 1.079 325 Y CB 1.547 39.865 38.460 -0.237 0.000 1.226 325 Y HN 0.458 nan 8.280 nan 0.000 0.460 326 Q N 1.622 121.411 119.800 -0.019 0.000 2.399 326 Q HA 0.687 5.027 4.340 -0.001 0.000 0.276 326 Q C -1.540 174.471 176.000 0.018 0.000 1.098 326 Q CA -1.097 54.701 55.803 -0.007 0.000 0.827 326 Q CB 2.112 30.821 28.738 -0.048 0.000 1.386 326 Q HN 0.653 nan 8.270 nan 0.000 0.443 327 L N 1.889 123.124 121.223 0.019 0.000 2.410 327 L HA 0.281 4.621 4.340 -0.001 0.000 0.273 327 L C -0.426 176.429 176.870 -0.025 0.000 1.152 327 L CA -0.287 54.554 54.840 0.003 0.000 0.855 327 L CB 0.294 42.367 42.059 0.022 0.000 1.129 327 L HN 0.535 nan 8.230 nan 0.000 0.463 328 I N 3.429 123.973 120.570 -0.044 0.000 2.545 328 I HA 0.335 4.504 4.170 -0.001 0.000 0.292 328 I C -0.245 175.828 176.117 -0.075 0.000 1.040 328 I CA -0.365 60.905 61.300 -0.049 0.000 1.068 328 I CB 1.947 39.926 38.000 -0.034 0.000 1.251 328 I HN 0.657 nan 8.210 nan 0.000 0.424 329 E N 4.085 124.246 120.200 -0.064 0.000 2.325 329 E HA 0.502 4.852 4.350 -0.001 0.000 0.248 329 E C 0.458 177.032 176.600 -0.043 0.000 0.912 329 E CA -0.028 56.330 56.400 -0.070 0.000 0.782 329 E CB 1.129 30.793 29.700 -0.060 0.000 1.264 329 E HN 0.886 nan 8.360 nan 0.000 0.417 330 G N 4.995 113.772 108.800 -0.039 0.000 2.557 330 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.292 330 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.292 330 G C 0.290 175.176 174.900 -0.023 0.000 1.162 330 G CA 0.169 45.254 45.100 -0.025 0.000 0.964 330 G HN 0.593 nan 8.290 nan 0.000 0.541 331 N N 2.056 120.744 118.700 -0.020 0.000 2.538 331 N HA 0.276 5.016 4.740 -0.001 0.000 0.291 331 N C -0.354 175.141 175.510 -0.025 0.000 1.323 331 N CA 0.237 53.275 53.050 -0.020 0.000 0.934 331 N CB 0.927 39.406 38.487 -0.014 0.000 1.255 331 N HN 0.469 nan 8.380 nan 0.000 0.509 332 Q N 0.594 120.375 119.800 -0.031 0.000 2.289 332 Q HA 0.343 4.683 4.340 -0.001 0.000 0.270 332 Q C -0.660 175.311 176.000 -0.049 0.000 1.038 332 Q CA -0.569 55.211 55.803 -0.039 0.000 0.812 332 Q CB 3.337 32.055 28.738 -0.034 0.000 1.300 332 Q HN -0.063 nan 8.270 nan 0.000 0.427 333 V N 3.622 123.497 119.914 -0.065 0.000 2.649 333 V HA 0.423 4.542 4.120 -0.001 0.000 0.292 333 V C 0.227 176.259 176.094 -0.103 0.000 1.055 333 V CA -0.316 61.940 62.300 -0.074 0.000 1.023 333 V CB 0.947 32.722 31.823 -0.081 0.000 0.992 333 V HN 0.538 nan 8.190 nan 0.000 0.480 334 L N 3.698 124.880 121.223 -0.069 0.000 2.346 334 L HA 0.522 4.861 4.340 -0.001 0.000 0.276 334 L C 0.932 177.795 176.870 -0.011 0.000 1.006 334 L CA -0.861 53.946 54.840 -0.054 0.000 0.817 334 L CB 1.755 43.836 42.059 0.036 0.000 1.272 334 L HN 0.628 nan 8.230 nan 0.000 0.421 335 H N 0.721 119.809 119.070 0.030 0.000 2.395 335 H HA 0.026 4.582 4.556 -0.001 0.000 0.299 335 H C 0.696 176.044 175.328 0.033 0.000 1.070 335 H CA 0.933 56.993 56.048 0.020 0.000 1.356 335 H CB 0.436 30.205 29.762 0.012 0.000 1.401 335 H HN 0.683 nan 8.280 nan 0.000 0.524 336 S N -1.341 114.466 115.700 0.178 0.000 2.615 336 S HA 0.455 4.924 4.470 -0.001 0.000 0.269 336 S C -1.489 173.225 174.600 0.191 0.000 1.161 336 S CA -1.021 57.263 58.200 0.141 0.000 0.817 336 S CB 2.229 65.480 63.200 0.084 0.000 1.131 336 S HN 0.042 nan 8.310 nan 0.000 0.467 337 F N 0.882 120.816 119.950 -0.026 0.000 2.579 337 F HA 0.662 5.188 4.527 -0.001 0.000 0.325 337 F C -0.941 174.771 175.800 -0.146 0.000 1.162 337 F CA 0.085 58.041 58.000 -0.073 0.000 0.946 337 F CB 2.102 41.055 39.000 -0.079 0.000 1.211 337 F HN 0.754 nan 8.300 nan 0.000 0.447 338 T N 5.284 119.243 114.554 -0.992 0.000 2.840 338 T HA 0.753 5.103 4.350 -0.001 0.000 0.287 338 T C -0.929 173.217 174.700 -0.924 0.000 0.991 338 T CA -0.542 61.064 62.100 -0.823 0.000 0.964 338 T CB 1.289 69.914 68.868 -0.405 0.000 0.954 338 T HN 0.725 nan 8.240 nan 0.000 0.438 339 A N 3.429 125.719 122.820 -0.884 0.000 2.287 339 A HA 0.744 5.063 4.320 -0.001 0.000 0.317 339 A C -0.243 177.524 177.584 0.304 0.000 1.220 339 A CA -0.596 51.284 52.037 -0.262 0.000 0.835 339 A CB 0.571 19.321 19.000 -0.415 0.000 1.180 339 A HN 0.683 nan 8.150 nan 0.000 0.500 340 V N 1.763 121.986 119.914 0.514 0.000 2.439 340 V HA 0.224 4.344 4.120 -0.001 0.000 0.282 340 V C 0.626 177.054 176.094 0.557 0.000 1.039 340 V CA -0.851 61.694 62.300 0.408 0.000 0.913 340 V CB 1.204 33.020 31.823 -0.012 0.000 0.983 340 V HN 0.968 nan 8.190 nan 0.000 0.460 341 c N 6.442 125.276 118.600 0.391 0.000 2.595 341 c HA 0.245 4.814 4.570 -0.001 0.000 0.374 341 c C 0.780 174.953 174.090 0.138 0.000 1.250 341 c CA -0.378 55.880 56.329 -0.119 0.000 1.595 341 c CB -1.472 40.805 42.510 -0.389 0.000 2.257 341 c HN 0.963 nan 8.230 nan 0.000 0.568 342 Q N 2.926 122.837 119.800 0.184 0.000 2.443 342 Q HA 0.093 4.433 4.340 -0.001 0.000 0.232 342 Q C 1.254 177.397 176.000 0.239 0.000 1.026 342 Q CA 0.418 56.426 55.803 0.342 0.000 0.924 342 Q CB 0.906 29.766 28.738 0.203 0.000 1.256 342 Q HN 0.860 nan 8.270 nan 0.000 0.519 343 D N 0.186 120.459 120.400 -0.212 0.000 2.144 343 D HA -0.218 4.422 4.640 -0.001 0.000 0.199 343 D C 0.741 176.813 176.300 -0.381 0.000 0.984 343 D CA 1.532 54.978 54.000 -0.924 0.000 0.834 343 D CB -0.273 39.806 40.800 -1.201 0.000 0.955 343 D HN 0.616 nan 8.370 nan 0.000 0.465 344 D N -0.774 119.506 120.400 -0.198 0.000 2.390 344 D HA 0.074 4.714 4.640 -0.001 0.000 0.235 344 D C 1.761 178.000 176.300 -0.102 0.000 1.040 344 D CA 0.751 54.678 54.000 -0.122 0.000 0.923 344 D CB -0.654 40.109 40.800 -0.063 0.000 0.886 344 D HN 0.459 nan 8.370 nan 0.000 0.532 345 G N -1.276 107.451 108.800 -0.121 0.000 2.184 345 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 345 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 345 G C 0.337 175.139 174.900 -0.163 0.000 0.975 345 G CA 0.488 45.514 45.100 -0.124 0.000 0.642 345 G HN 0.665 nan 8.290 nan 0.000 0.536 346 T N -0.056 114.429 114.554 -0.115 0.000 2.823 346 T HA 0.490 4.839 4.350 -0.001 0.000 0.279 346 T C 0.079 174.762 174.700 -0.027 0.000 0.998 346 T CA -0.524 61.529 62.100 -0.079 0.000 0.994 346 T CB 0.411 69.296 68.868 0.028 0.000 0.960 346 T HN 0.291 nan 8.240 nan 0.000 0.448 347 W N 5.663 127.068 121.300 0.176 0.000 2.347 347 W HA 0.098 4.757 4.660 -0.001 0.000 0.333 347 W C 2.049 178.698 176.519 0.218 0.000 1.383 347 W CA -0.402 57.087 57.345 0.239 0.000 1.283 347 W CB 0.282 29.904 29.460 0.271 0.000 1.253 347 W HN 0.799 nan 8.180 nan 0.000 0.563 348 H N 2.675 121.986 119.070 0.402 0.000 2.518 348 H HA 0.029 4.585 4.556 -0.001 0.000 0.292 348 H C 0.123 175.591 175.328 0.234 0.000 1.068 348 H CA 1.191 57.389 56.048 0.249 0.000 1.275 348 H CB 0.329 30.201 29.762 0.182 0.000 1.375 348 H HN 0.451 nan 8.280 nan 0.000 0.563 349 R N -0.544 119.879 120.500 -0.129 0.000 2.707 349 R HA 0.597 4.937 4.340 -0.001 0.000 0.272 349 R C -1.087 175.345 176.300 0.219 0.000 1.011 349 R CA -0.409 55.643 56.100 -0.080 0.000 0.893 349 R CB 2.089 32.231 30.300 -0.263 0.000 1.233 349 R HN 0.200 nan 8.270 nan 0.000 0.464 350 A N 2.397 125.304 122.820 0.146 0.000 2.409 350 A HA 0.268 4.588 4.320 -0.001 0.000 0.267 350 A C 0.167 177.731 177.584 -0.033 0.000 1.127 350 A CA -0.319 51.771 52.037 0.088 0.000 0.795 350 A CB 0.249 19.265 19.000 0.027 0.000 1.061 350 A HN 0.729 nan 8.150 nan 0.000 0.502 351 M N 5.547 125.131 119.600 -0.027 0.000 2.274 351 M HA 0.103 4.583 4.480 -0.001 0.000 0.377 351 M C -1.812 174.281 176.300 -0.346 0.000 1.428 351 M CA -0.927 54.268 55.300 -0.176 0.000 0.907 351 M CB -0.162 32.385 32.600 -0.088 0.000 1.974 351 M HN 0.564 nan 8.290 nan 0.000 0.479 352 P HA 0.348 nan 4.420 nan 0.000 0.284 352 P C -1.330 175.835 177.300 -0.225 0.000 1.292 352 P CA -0.546 62.286 63.100 -0.446 0.000 0.800 352 P CB 0.843 32.155 31.700 -0.647 0.000 1.188 353 R N -0.927 119.491 120.500 -0.137 0.000 2.732 353 R HA 0.539 4.879 4.340 -0.001 0.000 0.278 353 R C -1.120 175.178 176.300 -0.004 0.000 0.976 353 R CA -0.513 55.556 56.100 -0.050 0.000 0.963 353 R CB 1.013 31.300 30.300 -0.022 0.000 1.150 353 R HN 0.464 nan 8.270 nan 0.000 0.478 354 c N 4.284 122.927 118.600 0.071 0.000 2.264 354 c HA 0.489 5.059 4.570 -0.001 0.000 0.322 354 c C -0.485 173.723 174.090 0.197 0.000 1.210 354 c CA -0.840 55.572 56.329 0.138 0.000 1.539 354 c CB 0.058 42.682 42.510 0.191 0.000 2.167 354 c HN 0.606 nan 8.230 nan 0.000 0.463 355 K N 2.239 122.714 120.400 0.125 0.000 2.185 355 K HA 0.527 4.847 4.320 -0.001 0.000 0.240 355 K C -0.222 176.341 176.600 -0.063 0.000 0.983 355 K CA -0.747 55.588 56.287 0.079 0.000 0.873 355 K CB 1.904 34.403 32.500 -0.002 0.000 1.118 355 K HN 0.623 nan 8.250 nan 0.000 0.441 356 I N 1.261 121.623 120.570 -0.346 0.000 2.754 356 I HA -0.073 4.097 4.170 -0.001 0.000 0.285 356 I C 0.184 176.015 176.117 -0.477 0.000 1.166 356 I CA 0.407 61.174 61.300 -0.889 0.000 1.417 356 I CB 0.485 38.136 38.000 -0.581 0.000 1.382 356 I HN 0.357 nan 8.210 nan 0.000 0.588 357 K N 4.383 124.483 120.400 -0.500 0.000 2.090 357 K HA 0.346 4.665 4.320 -0.001 0.000 0.250 357 K C -1.147 175.332 176.600 -0.201 0.000 1.004 357 K CA -0.522 55.591 56.287 -0.290 0.000 0.919 357 K CB 0.637 32.960 32.500 -0.294 0.000 1.045 357 K HN 0.515 nan 8.250 nan 0.000 0.471 358 D N -0.050 120.258 120.400 -0.154 0.000 2.542 358 D HA 0.189 4.828 4.640 -0.001 0.000 0.252 358 D C -0.176 176.033 176.300 -0.152 0.000 1.222 358 D CA -0.549 53.371 54.000 -0.133 0.000 0.895 358 D CB 0.812 41.568 40.800 -0.073 0.000 1.207 358 D HN 0.447 nan 8.370 nan 0.000 0.558 359 c N 3.507 121.934 118.600 -0.289 0.000 2.511 359 c HA 0.436 5.006 4.570 -0.001 0.000 0.277 359 c C 1.468 175.514 174.090 -0.073 0.000 1.451 359 c CA 0.630 56.736 56.329 -0.371 0.000 1.735 359 c CB -1.898 39.968 42.510 -1.074 0.000 1.704 359 c HN 0.892 nan 8.230 nan 0.000 0.571 360 G N 0.073 108.909 108.800 0.059 0.000 2.741 360 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.222 360 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.222 360 G C -0.579 174.564 174.900 0.404 0.000 1.364 360 G CA -0.647 44.571 45.100 0.197 0.000 0.866 360 G HN 0.248 nan 8.290 nan 0.000 0.555 361 Q N 0.970 120.929 119.800 0.264 0.000 2.286 361 Q HA 0.325 4.664 4.340 -0.001 0.000 0.267 361 Q C -1.782 174.248 176.000 0.050 0.000 1.028 361 Q CA -1.006 54.916 55.803 0.199 0.000 0.901 361 Q CB 0.554 29.379 28.738 0.145 0.000 1.183 361 Q HN 0.332 nan 8.270 nan 0.000 0.392 362 P HA -0.074 nan 4.420 nan 0.000 0.264 362 P C -0.230 176.799 177.300 -0.452 0.000 1.179 362 P CA 0.413 62.943 63.100 -0.948 0.000 0.763 362 P CB 0.503 30.919 31.700 -2.139 0.000 0.806 363 R N 1.817 122.147 120.500 -0.283 0.000 2.827 363 R HA 0.076 4.415 4.340 -0.001 0.000 0.269 363 R C 0.568 176.828 176.300 -0.066 0.000 1.048 363 R CA -0.218 55.812 56.100 -0.117 0.000 1.173 363 R CB -0.120 30.117 30.300 -0.106 0.000 1.070 363 R HN 0.504 nan 8.270 nan 0.000 0.498 364 N N 0.739 119.431 118.700 -0.014 0.000 2.518 364 N HA 0.116 4.856 4.740 -0.001 0.000 0.283 364 N C -1.199 174.273 175.510 -0.063 0.000 1.119 364 N CA -0.505 52.571 53.050 0.042 0.000 0.983 364 N CB 0.739 39.240 38.487 0.024 0.000 1.139 364 N HN 0.386 nan 8.380 nan 0.000 0.465 365 L N 5.120 126.305 121.223 -0.064 0.000 2.283 365 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 365 L C -2.404 174.333 176.870 -0.222 0.000 1.033 365 L CA -2.204 52.490 54.840 -0.243 0.000 0.848 365 L CB 0.590 42.439 42.059 -0.351 0.000 1.226 365 L HN 0.571 nan 8.230 nan 0.000 0.429 366 P HA 0.043 nan 4.420 nan 0.000 0.263 366 P C -0.411 176.707 177.300 -0.302 0.000 1.195 366 P CA 0.466 63.452 63.100 -0.189 0.000 0.762 366 P CB 0.435 32.050 31.700 -0.142 0.000 0.799 367 N N 0.392 118.888 118.700 -0.341 0.000 2.850 367 N HA -0.132 4.607 4.740 -0.001 0.000 0.249 367 N C 0.597 175.632 175.510 -0.793 0.000 1.060 367 N CA 1.684 54.406 53.050 -0.547 0.000 0.825 367 N CB -1.532 36.315 38.487 -1.067 0.000 1.132 367 N HN 0.722 nan 8.380 nan 0.000 0.564 368 G N -1.476 106.867 108.800 -0.762 0.000 2.976 368 G HA2 0.633 4.593 3.960 -0.001 0.000 0.276 368 G HA3 0.633 4.593 3.960 -0.001 0.000 0.276 368 G C -1.561 172.913 174.900 -0.711 0.000 1.207 368 G CA 0.200 44.777 45.100 -0.873 0.000 0.803 368 G HN 0.124 nan 8.290 nan 0.000 0.572 369 D N -2.153 117.815 120.400 -0.720 0.000 2.808 369 D HA 0.451 5.091 4.640 -0.001 0.000 0.294 369 D C -1.765 174.160 176.300 -0.625 0.000 1.278 369 D CA -0.323 53.318 54.000 -0.598 0.000 0.756 369 D CB 2.015 42.461 40.800 -0.589 0.000 1.271 369 D HN 0.440 nan 8.370 nan 0.000 0.425 370 F N -0.477 119.220 119.950 -0.422 0.000 2.629 370 F HA 0.793 5.319 4.527 -0.001 0.000 0.316 370 F C -0.803 174.899 175.800 -0.163 0.000 1.081 370 F CA -0.971 56.780 58.000 -0.414 0.000 0.954 370 F CB 1.255 39.626 39.000 -1.048 0.000 1.337 370 F HN 0.326 nan 8.300 nan 0.000 0.474 371 R N 0.670 121.164 120.500 -0.010 0.000 2.795 371 R HA 0.568 4.908 4.340 -0.001 0.000 0.275 371 R C -2.170 174.131 176.300 0.001 0.000 0.981 371 R CA -0.934 55.152 56.100 -0.023 0.000 0.917 371 R CB 1.424 31.769 30.300 0.075 0.000 1.202 371 R HN 0.735 nan 8.270 nan 0.000 0.469 372 Y N 0.414 120.754 120.300 0.068 0.000 2.319 372 Y HA 0.183 4.733 4.550 -0.001 0.000 0.328 372 Y C 0.907 176.843 175.900 0.060 0.000 1.133 372 Y CA 0.233 58.383 58.100 0.084 0.000 1.265 372 Y CB 1.935 40.449 38.460 0.091 0.000 1.218 372 Y HN 0.661 nan 8.280 nan 0.000 0.508 373 T N 1.932 116.597 114.554 0.185 0.000 3.248 373 T HA 0.248 4.597 4.350 -0.001 0.000 0.271 373 T C -0.101 174.679 174.700 0.133 0.000 1.005 373 T CA 0.236 62.411 62.100 0.125 0.000 0.902 373 T CB -0.203 68.718 68.868 0.089 0.000 1.102 373 T HN 0.691 nan 8.240 nan 0.000 0.548 374 T N 0.477 115.140 114.554 0.182 0.000 2.693 374 T HA 0.232 4.581 4.350 -0.001 0.000 0.304 374 T C -0.797 173.985 174.700 0.137 0.000 1.471 374 T CA -0.610 61.578 62.100 0.146 0.000 0.993 374 T CB 1.277 70.256 68.868 0.184 0.000 1.554 374 T HN 0.003 nan 8.240 nan 0.000 0.496 375 T N 2.622 117.222 114.554 0.078 0.000 2.765 375 T HA 0.023 4.372 4.350 -0.001 0.000 0.275 375 T C 0.552 175.222 174.700 -0.050 0.000 1.007 375 T CA 0.505 62.617 62.100 0.019 0.000 1.175 375 T CB -0.324 68.545 68.868 0.001 0.000 0.993 375 T HN 0.486 nan 8.240 nan 0.000 0.510 376 M N 3.396 122.933 119.600 -0.105 0.000 2.261 376 M HA 0.249 4.728 4.480 -0.001 0.000 0.350 376 M C 1.356 177.272 176.300 -0.640 0.000 1.343 376 M CA 1.626 56.732 55.300 -0.324 0.000 1.003 376 M CB -0.313 32.201 32.600 -0.144 0.000 1.848 376 M HN 1.003 nan 8.290 nan 0.000 0.456 377 G N 3.371 111.225 108.800 -1.578 0.000 2.184 377 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.264 377 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.264 377 G C -0.146 174.470 174.900 -0.473 0.000 0.975 377 G CA 0.221 44.724 45.100 -0.996 0.000 0.642 377 G HN 0.689 nan 8.290 nan 0.000 0.536 378 V N 2.085 121.788 119.914 -0.352 0.000 2.353 378 V HA 0.298 4.418 4.120 -0.001 0.000 0.264 378 V C 0.440 176.698 176.094 0.274 0.000 1.049 378 V CA -0.508 61.792 62.300 0.002 0.000 0.896 378 V CB 1.237 33.059 31.823 -0.002 0.000 1.025 378 V HN 0.328 nan 8.190 nan 0.000 0.475 379 N N 2.683 121.564 118.700 0.303 0.000 2.389 379 N HA 0.066 4.805 4.740 -0.001 0.000 0.237 379 N C 0.518 176.019 175.510 -0.014 0.000 1.148 379 N CA 0.016 53.291 53.050 0.375 0.000 0.854 379 N CB 0.725 39.501 38.487 0.482 0.000 1.115 379 N HN 0.528 nan 8.380 nan 0.000 0.492 380 T N 0.327 114.870 114.554 -0.019 0.000 2.874 380 T HA 0.068 4.417 4.350 -0.001 0.000 0.281 380 T C -0.226 174.386 174.700 -0.146 0.000 0.994 380 T CA -0.405 61.639 62.100 -0.092 0.000 1.015 380 T CB 0.634 69.470 68.868 -0.054 0.000 1.028 380 T HN 0.191 nan 8.240 nan 0.000 0.523 381 Y N 3.254 123.379 120.300 -0.292 0.000 3.032 381 Y HA -0.095 4.455 4.550 -0.001 0.000 0.344 381 Y C 1.278 177.057 175.900 -0.202 0.000 1.273 381 Y CA 0.702 58.623 58.100 -0.298 0.000 1.588 381 Y CB 0.121 38.358 38.460 -0.371 0.000 1.209 381 Y HN 0.741 nan 8.280 nan 0.000 0.597 382 K N 0.885 120.808 120.400 -0.794 0.000 3.553 382 K HA -0.197 4.122 4.320 -0.001 0.000 0.303 382 K C 0.065 176.515 176.600 -0.249 0.000 1.327 382 K CA 0.971 56.871 56.287 -0.645 0.000 0.983 382 K CB -1.890 30.158 32.500 -0.754 0.000 1.275 382 K HN 0.829 nan 8.250 nan 0.000 0.453 383 A N 1.252 123.972 122.820 -0.166 0.000 2.406 383 A HA 0.486 4.806 4.320 -0.001 0.000 0.243 383 A C 0.229 177.939 177.584 0.211 0.000 1.082 383 A CA 0.247 52.326 52.037 0.070 0.000 0.786 383 A CB 0.376 19.495 19.000 0.199 0.000 1.029 383 A HN 0.263 nan 8.150 nan 0.000 0.495 384 R N 0.181 120.847 120.500 0.276 0.000 2.532 384 R HA 0.563 4.903 4.340 -0.001 0.000 0.297 384 R C -0.904 175.489 176.300 0.155 0.000 0.984 384 R CA -0.347 55.897 56.100 0.239 0.000 0.884 384 R CB 1.527 31.904 30.300 0.128 0.000 1.182 384 R HN 0.823 nan 8.270 nan 0.000 0.442 385 I N -0.894 119.678 120.570 0.004 0.000 2.957 385 I HA 0.576 4.745 4.170 -0.001 0.000 0.310 385 I C -1.131 174.893 176.117 -0.155 0.000 1.063 385 I CA -1.049 60.094 61.300 -0.261 0.000 1.033 385 I CB 2.374 39.880 38.000 -0.824 0.000 1.230 385 I HN 0.498 nan 8.210 nan 0.000 0.447 386 Q N 2.587 122.316 119.800 -0.119 0.000 2.292 386 Q HA 0.451 4.791 4.340 -0.001 0.000 0.270 386 Q C -2.095 173.939 176.000 0.058 0.000 1.024 386 Q CA -0.560 55.256 55.803 0.021 0.000 0.768 386 Q CB 1.787 30.586 28.738 0.101 0.000 1.250 386 Q HN 0.714 nan 8.270 nan 0.000 0.447 387 Y N 2.766 123.107 120.300 0.068 0.000 2.316 387 Y HA 0.440 4.990 4.550 -0.001 0.000 0.324 387 Y C -0.365 175.568 175.900 0.055 0.000 1.267 387 Y CA 0.019 58.100 58.100 -0.032 0.000 1.311 387 Y CB 0.958 39.319 38.460 -0.165 0.000 1.267 387 Y HN 0.624 nan 8.280 nan 0.000 0.516 388 Y N -2.013 118.378 120.300 0.151 0.000 2.656 388 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 388 Y C -1.509 174.380 175.900 -0.019 0.000 1.179 388 Y CA -2.153 55.981 58.100 0.057 0.000 1.050 388 Y CB 0.144 38.630 38.460 0.042 0.000 1.308 388 Y HN 0.535 nan 8.280 nan 0.000 0.456 389 c N 0.764 119.422 118.600 0.097 0.000 2.399 389 c HA 0.358 4.928 4.570 -0.001 0.000 0.348 389 c C 0.118 174.288 174.090 0.134 0.000 1.183 389 c CA -0.640 55.671 56.329 -0.030 0.000 2.023 389 c CB 0.469 43.005 42.510 0.043 0.000 2.361 389 c HN 0.982 nan 8.230 nan 0.000 0.521 390 H N 0.926 120.090 119.070 0.156 0.000 3.460 390 H HA 0.119 4.675 4.556 -0.001 0.000 0.238 390 H C 0.573 176.029 175.328 0.213 0.000 1.752 390 H CA -0.156 56.025 56.048 0.222 0.000 1.503 390 H CB -0.183 29.731 29.762 0.254 0.000 1.830 390 H HN 0.654 nan 8.280 nan 0.000 0.614 391 E N 3.037 123.359 120.200 0.204 0.000 2.408 391 E HA 0.019 4.368 4.350 -0.001 0.000 0.259 391 E C -1.652 174.805 176.600 -0.238 0.000 1.110 391 E CA -1.742 54.670 56.400 0.020 0.000 0.929 391 E CB 0.734 30.448 29.700 0.025 0.000 0.971 391 E HN 0.300 nan 8.360 nan 0.000 0.438 392 P HA -0.082 nan 4.420 nan 0.000 0.245 392 P C 0.458 177.608 177.300 -0.250 0.000 1.206 392 P CA 0.800 63.694 63.100 -0.343 0.000 0.781 392 P CB -0.024 31.473 31.700 -0.338 0.000 0.994 393 Y N -0.902 119.429 120.300 0.052 0.000 2.242 393 Y HA -0.084 4.466 4.550 -0.001 0.000 0.291 393 Y C 1.022 176.759 175.900 -0.272 0.000 1.137 393 Y CA 0.331 58.372 58.100 -0.099 0.000 1.181 393 Y CB -0.592 37.833 38.460 -0.059 0.000 0.989 393 Y HN -0.093 nan 8.280 nan 0.000 0.527 394 Y N -0.421 119.990 120.300 0.185 0.000 2.630 394 Y HA 0.551 5.101 4.550 -0.001 0.000 0.337 394 Y C -0.424 175.519 175.900 0.072 0.000 1.051 394 Y CA -1.829 56.344 58.100 0.121 0.000 1.121 394 Y CB 1.684 40.208 38.460 0.107 0.000 1.299 394 Y HN -0.367 nan 8.280 nan 0.000 0.498 395 K N 1.056 121.592 120.400 0.228 0.000 2.498 395 K HA 0.481 4.801 4.320 -0.001 0.000 0.254 395 K C -1.393 175.272 176.600 0.109 0.000 0.933 395 K CA -0.635 55.731 56.287 0.132 0.000 0.806 395 K CB 1.810 34.366 32.500 0.093 0.000 1.301 395 K HN 0.755 nan 8.250 nan 0.000 0.432 396 M N 3.776 123.425 119.600 0.081 0.000 2.217 396 M HA 0.091 4.571 4.480 -0.001 0.000 0.352 396 M C -0.262 176.067 176.300 0.048 0.000 1.376 396 M CA 0.013 55.345 55.300 0.054 0.000 1.107 396 M CB 0.793 33.428 32.600 0.058 0.000 1.723 396 M HN 0.637 nan 8.290 nan 0.000 0.461 397 Q N 4.624 124.444 119.800 0.034 0.000 2.293 397 Q HA 0.192 4.532 4.340 -0.001 0.000 0.263 397 Q C -0.857 175.162 176.000 0.030 0.000 1.002 397 Q CA 0.079 55.901 55.803 0.032 0.000 0.910 397 Q CB 0.693 29.445 28.738 0.023 0.000 1.185 397 Q HN 0.831 nan 8.270 nan 0.000 0.401 407 Q N 0.672 120.524 119.800 0.087 0.000 2.217 407 Q HA 0.156 4.495 4.340 -0.001 0.000 0.217 407 Q C 0.744 176.837 176.000 0.155 0.000 0.844 407 Q CA 0.373 56.226 55.803 0.083 0.000 0.957 407 Q CB 0.635 29.412 28.738 0.066 0.000 1.127 407 Q HN 0.450 nan 8.270 nan 0.000 0.503 408 G N 0.817 109.749 108.800 0.221 0.000 3.591 408 G HA2 0.293 4.253 3.960 -0.001 0.000 0.282 408 G HA3 0.293 4.253 3.960 -0.001 0.000 0.282 408 G C -0.305 174.874 174.900 0.466 0.000 1.238 408 G CA -0.121 45.219 45.100 0.400 0.000 0.993 408 G HN 0.083 nan 8.290 nan 0.000 0.542 409 V N 1.371 121.470 119.914 0.309 0.000 2.364 409 V HA 0.383 4.502 4.120 -0.001 0.000 0.272 409 V C -0.860 175.379 176.094 0.241 0.000 1.036 409 V CA -0.721 61.723 62.300 0.241 0.000 0.880 409 V CB 0.223 32.110 31.823 0.107 0.000 0.991 409 V HN 0.281 nan 8.190 nan 0.000 0.460 410 Y N 2.597 122.930 120.300 0.055 0.000 2.376 410 Y HA 0.611 5.161 4.550 -0.001 0.000 0.340 410 Y C 0.593 176.639 175.900 0.244 0.000 0.965 410 Y CA -0.962 57.220 58.100 0.136 0.000 1.078 410 Y CB 2.190 40.732 38.460 0.138 0.000 1.193 410 Y HN 0.683 nan 8.280 nan 0.000 0.452 411 T N -0.766 113.985 114.554 0.329 0.000 2.940 411 T HA 0.339 4.688 4.350 -0.001 0.000 0.288 411 T C -0.495 174.292 174.700 0.145 0.000 1.033 411 T CA -0.831 61.425 62.100 0.261 0.000 1.033 411 T CB 1.332 70.238 68.868 0.064 0.000 1.079 411 T HN 0.821 nan 8.240 nan 0.000 0.496 412 c N 4.427 122.889 118.600 -0.229 0.000 2.383 412 c HA 0.485 5.054 4.570 -0.001 0.000 0.350 412 c C 0.981 174.936 174.090 -0.226 0.000 1.173 412 c CA -0.241 55.741 56.329 -0.578 0.000 1.645 412 c CB -2.181 39.745 42.510 -0.973 0.000 2.221 412 c HN 0.972 nan 8.230 nan 0.000 0.528 413 T N 4.958 119.450 114.554 -0.102 0.000 2.855 413 T HA 0.232 4.582 4.350 -0.001 0.000 0.314 413 T C 1.388 176.179 174.700 0.151 0.000 1.077 413 T CA 0.361 62.481 62.100 0.034 0.000 1.095 413 T CB 0.796 69.676 68.868 0.019 0.000 0.987 413 T HN 0.911 nan 8.240 nan 0.000 0.546 414 A N 0.767 123.729 122.820 0.236 0.000 2.125 414 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 414 A C 2.097 179.633 177.584 -0.081 0.000 1.156 414 A CA 1.319 53.367 52.037 0.020 0.000 0.671 414 A CB -0.643 18.359 19.000 0.003 0.000 0.794 414 A HN 0.878 nan 8.150 nan 0.000 0.459 415 Q N -1.065 118.721 119.800 -0.023 0.000 2.482 415 Q HA 0.204 4.544 4.340 -0.001 0.000 0.209 415 Q C 1.012 176.979 176.000 -0.056 0.000 0.961 415 Q CA 0.590 56.371 55.803 -0.035 0.000 0.945 415 Q CB -0.262 28.471 28.738 -0.009 0.000 1.012 415 Q HN 0.847 nan 8.270 nan 0.000 0.515 416 G N 1.272 110.022 108.800 -0.084 0.000 2.147 416 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 416 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 416 G C 0.013 174.830 174.900 -0.138 0.000 1.005 416 G CA 0.534 45.560 45.100 -0.123 0.000 0.713 416 G HN 0.510 nan 8.290 nan 0.000 0.515 417 I N -4.952 115.543 120.570 -0.125 0.000 2.894 417 I HA 0.720 4.890 4.170 -0.001 0.000 0.302 417 I C -0.333 175.753 176.117 -0.052 0.000 1.188 417 I CA -2.244 59.012 61.300 -0.074 0.000 1.014 417 I CB 1.202 39.221 38.000 0.032 0.000 1.242 417 I HN -0.045 nan 8.210 nan 0.000 0.430 418 W N 3.793 125.124 121.300 0.053 0.000 2.304 418 W HA 0.520 5.180 4.660 -0.001 0.000 0.313 418 W C -0.019 176.611 176.519 0.184 0.000 1.323 418 W CA -0.049 57.356 57.345 0.101 0.000 1.223 418 W CB 0.712 30.214 29.460 0.069 0.000 1.237 418 W HN 0.306 nan 8.180 nan 0.000 0.535 419 K N 2.102 122.708 120.400 0.343 0.000 2.444 419 K HA 0.315 4.635 4.320 -0.001 0.000 0.252 419 K C -0.569 175.946 176.600 -0.143 0.000 0.993 419 K CA -1.238 55.131 56.287 0.135 0.000 0.847 419 K CB 2.118 34.652 32.500 0.056 0.000 1.340 419 K HN 0.343 nan 8.250 nan 0.000 0.446 420 N N 1.058 119.530 118.700 -0.379 0.000 2.477 420 N HA 0.039 4.778 4.740 -0.001 0.000 0.284 420 N C -0.119 175.258 175.510 -0.222 0.000 1.182 420 N CA -0.060 52.670 53.050 -0.534 0.000 0.949 420 N CB 1.613 39.649 38.487 -0.753 0.000 1.204 420 N HN 0.624 nan 8.380 nan 0.000 0.526 421 E N 0.192 120.291 120.200 -0.168 0.000 2.499 421 E HA -0.156 4.193 4.350 -0.001 0.000 0.207 421 E C -0.551 176.008 176.600 -0.069 0.000 1.175 421 E CA 0.611 56.961 56.400 -0.083 0.000 0.932 421 E CB 0.037 29.703 29.700 -0.055 0.000 0.906 421 E HN 0.297 nan 8.360 nan 0.000 0.556 422 Q N -0.984 118.762 119.800 -0.090 0.000 2.199 422 Q HA -0.083 4.257 4.340 -0.001 0.000 0.279 422 Q C -0.250 175.709 176.000 -0.068 0.000 0.872 422 Q CA 0.365 56.132 55.803 -0.060 0.000 0.985 422 Q CB -1.598 27.120 28.738 -0.034 0.000 1.040 422 Q HN 0.149 nan 8.270 nan 0.000 0.611 423 K N -0.103 120.226 120.400 -0.118 0.000 2.387 423 K HA 0.487 4.807 4.320 -0.001 0.000 0.203 423 K C 0.755 177.325 176.600 -0.050 0.000 1.030 423 K CA 0.962 57.196 56.287 -0.089 0.000 1.099 423 K CB 0.422 32.843 32.500 -0.133 0.000 0.863 423 K HN 0.482 nan 8.250 nan 0.000 0.529 424 G N 0.938 109.707 108.800 -0.052 0.000 2.584 424 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.229 424 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.229 424 G C 0.231 175.166 174.900 0.059 0.000 1.320 424 G CA 0.099 45.202 45.100 0.006 0.000 0.891 424 G HN 0.265 nan 8.290 nan 0.000 0.573 425 E N 0.247 120.509 120.200 0.102 0.000 2.452 425 E HA 0.127 4.476 4.350 -0.001 0.000 0.197 425 E C 0.769 177.491 176.600 0.202 0.000 1.022 425 E CA 0.128 56.627 56.400 0.165 0.000 0.890 425 E CB -0.046 29.721 29.700 0.112 0.000 0.918 425 E HN 0.452 nan 8.360 nan 0.000 0.496 426 K N 1.880 122.372 120.400 0.154 0.000 2.298 426 K HA 0.198 4.518 4.320 -0.001 0.000 0.280 426 K C 0.595 177.288 176.600 0.156 0.000 1.032 426 K CA -0.254 56.095 56.287 0.103 0.000 0.958 426 K CB 1.119 33.651 32.500 0.053 0.000 0.978 426 K HN 0.191 nan 8.250 nan 0.000 0.472 427 I N -0.030 120.508 120.570 -0.053 0.000 2.886 427 I HA 0.359 4.529 4.170 -0.001 0.000 0.299 427 I C -2.223 173.767 176.117 -0.212 0.000 1.044 427 I CA -2.415 58.700 61.300 -0.309 0.000 1.310 427 I CB 0.390 37.979 38.000 -0.685 0.000 1.441 427 I HN 0.351 nan 8.210 nan 0.000 0.578 428 P HA 0.267 nan 4.420 nan 0.000 0.274 428 P C -1.306 175.881 177.300 -0.188 0.000 1.260 428 P CA -0.520 62.491 63.100 -0.148 0.000 0.793 428 P CB 0.408 32.041 31.700 -0.112 0.000 1.048 429 R N -0.013 120.425 120.500 -0.104 0.000 2.534 429 R HA 0.515 4.854 4.340 -0.001 0.000 0.301 429 R C -1.562 174.704 176.300 -0.056 0.000 0.961 429 R CA -0.510 55.537 56.100 -0.088 0.000 0.871 429 R CB 0.554 30.831 30.300 -0.039 0.000 1.170 429 R HN 0.451 nan 8.270 nan 0.000 0.446 430 c N 6.344 124.898 118.600 -0.077 0.000 2.265 430 c HA 0.444 5.013 4.570 -0.001 0.000 0.332 430 c C -0.050 174.114 174.090 0.122 0.000 1.248 430 c CA -0.659 55.659 56.329 -0.019 0.000 1.727 430 c CB -0.476 41.935 42.510 -0.165 0.000 2.348 430 c HN 0.661 nan 8.230 nan 0.000 0.519 431 L N 5.303 126.645 121.223 0.198 0.000 2.344 431 L HA 0.472 4.812 4.340 -0.001 0.000 0.272 431 L C -2.300 174.750 176.870 0.300 0.000 1.035 431 L CA -1.917 53.067 54.840 0.240 0.000 0.807 431 L CB 0.773 42.911 42.059 0.131 0.000 1.237 431 L HN 0.272 nan 8.230 nan 0.000 0.442 432 P HA 0.044 nan 4.420 nan 0.000 0.268 432 P C -0.824 176.463 177.300 -0.021 0.000 1.204 432 P CA -0.116 62.949 63.100 -0.060 0.000 0.768 432 P CB 0.699 32.402 31.700 0.004 0.000 0.842 433 V N 4.106 123.978 119.914 -0.069 0.000 2.407 433 V HA 0.215 4.335 4.120 -0.001 0.000 0.278 433 V C 0.676 176.783 176.094 0.021 0.000 1.037 433 V CA -0.346 61.957 62.300 0.005 0.000 0.900 433 V CB 0.747 32.579 31.823 0.016 0.000 0.983 433 V HN 0.792 nan 8.190 nan 0.000 0.459 434 c N 2.893 121.519 118.600 0.043 0.000 2.364 434 c HA 0.846 5.416 4.570 -0.001 0.000 0.356 434 c C 1.481 175.623 174.090 0.087 0.000 1.201 434 c CA 0.039 56.404 56.329 0.061 0.000 2.227 434 c CB 0.239 42.774 42.510 0.042 0.000 2.387 434 c HN 1.644 nan 8.230 nan 0.000 0.546 435 G N 2.118 110.993 108.800 0.125 0.000 2.212 435 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.267 435 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.267 435 G C 0.001 175.081 174.900 0.300 0.000 1.002 435 G CA 0.851 46.069 45.100 0.197 0.000 0.729 435 G HN 0.956 nan 8.290 nan 0.000 0.517 436 K N 0.976 121.499 120.400 0.204 0.000 2.724 436 K HA 0.344 4.664 4.320 -0.001 0.000 0.198 436 K C -2.261 174.401 176.600 0.104 0.000 1.099 436 K CA -1.704 54.689 56.287 0.178 0.000 1.025 436 K CB 1.183 33.750 32.500 0.111 0.000 1.509 436 K HN 0.139 nan 8.250 nan 0.000 0.564 437 P HA -0.133 nan 4.420 nan 0.000 0.264 437 P C 0.622 177.889 177.300 -0.055 0.000 1.179 437 P CA 0.063 63.091 63.100 -0.121 0.000 0.763 437 P CB 0.938 32.406 31.700 -0.388 0.000 0.806 438 V N 1.712 121.603 119.914 -0.038 0.000 3.623 438 V HA 0.023 4.143 4.120 -0.001 0.000 0.271 438 V C 0.662 176.724 176.094 -0.053 0.000 1.248 438 V CA 1.044 63.346 62.300 0.005 0.000 1.156 438 V CB -1.118 30.778 31.823 0.121 0.000 0.870 438 V HN 0.633 nan 8.190 nan 0.000 0.453 439 N N 1.003 119.624 118.700 -0.132 0.000 2.666 439 N HA 0.252 4.991 4.740 -0.001 0.000 0.253 439 N C -2.827 172.524 175.510 -0.265 0.000 1.621 439 N CA -1.180 51.773 53.050 -0.162 0.000 0.785 439 N CB 1.255 39.638 38.487 -0.173 0.000 1.332 439 N HN 0.172 nan 8.380 nan 0.000 0.514 440 P HA 0.041 nan 4.420 nan 0.000 0.272 440 P C -0.019 177.111 177.300 -0.283 0.000 1.240 440 P CA -0.277 62.644 63.100 -0.299 0.000 0.791 440 P CB 1.070 32.760 31.700 -0.015 0.000 0.978 441 V N 1.757 121.425 119.914 -0.410 0.000 2.540 441 V HA -0.072 4.048 4.120 -0.001 0.000 0.297 441 V C 1.286 177.373 176.094 -0.011 0.000 1.024 441 V CA 0.421 62.547 62.300 -0.290 0.000 1.105 441 V CB -0.691 30.859 31.823 -0.454 0.000 0.938 441 V HN 0.610 nan 8.190 nan 0.000 0.482 442 E N 3.954 124.171 120.200 0.028 0.000 2.452 442 E HA -0.032 4.317 4.350 -0.001 0.000 0.261 442 E C 0.979 177.655 176.600 0.126 0.000 0.987 442 E CA -0.026 56.416 56.400 0.070 0.000 0.926 442 E CB 0.573 30.314 29.700 0.069 0.000 0.934 442 E HN 0.792 nan 8.360 nan 0.000 0.452 443 Q N 3.900 123.765 119.800 0.107 0.000 2.384 443 Q HA 0.054 4.393 4.340 -0.001 0.000 0.207 443 Q C 1.071 177.126 176.000 0.091 0.000 0.904 443 Q CA 0.057 55.930 55.803 0.118 0.000 0.933 443 Q CB 0.229 29.017 28.738 0.083 0.000 1.077 443 Q HN 0.424 nan 8.270 nan 0.000 0.522 444 R N 0.757 121.302 120.500 0.075 0.000 2.346 444 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 444 R C -0.122 176.217 176.300 0.066 0.000 1.015 444 R CA 0.496 56.631 56.100 0.058 0.000 1.058 444 R CB 0.097 30.424 30.300 0.045 0.000 0.921 444 R HN 0.417 nan 8.270 nan 0.000 0.475 445 Q N -0.367 119.488 119.800 0.092 0.000 2.379 445 Q HA 0.279 4.619 4.340 -0.001 0.000 0.278 445 Q C -1.013 175.058 176.000 0.119 0.000 1.068 445 Q CA -0.593 55.268 55.803 0.097 0.000 0.816 445 Q CB 2.521 31.325 28.738 0.110 0.000 1.387 445 Q HN 0.036 nan 8.270 nan 0.000 0.413 446 Q N 1.833 121.684 119.800 0.086 0.000 3.394 446 Q HA 0.329 4.668 4.340 -0.001 0.000 0.285 446 Q C -0.872 175.153 176.000 0.042 0.000 0.866 446 Q CA -0.082 55.762 55.803 0.069 0.000 0.844 446 Q CB 0.768 29.527 28.738 0.035 0.000 1.472 446 Q HN 0.560 nan 8.270 nan 0.000 0.401 447 I N 2.204 122.808 120.570 0.057 0.000 2.349 447 I HA 0.066 4.235 4.170 -0.001 0.000 0.302 447 I C 0.510 176.616 176.117 -0.019 0.000 1.180 447 I CA -0.055 61.257 61.300 0.019 0.000 1.405 447 I CB -0.146 37.869 38.000 0.025 0.000 1.474 447 I HN 0.370 nan 8.210 nan 0.000 0.632 448 I N 6.021 126.578 120.570 -0.021 0.000 3.089 448 I HA -0.093 4.076 4.170 -0.001 0.000 0.321 448 I C 1.324 177.413 176.117 -0.046 0.000 1.222 448 I CA 0.803 62.084 61.300 -0.032 0.000 1.452 448 I CB -0.766 37.223 38.000 -0.018 0.000 1.321 448 I HN 0.861 nan 8.210 nan 0.000 0.539 449 G N 4.232 112.998 108.800 -0.056 0.000 2.796 449 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.571 449 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.571 449 G C 0.115 174.935 174.900 -0.133 0.000 1.370 449 G CA -0.611 44.448 45.100 -0.069 0.000 0.856 449 G HN 1.134 nan 8.290 nan 0.000 0.538 450 G N -0.373 108.352 108.800 -0.126 0.000 2.380 450 G HA2 0.500 4.460 3.960 -0.001 0.000 0.242 450 G HA3 0.500 4.460 3.960 -0.001 0.000 0.242 450 G C 0.115 174.865 174.900 -0.250 0.000 1.298 450 G CA 0.702 45.690 45.100 -0.187 0.000 0.878 450 G HN 0.773 nan 8.290 nan 0.000 0.542 451 Q N 0.512 120.044 119.800 -0.447 0.000 2.433 451 Q HA 0.348 4.688 4.340 -0.001 0.000 0.279 451 Q C -0.494 175.386 176.000 -0.199 0.000 1.105 451 Q CA -1.000 54.559 55.803 -0.406 0.000 0.815 451 Q CB 2.657 30.953 28.738 -0.736 0.000 1.403 451 Q HN 0.529 nan 8.270 nan 0.000 0.435 452 K N 0.949 121.348 120.400 -0.000 0.000 2.339 452 K HA 0.388 4.707 4.320 -0.001 0.000 0.286 452 K C -0.752 176.032 176.600 0.306 0.000 1.050 452 K CA -0.091 56.261 56.287 0.110 0.000 0.956 452 K CB 0.691 33.240 32.500 0.083 0.000 0.990 452 K HN 0.700 nan 8.250 nan 0.000 0.475 453 A N 4.846 127.882 122.820 0.360 0.000 2.450 453 A HA 0.160 4.480 4.320 -0.001 0.000 0.255 453 A C -0.422 177.240 177.584 0.131 0.000 1.096 453 A CA -0.147 52.117 52.037 0.378 0.000 0.778 453 A CB 0.241 19.379 19.000 0.231 0.000 1.031 453 A HN 0.766 nan 8.150 nan 0.000 0.494 454 K N 1.969 122.395 120.400 0.043 0.000 2.090 454 K HA 0.398 4.717 4.320 -0.001 0.000 0.250 454 K C 0.137 176.650 176.600 -0.146 0.000 1.004 454 K CA -0.595 55.663 56.287 -0.049 0.000 0.919 454 K CB 0.607 33.066 32.500 -0.070 0.000 1.045 454 K HN 0.680 nan 8.250 nan 0.000 0.471 455 M N 1.129 120.628 119.600 -0.169 0.000 2.245 455 M HA 0.006 4.485 4.480 -0.001 0.000 0.344 455 M C 1.236 177.383 176.300 -0.257 0.000 1.170 455 M CA 1.143 56.301 55.300 -0.236 0.000 1.135 455 M CB 0.196 32.647 32.600 -0.249 0.000 1.574 455 M HN 1.072 nan 8.290 nan 0.000 0.452 456 G N 2.493 111.106 108.800 -0.311 0.000 2.253 456 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.251 456 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.251 456 G C 0.887 175.453 174.900 -0.557 0.000 0.998 456 G CA 0.417 45.304 45.100 -0.356 0.000 0.621 456 G HN 0.646 nan 8.290 nan 0.000 0.524 457 N N 0.142 118.461 118.700 -0.635 0.000 2.058 457 N HA 0.033 4.772 4.740 -0.001 0.000 0.191 457 N C 0.676 175.119 175.510 -1.778 0.000 1.037 457 N CA 1.367 53.754 53.050 -1.105 0.000 0.848 457 N CB -0.274 37.602 38.487 -1.017 0.000 1.021 457 N HN 0.453 nan 8.380 nan 0.000 0.422 458 F N 0.522 119.850 119.950 -1.036 0.000 2.523 458 F HA 0.348 4.874 4.527 -0.001 0.000 0.322 458 F C -1.621 173.288 175.800 -1.485 0.000 1.361 458 F CA -1.902 55.091 58.000 -1.678 0.000 1.151 458 F CB 1.501 39.842 39.000 -1.097 0.000 1.391 458 F HN -0.049 nan 8.300 nan 0.000 0.566 459 P HA -0.185 nan 4.420 nan 0.000 0.222 459 P C 0.917 177.985 177.300 -0.387 0.000 1.142 459 P CA 1.455 64.203 63.100 -0.588 0.000 0.788 459 P CB -0.147 31.308 31.700 -0.408 0.000 0.767 460 W N -0.638 120.625 121.300 -0.061 0.000 3.197 460 W HA 0.385 5.045 4.660 -0.000 0.000 0.274 460 W C 0.578 177.119 176.519 0.036 0.000 1.297 460 W CA -0.702 56.636 57.345 -0.012 0.000 1.662 460 W CB -1.521 27.936 29.460 -0.004 0.000 1.106 460 W HN -0.172 nan 8.180 nan 0.000 0.663 461 Q N 2.357 122.044 119.800 -0.189 0.000 2.274 461 Q HA 0.246 4.585 4.340 -0.001 0.000 0.280 461 Q C -0.794 175.301 176.000 0.159 0.000 1.047 461 Q CA 0.362 56.193 55.803 0.046 0.000 0.907 461 Q CB 0.818 29.514 28.738 -0.070 0.000 1.171 461 Q HN 0.146 nan 8.270 nan 0.000 0.381 462 V N 6.054 126.106 119.914 0.230 0.000 2.487 462 V HA 0.384 4.504 4.120 -0.001 0.000 0.298 462 V C -0.781 175.518 176.094 0.342 0.000 1.028 462 V CA -0.821 61.625 62.300 0.244 0.000 0.860 462 V CB 1.198 33.118 31.823 0.162 0.000 0.991 462 V HN 0.775 nan 8.190 nan 0.000 0.427 463 F N 3.979 124.100 119.950 0.286 0.000 2.391 463 F HA 0.625 5.152 4.527 -0.001 0.000 0.359 463 F C 0.345 176.300 175.800 0.259 0.000 1.122 463 F CA 0.283 58.462 58.000 0.299 0.000 1.120 463 F CB 1.242 40.342 39.000 0.166 0.000 1.142 463 F HN 0.524 nan 8.300 nan 0.000 0.483 464 T N 4.673 118.943 114.554 -0.473 0.000 2.918 464 T HA 0.405 4.754 4.350 -0.001 0.000 0.286 464 T C -1.211 173.155 174.700 -0.557 0.000 1.026 464 T CA -0.647 61.258 62.100 -0.325 0.000 1.031 464 T CB 0.913 69.698 68.868 -0.139 0.000 1.046 464 T HN 0.691 nan 8.240 nan 0.000 0.479 465 N N 3.268 121.845 118.700 -0.206 0.000 2.839 465 N HA 0.253 4.992 4.740 -0.001 0.000 0.230 465 N C 0.066 175.573 175.510 -0.004 0.000 1.388 465 N CA -0.338 52.646 53.050 -0.109 0.000 0.747 465 N CB 0.201 38.733 38.487 0.076 0.000 1.411 465 N HN 0.664 nan 8.380 nan 0.000 0.556 466 I N -1.359 119.197 120.570 -0.023 0.000 3.518 466 I HA 0.429 4.598 4.170 -0.001 0.000 0.260 466 I C -0.186 175.958 176.117 0.045 0.000 1.148 466 I CA 0.194 61.498 61.300 0.007 0.000 1.440 466 I CB 0.370 38.361 38.000 -0.015 0.000 1.485 466 I HN 0.295 nan 8.210 nan 0.000 0.456 467 H N 1.757 120.797 119.070 -0.049 0.000 2.500 467 H HA 0.483 5.038 4.556 -0.001 0.000 0.243 467 H C -0.361 174.962 175.328 -0.009 0.000 1.318 467 H CA 0.566 56.591 56.048 -0.038 0.000 1.077 467 H CB 0.131 29.856 29.762 -0.061 0.000 1.748 467 H HN 0.735 nan 8.280 nan 0.000 0.556 468 G N 1.450 110.207 108.800 -0.072 0.000 2.515 468 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.686 468 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.686 468 G C -1.197 173.683 174.900 -0.033 0.000 1.274 468 G CA -1.197 43.878 45.100 -0.041 0.000 0.874 468 G HN 0.292 nan 8.290 nan 0.000 0.631 469 R N -0.115 120.374 120.500 -0.018 0.000 2.522 469 R HA 0.562 4.902 4.340 -0.001 0.000 0.284 469 R C 1.046 177.299 176.300 -0.078 0.000 1.032 469 R CA 1.486 57.532 56.100 -0.090 0.000 1.049 469 R CB 0.766 31.103 30.300 0.061 0.000 0.956 469 R HN 1.391 nan 8.270 nan 0.000 0.422 470 G N -0.148 108.531 108.800 -0.201 0.000 2.727 470 G HA2 0.665 4.624 3.960 -0.001 0.000 0.289 470 G HA3 0.665 4.624 3.960 -0.001 0.000 0.289 470 G C -1.046 173.810 174.900 -0.074 0.000 1.418 470 G CA -0.365 44.689 45.100 -0.076 0.000 0.818 470 G HN 0.669 nan 8.290 nan 0.000 0.486 471 G N -2.222 106.598 108.800 0.033 0.000 3.140 471 G HA2 0.962 4.922 3.960 -0.001 0.000 0.271 471 G HA3 0.962 4.922 3.960 -0.001 0.000 0.271 471 G C -0.281 174.676 174.900 0.095 0.000 1.370 471 G CA -0.243 44.919 45.100 0.103 0.000 1.014 471 G HN 1.793 nan 8.290 nan 0.000 0.541 472 G N -2.399 106.489 108.800 0.147 0.000 2.328 472 G HA2 0.659 4.619 3.960 -0.001 0.000 0.295 472 G HA3 0.659 4.619 3.960 -0.001 0.000 0.295 472 G C -1.525 173.498 174.900 0.204 0.000 1.413 472 G CA 0.341 45.528 45.100 0.145 0.000 0.817 472 G HN 1.661 nan 8.290 nan 0.000 0.546 473 A N 0.226 123.167 122.820 0.203 0.000 2.343 473 A HA 0.743 5.063 4.320 -0.001 0.000 0.316 473 A C -0.242 177.469 177.584 0.212 0.000 1.104 473 A CA -0.645 51.550 52.037 0.264 0.000 0.768 473 A CB 1.584 20.709 19.000 0.207 0.000 1.213 473 A HN 1.435 nan 8.150 nan 0.000 0.456 474 L N 3.597 124.960 121.223 0.234 0.000 2.410 474 L HA 0.404 4.744 4.340 -0.001 0.000 0.273 474 L C -1.231 175.748 176.870 0.181 0.000 1.144 474 L CA 0.289 55.233 54.840 0.175 0.000 0.863 474 L CB 0.075 42.214 42.059 0.133 0.000 1.140 474 L HN 0.664 nan 8.230 nan 0.000 0.463 475 L N 5.566 126.906 121.223 0.195 0.000 2.333 475 L HA 0.548 4.887 4.340 -0.001 0.000 0.280 475 L C 0.888 177.900 176.870 0.237 0.000 1.004 475 L CA -0.066 54.882 54.840 0.180 0.000 0.820 475 L CB 1.571 43.724 42.059 0.157 0.000 1.247 475 L HN 0.938 nan 8.230 nan 0.000 0.416 476 G N 2.689 111.589 108.800 0.167 0.000 2.574 476 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.286 476 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.286 476 G C 0.394 175.391 174.900 0.162 0.000 1.212 476 G CA 0.619 45.827 45.100 0.179 0.000 0.979 476 G HN 0.667 nan 8.290 nan 0.000 0.557 477 D N 0.589 121.105 120.400 0.194 0.000 2.324 477 D HA 0.114 4.754 4.640 -0.001 0.000 0.212 477 D C 2.137 178.467 176.300 0.050 0.000 0.984 477 D CA 1.240 55.319 54.000 0.131 0.000 0.885 477 D CB 0.084 40.976 40.800 0.154 0.000 0.996 477 D HN 0.655 nan 8.370 nan 0.000 0.505 478 R N -1.324 119.177 120.500 0.001 0.000 2.599 478 R HA 0.285 4.625 4.340 -0.001 0.000 0.451 478 R C -1.163 174.774 176.300 -0.607 0.000 0.988 478 R CA -0.591 55.330 56.100 -0.299 0.000 1.085 478 R CB -0.687 29.358 30.300 -0.425 0.000 1.452 478 R HN -0.139 nan 8.270 nan 0.000 0.596 479 W N 2.228 123.534 121.300 0.010 0.000 2.883 479 W HA 0.548 5.207 4.660 -0.000 0.000 0.335 479 W C -0.244 176.287 176.519 0.020 0.000 1.083 479 W CA -1.108 56.243 57.345 0.010 0.000 1.233 479 W CB 1.549 31.013 29.460 0.006 0.000 1.412 479 W HN 0.065 nan 8.180 nan 0.000 0.490 480 I N 2.188 122.888 120.570 0.217 0.000 2.436 480 I HA 0.608 4.777 4.170 -0.001 0.000 0.289 480 I C -1.294 174.932 176.117 0.181 0.000 1.010 480 I CA -1.141 60.257 61.300 0.163 0.000 1.098 480 I CB 1.422 39.473 38.000 0.085 0.000 1.266 480 I HN 0.329 nan 8.210 nan 0.000 0.434 481 L N 6.420 127.746 121.223 0.171 0.000 2.326 481 L HA 0.703 5.042 4.340 -0.001 0.000 0.278 481 L C 0.045 176.990 176.870 0.125 0.000 1.092 481 L CA 0.944 55.877 54.840 0.156 0.000 0.810 481 L CB 1.410 43.555 42.059 0.142 0.000 1.153 481 L HN 0.988 nan 8.230 nan 0.000 0.439 482 T N 2.821 117.435 114.554 0.099 0.000 2.653 482 T HA 0.759 5.109 4.350 -0.001 0.000 0.306 482 T C -1.474 173.217 174.700 -0.016 0.000 1.426 482 T CA -0.037 62.091 62.100 0.047 0.000 1.008 482 T CB 0.644 69.529 68.868 0.028 0.000 1.692 482 T HN 0.910 nan 8.240 nan 0.000 0.483 483 A N 0.377 123.131 122.820 -0.110 0.000 2.293 483 A HA 0.795 5.115 4.320 -0.001 0.000 0.302 483 A C 1.445 178.850 177.584 -0.299 0.000 1.119 483 A CA 0.273 52.171 52.037 -0.231 0.000 0.823 483 A CB 0.501 19.248 19.000 -0.422 0.000 1.097 483 A HN 1.272 nan 8.150 nan 0.000 0.491 484 A N 0.523 123.109 122.820 -0.390 0.000 1.930 484 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 484 A C 1.736 179.022 177.584 -0.497 0.000 1.175 484 A CA 1.652 53.351 52.037 -0.564 0.000 0.627 484 A CB -1.082 17.218 19.000 -1.166 0.000 0.815 484 A HN 1.079 nan 8.150 nan 0.000 0.443 485 H N -2.159 116.678 119.070 -0.388 0.000 2.561 485 H HA -0.003 4.552 4.556 -0.001 0.000 0.278 485 H C 1.391 176.721 175.328 0.004 0.000 1.014 485 H CA 1.349 57.351 56.048 -0.076 0.000 1.211 485 H CB -0.402 29.425 29.762 0.108 0.000 1.365 485 H HN 0.303 nan 8.280 nan 0.000 0.594 486 T N 0.773 115.216 114.554 -0.185 0.000 3.014 486 T HA 0.107 4.456 4.350 -0.001 0.000 0.263 486 T C 2.053 176.729 174.700 -0.041 0.000 1.078 486 T CA 0.335 62.383 62.100 -0.086 0.000 1.135 486 T CB 0.122 68.878 68.868 -0.186 0.000 0.895 486 T HN 0.264 nan 8.240 nan 0.000 0.480 487 L N -1.201 119.984 121.223 -0.063 0.000 2.425 487 L HA 0.268 4.607 4.340 -0.001 0.000 0.215 487 L C -0.346 176.283 176.870 -0.402 0.000 1.065 487 L CA 0.454 55.201 54.840 -0.155 0.000 0.842 487 L CB 0.492 42.542 42.059 -0.015 0.000 1.033 487 L HN 0.168 nan 8.230 nan 0.000 0.474 488 Y N 0.608 120.864 120.300 -0.073 0.000 2.681 488 Y HA 0.319 4.869 4.550 -0.001 0.000 0.347 488 Y C -2.328 173.603 175.900 0.052 0.000 1.029 488 Y CA -3.156 54.931 58.100 -0.023 0.000 1.279 488 Y CB 0.311 38.825 38.460 0.089 0.000 1.096 488 Y HN -0.109 nan 8.280 nan 0.000 0.580 489 P HA 0.098 nan 4.420 nan 0.000 0.271 489 P C -0.343 177.004 177.300 0.078 0.000 1.216 489 P CA -0.232 62.940 63.100 0.119 0.000 0.776 489 P CB 1.626 33.386 31.700 0.101 0.000 0.881 490 K N 1.229 121.655 120.400 0.044 0.000 2.102 490 K HA 0.104 4.424 4.320 -0.001 0.000 0.244 490 K C 0.663 177.234 176.600 -0.048 0.000 1.021 490 K CA -0.406 55.835 56.287 -0.076 0.000 0.913 490 K CB 0.147 32.482 32.500 -0.276 0.000 1.062 490 K HN 0.460 nan 8.250 nan 0.000 0.485 491 E N 0.627 120.787 120.200 -0.067 0.000 2.971 491 E HA -0.317 4.033 4.350 -0.001 0.000 0.278 491 E C -0.063 176.606 176.600 0.114 0.000 1.009 491 E CA 0.805 57.205 56.400 0.000 0.000 0.862 491 E CB -1.599 28.098 29.700 -0.005 0.000 1.436 491 E HN 0.754 nan 8.360 nan 0.000 0.434 499 S N -0.312 115.375 115.700 -0.021 0.000 3.598 499 S HA -0.119 4.350 4.470 -0.001 0.000 0.602 499 S C -0.366 174.222 174.600 -0.020 0.000 0.614 499 S CA 0.574 58.767 58.200 -0.013 0.000 1.417 499 S CB -1.568 61.636 63.200 0.006 0.000 0.922 499 S HN 0.936 nan 8.310 nan 0.000 0.924 500 L N 4.725 125.926 121.223 -0.036 0.000 2.302 500 L HA 0.364 4.703 4.340 -0.001 0.000 0.285 500 L C -0.054 176.772 176.870 -0.073 0.000 1.090 500 L CA -0.679 54.132 54.840 -0.049 0.000 0.866 500 L CB 0.561 42.590 42.059 -0.050 0.000 1.244 500 L HN 0.462 nan 8.230 nan 0.000 0.435 501 D N 3.274 123.643 120.400 -0.052 0.000 2.316 501 D HA 0.332 4.972 4.640 -0.001 0.000 0.245 501 D C -0.305 175.862 176.300 -0.222 0.000 1.171 501 D CA 0.073 54.011 54.000 -0.103 0.000 0.856 501 D CB 2.106 42.988 40.800 0.135 0.000 1.090 501 D HN 0.027 nan 8.370 nan 0.000 0.476 502 V N 3.424 123.021 119.914 -0.529 0.000 2.588 502 V HA 0.519 4.639 4.120 -0.001 0.000 0.304 502 V C -0.560 175.132 176.094 -0.670 0.000 1.042 502 V CA -0.800 61.261 62.300 -0.398 0.000 0.877 502 V CB 1.094 32.821 31.823 -0.160 0.000 0.996 502 V HN 0.283 nan 8.190 nan 0.000 0.425 503 F N 4.798 124.896 119.950 0.247 0.000 2.593 503 F HA 0.923 5.449 4.527 -0.001 0.000 0.320 503 F C -0.327 175.597 175.800 0.207 0.000 1.060 503 F CA -0.871 57.293 58.000 0.274 0.000 0.940 503 F CB 1.896 41.051 39.000 0.258 0.000 1.268 503 F HN 0.224 nan 8.300 nan 0.000 0.475 504 L N -0.256 121.163 121.223 0.327 0.000 2.765 504 L HA 0.784 5.123 4.340 -0.001 0.000 0.263 504 L C 0.428 177.401 176.870 0.171 0.000 1.068 504 L CA -0.548 54.398 54.840 0.175 0.000 0.903 504 L CB 1.772 43.812 42.059 -0.033 0.000 1.512 504 L HN 0.771 nan 8.230 nan 0.000 0.404 505 G N -0.646 108.215 108.800 0.101 0.000 2.175 505 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 505 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 505 G C -0.280 174.687 174.900 0.112 0.000 0.982 505 G CA 0.579 45.725 45.100 0.077 0.000 0.641 505 G HN 0.976 nan 8.290 nan 0.000 0.527 506 H N -2.000 117.095 119.070 0.042 0.000 3.046 506 H HA 0.585 5.141 4.556 -0.001 0.000 0.361 506 H C 1.190 176.561 175.328 0.072 0.000 1.235 506 H CA 0.335 56.399 56.048 0.026 0.000 1.146 506 H CB 1.201 30.968 29.762 0.009 0.000 1.859 506 H HN -0.046 nan 8.280 nan 0.000 0.548 507 T N 0.933 115.429 114.554 -0.096 0.000 2.812 507 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 507 T C 0.699 175.617 174.700 0.365 0.000 1.042 507 T CA 0.714 62.871 62.100 0.094 0.000 1.140 507 T CB -0.303 68.517 68.868 -0.080 0.000 0.870 507 T HN 0.490 nan 8.240 nan 0.000 0.445 508 N N 1.223 120.265 118.700 0.570 0.000 2.514 508 N HA 0.067 4.806 4.740 -0.001 0.000 0.277 508 N C 1.207 176.707 175.510 -0.017 0.000 1.126 508 N CA -0.174 53.029 53.050 0.254 0.000 0.978 508 N CB 1.664 40.234 38.487 0.137 0.000 1.106 508 N HN -0.087 nan 8.380 nan 0.000 0.461 509 V N 3.768 123.556 119.914 -0.211 0.000 2.295 509 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 509 V C 2.406 178.179 176.094 -0.537 0.000 1.049 509 V CA 1.847 63.792 62.300 -0.592 0.000 1.024 509 V CB -0.720 30.669 31.823 -0.724 0.000 0.648 509 V HN 0.786 nan 8.190 nan 0.000 0.447 510 E N -0.130 119.832 120.200 -0.397 0.000 2.072 510 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 510 E C 2.231 178.625 176.600 -0.343 0.000 0.985 510 E CA 1.177 57.362 56.400 -0.359 0.000 0.801 510 E CB -0.024 29.501 29.700 -0.291 0.000 0.750 510 E HN 0.521 nan 8.360 nan 0.000 0.452 511 E N 0.721 120.699 120.200 -0.370 0.000 2.110 511 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 511 E C 2.265 178.647 176.600 -0.364 0.000 0.988 511 E CA 0.581 56.696 56.400 -0.474 0.000 0.804 511 E CB -0.244 28.863 29.700 -0.988 0.000 0.745 511 E HN 0.371 nan 8.360 nan 0.000 0.458 512 L N -0.023 121.023 121.223 -0.295 0.000 2.046 512 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 512 L C 2.576 179.353 176.870 -0.154 0.000 1.077 512 L CA 1.044 55.807 54.840 -0.129 0.000 0.747 512 L CB -0.224 41.731 42.059 -0.173 0.000 0.896 512 L HN 0.158 nan 8.230 nan 0.000 0.432 513 M N -1.134 118.203 119.600 -0.439 0.000 2.296 513 M HA -0.199 4.281 4.480 -0.001 0.000 0.265 513 M C 2.105 178.301 176.300 -0.173 0.000 1.064 513 M CA 1.485 56.463 55.300 -0.537 0.000 1.109 513 M CB -0.246 31.942 32.600 -0.687 0.000 1.396 513 M HN 0.115 nan 8.290 nan 0.000 0.430 514 K N 0.575 120.874 120.400 -0.169 0.000 2.155 514 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 514 K C 1.795 178.373 176.600 -0.037 0.000 1.052 514 K CA 0.856 57.081 56.287 -0.103 0.000 0.948 514 K CB -0.083 32.336 32.500 -0.134 0.000 0.728 514 K HN 0.312 nan 8.250 nan 0.000 0.448 515 L N 0.251 121.469 121.223 -0.008 0.000 2.265 515 L HA -0.088 4.251 4.340 -0.001 0.000 0.215 515 L C 0.757 177.678 176.870 0.084 0.000 1.117 515 L CA 0.567 55.440 54.840 0.054 0.000 0.782 515 L CB -0.420 41.705 42.059 0.110 0.000 0.914 515 L HN 0.379 nan 8.230 nan 0.000 0.441 516 G N 0.416 109.312 108.800 0.161 0.000 2.712 516 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 516 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 516 G C -0.407 174.564 174.900 0.118 0.000 1.181 516 G CA -0.388 44.797 45.100 0.141 0.000 0.762 516 G HN 0.338 nan 8.290 nan 0.000 0.641 517 N N 0.530 119.232 118.700 0.003 0.000 2.453 517 N HA 0.311 5.051 4.740 -0.001 0.000 0.253 517 N C -0.507 174.767 175.510 -0.394 0.000 1.252 517 N CA 0.248 53.056 53.050 -0.404 0.000 0.917 517 N CB 0.652 38.928 38.487 -0.351 0.000 1.117 517 N HN 0.635 nan 8.380 nan 0.000 0.442 518 H N -0.200 118.701 119.070 -0.281 0.000 2.638 518 H HA 0.413 4.968 4.556 -0.001 0.000 0.317 518 H C -2.085 173.146 175.328 -0.161 0.000 1.006 518 H CA -1.488 54.462 56.048 -0.164 0.000 1.222 518 H CB 1.198 30.882 29.762 -0.130 0.000 1.419 518 H HN 0.489 nan 8.280 nan 0.000 0.489 519 P HA -0.035 nan 4.420 nan 0.000 0.264 519 P C -0.318 176.949 177.300 -0.056 0.000 1.193 519 P CA 0.061 63.122 63.100 -0.065 0.000 0.763 519 P CB 0.579 32.240 31.700 -0.066 0.000 0.810 520 I N 4.197 124.732 120.570 -0.060 0.000 2.365 520 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 520 I C 1.717 177.798 176.117 -0.060 0.000 1.004 520 I CA 0.010 61.273 61.300 -0.063 0.000 1.311 520 I CB 0.965 38.936 38.000 -0.047 0.000 1.401 520 I HN 0.480 nan 8.210 nan 0.000 0.491 521 R N 5.863 126.314 120.500 -0.082 0.000 2.128 521 R HA 0.217 4.556 4.340 -0.001 0.000 0.211 521 R C 0.160 176.435 176.300 -0.042 0.000 1.067 521 R CA 0.625 56.684 56.100 -0.069 0.000 1.010 521 R CB 0.627 30.868 30.300 -0.099 0.000 0.922 521 R HN 0.600 nan 8.270 nan 0.000 0.457 522 R N -0.296 120.180 120.500 -0.040 0.000 2.680 522 R HA 0.419 4.759 4.340 -0.001 0.000 0.269 522 R C -1.741 174.587 176.300 0.048 0.000 1.026 522 R CA -0.881 55.227 56.100 0.014 0.000 0.889 522 R CB 2.851 33.171 30.300 0.033 0.000 1.241 522 R HN -0.095 nan 8.270 nan 0.000 0.463 523 V N 0.952 120.918 119.914 0.087 0.000 2.656 523 V HA 0.483 4.603 4.120 -0.001 0.000 0.307 523 V C -0.601 175.590 176.094 0.162 0.000 1.051 523 V CA -0.722 61.654 62.300 0.127 0.000 0.893 523 V CB 2.132 34.036 31.823 0.136 0.000 0.999 523 V HN 0.738 nan 8.190 nan 0.000 0.426 524 S N 2.907 118.731 115.700 0.208 0.000 2.707 524 S HA 0.555 5.025 4.470 -0.001 0.000 0.312 524 S C -0.486 174.353 174.600 0.399 0.000 1.116 524 S CA -0.451 57.909 58.200 0.266 0.000 1.078 524 S CB 1.611 64.924 63.200 0.188 0.000 0.997 524 S HN 0.459 nan 8.310 nan 0.000 0.477 525 V N 4.683 124.769 119.914 0.287 0.000 2.439 525 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 525 V C 0.623 176.816 176.094 0.165 0.000 1.039 525 V CA -0.774 61.632 62.300 0.175 0.000 0.913 525 V CB 0.997 32.806 31.823 -0.023 0.000 0.983 525 V HN 0.834 nan 8.190 nan 0.000 0.460 526 H N 8.514 127.454 119.070 -0.217 0.000 2.964 526 H HA 0.072 4.627 4.556 -0.001 0.000 0.328 526 H C -1.394 173.794 175.328 -0.234 0.000 1.030 526 H CA -1.193 54.477 56.048 -0.631 0.000 1.445 526 H CB 1.787 30.881 29.762 -1.113 0.000 1.449 526 H HN 0.421 nan 8.280 nan 0.000 0.581 527 P HA -0.229 nan 4.420 nan 0.000 0.218 527 P C 0.698 177.911 177.300 -0.145 0.000 1.150 527 P CA 1.335 64.237 63.100 -0.329 0.000 0.841 527 P CB 0.525 32.006 31.700 -0.364 0.000 0.784 528 D N -0.809 119.601 120.400 0.017 0.000 2.075 528 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 528 D C 0.900 177.238 176.300 0.062 0.000 0.985 528 D CA 0.516 54.592 54.000 0.127 0.000 0.834 528 D CB -1.612 39.357 40.800 0.281 0.000 0.987 528 D HN 0.157 nan 8.370 nan 0.000 0.452 529 Y N 2.166 122.469 120.300 0.004 0.000 2.914 529 Y HA -0.243 4.307 4.550 -0.001 0.000 0.381 529 Y C 0.126 175.951 175.900 -0.125 0.000 1.223 529 Y CA 0.672 58.720 58.100 -0.086 0.000 1.612 529 Y CB -0.025 38.372 38.460 -0.105 0.000 1.092 529 Y HN -0.122 nan 8.280 nan 0.000 0.549 530 R N 5.921 125.920 120.500 -0.835 0.000 2.439 530 R HA 0.130 4.470 4.340 -0.001 0.000 0.310 530 R C 0.707 176.437 176.300 -0.950 0.000 0.955 530 R CA -0.360 55.340 56.100 -0.667 0.000 0.853 530 R CB 1.519 31.593 30.300 -0.376 0.000 1.171 530 R HN 0.847 nan 8.270 nan 0.000 0.449 531 Q N 1.793 121.176 119.800 -0.694 0.000 2.339 531 Q HA -0.025 4.315 4.340 -0.001 0.000 0.205 531 Q C 0.128 175.962 176.000 -0.277 0.000 0.925 531 Q CA 0.743 56.268 55.803 -0.463 0.000 0.898 531 Q CB 0.411 29.101 28.738 -0.081 0.000 1.013 531 Q HN 0.520 nan 8.270 nan 0.000 0.504 532 D N 1.805 122.076 120.400 -0.216 0.000 2.178 532 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 532 D C -0.141 176.054 176.300 -0.175 0.000 0.980 532 D CA 0.888 54.800 54.000 -0.146 0.000 0.842 532 D CB 0.061 40.795 40.800 -0.109 0.000 0.948 532 D HN 0.489 nan 8.370 nan 0.000 0.472 533 E N 1.317 121.376 120.200 -0.234 0.000 2.070 533 E HA 0.061 4.410 4.350 -0.001 0.000 0.282 533 E C 1.354 177.784 176.600 -0.284 0.000 1.104 533 E CA -0.228 56.040 56.400 -0.219 0.000 0.876 533 E CB 1.006 30.580 29.700 -0.210 0.000 1.055 533 E HN 0.059 nan 8.360 nan 0.000 0.401 534 S N 3.729 119.295 115.700 -0.224 0.000 2.509 534 S HA -0.304 4.166 4.470 -0.001 0.000 0.285 534 S C 0.370 174.569 174.600 -0.669 0.000 1.185 534 S CA 1.544 59.555 58.200 -0.314 0.000 1.152 534 S CB -0.463 62.728 63.200 -0.016 0.000 1.088 534 S HN 0.574 nan 8.310 nan 0.000 0.446 535 Y N 0.757 120.929 120.300 -0.214 0.000 2.287 535 Y HA 0.460 5.010 4.550 -0.001 0.000 0.321 535 Y C 0.165 175.905 175.900 -0.267 0.000 1.173 535 Y CA -0.886 57.048 58.100 -0.276 0.000 1.124 535 Y CB 1.464 39.805 38.460 -0.198 0.000 1.201 535 Y HN 0.127 nan 8.280 nan 0.000 0.421 536 N N 0.720 119.257 118.700 -0.272 0.000 2.354 536 N HA 0.130 4.870 4.740 -0.001 0.000 0.253 536 N C 0.028 175.507 175.510 -0.051 0.000 1.096 536 N CA -0.288 52.667 53.050 -0.157 0.000 0.820 536 N CB 0.246 38.595 38.487 -0.231 0.000 1.610 536 N HN 0.483 nan 8.380 nan 0.000 0.501 537 F N 0.667 120.534 119.950 -0.139 0.000 3.087 537 F HA -0.245 4.282 4.527 -0.001 0.000 0.286 537 F C -0.234 175.587 175.800 0.035 0.000 0.810 537 F CA 0.689 58.663 58.000 -0.042 0.000 1.024 537 F CB -1.635 37.259 39.000 -0.178 0.000 1.278 537 F HN 0.013 nan 8.300 nan 0.000 0.433 538 E N 0.009 120.268 120.200 0.097 0.000 2.301 538 E HA 0.507 4.856 4.350 -0.001 0.000 0.275 538 E C 1.015 177.691 176.600 0.126 0.000 1.030 538 E CA 0.630 57.101 56.400 0.119 0.000 0.852 538 E CB 0.998 30.740 29.700 0.070 0.000 1.060 538 E HN 0.274 nan 8.360 nan 0.000 0.401 539 G N 3.010 111.877 108.800 0.112 0.000 2.153 539 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.252 539 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.252 539 G C 0.012 174.910 174.900 -0.003 0.000 0.994 539 G CA 0.319 45.436 45.100 0.027 0.000 0.698 539 G HN 0.584 nan 8.290 nan 0.000 0.521 540 D N 0.396 120.812 120.400 0.027 0.000 2.551 540 D HA 0.518 5.157 4.640 -0.001 0.000 0.223 540 D C 0.323 176.508 176.300 -0.192 0.000 1.144 540 D CA 0.071 54.074 54.000 0.005 0.000 1.025 540 D CB -0.429 40.533 40.800 0.269 0.000 1.085 540 D HN 0.636 nan 8.370 nan 0.000 0.506 541 I N 0.791 121.184 120.570 -0.295 0.000 2.785 541 I HA 0.620 4.790 4.170 -0.001 0.000 0.293 541 I C -2.053 173.990 176.117 -0.123 0.000 1.446 541 I CA -0.482 60.666 61.300 -0.254 0.000 1.028 541 I CB 1.482 39.188 38.000 -0.490 0.000 1.349 541 I HN 0.269 nan 8.210 nan 0.000 0.438 542 A N 6.862 129.712 122.820 0.050 0.000 2.594 542 A HA 0.874 5.193 4.320 -0.001 0.000 0.291 542 A C -2.242 175.511 177.584 0.280 0.000 1.105 542 A CA -0.621 51.541 52.037 0.209 0.000 0.694 542 A CB 2.077 21.132 19.000 0.092 0.000 1.291 542 A HN 0.666 nan 8.150 nan 0.000 0.410 543 L N 0.905 122.315 121.223 0.312 0.000 2.408 543 L HA 0.582 4.921 4.340 -0.001 0.000 0.268 543 L C -1.342 175.671 176.870 0.239 0.000 0.986 543 L CA -0.551 54.447 54.840 0.263 0.000 0.820 543 L CB 1.852 44.029 42.059 0.197 0.000 1.303 543 L HN 0.652 nan 8.230 nan 0.000 0.411 544 L N 3.036 124.388 121.223 0.216 0.000 2.341 544 L HA 0.517 4.856 4.340 -0.001 0.000 0.278 544 L C -0.345 176.545 176.870 0.034 0.000 1.005 544 L CA -0.532 54.376 54.840 0.113 0.000 0.818 544 L CB 2.163 44.254 42.059 0.052 0.000 1.259 544 L HN 0.566 nan 8.230 nan 0.000 0.418 545 E N 3.437 123.558 120.200 -0.132 0.000 2.133 545 E HA 0.401 4.751 4.350 -0.001 0.000 0.274 545 E C -1.040 175.338 176.600 -0.370 0.000 0.930 545 E CA -0.727 55.347 56.400 -0.543 0.000 0.770 545 E CB 1.429 30.727 29.700 -0.669 0.000 1.104 545 E HN 0.485 nan 8.360 nan 0.000 0.403 546 L N 4.039 125.022 121.223 -0.401 0.000 2.410 546 L HA 0.025 4.364 4.340 -0.001 0.000 0.273 546 L C 1.591 178.341 176.870 -0.200 0.000 1.152 546 L CA -0.136 54.570 54.840 -0.224 0.000 0.855 546 L CB 0.622 42.577 42.059 -0.174 0.000 1.129 546 L HN 0.688 nan 8.230 nan 0.000 0.463 547 E N 3.100 123.228 120.200 -0.120 0.000 2.085 547 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 547 E C 0.123 176.673 176.600 -0.083 0.000 0.994 547 E CA 1.531 57.874 56.400 -0.096 0.000 0.801 547 E CB 0.256 29.916 29.700 -0.065 0.000 0.743 547 E HN 0.596 nan 8.360 nan 0.000 0.453 548 N N -0.572 118.094 118.700 -0.058 0.000 2.381 548 N HA 0.230 4.969 4.740 -0.001 0.000 0.294 548 N C -1.114 174.382 175.510 -0.024 0.000 1.216 548 N CA -0.085 52.944 53.050 -0.034 0.000 0.803 548 N CB 1.769 40.248 38.487 -0.012 0.000 1.372 548 N HN 0.144 nan 8.380 nan 0.000 0.500 549 S N -0.871 114.824 115.700 -0.009 0.000 2.617 549 S HA 0.574 5.043 4.470 -0.001 0.000 0.283 549 S C 0.360 174.992 174.600 0.054 0.000 1.189 549 S CA -0.739 57.464 58.200 0.005 0.000 1.036 549 S CB 0.906 64.118 63.200 0.020 0.000 1.014 549 S HN 0.377 nan 8.310 nan 0.000 0.522 550 V N 0.026 119.973 119.914 0.055 0.000 2.997 550 V HA 0.674 4.793 4.120 -0.001 0.000 0.311 550 V C 0.075 176.234 176.094 0.108 0.000 1.066 550 V CA -0.609 61.738 62.300 0.079 0.000 1.039 550 V CB 0.930 32.757 31.823 0.007 0.000 1.081 550 V HN 0.911 nan 8.190 nan 0.000 0.467 551 T N 4.555 119.175 114.554 0.110 0.000 2.749 551 T HA 0.555 4.905 4.350 -0.001 0.000 0.287 551 T C 0.067 174.825 174.700 0.098 0.000 0.970 551 T CA -0.255 61.940 62.100 0.159 0.000 0.980 551 T CB 0.536 69.476 68.868 0.119 0.000 0.924 551 T HN 0.604 nan 8.240 nan 0.000 0.456 552 L N 2.531 123.834 121.223 0.132 0.000 2.476 552 L HA 0.657 4.997 4.340 -0.001 0.000 0.264 552 L C 1.170 177.880 176.870 -0.268 0.000 1.224 552 L CA -0.146 54.623 54.840 -0.119 0.000 0.821 552 L CB 0.111 41.946 42.059 -0.373 0.000 1.101 552 L HN 0.840 nan 8.230 nan 0.000 0.488 553 G N -0.327 108.109 108.800 -0.606 0.000 2.321 553 G HA2 0.196 4.156 3.960 -0.001 0.000 0.296 553 G HA3 0.196 4.156 3.960 -0.001 0.000 0.296 553 G C -2.666 171.705 174.900 -0.882 0.000 1.287 553 G CA -0.274 44.158 45.100 -1.114 0.000 0.846 553 G HN 0.328 nan 8.290 nan 0.000 0.508 554 P HA -0.048 nan 4.420 nan 0.000 0.219 554 P C 0.510 177.687 177.300 -0.206 0.000 1.146 554 P CA 1.037 64.013 63.100 -0.208 0.000 0.808 554 P CB 0.174 31.830 31.700 -0.074 0.000 0.779 555 N N -0.744 117.825 118.700 -0.218 0.000 2.204 555 N HA 0.179 4.918 4.740 -0.001 0.000 0.219 555 N C 0.080 175.481 175.510 -0.182 0.000 1.151 555 N CA 0.024 52.952 53.050 -0.203 0.000 0.867 555 N CB 1.032 39.418 38.487 -0.168 0.000 1.043 555 N HN 0.198 nan 8.380 nan 0.000 0.516 556 L N 1.360 122.471 121.223 -0.188 0.000 2.617 556 L HA 0.425 4.764 4.340 -0.001 0.000 0.259 556 L C -1.833 174.960 176.870 -0.128 0.000 0.995 556 L CA -0.104 54.656 54.840 -0.135 0.000 0.899 556 L CB 0.882 42.882 42.059 -0.097 0.000 1.181 556 L HN -0.132 nan 8.230 nan 0.000 0.437 557 L N 4.317 125.494 121.223 -0.076 0.000 2.424 557 L HA 0.672 5.012 4.340 -0.001 0.000 0.258 557 L C -2.520 174.416 176.870 0.110 0.000 0.995 557 L CA -1.784 53.049 54.840 -0.011 0.000 0.821 557 L CB 3.012 45.074 42.059 0.006 0.000 1.383 557 L HN 0.311 nan 8.230 nan 0.000 0.410 558 P HA 0.350 nan 4.420 nan 0.000 0.278 558 P C -0.987 176.432 177.300 0.199 0.000 1.258 558 P CA -0.332 62.866 63.100 0.164 0.000 0.811 558 P CB 1.159 32.918 31.700 0.098 0.000 1.063 559 I N 0.348 120.984 120.570 0.110 0.000 2.707 559 I HA 0.336 4.505 4.170 -0.001 0.000 0.309 559 I C -0.380 175.681 176.117 -0.093 0.000 1.001 559 I CA -0.845 60.372 61.300 -0.138 0.000 1.129 559 I CB 1.150 38.792 38.000 -0.597 0.000 1.308 559 I HN 0.335 nan 8.210 nan 0.000 0.466 560 c N 4.961 123.486 118.600 -0.125 0.000 2.362 560 c HA 0.477 5.046 4.570 -0.001 0.000 0.363 560 c C 0.133 174.165 174.090 -0.097 0.000 1.220 560 c CA -0.694 55.591 56.329 -0.074 0.000 2.379 560 c CB 0.797 43.276 42.510 -0.052 0.000 2.351 560 c HN 0.491 nan 8.230 nan 0.000 0.582 561 L N 3.471 124.663 121.223 -0.052 0.000 2.343 561 L HA 0.435 4.774 4.340 -0.001 0.000 0.275 561 L C -1.770 175.071 176.870 -0.048 0.000 1.056 561 L CA -1.218 53.602 54.840 -0.034 0.000 0.804 561 L CB 1.154 43.218 42.059 0.009 0.000 1.203 561 L HN 0.492 nan 8.230 nan 0.000 0.440 562 P HA 0.164 nan 4.420 nan 0.000 0.276 562 P C -1.077 176.296 177.300 0.121 0.000 1.252 562 P CA -0.145 62.927 63.100 -0.046 0.000 0.802 562 P CB 1.458 33.101 31.700 -0.095 0.000 1.035 563 D N -2.205 118.332 120.400 0.228 0.000 2.489 563 D HA 0.016 4.656 4.640 -0.001 0.000 0.343 563 D C -0.318 176.072 176.300 0.151 0.000 1.295 563 D CA -0.003 54.097 54.000 0.166 0.000 0.908 563 D CB -0.782 40.088 40.800 0.116 0.000 1.382 563 D HN 0.250 nan 8.370 nan 0.000 0.468 564 N N 0.870 119.686 118.700 0.193 0.000 2.346 564 N HA 0.126 4.865 4.740 -0.001 0.000 0.289 564 N C 0.040 175.573 175.510 0.038 0.000 1.027 564 N CA -0.211 52.859 53.050 0.033 0.000 0.864 564 N CB 2.292 40.696 38.487 -0.138 0.000 1.370 564 N HN -0.242 nan 8.380 nan 0.000 0.481 565 D N 1.564 121.994 120.400 0.050 0.000 2.228 565 D HA -0.154 4.485 4.640 -0.001 0.000 0.203 565 D C 1.299 177.617 176.300 0.030 0.000 0.988 565 D CA 1.618 55.686 54.000 0.113 0.000 0.864 565 D CB 0.188 41.035 40.800 0.079 0.000 0.928 565 D HN 0.794 nan 8.370 nan 0.000 0.469 566 T N -2.290 112.175 114.554 -0.148 0.000 3.052 566 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 566 T C 1.805 176.310 174.700 -0.325 0.000 1.147 566 T CA 0.361 62.324 62.100 -0.227 0.000 1.089 566 T CB -0.918 67.773 68.868 -0.295 0.000 0.875 566 T HN 0.142 nan 8.240 nan 0.000 0.541 567 F N 0.575 120.320 119.950 -0.342 0.000 2.771 567 F HA 0.182 4.708 4.527 -0.001 0.000 0.299 567 F C 0.664 175.907 175.800 -0.927 0.000 1.177 567 F CA 0.055 57.683 58.000 -0.621 0.000 1.450 567 F CB -0.212 38.325 39.000 -0.772 0.000 1.114 567 F HN 0.275 nan 8.300 nan 0.000 0.587 568 Y N -1.826 118.426 120.300 -0.080 0.000 2.707 568 Y HA 0.180 4.730 4.550 -0.001 0.000 0.249 568 Y C -0.001 175.823 175.900 -0.126 0.000 1.166 568 Y CA -1.235 56.732 58.100 -0.221 0.000 1.184 568 Y CB -0.134 38.166 38.460 -0.267 0.000 1.240 568 Y HN -0.227 nan 8.280 nan 0.000 0.547 569 D N 1.592 121.988 120.400 -0.006 0.000 2.424 569 D HA 0.081 4.721 4.640 -0.001 0.000 0.244 569 D C 0.393 176.701 176.300 0.013 0.000 1.134 569 D CA 0.310 54.308 54.000 -0.003 0.000 0.881 569 D CB 1.042 41.818 40.800 -0.040 0.000 1.191 569 D HN 0.167 nan 8.370 nan 0.000 0.445 570 L N 1.254 122.492 121.223 0.026 0.000 2.506 570 L HA 0.106 4.446 4.340 -0.001 0.000 0.281 570 L C 1.833 178.723 176.870 0.034 0.000 1.228 570 L CA 0.487 55.351 54.840 0.040 0.000 0.850 570 L CB 0.080 42.162 42.059 0.039 0.000 1.110 570 L HN 0.787 nan 8.230 nan 0.000 0.496 571 G N 2.385 111.215 108.800 0.050 0.000 2.184 571 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.264 571 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.264 571 G C -0.156 174.764 174.900 0.033 0.000 0.975 571 G CA 0.368 45.490 45.100 0.037 0.000 0.642 571 G HN 0.504 nan 8.290 nan 0.000 0.536 572 L N 2.481 123.730 121.223 0.043 0.000 2.319 572 L HA 0.665 5.005 4.340 -0.001 0.000 0.280 572 L C 0.789 177.722 176.870 0.104 0.000 1.099 572 L CA -0.620 54.249 54.840 0.048 0.000 0.828 572 L CB 0.386 42.464 42.059 0.032 0.000 1.150 572 L HN 0.172 nan 8.230 nan 0.000 0.442 573 M N 4.899 124.535 119.600 0.060 0.000 2.217 573 M HA 0.447 4.927 4.480 -0.001 0.000 0.354 573 M C 0.526 176.844 176.300 0.029 0.000 1.225 573 M CA 0.063 55.386 55.300 0.038 0.000 1.137 573 M CB 0.354 32.924 32.600 -0.049 0.000 1.576 573 M HN 0.837 nan 8.290 nan 0.000 0.461 574 G N 2.213 110.994 108.800 -0.031 0.000 3.022 574 G HA2 0.744 4.704 3.960 -0.001 0.000 0.284 574 G HA3 0.744 4.704 3.960 -0.001 0.000 0.284 574 G C -2.126 172.464 174.900 -0.516 0.000 1.375 574 G CA -0.386 44.514 45.100 -0.333 0.000 0.902 574 G HN 0.554 nan 8.290 nan 0.000 0.538 575 Y N -1.827 118.201 120.300 -0.455 0.000 2.536 575 Y HA 0.688 5.237 4.550 -0.001 0.000 0.347 575 Y C -0.145 175.636 175.900 -0.198 0.000 1.000 575 Y CA -0.798 57.252 58.100 -0.084 0.000 1.051 575 Y CB 2.826 41.508 38.460 0.371 0.000 1.259 575 Y HN 0.355 nan 8.280 nan 0.000 0.468 576 V N 1.869 121.875 119.914 0.152 0.000 2.760 576 V HA 0.682 4.802 4.120 -0.001 0.000 0.309 576 V C -1.180 174.905 176.094 -0.014 0.000 1.077 576 V CA -0.789 61.574 62.300 0.105 0.000 0.910 576 V CB 2.221 34.188 31.823 0.240 0.000 1.008 576 V HN 0.828 nan 8.190 nan 0.000 0.424 577 S N 2.447 118.072 115.700 -0.126 0.000 2.549 577 S HA 1.016 5.485 4.470 -0.001 0.000 0.280 577 S C -0.357 174.140 174.600 -0.172 0.000 1.109 577 S CA -0.170 57.858 58.200 -0.286 0.000 0.905 577 S CB 2.279 65.027 63.200 -0.753 0.000 1.081 577 S HN 1.535 nan 8.310 nan 0.000 0.477 578 G N 0.373 109.031 108.800 -0.237 0.000 2.495 578 G HA2 0.553 4.513 3.960 -0.001 0.000 0.294 578 G HA3 0.553 4.513 3.960 -0.001 0.000 0.294 578 G C -2.056 172.645 174.900 -0.333 0.000 1.397 578 G CA -0.876 44.099 45.100 -0.210 0.000 0.790 578 G HN 0.549 nan 8.290 nan 0.000 0.486 579 F N 1.748 121.783 119.950 0.142 0.000 2.291 579 F HA 0.604 5.130 4.527 -0.001 0.000 0.368 579 F C 1.037 176.900 175.800 0.106 0.000 1.085 579 F CA 0.509 58.592 58.000 0.139 0.000 1.165 579 F CB 1.141 40.273 39.000 0.221 0.000 1.429 579 F HN 1.215 nan 8.300 nan 0.000 0.503 587 A N 1.975 124.910 122.820 0.191 0.000 2.387 587 A HA 0.370 4.690 4.320 -0.001 0.000 0.234 587 A C 1.186 178.845 177.584 0.125 0.000 1.253 587 A CA 0.488 52.569 52.037 0.073 0.000 0.894 587 A CB -0.452 18.644 19.000 0.160 0.000 0.963 587 A HN 0.881 nan 8.150 nan 0.000 0.508 588 H N -0.508 118.603 119.070 0.068 0.000 4.843 588 H HA -0.133 4.422 4.556 -0.001 0.000 0.075 588 H C -0.412 174.977 175.328 0.101 0.000 0.584 588 H CA 1.365 57.423 56.048 0.017 0.000 1.038 588 H CB -1.236 28.534 29.762 0.013 0.000 0.452 588 H HN 0.569 nan 8.280 nan 0.000 0.765 589 D N 0.334 120.935 120.400 0.335 0.000 2.575 589 D HA 0.413 5.052 4.640 -0.001 0.000 0.236 589 D C 0.001 176.473 176.300 0.286 0.000 1.075 589 D CA -0.802 53.387 54.000 0.315 0.000 0.860 589 D CB 2.511 43.425 40.800 0.189 0.000 1.475 589 D HN 0.016 nan 8.370 nan 0.000 0.474 590 L N 2.170 123.475 121.223 0.137 0.000 2.410 590 L HA 0.240 4.579 4.340 -0.001 0.000 0.273 590 L C 0.076 176.885 176.870 -0.101 0.000 1.152 590 L CA 0.360 55.005 54.840 -0.326 0.000 0.855 590 L CB 0.151 41.883 42.059 -0.545 0.000 1.129 590 L HN 0.290 nan 8.230 nan 0.000 0.463 591 R N 4.778 125.205 120.500 -0.123 0.000 2.939 591 R HA 0.756 5.095 4.340 -0.001 0.000 0.254 591 R C -1.311 175.022 176.300 0.056 0.000 1.123 591 R CA -0.755 55.356 56.100 0.019 0.000 1.020 591 R CB 1.582 31.869 30.300 -0.022 0.000 1.206 591 R HN 0.613 nan 8.270 nan 0.000 0.491 592 F N -2.362 117.525 119.950 -0.104 0.000 2.645 592 F HA 0.745 5.272 4.527 -0.001 0.000 0.310 592 F C -1.576 174.243 175.800 0.030 0.000 1.102 592 F CA -1.208 56.720 58.000 -0.120 0.000 0.952 592 F CB 1.488 40.336 39.000 -0.254 0.000 1.326 592 F HN 0.145 nan 8.300 nan 0.000 0.456 593 V N 1.932 121.915 119.914 0.115 0.000 2.789 593 V HA 0.543 4.663 4.120 -0.001 0.000 0.311 593 V C -0.916 175.246 176.094 0.112 0.000 1.073 593 V CA -0.872 61.444 62.300 0.026 0.000 0.921 593 V CB 2.143 33.981 31.823 0.025 0.000 1.009 593 V HN 0.877 nan 8.190 nan 0.000 0.426 594 R N 4.374 124.851 120.500 -0.038 0.000 2.215 594 R HA 0.704 5.043 4.340 -0.001 0.000 0.336 594 R C -1.420 174.796 176.300 -0.140 0.000 0.996 594 R CA -0.447 55.471 56.100 -0.303 0.000 0.847 594 R CB 0.658 30.725 30.300 -0.387 0.000 1.127 594 R HN 0.564 nan 8.270 nan 0.000 0.465 595 L N 3.111 124.299 121.223 -0.058 0.000 2.327 595 L HA 0.805 5.145 4.340 -0.001 0.000 0.258 595 L C -2.832 174.122 176.870 0.139 0.000 1.024 595 L CA -2.978 51.896 54.840 0.058 0.000 0.825 595 L CB 0.967 43.116 42.059 0.150 0.000 1.386 595 L HN 0.437 nan 8.230 nan 0.000 0.417 596 P HA 0.371 nan 4.420 nan 0.000 0.289 596 P C -0.928 176.485 177.300 0.188 0.000 1.293 596 P CA -0.681 62.508 63.100 0.148 0.000 0.897 596 P CB 2.051 33.786 31.700 0.059 0.000 1.166 597 V N 1.634 121.651 119.914 0.170 0.000 2.485 597 V HA 0.248 4.368 4.120 -0.001 0.000 0.287 597 V C 1.058 177.244 176.094 0.153 0.000 1.022 597 V CA 0.392 62.777 62.300 0.142 0.000 1.067 597 V CB -0.323 31.543 31.823 0.071 0.000 0.967 597 V HN 0.727 nan 8.190 nan 0.000 0.479 598 A N 4.505 127.438 122.820 0.189 0.000 2.269 598 A HA 0.529 4.848 4.320 -0.001 0.000 0.319 598 A C 0.238 177.882 177.584 0.100 0.000 1.110 598 A CA -0.756 51.392 52.037 0.186 0.000 0.847 598 A CB 0.294 19.490 19.000 0.327 0.000 1.161 598 A HN 0.853 nan 8.150 nan 0.000 0.497 599 N N 1.351 120.088 118.700 0.061 0.000 2.447 599 N HA 0.137 4.877 4.740 -0.001 0.000 0.263 599 N C -1.141 174.337 175.510 -0.053 0.000 1.226 599 N CA -1.022 52.033 53.050 0.010 0.000 0.906 599 N CB 0.760 39.247 38.487 0.001 0.000 1.060 599 N HN 0.341 nan 8.380 nan 0.000 0.468 600 P HA -0.312 nan 4.420 nan 0.000 0.218 600 P C 0.548 177.767 177.300 -0.136 0.000 1.152 600 P CA 1.693 64.741 63.100 -0.086 0.000 0.857 600 P CB 0.215 31.898 31.700 -0.029 0.000 0.787 601 Q N -0.263 119.475 119.800 -0.103 0.000 2.096 601 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 601 Q C 2.537 178.417 176.000 -0.200 0.000 0.982 601 Q CA 1.783 57.520 55.803 -0.110 0.000 0.850 601 Q CB -0.804 27.888 28.738 -0.076 0.000 0.901 601 Q HN 0.234 nan 8.270 nan 0.000 0.422 602 A N 0.583 123.231 122.820 -0.285 0.000 1.929 602 A HA -0.310 4.010 4.320 -0.001 0.000 0.221 602 A C 2.330 179.549 177.584 -0.609 0.000 1.211 602 A CA 2.026 53.721 52.037 -0.570 0.000 0.657 602 A CB -1.201 17.327 19.000 -0.786 0.000 0.827 602 A HN 0.552 nan 8.150 nan 0.000 0.462 603 c N -1.628 116.658 118.600 -0.523 0.000 2.492 603 c HA 0.053 4.623 4.570 -0.001 0.000 0.279 603 c C 2.524 176.540 174.090 -0.122 0.000 1.335 603 c CA 0.533 56.543 56.329 -0.531 0.000 1.734 603 c CB -1.165 40.471 42.510 -1.458 0.000 2.027 603 c HN 0.697 nan 8.230 nan 0.000 0.496 604 E N 1.042 121.177 120.200 -0.108 0.000 2.055 604 E HA -0.189 4.161 4.350 -0.001 0.000 0.209 604 E C 0.859 177.480 176.600 0.034 0.000 1.036 604 E CA 0.914 57.332 56.400 0.029 0.000 0.849 604 E CB -0.424 29.270 29.700 -0.010 0.000 0.767 604 E HN 0.566 nan 8.360 nan 0.000 0.461 618 Q N 0.869 120.701 119.800 0.054 0.000 2.246 618 Q HA 0.365 4.704 4.340 -0.001 0.000 0.222 618 Q C -0.121 175.893 176.000 0.023 0.000 0.851 618 Q CA -0.223 55.597 55.803 0.028 0.000 0.945 618 Q CB -0.063 28.679 28.738 0.007 0.000 1.122 618 Q HN 0.536 nan 8.270 nan 0.000 0.508 619 N N 0.599 119.338 118.700 0.065 0.000 2.295 619 N HA 0.275 5.015 4.740 -0.001 0.000 0.221 619 N C -0.409 175.204 175.510 0.171 0.000 1.129 619 N CA 0.356 53.472 53.050 0.109 0.000 0.836 619 N CB 0.534 39.133 38.487 0.186 0.000 1.040 619 N HN 0.337 nan 8.380 nan 0.000 0.494 620 M N -0.019 119.667 119.600 0.144 0.000 2.716 620 M HA 0.502 4.982 4.480 -0.001 0.000 0.278 620 M C -1.543 174.897 176.300 0.232 0.000 1.281 620 M CA -0.966 54.450 55.300 0.194 0.000 0.814 620 M CB 2.597 35.313 32.600 0.193 0.000 1.719 620 M HN -0.043 nan 8.290 nan 0.000 0.457 621 F N -1.041 118.933 119.950 0.041 0.000 2.668 621 F HA 0.763 5.290 4.527 -0.001 0.000 0.309 621 F C -1.554 174.259 175.800 0.022 0.000 1.117 621 F CA -1.262 56.733 58.000 -0.008 0.000 0.951 621 F CB 0.887 39.867 39.000 -0.032 0.000 1.323 621 F HN 0.635 nan 8.300 nan 0.000 0.451 622 c N 2.686 121.321 118.600 0.059 0.000 2.376 622 c HA 0.973 5.542 4.570 -0.001 0.000 0.335 622 c C -0.275 173.891 174.090 0.128 0.000 1.229 622 c CA 0.370 56.640 56.329 -0.099 0.000 1.867 622 c CB 0.036 42.407 42.510 -0.231 0.000 2.319 622 c HN 1.273 nan 8.230 nan 0.000 0.515 623 A N 3.861 126.798 122.820 0.195 0.000 2.520 623 A HA 0.973 5.293 4.320 -0.001 0.000 0.298 623 A C -0.168 177.594 177.584 0.296 0.000 1.051 623 A CA 0.398 52.578 52.037 0.238 0.000 0.690 623 A CB 1.235 20.241 19.000 0.009 0.000 1.281 623 A HN 2.279 nan 8.150 nan 0.000 0.402 624 G N 0.063 108.979 108.800 0.192 0.000 2.398 624 G HA2 0.572 4.531 3.960 -0.001 0.000 0.251 624 G HA3 0.572 4.531 3.960 -0.001 0.000 0.251 624 G C -1.261 173.528 174.900 -0.184 0.000 1.277 624 G CA 0.296 45.355 45.100 -0.069 0.000 0.927 624 G HN 2.333 nan 8.290 nan 0.000 0.477 625 H N -0.255 118.369 119.070 -0.743 0.000 3.041 625 H HA 0.440 4.996 4.556 -0.001 0.000 0.293 625 H C -2.338 172.675 175.328 -0.525 0.000 1.166 625 H CA 0.093 55.858 56.048 -0.471 0.000 1.529 625 H CB 2.339 31.992 29.762 -0.181 0.000 2.050 625 H HN 0.338 nan 8.280 nan 0.000 0.505 626 P HA -0.065 nan 4.420 nan 0.000 0.217 626 P C 0.380 177.467 177.300 -0.355 0.000 1.151 626 P CA 0.856 63.723 63.100 -0.389 0.000 0.828 626 P CB 0.273 31.870 31.700 -0.172 0.000 0.788 627 S N -0.217 115.149 115.700 -0.556 0.000 3.110 627 S HA 0.146 4.615 4.470 -0.001 0.000 0.253 627 S C 1.260 175.826 174.600 -0.058 0.000 1.074 627 S CA 0.226 58.291 58.200 -0.225 0.000 1.201 627 S CB -1.104 62.035 63.200 -0.101 0.000 0.889 627 S HN 0.158 nan 8.310 nan 0.000 0.490 628 L N -1.118 120.049 121.223 -0.094 0.000 3.017 628 L HA 0.230 4.569 4.340 -0.001 0.000 0.265 628 L C 0.746 177.587 176.870 -0.049 0.000 1.128 628 L CA -0.149 54.668 54.840 -0.037 0.000 0.984 628 L CB 0.166 42.207 42.059 -0.031 0.000 1.464 628 L HN 0.052 nan 8.230 nan 0.000 0.556 629 K N 0.389 120.747 120.400 -0.069 0.000 2.178 629 K HA -0.355 3.965 4.320 -0.001 0.000 0.116 629 K C 1.239 177.820 176.600 -0.032 0.000 1.372 629 K CA 2.151 58.411 56.287 -0.046 0.000 0.594 629 K CB -1.041 31.439 32.500 -0.033 0.000 0.508 629 K HN 0.199 nan 8.250 nan 0.000 0.990 630 Q N 0.092 119.879 119.800 -0.021 0.000 2.197 630 Q HA -0.237 4.103 4.340 -0.001 0.000 0.211 630 Q C 1.256 177.252 176.000 -0.006 0.000 0.993 630 Q CA 2.014 57.809 55.803 -0.012 0.000 0.883 630 Q CB -0.353 28.379 28.738 -0.010 0.000 0.916 630 Q HN 0.437 nan 8.270 nan 0.000 0.418 631 D N 0.235 120.629 120.400 -0.011 0.000 2.393 631 D HA -0.098 4.542 4.640 -0.001 0.000 0.220 631 D C 0.822 177.129 176.300 0.013 0.000 0.974 631 D CA 1.023 55.018 54.000 -0.007 0.000 0.931 631 D CB -0.038 40.752 40.800 -0.018 0.000 0.889 631 D HN 0.357 nan 8.370 nan 0.000 0.512 632 A N -0.753 122.076 122.820 0.015 0.000 2.415 632 A HA 0.171 4.490 4.320 -0.001 0.000 0.248 632 A C 1.141 178.769 177.584 0.074 0.000 1.299 632 A CA -0.262 51.805 52.037 0.050 0.000 0.899 632 A CB -0.068 18.937 19.000 0.009 0.000 0.997 632 A HN 0.316 nan 8.150 nan 0.000 0.506 633 c N -0.450 118.182 118.600 0.052 0.000 3.115 633 c HA 0.196 4.765 4.570 -0.001 0.000 0.277 633 c C 1.941 176.071 174.090 0.066 0.000 1.460 633 c CA -0.441 55.918 56.329 0.050 0.000 1.789 633 c CB -0.497 42.026 42.510 0.022 0.000 2.674 633 c HN 0.564 nan 8.230 nan 0.000 0.582 634 Q N 2.104 121.948 119.800 0.073 0.000 2.077 634 Q HA -0.054 4.286 4.340 -0.001 0.000 0.206 634 Q C 1.514 177.560 176.000 0.076 0.000 0.989 634 Q CA 1.460 57.298 55.803 0.058 0.000 0.853 634 Q CB -0.717 28.046 28.738 0.042 0.000 0.907 634 Q HN 0.753 nan 8.270 nan 0.000 0.418 635 G N 1.277 110.155 108.800 0.129 0.000 2.474 635 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.233 635 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.233 635 G C -0.080 174.901 174.900 0.135 0.000 1.278 635 G CA -0.245 44.948 45.100 0.155 0.000 0.861 635 G HN 0.123 nan 8.290 nan 0.000 0.567 636 D N -0.683 119.804 120.400 0.145 0.000 2.342 636 D HA 0.160 4.800 4.640 -0.001 0.000 0.221 636 D C 0.928 177.314 176.300 0.143 0.000 1.101 636 D CA 0.754 54.847 54.000 0.156 0.000 0.837 636 D CB 0.211 41.134 40.800 0.205 0.000 0.938 636 D HN 0.535 nan 8.370 nan 0.000 0.508 637 S N -0.775 115.014 115.700 0.148 0.000 3.080 637 S HA -0.002 4.468 4.470 -0.001 0.000 0.790 637 S C 1.003 175.637 174.600 0.057 0.000 0.736 637 S CA 1.104 59.399 58.200 0.157 0.000 1.493 637 S CB -1.228 62.121 63.200 0.249 0.000 1.047 637 S HN 0.736 nan 8.310 nan 0.000 0.709 638 G N 2.684 111.497 108.800 0.023 0.000 2.213 638 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.236 638 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.236 638 G C 1.278 176.236 174.900 0.098 0.000 0.991 638 G CA 0.695 45.793 45.100 -0.004 0.000 0.629 638 G HN 2.068 nan 8.290 nan 0.000 0.517 639 G N -0.814 108.073 108.800 0.145 0.000 2.667 639 G HA2 0.547 4.507 3.960 -0.001 0.000 0.250 639 G HA3 0.547 4.507 3.960 -0.001 0.000 0.250 639 G C -0.190 174.859 174.900 0.248 0.000 1.212 639 G CA 0.414 45.631 45.100 0.194 0.000 0.874 639 G HN 1.018 nan 8.290 nan 0.000 0.561 640 V N 0.321 120.395 119.914 0.266 0.000 2.628 640 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 640 V C -0.917 175.361 176.094 0.308 0.000 1.045 640 V CA -0.783 61.684 62.300 0.278 0.000 0.905 640 V CB 1.707 33.640 31.823 0.183 0.000 0.997 640 V HN 0.582 nan 8.190 nan 0.000 0.436 641 F N 5.875 125.948 119.950 0.203 0.000 2.375 641 F HA 0.689 5.216 4.527 -0.000 0.000 0.362 641 F C 0.428 176.314 175.800 0.143 0.000 1.129 641 F CA -0.458 57.622 58.000 0.133 0.000 1.154 641 F CB 0.428 39.420 39.000 -0.014 0.000 1.205 641 F HN 0.535 nan 8.300 nan 0.000 0.513 642 A N 5.803 128.536 122.820 -0.146 0.000 2.305 642 A HA 0.759 5.079 4.320 -0.001 0.000 0.322 642 A C -1.280 176.312 177.584 0.014 0.000 1.187 642 A CA -0.615 51.419 52.037 -0.005 0.000 0.825 642 A CB 1.114 20.229 19.000 0.191 0.000 1.164 642 A HN 0.560 nan 8.150 nan 0.000 0.498 643 V N 2.943 122.830 119.914 -0.045 0.000 2.604 643 V HA 0.477 4.597 4.120 -0.001 0.000 0.305 643 V C -0.003 175.888 176.094 -0.338 0.000 1.043 643 V CA -0.904 61.327 62.300 -0.116 0.000 0.888 643 V CB 1.728 33.474 31.823 -0.128 0.000 0.995 643 V HN 0.892 nan 8.190 nan 0.000 0.429 644 R N 3.306 123.433 120.500 -0.621 0.000 2.204 644 R HA 0.259 4.599 4.340 -0.001 0.000 0.341 644 R C -0.787 175.260 176.300 -0.420 0.000 1.035 644 R CA -0.449 55.007 56.100 -1.074 0.000 0.887 644 R CB 0.670 30.082 30.300 -1.480 0.000 1.114 644 R HN 0.874 nan 8.270 nan 0.000 0.473 645 D N 6.653 126.907 120.400 -0.244 0.000 2.411 645 D HA 0.145 4.785 4.640 -0.001 0.000 0.225 645 D C -1.573 174.666 176.300 -0.101 0.000 1.156 645 D CA -2.186 51.804 54.000 -0.017 0.000 0.874 645 D CB 1.477 42.406 40.800 0.216 0.000 1.034 645 D HN 0.259 nan 8.370 nan 0.000 0.502 646 P HA -0.090 nan 4.420 nan 0.000 0.229 646 P C 0.303 177.569 177.300 -0.056 0.000 1.160 646 P CA 0.410 63.457 63.100 -0.089 0.000 0.777 646 P CB 0.037 31.689 31.700 -0.080 0.000 0.814 647 N N -0.443 118.226 118.700 -0.051 0.000 3.052 647 N HA 0.055 4.795 4.740 -0.001 0.000 0.302 647 N C 0.080 175.574 175.510 -0.026 0.000 1.332 647 N CA 0.097 53.122 53.050 -0.042 0.000 1.129 647 N CB -0.350 38.104 38.487 -0.056 0.000 1.436 647 N HN -0.071 nan 8.380 nan 0.000 0.536 648 T N -0.518 114.024 114.554 -0.021 0.000 5.279 648 T HA -0.113 4.237 4.350 -0.001 0.000 0.306 648 T C -0.613 174.082 174.700 -0.009 0.000 1.239 648 T CA 0.178 62.274 62.100 -0.006 0.000 0.589 648 T CB -1.220 67.654 68.868 0.011 0.000 0.588 648 T HN 0.436 nan 8.240 nan 0.000 0.354 649 D N 1.543 121.923 120.400 -0.032 0.000 2.829 649 D HA -0.173 4.467 4.640 -0.001 0.000 0.219 649 D C -0.137 176.151 176.300 -0.020 0.000 1.239 649 D CA 1.344 55.317 54.000 -0.044 0.000 0.685 649 D CB -0.515 40.279 40.800 -0.012 0.000 0.950 649 D HN 0.671 nan 8.370 nan 0.000 0.398 650 R N 0.449 120.912 120.500 -0.061 0.000 2.651 650 R HA 0.462 4.801 4.340 -0.001 0.000 0.278 650 R C -0.881 175.363 176.300 -0.094 0.000 1.010 650 R CA -0.843 55.261 56.100 0.007 0.000 0.896 650 R CB 0.978 31.297 30.300 0.032 0.000 1.211 650 R HN 0.048 nan 8.270 nan 0.000 0.456 651 W N 2.947 124.188 121.300 -0.098 0.000 2.287 651 W HA 0.419 5.078 4.660 -0.001 0.000 0.313 651 W C 0.193 176.510 176.519 -0.336 0.000 1.267 651 W CA -0.206 57.009 57.345 -0.217 0.000 1.201 651 W CB 1.191 30.487 29.460 -0.274 0.000 1.196 651 W HN 0.223 nan 8.180 nan 0.000 0.536 652 V N 2.000 121.779 119.914 -0.225 0.000 2.914 652 V HA 0.880 5.000 4.120 -0.001 0.000 0.314 652 V C -0.458 175.432 176.094 -0.342 0.000 1.084 652 V CA -1.425 60.674 62.300 -0.335 0.000 0.963 652 V CB 1.792 33.312 31.823 -0.506 0.000 1.025 652 V HN 0.637 nan 8.190 nan 0.000 0.432 653 A N 3.118 125.779 122.820 -0.265 0.000 2.666 653 A HA 0.498 4.817 4.320 -0.001 0.000 0.312 653 A C 1.167 178.734 177.584 -0.029 0.000 1.471 653 A CA 0.257 52.213 52.037 -0.135 0.000 1.134 653 A CB -0.402 18.547 19.000 -0.085 0.000 1.129 653 A HN 1.521 nan 8.150 nan 0.000 0.539 654 T N 0.091 114.649 114.554 0.007 0.000 2.942 654 T HA 0.302 4.651 4.350 -0.001 0.000 0.265 654 T C 0.908 175.905 174.700 0.495 0.000 1.062 654 T CA 0.842 62.987 62.100 0.076 0.000 1.139 654 T CB 0.014 68.760 68.868 -0.204 0.000 0.883 654 T HN 0.934 nan 8.240 nan 0.000 0.468 655 G N 0.476 109.657 108.800 0.635 0.000 2.619 655 G HA2 0.615 4.574 3.960 -0.001 0.000 0.296 655 G HA3 0.615 4.574 3.960 -0.001 0.000 0.296 655 G C -1.478 173.737 174.900 0.525 0.000 1.334 655 G CA -0.851 44.706 45.100 0.761 0.000 0.934 655 G HN 0.218 nan 8.290 nan 0.000 0.476 656 I N 1.626 122.460 120.570 0.440 0.000 2.362 656 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 656 I C 0.475 176.806 176.117 0.357 0.000 0.994 656 I CA -0.839 60.659 61.300 0.330 0.000 1.158 656 I CB 1.395 39.504 38.000 0.182 0.000 1.315 656 I HN 0.112 nan 8.210 nan 0.000 0.451 657 V N 6.295 126.430 119.914 0.369 0.000 2.475 657 V HA -0.001 4.118 4.120 -0.001 0.000 0.292 657 V C 0.983 177.149 176.094 0.120 0.000 1.003 657 V CA 0.658 63.063 62.300 0.175 0.000 1.120 657 V CB 0.232 32.176 31.823 0.202 0.000 0.937 657 V HN 0.952 nan 8.190 nan 0.000 0.476 658 S N 5.158 120.880 115.700 0.036 0.000 3.339 658 S HA 0.410 4.879 4.470 -0.001 0.000 0.221 658 S C -0.373 174.344 174.600 0.195 0.000 1.059 658 S CA -0.614 57.750 58.200 0.274 0.000 1.365 658 S CB 0.616 63.962 63.200 0.244 0.000 1.065 658 S HN 0.891 nan 8.310 nan 0.000 0.618 659 W N 2.390 123.430 121.300 -0.434 0.000 2.381 659 W HA 0.439 5.098 4.660 -0.001 0.000 0.321 659 W C 0.379 176.601 176.519 -0.495 0.000 1.407 659 W CA -0.787 56.169 57.345 -0.647 0.000 1.274 659 W CB -1.192 27.426 29.460 -1.403 0.000 1.310 659 W HN 0.621 nan 8.180 nan 0.000 0.551 660 G N 4.580 113.204 108.800 -0.294 0.000 3.279 660 G HA2 0.100 4.059 3.960 -0.001 0.000 0.230 660 G HA3 0.100 4.059 3.960 -0.001 0.000 0.230 660 G C 0.086 174.721 174.900 -0.442 0.000 1.230 660 G CA -0.558 44.347 45.100 -0.324 0.000 0.891 660 G HN 0.497 nan 8.290 nan 0.000 0.518 661 I N 0.889 120.972 120.570 -0.812 0.000 2.710 661 I HA 0.384 4.554 4.170 -0.001 0.000 0.286 661 I C 1.444 177.196 176.117 -0.608 0.000 1.181 661 I CA 0.919 61.762 61.300 -0.760 0.000 1.430 661 I CB 0.673 37.951 38.000 -1.202 0.000 1.367 661 I HN 0.319 nan 8.210 nan 0.000 0.577 662 G N 4.772 113.385 108.800 -0.313 0.000 2.179 662 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 662 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 662 G C 0.863 175.740 174.900 -0.039 0.000 1.010 662 G CA 0.533 45.546 45.100 -0.145 0.000 0.736 662 G HN 1.232 nan 8.290 nan 0.000 0.513 663 c N -1.370 117.190 118.600 -0.067 0.000 2.562 663 c HA 0.526 5.096 4.570 -0.001 0.000 0.266 663 c C 2.472 176.558 174.090 -0.006 0.000 1.382 663 c CA 0.922 57.246 56.329 -0.008 0.000 1.742 663 c CB -0.584 41.909 42.510 -0.029 0.000 1.812 663 c HN 0.422 nan 8.230 nan 0.000 0.559 664 S N 0.718 116.407 115.700 -0.018 0.000 2.501 664 S HA 0.081 4.550 4.470 -0.001 0.000 0.220 664 S C 1.799 176.395 174.600 -0.007 0.000 0.997 664 S CA 0.201 58.391 58.200 -0.017 0.000 0.919 664 S CB -0.299 62.888 63.200 -0.022 0.000 0.778 664 S HN 0.692 nan 8.310 nan 0.000 0.523 665 R N 0.816 121.328 120.500 0.020 0.000 2.313 665 R HA 0.172 4.512 4.340 -0.001 0.000 0.199 665 R C 1.366 177.705 176.300 0.065 0.000 0.958 665 R CA 0.597 56.729 56.100 0.054 0.000 1.047 665 R CB 0.010 30.361 30.300 0.085 0.000 0.955 665 R HN 0.487 nan 8.270 nan 0.000 0.481 666 G N -0.071 108.718 108.800 -0.018 0.000 2.184 666 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.206 666 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.206 666 G C -0.364 174.300 174.900 -0.392 0.000 0.995 666 G CA -0.463 44.502 45.100 -0.224 0.000 0.651 666 G HN 0.269 nan 8.290 nan 0.000 0.511 667 Y N 0.226 120.533 120.300 0.012 0.000 2.462 667 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 667 Y C 0.722 176.641 175.900 0.030 0.000 0.976 667 Y CA -0.388 57.726 58.100 0.022 0.000 1.044 667 Y CB 2.115 40.552 38.460 -0.038 0.000 1.230 667 Y HN 0.363 nan 8.280 nan 0.000 0.455 668 G N 1.339 110.273 108.800 0.223 0.000 2.432 668 G HA2 0.651 4.610 3.960 -0.001 0.000 0.331 668 G HA3 0.651 4.610 3.960 -0.001 0.000 0.331 668 G C -1.790 173.078 174.900 -0.053 0.000 1.170 668 G CA -0.521 44.613 45.100 0.058 0.000 0.943 668 G HN 0.305 nan 8.290 nan 0.000 0.483 669 F N -0.335 119.287 119.950 -0.547 0.000 2.470 669 F HA 0.723 5.249 4.527 -0.001 0.000 0.329 669 F C -0.530 174.780 175.800 -0.817 0.000 1.072 669 F CA -0.595 57.158 58.000 -0.413 0.000 0.989 669 F CB 2.153 41.049 39.000 -0.174 0.000 1.193 669 F HN 0.301 nan 8.300 nan 0.000 0.481 670 Y N -0.765 119.388 120.300 -0.245 0.000 2.482 670 Y HA 0.309 4.858 4.550 -0.001 0.000 0.334 670 Y C -0.193 175.590 175.900 -0.194 0.000 1.091 670 Y CA -1.317 56.566 58.100 -0.363 0.000 1.027 670 Y CB 1.598 39.456 38.460 -1.004 0.000 1.306 670 Y HN 0.377 nan 8.280 nan 0.000 0.446 671 T N 2.854 117.511 114.554 0.172 0.000 2.901 671 T HA 0.102 4.452 4.350 -0.001 0.000 0.301 671 T C -0.041 174.864 174.700 0.343 0.000 1.012 671 T CA -0.430 61.793 62.100 0.204 0.000 1.135 671 T CB 0.297 69.222 68.868 0.095 0.000 0.936 671 T HN 0.370 nan 8.240 nan 0.000 0.539 672 K N 3.427 124.034 120.400 0.346 0.000 2.292 672 K HA 0.211 4.530 4.320 -0.001 0.000 0.290 672 K C 1.027 177.837 176.600 0.351 0.000 1.083 672 K CA -0.378 56.076 56.287 0.278 0.000 0.918 672 K CB 0.268 32.693 32.500 -0.125 0.000 1.089 672 K HN 0.361 nan 8.250 nan 0.000 0.473 673 V N 5.238 125.402 119.914 0.418 0.000 2.407 673 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 673 V C 2.018 178.328 176.094 0.359 0.000 1.055 673 V CA 1.292 63.810 62.300 0.364 0.000 1.049 673 V CB -0.548 31.449 31.823 0.290 0.000 0.662 673 V HN 0.759 nan 8.190 nan 0.000 0.455 674 L N 1.369 122.821 121.223 0.382 0.000 2.081 674 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 674 L C 1.950 178.933 176.870 0.189 0.000 1.080 674 L CA 1.999 57.019 54.840 0.300 0.000 0.754 674 L CB -1.073 41.240 42.059 0.424 0.000 0.893 674 L HN 0.344 nan 8.230 nan 0.000 0.433 675 N N -1.599 117.181 118.700 0.132 0.000 2.573 675 N HA -0.125 4.615 4.740 -0.001 0.000 0.187 675 N C 0.405 175.751 175.510 -0.273 0.000 1.107 675 N CA 0.961 53.952 53.050 -0.099 0.000 0.918 675 N CB -0.133 38.211 38.487 -0.238 0.000 0.966 675 N HN 0.544 nan 8.380 nan 0.000 0.448 676 Y N -1.828 118.514 120.300 0.069 0.000 2.626 676 Y HA 0.280 4.830 4.550 -0.000 0.000 0.248 676 Y C 1.686 177.712 175.900 0.209 0.000 1.147 676 Y CA -0.355 57.810 58.100 0.109 0.000 1.219 676 Y CB 0.109 38.585 38.460 0.027 0.000 1.279 676 Y HN -0.221 nan 8.280 nan 0.000 0.541 677 V N 0.458 120.536 119.914 0.273 0.000 2.250 677 V HA -0.364 3.755 4.120 -0.001 0.000 0.250 677 V C 1.938 178.137 176.094 0.176 0.000 1.060 677 V CA 2.445 64.865 62.300 0.199 0.000 1.030 677 V CB -0.316 31.589 31.823 0.135 0.000 0.643 677 V HN 0.448 nan 8.190 nan 0.000 0.445 678 D N -1.334 119.163 120.400 0.163 0.000 2.126 678 D HA -0.287 4.352 4.640 -0.001 0.000 0.190 678 D C 1.810 178.220 176.300 0.183 0.000 1.001 678 D CA 2.185 56.268 54.000 0.137 0.000 0.841 678 D CB -0.253 40.620 40.800 0.121 0.000 0.949 678 D HN 0.696 nan 8.370 nan 0.000 0.446 679 W N 1.798 123.159 121.300 0.102 0.000 2.342 679 W HA -0.148 4.511 4.660 -0.001 0.000 0.297 679 W C 2.176 178.742 176.519 0.079 0.000 1.213 679 W CA 1.060 58.485 57.345 0.133 0.000 1.251 679 W CB -0.407 29.234 29.460 0.302 0.000 1.136 679 W HN -0.100 nan 8.180 nan 0.000 0.526 680 I N 0.874 121.562 120.570 0.197 0.000 2.113 680 I HA -0.359 3.811 4.170 -0.001 0.000 0.238 680 I C 2.440 178.372 176.117 -0.308 0.000 1.070 680 I CA 1.935 63.168 61.300 -0.112 0.000 1.332 680 I CB -0.726 37.323 38.000 0.082 0.000 1.044 680 I HN -0.137 nan 8.210 nan 0.000 0.402 681 K N 0.629 120.928 120.400 -0.168 0.000 2.074 681 K HA -0.258 4.062 4.320 -0.001 0.000 0.209 681 K C 2.198 178.646 176.600 -0.253 0.000 1.048 681 K CA 1.488 57.652 56.287 -0.204 0.000 0.926 681 K CB -0.186 32.256 32.500 -0.096 0.000 0.713 681 K HN 0.180 nan 8.250 nan 0.000 0.444 682 K N 0.915 121.184 120.400 -0.219 0.000 2.032 682 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 682 K C 1.821 178.223 176.600 -0.330 0.000 1.048 682 K CA 1.414 57.571 56.287 -0.217 0.000 0.927 682 K CB 0.105 32.511 32.500 -0.156 0.000 0.712 682 K HN 0.061 nan 8.250 nan 0.000 0.441 683 E N 0.409 120.288 120.200 -0.535 0.000 2.153 683 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 683 E C 1.587 177.840 176.600 -0.577 0.000 0.988 683 E CA 1.042 57.105 56.400 -0.562 0.000 0.811 683 E CB -0.104 29.110 29.700 -0.810 0.000 0.746 683 E HN 0.432 nan 8.360 nan 0.000 0.466 684 M N 0.953 120.087 119.600 -0.776 0.000 2.654 684 M HA 0.049 4.528 4.480 -0.001 0.000 0.217 684 M C -0.032 175.998 176.300 -0.450 0.000 1.183 684 M CA 0.539 55.172 55.300 -1.112 0.000 0.991 684 M CB 0.007 31.874 32.600 -1.221 0.000 1.749 684 M HN -0.101 nan 8.290 nan 0.000 0.475 685 E N 0.000 120.058 120.200 -0.236 0.000 2.725 685 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 685 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 685 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 685 E HN 0.000 nan 8.360 nan 0.000 0.440