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 3mjn_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 0.000 176.090 175.900 0.317 0.000 1.272 342 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 342 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 343 T N -0.294 114.777 114.554 0.863 0.000 7.058 343 T HA -0.270 4.068 4.350 -0.022 0.000 0.289 343 T C 0.227 175.064 174.700 0.228 0.000 2.142 343 T CA 1.599 63.885 62.100 0.310 0.000 3.531 343 T CB -0.709 68.266 68.868 0.178 0.000 1.423 343 T HN 0.664 nan 8.240 nan 0.000 1.040 344 R N 1.030 121.722 120.500 0.321 0.000 2.343 344 R HA 0.609 4.936 4.340 -0.022 0.000 0.320 344 R C -1.200 175.253 176.300 0.255 0.000 0.956 344 R CA -0.409 55.805 56.100 0.190 0.000 0.836 344 R CB 1.251 31.611 30.300 0.101 0.000 1.151 344 R HN 0.145 nan 8.270 nan 0.000 0.450 345 V N 5.540 125.548 119.914 0.157 0.000 2.495 345 V HA 0.347 4.454 4.120 -0.022 0.000 0.298 345 V C -0.496 175.655 176.094 0.095 0.000 1.031 345 V CA -0.833 61.572 62.300 0.176 0.000 0.871 345 V CB 2.016 33.959 31.823 0.200 0.000 0.988 345 V HN 0.532 nan 8.190 nan 0.000 0.432 346 V N 4.605 124.571 119.914 0.087 0.000 2.385 346 V HA 0.264 4.371 4.120 -0.022 0.000 0.269 346 V C -0.133 176.015 176.094 0.090 0.000 1.043 346 V CA -0.507 61.822 62.300 0.048 0.000 0.906 346 V CB 1.116 32.941 31.823 0.004 0.000 0.995 346 V HN 0.842 nan 8.190 nan 0.000 0.467 347 W N 5.051 126.292 121.300 -0.098 0.000 2.315 347 W HA 0.350 5.001 4.660 -0.015 0.000 0.316 347 W C -0.231 176.272 176.519 -0.027 0.000 1.211 347 W CA -0.619 56.701 57.345 -0.041 0.000 1.201 347 W CB 1.671 31.101 29.460 -0.049 0.000 1.184 347 W HN 0.561 nan 8.180 nan 0.000 0.544 348 c N 6.128 124.549 118.600 -0.299 0.000 2.246 348 c HA 0.663 5.220 4.570 -0.022 0.000 0.329 348 c C 0.477 174.554 174.090 -0.021 0.000 1.221 348 c CA -0.327 55.913 56.329 -0.150 0.000 1.697 348 c CB -1.131 41.240 42.510 -0.231 0.000 2.312 348 c HN 0.562 nan 8.230 nan 0.000 0.509 349 A N 5.376 128.250 122.820 0.091 0.000 2.309 349 A HA 0.610 4.917 4.320 -0.022 0.000 0.298 349 A C -0.334 177.263 177.584 0.022 0.000 1.165 349 A CA -0.261 51.848 52.037 0.121 0.000 0.821 349 A CB 0.567 19.652 19.000 0.141 0.000 1.102 349 A HN 0.806 nan 8.150 nan 0.000 0.500 350 V N 3.046 122.967 119.914 0.012 0.000 2.320 350 V HA 0.607 4.714 4.120 -0.022 0.000 0.265 350 V C 0.876 176.939 176.094 -0.051 0.000 1.048 350 V CA 0.894 63.165 62.300 -0.049 0.000 0.865 350 V CB -0.424 31.354 31.823 -0.076 0.000 1.043 350 V HN 1.898 nan 8.190 nan 0.000 0.474 351 G N 7.105 115.869 108.800 -0.060 0.000 2.746 351 G HA2 -0.097 3.850 3.960 -0.022 0.000 0.685 351 G HA3 -0.097 3.850 3.960 -0.022 0.000 0.685 351 G C -2.153 172.735 174.900 -0.019 0.000 1.350 351 G CA -0.362 44.703 45.100 -0.059 0.000 0.837 351 G HN 0.497 nan 8.290 nan 0.000 0.564 352 P HA 0.013 nan 4.420 nan 0.000 0.216 352 P C 1.596 178.909 177.300 0.021 0.000 1.153 352 P CA 1.800 64.900 63.100 -0.000 0.000 0.848 352 P CB 0.064 31.760 31.700 -0.006 0.000 0.787 353 E N -0.234 119.982 120.200 0.027 0.000 2.150 353 E HA -0.165 4.172 4.350 -0.022 0.000 0.193 353 E C 1.912 178.558 176.600 0.076 0.000 0.985 353 E CA 0.806 57.237 56.400 0.052 0.000 0.814 353 E CB -0.322 29.414 29.700 0.060 0.000 0.752 353 E HN 0.443 nan 8.360 nan 0.000 0.466 354 E N 0.851 121.098 120.200 0.077 0.000 2.152 354 E HA -0.195 4.142 4.350 -0.022 0.000 0.192 354 E C 2.145 178.814 176.600 0.115 0.000 0.983 354 E CA 0.542 57.009 56.400 0.112 0.000 0.818 354 E CB 0.004 29.772 29.700 0.113 0.000 0.758 354 E HN 0.263 nan 8.360 nan 0.000 0.467 355 Q N 1.566 121.412 119.800 0.076 0.000 2.020 355 Q HA -0.246 4.081 4.340 -0.022 0.000 0.202 355 Q C 2.182 178.216 176.000 0.056 0.000 0.982 355 Q CA 1.841 57.680 55.803 0.061 0.000 0.838 355 Q CB -0.006 28.750 28.738 0.029 0.000 0.899 355 Q HN -0.002 nan 8.270 nan 0.000 0.423 356 K N 0.701 121.131 120.400 0.051 0.000 2.044 356 K HA -0.238 4.069 4.320 -0.022 0.000 0.210 356 K C 2.128 178.767 176.600 0.066 0.000 1.049 356 K CA 1.946 58.261 56.287 0.046 0.000 0.927 356 K CB -0.165 32.362 32.500 0.044 0.000 0.713 356 K HN 0.070 nan 8.250 nan 0.000 0.443 357 K N 0.111 120.576 120.400 0.108 0.000 2.063 357 K HA -0.197 4.110 4.320 -0.022 0.000 0.208 357 K C 2.269 178.968 176.600 0.165 0.000 1.048 357 K CA 1.694 58.080 56.287 0.166 0.000 0.928 357 K CB -0.435 32.185 32.500 0.200 0.000 0.713 357 K HN 0.390 nan 8.250 nan 0.000 0.442 358 c N 1.386 120.086 118.600 0.168 0.000 2.429 358 c HA -0.079 4.478 4.570 -0.022 0.000 0.277 358 c C 2.583 176.683 174.090 0.016 0.000 1.262 358 c CA 1.137 57.573 56.329 0.177 0.000 1.733 358 c CB -0.779 41.843 42.510 0.187 0.000 2.010 358 c HN 0.558 nan 8.230 nan 0.000 0.483 359 Q N -0.285 119.507 119.800 -0.013 0.000 2.135 359 Q HA -0.262 4.065 4.340 -0.022 0.000 0.204 359 Q C 2.359 178.276 176.000 -0.138 0.000 0.981 359 Q CA 1.989 57.750 55.803 -0.070 0.000 0.856 359 Q CB -0.200 28.513 28.738 -0.040 0.000 0.902 359 Q HN 0.751 nan 8.270 nan 0.000 0.425 360 Q N -0.686 119.017 119.800 -0.161 0.000 2.050 360 Q HA -0.201 4.126 4.340 -0.022 0.000 0.202 360 Q C 1.789 177.410 176.000 -0.632 0.000 0.980 360 Q CA 1.330 56.949 55.803 -0.306 0.000 0.840 360 Q CB -0.296 28.301 28.738 -0.236 0.000 0.898 360 Q HN 0.474 nan 8.270 nan 0.000 0.424 361 W N 1.119 121.764 121.300 -1.092 0.000 2.338 361 W HA -0.193 4.463 4.660 -0.007 0.000 0.304 361 W C 2.487 178.615 176.519 -0.652 0.000 1.212 361 W CA 1.585 58.170 57.345 -1.265 0.000 1.264 361 W CB -0.884 28.138 29.460 -0.730 0.000 1.142 361 W HN 0.032 nan 8.180 nan 0.000 0.512 362 S N -0.140 115.323 115.700 -0.395 0.000 2.359 362 S HA -0.320 4.138 4.470 -0.022 0.000 0.224 362 S C 1.993 176.443 174.600 -0.250 0.000 1.035 362 S CA 2.007 59.985 58.200 -0.370 0.000 1.018 362 S CB -0.656 62.392 63.200 -0.253 0.000 0.876 362 S HN 0.519 nan 8.310 nan 0.000 0.448 363 Q N -0.175 119.494 119.800 -0.218 0.000 2.030 363 Q HA -0.159 4.168 4.340 -0.022 0.000 0.204 363 Q C 2.330 178.256 176.000 -0.124 0.000 0.986 363 Q CA 1.773 57.485 55.803 -0.150 0.000 0.843 363 Q CB -0.165 28.488 28.738 -0.141 0.000 0.904 363 Q HN 0.507 nan 8.270 nan 0.000 0.420 364 Q N -0.383 119.296 119.800 -0.201 0.000 2.291 364 Q HA -0.097 4.230 4.340 -0.022 0.000 0.205 364 Q C 2.002 178.078 176.000 0.126 0.000 0.970 364 Q CA 1.459 57.214 55.803 -0.080 0.000 0.876 364 Q CB -0.077 28.495 28.738 -0.277 0.000 0.935 364 Q HN 0.440 nan 8.270 nan 0.000 0.455 365 S N -1.097 114.612 115.700 0.014 0.000 2.562 365 S HA 0.177 4.634 4.470 -0.022 0.000 0.221 365 S C 1.339 175.988 174.600 0.081 0.000 0.975 365 S CA 0.523 58.808 58.200 0.141 0.000 0.918 365 S CB 0.033 63.214 63.200 -0.031 0.000 0.772 365 S HN 0.428 nan 8.310 nan 0.000 0.531 366 G N 1.849 110.666 108.800 0.029 0.000 2.221 366 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.265 366 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.265 366 G C 0.327 175.223 174.900 -0.007 0.000 1.041 366 G CA 0.109 45.221 45.100 0.020 0.000 0.807 366 G HN 0.597 nan 8.290 nan 0.000 0.502 367 Q N -2.466 117.303 119.800 -0.052 0.000 2.460 367 Q HA -0.226 4.101 4.340 -0.022 0.000 0.248 367 Q C 1.306 177.274 176.000 -0.053 0.000 0.847 367 Q CA 1.402 57.162 55.803 -0.071 0.000 1.214 367 Q CB -1.869 26.841 28.738 -0.046 0.000 1.523 367 Q HN 0.660 nan 8.270 nan 0.000 0.602 368 N N 0.119 118.800 118.700 -0.032 0.000 2.309 368 N HA -0.020 4.707 4.740 -0.022 0.000 0.182 368 N C 0.547 176.017 175.510 -0.067 0.000 1.018 368 N CA 0.843 53.894 53.050 0.001 0.000 0.876 368 N CB 0.374 38.907 38.487 0.077 0.000 0.972 368 N HN 0.143 nan 8.380 nan 0.000 0.434 369 V N 0.479 120.262 119.914 -0.219 0.000 2.604 369 V HA 0.425 4.532 4.120 -0.022 0.000 0.305 369 V C 0.221 176.121 176.094 -0.322 0.000 1.043 369 V CA -0.680 61.398 62.300 -0.370 0.000 0.888 369 V CB 1.835 33.090 31.823 -0.947 0.000 0.995 369 V HN 0.188 nan 8.190 nan 0.000 0.429 370 T N 0.478 114.914 114.554 -0.196 0.000 0.000 370 T HA 0.679 5.016 4.350 -0.022 0.000 0.000 370 T C -0.601 174.050 174.700 -0.082 0.000 0.000 370 T CA -0.722 61.294 62.100 -0.141 0.000 0.000 370 T CB 1.820 70.641 68.868 -0.080 0.000 0.000 370 T HN 0.611 nan 8.240 nan 0.000 0.000 371 c N 1.224 119.796 118.600 -0.046 0.000 2.441 371 c HA 0.926 5.483 4.570 -0.022 0.000 0.318 371 c C 0.447 174.538 174.090 0.001 0.000 1.222 371 c CA -0.765 55.570 56.329 0.009 0.000 1.474 371 c CB 0.263 42.779 42.510 0.010 0.000 2.125 371 c HN 1.197 nan 8.230 nan 0.000 0.479 372 A N 2.552 125.378 122.820 0.009 0.000 2.340 372 A HA 0.934 5.241 4.320 -0.022 0.000 0.331 372 A C -0.248 177.329 177.584 -0.013 0.000 1.140 372 A CA -0.240 51.785 52.037 -0.020 0.000 0.801 372 A CB 0.862 19.834 19.000 -0.046 0.000 1.234 372 A HN 0.807 nan 8.150 nan 0.000 0.469 373 T N 0.754 115.291 114.554 -0.027 0.000 2.861 373 T HA 0.744 5.081 4.350 -0.022 0.000 0.287 373 T C -0.222 174.445 174.700 -0.055 0.000 1.003 373 T CA 0.088 62.171 62.100 -0.029 0.000 0.977 373 T CB 1.688 70.545 68.868 -0.017 0.000 0.996 373 T HN 1.358 nan 8.240 nan 0.000 0.448 374 A N 1.083 123.861 122.820 -0.069 0.000 2.485 374 A HA 0.778 5.085 4.320 -0.022 0.000 0.292 374 A C 0.969 178.500 177.584 -0.089 0.000 1.147 374 A CA -0.682 51.303 52.037 -0.088 0.000 0.750 374 A CB 1.293 20.223 19.000 -0.118 0.000 1.331 374 A HN 0.649 nan 8.150 nan 0.000 0.419 375 S N -0.497 115.148 115.700 -0.092 0.000 2.470 375 S HA 0.102 4.559 4.470 -0.022 0.000 0.225 375 S C 0.906 175.434 174.600 -0.121 0.000 1.006 375 S CA 1.367 59.510 58.200 -0.096 0.000 0.934 375 S CB -0.195 62.958 63.200 -0.079 0.000 0.778 375 S HN 1.219 nan 8.310 nan 0.000 0.517 376 T N -2.783 111.695 114.554 -0.128 0.000 2.883 376 T HA 0.378 4.715 4.350 -0.022 0.000 0.296 376 T C 0.784 175.369 174.700 -0.191 0.000 1.117 376 T CA -0.562 61.451 62.100 -0.145 0.000 1.006 376 T CB 1.380 70.186 68.868 -0.103 0.000 1.191 376 T HN -0.178 nan 8.240 nan 0.000 0.508 377 T N 0.970 115.364 114.554 -0.267 0.000 2.777 377 T HA -0.059 4.278 4.350 -0.022 0.000 0.266 377 T C 1.333 175.820 174.700 -0.355 0.000 1.040 377 T CA 1.565 63.419 62.100 -0.410 0.000 1.141 377 T CB -0.581 67.763 68.868 -0.872 0.000 0.868 377 T HN 0.704 nan 8.240 nan 0.000 0.444 378 D N 1.420 121.663 120.400 -0.261 0.000 2.133 378 D HA -0.115 4.512 4.640 -0.022 0.000 0.195 378 D C 1.917 178.034 176.300 -0.305 0.000 0.997 378 D CA 1.097 55.013 54.000 -0.139 0.000 0.840 378 D CB -0.442 40.404 40.800 0.077 0.000 0.947 378 D HN 0.283 nan 8.370 nan 0.000 0.452 379 D N -0.554 119.697 120.400 -0.247 0.000 2.144 379 D HA -0.095 4.532 4.640 -0.022 0.000 0.199 379 D C 2.126 178.274 176.300 -0.253 0.000 0.984 379 D CA 0.480 54.326 54.000 -0.257 0.000 0.834 379 D CB -0.490 40.205 40.800 -0.175 0.000 0.955 379 D HN 0.210 nan 8.370 nan 0.000 0.465 380 c N 0.236 118.698 118.600 -0.231 0.000 2.425 380 c HA -0.058 4.499 4.570 -0.022 0.000 0.277 380 c C 2.794 176.741 174.090 -0.238 0.000 1.280 380 c CA 0.045 56.242 56.329 -0.220 0.000 1.744 380 c CB -0.924 41.457 42.510 -0.215 0.000 1.989 380 c HN 0.342 nan 8.230 nan 0.000 0.491 381 I N 0.011 120.426 120.570 -0.259 0.000 2.179 381 I HA -0.183 3.974 4.170 -0.022 0.000 0.242 381 I C 2.412 178.361 176.117 -0.280 0.000 1.088 381 I CA 1.391 62.552 61.300 -0.231 0.000 1.357 381 I CB -0.483 37.426 38.000 -0.151 0.000 1.051 381 I HN 0.129 nan 8.210 nan 0.000 0.409 382 V N 1.138 120.791 119.914 -0.434 0.000 2.332 382 V HA -0.290 3.817 4.120 -0.022 0.000 0.248 382 V C 2.398 178.345 176.094 -0.245 0.000 1.055 382 V CA 1.769 63.817 62.300 -0.420 0.000 1.038 382 V CB -0.535 30.960 31.823 -0.546 0.000 0.651 382 V HN 0.377 nan 8.190 nan 0.000 0.450 383 L N -0.512 120.582 121.223 -0.215 0.000 2.079 383 L HA -0.169 4.158 4.340 -0.022 0.000 0.210 383 L C 2.424 179.211 176.870 -0.138 0.000 1.081 383 L CA 1.138 55.883 54.840 -0.158 0.000 0.752 383 L CB -0.691 41.282 42.059 -0.144 0.000 0.896 383 L HN 0.222 nan 8.230 nan 0.000 0.433 384 V N -0.116 119.707 119.914 -0.152 0.000 2.379 384 V HA -0.250 3.857 4.120 -0.022 0.000 0.245 384 V C 2.396 178.432 176.094 -0.097 0.000 1.044 384 V CA 1.403 63.628 62.300 -0.126 0.000 1.036 384 V CB -0.328 31.409 31.823 -0.142 0.000 0.664 384 V HN 0.328 nan 8.190 nan 0.000 0.453 385 L N -0.345 120.816 121.223 -0.103 0.000 2.042 385 L HA -0.220 4.107 4.340 -0.022 0.000 0.210 385 L C 2.571 179.402 176.870 -0.065 0.000 1.076 385 L CA 1.740 56.536 54.840 -0.074 0.000 0.749 385 L CB -0.575 41.442 42.059 -0.071 0.000 0.893 385 L HN 0.286 nan 8.230 nan 0.000 0.432 386 K N -0.368 119.983 120.400 -0.081 0.000 2.288 386 K HA -0.021 4.286 4.320 -0.022 0.000 0.201 386 K C 1.277 177.842 176.600 -0.059 0.000 1.048 386 K CA 0.761 57.008 56.287 -0.068 0.000 0.956 386 K CB -0.024 32.429 32.500 -0.079 0.000 0.746 386 K HN 0.487 nan 8.250 nan 0.000 0.461 387 G N 1.590 110.352 108.800 -0.063 0.000 2.132 387 G HA2 -0.264 3.684 3.960 -0.022 0.000 0.234 387 G HA3 -0.264 3.684 3.960 -0.022 0.000 0.234 387 G C 0.386 175.251 174.900 -0.058 0.000 0.989 387 G CA 0.403 45.470 45.100 -0.055 0.000 0.676 387 G HN 0.435 nan 8.290 nan 0.000 0.522 388 E N -0.274 119.885 120.200 -0.068 0.000 2.385 388 E HA 0.471 4.808 4.350 -0.022 0.000 0.194 388 E C 1.274 177.834 176.600 -0.067 0.000 1.013 388 E CA 0.736 57.097 56.400 -0.065 0.000 0.866 388 E CB 0.412 30.071 29.700 -0.070 0.000 0.832 388 E HN 0.835 nan 8.360 nan 0.000 0.500 389 A N 0.399 123.171 122.820 -0.080 0.000 2.469 389 A HA 0.339 4.646 4.320 -0.022 0.000 0.299 389 A C -0.448 177.085 177.584 -0.085 0.000 1.098 389 A CA -0.730 51.255 52.037 -0.086 0.000 0.737 389 A CB 1.382 20.305 19.000 -0.128 0.000 1.312 389 A HN -0.120 nan 8.150 nan 0.000 0.414 390 D N -0.058 120.298 120.400 -0.074 0.000 2.323 390 D HA 0.394 5.021 4.640 -0.022 0.000 0.218 390 D C 0.609 176.824 176.300 -0.140 0.000 0.973 390 D CA 1.660 55.630 54.000 -0.050 0.000 0.890 390 D CB 0.679 41.512 40.800 0.056 0.000 1.011 390 D HN 0.807 nan 8.370 nan 0.000 0.499 391 A N 0.438 123.064 122.820 -0.323 0.000 2.604 391 A HA 0.673 4.980 4.320 -0.022 0.000 0.295 391 A C -1.576 175.304 177.584 -1.175 0.000 1.067 391 A CA -0.766 50.916 52.037 -0.591 0.000 0.683 391 A CB 1.306 20.014 19.000 -0.487 0.000 1.281 391 A HN 0.149 nan 8.150 nan 0.000 0.407 392 L N -1.010 119.615 121.223 -0.996 0.000 2.671 392 L HA 0.777 5.104 4.340 -0.022 0.000 0.259 392 L C -1.073 175.608 176.870 -0.315 0.000 1.021 392 L CA -0.970 53.319 54.840 -0.918 0.000 0.871 392 L CB 1.955 43.708 42.059 -0.510 0.000 1.472 392 L HN 0.629 nan 8.230 nan 0.000 0.410 393 N N 1.164 119.854 118.700 -0.015 0.000 2.455 393 N HA 0.707 5.434 4.740 -0.022 0.000 0.280 393 N C -1.525 174.028 175.510 0.072 0.000 1.055 393 N CA -0.211 52.912 53.050 0.122 0.000 0.961 393 N CB 1.078 39.619 38.487 0.090 0.000 1.121 393 N HN 0.706 nan 8.380 nan 0.000 0.476 394 L N 1.543 122.819 121.223 0.088 0.000 2.370 394 L HA 0.396 4.723 4.340 -0.022 0.000 0.266 394 L C -0.131 176.696 176.870 -0.072 0.000 1.002 394 L CA -1.230 53.651 54.840 0.069 0.000 0.818 394 L CB 1.902 44.029 42.059 0.114 0.000 1.325 394 L HN 0.588 nan 8.230 nan 0.000 0.418 395 D N 0.853 121.103 120.400 -0.252 0.000 2.382 395 D HA 0.113 4.740 4.640 -0.022 0.000 0.240 395 D C 1.290 177.617 176.300 0.045 0.000 1.146 395 D CA 0.590 54.292 54.000 -0.497 0.000 0.897 395 D CB 1.697 42.278 40.800 -0.365 0.000 1.197 395 D HN 0.618 nan 8.370 nan 0.000 0.432 396 G N 2.007 110.932 108.800 0.209 0.000 2.442 396 G HA2 -0.239 3.709 3.960 -0.022 0.000 0.219 396 G HA3 -0.239 3.709 3.960 -0.022 0.000 0.219 396 G C 1.413 176.550 174.900 0.395 0.000 1.141 396 G CA 0.728 46.052 45.100 0.374 0.000 0.763 396 G HN 0.634 nan 8.290 nan 0.000 0.554 397 G N -0.089 108.855 108.800 0.240 0.000 2.442 397 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.219 397 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.219 397 G C 1.573 176.545 174.900 0.120 0.000 1.141 397 G CA 1.027 46.191 45.100 0.107 0.000 0.763 397 G HN 0.460 nan 8.290 nan 0.000 0.554 398 Y N 0.221 120.621 120.300 0.167 0.000 2.475 398 Y HA 0.267 4.803 4.550 -0.023 0.000 0.289 398 Y C 2.595 178.568 175.900 0.123 0.000 1.121 398 Y CA -0.473 57.701 58.100 0.123 0.000 1.257 398 Y CB -0.212 38.285 38.460 0.062 0.000 1.026 398 Y HN 0.138 nan 8.280 nan 0.000 0.555 399 I N -1.205 119.554 120.570 0.315 0.000 2.454 399 I HA -0.337 3.820 4.170 -0.022 0.000 0.254 399 I C 2.184 178.440 176.117 0.232 0.000 1.156 399 I CA 1.435 62.885 61.300 0.250 0.000 1.433 399 I CB -0.342 37.848 38.000 0.315 0.000 1.082 399 I HN 0.204 nan 8.210 nan 0.000 0.432 400 Y N 1.607 122.011 120.300 0.174 0.000 2.184 400 Y HA -0.246 4.291 4.550 -0.022 0.000 0.290 400 Y C 2.677 178.563 175.900 -0.023 0.000 1.129 400 Y CA 2.079 60.257 58.100 0.130 0.000 1.144 400 Y CB -0.428 38.094 38.460 0.103 0.000 0.995 400 Y HN 0.023 nan 8.280 nan 0.000 0.513 401 T N 0.830 115.474 114.554 0.151 0.000 2.607 401 T HA -0.285 4.052 4.350 -0.022 0.000 0.267 401 T C 2.093 176.746 174.700 -0.078 0.000 1.049 401 T CA 1.888 64.016 62.100 0.047 0.000 1.162 401 T CB -0.940 68.055 68.868 0.212 0.000 0.863 401 T HN 0.501 nan 8.240 nan 0.000 0.424 402 A N 1.186 123.986 122.820 -0.034 0.000 1.972 402 A HA 0.095 4.402 4.320 -0.022 0.000 0.219 402 A C 2.592 180.018 177.584 -0.264 0.000 1.169 402 A CA 1.891 53.878 52.037 -0.083 0.000 0.635 402 A CB -1.247 17.730 19.000 -0.039 0.000 0.810 402 A HN 0.541 nan 8.150 nan 0.000 0.446 403 G N -0.566 107.899 108.800 -0.558 0.000 2.421 403 G HA2 -0.130 3.817 3.960 -0.022 0.000 0.217 403 G HA3 -0.130 3.817 3.960 -0.022 0.000 0.217 403 G C 1.575 175.849 174.900 -1.042 0.000 1.143 403 G CA 0.741 45.148 45.100 -1.155 0.000 0.784 403 G HN 0.534 nan 8.290 nan 0.000 0.541 404 K N -0.238 119.687 120.400 -0.792 0.000 2.283 404 K HA -0.015 4.292 4.320 -0.022 0.000 0.202 404 K C 1.785 178.249 176.600 -0.228 0.000 1.048 404 K CA 0.644 56.681 56.287 -0.418 0.000 0.948 404 K CB -0.142 32.135 32.500 -0.373 0.000 0.742 404 K HN 0.309 nan 8.250 nan 0.000 0.458 405 c N 0.382 118.864 118.600 -0.198 0.000 2.697 405 c HA 0.210 4.767 4.570 -0.022 0.000 0.267 405 c C 1.423 175.466 174.090 -0.078 0.000 1.278 405 c CA 0.195 56.476 56.329 -0.080 0.000 1.708 405 c CB -0.791 41.726 42.510 0.012 0.000 1.860 405 c HN 0.749 nan 8.230 nan 0.000 0.589 406 G N 0.662 109.387 108.800 -0.125 0.000 2.141 406 G HA2 -0.192 3.756 3.960 -0.022 0.000 0.231 406 G HA3 -0.192 3.756 3.960 -0.022 0.000 0.231 406 G C 0.017 174.884 174.900 -0.056 0.000 0.984 406 G CA -0.277 44.781 45.100 -0.069 0.000 0.660 406 G HN 0.491 nan 8.290 nan 0.000 0.525 407 L N 0.503 121.672 121.223 -0.090 0.000 2.418 407 L HA 0.663 4.990 4.340 -0.022 0.000 0.265 407 L C 1.035 177.886 176.870 -0.031 0.000 1.143 407 L CA -0.658 54.147 54.840 -0.058 0.000 0.809 407 L CB 1.357 43.374 42.059 -0.070 0.000 1.124 407 L HN 0.317 nan 8.230 nan 0.000 0.456 408 V N -0.363 119.553 119.914 0.004 0.000 2.823 408 V HA 0.584 4.692 4.120 -0.022 0.000 0.312 408 V C -2.584 173.523 176.094 0.022 0.000 1.072 408 V CA -2.419 59.908 62.300 0.044 0.000 0.937 408 V CB 1.583 33.441 31.823 0.059 0.000 1.013 408 V HN 0.537 nan 8.190 nan 0.000 0.430 409 P HA 0.236 nan 4.420 nan 0.000 0.271 409 P C 0.259 177.541 177.300 -0.030 0.000 1.220 409 P CA 0.167 63.215 63.100 -0.085 0.000 0.768 409 P CB 1.796 33.343 31.700 -0.256 0.000 0.848 410 V N 3.583 123.495 119.914 -0.003 0.000 2.911 410 V HA 0.221 4.328 4.120 -0.022 0.000 0.237 410 V C 0.851 176.988 176.094 0.071 0.000 1.156 410 V CA 0.858 63.190 62.300 0.054 0.000 1.180 410 V CB -0.020 31.859 31.823 0.093 0.000 0.932 410 V HN 0.399 nan 8.190 nan 0.000 0.483 411 L N -0.543 120.730 121.223 0.084 0.000 2.506 411 L HA 0.789 5.116 4.340 -0.022 0.000 0.257 411 L C -0.950 175.989 176.870 0.115 0.000 0.964 411 L CA -0.466 54.443 54.840 0.114 0.000 0.836 411 L CB 2.159 44.321 42.059 0.172 0.000 1.384 411 L HN 0.119 nan 8.230 nan 0.000 0.410 412 A N 1.320 124.214 122.820 0.123 0.000 2.340 412 A HA 0.621 4.929 4.320 -0.022 0.000 0.331 412 A C -0.557 177.118 177.584 0.152 0.000 1.140 412 A CA -0.527 51.609 52.037 0.166 0.000 0.801 412 A CB 0.959 20.108 19.000 0.249 0.000 1.234 412 A HN 0.737 nan 8.150 nan 0.000 0.469 413 E N 1.003 121.312 120.200 0.182 0.000 2.415 413 E HA 0.048 4.386 4.350 -0.022 0.000 0.263 413 E C -0.759 175.851 176.600 0.017 0.000 0.995 413 E CA 0.240 56.681 56.400 0.068 0.000 0.915 413 E CB 0.382 30.147 29.700 0.108 0.000 0.951 413 E HN 0.474 nan 8.360 nan 0.000 0.449 414 N N 2.447 121.097 118.700 -0.083 0.000 2.399 414 N HA 0.165 4.892 4.740 -0.022 0.000 0.284 414 N C -1.014 174.415 175.510 -0.135 0.000 1.025 414 N CA -0.599 52.404 53.050 -0.078 0.000 0.885 414 N CB 0.999 39.447 38.487 -0.065 0.000 1.339 414 N HN 0.432 nan 8.380 nan 0.000 0.487 415 R N 1.127 121.560 120.500 -0.112 0.000 2.705 415 R HA 0.529 4.856 4.340 -0.022 0.000 0.246 415 R C -0.409 175.826 176.300 -0.109 0.000 1.142 415 R CA -0.734 55.286 56.100 -0.134 0.000 1.114 415 R CB 0.831 31.047 30.300 -0.140 0.000 1.256 415 R HN 0.137 nan 8.270 nan 0.000 0.536 416 K N 0.802 121.135 120.400 -0.112 0.000 2.543 416 K HA -0.002 4.305 4.320 -0.022 0.000 0.279 416 K C -0.892 175.658 176.600 -0.084 0.000 1.001 416 K CA 0.939 57.169 56.287 -0.095 0.000 1.088 416 K CB 0.430 32.868 32.500 -0.104 0.000 0.863 416 K HN 0.466 nan 8.250 nan 0.000 0.488 417 S N 0.697 116.360 115.700 -0.060 0.000 2.548 417 S HA 0.223 4.680 4.470 -0.022 0.000 0.286 417 S C 0.470 175.049 174.600 -0.034 0.000 1.098 417 S CA -0.807 57.370 58.200 -0.040 0.000 0.930 417 S CB 1.920 65.116 63.200 -0.006 0.000 1.070 417 S HN 0.692 nan 8.310 nan 0.000 0.480 418 S N 1.630 117.310 115.700 -0.034 0.000 2.460 418 S HA 0.220 4.677 4.470 -0.022 0.000 0.226 418 S C 0.684 175.269 174.600 -0.026 0.000 1.057 418 S CA 0.012 58.190 58.200 -0.037 0.000 0.948 418 S CB -0.173 62.996 63.200 -0.051 0.000 0.822 418 S HN 0.582 nan 8.310 nan 0.000 0.512 419 K N 0.287 120.680 120.400 -0.012 0.000 2.138 419 K HA 0.187 4.494 4.320 -0.022 0.000 0.251 419 K C -0.198 176.431 176.600 0.048 0.000 1.015 419 K CA -0.010 56.257 56.287 -0.033 0.000 0.917 419 K CB 0.068 32.545 32.500 -0.038 0.000 1.021 419 K HN 0.380 nan 8.250 nan 0.000 0.485 420 H N -1.103 117.950 119.070 -0.028 0.000 3.612 420 H HA -0.229 4.314 4.556 -0.022 0.000 0.212 420 H C 1.333 176.646 175.328 -0.024 0.000 1.041 420 H CA 1.282 57.316 56.048 -0.024 0.000 1.205 420 H CB -1.635 28.113 29.762 -0.023 0.000 1.159 420 H HN 0.731 nan 8.280 nan 0.000 0.323 421 S N -1.657 114.074 115.700 0.052 0.000 2.420 421 S HA -0.254 4.203 4.470 -0.022 0.000 0.237 421 S C 2.295 176.904 174.600 0.015 0.000 1.023 421 S CA 1.456 59.669 58.200 0.022 0.000 0.991 421 S CB -0.188 63.009 63.200 -0.004 0.000 0.792 421 S HN 0.463 nan 8.310 nan 0.000 0.488 422 S N 0.961 116.669 115.700 0.013 0.000 2.370 422 S HA 0.108 4.565 4.470 -0.022 0.000 0.226 422 S C 0.759 175.370 174.600 0.020 0.000 1.033 422 S CA 0.506 58.711 58.200 0.009 0.000 1.011 422 S CB -0.690 62.511 63.200 0.002 0.000 0.852 422 S HN 0.555 nan 8.310 nan 0.000 0.457 423 L N 2.003 123.250 121.223 0.041 0.000 2.439 423 L HA 0.178 4.505 4.340 -0.022 0.000 0.269 423 L C 0.189 177.073 176.870 0.023 0.000 1.179 423 L CA -0.446 54.418 54.840 0.040 0.000 0.828 423 L CB 0.288 42.387 42.059 0.066 0.000 1.106 423 L HN 0.224 nan 8.230 nan 0.000 0.467 424 D N 0.787 121.196 120.400 0.015 0.000 2.455 424 D HA -0.051 4.576 4.640 -0.022 0.000 0.241 424 D C 0.984 177.285 176.300 0.003 0.000 1.138 424 D CA -0.023 53.982 54.000 0.007 0.000 0.877 424 D CB 1.122 41.926 40.800 0.008 0.000 1.187 424 D HN 0.611 nan 8.370 nan 0.000 0.451 425 c N 3.253 121.850 118.600 -0.005 0.000 2.391 425 c HA -0.183 4.374 4.570 -0.022 0.000 0.276 425 c C 2.482 176.565 174.090 -0.011 0.000 1.217 425 c CA 1.062 57.381 56.329 -0.016 0.000 1.766 425 c CB -0.896 41.598 42.510 -0.026 0.000 2.046 425 c HN 0.644 nan 8.230 nan 0.000 0.475 426 V N 0.727 120.642 119.914 0.002 0.000 2.720 426 V HA -0.142 3.965 4.120 -0.022 0.000 0.256 426 V C 2.070 178.173 176.094 0.015 0.000 1.082 426 V CA 1.992 64.300 62.300 0.014 0.000 1.101 426 V CB -0.539 31.299 31.823 0.025 0.000 0.693 426 V HN 0.627 nan 8.190 nan 0.000 0.479 427 L N -1.382 119.847 121.223 0.009 0.000 2.638 427 L HA 0.226 4.553 4.340 -0.022 0.000 0.232 427 L C 1.382 178.246 176.870 -0.010 0.000 1.099 427 L CA 0.023 54.868 54.840 0.008 0.000 0.883 427 L CB 0.021 42.089 42.059 0.014 0.000 1.136 427 L HN 0.100 nan 8.230 nan 0.000 0.492 428 R N 2.296 122.780 120.500 -0.026 0.000 2.489 428 R HA 0.157 4.484 4.340 -0.022 0.000 0.287 428 R C -2.255 173.974 176.300 -0.119 0.000 1.053 428 R CA -1.536 54.518 56.100 -0.077 0.000 1.036 428 R CB 0.573 30.837 30.300 -0.060 0.000 0.966 428 R HN -0.151 nan 8.270 nan 0.000 0.432 429 P HA 0.002 nan 4.420 nan 0.000 0.269 429 P C -0.644 176.559 177.300 -0.160 0.000 1.209 429 P CA -0.067 62.922 63.100 -0.185 0.000 0.776 429 P CB 0.617 32.153 31.700 -0.272 0.000 0.876 430 T N -1.557 112.955 114.554 -0.069 0.000 2.907 430 T HA 0.183 4.520 4.350 -0.022 0.000 0.298 430 T C 0.839 175.495 174.700 -0.074 0.000 1.017 430 T CA -0.359 61.717 62.100 -0.040 0.000 1.118 430 T CB 0.794 69.690 68.868 0.047 0.000 0.948 430 T HN 0.370 nan 8.240 nan 0.000 0.531 431 E N 1.484 121.645 120.200 -0.065 0.000 2.216 431 E HA 0.345 4.682 4.350 -0.022 0.000 0.192 431 E C 1.057 177.601 176.600 -0.092 0.000 0.973 431 E CA 0.150 56.505 56.400 -0.074 0.000 0.851 431 E CB 0.026 29.691 29.700 -0.060 0.000 0.804 431 E HN 1.108 nan 8.360 nan 0.000 0.477 432 G N 1.180 109.935 108.800 -0.075 0.000 2.712 432 G HA2 -0.185 3.762 3.960 -0.022 0.000 0.686 432 G HA3 -0.185 3.762 3.960 -0.022 0.000 0.686 432 G C -0.777 174.058 174.900 -0.109 0.000 1.181 432 G CA -0.399 44.615 45.100 -0.144 0.000 0.762 432 G HN 0.210 nan 8.290 nan 0.000 0.641 433 Y N -0.897 119.323 120.300 -0.133 0.000 2.568 433 Y HA 0.850 5.390 4.550 -0.018 0.000 0.327 433 Y C 0.372 176.169 175.900 -0.171 0.000 1.163 433 Y CA -1.940 56.066 58.100 -0.157 0.000 1.219 433 Y CB 1.215 39.576 38.460 -0.165 0.000 1.308 433 Y HN 0.543 nan 8.280 nan 0.000 0.503 434 L N 2.762 123.984 121.223 -0.002 0.000 2.264 434 L HA 0.650 4.977 4.340 -0.022 0.000 0.289 434 L C -0.014 176.895 176.870 0.065 0.000 1.044 434 L CA -1.160 53.611 54.840 -0.115 0.000 0.807 434 L CB 1.310 43.263 42.059 -0.176 0.000 1.192 434 L HN 0.907 nan 8.230 nan 0.000 0.425 435 A N 4.431 127.279 122.820 0.048 0.000 2.354 435 A HA 0.590 4.897 4.320 -0.022 0.000 0.281 435 A C -0.117 177.579 177.584 0.186 0.000 1.174 435 A CA -0.403 51.730 52.037 0.160 0.000 0.828 435 A CB 0.491 19.558 19.000 0.112 0.000 1.099 435 A HN 0.571 nan 8.150 nan 0.000 0.516 436 V N -0.378 119.665 119.914 0.215 0.000 3.001 436 V HA 0.941 5.048 4.120 -0.022 0.000 0.314 436 V C 0.051 176.294 176.094 0.249 0.000 1.099 436 V CA -0.574 61.849 62.300 0.206 0.000 0.989 436 V CB 1.554 33.471 31.823 0.157 0.000 1.040 436 V HN 1.495 nan 8.190 nan 0.000 0.434 437 A N 2.732 125.691 122.820 0.232 0.000 2.271 437 A HA 0.831 5.138 4.320 -0.022 0.000 0.317 437 A C -0.510 177.111 177.584 0.063 0.000 1.245 437 A CA -0.586 51.529 52.037 0.129 0.000 0.857 437 A CB 0.972 20.179 19.000 0.344 0.000 1.175 437 A HN 1.324 nan 8.150 nan 0.000 0.512 438 V N 3.417 123.320 119.914 -0.019 0.000 2.513 438 V HA 0.681 4.788 4.120 -0.022 0.000 0.299 438 V C 0.232 176.363 176.094 0.062 0.000 1.035 438 V CA -0.462 61.885 62.300 0.079 0.000 0.889 438 V CB 1.184 33.093 31.823 0.144 0.000 0.988 438 V HN 1.041 nan 8.190 nan 0.000 0.440 439 V N 1.412 121.409 119.914 0.138 0.000 3.141 439 V HA 0.766 4.873 4.120 -0.022 0.000 0.312 439 V C -0.610 175.581 176.094 0.161 0.000 1.157 439 V CA -1.392 60.971 62.300 0.104 0.000 1.041 439 V CB 2.081 33.934 31.823 0.051 0.000 1.071 439 V HN 0.653 nan 8.190 nan 0.000 0.441 440 K N 1.278 121.699 120.400 0.035 0.000 2.249 440 K HA 0.339 4.646 4.320 -0.022 0.000 0.280 440 K C 1.043 177.584 176.600 -0.097 0.000 1.033 440 K CA -0.010 56.206 56.287 -0.118 0.000 0.946 440 K CB 1.157 33.563 32.500 -0.156 0.000 1.005 440 K HN 0.828 nan 8.250 nan 0.000 0.469 441 K N 2.642 122.953 120.400 -0.149 0.000 2.074 441 K HA -0.220 4.087 4.320 -0.022 0.000 0.209 441 K C 1.365 177.919 176.600 -0.076 0.000 1.048 441 K CA 1.831 58.065 56.287 -0.088 0.000 0.926 441 K CB -0.101 32.335 32.500 -0.106 0.000 0.713 441 K HN 0.697 nan 8.250 nan 0.000 0.444 442 A N 1.331 124.089 122.820 -0.104 0.000 2.131 442 A HA -0.131 4.176 4.320 -0.022 0.000 0.220 442 A C 1.207 178.758 177.584 -0.056 0.000 1.158 442 A CA 0.993 52.984 52.037 -0.078 0.000 0.665 442 A CB -0.364 18.581 19.000 -0.092 0.000 0.795 442 A HN 0.322 nan 8.150 nan 0.000 0.460 443 N N 1.592 120.261 118.700 -0.053 0.000 3.245 443 N HA 0.101 4.828 4.740 -0.022 0.000 0.296 443 N C -0.776 174.724 175.510 -0.017 0.000 1.254 443 N CA 0.039 53.069 53.050 -0.033 0.000 1.190 443 N CB -0.225 38.243 38.487 -0.032 0.000 1.460 443 N HN 0.542 nan 8.380 nan 0.000 0.538 444 E N -0.719 119.471 120.200 -0.016 0.000 2.398 444 E HA 0.227 4.564 4.350 -0.022 0.000 0.263 444 E C 1.008 177.610 176.600 0.003 0.000 1.046 444 E CA 0.265 56.661 56.400 -0.006 0.000 0.908 444 E CB 0.480 30.175 29.700 -0.009 0.000 0.963 444 E HN 0.479 nan 8.360 nan 0.000 0.431 445 G N 1.858 110.665 108.800 0.012 0.000 2.166 445 G HA2 -0.288 3.659 3.960 -0.022 0.000 0.260 445 G HA3 -0.288 3.659 3.960 -0.022 0.000 0.260 445 G C -0.135 174.778 174.900 0.023 0.000 0.986 445 G CA 0.225 45.336 45.100 0.018 0.000 0.683 445 G HN 0.336 nan 8.290 nan 0.000 0.527 446 L N 2.487 123.725 121.223 0.026 0.000 2.278 446 L HA 0.731 5.058 4.340 -0.022 0.000 0.287 446 L C 0.826 177.736 176.870 0.067 0.000 1.072 446 L CA 0.477 55.339 54.840 0.036 0.000 0.819 446 L CB 0.855 42.930 42.059 0.027 0.000 1.176 446 L HN 0.513 nan 8.230 nan 0.000 0.435 447 T N 0.709 115.313 114.554 0.084 0.000 2.858 447 T HA 0.183 4.520 4.350 -0.022 0.000 0.285 447 T C 0.772 175.589 174.700 0.196 0.000 1.052 447 T CA -0.573 61.613 62.100 0.144 0.000 1.009 447 T CB 0.432 69.381 68.868 0.136 0.000 1.241 447 T HN 0.690 nan 8.240 nan 0.000 0.542 448 W N 1.286 122.645 121.300 0.098 0.000 2.325 448 W HA -0.164 4.482 4.660 -0.022 0.000 0.299 448 W C 0.882 177.483 176.519 0.138 0.000 1.215 448 W CA 1.648 59.073 57.345 0.132 0.000 1.244 448 W CB -0.354 29.170 29.460 0.107 0.000 1.140 448 W HN 0.643 nan 8.180 nan 0.000 0.523 449 N N 0.209 119.012 118.700 0.172 0.000 2.521 449 N HA -0.093 4.634 4.740 -0.022 0.000 0.188 449 N C 0.964 176.478 175.510 0.006 0.000 1.146 449 N CA 1.364 54.463 53.050 0.081 0.000 0.893 449 N CB -0.031 38.533 38.487 0.129 0.000 0.975 449 N HN 0.118 nan 8.380 nan 0.000 0.451 450 S N -0.986 114.706 115.700 -0.013 0.000 2.843 450 S HA 0.300 4.757 4.470 -0.022 0.000 0.249 450 S C 1.128 175.685 174.600 -0.072 0.000 1.047 450 S CA -0.499 57.676 58.200 -0.040 0.000 1.042 450 S CB -0.375 62.819 63.200 -0.010 0.000 0.936 450 S HN 0.057 nan 8.310 nan 0.000 0.531 451 L N 0.687 121.849 121.223 -0.102 0.000 2.313 451 L HA 0.208 4.535 4.340 -0.022 0.000 0.214 451 L C 1.505 178.185 176.870 -0.315 0.000 1.119 451 L CA 0.497 55.309 54.840 -0.046 0.000 0.809 451 L CB -0.145 41.950 42.059 0.061 0.000 0.933 451 L HN 0.323 nan 8.230 nan 0.000 0.449 452 K N 1.312 121.319 120.400 -0.655 0.000 2.491 452 K HA -0.126 4.181 4.320 -0.022 0.000 0.279 452 K C -0.109 176.166 176.600 -0.542 0.000 1.026 452 K CA 0.592 56.211 56.287 -1.115 0.000 1.070 452 K CB 0.337 32.337 32.500 -0.834 0.000 0.887 452 K HN 0.129 nan 8.250 nan 0.000 0.481 453 D N 1.127 121.236 120.400 -0.486 0.000 3.028 453 D HA -0.152 4.475 4.640 -0.022 0.000 0.207 453 D C -0.319 175.966 176.300 -0.025 0.000 1.100 453 D CA 1.181 55.074 54.000 -0.180 0.000 0.995 453 D CB -0.308 40.402 40.800 -0.151 0.000 1.108 453 D HN 0.471 nan 8.370 nan 0.000 0.421 454 K N 0.567 121.008 120.400 0.069 0.000 2.179 454 K HA 0.424 4.731 4.320 -0.022 0.000 0.238 454 K C 0.859 177.608 176.600 0.248 0.000 1.033 454 K CA -0.262 56.120 56.287 0.157 0.000 0.926 454 K CB 0.807 33.402 32.500 0.158 0.000 1.151 454 K HN 0.007 nan 8.250 nan 0.000 0.492 455 K N 0.994 121.446 120.400 0.087 0.000 2.183 455 K HA 0.261 4.568 4.320 -0.022 0.000 0.274 455 K C -0.184 176.315 176.600 -0.169 0.000 1.009 455 K CA -0.398 55.891 56.287 0.002 0.000 0.888 455 K CB 1.290 33.776 32.500 -0.022 0.000 1.078 455 K HN 0.683 nan 8.250 nan 0.000 0.459 456 S N 0.615 116.135 115.700 -0.302 0.000 2.566 456 S HA 0.552 5.009 4.470 -0.022 0.000 0.298 456 S C -0.539 173.880 174.600 -0.302 0.000 1.083 456 S CA -0.871 57.016 58.200 -0.521 0.000 0.978 456 S CB 1.141 63.641 63.200 -1.167 0.000 1.073 456 S HN 0.611 nan 8.310 nan 0.000 0.491 457 c N 3.351 121.718 118.600 -0.387 0.000 2.322 457 c HA 0.638 5.196 4.570 -0.022 0.000 0.324 457 c C -0.318 173.640 174.090 -0.221 0.000 1.249 457 c CA -0.621 55.575 56.329 -0.222 0.000 1.453 457 c CB -0.658 41.719 42.510 -0.222 0.000 2.145 457 c HN 0.886 nan 8.230 nan 0.000 0.466 458 H N 1.231 120.406 119.070 0.175 0.000 2.569 458 H HA 0.269 4.812 4.556 -0.022 0.000 0.357 458 H C 1.067 176.473 175.328 0.130 0.000 1.153 458 H CA -0.024 56.173 56.048 0.247 0.000 1.193 458 H CB 1.940 31.910 29.762 0.346 0.000 1.602 458 H HN 0.698 nan 8.280 nan 0.000 0.523 459 T N 0.182 114.842 114.554 0.177 0.000 2.720 459 T HA 0.107 4.444 4.350 -0.022 0.000 0.268 459 T C 0.824 175.448 174.700 -0.126 0.000 1.037 459 T CA 0.840 62.895 62.100 -0.076 0.000 1.144 459 T CB 0.149 68.872 68.868 -0.242 0.000 0.864 459 T HN 0.752 nan 8.240 nan 0.000 0.444 460 A N -0.518 122.319 122.820 0.028 0.000 2.571 460 A HA 0.531 4.838 4.320 -0.022 0.000 0.296 460 A C -0.703 176.840 177.584 -0.069 0.000 1.005 460 A CA -0.797 51.269 52.037 0.047 0.000 0.682 460 A CB 0.578 19.669 19.000 0.150 0.000 1.292 460 A HN 0.318 nan 8.150 nan 0.000 0.420 461 V N 2.380 122.100 119.914 -0.322 0.000 2.694 461 V HA 0.252 4.359 4.120 -0.022 0.000 0.306 461 V C 0.914 176.694 176.094 -0.524 0.000 1.054 461 V CA 2.100 63.857 62.300 -0.904 0.000 1.161 461 V CB 0.498 31.734 31.823 -0.978 0.000 0.916 461 V HN 1.124 nan 8.190 nan 0.000 0.490 462 D N 1.348 121.398 120.400 -0.583 0.000 2.911 462 D HA -0.145 4.482 4.640 -0.022 0.000 0.199 462 D C 0.546 176.681 176.300 -0.275 0.000 1.041 462 D CA 1.164 55.020 54.000 -0.240 0.000 1.013 462 D CB -0.551 40.144 40.800 -0.175 0.000 1.093 462 D HN 0.697 nan 8.370 nan 0.000 0.431 463 R N 0.007 120.394 120.500 -0.188 0.000 2.532 463 R HA 0.488 4.815 4.340 -0.022 0.000 0.272 463 R C 1.570 177.922 176.300 0.086 0.000 1.032 463 R CA 0.010 56.009 56.100 -0.168 0.000 1.089 463 R CB 0.671 30.867 30.300 -0.173 0.000 1.098 463 R HN -0.072 nan 8.270 nan 0.000 0.526 464 T N 1.152 115.791 114.554 0.141 0.000 2.614 464 T HA -0.210 4.127 4.350 -0.022 0.000 0.263 464 T C 1.805 176.615 174.700 0.184 0.000 1.055 464 T CA 1.849 64.061 62.100 0.187 0.000 1.162 464 T CB -0.221 68.699 68.868 0.087 0.000 0.863 464 T HN 0.737 nan 8.240 nan 0.000 0.414 465 A N 1.073 124.063 122.820 0.283 0.000 1.929 465 A HA 0.236 4.544 4.320 -0.022 0.000 0.216 465 A C 2.555 180.316 177.584 0.296 0.000 1.176 465 A CA 1.643 53.869 52.037 0.315 0.000 0.628 465 A CB -1.122 18.176 19.000 0.496 0.000 0.816 465 A HN 0.531 nan 8.150 nan 0.000 0.444 466 G N -2.879 106.086 108.800 0.275 0.000 2.551 466 G HA2 -0.007 3.941 3.960 -0.022 0.000 0.216 466 G HA3 -0.007 3.941 3.960 -0.022 0.000 0.216 466 G C 1.245 176.399 174.900 0.422 0.000 1.137 466 G CA 0.890 46.194 45.100 0.339 0.000 0.798 466 G HN 0.610 nan 8.290 nan 0.000 0.536 467 W N -0.269 121.051 121.300 0.034 0.000 5.029 467 W HA 0.084 4.730 4.660 -0.023 0.000 0.184 467 W C 1.464 177.908 176.519 -0.125 0.000 1.092 467 W CA 0.153 57.447 57.345 -0.085 0.000 2.098 467 W CB -0.232 29.142 29.460 -0.143 0.000 0.777 467 W HN 0.046 nan 8.180 nan 0.000 1.010 468 N N 1.629 120.390 118.700 0.101 0.000 2.104 468 N HA -0.178 4.549 4.740 -0.022 0.000 0.190 468 N C 1.523 176.997 175.510 -0.061 0.000 1.024 468 N CA 2.189 55.246 53.050 0.013 0.000 0.853 468 N CB -0.674 37.903 38.487 0.149 0.000 1.008 468 N HN 0.089 nan 8.380 nan 0.000 0.424 469 I N 1.563 122.136 120.570 0.005 0.000 2.110 469 I HA -0.117 4.040 4.170 -0.022 0.000 0.236 469 I C -0.646 175.418 176.117 -0.088 0.000 1.068 469 I CA 1.162 62.457 61.300 -0.009 0.000 1.333 469 I CB -2.434 35.581 38.000 0.026 0.000 1.054 469 I HN 0.074 nan 8.210 nan 0.000 0.402 470 P HA -0.144 nan 4.420 nan 0.000 0.216 470 P C 1.851 178.981 177.300 -0.283 0.000 1.153 470 P CA 1.602 64.583 63.100 -0.198 0.000 0.848 470 P CB -0.109 31.126 31.700 -0.776 0.000 0.787 471 M N -1.017 118.267 119.600 -0.527 0.000 2.349 471 M HA 0.071 4.538 4.480 -0.022 0.000 0.266 471 M C 2.356 178.414 176.300 -0.403 0.000 1.076 471 M CA 1.357 56.274 55.300 -0.638 0.000 1.126 471 M CB -1.976 29.856 32.600 -1.279 0.000 1.392 471 M HN -0.023 nan 8.290 nan 0.000 0.440 472 G N 0.729 109.351 108.800 -0.295 0.000 2.404 472 G HA2 -0.138 3.810 3.960 -0.022 0.000 0.215 472 G HA3 -0.138 3.810 3.960 -0.022 0.000 0.215 472 G C 1.678 176.521 174.900 -0.096 0.000 1.174 472 G CA 0.379 45.384 45.100 -0.158 0.000 0.780 472 G HN 0.375 nan 8.290 nan 0.000 0.537 473 L N -0.032 121.155 121.223 -0.060 0.000 2.042 473 L HA -0.044 4.283 4.340 -0.022 0.000 0.210 473 L C 2.834 179.717 176.870 0.022 0.000 1.076 473 L CA 0.835 55.689 54.840 0.023 0.000 0.749 473 L CB -0.309 41.819 42.059 0.115 0.000 0.893 473 L HN 0.193 nan 8.230 nan 0.000 0.432 474 I N -1.311 119.203 120.570 -0.093 0.000 2.286 474 I HA -0.224 3.933 4.170 -0.022 0.000 0.245 474 I C 2.409 178.365 176.117 -0.268 0.000 1.104 474 I CA 0.732 61.841 61.300 -0.319 0.000 1.397 474 I CB -0.122 37.442 38.000 -0.727 0.000 1.072 474 I HN -0.025 nan 8.210 nan 0.000 0.417 475 V N 1.222 121.030 119.914 -0.177 0.000 2.287 475 V HA -0.303 3.804 4.120 -0.022 0.000 0.248 475 V C 2.171 178.233 176.094 -0.053 0.000 1.053 475 V CA 2.029 64.282 62.300 -0.078 0.000 1.027 475 V CB -0.833 30.990 31.823 0.000 0.000 0.646 475 V HN 0.442 nan 8.190 nan 0.000 0.447 476 N N 0.080 118.754 118.700 -0.044 0.000 2.043 476 N HA -0.209 4.518 4.740 -0.022 0.000 0.193 476 N C 1.932 177.436 175.510 -0.009 0.000 1.037 476 N CA 1.631 54.669 53.050 -0.020 0.000 0.851 476 N CB -0.393 38.086 38.487 -0.013 0.000 1.027 476 N HN 0.568 nan 8.380 nan 0.000 0.422 477 Q N -0.846 118.952 119.800 -0.003 0.000 2.170 477 Q HA -0.060 4.267 4.340 -0.022 0.000 0.203 477 Q C 1.592 177.597 176.000 0.009 0.000 0.976 477 Q CA 1.659 57.478 55.803 0.026 0.000 0.858 477 Q CB -0.058 28.731 28.738 0.084 0.000 0.907 477 Q HN 0.602 nan 8.270 nan 0.000 0.433 478 T N -4.157 110.380 114.554 -0.028 0.000 3.060 478 T HA 0.207 4.544 4.350 -0.022 0.000 0.249 478 T C 1.272 175.971 174.700 -0.002 0.000 1.079 478 T CA 0.300 62.396 62.100 -0.006 0.000 1.013 478 T CB 0.315 69.175 68.868 -0.013 0.000 0.975 478 T HN 0.350 nan 8.240 nan 0.000 0.518 479 G N 0.985 109.780 108.800 -0.008 0.000 2.390 479 G HA2 -0.176 3.771 3.960 -0.022 0.000 0.299 479 G HA3 -0.176 3.771 3.960 -0.022 0.000 0.299 479 G C -0.010 174.886 174.900 -0.007 0.000 1.002 479 G CA 0.528 45.625 45.100 -0.005 0.000 0.979 479 G HN 1.122 nan 8.290 nan 0.000 0.513 480 S N -2.059 113.633 115.700 -0.013 0.000 2.546 480 S HA 0.453 4.910 4.470 -0.022 0.000 0.272 480 S C 0.810 175.395 174.600 -0.025 0.000 1.140 480 S CA 0.019 58.208 58.200 -0.018 0.000 0.920 480 S CB 1.150 64.343 63.200 -0.011 0.000 1.083 480 S HN 0.612 nan 8.310 nan 0.000 0.476 481 c N 3.666 122.237 118.600 -0.048 0.000 2.626 481 c HA 0.450 5.007 4.570 -0.022 0.000 0.266 481 c C 1.677 175.597 174.090 -0.283 0.000 1.317 481 c CA 0.352 56.628 56.329 -0.088 0.000 1.716 481 c CB -1.767 40.696 42.510 -0.079 0.000 1.819 481 c HN 0.844 nan 8.230 nan 0.000 0.578 482 A N 0.934 123.641 122.820 -0.188 0.000 3.063 482 A HA 0.384 4.691 4.320 -0.022 0.000 0.263 482 A C 0.853 178.358 177.584 -0.131 0.000 1.736 482 A CA -0.380 51.528 52.037 -0.216 0.000 1.408 482 A CB -1.032 17.913 19.000 -0.093 0.000 1.108 482 A HN 0.724 nan 8.150 nan 0.000 0.621 483 F N -0.130 119.828 119.950 0.014 0.000 2.748 483 F HA 0.014 4.529 4.527 -0.020 0.000 0.299 483 F C 1.345 177.207 175.800 0.102 0.000 1.154 483 F CA 0.260 58.253 58.000 -0.012 0.000 1.446 483 F CB -0.076 38.847 39.000 -0.128 0.000 1.112 483 F HN 0.442 nan 8.300 nan 0.000 0.584 484 D N 0.830 121.318 120.400 0.147 0.000 2.347 484 D HA -0.126 4.502 4.640 -0.022 0.000 0.215 484 D C 1.001 177.411 176.300 0.184 0.000 0.976 484 D CA 0.674 54.814 54.000 0.234 0.000 0.884 484 D CB -0.378 40.477 40.800 0.090 0.000 0.915 484 D HN 0.558 nan 8.370 nan 0.000 0.526 485 E N -1.325 118.955 120.200 0.132 0.000 2.562 485 E HA 0.119 4.456 4.350 -0.022 0.000 0.214 485 E C 0.782 177.436 176.600 0.090 0.000 0.979 485 E CA -0.447 56.010 56.400 0.094 0.000 1.002 485 E CB 0.156 29.877 29.700 0.036 0.000 1.048 485 E HN 0.063 nan 8.360 nan 0.000 0.488 486 F N 0.779 120.697 119.950 -0.054 0.000 2.084 486 F HA 0.020 4.534 4.527 -0.022 0.000 0.296 486 F C 0.474 176.091 175.800 -0.305 0.000 1.111 486 F CA 1.022 58.878 58.000 -0.240 0.000 1.224 486 F CB 0.244 39.006 39.000 -0.397 0.000 0.991 486 F HN -0.186 nan 8.300 nan 0.000 0.471 487 F N 0.227 120.273 119.950 0.161 0.000 2.377 487 F HA 0.205 4.720 4.527 -0.020 0.000 0.328 487 F C 1.765 177.589 175.800 0.041 0.000 1.094 487 F CA -0.070 57.971 58.000 0.069 0.000 1.093 487 F CB 0.897 40.027 39.000 0.218 0.000 1.214 487 F HN -0.082 nan 8.300 nan 0.000 0.518 488 S N 0.593 116.418 115.700 0.208 0.000 2.371 488 S HA 0.007 4.464 4.470 -0.022 0.000 0.224 488 S C 0.206 174.894 174.600 0.146 0.000 1.029 488 S CA 0.591 58.861 58.200 0.117 0.000 0.978 488 S CB -0.218 63.019 63.200 0.062 0.000 0.833 488 S HN 0.721 nan 8.310 nan 0.000 0.466 489 Q N -0.439 119.464 119.800 0.172 0.000 2.418 489 Q HA 0.715 5.042 4.340 -0.022 0.000 0.282 489 Q C -1.678 174.413 176.000 0.152 0.000 1.044 489 Q CA -0.583 55.307 55.803 0.146 0.000 0.813 489 Q CB 2.547 31.338 28.738 0.088 0.000 1.428 489 Q HN 0.271 nan 8.270 nan 0.000 0.402 490 S N 0.084 115.881 115.700 0.162 0.000 2.618 490 S HA 0.505 4.962 4.470 -0.022 0.000 0.277 490 S C -1.523 173.174 174.600 0.162 0.000 1.138 490 S CA -0.641 57.663 58.200 0.173 0.000 0.844 490 S CB 1.824 65.216 63.200 0.320 0.000 1.127 490 S HN 0.715 nan 8.310 nan 0.000 0.474 491 c N 2.680 121.379 118.600 0.166 0.000 2.264 491 c HA 0.811 5.368 4.570 -0.022 0.000 0.322 491 c C 0.160 174.419 174.090 0.282 0.000 1.210 491 c CA -0.300 56.144 56.329 0.191 0.000 1.539 491 c CB -1.535 41.077 42.510 0.169 0.000 2.167 491 c HN 0.857 nan 8.230 nan 0.000 0.463 492 A N 8.165 131.130 122.820 0.243 0.000 2.664 492 A HA 0.637 4.945 4.320 -0.022 0.000 0.338 492 A C -2.754 174.875 177.584 0.075 0.000 1.280 492 A CA -1.193 50.960 52.037 0.193 0.000 0.809 492 A CB 0.202 19.262 19.000 0.099 0.000 1.114 492 A HN 0.713 nan 8.150 nan 0.000 0.479 493 P HA 0.280 nan 4.420 nan 0.000 0.264 493 P C 1.166 178.500 177.300 0.056 0.000 1.193 493 P CA 1.979 65.162 63.100 0.140 0.000 0.763 493 P CB 0.856 32.743 31.700 0.311 0.000 0.810 494 G N 1.582 110.392 108.800 0.018 0.000 2.201 494 G HA2 -0.092 3.855 3.960 -0.022 0.000 0.212 494 G HA3 -0.092 3.855 3.960 -0.022 0.000 0.212 494 G C 0.421 175.275 174.900 -0.077 0.000 0.994 494 G CA -0.003 45.080 45.100 -0.029 0.000 0.644 494 G HN 0.820 nan 8.290 nan 0.000 0.508 495 A N 0.012 122.782 122.820 -0.082 0.000 2.249 495 A HA 0.597 4.904 4.320 -0.022 0.000 0.281 495 A C 0.331 177.918 177.584 0.006 0.000 1.127 495 A CA 0.556 52.560 52.037 -0.054 0.000 0.833 495 A CB 0.253 19.230 19.000 -0.038 0.000 1.140 495 A HN 0.581 nan 8.150 nan 0.000 0.502 496 D N -0.160 120.258 120.400 0.030 0.000 2.382 496 D HA 0.198 4.826 4.640 -0.022 0.000 0.259 496 D C -1.690 174.634 176.300 0.041 0.000 1.224 496 D CA -1.551 52.469 54.000 0.035 0.000 0.894 496 D CB 0.791 41.617 40.800 0.042 0.000 1.127 496 D HN 0.054 nan 8.370 nan 0.000 0.487 497 P HA -0.139 nan 4.420 nan 0.000 0.223 497 P C 0.614 177.939 177.300 0.042 0.000 1.144 497 P CA 1.219 64.341 63.100 0.037 0.000 0.783 497 P CB -0.029 31.687 31.700 0.026 0.000 0.771 498 K N -0.835 119.589 120.400 0.040 0.000 2.358 498 K HA 0.153 4.460 4.320 -0.022 0.000 0.200 498 K C 0.456 177.085 176.600 0.049 0.000 1.030 498 K CA -0.197 56.114 56.287 0.040 0.000 1.097 498 K CB 0.221 32.739 32.500 0.031 0.000 0.862 498 K HN 0.051 nan 8.250 nan 0.000 0.534 499 S N 1.032 116.767 115.700 0.059 0.000 2.645 499 S HA 0.142 4.599 4.470 -0.022 0.000 0.266 499 S C 1.170 175.824 174.600 0.090 0.000 1.258 499 S CA -0.812 57.433 58.200 0.074 0.000 0.990 499 S CB 1.363 64.616 63.200 0.087 0.000 0.967 499 S HN 0.459 nan 8.310 nan 0.000 0.556 500 R N 0.255 120.818 120.500 0.105 0.000 2.189 500 R HA 0.063 4.390 4.340 -0.022 0.000 0.218 500 R C 1.650 178.044 176.300 0.156 0.000 1.074 500 R CA 0.919 57.091 56.100 0.119 0.000 0.991 500 R CB -1.014 29.358 30.300 0.120 0.000 0.883 500 R HN 0.660 nan 8.270 nan 0.000 0.457 501 L N 0.391 121.722 121.223 0.180 0.000 2.353 501 L HA -0.125 4.202 4.340 -0.022 0.000 0.220 501 L C 1.443 178.411 176.870 0.163 0.000 1.133 501 L CA 0.653 55.619 54.840 0.209 0.000 0.798 501 L CB -0.093 42.101 42.059 0.225 0.000 0.922 501 L HN 0.347 nan 8.230 nan 0.000 0.445 502 c N -1.513 117.163 118.600 0.126 0.000 3.183 502 c HA 0.334 4.891 4.570 -0.022 0.000 0.285 502 c C 2.647 176.800 174.090 0.104 0.000 1.313 502 c CA -0.194 56.201 56.329 0.110 0.000 1.711 502 c CB -0.364 42.195 42.510 0.082 0.000 2.135 502 c HN 0.531 nan 8.230 nan 0.000 0.651 503 A N 1.049 123.930 122.820 0.103 0.000 1.978 503 A HA -0.100 4.207 4.320 -0.022 0.000 0.220 503 A C 1.847 179.484 177.584 0.088 0.000 1.170 503 A CA 1.541 53.630 52.037 0.086 0.000 0.636 503 A CB -0.386 18.663 19.000 0.081 0.000 0.810 503 A HN 0.636 nan 8.150 nan 0.000 0.448 504 L N -0.688 120.593 121.223 0.098 0.000 2.567 504 L HA 0.057 4.384 4.340 -0.022 0.000 0.225 504 L C 0.347 177.328 176.870 0.185 0.000 1.119 504 L CA -0.646 54.250 54.840 0.093 0.000 0.871 504 L CB -0.377 41.697 42.059 0.025 0.000 1.036 504 L HN 0.286 nan 8.230 nan 0.000 0.459 505 c N 0.518 119.233 118.600 0.192 0.000 2.657 505 c HA 0.362 4.919 4.570 -0.022 0.000 0.404 505 c C 1.664 175.843 174.090 0.150 0.000 1.291 505 c CA -0.024 56.444 56.329 0.232 0.000 2.218 505 c CB 0.928 43.534 42.510 0.159 0.000 2.687 505 c HN 0.539 nan 8.230 nan 0.000 0.634 506 A N 1.367 124.220 122.820 0.055 0.000 2.358 506 A HA 0.591 4.898 4.320 -0.022 0.000 0.223 506 A C 1.118 178.662 177.584 -0.066 0.000 1.218 506 A CA 0.988 53.005 52.037 -0.034 0.000 0.942 506 A CB -0.677 18.223 19.000 -0.167 0.000 1.005 506 A HN 2.099 nan 8.150 nan 0.000 0.514 507 G N 0.838 109.598 108.800 -0.066 0.000 2.593 507 G HA2 -0.108 3.839 3.960 -0.022 0.000 0.237 507 G HA3 -0.108 3.839 3.960 -0.022 0.000 0.237 507 G C -0.268 174.581 174.900 -0.086 0.000 1.312 507 G CA 0.253 45.319 45.100 -0.056 0.000 0.896 507 G HN 1.036 nan 8.290 nan 0.000 0.574 508 D N -0.971 119.393 120.400 -0.060 0.000 2.539 508 D HA 0.446 5.073 4.640 -0.022 0.000 0.280 508 D C 1.103 177.373 176.300 -0.049 0.000 1.208 508 D CA 0.199 54.165 54.000 -0.056 0.000 1.088 508 D CB -0.126 40.651 40.800 -0.038 0.000 1.149 508 D HN 0.249 nan 8.370 nan 0.000 0.596 509 D N -0.905 119.475 120.400 -0.034 0.000 2.244 509 D HA -0.200 4.427 4.640 -0.022 0.000 0.197 509 D C 1.255 177.544 176.300 -0.018 0.000 1.006 509 D CA 1.499 55.486 54.000 -0.022 0.000 0.888 509 D CB 0.076 40.870 40.800 -0.010 0.000 0.912 509 D HN 0.486 nan 8.370 nan 0.000 0.452 510 Q N -1.801 117.988 119.800 -0.019 0.000 2.217 510 Q HA 0.304 4.631 4.340 -0.022 0.000 0.217 510 Q C 1.078 177.070 176.000 -0.013 0.000 0.844 510 Q CA 0.405 56.201 55.803 -0.013 0.000 0.957 510 Q CB 1.583 30.315 28.738 -0.010 0.000 1.127 510 Q HN 0.269 nan 8.270 nan 0.000 0.503 511 G N 1.232 110.019 108.800 -0.020 0.000 2.179 511 G HA2 -0.261 3.686 3.960 -0.022 0.000 0.260 511 G HA3 -0.261 3.686 3.960 -0.022 0.000 0.260 511 G C 0.177 175.069 174.900 -0.013 0.000 0.977 511 G CA -0.002 45.088 45.100 -0.016 0.000 0.641 511 G HN 0.232 nan 8.290 nan 0.000 0.533 512 L N -0.134 121.079 121.223 -0.016 0.000 2.439 512 L HA 0.500 4.828 4.340 -0.022 0.000 0.261 512 L C 1.008 177.865 176.870 -0.021 0.000 1.153 512 L CA 0.101 54.932 54.840 -0.015 0.000 0.808 512 L CB 0.504 42.553 42.059 -0.015 0.000 1.126 512 L HN 0.099 nan 8.230 nan 0.000 0.460 513 D N 0.026 120.414 120.400 -0.019 0.000 3.017 513 D HA -0.168 4.459 4.640 -0.022 0.000 0.220 513 D C 0.278 176.567 176.300 -0.018 0.000 1.141 513 D CA 0.883 54.868 54.000 -0.024 0.000 0.848 513 D CB -0.608 40.170 40.800 -0.037 0.000 1.102 513 D HN 0.482 nan 8.370 nan 0.000 0.427 514 K N 0.194 120.591 120.400 -0.006 0.000 2.430 514 K HA 0.163 4.470 4.320 -0.022 0.000 0.280 514 K C 0.819 177.432 176.600 0.021 0.000 1.063 514 K CA 0.747 57.040 56.287 0.009 0.000 1.071 514 K CB 0.143 32.654 32.500 0.018 0.000 0.899 514 K HN 0.488 nan 8.250 nan 0.000 0.473 515 c N 2.477 121.099 118.600 0.038 0.000 4.761 515 c HA -0.182 4.375 4.570 -0.022 0.000 0.250 515 c C 0.459 174.570 174.090 0.035 0.000 1.232 515 c CA 0.314 56.677 56.329 0.057 0.000 1.596 515 c CB -2.512 40.031 42.510 0.056 0.000 1.604 515 c HN 0.713 nan 8.230 nan 0.000 0.685 516 V N -0.427 119.486 119.914 -0.000 0.000 2.655 516 V HA 0.454 4.561 4.120 -0.022 0.000 0.300 516 V C -1.294 174.756 176.094 -0.073 0.000 1.044 516 V CA -0.467 61.808 62.300 -0.042 0.000 1.095 516 V CB 0.592 32.368 31.823 -0.079 0.000 0.952 516 V HN 0.388 nan 8.190 nan 0.000 0.485 517 P HA 0.271 nan 4.420 nan 0.000 0.220 517 P C -0.964 175.957 177.300 -0.632 0.000 1.806 517 P CA 0.121 63.152 63.100 -0.115 0.000 0.976 517 P CB -0.557 31.208 31.700 0.109 0.000 1.952 518 N N -1.718 116.441 118.700 -0.902 0.000 2.853 518 N HA 0.169 4.896 4.740 -0.022 0.000 0.258 518 N C 0.528 175.583 175.510 -0.759 0.000 1.444 518 N CA -0.797 51.670 53.050 -0.972 0.000 0.837 518 N CB 0.050 38.298 38.487 -0.399 0.000 1.489 518 N HN -0.200 nan 8.380 nan 0.000 0.529 519 S N -1.122 114.371 115.700 -0.346 0.000 2.555 519 S HA -0.014 4.443 4.470 -0.022 0.000 0.230 519 S C 0.967 175.557 174.600 -0.016 0.000 0.978 519 S CA 0.215 58.407 58.200 -0.013 0.000 0.934 519 S CB -0.471 62.796 63.200 0.110 0.000 0.766 519 S HN 0.555 nan 8.310 nan 0.000 0.533 520 K N 0.959 121.314 120.400 -0.075 0.000 2.147 520 K HA -0.048 4.259 4.320 -0.022 0.000 0.205 520 K C 0.807 177.376 176.600 -0.052 0.000 1.049 520 K CA 1.124 57.379 56.287 -0.054 0.000 0.936 520 K CB -0.198 32.264 32.500 -0.064 0.000 0.722 520 K HN 0.442 nan 8.250 nan 0.000 0.446 521 E N 2.227 122.397 120.200 -0.050 0.000 2.351 521 E HA -0.066 4.271 4.350 -0.022 0.000 0.266 521 E C 0.654 177.237 176.600 -0.028 0.000 1.031 521 E CA 0.365 56.754 56.400 -0.019 0.000 0.911 521 E CB 0.985 30.714 29.700 0.049 0.000 0.986 521 E HN -0.003 nan 8.360 nan 0.000 0.446 522 K N 3.564 123.853 120.400 -0.186 0.000 2.059 522 K HA -0.213 4.094 4.320 -0.022 0.000 0.212 522 K C 0.290 176.701 176.600 -0.315 0.000 1.050 522 K CA 1.534 57.597 56.287 -0.374 0.000 0.927 522 K CB -0.112 31.933 32.500 -0.757 0.000 0.714 522 K HN 0.600 nan 8.250 nan 0.000 0.447 523 Y N -0.849 119.454 120.300 0.006 0.000 2.625 523 Y HA 0.133 4.670 4.550 -0.023 0.000 0.285 523 Y C -0.281 175.659 175.900 0.067 0.000 1.168 523 Y CA -1.082 57.011 58.100 -0.011 0.000 1.250 523 Y CB -0.751 37.691 38.460 -0.030 0.000 1.130 523 Y HN 0.048 nan 8.280 nan 0.000 0.526 524 Y N 1.216 121.573 120.300 0.095 0.000 2.346 524 Y HA 0.481 5.017 4.550 -0.023 0.000 0.330 524 Y C 1.003 176.956 175.900 0.088 0.000 1.178 524 Y CA 0.612 58.763 58.100 0.085 0.000 1.331 524 Y CB 0.308 38.800 38.460 0.053 0.000 1.253 524 Y HN 0.428 nan 8.280 nan 0.000 0.529 525 G N 3.778 112.021 108.800 -0.929 0.000 2.782 525 G HA2 -0.346 3.601 3.960 -0.022 0.000 0.228 525 G HA3 -0.346 3.601 3.960 -0.022 0.000 0.228 525 G C -0.125 174.632 174.900 -0.238 0.000 1.372 525 G CA 0.099 44.758 45.100 -0.735 0.000 0.862 525 G HN 0.759 nan 8.290 nan 0.000 0.547 526 Y N 0.255 120.523 120.300 -0.053 0.000 2.114 526 Y HA -0.125 4.412 4.550 -0.021 0.000 0.282 526 Y C 3.458 179.416 175.900 0.096 0.000 1.165 526 Y CA 2.663 60.774 58.100 0.019 0.000 1.148 526 Y CB -0.989 37.462 38.460 -0.016 0.000 0.972 526 Y HN 0.588 nan 8.280 nan 0.000 0.504 527 T N -0.839 113.889 114.554 0.290 0.000 2.812 527 T HA -0.082 4.255 4.350 -0.022 0.000 0.264 527 T C 2.268 177.091 174.700 0.206 0.000 1.042 527 T CA 1.241 63.541 62.100 0.333 0.000 1.140 527 T CB -0.900 68.178 68.868 0.350 0.000 0.870 527 T HN 0.554 nan 8.240 nan 0.000 0.445 528 G N 1.285 110.162 108.800 0.129 0.000 2.421 528 G HA2 -0.049 3.898 3.960 -0.022 0.000 0.216 528 G HA3 -0.049 3.898 3.960 -0.022 0.000 0.216 528 G C 1.851 176.812 174.900 0.101 0.000 1.171 528 G CA 0.871 46.029 45.100 0.097 0.000 0.775 528 G HN 0.559 nan 8.290 nan 0.000 0.543 529 A N 0.231 123.104 122.820 0.088 0.000 1.902 529 A HA 0.048 4.356 4.320 -0.022 0.000 0.217 529 A C 2.189 179.788 177.584 0.026 0.000 1.181 529 A CA 1.631 53.694 52.037 0.043 0.000 0.623 529 A CB -0.545 18.504 19.000 0.081 0.000 0.818 529 A HN 0.391 nan 8.150 nan 0.000 0.443 530 F N 0.453 120.385 119.950 -0.029 0.000 2.186 530 F HA -0.076 4.438 4.527 -0.021 0.000 0.299 530 F C 2.304 178.050 175.800 -0.090 0.000 1.090 530 F CA 1.664 59.646 58.000 -0.029 0.000 1.307 530 F CB -0.285 38.750 39.000 0.059 0.000 1.019 530 F HN 0.206 nan 8.300 nan 0.000 0.489 531 R N -0.367 119.894 120.500 -0.399 0.000 2.105 531 R HA -0.237 4.090 4.340 -0.022 0.000 0.239 531 R C 2.615 178.615 176.300 -0.501 0.000 1.135 531 R CA 1.703 57.300 56.100 -0.839 0.000 0.967 531 R CB -1.235 28.311 30.300 -1.255 0.000 0.861 531 R HN 0.544 nan 8.270 nan 0.000 0.442 532 c N 0.614 118.898 118.600 -0.527 0.000 2.413 532 c HA -0.124 4.433 4.570 -0.022 0.000 0.276 532 c C 2.558 176.351 174.090 -0.494 0.000 1.248 532 c CA 1.071 56.883 56.329 -0.863 0.000 1.742 532 c CB -1.082 40.952 42.510 -0.793 0.000 2.017 532 c HN 0.660 nan 8.230 nan 0.000 0.481 533 L N 1.933 122.929 121.223 -0.379 0.000 2.068 533 L HA 0.229 4.556 4.340 -0.022 0.000 0.204 533 L C 2.643 179.385 176.870 -0.213 0.000 1.076 533 L CA 2.400 57.077 54.840 -0.272 0.000 0.753 533 L CB -0.973 40.955 42.059 -0.217 0.000 0.910 533 L HN 0.292 nan 8.230 nan 0.000 0.439 534 A N -0.754 121.887 122.820 -0.298 0.000 2.024 534 A HA -0.189 4.118 4.320 -0.022 0.000 0.220 534 A C 2.051 179.629 177.584 -0.011 0.000 1.164 534 A CA 1.850 53.839 52.037 -0.080 0.000 0.643 534 A CB -0.569 18.436 19.000 0.010 0.000 0.806 534 A HN 0.670 nan 8.150 nan 0.000 0.451 535 E N -0.734 119.418 120.200 -0.080 0.000 2.474 535 E HA 0.037 4.374 4.350 -0.022 0.000 0.195 535 E C -0.573 175.987 176.600 -0.067 0.000 1.039 535 E CA 0.184 56.563 56.400 -0.035 0.000 0.881 535 E CB 0.186 29.874 29.700 -0.020 0.000 0.970 535 E HN 0.460 nan 8.360 nan 0.000 0.486 536 D N -0.211 120.125 120.400 -0.105 0.000 2.981 536 D HA -0.156 4.471 4.640 -0.022 0.000 0.223 536 D C 1.016 177.251 176.300 -0.110 0.000 1.151 536 D CA 0.405 54.346 54.000 -0.098 0.000 0.827 536 D CB -1.464 39.299 40.800 -0.063 0.000 1.101 536 D HN 0.128 nan 8.370 nan 0.000 0.426 537 V N -0.497 119.314 119.914 -0.172 0.000 2.379 537 V HA 0.012 4.119 4.120 -0.022 0.000 0.245 537 V C 1.813 177.804 176.094 -0.172 0.000 1.044 537 V CA 2.067 64.259 62.300 -0.181 0.000 1.036 537 V CB 0.039 31.672 31.823 -0.317 0.000 0.664 537 V HN 0.388 nan 8.190 nan 0.000 0.453 538 G N -1.492 107.178 108.800 -0.217 0.000 2.537 538 G HA2 0.378 4.326 3.960 -0.022 0.000 0.323 538 G HA3 0.378 4.326 3.960 -0.022 0.000 0.323 538 G C -0.206 174.603 174.900 -0.150 0.000 1.207 538 G CA -0.193 44.798 45.100 -0.183 0.000 0.976 538 G HN 0.110 nan 8.290 nan 0.000 0.487 539 D N -1.307 119.014 120.400 -0.131 0.000 2.301 539 D HA 0.043 4.670 4.640 -0.022 0.000 0.206 539 D C 0.485 176.712 176.300 -0.122 0.000 0.979 539 D CA 0.810 54.753 54.000 -0.095 0.000 0.874 539 D CB 1.215 41.987 40.800 -0.046 0.000 0.968 539 D HN 0.118 nan 8.370 nan 0.000 0.510 540 V N -0.037 119.746 119.914 -0.219 0.000 2.888 540 V HA 0.681 4.788 4.120 -0.022 0.000 0.309 540 V C -1.724 174.077 176.094 -0.488 0.000 1.114 540 V CA -0.750 61.346 62.300 -0.340 0.000 0.940 540 V CB 2.013 33.595 31.823 -0.401 0.000 1.021 540 V HN 0.044 nan 8.190 nan 0.000 0.426 541 A N 5.430 127.982 122.820 -0.447 0.000 2.342 541 A HA 0.895 5.202 4.320 -0.022 0.000 0.323 541 A C -1.372 175.951 177.584 -0.434 0.000 1.125 541 A CA -0.397 51.429 52.037 -0.350 0.000 0.785 541 A CB 1.083 20.041 19.000 -0.069 0.000 1.221 541 A HN 0.755 nan 8.150 nan 0.000 0.463 542 F N 2.636 122.572 119.950 -0.023 0.000 2.308 542 F HA 0.497 5.011 4.527 -0.022 0.000 0.370 542 F C 0.624 176.511 175.800 0.146 0.000 1.100 542 F CA -0.263 57.783 58.000 0.077 0.000 1.108 542 F CB 1.436 40.474 39.000 0.064 0.000 1.293 542 F HN 0.545 nan 8.300 nan 0.000 0.478 543 V N 0.017 120.120 119.914 0.315 0.000 3.149 543 V HA 0.706 4.813 4.120 -0.022 0.000 0.310 543 V C -0.849 175.419 176.094 0.291 0.000 1.353 543 V CA -1.335 61.167 62.300 0.337 0.000 1.040 543 V CB 1.904 33.874 31.823 0.245 0.000 1.136 543 V HN 0.488 nan 8.190 nan 0.000 0.477 544 K N -0.541 119.947 120.400 0.147 0.000 2.295 544 K HA 0.529 4.836 4.320 -0.022 0.000 0.239 544 K C 0.611 177.190 176.600 -0.034 0.000 0.991 544 K CA -0.126 56.195 56.287 0.057 0.000 0.845 544 K CB 1.603 34.006 32.500 -0.162 0.000 1.197 544 K HN 0.611 nan 8.250 nan 0.000 0.441 545 N N 1.064 119.769 118.700 0.008 0.000 2.061 545 N HA -0.253 4.474 4.740 -0.022 0.000 0.193 545 N C 0.522 176.053 175.510 0.035 0.000 1.030 545 N CA 2.516 55.591 53.050 0.041 0.000 0.856 545 N CB -0.285 38.222 38.487 0.032 0.000 1.023 545 N HN 0.744 nan 8.380 nan 0.000 0.424 546 D N -1.415 118.920 120.400 -0.109 0.000 2.149 546 D HA -0.123 4.504 4.640 -0.022 0.000 0.198 546 D C 1.669 177.892 176.300 -0.129 0.000 0.990 546 D CA 1.723 55.640 54.000 -0.138 0.000 0.839 546 D CB -0.385 40.260 40.800 -0.259 0.000 0.948 546 D HN 0.338 nan 8.370 nan 0.000 0.460 547 T N 0.180 114.589 114.554 -0.241 0.000 2.720 547 T HA -0.150 4.187 4.350 -0.022 0.000 0.268 547 T C 2.223 176.604 174.700 -0.531 0.000 1.037 547 T CA 0.924 62.840 62.100 -0.306 0.000 1.144 547 T CB -0.488 68.229 68.868 -0.252 0.000 0.864 547 T HN 0.013 nan 8.240 nan 0.000 0.444 548 V N 0.052 119.596 119.914 -0.616 0.000 2.255 548 V HA -0.217 3.890 4.120 -0.022 0.000 0.247 548 V C 2.201 177.987 176.094 -0.512 0.000 1.051 548 V CA 1.680 63.469 62.300 -0.852 0.000 1.018 548 V CB -0.964 30.530 31.823 -0.547 0.000 0.641 548 V HN 0.570 nan 8.190 nan 0.000 0.445 549 W N 0.396 121.511 121.300 -0.309 0.000 2.363 549 W HA -0.111 4.531 4.660 -0.029 0.000 0.296 549 W C 2.506 178.916 176.519 -0.181 0.000 1.212 549 W CA 1.428 58.657 57.345 -0.193 0.000 1.260 549 W CB -0.432 28.939 29.460 -0.148 0.000 1.131 549 W HN 0.260 nan 8.180 nan 0.000 0.530 550 E N -0.639 119.561 120.200 -0.001 0.000 2.358 550 E HA -0.067 4.270 4.350 -0.022 0.000 0.195 550 E C 1.013 177.571 176.600 -0.070 0.000 1.010 550 E CA 0.565 56.946 56.400 -0.032 0.000 0.856 550 E CB -0.155 29.514 29.700 -0.052 0.000 0.795 550 E HN 0.286 nan 8.360 nan 0.000 0.504 551 N N 0.637 119.257 118.700 -0.132 0.000 2.235 551 N HA 0.031 4.758 4.740 -0.022 0.000 0.231 551 N C -0.452 175.011 175.510 -0.078 0.000 1.177 551 N CA 0.275 53.259 53.050 -0.110 0.000 0.874 551 N CB 1.353 39.859 38.487 0.030 0.000 1.097 551 N HN 0.062 nan 8.380 nan 0.000 0.518 552 T N -2.562 111.938 114.554 -0.089 0.000 2.901 552 T HA 0.376 4.713 4.350 -0.022 0.000 0.293 552 T C -0.015 174.657 174.700 -0.047 0.000 1.084 552 T CA -0.561 61.516 62.100 -0.040 0.000 1.008 552 T CB 1.765 70.597 68.868 -0.060 0.000 1.170 552 T HN -0.051 nan 8.240 nan 0.000 0.509 553 N N 0.250 118.937 118.700 -0.022 0.000 2.738 553 N HA -0.133 4.595 4.740 -0.022 0.000 0.249 553 N C 1.115 176.612 175.510 -0.021 0.000 1.047 553 N CA 1.951 54.987 53.050 -0.022 0.000 0.707 553 N CB -1.545 36.921 38.487 -0.034 0.000 0.937 553 N HN 1.746 nan 8.380 nan 0.000 0.545 554 G N -1.235 107.546 108.800 -0.032 0.000 2.184 554 G HA2 -0.383 3.565 3.960 -0.022 0.000 0.264 554 G HA3 -0.383 3.565 3.960 -0.022 0.000 0.264 554 G C 0.777 175.653 174.900 -0.040 0.000 0.975 554 G CA 0.535 45.614 45.100 -0.036 0.000 0.642 554 G HN 0.472 nan 8.290 nan 0.000 0.536 555 E N 0.149 120.326 120.200 -0.039 0.000 2.338 555 E HA -0.018 4.319 4.350 -0.022 0.000 0.197 555 E C 2.355 178.923 176.600 -0.054 0.000 1.007 555 E CA 1.251 57.632 56.400 -0.032 0.000 0.849 555 E CB 0.068 29.761 29.700 -0.012 0.000 0.774 555 E HN 0.572 nan 8.360 nan 0.000 0.506 556 S N -0.560 115.084 115.700 -0.094 0.000 2.517 556 S HA -0.075 4.382 4.470 -0.022 0.000 0.228 556 S C 1.428 175.958 174.600 -0.116 0.000 1.060 556 S CA 2.002 60.127 58.200 -0.124 0.000 0.937 556 S CB 0.034 63.092 63.200 -0.237 0.000 0.840 556 S HN 0.333 nan 8.310 nan 0.000 0.546 557 T N -0.682 113.794 114.554 -0.129 0.000 8.466 557 T HA -0.234 4.103 4.350 -0.022 0.000 0.319 557 T C 0.271 174.904 174.700 -0.111 0.000 2.022 557 T CA 1.367 63.408 62.100 -0.097 0.000 3.147 557 T CB -2.742 66.095 68.868 -0.052 0.000 2.153 557 T HN 1.331 nan 8.240 nan 0.000 1.109 558 A N 1.997 124.712 122.820 -0.175 0.000 2.498 558 A HA 0.505 4.812 4.320 -0.022 0.000 0.239 558 A C 1.247 178.686 177.584 -0.241 0.000 1.068 558 A CA 0.544 52.475 52.037 -0.178 0.000 0.766 558 A CB 0.008 18.878 19.000 -0.217 0.000 1.003 558 A HN 0.790 nan 8.150 nan 0.000 0.497 559 D N 1.359 121.726 120.400 -0.055 0.000 2.182 559 D HA -0.245 4.382 4.640 -0.022 0.000 0.201 559 D C 1.478 177.802 176.300 0.040 0.000 0.986 559 D CA 1.684 55.689 54.000 0.008 0.000 0.847 559 D CB -0.309 40.541 40.800 0.083 0.000 0.942 559 D HN 0.857 nan 8.370 nan 0.000 0.467 560 W N 0.702 122.037 121.300 0.058 0.000 2.584 560 W HA 0.339 4.989 4.660 -0.016 0.000 0.264 560 W C 1.338 177.900 176.519 0.072 0.000 1.264 560 W CA 0.605 57.987 57.345 0.063 0.000 1.306 560 W CB -0.392 29.112 29.460 0.074 0.000 1.110 560 W HN 0.123 nan 8.180 nan 0.000 0.606 561 A N 0.839 123.205 122.820 -0.756 0.000 2.288 561 A HA 0.107 4.414 4.320 -0.022 0.000 0.216 561 A C 2.021 179.423 177.584 -0.303 0.000 1.199 561 A CA -0.023 51.578 52.037 -0.727 0.000 0.891 561 A CB -0.230 17.978 19.000 -1.319 0.000 0.923 561 A HN 0.115 nan 8.150 nan 0.000 0.500 562 K N 0.623 120.893 120.400 -0.217 0.000 2.059 562 K HA -0.163 4.144 4.320 -0.022 0.000 0.212 562 K C 0.621 177.187 176.600 -0.056 0.000 1.050 562 K CA 1.657 57.879 56.287 -0.109 0.000 0.927 562 K CB -0.132 32.328 32.500 -0.066 0.000 0.714 562 K HN 0.386 nan 8.250 nan 0.000 0.447 563 N N 0.566 119.250 118.700 -0.026 0.000 2.268 563 N HA 0.089 4.816 4.740 -0.022 0.000 0.204 563 N C -0.209 175.321 175.510 0.033 0.000 1.124 563 N CA 0.114 53.166 53.050 0.004 0.000 0.838 563 N CB 0.394 38.888 38.487 0.011 0.000 0.994 563 N HN 0.096 nan 8.380 nan 0.000 0.489 564 L N 1.066 122.323 121.223 0.056 0.000 2.380 564 L HA 0.198 4.525 4.340 -0.022 0.000 0.273 564 L C 0.766 177.727 176.870 0.153 0.000 1.138 564 L CA 0.183 55.124 54.840 0.169 0.000 0.832 564 L CB 0.635 42.860 42.059 0.276 0.000 1.124 564 L HN -0.252 nan 8.230 nan 0.000 0.454 565 K N 3.188 123.703 120.400 0.192 0.000 2.376 565 K HA 0.285 4.592 4.320 -0.022 0.000 0.257 565 K C 0.605 177.322 176.600 0.196 0.000 0.939 565 K CA -0.581 55.771 56.287 0.108 0.000 0.809 565 K CB 1.829 34.342 32.500 0.022 0.000 1.121 565 K HN 0.484 nan 8.250 nan 0.000 0.425 566 R N 1.106 121.651 120.500 0.076 0.000 2.133 566 R HA -0.155 4.172 4.340 -0.022 0.000 0.247 566 R C 1.287 177.628 176.300 0.069 0.000 1.151 566 R CA 1.524 57.636 56.100 0.020 0.000 0.971 566 R CB 0.197 30.331 30.300 -0.276 0.000 0.866 566 R HN 0.547 nan 8.270 nan 0.000 0.447 567 E N 0.446 120.647 120.200 0.003 0.000 2.338 567 E HA -0.134 4.203 4.350 -0.022 0.000 0.197 567 E C 0.596 177.165 176.600 -0.052 0.000 1.007 567 E CA 0.882 57.271 56.400 -0.020 0.000 0.849 567 E CB -0.026 29.655 29.700 -0.032 0.000 0.774 567 E HN 0.278 nan 8.360 nan 0.000 0.506 568 D N -0.757 119.573 120.400 -0.117 0.000 2.349 568 D HA 0.004 4.632 4.640 -0.022 0.000 0.224 568 D C -0.278 175.652 176.300 -0.617 0.000 1.029 568 D CA 0.304 54.086 54.000 -0.364 0.000 0.879 568 D CB -0.093 40.417 40.800 -0.483 0.000 0.906 568 D HN 0.049 nan 8.370 nan 0.000 0.528 569 F N 0.166 120.116 119.950 -0.001 0.000 2.546 569 F HA 0.487 5.002 4.527 -0.020 0.000 0.320 569 F C 0.709 176.515 175.800 0.010 0.000 1.076 569 F CA -1.027 56.986 58.000 0.023 0.000 0.928 569 F CB 1.637 40.684 39.000 0.080 0.000 1.189 569 F HN -0.517 nan 8.300 nan 0.000 0.465 570 R N 1.939 122.562 120.500 0.205 0.000 2.750 570 R HA 0.582 4.909 4.340 -0.022 0.000 0.281 570 R C -1.223 175.163 176.300 0.143 0.000 0.972 570 R CA -0.971 55.209 56.100 0.134 0.000 0.912 570 R CB 2.257 32.607 30.300 0.084 0.000 1.187 570 R HN 0.638 nan 8.270 nan 0.000 0.464 571 L N 3.145 124.440 121.223 0.120 0.000 2.350 571 L HA 0.428 4.755 4.340 -0.022 0.000 0.275 571 L C 0.225 177.166 176.870 0.119 0.000 1.099 571 L CA -0.564 54.347 54.840 0.119 0.000 0.808 571 L CB 0.528 42.654 42.059 0.112 0.000 1.149 571 L HN 0.259 nan 8.230 nan 0.000 0.442 572 L N 2.839 124.152 121.223 0.149 0.000 2.260 572 L HA 0.337 4.664 4.340 -0.022 0.000 0.289 572 L C -0.318 176.635 176.870 0.139 0.000 1.057 572 L CA -0.501 54.455 54.840 0.194 0.000 0.811 572 L CB 1.002 43.256 42.059 0.325 0.000 1.184 572 L HN 0.705 nan 8.230 nan 0.000 0.429 573 c N 2.944 121.589 118.600 0.076 0.000 2.382 573 c HA 0.279 4.836 4.570 -0.022 0.000 0.363 573 c C 1.981 176.007 174.090 -0.106 0.000 1.213 573 c CA -0.818 55.488 56.329 -0.039 0.000 2.363 573 c CB 1.056 43.541 42.510 -0.042 0.000 2.397 573 c HN 0.809 nan 8.230 nan 0.000 0.573 574 L N 1.302 122.360 121.223 -0.275 0.000 2.275 574 L HA -0.086 4.241 4.340 -0.022 0.000 0.215 574 L C 1.871 178.645 176.870 -0.160 0.000 1.119 574 L CA 1.218 55.808 54.840 -0.417 0.000 0.790 574 L CB -0.497 41.275 42.059 -0.478 0.000 0.919 574 L HN 0.812 nan 8.230 nan 0.000 0.443 575 D N -0.332 120.019 120.400 -0.081 0.000 2.352 575 D HA -0.002 4.625 4.640 -0.022 0.000 0.232 575 D C 1.464 177.791 176.300 0.044 0.000 1.055 575 D CA 0.745 54.735 54.000 -0.016 0.000 0.891 575 D CB -0.084 40.702 40.800 -0.024 0.000 0.897 575 D HN 0.243 nan 8.370 nan 0.000 0.529 576 G N -1.105 107.753 108.800 0.097 0.000 2.176 576 G HA2 -0.274 3.673 3.960 -0.022 0.000 0.253 576 G HA3 -0.274 3.673 3.960 -0.022 0.000 0.253 576 G C 0.508 175.471 174.900 0.105 0.000 0.979 576 G CA 0.453 45.636 45.100 0.139 0.000 0.641 576 G HN 0.511 nan 8.290 nan 0.000 0.530 577 T N 0.184 114.783 114.554 0.075 0.000 2.847 577 T HA 0.675 5.012 4.350 -0.022 0.000 0.279 577 T C 0.518 175.262 174.700 0.074 0.000 0.984 577 T CA -0.083 62.053 62.100 0.059 0.000 0.988 577 T CB 0.815 69.703 68.868 0.033 0.000 1.040 577 T HN 0.401 nan 8.240 nan 0.000 0.528 578 R N 0.892 121.429 120.500 0.062 0.000 2.621 578 R HA 0.584 4.911 4.340 -0.022 0.000 0.292 578 R C -0.729 175.604 176.300 0.055 0.000 0.969 578 R CA -0.760 55.380 56.100 0.068 0.000 0.887 578 R CB 1.883 32.221 30.300 0.064 0.000 1.180 578 R HN 0.441 nan 8.270 nan 0.000 0.450 579 K N 2.173 122.610 120.400 0.061 0.000 2.443 579 K HA 0.492 4.799 4.320 -0.022 0.000 0.251 579 K C -2.659 173.980 176.600 0.065 0.000 0.972 579 K CA -2.265 54.055 56.287 0.056 0.000 0.833 579 K CB 2.261 34.793 32.500 0.053 0.000 1.317 579 K HN 0.246 nan 8.250 nan 0.000 0.441 580 P HA -0.083 nan 4.420 nan 0.000 0.270 580 P C 0.773 178.121 177.300 0.080 0.000 1.223 580 P CA -0.331 62.803 63.100 0.058 0.000 0.785 580 P CB 0.451 32.179 31.700 0.046 0.000 0.923 581 V N -0.922 119.025 119.914 0.055 0.000 3.305 581 V HA -0.124 3.983 4.120 -0.022 0.000 0.269 581 V C 1.513 177.758 176.094 0.251 0.000 1.157 581 V CA 2.046 64.394 62.300 0.081 0.000 1.157 581 V CB -2.072 29.700 31.823 -0.085 0.000 0.772 581 V HN 0.636 nan 8.190 nan 0.000 0.498 582 T N -2.317 112.378 114.554 0.234 0.000 3.072 582 T HA 0.023 4.360 4.350 -0.022 0.000 0.266 582 T C 1.160 175.996 174.700 0.227 0.000 1.127 582 T CA 0.991 63.311 62.100 0.365 0.000 1.107 582 T CB -0.309 68.713 68.868 0.258 0.000 0.910 582 T HN 0.522 nan 8.240 nan 0.000 0.513 583 E N 0.700 121.000 120.200 0.166 0.000 2.423 583 E HA 0.511 4.848 4.350 -0.022 0.000 0.198 583 E C 1.688 178.362 176.600 0.123 0.000 1.038 583 E CA 0.083 56.553 56.400 0.115 0.000 1.011 583 E CB 0.057 29.806 29.700 0.081 0.000 1.118 583 E HN 0.620 nan 8.360 nan 0.000 0.451 584 A N 0.742 123.658 122.820 0.159 0.000 1.978 584 A HA -0.220 4.087 4.320 -0.022 0.000 0.220 584 A C 2.032 179.759 177.584 0.240 0.000 1.170 584 A CA 1.057 53.200 52.037 0.178 0.000 0.636 584 A CB -0.151 18.944 19.000 0.159 0.000 0.810 584 A HN 0.127 nan 8.150 nan 0.000 0.448 585 Q N 0.024 119.918 119.800 0.157 0.000 2.197 585 Q HA -0.157 4.170 4.340 -0.022 0.000 0.207 585 Q C 1.998 178.119 176.000 0.202 0.000 0.984 585 Q CA 1.952 57.856 55.803 0.169 0.000 0.869 585 Q CB -0.229 28.552 28.738 0.072 0.000 0.906 585 Q HN 0.838 nan 8.270 nan 0.000 0.426 586 S N -2.703 113.051 115.700 0.089 0.000 2.603 586 S HA 0.114 4.571 4.470 -0.022 0.000 0.232 586 S C 0.720 175.251 174.600 -0.115 0.000 1.016 586 S CA -0.533 57.647 58.200 -0.033 0.000 0.976 586 S CB 0.302 63.497 63.200 -0.010 0.000 0.921 586 S HN 0.247 nan 8.310 nan 0.000 0.516 587 c N 4.757 123.322 118.600 -0.058 0.000 3.414 587 c HA 0.569 5.126 4.570 -0.022 0.000 0.208 587 c C -0.404 173.677 174.090 -0.015 0.000 1.422 587 c CA -0.511 55.776 56.329 -0.071 0.000 1.437 587 c CB -1.345 41.173 42.510 0.012 0.000 1.850 587 c HN 0.717 nan 8.230 nan 0.000 0.481 588 H N 0.896 119.952 119.070 -0.023 0.000 2.894 588 H HA 0.434 4.978 4.556 -0.021 0.000 0.368 588 H C 0.012 175.296 175.328 -0.074 0.000 1.181 588 H CA -0.871 55.164 56.048 -0.022 0.000 1.146 588 H CB 0.900 30.654 29.762 -0.013 0.000 1.839 588 H HN 0.273 nan 8.280 nan 0.000 0.557 589 L N 0.160 121.434 121.223 0.086 0.000 2.209 589 L HA 0.341 4.668 4.340 -0.022 0.000 0.207 589 L C 0.975 177.861 176.870 0.027 0.000 1.094 589 L CA 1.128 55.942 54.840 -0.043 0.000 0.790 589 L CB -0.072 41.973 42.059 -0.022 0.000 0.932 589 L HN 0.782 nan 8.230 nan 0.000 0.447 590 A N -1.074 121.826 122.820 0.134 0.000 2.544 590 A HA 0.568 4.875 4.320 -0.022 0.000 0.291 590 A C -1.461 176.080 177.584 -0.071 0.000 1.055 590 A CA -0.496 51.577 52.037 0.060 0.000 0.651 590 A CB 0.952 19.928 19.000 -0.041 0.000 1.296 590 A HN -0.245 nan 8.150 nan 0.000 0.431 591 V N 0.882 120.692 119.914 -0.173 0.000 2.407 591 V HA 0.647 4.754 4.120 -0.022 0.000 0.278 591 V C 0.627 176.483 176.094 -0.395 0.000 1.037 591 V CA 0.179 62.295 62.300 -0.306 0.000 0.900 591 V CB 1.067 32.736 31.823 -0.256 0.000 0.983 591 V HN 1.527 nan 8.190 nan 0.000 0.459 592 A N 7.885 130.346 122.820 -0.599 0.000 2.317 592 A HA 0.862 5.169 4.320 -0.022 0.000 0.327 592 A C -2.554 174.586 177.584 -0.740 0.000 1.178 592 A CA -1.915 49.623 52.037 -0.832 0.000 0.817 592 A CB 0.982 19.241 19.000 -1.234 0.000 1.189 592 A HN 0.619 nan 8.150 nan 0.000 0.489 593 P HA 0.054 nan 4.420 nan 0.000 0.271 593 P C -0.549 176.760 177.300 0.015 0.000 1.216 593 P CA -0.286 62.650 63.100 -0.273 0.000 0.771 593 P CB 0.425 31.976 31.700 -0.248 0.000 0.864 594 N N 1.486 120.295 118.700 0.181 0.000 2.329 594 N HA -0.042 4.685 4.740 -0.022 0.000 0.237 594 N C 0.520 176.414 175.510 0.639 0.000 1.258 594 N CA 0.363 53.691 53.050 0.463 0.000 0.866 594 N CB -0.349 38.336 38.487 0.331 0.000 1.102 594 N HN 0.466 nan 8.380 nan 0.000 0.440 595 H N -0.173 119.154 119.070 0.427 0.000 2.972 595 H HA 0.291 4.835 4.556 -0.020 0.000 0.343 595 H C -0.107 175.396 175.328 0.291 0.000 1.054 595 H CA -0.200 56.056 56.048 0.347 0.000 1.412 595 H CB 0.547 30.485 29.762 0.294 0.000 1.385 595 H HN 0.530 nan 8.280 nan 0.000 0.600 596 A N 3.114 126.118 122.820 0.308 0.000 2.498 596 A HA 0.407 4.714 4.320 -0.022 0.000 0.298 596 A C -0.640 177.041 177.584 0.161 0.000 1.075 596 A CA -0.745 51.391 52.037 0.165 0.000 0.714 596 A CB 1.268 20.172 19.000 -0.160 0.000 1.299 596 A HN 0.461 nan 8.150 nan 0.000 0.407 597 V N 1.727 121.766 119.914 0.209 0.000 2.572 597 V HA 0.394 4.501 4.120 -0.022 0.000 0.291 597 V C 0.467 176.598 176.094 0.062 0.000 1.039 597 V CA 0.137 62.558 62.300 0.201 0.000 1.055 597 V CB 0.741 32.792 31.823 0.381 0.000 0.969 597 V HN 1.094 nan 8.190 nan 0.000 0.482 598 V N 2.477 122.384 119.914 -0.011 0.000 2.769 598 V HA 1.043 5.150 4.120 -0.022 0.000 0.312 598 V C -0.243 175.810 176.094 -0.068 0.000 1.061 598 V CA -0.229 62.051 62.300 -0.034 0.000 0.931 598 V CB 1.933 33.733 31.823 -0.038 0.000 1.010 598 V HN 1.015 nan 8.190 nan 0.000 0.433 599 S N 3.046 118.727 115.700 -0.033 0.000 2.638 599 S HA 0.656 5.113 4.470 -0.022 0.000 0.274 599 S C -0.535 174.055 174.600 -0.018 0.000 1.157 599 S CA -1.135 57.045 58.200 -0.033 0.000 0.826 599 S CB 1.829 65.037 63.200 0.014 0.000 1.139 599 S HN 0.998 nan 8.310 nan 0.000 0.474 600 R N 1.126 121.616 120.500 -0.017 0.000 2.570 600 R HA 0.165 4.492 4.340 -0.022 0.000 0.277 600 R C 1.788 178.099 176.300 0.019 0.000 1.039 600 R CA 0.650 56.746 56.100 -0.006 0.000 1.065 600 R CB 0.487 30.782 30.300 -0.009 0.000 0.964 600 R HN 0.925 nan 8.270 nan 0.000 0.428 601 S N 1.977 117.689 115.700 0.021 0.000 2.400 601 S HA -0.195 4.262 4.470 -0.022 0.000 0.232 601 S C 1.237 175.862 174.600 0.042 0.000 1.025 601 S CA 1.575 59.796 58.200 0.035 0.000 0.993 601 S CB -0.168 63.053 63.200 0.035 0.000 0.808 601 S HN 0.818 nan 8.310 nan 0.000 0.478 602 D N 0.744 121.167 120.400 0.038 0.000 2.348 602 D HA -0.092 4.535 4.640 -0.022 0.000 0.216 602 D C 1.619 177.961 176.300 0.069 0.000 0.970 602 D CA 0.433 54.461 54.000 0.046 0.000 0.889 602 D CB -0.227 40.594 40.800 0.036 0.000 0.912 602 D HN 0.344 nan 8.370 nan 0.000 0.524 603 R N -0.105 120.441 120.500 0.077 0.000 2.404 603 R HA 0.352 4.679 4.340 -0.022 0.000 0.237 603 R C 2.026 178.418 176.300 0.153 0.000 0.907 603 R CA 0.570 56.745 56.100 0.124 0.000 1.063 603 R CB -0.082 30.282 30.300 0.107 0.000 1.134 603 R HN 0.189 nan 8.270 nan 0.000 0.529 604 A N 1.645 124.528 122.820 0.105 0.000 1.892 604 A HA -0.190 4.117 4.320 -0.022 0.000 0.218 604 A C 2.296 179.946 177.584 0.110 0.000 1.188 604 A CA 2.233 54.328 52.037 0.097 0.000 0.631 604 A CB -0.551 18.491 19.000 0.071 0.000 0.822 604 A HN 0.288 nan 8.150 nan 0.000 0.447 605 A N -1.631 121.250 122.820 0.102 0.000 1.933 605 A HA -0.203 4.104 4.320 -0.022 0.000 0.218 605 A C 2.157 179.803 177.584 0.104 0.000 1.175 605 A CA 1.770 53.857 52.037 0.084 0.000 0.628 605 A CB -0.882 18.150 19.000 0.054 0.000 0.814 605 A HN 0.804 nan 8.150 nan 0.000 0.444 606 H N -0.301 118.796 119.070 0.045 0.000 2.363 606 H HA -0.050 4.494 4.556 -0.020 0.000 0.301 606 H C 2.006 177.402 175.328 0.114 0.000 1.074 606 H CA 1.885 57.971 56.048 0.063 0.000 1.354 606 H CB -0.029 29.791 29.762 0.097 0.000 1.397 606 H HN 0.209 nan 8.280 nan 0.000 0.516 607 V N 1.516 121.497 119.914 0.110 0.000 2.332 607 V HA -0.236 3.871 4.120 -0.022 0.000 0.248 607 V C 2.588 178.755 176.094 0.121 0.000 1.055 607 V CA 2.209 64.580 62.300 0.118 0.000 1.038 607 V CB -0.607 31.328 31.823 0.187 0.000 0.651 607 V HN 0.470 nan 8.190 nan 0.000 0.450 608 E N -0.105 120.162 120.200 0.111 0.000 2.038 608 E HA -0.330 4.007 4.350 -0.022 0.000 0.195 608 E C 2.335 178.988 176.600 0.088 0.000 1.000 608 E CA 1.929 58.397 56.400 0.112 0.000 0.803 608 E CB -0.197 29.558 29.700 0.092 0.000 0.750 608 E HN 0.703 nan 8.360 nan 0.000 0.448 609 Q N 0.314 120.138 119.800 0.039 0.000 2.045 609 Q HA -0.193 4.134 4.340 -0.022 0.000 0.206 609 Q C 2.240 178.269 176.000 0.048 0.000 0.991 609 Q CA 2.297 58.114 55.803 0.023 0.000 0.851 609 Q CB -0.094 28.633 28.738 -0.019 0.000 0.911 609 Q HN 0.261 nan 8.270 nan 0.000 0.418 610 V N 1.234 121.148 119.914 0.000 0.000 2.332 610 V HA -0.288 3.819 4.120 -0.022 0.000 0.248 610 V C 2.452 178.661 176.094 0.192 0.000 1.055 610 V CA 1.719 64.067 62.300 0.079 0.000 1.038 610 V CB -0.541 31.276 31.823 -0.009 0.000 0.651 610 V HN 0.416 nan 8.190 nan 0.000 0.450 611 L N -0.966 120.379 121.223 0.202 0.000 2.093 611 L HA -0.141 4.186 4.340 -0.022 0.000 0.208 611 L C 2.379 179.356 176.870 0.177 0.000 1.085 611 L CA 1.284 56.272 54.840 0.247 0.000 0.755 611 L CB -0.353 41.892 42.059 0.311 0.000 0.904 611 L HN 0.322 nan 8.230 nan 0.000 0.435 612 L N -0.939 120.375 121.223 0.152 0.000 2.046 612 L HA -0.281 4.046 4.340 -0.022 0.000 0.208 612 L C 2.647 179.591 176.870 0.122 0.000 1.077 612 L CA 1.379 56.290 54.840 0.118 0.000 0.747 612 L CB -0.680 41.440 42.059 0.102 0.000 0.896 612 L HN 0.358 nan 8.230 nan 0.000 0.432 613 H N -0.501 118.599 119.070 0.050 0.000 2.389 613 H HA -0.131 4.414 4.556 -0.018 0.000 0.299 613 H C 2.300 177.653 175.328 0.041 0.000 1.081 613 H CA 1.305 57.371 56.048 0.031 0.000 1.345 613 H CB 0.155 29.936 29.762 0.032 0.000 1.393 613 H HN 0.145 nan 8.280 nan 0.000 0.520 614 Q N 0.262 120.070 119.800 0.014 0.000 2.181 614 Q HA -0.189 4.138 4.340 -0.022 0.000 0.205 614 Q C 2.293 178.281 176.000 -0.020 0.000 0.980 614 Q CA 1.952 57.805 55.803 0.084 0.000 0.862 614 Q CB -0.240 28.729 28.738 0.385 0.000 0.905 614 Q HN 0.894 nan 8.270 nan 0.000 0.429 615 Q N -1.196 118.568 119.800 -0.061 0.000 2.302 615 Q HA 0.158 4.485 4.340 -0.022 0.000 0.202 615 Q C 1.893 177.812 176.000 -0.136 0.000 0.936 615 Q CA 0.880 56.607 55.803 -0.127 0.000 0.886 615 Q CB -0.203 28.515 28.738 -0.033 0.000 0.986 615 Q HN 0.173 nan 8.270 nan 0.000 0.487 616 A N 1.671 124.416 122.820 -0.124 0.000 1.978 616 A HA -0.121 4.186 4.320 -0.022 0.000 0.220 616 A C 2.070 179.502 177.584 -0.254 0.000 1.170 616 A CA 1.375 53.329 52.037 -0.138 0.000 0.636 616 A CB -0.535 18.417 19.000 -0.080 0.000 0.810 616 A HN 0.437 nan 8.150 nan 0.000 0.448 617 L N -3.274 117.688 121.223 -0.435 0.000 2.168 617 L HA 0.108 4.435 4.340 -0.022 0.000 0.203 617 L C 1.455 177.845 176.870 -0.799 0.000 1.078 617 L CA 0.843 55.239 54.840 -0.741 0.000 0.780 617 L CB -0.184 41.150 42.059 -1.209 0.000 0.939 617 L HN 0.403 nan 8.230 nan 0.000 0.451 618 F N -0.499 119.324 119.950 -0.211 0.000 2.746 618 F HA 0.359 4.867 4.527 -0.032 0.000 0.320 618 F C 1.487 176.985 175.800 -0.503 0.000 1.097 618 F CA -0.612 57.204 58.000 -0.308 0.000 1.195 618 F CB -0.444 38.390 39.000 -0.277 0.000 1.056 618 F HN -0.132 nan 8.300 nan 0.000 0.562 619 G N 0.281 108.902 108.800 -0.298 0.000 2.489 619 G HA2 0.057 4.004 3.960 -0.022 0.000 0.271 619 G HA3 0.057 4.004 3.960 -0.022 0.000 0.271 619 G C 1.147 175.993 174.900 -0.089 0.000 1.427 619 G CA -0.298 44.645 45.100 -0.261 0.000 1.057 619 G HN 0.114 nan 8.290 nan 0.000 0.532 620 K N -0.562 119.877 120.400 0.064 0.000 2.063 620 K HA -0.085 4.222 4.320 -0.022 0.000 0.208 620 K C 0.850 177.438 176.600 -0.020 0.000 1.048 620 K CA 1.435 57.742 56.287 0.034 0.000 0.928 620 K CB -0.040 32.486 32.500 0.042 0.000 0.713 620 K HN 0.375 nan 8.250 nan 0.000 0.442 621 N N 0.316 118.998 118.700 -0.029 0.000 2.338 621 N HA 0.089 4.816 4.740 -0.022 0.000 0.251 621 N C -0.289 175.182 175.510 -0.066 0.000 1.199 621 N CA 0.017 53.042 53.050 -0.042 0.000 0.879 621 N CB 1.089 39.557 38.487 -0.032 0.000 1.159 621 N HN 0.135 nan 8.380 nan 0.000 0.514 622 G N 0.885 109.628 108.800 -0.094 0.000 2.484 622 G HA2 -0.059 3.889 3.960 -0.022 0.000 0.235 622 G HA3 -0.059 3.889 3.960 -0.022 0.000 0.235 622 G C 1.119 175.936 174.900 -0.138 0.000 1.282 622 G CA -0.115 44.896 45.100 -0.148 0.000 0.857 622 G HN -0.032 nan 8.290 nan 0.000 0.571 623 K N 0.873 121.175 120.400 -0.165 0.000 2.144 623 K HA -0.144 4.163 4.320 -0.022 0.000 0.209 623 K C 1.696 178.223 176.600 -0.122 0.000 1.047 623 K CA 2.012 58.216 56.287 -0.138 0.000 0.927 623 K CB 0.090 32.490 32.500 -0.166 0.000 0.716 623 K HN 0.489 nan 8.250 nan 0.000 0.454 624 N N -1.615 116.982 118.700 -0.170 0.000 2.171 624 N HA 0.020 4.747 4.740 -0.022 0.000 0.212 624 N C 0.982 176.521 175.510 0.047 0.000 1.184 624 N CA 0.194 53.206 53.050 -0.063 0.000 0.888 624 N CB -0.010 38.417 38.487 -0.100 0.000 1.038 624 N HN 0.202 nan 8.380 nan 0.000 0.517 625 c N 2.176 120.767 118.600 -0.016 0.000 2.928 625 c HA 0.065 4.622 4.570 -0.022 0.000 0.291 625 c C -0.528 173.552 174.090 -0.016 0.000 1.260 625 c CA 1.140 57.461 56.329 -0.014 0.000 1.756 625 c CB -1.045 41.409 42.510 -0.093 0.000 2.125 625 c HN 0.175 nan 8.230 nan 0.000 0.467 626 P HA -0.072 nan 4.420 nan 0.000 0.218 626 P C 0.905 178.205 177.300 0.001 0.000 1.148 626 P CA 1.922 65.006 63.100 -0.026 0.000 0.822 626 P CB -0.289 31.397 31.700 -0.023 0.000 0.784 627 D N -0.556 119.856 120.400 0.020 0.000 2.106 627 D HA -0.053 4.574 4.640 -0.022 0.000 0.203 627 D C 1.711 178.053 176.300 0.069 0.000 0.977 627 D CA 1.177 55.199 54.000 0.036 0.000 0.844 627 D CB -0.105 40.712 40.800 0.030 0.000 1.002 627 D HN 0.277 nan 8.370 nan 0.000 0.461 628 K N -1.018 119.453 120.400 0.119 0.000 2.216 628 K HA 0.162 4.469 4.320 -0.022 0.000 0.207 628 K C 0.141 176.897 176.600 0.259 0.000 1.041 628 K CA 0.040 56.434 56.287 0.178 0.000 0.966 628 K CB 1.109 33.738 32.500 0.215 0.000 0.955 628 K HN 0.014 nan 8.250 nan 0.000 0.468 629 F N 0.535 120.552 119.950 0.111 0.000 2.615 629 F HA 0.294 4.823 4.527 0.003 0.000 0.312 629 F C -1.798 174.016 175.800 0.023 0.000 1.119 629 F CA -1.193 56.805 58.000 -0.003 0.000 0.979 629 F CB 1.428 40.299 39.000 -0.216 0.000 1.266 629 F HN -0.067 nan 8.300 nan 0.000 0.444 630 c N 7.308 125.375 118.600 -0.890 0.000 2.293 630 c HA 0.361 4.918 4.570 -0.022 0.000 0.323 630 c C 1.736 175.030 174.090 -1.326 0.000 1.240 630 c CA -0.716 55.133 56.329 -0.801 0.000 1.497 630 c CB 0.362 42.623 42.510 -0.415 0.000 2.171 630 c HN 1.050 nan 8.230 nan 0.000 0.465 631 L N 1.503 121.977 121.223 -1.249 0.000 2.081 631 L HA -0.142 4.185 4.340 -0.022 0.000 0.212 631 L C 1.167 177.549 176.870 -0.814 0.000 1.080 631 L CA 1.997 56.084 54.840 -1.255 0.000 0.754 631 L CB -0.115 40.962 42.059 -1.636 0.000 0.893 631 L HN 0.685 nan 8.230 nan 0.000 0.433 632 F N -0.892 118.819 119.950 -0.398 0.000 2.668 632 F HA 0.238 4.742 4.527 -0.039 0.000 0.297 632 F C 0.546 176.250 175.800 -0.159 0.000 1.124 632 F CA -0.389 57.472 58.000 -0.231 0.000 1.353 632 F CB -0.213 38.649 39.000 -0.230 0.000 0.992 632 F HN -0.214 nan 8.300 nan 0.000 0.524 633 K N 0.427 120.771 120.400 -0.093 0.000 2.259 633 K HA 0.651 4.958 4.320 -0.022 0.000 0.249 633 K C 0.302 176.878 176.600 -0.041 0.000 0.942 633 K CA -0.271 55.979 56.287 -0.062 0.000 0.816 633 K CB 1.901 34.335 32.500 -0.110 0.000 1.155 633 K HN -0.017 nan 8.250 nan 0.000 0.428 634 S N -0.442 115.269 115.700 0.018 0.000 2.530 634 S HA 0.071 4.528 4.470 -0.022 0.000 0.203 634 S C -0.840 173.799 174.600 0.065 0.000 0.787 634 S CA -0.781 57.450 58.200 0.051 0.000 1.015 634 S CB -0.614 62.639 63.200 0.090 0.000 1.687 634 S HN 0.630 nan 8.310 nan 0.000 0.484 635 E N 1.029 121.256 120.200 0.045 0.000 2.160 635 E HA -0.239 4.098 4.350 -0.022 0.000 0.180 635 E C 0.412 177.058 176.600 0.078 0.000 1.452 635 E CA 0.768 57.198 56.400 0.050 0.000 0.683 635 E CB -2.177 27.554 29.700 0.052 0.000 1.072 635 E HN 0.779 nan 8.360 nan 0.000 0.332 636 T N -1.792 112.808 114.554 0.076 0.000 6.974 636 T HA -0.300 4.037 4.350 -0.022 0.000 0.287 636 T C 0.897 175.691 174.700 0.156 0.000 2.146 636 T CA 2.120 64.283 62.100 0.104 0.000 3.451 636 T CB -0.551 68.378 68.868 0.102 0.000 1.630 636 T HN 0.465 nan 8.240 nan 0.000 1.173 637 K N 0.692 121.183 120.400 0.152 0.000 2.379 637 K HA 0.286 4.593 4.320 -0.022 0.000 0.194 637 K C 0.773 177.487 176.600 0.189 0.000 1.031 637 K CA 0.582 56.976 56.287 0.178 0.000 1.037 637 K CB 0.041 32.635 32.500 0.157 0.000 0.824 637 K HN 0.673 nan 8.250 nan 0.000 0.516 638 N N 1.346 120.150 118.700 0.174 0.000 2.714 638 N HA -0.185 4.542 4.740 -0.022 0.000 0.253 638 N C -1.300 174.336 175.510 0.210 0.000 1.024 638 N CA -0.036 53.131 53.050 0.195 0.000 0.726 638 N CB -1.236 37.387 38.487 0.227 0.000 0.908 638 N HN 0.150 nan 8.380 nan 0.000 0.542 639 L N 1.009 122.345 121.223 0.188 0.000 2.281 639 L HA 0.312 4.639 4.340 -0.022 0.000 0.285 639 L C 1.610 178.582 176.870 0.171 0.000 1.074 639 L CA -0.512 54.434 54.840 0.176 0.000 0.817 639 L CB 0.731 42.883 42.059 0.155 0.000 1.168 639 L HN 0.340 nan 8.230 nan 0.000 0.434 640 L N 1.450 122.750 121.223 0.128 0.000 3.888 640 L HA -0.344 3.983 4.340 -0.022 0.000 0.362 640 L C -0.269 176.378 176.870 -0.371 0.000 0.963 640 L CA 1.551 56.371 54.840 -0.034 0.000 2.926 640 L CB -1.201 40.853 42.059 -0.007 0.000 0.851 640 L HN 0.404 nan 8.230 nan 0.000 0.728 641 F N -0.439 119.659 119.950 0.246 0.000 2.603 641 F HA 0.470 4.984 4.527 -0.022 0.000 0.317 641 F C 0.607 176.509 175.800 0.171 0.000 1.066 641 F CA -1.044 57.100 58.000 0.240 0.000 0.941 641 F CB 0.763 39.942 39.000 0.298 0.000 1.291 641 F HN -0.150 nan 8.300 nan 0.000 0.472 642 N N 1.555 120.427 118.700 0.287 0.000 2.458 642 N HA -0.022 4.705 4.740 -0.022 0.000 0.258 642 N C 0.453 176.015 175.510 0.087 0.000 1.219 642 N CA 0.295 53.417 53.050 0.120 0.000 0.902 642 N CB 0.699 39.156 38.487 -0.049 0.000 1.076 642 N HN 0.591 nan 8.380 nan 0.000 0.455 643 D N 0.703 121.144 120.400 0.067 0.000 2.265 643 D HA -0.152 4.475 4.640 -0.022 0.000 0.208 643 D C 1.150 177.437 176.300 -0.022 0.000 0.977 643 D CA 1.086 55.113 54.000 0.045 0.000 0.871 643 D CB -0.067 40.756 40.800 0.040 0.000 0.925 643 D HN 0.620 nan 8.370 nan 0.000 0.485 644 N N -0.031 118.619 118.700 -0.082 0.000 2.383 644 N HA -0.067 4.660 4.740 -0.022 0.000 0.192 644 N C -0.357 175.042 175.510 -0.185 0.000 1.141 644 N CA 0.088 53.062 53.050 -0.126 0.000 0.851 644 N CB -0.617 37.780 38.487 -0.150 0.000 0.976 644 N HN -0.207 nan 8.380 nan 0.000 0.465 645 T N 0.842 115.239 114.554 -0.262 0.000 2.817 645 T HA -0.012 4.325 4.350 -0.022 0.000 0.295 645 T C 0.950 175.339 174.700 -0.518 0.000 0.958 645 T CA -0.178 61.626 62.100 -0.493 0.000 1.157 645 T CB 1.600 69.935 68.868 -0.888 0.000 0.898 645 T HN 0.292 nan 8.240 nan 0.000 0.536 646 E N 1.176 121.163 120.200 -0.355 0.000 2.086 646 E HA 0.004 4.341 4.350 -0.022 0.000 0.190 646 E C 0.799 177.259 176.600 -0.234 0.000 0.975 646 E CA 0.587 56.858 56.400 -0.216 0.000 0.813 646 E CB 0.303 29.922 29.700 -0.135 0.000 0.768 646 E HN 0.878 nan 8.360 nan 0.000 0.457 647 c N -2.021 116.378 118.600 -0.336 0.000 3.275 647 c HA 0.534 5.091 4.570 -0.022 0.000 0.340 647 c C -1.207 172.742 174.090 -0.235 0.000 1.366 647 c CA -1.395 54.807 56.329 -0.212 0.000 1.227 647 c CB 0.126 42.609 42.510 -0.045 0.000 1.512 647 c HN 0.107 nan 8.230 nan 0.000 0.461 648 L N 2.444 123.625 121.223 -0.071 0.000 2.265 648 L HA 0.653 4.980 4.340 -0.022 0.000 0.288 648 L C 0.761 177.655 176.870 0.041 0.000 1.058 648 L CA -0.087 54.759 54.840 0.010 0.000 0.809 648 L CB 1.126 43.247 42.059 0.103 0.000 1.179 648 L HN 0.994 nan 8.230 nan 0.000 0.429 649 A N 4.301 127.149 122.820 0.046 0.000 2.306 649 A HA 0.487 4.794 4.320 -0.022 0.000 0.314 649 A C -0.136 177.489 177.584 0.069 0.000 1.164 649 A CA -0.716 51.349 52.037 0.046 0.000 0.822 649 A CB 0.548 19.567 19.000 0.033 0.000 1.130 649 A HN 0.705 nan 8.150 nan 0.000 0.496 650 K N 1.491 121.926 120.400 0.059 0.000 2.380 650 K HA 0.164 4.471 4.320 -0.022 0.000 0.267 650 K C 0.386 177.029 176.600 0.071 0.000 0.990 650 K CA -0.069 56.257 56.287 0.064 0.000 0.946 650 K CB 0.514 33.045 32.500 0.052 0.000 0.937 650 K HN 0.651 nan 8.250 nan 0.000 0.491 651 L N 1.099 122.370 121.223 0.079 0.000 2.116 651 L HA 0.096 4.424 4.340 -0.022 0.000 0.200 651 L C 0.758 177.678 176.870 0.083 0.000 1.084 651 L CA 0.712 55.614 54.840 0.103 0.000 0.766 651 L CB -0.303 41.829 42.059 0.122 0.000 0.930 651 L HN 1.021 nan 8.230 nan 0.000 0.453 652 G N -0.531 108.310 108.800 0.069 0.000 3.391 652 G HA2 0.113 4.061 3.960 -0.022 0.000 0.675 652 G HA3 0.113 4.061 3.960 -0.022 0.000 0.675 652 G C 0.595 175.528 174.900 0.055 0.000 0.899 652 G CA -0.012 45.120 45.100 0.053 0.000 0.755 652 G HN 0.889 nan 8.290 nan 0.000 0.475 653 G N 2.042 110.871 108.800 0.048 0.000 2.163 653 G HA2 -0.087 3.860 3.960 -0.022 0.000 0.213 653 G HA3 -0.087 3.860 3.960 -0.022 0.000 0.213 653 G C 0.625 175.557 174.900 0.054 0.000 0.991 653 G CA 0.497 45.624 45.100 0.046 0.000 0.653 653 G HN 1.949 nan 8.290 nan 0.000 0.518 654 R N 0.070 120.605 120.500 0.058 0.000 2.247 654 R HA -0.157 4.170 4.340 -0.022 0.000 0.214 654 R C -1.836 174.508 176.300 0.073 0.000 0.709 654 R CA 0.931 57.069 56.100 0.063 0.000 0.482 654 R CB -1.042 29.289 30.300 0.051 0.000 1.360 654 R HN 0.514 nan 8.270 nan 0.000 0.542 655 P HA 0.027 nan 4.420 nan 0.000 0.275 655 P C 0.377 177.746 177.300 0.115 0.000 1.228 655 P CA -0.213 62.953 63.100 0.110 0.000 0.786 655 P CB 0.889 32.693 31.700 0.173 0.000 0.927 656 T N -0.193 114.415 114.554 0.090 0.000 2.698 656 T HA 0.038 4.375 4.350 -0.022 0.000 0.295 656 T C 1.324 176.109 174.700 0.142 0.000 1.007 656 T CA -0.060 62.101 62.100 0.102 0.000 0.980 656 T CB -0.120 68.769 68.868 0.035 0.000 1.036 656 T HN 0.534 nan 8.240 nan 0.000 0.526 657 Y N -0.788 119.578 120.300 0.110 0.000 2.352 657 Y HA 0.159 4.696 4.550 -0.022 0.000 0.292 657 Y C 2.264 178.284 175.900 0.200 0.000 1.136 657 Y CA 1.054 59.250 58.100 0.160 0.000 1.227 657 Y CB -0.580 37.940 38.460 0.100 0.000 0.991 657 Y HN 0.723 nan 8.280 nan 0.000 0.545 658 E N 0.677 120.427 120.200 -0.751 0.000 2.107 658 E HA -0.143 4.195 4.350 -0.022 0.000 0.191 658 E C 1.895 178.403 176.600 -0.153 0.000 0.982 658 E CA 1.246 57.325 56.400 -0.535 0.000 0.809 658 E CB 0.003 29.366 29.700 -0.563 0.000 0.756 658 E HN 0.703 nan 8.360 nan 0.000 0.459 659 E N -0.269 119.883 120.200 -0.080 0.000 2.152 659 E HA -0.182 4.155 4.350 -0.022 0.000 0.192 659 E C 1.695 178.323 176.600 0.047 0.000 0.983 659 E CA 0.643 57.041 56.400 -0.004 0.000 0.818 659 E CB -0.081 29.630 29.700 0.019 0.000 0.758 659 E HN 0.282 nan 8.360 nan 0.000 0.467 660 Y N 1.458 121.774 120.300 0.026 0.000 2.163 660 Y HA -0.164 4.372 4.550 -0.023 0.000 0.288 660 Y C 1.888 177.847 175.900 0.099 0.000 1.136 660 Y CA 1.402 59.547 58.100 0.075 0.000 1.147 660 Y CB -0.077 38.455 38.460 0.119 0.000 0.987 660 Y HN -0.074 nan 8.280 nan 0.000 0.509 661 L N -0.169 121.147 121.223 0.155 0.000 2.141 661 L HA 0.077 4.404 4.340 -0.022 0.000 0.209 661 L C 1.138 178.058 176.870 0.084 0.000 1.094 661 L CA 0.720 55.669 54.840 0.181 0.000 0.763 661 L CB -1.197 41.093 42.059 0.384 0.000 0.908 661 L HN 0.479 nan 8.230 nan 0.000 0.437 662 G N -0.830 107.985 108.800 0.025 0.000 2.721 662 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.686 662 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.686 662 G C 0.383 175.300 174.900 0.029 0.000 1.236 662 G CA -0.265 44.838 45.100 0.004 0.000 0.786 662 G HN 0.048 nan 8.290 nan 0.000 0.616 663 T N 0.544 115.101 114.554 0.004 0.000 2.746 663 T HA -0.114 4.223 4.350 -0.022 0.000 0.267 663 T C 1.969 176.677 174.700 0.013 0.000 1.039 663 T CA 1.995 64.096 62.100 0.001 0.000 1.142 663 T CB -0.212 68.652 68.868 -0.007 0.000 0.866 663 T HN 0.778 nan 8.240 nan 0.000 0.444 664 E N 0.011 120.225 120.200 0.022 0.000 2.048 664 E HA -0.262 4.076 4.350 -0.022 0.000 0.202 664 E C 2.047 178.695 176.600 0.081 0.000 1.021 664 E CA 1.543 57.964 56.400 0.034 0.000 0.825 664 E CB -0.262 29.452 29.700 0.024 0.000 0.756 664 E HN 0.564 nan 8.360 nan 0.000 0.454 665 Y N 0.493 120.763 120.300 -0.049 0.000 2.220 665 Y HA -0.125 4.413 4.550 -0.020 0.000 0.291 665 Y C 2.097 177.966 175.900 -0.051 0.000 1.129 665 Y CA 1.038 59.106 58.100 -0.053 0.000 1.161 665 Y CB -0.394 38.035 38.460 -0.052 0.000 0.997 665 Y HN -0.067 nan 8.280 nan 0.000 0.522 666 V N 0.132 119.977 119.914 -0.116 0.000 2.343 666 V HA -0.333 3.774 4.120 -0.022 0.000 0.247 666 V C 2.488 178.498 176.094 -0.139 0.000 1.051 666 V CA 2.557 64.774 62.300 -0.138 0.000 1.036 666 V CB -1.403 30.443 31.823 0.038 0.000 0.654 666 V HN 0.652 nan 8.190 nan 0.000 0.451 667 T N -1.238 113.271 114.554 -0.075 0.000 2.857 667 T HA -0.079 4.258 4.350 -0.022 0.000 0.266 667 T C 1.988 176.634 174.700 -0.091 0.000 1.048 667 T CA 1.268 63.335 62.100 -0.055 0.000 1.139 667 T CB -0.484 68.371 68.868 -0.022 0.000 0.874 667 T HN 0.457 nan 8.240 nan 0.000 0.455 668 A N 2.138 124.896 122.820 -0.103 0.000 1.873 668 A HA -0.025 4.282 4.320 -0.022 0.000 0.218 668 A C 2.393 179.863 177.584 -0.191 0.000 1.193 668 A CA 1.870 53.844 52.037 -0.105 0.000 0.629 668 A CB -1.037 17.947 19.000 -0.027 0.000 0.826 668 A HN 0.588 nan 8.150 nan 0.000 0.447 669 I N -0.268 120.075 120.570 -0.379 0.000 2.226 669 I HA -0.285 3.872 4.170 -0.022 0.000 0.245 669 I C 2.989 178.902 176.117 -0.340 0.000 1.100 669 I CA 1.061 62.063 61.300 -0.496 0.000 1.374 669 I CB -0.469 36.913 38.000 -1.030 0.000 1.057 669 I HN 0.372 nan 8.210 nan 0.000 0.413 670 A N 1.177 123.847 122.820 -0.250 0.000 1.873 670 A HA -0.269 4.038 4.320 -0.022 0.000 0.218 670 A C 2.156 179.720 177.584 -0.034 0.000 1.193 670 A CA 2.230 54.234 52.037 -0.055 0.000 0.629 670 A CB -0.893 18.117 19.000 0.017 0.000 0.826 670 A HN 0.442 nan 8.150 nan 0.000 0.447 671 N N -0.399 118.273 118.700 -0.047 0.000 2.094 671 N HA -0.175 4.552 4.740 -0.022 0.000 0.191 671 N C 1.651 177.153 175.510 -0.013 0.000 1.023 671 N CA 1.760 54.796 53.050 -0.024 0.000 0.857 671 N CB -0.505 37.964 38.487 -0.030 0.000 1.013 671 N HN 0.434 nan 8.380 nan 0.000 0.426 672 L N 1.950 123.150 121.223 -0.039 0.000 2.093 672 L HA -0.050 4.277 4.340 -0.022 0.000 0.208 672 L C 1.833 178.736 176.870 0.056 0.000 1.085 672 L CA 1.669 56.504 54.840 -0.008 0.000 0.755 672 L CB -0.339 41.678 42.059 -0.072 0.000 0.904 672 L HN -0.078 nan 8.230 nan 0.000 0.435 673 K N -0.071 120.344 120.400 0.025 0.000 2.283 673 K HA -0.105 4.202 4.320 -0.022 0.000 0.202 673 K C 1.926 178.574 176.600 0.081 0.000 1.048 673 K CA 0.616 56.944 56.287 0.068 0.000 0.948 673 K CB -0.203 32.333 32.500 0.060 0.000 0.742 673 K HN 0.415 nan 8.250 nan 0.000 0.458 674 K N 0.357 120.793 120.400 0.061 0.000 2.160 674 K HA -0.146 4.161 4.320 -0.022 0.000 0.206 674 K C 2.082 178.722 176.600 0.068 0.000 1.047 674 K CA 1.168 57.488 56.287 0.054 0.000 0.930 674 K CB -0.256 32.266 32.500 0.037 0.000 0.720 674 K HN 0.165 nan 8.250 nan 0.000 0.450 675 c N 0.429 119.095 118.600 0.110 0.000 2.464 675 c HA 0.074 4.631 4.570 -0.022 0.000 0.278 675 c C 1.777 175.941 174.090 0.123 0.000 1.375 675 c CA -0.077 56.326 56.329 0.123 0.000 1.761 675 c CB -0.267 42.382 42.510 0.232 0.000 1.944 675 c HN 0.270 nan 8.230 nan 0.000 0.509 682 E N -0.049 120.163 120.200 0.020 0.000 2.354 682 E HA 0.878 5.215 4.350 -0.022 0.000 0.283 682 E C -0.988 175.604 176.600 -0.013 0.000 0.938 682 E CA -0.436 55.971 56.400 0.010 0.000 0.777 682 E CB 2.148 31.858 29.700 0.017 0.000 1.222 682 E HN 0.308 nan 8.360 nan 0.000 0.423 683 A N 1.178 123.975 122.820 -0.039 0.000 2.550 683 A HA 0.449 4.756 4.320 -0.022 0.000 0.295 683 A C -1.141 176.382 177.584 -0.101 0.000 1.001 683 A CA -0.560 51.442 52.037 -0.058 0.000 0.660 683 A CB 0.748 19.718 19.000 -0.049 0.000 1.308 683 A HN 1.022 nan 8.150 nan 0.000 0.426 684 c N 1.484 120.025 118.600 -0.099 0.000 2.637 684 c HA 0.554 5.111 4.570 -0.022 0.000 0.418 684 c C 1.838 175.809 174.090 -0.198 0.000 1.319 684 c CA 0.480 56.732 56.329 -0.128 0.000 1.949 684 c CB -0.108 42.369 42.510 -0.055 0.000 2.639 684 c HN 1.815 nan 8.230 nan 0.000 0.594 685 A N 4.479 127.053 122.820 -0.410 0.000 2.168 685 A HA 0.223 4.530 4.320 -0.022 0.000 0.215 685 A C 0.476 177.641 177.584 -0.698 0.000 1.152 685 A CA 0.864 52.519 52.037 -0.636 0.000 0.716 685 A CB -0.242 18.220 19.000 -0.898 0.000 0.794 685 A HN 0.799 nan 8.150 nan 0.000 0.465 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574