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_B DATA FIRST_RESID 290 DATA SEQUENCE IKcPQPKTLD EFTIIQNLQP QYQFRDYFIA TcKQGYQLIE GNQVLHSFTA DATA SEQUENCE VcQDDGTWHR AMPRcKIKDc GQPRNLPNGD FRYTTTMGVN TYKARIQYYc DATA SEQUENCE HEPYYKMQTX XXXXXXXXGV YTcTAQGIWK NEQKGEKIPR cLPVcGKPVN DATA SEQUENCE PVEQRQQIIG GQKAKMGNFP WQVFTNIHGR GGGALLGDRW ILTAAHTLYP DATA SEQUENCE KEHXXQSNAS LDVFLGHTNV EELMKLGNHP IRRVSVHPDY RQDESYNFEG DATA SEQUENCE DIALLELENS VTLGPNLLPI cLPDNDTFYD LGLMGYVSGF GXXXXXIAHD DATA SEQUENCE LRFVRLPVAN PQAcEXXXXX XXXXXXXXQN 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 0.000 176.128 176.117 0.018 0.000 1.063 290 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 290 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 291 K N 5.947 126.347 120.400 -0.000 0.000 2.352 291 K HA 0.921 5.241 4.320 0.000 0.000 0.240 291 K C -1.212 175.345 176.600 -0.072 0.000 1.017 291 K CA -0.432 55.852 56.287 -0.005 0.000 0.851 291 K CB 1.445 33.964 32.500 0.032 0.000 1.261 291 K HN 0.362 nan 8.250 nan 0.000 0.451 292 c N 1.842 120.356 118.600 -0.144 0.000 2.399 292 c HA 0.677 5.247 4.570 0.000 0.000 0.348 292 c C -2.296 171.768 174.090 -0.044 0.000 1.183 292 c CA -1.357 54.800 56.329 -0.287 0.000 2.023 292 c CB 1.142 43.053 42.510 -0.997 0.000 2.361 292 c HN 0.786 nan 8.230 nan 0.000 0.521 293 P HA 0.039 nan 4.420 nan 0.000 0.268 293 P C -0.772 176.652 177.300 0.208 0.000 1.204 293 P CA 0.147 63.329 63.100 0.137 0.000 0.768 293 P CB 0.402 32.180 31.700 0.129 0.000 0.842 294 Q N 3.399 123.269 119.800 0.116 0.000 2.348 294 Q HA 0.026 4.366 4.340 0.000 0.000 0.331 294 Q C -1.801 174.143 176.000 -0.094 0.000 1.099 294 Q CA -0.765 55.057 55.803 0.032 0.000 1.021 294 Q CB -0.989 27.771 28.738 0.038 0.000 1.166 294 Q HN 0.408 nan 8.270 nan 0.000 0.393 295 P HA -0.038 nan 4.420 nan 0.000 0.268 295 P C 0.133 177.212 177.300 -0.368 0.000 1.205 295 P CA 0.127 62.835 63.100 -0.654 0.000 0.771 295 P CB 0.683 31.486 31.700 -1.496 0.000 0.858 296 K N 1.406 121.645 120.400 -0.269 0.000 2.094 296 K HA 0.032 4.352 4.320 0.000 0.000 0.220 296 K C -0.024 176.484 176.600 -0.154 0.000 0.919 296 K CA 0.509 56.703 56.287 -0.155 0.000 1.034 296 K CB -0.818 31.618 32.500 -0.107 0.000 0.810 296 K HN 0.489 nan 8.250 nan 0.000 0.603 297 T N -0.869 113.609 114.554 -0.127 0.000 2.829 297 T HA 0.016 4.366 4.350 0.000 0.000 0.417 297 T C -0.656 173.990 174.700 -0.091 0.000 1.499 297 T CA -0.434 61.602 62.100 -0.105 0.000 1.084 297 T CB -0.324 68.482 68.868 -0.103 0.000 1.745 297 T HN 0.418 nan 8.240 nan 0.000 0.456 298 L N 2.064 123.237 121.223 -0.084 0.000 3.184 298 L HA 0.416 4.756 4.340 0.000 0.000 0.283 298 L C 0.179 177.006 176.870 -0.071 0.000 1.218 298 L CA -0.429 54.369 54.840 -0.071 0.000 1.028 298 L CB 0.199 42.221 42.059 -0.061 0.000 1.400 298 L HN 0.844 nan 8.230 nan 0.000 0.591 299 D N -2.783 117.555 120.400 -0.103 0.000 2.807 299 D HA -0.024 4.616 4.640 0.000 0.000 0.279 299 D C 0.042 176.172 176.300 -0.283 0.000 1.247 299 D CA -0.679 53.222 54.000 -0.166 0.000 0.749 299 D CB 0.458 41.213 40.800 -0.074 0.000 1.264 299 D HN 0.080 nan 8.370 nan 0.000 0.421 300 E N -0.370 119.501 120.200 -0.549 0.000 2.502 300 E HA 0.064 4.415 4.350 0.000 0.000 0.194 300 E C 0.138 176.317 176.600 -0.701 0.000 1.062 300 E CA 0.183 56.219 56.400 -0.606 0.000 0.867 300 E CB -0.347 28.948 29.700 -0.674 0.000 0.888 300 E HN 0.499 nan 8.360 nan 0.000 0.510 301 F N 1.475 121.281 119.950 -0.240 0.000 2.505 301 F HA 0.110 4.637 4.527 0.000 0.000 0.289 301 F C 1.367 177.050 175.800 -0.194 0.000 1.101 301 F CA -0.109 57.683 58.000 -0.347 0.000 1.446 301 F CB 0.189 38.840 39.000 -0.582 0.000 1.123 301 F HN -0.145 nan 8.300 nan 0.000 0.564 302 T N 2.491 117.049 114.554 0.007 0.000 2.734 302 T HA 0.309 4.659 4.350 0.000 0.000 0.314 302 T C -0.118 174.581 174.700 -0.001 0.000 1.057 302 T CA 0.386 62.489 62.100 0.005 0.000 1.047 302 T CB 0.878 69.731 68.868 -0.025 0.000 0.991 302 T HN -0.076 nan 8.240 nan 0.000 0.540 303 I N 0.689 121.276 120.570 0.029 0.000 2.918 303 I HA 0.367 4.537 4.170 0.000 0.000 0.301 303 I C -1.269 174.902 176.117 0.090 0.000 1.312 303 I CA -1.022 60.303 61.300 0.041 0.000 1.007 303 I CB 2.283 40.312 38.000 0.048 0.000 1.281 303 I HN 0.340 nan 8.210 nan 0.000 0.440 304 I N 3.715 124.339 120.570 0.090 0.000 2.418 304 I HA 0.315 4.485 4.170 0.000 0.000 0.287 304 I C -0.186 176.017 176.117 0.143 0.000 1.008 304 I CA -0.575 60.824 61.300 0.166 0.000 1.104 304 I CB 1.615 39.668 38.000 0.089 0.000 1.264 304 I HN 0.584 nan 8.210 nan 0.000 0.438 305 Q N 4.785 124.690 119.800 0.175 0.000 2.313 305 Q HA 0.186 4.526 4.340 0.000 0.000 0.266 305 Q C -0.008 176.062 176.000 0.116 0.000 0.989 305 Q CA 0.009 55.889 55.803 0.128 0.000 0.890 305 Q CB 0.354 29.167 28.738 0.126 0.000 1.200 305 Q HN 0.518 nan 8.270 nan 0.000 0.396 306 N N 1.615 120.360 118.700 0.074 0.000 2.699 306 N HA -0.274 4.466 4.740 0.000 0.000 0.256 306 N C 0.409 175.952 175.510 0.056 0.000 0.993 306 N CA -0.411 52.667 53.050 0.047 0.000 0.759 306 N CB -0.571 37.933 38.487 0.028 0.000 0.906 306 N HN 0.514 nan 8.380 nan 0.000 0.541 307 L N -0.064 121.205 121.223 0.077 0.000 2.702 307 L HA -0.275 4.065 4.340 0.000 0.000 0.244 307 L C 0.849 177.780 176.870 0.102 0.000 1.598 307 L CA 2.210 57.119 54.840 0.115 0.000 0.886 307 L CB -0.672 41.428 42.059 0.068 0.000 1.234 307 L HN 0.719 nan 8.230 nan 0.000 0.406 308 Q N -2.746 117.054 119.800 0.001 0.000 3.598 308 Q HA -0.032 4.308 4.340 0.000 0.000 0.120 308 Q C -2.250 173.684 176.000 -0.111 0.000 0.963 308 Q CA -0.059 55.613 55.803 -0.218 0.000 1.280 308 Q CB -0.218 28.036 28.738 -0.807 0.000 1.415 308 Q HN 0.267 nan 8.270 nan 0.000 0.592 309 P HA -0.214 nan 4.420 nan 0.000 0.215 309 P C -0.429 176.887 177.300 0.028 0.000 1.157 309 P CA 1.599 64.688 63.100 -0.019 0.000 0.874 309 P CB 0.210 31.889 31.700 -0.035 0.000 0.790 310 Q N -3.274 116.492 119.800 -0.057 0.000 2.482 310 Q HA 0.464 4.804 4.340 0.000 0.000 0.286 310 Q C -1.680 174.299 176.000 -0.035 0.000 1.007 310 Q CA -0.993 54.861 55.803 0.085 0.000 0.801 310 Q CB 1.067 29.843 28.738 0.062 0.000 1.455 310 Q HN -0.092 nan 8.270 nan 0.000 0.398 311 Y N 0.787 121.130 120.300 0.071 0.000 2.391 311 Y HA 0.307 4.857 4.550 0.000 0.000 0.341 311 Y C -0.081 175.818 175.900 -0.001 0.000 0.965 311 Y CA -0.767 57.378 58.100 0.075 0.000 1.067 311 Y CB 2.155 40.747 38.460 0.220 0.000 1.199 311 Y HN 0.672 nan 8.280 nan 0.000 0.450 312 Q N 2.708 122.582 119.800 0.124 0.000 2.427 312 Q HA 0.462 4.802 4.340 0.000 0.000 0.232 312 Q C -0.566 175.492 176.000 0.098 0.000 1.018 312 Q CA -0.836 55.020 55.803 0.088 0.000 0.965 312 Q CB 1.501 30.290 28.738 0.085 0.000 1.232 312 Q HN 0.624 nan 8.270 nan 0.000 0.510 313 F N 1.065 120.985 119.950 -0.050 0.000 2.586 313 F HA 0.109 4.636 4.527 0.000 0.000 0.344 313 F C 0.875 176.678 175.800 0.005 0.000 1.188 313 F CA 0.442 58.411 58.000 -0.052 0.000 1.359 313 F CB 0.502 39.475 39.000 -0.045 0.000 1.129 313 F HN 0.807 nan 8.300 nan 0.000 0.609 314 R N 0.349 120.261 120.500 -0.980 0.000 3.840 314 R HA -0.194 4.146 4.340 0.000 0.000 0.464 314 R C -0.869 175.317 176.300 -0.189 0.000 0.986 314 R CA 1.220 56.854 56.100 -0.777 0.000 1.305 314 R CB -2.486 27.366 30.300 -0.746 0.000 1.950 314 R HN 0.760 nan 8.270 nan 0.000 0.526 315 D N -0.382 120.007 120.400 -0.019 0.000 2.437 315 D HA 0.610 5.250 4.640 0.000 0.000 0.259 315 D C 0.196 176.762 176.300 0.443 0.000 1.118 315 D CA -0.054 54.060 54.000 0.190 0.000 1.017 315 D CB 0.524 41.461 40.800 0.229 0.000 1.120 315 D HN 0.137 nan 8.370 nan 0.000 0.541 316 Y N -1.478 119.068 120.300 0.411 0.000 2.638 316 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 316 Y C -1.750 174.433 175.900 0.473 0.000 1.155 316 Y CA -1.661 56.697 58.100 0.431 0.000 1.046 316 Y CB 0.941 39.484 38.460 0.139 0.000 1.303 316 Y HN 0.356 nan 8.280 nan 0.000 0.460 317 F N 0.504 120.608 119.950 0.257 0.000 2.613 317 F HA 0.866 5.393 4.527 0.000 0.000 0.310 317 F C -2.014 173.898 175.800 0.188 0.000 1.085 317 F CA -1.614 56.452 58.000 0.111 0.000 0.945 317 F CB 1.483 40.454 39.000 -0.048 0.000 1.298 317 F HN 0.472 nan 8.300 nan 0.000 0.455 318 I N 2.708 123.324 120.570 0.077 0.000 2.412 318 I HA 0.703 4.873 4.170 0.000 0.000 0.296 318 I C -0.200 175.981 176.117 0.106 0.000 0.987 318 I CA -0.895 60.397 61.300 -0.013 0.000 1.180 318 I CB 1.881 39.949 38.000 0.113 0.000 1.340 318 I HN 0.943 nan 8.210 nan 0.000 0.455 319 A N 4.090 126.984 122.820 0.124 0.000 2.324 319 A HA 0.886 5.206 4.320 0.000 0.000 0.330 319 A C -0.193 177.473 177.584 0.137 0.000 1.165 319 A CA -0.280 51.875 52.037 0.197 0.000 0.813 319 A CB 1.210 20.339 19.000 0.215 0.000 1.197 319 A HN 0.738 nan 8.150 nan 0.000 0.484 320 T N -1.790 112.825 114.554 0.103 0.000 2.754 320 T HA 0.674 5.024 4.350 0.000 0.000 0.296 320 T C -0.304 174.434 174.700 0.062 0.000 1.205 320 T CA -0.527 61.619 62.100 0.077 0.000 1.009 320 T CB 0.777 69.687 68.868 0.072 0.000 1.368 320 T HN 1.018 nan 8.240 nan 0.000 0.509 321 c N 0.128 118.763 118.600 0.060 0.000 0.000 321 c HA 0.786 5.357 4.570 0.000 0.000 0.000 321 c C -0.109 174.021 174.090 0.066 0.000 0.000 321 c CA -1.125 55.245 56.329 0.069 0.000 0.000 321 c CB 1.484 44.052 42.510 0.097 0.000 0.000 321 c HN 1.042 nan 8.230 nan 0.000 0.000 322 K N 0.715 121.165 120.400 0.082 0.000 2.090 322 K HA 0.348 4.669 4.320 0.000 0.000 0.249 322 K C -0.433 176.220 176.600 0.088 0.000 0.995 322 K CA -0.429 55.909 56.287 0.085 0.000 0.914 322 K CB 0.379 32.941 32.500 0.102 0.000 1.057 322 K HN 0.508 nan 8.250 nan 0.000 0.462 323 Q N 0.008 119.826 119.800 0.029 0.000 2.369 323 Q HA 0.003 4.343 4.340 0.000 0.000 0.295 323 Q C 1.125 176.886 176.000 -0.398 0.000 1.075 323 Q CA 1.446 57.182 55.803 -0.112 0.000 0.941 323 Q CB 0.333 29.041 28.738 -0.049 0.000 1.260 323 Q HN 1.012 nan 8.270 nan 0.000 0.417 324 G N 0.980 109.268 108.800 -0.853 0.000 2.199 324 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 324 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 324 G C -0.514 173.659 174.900 -1.210 0.000 0.982 324 G CA 0.126 44.151 45.100 -1.791 0.000 0.632 324 G HN 0.470 nan 8.290 nan 0.000 0.529 325 Y N 0.906 120.924 120.300 -0.470 0.000 2.499 325 Y HA 0.657 5.207 4.550 0.000 0.000 0.347 325 Y C 0.356 176.147 175.900 -0.180 0.000 0.987 325 Y CA -0.624 57.291 58.100 -0.309 0.000 1.044 325 Y CB 1.692 39.973 38.460 -0.298 0.000 1.245 325 Y HN 0.442 nan 8.280 nan 0.000 0.461 326 Q N 1.578 121.368 119.800 -0.017 0.000 2.416 326 Q HA 0.709 5.049 4.340 0.000 0.000 0.279 326 Q C -1.637 174.372 176.000 0.015 0.000 1.101 326 Q CA -1.141 54.657 55.803 -0.009 0.000 0.830 326 Q CB 2.245 30.956 28.738 -0.044 0.000 1.402 326 Q HN 0.658 nan 8.270 nan 0.000 0.445 327 L N 1.792 123.021 121.223 0.011 0.000 2.367 327 L HA 0.342 4.682 4.340 0.000 0.000 0.275 327 L C -0.449 176.405 176.870 -0.026 0.000 1.129 327 L CA -0.405 54.431 54.840 -0.007 0.000 0.839 327 L CB 0.394 42.458 42.059 0.008 0.000 1.133 327 L HN 0.526 nan 8.230 nan 0.000 0.453 328 I N 3.353 123.898 120.570 -0.042 0.000 2.545 328 I HA 0.345 4.515 4.170 0.000 0.000 0.292 328 I C -0.297 175.781 176.117 -0.066 0.000 1.040 328 I CA -0.363 60.911 61.300 -0.044 0.000 1.068 328 I CB 2.001 39.985 38.000 -0.027 0.000 1.251 328 I HN 0.663 nan 8.210 nan 0.000 0.424 329 E N 3.967 124.135 120.200 -0.053 0.000 2.279 329 E HA 0.503 4.853 4.350 0.000 0.000 0.252 329 E C 0.478 177.058 176.600 -0.033 0.000 0.894 329 E CA -0.057 56.309 56.400 -0.056 0.000 0.785 329 E CB 1.297 30.975 29.700 -0.038 0.000 1.237 329 E HN 0.881 nan 8.360 nan 0.000 0.418 330 G N 5.054 113.836 108.800 -0.031 0.000 2.565 330 G HA2 -0.334 3.627 3.960 0.000 0.000 0.295 330 G HA3 -0.334 3.627 3.960 0.000 0.000 0.295 330 G C 0.318 175.208 174.900 -0.018 0.000 1.165 330 G CA 0.223 45.311 45.100 -0.019 0.000 0.977 330 G HN 0.616 nan 8.290 nan 0.000 0.546 331 N N 2.106 120.797 118.700 -0.015 0.000 2.546 331 N HA 0.251 4.991 4.740 0.000 0.000 0.286 331 N C -0.289 175.209 175.510 -0.020 0.000 1.259 331 N CA 0.265 53.306 53.050 -0.015 0.000 0.939 331 N CB 0.872 39.353 38.487 -0.010 0.000 1.243 331 N HN 0.471 nan 8.380 nan 0.000 0.511 332 Q N 0.623 120.407 119.800 -0.026 0.000 2.305 332 Q HA 0.341 4.681 4.340 0.000 0.000 0.271 332 Q C -0.586 175.388 176.000 -0.045 0.000 1.046 332 Q CA -0.567 55.215 55.803 -0.035 0.000 0.798 332 Q CB 3.311 32.030 28.738 -0.031 0.000 1.286 332 Q HN -0.061 nan 8.270 nan 0.000 0.435 333 V N 3.565 123.443 119.914 -0.059 0.000 2.732 333 V HA 0.399 4.519 4.120 0.000 0.000 0.297 333 V C 0.223 176.257 176.094 -0.101 0.000 1.060 333 V CA -0.238 62.021 62.300 -0.068 0.000 1.038 333 V CB 0.966 32.746 31.823 -0.070 0.000 1.003 333 V HN 0.538 nan 8.190 nan 0.000 0.481 334 L N 3.676 124.855 121.223 -0.073 0.000 2.365 334 L HA 0.508 4.848 4.340 0.000 0.000 0.273 334 L C 0.822 177.672 176.870 -0.033 0.000 1.000 334 L CA -0.873 53.925 54.840 -0.069 0.000 0.819 334 L CB 1.800 43.875 42.059 0.026 0.000 1.284 334 L HN 0.641 nan 8.230 nan 0.000 0.418 335 H N 0.775 119.859 119.070 0.025 0.000 2.462 335 H HA 0.039 4.595 4.556 0.000 0.000 0.292 335 H C 0.649 175.993 175.328 0.026 0.000 1.049 335 H CA 0.791 56.848 56.048 0.015 0.000 1.334 335 H CB 0.445 30.211 29.762 0.007 0.000 1.404 335 H HN 0.691 nan 8.280 nan 0.000 0.544 336 S N -1.464 114.329 115.700 0.155 0.000 2.636 336 S HA 0.422 4.892 4.470 0.000 0.000 0.266 336 S C -1.566 173.135 174.600 0.170 0.000 1.147 336 S CA -1.083 57.194 58.200 0.129 0.000 0.815 336 S CB 1.816 65.066 63.200 0.083 0.000 1.119 336 S HN 0.049 nan 8.310 nan 0.000 0.470 337 F N 0.630 120.552 119.950 -0.047 0.000 2.573 337 F HA 0.700 5.227 4.527 0.000 0.000 0.316 337 F C -1.066 174.630 175.800 -0.173 0.000 1.148 337 F CA 0.166 58.108 58.000 -0.096 0.000 0.940 337 F CB 2.257 41.191 39.000 -0.110 0.000 1.214 337 F HN 0.808 nan 8.300 nan 0.000 0.448 338 T N 4.966 118.880 114.554 -1.066 0.000 2.921 338 T HA 0.802 5.152 4.350 0.000 0.000 0.297 338 T C -1.228 172.898 174.700 -0.957 0.000 1.013 338 T CA -0.576 61.023 62.100 -0.836 0.000 0.990 338 T CB 1.450 70.065 68.868 -0.422 0.000 1.023 338 T HN 0.778 nan 8.240 nan 0.000 0.447 339 A N 2.581 124.939 122.820 -0.770 0.000 2.343 339 A HA 0.845 5.165 4.320 0.000 0.000 0.316 339 A C -0.188 177.604 177.584 0.346 0.000 1.104 339 A CA -0.786 51.165 52.037 -0.144 0.000 0.768 339 A CB 1.024 19.931 19.000 -0.155 0.000 1.213 339 A HN 0.957 nan 8.150 nan 0.000 0.456 340 V N 0.265 120.552 119.914 0.621 0.000 2.547 340 V HA 0.629 4.749 4.120 0.000 0.000 0.299 340 V C 0.144 176.570 176.094 0.552 0.000 1.040 340 V CA -0.926 61.706 62.300 0.552 0.000 0.913 340 V CB 0.847 32.746 31.823 0.126 0.000 0.992 340 V HN 1.193 nan 8.190 nan 0.000 0.449 341 c N 6.059 124.771 118.600 0.187 0.000 2.442 341 c HA 0.424 4.994 4.570 0.000 0.000 0.362 341 c C 0.684 174.775 174.090 0.001 0.000 1.242 341 c CA -0.116 55.982 56.329 -0.386 0.000 1.741 341 c CB -1.161 40.990 42.510 -0.598 0.000 2.378 341 c HN 1.080 nan 8.230 nan 0.000 0.549 342 Q N 2.893 122.743 119.800 0.083 0.000 2.397 342 Q HA 0.139 4.479 4.340 0.000 0.000 0.193 342 Q C 1.156 177.384 176.000 0.379 0.000 1.083 342 Q CA -0.098 55.881 55.803 0.294 0.000 1.108 342 Q CB 0.650 29.492 28.738 0.174 0.000 1.172 342 Q HN 0.744 nan 8.270 nan 0.000 0.617 343 D N 0.380 120.848 120.400 0.113 0.000 2.371 343 D HA -0.104 4.536 4.640 0.000 0.000 0.234 343 D C -0.449 175.695 176.300 -0.259 0.000 1.049 343 D CA 0.528 54.213 54.000 -0.525 0.000 0.907 343 D CB -0.124 40.254 40.800 -0.704 0.000 0.891 343 D HN 0.484 nan 8.370 nan 0.000 0.531 344 D N -0.485 119.852 120.400 -0.105 0.000 2.772 344 D HA 0.242 4.882 4.640 0.000 0.000 0.326 344 D C 1.146 177.403 176.300 -0.071 0.000 1.207 344 D CA -0.758 53.193 54.000 -0.083 0.000 0.777 344 D CB 0.035 40.802 40.800 -0.055 0.000 1.169 344 D HN 0.078 nan 8.370 nan 0.000 0.506 345 G N 1.818 110.565 108.800 -0.088 0.000 2.271 345 G HA2 -0.356 3.604 3.960 0.000 0.000 0.283 345 G HA3 -0.356 3.604 3.960 0.000 0.000 0.283 345 G C 0.626 175.416 174.900 -0.183 0.000 1.002 345 G CA 1.512 46.539 45.100 -0.122 0.000 0.701 345 G HN 0.757 nan 8.290 nan 0.000 0.528 346 T N -3.348 111.117 114.554 -0.149 0.000 2.945 346 T HA 0.564 4.915 4.350 0.000 0.000 0.286 346 T C -0.220 174.386 174.700 -0.156 0.000 1.025 346 T CA -0.947 61.086 62.100 -0.113 0.000 1.039 346 T CB 1.601 70.476 68.868 0.012 0.000 1.068 346 T HN 0.294 nan 8.240 nan 0.000 0.497 347 W N 2.708 124.085 121.300 0.129 0.000 2.338 347 W HA 0.298 4.958 4.660 -0.000 0.000 0.307 347 W C 1.954 178.569 176.519 0.159 0.000 1.167 347 W CA -0.713 56.739 57.345 0.178 0.000 1.208 347 W CB 0.650 30.227 29.460 0.195 0.000 1.228 347 W HN 0.918 nan 8.180 nan 0.000 0.499 348 H N 2.523 121.804 119.070 0.351 0.000 2.518 348 H HA 0.044 4.600 4.556 0.000 0.000 0.292 348 H C -0.050 175.399 175.328 0.201 0.000 1.068 348 H CA 1.183 57.358 56.048 0.213 0.000 1.275 348 H CB 0.433 30.286 29.762 0.151 0.000 1.375 348 H HN 0.408 nan 8.280 nan 0.000 0.563 349 R N -0.480 119.885 120.500 -0.224 0.000 2.707 349 R HA 0.580 4.920 4.340 0.000 0.000 0.272 349 R C -1.032 175.373 176.300 0.175 0.000 1.011 349 R CA -0.387 55.628 56.100 -0.141 0.000 0.893 349 R CB 2.108 32.208 30.300 -0.334 0.000 1.233 349 R HN 0.206 nan 8.270 nan 0.000 0.464 350 A N 2.380 125.274 122.820 0.124 0.000 2.450 350 A HA 0.227 4.547 4.320 0.000 0.000 0.255 350 A C 0.182 177.738 177.584 -0.047 0.000 1.096 350 A CA -0.249 51.829 52.037 0.068 0.000 0.778 350 A CB 0.185 19.195 19.000 0.016 0.000 1.031 350 A HN 0.720 nan 8.150 nan 0.000 0.494 351 M N 5.796 125.351 119.600 -0.075 0.000 2.290 351 M HA 0.162 4.642 4.480 0.000 0.000 0.356 351 M C -1.772 174.314 176.300 -0.356 0.000 1.448 351 M CA -1.111 54.049 55.300 -0.232 0.000 0.993 351 M CB -0.012 32.516 32.600 -0.121 0.000 1.934 351 M HN 0.561 nan 8.290 nan 0.000 0.461 352 P HA 0.290 nan 4.420 nan 0.000 0.289 352 P C -1.286 175.872 177.300 -0.236 0.000 1.299 352 P CA -0.460 62.380 63.100 -0.434 0.000 0.766 352 P CB 0.779 32.112 31.700 -0.611 0.000 1.226 353 R N -1.030 119.384 120.500 -0.144 0.000 2.778 353 R HA 0.527 4.867 4.340 0.000 0.000 0.277 353 R C -1.129 175.159 176.300 -0.020 0.000 0.977 353 R CA -0.549 55.513 56.100 -0.063 0.000 0.950 353 R CB 1.112 31.394 30.300 -0.030 0.000 1.165 353 R HN 0.451 nan 8.270 nan 0.000 0.474 354 c N 3.728 122.354 118.600 0.042 0.000 2.242 354 c HA 0.389 4.959 4.570 0.000 0.000 0.317 354 c C -0.320 173.881 174.090 0.186 0.000 1.087 354 c CA -0.719 55.670 56.329 0.099 0.000 1.535 354 c CB -0.350 42.228 42.510 0.113 0.000 1.893 354 c HN 0.679 nan 8.230 nan 0.000 0.426 355 K N 1.970 122.453 120.400 0.139 0.000 2.087 355 K HA 0.480 4.801 4.320 0.000 0.000 0.255 355 K C 0.099 176.752 176.600 0.089 0.000 0.988 355 K CA -0.458 55.916 56.287 0.145 0.000 0.915 355 K CB 1.557 34.086 32.500 0.048 0.000 1.043 355 K HN 0.607 nan 8.250 nan 0.000 0.457 356 I N 2.150 122.665 120.570 -0.091 0.000 2.648 356 I HA -0.041 4.129 4.170 0.000 0.000 0.284 356 I C 0.019 175.881 176.117 -0.425 0.000 1.153 356 I CA 0.122 60.987 61.300 -0.725 0.000 1.426 356 I CB 0.462 38.102 38.000 -0.601 0.000 1.381 356 I HN 0.450 nan 8.210 nan 0.000 0.571 357 K N 4.967 125.065 120.400 -0.503 0.000 2.319 357 K HA 0.076 4.396 4.320 0.000 0.000 0.265 357 K C -0.896 175.576 176.600 -0.214 0.000 1.000 357 K CA 0.033 56.142 56.287 -0.297 0.000 0.943 357 K CB 0.383 32.696 32.500 -0.311 0.000 0.950 357 K HN 0.458 nan 8.250 nan 0.000 0.485 358 D N 1.144 121.446 120.400 -0.162 0.000 2.505 358 D HA 0.167 4.807 4.640 0.000 0.000 0.250 358 D C -0.075 176.132 176.300 -0.154 0.000 1.164 358 D CA -0.734 53.181 54.000 -0.140 0.000 0.870 358 D CB 0.616 41.371 40.800 -0.074 0.000 1.160 358 D HN 0.564 nan 8.370 nan 0.000 0.549 359 c N 2.855 121.287 118.600 -0.281 0.000 2.578 359 c HA 0.718 5.288 4.570 0.000 0.000 0.285 359 c C 1.413 175.444 174.090 -0.098 0.000 1.297 359 c CA -0.157 55.981 56.329 -0.318 0.000 1.690 359 c CB -1.540 40.540 42.510 -0.718 0.000 1.773 359 c HN 0.775 nan 8.230 nan 0.000 0.594 360 G N 1.010 109.829 108.800 0.031 0.000 2.752 360 G HA2 -0.121 3.839 3.960 0.000 0.000 0.234 360 G HA3 -0.121 3.839 3.960 0.000 0.000 0.234 360 G C -0.638 174.534 174.900 0.452 0.000 1.367 360 G CA -0.657 44.566 45.100 0.206 0.000 0.879 360 G HN 0.546 nan 8.290 nan 0.000 0.563 361 Q N 0.428 120.403 119.800 0.291 0.000 2.330 361 Q HA 0.263 4.603 4.340 0.000 0.000 0.279 361 Q C -1.925 174.129 176.000 0.089 0.000 1.024 361 Q CA -0.743 55.197 55.803 0.229 0.000 0.900 361 Q CB 0.356 29.192 28.738 0.163 0.000 1.221 361 Q HN 0.345 nan 8.270 nan 0.000 0.396 362 P HA 0.035 nan 4.420 nan 0.000 0.269 362 P C -0.424 176.661 177.300 -0.358 0.000 1.215 362 P CA 0.024 62.578 63.100 -0.909 0.000 0.780 362 P CB 0.557 31.030 31.700 -2.045 0.000 0.898 363 R N 1.824 122.193 120.500 -0.218 0.000 2.489 363 R HA 0.081 4.421 4.340 0.000 0.000 0.287 363 R C 0.571 176.849 176.300 -0.038 0.000 1.053 363 R CA -0.237 55.815 56.100 -0.080 0.000 1.036 363 R CB -0.245 30.009 30.300 -0.077 0.000 0.966 363 R HN 0.492 nan 8.270 nan 0.000 0.432 364 N N 2.274 120.970 118.700 -0.006 0.000 2.458 364 N HA -0.054 4.686 4.740 0.000 0.000 0.258 364 N C -0.953 174.510 175.510 -0.077 0.000 1.219 364 N CA -0.160 52.903 53.050 0.021 0.000 0.902 364 N CB 0.525 39.016 38.487 0.006 0.000 1.076 364 N HN 0.370 nan 8.380 nan 0.000 0.455 365 L N 6.002 127.172 121.223 -0.087 0.000 2.272 365 L HA 0.553 4.893 4.340 0.000 0.000 0.284 365 L C -2.348 174.382 176.870 -0.234 0.000 1.045 365 L CA -2.228 52.461 54.840 -0.253 0.000 0.842 365 L CB 0.617 42.466 42.059 -0.350 0.000 1.224 365 L HN 0.575 nan 8.230 nan 0.000 0.430 366 P HA 0.026 nan 4.420 nan 0.000 0.262 366 P C -0.396 176.715 177.300 -0.315 0.000 1.182 366 P CA 0.451 63.432 63.100 -0.198 0.000 0.761 366 P CB 0.426 32.037 31.700 -0.148 0.000 0.795 367 N N 0.331 118.821 118.700 -0.351 0.000 2.782 367 N HA -0.139 4.601 4.740 0.000 0.000 0.251 367 N C 0.585 175.600 175.510 -0.826 0.000 1.101 367 N CA 1.694 54.409 53.050 -0.558 0.000 0.764 367 N CB -1.524 36.322 38.487 -1.068 0.000 1.122 367 N HN 0.742 nan 8.380 nan 0.000 0.561 368 G N -1.603 106.722 108.800 -0.791 0.000 2.947 368 G HA2 0.635 4.595 3.960 0.000 0.000 0.293 368 G HA3 0.635 4.595 3.960 0.000 0.000 0.293 368 G C -1.515 172.958 174.900 -0.712 0.000 1.243 368 G CA 0.188 44.754 45.100 -0.889 0.000 0.802 368 G HN 0.124 nan 8.290 nan 0.000 0.560 369 D N -2.270 117.695 120.400 -0.725 0.000 2.804 369 D HA 0.451 5.091 4.640 0.000 0.000 0.309 369 D C -1.782 174.146 176.300 -0.620 0.000 1.311 369 D CA -0.312 53.331 54.000 -0.594 0.000 0.765 369 D CB 1.890 42.337 40.800 -0.589 0.000 1.293 369 D HN 0.480 nan 8.370 nan 0.000 0.434 370 F N -0.445 119.237 119.950 -0.447 0.000 2.626 370 F HA 0.750 5.277 4.527 0.000 0.000 0.311 370 F C -0.971 174.762 175.800 -0.111 0.000 1.088 370 F CA -0.986 56.792 58.000 -0.369 0.000 0.949 370 F CB 1.294 39.744 39.000 -0.917 0.000 1.322 370 F HN 0.262 nan 8.300 nan 0.000 0.461 371 R N 1.383 121.936 120.500 0.089 0.000 2.686 371 R HA 0.489 4.829 4.340 0.000 0.000 0.286 371 R C -2.108 174.218 176.300 0.044 0.000 0.969 371 R CA -0.839 55.273 56.100 0.019 0.000 0.898 371 R CB 1.426 31.767 30.300 0.068 0.000 1.183 371 R HN 0.804 nan 8.270 nan 0.000 0.456 372 Y N 1.293 121.668 120.300 0.125 0.000 2.526 372 Y HA 0.030 4.580 4.550 0.000 0.000 0.330 372 Y C 1.551 177.499 175.900 0.079 0.000 1.156 372 Y CA 0.684 58.858 58.100 0.122 0.000 1.419 372 Y CB 1.494 40.026 38.460 0.121 0.000 1.250 372 Y HN 0.713 nan 8.280 nan 0.000 0.540 373 T N 1.300 115.975 114.554 0.202 0.000 3.043 373 T HA -0.016 4.334 4.350 0.000 0.000 0.263 373 T C 0.815 175.603 174.700 0.146 0.000 1.094 373 T CA 1.280 63.463 62.100 0.138 0.000 1.127 373 T CB 0.049 68.980 68.868 0.105 0.000 0.905 373 T HN 0.657 nan 8.240 nan 0.000 0.490 374 T N 0.836 115.513 114.554 0.204 0.000 2.765 374 T HA 0.219 4.569 4.350 0.000 0.000 0.251 374 T C 0.110 174.877 174.700 0.113 0.000 1.027 374 T CA -0.589 61.596 62.100 0.141 0.000 1.030 374 T CB 0.040 68.982 68.868 0.124 0.000 1.935 374 T HN -0.089 nan 8.240 nan 0.000 0.563 375 T N 3.135 117.715 114.554 0.043 0.000 2.736 375 T HA 0.095 4.445 4.350 0.000 0.000 0.275 375 T C 0.388 174.977 174.700 -0.186 0.000 0.962 375 T CA 0.115 62.192 62.100 -0.037 0.000 1.214 375 T CB -0.672 68.170 68.868 -0.043 0.000 0.904 375 T HN 0.365 nan 8.240 nan 0.000 0.529 376 M N 3.420 122.927 119.600 -0.155 0.000 2.274 376 M HA 0.113 4.593 4.480 0.000 0.000 0.377 376 M C 1.361 177.326 176.300 -0.558 0.000 1.428 376 M CA 1.874 56.991 55.300 -0.304 0.000 0.907 376 M CB -0.395 32.159 32.600 -0.077 0.000 1.974 376 M HN 1.007 nan 8.290 nan 0.000 0.479 377 G N 3.111 111.173 108.800 -1.230 0.000 2.205 377 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 377 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 377 G C -0.154 174.514 174.900 -0.387 0.000 0.980 377 G CA 0.100 44.805 45.100 -0.658 0.000 0.632 377 G HN 0.698 nan 8.290 nan 0.000 0.533 378 V N 2.292 121.965 119.914 -0.403 0.000 2.320 378 V HA 0.311 4.431 4.120 0.000 0.000 0.265 378 V C 0.372 176.539 176.094 0.121 0.000 1.048 378 V CA -0.553 61.695 62.300 -0.087 0.000 0.865 378 V CB 1.178 32.960 31.823 -0.068 0.000 1.043 378 V HN 0.328 nan 8.190 nan 0.000 0.474 379 N N 2.654 121.467 118.700 0.189 0.000 2.389 379 N HA 0.068 4.808 4.740 0.000 0.000 0.237 379 N C 0.501 175.961 175.510 -0.083 0.000 1.148 379 N CA 0.016 53.219 53.050 0.255 0.000 0.854 379 N CB 0.739 39.463 38.487 0.394 0.000 1.115 379 N HN 0.524 nan 8.380 nan 0.000 0.492 380 T N 0.309 114.818 114.554 -0.076 0.000 2.874 380 T HA 0.078 4.428 4.350 0.000 0.000 0.281 380 T C -0.232 174.363 174.700 -0.176 0.000 0.994 380 T CA -0.424 61.599 62.100 -0.128 0.000 1.015 380 T CB 0.668 69.487 68.868 -0.082 0.000 1.028 380 T HN 0.202 nan 8.240 nan 0.000 0.523 381 Y N 3.286 123.392 120.300 -0.324 0.000 3.032 381 Y HA -0.100 4.450 4.550 0.000 0.000 0.344 381 Y C 1.287 177.051 175.900 -0.226 0.000 1.273 381 Y CA 0.712 58.615 58.100 -0.328 0.000 1.588 381 Y CB 0.145 38.351 38.460 -0.424 0.000 1.209 381 Y HN 0.747 nan 8.280 nan 0.000 0.597 382 K N 0.834 120.749 120.400 -0.809 0.000 3.553 382 K HA -0.203 4.117 4.320 0.000 0.000 0.303 382 K C 0.075 176.518 176.600 -0.261 0.000 1.327 382 K CA 0.987 56.880 56.287 -0.656 0.000 0.983 382 K CB -1.910 30.137 32.500 -0.756 0.000 1.275 382 K HN 0.838 nan 8.250 nan 0.000 0.453 383 A N 1.271 123.983 122.820 -0.181 0.000 2.425 383 A HA 0.464 4.784 4.320 0.000 0.000 0.242 383 A C 0.231 177.935 177.584 0.200 0.000 1.077 383 A CA 0.268 52.330 52.037 0.042 0.000 0.781 383 A CB 0.352 19.429 19.000 0.128 0.000 1.020 383 A HN 0.265 nan 8.150 nan 0.000 0.494 384 R N 0.338 121.010 120.500 0.286 0.000 2.532 384 R HA 0.557 4.897 4.340 0.000 0.000 0.297 384 R C -0.859 175.567 176.300 0.209 0.000 0.984 384 R CA -0.335 55.924 56.100 0.265 0.000 0.884 384 R CB 1.493 31.878 30.300 0.142 0.000 1.182 384 R HN 0.823 nan 8.270 nan 0.000 0.442 385 I N -0.839 119.761 120.570 0.050 0.000 2.957 385 I HA 0.568 4.738 4.170 0.000 0.000 0.310 385 I C -1.106 174.915 176.117 -0.160 0.000 1.063 385 I CA -1.058 60.096 61.300 -0.243 0.000 1.033 385 I CB 2.355 39.814 38.000 -0.902 0.000 1.230 385 I HN 0.496 nan 8.210 nan 0.000 0.447 386 Q N 2.731 122.457 119.800 -0.124 0.000 2.290 386 Q HA 0.445 4.785 4.340 0.000 0.000 0.269 386 Q C -2.062 173.978 176.000 0.066 0.000 1.016 386 Q CA -0.558 55.257 55.803 0.019 0.000 0.754 386 Q CB 1.696 30.495 28.738 0.102 0.000 1.247 386 Q HN 0.710 nan 8.270 nan 0.000 0.451 387 Y N 2.836 123.169 120.300 0.056 0.000 2.300 387 Y HA 0.404 4.954 4.550 0.000 0.000 0.328 387 Y C -0.365 175.575 175.900 0.066 0.000 1.270 387 Y CA 0.060 58.135 58.100 -0.040 0.000 1.352 387 Y CB 0.909 39.261 38.460 -0.180 0.000 1.286 387 Y HN 0.615 nan 8.280 nan 0.000 0.536 388 Y N -1.884 118.501 120.300 0.142 0.000 2.624 388 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 388 Y C -1.485 174.400 175.900 -0.026 0.000 1.155 388 Y CA -2.143 55.988 58.100 0.052 0.000 1.046 388 Y CB 0.124 38.608 38.460 0.040 0.000 1.316 388 Y HN 0.524 nan 8.280 nan 0.000 0.457 389 c N 0.935 119.580 118.600 0.075 0.000 2.358 389 c HA 0.336 4.906 4.570 0.000 0.000 0.354 389 c C 0.206 174.368 174.090 0.121 0.000 1.183 389 c CA -0.615 55.684 56.329 -0.050 0.000 2.150 389 c CB 0.288 42.816 42.510 0.030 0.000 2.361 389 c HN 0.983 nan 8.230 nan 0.000 0.535 390 H N 0.954 120.108 119.070 0.140 0.000 3.460 390 H HA 0.107 4.663 4.556 0.000 0.000 0.238 390 H C 0.606 176.049 175.328 0.193 0.000 1.752 390 H CA -0.153 56.019 56.048 0.206 0.000 1.503 390 H CB -0.222 29.683 29.762 0.239 0.000 1.830 390 H HN 0.660 nan 8.280 nan 0.000 0.614 391 E N 3.070 123.386 120.200 0.194 0.000 2.408 391 E HA 0.018 4.368 4.350 0.000 0.000 0.259 391 E C -1.637 174.817 176.600 -0.244 0.000 1.110 391 E CA -1.737 54.672 56.400 0.015 0.000 0.929 391 E CB 0.727 30.442 29.700 0.024 0.000 0.971 391 E HN 0.300 nan 8.360 nan 0.000 0.438 392 P HA -0.091 nan 4.420 nan 0.000 0.245 392 P C 0.488 177.648 177.300 -0.233 0.000 1.206 392 P CA 0.845 63.747 63.100 -0.330 0.000 0.781 392 P CB -0.021 31.485 31.700 -0.323 0.000 0.994 393 Y N -0.936 119.397 120.300 0.055 0.000 2.242 393 Y HA -0.078 4.473 4.550 0.000 0.000 0.291 393 Y C 0.995 176.723 175.900 -0.286 0.000 1.137 393 Y CA 0.303 58.343 58.100 -0.101 0.000 1.181 393 Y CB -0.577 37.844 38.460 -0.066 0.000 0.989 393 Y HN -0.091 nan 8.280 nan 0.000 0.527 394 Y N -0.434 119.972 120.300 0.177 0.000 2.633 394 Y HA 0.550 5.100 4.550 0.000 0.000 0.339 394 Y C -0.461 175.479 175.900 0.068 0.000 1.045 394 Y CA -1.874 56.296 58.100 0.116 0.000 1.098 394 Y CB 1.744 40.264 38.460 0.100 0.000 1.296 394 Y HN -0.371 nan 8.280 nan 0.000 0.494 395 K N 1.279 121.814 120.400 0.225 0.000 2.501 395 K HA 0.479 4.799 4.320 0.000 0.000 0.252 395 K C -1.255 175.408 176.600 0.105 0.000 0.934 395 K CA -0.661 55.704 56.287 0.129 0.000 0.797 395 K CB 1.752 34.306 32.500 0.091 0.000 1.270 395 K HN 0.752 nan 8.250 nan 0.000 0.431 396 M N 3.547 123.194 119.600 0.078 0.000 2.239 396 M HA 0.069 4.549 4.480 0.000 0.000 0.348 396 M C 0.007 176.335 176.300 0.048 0.000 1.239 396 M CA 0.206 55.536 55.300 0.050 0.000 1.114 396 M CB 0.727 33.360 32.600 0.055 0.000 1.641 396 M HN 0.745 nan 8.290 nan 0.000 0.453 397 Q N 3.164 122.985 119.800 0.035 0.000 2.392 397 Q HA 0.205 4.545 4.340 0.000 0.000 0.262 397 Q C -0.987 175.031 176.000 0.031 0.000 1.003 397 Q CA 0.421 56.243 55.803 0.033 0.000 0.888 397 Q CB 0.906 29.658 28.738 0.024 0.000 1.260 397 Q HN 0.856 nan 8.270 nan 0.000 0.435 409 V N 1.444 121.543 119.914 0.309 0.000 2.350 409 V HA 0.587 4.708 4.120 0.000 0.000 0.276 409 V C -0.781 175.456 176.094 0.237 0.000 1.028 409 V CA -0.648 61.801 62.300 0.249 0.000 0.860 409 V CB 0.470 32.354 31.823 0.102 0.000 0.990 409 V HN 0.344 nan 8.190 nan 0.000 0.453 410 Y N 2.417 122.753 120.300 0.060 0.000 2.361 410 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 410 Y C 0.543 176.599 175.900 0.260 0.000 0.965 410 Y CA -0.963 57.224 58.100 0.145 0.000 1.091 410 Y CB 2.225 40.777 38.460 0.153 0.000 1.182 410 Y HN 0.701 nan 8.280 nan 0.000 0.450 411 T N -0.850 113.905 114.554 0.335 0.000 2.952 411 T HA 0.362 4.712 4.350 0.000 0.000 0.286 411 T C -0.453 174.340 174.700 0.155 0.000 1.024 411 T CA -0.802 61.455 62.100 0.261 0.000 1.029 411 T CB 1.394 70.303 68.868 0.067 0.000 1.094 411 T HN 0.814 nan 8.240 nan 0.000 0.515 412 c N 4.225 122.706 118.600 -0.199 0.000 2.416 412 c HA 0.504 5.074 4.570 0.000 0.000 0.355 412 c C 0.963 174.930 174.090 -0.205 0.000 1.211 412 c CA -0.260 55.765 56.329 -0.506 0.000 1.699 412 c CB -2.071 39.907 42.510 -0.887 0.000 2.310 412 c HN 0.978 nan 8.230 nan 0.000 0.539 413 T N 5.008 119.510 114.554 -0.088 0.000 2.855 413 T HA 0.226 4.576 4.350 0.000 0.000 0.314 413 T C 1.387 176.173 174.700 0.143 0.000 1.077 413 T CA 0.374 62.495 62.100 0.035 0.000 1.095 413 T CB 0.812 69.692 68.868 0.020 0.000 0.987 413 T HN 0.919 nan 8.240 nan 0.000 0.546 414 A N 0.911 123.867 122.820 0.227 0.000 2.070 414 A HA -0.117 4.203 4.320 0.000 0.000 0.220 414 A C 2.106 179.633 177.584 -0.093 0.000 1.159 414 A CA 1.375 53.419 52.037 0.011 0.000 0.656 414 A CB -0.657 18.337 19.000 -0.011 0.000 0.800 414 A HN 0.883 nan 8.150 nan 0.000 0.453 415 Q N -1.083 118.699 119.800 -0.030 0.000 2.482 415 Q HA 0.196 4.536 4.340 0.000 0.000 0.209 415 Q C 1.027 176.991 176.000 -0.061 0.000 0.961 415 Q CA 0.615 56.394 55.803 -0.041 0.000 0.945 415 Q CB -0.277 28.453 28.738 -0.012 0.000 1.012 415 Q HN 0.857 nan 8.270 nan 0.000 0.515 416 G N 1.231 109.978 108.800 -0.088 0.000 2.136 416 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 416 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 416 G C 0.021 174.838 174.900 -0.138 0.000 0.989 416 G CA 0.493 45.517 45.100 -0.126 0.000 0.682 416 G HN 0.511 nan 8.290 nan 0.000 0.522 417 I N -4.835 115.664 120.570 -0.118 0.000 2.769 417 I HA 0.693 4.863 4.170 0.000 0.000 0.298 417 I C -0.183 175.913 176.117 -0.035 0.000 1.128 417 I CA -2.221 59.039 61.300 -0.068 0.000 1.031 417 I CB 1.186 39.207 38.000 0.034 0.000 1.235 417 I HN -0.029 nan 8.210 nan 0.000 0.423 418 W N 4.425 125.760 121.300 0.058 0.000 2.253 418 W HA 0.463 5.123 4.660 0.000 0.000 0.322 418 W C 0.151 176.793 176.519 0.205 0.000 1.342 418 W CA 0.042 57.453 57.345 0.109 0.000 1.218 418 W CB 0.657 30.160 29.460 0.071 0.000 1.205 418 W HN 0.347 nan 8.180 nan 0.000 0.551 419 K N 2.442 123.089 120.400 0.412 0.000 2.469 419 K HA 0.396 4.716 4.320 0.000 0.000 0.268 419 K C -0.887 175.611 176.600 -0.170 0.000 1.027 419 K CA -1.218 55.171 56.287 0.170 0.000 0.893 419 K CB 2.398 34.941 32.500 0.071 0.000 1.460 419 K HN 0.559 nan 8.250 nan 0.000 0.449 420 N N 0.236 118.684 118.700 -0.420 0.000 2.367 420 N HA 0.069 4.809 4.740 0.000 0.000 0.278 420 N C -1.168 174.188 175.510 -0.256 0.000 1.117 420 N CA -0.465 52.280 53.050 -0.507 0.000 0.867 420 N CB 1.873 39.692 38.487 -1.114 0.000 1.649 420 N HN 0.480 nan 8.380 nan 0.000 0.479 421 E N 1.278 121.386 120.200 -0.153 0.000 3.259 421 E HA -0.063 4.287 4.350 0.000 0.000 0.307 421 E C -0.389 176.164 176.600 -0.078 0.000 1.375 421 E CA 0.640 56.989 56.400 -0.086 0.000 1.472 421 E CB 0.138 29.807 29.700 -0.053 0.000 1.174 421 E HN 0.580 nan 8.360 nan 0.000 0.473 422 Q N -0.953 118.792 119.800 -0.091 0.000 1.478 422 Q HA 0.057 4.397 4.340 0.000 0.000 0.147 422 Q C 0.839 176.809 176.000 -0.050 0.000 0.419 422 Q CA -0.585 55.182 55.803 -0.059 0.000 0.745 422 Q CB 0.079 28.783 28.738 -0.056 0.000 0.744 422 Q HN -0.062 nan 8.270 nan 0.000 0.145 423 K N 1.129 121.499 120.400 -0.051 0.000 2.286 423 K HA -0.044 4.276 4.320 0.000 0.000 0.203 423 K C 0.956 177.558 176.600 0.003 0.000 1.045 423 K CA 1.166 57.450 56.287 -0.004 0.000 0.935 423 K CB -0.330 32.202 32.500 0.054 0.000 0.737 423 K HN 0.503 nan 8.250 nan 0.000 0.460 424 G N 1.453 110.223 108.800 -0.051 0.000 2.543 424 G HA2 -0.431 3.529 3.960 0.000 0.000 0.286 424 G HA3 -0.431 3.529 3.960 0.000 0.000 0.286 424 G C 0.667 175.610 174.900 0.072 0.000 1.153 424 G CA 0.452 45.544 45.100 -0.014 0.000 0.968 424 G HN 0.401 nan 8.290 nan 0.000 0.544 425 E N 1.205 121.472 120.200 0.112 0.000 2.347 425 E HA 0.030 4.380 4.350 0.000 0.000 0.196 425 E C 0.853 177.576 176.600 0.205 0.000 1.008 425 E CA 0.653 57.160 56.400 0.179 0.000 0.852 425 E CB -0.117 29.652 29.700 0.116 0.000 0.783 425 E HN 0.475 nan 8.360 nan 0.000 0.505 426 K N 1.815 122.309 120.400 0.156 0.000 2.298 426 K HA 0.178 4.498 4.320 0.000 0.000 0.280 426 K C 0.551 177.247 176.600 0.161 0.000 1.032 426 K CA -0.294 56.056 56.287 0.106 0.000 0.958 426 K CB 1.080 33.612 32.500 0.054 0.000 0.978 426 K HN 0.188 nan 8.250 nan 0.000 0.472 427 I N 0.123 120.668 120.570 -0.041 0.000 3.021 427 I HA 0.354 4.524 4.170 0.000 0.000 0.303 427 I C -2.279 173.718 176.117 -0.200 0.000 1.044 427 I CA -2.451 58.673 61.300 -0.293 0.000 1.266 427 I CB 0.414 38.011 38.000 -0.673 0.000 1.447 427 I HN 0.339 nan 8.210 nan 0.000 0.593 428 P HA 0.274 nan 4.420 nan 0.000 0.277 428 P C -1.335 175.853 177.300 -0.187 0.000 1.276 428 P CA -0.535 62.477 63.100 -0.147 0.000 0.788 428 P CB 0.418 32.051 31.700 -0.112 0.000 1.114 429 R N -0.007 120.431 120.500 -0.104 0.000 2.534 429 R HA 0.515 4.855 4.340 0.000 0.000 0.301 429 R C -1.573 174.692 176.300 -0.058 0.000 0.961 429 R CA -0.493 55.554 56.100 -0.088 0.000 0.871 429 R CB 0.530 30.806 30.300 -0.040 0.000 1.170 429 R HN 0.448 nan 8.270 nan 0.000 0.446 430 c N 6.415 124.967 118.600 -0.080 0.000 2.265 430 c HA 0.440 5.010 4.570 0.000 0.000 0.332 430 c C -0.041 174.121 174.090 0.121 0.000 1.248 430 c CA -0.683 55.633 56.329 -0.022 0.000 1.727 430 c CB -0.483 41.927 42.510 -0.167 0.000 2.348 430 c HN 0.660 nan 8.230 nan 0.000 0.519 431 L N 5.284 126.624 121.223 0.195 0.000 2.344 431 L HA 0.460 4.800 4.340 0.000 0.000 0.272 431 L C -2.283 174.767 176.870 0.301 0.000 1.035 431 L CA -1.887 53.096 54.840 0.239 0.000 0.807 431 L CB 0.762 42.899 42.059 0.130 0.000 1.237 431 L HN 0.266 nan 8.230 nan 0.000 0.442 432 P HA 0.044 nan 4.420 nan 0.000 0.268 432 P C -0.795 176.492 177.300 -0.021 0.000 1.204 432 P CA -0.089 62.977 63.100 -0.056 0.000 0.768 432 P CB 0.747 32.455 31.700 0.013 0.000 0.842 433 V N 4.113 123.983 119.914 -0.074 0.000 2.427 433 V HA 0.273 4.393 4.120 0.000 0.000 0.286 433 V C 0.623 176.730 176.094 0.023 0.000 1.034 433 V CA -0.244 62.058 62.300 0.003 0.000 0.893 433 V CB 0.901 32.733 31.823 0.014 0.000 0.982 433 V HN 0.815 nan 8.190 nan 0.000 0.452 434 c N 2.674 121.302 118.600 0.047 0.000 2.401 434 c HA 0.930 5.500 4.570 0.000 0.000 0.356 434 c C 1.551 175.699 174.090 0.097 0.000 1.192 434 c CA 0.134 56.505 56.329 0.070 0.000 2.028 434 c CB 0.626 43.169 42.510 0.054 0.000 2.344 434 c HN 1.576 nan 8.230 nan 0.000 0.525 435 G N 1.193 110.072 108.800 0.131 0.000 2.257 435 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 435 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 435 G C 0.081 175.166 174.900 0.308 0.000 0.984 435 G CA 0.741 45.965 45.100 0.207 0.000 0.626 435 G HN 0.920 nan 8.290 nan 0.000 0.540 436 K N 1.766 122.288 120.400 0.203 0.000 2.403 436 K HA 0.382 4.702 4.320 0.000 0.000 0.235 436 K C -2.417 174.254 176.600 0.117 0.000 1.142 436 K CA -1.606 54.789 56.287 0.180 0.000 1.114 436 K CB 1.177 33.744 32.500 0.111 0.000 1.777 436 K HN 0.228 nan 8.250 nan 0.000 0.424 437 P HA -0.057 nan 4.420 nan 0.000 0.269 437 P C 0.924 178.196 177.300 -0.046 0.000 1.217 437 P CA -0.324 62.723 63.100 -0.088 0.000 0.783 437 P CB 0.806 32.296 31.700 -0.351 0.000 0.898 438 V N 0.719 120.598 119.914 -0.059 0.000 2.407 438 V HA -0.085 4.035 4.120 0.000 0.000 0.245 438 V C 1.167 177.218 176.094 -0.071 0.000 1.041 438 V CA 1.572 63.860 62.300 -0.020 0.000 1.040 438 V CB -0.821 31.015 31.823 0.023 0.000 0.671 438 V HN 0.688 nan 8.190 nan 0.000 0.455 439 N N 1.076 119.687 118.700 -0.148 0.000 2.918 439 N HA 0.219 4.959 4.740 0.000 0.000 0.270 439 N C -2.785 172.559 175.510 -0.278 0.000 1.536 439 N CA -1.444 51.504 53.050 -0.171 0.000 0.877 439 N CB 1.398 39.787 38.487 -0.163 0.000 1.190 439 N HN 0.254 nan 8.380 nan 0.000 0.492 440 P HA -0.000 nan 4.420 nan 0.000 0.272 440 P C 0.482 177.613 177.300 -0.281 0.000 1.230 440 P CA -0.232 62.674 63.100 -0.324 0.000 0.788 440 P CB 1.084 32.771 31.700 -0.021 0.000 0.949 441 V N -1.245 118.426 119.914 -0.404 0.000 3.096 441 V HA 0.137 4.257 4.120 0.000 0.000 0.306 441 V C 0.573 176.663 176.094 -0.007 0.000 1.088 441 V CA -0.565 61.589 62.300 -0.243 0.000 1.129 441 V CB -0.445 31.179 31.823 -0.331 0.000 1.014 441 V HN 0.628 nan 8.190 nan 0.000 0.486 442 E N 1.657 121.903 120.200 0.077 0.000 2.415 442 E HA 0.057 4.407 4.350 0.000 0.000 0.263 442 E C -0.081 176.611 176.600 0.154 0.000 0.995 442 E CA -0.091 56.370 56.400 0.102 0.000 0.915 442 E CB 0.411 30.174 29.700 0.105 0.000 0.951 442 E HN 0.805 nan 8.360 nan 0.000 0.449 443 Q N 3.929 123.797 119.800 0.114 0.000 2.271 443 Q HA 0.086 4.426 4.340 0.000 0.000 0.273 443 Q C -0.172 175.892 176.000 0.106 0.000 1.051 443 Q CA 0.390 56.261 55.803 0.115 0.000 0.901 443 Q CB 0.729 29.499 28.738 0.053 0.000 1.174 443 Q HN 0.348 nan 8.270 nan 0.000 0.385 444 R N 1.758 122.336 120.500 0.130 0.000 3.076 444 R HA 0.395 4.735 4.340 0.000 0.000 0.239 444 R C -0.382 175.942 176.300 0.039 0.000 1.392 444 R CA -0.774 55.377 56.100 0.085 0.000 1.044 444 R CB 0.913 31.282 30.300 0.115 0.000 1.389 444 R HN 0.564 nan 8.270 nan 0.000 0.498 445 Q N 0.442 120.248 119.800 0.011 0.000 2.155 445 Q HA 0.133 4.473 4.340 0.000 0.000 0.278 445 Q C -1.319 174.661 176.000 -0.034 0.000 0.851 445 Q CA -0.074 55.718 55.803 -0.018 0.000 1.052 445 Q CB 1.105 29.833 28.738 -0.016 0.000 1.307 445 Q HN 0.520 nan 8.270 nan 0.000 0.403 446 Q N -0.901 118.874 119.800 -0.041 0.000 2.386 446 Q HA 0.446 4.786 4.340 0.000 0.000 0.274 446 Q C -0.765 175.188 176.000 -0.079 0.000 1.011 446 Q CA -1.016 54.750 55.803 -0.062 0.000 0.867 446 Q CB 1.322 30.031 28.738 -0.049 0.000 1.409 446 Q HN 0.086 nan 8.270 nan 0.000 0.395 447 I N 2.476 122.981 120.570 -0.109 0.000 3.045 447 I HA -0.145 4.025 4.170 0.000 0.000 0.306 447 I C -0.470 175.600 176.117 -0.079 0.000 1.232 447 I CA 1.227 62.463 61.300 -0.107 0.000 1.415 447 I CB -0.247 37.659 38.000 -0.157 0.000 1.364 447 I HN 0.456 nan 8.210 nan 0.000 0.538 448 I N 6.211 126.737 120.570 -0.073 0.000 2.436 448 I HA 0.443 4.613 4.170 0.000 0.000 0.289 448 I C 0.898 176.965 176.117 -0.082 0.000 1.010 448 I CA -0.495 60.766 61.300 -0.066 0.000 1.098 448 I CB 1.643 39.614 38.000 -0.048 0.000 1.266 448 I HN 0.612 nan 8.210 nan 0.000 0.434 449 G N 3.388 112.139 108.800 -0.080 0.000 2.553 449 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 449 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 449 G C 0.362 175.173 174.900 -0.148 0.000 1.349 449 G CA -0.498 44.552 45.100 -0.083 0.000 1.037 449 G HN 0.825 nan 8.290 nan 0.000 0.508 450 G N -0.973 107.753 108.800 -0.124 0.000 2.163 450 G HA2 0.362 4.322 3.960 0.000 0.000 0.239 450 G HA3 0.362 4.322 3.960 0.000 0.000 0.239 450 G C -0.114 174.654 174.900 -0.221 0.000 1.148 450 G CA 0.361 45.366 45.100 -0.158 0.000 0.880 450 G HN 0.563 nan 8.290 nan 0.000 0.466 451 Q N 0.657 120.260 119.800 -0.329 0.000 2.435 451 Q HA 0.252 4.592 4.340 0.000 0.000 0.282 451 Q C -0.711 175.202 176.000 -0.145 0.000 1.020 451 Q CA -0.965 54.656 55.803 -0.303 0.000 0.820 451 Q CB 2.552 30.956 28.738 -0.556 0.000 1.436 451 Q HN 0.557 nan 8.270 nan 0.000 0.395 452 K N 0.860 121.274 120.400 0.024 0.000 2.276 452 K HA 0.483 4.803 4.320 0.000 0.000 0.283 452 K C -0.575 176.211 176.600 0.310 0.000 1.044 452 K CA -0.038 56.328 56.287 0.131 0.000 0.944 452 K CB 0.918 33.474 32.500 0.093 0.000 1.012 452 K HN 0.629 nan 8.250 nan 0.000 0.472 453 A N 4.075 127.100 122.820 0.341 0.000 2.340 453 A HA 0.249 4.569 4.320 0.000 0.000 0.268 453 A C -0.259 177.382 177.584 0.095 0.000 1.100 453 A CA -0.407 51.816 52.037 0.309 0.000 0.803 453 A CB 0.460 19.580 19.000 0.200 0.000 1.043 453 A HN 0.550 nan 8.150 nan 0.000 0.488 454 K N 1.333 121.728 120.400 -0.008 0.000 2.127 454 K HA 0.283 4.603 4.320 0.000 0.000 0.240 454 K C 1.320 177.821 176.600 -0.166 0.000 1.024 454 K CA -0.936 55.303 56.287 -0.080 0.000 0.918 454 K CB 0.320 32.758 32.500 -0.103 0.000 1.108 454 K HN 0.666 nan 8.250 nan 0.000 0.485 455 M N 0.653 120.143 119.600 -0.185 0.000 2.106 455 M HA -0.116 4.364 4.480 0.000 0.000 0.259 455 M C 1.480 177.613 176.300 -0.278 0.000 1.068 455 M CA 1.980 57.133 55.300 -0.245 0.000 1.100 455 M CB -1.234 31.229 32.600 -0.228 0.000 1.351 455 M HN 0.829 nan 8.290 nan 0.000 0.404 456 G N -1.558 107.066 108.800 -0.294 0.000 3.393 456 G HA2 -0.004 3.956 3.960 0.000 0.000 0.255 456 G HA3 -0.004 3.956 3.960 0.000 0.000 0.255 456 G C 1.132 175.703 174.900 -0.549 0.000 1.097 456 G CA -0.159 44.727 45.100 -0.358 0.000 0.780 456 G HN 0.324 nan 8.290 nan 0.000 0.540 457 N N 1.081 119.408 118.700 -0.621 0.000 2.058 457 N HA -0.037 4.703 4.740 0.000 0.000 0.191 457 N C 0.013 174.471 175.510 -1.753 0.000 1.037 457 N CA 0.851 53.251 53.050 -1.083 0.000 0.848 457 N CB -0.190 37.716 38.487 -0.969 0.000 1.021 457 N HN 0.309 nan 8.380 nan 0.000 0.422 458 F N 0.686 120.010 119.950 -1.043 0.000 2.471 458 F HA 0.351 4.878 4.527 0.000 0.000 0.318 458 F C -1.587 173.313 175.800 -1.500 0.000 1.308 458 F CA -1.931 55.060 58.000 -1.681 0.000 1.162 458 F CB 1.402 39.737 39.000 -1.109 0.000 1.383 458 F HN -0.030 nan 8.300 nan 0.000 0.552 459 P HA -0.194 nan 4.420 nan 0.000 0.222 459 P C 0.931 178.003 177.300 -0.379 0.000 1.142 459 P CA 1.503 64.255 63.100 -0.580 0.000 0.788 459 P CB -0.150 31.311 31.700 -0.397 0.000 0.767 460 W N -0.590 120.679 121.300 -0.052 0.000 3.290 460 W HA 0.384 5.044 4.660 0.000 0.000 0.287 460 W C 0.589 177.136 176.519 0.047 0.000 1.288 460 W CA -0.700 56.645 57.345 0.001 0.000 1.725 460 W CB -1.505 27.963 29.460 0.014 0.000 1.103 460 W HN -0.166 nan 8.180 nan 0.000 0.670 461 Q N 2.311 121.981 119.800 -0.216 0.000 2.300 461 Q HA 0.269 4.609 4.340 0.000 0.000 0.280 461 Q C -0.825 175.268 176.000 0.155 0.000 1.033 461 Q CA 0.325 56.144 55.803 0.026 0.000 0.903 461 Q CB 0.881 29.564 28.738 -0.091 0.000 1.195 461 Q HN 0.142 nan 8.270 nan 0.000 0.386 462 V N 5.912 125.964 119.914 0.231 0.000 2.487 462 V HA 0.385 4.505 4.120 0.000 0.000 0.298 462 V C -0.851 175.447 176.094 0.339 0.000 1.028 462 V CA -0.828 61.618 62.300 0.245 0.000 0.860 462 V CB 1.268 33.187 31.823 0.161 0.000 0.991 462 V HN 0.780 nan 8.190 nan 0.000 0.427 463 F N 3.720 123.839 119.950 0.281 0.000 2.391 463 F HA 0.618 5.145 4.527 0.000 0.000 0.359 463 F C 0.449 176.396 175.800 0.245 0.000 1.122 463 F CA 0.375 58.546 58.000 0.285 0.000 1.120 463 F CB 1.155 40.232 39.000 0.128 0.000 1.142 463 F HN 0.507 nan 8.300 nan 0.000 0.483 464 T N 5.870 120.153 114.554 -0.451 0.000 2.952 464 T HA 0.345 4.695 4.350 0.000 0.000 0.286 464 T C -1.045 173.332 174.700 -0.537 0.000 1.024 464 T CA -0.799 61.106 62.100 -0.324 0.000 1.029 464 T CB 0.762 69.531 68.868 -0.165 0.000 1.094 464 T HN 0.733 nan 8.240 nan 0.000 0.515 465 N N 2.313 120.884 118.700 -0.215 0.000 3.112 465 N HA 0.235 4.975 4.740 0.000 0.000 0.231 465 N C -1.886 173.586 175.510 -0.064 0.000 1.385 465 N CA -0.151 52.831 53.050 -0.114 0.000 0.790 465 N CB 0.421 38.948 38.487 0.067 0.000 1.563 465 N HN 0.448 nan 8.380 nan 0.000 0.613 466 I N 3.203 123.711 120.570 -0.104 0.000 2.563 466 I HA 0.301 4.471 4.170 0.000 0.000 0.285 466 I C 0.239 176.245 176.117 -0.184 0.000 1.123 466 I CA -0.525 60.634 61.300 -0.234 0.000 1.059 466 I CB 1.414 39.242 38.000 -0.286 0.000 1.229 466 I HN 0.508 nan 8.210 nan 0.000 0.442 467 H N 2.388 121.443 119.070 -0.024 0.000 4.392 467 H HA -0.170 4.386 4.556 0.000 0.000 0.131 467 H C 0.503 175.836 175.328 0.007 0.000 0.736 467 H CA 1.170 57.210 56.048 -0.013 0.000 1.251 467 H CB -1.241 28.509 29.762 -0.020 0.000 0.781 467 H HN 1.063 nan 8.280 nan 0.000 0.503 468 G N -0.644 108.218 108.800 0.102 0.000 2.361 468 G HA2 0.233 4.193 3.960 0.000 0.000 0.305 468 G HA3 0.233 4.193 3.960 0.000 0.000 0.305 468 G C -1.019 173.896 174.900 0.024 0.000 1.367 468 G CA -0.523 44.623 45.100 0.077 0.000 0.951 468 G HN 0.255 nan 8.290 nan 0.000 0.615 469 R N -0.189 120.327 120.500 0.027 0.000 2.502 469 R HA 0.433 4.773 4.340 0.000 0.000 0.292 469 R C 0.824 177.099 176.300 -0.043 0.000 0.998 469 R CA 1.436 57.508 56.100 -0.047 0.000 1.056 469 R CB 0.400 30.750 30.300 0.084 0.000 0.939 469 R HN 0.966 nan 8.270 nan 0.000 0.411 470 G N 0.733 109.430 108.800 -0.172 0.000 2.725 470 G HA2 0.657 4.617 3.960 0.000 0.000 0.288 470 G HA3 0.657 4.617 3.960 0.000 0.000 0.288 470 G C -1.108 173.756 174.900 -0.059 0.000 1.399 470 G CA -0.479 44.582 45.100 -0.066 0.000 0.859 470 G HN 0.678 nan 8.290 nan 0.000 0.479 471 G N -2.243 106.581 108.800 0.040 0.000 3.015 471 G HA2 0.953 4.913 3.960 0.000 0.000 0.281 471 G HA3 0.953 4.913 3.960 0.000 0.000 0.281 471 G C -0.363 174.598 174.900 0.101 0.000 1.386 471 G CA -0.204 44.964 45.100 0.113 0.000 0.959 471 G HN 1.758 nan 8.290 nan 0.000 0.522 472 G N -2.315 106.577 108.800 0.153 0.000 2.356 472 G HA2 0.673 4.633 3.960 0.000 0.000 0.294 472 G HA3 0.673 4.633 3.960 0.000 0.000 0.294 472 G C -1.553 173.475 174.900 0.214 0.000 1.423 472 G CA 0.352 45.543 45.100 0.152 0.000 0.806 472 G HN 1.685 nan 8.290 nan 0.000 0.527 473 A N 0.231 123.182 122.820 0.218 0.000 2.356 473 A HA 0.730 5.050 4.320 0.000 0.000 0.310 473 A C -0.245 177.476 177.584 0.228 0.000 1.075 473 A CA -0.630 51.578 52.037 0.286 0.000 0.746 473 A CB 1.558 20.705 19.000 0.244 0.000 1.221 473 A HN 1.406 nan 8.150 nan 0.000 0.443 474 L N 3.682 125.054 121.223 0.249 0.000 2.462 474 L HA 0.362 4.703 4.340 0.000 0.000 0.272 474 L C -1.193 175.794 176.870 0.196 0.000 1.166 474 L CA 0.353 55.305 54.840 0.187 0.000 0.880 474 L CB 0.025 42.172 42.059 0.146 0.000 1.142 474 L HN 0.662 nan 8.230 nan 0.000 0.473 475 L N 5.638 126.985 121.223 0.208 0.000 2.333 475 L HA 0.538 4.878 4.340 0.000 0.000 0.280 475 L C 0.892 177.911 176.870 0.248 0.000 1.004 475 L CA -0.035 54.921 54.840 0.193 0.000 0.820 475 L CB 1.548 43.709 42.059 0.170 0.000 1.247 475 L HN 0.944 nan 8.230 nan 0.000 0.416 476 G N 2.798 111.705 108.800 0.177 0.000 2.574 476 G HA2 -0.333 3.627 3.960 0.000 0.000 0.286 476 G HA3 -0.333 3.627 3.960 0.000 0.000 0.286 476 G C 0.392 175.397 174.900 0.175 0.000 1.212 476 G CA 0.572 45.786 45.100 0.190 0.000 0.979 476 G HN 0.659 nan 8.290 nan 0.000 0.557 477 D N 0.634 121.161 120.400 0.211 0.000 2.277 477 D HA 0.111 4.751 4.640 0.000 0.000 0.209 477 D C 2.149 178.487 176.300 0.062 0.000 0.970 477 D CA 1.267 55.358 54.000 0.151 0.000 0.874 477 D CB 0.077 40.983 40.800 0.176 0.000 0.982 477 D HN 0.656 nan 8.370 nan 0.000 0.504 478 R N -1.354 119.152 120.500 0.009 0.000 2.599 478 R HA 0.279 4.619 4.340 0.000 0.000 0.451 478 R C -1.144 174.796 176.300 -0.601 0.000 0.988 478 R CA -0.582 55.340 56.100 -0.297 0.000 1.085 478 R CB -0.703 29.337 30.300 -0.432 0.000 1.452 478 R HN -0.138 nan 8.270 nan 0.000 0.596 479 W N 2.285 123.593 121.300 0.014 0.000 2.785 479 W HA 0.547 5.207 4.660 0.000 0.000 0.333 479 W C -0.197 176.336 176.519 0.024 0.000 1.062 479 W CA -1.120 56.233 57.345 0.013 0.000 1.233 479 W CB 1.531 30.997 29.460 0.010 0.000 1.413 479 W HN 0.063 nan 8.180 nan 0.000 0.489 480 I N 2.213 122.917 120.570 0.223 0.000 2.406 480 I HA 0.594 4.764 4.170 0.000 0.000 0.290 480 I C -1.217 175.011 176.117 0.186 0.000 0.999 480 I CA -1.128 60.273 61.300 0.169 0.000 1.124 480 I CB 1.357 39.409 38.000 0.087 0.000 1.289 480 I HN 0.319 nan 8.210 nan 0.000 0.441 481 L N 6.420 127.750 121.223 0.178 0.000 2.326 481 L HA 0.684 5.024 4.340 0.000 0.000 0.278 481 L C 0.085 177.034 176.870 0.132 0.000 1.092 481 L CA 0.973 55.910 54.840 0.161 0.000 0.810 481 L CB 1.390 43.539 42.059 0.150 0.000 1.153 481 L HN 0.989 nan 8.230 nan 0.000 0.439 482 T N 2.786 117.403 114.554 0.105 0.000 2.653 482 T HA 0.751 5.101 4.350 0.000 0.000 0.306 482 T C -1.518 173.183 174.700 0.003 0.000 1.426 482 T CA -0.046 62.089 62.100 0.058 0.000 1.008 482 T CB 0.622 69.513 68.868 0.039 0.000 1.692 482 T HN 0.902 nan 8.240 nan 0.000 0.483 483 A N 0.406 123.177 122.820 -0.082 0.000 2.304 483 A HA 0.791 5.111 4.320 0.000 0.000 0.301 483 A C 1.438 178.885 177.584 -0.229 0.000 1.132 483 A CA 0.270 52.199 52.037 -0.180 0.000 0.819 483 A CB 0.537 19.321 19.000 -0.360 0.000 1.094 483 A HN 1.274 nan 8.150 nan 0.000 0.492 484 A N 0.675 123.327 122.820 -0.280 0.000 1.930 484 A HA -0.122 4.198 4.320 0.000 0.000 0.217 484 A C 1.732 179.112 177.584 -0.339 0.000 1.175 484 A CA 1.670 53.432 52.037 -0.458 0.000 0.627 484 A CB -1.067 17.271 19.000 -1.102 0.000 0.815 484 A HN 1.082 nan 8.150 nan 0.000 0.443 485 H N -2.150 116.844 119.070 -0.125 0.000 2.561 485 H HA 0.005 4.561 4.556 0.000 0.000 0.278 485 H C 1.366 176.764 175.328 0.116 0.000 1.014 485 H CA 1.335 57.452 56.048 0.115 0.000 1.211 485 H CB -0.400 29.576 29.762 0.356 0.000 1.365 485 H HN 0.303 nan 8.280 nan 0.000 0.594 486 T N 0.782 115.272 114.554 -0.106 0.000 3.014 486 T HA 0.109 4.459 4.350 0.000 0.000 0.263 486 T C 2.060 176.822 174.700 0.104 0.000 1.078 486 T CA 0.323 62.417 62.100 -0.010 0.000 1.135 486 T CB 0.128 68.911 68.868 -0.142 0.000 0.895 486 T HN 0.267 nan 8.240 nan 0.000 0.480 487 L N -1.190 120.074 121.223 0.069 0.000 2.425 487 L HA 0.269 4.609 4.340 0.000 0.000 0.215 487 L C -0.381 176.410 176.870 -0.130 0.000 1.065 487 L CA 0.449 55.288 54.840 -0.001 0.000 0.842 487 L CB 0.485 42.571 42.059 0.045 0.000 1.033 487 L HN 0.170 nan 8.230 nan 0.000 0.474 488 Y N -0.329 120.011 120.300 0.066 0.000 2.681 488 Y HA 0.369 4.920 4.550 0.000 0.000 0.347 488 Y C -2.428 173.497 175.900 0.042 0.000 1.029 488 Y CA -2.946 55.185 58.100 0.053 0.000 1.279 488 Y CB 0.421 38.926 38.460 0.075 0.000 1.096 488 Y HN -0.121 nan 8.280 nan 0.000 0.580 489 P HA 0.129 nan 4.420 nan 0.000 0.272 489 P C 0.587 177.847 177.300 -0.067 0.000 1.240 489 P CA -0.395 62.684 63.100 -0.035 0.000 0.791 489 P CB 1.199 32.761 31.700 -0.230 0.000 0.978 490 K N 0.243 120.598 120.400 -0.074 0.000 2.305 490 K HA 0.004 4.324 4.320 0.000 0.000 0.199 490 K C 0.965 177.512 176.600 -0.088 0.000 1.047 490 K CA 0.656 56.867 56.287 -0.127 0.000 0.976 490 K CB 0.186 32.538 32.500 -0.246 0.000 0.765 490 K HN 0.556 nan 8.250 nan 0.000 0.474 491 E N -0.180 119.961 120.200 -0.098 0.000 3.368 491 E HA -0.020 4.330 4.350 0.000 0.000 0.320 491 E C -0.171 176.382 176.600 -0.079 0.000 1.507 491 E CA 0.325 56.690 56.400 -0.058 0.000 1.600 491 E CB 0.460 30.127 29.700 -0.056 0.000 1.117 491 E HN 0.107 nan 8.360 nan 0.000 0.726 496 S N 1.415 117.197 115.700 0.137 0.000 4.067 496 S HA -0.363 4.107 4.470 0.000 0.000 0.505 496 S C 0.526 175.168 174.600 0.070 0.000 1.684 496 S CA 2.290 60.556 58.200 0.109 0.000 4.003 496 S CB -2.391 60.866 63.200 0.095 0.000 1.163 496 S HN 0.814 nan 8.310 nan 0.000 0.458 497 N N 3.811 122.539 118.700 0.047 0.000 3.111 497 N HA 0.587 5.327 4.740 0.000 0.000 0.302 497 N C -0.337 175.163 175.510 -0.016 0.000 1.317 497 N CA 0.418 53.476 53.050 0.014 0.000 1.151 497 N CB -0.288 38.209 38.487 0.017 0.000 1.456 497 N HN 1.060 nan 8.380 nan 0.000 0.547 498 A N 0.191 122.974 122.820 -0.062 0.000 2.276 498 A HA 0.565 4.885 4.320 0.000 0.000 0.316 498 A C 0.497 177.979 177.584 -0.171 0.000 1.229 498 A CA -0.732 51.224 52.037 -0.135 0.000 0.851 498 A CB 0.472 19.319 19.000 -0.255 0.000 1.165 498 A HN 0.547 nan 8.150 nan 0.000 0.513 499 S N 2.560 118.192 115.700 -0.114 0.000 2.584 499 S HA 0.391 4.861 4.470 0.000 0.000 0.270 499 S C -0.043 174.477 174.600 -0.132 0.000 1.346 499 S CA -0.302 57.837 58.200 -0.102 0.000 1.018 499 S CB 0.112 63.277 63.200 -0.059 0.000 0.899 499 S HN 0.595 nan 8.310 nan 0.000 0.542 500 L N 2.315 123.468 121.223 -0.117 0.000 2.352 500 L HA 0.357 4.697 4.340 0.000 0.000 0.272 500 L C -0.688 176.107 176.870 -0.125 0.000 1.109 500 L CA -0.642 54.122 54.840 -0.125 0.000 0.952 500 L CB -0.296 41.697 42.059 -0.109 0.000 1.314 500 L HN 0.580 nan 8.230 nan 0.000 0.427 501 D N 2.637 122.973 120.400 -0.107 0.000 2.325 501 D HA 0.313 4.953 4.640 0.000 0.000 0.251 501 D C -0.145 175.993 176.300 -0.269 0.000 1.196 501 D CA 0.169 54.078 54.000 -0.151 0.000 0.866 501 D CB 2.208 43.057 40.800 0.082 0.000 1.101 501 D HN 0.038 nan 8.370 nan 0.000 0.476 502 V N 3.403 122.986 119.914 -0.552 0.000 2.588 502 V HA 0.519 4.639 4.120 0.000 0.000 0.304 502 V C -0.542 175.157 176.094 -0.659 0.000 1.042 502 V CA -0.806 61.249 62.300 -0.409 0.000 0.877 502 V CB 1.135 32.854 31.823 -0.173 0.000 0.996 502 V HN 0.294 nan 8.190 nan 0.000 0.425 503 F N 4.700 124.788 119.950 0.231 0.000 2.593 503 F HA 0.928 5.455 4.527 0.000 0.000 0.320 503 F C -0.346 175.567 175.800 0.188 0.000 1.060 503 F CA -0.879 57.275 58.000 0.255 0.000 0.940 503 F CB 1.904 41.049 39.000 0.242 0.000 1.268 503 F HN 0.223 nan 8.300 nan 0.000 0.475 504 L N -0.300 121.114 121.223 0.318 0.000 2.720 504 L HA 0.763 5.103 4.340 0.000 0.000 0.261 504 L C 0.394 177.366 176.870 0.171 0.000 1.046 504 L CA -0.520 54.421 54.840 0.169 0.000 0.886 504 L CB 1.764 43.801 42.059 -0.037 0.000 1.493 504 L HN 0.775 nan 8.230 nan 0.000 0.407 505 G N -0.604 108.258 108.800 0.105 0.000 2.175 505 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 505 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 505 G C -0.285 174.686 174.900 0.117 0.000 0.982 505 G CA 0.591 45.741 45.100 0.083 0.000 0.641 505 G HN 0.994 nan 8.290 nan 0.000 0.527 506 H N -2.009 117.088 119.070 0.046 0.000 3.046 506 H HA 0.584 5.140 4.556 0.000 0.000 0.361 506 H C 1.208 176.585 175.328 0.082 0.000 1.235 506 H CA 0.350 56.416 56.048 0.030 0.000 1.146 506 H CB 1.142 30.910 29.762 0.011 0.000 1.859 506 H HN -0.047 nan 8.280 nan 0.000 0.548 507 T N 0.912 115.398 114.554 -0.113 0.000 2.812 507 T HA -0.090 4.260 4.350 0.000 0.000 0.264 507 T C 0.710 175.638 174.700 0.379 0.000 1.042 507 T CA 0.770 62.931 62.100 0.102 0.000 1.140 507 T CB -0.314 68.507 68.868 -0.078 0.000 0.870 507 T HN 0.490 nan 8.240 nan 0.000 0.445 508 N N 1.289 120.334 118.700 0.575 0.000 2.488 508 N HA 0.060 4.800 4.740 0.000 0.000 0.274 508 N C 1.212 176.713 175.510 -0.014 0.000 1.111 508 N CA -0.167 53.041 53.050 0.263 0.000 0.974 508 N CB 1.634 40.212 38.487 0.151 0.000 1.089 508 N HN -0.082 nan 8.380 nan 0.000 0.465 509 V N 3.857 123.645 119.914 -0.210 0.000 2.287 509 V HA -0.205 3.915 4.120 0.000 0.000 0.248 509 V C 2.408 178.199 176.094 -0.504 0.000 1.053 509 V CA 1.872 63.828 62.300 -0.574 0.000 1.027 509 V CB -0.707 30.716 31.823 -0.666 0.000 0.646 509 V HN 0.784 nan 8.190 nan 0.000 0.447 510 E N -0.155 119.837 120.200 -0.345 0.000 2.047 510 E HA -0.238 4.112 4.350 0.000 0.000 0.191 510 E C 2.239 178.646 176.600 -0.321 0.000 0.987 510 E CA 1.175 57.386 56.400 -0.315 0.000 0.799 510 E CB -0.030 29.527 29.700 -0.239 0.000 0.752 510 E HN 0.525 nan 8.360 nan 0.000 0.449 511 E N 0.741 120.730 120.200 -0.352 0.000 2.110 511 E HA -0.172 4.178 4.350 0.000 0.000 0.193 511 E C 2.275 178.657 176.600 -0.363 0.000 0.988 511 E CA 0.597 56.718 56.400 -0.466 0.000 0.804 511 E CB -0.256 28.856 29.700 -0.979 0.000 0.745 511 E HN 0.372 nan 8.360 nan 0.000 0.458 512 L N -0.017 121.032 121.223 -0.291 0.000 2.017 512 L HA -0.149 4.191 4.340 0.000 0.000 0.208 512 L C 2.586 179.354 176.870 -0.171 0.000 1.073 512 L CA 1.071 55.832 54.840 -0.131 0.000 0.745 512 L CB -0.236 41.710 42.059 -0.188 0.000 0.894 512 L HN 0.158 nan 8.230 nan 0.000 0.432 513 M N -1.129 118.197 119.600 -0.457 0.000 2.296 513 M HA -0.199 4.281 4.480 0.000 0.000 0.265 513 M C 2.092 178.285 176.300 -0.179 0.000 1.064 513 M CA 1.474 56.437 55.300 -0.561 0.000 1.109 513 M CB -0.245 31.935 32.600 -0.700 0.000 1.396 513 M HN 0.117 nan 8.290 nan 0.000 0.430 514 K N 0.561 120.859 120.400 -0.169 0.000 2.217 514 K HA -0.008 4.312 4.320 0.000 0.000 0.202 514 K C 1.772 178.350 176.600 -0.036 0.000 1.051 514 K CA 0.832 57.059 56.287 -0.102 0.000 0.952 514 K CB -0.063 32.359 32.500 -0.131 0.000 0.736 514 K HN 0.318 nan 8.250 nan 0.000 0.453 515 L N 0.260 121.478 121.223 -0.008 0.000 2.362 515 L HA -0.069 4.271 4.340 0.000 0.000 0.219 515 L C 0.715 177.634 176.870 0.082 0.000 1.134 515 L CA 0.453 55.323 54.840 0.050 0.000 0.807 515 L CB -0.383 41.739 42.059 0.105 0.000 0.927 515 L HN 0.365 nan 8.230 nan 0.000 0.447 516 G N 0.509 109.403 108.800 0.157 0.000 2.712 516 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 516 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 516 G C -0.385 174.600 174.900 0.142 0.000 1.181 516 G CA -0.383 44.803 45.100 0.144 0.000 0.762 516 G HN 0.343 nan 8.290 nan 0.000 0.641 517 N N 0.535 119.246 118.700 0.019 0.000 2.482 517 N HA 0.316 5.056 4.740 0.000 0.000 0.260 517 N C -0.509 174.797 175.510 -0.340 0.000 1.236 517 N CA 0.233 53.065 53.050 -0.364 0.000 0.938 517 N CB 0.662 38.946 38.487 -0.339 0.000 1.128 517 N HN 0.635 nan 8.380 nan 0.000 0.448 518 H N -0.225 118.678 119.070 -0.278 0.000 2.638 518 H HA 0.419 4.975 4.556 0.000 0.000 0.317 518 H C -2.083 173.145 175.328 -0.166 0.000 1.006 518 H CA -1.474 54.475 56.048 -0.165 0.000 1.222 518 H CB 1.207 30.892 29.762 -0.129 0.000 1.419 518 H HN 0.489 nan 8.280 nan 0.000 0.489 519 P HA -0.019 nan 4.420 nan 0.000 0.267 519 P C -0.313 176.950 177.300 -0.062 0.000 1.205 519 P CA -0.014 63.045 63.100 -0.068 0.000 0.765 519 P CB 0.630 32.288 31.700 -0.070 0.000 0.828 520 I N 4.148 124.676 120.570 -0.070 0.000 2.365 520 I HA 0.207 4.377 4.170 0.000 0.000 0.291 520 I C 1.715 177.791 176.117 -0.068 0.000 1.004 520 I CA 0.034 61.290 61.300 -0.072 0.000 1.311 520 I CB 0.923 38.886 38.000 -0.061 0.000 1.401 520 I HN 0.490 nan 8.210 nan 0.000 0.491 521 R N 5.977 126.425 120.500 -0.087 0.000 2.105 521 R HA 0.211 4.551 4.340 0.000 0.000 0.214 521 R C 0.169 176.441 176.300 -0.046 0.000 1.091 521 R CA 0.627 56.682 56.100 -0.074 0.000 1.007 521 R CB 0.615 30.853 30.300 -0.103 0.000 0.912 521 R HN 0.586 nan 8.270 nan 0.000 0.450 522 R N -0.139 120.334 120.500 -0.045 0.000 2.707 522 R HA 0.432 4.772 4.340 0.000 0.000 0.272 522 R C -1.682 174.645 176.300 0.044 0.000 1.011 522 R CA -0.887 55.219 56.100 0.010 0.000 0.893 522 R CB 2.892 33.211 30.300 0.031 0.000 1.233 522 R HN -0.090 nan 8.270 nan 0.000 0.464 523 V N 1.060 121.023 119.914 0.082 0.000 2.588 523 V HA 0.454 4.574 4.120 0.000 0.000 0.304 523 V C -0.566 175.621 176.094 0.155 0.000 1.042 523 V CA -0.712 61.661 62.300 0.121 0.000 0.877 523 V CB 2.078 33.978 31.823 0.129 0.000 0.996 523 V HN 0.740 nan 8.190 nan 0.000 0.425 524 S N 3.116 118.934 115.700 0.196 0.000 2.707 524 S HA 0.559 5.029 4.470 0.000 0.000 0.312 524 S C -0.456 174.371 174.600 0.379 0.000 1.116 524 S CA -0.459 57.891 58.200 0.249 0.000 1.078 524 S CB 1.602 64.899 63.200 0.161 0.000 0.997 524 S HN 0.458 nan 8.310 nan 0.000 0.477 525 V N 4.636 124.714 119.914 0.274 0.000 2.439 525 V HA 0.259 4.380 4.120 0.000 0.000 0.282 525 V C 0.613 176.805 176.094 0.164 0.000 1.039 525 V CA -0.785 61.607 62.300 0.153 0.000 0.913 525 V CB 1.017 32.795 31.823 -0.074 0.000 0.983 525 V HN 0.834 nan 8.190 nan 0.000 0.460 526 H N 8.444 127.380 119.070 -0.222 0.000 2.964 526 H HA 0.070 4.626 4.556 0.000 0.000 0.328 526 H C -1.384 173.801 175.328 -0.237 0.000 1.030 526 H CA -1.154 54.514 56.048 -0.632 0.000 1.445 526 H CB 1.786 30.868 29.762 -1.134 0.000 1.449 526 H HN 0.425 nan 8.280 nan 0.000 0.581 527 P HA -0.217 nan 4.420 nan 0.000 0.218 527 P C 0.761 177.987 177.300 -0.124 0.000 1.152 527 P CA 1.345 64.259 63.100 -0.310 0.000 0.857 527 P CB 0.434 31.925 31.700 -0.348 0.000 0.787 528 D N -1.619 118.797 120.400 0.028 0.000 2.219 528 D HA -0.110 4.530 4.640 0.000 0.000 0.205 528 D C 0.893 177.235 176.300 0.070 0.000 0.970 528 D CA 0.404 54.480 54.000 0.127 0.000 0.851 528 D CB -1.045 39.910 40.800 0.259 0.000 0.943 528 D HN 0.263 nan 8.370 nan 0.000 0.488 529 Y N 1.822 122.116 120.300 -0.009 0.000 2.712 529 Y HA -0.007 4.543 4.550 0.000 0.000 0.333 529 Y C 0.155 175.972 175.900 -0.140 0.000 1.225 529 Y CA 0.241 58.285 58.100 -0.093 0.000 1.499 529 Y CB 0.408 38.808 38.460 -0.101 0.000 1.288 529 Y HN -0.304 nan 8.280 nan 0.000 0.575 530 R N 6.406 126.388 120.500 -0.863 0.000 2.487 530 R HA 0.124 4.464 4.340 0.000 0.000 0.288 530 R C -0.611 175.219 176.300 -0.784 0.000 1.394 530 R CA -0.667 55.063 56.100 -0.617 0.000 1.155 530 R CB 1.081 31.121 30.300 -0.434 0.000 1.156 530 R HN 0.855 nan 8.270 nan 0.000 0.553 531 Q N 1.474 120.958 119.800 -0.527 0.000 2.540 531 Q HA -0.079 4.261 4.340 0.000 0.000 0.256 531 Q C -0.358 175.511 176.000 -0.218 0.000 1.084 531 Q CA 1.086 56.729 55.803 -0.266 0.000 0.956 531 Q CB 0.494 29.309 28.738 0.127 0.000 1.303 531 Q HN 0.678 nan 8.270 nan 0.000 0.509 532 D N 0.218 120.532 120.400 -0.143 0.000 2.697 532 D HA -0.213 4.427 4.640 0.000 0.000 0.238 532 D C -0.774 175.432 176.300 -0.158 0.000 1.152 532 D CA 1.382 55.334 54.000 -0.080 0.000 0.666 532 D CB -1.136 39.675 40.800 0.019 0.000 1.037 532 D HN 0.701 nan 8.370 nan 0.000 0.423 533 E N -0.590 119.434 120.200 -0.293 0.000 3.085 533 E HA 0.047 4.397 4.350 0.000 0.000 0.179 533 E C -0.373 175.954 176.600 -0.454 0.000 0.951 533 E CA 0.220 56.397 56.400 -0.373 0.000 1.326 533 E CB 0.581 29.938 29.700 -0.572 0.000 1.043 533 E HN 0.490 nan 8.360 nan 0.000 0.457 534 S N 1.368 116.891 115.700 -0.295 0.000 3.478 534 S HA -0.204 4.266 4.470 0.000 0.000 0.403 534 S C 0.167 174.706 174.600 -0.101 0.000 0.835 534 S CA 0.891 58.918 58.200 -0.289 0.000 2.026 534 S CB -1.348 61.781 63.200 -0.120 0.000 1.111 534 S HN 0.533 nan 8.310 nan 0.000 0.648 535 Y N -0.809 119.204 120.300 -0.478 0.000 4.303 535 Y HA 0.132 4.682 4.550 0.000 0.000 0.251 535 Y C -0.674 175.036 175.900 -0.316 0.000 1.877 535 Y CA -0.048 57.817 58.100 -0.392 0.000 1.910 535 Y CB -1.234 37.088 38.460 -0.231 0.000 1.682 535 Y HN 0.692 nan 8.280 nan 0.000 0.629 536 N N 0.921 119.255 118.700 -0.611 0.000 3.403 536 N HA 0.031 4.771 4.740 0.000 0.000 0.154 536 N C -0.779 174.483 175.510 -0.414 0.000 1.072 536 N CA -0.293 52.451 53.050 -0.509 0.000 2.513 536 N CB -0.594 37.467 38.487 -0.710 0.000 1.437 536 N HN 0.319 nan 8.380 nan 0.000 0.744 537 F N 1.340 121.039 119.950 -0.418 0.000 2.678 537 F HA 0.042 4.569 4.527 0.000 0.000 0.298 537 F C 1.399 177.138 175.800 -0.102 0.000 1.337 537 F CA 0.712 58.559 58.000 -0.255 0.000 1.460 537 F CB -0.207 38.655 39.000 -0.229 0.000 1.106 537 F HN 0.060 nan 8.300 nan 0.000 0.562 538 E N 0.253 120.438 120.200 -0.025 0.000 2.413 538 E HA 0.081 4.431 4.350 0.000 0.000 0.263 538 E C 1.266 177.908 176.600 0.069 0.000 1.015 538 E CA 0.743 57.161 56.400 0.030 0.000 0.916 538 E CB 0.737 30.415 29.700 -0.037 0.000 0.947 538 E HN 0.460 nan 8.360 nan 0.000 0.440 539 G N 3.933 112.796 108.800 0.106 0.000 2.225 539 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 539 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 539 G C 0.144 175.035 174.900 -0.014 0.000 1.024 539 G CA 0.669 45.754 45.100 -0.025 0.000 0.784 539 G HN 0.552 nan 8.290 nan 0.000 0.507 540 D N 0.229 120.681 120.400 0.087 0.000 2.498 540 D HA 0.493 5.133 4.640 0.000 0.000 0.229 540 D C 0.352 176.595 176.300 -0.095 0.000 1.188 540 D CA 0.020 54.124 54.000 0.174 0.000 1.028 540 D CB -0.359 40.707 40.800 0.443 0.000 1.087 540 D HN 0.581 nan 8.370 nan 0.000 0.510 541 I N 1.036 121.464 120.570 -0.236 0.000 2.785 541 I HA 0.632 4.802 4.170 0.000 0.000 0.293 541 I C -1.982 174.066 176.117 -0.115 0.000 1.446 541 I CA -0.503 60.658 61.300 -0.231 0.000 1.028 541 I CB 1.551 39.257 38.000 -0.491 0.000 1.349 541 I HN 0.299 nan 8.210 nan 0.000 0.438 542 A N 7.016 129.867 122.820 0.051 0.000 2.566 542 A HA 0.868 5.188 4.320 0.000 0.000 0.292 542 A C -2.193 175.556 177.584 0.275 0.000 1.112 542 A CA -0.631 51.528 52.037 0.202 0.000 0.707 542 A CB 2.083 21.138 19.000 0.091 0.000 1.302 542 A HN 0.666 nan 8.150 nan 0.000 0.409 543 L N 1.009 122.416 121.223 0.306 0.000 2.385 543 L HA 0.570 4.910 4.340 0.000 0.000 0.273 543 L C -1.303 175.708 176.870 0.235 0.000 0.990 543 L CA -0.543 54.450 54.840 0.256 0.000 0.821 543 L CB 1.793 43.963 42.059 0.184 0.000 1.279 543 L HN 0.642 nan 8.230 nan 0.000 0.412 544 L N 3.130 124.481 121.223 0.214 0.000 2.341 544 L HA 0.511 4.851 4.340 0.000 0.000 0.278 544 L C -0.306 176.590 176.870 0.043 0.000 1.005 544 L CA -0.527 54.380 54.840 0.111 0.000 0.818 544 L CB 2.133 44.220 42.059 0.047 0.000 1.259 544 L HN 0.569 nan 8.230 nan 0.000 0.418 545 E N 3.506 123.631 120.200 -0.124 0.000 2.133 545 E HA 0.390 4.740 4.350 0.000 0.000 0.274 545 E C -1.010 175.371 176.600 -0.365 0.000 0.930 545 E CA -0.729 55.353 56.400 -0.531 0.000 0.770 545 E CB 1.399 30.696 29.700 -0.671 0.000 1.104 545 E HN 0.487 nan 8.360 nan 0.000 0.403 546 L N 4.051 125.038 121.223 -0.394 0.000 2.455 546 L HA 0.011 4.351 4.340 0.000 0.000 0.272 546 L C 1.615 178.364 176.870 -0.203 0.000 1.174 546 L CA -0.120 54.587 54.840 -0.223 0.000 0.869 546 L CB 0.549 42.505 42.059 -0.173 0.000 1.130 546 L HN 0.688 nan 8.230 nan 0.000 0.474 547 E N 3.089 123.215 120.200 -0.123 0.000 2.097 547 E HA -0.153 4.197 4.350 0.000 0.000 0.196 547 E C 0.086 176.633 176.600 -0.087 0.000 1.000 547 E CA 1.553 57.894 56.400 -0.099 0.000 0.804 547 E CB 0.247 29.906 29.700 -0.069 0.000 0.740 547 E HN 0.602 nan 8.360 nan 0.000 0.454 548 N N -0.630 118.033 118.700 -0.062 0.000 2.380 548 N HA 0.219 4.959 4.740 0.000 0.000 0.290 548 N C -1.168 174.326 175.510 -0.026 0.000 1.236 548 N CA -0.097 52.929 53.050 -0.039 0.000 0.780 548 N CB 1.808 40.284 38.487 -0.018 0.000 1.438 548 N HN 0.138 nan 8.380 nan 0.000 0.491 549 S N -0.797 114.896 115.700 -0.012 0.000 2.616 549 S HA 0.574 5.044 4.470 0.000 0.000 0.277 549 S C 0.373 175.008 174.600 0.057 0.000 1.234 549 S CA -0.714 57.490 58.200 0.006 0.000 1.028 549 S CB 0.884 64.095 63.200 0.019 0.000 0.988 549 S HN 0.375 nan 8.310 nan 0.000 0.522 550 V N 0.001 119.954 119.914 0.066 0.000 2.997 550 V HA 0.685 4.805 4.120 0.000 0.000 0.311 550 V C 0.064 176.227 176.094 0.115 0.000 1.066 550 V CA -0.631 61.724 62.300 0.092 0.000 1.039 550 V CB 0.968 32.810 31.823 0.032 0.000 1.081 550 V HN 0.913 nan 8.190 nan 0.000 0.467 551 T N 4.483 119.103 114.554 0.111 0.000 2.749 551 T HA 0.555 4.905 4.350 0.000 0.000 0.287 551 T C 0.064 174.815 174.700 0.085 0.000 0.970 551 T CA -0.263 61.925 62.100 0.146 0.000 0.980 551 T CB 0.554 69.485 68.868 0.105 0.000 0.924 551 T HN 0.607 nan 8.240 nan 0.000 0.456 552 L N 2.546 123.841 121.223 0.120 0.000 2.476 552 L HA 0.638 4.978 4.340 0.000 0.000 0.264 552 L C 1.157 177.832 176.870 -0.325 0.000 1.224 552 L CA -0.123 54.645 54.840 -0.120 0.000 0.821 552 L CB 0.089 41.978 42.059 -0.283 0.000 1.101 552 L HN 0.839 nan 8.230 nan 0.000 0.488 553 G N -0.189 108.219 108.800 -0.654 0.000 2.320 553 G HA2 0.210 4.171 3.960 0.000 0.000 0.296 553 G HA3 0.210 4.171 3.960 0.000 0.000 0.296 553 G C -2.652 171.807 174.900 -0.736 0.000 1.306 553 G CA -0.304 44.180 45.100 -1.027 0.000 0.836 553 G HN 0.332 nan 8.290 nan 0.000 0.517 554 P HA -0.063 nan 4.420 nan 0.000 0.219 554 P C 0.515 177.699 177.300 -0.194 0.000 1.146 554 P CA 1.040 64.033 63.100 -0.178 0.000 0.808 554 P CB 0.180 31.838 31.700 -0.069 0.000 0.779 555 N N -0.743 117.837 118.700 -0.200 0.000 2.204 555 N HA 0.175 4.915 4.740 0.000 0.000 0.219 555 N C 0.124 175.530 175.510 -0.174 0.000 1.151 555 N CA 0.031 52.966 53.050 -0.192 0.000 0.867 555 N CB 1.006 39.398 38.487 -0.158 0.000 1.043 555 N HN 0.206 nan 8.380 nan 0.000 0.516 556 L N 1.365 122.481 121.223 -0.179 0.000 2.617 556 L HA 0.427 4.767 4.340 0.000 0.000 0.259 556 L C -1.808 174.988 176.870 -0.124 0.000 0.995 556 L CA -0.108 54.656 54.840 -0.127 0.000 0.899 556 L CB 0.880 42.886 42.059 -0.088 0.000 1.181 556 L HN -0.134 nan 8.230 nan 0.000 0.437 557 L N 4.259 125.441 121.223 -0.070 0.000 2.415 557 L HA 0.680 5.020 4.340 0.000 0.000 0.256 557 L C -2.532 174.409 176.870 0.118 0.000 1.010 557 L CA -1.792 53.044 54.840 -0.007 0.000 0.826 557 L CB 3.023 45.086 42.059 0.006 0.000 1.405 557 L HN 0.311 nan 8.230 nan 0.000 0.410 558 P HA 0.361 nan 4.420 nan 0.000 0.278 558 P C -1.015 176.413 177.300 0.213 0.000 1.258 558 P CA -0.359 62.847 63.100 0.176 0.000 0.811 558 P CB 1.198 32.962 31.700 0.108 0.000 1.063 559 I N 0.419 121.068 120.570 0.132 0.000 2.676 559 I HA 0.328 4.498 4.170 0.000 0.000 0.309 559 I C -0.346 175.738 176.117 -0.054 0.000 0.990 559 I CA -0.855 60.380 61.300 -0.110 0.000 1.168 559 I CB 1.125 38.783 38.000 -0.570 0.000 1.343 559 I HN 0.337 nan 8.210 nan 0.000 0.482 560 c N 5.178 123.737 118.600 -0.069 0.000 2.422 560 c HA 0.472 5.042 4.570 0.000 0.000 0.364 560 c C 0.159 174.237 174.090 -0.020 0.000 1.251 560 c CA -0.635 55.683 56.329 -0.018 0.000 2.441 560 c CB 0.704 43.216 42.510 0.003 0.000 2.393 560 c HN 0.506 nan 8.230 nan 0.000 0.606 561 L N 2.254 123.477 121.223 0.001 0.000 2.334 561 L HA 0.419 4.759 4.340 0.000 0.000 0.275 561 L C -2.050 174.829 176.870 0.015 0.000 1.036 561 L CA -1.412 53.437 54.840 0.014 0.000 0.807 561 L CB 1.120 43.189 42.059 0.018 0.000 1.231 561 L HN 0.433 nan 8.230 nan 0.000 0.438 562 P HA 0.163 nan 4.420 nan 0.000 0.272 562 P C -1.214 176.087 177.300 0.002 0.000 1.240 562 P CA -0.332 62.775 63.100 0.010 0.000 0.791 562 P CB 0.794 32.490 31.700 -0.005 0.000 0.978 563 D N -0.166 120.233 120.400 -0.002 0.000 2.624 563 D HA 0.159 4.799 4.640 0.000 0.000 0.257 563 D C 0.810 177.098 176.300 -0.021 0.000 1.167 563 D CA -0.359 53.637 54.000 -0.006 0.000 1.086 563 D CB 0.419 41.218 40.800 -0.001 0.000 1.210 563 D HN 0.214 nan 8.370 nan 0.000 0.631 564 N N -0.103 118.584 118.700 -0.021 0.000 2.356 564 N HA -0.035 4.705 4.740 0.000 0.000 0.178 564 N C 0.205 175.702 175.510 -0.022 0.000 1.075 564 N CA 0.432 53.463 53.050 -0.031 0.000 0.889 564 N CB 0.390 38.860 38.487 -0.028 0.000 0.999 564 N HN 0.209 nan 8.380 nan 0.000 0.464 565 D N -0.444 119.950 120.400 -0.009 0.000 2.354 565 D HA 0.052 4.693 4.640 0.000 0.000 0.209 565 D C -0.086 176.225 176.300 0.019 0.000 1.015 565 D CA 0.387 54.385 54.000 -0.003 0.000 0.867 565 D CB 0.172 40.972 40.800 0.001 0.000 0.933 565 D HN -0.033 nan 8.370 nan 0.000 0.520 566 T N 1.114 115.687 114.554 0.032 0.000 2.902 566 T HA -0.057 4.293 4.350 0.000 0.000 0.301 566 T C 0.136 174.927 174.700 0.151 0.000 1.012 566 T CA -0.324 61.825 62.100 0.081 0.000 1.151 566 T CB -0.043 68.863 68.868 0.064 0.000 0.946 566 T HN -0.051 nan 8.240 nan 0.000 0.542 567 F N 5.338 125.300 119.950 0.020 0.000 2.549 567 F HA 0.199 4.726 4.527 0.000 0.000 0.400 567 F C -0.208 175.659 175.800 0.110 0.000 1.011 567 F CA 0.089 58.107 58.000 0.030 0.000 1.148 567 F CB -0.423 38.568 39.000 -0.015 0.000 0.993 567 F HN 0.575 nan 8.300 nan 0.000 0.540 568 Y N 5.730 126.068 120.300 0.064 0.000 2.294 568 Y HA 0.310 4.860 4.550 0.000 0.000 0.316 568 Y C -1.553 174.303 175.900 -0.072 0.000 1.265 568 Y CA -0.940 57.184 58.100 0.039 0.000 1.149 568 Y CB 0.684 39.123 38.460 -0.036 0.000 1.293 568 Y HN 0.675 nan 8.280 nan 0.000 0.416 569 D N 4.049 124.139 120.400 -0.517 0.000 2.710 569 D HA 0.170 4.810 4.640 0.000 0.000 0.276 569 D C -1.444 174.583 176.300 -0.456 0.000 1.267 569 D CA -0.587 53.181 54.000 -0.388 0.000 0.772 569 D CB 2.425 43.112 40.800 -0.187 0.000 1.299 569 D HN 0.679 nan 8.370 nan 0.000 0.421 570 L N 1.083 122.146 121.223 -0.265 0.000 2.559 570 L HA 0.200 4.540 4.340 0.000 0.000 0.282 570 L C 1.499 178.299 176.870 -0.118 0.000 1.232 570 L CA 2.042 56.774 54.840 -0.180 0.000 0.885 570 L CB 0.125 42.129 42.059 -0.092 0.000 1.131 570 L HN 0.955 nan 8.230 nan 0.000 0.498 571 G N 3.721 112.474 108.800 -0.078 0.000 2.225 571 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 571 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 571 G C -0.069 174.825 174.900 -0.009 0.000 0.988 571 G CA 0.298 45.383 45.100 -0.024 0.000 0.625 571 G HN 0.607 nan 8.290 nan 0.000 0.527 572 L N 2.941 124.146 121.223 -0.031 0.000 2.410 572 L HA 0.639 4.979 4.340 0.000 0.000 0.273 572 L C 0.860 177.756 176.870 0.042 0.000 1.152 572 L CA -0.439 54.421 54.840 0.034 0.000 0.855 572 L CB 0.290 42.393 42.059 0.074 0.000 1.129 572 L HN 0.205 nan 8.230 nan 0.000 0.463 573 M N 4.936 124.537 119.600 0.001 0.000 2.217 573 M HA 0.450 4.930 4.480 0.000 0.000 0.354 573 M C 0.519 176.790 176.300 -0.047 0.000 1.225 573 M CA 0.084 55.370 55.300 -0.023 0.000 1.137 573 M CB 0.319 32.855 32.600 -0.108 0.000 1.576 573 M HN 0.845 nan 8.290 nan 0.000 0.461 574 G N 2.105 110.857 108.800 -0.081 0.000 2.949 574 G HA2 0.740 4.700 3.960 0.000 0.000 0.285 574 G HA3 0.740 4.700 3.960 0.000 0.000 0.285 574 G C -2.142 172.434 174.900 -0.540 0.000 1.395 574 G CA -0.396 44.470 45.100 -0.390 0.000 0.901 574 G HN 0.553 nan 8.290 nan 0.000 0.519 575 Y N -1.745 118.271 120.300 -0.473 0.000 2.536 575 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 575 Y C -0.116 175.678 175.900 -0.176 0.000 1.000 575 Y CA -0.817 57.233 58.100 -0.084 0.000 1.051 575 Y CB 2.834 41.517 38.460 0.370 0.000 1.259 575 Y HN 0.354 nan 8.280 nan 0.000 0.468 576 V N 1.871 121.891 119.914 0.177 0.000 2.760 576 V HA 0.659 4.779 4.120 0.000 0.000 0.309 576 V C -1.178 174.918 176.094 0.003 0.000 1.077 576 V CA -0.799 61.579 62.300 0.130 0.000 0.910 576 V CB 2.188 34.163 31.823 0.255 0.000 1.008 576 V HN 0.830 nan 8.190 nan 0.000 0.424 577 S N 2.530 118.156 115.700 -0.123 0.000 2.548 577 S HA 1.017 5.487 4.470 0.000 0.000 0.286 577 S C -0.334 174.152 174.600 -0.190 0.000 1.098 577 S CA -0.205 57.820 58.200 -0.293 0.000 0.930 577 S CB 2.299 65.043 63.200 -0.760 0.000 1.070 577 S HN 1.510 nan 8.310 nan 0.000 0.480 578 G N 0.037 108.680 108.800 -0.261 0.000 2.495 578 G HA2 0.571 4.531 3.960 0.000 0.000 0.294 578 G HA3 0.571 4.531 3.960 0.000 0.000 0.294 578 G C -1.006 173.701 174.900 -0.321 0.000 1.397 578 G CA -0.779 44.189 45.100 -0.221 0.000 0.790 578 G HN 0.528 nan 8.290 nan 0.000 0.486 579 F N 0.458 120.483 119.950 0.127 0.000 2.557 579 F HA 0.384 4.911 4.527 0.000 0.000 0.278 579 F C 2.105 177.950 175.800 0.075 0.000 1.051 579 F CA 0.456 58.524 58.000 0.114 0.000 1.357 579 F CB -0.237 38.870 39.000 0.178 0.000 1.104 579 F HN 0.671 nan 8.300 nan 0.000 0.654 587 A N 2.826 125.467 122.820 -0.298 0.000 2.102 587 A HA -0.048 4.272 4.320 0.000 0.000 0.249 587 A C -0.925 176.634 177.584 -0.043 0.000 1.348 587 A CA 0.304 52.302 52.037 -0.065 0.000 0.694 587 A CB -2.125 16.955 19.000 0.133 0.000 1.175 587 A HN 0.537 nan 8.150 nan 0.000 0.287 588 H N 1.025 120.157 119.070 0.104 0.000 2.524 588 H HA 0.626 5.182 4.556 0.000 0.000 0.353 588 H C 0.241 175.664 175.328 0.158 0.000 1.136 588 H CA 0.301 56.385 56.048 0.059 0.000 1.193 588 H CB 1.186 30.963 29.762 0.024 0.000 1.558 588 H HN 0.783 nan 8.280 nan 0.000 0.515 589 D N 0.009 120.592 120.400 0.306 0.000 11.016 589 D HA -0.218 4.422 4.640 0.000 0.000 0.361 589 D C -0.302 176.230 176.300 0.386 0.000 3.114 589 D CA 0.324 54.517 54.000 0.321 0.000 2.623 589 D CB 0.306 41.226 40.800 0.200 0.000 1.149 589 D HN 0.301 nan 8.370 nan 0.000 0.935 590 L N 0.895 122.231 121.223 0.187 0.000 2.312 590 L HA 0.483 4.823 4.340 0.000 0.000 0.281 590 L C 0.459 177.290 176.870 -0.066 0.000 1.070 590 L CA -0.359 54.358 54.840 -0.205 0.000 0.805 590 L CB 0.674 42.541 42.059 -0.320 0.000 1.174 590 L HN 0.415 nan 8.230 nan 0.000 0.434 591 R N 4.317 124.750 120.500 -0.112 0.000 2.919 591 R HA 0.679 5.019 4.340 0.000 0.000 0.260 591 R C -1.292 175.041 176.300 0.055 0.000 1.067 591 R CA -0.650 55.462 56.100 0.020 0.000 1.003 591 R CB 2.095 32.382 30.300 -0.022 0.000 1.192 591 R HN 0.511 nan 8.270 nan 0.000 0.488 592 F N -2.260 117.621 119.950 -0.115 0.000 2.645 592 F HA 0.740 5.267 4.527 0.000 0.000 0.310 592 F C -1.517 174.300 175.800 0.028 0.000 1.102 592 F CA -1.232 56.690 58.000 -0.129 0.000 0.952 592 F CB 1.488 40.328 39.000 -0.267 0.000 1.326 592 F HN 0.135 nan 8.300 nan 0.000 0.456 593 V N 2.061 122.058 119.914 0.139 0.000 2.709 593 V HA 0.536 4.656 4.120 0.000 0.000 0.308 593 V C -0.832 175.334 176.094 0.119 0.000 1.062 593 V CA -0.864 61.463 62.300 0.044 0.000 0.901 593 V CB 2.075 33.920 31.823 0.037 0.000 1.003 593 V HN 0.867 nan 8.190 nan 0.000 0.425 594 R N 4.565 125.043 120.500 -0.037 0.000 2.215 594 R HA 0.688 5.028 4.340 0.000 0.000 0.336 594 R C -1.356 174.864 176.300 -0.134 0.000 0.996 594 R CA -0.439 55.475 56.100 -0.310 0.000 0.847 594 R CB 0.583 30.643 30.300 -0.399 0.000 1.127 594 R HN 0.566 nan 8.270 nan 0.000 0.465 595 L N 3.051 124.245 121.223 -0.047 0.000 2.327 595 L HA 0.809 5.149 4.340 0.000 0.000 0.258 595 L C -2.857 174.109 176.870 0.160 0.000 1.024 595 L CA -3.013 51.879 54.840 0.087 0.000 0.825 595 L CB 0.965 43.140 42.059 0.193 0.000 1.386 595 L HN 0.426 nan 8.230 nan 0.000 0.417 596 P HA 0.382 nan 4.420 nan 0.000 0.289 596 P C -0.949 176.444 177.300 0.155 0.000 1.293 596 P CA -0.688 62.501 63.100 0.148 0.000 0.897 596 P CB 2.014 33.758 31.700 0.075 0.000 1.166 597 V N 1.477 121.433 119.914 0.071 0.000 2.479 597 V HA 0.279 4.399 4.120 0.000 0.000 0.281 597 V C 1.032 177.130 176.094 0.007 0.000 1.031 597 V CA 0.310 62.598 62.300 -0.021 0.000 1.038 597 V CB -0.278 31.398 31.823 -0.246 0.000 0.981 597 V HN 0.725 nan 8.190 nan 0.000 0.478 598 A N 4.465 127.306 122.820 0.035 0.000 2.269 598 A HA 0.527 4.847 4.320 0.000 0.000 0.319 598 A C 0.239 177.774 177.584 -0.081 0.000 1.110 598 A CA -0.755 51.275 52.037 -0.012 0.000 0.847 598 A CB 0.285 19.254 19.000 -0.052 0.000 1.161 598 A HN 0.849 nan 8.150 nan 0.000 0.497 599 N N 1.360 119.997 118.700 -0.106 0.000 2.452 599 N HA 0.138 4.878 4.740 0.000 0.000 0.266 599 N C -1.135 174.276 175.510 -0.165 0.000 1.209 599 N CA -1.045 51.944 53.050 -0.102 0.000 0.929 599 N CB 0.763 39.201 38.487 -0.083 0.000 1.063 599 N HN 0.344 nan 8.380 nan 0.000 0.472 600 P HA -0.277 nan 4.420 nan 0.000 0.218 600 P C 0.671 177.881 177.300 -0.151 0.000 1.152 600 P CA 1.476 64.511 63.100 -0.109 0.000 0.857 600 P CB 0.290 31.985 31.700 -0.008 0.000 0.787 601 Q N 0.284 120.013 119.800 -0.118 0.000 2.173 601 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 601 Q C 2.520 178.413 176.000 -0.178 0.000 0.989 601 Q CA 2.326 58.067 55.803 -0.103 0.000 0.872 601 Q CB -1.632 27.061 28.738 -0.074 0.000 0.909 601 Q HN 0.353 nan 8.270 nan 0.000 0.420 602 A N -0.970 121.651 122.820 -0.332 0.000 2.024 602 A HA -0.197 4.123 4.320 0.000 0.000 0.220 602 A C 2.163 179.444 177.584 -0.506 0.000 1.164 602 A CA 1.503 53.201 52.037 -0.565 0.000 0.643 602 A CB -0.701 17.520 19.000 -1.298 0.000 0.806 602 A HN 0.516 nan 8.150 nan 0.000 0.451 603 c N -0.585 117.732 118.600 -0.472 0.000 2.551 603 c HA 0.128 4.698 4.570 0.000 0.000 0.277 603 c C 1.137 175.145 174.090 -0.137 0.000 1.349 603 c CA -0.637 55.378 56.329 -0.522 0.000 1.750 603 c CB -0.783 41.047 42.510 -1.134 0.000 2.058 603 c HN 0.515 nan 8.230 nan 0.000 0.518 619 N N 0.884 119.652 118.700 0.114 0.000 2.268 619 N HA 0.213 4.953 4.740 0.000 0.000 0.204 619 N C 0.097 175.770 175.510 0.273 0.000 1.124 619 N CA 0.456 53.608 53.050 0.170 0.000 0.838 619 N CB 0.546 39.138 38.487 0.175 0.000 0.994 619 N HN 0.391 nan 8.380 nan 0.000 0.489 620 M N -0.047 119.717 119.600 0.273 0.000 2.745 620 M HA 0.526 5.006 4.480 0.000 0.000 0.290 620 M C -1.253 175.297 176.300 0.416 0.000 1.262 620 M CA -0.965 54.532 55.300 0.328 0.000 0.795 620 M CB 2.477 35.263 32.600 0.311 0.000 1.758 620 M HN -0.075 nan 8.290 nan 0.000 0.461 621 F N -1.136 118.927 119.950 0.190 0.000 2.719 621 F HA 0.710 5.237 4.527 0.000 0.000 0.309 621 F C -1.734 174.102 175.800 0.060 0.000 1.138 621 F CA -1.196 56.869 58.000 0.108 0.000 0.943 621 F CB 0.843 39.921 39.000 0.130 0.000 1.304 621 F HN 0.662 nan 8.300 nan 0.000 0.445 622 c N 2.699 121.335 118.600 0.061 0.000 2.376 622 c HA 0.984 5.554 4.570 0.000 0.000 0.335 622 c C -0.198 173.908 174.090 0.027 0.000 1.229 622 c CA 0.472 56.716 56.329 -0.142 0.000 1.867 622 c CB 0.145 42.474 42.510 -0.302 0.000 2.319 622 c HN 1.284 nan 8.230 nan 0.000 0.515 623 A N 3.580 126.456 122.820 0.094 0.000 2.549 623 A HA 0.979 5.300 4.320 0.000 0.000 0.297 623 A C -0.217 177.572 177.584 0.343 0.000 1.061 623 A CA 0.380 52.521 52.037 0.174 0.000 0.690 623 A CB 1.222 20.180 19.000 -0.069 0.000 1.287 623 A HN 2.383 nan 8.150 nan 0.000 0.402 624 G N -0.189 108.821 108.800 0.349 0.000 2.320 624 G HA2 0.557 4.517 3.960 0.000 0.000 0.274 624 G HA3 0.557 4.517 3.960 0.000 0.000 0.274 624 G C -1.186 173.894 174.900 0.301 0.000 1.324 624 G CA 0.217 45.491 45.100 0.290 0.000 0.957 624 G HN 2.405 nan 8.290 nan 0.000 0.481 625 H N -0.352 118.658 119.070 -0.101 0.000 3.139 625 H HA 0.502 5.058 4.556 0.000 0.000 0.325 625 H C -2.193 172.934 175.328 -0.336 0.000 1.146 625 H CA -0.241 55.737 56.048 -0.117 0.000 1.351 625 H CB 2.346 32.099 29.762 -0.016 0.000 2.005 625 H HN 0.278 nan 8.280 nan 0.000 0.517 626 P HA -0.232 nan 4.420 nan 0.000 0.217 626 P C 1.358 178.447 177.300 -0.351 0.000 1.148 626 P CA 2.249 64.971 63.100 -0.631 0.000 0.834 626 P CB 0.058 31.448 31.700 -0.517 0.000 0.783 627 S N -0.044 115.530 115.700 -0.209 0.000 2.383 627 S HA -0.146 4.324 4.470 0.000 0.000 0.229 627 S C 2.025 176.637 174.600 0.020 0.000 1.030 627 S CA 1.090 59.331 58.200 0.067 0.000 1.002 627 S CB -1.779 61.608 63.200 0.312 0.000 0.829 627 S HN 0.104 nan 8.310 nan 0.000 0.467 628 L N 0.812 122.046 121.223 0.018 0.000 2.349 628 L HA -0.072 4.268 4.340 0.000 0.000 0.220 628 L C 1.819 178.660 176.870 -0.049 0.000 1.130 628 L CA 1.039 55.872 54.840 -0.012 0.000 0.791 628 L CB -0.767 41.293 42.059 0.001 0.000 0.918 628 L HN 0.368 nan 8.230 nan 0.000 0.444 629 K N -0.521 119.825 120.400 -0.091 0.000 2.554 629 K HA -0.432 3.888 4.320 0.000 0.000 0.167 629 K C 1.552 178.105 176.600 -0.078 0.000 0.814 629 K CA 2.462 58.693 56.287 -0.092 0.000 0.416 629 K CB -1.033 31.429 32.500 -0.062 0.000 0.752 629 K HN 0.486 nan 8.250 nan 0.000 0.770 630 Q N 0.601 120.371 119.800 -0.051 0.000 2.302 630 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 630 Q C 1.220 177.207 176.000 -0.021 0.000 0.936 630 Q CA 1.166 56.947 55.803 -0.037 0.000 0.886 630 Q CB 0.178 28.899 28.738 -0.028 0.000 0.986 630 Q HN 0.350 nan 8.270 nan 0.000 0.487 631 D N 1.670 122.059 120.400 -0.020 0.000 2.228 631 D HA -0.167 4.473 4.640 0.000 0.000 0.203 631 D C 1.834 178.145 176.300 0.018 0.000 0.988 631 D CA 1.390 55.386 54.000 -0.008 0.000 0.864 631 D CB 0.021 40.809 40.800 -0.019 0.000 0.928 631 D HN 0.475 nan 8.370 nan 0.000 0.469 632 A N 0.519 123.347 122.820 0.013 0.000 1.958 632 A HA -0.224 4.096 4.320 0.000 0.000 0.221 632 A C 2.028 179.663 177.584 0.084 0.000 1.178 632 A CA 1.481 53.549 52.037 0.052 0.000 0.642 632 A CB -0.630 18.370 19.000 0.000 0.000 0.816 632 A HN 0.452 nan 8.150 nan 0.000 0.453 633 c N -0.557 118.066 118.600 0.038 0.000 2.293 633 c HA 0.425 4.995 4.570 0.000 0.000 0.380 633 c C 1.701 175.825 174.090 0.058 0.000 1.343 633 c CA -0.109 56.244 56.329 0.039 0.000 1.754 633 c CB -1.425 41.084 42.510 -0.001 0.000 2.265 633 c HN 0.658 nan 8.230 nan 0.000 0.579 634 Q N 2.615 122.460 119.800 0.075 0.000 2.170 634 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 634 Q C 1.452 177.494 176.000 0.071 0.000 0.976 634 Q CA 1.368 57.205 55.803 0.057 0.000 0.858 634 Q CB -0.504 28.259 28.738 0.043 0.000 0.907 634 Q HN 0.724 nan 8.270 nan 0.000 0.433 635 G N 0.319 109.192 108.800 0.123 0.000 2.484 635 G HA2 -0.059 3.901 3.960 0.000 0.000 0.235 635 G HA3 -0.059 3.901 3.960 0.000 0.000 0.235 635 G C -0.235 174.738 174.900 0.120 0.000 1.282 635 G CA -0.079 45.108 45.100 0.145 0.000 0.857 635 G HN 0.257 nan 8.290 nan 0.000 0.571 636 D N -0.622 119.856 120.400 0.130 0.000 2.328 636 D HA 0.142 4.783 4.640 0.000 0.000 0.221 636 D C 0.965 177.343 176.300 0.130 0.000 1.072 636 D CA 0.805 54.890 54.000 0.141 0.000 0.850 636 D CB 0.191 41.104 40.800 0.187 0.000 0.922 636 D HN 0.530 nan 8.370 nan 0.000 0.516 637 S N -0.866 114.913 115.700 0.131 0.000 3.080 637 S HA -0.001 4.469 4.470 0.000 0.000 0.790 637 S C 1.005 175.637 174.600 0.054 0.000 0.736 637 S CA 1.092 59.377 58.200 0.142 0.000 1.493 637 S CB -1.222 62.120 63.200 0.237 0.000 1.047 637 S HN 0.731 nan 8.310 nan 0.000 0.709 638 G N 2.702 111.515 108.800 0.022 0.000 2.213 638 G HA2 -0.066 3.894 3.960 0.000 0.000 0.236 638 G HA3 -0.066 3.894 3.960 0.000 0.000 0.236 638 G C 1.286 176.246 174.900 0.100 0.000 0.991 638 G CA 0.703 45.805 45.100 0.004 0.000 0.629 638 G HN 2.076 nan 8.290 nan 0.000 0.517 639 G N -0.794 108.091 108.800 0.142 0.000 2.667 639 G HA2 0.539 4.499 3.960 0.000 0.000 0.250 639 G HA3 0.539 4.499 3.960 0.000 0.000 0.250 639 G C -0.141 174.911 174.900 0.253 0.000 1.212 639 G CA 0.443 45.660 45.100 0.194 0.000 0.874 639 G HN 1.024 nan 8.290 nan 0.000 0.561 640 V N 0.366 120.449 119.914 0.282 0.000 2.581 640 V HA 0.465 4.585 4.120 0.000 0.000 0.303 640 V C -0.873 175.431 176.094 0.351 0.000 1.041 640 V CA -0.788 61.696 62.300 0.307 0.000 0.907 640 V CB 1.720 33.677 31.823 0.223 0.000 0.994 640 V HN 0.580 nan 8.190 nan 0.000 0.442 641 F N 5.914 126.011 119.950 0.246 0.000 2.405 641 F HA 0.678 5.205 4.527 0.000 0.000 0.358 641 F C 0.466 176.400 175.800 0.224 0.000 1.151 641 F CA -0.496 57.617 58.000 0.187 0.000 1.161 641 F CB 0.331 39.355 39.000 0.041 0.000 1.245 641 F HN 0.537 nan 8.300 nan 0.000 0.545 642 A N 5.654 128.447 122.820 -0.046 0.000 2.306 642 A HA 0.747 5.067 4.320 0.000 0.000 0.314 642 A C -1.193 176.449 177.584 0.096 0.000 1.164 642 A CA -0.586 51.509 52.037 0.098 0.000 0.822 642 A CB 1.030 20.193 19.000 0.273 0.000 1.130 642 A HN 0.553 nan 8.150 nan 0.000 0.496 643 V N 2.935 122.901 119.914 0.087 0.000 2.604 643 V HA 0.462 4.582 4.120 0.000 0.000 0.305 643 V C 0.018 175.917 176.094 -0.324 0.000 1.043 643 V CA -0.887 61.384 62.300 -0.049 0.000 0.888 643 V CB 1.764 33.602 31.823 0.024 0.000 0.995 643 V HN 0.884 nan 8.190 nan 0.000 0.429 644 R N 3.326 123.390 120.500 -0.727 0.000 2.287 644 R HA 0.174 4.514 4.340 0.000 0.000 0.327 644 R C -0.281 175.643 176.300 -0.628 0.000 1.109 644 R CA -0.391 54.993 56.100 -1.192 0.000 1.013 644 R CB 0.183 29.530 30.300 -1.587 0.000 1.126 644 R HN 0.844 nan 8.270 nan 0.000 0.503 645 D N 6.114 126.263 120.400 -0.417 0.000 2.368 645 D HA -0.014 4.626 4.640 0.000 0.000 0.268 645 D C -1.438 174.696 176.300 -0.277 0.000 1.298 645 D CA -1.238 52.606 54.000 -0.260 0.000 0.938 645 D CB 1.355 42.109 40.800 -0.076 0.000 1.101 645 D HN 0.302 nan 8.370 nan 0.000 0.509 646 P HA -0.058 nan 4.420 nan 0.000 0.239 646 P C 0.428 177.683 177.300 -0.074 0.000 1.184 646 P CA 0.422 63.383 63.100 -0.231 0.000 0.760 646 P CB 0.424 31.950 31.700 -0.290 0.000 0.884 647 N N -1.207 117.496 118.700 0.005 0.000 2.299 647 N HA 0.014 4.754 4.740 0.000 0.000 0.187 647 N C 1.240 176.758 175.510 0.014 0.000 1.099 647 N CA 0.720 53.799 53.050 0.049 0.000 0.867 647 N CB 0.293 38.851 38.487 0.119 0.000 0.974 647 N HN 0.119 nan 8.380 nan 0.000 0.477 648 T N -0.758 113.786 114.554 -0.017 0.000 2.993 648 T HA 0.007 4.357 4.350 0.000 0.000 0.260 648 T C -0.120 174.559 174.700 -0.036 0.000 0.939 648 T CA -0.066 62.024 62.100 -0.016 0.000 0.886 648 T CB 0.196 69.059 68.868 -0.008 0.000 1.209 648 T HN 0.040 nan 8.240 nan 0.000 0.518 649 D N 1.728 122.079 120.400 -0.082 0.000 3.077 649 D HA -0.168 4.472 4.640 0.000 0.000 0.217 649 D C 0.220 176.462 176.300 -0.096 0.000 1.162 649 D CA 1.202 55.139 54.000 -0.106 0.000 0.943 649 D CB -0.685 40.089 40.800 -0.044 0.000 1.122 649 D HN 0.728 nan 8.370 nan 0.000 0.413 650 R N -0.919 119.526 120.500 -0.091 0.000 2.668 650 R HA 0.635 4.975 4.340 0.000 0.000 0.279 650 R C -0.647 175.590 176.300 -0.105 0.000 0.976 650 R CA -0.935 55.163 56.100 -0.003 0.000 0.978 650 R CB 0.718 31.042 30.300 0.039 0.000 1.133 650 R HN -0.002 nan 8.270 nan 0.000 0.484 651 W N 2.224 123.476 121.300 -0.080 0.000 2.351 651 W HA 0.421 5.081 4.660 0.000 0.000 0.311 651 W C 0.043 176.425 176.519 -0.229 0.000 1.168 651 W CA -0.344 56.899 57.345 -0.170 0.000 1.200 651 W CB 1.578 30.879 29.460 -0.264 0.000 1.221 651 W HN 0.434 nan 8.180 nan 0.000 0.519 652 V N 1.899 121.799 119.914 -0.023 0.000 2.914 652 V HA 0.882 5.002 4.120 0.000 0.000 0.314 652 V C -0.480 175.588 176.094 -0.044 0.000 1.084 652 V CA -1.426 60.848 62.300 -0.044 0.000 0.963 652 V CB 1.802 33.624 31.823 -0.002 0.000 1.025 652 V HN 0.647 nan 8.190 nan 0.000 0.432 653 A N 3.081 125.876 122.820 -0.041 0.000 2.666 653 A HA 0.494 4.814 4.320 0.000 0.000 0.312 653 A C 1.169 178.841 177.584 0.147 0.000 1.471 653 A CA 0.264 52.319 52.037 0.030 0.000 1.134 653 A CB -0.451 18.555 19.000 0.009 0.000 1.129 653 A HN 1.526 nan 8.150 nan 0.000 0.539 654 T N -0.046 114.657 114.554 0.248 0.000 2.942 654 T HA 0.315 4.665 4.350 0.000 0.000 0.265 654 T C 0.894 175.829 174.700 0.391 0.000 1.062 654 T CA 0.815 63.070 62.100 0.259 0.000 1.139 654 T CB 0.043 69.091 68.868 0.299 0.000 0.883 654 T HN 0.956 nan 8.240 nan 0.000 0.468 655 G N 0.451 109.611 108.800 0.600 0.000 2.619 655 G HA2 0.609 4.569 3.960 0.000 0.000 0.296 655 G HA3 0.609 4.569 3.960 0.000 0.000 0.296 655 G C -1.536 173.663 174.900 0.498 0.000 1.334 655 G CA -0.844 44.665 45.100 0.682 0.000 0.934 655 G HN 0.206 nan 8.290 nan 0.000 0.476 656 I N 1.695 122.508 120.570 0.404 0.000 2.362 656 I HA 0.218 4.388 4.170 0.000 0.000 0.289 656 I C 0.508 176.813 176.117 0.313 0.000 0.994 656 I CA -0.854 60.631 61.300 0.307 0.000 1.158 656 I CB 1.354 39.454 38.000 0.166 0.000 1.315 656 I HN 0.126 nan 8.210 nan 0.000 0.451 657 V N 6.277 126.388 119.914 0.329 0.000 2.506 657 V HA -0.006 4.114 4.120 0.000 0.000 0.296 657 V C 0.985 177.108 176.094 0.049 0.000 1.004 657 V CA 0.679 63.045 62.300 0.110 0.000 1.150 657 V CB 0.210 32.129 31.823 0.159 0.000 0.911 657 V HN 0.960 nan 8.190 nan 0.000 0.476 658 S N 4.086 119.741 115.700 -0.075 0.000 4.093 658 S HA 0.345 4.815 4.470 0.000 0.000 0.213 658 S C -0.529 174.009 174.600 -0.105 0.000 1.039 658 S CA -0.657 57.589 58.200 0.076 0.000 1.687 658 S CB 0.327 63.543 63.200 0.026 0.000 0.882 658 S HN 0.766 nan 8.310 nan 0.000 0.701 659 W N 2.419 123.218 121.300 -0.835 0.000 2.613 659 W HA 0.333 4.993 4.660 0.000 0.000 0.342 659 W C 0.989 177.241 176.519 -0.445 0.000 1.416 659 W CA -0.406 56.248 57.345 -1.152 0.000 1.335 659 W CB -0.492 27.932 29.460 -1.727 0.000 1.396 659 W HN 0.576 nan 8.180 nan 0.000 0.572 660 G N 6.195 114.828 108.800 -0.278 0.000 2.887 660 G HA2 0.008 3.968 3.960 0.000 0.000 0.211 660 G HA3 0.008 3.968 3.960 0.000 0.000 0.211 660 G C 0.504 175.191 174.900 -0.356 0.000 1.152 660 G CA -0.487 44.458 45.100 -0.259 0.000 0.769 660 G HN 0.484 nan 8.290 nan 0.000 0.541 661 I N 1.797 122.028 120.570 -0.565 0.000 2.792 661 I HA 0.235 4.405 4.170 0.000 0.000 0.284 661 I C 1.359 177.124 176.117 -0.588 0.000 1.166 661 I CA 1.354 62.365 61.300 -0.483 0.000 1.375 661 I CB 0.026 37.858 38.000 -0.281 0.000 1.421 661 I HN 0.231 nan 8.210 nan 0.000 0.544 662 G N 4.332 112.953 108.800 -0.299 0.000 2.155 662 G HA2 -0.197 3.763 3.960 0.000 0.000 0.130 662 G HA3 -0.197 3.763 3.960 0.000 0.000 0.130 662 G C 0.345 175.155 174.900 -0.149 0.000 1.027 662 G CA -0.095 44.875 45.100 -0.217 0.000 0.705 662 G HN 0.813 nan 8.290 nan 0.000 0.496 663 c N -0.223 118.291 118.600 -0.144 0.000 2.589 663 c HA 0.708 5.278 4.570 0.000 0.000 0.307 663 c C 2.112 176.147 174.090 -0.093 0.000 1.328 663 c CA 0.614 56.880 56.329 -0.106 0.000 1.742 663 c CB -0.775 41.677 42.510 -0.098 0.000 2.037 663 c HN 0.267 nan 8.230 nan 0.000 0.592 664 S N 1.327 116.973 115.700 -0.091 0.000 2.446 664 S HA -0.037 4.433 4.470 0.000 0.000 0.225 664 S C 1.869 176.407 174.600 -0.103 0.000 1.016 664 S CA 0.677 58.830 58.200 -0.078 0.000 0.943 664 S CB -0.312 62.852 63.200 -0.061 0.000 0.786 664 S HN 0.660 nan 8.310 nan 0.000 0.508 665 R N 1.527 121.955 120.500 -0.120 0.000 2.346 665 R HA 0.204 4.545 4.340 0.000 0.000 0.225 665 R C 1.176 177.266 176.300 -0.350 0.000 0.987 665 R CA 0.412 56.407 56.100 -0.175 0.000 1.106 665 R CB -1.134 29.105 30.300 -0.101 0.000 1.090 665 R HN 0.323 nan 8.270 nan 0.000 0.502 666 G N -1.147 107.489 108.800 -0.273 0.000 2.184 666 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 666 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 666 G C -0.083 174.607 174.900 -0.350 0.000 0.975 666 G CA 0.682 45.586 45.100 -0.327 0.000 0.642 666 G HN 0.450 nan 8.290 nan 0.000 0.536 667 Y N 0.049 120.295 120.300 -0.090 0.000 2.496 667 Y HA 0.582 5.132 4.550 0.000 0.000 0.331 667 Y C 0.944 176.746 175.900 -0.163 0.000 1.140 667 Y CA -0.443 57.586 58.100 -0.119 0.000 1.166 667 Y CB 2.206 40.556 38.460 -0.184 0.000 1.249 667 Y HN 0.341 nan 8.280 nan 0.000 0.479 668 G N 0.887 109.702 108.800 0.025 0.000 2.696 668 G HA2 0.559 4.519 3.960 0.000 0.000 0.295 668 G HA3 0.559 4.519 3.960 0.000 0.000 0.295 668 G C -2.188 172.466 174.900 -0.410 0.000 1.398 668 G CA -0.703 44.275 45.100 -0.204 0.000 0.920 668 G HN 0.393 nan 8.290 nan 0.000 0.492 669 F N 0.849 120.508 119.950 -0.485 0.000 2.410 669 F HA 0.574 5.101 4.527 0.000 0.000 0.349 669 F C -0.498 174.914 175.800 -0.645 0.000 1.117 669 F CA -0.148 57.613 58.000 -0.398 0.000 1.104 669 F CB 1.511 40.376 39.000 -0.225 0.000 1.122 669 F HN 0.277 nan 8.300 nan 0.000 0.483 670 Y N 0.820 120.957 120.300 -0.272 0.000 2.442 670 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 670 Y C 0.222 175.987 175.900 -0.226 0.000 0.976 670 Y CA -1.252 56.602 58.100 -0.410 0.000 1.040 670 Y CB 1.815 39.621 38.460 -1.090 0.000 1.228 670 Y HN 0.374 nan 8.280 nan 0.000 0.451 671 T N 3.301 117.937 114.554 0.137 0.000 2.901 671 T HA 0.073 4.423 4.350 0.000 0.000 0.301 671 T C -0.001 174.904 174.700 0.341 0.000 1.012 671 T CA -0.450 61.768 62.100 0.197 0.000 1.135 671 T CB 0.224 69.142 68.868 0.083 0.000 0.936 671 T HN 0.379 nan 8.240 nan 0.000 0.539 672 K N 3.591 124.243 120.400 0.419 0.000 2.292 672 K HA 0.205 4.525 4.320 0.000 0.000 0.290 672 K C 1.055 177.858 176.600 0.337 0.000 1.083 672 K CA -0.373 56.170 56.287 0.427 0.000 0.918 672 K CB 0.206 32.879 32.500 0.288 0.000 1.089 672 K HN 0.366 nan 8.250 nan 0.000 0.473 673 V N 5.189 125.271 119.914 0.280 0.000 2.343 673 V HA -0.261 3.859 4.120 0.000 0.000 0.247 673 V C 2.039 178.251 176.094 0.197 0.000 1.051 673 V CA 1.373 63.817 62.300 0.240 0.000 1.036 673 V CB -0.557 31.380 31.823 0.190 0.000 0.654 673 V HN 0.760 nan 8.190 nan 0.000 0.451 674 L N 1.351 122.615 121.223 0.069 0.000 2.089 674 L HA -0.210 4.130 4.340 0.000 0.000 0.213 674 L C 1.966 178.840 176.870 0.007 0.000 1.079 674 L CA 2.034 56.874 54.840 -0.000 0.000 0.758 674 L CB -1.054 40.934 42.059 -0.120 0.000 0.891 674 L HN 0.349 nan 8.230 nan 0.000 0.433 675 N N -1.638 117.065 118.700 0.005 0.000 2.573 675 N HA -0.128 4.612 4.740 0.000 0.000 0.187 675 N C 0.530 175.845 175.510 -0.324 0.000 1.107 675 N CA 1.011 53.957 53.050 -0.173 0.000 0.918 675 N CB -0.151 38.170 38.487 -0.277 0.000 0.966 675 N HN 0.550 nan 8.380 nan 0.000 0.448 676 Y N -1.680 118.629 120.300 0.015 0.000 2.527 676 Y HA 0.278 4.828 4.550 0.000 0.000 0.247 676 Y C 1.737 177.737 175.900 0.167 0.000 1.138 676 Y CA -0.345 57.797 58.100 0.070 0.000 1.228 676 Y CB 0.129 38.587 38.460 -0.003 0.000 1.252 676 Y HN -0.220 nan 8.280 nan 0.000 0.531 677 V N 0.519 120.565 119.914 0.219 0.000 2.250 677 V HA -0.375 3.745 4.120 0.000 0.000 0.250 677 V C 1.937 178.115 176.094 0.141 0.000 1.060 677 V CA 2.440 64.831 62.300 0.152 0.000 1.030 677 V CB -0.327 31.541 31.823 0.075 0.000 0.643 677 V HN 0.455 nan 8.190 nan 0.000 0.445 678 D N -1.393 119.083 120.400 0.127 0.000 2.126 678 D HA -0.284 4.356 4.640 0.000 0.000 0.190 678 D C 1.810 178.205 176.300 0.159 0.000 1.001 678 D CA 2.165 56.230 54.000 0.108 0.000 0.841 678 D CB -0.247 40.609 40.800 0.093 0.000 0.949 678 D HN 0.704 nan 8.370 nan 0.000 0.446 679 W N 1.827 123.176 121.300 0.082 0.000 2.363 679 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 679 W C 2.163 178.721 176.519 0.064 0.000 1.212 679 W CA 1.032 58.447 57.345 0.117 0.000 1.260 679 W CB -0.380 29.253 29.460 0.287 0.000 1.131 679 W HN -0.106 nan 8.180 nan 0.000 0.530 680 I N 0.890 121.574 120.570 0.189 0.000 2.113 680 I HA -0.354 3.816 4.170 0.000 0.000 0.238 680 I C 2.427 178.365 176.117 -0.298 0.000 1.070 680 I CA 1.905 63.142 61.300 -0.105 0.000 1.332 680 I CB -0.731 37.314 38.000 0.075 0.000 1.044 680 I HN -0.132 nan 8.210 nan 0.000 0.402 681 K N 0.667 120.964 120.400 -0.171 0.000 2.074 681 K HA -0.251 4.069 4.320 0.000 0.000 0.209 681 K C 2.201 178.648 176.600 -0.256 0.000 1.048 681 K CA 1.461 57.622 56.287 -0.209 0.000 0.926 681 K CB -0.185 32.251 32.500 -0.107 0.000 0.713 681 K HN 0.176 nan 8.250 nan 0.000 0.444 682 K N 0.935 121.203 120.400 -0.221 0.000 2.032 682 K HA -0.199 4.121 4.320 0.000 0.000 0.209 682 K C 1.829 178.231 176.600 -0.330 0.000 1.048 682 K CA 1.437 57.591 56.287 -0.221 0.000 0.927 682 K CB 0.097 32.499 32.500 -0.164 0.000 0.712 682 K HN 0.066 nan 8.250 nan 0.000 0.441 683 E N 0.381 120.265 120.200 -0.526 0.000 2.110 683 E HA -0.153 4.197 4.350 0.000 0.000 0.193 683 E C 1.667 177.921 176.600 -0.575 0.000 0.988 683 E CA 1.097 57.163 56.400 -0.557 0.000 0.804 683 E CB -0.106 29.111 29.700 -0.806 0.000 0.745 683 E HN 0.439 nan 8.360 nan 0.000 0.458 684 M N 0.916 120.047 119.600 -0.782 0.000 2.639 684 M HA 0.023 4.503 4.480 0.000 0.000 0.220 684 M C 0.138 176.167 176.300 -0.451 0.000 1.155 684 M CA -0.085 54.536 55.300 -1.132 0.000 1.003 684 M CB -0.126 31.727 32.600 -1.246 0.000 1.725 684 M HN -0.126 nan 8.290 nan 0.000 0.489 685 E N 0.000 120.041 120.200 -0.264 0.000 2.725 685 E HA 0.000 4.350 4.350 0.000 0.000 0.291 685 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 685 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 685 E HN 0.000 nan 8.360 nan 0.000 0.440