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 2o1l_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.919 175.900 0.031 0.000 1.272 342 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 342 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 343 T N 3.335 118.008 114.554 0.197 0.000 3.455 343 T HA 0.435 4.817 4.350 0.053 0.000 0.286 343 T C -0.268 174.611 174.700 0.298 0.000 1.157 343 T CA 0.071 62.378 62.100 0.346 0.000 1.090 343 T CB -0.424 68.659 68.868 0.359 0.000 1.112 343 T HN 0.372 nan 8.240 nan 0.000 0.779 344 R N 2.936 123.598 120.500 0.271 0.000 2.575 344 R HA 0.624 4.996 4.340 0.053 0.000 0.293 344 R C -1.530 174.867 176.300 0.162 0.000 0.983 344 R CA -0.732 55.455 56.100 0.145 0.000 0.887 344 R CB 2.092 32.434 30.300 0.070 0.000 1.184 344 R HN 0.367 nan 8.270 nan 0.000 0.445 345 V N 4.623 124.599 119.914 0.104 0.000 2.398 345 V HA 0.310 4.462 4.120 0.053 0.000 0.286 345 V C -0.275 175.858 176.094 0.066 0.000 1.026 345 V CA -0.755 61.618 62.300 0.121 0.000 0.868 345 V CB 1.884 33.803 31.823 0.160 0.000 0.982 345 V HN 0.474 nan 8.190 nan 0.000 0.443 346 V N 4.931 124.885 119.914 0.066 0.000 2.353 346 V HA 0.228 4.380 4.120 0.053 0.000 0.264 346 V C -0.017 176.119 176.094 0.070 0.000 1.049 346 V CA -0.507 61.816 62.300 0.038 0.000 0.896 346 V CB 0.805 32.628 31.823 0.000 0.000 1.025 346 V HN 0.838 nan 8.190 nan 0.000 0.475 347 W N 5.023 126.261 121.300 -0.104 0.000 2.251 347 W HA 0.381 5.072 4.660 0.052 0.000 0.329 347 W C -0.209 176.291 176.519 -0.032 0.000 1.234 347 W CA -0.526 56.789 57.345 -0.049 0.000 1.228 347 W CB 1.679 31.102 29.460 -0.061 0.000 1.135 347 W HN 0.572 nan 8.180 nan 0.000 0.576 348 c N 5.733 124.117 118.600 -0.360 0.000 2.281 348 c HA 0.731 5.333 4.570 0.053 0.000 0.325 348 c C 0.273 174.342 174.090 -0.034 0.000 1.282 348 c CA -0.332 55.895 56.329 -0.171 0.000 1.640 348 c CB -0.752 41.611 42.510 -0.243 0.000 2.288 348 c HN 0.587 nan 8.230 nan 0.000 0.507 349 A N 5.185 128.051 122.820 0.077 0.000 2.306 349 A HA 0.687 5.039 4.320 0.053 0.000 0.314 349 A C -0.561 177.032 177.584 0.015 0.000 1.164 349 A CA -0.326 51.780 52.037 0.115 0.000 0.822 349 A CB 0.767 19.853 19.000 0.143 0.000 1.130 349 A HN 0.842 nan 8.150 nan 0.000 0.496 350 V N 2.641 122.558 119.914 0.005 0.000 2.318 350 V HA 0.634 4.785 4.120 0.053 0.000 0.271 350 V C 0.815 176.876 176.094 -0.056 0.000 1.030 350 V CA 0.799 63.066 62.300 -0.055 0.000 0.844 350 V CB -0.235 31.537 31.823 -0.085 0.000 1.015 350 V HN 1.950 nan 8.190 nan 0.000 0.460 351 G N 7.262 116.024 108.800 -0.063 0.000 2.730 351 G HA2 -0.097 3.895 3.960 0.053 0.000 0.686 351 G HA3 -0.097 3.895 3.960 0.053 0.000 0.686 351 G C -1.608 173.281 174.900 -0.020 0.000 1.343 351 G CA -0.203 44.861 45.100 -0.060 0.000 0.826 351 G HN 0.501 nan 8.290 nan 0.000 0.582 352 P HA -0.049 nan 4.420 nan 0.000 0.221 352 P C 1.189 178.503 177.300 0.023 0.000 1.150 352 P CA 1.690 64.791 63.100 0.002 0.000 0.800 352 P CB 0.182 31.880 31.700 -0.004 0.000 0.787 353 E N 0.283 120.500 120.200 0.028 0.000 2.076 353 E HA -0.111 4.271 4.350 0.053 0.000 0.190 353 E C 2.128 178.773 176.600 0.075 0.000 0.979 353 E CA 0.710 57.141 56.400 0.051 0.000 0.807 353 E CB -0.166 29.568 29.700 0.057 0.000 0.761 353 E HN 0.395 nan 8.360 nan 0.000 0.454 354 E N 0.950 121.197 120.200 0.077 0.000 2.110 354 E HA -0.229 4.153 4.350 0.053 0.000 0.193 354 E C 2.162 178.835 176.600 0.121 0.000 0.988 354 E CA 0.733 57.201 56.400 0.114 0.000 0.804 354 E CB -0.054 29.714 29.700 0.113 0.000 0.745 354 E HN 0.260 nan 8.360 nan 0.000 0.458 355 Q N 1.481 121.331 119.800 0.083 0.000 2.061 355 Q HA -0.224 4.148 4.340 0.053 0.000 0.204 355 Q C 2.209 178.252 176.000 0.072 0.000 0.984 355 Q CA 1.521 57.368 55.803 0.073 0.000 0.846 355 Q CB 0.005 28.766 28.738 0.038 0.000 0.902 355 Q HN 0.045 nan 8.270 nan 0.000 0.421 356 K N 0.543 120.981 120.400 0.065 0.000 2.063 356 K HA -0.228 4.124 4.320 0.053 0.000 0.208 356 K C 2.169 178.821 176.600 0.087 0.000 1.048 356 K CA 1.722 58.046 56.287 0.060 0.000 0.928 356 K CB -0.096 32.438 32.500 0.056 0.000 0.713 356 K HN 0.080 nan 8.250 nan 0.000 0.442 357 K N 0.260 120.737 120.400 0.128 0.000 2.097 357 K HA -0.150 4.202 4.320 0.053 0.000 0.205 357 K C 2.239 178.972 176.600 0.223 0.000 1.050 357 K CA 1.431 57.837 56.287 0.197 0.000 0.938 357 K CB -0.298 32.325 32.500 0.207 0.000 0.718 357 K HN 0.264 nan 8.250 nan 0.000 0.442 358 c N 1.498 120.223 118.600 0.208 0.000 2.425 358 c HA -0.060 4.542 4.570 0.053 0.000 0.277 358 c C 2.552 176.682 174.090 0.067 0.000 1.280 358 c CA 1.085 57.551 56.329 0.228 0.000 1.744 358 c CB -0.729 41.918 42.510 0.228 0.000 1.989 358 c HN 0.563 nan 8.230 nan 0.000 0.491 359 Q N -0.397 119.418 119.800 0.025 0.000 2.124 359 Q HA -0.252 4.120 4.340 0.053 0.000 0.202 359 Q C 2.245 178.179 176.000 -0.111 0.000 0.977 359 Q CA 1.857 57.634 55.803 -0.043 0.000 0.850 359 Q CB -0.197 28.529 28.738 -0.020 0.000 0.901 359 Q HN 0.703 nan 8.270 nan 0.000 0.429 360 Q N -0.408 119.325 119.800 -0.111 0.000 2.050 360 Q HA -0.189 4.183 4.340 0.053 0.000 0.202 360 Q C 1.506 177.122 176.000 -0.639 0.000 0.980 360 Q CA 1.517 57.171 55.803 -0.248 0.000 0.840 360 Q CB -0.240 28.450 28.738 -0.079 0.000 0.898 360 Q HN 0.480 nan 8.270 nan 0.000 0.424 361 W N 0.090 120.802 121.300 -0.980 0.000 2.358 361 W HA -0.126 4.566 4.660 0.054 0.000 0.303 361 W C 2.422 178.528 176.519 -0.688 0.000 1.208 361 W CA 1.565 58.163 57.345 -1.246 0.000 1.274 361 W CB -1.023 28.073 29.460 -0.606 0.000 1.138 361 W HN 0.127 nan 8.180 nan 0.000 0.515 362 S N -0.109 115.372 115.700 -0.364 0.000 2.351 362 S HA -0.328 4.174 4.470 0.053 0.000 0.220 362 S C 2.017 176.462 174.600 -0.259 0.000 1.035 362 S CA 2.085 60.073 58.200 -0.353 0.000 1.031 362 S CB -0.792 62.270 63.200 -0.230 0.000 0.928 362 S HN 0.526 nan 8.310 nan 0.000 0.433 363 Q N -0.011 119.655 119.800 -0.224 0.000 2.045 363 Q HA -0.205 4.166 4.340 0.053 0.000 0.206 363 Q C 2.182 178.086 176.000 -0.161 0.000 0.991 363 Q CA 1.928 57.632 55.803 -0.165 0.000 0.851 363 Q CB -0.292 28.358 28.738 -0.147 0.000 0.911 363 Q HN 0.499 nan 8.270 nan 0.000 0.418 364 Q N -0.017 119.622 119.800 -0.269 0.000 2.291 364 Q HA -0.077 4.294 4.340 0.053 0.000 0.205 364 Q C 2.020 178.028 176.000 0.015 0.000 0.970 364 Q CA 1.441 57.129 55.803 -0.193 0.000 0.876 364 Q CB 0.047 28.501 28.738 -0.474 0.000 0.935 364 Q HN 0.532 nan 8.270 nan 0.000 0.455 365 S N -0.998 114.669 115.700 -0.055 0.000 2.631 365 S HA 0.219 4.721 4.470 0.053 0.000 0.217 365 S C 1.218 175.841 174.600 0.038 0.000 0.958 365 S CA 0.406 58.669 58.200 0.105 0.000 0.920 365 S CB -0.001 63.186 63.200 -0.021 0.000 0.776 365 S HN 0.415 nan 8.310 nan 0.000 0.517 366 G N 1.438 110.236 108.800 -0.002 0.000 2.273 366 G HA2 -0.327 3.665 3.960 0.053 0.000 0.280 366 G HA3 -0.327 3.665 3.960 0.053 0.000 0.280 366 G C 0.249 175.125 174.900 -0.040 0.000 1.047 366 G CA 0.244 45.337 45.100 -0.012 0.000 0.869 366 G HN 0.647 nan 8.290 nan 0.000 0.502 367 Q N -2.372 117.380 119.800 -0.079 0.000 2.439 367 Q HA -0.258 4.114 4.340 0.053 0.000 0.247 367 Q C 1.609 177.557 176.000 -0.086 0.000 0.899 367 Q CA 1.052 56.796 55.803 -0.097 0.000 1.201 367 Q CB -0.891 27.804 28.738 -0.072 0.000 1.608 367 Q HN 0.626 nan 8.270 nan 0.000 0.563 368 N N -0.592 118.065 118.700 -0.071 0.000 2.309 368 N HA -0.027 4.745 4.740 0.053 0.000 0.182 368 N C 0.151 175.604 175.510 -0.096 0.000 1.018 368 N CA 0.921 53.947 53.050 -0.039 0.000 0.876 368 N CB 0.423 38.924 38.487 0.023 0.000 0.972 368 N HN 0.076 nan 8.380 nan 0.000 0.434 369 V N 0.266 120.038 119.914 -0.238 0.000 2.540 369 V HA 0.367 4.519 4.120 0.053 0.000 0.302 369 V C 0.195 176.087 176.094 -0.337 0.000 1.035 369 V CA -0.529 61.538 62.300 -0.389 0.000 0.873 369 V CB 2.094 33.345 31.823 -0.953 0.000 0.992 369 V HN -0.064 nan 8.190 nan 0.000 0.428 370 T N 2.765 117.195 114.554 -0.206 0.000 2.926 370 T HA 0.537 4.919 4.350 0.053 0.000 0.289 370 T C -0.844 173.808 174.700 -0.080 0.000 1.054 370 T CA -0.277 61.741 62.100 -0.136 0.000 1.015 370 T CB 1.637 70.462 68.868 -0.072 0.000 1.167 370 T HN 0.706 nan 8.240 nan 0.000 0.526 371 c N 2.073 120.647 118.600 -0.045 0.000 2.455 371 c HA 0.940 5.542 4.570 0.053 0.000 0.320 371 c C 0.223 174.318 174.090 0.007 0.000 1.226 371 c CA -0.688 55.648 56.329 0.012 0.000 1.569 371 c CB 0.439 42.958 42.510 0.015 0.000 2.200 371 c HN 0.994 nan 8.230 nan 0.000 0.491 372 A N 2.360 125.190 122.820 0.017 0.000 2.401 372 A HA 0.942 5.294 4.320 0.053 0.000 0.310 372 A C -0.458 177.121 177.584 -0.009 0.000 1.075 372 A CA -0.280 51.748 52.037 -0.014 0.000 0.746 372 A CB 1.248 20.224 19.000 -0.040 0.000 1.277 372 A HN 0.786 nan 8.150 nan 0.000 0.425 373 T N 0.443 114.983 114.554 -0.024 0.000 2.893 373 T HA 0.823 5.205 4.350 0.053 0.000 0.291 373 T C -0.321 174.348 174.700 -0.052 0.000 1.028 373 T CA 0.098 62.182 62.100 -0.026 0.000 0.995 373 T CB 1.809 70.670 68.868 -0.012 0.000 1.051 373 T HN 1.657 nan 8.240 nan 0.000 0.470 374 A N 0.613 123.394 122.820 -0.065 0.000 2.587 374 A HA 0.728 5.080 4.320 0.053 0.000 0.293 374 A C 0.787 178.320 177.584 -0.085 0.000 1.087 374 A CA -0.674 51.313 52.037 -0.083 0.000 0.692 374 A CB 1.230 20.163 19.000 -0.112 0.000 1.291 374 A HN 0.634 nan 8.150 nan 0.000 0.407 375 S N -0.249 115.400 115.700 -0.086 0.000 2.489 375 S HA 0.127 4.628 4.470 0.053 0.000 0.228 375 S C 0.850 175.381 174.600 -0.114 0.000 0.995 375 S CA 1.404 59.550 58.200 -0.089 0.000 0.934 375 S CB -0.227 62.930 63.200 -0.072 0.000 0.771 375 S HN 1.278 nan 8.310 nan 0.000 0.522 376 T N -3.176 111.305 114.554 -0.122 0.000 2.841 376 T HA 0.348 4.730 4.350 0.053 0.000 0.296 376 T C 0.771 175.360 174.700 -0.186 0.000 1.166 376 T CA -0.586 61.429 62.100 -0.142 0.000 1.007 376 T CB 1.220 70.031 68.868 -0.096 0.000 1.253 376 T HN -0.197 nan 8.240 nan 0.000 0.511 377 T N 0.843 115.236 114.554 -0.268 0.000 2.746 377 T HA -0.091 4.291 4.350 0.053 0.000 0.267 377 T C 1.395 175.898 174.700 -0.328 0.000 1.039 377 T CA 1.613 63.464 62.100 -0.416 0.000 1.142 377 T CB -0.551 67.754 68.868 -0.938 0.000 0.866 377 T HN 0.673 nan 8.240 nan 0.000 0.444 378 D N 1.179 121.454 120.400 -0.209 0.000 2.123 378 D HA -0.097 4.575 4.640 0.053 0.000 0.196 378 D C 1.952 178.118 176.300 -0.224 0.000 0.992 378 D CA 1.000 54.969 54.000 -0.052 0.000 0.833 378 D CB -0.397 40.506 40.800 0.171 0.000 0.954 378 D HN 0.277 nan 8.370 nan 0.000 0.455 379 D N -0.445 119.839 120.400 -0.193 0.000 2.144 379 D HA -0.105 4.567 4.640 0.053 0.000 0.199 379 D C 2.166 178.323 176.300 -0.238 0.000 0.984 379 D CA 0.456 54.324 54.000 -0.221 0.000 0.834 379 D CB -0.452 40.258 40.800 -0.150 0.000 0.955 379 D HN 0.206 nan 8.370 nan 0.000 0.465 380 c N 0.520 118.988 118.600 -0.220 0.000 2.446 380 c HA -0.098 4.504 4.570 0.053 0.000 0.277 380 c C 2.603 176.551 174.090 -0.237 0.000 1.275 380 c CA -0.083 56.117 56.329 -0.215 0.000 1.727 380 c CB -0.720 41.662 42.510 -0.213 0.000 2.010 380 c HN 0.312 nan 8.230 nan 0.000 0.486 381 I N 0.694 121.114 120.570 -0.250 0.000 2.151 381 I HA -0.161 4.041 4.170 0.053 0.000 0.243 381 I C 2.526 178.465 176.117 -0.295 0.000 1.080 381 I CA 1.626 62.788 61.300 -0.230 0.000 1.339 381 I CB -1.786 36.124 38.000 -0.151 0.000 1.039 381 I HN 0.135 nan 8.210 nan 0.000 0.409 382 V N 0.858 120.505 119.914 -0.445 0.000 2.343 382 V HA -0.253 3.898 4.120 0.053 0.000 0.247 382 V C 2.658 178.599 176.094 -0.256 0.000 1.051 382 V CA 1.405 63.438 62.300 -0.444 0.000 1.036 382 V CB -0.497 30.995 31.823 -0.551 0.000 0.654 382 V HN 0.340 nan 8.190 nan 0.000 0.451 383 L N -0.534 120.558 121.223 -0.219 0.000 2.042 383 L HA -0.178 4.194 4.340 0.053 0.000 0.210 383 L C 2.477 179.262 176.870 -0.142 0.000 1.076 383 L CA 1.339 56.084 54.840 -0.159 0.000 0.749 383 L CB -0.709 41.264 42.059 -0.144 0.000 0.893 383 L HN 0.225 nan 8.230 nan 0.000 0.432 384 V N 0.116 119.935 119.914 -0.158 0.000 2.295 384 V HA -0.298 3.854 4.120 0.053 0.000 0.246 384 V C 2.432 178.461 176.094 -0.108 0.000 1.049 384 V CA 1.684 63.903 62.300 -0.135 0.000 1.024 384 V CB -0.475 31.256 31.823 -0.153 0.000 0.648 384 V HN 0.339 nan 8.190 nan 0.000 0.447 385 L N -0.414 120.737 121.223 -0.120 0.000 2.042 385 L HA -0.217 4.155 4.340 0.053 0.000 0.210 385 L C 2.544 179.367 176.870 -0.078 0.000 1.076 385 L CA 1.767 56.552 54.840 -0.092 0.000 0.749 385 L CB -0.616 41.383 42.059 -0.100 0.000 0.893 385 L HN 0.275 nan 8.230 nan 0.000 0.432 386 K N -0.344 120.000 120.400 -0.093 0.000 2.365 386 K HA 0.007 4.358 4.320 0.053 0.000 0.199 386 K C 1.298 177.862 176.600 -0.061 0.000 1.045 386 K CA 0.714 56.957 56.287 -0.073 0.000 0.962 386 K CB 0.018 32.469 32.500 -0.082 0.000 0.759 386 K HN 0.488 nan 8.250 nan 0.000 0.469 387 G N 1.518 110.279 108.800 -0.065 0.000 2.157 387 G HA2 -0.271 3.721 3.960 0.053 0.000 0.239 387 G HA3 -0.271 3.721 3.960 0.053 0.000 0.239 387 G C 0.452 175.322 174.900 -0.051 0.000 0.982 387 G CA 0.367 45.436 45.100 -0.052 0.000 0.650 387 G HN 0.417 nan 8.290 nan 0.000 0.527 388 E N -0.130 120.032 120.200 -0.063 0.000 2.442 388 E HA 0.492 4.874 4.350 0.053 0.000 0.195 388 E C 1.275 177.838 176.600 -0.062 0.000 1.030 388 E CA 0.729 57.094 56.400 -0.059 0.000 0.869 388 E CB 0.335 29.997 29.700 -0.064 0.000 0.857 388 E HN 0.840 nan 8.360 nan 0.000 0.505 389 A N 0.058 122.831 122.820 -0.079 0.000 2.527 389 A HA 0.360 4.712 4.320 0.053 0.000 0.293 389 A C -0.483 177.047 177.584 -0.091 0.000 1.117 389 A CA -0.715 51.269 52.037 -0.089 0.000 0.723 389 A CB 1.384 20.307 19.000 -0.129 0.000 1.313 389 A HN -0.114 nan 8.150 nan 0.000 0.411 390 D N -0.296 120.051 120.400 -0.088 0.000 2.394 390 D HA 0.437 5.109 4.640 0.053 0.000 0.226 390 D C 0.560 176.775 176.300 -0.141 0.000 0.990 390 D CA 1.692 55.653 54.000 -0.065 0.000 0.902 390 D CB 0.908 41.720 40.800 0.020 0.000 1.038 390 D HN 0.871 nan 8.370 nan 0.000 0.499 391 A N 0.235 122.871 122.820 -0.306 0.000 2.586 391 A HA 0.662 5.014 4.320 0.053 0.000 0.291 391 A C -1.705 175.192 177.584 -1.145 0.000 1.062 391 A CA -0.746 50.967 52.037 -0.541 0.000 0.666 391 A CB 1.083 19.850 19.000 -0.389 0.000 1.281 391 A HN 0.133 nan 8.150 nan 0.000 0.421 392 L N -1.104 119.510 121.223 -1.015 0.000 2.838 392 L HA 0.799 5.171 4.340 0.053 0.000 0.266 392 L C -1.205 175.460 176.870 -0.341 0.000 1.040 392 L CA -0.923 53.287 54.840 -1.049 0.000 0.906 392 L CB 1.861 43.549 42.059 -0.618 0.000 1.501 392 L HN 0.741 nan 8.230 nan 0.000 0.407 393 N N 0.762 119.451 118.700 -0.019 0.000 2.430 393 N HA 0.785 5.556 4.740 0.053 0.000 0.292 393 N C -1.629 173.939 175.510 0.096 0.000 1.051 393 N CA -0.317 52.819 53.050 0.142 0.000 0.917 393 N CB 1.375 39.950 38.487 0.147 0.000 1.164 393 N HN 0.734 nan 8.380 nan 0.000 0.484 394 L N 1.328 122.626 121.223 0.126 0.000 2.409 394 L HA 0.390 4.762 4.340 0.053 0.000 0.262 394 L C -0.408 176.453 176.870 -0.015 0.000 0.992 394 L CA -1.220 53.679 54.840 0.097 0.000 0.817 394 L CB 1.997 44.131 42.059 0.125 0.000 1.350 394 L HN 0.616 nan 8.230 nan 0.000 0.411 395 D N 0.832 121.096 120.400 -0.228 0.000 2.382 395 D HA 0.147 4.818 4.640 0.053 0.000 0.240 395 D C 1.319 177.651 176.300 0.053 0.000 1.146 395 D CA 0.557 54.248 54.000 -0.514 0.000 0.897 395 D CB 1.734 42.252 40.800 -0.470 0.000 1.197 395 D HN 0.613 nan 8.370 nan 0.000 0.432 396 G N 1.869 110.804 108.800 0.225 0.000 2.469 396 G HA2 -0.255 3.737 3.960 0.053 0.000 0.220 396 G HA3 -0.255 3.737 3.960 0.053 0.000 0.220 396 G C 1.386 176.514 174.900 0.380 0.000 1.136 396 G CA 0.768 46.096 45.100 0.380 0.000 0.759 396 G HN 0.633 nan 8.290 nan 0.000 0.562 397 G N -0.385 108.544 108.800 0.215 0.000 2.432 397 G HA2 -0.128 3.864 3.960 0.053 0.000 0.219 397 G HA3 -0.128 3.864 3.960 0.053 0.000 0.219 397 G C 1.568 176.536 174.900 0.112 0.000 1.135 397 G CA 0.920 46.075 45.100 0.092 0.000 0.767 397 G HN 0.453 nan 8.290 nan 0.000 0.550 398 Y N 0.290 120.684 120.300 0.157 0.000 2.337 398 Y HA 0.235 4.818 4.550 0.055 0.000 0.293 398 Y C 2.629 178.600 175.900 0.118 0.000 1.123 398 Y CA -0.410 57.759 58.100 0.114 0.000 1.201 398 Y CB -0.326 38.167 38.460 0.056 0.000 1.011 398 Y HN 0.117 nan 8.280 nan 0.000 0.545 399 I N -1.062 119.687 120.570 0.300 0.000 2.264 399 I HA -0.377 3.824 4.170 0.053 0.000 0.248 399 I C 2.288 178.518 176.117 0.189 0.000 1.111 399 I CA 1.672 63.114 61.300 0.237 0.000 1.382 399 I CB -0.425 37.764 38.000 0.316 0.000 1.060 399 I HN 0.208 nan 8.210 nan 0.000 0.418 400 Y N 1.656 122.045 120.300 0.148 0.000 2.097 400 Y HA -0.324 4.259 4.550 0.055 0.000 0.282 400 Y C 2.743 178.597 175.900 -0.077 0.000 1.152 400 Y CA 2.391 60.544 58.100 0.088 0.000 1.136 400 Y CB -0.598 37.909 38.460 0.078 0.000 0.975 400 Y HN 0.035 nan 8.280 nan 0.000 0.498 401 T N 0.649 115.286 114.554 0.138 0.000 2.684 401 T HA -0.264 4.118 4.350 0.053 0.000 0.267 401 T C 2.044 176.694 174.700 -0.083 0.000 1.036 401 T CA 1.747 63.867 62.100 0.034 0.000 1.148 401 T CB -0.826 68.159 68.868 0.194 0.000 0.863 401 T HN 0.526 nan 8.240 nan 0.000 0.436 402 A N 1.119 123.913 122.820 -0.044 0.000 1.930 402 A HA 0.175 4.527 4.320 0.053 0.000 0.217 402 A C 2.616 180.041 177.584 -0.265 0.000 1.175 402 A CA 1.773 53.762 52.037 -0.080 0.000 0.627 402 A CB -1.271 17.708 19.000 -0.034 0.000 0.815 402 A HN 0.516 nan 8.150 nan 0.000 0.443 403 G N -0.095 108.378 108.800 -0.545 0.000 2.418 403 G HA2 -0.222 3.770 3.960 0.053 0.000 0.217 403 G HA3 -0.222 3.770 3.960 0.053 0.000 0.217 403 G C 1.581 175.837 174.900 -1.073 0.000 1.158 403 G CA 0.951 45.350 45.100 -1.167 0.000 0.771 403 G HN 0.477 nan 8.290 nan 0.000 0.545 404 K N -0.215 119.649 120.400 -0.892 0.000 2.280 404 K HA -0.033 4.319 4.320 0.053 0.000 0.202 404 K C 1.958 178.421 176.600 -0.229 0.000 1.047 404 K CA 0.684 56.700 56.287 -0.452 0.000 0.942 404 K CB -0.257 31.998 32.500 -0.408 0.000 0.739 404 K HN 0.348 nan 8.250 nan 0.000 0.457 405 c N 0.162 118.647 118.600 -0.193 0.000 2.697 405 c HA 0.220 4.822 4.570 0.053 0.000 0.267 405 c C 1.498 175.550 174.090 -0.063 0.000 1.278 405 c CA 0.229 56.519 56.329 -0.065 0.000 1.708 405 c CB -0.705 41.829 42.510 0.040 0.000 1.860 405 c HN 0.729 nan 8.230 nan 0.000 0.589 406 G N 0.566 109.304 108.800 -0.103 0.000 2.176 406 G HA2 -0.190 3.802 3.960 0.053 0.000 0.232 406 G HA3 -0.190 3.802 3.960 0.053 0.000 0.232 406 G C 0.067 174.941 174.900 -0.043 0.000 0.986 406 G CA -0.306 44.764 45.100 -0.049 0.000 0.643 406 G HN 0.476 nan 8.290 nan 0.000 0.522 407 L N 0.883 122.060 121.223 -0.077 0.000 2.436 407 L HA 0.600 4.972 4.340 0.053 0.000 0.265 407 L C 1.024 177.878 176.870 -0.027 0.000 1.168 407 L CA -0.409 54.398 54.840 -0.054 0.000 0.815 407 L CB 1.306 43.325 42.059 -0.067 0.000 1.109 407 L HN 0.369 nan 8.230 nan 0.000 0.462 408 V N 0.137 120.056 119.914 0.008 0.000 2.735 408 V HA 0.559 4.711 4.120 0.053 0.000 0.310 408 V C -2.602 173.506 176.094 0.023 0.000 1.061 408 V CA -2.656 59.672 62.300 0.048 0.000 0.913 408 V CB 1.580 33.441 31.823 0.062 0.000 1.005 408 V HN 0.490 nan 8.190 nan 0.000 0.428 409 P HA 0.155 nan 4.420 nan 0.000 0.264 409 P C 0.356 177.640 177.300 -0.026 0.000 1.183 409 P CA 0.365 63.413 63.100 -0.088 0.000 0.763 409 P CB 1.044 32.636 31.700 -0.180 0.000 0.807 410 V N 2.908 122.819 119.914 -0.007 0.000 3.054 410 V HA 0.240 4.392 4.120 0.053 0.000 0.227 410 V C 0.659 176.800 176.094 0.078 0.000 1.252 410 V CA 0.699 63.034 62.300 0.058 0.000 1.279 410 V CB -0.140 31.743 31.823 0.100 0.000 1.118 410 V HN 0.320 nan 8.190 nan 0.000 0.504 411 L N -0.440 120.844 121.223 0.101 0.000 2.424 411 L HA 0.857 5.228 4.340 0.053 0.000 0.258 411 L C -0.893 176.055 176.870 0.131 0.000 0.995 411 L CA -0.601 54.317 54.840 0.129 0.000 0.821 411 L CB 2.204 44.373 42.059 0.184 0.000 1.383 411 L HN 0.193 nan 8.230 nan 0.000 0.410 412 A N 0.776 123.686 122.820 0.151 0.000 2.340 412 A HA 0.597 4.949 4.320 0.053 0.000 0.331 412 A C -0.642 177.051 177.584 0.182 0.000 1.140 412 A CA -0.549 51.610 52.037 0.203 0.000 0.801 412 A CB 0.951 20.132 19.000 0.303 0.000 1.234 412 A HN 0.729 nan 8.150 nan 0.000 0.469 413 E N 0.813 121.134 120.200 0.202 0.000 2.414 413 E HA 0.051 4.433 4.350 0.053 0.000 0.263 413 E C -0.610 176.010 176.600 0.032 0.000 1.000 413 E CA 0.322 56.772 56.400 0.083 0.000 0.914 413 E CB 0.494 30.252 29.700 0.095 0.000 0.948 413 E HN 0.601 nan 8.360 nan 0.000 0.444 414 N N 2.120 120.781 118.700 -0.066 0.000 2.442 414 N HA 0.129 4.901 4.740 0.053 0.000 0.274 414 N C -0.687 174.752 175.510 -0.119 0.000 1.002 414 N CA -0.507 52.512 53.050 -0.052 0.000 0.910 414 N CB 1.242 39.716 38.487 -0.022 0.000 1.244 414 N HN 0.315 nan 8.380 nan 0.000 0.492 415 R N 2.173 122.613 120.500 -0.100 0.000 2.583 415 R HA 0.239 4.611 4.340 0.053 0.000 0.268 415 R C -0.576 175.657 176.300 -0.112 0.000 1.101 415 R CA -0.309 55.712 56.100 -0.132 0.000 1.180 415 R CB 0.637 30.857 30.300 -0.133 0.000 1.128 415 R HN 0.369 nan 8.270 nan 0.000 0.568 416 K N 1.109 121.436 120.400 -0.122 0.000 2.349 416 K HA 0.122 4.473 4.320 0.053 0.000 0.289 416 K C -0.818 175.716 176.600 -0.110 0.000 1.064 416 K CA 0.125 56.348 56.287 -0.105 0.000 0.947 416 K CB 1.309 33.747 32.500 -0.104 0.000 1.007 416 K HN 0.344 nan 8.250 nan 0.000 0.478 417 S N 1.434 117.078 115.700 -0.094 0.000 2.619 417 S HA 0.166 4.668 4.470 0.053 0.000 0.280 417 S C 0.485 175.024 174.600 -0.102 0.000 1.150 417 S CA -0.788 57.346 58.200 -0.109 0.000 0.978 417 S CB 1.366 64.499 63.200 -0.113 0.000 1.041 417 S HN 0.556 nan 8.310 nan 0.000 0.485 418 S N 3.103 118.737 115.700 -0.110 0.000 2.419 418 S HA 0.016 4.518 4.470 0.053 0.000 0.233 418 S C 0.938 175.470 174.600 -0.115 0.000 1.016 418 S CA 0.813 58.955 58.200 -0.096 0.000 0.974 418 S CB -0.077 63.070 63.200 -0.089 0.000 0.786 418 S HN 0.570 nan 8.310 nan 0.000 0.492 419 K N 1.373 121.661 120.400 -0.186 0.000 2.336 419 K HA 0.065 4.417 4.320 0.053 0.000 0.262 419 K C -0.328 176.086 176.600 -0.310 0.000 0.992 419 K CA 0.261 56.364 56.287 -0.305 0.000 0.927 419 K CB -0.084 32.133 32.500 -0.472 0.000 0.956 419 K HN 0.483 nan 8.250 nan 0.000 0.495 420 H N -0.850 118.205 119.070 -0.026 0.000 2.905 420 H HA -0.141 4.447 4.556 0.054 0.000 0.331 420 H C 0.923 176.239 175.328 -0.020 0.000 1.078 420 H CA 0.381 56.417 56.048 -0.020 0.000 1.084 420 H CB -1.227 28.524 29.762 -0.017 0.000 1.617 420 H HN 0.639 nan 8.280 nan 0.000 0.383 421 S N 0.128 115.862 115.700 0.057 0.000 2.383 421 S HA -0.112 4.390 4.470 0.053 0.000 0.227 421 S C 2.127 176.737 174.600 0.017 0.000 1.026 421 S CA 1.517 59.727 58.200 0.017 0.000 0.981 421 S CB 0.153 63.352 63.200 -0.003 0.000 0.818 421 S HN 0.571 nan 8.310 nan 0.000 0.472 422 S N -0.204 115.510 115.700 0.023 0.000 2.512 422 S HA 0.373 4.875 4.470 0.053 0.000 0.216 422 S C 0.081 174.691 174.600 0.017 0.000 1.006 422 S CA -0.476 57.732 58.200 0.014 0.000 0.915 422 S CB -0.126 63.079 63.200 0.009 0.000 0.824 422 S HN 0.354 nan 8.310 nan 0.000 0.497 423 L N 3.057 124.296 121.223 0.028 0.000 2.453 423 L HA 0.281 4.653 4.340 0.053 0.000 0.272 423 L C 0.100 176.983 176.870 0.022 0.000 1.182 423 L CA 0.182 55.035 54.840 0.023 0.000 0.858 423 L CB 0.379 42.453 42.059 0.024 0.000 1.120 423 L HN 0.113 nan 8.230 nan 0.000 0.474 424 D N 2.014 122.422 120.400 0.014 0.000 2.362 424 D HA -0.027 4.645 4.640 0.053 0.000 0.242 424 D C 1.227 177.536 176.300 0.015 0.000 1.132 424 D CA 0.171 54.178 54.000 0.012 0.000 0.907 424 D CB 1.042 41.848 40.800 0.010 0.000 1.195 424 D HN 0.756 nan 8.370 nan 0.000 0.429 425 c N 2.478 121.084 118.600 0.010 0.000 2.385 425 c HA -0.165 4.437 4.570 0.053 0.000 0.275 425 c C 2.519 176.619 174.090 0.016 0.000 1.207 425 c CA 1.012 57.346 56.329 0.009 0.000 1.760 425 c CB -0.971 41.534 42.510 -0.009 0.000 2.051 425 c HN 0.592 nan 8.230 nan 0.000 0.467 426 V N 1.185 121.111 119.914 0.020 0.000 2.828 426 V HA -0.144 4.008 4.120 0.053 0.000 0.260 426 V C 1.895 178.009 176.094 0.033 0.000 1.101 426 V CA 2.066 64.385 62.300 0.031 0.000 1.123 426 V CB -0.583 31.261 31.823 0.036 0.000 0.704 426 V HN 0.676 nan 8.190 nan 0.000 0.493 427 L N -1.476 119.761 121.223 0.023 0.000 2.858 427 L HA 0.295 4.667 4.340 0.053 0.000 0.251 427 L C 1.199 178.070 176.870 0.001 0.000 1.149 427 L CA -0.118 54.731 54.840 0.015 0.000 0.955 427 L CB 0.038 42.103 42.059 0.010 0.000 1.289 427 L HN 0.093 nan 8.230 nan 0.000 0.542 428 R N 2.600 123.107 120.500 0.011 0.000 2.438 428 R HA 0.285 4.656 4.340 0.053 0.000 0.287 428 R C -2.429 173.875 176.300 0.006 0.000 1.077 428 R CA -1.422 54.682 56.100 0.007 0.000 1.034 428 R CB 0.797 31.141 30.300 0.073 0.000 0.993 428 R HN -0.156 nan 8.270 nan 0.000 0.459 429 P HA 0.065 nan 4.420 nan 0.000 0.275 429 P C -0.775 176.566 177.300 0.068 0.000 1.228 429 P CA -0.224 62.863 63.100 -0.022 0.000 0.786 429 P CB 0.983 32.608 31.700 -0.126 0.000 0.927 430 T N -1.423 113.174 114.554 0.073 0.000 2.913 430 T HA 0.220 4.602 4.350 0.053 0.000 0.297 430 T C 0.711 175.441 174.700 0.050 0.000 1.029 430 T CA -0.346 61.800 62.100 0.076 0.000 1.104 430 T CB 0.872 69.802 68.868 0.105 0.000 0.964 430 T HN 0.366 nan 8.240 nan 0.000 0.532 431 E N 1.063 121.282 120.200 0.032 0.000 2.389 431 E HA 0.411 4.793 4.350 0.053 0.000 0.199 431 E C 1.081 177.649 176.600 -0.053 0.000 0.978 431 E CA 0.036 56.432 56.400 -0.006 0.000 0.912 431 E CB 0.235 29.920 29.700 -0.024 0.000 0.907 431 E HN 1.112 nan 8.360 nan 0.000 0.494 432 G N 0.922 109.704 108.800 -0.030 0.000 2.663 432 G HA2 -0.188 3.804 3.960 0.053 0.000 0.686 432 G HA3 -0.188 3.804 3.960 0.053 0.000 0.686 432 G C -0.929 173.954 174.900 -0.029 0.000 1.288 432 G CA -0.477 44.578 45.100 -0.076 0.000 0.836 432 G HN 0.211 nan 8.290 nan 0.000 0.584 433 Y N -1.900 118.326 120.300 -0.125 0.000 2.587 433 Y HA 0.835 5.414 4.550 0.049 0.000 0.337 433 Y C 0.269 176.069 175.900 -0.167 0.000 1.065 433 Y CA -1.862 56.147 58.100 -0.151 0.000 1.126 433 Y CB 1.412 39.779 38.460 -0.154 0.000 1.279 433 Y HN 0.530 nan 8.280 nan 0.000 0.489 434 L N 3.161 124.374 121.223 -0.016 0.000 2.261 434 L HA 0.593 4.965 4.340 0.053 0.000 0.289 434 L C 0.127 177.026 176.870 0.047 0.000 1.059 434 L CA -0.976 53.795 54.840 -0.115 0.000 0.816 434 L CB 1.014 42.983 42.059 -0.151 0.000 1.191 434 L HN 0.913 nan 8.230 nan 0.000 0.431 435 A N 4.678 127.514 122.820 0.026 0.000 2.409 435 A HA 0.551 4.903 4.320 0.053 0.000 0.267 435 A C -0.019 177.667 177.584 0.170 0.000 1.127 435 A CA -0.325 51.795 52.037 0.137 0.000 0.795 435 A CB 0.482 19.532 19.000 0.084 0.000 1.061 435 A HN 0.587 nan 8.150 nan 0.000 0.502 436 V N -0.821 119.216 119.914 0.205 0.000 3.141 436 V HA 0.966 5.118 4.120 0.053 0.000 0.312 436 V C -0.056 176.187 176.094 0.248 0.000 1.157 436 V CA -0.546 61.874 62.300 0.200 0.000 1.041 436 V CB 1.606 33.521 31.823 0.153 0.000 1.071 436 V HN 1.637 nan 8.190 nan 0.000 0.441 437 A N 1.676 124.628 122.820 0.221 0.000 2.304 437 A HA 0.861 5.212 4.320 0.053 0.000 0.314 437 A C -0.644 176.986 177.584 0.077 0.000 1.187 437 A CA -0.595 51.525 52.037 0.138 0.000 0.810 437 A CB 1.145 20.339 19.000 0.324 0.000 1.183 437 A HN 1.398 nan 8.150 nan 0.000 0.487 438 V N 2.793 122.716 119.914 0.015 0.000 2.581 438 V HA 0.766 4.917 4.120 0.053 0.000 0.303 438 V C 0.235 176.379 176.094 0.084 0.000 1.041 438 V CA -0.478 61.888 62.300 0.109 0.000 0.907 438 V CB 1.247 33.198 31.823 0.213 0.000 0.994 438 V HN 1.159 nan 8.190 nan 0.000 0.442 439 V N 0.271 120.273 119.914 0.148 0.000 3.182 439 V HA 0.723 4.874 4.120 0.053 0.000 0.308 439 V C -0.788 175.382 176.094 0.127 0.000 1.240 439 V CA -1.206 61.151 62.300 0.095 0.000 1.063 439 V CB 2.270 34.121 31.823 0.046 0.000 1.076 439 V HN 0.654 nan 8.190 nan 0.000 0.446 440 K N 1.354 121.754 120.400 -0.000 0.000 2.249 440 K HA 0.314 4.666 4.320 0.053 0.000 0.280 440 K C 0.836 177.369 176.600 -0.112 0.000 1.033 440 K CA -0.329 55.865 56.287 -0.156 0.000 0.946 440 K CB 1.539 33.917 32.500 -0.203 0.000 1.005 440 K HN 0.834 nan 8.250 nan 0.000 0.469 441 K N 2.196 122.503 120.400 -0.155 0.000 2.063 441 K HA -0.178 4.174 4.320 0.053 0.000 0.208 441 K C 1.501 178.055 176.600 -0.077 0.000 1.048 441 K CA 1.686 57.922 56.287 -0.084 0.000 0.928 441 K CB 0.028 32.475 32.500 -0.089 0.000 0.713 441 K HN 0.638 nan 8.250 nan 0.000 0.442 442 A N 1.361 124.115 122.820 -0.109 0.000 2.125 442 A HA -0.125 4.227 4.320 0.053 0.000 0.219 442 A C 1.222 178.771 177.584 -0.060 0.000 1.156 442 A CA 0.894 52.882 52.037 -0.082 0.000 0.671 442 A CB -0.377 18.566 19.000 -0.096 0.000 0.794 442 A HN 0.303 nan 8.150 nan 0.000 0.459 443 N N 1.665 120.329 118.700 -0.059 0.000 3.178 443 N HA 0.096 4.868 4.740 0.053 0.000 0.300 443 N C -0.757 174.741 175.510 -0.020 0.000 1.242 443 N CA 0.047 53.075 53.050 -0.038 0.000 1.192 443 N CB -0.446 38.019 38.487 -0.036 0.000 1.463 443 N HN 0.523 nan 8.380 nan 0.000 0.539 444 E N -0.663 119.525 120.200 -0.019 0.000 2.398 444 E HA 0.293 4.675 4.350 0.053 0.000 0.263 444 E C 1.056 177.656 176.600 0.000 0.000 1.046 444 E CA 0.418 56.813 56.400 -0.008 0.000 0.908 444 E CB 0.442 30.135 29.700 -0.011 0.000 0.963 444 E HN 0.492 nan 8.360 nan 0.000 0.431 445 G N 1.828 110.634 108.800 0.010 0.000 2.159 445 G HA2 -0.273 3.719 3.960 0.053 0.000 0.256 445 G HA3 -0.273 3.719 3.960 0.053 0.000 0.256 445 G C -0.208 174.704 174.900 0.021 0.000 0.977 445 G CA 0.094 45.203 45.100 0.014 0.000 0.652 445 G HN 0.351 nan 8.290 nan 0.000 0.531 446 L N 2.534 123.772 121.223 0.025 0.000 2.265 446 L HA 0.780 5.152 4.340 0.053 0.000 0.288 446 L C 0.709 177.619 176.870 0.067 0.000 1.058 446 L CA 0.488 55.350 54.840 0.036 0.000 0.809 446 L CB 0.988 43.065 42.059 0.029 0.000 1.179 446 L HN 0.616 nan 8.230 nan 0.000 0.429 447 T N 0.905 115.510 114.554 0.084 0.000 2.831 447 T HA 0.182 4.564 4.350 0.053 0.000 0.287 447 T C 0.702 175.519 174.700 0.194 0.000 1.070 447 T CA -0.560 61.626 62.100 0.143 0.000 1.010 447 T CB 0.322 69.270 68.868 0.135 0.000 1.264 447 T HN 0.695 nan 8.240 nan 0.000 0.532 448 W N 1.223 122.579 121.300 0.093 0.000 2.331 448 W HA -0.143 4.541 4.660 0.040 0.000 0.291 448 W C 0.716 177.310 176.519 0.124 0.000 1.214 448 W CA 1.577 58.996 57.345 0.125 0.000 1.228 448 W CB -0.307 29.212 29.460 0.098 0.000 1.135 448 W HN 0.641 nan 8.180 nan 0.000 0.537 449 N N 0.140 118.918 118.700 0.130 0.000 2.461 449 N HA -0.079 4.693 4.740 0.053 0.000 0.188 449 N C 0.848 176.347 175.510 -0.017 0.000 1.134 449 N CA 1.283 54.357 53.050 0.040 0.000 0.878 449 N CB 0.053 38.602 38.487 0.103 0.000 0.972 449 N HN 0.103 nan 8.380 nan 0.000 0.456 450 S N -0.916 114.770 115.700 -0.022 0.000 2.809 450 S HA 0.317 4.819 4.470 0.053 0.000 0.248 450 S C 1.120 175.681 174.600 -0.064 0.000 1.071 450 S CA -0.479 57.696 58.200 -0.042 0.000 1.059 450 S CB -0.406 62.787 63.200 -0.012 0.000 0.923 450 S HN 0.045 nan 8.310 nan 0.000 0.516 451 L N 0.624 121.794 121.223 -0.088 0.000 2.240 451 L HA 0.231 4.603 4.340 0.053 0.000 0.211 451 L C 1.392 178.070 176.870 -0.320 0.000 1.106 451 L CA 0.438 55.257 54.840 -0.035 0.000 0.793 451 L CB -0.179 41.936 42.059 0.094 0.000 0.927 451 L HN 0.328 nan 8.230 nan 0.000 0.446 452 K N 0.909 120.941 120.400 -0.614 0.000 2.524 452 K HA -0.142 4.210 4.320 0.053 0.000 0.279 452 K C 0.182 176.434 176.600 -0.580 0.000 0.993 452 K CA 0.515 56.127 56.287 -1.125 0.000 1.030 452 K CB 0.312 32.336 32.500 -0.793 0.000 0.891 452 K HN 0.104 nan 8.250 nan 0.000 0.488 453 D N 0.708 120.778 120.400 -0.549 0.000 3.059 453 D HA -0.178 4.494 4.640 0.053 0.000 0.213 453 D C -0.374 175.883 176.300 -0.071 0.000 1.144 453 D CA 1.209 55.075 54.000 -0.224 0.000 0.975 453 D CB -0.362 40.336 40.800 -0.171 0.000 1.125 453 D HN 0.490 nan 8.370 nan 0.000 0.412 454 K N 0.629 121.025 120.400 -0.006 0.000 2.179 454 K HA 0.430 4.782 4.320 0.053 0.000 0.238 454 K C 0.852 177.591 176.600 0.233 0.000 1.033 454 K CA -0.285 56.070 56.287 0.114 0.000 0.926 454 K CB 0.864 33.444 32.500 0.133 0.000 1.151 454 K HN -0.008 nan 8.250 nan 0.000 0.492 455 K N 0.905 121.380 120.400 0.125 0.000 2.185 455 K HA 0.259 4.611 4.320 0.053 0.000 0.269 455 K C -0.264 176.299 176.600 -0.062 0.000 0.987 455 K CA -0.378 55.947 56.287 0.064 0.000 0.865 455 K CB 1.370 33.873 32.500 0.005 0.000 1.090 455 K HN 0.685 nan 8.250 nan 0.000 0.450 456 S N 0.609 116.214 115.700 -0.159 0.000 2.566 456 S HA 0.575 5.077 4.470 0.053 0.000 0.298 456 S C -0.596 173.887 174.600 -0.196 0.000 1.083 456 S CA -0.875 57.090 58.200 -0.391 0.000 0.978 456 S CB 1.123 63.694 63.200 -1.047 0.000 1.073 456 S HN 0.597 nan 8.310 nan 0.000 0.491 457 c N 3.144 121.555 118.600 -0.315 0.000 2.340 457 c HA 0.673 5.275 4.570 0.053 0.000 0.323 457 c C -0.400 173.584 174.090 -0.177 0.000 1.260 457 c CA -0.590 55.646 56.329 -0.156 0.000 1.464 457 c CB -0.266 42.127 42.510 -0.195 0.000 2.156 457 c HN 0.909 nan 8.230 nan 0.000 0.476 458 H N 1.223 120.384 119.070 0.153 0.000 2.572 458 H HA 0.252 4.842 4.556 0.058 0.000 0.359 458 H C 0.944 176.348 175.328 0.127 0.000 1.134 458 H CA -0.034 56.160 56.048 0.243 0.000 1.187 458 H CB 2.122 32.094 29.762 0.351 0.000 1.597 458 H HN 0.732 nan 8.280 nan 0.000 0.524 459 T N 0.552 115.210 114.554 0.173 0.000 2.635 459 T HA 0.043 4.425 4.350 0.053 0.000 0.267 459 T C 0.862 175.498 174.700 -0.108 0.000 1.040 459 T CA 0.968 63.021 62.100 -0.078 0.000 1.156 459 T CB 0.129 68.853 68.868 -0.241 0.000 0.863 459 T HN 0.730 nan 8.240 nan 0.000 0.430 460 A N -0.562 122.276 122.820 0.031 0.000 2.569 460 A HA 0.555 4.907 4.320 0.053 0.000 0.292 460 A C -0.717 176.804 177.584 -0.106 0.000 1.032 460 A CA -0.784 51.280 52.037 0.045 0.000 0.669 460 A CB 0.701 19.811 19.000 0.184 0.000 1.290 460 A HN 0.338 nan 8.150 nan 0.000 0.422 461 V N 1.993 121.677 119.914 -0.383 0.000 2.788 461 V HA 0.282 4.434 4.120 0.053 0.000 0.307 461 V C 0.942 176.694 176.094 -0.570 0.000 1.069 461 V CA 2.010 63.712 62.300 -0.996 0.000 1.173 461 V CB 0.595 31.810 31.823 -1.014 0.000 0.925 461 V HN 1.120 nan 8.190 nan 0.000 0.492 462 D N 0.802 120.822 120.400 -0.634 0.000 2.748 462 D HA -0.148 4.524 4.640 0.053 0.000 0.189 462 D C 0.611 176.764 176.300 -0.245 0.000 0.982 462 D CA 1.292 55.151 54.000 -0.236 0.000 1.017 462 D CB -0.519 40.180 40.800 -0.168 0.000 1.076 462 D HN 0.699 nan 8.370 nan 0.000 0.446 463 R N 0.183 120.562 120.500 -0.202 0.000 2.528 463 R HA 0.469 4.841 4.340 0.053 0.000 0.271 463 R C 1.532 177.876 176.300 0.074 0.000 1.056 463 R CA 0.182 56.160 56.100 -0.203 0.000 1.117 463 R CB 0.575 30.759 30.300 -0.194 0.000 1.085 463 R HN -0.033 nan 8.270 nan 0.000 0.530 464 T N 1.273 115.902 114.554 0.125 0.000 2.545 464 T HA -0.213 4.169 4.350 0.053 0.000 0.261 464 T C 1.772 176.581 174.700 0.181 0.000 1.097 464 T CA 1.883 64.099 62.100 0.193 0.000 1.189 464 T CB -0.251 68.687 68.868 0.117 0.000 0.863 464 T HN 0.744 nan 8.240 nan 0.000 0.405 465 A N 0.918 123.899 122.820 0.270 0.000 1.968 465 A HA 0.259 4.611 4.320 0.053 0.000 0.217 465 A C 2.482 180.234 177.584 0.281 0.000 1.169 465 A CA 1.557 53.766 52.037 0.286 0.000 0.638 465 A CB -1.000 18.272 19.000 0.453 0.000 0.812 465 A HN 0.540 nan 8.150 nan 0.000 0.446 466 G N -3.007 105.956 108.800 0.272 0.000 2.623 466 G HA2 0.038 4.029 3.960 0.053 0.000 0.214 466 G HA3 0.038 4.029 3.960 0.053 0.000 0.214 466 G C 1.121 176.282 174.900 0.435 0.000 1.138 466 G CA 0.847 46.147 45.100 0.333 0.000 0.794 466 G HN 0.614 nan 8.290 nan 0.000 0.535 467 W N -0.547 120.782 121.300 0.048 0.000 5.276 467 W HA 0.051 4.745 4.660 0.056 0.000 0.176 467 W C 1.309 177.763 176.519 -0.110 0.000 1.298 467 W CA 0.145 57.465 57.345 -0.043 0.000 2.054 467 W CB -0.313 29.090 29.460 -0.095 0.000 0.717 467 W HN 0.032 nan 8.180 nan 0.000 1.057 468 N N 1.782 120.553 118.700 0.120 0.000 2.069 468 N HA -0.185 4.587 4.740 0.053 0.000 0.191 468 N C 1.539 177.009 175.510 -0.068 0.000 1.031 468 N CA 2.326 55.384 53.050 0.013 0.000 0.852 468 N CB -0.743 37.832 38.487 0.146 0.000 1.018 468 N HN 0.096 nan 8.380 nan 0.000 0.423 469 I N 1.360 121.931 120.570 0.001 0.000 2.133 469 I HA -0.130 4.071 4.170 0.053 0.000 0.238 469 I C -0.632 175.421 176.117 -0.107 0.000 1.074 469 I CA 1.223 62.509 61.300 -0.023 0.000 1.342 469 I CB -2.478 35.526 38.000 0.007 0.000 1.053 469 I HN 0.044 nan 8.210 nan 0.000 0.404 470 P HA -0.151 nan 4.420 nan 0.000 0.213 470 P C 1.991 179.070 177.300 -0.368 0.000 1.170 470 P CA 1.575 64.466 63.100 -0.349 0.000 0.902 470 P CB -0.182 30.926 31.700 -0.987 0.000 0.789 471 M N -1.172 118.061 119.600 -0.612 0.000 2.296 471 M HA 0.014 4.526 4.480 0.053 0.000 0.265 471 M C 2.233 178.276 176.300 -0.428 0.000 1.064 471 M CA 1.603 56.479 55.300 -0.707 0.000 1.109 471 M CB -2.260 29.515 32.600 -1.376 0.000 1.396 471 M HN -0.009 nan 8.290 nan 0.000 0.430 472 G N 0.319 108.932 108.800 -0.312 0.000 2.433 472 G HA2 -0.149 3.843 3.960 0.053 0.000 0.216 472 G HA3 -0.149 3.843 3.960 0.053 0.000 0.216 472 G C 1.688 176.524 174.900 -0.106 0.000 1.186 472 G CA 0.408 45.404 45.100 -0.172 0.000 0.779 472 G HN 0.410 nan 8.290 nan 0.000 0.543 473 L N 0.307 121.495 121.223 -0.059 0.000 2.083 473 L HA -0.082 4.290 4.340 0.053 0.000 0.209 473 L C 2.776 179.679 176.870 0.056 0.000 1.083 473 L CA 0.388 55.260 54.840 0.053 0.000 0.752 473 L CB -0.332 41.832 42.059 0.174 0.000 0.899 473 L HN 0.129 nan 8.230 nan 0.000 0.433 474 I N -0.833 119.673 120.570 -0.108 0.000 2.163 474 I HA -0.201 4.001 4.170 0.053 0.000 0.240 474 I C 2.582 178.540 176.117 -0.265 0.000 1.081 474 I CA 1.192 62.275 61.300 -0.361 0.000 1.353 474 I CB -1.042 36.475 38.000 -0.806 0.000 1.054 474 I HN -0.000 nan 8.210 nan 0.000 0.407 475 V N 1.310 121.108 119.914 -0.193 0.000 2.287 475 V HA -0.323 3.828 4.120 0.053 0.000 0.248 475 V C 2.353 178.415 176.094 -0.054 0.000 1.053 475 V CA 1.938 64.186 62.300 -0.088 0.000 1.027 475 V CB -0.843 30.963 31.823 -0.029 0.000 0.646 475 V HN 0.477 nan 8.190 nan 0.000 0.447 476 N N -0.431 118.242 118.700 -0.044 0.000 2.037 476 N HA -0.294 4.478 4.740 0.053 0.000 0.196 476 N C 1.942 177.451 175.510 -0.003 0.000 1.034 476 N CA 2.163 55.203 53.050 -0.016 0.000 0.861 476 N CB -0.112 38.373 38.487 -0.004 0.000 1.039 476 N HN 0.612 nan 8.380 nan 0.000 0.427 477 Q N -0.684 119.118 119.800 0.003 0.000 2.123 477 Q HA -0.060 4.311 4.340 0.053 0.000 0.199 477 Q C 2.060 178.064 176.000 0.007 0.000 0.966 477 Q CA 1.600 57.419 55.803 0.026 0.000 0.845 477 Q CB 0.035 28.821 28.738 0.081 0.000 0.907 477 Q HN 0.533 nan 8.270 nan 0.000 0.439 478 T N -3.508 111.030 114.554 -0.026 0.000 3.088 478 T HA 0.144 4.526 4.350 0.053 0.000 0.259 478 T C 1.520 176.222 174.700 0.002 0.000 1.122 478 T CA 0.560 62.660 62.100 -0.000 0.000 1.095 478 T CB 0.132 69.002 68.868 0.004 0.000 0.930 478 T HN 0.437 nan 8.240 nan 0.000 0.508 479 G N 0.675 109.472 108.800 -0.005 0.000 2.168 479 G HA2 -0.252 3.739 3.960 0.053 0.000 0.263 479 G HA3 -0.252 3.739 3.960 0.053 0.000 0.263 479 G C 0.154 175.053 174.900 -0.001 0.000 0.977 479 G CA 0.513 45.613 45.100 -0.000 0.000 0.659 479 G HN 1.110 nan 8.290 nan 0.000 0.533 480 S N -2.259 113.439 115.700 -0.003 0.000 2.599 480 S HA 0.568 5.069 4.470 0.053 0.000 0.294 480 S C 1.068 175.669 174.600 0.001 0.000 1.094 480 S CA 0.169 58.367 58.200 -0.003 0.000 0.931 480 S CB 1.599 64.798 63.200 -0.002 0.000 1.093 480 S HN 0.604 nan 8.310 nan 0.000 0.488 481 c N 2.467 121.059 118.600 -0.013 0.000 2.697 481 c HA 0.468 5.070 4.570 0.053 0.000 0.267 481 c C 1.837 175.833 174.090 -0.157 0.000 1.278 481 c CA 0.279 56.597 56.329 -0.017 0.000 1.708 481 c CB -1.479 41.019 42.510 -0.020 0.000 1.860 481 c HN 0.855 nan 8.230 nan 0.000 0.589 482 A N 1.056 123.801 122.820 -0.126 0.000 2.810 482 A HA 0.228 4.580 4.320 0.053 0.000 0.247 482 A C 1.133 178.642 177.584 -0.126 0.000 1.576 482 A CA -0.217 51.712 52.037 -0.180 0.000 1.294 482 A CB -1.248 17.705 19.000 -0.078 0.000 0.976 482 A HN 0.754 nan 8.150 nan 0.000 0.631 483 F N 0.121 120.081 119.950 0.015 0.000 2.408 483 F HA -0.170 4.389 4.527 0.054 0.000 0.300 483 F C 1.586 177.453 175.800 0.111 0.000 1.090 483 F CA 0.846 58.841 58.000 -0.009 0.000 1.427 483 F CB -0.316 38.617 39.000 -0.112 0.000 1.070 483 F HN 0.475 nan 8.300 nan 0.000 0.549 484 D N 0.731 121.085 120.400 -0.075 0.000 2.347 484 D HA -0.140 4.531 4.640 0.053 0.000 0.215 484 D C 0.946 177.330 176.300 0.140 0.000 0.976 484 D CA 0.756 54.830 54.000 0.122 0.000 0.884 484 D CB -0.431 40.314 40.800 -0.092 0.000 0.915 484 D HN 0.581 nan 8.370 nan 0.000 0.526 485 E N -1.174 119.082 120.200 0.093 0.000 2.624 485 E HA 0.126 4.508 4.350 0.053 0.000 0.210 485 E C 0.484 177.138 176.600 0.091 0.000 0.997 485 E CA -0.440 56.007 56.400 0.077 0.000 0.999 485 E CB 0.200 29.910 29.700 0.018 0.000 1.040 485 E HN 0.145 nan 8.360 nan 0.000 0.469 486 F N 0.326 120.259 119.950 -0.028 0.000 2.147 486 F HA 0.154 4.709 4.527 0.047 0.000 0.291 486 F C 0.378 176.025 175.800 -0.254 0.000 1.093 486 F CA 0.580 58.465 58.000 -0.192 0.000 1.263 486 F CB 0.346 39.158 39.000 -0.314 0.000 1.036 486 F HN -0.191 nan 8.300 nan 0.000 0.481 487 F N 0.831 120.891 119.950 0.183 0.000 2.375 487 F HA 0.195 4.749 4.527 0.046 0.000 0.333 487 F C 1.863 177.686 175.800 0.037 0.000 1.104 487 F CA 0.103 58.148 58.000 0.075 0.000 1.149 487 F CB 0.959 40.116 39.000 0.262 0.000 1.190 487 F HN -0.004 nan 8.300 nan 0.000 0.533 488 S N 0.823 116.625 115.700 0.170 0.000 2.368 488 S HA -0.018 4.484 4.470 0.053 0.000 0.224 488 S C 0.268 174.949 174.600 0.135 0.000 1.029 488 S CA 0.683 58.942 58.200 0.100 0.000 0.988 488 S CB -0.197 63.032 63.200 0.048 0.000 0.838 488 S HN 0.735 nan 8.310 nan 0.000 0.462 489 Q N -0.598 119.304 119.800 0.169 0.000 2.462 489 Q HA 0.729 5.101 4.340 0.053 0.000 0.285 489 Q C -1.627 174.474 176.000 0.169 0.000 1.035 489 Q CA -0.657 55.234 55.803 0.147 0.000 0.799 489 Q CB 2.546 31.338 28.738 0.090 0.000 1.452 489 Q HN 0.301 nan 8.270 nan 0.000 0.404 490 S N -0.067 115.732 115.700 0.164 0.000 2.625 490 S HA 0.519 5.021 4.470 0.053 0.000 0.271 490 S C -1.662 173.033 174.600 0.157 0.000 1.161 490 S CA -0.634 57.672 58.200 0.177 0.000 0.820 490 S CB 1.774 65.141 63.200 0.279 0.000 1.137 490 S HN 0.709 nan 8.310 nan 0.000 0.470 491 c N 2.377 121.085 118.600 0.180 0.000 2.291 491 c HA 0.829 5.431 4.570 0.053 0.000 0.322 491 c C -0.026 174.213 174.090 0.247 0.000 1.205 491 c CA -0.216 56.221 56.329 0.181 0.000 1.495 491 c CB -1.257 41.347 42.510 0.158 0.000 2.127 491 c HN 0.883 nan 8.230 nan 0.000 0.452 492 A N 7.921 130.845 122.820 0.174 0.000 2.842 492 A HA 0.631 4.983 4.320 0.053 0.000 0.339 492 A C -2.772 174.827 177.584 0.025 0.000 1.177 492 A CA -1.128 50.964 52.037 0.091 0.000 0.797 492 A CB 0.154 19.122 19.000 -0.052 0.000 1.094 492 A HN 0.698 nan 8.150 nan 0.000 0.474 493 P HA 0.237 nan 4.420 nan 0.000 0.262 493 P C 1.205 178.528 177.300 0.038 0.000 1.182 493 P CA 2.212 65.386 63.100 0.123 0.000 0.761 493 P CB 0.751 32.628 31.700 0.294 0.000 0.795 494 G N 1.419 110.225 108.800 0.010 0.000 2.218 494 G HA2 -0.079 3.913 3.960 0.053 0.000 0.216 494 G HA3 -0.079 3.913 3.960 0.053 0.000 0.216 494 G C 0.403 175.261 174.900 -0.071 0.000 0.994 494 G CA 0.030 45.111 45.100 -0.030 0.000 0.637 494 G HN 0.827 nan 8.290 nan 0.000 0.505 495 A N -0.013 122.761 122.820 -0.076 0.000 2.240 495 A HA 0.616 4.967 4.320 0.053 0.000 0.292 495 A C 0.239 177.825 177.584 0.004 0.000 1.121 495 A CA 0.498 52.505 52.037 -0.050 0.000 0.851 495 A CB 0.283 19.258 19.000 -0.041 0.000 1.167 495 A HN 0.473 nan 8.150 nan 0.000 0.503 496 D N -0.191 120.225 120.400 0.027 0.000 2.382 496 D HA 0.195 4.867 4.640 0.053 0.000 0.259 496 D C -1.684 174.639 176.300 0.038 0.000 1.224 496 D CA -1.559 52.460 54.000 0.032 0.000 0.894 496 D CB 0.819 41.641 40.800 0.037 0.000 1.127 496 D HN 0.035 nan 8.370 nan 0.000 0.487 497 P HA -0.163 nan 4.420 nan 0.000 0.218 497 P C 0.682 178.006 177.300 0.040 0.000 1.146 497 P CA 1.519 64.641 63.100 0.036 0.000 0.813 497 P CB -0.009 31.707 31.700 0.026 0.000 0.778 498 K N -1.051 119.371 120.400 0.036 0.000 2.404 498 K HA 0.156 4.508 4.320 0.053 0.000 0.194 498 K C 0.677 177.303 176.600 0.043 0.000 1.023 498 K CA -0.112 56.196 56.287 0.036 0.000 1.094 498 K CB -0.044 32.472 32.500 0.028 0.000 0.841 498 K HN 0.084 nan 8.250 nan 0.000 0.523 499 S N 0.982 116.713 115.700 0.052 0.000 2.693 499 S HA 0.181 4.683 4.470 0.053 0.000 0.276 499 S C 1.176 175.824 174.600 0.080 0.000 1.192 499 S CA -0.959 57.279 58.200 0.064 0.000 0.994 499 S CB 1.514 64.758 63.200 0.073 0.000 1.012 499 S HN 0.428 nan 8.310 nan 0.000 0.550 500 R N 0.201 120.756 120.500 0.093 0.000 2.148 500 R HA 0.029 4.401 4.340 0.053 0.000 0.227 500 R C 1.684 178.070 176.300 0.144 0.000 1.103 500 R CA 1.159 57.326 56.100 0.110 0.000 0.983 500 R CB -1.080 29.288 30.300 0.113 0.000 0.874 500 R HN 0.656 nan 8.270 nan 0.000 0.451 501 L N 0.379 121.700 121.223 0.164 0.000 2.353 501 L HA -0.103 4.269 4.340 0.053 0.000 0.220 501 L C 1.517 178.471 176.870 0.140 0.000 1.133 501 L CA 0.586 55.537 54.840 0.186 0.000 0.798 501 L CB -0.059 42.124 42.059 0.207 0.000 0.922 501 L HN 0.346 nan 8.230 nan 0.000 0.445 502 c N -1.433 117.234 118.600 0.112 0.000 3.183 502 c HA 0.327 4.929 4.570 0.053 0.000 0.285 502 c C 2.666 176.816 174.090 0.099 0.000 1.313 502 c CA -0.155 56.234 56.329 0.099 0.000 1.711 502 c CB -0.343 42.212 42.510 0.075 0.000 2.135 502 c HN 0.531 nan 8.230 nan 0.000 0.651 503 A N 0.724 123.602 122.820 0.097 0.000 1.978 503 A HA -0.104 4.248 4.320 0.053 0.000 0.220 503 A C 1.655 179.291 177.584 0.086 0.000 1.170 503 A CA 1.675 53.762 52.037 0.083 0.000 0.636 503 A CB -0.264 18.782 19.000 0.076 0.000 0.810 503 A HN 0.445 nan 8.150 nan 0.000 0.448 504 L N -0.661 120.618 121.223 0.094 0.000 2.567 504 L HA 0.146 4.517 4.340 0.053 0.000 0.225 504 L C 0.720 177.699 176.870 0.181 0.000 1.119 504 L CA -0.281 54.610 54.840 0.085 0.000 0.871 504 L CB -1.079 40.987 42.059 0.011 0.000 1.036 504 L HN 0.317 nan 8.230 nan 0.000 0.459 505 c N -0.216 118.502 118.600 0.197 0.000 2.676 505 c HA 0.373 4.975 4.570 0.053 0.000 0.416 505 c C 1.826 176.031 174.090 0.192 0.000 1.299 505 c CA 0.153 56.640 56.329 0.264 0.000 2.048 505 c CB 0.542 43.155 42.510 0.171 0.000 2.713 505 c HN 0.569 nan 8.230 nan 0.000 0.624 506 A N 1.837 124.715 122.820 0.097 0.000 2.259 506 A HA 0.570 4.922 4.320 0.053 0.000 0.213 506 A C 1.168 178.712 177.584 -0.067 0.000 1.209 506 A CA 0.999 53.018 52.037 -0.031 0.000 0.910 506 A CB -0.718 18.152 19.000 -0.218 0.000 0.946 506 A HN 2.055 nan 8.150 nan 0.000 0.497 507 G N 0.805 109.568 108.800 -0.062 0.000 2.645 507 G HA2 -0.116 3.876 3.960 0.053 0.000 0.239 507 G HA3 -0.116 3.876 3.960 0.053 0.000 0.239 507 G C -0.334 174.518 174.900 -0.080 0.000 1.331 507 G CA 0.157 45.227 45.100 -0.050 0.000 0.890 507 G HN 1.008 nan 8.290 nan 0.000 0.572 508 D N -0.214 120.154 120.400 -0.054 0.000 2.511 508 D HA 0.377 5.049 4.640 0.053 0.000 0.276 508 D C 1.708 177.982 176.300 -0.043 0.000 1.220 508 D CA 0.409 54.379 54.000 -0.050 0.000 1.077 508 D CB -0.017 40.763 40.800 -0.032 0.000 1.126 508 D HN 0.678 nan 8.370 nan 0.000 0.583 509 D N -0.476 119.906 120.400 -0.030 0.000 2.191 509 D HA -0.338 4.334 4.640 0.053 0.000 0.190 509 D C 1.184 177.475 176.300 -0.015 0.000 1.007 509 D CA 1.545 55.534 54.000 -0.018 0.000 0.865 509 D CB -0.310 40.486 40.800 -0.007 0.000 0.929 509 D HN 0.528 nan 8.370 nan 0.000 0.447 510 Q N -0.182 119.610 119.800 -0.013 0.000 2.403 510 Q HA 0.196 4.568 4.340 0.053 0.000 0.203 510 Q C 1.240 177.234 176.000 -0.010 0.000 0.932 510 Q CA 0.529 56.327 55.803 -0.009 0.000 0.945 510 Q CB 0.723 29.457 28.738 -0.007 0.000 1.045 510 Q HN 0.645 nan 8.270 nan 0.000 0.511 511 G N 1.113 109.903 108.800 -0.016 0.000 2.148 511 G HA2 -0.271 3.721 3.960 0.053 0.000 0.254 511 G HA3 -0.271 3.721 3.960 0.053 0.000 0.254 511 G C 0.129 175.023 174.900 -0.010 0.000 0.981 511 G CA 0.075 45.167 45.100 -0.014 0.000 0.670 511 G HN 0.241 nan 8.290 nan 0.000 0.528 512 L N -0.467 120.748 121.223 -0.013 0.000 2.454 512 L HA 0.531 4.903 4.340 0.053 0.000 0.256 512 L C 1.002 177.863 176.870 -0.016 0.000 1.136 512 L CA -0.095 54.738 54.840 -0.011 0.000 0.804 512 L CB 0.483 42.535 42.059 -0.012 0.000 1.181 512 L HN 0.106 nan 8.230 nan 0.000 0.469 513 D N -0.164 120.228 120.400 -0.014 0.000 2.870 513 D HA -0.183 4.489 4.640 0.053 0.000 0.228 513 D C 0.077 176.371 176.300 -0.011 0.000 1.147 513 D CA 0.899 54.888 54.000 -0.018 0.000 0.757 513 D CB -0.993 39.789 40.800 -0.031 0.000 1.091 513 D HN 0.413 nan 8.370 nan 0.000 0.429 514 K N -0.484 119.916 120.400 0.000 0.000 2.511 514 K HA 0.134 4.485 4.320 0.053 0.000 0.280 514 K C 0.964 177.580 176.600 0.027 0.000 1.008 514 K CA 0.714 57.011 56.287 0.016 0.000 1.050 514 K CB 0.268 32.783 32.500 0.025 0.000 0.889 514 K HN 0.470 nan 8.250 nan 0.000 0.484 515 c N 2.429 121.058 118.600 0.047 0.000 4.400 515 c HA -0.171 4.431 4.570 0.053 0.000 0.275 515 c C 0.498 174.611 174.090 0.039 0.000 1.391 515 c CA 0.357 56.722 56.329 0.061 0.000 1.816 515 c CB -2.606 39.938 42.510 0.056 0.000 1.404 515 c HN 0.664 nan 8.230 nan 0.000 0.754 516 V N -0.461 119.458 119.914 0.008 0.000 2.637 516 V HA 0.482 4.634 4.120 0.053 0.000 0.296 516 V C -1.240 174.823 176.094 -0.053 0.000 1.046 516 V CA -0.680 61.602 62.300 -0.030 0.000 1.066 516 V CB 0.769 32.553 31.823 -0.064 0.000 0.968 516 V HN 0.370 nan 8.190 nan 0.000 0.483 517 P HA 0.255 nan 4.420 nan 0.000 0.220 517 P C -0.969 175.985 177.300 -0.576 0.000 1.806 517 P CA 0.183 63.231 63.100 -0.086 0.000 0.976 517 P CB -0.596 31.148 31.700 0.073 0.000 1.952 518 N N -1.517 116.670 118.700 -0.855 0.000 2.934 518 N HA 0.088 4.860 4.740 0.053 0.000 0.253 518 N C 0.527 175.574 175.510 -0.771 0.000 1.466 518 N CA -0.781 51.706 53.050 -0.938 0.000 0.858 518 N CB 0.052 38.304 38.487 -0.391 0.000 1.459 518 N HN -0.191 nan 8.380 nan 0.000 0.532 519 S N -0.910 114.558 115.700 -0.387 0.000 2.584 519 S HA -0.072 4.430 4.470 0.053 0.000 0.240 519 S C 0.964 175.552 174.600 -0.020 0.000 0.975 519 S CA 0.481 58.663 58.200 -0.030 0.000 0.949 519 S CB -0.482 62.775 63.200 0.094 0.000 0.761 519 S HN 0.574 nan 8.310 nan 0.000 0.536 520 K N 0.758 121.110 120.400 -0.081 0.000 2.217 520 K HA 0.012 4.364 4.320 0.053 0.000 0.202 520 K C 0.732 177.307 176.600 -0.041 0.000 1.051 520 K CA 0.856 57.114 56.287 -0.048 0.000 0.952 520 K CB -0.082 32.383 32.500 -0.058 0.000 0.736 520 K HN 0.470 nan 8.250 nan 0.000 0.453 521 E N 2.142 122.321 120.200 -0.034 0.000 2.265 521 E HA -0.050 4.332 4.350 0.053 0.000 0.272 521 E C 0.648 177.239 176.600 -0.016 0.000 1.067 521 E CA 0.278 56.673 56.400 -0.007 0.000 0.900 521 E CB 1.073 30.808 29.700 0.059 0.000 1.017 521 E HN -0.027 nan 8.360 nan 0.000 0.431 522 K N 3.643 123.942 120.400 -0.168 0.000 2.089 522 K HA -0.216 4.136 4.320 0.053 0.000 0.210 522 K C 0.267 176.689 176.600 -0.297 0.000 1.048 522 K CA 1.495 57.587 56.287 -0.326 0.000 0.926 522 K CB -0.109 32.007 32.500 -0.639 0.000 0.714 522 K HN 0.612 nan 8.250 nan 0.000 0.448 523 Y N -0.718 119.593 120.300 0.018 0.000 2.532 523 Y HA 0.108 4.692 4.550 0.056 0.000 0.283 523 Y C -0.075 175.870 175.900 0.075 0.000 1.181 523 Y CA -0.969 57.131 58.100 -0.000 0.000 1.256 523 Y CB -0.797 37.653 38.460 -0.017 0.000 1.112 523 Y HN 0.059 nan 8.280 nan 0.000 0.521 524 Y N 1.132 121.492 120.300 0.101 0.000 2.336 524 Y HA 0.466 5.050 4.550 0.057 0.000 0.331 524 Y C 1.036 176.995 175.900 0.099 0.000 1.211 524 Y CA 0.554 58.711 58.100 0.094 0.000 1.346 524 Y CB 0.280 38.776 38.460 0.061 0.000 1.271 524 Y HN 0.407 nan 8.280 nan 0.000 0.538 525 G N 3.638 111.871 108.800 -0.945 0.000 2.750 525 G HA2 -0.353 3.639 3.960 0.053 0.000 0.228 525 G HA3 -0.353 3.639 3.960 0.053 0.000 0.228 525 G C -0.114 174.646 174.900 -0.234 0.000 1.367 525 G CA 0.172 44.811 45.100 -0.768 0.000 0.871 525 G HN 0.788 nan 8.290 nan 0.000 0.560 526 Y N 0.726 120.992 120.300 -0.056 0.000 2.128 526 Y HA -0.129 4.452 4.550 0.052 0.000 0.284 526 Y C 3.420 179.378 175.900 0.096 0.000 1.154 526 Y CA 3.098 61.212 58.100 0.023 0.000 1.149 526 Y CB -1.052 37.405 38.460 -0.005 0.000 0.976 526 Y HN 0.904 nan 8.280 nan 0.000 0.505 527 T N -3.201 111.527 114.554 0.289 0.000 2.812 527 T HA -0.040 4.342 4.350 0.053 0.000 0.264 527 T C 2.348 177.173 174.700 0.210 0.000 1.042 527 T CA 1.077 63.374 62.100 0.328 0.000 1.140 527 T CB -1.105 67.981 68.868 0.363 0.000 0.870 527 T HN 0.346 nan 8.240 nan 0.000 0.445 528 G N 1.336 110.219 108.800 0.138 0.000 2.418 528 G HA2 0.053 4.044 3.960 0.053 0.000 0.217 528 G HA3 0.053 4.044 3.960 0.053 0.000 0.217 528 G C 1.932 176.897 174.900 0.107 0.000 1.158 528 G CA 0.881 46.043 45.100 0.103 0.000 0.771 528 G HN 0.749 nan 8.290 nan 0.000 0.545 529 A N 0.230 123.109 122.820 0.098 0.000 1.898 529 A HA 0.090 4.442 4.320 0.053 0.000 0.216 529 A C 2.177 179.785 177.584 0.039 0.000 1.181 529 A CA 1.511 53.582 52.037 0.057 0.000 0.620 529 A CB -0.540 18.513 19.000 0.088 0.000 0.819 529 A HN 0.354 nan 8.150 nan 0.000 0.442 530 F N 0.589 120.526 119.950 -0.022 0.000 2.186 530 F HA -0.096 4.458 4.527 0.044 0.000 0.299 530 F C 2.327 178.058 175.800 -0.116 0.000 1.090 530 F CA 1.679 59.664 58.000 -0.025 0.000 1.307 530 F CB -0.224 38.813 39.000 0.061 0.000 1.019 530 F HN 0.235 nan 8.300 nan 0.000 0.489 531 R N -0.457 119.795 120.500 -0.413 0.000 2.092 531 R HA -0.203 4.169 4.340 0.053 0.000 0.231 531 R C 2.590 178.599 176.300 -0.486 0.000 1.119 531 R CA 1.563 57.097 56.100 -0.943 0.000 0.970 531 R CB -1.201 28.200 30.300 -1.500 0.000 0.864 531 R HN 0.520 nan 8.270 nan 0.000 0.440 532 c N 0.651 119.001 118.600 -0.416 0.000 2.413 532 c HA -0.103 4.499 4.570 0.053 0.000 0.276 532 c C 2.531 176.359 174.090 -0.437 0.000 1.248 532 c CA 0.980 56.885 56.329 -0.708 0.000 1.742 532 c CB -1.065 40.976 42.510 -0.782 0.000 2.017 532 c HN 0.674 nan 8.230 nan 0.000 0.481 533 L N 1.866 122.883 121.223 -0.343 0.000 2.095 533 L HA 0.224 4.596 4.340 0.053 0.000 0.204 533 L C 2.626 179.377 176.870 -0.198 0.000 1.080 533 L CA 2.327 57.017 54.840 -0.250 0.000 0.759 533 L CB -0.855 41.087 42.059 -0.196 0.000 0.914 533 L HN 0.301 nan 8.230 nan 0.000 0.439 534 A N -0.937 121.714 122.820 -0.283 0.000 2.015 534 A HA -0.162 4.190 4.320 0.053 0.000 0.219 534 A C 2.064 179.649 177.584 0.001 0.000 1.163 534 A CA 1.645 53.647 52.037 -0.059 0.000 0.646 534 A CB -0.527 18.483 19.000 0.017 0.000 0.806 534 A HN 0.630 nan 8.150 nan 0.000 0.448 535 E N -0.660 119.498 120.200 -0.070 0.000 2.479 535 E HA 0.031 4.413 4.350 0.053 0.000 0.193 535 E C -0.536 176.030 176.600 -0.056 0.000 1.049 535 E CA 0.103 56.488 56.400 -0.025 0.000 0.870 535 E CB 0.203 29.896 29.700 -0.010 0.000 0.944 535 E HN 0.415 nan 8.360 nan 0.000 0.492 536 D N -0.587 119.757 120.400 -0.094 0.000 2.981 536 D HA -0.163 4.509 4.640 0.053 0.000 0.223 536 D C 0.900 177.138 176.300 -0.104 0.000 1.151 536 D CA 0.397 54.342 54.000 -0.092 0.000 0.827 536 D CB -1.404 39.358 40.800 -0.063 0.000 1.101 536 D HN 0.133 nan 8.370 nan 0.000 0.426 537 V N -0.696 119.120 119.914 -0.163 0.000 2.488 537 V HA 0.059 4.211 4.120 0.053 0.000 0.246 537 V C 1.740 177.734 176.094 -0.166 0.000 1.046 537 V CA 1.927 64.121 62.300 -0.176 0.000 1.053 537 V CB 0.210 31.837 31.823 -0.327 0.000 0.679 537 V HN 0.384 nan 8.190 nan 0.000 0.458 538 G N -1.522 107.159 108.800 -0.198 0.000 2.511 538 G HA2 0.404 4.396 3.960 0.053 0.000 0.318 538 G HA3 0.404 4.396 3.960 0.053 0.000 0.318 538 G C -0.284 174.537 174.900 -0.131 0.000 1.210 538 G CA -0.207 44.796 45.100 -0.162 0.000 0.969 538 G HN 0.070 nan 8.290 nan 0.000 0.484 539 D N -1.172 119.166 120.400 -0.105 0.000 2.240 539 D HA 0.032 4.703 4.640 0.053 0.000 0.206 539 D C 0.629 176.866 176.300 -0.105 0.000 0.963 539 D CA 0.849 54.803 54.000 -0.077 0.000 0.863 539 D CB 1.103 41.886 40.800 -0.027 0.000 0.973 539 D HN 0.147 nan 8.370 nan 0.000 0.501 540 V N -0.104 119.692 119.914 -0.196 0.000 2.841 540 V HA 0.696 4.847 4.120 0.053 0.000 0.310 540 V C -1.729 174.072 176.094 -0.489 0.000 1.090 540 V CA -0.774 61.333 62.300 -0.322 0.000 0.930 540 V CB 1.972 33.559 31.823 -0.393 0.000 1.014 540 V HN 0.058 nan 8.190 nan 0.000 0.425 541 A N 5.582 128.137 122.820 -0.441 0.000 2.343 541 A HA 0.866 5.217 4.320 0.053 0.000 0.316 541 A C -1.316 176.017 177.584 -0.419 0.000 1.104 541 A CA -0.389 51.433 52.037 -0.359 0.000 0.768 541 A CB 0.989 19.953 19.000 -0.060 0.000 1.213 541 A HN 0.747 nan 8.150 nan 0.000 0.456 542 F N 2.966 122.878 119.950 -0.063 0.000 2.313 542 F HA 0.473 5.031 4.527 0.051 0.000 0.369 542 F C 0.761 176.636 175.800 0.124 0.000 1.109 542 F CA -0.165 57.854 58.000 0.032 0.000 1.132 542 F CB 1.147 40.131 39.000 -0.026 0.000 1.291 542 F HN 0.540 nan 8.300 nan 0.000 0.496 543 V N 0.071 120.166 119.914 0.302 0.000 3.703 543 V HA 0.670 4.821 4.120 0.053 0.000 0.306 543 V C -0.749 175.529 176.094 0.305 0.000 1.407 543 V CA -1.186 61.321 62.300 0.345 0.000 0.974 543 V CB 1.754 33.734 31.823 0.263 0.000 1.188 543 V HN 0.443 nan 8.190 nan 0.000 0.477 544 K N -0.297 120.200 120.400 0.161 0.000 2.295 544 K HA 0.486 4.838 4.320 0.053 0.000 0.239 544 K C 0.594 177.170 176.600 -0.040 0.000 0.991 544 K CA -0.079 56.239 56.287 0.052 0.000 0.845 544 K CB 1.881 34.325 32.500 -0.094 0.000 1.197 544 K HN 0.615 nan 8.250 nan 0.000 0.441 545 N N 1.260 119.960 118.700 -0.001 0.000 2.037 545 N HA -0.276 4.495 4.740 0.053 0.000 0.196 545 N C 0.766 176.284 175.510 0.013 0.000 1.034 545 N CA 2.515 55.582 53.050 0.028 0.000 0.861 545 N CB -0.220 38.269 38.487 0.003 0.000 1.039 545 N HN 0.678 nan 8.380 nan 0.000 0.427 546 D N -0.992 119.337 120.400 -0.118 0.000 2.172 546 D HA -0.165 4.507 4.640 0.053 0.000 0.196 546 D C 1.578 177.789 176.300 -0.149 0.000 0.999 546 D CA 1.802 55.707 54.000 -0.159 0.000 0.856 546 D CB -0.495 40.142 40.800 -0.272 0.000 0.934 546 D HN 0.447 nan 8.370 nan 0.000 0.453 547 T N 1.208 115.614 114.554 -0.246 0.000 2.720 547 T HA -0.114 4.268 4.350 0.053 0.000 0.268 547 T C 2.382 176.795 174.700 -0.477 0.000 1.037 547 T CA 0.841 62.768 62.100 -0.288 0.000 1.144 547 T CB -0.356 68.367 68.868 -0.241 0.000 0.864 547 T HN 0.012 nan 8.240 nan 0.000 0.444 548 V N -0.241 119.333 119.914 -0.568 0.000 2.295 548 V HA -0.174 3.978 4.120 0.053 0.000 0.246 548 V C 2.160 177.964 176.094 -0.483 0.000 1.049 548 V CA 1.469 63.250 62.300 -0.864 0.000 1.024 548 V CB -0.879 30.602 31.823 -0.570 0.000 0.648 548 V HN 0.551 nan 8.190 nan 0.000 0.447 549 W N 0.540 121.647 121.300 -0.322 0.000 2.358 549 W HA -0.102 4.581 4.660 0.038 0.000 0.303 549 W C 2.505 178.915 176.519 -0.181 0.000 1.208 549 W CA 1.425 58.649 57.345 -0.202 0.000 1.274 549 W CB -0.394 28.973 29.460 -0.155 0.000 1.138 549 W HN 0.247 nan 8.180 nan 0.000 0.515 550 E N -0.591 119.622 120.200 0.023 0.000 2.418 550 E HA -0.076 4.305 4.350 0.053 0.000 0.197 550 E C 0.926 177.494 176.600 -0.053 0.000 1.026 550 E CA 0.566 56.955 56.400 -0.019 0.000 0.862 550 E CB -0.193 29.481 29.700 -0.044 0.000 0.799 550 E HN 0.304 nan 8.360 nan 0.000 0.518 551 N N 0.617 119.255 118.700 -0.104 0.000 2.291 551 N HA 0.038 4.810 4.740 0.053 0.000 0.244 551 N C -0.423 175.049 175.510 -0.063 0.000 1.216 551 N CA 0.254 53.260 53.050 -0.073 0.000 0.879 551 N CB 1.303 39.855 38.487 0.107 0.000 1.167 551 N HN 0.068 nan 8.380 nan 0.000 0.515 552 T N -2.714 111.785 114.554 -0.090 0.000 2.864 552 T HA 0.341 4.722 4.350 0.053 0.000 0.289 552 T C 0.043 174.708 174.700 -0.060 0.000 1.082 552 T CA -0.567 61.498 62.100 -0.060 0.000 1.009 552 T CB 1.468 70.276 68.868 -0.100 0.000 1.234 552 T HN -0.070 nan 8.240 nan 0.000 0.526 553 N N 0.328 119.006 118.700 -0.037 0.000 2.714 553 N HA -0.147 4.625 4.740 0.053 0.000 0.252 553 N C 1.128 176.621 175.510 -0.028 0.000 1.014 553 N CA 1.872 54.903 53.050 -0.033 0.000 0.735 553 N CB -1.570 36.888 38.487 -0.049 0.000 0.924 553 N HN 1.706 nan 8.380 nan 0.000 0.540 554 G N -1.207 107.571 108.800 -0.037 0.000 2.189 554 G HA2 -0.387 3.605 3.960 0.053 0.000 0.267 554 G HA3 -0.387 3.605 3.960 0.053 0.000 0.267 554 G C 0.822 175.696 174.900 -0.043 0.000 0.975 554 G CA 0.571 45.646 45.100 -0.041 0.000 0.644 554 G HN 0.462 nan 8.290 nan 0.000 0.537 555 E N -0.024 120.151 120.200 -0.042 0.000 2.268 555 E HA 0.051 4.433 4.350 0.053 0.000 0.195 555 E C 1.301 177.867 176.600 -0.057 0.000 0.995 555 E CA 1.184 57.565 56.400 -0.033 0.000 0.836 555 E CB 0.151 29.844 29.700 -0.011 0.000 0.763 555 E HN 0.592 nan 8.360 nan 0.000 0.491 556 S N -0.366 115.276 115.700 -0.097 0.000 2.532 556 S HA 0.235 4.737 4.470 0.053 0.000 0.299 556 S C 0.824 175.334 174.600 -0.150 0.000 1.105 556 S CA -0.303 57.817 58.200 -0.132 0.000 1.018 556 S CB 1.515 64.589 63.200 -0.210 0.000 1.021 556 S HN 0.076 nan 8.310 nan 0.000 0.483 557 T N 1.877 116.363 114.554 -0.113 0.000 3.081 557 T HA 0.361 4.743 4.350 0.053 0.000 0.255 557 T C 0.942 175.568 174.700 -0.125 0.000 1.113 557 T CA 0.384 62.426 62.100 -0.097 0.000 1.082 557 T CB -0.354 68.482 68.868 -0.053 0.000 0.939 557 T HN 0.939 nan 8.240 nan 0.000 0.506 558 A N 1.917 124.630 122.820 -0.178 0.000 2.555 558 A HA 0.144 4.496 4.320 0.053 0.000 0.233 558 A C 1.357 178.785 177.584 -0.260 0.000 1.060 558 A CA 0.211 52.129 52.037 -0.198 0.000 0.759 558 A CB -0.292 18.558 19.000 -0.249 0.000 0.995 558 A HN 0.347 nan 8.150 nan 0.000 0.506 559 D N 0.898 121.245 120.400 -0.088 0.000 2.149 559 D HA -0.169 4.503 4.640 0.053 0.000 0.198 559 D C 1.794 178.106 176.300 0.019 0.000 0.990 559 D CA 2.161 56.155 54.000 -0.011 0.000 0.839 559 D CB -0.052 40.796 40.800 0.080 0.000 0.948 559 D HN 0.811 nan 8.370 nan 0.000 0.460 560 W N -0.665 120.667 121.300 0.054 0.000 2.905 560 W HA 0.388 5.077 4.660 0.048 0.000 0.251 560 W C 1.164 177.724 176.519 0.068 0.000 1.305 560 W CA 0.620 58.001 57.345 0.059 0.000 1.465 560 W CB -0.465 29.036 29.460 0.069 0.000 1.122 560 W HN 0.024 nan 8.180 nan 0.000 0.659 561 A N 1.237 123.609 122.820 -0.746 0.000 2.108 561 A HA 0.079 4.431 4.320 0.053 0.000 0.206 561 A C 2.042 179.436 177.584 -0.316 0.000 1.212 561 A CA 0.211 51.786 52.037 -0.769 0.000 0.843 561 A CB -0.227 17.936 19.000 -1.396 0.000 0.902 561 A HN 0.084 nan 8.150 nan 0.000 0.477 562 K N 0.438 120.691 120.400 -0.245 0.000 2.071 562 K HA -0.214 4.138 4.320 0.053 0.000 0.217 562 K C 0.969 177.530 176.600 -0.065 0.000 1.054 562 K CA 1.777 57.989 56.287 -0.125 0.000 0.937 562 K CB -0.176 32.278 32.500 -0.077 0.000 0.719 562 K HN 0.315 nan 8.250 nan 0.000 0.454 563 N N 0.501 119.182 118.700 -0.032 0.000 2.268 563 N HA 0.104 4.876 4.740 0.053 0.000 0.204 563 N C -0.473 175.062 175.510 0.041 0.000 1.124 563 N CA 0.110 53.163 53.050 0.006 0.000 0.838 563 N CB 0.253 38.751 38.487 0.017 0.000 0.994 563 N HN 0.080 nan 8.380 nan 0.000 0.489 564 L N 0.827 122.087 121.223 0.061 0.000 2.349 564 L HA 0.265 4.637 4.340 0.053 0.000 0.275 564 L C 0.710 177.676 176.870 0.160 0.000 1.115 564 L CA -0.030 54.916 54.840 0.177 0.000 0.820 564 L CB 0.838 43.051 42.059 0.258 0.000 1.135 564 L HN -0.216 nan 8.230 nan 0.000 0.445 565 K N 2.889 123.422 120.400 0.222 0.000 2.324 565 K HA 0.322 4.674 4.320 0.053 0.000 0.253 565 K C 0.560 177.302 176.600 0.237 0.000 0.932 565 K CA -0.617 55.752 56.287 0.137 0.000 0.799 565 K CB 1.998 34.530 32.500 0.053 0.000 1.154 565 K HN 0.504 nan 8.250 nan 0.000 0.425 566 R N 1.086 121.636 120.500 0.084 0.000 2.105 566 R HA -0.194 4.178 4.340 0.053 0.000 0.239 566 R C 1.358 177.718 176.300 0.100 0.000 1.135 566 R CA 1.830 57.956 56.100 0.042 0.000 0.967 566 R CB 0.058 30.188 30.300 -0.283 0.000 0.861 566 R HN 0.575 nan 8.270 nan 0.000 0.442 567 E N 0.963 121.181 120.200 0.029 0.000 2.338 567 E HA -0.158 4.224 4.350 0.053 0.000 0.197 567 E C 0.538 177.132 176.600 -0.010 0.000 1.007 567 E CA 1.195 57.598 56.400 0.006 0.000 0.849 567 E CB -0.036 29.654 29.700 -0.016 0.000 0.774 567 E HN 0.190 nan 8.360 nan 0.000 0.506 568 D N -0.742 119.640 120.400 -0.031 0.000 2.349 568 D HA 0.052 4.723 4.640 0.053 0.000 0.224 568 D C -0.563 175.435 176.300 -0.503 0.000 1.029 568 D CA 0.405 54.241 54.000 -0.273 0.000 0.879 568 D CB -0.023 40.547 40.800 -0.384 0.000 0.906 568 D HN 0.139 nan 8.370 nan 0.000 0.528 569 F N -0.040 119.915 119.950 0.009 0.000 2.593 569 F HA 0.523 5.071 4.527 0.036 0.000 0.320 569 F C 0.621 176.434 175.800 0.021 0.000 1.060 569 F CA -1.025 56.997 58.000 0.038 0.000 0.940 569 F CB 1.741 40.804 39.000 0.106 0.000 1.268 569 F HN -0.523 nan 8.300 nan 0.000 0.475 570 R N 1.685 122.320 120.500 0.224 0.000 2.698 570 R HA 0.567 4.939 4.340 0.053 0.000 0.275 570 R C -1.500 174.886 176.300 0.144 0.000 1.001 570 R CA -0.912 55.272 56.100 0.139 0.000 0.896 570 R CB 2.366 32.717 30.300 0.086 0.000 1.218 570 R HN 0.607 nan 8.270 nan 0.000 0.462 571 L N 2.962 124.256 121.223 0.118 0.000 2.334 571 L HA 0.499 4.870 4.340 0.053 0.000 0.277 571 L C 0.148 177.086 176.870 0.113 0.000 1.075 571 L CA -0.736 54.175 54.840 0.117 0.000 0.804 571 L CB 0.651 42.776 42.059 0.109 0.000 1.174 571 L HN 0.276 nan 8.230 nan 0.000 0.438 572 L N 2.381 123.687 121.223 0.139 0.000 2.257 572 L HA 0.356 4.728 4.340 0.053 0.000 0.290 572 L C -0.412 176.532 176.870 0.123 0.000 1.044 572 L CA -0.480 54.463 54.840 0.173 0.000 0.810 572 L CB 1.254 43.484 42.059 0.285 0.000 1.193 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 c N 3.161 121.802 118.600 0.068 0.000 2.459 573 c HA 0.221 4.823 4.570 0.053 0.000 0.374 573 c C 2.028 176.050 174.090 -0.114 0.000 1.241 573 c CA -0.759 55.546 56.329 -0.041 0.000 2.352 573 c CB 1.022 43.509 42.510 -0.038 0.000 2.490 573 c HN 0.819 nan 8.230 nan 0.000 0.583 574 L N 1.512 122.559 121.223 -0.292 0.000 2.353 574 L HA -0.115 4.256 4.340 0.053 0.000 0.220 574 L C 1.654 178.398 176.870 -0.209 0.000 1.133 574 L CA 1.320 55.871 54.840 -0.482 0.000 0.798 574 L CB -0.391 41.364 42.059 -0.506 0.000 0.922 574 L HN 0.825 nan 8.230 nan 0.000 0.445 575 D N -1.025 119.320 120.400 -0.091 0.000 2.336 575 D HA 0.090 4.762 4.640 0.053 0.000 0.228 575 D C 1.324 177.656 176.300 0.052 0.000 1.120 575 D CA 0.509 54.500 54.000 -0.014 0.000 0.839 575 D CB 0.142 40.926 40.800 -0.027 0.000 0.932 575 D HN 0.168 nan 8.370 nan 0.000 0.509 576 G N 0.012 108.879 108.800 0.112 0.000 2.159 576 G HA2 -0.264 3.728 3.960 0.053 0.000 0.256 576 G HA3 -0.264 3.728 3.960 0.053 0.000 0.256 576 G C 0.451 175.414 174.900 0.106 0.000 0.977 576 G CA 0.555 45.745 45.100 0.149 0.000 0.652 576 G HN 0.793 nan 8.290 nan 0.000 0.531 577 T N -2.092 112.508 114.554 0.076 0.000 2.944 577 T HA 0.793 5.175 4.350 0.053 0.000 0.284 577 T C 0.013 174.754 174.700 0.069 0.000 1.010 577 T CA -0.734 61.402 62.100 0.059 0.000 1.025 577 T CB 2.208 71.096 68.868 0.033 0.000 1.079 577 T HN 0.429 nan 8.240 nan 0.000 0.516 578 R N 0.593 121.129 120.500 0.059 0.000 2.562 578 R HA 0.656 5.027 4.340 0.053 0.000 0.298 578 R C -0.455 175.876 176.300 0.052 0.000 0.961 578 R CA -0.895 55.243 56.100 0.064 0.000 0.881 578 R CB 1.834 32.170 30.300 0.060 0.000 1.159 578 R HN 0.574 nan 8.270 nan 0.000 0.450 579 K N 2.335 122.770 120.400 0.059 0.000 2.477 579 K HA 0.442 4.794 4.320 0.053 0.000 0.255 579 K C -2.738 173.900 176.600 0.064 0.000 0.952 579 K CA -2.255 54.065 56.287 0.054 0.000 0.826 579 K CB 2.326 34.856 32.500 0.050 0.000 1.331 579 K HN 0.252 nan 8.250 nan 0.000 0.437 580 P HA -0.088 nan 4.420 nan 0.000 0.268 580 P C 0.958 178.301 177.300 0.072 0.000 1.208 580 P CA -0.289 62.843 63.100 0.054 0.000 0.777 580 P CB 0.454 32.178 31.700 0.041 0.000 0.875 581 V N -0.138 119.804 119.914 0.045 0.000 3.241 581 V HA -0.154 3.997 4.120 0.053 0.000 0.269 581 V C 1.451 177.679 176.094 0.223 0.000 1.151 581 V CA 2.200 64.540 62.300 0.067 0.000 1.158 581 V CB -2.070 29.696 31.823 -0.095 0.000 0.764 581 V HN 0.649 nan 8.190 nan 0.000 0.508 582 T N -2.356 112.320 114.554 0.204 0.000 3.085 582 T HA 0.060 4.442 4.350 0.053 0.000 0.263 582 T C 1.125 175.956 174.700 0.218 0.000 1.127 582 T CA 0.813 63.119 62.100 0.343 0.000 1.103 582 T CB -0.265 68.746 68.868 0.238 0.000 0.921 582 T HN 0.538 nan 8.240 nan 0.000 0.510 583 E N 0.938 121.231 120.200 0.155 0.000 2.349 583 E HA 0.504 4.885 4.350 0.053 0.000 0.201 583 E C 1.598 178.268 176.600 0.117 0.000 1.087 583 E CA 0.051 56.517 56.400 0.109 0.000 1.128 583 E CB 0.022 29.767 29.700 0.076 0.000 1.188 583 E HN 0.629 nan 8.360 nan 0.000 0.445 584 A N 0.563 123.472 122.820 0.149 0.000 1.972 584 A HA -0.232 4.120 4.320 0.053 0.000 0.219 584 A C 2.133 179.844 177.584 0.211 0.000 1.169 584 A CA 1.278 53.411 52.037 0.160 0.000 0.635 584 A CB -0.120 18.967 19.000 0.146 0.000 0.810 584 A HN 0.141 nan 8.150 nan 0.000 0.446 585 Q N 0.686 120.567 119.800 0.135 0.000 2.364 585 Q HA -0.095 4.277 4.340 0.053 0.000 0.209 585 Q C 1.771 177.902 176.000 0.218 0.000 0.977 585 Q CA 1.853 57.747 55.803 0.152 0.000 0.885 585 Q CB -0.334 28.430 28.738 0.044 0.000 0.941 585 Q HN 0.724 nan 8.270 nan 0.000 0.464 586 S N -3.216 112.552 115.700 0.114 0.000 2.559 586 S HA 0.200 4.702 4.470 0.053 0.000 0.226 586 S C 0.423 174.971 174.600 -0.086 0.000 1.000 586 S CA -0.159 58.043 58.200 0.003 0.000 0.948 586 S CB 0.126 63.329 63.200 0.004 0.000 0.870 586 S HN 0.274 nan 8.310 nan 0.000 0.497 587 c N 4.354 122.928 118.600 -0.044 0.000 3.421 587 c HA 0.506 5.108 4.570 0.053 0.000 0.194 587 c C -0.382 173.694 174.090 -0.023 0.000 1.418 587 c CA -0.515 55.769 56.329 -0.075 0.000 1.226 587 c CB -1.179 41.336 42.510 0.009 0.000 1.875 587 c HN 0.741 nan 8.230 nan 0.000 0.561 588 H N 0.275 119.327 119.070 -0.030 0.000 2.855 588 H HA 0.495 5.086 4.556 0.058 0.000 0.363 588 H C 0.128 175.408 175.328 -0.080 0.000 1.185 588 H CA -0.872 55.159 56.048 -0.029 0.000 1.174 588 H CB 0.925 30.672 29.762 -0.026 0.000 1.857 588 H HN 0.273 nan 8.280 nan 0.000 0.565 589 L N -0.251 121.019 121.223 0.079 0.000 2.298 589 L HA 0.384 4.756 4.340 0.053 0.000 0.209 589 L C 0.865 177.743 176.870 0.014 0.000 1.084 589 L CA 0.915 55.722 54.840 -0.055 0.000 0.816 589 L CB 0.102 42.144 42.059 -0.028 0.000 0.967 589 L HN 0.797 nan 8.230 nan 0.000 0.460 590 A N -1.011 121.889 122.820 0.133 0.000 2.522 590 A HA 0.553 4.905 4.320 0.053 0.000 0.291 590 A C -1.551 175.987 177.584 -0.077 0.000 1.039 590 A CA -0.469 51.604 52.037 0.059 0.000 0.643 590 A CB 0.947 19.914 19.000 -0.054 0.000 1.310 590 A HN -0.254 nan 8.150 nan 0.000 0.436 591 V N 0.876 120.681 119.914 -0.182 0.000 2.427 591 V HA 0.674 4.826 4.120 0.053 0.000 0.286 591 V C 0.625 176.475 176.094 -0.407 0.000 1.034 591 V CA 0.223 62.334 62.300 -0.317 0.000 0.893 591 V CB 1.199 32.862 31.823 -0.268 0.000 0.982 591 V HN 1.596 nan 8.190 nan 0.000 0.452 592 A N 7.681 130.127 122.820 -0.622 0.000 2.324 592 A HA 0.913 5.265 4.320 0.053 0.000 0.330 592 A C -2.683 174.488 177.584 -0.689 0.000 1.165 592 A CA -1.928 49.608 52.037 -0.836 0.000 0.813 592 A CB 1.079 19.323 19.000 -1.259 0.000 1.197 592 A HN 0.614 nan 8.150 nan 0.000 0.484 593 P HA 0.101 nan 4.420 nan 0.000 0.271 593 P C -0.563 176.783 177.300 0.077 0.000 1.216 593 P CA -0.338 62.624 63.100 -0.229 0.000 0.776 593 P CB 0.378 31.954 31.700 -0.207 0.000 0.881 594 N N 1.365 120.204 118.700 0.233 0.000 2.395 594 N HA -0.018 4.754 4.740 0.053 0.000 0.246 594 N C 0.451 176.351 175.510 0.650 0.000 1.246 594 N CA 0.281 53.630 53.050 0.498 0.000 0.879 594 N CB -0.281 38.413 38.487 0.345 0.000 1.098 594 N HN 0.470 nan 8.380 nan 0.000 0.444 595 H N -0.081 119.252 119.070 0.438 0.000 3.016 595 H HA 0.251 4.839 4.556 0.053 0.000 0.345 595 H C -0.066 175.452 175.328 0.317 0.000 1.066 595 H CA -0.125 56.139 56.048 0.361 0.000 1.390 595 H CB 0.553 30.489 29.762 0.290 0.000 1.344 595 H HN 0.546 nan 8.280 nan 0.000 0.605 596 A N 2.715 125.744 122.820 0.348 0.000 2.539 596 A HA 0.410 4.761 4.320 0.053 0.000 0.296 596 A C -0.752 176.937 177.584 0.174 0.000 1.073 596 A CA -0.736 51.418 52.037 0.196 0.000 0.700 596 A CB 1.246 20.178 19.000 -0.114 0.000 1.296 596 A HN 0.445 nan 8.150 nan 0.000 0.405 597 V N 1.558 121.598 119.914 0.211 0.000 2.572 597 V HA 0.423 4.575 4.120 0.053 0.000 0.291 597 V C 0.483 176.619 176.094 0.071 0.000 1.039 597 V CA 0.239 62.665 62.300 0.211 0.000 1.055 597 V CB 0.813 32.869 31.823 0.389 0.000 0.969 597 V HN 1.217 nan 8.190 nan 0.000 0.482 598 V N 2.501 122.414 119.914 -0.002 0.000 3.001 598 V HA 1.071 5.223 4.120 0.053 0.000 0.314 598 V C -0.337 175.720 176.094 -0.062 0.000 1.099 598 V CA -0.139 62.145 62.300 -0.027 0.000 0.989 598 V CB 2.162 33.965 31.823 -0.033 0.000 1.040 598 V HN 1.065 nan 8.190 nan 0.000 0.434 599 S N 2.540 118.220 115.700 -0.034 0.000 2.656 599 S HA 0.632 5.134 4.470 0.053 0.000 0.273 599 S C -0.642 173.944 174.600 -0.024 0.000 1.168 599 S CA -1.177 56.999 58.200 -0.041 0.000 0.817 599 S CB 1.651 64.850 63.200 -0.003 0.000 1.146 599 S HN 1.027 nan 8.310 nan 0.000 0.475 600 R N 0.853 121.337 120.500 -0.026 0.000 2.623 600 R HA 0.200 4.572 4.340 0.053 0.000 0.271 600 R C 1.520 177.825 176.300 0.009 0.000 1.043 600 R CA 0.510 56.601 56.100 -0.014 0.000 1.083 600 R CB 0.455 30.743 30.300 -0.020 0.000 0.974 600 R HN 0.802 nan 8.270 nan 0.000 0.436 601 S N 1.871 117.579 115.700 0.013 0.000 2.380 601 S HA -0.179 4.323 4.470 0.053 0.000 0.229 601 S C 1.146 175.764 174.600 0.030 0.000 1.043 601 S CA 2.049 60.265 58.200 0.026 0.000 1.038 601 S CB -0.130 63.086 63.200 0.027 0.000 0.872 601 S HN 0.759 nan 8.310 nan 0.000 0.456 602 D N -0.426 119.987 120.400 0.021 0.000 2.371 602 D HA -0.040 4.631 4.640 0.053 0.000 0.221 602 D C 1.426 177.745 176.300 0.032 0.000 0.986 602 D CA 0.339 54.352 54.000 0.022 0.000 0.899 602 D CB -0.177 40.628 40.800 0.008 0.000 0.902 602 D HN 0.347 nan 8.370 nan 0.000 0.530 603 R N -0.033 120.493 120.500 0.043 0.000 2.437 603 R HA 0.347 4.719 4.340 0.053 0.000 0.257 603 R C 1.858 178.222 176.300 0.107 0.000 0.927 603 R CA 0.404 56.549 56.100 0.075 0.000 1.078 603 R CB 0.178 30.515 30.300 0.062 0.000 1.161 603 R HN 0.154 nan 8.270 nan 0.000 0.529 604 A N 1.556 124.425 122.820 0.081 0.000 1.892 604 A HA -0.163 4.189 4.320 0.053 0.000 0.218 604 A C 2.304 179.952 177.584 0.107 0.000 1.188 604 A CA 2.098 54.186 52.037 0.086 0.000 0.631 604 A CB -0.485 18.555 19.000 0.067 0.000 0.822 604 A HN 0.281 nan 8.150 nan 0.000 0.447 605 A N -1.299 121.586 122.820 0.108 0.000 1.902 605 A HA -0.202 4.150 4.320 0.053 0.000 0.217 605 A C 2.077 179.749 177.584 0.147 0.000 1.181 605 A CA 2.213 54.318 52.037 0.114 0.000 0.623 605 A CB -0.870 18.191 19.000 0.101 0.000 0.818 605 A HN 0.759 nan 8.150 nan 0.000 0.443 606 H N -0.719 118.395 119.070 0.074 0.000 2.395 606 H HA -0.007 4.581 4.556 0.053 0.000 0.299 606 H C 1.836 177.232 175.328 0.112 0.000 1.070 606 H CA 1.626 57.724 56.048 0.084 0.000 1.356 606 H CB -0.084 29.722 29.762 0.074 0.000 1.401 606 H HN 0.135 nan 8.280 nan 0.000 0.524 607 V N 0.592 120.593 119.914 0.145 0.000 2.295 607 V HA -0.223 3.929 4.120 0.053 0.000 0.246 607 V C 2.404 178.582 176.094 0.140 0.000 1.049 607 V CA 2.197 64.583 62.300 0.143 0.000 1.024 607 V CB -0.470 31.461 31.823 0.179 0.000 0.648 607 V HN 0.556 nan 8.190 nan 0.000 0.447 608 E N -0.059 120.218 120.200 0.127 0.000 2.058 608 E HA -0.325 4.057 4.350 0.053 0.000 0.194 608 E C 2.305 178.963 176.600 0.097 0.000 0.997 608 E CA 1.885 58.361 56.400 0.127 0.000 0.801 608 E CB -0.146 29.618 29.700 0.107 0.000 0.746 608 E HN 0.705 nan 8.360 nan 0.000 0.450 609 Q N 0.337 120.166 119.800 0.048 0.000 2.030 609 Q HA -0.172 4.200 4.340 0.053 0.000 0.204 609 Q C 2.263 178.282 176.000 0.030 0.000 0.986 609 Q CA 2.150 57.965 55.803 0.020 0.000 0.843 609 Q CB -0.013 28.713 28.738 -0.020 0.000 0.904 609 Q HN 0.257 nan 8.270 nan 0.000 0.420 610 V N 0.952 120.845 119.914 -0.034 0.000 2.343 610 V HA -0.265 3.887 4.120 0.053 0.000 0.247 610 V C 2.421 178.608 176.094 0.155 0.000 1.051 610 V CA 1.288 63.611 62.300 0.037 0.000 1.036 610 V CB -0.575 31.219 31.823 -0.049 0.000 0.654 610 V HN 0.310 nan 8.190 nan 0.000 0.451 611 L N -0.599 120.733 121.223 0.181 0.000 1.989 611 L HA -0.186 4.186 4.340 0.053 0.000 0.211 611 L C 2.296 179.267 176.870 0.168 0.000 1.071 611 L CA 1.892 56.870 54.840 0.231 0.000 0.749 611 L CB -0.920 41.309 42.059 0.282 0.000 0.890 611 L HN 0.230 nan 8.230 nan 0.000 0.431 612 L N -1.674 119.636 121.223 0.145 0.000 2.042 612 L HA -0.282 4.089 4.340 0.053 0.000 0.210 612 L C 2.627 179.573 176.870 0.125 0.000 1.076 612 L CA 1.510 56.420 54.840 0.117 0.000 0.749 612 L CB -0.771 41.349 42.059 0.101 0.000 0.893 612 L HN 0.397 nan 8.230 nan 0.000 0.432 613 H N -0.453 118.639 119.070 0.036 0.000 2.428 613 H HA -0.104 4.484 4.556 0.053 0.000 0.296 613 H C 2.298 177.635 175.328 0.015 0.000 1.062 613 H CA 1.227 57.282 56.048 0.012 0.000 1.350 613 H CB 0.187 29.954 29.762 0.008 0.000 1.403 613 H HN 0.183 nan 8.280 nan 0.000 0.533 614 Q N 0.384 120.177 119.800 -0.011 0.000 2.079 614 Q HA -0.163 4.209 4.340 0.053 0.000 0.200 614 Q C 2.352 178.312 176.000 -0.066 0.000 0.974 614 Q CA 1.787 57.612 55.803 0.038 0.000 0.840 614 Q CB -0.249 28.724 28.738 0.391 0.000 0.898 614 Q HN 0.872 nan 8.270 nan 0.000 0.430 615 Q N -0.506 119.247 119.800 -0.078 0.000 2.172 615 Q HA 0.021 4.393 4.340 0.053 0.000 0.200 615 Q C 1.947 177.851 176.000 -0.161 0.000 0.964 615 Q CA 1.267 56.977 55.803 -0.156 0.000 0.855 615 Q CB -0.386 28.318 28.738 -0.056 0.000 0.918 615 Q HN 0.194 nan 8.270 nan 0.000 0.444 616 A N 1.763 124.505 122.820 -0.131 0.000 1.948 616 A HA -0.146 4.206 4.320 0.053 0.000 0.220 616 A C 2.143 179.574 177.584 -0.256 0.000 1.177 616 A CA 1.518 53.477 52.037 -0.131 0.000 0.636 616 A CB -0.621 18.350 19.000 -0.049 0.000 0.815 616 A HN 0.426 nan 8.150 nan 0.000 0.449 617 L N -3.093 117.850 121.223 -0.466 0.000 2.102 617 L HA 0.050 4.421 4.340 0.053 0.000 0.202 617 L C 1.534 177.903 176.870 -0.836 0.000 1.076 617 L CA 0.977 55.333 54.840 -0.805 0.000 0.761 617 L CB -0.287 40.913 42.059 -1.432 0.000 0.921 617 L HN 0.417 nan 8.230 nan 0.000 0.444 618 F N -0.498 119.338 119.950 -0.190 0.000 2.688 618 F HA 0.362 4.921 4.527 0.053 0.000 0.310 618 F C 1.513 177.039 175.800 -0.457 0.000 1.098 618 F CA -0.656 57.185 58.000 -0.264 0.000 1.228 618 F CB -0.631 38.255 39.000 -0.191 0.000 1.042 618 F HN -0.132 nan 8.300 nan 0.000 0.557 619 G N 0.469 109.098 108.800 -0.285 0.000 2.486 619 G HA2 0.046 4.038 3.960 0.053 0.000 0.272 619 G HA3 0.046 4.038 3.960 0.053 0.000 0.272 619 G C 1.132 175.983 174.900 -0.082 0.000 1.426 619 G CA -0.154 44.789 45.100 -0.261 0.000 1.058 619 G HN 0.161 nan 8.290 nan 0.000 0.531 620 K N -0.489 119.958 120.400 0.079 0.000 2.000 620 K HA -0.148 4.204 4.320 0.053 0.000 0.218 620 K C 1.659 178.251 176.600 -0.013 0.000 1.053 620 K CA 2.127 58.440 56.287 0.044 0.000 0.946 620 K CB -0.301 32.228 32.500 0.049 0.000 0.723 620 K HN 0.500 nan 8.250 nan 0.000 0.446 621 N N 0.116 118.805 118.700 -0.019 0.000 2.327 621 N HA 0.158 4.930 4.740 0.053 0.000 0.231 621 N C -0.515 174.965 175.510 -0.051 0.000 1.130 621 N CA -0.197 52.835 53.050 -0.031 0.000 0.845 621 N CB 1.036 39.508 38.487 -0.025 0.000 1.073 621 N HN 0.269 nan 8.380 nan 0.000 0.496 622 G N 0.600 109.357 108.800 -0.072 0.000 2.484 622 G HA2 -0.106 3.886 3.960 0.053 0.000 0.235 622 G HA3 -0.106 3.886 3.960 0.053 0.000 0.235 622 G C 0.924 175.755 174.900 -0.113 0.000 1.282 622 G CA -0.182 44.848 45.100 -0.117 0.000 0.857 622 G HN 0.107 nan 8.290 nan 0.000 0.571 623 K N 0.603 120.910 120.400 -0.154 0.000 2.044 623 K HA -0.122 4.230 4.320 0.053 0.000 0.210 623 K C 1.972 178.515 176.600 -0.096 0.000 1.049 623 K CA 1.982 58.194 56.287 -0.125 0.000 0.927 623 K CB -0.110 32.298 32.500 -0.153 0.000 0.713 623 K HN 0.635 nan 8.250 nan 0.000 0.443 624 N N -1.367 117.259 118.700 -0.125 0.000 2.235 624 N HA 0.077 4.848 4.740 0.053 0.000 0.209 624 N C -1.004 174.560 175.510 0.090 0.000 1.122 624 N CA -0.352 52.706 53.050 0.013 0.000 0.845 624 N CB 0.672 39.219 38.487 0.100 0.000 1.004 624 N HN 0.058 nan 8.380 nan 0.000 0.499 625 c N 1.067 119.673 118.600 0.010 0.000 2.273 625 c HA 0.494 5.096 4.570 0.053 0.000 0.328 625 c C -1.900 172.175 174.090 -0.025 0.000 1.275 625 c CA -0.754 55.572 56.329 -0.005 0.000 1.704 625 c CB 0.029 42.502 42.510 -0.061 0.000 2.326 625 c HN 0.419 nan 8.230 nan 0.000 0.517 626 P HA -0.110 nan 4.420 nan 0.000 0.535 626 P C 0.610 177.913 177.300 0.006 0.000 0.539 626 P CA 0.584 63.672 63.100 -0.021 0.000 2.509 626 P CB -0.697 30.992 31.700 -0.018 0.000 1.141 627 D N -0.394 120.017 120.400 0.019 0.000 2.204 627 D HA -0.221 4.451 4.640 0.053 0.000 0.189 627 D C 1.647 177.987 176.300 0.066 0.000 1.006 627 D CA 1.726 55.748 54.000 0.036 0.000 0.855 627 D CB -0.013 40.807 40.800 0.032 0.000 0.946 627 D HN 0.208 nan 8.370 nan 0.000 0.448 628 K N -1.992 118.477 120.400 0.115 0.000 2.266 628 K HA 0.141 4.493 4.320 0.053 0.000 0.209 628 K C 0.186 176.924 176.600 0.230 0.000 1.065 628 K CA -0.044 56.343 56.287 0.166 0.000 0.946 628 K CB 0.886 33.515 32.500 0.215 0.000 1.069 628 K HN 0.156 nan 8.250 nan 0.000 0.472 629 F N -0.089 119.901 119.950 0.066 0.000 2.628 629 F HA 0.300 4.859 4.527 0.054 0.000 0.309 629 F C -1.739 174.038 175.800 -0.037 0.000 1.108 629 F CA -1.097 56.862 58.000 -0.069 0.000 0.971 629 F CB 1.367 40.173 39.000 -0.324 0.000 1.279 629 F HN -0.103 nan 8.300 nan 0.000 0.441 630 c N 6.720 124.728 118.600 -0.987 0.000 2.322 630 c HA 0.371 4.973 4.570 0.053 0.000 0.324 630 c C 1.441 174.779 174.090 -1.254 0.000 1.249 630 c CA -0.740 55.116 56.329 -0.788 0.000 1.453 630 c CB 0.592 42.847 42.510 -0.425 0.000 2.145 630 c HN 1.013 nan 8.230 nan 0.000 0.466 631 L N 1.680 122.232 121.223 -1.118 0.000 2.201 631 L HA -0.001 4.371 4.340 0.053 0.000 0.212 631 L C 0.907 177.303 176.870 -0.791 0.000 1.105 631 L CA 1.794 55.932 54.840 -1.170 0.000 0.775 631 L CB -0.067 41.083 42.059 -1.515 0.000 0.913 631 L HN 0.678 nan 8.230 nan 0.000 0.440 632 F N -0.532 119.181 119.950 -0.395 0.000 2.684 632 F HA 0.271 4.830 4.527 0.055 0.000 0.298 632 F C 0.427 176.129 175.800 -0.163 0.000 1.120 632 F CA -0.394 57.464 58.000 -0.237 0.000 1.332 632 F CB -0.164 38.695 39.000 -0.235 0.000 0.986 632 F HN -0.216 nan 8.300 nan 0.000 0.524 633 K N 0.311 120.654 120.400 -0.095 0.000 2.375 633 K HA 0.663 5.014 4.320 0.053 0.000 0.249 633 K C 0.246 176.808 176.600 -0.065 0.000 0.942 633 K CA -0.302 55.941 56.287 -0.073 0.000 0.806 633 K CB 1.965 34.397 32.500 -0.114 0.000 1.227 633 K HN -0.038 nan 8.250 nan 0.000 0.430 634 S N -0.508 115.191 115.700 -0.002 0.000 2.703 634 S HA 0.052 4.553 4.470 0.053 0.000 0.188 634 S C -0.942 173.690 174.600 0.053 0.000 0.797 634 S CA -0.776 57.443 58.200 0.031 0.000 0.888 634 S CB -0.772 62.470 63.200 0.070 0.000 1.605 634 S HN 0.645 nan 8.310 nan 0.000 0.553 635 E N 2.133 122.354 120.200 0.035 0.000 2.246 635 E HA -0.253 4.129 4.350 0.053 0.000 0.173 635 E C 0.680 177.323 176.600 0.072 0.000 1.532 635 E CA 0.684 57.110 56.400 0.044 0.000 0.672 635 E CB -2.544 27.184 29.700 0.047 0.000 1.078 635 E HN 1.683 nan 8.360 nan 0.000 0.338 636 T N -3.064 111.531 114.554 0.068 0.000 7.714 636 T HA -0.380 4.001 4.350 0.053 0.000 0.312 636 T C 0.753 175.542 174.700 0.148 0.000 1.937 636 T CA 2.106 64.263 62.100 0.096 0.000 2.886 636 T CB -1.134 67.792 68.868 0.097 0.000 2.426 636 T HN 0.575 nan 8.240 nan 0.000 1.226 637 K N 0.983 121.469 120.400 0.143 0.000 2.393 637 K HA 0.160 4.512 4.320 0.053 0.000 0.193 637 K C 0.579 177.289 176.600 0.185 0.000 1.026 637 K CA 0.219 56.609 56.287 0.172 0.000 1.064 637 K CB 0.095 32.685 32.500 0.151 0.000 0.833 637 K HN 0.495 nan 8.250 nan 0.000 0.521 638 N N 1.508 120.309 118.700 0.168 0.000 2.714 638 N HA -0.182 4.590 4.740 0.053 0.000 0.253 638 N C -1.059 174.576 175.510 0.208 0.000 1.024 638 N CA 0.797 53.961 53.050 0.191 0.000 0.726 638 N CB -1.461 37.160 38.487 0.223 0.000 0.908 638 N HN 0.222 nan 8.380 nan 0.000 0.542 639 L N 0.700 122.034 121.223 0.183 0.000 2.276 639 L HA 0.314 4.686 4.340 0.053 0.000 0.286 639 L C 1.951 178.928 176.870 0.178 0.000 1.061 639 L CA -0.539 54.406 54.840 0.175 0.000 0.807 639 L CB 0.681 42.830 42.059 0.150 0.000 1.177 639 L HN 0.268 nan 8.230 nan 0.000 0.429 640 L N 1.340 122.645 121.223 0.138 0.000 3.417 640 L HA -0.337 4.035 4.340 0.053 0.000 0.368 640 L C -0.314 176.362 176.870 -0.323 0.000 0.810 640 L CA 1.501 56.335 54.840 -0.010 0.000 3.108 640 L CB -1.118 40.949 42.059 0.015 0.000 0.687 640 L HN 0.417 nan 8.230 nan 0.000 0.756 641 F N -0.513 119.582 119.950 0.242 0.000 2.613 641 F HA 0.462 5.020 4.527 0.052 0.000 0.314 641 F C 0.578 176.477 175.800 0.164 0.000 1.075 641 F CA -1.010 57.132 58.000 0.237 0.000 0.945 641 F CB 0.788 39.963 39.000 0.293 0.000 1.310 641 F HN -0.152 nan 8.300 nan 0.000 0.467 642 N N 1.490 120.357 118.700 0.277 0.000 2.458 642 N HA -0.015 4.757 4.740 0.053 0.000 0.258 642 N C 0.399 175.957 175.510 0.080 0.000 1.219 642 N CA 0.272 53.391 53.050 0.115 0.000 0.902 642 N CB 0.760 39.212 38.487 -0.058 0.000 1.076 642 N HN 0.600 nan 8.380 nan 0.000 0.455 643 D N 0.611 121.048 120.400 0.063 0.000 2.263 643 D HA -0.142 4.530 4.640 0.053 0.000 0.208 643 D C 1.192 177.475 176.300 -0.028 0.000 0.971 643 D CA 1.020 55.045 54.000 0.042 0.000 0.867 643 D CB -0.058 40.766 40.800 0.040 0.000 0.929 643 D HN 0.612 nan 8.370 nan 0.000 0.492 644 N N 0.090 118.737 118.700 -0.088 0.000 2.383 644 N HA -0.071 4.701 4.740 0.053 0.000 0.192 644 N C -0.268 175.127 175.510 -0.191 0.000 1.141 644 N CA 0.113 53.084 53.050 -0.132 0.000 0.851 644 N CB -0.597 37.795 38.487 -0.158 0.000 0.976 644 N HN -0.203 nan 8.380 nan 0.000 0.465 645 T N 0.890 115.284 114.554 -0.266 0.000 2.853 645 T HA -0.012 4.370 4.350 0.053 0.000 0.298 645 T C 0.983 175.361 174.700 -0.536 0.000 0.978 645 T CA -0.201 61.611 62.100 -0.480 0.000 1.152 645 T CB 1.716 70.085 68.868 -0.832 0.000 0.914 645 T HN 0.318 nan 8.240 nan 0.000 0.539 646 E N 1.162 121.137 120.200 -0.375 0.000 2.102 646 E HA 0.017 4.399 4.350 0.053 0.000 0.190 646 E C 0.746 177.203 176.600 -0.238 0.000 0.971 646 E CA 0.507 56.772 56.400 -0.225 0.000 0.821 646 E CB 0.324 29.946 29.700 -0.130 0.000 0.777 646 E HN 0.863 nan 8.360 nan 0.000 0.460 647 c N -1.782 116.617 118.600 -0.335 0.000 3.306 647 c HA 0.563 5.165 4.570 0.053 0.000 0.335 647 c C -1.205 172.762 174.090 -0.205 0.000 1.382 647 c CA -1.364 54.850 56.329 -0.191 0.000 1.254 647 c CB 0.201 42.699 42.510 -0.021 0.000 1.555 647 c HN 0.136 nan 8.230 nan 0.000 0.463 648 L N 2.392 123.599 121.223 -0.028 0.000 2.264 648 L HA 0.672 5.044 4.340 0.053 0.000 0.289 648 L C 0.680 177.593 176.870 0.071 0.000 1.044 648 L CA -0.048 54.820 54.840 0.048 0.000 0.807 648 L CB 1.185 43.330 42.059 0.143 0.000 1.192 648 L HN 1.017 nan 8.230 nan 0.000 0.425 649 A N 4.161 127.027 122.820 0.075 0.000 2.325 649 A HA 0.562 4.914 4.320 0.053 0.000 0.333 649 A C -0.276 177.364 177.584 0.093 0.000 1.155 649 A CA -0.763 51.319 52.037 0.074 0.000 0.814 649 A CB 0.792 19.830 19.000 0.063 0.000 1.206 649 A HN 0.686 nan 8.150 nan 0.000 0.482 650 K N 0.818 121.266 120.400 0.079 0.000 2.380 650 K HA 0.255 4.607 4.320 0.053 0.000 0.267 650 K C -0.453 176.202 176.600 0.091 0.000 0.990 650 K CA 0.280 56.615 56.287 0.080 0.000 0.946 650 K CB 0.266 32.803 32.500 0.063 0.000 0.937 650 K HN 0.561 nan 8.250 nan 0.000 0.491 651 L N 0.451 121.732 121.223 0.098 0.000 2.454 651 L HA 0.318 4.690 4.340 0.053 0.000 0.256 651 L C 0.875 177.804 176.870 0.098 0.000 1.136 651 L CA -0.623 54.292 54.840 0.125 0.000 0.804 651 L CB 0.923 43.064 42.059 0.136 0.000 1.181 651 L HN 0.689 nan 8.230 nan 0.000 0.469 652 G N -0.776 108.088 108.800 0.107 0.000 2.377 652 G HA2 0.461 4.453 3.960 0.053 0.000 0.316 652 G HA3 0.461 4.453 3.960 0.053 0.000 0.316 652 G C 0.493 175.434 174.900 0.068 0.000 1.115 652 G CA 0.131 45.272 45.100 0.068 0.000 0.952 652 G HN 0.958 nan 8.290 nan 0.000 0.441 653 G N 2.552 111.384 108.800 0.053 0.000 2.289 653 G HA2 -0.270 3.722 3.960 0.053 0.000 0.280 653 G HA3 -0.270 3.722 3.960 0.053 0.000 0.280 653 G C 0.585 175.519 174.900 0.058 0.000 1.089 653 G CA -0.056 45.073 45.100 0.047 0.000 0.939 653 G HN 1.188 nan 8.290 nan 0.000 0.499 654 R N -1.160 119.378 120.500 0.063 0.000 2.470 654 R HA -0.179 4.193 4.340 0.053 0.000 0.230 654 R C -1.815 174.530 176.300 0.076 0.000 0.785 654 R CA 0.898 57.038 56.100 0.068 0.000 0.566 654 R CB -1.067 29.266 30.300 0.055 0.000 1.388 654 R HN 0.544 nan 8.270 nan 0.000 0.534 655 P HA 0.040 nan 4.420 nan 0.000 0.279 655 P C 0.334 177.704 177.300 0.116 0.000 1.239 655 P CA -0.316 62.853 63.100 0.114 0.000 0.789 655 P CB 0.965 32.773 31.700 0.180 0.000 0.933 656 T N -0.114 114.491 114.554 0.086 0.000 2.701 656 T HA 0.024 4.405 4.350 0.053 0.000 0.303 656 T C 1.311 176.089 174.700 0.129 0.000 1.030 656 T CA -0.083 62.070 62.100 0.088 0.000 1.010 656 T CB -0.077 68.795 68.868 0.006 0.000 1.007 656 T HN 0.527 nan 8.240 nan 0.000 0.532 657 Y N 0.145 120.503 120.300 0.098 0.000 2.274 657 Y HA 0.022 4.604 4.550 0.052 0.000 0.290 657 Y C 2.073 178.084 175.900 0.185 0.000 1.145 657 Y CA 1.379 59.563 58.100 0.141 0.000 1.203 657 Y CB -0.878 37.631 38.460 0.081 0.000 0.984 657 Y HN 0.694 nan 8.280 nan 0.000 0.533 658 E N 0.858 120.642 120.200 -0.694 0.000 2.106 658 E HA -0.146 4.236 4.350 0.053 0.000 0.192 658 E C 1.972 178.506 176.600 -0.111 0.000 0.984 658 E CA 1.628 57.745 56.400 -0.472 0.000 0.806 658 E CB -0.143 29.246 29.700 -0.518 0.000 0.750 658 E HN 0.698 nan 8.360 nan 0.000 0.458 659 E N -0.372 119.801 120.200 -0.045 0.000 2.107 659 E HA -0.175 4.206 4.350 0.053 0.000 0.191 659 E C 1.693 178.337 176.600 0.073 0.000 0.982 659 E CA 0.681 57.093 56.400 0.019 0.000 0.809 659 E CB -0.137 29.584 29.700 0.035 0.000 0.756 659 E HN 0.284 nan 8.360 nan 0.000 0.459 660 Y N 1.406 121.737 120.300 0.051 0.000 2.145 660 Y HA -0.192 4.390 4.550 0.054 0.000 0.286 660 Y C 1.858 177.831 175.900 0.122 0.000 1.145 660 Y CA 1.424 59.582 58.100 0.098 0.000 1.148 660 Y CB -0.072 38.472 38.460 0.142 0.000 0.981 660 Y HN -0.049 nan 8.280 nan 0.000 0.507 661 L N -0.394 120.933 121.223 0.174 0.000 2.217 661 L HA 0.111 4.483 4.340 0.053 0.000 0.211 661 L C 1.087 178.016 176.870 0.098 0.000 1.107 661 L CA 0.640 55.599 54.840 0.197 0.000 0.783 661 L CB -1.073 41.219 42.059 0.389 0.000 0.919 661 L HN 0.455 nan 8.230 nan 0.000 0.442 662 G N -0.381 108.443 108.800 0.041 0.000 2.785 662 G HA2 -0.236 3.756 3.960 0.053 0.000 0.686 662 G HA3 -0.236 3.756 3.960 0.053 0.000 0.686 662 G C 0.604 175.532 174.900 0.047 0.000 1.155 662 G CA -0.126 44.985 45.100 0.019 0.000 0.760 662 G HN 0.210 nan 8.290 nan 0.000 0.624 663 T N -1.327 113.239 114.554 0.019 0.000 2.788 663 T HA -0.093 4.288 4.350 0.053 0.000 0.268 663 T C 1.803 176.519 174.700 0.027 0.000 1.044 663 T CA 2.092 64.201 62.100 0.015 0.000 1.139 663 T CB -0.122 68.747 68.868 0.001 0.000 0.867 663 T HN 0.884 nan 8.240 nan 0.000 0.454 664 E N -0.063 120.158 120.200 0.035 0.000 2.012 664 E HA -0.242 4.140 4.350 0.053 0.000 0.197 664 E C 2.080 178.729 176.600 0.082 0.000 1.007 664 E CA 1.356 57.782 56.400 0.042 0.000 0.816 664 E CB -0.416 29.303 29.700 0.033 0.000 0.762 664 E HN 0.568 nan 8.360 nan 0.000 0.451 665 Y N 0.939 121.215 120.300 -0.040 0.000 2.165 665 Y HA -0.210 4.373 4.550 0.055 0.000 0.286 665 Y C 2.140 178.017 175.900 -0.038 0.000 1.155 665 Y CA 1.296 59.370 58.100 -0.044 0.000 1.164 665 Y CB -0.540 37.895 38.460 -0.041 0.000 0.978 665 Y HN -0.041 nan 8.280 nan 0.000 0.513 666 V N -0.015 119.854 119.914 -0.075 0.000 2.392 666 V HA -0.335 3.817 4.120 0.053 0.000 0.249 666 V C 2.493 178.522 176.094 -0.109 0.000 1.059 666 V CA 2.599 64.843 62.300 -0.094 0.000 1.051 666 V CB -1.298 30.560 31.823 0.058 0.000 0.658 666 V HN 0.685 nan 8.190 nan 0.000 0.455 667 T N -1.940 112.577 114.554 -0.061 0.000 2.985 667 T HA 0.042 4.424 4.350 0.053 0.000 0.266 667 T C 1.887 176.534 174.700 -0.087 0.000 1.076 667 T CA 1.097 63.169 62.100 -0.046 0.000 1.135 667 T CB -0.197 68.661 68.868 -0.016 0.000 0.890 667 T HN 0.423 nan 8.240 nan 0.000 0.480 668 A N 2.087 124.840 122.820 -0.111 0.000 1.898 668 A HA 0.106 4.458 4.320 0.053 0.000 0.216 668 A C 2.315 179.776 177.584 -0.206 0.000 1.181 668 A CA 1.221 53.191 52.037 -0.112 0.000 0.620 668 A CB -0.653 18.324 19.000 -0.038 0.000 0.819 668 A HN 0.447 nan 8.150 nan 0.000 0.442 669 I N 0.254 120.584 120.570 -0.400 0.000 2.179 669 I HA -0.222 3.980 4.170 0.053 0.000 0.242 669 I C 2.948 178.838 176.117 -0.378 0.000 1.088 669 I CA 1.284 62.261 61.300 -0.539 0.000 1.357 669 I CB -1.760 35.582 38.000 -1.095 0.000 1.051 669 I HN 0.347 nan 8.210 nan 0.000 0.409 670 A N 1.076 123.730 122.820 -0.276 0.000 1.883 670 A HA -0.234 4.118 4.320 0.053 0.000 0.217 670 A C 2.159 179.714 177.584 -0.048 0.000 1.186 670 A CA 1.963 53.958 52.037 -0.069 0.000 0.624 670 A CB -0.824 18.194 19.000 0.030 0.000 0.822 670 A HN 0.431 nan 8.150 nan 0.000 0.444 671 N N -0.487 118.177 118.700 -0.060 0.000 2.205 671 N HA -0.139 4.633 4.740 0.053 0.000 0.186 671 N C 1.581 177.073 175.510 -0.030 0.000 1.015 671 N CA 1.528 54.557 53.050 -0.035 0.000 0.862 671 N CB -0.380 38.085 38.487 -0.037 0.000 0.986 671 N HN 0.449 nan 8.380 nan 0.000 0.429 672 L N 1.582 122.768 121.223 -0.062 0.000 2.095 672 L HA 0.016 4.388 4.340 0.053 0.000 0.204 672 L C 1.629 178.511 176.870 0.020 0.000 1.080 672 L CA 1.605 56.421 54.840 -0.040 0.000 0.759 672 L CB -0.256 41.743 42.059 -0.100 0.000 0.914 672 L HN -0.089 nan 8.230 nan 0.000 0.439 673 K N -0.400 119.999 120.400 -0.002 0.000 2.504 673 K HA -0.106 4.246 4.320 0.053 0.000 0.195 673 K C 1.659 178.298 176.600 0.066 0.000 1.036 673 K CA 0.542 56.856 56.287 0.046 0.000 0.984 673 K CB 0.019 32.540 32.500 0.034 0.000 0.788 673 K HN 0.322 nan 8.250 nan 0.000 0.488 674 K N -0.169 120.263 120.400 0.053 0.000 2.439 674 K HA -0.038 4.314 4.320 0.053 0.000 0.197 674 K C 1.707 178.346 176.600 0.065 0.000 1.041 674 K CA 0.523 56.840 56.287 0.050 0.000 0.970 674 K CB 0.075 32.595 32.500 0.034 0.000 0.773 674 K HN 0.124 nan 8.250 nan 0.000 0.479 675 c N 0.098 118.760 118.600 0.104 0.000 2.485 675 c HA 0.115 4.717 4.570 0.053 0.000 0.278 675 c C 1.530 175.697 174.090 0.127 0.000 1.356 675 c CA -0.051 56.355 56.329 0.130 0.000 1.747 675 c CB -0.199 42.454 42.510 0.238 0.000 2.001 675 c HN 0.297 nan 8.230 nan 0.000 0.501 682 E N 1.473 121.689 120.200 0.026 0.000 1.775 682 E HA 0.581 4.962 4.350 0.053 0.000 0.266 682 E C 0.231 176.829 176.600 -0.003 0.000 1.191 682 E CA 0.681 57.088 56.400 0.013 0.000 1.048 682 E CB 0.378 30.087 29.700 0.013 0.000 1.081 682 E HN 0.449 nan 8.360 nan 0.000 0.434 683 A N 1.791 124.597 122.820 -0.023 0.000 3.132 683 A HA 0.586 4.938 4.320 0.053 0.000 0.202 683 A C -0.046 177.498 177.584 -0.067 0.000 1.689 683 A CA 0.121 52.132 52.037 -0.044 0.000 1.770 683 A CB 0.315 19.287 19.000 -0.047 0.000 1.510 683 A HN 0.859 nan 8.150 nan 0.000 0.470 684 c N -0.952 117.581 118.600 -0.112 0.000 3.936 684 c HA 0.091 4.693 4.570 0.053 0.000 0.328 684 c C 1.136 175.120 174.090 -0.176 0.000 0.960 684 c CA -0.359 55.893 56.329 -0.128 0.000 2.667 684 c CB -2.405 40.078 42.510 -0.045 0.000 1.340 684 c HN 1.938 nan 8.230 nan 0.000 0.576 685 A N 3.629 126.240 122.820 -0.347 0.000 2.276 685 A HA 0.341 4.693 4.320 0.053 0.000 0.205 685 A C 0.551 177.852 177.584 -0.473 0.000 1.234 685 A CA 1.102 52.904 52.037 -0.393 0.000 0.797 685 A CB -0.273 18.470 19.000 -0.428 0.000 0.769 685 A HN 0.858 nan 8.150 nan 0.000 0.491 686 F N 0.000 119.937 119.950 -0.021 0.000 2.286 686 F HA 0.000 4.559 4.527 0.053 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574