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 2doj_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.942 175.900 0.070 0.000 1.272 342 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 342 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 343 T N 1.197 116.023 114.554 0.454 0.000 3.016 343 T HA 0.575 4.953 4.350 0.047 0.000 0.335 343 T C -0.569 174.342 174.700 0.352 0.000 1.176 343 T CA -0.477 61.932 62.100 0.515 0.000 0.987 343 T CB 0.763 69.917 68.868 0.476 0.000 1.073 343 T HN 0.555 nan 8.240 nan 0.000 0.547 344 R N 2.604 123.269 120.500 0.276 0.000 2.437 344 R HA 0.613 4.981 4.340 0.047 0.000 0.310 344 R C -1.473 174.948 176.300 0.202 0.000 0.955 344 R CA -0.659 55.519 56.100 0.130 0.000 0.851 344 R CB 1.788 32.084 30.300 -0.008 0.000 1.161 344 R HN 0.477 nan 8.270 nan 0.000 0.446 345 V N 4.943 124.920 119.914 0.104 0.000 2.435 345 V HA 0.312 4.460 4.120 0.047 0.000 0.290 345 V C -0.219 175.914 176.094 0.064 0.000 1.030 345 V CA -0.748 61.620 62.300 0.112 0.000 0.881 345 V CB 1.984 33.866 31.823 0.098 0.000 0.983 345 V HN 0.472 nan 8.190 nan 0.000 0.445 346 V N 4.554 124.507 119.914 0.066 0.000 2.348 346 V HA 0.278 4.427 4.120 0.047 0.000 0.270 346 V C -0.121 176.015 176.094 0.071 0.000 1.037 346 V CA -0.587 61.736 62.300 0.037 0.000 0.872 346 V CB 1.067 32.889 31.823 -0.002 0.000 1.002 346 V HN 0.841 nan 8.190 nan 0.000 0.464 347 W N 4.813 126.058 121.300 -0.091 0.000 2.316 347 W HA 0.391 5.079 4.660 0.046 0.000 0.321 347 W C -0.246 176.256 176.519 -0.027 0.000 1.203 347 W CA -0.546 56.778 57.345 -0.034 0.000 1.214 347 W CB 1.723 31.171 29.460 -0.019 0.000 1.169 347 W HN 0.574 nan 8.180 nan 0.000 0.561 348 c N 5.640 124.092 118.600 -0.246 0.000 2.255 348 c HA 0.720 5.318 4.570 0.047 0.000 0.326 348 c C 0.304 174.414 174.090 0.033 0.000 1.258 348 c CA -0.307 55.958 56.329 -0.107 0.000 1.676 348 c CB -0.845 41.540 42.510 -0.207 0.000 2.314 348 c HN 0.573 nan 8.230 nan 0.000 0.509 349 A N 5.147 128.029 122.820 0.104 0.000 2.301 349 A HA 0.677 5.025 4.320 0.047 0.000 0.312 349 A C -0.535 177.067 177.584 0.030 0.000 1.182 349 A CA -0.328 51.784 52.037 0.126 0.000 0.826 349 A CB 0.788 19.872 19.000 0.140 0.000 1.134 349 A HN 0.807 nan 8.150 nan 0.000 0.501 350 V N 2.884 122.810 119.914 0.020 0.000 2.304 350 V HA 0.615 4.763 4.120 0.047 0.000 0.269 350 V C 0.848 176.916 176.094 -0.042 0.000 1.036 350 V CA 0.923 63.200 62.300 -0.037 0.000 0.840 350 V CB -0.465 31.323 31.823 -0.059 0.000 1.036 350 V HN 1.916 nan 8.190 nan 0.000 0.466 351 G N 7.209 115.980 108.800 -0.048 0.000 2.712 351 G HA2 -0.086 3.902 3.960 0.047 0.000 0.683 351 G HA3 -0.086 3.902 3.960 0.047 0.000 0.683 351 G C -2.191 172.700 174.900 -0.015 0.000 1.320 351 G CA -0.305 44.765 45.100 -0.050 0.000 0.847 351 G HN 0.478 nan 8.290 nan 0.000 0.553 352 P HA 0.053 nan 4.420 nan 0.000 0.217 352 P C 1.480 178.793 177.300 0.021 0.000 1.151 352 P CA 1.683 64.784 63.100 0.002 0.000 0.828 352 P CB 0.106 31.804 31.700 -0.004 0.000 0.788 353 E N 0.053 120.269 120.200 0.026 0.000 2.072 353 E HA -0.157 4.221 4.350 0.047 0.000 0.191 353 E C 1.981 178.624 176.600 0.071 0.000 0.985 353 E CA 0.857 57.287 56.400 0.051 0.000 0.801 353 E CB -0.322 29.413 29.700 0.059 0.000 0.750 353 E HN 0.411 nan 8.360 nan 0.000 0.452 354 E N 0.848 121.093 120.200 0.074 0.000 2.110 354 E HA -0.234 4.144 4.350 0.047 0.000 0.193 354 E C 2.170 178.832 176.600 0.104 0.000 0.988 354 E CA 0.742 57.206 56.400 0.105 0.000 0.804 354 E CB -0.049 29.718 29.700 0.112 0.000 0.745 354 E HN 0.254 nan 8.360 nan 0.000 0.458 355 Q N 1.389 121.231 119.800 0.070 0.000 2.061 355 Q HA -0.220 4.149 4.340 0.047 0.000 0.204 355 Q C 2.240 178.273 176.000 0.054 0.000 0.984 355 Q CA 1.488 57.326 55.803 0.057 0.000 0.846 355 Q CB 0.056 28.811 28.738 0.028 0.000 0.902 355 Q HN 0.002 nan 8.270 nan 0.000 0.421 356 K N 0.579 121.010 120.400 0.051 0.000 2.057 356 K HA -0.216 4.132 4.320 0.047 0.000 0.207 356 K C 2.140 178.781 176.600 0.068 0.000 1.049 356 K CA 1.626 57.941 56.287 0.047 0.000 0.931 356 K CB -0.115 32.413 32.500 0.046 0.000 0.714 356 K HN 0.120 nan 8.250 nan 0.000 0.440 357 K N 0.398 120.861 120.400 0.106 0.000 2.097 357 K HA -0.166 4.182 4.320 0.047 0.000 0.206 357 K C 2.279 178.977 176.600 0.163 0.000 1.049 357 K CA 1.508 57.892 56.287 0.161 0.000 0.933 357 K CB -0.306 32.305 32.500 0.185 0.000 0.717 357 K HN 0.236 nan 8.250 nan 0.000 0.442 358 c N 1.275 119.964 118.600 0.150 0.000 2.425 358 c HA -0.061 4.537 4.570 0.047 0.000 0.277 358 c C 2.583 176.681 174.090 0.014 0.000 1.280 358 c CA 1.063 57.482 56.329 0.150 0.000 1.744 358 c CB -0.712 41.890 42.510 0.153 0.000 1.989 358 c HN 0.564 nan 8.230 nan 0.000 0.491 359 Q N -0.300 119.494 119.800 -0.011 0.000 2.084 359 Q HA -0.231 4.137 4.340 0.047 0.000 0.202 359 Q C 2.375 178.298 176.000 -0.129 0.000 0.978 359 Q CA 1.865 57.629 55.803 -0.065 0.000 0.844 359 Q CB -0.146 28.570 28.738 -0.036 0.000 0.898 359 Q HN 0.740 nan 8.270 nan 0.000 0.426 360 Q N -0.705 119.010 119.800 -0.141 0.000 2.030 360 Q HA -0.218 4.150 4.340 0.047 0.000 0.204 360 Q C 1.711 177.334 176.000 -0.630 0.000 0.986 360 Q CA 1.571 57.194 55.803 -0.300 0.000 0.843 360 Q CB -0.319 28.303 28.738 -0.193 0.000 0.904 360 Q HN 0.482 nan 8.270 nan 0.000 0.420 361 W N 0.778 121.513 121.300 -0.941 0.000 2.363 361 W HA -0.150 4.539 4.660 0.048 0.000 0.296 361 W C 2.435 178.624 176.519 -0.550 0.000 1.212 361 W CA 1.449 58.155 57.345 -1.065 0.000 1.260 361 W CB -0.788 28.318 29.460 -0.590 0.000 1.131 361 W HN 0.038 nan 8.180 nan 0.000 0.530 362 S N -0.122 115.359 115.700 -0.365 0.000 2.356 362 S HA -0.309 4.189 4.470 0.047 0.000 0.223 362 S C 1.994 176.462 174.600 -0.220 0.000 1.032 362 S CA 1.945 59.941 58.200 -0.340 0.000 1.005 362 S CB -0.673 62.382 63.200 -0.242 0.000 0.867 362 S HN 0.519 nan 8.310 nan 0.000 0.449 363 Q N 0.146 119.830 119.800 -0.193 0.000 2.045 363 Q HA -0.168 4.200 4.340 0.047 0.000 0.206 363 Q C 2.255 178.200 176.000 -0.091 0.000 0.991 363 Q CA 1.912 57.638 55.803 -0.129 0.000 0.851 363 Q CB -0.243 28.421 28.738 -0.123 0.000 0.911 363 Q HN 0.528 nan 8.270 nan 0.000 0.418 364 Q N -0.269 119.449 119.800 -0.137 0.000 2.364 364 Q HA -0.081 4.287 4.340 0.047 0.000 0.207 364 Q C 1.826 177.967 176.000 0.236 0.000 0.970 364 Q CA 1.378 57.189 55.803 0.014 0.000 0.888 364 Q CB 0.190 28.858 28.738 -0.116 0.000 0.951 364 Q HN 0.484 nan 8.270 nan 0.000 0.469 365 S N -1.581 114.204 115.700 0.142 0.000 2.556 365 S HA 0.266 4.764 4.470 0.047 0.000 0.216 365 S C 1.261 175.920 174.600 0.098 0.000 0.970 365 S CA 0.329 58.663 58.200 0.223 0.000 0.912 365 S CB 0.417 63.701 63.200 0.141 0.000 0.790 365 S HN 0.388 nan 8.310 nan 0.000 0.504 366 G N 1.205 110.031 108.800 0.044 0.000 2.221 366 G HA2 -0.323 3.665 3.960 0.047 0.000 0.265 366 G HA3 -0.323 3.665 3.960 0.047 0.000 0.265 366 G C 0.240 175.131 174.900 -0.015 0.000 1.041 366 G CA 0.271 45.384 45.100 0.022 0.000 0.807 366 G HN 0.661 nan 8.290 nan 0.000 0.502 367 Q N -2.526 117.239 119.800 -0.057 0.000 2.503 367 Q HA -0.198 4.170 4.340 0.047 0.000 0.267 367 Q C 1.487 177.434 176.000 -0.088 0.000 1.030 367 Q CA 1.193 56.940 55.803 -0.093 0.000 1.041 367 Q CB -1.280 27.407 28.738 -0.084 0.000 1.406 367 Q HN 0.593 nan 8.270 nan 0.000 0.524 368 N N -1.115 117.555 118.700 -0.051 0.000 2.270 368 N HA 0.009 4.778 4.740 0.047 0.000 0.181 368 N C 0.036 175.499 175.510 -0.078 0.000 1.016 368 N CA 1.083 54.128 53.050 -0.008 0.000 0.870 368 N CB 0.509 39.063 38.487 0.112 0.000 0.979 368 N HN 0.141 nan 8.380 nan 0.000 0.431 369 V N 0.208 119.987 119.914 -0.225 0.000 2.628 369 V HA 0.500 4.648 4.120 0.047 0.000 0.306 369 V C 0.166 176.066 176.094 -0.323 0.000 1.045 369 V CA -0.634 61.449 62.300 -0.361 0.000 0.905 369 V CB 1.830 33.105 31.823 -0.913 0.000 0.997 369 V HN 0.232 nan 8.190 nan 0.000 0.436 370 T N 0.145 114.577 114.554 -0.203 0.000 2.831 370 T HA 0.666 5.044 4.350 0.047 0.000 0.287 370 T C -0.700 173.952 174.700 -0.080 0.000 1.070 370 T CA -0.713 61.298 62.100 -0.148 0.000 1.010 370 T CB 1.704 70.516 68.868 -0.093 0.000 1.264 370 T HN 0.638 nan 8.240 nan 0.000 0.532 371 c N 1.070 119.641 118.600 -0.049 0.000 2.507 371 c HA 0.967 5.565 4.570 0.047 0.000 0.319 371 c C 0.479 174.571 174.090 0.002 0.000 1.208 371 c CA -0.751 55.583 56.329 0.008 0.000 1.619 371 c CB 0.426 42.944 42.510 0.013 0.000 2.230 371 c HN 1.220 nan 8.230 nan 0.000 0.492 372 A N 2.040 124.869 122.820 0.015 0.000 2.356 372 A HA 0.929 5.277 4.320 0.047 0.000 0.323 372 A C -0.347 177.234 177.584 -0.005 0.000 1.119 372 A CA -0.242 51.787 52.037 -0.013 0.000 0.790 372 A CB 0.987 19.965 19.000 -0.037 0.000 1.273 372 A HN 0.821 nan 8.150 nan 0.000 0.452 373 T N 0.674 115.215 114.554 -0.020 0.000 2.876 373 T HA 0.756 5.134 4.350 0.047 0.000 0.289 373 T C -0.232 174.442 174.700 -0.044 0.000 1.014 373 T CA 0.145 62.233 62.100 -0.020 0.000 0.986 373 T CB 1.699 70.560 68.868 -0.011 0.000 1.021 373 T HN 1.409 nan 8.240 nan 0.000 0.458 374 A N 1.018 123.805 122.820 -0.054 0.000 2.532 374 A HA 0.776 5.124 4.320 0.047 0.000 0.290 374 A C 0.879 178.419 177.584 -0.073 0.000 1.143 374 A CA -0.665 51.328 52.037 -0.072 0.000 0.728 374 A CB 1.211 20.152 19.000 -0.098 0.000 1.317 374 A HN 0.655 nan 8.150 nan 0.000 0.414 375 S N -0.508 115.146 115.700 -0.077 0.000 2.446 375 S HA 0.134 4.632 4.470 0.047 0.000 0.225 375 S C 0.892 175.430 174.600 -0.104 0.000 1.016 375 S CA 1.271 59.423 58.200 -0.081 0.000 0.943 375 S CB -0.143 63.017 63.200 -0.067 0.000 0.786 375 S HN 1.260 nan 8.310 nan 0.000 0.508 376 T N -2.607 111.883 114.554 -0.107 0.000 2.841 376 T HA 0.375 4.753 4.350 0.047 0.000 0.296 376 T C 0.770 175.372 174.700 -0.164 0.000 1.166 376 T CA -0.521 61.504 62.100 -0.125 0.000 1.007 376 T CB 1.239 70.054 68.868 -0.088 0.000 1.253 376 T HN -0.194 nan 8.240 nan 0.000 0.511 377 T N 0.929 115.342 114.554 -0.235 0.000 2.777 377 T HA -0.075 4.303 4.350 0.047 0.000 0.266 377 T C 1.407 175.920 174.700 -0.313 0.000 1.040 377 T CA 1.615 63.489 62.100 -0.375 0.000 1.141 377 T CB -0.615 67.759 68.868 -0.823 0.000 0.868 377 T HN 0.689 nan 8.240 nan 0.000 0.444 378 D N 1.248 121.522 120.400 -0.210 0.000 2.158 378 D HA -0.112 4.556 4.640 0.047 0.000 0.197 378 D C 1.877 178.058 176.300 -0.200 0.000 0.995 378 D CA 1.095 55.062 54.000 -0.055 0.000 0.846 378 D CB -0.340 40.541 40.800 0.136 0.000 0.941 378 D HN 0.311 nan 8.370 nan 0.000 0.456 379 D N -0.513 119.782 120.400 -0.175 0.000 2.149 379 D HA -0.069 4.599 4.640 0.047 0.000 0.201 379 D C 2.155 178.320 176.300 -0.226 0.000 0.972 379 D CA 0.375 54.255 54.000 -0.199 0.000 0.835 379 D CB -0.463 40.259 40.800 -0.131 0.000 0.966 379 D HN 0.181 nan 8.370 nan 0.000 0.476 380 c N 0.399 118.874 118.600 -0.208 0.000 2.425 380 c HA -0.057 4.541 4.570 0.047 0.000 0.277 380 c C 2.782 176.729 174.090 -0.237 0.000 1.280 380 c CA 0.092 56.298 56.329 -0.205 0.000 1.744 380 c CB -0.915 41.477 42.510 -0.197 0.000 1.989 380 c HN 0.343 nan 8.230 nan 0.000 0.491 381 I N -0.090 120.321 120.570 -0.266 0.000 2.226 381 I HA -0.177 4.021 4.170 0.047 0.000 0.245 381 I C 2.427 178.337 176.117 -0.346 0.000 1.100 381 I CA 1.381 62.520 61.300 -0.268 0.000 1.374 381 I CB -0.551 37.323 38.000 -0.209 0.000 1.057 381 I HN 0.132 nan 8.210 nan 0.000 0.413 382 V N 1.162 120.777 119.914 -0.498 0.000 2.343 382 V HA -0.284 3.865 4.120 0.047 0.000 0.247 382 V C 2.431 178.361 176.094 -0.274 0.000 1.051 382 V CA 1.718 63.731 62.300 -0.478 0.000 1.036 382 V CB -0.485 31.014 31.823 -0.540 0.000 0.654 382 V HN 0.368 nan 8.190 nan 0.000 0.451 383 L N -0.497 120.590 121.223 -0.228 0.000 2.042 383 L HA -0.191 4.177 4.340 0.047 0.000 0.210 383 L C 2.443 179.223 176.870 -0.149 0.000 1.076 383 L CA 1.275 56.017 54.840 -0.164 0.000 0.749 383 L CB -0.651 41.322 42.059 -0.143 0.000 0.893 383 L HN 0.224 nan 8.230 nan 0.000 0.432 384 V N -0.133 119.680 119.914 -0.168 0.000 2.307 384 V HA -0.283 3.865 4.120 0.047 0.000 0.245 384 V C 2.399 178.420 176.094 -0.120 0.000 1.045 384 V CA 1.537 63.750 62.300 -0.145 0.000 1.024 384 V CB -0.373 31.352 31.823 -0.163 0.000 0.651 384 V HN 0.333 nan 8.190 nan 0.000 0.449 385 L N -0.380 120.760 121.223 -0.137 0.000 2.012 385 L HA -0.238 4.130 4.340 0.047 0.000 0.210 385 L C 2.638 179.455 176.870 -0.089 0.000 1.073 385 L CA 1.825 56.600 54.840 -0.108 0.000 0.748 385 L CB -0.597 41.387 42.059 -0.124 0.000 0.891 385 L HN 0.289 nan 8.230 nan 0.000 0.431 386 K N -0.491 119.847 120.400 -0.103 0.000 2.209 386 K HA -0.082 4.266 4.320 0.047 0.000 0.204 386 K C 1.315 177.875 176.600 -0.066 0.000 1.048 386 K CA 0.893 57.132 56.287 -0.081 0.000 0.940 386 K CB -0.100 32.348 32.500 -0.087 0.000 0.729 386 K HN 0.534 nan 8.250 nan 0.000 0.451 387 G N 1.169 109.926 108.800 -0.071 0.000 2.159 387 G HA2 -0.247 3.741 3.960 0.047 0.000 0.227 387 G HA3 -0.247 3.741 3.960 0.047 0.000 0.227 387 G C 0.434 175.300 174.900 -0.057 0.000 0.986 387 G CA 0.346 45.411 45.100 -0.058 0.000 0.651 387 G HN 0.409 nan 8.290 nan 0.000 0.523 388 E N -0.118 120.041 120.200 -0.068 0.000 2.385 388 E HA 0.487 4.865 4.350 0.047 0.000 0.194 388 E C 1.301 177.861 176.600 -0.067 0.000 1.013 388 E CA 0.744 57.106 56.400 -0.063 0.000 0.866 388 E CB 0.396 30.056 29.700 -0.067 0.000 0.832 388 E HN 0.811 nan 8.360 nan 0.000 0.500 389 A N 0.270 123.040 122.820 -0.083 0.000 2.423 389 A HA 0.341 4.689 4.320 0.047 0.000 0.304 389 A C -0.356 177.171 177.584 -0.094 0.000 1.104 389 A CA -0.710 51.271 52.037 -0.093 0.000 0.757 389 A CB 1.365 20.285 19.000 -0.132 0.000 1.313 389 A HN -0.124 nan 8.150 nan 0.000 0.423 390 D N -0.188 120.157 120.400 -0.092 0.000 2.323 390 D HA 0.420 5.088 4.640 0.047 0.000 0.218 390 D C 0.631 176.831 176.300 -0.166 0.000 0.973 390 D CA 1.749 55.706 54.000 -0.073 0.000 0.890 390 D CB 0.803 41.612 40.800 0.015 0.000 1.011 390 D HN 0.840 nan 8.370 nan 0.000 0.499 391 A N 0.093 122.708 122.820 -0.343 0.000 2.566 391 A HA 0.675 5.024 4.320 0.047 0.000 0.290 391 A C -1.818 175.099 177.584 -1.111 0.000 1.071 391 A CA -0.744 50.946 52.037 -0.577 0.000 0.658 391 A CB 1.074 19.771 19.000 -0.505 0.000 1.285 391 A HN 0.143 nan 8.150 nan 0.000 0.427 392 L N -1.541 119.070 121.223 -1.019 0.000 2.866 392 L HA 0.699 5.067 4.340 0.047 0.000 0.262 392 L C -1.237 175.452 176.870 -0.302 0.000 0.986 392 L CA -0.932 53.353 54.840 -0.925 0.000 0.925 392 L CB 1.681 43.437 42.059 -0.505 0.000 1.484 392 L HN 0.692 nan 8.230 nan 0.000 0.414 393 N N 1.173 119.868 118.700 -0.007 0.000 2.499 393 N HA 0.751 5.519 4.740 0.047 0.000 0.281 393 N C -1.477 174.076 175.510 0.071 0.000 1.098 393 N CA -0.087 53.019 53.050 0.094 0.000 0.979 393 N CB 0.996 39.488 38.487 0.008 0.000 1.121 393 N HN 0.693 nan 8.380 nan 0.000 0.466 394 L N 1.357 122.642 121.223 0.103 0.000 2.409 394 L HA 0.373 4.741 4.340 0.047 0.000 0.262 394 L C -0.304 176.539 176.870 -0.044 0.000 0.992 394 L CA -1.212 53.682 54.840 0.091 0.000 0.817 394 L CB 1.997 44.137 42.059 0.135 0.000 1.350 394 L HN 0.573 nan 8.230 nan 0.000 0.411 395 D N 0.894 121.118 120.400 -0.294 0.000 2.382 395 D HA 0.125 4.793 4.640 0.047 0.000 0.240 395 D C 1.322 177.621 176.300 -0.003 0.000 1.146 395 D CA 0.622 54.240 54.000 -0.636 0.000 0.897 395 D CB 1.688 42.162 40.800 -0.543 0.000 1.197 395 D HN 0.622 nan 8.370 nan 0.000 0.432 396 G N 1.812 110.721 108.800 0.181 0.000 2.475 396 G HA2 -0.238 3.750 3.960 0.047 0.000 0.220 396 G HA3 -0.238 3.750 3.960 0.047 0.000 0.220 396 G C 1.401 176.519 174.900 0.365 0.000 1.125 396 G CA 0.730 46.038 45.100 0.346 0.000 0.755 396 G HN 0.630 nan 8.290 nan 0.000 0.565 397 G N -0.210 108.707 108.800 0.194 0.000 2.422 397 G HA2 -0.177 3.812 3.960 0.047 0.000 0.218 397 G HA3 -0.177 3.812 3.960 0.047 0.000 0.218 397 G C 1.556 176.520 174.900 0.107 0.000 1.146 397 G CA 0.996 46.144 45.100 0.079 0.000 0.769 397 G HN 0.465 nan 8.290 nan 0.000 0.547 398 Y N 0.128 120.526 120.300 0.163 0.000 2.448 398 Y HA 0.300 4.880 4.550 0.049 0.000 0.289 398 Y C 2.599 178.571 175.900 0.120 0.000 1.114 398 Y CA -0.606 57.565 58.100 0.119 0.000 1.235 398 Y CB -0.214 38.281 38.460 0.058 0.000 1.045 398 Y HN 0.116 nan 8.280 nan 0.000 0.554 399 I N -0.982 119.771 120.570 0.305 0.000 2.454 399 I HA -0.355 3.843 4.170 0.047 0.000 0.254 399 I C 2.213 178.465 176.117 0.225 0.000 1.156 399 I CA 1.588 63.033 61.300 0.241 0.000 1.433 399 I CB -0.358 37.824 38.000 0.304 0.000 1.082 399 I HN 0.220 nan 8.210 nan 0.000 0.432 400 Y N 1.678 122.081 120.300 0.172 0.000 2.153 400 Y HA -0.254 4.325 4.550 0.049 0.000 0.289 400 Y C 2.714 178.612 175.900 -0.003 0.000 1.127 400 Y CA 2.178 60.362 58.100 0.140 0.000 1.131 400 Y CB -0.536 37.988 38.460 0.107 0.000 0.995 400 Y HN 0.016 nan 8.280 nan 0.000 0.505 401 T N 0.973 115.602 114.554 0.126 0.000 2.635 401 T HA -0.312 4.066 4.350 0.047 0.000 0.267 401 T C 2.079 176.738 174.700 -0.069 0.000 1.040 401 T CA 1.919 64.036 62.100 0.028 0.000 1.156 401 T CB -0.967 68.018 68.868 0.195 0.000 0.863 401 T HN 0.520 nan 8.240 nan 0.000 0.430 402 A N 1.277 124.080 122.820 -0.027 0.000 1.940 402 A HA 0.080 4.428 4.320 0.047 0.000 0.219 402 A C 2.629 180.059 177.584 -0.257 0.000 1.176 402 A CA 1.950 53.940 52.037 -0.078 0.000 0.631 402 A CB -1.358 17.618 19.000 -0.039 0.000 0.814 402 A HN 0.539 nan 8.150 nan 0.000 0.446 403 G N -0.225 108.250 108.800 -0.543 0.000 2.402 403 G HA2 -0.210 3.778 3.960 0.047 0.000 0.216 403 G HA3 -0.210 3.778 3.960 0.047 0.000 0.216 403 G C 1.598 175.929 174.900 -0.950 0.000 1.162 403 G CA 0.933 45.323 45.100 -1.185 0.000 0.777 403 G HN 0.559 nan 8.290 nan 0.000 0.539 404 K N -0.267 119.704 120.400 -0.715 0.000 2.209 404 K HA -0.056 4.292 4.320 0.047 0.000 0.204 404 K C 2.045 178.527 176.600 -0.197 0.000 1.048 404 K CA 0.896 56.972 56.287 -0.352 0.000 0.940 404 K CB -0.259 32.062 32.500 -0.300 0.000 0.729 404 K HN 0.333 nan 8.250 nan 0.000 0.451 405 c N 0.324 118.818 118.600 -0.177 0.000 2.626 405 c HA 0.193 4.791 4.570 0.047 0.000 0.266 405 c C 1.447 175.492 174.090 -0.074 0.000 1.317 405 c CA 0.225 56.516 56.329 -0.065 0.000 1.716 405 c CB -0.881 41.649 42.510 0.032 0.000 1.819 405 c HN 0.753 nan 8.230 nan 0.000 0.578 406 G N 0.614 109.342 108.800 -0.121 0.000 2.141 406 G HA2 -0.193 3.795 3.960 0.047 0.000 0.242 406 G HA3 -0.193 3.795 3.960 0.047 0.000 0.242 406 G C -0.006 174.856 174.900 -0.062 0.000 0.982 406 G CA -0.253 44.804 45.100 -0.070 0.000 0.662 406 G HN 0.493 nan 8.290 nan 0.000 0.527 407 L N 0.309 121.474 121.223 -0.097 0.000 2.421 407 L HA 0.717 5.085 4.340 0.047 0.000 0.263 407 L C 0.981 177.824 176.870 -0.046 0.000 1.122 407 L CA -0.813 53.985 54.840 -0.070 0.000 0.804 407 L CB 1.427 43.437 42.059 -0.082 0.000 1.150 407 L HN 0.286 nan 8.230 nan 0.000 0.457 408 V N -0.768 119.138 119.914 -0.013 0.000 2.876 408 V HA 0.582 4.730 4.120 0.047 0.000 0.312 408 V C -2.650 173.446 176.094 0.004 0.000 1.085 408 V CA -2.490 59.826 62.300 0.026 0.000 0.945 408 V CB 1.558 33.408 31.823 0.045 0.000 1.017 408 V HN 0.519 nan 8.190 nan 0.000 0.428 409 P HA 0.313 nan 4.420 nan 0.000 0.271 409 P C 0.287 177.561 177.300 -0.043 0.000 1.216 409 P CA 0.071 63.111 63.100 -0.099 0.000 0.771 409 P CB 1.671 33.199 31.700 -0.288 0.000 0.864 410 V N 3.128 123.033 119.914 -0.014 0.000 2.840 410 V HA 0.219 4.368 4.120 0.047 0.000 0.234 410 V C 0.844 176.974 176.094 0.060 0.000 1.159 410 V CA 0.834 63.159 62.300 0.043 0.000 1.194 410 V CB -0.248 31.623 31.823 0.080 0.000 0.971 410 V HN 0.356 nan 8.190 nan 0.000 0.494 411 L N -0.466 120.807 121.223 0.083 0.000 2.424 411 L HA 0.845 5.213 4.340 0.047 0.000 0.258 411 L C -0.858 176.085 176.870 0.121 0.000 0.995 411 L CA -0.571 54.337 54.840 0.113 0.000 0.821 411 L CB 2.147 44.307 42.059 0.168 0.000 1.383 411 L HN 0.176 nan 8.230 nan 0.000 0.410 412 A N 0.980 123.880 122.820 0.132 0.000 2.355 412 A HA 0.609 4.957 4.320 0.047 0.000 0.324 412 A C -0.651 177.031 177.584 0.162 0.000 1.117 412 A CA -0.550 51.593 52.037 0.177 0.000 0.785 412 A CB 1.059 20.211 19.000 0.252 0.000 1.254 412 A HN 0.741 nan 8.150 nan 0.000 0.453 413 E N 0.757 121.070 120.200 0.188 0.000 2.414 413 E HA 0.054 4.432 4.350 0.047 0.000 0.263 413 E C -0.495 176.120 176.600 0.025 0.000 1.000 413 E CA 0.436 56.884 56.400 0.081 0.000 0.914 413 E CB 0.433 30.198 29.700 0.108 0.000 0.948 413 E HN 0.606 nan 8.360 nan 0.000 0.444 414 N N 1.755 120.412 118.700 -0.072 0.000 2.296 414 N HA 0.222 4.990 4.740 0.047 0.000 0.294 414 N C -0.973 174.460 175.510 -0.128 0.000 1.033 414 N CA -0.665 52.345 53.050 -0.067 0.000 0.839 414 N CB 1.236 39.689 38.487 -0.057 0.000 1.395 414 N HN 0.391 nan 8.380 nan 0.000 0.479 415 R N 1.179 121.616 120.500 -0.105 0.000 2.856 415 R HA 0.488 4.856 4.340 0.047 0.000 0.258 415 R C -0.739 175.500 176.300 -0.101 0.000 1.066 415 R CA -0.820 55.202 56.100 -0.129 0.000 1.045 415 R CB 0.886 31.104 30.300 -0.137 0.000 1.178 415 R HN 0.141 nan 8.270 nan 0.000 0.499 416 K N 1.154 121.491 120.400 -0.105 0.000 2.550 416 K HA 0.023 4.371 4.320 0.047 0.000 0.280 416 K C -0.594 175.960 176.600 -0.077 0.000 0.987 416 K CA 0.713 56.948 56.287 -0.087 0.000 1.048 416 K CB 0.394 32.839 32.500 -0.092 0.000 0.879 416 K HN 0.765 nan 8.250 nan 0.000 0.491 417 S N -0.227 115.440 115.700 -0.055 0.000 2.548 417 S HA 0.383 4.881 4.470 0.047 0.000 0.286 417 S C 0.563 175.137 174.600 -0.043 0.000 1.098 417 S CA -0.581 57.592 58.200 -0.045 0.000 0.930 417 S CB 1.892 65.088 63.200 -0.005 0.000 1.070 417 S HN 0.461 nan 8.310 nan 0.000 0.480 418 S N 1.249 116.916 115.700 -0.056 0.000 2.336 418 S HA 0.124 4.622 4.470 0.047 0.000 0.216 418 S C 0.742 175.315 174.600 -0.045 0.000 1.032 418 S CA 0.370 58.536 58.200 -0.056 0.000 0.973 418 S CB -0.477 62.680 63.200 -0.071 0.000 0.888 418 S HN 0.744 nan 8.310 nan 0.000 0.455 419 K N 0.775 121.140 120.400 -0.057 0.000 2.118 419 K HA 0.207 4.555 4.320 0.047 0.000 0.267 419 K C -0.721 175.865 176.600 -0.024 0.000 0.991 419 K CA -0.128 56.107 56.287 -0.087 0.000 0.916 419 K CB 0.203 32.607 32.500 -0.160 0.000 1.041 419 K HN 0.612 nan 8.250 nan 0.000 0.455 420 H N -0.478 118.575 119.070 -0.029 0.000 3.172 420 H HA -0.167 4.417 4.556 0.047 0.000 0.217 420 H C 1.169 176.483 175.328 -0.024 0.000 1.165 420 H CA 0.825 56.859 56.048 -0.024 0.000 1.119 420 H CB -1.242 28.506 29.762 -0.024 0.000 1.177 420 H HN 0.761 nan 8.280 nan 0.000 0.310 421 S N -1.107 114.637 115.700 0.072 0.000 2.419 421 S HA -0.178 4.320 4.470 0.047 0.000 0.233 421 S C 2.054 176.668 174.600 0.023 0.000 1.016 421 S CA 1.479 59.698 58.200 0.031 0.000 0.974 421 S CB 0.033 63.235 63.200 0.004 0.000 0.786 421 S HN 0.389 nan 8.310 nan 0.000 0.492 422 S N 2.028 117.746 115.700 0.029 0.000 2.371 422 S HA 0.211 4.709 4.470 0.047 0.000 0.224 422 S C 0.856 175.465 174.600 0.015 0.000 1.029 422 S CA 0.365 58.576 58.200 0.019 0.000 0.978 422 S CB -0.665 62.547 63.200 0.020 0.000 0.833 422 S HN 0.484 nan 8.310 nan 0.000 0.466 423 L N 2.477 123.713 121.223 0.022 0.000 2.514 423 L HA 0.110 4.478 4.340 0.047 0.000 0.280 423 L C 0.388 177.255 176.870 -0.005 0.000 1.223 423 L CA -0.331 54.511 54.840 0.004 0.000 0.864 423 L CB -0.046 42.006 42.059 -0.012 0.000 1.118 423 L HN 0.125 nan 8.230 nan 0.000 0.494 424 D N 0.504 120.900 120.400 -0.008 0.000 2.399 424 D HA -0.024 4.644 4.640 0.047 0.000 0.241 424 D C 0.845 177.134 176.300 -0.017 0.000 1.133 424 D CA -0.104 53.890 54.000 -0.009 0.000 0.890 424 D CB 1.155 41.952 40.800 -0.005 0.000 1.201 424 D HN 0.625 nan 8.370 nan 0.000 0.432 425 c N 2.610 121.199 118.600 -0.018 0.000 2.413 425 c HA -0.142 4.456 4.570 0.047 0.000 0.276 425 c C 2.537 176.614 174.090 -0.021 0.000 1.248 425 c CA 0.719 57.032 56.329 -0.027 0.000 1.742 425 c CB -0.831 41.659 42.510 -0.033 0.000 2.017 425 c HN 0.586 nan 8.230 nan 0.000 0.481 426 V N 0.791 120.700 119.914 -0.007 0.000 2.720 426 V HA -0.159 3.990 4.120 0.047 0.000 0.256 426 V C 2.195 178.291 176.094 0.004 0.000 1.082 426 V CA 1.985 64.289 62.300 0.006 0.000 1.101 426 V CB -0.510 31.325 31.823 0.020 0.000 0.693 426 V HN 0.625 nan 8.190 nan 0.000 0.479 427 L N -1.527 119.690 121.223 -0.010 0.000 2.470 427 L HA 0.185 4.553 4.340 0.047 0.000 0.219 427 L C 1.460 178.301 176.870 -0.049 0.000 1.071 427 L CA 0.004 54.834 54.840 -0.017 0.000 0.850 427 L CB -0.011 42.040 42.059 -0.013 0.000 1.040 427 L HN 0.117 nan 8.230 nan 0.000 0.475 428 R N 2.153 122.610 120.500 -0.072 0.000 2.538 428 R HA 0.049 4.417 4.340 0.047 0.000 0.282 428 R C -2.197 174.008 176.300 -0.158 0.000 1.009 428 R CA -1.289 54.722 56.100 -0.147 0.000 1.063 428 R CB 0.393 30.629 30.300 -0.107 0.000 0.945 428 R HN -0.108 nan 8.270 nan 0.000 0.414 429 P HA 0.037 nan 4.420 nan 0.000 0.272 429 P C -0.590 176.656 177.300 -0.090 0.000 1.223 429 P CA -0.263 62.742 63.100 -0.158 0.000 0.784 429 P CB 0.725 32.305 31.700 -0.201 0.000 0.923 430 T N -2.311 112.237 114.554 -0.009 0.000 2.904 430 T HA 0.222 4.600 4.350 0.047 0.000 0.290 430 T C 0.780 175.489 174.700 0.015 0.000 1.018 430 T CA -0.319 61.794 62.100 0.021 0.000 1.075 430 T CB 0.975 69.890 68.868 0.079 0.000 0.986 430 T HN 0.402 nan 8.240 nan 0.000 0.523 431 E N 0.516 120.727 120.200 0.018 0.000 2.460 431 E HA 0.368 4.746 4.350 0.047 0.000 0.200 431 E C 1.033 177.614 176.600 -0.031 0.000 1.011 431 E CA 0.202 56.605 56.400 0.005 0.000 0.912 431 E CB 0.136 29.840 29.700 0.008 0.000 0.953 431 E HN 1.135 nan 8.360 nan 0.000 0.494 432 G N 0.638 109.429 108.800 -0.015 0.000 2.756 432 G HA2 -0.248 3.740 3.960 0.047 0.000 0.678 432 G HA3 -0.248 3.740 3.960 0.047 0.000 0.678 432 G C -0.902 173.997 174.900 -0.002 0.000 1.349 432 G CA -0.289 44.773 45.100 -0.064 0.000 0.847 432 G HN 0.214 nan 8.290 nan 0.000 0.548 433 Y N -2.431 117.800 120.300 -0.116 0.000 2.581 433 Y HA 0.801 5.376 4.550 0.042 0.000 0.345 433 Y C -0.061 175.749 175.900 -0.149 0.000 1.036 433 Y CA -1.899 56.117 58.100 -0.140 0.000 1.042 433 Y CB 1.314 39.685 38.460 -0.148 0.000 1.289 433 Y HN 0.583 nan 8.280 nan 0.000 0.471 434 L N 3.330 124.562 121.223 0.015 0.000 2.265 434 L HA 0.706 5.074 4.340 0.047 0.000 0.288 434 L C 0.150 177.074 176.870 0.090 0.000 1.058 434 L CA -0.999 53.798 54.840 -0.072 0.000 0.809 434 L CB 1.144 43.118 42.059 -0.142 0.000 1.179 434 L HN 0.901 nan 8.230 nan 0.000 0.429 435 A N 4.551 127.420 122.820 0.082 0.000 2.320 435 A HA 0.678 5.026 4.320 0.047 0.000 0.287 435 A C -0.138 177.554 177.584 0.179 0.000 1.181 435 A CA -0.432 51.708 52.037 0.172 0.000 0.831 435 A CB 0.830 19.909 19.000 0.132 0.000 1.102 435 A HN 0.586 nan 8.150 nan 0.000 0.513 436 V N -1.034 119.004 119.914 0.206 0.000 3.141 436 V HA 0.968 5.116 4.120 0.047 0.000 0.312 436 V C -0.069 176.168 176.094 0.238 0.000 1.157 436 V CA -0.577 61.840 62.300 0.194 0.000 1.041 436 V CB 1.522 33.435 31.823 0.150 0.000 1.071 436 V HN 1.633 nan 8.190 nan 0.000 0.441 437 A N 1.626 124.576 122.820 0.218 0.000 2.304 437 A HA 0.872 5.220 4.320 0.047 0.000 0.314 437 A C -0.679 176.941 177.584 0.061 0.000 1.187 437 A CA -0.616 51.499 52.037 0.130 0.000 0.810 437 A CB 1.242 20.450 19.000 0.347 0.000 1.183 437 A HN 1.381 nan 8.150 nan 0.000 0.487 438 V N 3.022 122.922 119.914 -0.025 0.000 2.628 438 V HA 0.736 4.884 4.120 0.047 0.000 0.306 438 V C 0.196 176.319 176.094 0.048 0.000 1.045 438 V CA -0.458 61.876 62.300 0.057 0.000 0.905 438 V CB 1.277 33.154 31.823 0.090 0.000 0.997 438 V HN 1.153 nan 8.190 nan 0.000 0.436 439 V N 0.703 120.698 119.914 0.136 0.000 3.167 439 V HA 0.737 4.885 4.120 0.047 0.000 0.310 439 V C -0.734 175.484 176.094 0.207 0.000 1.207 439 V CA -1.218 61.153 62.300 0.117 0.000 1.059 439 V CB 2.290 34.146 31.823 0.056 0.000 1.079 439 V HN 0.626 nan 8.190 nan 0.000 0.446 440 K N 1.487 121.935 120.400 0.081 0.000 2.276 440 K HA 0.267 4.615 4.320 0.047 0.000 0.283 440 K C 0.872 177.427 176.600 -0.075 0.000 1.044 440 K CA 0.009 56.252 56.287 -0.074 0.000 0.944 440 K CB 1.504 33.933 32.500 -0.119 0.000 1.012 440 K HN 0.912 nan 8.250 nan 0.000 0.472 441 K N 2.546 122.869 120.400 -0.129 0.000 2.113 441 K HA -0.192 4.156 4.320 0.047 0.000 0.208 441 K C 1.470 178.030 176.600 -0.067 0.000 1.047 441 K CA 1.746 57.989 56.287 -0.073 0.000 0.928 441 K CB -0.003 32.446 32.500 -0.085 0.000 0.716 441 K HN 0.585 nan 8.250 nan 0.000 0.446 442 A N 1.184 123.945 122.820 -0.099 0.000 2.131 442 A HA -0.136 4.212 4.320 0.047 0.000 0.220 442 A C 1.125 178.679 177.584 -0.050 0.000 1.158 442 A CA 1.117 53.109 52.037 -0.075 0.000 0.665 442 A CB -0.421 18.523 19.000 -0.093 0.000 0.795 442 A HN 0.379 nan 8.150 nan 0.000 0.460 443 N N 1.413 120.087 118.700 -0.043 0.000 3.083 443 N HA 0.153 4.921 4.740 0.047 0.000 0.260 443 N C -0.848 174.656 175.510 -0.010 0.000 1.163 443 N CA -0.084 52.951 53.050 -0.026 0.000 1.060 443 N CB -0.127 38.346 38.487 -0.024 0.000 1.345 443 N HN 0.516 nan 8.380 nan 0.000 0.515 444 E N -0.417 119.777 120.200 -0.010 0.000 2.404 444 E HA 0.310 4.688 4.350 0.047 0.000 0.261 444 E C 0.985 177.588 176.600 0.006 0.000 1.074 444 E CA 0.110 56.510 56.400 -0.001 0.000 0.917 444 E CB 0.476 30.173 29.700 -0.005 0.000 0.965 444 E HN 0.482 nan 8.360 nan 0.000 0.433 445 G N 1.426 110.235 108.800 0.015 0.000 2.180 445 G HA2 -0.287 3.701 3.960 0.047 0.000 0.263 445 G HA3 -0.287 3.701 3.960 0.047 0.000 0.263 445 G C -0.163 174.753 174.900 0.026 0.000 0.989 445 G CA 0.367 45.479 45.100 0.020 0.000 0.692 445 G HN 0.317 nan 8.290 nan 0.000 0.526 446 L N 2.526 123.767 121.223 0.030 0.000 2.261 446 L HA 0.739 5.107 4.340 0.047 0.000 0.289 446 L C 0.754 177.667 176.870 0.071 0.000 1.059 446 L CA 0.285 55.149 54.840 0.040 0.000 0.816 446 L CB 0.770 42.849 42.059 0.032 0.000 1.191 446 L HN 0.463 nan 8.230 nan 0.000 0.431 447 T N 0.512 115.119 114.554 0.088 0.000 2.883 447 T HA 0.183 4.561 4.350 0.047 0.000 0.284 447 T C 0.768 175.588 174.700 0.200 0.000 1.041 447 T CA -0.570 61.618 62.100 0.147 0.000 1.007 447 T CB 0.508 69.459 68.868 0.138 0.000 1.220 447 T HN 0.702 nan 8.240 nan 0.000 0.552 448 W N 1.075 122.431 121.300 0.094 0.000 2.331 448 W HA -0.150 4.535 4.660 0.041 0.000 0.291 448 W C 0.586 177.185 176.519 0.133 0.000 1.214 448 W CA 1.404 58.825 57.345 0.127 0.000 1.228 448 W CB -0.265 29.255 29.460 0.099 0.000 1.135 448 W HN 0.596 nan 8.180 nan 0.000 0.537 449 N N -0.062 118.741 118.700 0.170 0.000 2.398 449 N HA -0.075 4.693 4.740 0.047 0.000 0.188 449 N C 1.215 176.733 175.510 0.013 0.000 1.122 449 N CA 1.284 54.383 53.050 0.082 0.000 0.866 449 N CB 0.095 38.662 38.487 0.133 0.000 0.970 449 N HN 0.125 nan 8.380 nan 0.000 0.462 450 S N -1.032 114.667 115.700 -0.001 0.000 2.730 450 S HA 0.256 4.754 4.470 0.047 0.000 0.244 450 S C 1.270 175.836 174.600 -0.056 0.000 1.022 450 S CA -0.409 57.774 58.200 -0.028 0.000 1.014 450 S CB -0.229 62.969 63.200 -0.003 0.000 0.963 450 S HN 0.073 nan 8.310 nan 0.000 0.540 451 L N 0.576 121.761 121.223 -0.062 0.000 2.549 451 L HA 0.129 4.497 4.340 0.047 0.000 0.230 451 L C 1.102 177.858 176.870 -0.190 0.000 1.162 451 L CA 0.480 55.321 54.840 0.003 0.000 0.834 451 L CB -0.354 41.746 42.059 0.070 0.000 0.947 451 L HN 0.199 nan 8.230 nan 0.000 0.452 452 K N 1.404 121.558 120.400 -0.410 0.000 2.436 452 K HA -0.086 4.262 4.320 0.047 0.000 0.282 452 K C 0.386 176.699 176.600 -0.477 0.000 1.044 452 K CA 0.475 56.268 56.287 -0.823 0.000 1.028 452 K CB -0.143 32.019 32.500 -0.562 0.000 0.919 452 K HN 0.129 nan 8.250 nan 0.000 0.474 453 D N 1.846 121.935 120.400 -0.518 0.000 3.012 453 D HA -0.195 4.473 4.640 0.047 0.000 0.222 453 D C -0.376 175.919 176.300 -0.008 0.000 1.167 453 D CA 0.894 54.780 54.000 -0.191 0.000 0.854 453 D CB -0.406 40.304 40.800 -0.149 0.000 1.107 453 D HN 0.455 nan 8.370 nan 0.000 0.421 454 K N 0.793 121.249 120.400 0.095 0.000 2.127 454 K HA 0.405 4.753 4.320 0.047 0.000 0.240 454 K C 0.962 177.711 176.600 0.249 0.000 1.024 454 K CA -0.349 56.030 56.287 0.153 0.000 0.918 454 K CB 1.109 33.695 32.500 0.143 0.000 1.108 454 K HN 0.032 nan 8.250 nan 0.000 0.485 455 K N 1.003 121.452 120.400 0.081 0.000 2.201 455 K HA 0.231 4.579 4.320 0.047 0.000 0.278 455 K C -0.060 176.425 176.600 -0.193 0.000 1.027 455 K CA -0.362 55.923 56.287 -0.004 0.000 0.909 455 K CB 1.076 33.563 32.500 -0.022 0.000 1.062 455 K HN 0.680 nan 8.250 nan 0.000 0.465 456 S N 0.707 116.210 115.700 -0.328 0.000 2.536 456 S HA 0.530 5.028 4.470 0.047 0.000 0.298 456 S C -0.505 173.926 174.600 -0.282 0.000 1.083 456 S CA -0.915 56.966 58.200 -0.532 0.000 0.995 456 S CB 1.043 63.571 63.200 -1.121 0.000 1.058 456 S HN 0.607 nan 8.310 nan 0.000 0.488 457 c N 3.604 121.979 118.600 -0.375 0.000 2.319 457 c HA 0.666 5.264 4.570 0.047 0.000 0.323 457 c C -0.216 173.748 174.090 -0.210 0.000 1.277 457 c CA -0.612 55.598 56.329 -0.199 0.000 1.517 457 c CB -0.485 41.888 42.510 -0.230 0.000 2.206 457 c HN 0.904 nan 8.230 nan 0.000 0.486 458 H N 1.064 120.233 119.070 0.165 0.000 2.622 458 H HA 0.268 4.854 4.556 0.050 0.000 0.363 458 H C 0.966 176.373 175.328 0.131 0.000 1.151 458 H CA -0.037 56.159 56.048 0.247 0.000 1.184 458 H CB 2.000 31.979 29.762 0.361 0.000 1.643 458 H HN 0.712 nan 8.280 nan 0.000 0.531 459 T N 0.178 114.842 114.554 0.183 0.000 2.684 459 T HA 0.096 4.474 4.350 0.047 0.000 0.267 459 T C 0.855 175.489 174.700 -0.109 0.000 1.036 459 T CA 0.958 63.016 62.100 -0.070 0.000 1.148 459 T CB 0.137 68.860 68.868 -0.242 0.000 0.863 459 T HN 0.729 nan 8.240 nan 0.000 0.436 460 A N -0.627 122.209 122.820 0.026 0.000 2.544 460 A HA 0.588 4.936 4.320 0.047 0.000 0.291 460 A C -0.920 176.606 177.584 -0.098 0.000 1.055 460 A CA -0.720 51.339 52.037 0.037 0.000 0.651 460 A CB 0.775 19.850 19.000 0.126 0.000 1.296 460 A HN 0.293 nan 8.150 nan 0.000 0.431 461 V N 1.592 121.310 119.914 -0.326 0.000 2.775 461 V HA 0.392 4.540 4.120 0.047 0.000 0.299 461 V C 0.694 176.473 176.094 -0.525 0.000 1.062 461 V CA 1.517 63.279 62.300 -0.897 0.000 1.063 461 V CB 0.937 32.211 31.823 -0.915 0.000 0.994 461 V HN 1.055 nan 8.190 nan 0.000 0.483 462 D N 0.874 120.897 120.400 -0.629 0.000 2.946 462 D HA -0.153 4.515 4.640 0.047 0.000 0.202 462 D C 0.575 176.734 176.300 -0.234 0.000 1.068 462 D CA 1.218 55.083 54.000 -0.226 0.000 1.011 462 D CB -0.509 40.214 40.800 -0.127 0.000 1.105 462 D HN 0.664 nan 8.370 nan 0.000 0.425 463 R N -0.160 120.239 120.500 -0.170 0.000 2.532 463 R HA 0.486 4.854 4.340 0.047 0.000 0.272 463 R C 1.547 177.894 176.300 0.078 0.000 1.032 463 R CA -0.086 55.907 56.100 -0.178 0.000 1.089 463 R CB 0.611 30.796 30.300 -0.193 0.000 1.098 463 R HN -0.081 nan 8.270 nan 0.000 0.526 464 T N 1.003 115.629 114.554 0.121 0.000 2.614 464 T HA -0.176 4.202 4.350 0.047 0.000 0.263 464 T C 1.722 176.523 174.700 0.169 0.000 1.055 464 T CA 1.874 64.078 62.100 0.175 0.000 1.162 464 T CB -0.153 68.754 68.868 0.064 0.000 0.863 464 T HN 0.730 nan 8.240 nan 0.000 0.414 465 A N 0.826 123.803 122.820 0.262 0.000 2.021 465 A HA 0.340 4.688 4.320 0.047 0.000 0.216 465 A C 2.461 180.219 177.584 0.290 0.000 1.163 465 A CA 1.352 53.564 52.037 0.291 0.000 0.676 465 A CB -0.846 18.432 19.000 0.463 0.000 0.818 465 A HN 0.513 nan 8.150 nan 0.000 0.453 466 G N -2.839 106.127 108.800 0.277 0.000 2.623 466 G HA2 0.045 4.033 3.960 0.047 0.000 0.214 466 G HA3 0.045 4.033 3.960 0.047 0.000 0.214 466 G C 1.114 176.277 174.900 0.439 0.000 1.138 466 G CA 0.863 46.168 45.100 0.342 0.000 0.794 466 G HN 0.597 nan 8.290 nan 0.000 0.535 467 W N -0.486 120.842 121.300 0.046 0.000 5.240 467 W HA 0.061 4.752 4.660 0.051 0.000 0.175 467 W C 1.270 177.722 176.519 -0.111 0.000 1.922 467 W CA 0.131 57.441 57.345 -0.058 0.000 2.107 467 W CB -0.359 29.035 29.460 -0.111 0.000 0.882 467 W HN 0.033 nan 8.180 nan 0.000 1.029 468 N N 1.705 120.486 118.700 0.135 0.000 2.094 468 N HA -0.180 4.588 4.740 0.047 0.000 0.191 468 N C 1.476 176.958 175.510 -0.047 0.000 1.023 468 N CA 2.151 55.221 53.050 0.033 0.000 0.857 468 N CB -0.550 38.035 38.487 0.164 0.000 1.013 468 N HN 0.104 nan 8.380 nan 0.000 0.426 469 I N 1.463 122.036 120.570 0.005 0.000 2.162 469 I HA -0.099 4.099 4.170 0.047 0.000 0.238 469 I C -0.688 175.369 176.117 -0.100 0.000 1.076 469 I CA 1.005 62.298 61.300 -0.012 0.000 1.353 469 I CB -2.297 35.713 38.000 0.016 0.000 1.063 469 I HN 0.060 nan 8.210 nan 0.000 0.408 470 P HA -0.137 nan 4.420 nan 0.000 0.217 470 P C 1.887 178.987 177.300 -0.334 0.000 1.150 470 P CA 1.481 64.429 63.100 -0.253 0.000 0.832 470 P CB -0.050 31.172 31.700 -0.796 0.000 0.787 471 M N -0.541 118.732 119.600 -0.544 0.000 2.236 471 M HA 0.068 4.576 4.480 0.047 0.000 0.266 471 M C 2.402 178.475 176.300 -0.379 0.000 1.070 471 M CA 1.445 56.362 55.300 -0.638 0.000 1.137 471 M CB -2.287 29.589 32.600 -1.206 0.000 1.378 471 M HN -0.040 nan 8.290 nan 0.000 0.426 472 G N 0.575 109.202 108.800 -0.288 0.000 2.476 472 G HA2 -0.210 3.778 3.960 0.047 0.000 0.218 472 G HA3 -0.210 3.778 3.960 0.047 0.000 0.218 472 G C 1.666 176.503 174.900 -0.104 0.000 1.164 472 G CA 0.855 45.861 45.100 -0.157 0.000 0.768 472 G HN 0.423 nan 8.290 nan 0.000 0.560 473 L N -0.185 120.993 121.223 -0.075 0.000 2.046 473 L HA 0.017 4.385 4.340 0.047 0.000 0.208 473 L C 2.839 179.708 176.870 -0.002 0.000 1.077 473 L CA 0.641 55.485 54.840 0.008 0.000 0.747 473 L CB -0.328 41.796 42.059 0.109 0.000 0.896 473 L HN 0.172 nan 8.230 nan 0.000 0.432 474 I N -1.104 119.391 120.570 -0.125 0.000 2.252 474 I HA -0.245 3.953 4.170 0.047 0.000 0.245 474 I C 2.401 178.366 176.117 -0.253 0.000 1.102 474 I CA 0.849 61.949 61.300 -0.332 0.000 1.385 474 I CB -0.081 37.485 38.000 -0.723 0.000 1.064 474 I HN -0.026 nan 8.210 nan 0.000 0.414 475 V N 0.981 120.796 119.914 -0.166 0.000 2.295 475 V HA -0.290 3.858 4.120 0.047 0.000 0.246 475 V C 2.147 178.215 176.094 -0.044 0.000 1.049 475 V CA 2.016 64.275 62.300 -0.068 0.000 1.024 475 V CB -0.736 31.084 31.823 -0.004 0.000 0.648 475 V HN 0.437 nan 8.190 nan 0.000 0.447 476 N N 0.656 119.333 118.700 -0.039 0.000 2.084 476 N HA -0.191 4.577 4.740 0.047 0.000 0.190 476 N C 1.890 177.399 175.510 -0.002 0.000 1.030 476 N CA 1.753 54.794 53.050 -0.016 0.000 0.849 476 N CB -0.400 38.078 38.487 -0.014 0.000 1.012 476 N HN 0.768 nan 8.380 nan 0.000 0.423 477 Q N -1.371 118.434 119.800 0.008 0.000 2.451 477 Q HA 0.105 4.474 4.340 0.047 0.000 0.206 477 Q C 0.927 176.940 176.000 0.022 0.000 0.947 477 Q CA 0.894 56.718 55.803 0.035 0.000 0.937 477 Q CB -0.016 28.778 28.738 0.092 0.000 1.025 477 Q HN 0.046 nan 8.270 nan 0.000 0.511 478 T N -0.620 113.929 114.554 -0.008 0.000 3.037 478 T HA 0.212 4.590 4.350 0.047 0.000 0.251 478 T C 1.266 175.971 174.700 0.008 0.000 1.079 478 T CA 0.873 62.976 62.100 0.005 0.000 1.067 478 T CB 0.047 68.902 68.868 -0.022 0.000 0.948 478 T HN 0.707 nan 8.240 nan 0.000 0.496 479 G N 1.186 109.987 108.800 0.002 0.000 2.480 479 G HA2 -0.278 3.710 3.960 0.047 0.000 0.246 479 G HA3 -0.278 3.710 3.960 0.047 0.000 0.246 479 G C 0.513 175.412 174.900 -0.001 0.000 1.073 479 G CA 0.667 45.769 45.100 0.002 0.000 0.643 479 G HN 0.667 nan 8.290 nan 0.000 0.525 480 S N -0.907 114.791 115.700 -0.003 0.000 2.554 480 S HA 0.455 4.953 4.470 0.047 0.000 0.278 480 S C 1.123 175.714 174.600 -0.015 0.000 1.242 480 S CA 0.172 58.365 58.200 -0.011 0.000 1.051 480 S CB 1.197 64.391 63.200 -0.009 0.000 0.986 480 S HN 0.627 nan 8.310 nan 0.000 0.502 481 c N 4.312 122.894 118.600 -0.030 0.000 2.551 481 c HA 0.345 4.943 4.570 0.047 0.000 0.284 481 c C 1.950 175.917 174.090 -0.205 0.000 1.329 481 c CA 0.115 56.422 56.329 -0.037 0.000 1.683 481 c CB -2.094 40.395 42.510 -0.035 0.000 1.730 481 c HN 0.884 nan 8.230 nan 0.000 0.591 482 A N 0.426 123.152 122.820 -0.158 0.000 2.268 482 A HA 0.128 4.476 4.320 0.047 0.000 0.221 482 A C 1.395 178.855 177.584 -0.207 0.000 1.287 482 A CA -0.064 51.851 52.037 -0.203 0.000 0.902 482 A CB -1.025 17.926 19.000 -0.082 0.000 0.877 482 A HN 0.765 nan 8.150 nan 0.000 0.487 483 F N 0.758 120.702 119.950 -0.011 0.000 2.257 483 F HA -0.301 4.254 4.527 0.047 0.000 0.302 483 F C 1.493 177.333 175.800 0.066 0.000 1.056 483 F CA 1.170 59.143 58.000 -0.044 0.000 1.353 483 F CB -0.637 38.280 39.000 -0.139 0.000 1.064 483 F HN 0.427 nan 8.300 nan 0.000 0.520 484 D N 0.361 120.807 120.400 0.077 0.000 2.349 484 D HA -0.095 4.573 4.640 0.047 0.000 0.224 484 D C 1.130 177.527 176.300 0.162 0.000 1.029 484 D CA 0.634 54.770 54.000 0.226 0.000 0.879 484 D CB -0.399 40.468 40.800 0.113 0.000 0.906 484 D HN 0.598 nan 8.370 nan 0.000 0.528 485 E N -1.391 118.873 120.200 0.107 0.000 2.562 485 E HA 0.137 4.515 4.350 0.047 0.000 0.214 485 E C 0.841 177.489 176.600 0.080 0.000 0.979 485 E CA -0.397 56.050 56.400 0.078 0.000 1.002 485 E CB 0.128 29.840 29.700 0.021 0.000 1.048 485 E HN 0.101 nan 8.360 nan 0.000 0.488 486 F N 0.463 120.365 119.950 -0.079 0.000 2.128 486 F HA 0.040 4.592 4.527 0.042 0.000 0.295 486 F C 0.341 175.964 175.800 -0.295 0.000 1.100 486 F CA 0.932 58.780 58.000 -0.253 0.000 1.260 486 F CB 0.300 39.045 39.000 -0.424 0.000 1.009 486 F HN -0.180 nan 8.300 nan 0.000 0.476 487 F N 0.367 120.459 119.950 0.236 0.000 2.379 487 F HA 0.210 4.761 4.527 0.040 0.000 0.332 487 F C 1.707 177.554 175.800 0.078 0.000 1.096 487 F CA -0.302 57.782 58.000 0.140 0.000 1.105 487 F CB 1.015 40.176 39.000 0.268 0.000 1.189 487 F HN -0.109 nan 8.300 nan 0.000 0.515 488 S N 0.689 116.528 115.700 0.231 0.000 2.371 488 S HA 0.018 4.516 4.470 0.047 0.000 0.224 488 S C 0.234 174.924 174.600 0.149 0.000 1.029 488 S CA 0.520 58.797 58.200 0.128 0.000 0.978 488 S CB -0.177 63.065 63.200 0.071 0.000 0.833 488 S HN 0.715 nan 8.310 nan 0.000 0.466 489 Q N -0.538 119.368 119.800 0.175 0.000 2.418 489 Q HA 0.729 5.097 4.340 0.047 0.000 0.282 489 Q C -1.616 174.481 176.000 0.162 0.000 1.044 489 Q CA -0.539 55.353 55.803 0.148 0.000 0.813 489 Q CB 2.532 31.326 28.738 0.093 0.000 1.428 489 Q HN 0.234 nan 8.270 nan 0.000 0.402 490 S N -0.020 115.779 115.700 0.165 0.000 2.638 490 S HA 0.512 5.010 4.470 0.047 0.000 0.274 490 S C -1.683 173.020 174.600 0.171 0.000 1.157 490 S CA -0.594 57.713 58.200 0.178 0.000 0.826 490 S CB 1.821 65.204 63.200 0.304 0.000 1.139 490 S HN 0.706 nan 8.310 nan 0.000 0.474 491 c N 2.470 121.184 118.600 0.190 0.000 2.293 491 c HA 0.844 5.442 4.570 0.047 0.000 0.323 491 c C -0.072 174.187 174.090 0.282 0.000 1.240 491 c CA -0.219 56.232 56.329 0.203 0.000 1.497 491 c CB -1.176 41.445 42.510 0.186 0.000 2.171 491 c HN 0.864 nan 8.230 nan 0.000 0.465 492 A N 7.908 130.859 122.820 0.219 0.000 2.893 492 A HA 0.626 4.974 4.320 0.047 0.000 0.333 492 A C -2.811 174.807 177.584 0.057 0.000 1.152 492 A CA -1.075 51.056 52.037 0.156 0.000 0.782 492 A CB 0.221 19.259 19.000 0.063 0.000 1.108 492 A HN 0.698 nan 8.150 nan 0.000 0.469 493 P HA 0.250 nan 4.420 nan 0.000 0.262 493 P C 1.174 178.499 177.300 0.042 0.000 1.182 493 P CA 2.213 65.391 63.100 0.130 0.000 0.761 493 P CB 0.735 32.614 31.700 0.299 0.000 0.795 494 G N 1.300 110.110 108.800 0.016 0.000 2.176 494 G HA2 -0.071 3.917 3.960 0.047 0.000 0.232 494 G HA3 -0.071 3.917 3.960 0.047 0.000 0.232 494 G C 0.332 175.188 174.900 -0.073 0.000 0.986 494 G CA -0.056 45.027 45.100 -0.027 0.000 0.643 494 G HN 0.832 nan 8.290 nan 0.000 0.522 495 A N -0.318 122.463 122.820 -0.066 0.000 2.256 495 A HA 0.659 5.007 4.320 0.047 0.000 0.318 495 A C 0.268 177.854 177.584 0.004 0.000 1.103 495 A CA 0.310 52.319 52.037 -0.047 0.000 0.860 495 A CB 0.534 19.516 19.000 -0.030 0.000 1.182 495 A HN 0.460 nan 8.150 nan 0.000 0.501 496 D N 0.259 120.672 120.400 0.023 0.000 2.531 496 D HA 0.099 4.767 4.640 0.047 0.000 0.239 496 D C -1.535 174.787 176.300 0.036 0.000 1.144 496 D CA -1.024 52.993 54.000 0.029 0.000 0.869 496 D CB 0.787 41.609 40.800 0.037 0.000 1.160 496 D HN 0.050 nan 8.370 nan 0.000 0.484 497 P HA -0.152 nan 4.420 nan 0.000 0.216 497 P C 0.768 178.091 177.300 0.039 0.000 1.150 497 P CA 1.679 64.798 63.100 0.032 0.000 0.837 497 P CB -0.000 31.713 31.700 0.022 0.000 0.786 498 K N -0.619 119.802 120.400 0.036 0.000 2.458 498 K HA 0.124 4.472 4.320 0.047 0.000 0.194 498 K C 0.369 176.996 176.600 0.046 0.000 1.024 498 K CA -0.009 56.300 56.287 0.037 0.000 1.108 498 K CB -0.147 32.371 32.500 0.029 0.000 0.846 498 K HN 0.093 nan 8.250 nan 0.000 0.518 499 S N 0.477 116.210 115.700 0.056 0.000 2.693 499 S HA 0.286 4.784 4.470 0.047 0.000 0.276 499 S C 0.804 175.456 174.600 0.085 0.000 1.192 499 S CA -0.939 57.303 58.200 0.070 0.000 0.994 499 S CB 1.588 64.838 63.200 0.082 0.000 1.012 499 S HN 0.270 nan 8.310 nan 0.000 0.550 500 R N -0.197 120.362 120.500 0.098 0.000 2.193 500 R HA 0.058 4.426 4.340 0.047 0.000 0.229 500 R C 1.647 178.038 176.300 0.151 0.000 1.110 500 R CA 1.038 57.208 56.100 0.117 0.000 0.988 500 R CB -0.811 29.562 30.300 0.122 0.000 0.871 500 R HN 0.580 nan 8.270 nan 0.000 0.458 501 L N -0.779 120.543 121.223 0.165 0.000 2.465 501 L HA -0.111 4.257 4.340 0.047 0.000 0.224 501 L C 1.340 178.303 176.870 0.155 0.000 1.145 501 L CA 0.432 55.389 54.840 0.195 0.000 0.834 501 L CB 0.108 42.293 42.059 0.211 0.000 0.944 501 L HN 0.309 nan 8.230 nan 0.000 0.451 502 c N -1.650 117.023 118.600 0.122 0.000 3.392 502 c HA 0.314 4.912 4.570 0.047 0.000 0.301 502 c C 2.687 176.840 174.090 0.104 0.000 1.354 502 c CA -0.120 56.273 56.329 0.106 0.000 1.732 502 c CB -0.122 42.434 42.510 0.078 0.000 2.269 502 c HN 0.541 nan 8.230 nan 0.000 0.673 503 A N 1.172 124.053 122.820 0.103 0.000 1.948 503 A HA -0.147 4.201 4.320 0.047 0.000 0.220 503 A C 1.800 179.440 177.584 0.093 0.000 1.177 503 A CA 1.649 53.739 52.037 0.089 0.000 0.636 503 A CB -0.467 18.584 19.000 0.085 0.000 0.815 503 A HN 0.640 nan 8.150 nan 0.000 0.449 504 L N -0.713 120.575 121.223 0.107 0.000 2.592 504 L HA 0.062 4.430 4.340 0.047 0.000 0.227 504 L C 0.264 177.256 176.870 0.204 0.000 1.127 504 L CA -0.688 54.218 54.840 0.111 0.000 0.884 504 L CB -0.392 41.695 42.059 0.048 0.000 1.065 504 L HN 0.289 nan 8.230 nan 0.000 0.457 505 c N 0.405 119.120 118.600 0.192 0.000 2.605 505 c HA 0.415 5.014 4.570 0.047 0.000 0.404 505 c C 1.679 175.846 174.090 0.128 0.000 1.284 505 c CA -0.109 56.352 56.329 0.220 0.000 2.199 505 c CB 1.076 43.678 42.510 0.153 0.000 2.647 505 c HN 0.540 nan 8.230 nan 0.000 0.604 506 A N 1.556 124.387 122.820 0.019 0.000 2.259 506 A HA 0.579 4.927 4.320 0.047 0.000 0.213 506 A C 1.183 178.718 177.584 -0.082 0.000 1.209 506 A CA 1.008 53.004 52.037 -0.069 0.000 0.910 506 A CB -0.718 18.145 19.000 -0.227 0.000 0.946 506 A HN 2.025 nan 8.150 nan 0.000 0.497 507 G N 0.872 109.626 108.800 -0.077 0.000 2.562 507 G HA2 -0.178 3.810 3.960 0.047 0.000 0.250 507 G HA3 -0.178 3.810 3.960 0.047 0.000 0.250 507 G C -0.130 174.718 174.900 -0.087 0.000 1.269 507 G CA 0.366 45.429 45.100 -0.061 0.000 0.919 507 G HN 0.947 nan 8.290 nan 0.000 0.574 508 D N -0.685 119.678 120.400 -0.061 0.000 2.475 508 D HA 0.385 5.053 4.640 0.047 0.000 0.286 508 D C 1.288 177.557 176.300 -0.052 0.000 1.205 508 D CA 0.393 54.359 54.000 -0.057 0.000 1.092 508 D CB -0.287 40.491 40.800 -0.037 0.000 1.147 508 D HN 0.279 nan 8.370 nan 0.000 0.575 509 D N -0.703 119.677 120.400 -0.033 0.000 2.154 509 D HA -0.204 4.464 4.640 0.047 0.000 0.190 509 D C 1.288 177.576 176.300 -0.019 0.000 1.003 509 D CA 1.811 55.798 54.000 -0.020 0.000 0.849 509 D CB -0.122 40.672 40.800 -0.009 0.000 0.942 509 D HN 0.580 nan 8.370 nan 0.000 0.446 510 Q N -1.248 118.542 119.800 -0.018 0.000 2.175 510 Q HA 0.457 4.825 4.340 0.047 0.000 0.225 510 Q C 0.988 176.979 176.000 -0.015 0.000 0.837 510 Q CA 0.327 56.122 55.803 -0.013 0.000 1.032 510 Q CB 1.270 30.003 28.738 -0.008 0.000 1.137 510 Q HN 0.225 nan 8.270 nan 0.000 0.483 511 G N 0.639 109.426 108.800 -0.022 0.000 2.175 511 G HA2 -0.248 3.740 3.960 0.047 0.000 0.244 511 G HA3 -0.248 3.740 3.960 0.047 0.000 0.244 511 G C 0.078 174.968 174.900 -0.016 0.000 0.982 511 G CA -0.247 44.843 45.100 -0.018 0.000 0.641 511 G HN 0.278 nan 8.290 nan 0.000 0.527 512 L N -0.066 121.146 121.223 -0.018 0.000 2.439 512 L HA 0.562 4.930 4.340 0.047 0.000 0.259 512 L C 1.090 177.947 176.870 -0.022 0.000 1.129 512 L CA 0.037 54.867 54.840 -0.016 0.000 0.803 512 L CB 0.474 42.523 42.059 -0.016 0.000 1.161 512 L HN 0.066 nan 8.230 nan 0.000 0.462 513 D N -0.275 120.113 120.400 -0.020 0.000 3.041 513 D HA -0.177 4.491 4.640 0.047 0.000 0.220 513 D C 0.278 176.565 176.300 -0.021 0.000 1.157 513 D CA 0.972 54.956 54.000 -0.026 0.000 0.876 513 D CB -0.796 39.981 40.800 -0.037 0.000 1.107 513 D HN 0.528 nan 8.370 nan 0.000 0.422 514 K N -0.170 120.224 120.400 -0.010 0.000 2.543 514 K HA 0.046 4.394 4.320 0.047 0.000 0.279 514 K C 1.013 177.622 176.600 0.016 0.000 1.001 514 K CA 0.941 57.230 56.287 0.004 0.000 1.088 514 K CB 0.127 32.634 32.500 0.013 0.000 0.863 514 K HN 0.450 nan 8.250 nan 0.000 0.488 515 c N 2.767 121.388 118.600 0.035 0.000 4.326 515 c HA -0.165 4.433 4.570 0.047 0.000 0.284 515 c C 0.403 174.513 174.090 0.033 0.000 1.419 515 c CA 0.321 56.683 56.329 0.055 0.000 1.920 515 c CB -2.690 39.852 42.510 0.053 0.000 1.306 515 c HN 0.634 nan 8.230 nan 0.000 0.786 516 V N -0.776 119.137 119.914 -0.001 0.000 2.715 516 V HA 0.520 4.668 4.120 0.047 0.000 0.299 516 V C -1.293 174.761 176.094 -0.067 0.000 1.054 516 V CA -0.670 61.606 62.300 -0.041 0.000 1.077 516 V CB 0.678 32.457 31.823 -0.074 0.000 0.972 516 V HN 0.396 nan 8.190 nan 0.000 0.484 517 P HA 0.289 nan 4.420 nan 0.000 0.214 517 P C -1.010 175.938 177.300 -0.586 0.000 1.826 517 P CA 0.116 63.168 63.100 -0.081 0.000 0.977 517 P CB -0.543 31.214 31.700 0.095 0.000 1.930 518 N N -1.699 116.469 118.700 -0.887 0.000 2.934 518 N HA 0.127 4.895 4.740 0.047 0.000 0.253 518 N C 0.433 175.476 175.510 -0.778 0.000 1.466 518 N CA -0.793 51.678 53.050 -0.964 0.000 0.858 518 N CB 0.092 38.341 38.487 -0.397 0.000 1.459 518 N HN -0.198 nan 8.380 nan 0.000 0.532 519 S N -1.101 114.363 115.700 -0.393 0.000 2.603 519 S HA -0.012 4.486 4.470 0.047 0.000 0.229 519 S C 0.967 175.546 174.600 -0.035 0.000 0.972 519 S CA 0.170 58.337 58.200 -0.055 0.000 0.935 519 S CB -0.358 62.899 63.200 0.095 0.000 0.769 519 S HN 0.466 nan 8.310 nan 0.000 0.536 520 K N 1.500 121.847 120.400 -0.089 0.000 2.147 520 K HA 0.059 4.408 4.320 0.047 0.000 0.205 520 K C 0.869 177.436 176.600 -0.054 0.000 1.049 520 K CA 0.896 57.148 56.287 -0.058 0.000 0.936 520 K CB -0.598 31.863 32.500 -0.065 0.000 0.722 520 K HN 0.686 nan 8.250 nan 0.000 0.446 521 E N 1.704 121.871 120.200 -0.054 0.000 2.257 521 E HA -0.005 4.373 4.350 0.047 0.000 0.278 521 E C 0.839 177.423 176.600 -0.027 0.000 1.049 521 E CA 0.172 56.554 56.400 -0.029 0.000 0.876 521 E CB 1.100 30.818 29.700 0.029 0.000 1.035 521 E HN -0.012 nan 8.360 nan 0.000 0.419 522 K N 3.518 123.809 120.400 -0.182 0.000 2.103 522 K HA -0.180 4.168 4.320 0.047 0.000 0.207 522 K C 0.259 176.692 176.600 -0.278 0.000 1.048 522 K CA 1.329 57.414 56.287 -0.337 0.000 0.930 522 K CB -0.040 32.069 32.500 -0.652 0.000 0.716 522 K HN 0.601 nan 8.250 nan 0.000 0.444 523 Y N -0.934 119.373 120.300 0.013 0.000 2.493 523 Y HA 0.114 4.694 4.550 0.050 0.000 0.275 523 Y C -0.158 175.790 175.900 0.080 0.000 1.183 523 Y CA -1.179 56.923 58.100 0.003 0.000 1.258 523 Y CB -0.777 37.674 38.460 -0.015 0.000 1.108 523 Y HN 0.019 nan 8.280 nan 0.000 0.521 524 Y N 1.457 121.821 120.300 0.105 0.000 2.497 524 Y HA 0.416 4.996 4.550 0.050 0.000 0.334 524 Y C 1.065 177.019 175.900 0.091 0.000 1.199 524 Y CA 0.901 59.054 58.100 0.089 0.000 1.425 524 Y CB 0.139 38.634 38.460 0.057 0.000 1.291 524 Y HN 0.426 nan 8.280 nan 0.000 0.562 525 G N 3.981 112.283 108.800 -0.830 0.000 2.741 525 G HA2 -0.343 3.645 3.960 0.047 0.000 0.222 525 G HA3 -0.343 3.645 3.960 0.047 0.000 0.222 525 G C -0.100 174.657 174.900 -0.238 0.000 1.364 525 G CA 0.139 44.811 45.100 -0.714 0.000 0.866 525 G HN 0.723 nan 8.290 nan 0.000 0.555 526 Y N 0.248 120.519 120.300 -0.048 0.000 2.145 526 Y HA -0.060 4.517 4.550 0.046 0.000 0.286 526 Y C 3.466 179.417 175.900 0.085 0.000 1.145 526 Y CA 2.498 60.611 58.100 0.021 0.000 1.148 526 Y CB -0.943 37.512 38.460 -0.008 0.000 0.981 526 Y HN 0.577 nan 8.280 nan 0.000 0.507 527 T N -0.680 114.043 114.554 0.282 0.000 2.777 527 T HA -0.135 4.244 4.350 0.047 0.000 0.266 527 T C 2.268 177.085 174.700 0.195 0.000 1.040 527 T CA 1.392 63.676 62.100 0.307 0.000 1.141 527 T CB -0.929 68.133 68.868 0.323 0.000 0.868 527 T HN 0.570 nan 8.240 nan 0.000 0.444 528 G N 1.146 110.023 108.800 0.129 0.000 2.404 528 G HA2 -0.017 3.971 3.960 0.047 0.000 0.215 528 G HA3 -0.017 3.971 3.960 0.047 0.000 0.215 528 G C 1.861 176.816 174.900 0.092 0.000 1.174 528 G CA 0.850 46.013 45.100 0.105 0.000 0.780 528 G HN 0.564 nan 8.290 nan 0.000 0.537 529 A N 0.392 123.261 122.820 0.082 0.000 1.908 529 A HA 0.010 4.358 4.320 0.047 0.000 0.218 529 A C 2.200 179.778 177.584 -0.011 0.000 1.181 529 A CA 1.684 53.736 52.037 0.026 0.000 0.627 529 A CB -0.608 18.437 19.000 0.074 0.000 0.818 529 A HN 0.407 nan 8.150 nan 0.000 0.445 530 F N 0.423 120.339 119.950 -0.057 0.000 2.186 530 F HA -0.101 4.449 4.527 0.039 0.000 0.299 530 F C 2.314 178.040 175.800 -0.124 0.000 1.090 530 F CA 1.749 59.705 58.000 -0.073 0.000 1.307 530 F CB -0.210 38.792 39.000 0.003 0.000 1.019 530 F HN 0.207 nan 8.300 nan 0.000 0.489 531 R N -0.447 119.857 120.500 -0.327 0.000 2.096 531 R HA -0.210 4.158 4.340 0.047 0.000 0.235 531 R C 2.614 178.626 176.300 -0.481 0.000 1.127 531 R CA 1.566 57.263 56.100 -0.671 0.000 0.968 531 R CB -1.189 28.473 30.300 -1.063 0.000 0.861 531 R HN 0.536 nan 8.270 nan 0.000 0.440 532 c N 0.668 118.931 118.600 -0.562 0.000 2.413 532 c HA -0.124 4.474 4.570 0.047 0.000 0.276 532 c C 2.539 176.328 174.090 -0.502 0.000 1.248 532 c CA 1.045 56.843 56.329 -0.884 0.000 1.742 532 c CB -1.073 40.939 42.510 -0.830 0.000 2.017 532 c HN 0.650 nan 8.230 nan 0.000 0.481 533 L N 1.943 122.929 121.223 -0.395 0.000 2.068 533 L HA 0.217 4.585 4.340 0.047 0.000 0.204 533 L C 2.675 179.411 176.870 -0.222 0.000 1.076 533 L CA 2.425 57.093 54.840 -0.288 0.000 0.753 533 L CB -1.003 40.896 42.059 -0.267 0.000 0.910 533 L HN 0.304 nan 8.230 nan 0.000 0.439 534 A N -0.824 121.804 122.820 -0.320 0.000 1.978 534 A HA -0.204 4.144 4.320 0.047 0.000 0.220 534 A C 2.048 179.619 177.584 -0.021 0.000 1.170 534 A CA 1.880 53.855 52.037 -0.103 0.000 0.636 534 A CB -0.593 18.359 19.000 -0.081 0.000 0.810 534 A HN 0.656 nan 8.150 nan 0.000 0.448 535 E N -0.597 119.554 120.200 -0.082 0.000 2.465 535 E HA 0.043 4.421 4.350 0.047 0.000 0.191 535 E C -0.563 176.000 176.600 -0.061 0.000 1.053 535 E CA 0.105 56.486 56.400 -0.031 0.000 0.869 535 E CB 0.133 29.826 29.700 -0.011 0.000 0.977 535 E HN 0.449 nan 8.360 nan 0.000 0.483 536 D N -0.360 119.984 120.400 -0.095 0.000 3.012 536 D HA -0.174 4.494 4.640 0.047 0.000 0.222 536 D C 1.079 177.322 176.300 -0.096 0.000 1.167 536 D CA 0.449 54.398 54.000 -0.085 0.000 0.854 536 D CB -1.303 39.467 40.800 -0.051 0.000 1.107 536 D HN 0.150 nan 8.370 nan 0.000 0.421 537 V N -0.474 119.349 119.914 -0.152 0.000 2.379 537 V HA 0.001 4.149 4.120 0.047 0.000 0.245 537 V C 1.780 177.779 176.094 -0.159 0.000 1.044 537 V CA 2.079 64.282 62.300 -0.161 0.000 1.036 537 V CB 0.061 31.711 31.823 -0.289 0.000 0.664 537 V HN 0.374 nan 8.190 nan 0.000 0.453 538 G N -1.478 107.200 108.800 -0.204 0.000 2.568 538 G HA2 0.399 4.387 3.960 0.047 0.000 0.313 538 G HA3 0.399 4.387 3.960 0.047 0.000 0.313 538 G C -0.288 174.526 174.900 -0.144 0.000 1.227 538 G CA -0.175 44.822 45.100 -0.172 0.000 0.979 538 G HN 0.112 nan 8.290 nan 0.000 0.486 539 D N -1.324 119.000 120.400 -0.127 0.000 2.301 539 D HA 0.051 4.719 4.640 0.047 0.000 0.206 539 D C 0.453 176.679 176.300 -0.123 0.000 0.979 539 D CA 0.770 54.714 54.000 -0.093 0.000 0.874 539 D CB 1.269 42.041 40.800 -0.047 0.000 0.968 539 D HN 0.111 nan 8.370 nan 0.000 0.510 540 V N 0.065 119.844 119.914 -0.224 0.000 2.841 540 V HA 0.672 4.820 4.120 0.047 0.000 0.310 540 V C -1.659 174.121 176.094 -0.523 0.000 1.090 540 V CA -0.746 61.343 62.300 -0.352 0.000 0.930 540 V CB 1.977 33.562 31.823 -0.395 0.000 1.014 540 V HN 0.075 nan 8.190 nan 0.000 0.425 541 A N 5.464 127.985 122.820 -0.499 0.000 2.365 541 A HA 0.908 5.256 4.320 0.047 0.000 0.318 541 A C -1.399 175.866 177.584 -0.532 0.000 1.091 541 A CA -0.415 51.362 52.037 -0.433 0.000 0.763 541 A CB 1.162 20.072 19.000 -0.149 0.000 1.248 541 A HN 0.743 nan 8.150 nan 0.000 0.442 542 F N 2.390 122.312 119.950 -0.047 0.000 2.325 542 F HA 0.503 5.056 4.527 0.044 0.000 0.369 542 F C 0.630 176.512 175.800 0.137 0.000 1.095 542 F CA -0.322 57.715 58.000 0.061 0.000 1.082 542 F CB 1.511 40.541 39.000 0.049 0.000 1.289 542 F HN 0.564 nan 8.300 nan 0.000 0.462 543 V N 0.116 120.214 119.914 0.306 0.000 3.329 543 V HA 0.713 4.861 4.120 0.047 0.000 0.308 543 V C -0.822 175.446 176.094 0.291 0.000 1.375 543 V CA -1.246 61.264 62.300 0.349 0.000 1.015 543 V CB 1.876 33.854 31.823 0.258 0.000 1.155 543 V HN 0.512 nan 8.190 nan 0.000 0.479 544 K N -0.513 119.973 120.400 0.144 0.000 2.306 544 K HA 0.532 4.880 4.320 0.047 0.000 0.236 544 K C 0.609 177.188 176.600 -0.036 0.000 1.013 544 K CA -0.052 56.268 56.287 0.054 0.000 0.857 544 K CB 1.475 33.905 32.500 -0.116 0.000 1.214 544 K HN 0.647 nan 8.250 nan 0.000 0.449 545 N N 0.665 119.362 118.700 -0.005 0.000 2.120 545 N HA -0.208 4.560 4.740 0.047 0.000 0.188 545 N C 0.502 176.017 175.510 0.007 0.000 1.024 545 N CA 2.257 55.323 53.050 0.027 0.000 0.852 545 N CB -0.192 38.316 38.487 0.035 0.000 1.003 545 N HN 0.707 nan 8.380 nan 0.000 0.424 546 D N -1.088 119.237 120.400 -0.125 0.000 2.158 546 D HA -0.145 4.523 4.640 0.047 0.000 0.197 546 D C 1.654 177.864 176.300 -0.150 0.000 0.995 546 D CA 1.802 55.707 54.000 -0.159 0.000 0.846 546 D CB -0.504 40.134 40.800 -0.269 0.000 0.941 546 D HN 0.305 nan 8.370 nan 0.000 0.456 547 T N 0.109 114.509 114.554 -0.257 0.000 2.720 547 T HA -0.152 4.226 4.350 0.047 0.000 0.268 547 T C 2.169 176.548 174.700 -0.535 0.000 1.037 547 T CA 0.877 62.786 62.100 -0.319 0.000 1.144 547 T CB -0.439 68.263 68.868 -0.276 0.000 0.864 547 T HN 0.019 nan 8.240 nan 0.000 0.444 548 V N -0.380 119.212 119.914 -0.536 0.000 2.343 548 V HA -0.151 3.997 4.120 0.047 0.000 0.247 548 V C 2.059 177.889 176.094 -0.439 0.000 1.051 548 V CA 1.389 63.242 62.300 -0.744 0.000 1.036 548 V CB -0.715 30.850 31.823 -0.430 0.000 0.654 548 V HN 0.597 nan 8.190 nan 0.000 0.451 549 W N 0.161 121.289 121.300 -0.286 0.000 2.678 549 W HA 0.035 4.713 4.660 0.030 0.000 0.256 549 W C 2.346 178.768 176.519 -0.161 0.000 1.280 549 W CA 0.666 57.907 57.345 -0.173 0.000 1.345 549 W CB -0.096 29.283 29.460 -0.134 0.000 1.118 549 W HN 0.259 nan 8.180 nan 0.000 0.629 550 E N -0.539 119.664 120.200 0.005 0.000 2.400 550 E HA -0.005 4.373 4.350 0.047 0.000 0.195 550 E C 0.899 177.463 176.600 -0.060 0.000 1.012 550 E CA 0.388 56.773 56.400 -0.026 0.000 0.875 550 E CB -0.004 29.665 29.700 -0.051 0.000 0.859 550 E HN 0.213 nan 8.360 nan 0.000 0.498 551 N N 0.964 119.593 118.700 -0.118 0.000 2.338 551 N HA 0.039 4.808 4.740 0.047 0.000 0.251 551 N C -0.515 174.987 175.510 -0.013 0.000 1.199 551 N CA 0.251 53.261 53.050 -0.067 0.000 0.879 551 N CB 1.351 39.892 38.487 0.090 0.000 1.159 551 N HN 0.042 nan 8.380 nan 0.000 0.514 552 T N -2.614 111.916 114.554 -0.041 0.000 2.896 552 T HA 0.369 4.747 4.350 0.047 0.000 0.297 552 T C -0.014 174.673 174.700 -0.022 0.000 1.108 552 T CA -0.591 61.513 62.100 0.006 0.000 1.004 552 T CB 1.776 70.641 68.868 -0.006 0.000 1.159 552 T HN -0.051 nan 8.240 nan 0.000 0.499 553 N N 0.239 118.935 118.700 -0.007 0.000 2.740 553 N HA -0.142 4.626 4.740 0.047 0.000 0.248 553 N C 1.135 176.637 175.510 -0.013 0.000 1.062 553 N CA 1.991 55.032 53.050 -0.015 0.000 0.704 553 N CB -1.574 36.895 38.487 -0.030 0.000 0.968 553 N HN 1.803 nan 8.380 nan 0.000 0.547 554 G N -1.251 107.535 108.800 -0.023 0.000 2.184 554 G HA2 -0.383 3.605 3.960 0.047 0.000 0.264 554 G HA3 -0.383 3.605 3.960 0.047 0.000 0.264 554 G C 0.828 175.708 174.900 -0.032 0.000 0.975 554 G CA 0.597 45.680 45.100 -0.029 0.000 0.642 554 G HN 0.467 nan 8.290 nan 0.000 0.536 555 E N 0.079 120.262 120.200 -0.029 0.000 2.208 555 E HA 0.048 4.426 4.350 0.047 0.000 0.193 555 E C 1.483 178.055 176.600 -0.048 0.000 0.988 555 E CA 1.132 57.518 56.400 -0.023 0.000 0.828 555 E CB 0.119 29.817 29.700 -0.003 0.000 0.763 555 E HN 0.586 nan 8.360 nan 0.000 0.478 556 S N -0.249 115.400 115.700 -0.085 0.000 2.578 556 S HA 0.286 4.784 4.470 0.047 0.000 0.301 556 S C 0.603 175.118 174.600 -0.142 0.000 1.091 556 S CA -0.404 57.721 58.200 -0.125 0.000 1.032 556 S CB 1.567 64.644 63.200 -0.205 0.000 1.064 556 S HN 0.053 nan 8.310 nan 0.000 0.508 557 T N 0.812 115.290 114.554 -0.127 0.000 3.084 557 T HA 0.509 4.887 4.350 0.047 0.000 0.270 557 T C 0.629 175.252 174.700 -0.129 0.000 1.008 557 T CA 0.134 62.170 62.100 -0.106 0.000 0.900 557 T CB -0.059 68.775 68.868 -0.058 0.000 1.084 557 T HN 0.848 nan 8.240 nan 0.000 0.538 558 A N 2.937 125.633 122.820 -0.207 0.000 2.498 558 A HA 0.337 4.685 4.320 0.047 0.000 0.239 558 A C 1.516 178.907 177.584 -0.322 0.000 1.068 558 A CA 0.010 51.897 52.037 -0.249 0.000 0.766 558 A CB 0.206 18.957 19.000 -0.416 0.000 1.003 558 A HN 0.481 nan 8.150 nan 0.000 0.497 559 D N 1.372 121.687 120.400 -0.143 0.000 2.317 559 D HA -0.164 4.504 4.640 0.047 0.000 0.211 559 D C 1.415 177.706 176.300 -0.014 0.000 0.966 559 D CA 1.187 55.152 54.000 -0.059 0.000 0.876 559 D CB -0.371 40.450 40.800 0.035 0.000 0.927 559 D HN 0.879 nan 8.370 nan 0.000 0.519 560 W N 0.351 121.689 121.300 0.063 0.000 2.905 560 W HA 0.521 5.206 4.660 0.042 0.000 0.251 560 W C 0.880 177.446 176.519 0.077 0.000 1.305 560 W CA 0.432 57.817 57.345 0.067 0.000 1.465 560 W CB -0.319 29.189 29.460 0.079 0.000 1.122 560 W HN 0.086 nan 8.180 nan 0.000 0.659 561 A N 1.562 124.026 122.820 -0.593 0.000 2.358 561 A HA 0.053 4.401 4.320 0.047 0.000 0.223 561 A C 2.066 179.506 177.584 -0.241 0.000 1.218 561 A CA 0.370 52.085 52.037 -0.537 0.000 0.942 561 A CB -0.243 18.020 19.000 -1.227 0.000 1.005 561 A HN 0.248 nan 8.150 nan 0.000 0.514 562 K N 0.038 120.315 120.400 -0.206 0.000 2.147 562 K HA -0.057 4.291 4.320 0.047 0.000 0.205 562 K C 0.851 177.423 176.600 -0.047 0.000 1.049 562 K CA 1.857 58.077 56.287 -0.113 0.000 0.936 562 K CB -0.392 32.052 32.500 -0.094 0.000 0.722 562 K HN 0.370 nan 8.250 nan 0.000 0.446 563 N N 0.480 119.169 118.700 -0.018 0.000 2.336 563 N HA 0.154 4.923 4.740 0.047 0.000 0.189 563 N C -0.567 174.961 175.510 0.030 0.000 1.113 563 N CA -0.250 52.804 53.050 0.006 0.000 0.858 563 N CB 0.134 38.628 38.487 0.011 0.000 0.970 563 N HN 0.082 nan 8.380 nan 0.000 0.471 564 L N 0.864 122.125 121.223 0.063 0.000 2.380 564 L HA 0.232 4.600 4.340 0.047 0.000 0.273 564 L C 0.549 177.495 176.870 0.126 0.000 1.138 564 L CA 0.015 54.946 54.840 0.150 0.000 0.832 564 L CB 0.535 42.776 42.059 0.305 0.000 1.124 564 L HN 0.014 nan 8.230 nan 0.000 0.454 565 K N 3.060 123.531 120.400 0.119 0.000 2.270 565 K HA 0.335 4.683 4.320 0.047 0.000 0.255 565 K C 0.739 177.415 176.600 0.127 0.000 0.936 565 K CA -0.622 55.702 56.287 0.061 0.000 0.809 565 K CB 1.876 34.370 32.500 -0.010 0.000 1.131 565 K HN 0.545 nan 8.250 nan 0.000 0.427 566 R N 1.250 121.773 120.500 0.037 0.000 2.103 566 R HA -0.132 4.236 4.340 0.047 0.000 0.242 566 R C 1.130 177.449 176.300 0.031 0.000 1.142 566 R CA 1.124 57.225 56.100 0.002 0.000 0.960 566 R CB 0.081 30.195 30.300 -0.310 0.000 0.858 566 R HN 0.564 nan 8.270 nan 0.000 0.439 567 E N 0.875 121.054 120.200 -0.034 0.000 2.401 567 E HA -0.136 4.242 4.350 0.047 0.000 0.199 567 E C 0.706 177.259 176.600 -0.077 0.000 1.023 567 E CA 0.860 57.234 56.400 -0.042 0.000 0.859 567 E CB -0.091 29.581 29.700 -0.045 0.000 0.780 567 E HN 0.290 nan 8.360 nan 0.000 0.523 568 D N -0.893 119.414 120.400 -0.156 0.000 2.340 568 D HA 0.021 4.689 4.640 0.047 0.000 0.220 568 D C -0.046 175.881 176.300 -0.622 0.000 1.039 568 D CA 0.305 54.066 54.000 -0.399 0.000 0.866 568 D CB 0.055 40.535 40.800 -0.532 0.000 0.913 568 D HN 0.053 nan 8.370 nan 0.000 0.523 569 F N -0.002 119.943 119.950 -0.007 0.000 2.598 569 F HA 0.532 5.078 4.527 0.032 0.000 0.327 569 F C 0.735 176.538 175.800 0.005 0.000 1.057 569 F CA -0.998 57.010 58.000 0.014 0.000 0.957 569 F CB 1.520 40.560 39.000 0.067 0.000 1.278 569 F HN -0.528 nan 8.300 nan 0.000 0.484 570 R N 1.187 121.823 120.500 0.225 0.000 2.725 570 R HA 0.556 4.925 4.340 0.047 0.000 0.277 570 R C -1.437 174.947 176.300 0.141 0.000 0.987 570 R CA -0.896 55.286 56.100 0.137 0.000 0.901 570 R CB 2.287 32.641 30.300 0.090 0.000 1.207 570 R HN 0.607 nan 8.270 nan 0.000 0.463 571 L N 3.193 124.486 121.223 0.117 0.000 2.334 571 L HA 0.479 4.847 4.340 0.047 0.000 0.277 571 L C 0.140 177.079 176.870 0.116 0.000 1.075 571 L CA -0.701 54.209 54.840 0.115 0.000 0.804 571 L CB 0.712 42.837 42.059 0.110 0.000 1.174 571 L HN 0.280 nan 8.230 nan 0.000 0.438 572 L N 2.751 124.060 121.223 0.144 0.000 2.257 572 L HA 0.340 4.708 4.340 0.047 0.000 0.290 572 L C -0.209 176.738 176.870 0.127 0.000 1.044 572 L CA -0.532 54.418 54.840 0.183 0.000 0.810 572 L CB 1.049 43.294 42.059 0.311 0.000 1.193 572 L HN 0.700 nan 8.230 nan 0.000 0.425 573 c N 2.829 121.468 118.600 0.065 0.000 2.422 573 c HA 0.236 4.834 4.570 0.047 0.000 0.364 573 c C 2.011 176.026 174.090 -0.126 0.000 1.251 573 c CA -0.767 55.532 56.329 -0.049 0.000 2.441 573 c CB 0.847 43.333 42.510 -0.041 0.000 2.393 573 c HN 0.806 nan 8.230 nan 0.000 0.606 574 L N 1.175 122.224 121.223 -0.290 0.000 2.395 574 L HA -0.053 4.315 4.340 0.047 0.000 0.218 574 L C 1.747 178.516 176.870 -0.168 0.000 1.130 574 L CA 1.110 55.688 54.840 -0.436 0.000 0.826 574 L CB -0.473 41.289 42.059 -0.493 0.000 0.941 574 L HN 0.811 nan 8.230 nan 0.000 0.451 575 D N -0.453 119.894 120.400 -0.088 0.000 2.323 575 D HA 0.028 4.697 4.640 0.047 0.000 0.239 575 D C 1.425 177.746 176.300 0.036 0.000 1.129 575 D CA 0.627 54.614 54.000 -0.022 0.000 0.865 575 D CB -0.056 40.726 40.800 -0.029 0.000 0.913 575 D HN 0.201 nan 8.370 nan 0.000 0.517 576 G N -0.139 108.712 108.800 0.086 0.000 2.184 576 G HA2 -0.293 3.695 3.960 0.047 0.000 0.264 576 G HA3 -0.293 3.695 3.960 0.047 0.000 0.264 576 G C 0.541 175.501 174.900 0.101 0.000 0.975 576 G CA 0.785 45.965 45.100 0.133 0.000 0.642 576 G HN 0.785 nan 8.290 nan 0.000 0.536 577 T N -2.342 112.255 114.554 0.071 0.000 2.884 577 T HA 0.787 5.165 4.350 0.047 0.000 0.277 577 T C 0.079 174.822 174.700 0.072 0.000 0.976 577 T CA -0.643 61.493 62.100 0.059 0.000 0.956 577 T CB 2.018 70.907 68.868 0.035 0.000 1.113 577 T HN 0.416 nan 8.240 nan 0.000 0.554 578 R N 0.165 120.701 120.500 0.061 0.000 2.561 578 R HA 0.588 4.956 4.340 0.047 0.000 0.297 578 R C -0.705 175.629 176.300 0.055 0.000 0.969 578 R CA -0.790 55.350 56.100 0.067 0.000 0.879 578 R CB 2.032 32.370 30.300 0.063 0.000 1.178 578 R HN 0.566 nan 8.270 nan 0.000 0.445 579 K N 2.551 122.988 120.400 0.062 0.000 2.385 579 K HA 0.472 4.820 4.320 0.047 0.000 0.248 579 K C -2.647 173.992 176.600 0.066 0.000 0.955 579 K CA -2.258 54.064 56.287 0.058 0.000 0.816 579 K CB 2.275 34.809 32.500 0.056 0.000 1.250 579 K HN 0.229 nan 8.250 nan 0.000 0.434 580 P HA -0.107 nan 4.420 nan 0.000 0.269 580 P C 0.913 178.262 177.300 0.082 0.000 1.217 580 P CA -0.213 62.922 63.100 0.059 0.000 0.783 580 P CB 0.442 32.172 31.700 0.050 0.000 0.898 581 V N -0.688 119.265 119.914 0.066 0.000 2.970 581 V HA -0.154 3.994 4.120 0.047 0.000 0.260 581 V C 1.662 177.900 176.094 0.241 0.000 1.100 581 V CA 2.123 64.481 62.300 0.097 0.000 1.122 581 V CB -2.217 29.579 31.823 -0.046 0.000 0.721 581 V HN 0.635 nan 8.190 nan 0.000 0.483 582 T N -1.785 112.910 114.554 0.236 0.000 3.025 582 T HA -0.060 4.318 4.350 0.047 0.000 0.270 582 T C 1.212 176.042 174.700 0.217 0.000 1.126 582 T CA 1.269 63.581 62.100 0.354 0.000 1.105 582 T CB -0.423 68.597 68.868 0.253 0.000 0.884 582 T HN 0.543 nan 8.240 nan 0.000 0.522 583 E N 0.684 120.981 120.200 0.161 0.000 2.437 583 E HA 0.502 4.880 4.350 0.047 0.000 0.195 583 E C 1.825 178.498 176.600 0.123 0.000 1.029 583 E CA 0.209 56.678 56.400 0.114 0.000 0.948 583 E CB -0.135 29.616 29.700 0.085 0.000 1.082 583 E HN 0.633 nan 8.360 nan 0.000 0.456 584 A N 0.714 123.623 122.820 0.149 0.000 1.986 584 A HA -0.282 4.066 4.320 0.047 0.000 0.220 584 A C 2.146 179.851 177.584 0.202 0.000 1.171 584 A CA 1.656 53.787 52.037 0.156 0.000 0.640 584 A CB -0.228 18.851 19.000 0.131 0.000 0.811 584 A HN 0.165 nan 8.150 nan 0.000 0.451 585 Q N 0.435 120.311 119.800 0.128 0.000 2.364 585 Q HA -0.089 4.279 4.340 0.047 0.000 0.207 585 Q C 1.802 177.934 176.000 0.219 0.000 0.970 585 Q CA 1.812 57.698 55.803 0.138 0.000 0.888 585 Q CB -0.275 28.486 28.738 0.038 0.000 0.951 585 Q HN 0.754 nan 8.270 nan 0.000 0.469 586 S N -3.199 112.582 115.700 0.135 0.000 2.559 586 S HA 0.174 4.672 4.470 0.047 0.000 0.226 586 S C 0.582 175.156 174.600 -0.043 0.000 1.000 586 S CA -0.149 58.072 58.200 0.036 0.000 0.948 586 S CB 0.208 63.420 63.200 0.020 0.000 0.870 586 S HN 0.286 nan 8.310 nan 0.000 0.497 587 c N 4.816 123.425 118.600 0.016 0.000 3.401 587 c HA 0.534 5.132 4.570 0.047 0.000 0.204 587 c C -0.386 173.707 174.090 0.005 0.000 1.522 587 c CA -0.572 55.737 56.329 -0.032 0.000 1.409 587 c CB -1.384 41.146 42.510 0.032 0.000 1.967 587 c HN 0.705 nan 8.230 nan 0.000 0.496 588 H N 0.516 119.566 119.070 -0.034 0.000 2.797 588 H HA 0.435 5.021 4.556 0.049 0.000 0.372 588 H C 0.136 175.413 175.328 -0.085 0.000 1.168 588 H CA -0.909 55.119 56.048 -0.033 0.000 1.163 588 H CB 0.852 30.601 29.762 -0.022 0.000 1.778 588 H HN 0.260 nan 8.280 nan 0.000 0.551 589 L N 0.221 121.466 121.223 0.035 0.000 2.209 589 L HA 0.317 4.685 4.340 0.047 0.000 0.207 589 L C 0.963 177.828 176.870 -0.008 0.000 1.094 589 L CA 1.175 55.967 54.840 -0.080 0.000 0.790 589 L CB -0.086 41.951 42.059 -0.037 0.000 0.932 589 L HN 0.817 nan 8.230 nan 0.000 0.447 590 A N -1.006 121.890 122.820 0.126 0.000 2.490 590 A HA 0.473 4.821 4.320 0.047 0.000 0.292 590 A C -1.681 175.902 177.584 -0.001 0.000 1.047 590 A CA -0.408 51.682 52.037 0.088 0.000 0.632 590 A CB 1.053 20.034 19.000 -0.032 0.000 1.323 590 A HN -0.244 nan 8.150 nan 0.000 0.448 591 V N 0.607 120.452 119.914 -0.114 0.000 2.398 591 V HA 0.773 4.921 4.120 0.047 0.000 0.286 591 V C 0.304 176.180 176.094 -0.364 0.000 1.026 591 V CA 0.279 62.428 62.300 -0.251 0.000 0.868 591 V CB 0.910 32.601 31.823 -0.221 0.000 0.982 591 V HN 2.140 nan 8.190 nan 0.000 0.443 592 A N 8.607 131.078 122.820 -0.581 0.000 2.312 592 A HA 0.925 5.273 4.320 0.047 0.000 0.326 592 A C -2.694 174.476 177.584 -0.690 0.000 1.172 592 A CA -1.948 49.591 52.037 -0.830 0.000 0.821 592 A CB 1.030 19.215 19.000 -1.358 0.000 1.166 592 A HN 0.746 nan 8.150 nan 0.000 0.493 593 P HA 0.050 nan 4.420 nan 0.000 0.268 593 P C -0.418 176.926 177.300 0.074 0.000 1.205 593 P CA -0.237 62.735 63.100 -0.214 0.000 0.771 593 P CB 0.393 32.000 31.700 -0.156 0.000 0.858 594 N N 1.189 120.036 118.700 0.244 0.000 2.381 594 N HA 0.006 4.774 4.740 0.047 0.000 0.241 594 N C 0.438 176.323 175.510 0.626 0.000 1.279 594 N CA 0.185 53.519 53.050 0.474 0.000 0.896 594 N CB -0.060 38.625 38.487 0.329 0.000 1.118 594 N HN 0.499 nan 8.380 nan 0.000 0.438 595 H N -0.370 118.939 119.070 0.400 0.000 2.790 595 H HA 0.379 4.963 4.556 0.047 0.000 0.358 595 H C -0.160 175.338 175.328 0.284 0.000 1.103 595 H CA -0.457 55.792 56.048 0.335 0.000 1.426 595 H CB 0.737 30.667 29.762 0.281 0.000 1.424 595 H HN 0.535 nan 8.280 nan 0.000 0.599 596 A N 2.606 125.617 122.820 0.317 0.000 2.539 596 A HA 0.410 4.758 4.320 0.047 0.000 0.296 596 A C -0.786 176.889 177.584 0.153 0.000 1.073 596 A CA -0.731 51.415 52.037 0.182 0.000 0.700 596 A CB 1.200 20.155 19.000 -0.075 0.000 1.296 596 A HN 0.455 nan 8.150 nan 0.000 0.405 597 V N 1.629 121.654 119.914 0.185 0.000 2.572 597 V HA 0.407 4.555 4.120 0.047 0.000 0.291 597 V C 0.512 176.628 176.094 0.038 0.000 1.039 597 V CA 0.148 62.547 62.300 0.165 0.000 1.055 597 V CB 0.682 32.697 31.823 0.320 0.000 0.969 597 V HN 1.116 nan 8.190 nan 0.000 0.482 598 V N 2.509 122.403 119.914 -0.033 0.000 2.919 598 V HA 1.065 5.213 4.120 0.047 0.000 0.316 598 V C -0.238 175.802 176.094 -0.090 0.000 1.077 598 V CA -0.182 62.087 62.300 -0.051 0.000 0.977 598 V CB 2.031 33.823 31.823 -0.050 0.000 1.039 598 V HN 1.047 nan 8.190 nan 0.000 0.441 599 S N 2.441 118.105 115.700 -0.060 0.000 2.625 599 S HA 0.621 5.120 4.470 0.047 0.000 0.271 599 S C -0.660 173.915 174.600 -0.041 0.000 1.161 599 S CA -1.110 57.052 58.200 -0.063 0.000 0.820 599 S CB 1.779 64.964 63.200 -0.024 0.000 1.137 599 S HN 1.052 nan 8.310 nan 0.000 0.470 600 R N 0.759 121.236 120.500 -0.038 0.000 2.590 600 R HA 0.235 4.603 4.340 0.047 0.000 0.274 600 R C 1.615 177.915 176.300 -0.001 0.000 1.061 600 R CA 0.577 56.661 56.100 -0.026 0.000 1.081 600 R CB 0.640 30.923 30.300 -0.028 0.000 0.984 600 R HN 0.834 nan 8.270 nan 0.000 0.448 601 S N 1.876 117.578 115.700 0.003 0.000 2.383 601 S HA -0.156 4.342 4.470 0.047 0.000 0.229 601 S C 1.163 175.778 174.600 0.025 0.000 1.030 601 S CA 1.906 60.117 58.200 0.019 0.000 1.002 601 S CB -0.112 63.101 63.200 0.021 0.000 0.829 601 S HN 0.784 nan 8.310 nan 0.000 0.467 602 D N -0.427 119.983 120.400 0.017 0.000 2.378 602 D HA -0.037 4.631 4.640 0.047 0.000 0.227 602 D C 1.428 177.747 176.300 0.032 0.000 1.012 602 D CA 0.270 54.282 54.000 0.020 0.000 0.905 602 D CB -0.182 40.622 40.800 0.007 0.000 0.895 602 D HN 0.345 nan 8.370 nan 0.000 0.532 603 R N -0.135 120.391 120.500 0.044 0.000 2.446 603 R HA 0.341 4.709 4.340 0.047 0.000 0.254 603 R C 1.939 178.305 176.300 0.111 0.000 0.918 603 R CA 0.491 56.641 56.100 0.085 0.000 1.069 603 R CB 0.039 30.385 30.300 0.077 0.000 1.194 603 R HN 0.160 nan 8.270 nan 0.000 0.534 604 A N 1.604 124.470 122.820 0.076 0.000 1.903 604 A HA -0.221 4.127 4.320 0.047 0.000 0.219 604 A C 2.273 179.914 177.584 0.094 0.000 1.191 604 A CA 2.321 54.403 52.037 0.075 0.000 0.638 604 A CB -0.511 18.524 19.000 0.057 0.000 0.823 604 A HN 0.296 nan 8.150 nan 0.000 0.451 605 A N -1.762 121.119 122.820 0.102 0.000 1.898 605 A HA -0.176 4.172 4.320 0.047 0.000 0.216 605 A C 2.141 179.807 177.584 0.137 0.000 1.181 605 A CA 1.683 53.783 52.037 0.105 0.000 0.620 605 A CB -0.911 18.145 19.000 0.094 0.000 0.819 605 A HN 0.809 nan 8.150 nan 0.000 0.442 606 H N -0.259 118.850 119.070 0.064 0.000 2.326 606 H HA -0.080 4.504 4.556 0.047 0.000 0.301 606 H C 1.987 177.378 175.328 0.105 0.000 1.081 606 H CA 1.948 58.041 56.048 0.076 0.000 1.334 606 H CB 0.057 29.856 29.762 0.062 0.000 1.385 606 H HN 0.220 nan 8.280 nan 0.000 0.504 607 V N 1.400 121.330 119.914 0.028 0.000 2.343 607 V HA -0.228 3.920 4.120 0.047 0.000 0.247 607 V C 2.530 178.671 176.094 0.079 0.000 1.051 607 V CA 2.160 64.475 62.300 0.025 0.000 1.036 607 V CB -0.612 31.271 31.823 0.101 0.000 0.654 607 V HN 0.472 nan 8.190 nan 0.000 0.451 608 E N -0.228 120.027 120.200 0.091 0.000 2.058 608 E HA -0.298 4.080 4.350 0.047 0.000 0.194 608 E C 2.360 179.020 176.600 0.099 0.000 0.997 608 E CA 1.577 58.043 56.400 0.109 0.000 0.801 608 E CB -0.178 29.579 29.700 0.094 0.000 0.746 608 E HN 0.611 nan 8.360 nan 0.000 0.450 609 Q N 0.526 120.366 119.800 0.066 0.000 2.050 609 Q HA -0.152 4.216 4.340 0.047 0.000 0.202 609 Q C 2.243 178.295 176.000 0.087 0.000 0.980 609 Q CA 1.786 57.628 55.803 0.064 0.000 0.840 609 Q CB -0.090 28.678 28.738 0.049 0.000 0.898 609 Q HN 0.286 nan 8.270 nan 0.000 0.424 610 V N 1.207 121.153 119.914 0.052 0.000 2.515 610 V HA -0.229 3.920 4.120 0.047 0.000 0.250 610 V C 2.434 178.656 176.094 0.214 0.000 1.058 610 V CA 1.205 63.578 62.300 0.121 0.000 1.064 610 V CB -0.397 31.437 31.823 0.019 0.000 0.675 610 V HN 0.307 nan 8.190 nan 0.000 0.461 611 L N -1.145 120.206 121.223 0.214 0.000 2.209 611 L HA -0.015 4.353 4.340 0.047 0.000 0.207 611 L C 2.268 179.249 176.870 0.184 0.000 1.094 611 L CA 0.894 55.888 54.840 0.258 0.000 0.790 611 L CB -0.212 42.043 42.059 0.328 0.000 0.932 611 L HN 0.284 nan 8.230 nan 0.000 0.447 612 L N -0.818 120.502 121.223 0.161 0.000 2.083 612 L HA -0.276 4.092 4.340 0.047 0.000 0.209 612 L C 2.637 179.588 176.870 0.135 0.000 1.083 612 L CA 1.266 56.183 54.840 0.127 0.000 0.752 612 L CB -0.618 41.507 42.059 0.109 0.000 0.899 612 L HN 0.344 nan 8.230 nan 0.000 0.433 613 H N -0.416 118.688 119.070 0.057 0.000 2.363 613 H HA -0.125 4.460 4.556 0.047 0.000 0.301 613 H C 2.316 177.661 175.328 0.028 0.000 1.074 613 H CA 1.391 57.459 56.048 0.032 0.000 1.354 613 H CB 0.124 29.909 29.762 0.038 0.000 1.397 613 H HN 0.163 nan 8.280 nan 0.000 0.516 614 Q N 0.326 120.135 119.800 0.016 0.000 2.096 614 Q HA -0.221 4.147 4.340 0.047 0.000 0.204 614 Q C 2.366 178.330 176.000 -0.059 0.000 0.982 614 Q CA 2.008 57.833 55.803 0.037 0.000 0.850 614 Q CB -0.336 28.631 28.738 0.382 0.000 0.901 614 Q HN 0.860 nan 8.270 nan 0.000 0.422 615 Q N -0.443 119.327 119.800 -0.049 0.000 2.172 615 Q HA 0.010 4.378 4.340 0.047 0.000 0.200 615 Q C 1.921 177.861 176.000 -0.101 0.000 0.964 615 Q CA 1.251 56.997 55.803 -0.096 0.000 0.855 615 Q CB -0.259 28.481 28.738 0.005 0.000 0.918 615 Q HN 0.221 nan 8.270 nan 0.000 0.444 616 A N 1.452 124.211 122.820 -0.100 0.000 1.940 616 A HA -0.097 4.251 4.320 0.047 0.000 0.219 616 A C 2.100 179.566 177.584 -0.197 0.000 1.176 616 A CA 1.271 53.244 52.037 -0.106 0.000 0.631 616 A CB -0.524 18.439 19.000 -0.063 0.000 0.814 616 A HN 0.447 nan 8.150 nan 0.000 0.446 617 L N -3.015 117.993 121.223 -0.359 0.000 2.202 617 L HA 0.075 4.443 4.340 0.047 0.000 0.205 617 L C 1.186 177.722 176.870 -0.556 0.000 1.083 617 L CA 0.884 55.373 54.840 -0.586 0.000 0.790 617 L CB -0.068 41.373 42.059 -1.029 0.000 0.942 617 L HN 0.422 nan 8.230 nan 0.000 0.452 618 F N -0.954 118.876 119.950 -0.199 0.000 2.781 618 F HA 0.345 4.900 4.527 0.047 0.000 0.322 618 F C 1.339 176.881 175.800 -0.431 0.000 1.108 618 F CA -0.713 57.126 58.000 -0.269 0.000 1.179 618 F CB -0.433 38.397 39.000 -0.282 0.000 1.072 618 F HN -0.163 nan 8.300 nan 0.000 0.545 619 G N 0.345 109.026 108.800 -0.199 0.000 2.525 619 G HA2 0.078 4.067 3.960 0.047 0.000 0.276 619 G HA3 0.078 4.067 3.960 0.047 0.000 0.276 619 G C 1.115 176.004 174.900 -0.018 0.000 1.388 619 G CA -0.179 44.830 45.100 -0.152 0.000 1.050 619 G HN 0.183 nan 8.290 nan 0.000 0.520 620 K N -0.891 119.593 120.400 0.139 0.000 2.152 620 K HA -0.054 4.294 4.320 0.047 0.000 0.206 620 K C 1.616 178.223 176.600 0.012 0.000 1.048 620 K CA 1.957 58.290 56.287 0.076 0.000 0.933 620 K CB -0.137 32.402 32.500 0.066 0.000 0.721 620 K HN 0.502 nan 8.250 nan 0.000 0.447 621 N N -0.200 118.501 118.700 0.002 0.000 2.187 621 N HA 0.104 4.872 4.740 0.047 0.000 0.212 621 N C -0.221 175.269 175.510 -0.033 0.000 1.152 621 N CA -0.109 52.931 53.050 -0.016 0.000 0.872 621 N CB 0.712 39.191 38.487 -0.013 0.000 1.025 621 N HN 0.232 nan 8.380 nan 0.000 0.514 622 G N 0.925 109.696 108.800 -0.049 0.000 2.562 622 G HA2 -0.113 3.875 3.960 0.047 0.000 0.233 622 G HA3 -0.113 3.875 3.960 0.047 0.000 0.233 622 G C 0.886 175.738 174.900 -0.082 0.000 1.266 622 G CA -0.069 44.980 45.100 -0.084 0.000 0.852 622 G HN 0.053 nan 8.290 nan 0.000 0.581 623 K N 0.288 120.620 120.400 -0.114 0.000 2.293 623 K HA -0.085 4.263 4.320 0.047 0.000 0.204 623 K C 0.921 177.480 176.600 -0.068 0.000 1.045 623 K CA 1.433 57.664 56.287 -0.093 0.000 0.933 623 K CB 0.136 32.562 32.500 -0.123 0.000 0.736 623 K HN 0.527 nan 8.250 nan 0.000 0.463 624 N N -1.290 117.371 118.700 -0.065 0.000 2.595 624 N HA 0.008 4.776 4.740 0.047 0.000 0.291 624 N C -0.206 175.349 175.510 0.076 0.000 1.706 624 N CA -0.116 52.946 53.050 0.020 0.000 0.867 624 N CB -0.028 38.487 38.487 0.047 0.000 1.414 624 N HN 0.034 nan 8.380 nan 0.000 0.492 625 c N 1.730 120.334 118.600 0.007 0.000 6.442 625 c HA 0.023 4.621 4.570 0.047 0.000 0.290 625 c C -0.239 173.827 174.090 -0.039 0.000 1.204 625 c CA 1.045 57.351 56.329 -0.038 0.000 1.939 625 c CB -0.842 41.628 42.510 -0.067 0.000 1.927 625 c HN 0.218 nan 8.230 nan 0.000 0.361 626 P HA -0.119 nan 4.420 nan 0.000 0.217 626 P C 0.894 178.193 177.300 -0.001 0.000 1.148 626 P CA 2.074 65.157 63.100 -0.028 0.000 0.834 626 P CB -0.390 31.295 31.700 -0.024 0.000 0.783 627 D N -0.915 119.497 120.400 0.021 0.000 2.103 627 D HA -0.084 4.584 4.640 0.047 0.000 0.199 627 D C 1.583 177.923 176.300 0.066 0.000 0.978 627 D CA 1.175 55.197 54.000 0.037 0.000 0.829 627 D CB -0.070 40.751 40.800 0.035 0.000 0.981 627 D HN 0.333 nan 8.370 nan 0.000 0.464 628 K N -1.083 119.383 120.400 0.110 0.000 2.378 628 K HA 0.190 4.538 4.320 0.047 0.000 0.222 628 K C 0.020 176.764 176.600 0.239 0.000 1.178 628 K CA -0.121 56.265 56.287 0.166 0.000 0.827 628 K CB 1.112 33.736 32.500 0.205 0.000 1.412 628 K HN -0.008 nan 8.250 nan 0.000 0.443 629 F N 0.819 120.809 119.950 0.068 0.000 2.581 629 F HA 0.338 4.894 4.527 0.047 0.000 0.311 629 F C -1.631 174.131 175.800 -0.064 0.000 1.113 629 F CA -1.188 56.772 58.000 -0.067 0.000 0.935 629 F CB 1.676 40.499 39.000 -0.295 0.000 1.232 629 F HN 0.031 nan 8.300 nan 0.000 0.445 630 c N 6.951 124.932 118.600 -1.032 0.000 2.293 630 c HA 0.327 4.925 4.570 0.047 0.000 0.323 630 c C 1.264 174.652 174.090 -1.171 0.000 1.240 630 c CA -0.707 55.153 56.329 -0.782 0.000 1.497 630 c CB 0.356 42.601 42.510 -0.443 0.000 2.171 630 c HN 0.955 nan 8.230 nan 0.000 0.465 631 L N 2.586 123.171 121.223 -1.063 0.000 2.191 631 L HA 0.052 4.420 4.340 0.047 0.000 0.212 631 L C 1.323 177.686 176.870 -0.845 0.000 1.103 631 L CA 2.102 56.261 54.840 -1.134 0.000 0.769 631 L CB -0.368 40.803 42.059 -1.480 0.000 0.908 631 L HN 0.663 nan 8.230 nan 0.000 0.438 632 F N -0.728 118.990 119.950 -0.387 0.000 2.660 632 F HA 0.277 4.833 4.527 0.048 0.000 0.302 632 F C 0.711 176.410 175.800 -0.169 0.000 1.103 632 F CA -0.505 57.350 58.000 -0.240 0.000 1.340 632 F CB -0.555 38.310 39.000 -0.225 0.000 1.048 632 F HN -0.170 nan 8.300 nan 0.000 0.551 633 K N 0.176 120.504 120.400 -0.120 0.000 2.318 633 K HA 0.607 4.955 4.320 0.047 0.000 0.249 633 K C 0.327 176.881 176.600 -0.076 0.000 0.942 633 K CA -0.183 56.055 56.287 -0.082 0.000 0.808 633 K CB 2.036 34.465 32.500 -0.119 0.000 1.189 633 K HN -0.026 nan 8.250 nan 0.000 0.428 634 S N -0.533 115.165 115.700 -0.004 0.000 2.779 634 S HA 0.086 4.584 4.470 0.047 0.000 0.235 634 S C -0.738 173.892 174.600 0.050 0.000 0.764 634 S CA -0.699 57.520 58.200 0.031 0.000 1.050 634 S CB -0.356 62.889 63.200 0.075 0.000 1.485 634 S HN 0.665 nan 8.310 nan 0.000 0.485 635 E N 1.221 121.437 120.200 0.028 0.000 2.197 635 E HA -0.207 4.172 4.350 0.047 0.000 0.184 635 E C 0.345 176.985 176.600 0.066 0.000 1.439 635 E CA 0.788 57.210 56.400 0.036 0.000 0.688 635 E CB -2.184 27.538 29.700 0.036 0.000 1.090 635 E HN 0.715 nan 8.360 nan 0.000 0.341 636 T N -1.750 112.844 114.554 0.066 0.000 6.885 636 T HA -0.322 4.056 4.350 0.047 0.000 0.286 636 T C 0.862 175.652 174.700 0.149 0.000 2.119 636 T CA 2.173 64.330 62.100 0.095 0.000 3.358 636 T CB -0.525 68.397 68.868 0.091 0.000 1.764 636 T HN 0.500 nan 8.240 nan 0.000 1.202 637 K N 0.487 120.973 120.400 0.144 0.000 2.379 637 K HA 0.244 4.592 4.320 0.047 0.000 0.194 637 K C 0.748 177.458 176.600 0.184 0.000 1.031 637 K CA 0.506 56.897 56.287 0.173 0.000 1.037 637 K CB 0.033 32.625 32.500 0.153 0.000 0.824 637 K HN 0.655 nan 8.250 nan 0.000 0.516 638 N N 1.637 120.437 118.700 0.167 0.000 2.727 638 N HA -0.163 4.605 4.740 0.047 0.000 0.251 638 N C -1.236 174.397 175.510 0.205 0.000 1.040 638 N CA -0.057 53.107 53.050 0.190 0.000 0.712 638 N CB -1.239 37.379 38.487 0.218 0.000 0.912 638 N HN 0.173 nan 8.380 nan 0.000 0.545 639 L N 1.032 122.364 121.223 0.182 0.000 2.290 639 L HA 0.321 4.689 4.340 0.047 0.000 0.284 639 L C 1.661 178.636 176.870 0.175 0.000 1.078 639 L CA -0.565 54.377 54.840 0.171 0.000 0.815 639 L CB 0.752 42.898 42.059 0.146 0.000 1.162 639 L HN 0.336 nan 8.230 nan 0.000 0.435 640 L N 1.471 122.776 121.223 0.137 0.000 4.252 640 L HA -0.341 4.027 4.340 0.047 0.000 0.370 640 L C -0.296 176.405 176.870 -0.280 0.000 0.743 640 L CA 1.608 56.444 54.840 -0.006 0.000 2.767 640 L CB -1.208 40.865 42.059 0.023 0.000 0.809 640 L HN 0.423 nan 8.230 nan 0.000 0.696 641 F N -0.572 119.509 119.950 0.219 0.000 2.613 641 F HA 0.462 5.016 4.527 0.046 0.000 0.310 641 F C 0.523 176.423 175.800 0.167 0.000 1.085 641 F CA -0.988 57.149 58.000 0.228 0.000 0.945 641 F CB 0.891 40.063 39.000 0.286 0.000 1.298 641 F HN -0.158 nan 8.300 nan 0.000 0.455 642 N N 1.576 120.449 118.700 0.289 0.000 2.454 642 N HA -0.005 4.763 4.740 0.047 0.000 0.254 642 N C 0.381 175.949 175.510 0.096 0.000 1.228 642 N CA 0.271 53.400 53.050 0.131 0.000 0.900 642 N CB 0.778 39.250 38.487 -0.026 0.000 1.089 642 N HN 0.590 nan 8.380 nan 0.000 0.449 643 D N 0.517 120.958 120.400 0.068 0.000 2.310 643 D HA -0.126 4.543 4.640 0.047 0.000 0.212 643 D C 1.140 177.425 176.300 -0.025 0.000 0.965 643 D CA 0.882 54.909 54.000 0.046 0.000 0.879 643 D CB -0.043 40.781 40.800 0.039 0.000 0.921 643 D HN 0.604 nan 8.370 nan 0.000 0.510 644 N N 0.155 118.806 118.700 -0.081 0.000 2.461 644 N HA -0.076 4.693 4.740 0.047 0.000 0.188 644 N C -0.146 175.257 175.510 -0.179 0.000 1.134 644 N CA 0.119 53.094 53.050 -0.124 0.000 0.878 644 N CB -0.648 37.751 38.487 -0.148 0.000 0.972 644 N HN -0.226 nan 8.380 nan 0.000 0.456 645 T N 1.046 115.452 114.554 -0.246 0.000 2.817 645 T HA -0.030 4.348 4.350 0.047 0.000 0.295 645 T C 0.983 175.358 174.700 -0.543 0.000 0.958 645 T CA -0.093 61.734 62.100 -0.455 0.000 1.157 645 T CB 1.396 69.827 68.868 -0.729 0.000 0.898 645 T HN 0.328 nan 8.240 nan 0.000 0.536 646 E N 1.364 121.335 120.200 -0.382 0.000 2.122 646 E HA 0.014 4.392 4.350 0.047 0.000 0.190 646 E C 0.787 177.213 176.600 -0.289 0.000 0.977 646 E CA 0.536 56.780 56.400 -0.259 0.000 0.820 646 E CB 0.306 29.918 29.700 -0.146 0.000 0.770 646 E HN 0.870 nan 8.360 nan 0.000 0.462 647 c N -2.067 116.308 118.600 -0.374 0.000 3.259 647 c HA 0.525 5.123 4.570 0.047 0.000 0.344 647 c C -1.383 172.572 174.090 -0.225 0.000 1.401 647 c CA -1.353 54.828 56.329 -0.247 0.000 1.219 647 c CB 0.146 42.620 42.510 -0.060 0.000 1.521 647 c HN 0.117 nan 8.230 nan 0.000 0.455 648 L N 2.354 123.542 121.223 -0.059 0.000 2.272 648 L HA 0.674 5.042 4.340 0.047 0.000 0.289 648 L C 0.747 177.646 176.870 0.048 0.000 1.032 648 L CA -0.067 54.788 54.840 0.025 0.000 0.810 648 L CB 1.332 43.461 42.059 0.118 0.000 1.205 648 L HN 1.028 nan 8.230 nan 0.000 0.422 649 A N 4.591 127.442 122.820 0.051 0.000 2.303 649 A HA 0.535 4.883 4.320 0.047 0.000 0.317 649 A C -0.250 177.377 177.584 0.072 0.000 1.149 649 A CA -0.708 51.359 52.037 0.049 0.000 0.822 649 A CB 0.647 19.668 19.000 0.035 0.000 1.131 649 A HN 0.661 nan 8.150 nan 0.000 0.493 650 K N 1.039 121.475 120.400 0.060 0.000 2.295 650 K HA 0.366 4.714 4.320 0.047 0.000 0.270 650 K C -0.915 175.727 176.600 0.071 0.000 1.011 650 K CA 0.037 56.363 56.287 0.065 0.000 0.953 650 K CB 0.561 33.092 32.500 0.052 0.000 0.956 650 K HN 0.563 nan 8.250 nan 0.000 0.477 651 L N 1.689 122.961 121.223 0.082 0.000 2.265 651 L HA 0.345 4.713 4.340 0.047 0.000 0.289 651 L C 0.637 177.556 176.870 0.080 0.000 1.033 651 L CA -0.828 54.074 54.840 0.104 0.000 0.814 651 L CB 1.276 43.418 42.059 0.138 0.000 1.203 651 L HN 0.677 nan 8.230 nan 0.000 0.423 652 G N 0.674 109.513 108.800 0.065 0.000 2.332 652 G HA2 0.513 4.501 3.960 0.047 0.000 0.310 652 G HA3 0.513 4.501 3.960 0.047 0.000 0.310 652 G C 0.695 175.627 174.900 0.054 0.000 1.123 652 G CA 0.348 45.478 45.100 0.050 0.000 0.873 652 G HN 0.919 nan 8.290 nan 0.000 0.460 653 G N 1.544 110.375 108.800 0.051 0.000 2.205 653 G HA2 -0.213 3.775 3.960 0.047 0.000 0.180 653 G HA3 -0.213 3.775 3.960 0.047 0.000 0.180 653 G C 0.638 175.573 174.900 0.058 0.000 1.004 653 G CA -0.115 45.015 45.100 0.050 0.000 0.670 653 G HN 1.098 nan 8.290 nan 0.000 0.496 654 R N -0.609 119.931 120.500 0.066 0.000 3.092 654 R HA -0.142 4.226 4.340 0.047 0.000 0.245 654 R C -2.258 174.090 176.300 0.080 0.000 0.881 654 R CA 0.884 57.025 56.100 0.069 0.000 0.614 654 R CB -1.852 28.481 30.300 0.056 0.000 1.128 654 R HN 0.441 nan 8.270 nan 0.000 0.483 655 P HA -0.065 nan 4.420 nan 0.000 0.264 655 P C 0.716 178.092 177.300 0.126 0.000 1.183 655 P CA 0.603 63.783 63.100 0.132 0.000 0.763 655 P CB 0.568 32.405 31.700 0.229 0.000 0.807 656 T N 0.256 114.871 114.554 0.101 0.000 2.754 656 T HA 0.099 4.477 4.350 0.047 0.000 0.286 656 T C 1.134 175.926 174.700 0.152 0.000 0.997 656 T CA -0.147 62.022 62.100 0.114 0.000 0.982 656 T CB 0.154 69.055 68.868 0.055 0.000 1.027 656 T HN 0.482 nan 8.240 nan 0.000 0.529 657 Y N -0.464 119.902 120.300 0.111 0.000 2.352 657 Y HA 0.126 4.704 4.550 0.046 0.000 0.292 657 Y C 2.134 178.154 175.900 0.200 0.000 1.136 657 Y CA 1.030 59.227 58.100 0.162 0.000 1.227 657 Y CB -0.653 37.866 38.460 0.099 0.000 0.991 657 Y HN 0.731 nan 8.280 nan 0.000 0.545 658 E N 0.965 120.750 120.200 -0.692 0.000 2.015 658 E HA -0.173 4.205 4.350 0.047 0.000 0.191 658 E C 1.991 178.523 176.600 -0.114 0.000 0.991 658 E CA 1.424 57.551 56.400 -0.456 0.000 0.802 658 E CB -0.142 29.283 29.700 -0.459 0.000 0.759 658 E HN 0.657 nan 8.360 nan 0.000 0.447 659 E N 0.146 120.312 120.200 -0.057 0.000 2.097 659 E HA -0.251 4.127 4.350 0.047 0.000 0.196 659 E C 1.890 178.514 176.600 0.041 0.000 1.000 659 E CA 1.270 57.674 56.400 0.006 0.000 0.804 659 E CB -0.227 29.492 29.700 0.032 0.000 0.740 659 E HN 0.286 nan 8.360 nan 0.000 0.454 660 Y N 0.850 121.169 120.300 0.032 0.000 2.181 660 Y HA -0.157 4.421 4.550 0.048 0.000 0.288 660 Y C 1.836 177.801 175.900 0.108 0.000 1.146 660 Y CA 1.371 59.521 58.100 0.083 0.000 1.164 660 Y CB 0.018 38.556 38.460 0.129 0.000 0.982 660 Y HN -0.049 nan 8.280 nan 0.000 0.515 661 L N -0.345 120.949 121.223 0.117 0.000 2.418 661 L HA 0.198 4.566 4.340 0.047 0.000 0.218 661 L C 1.060 177.974 176.870 0.072 0.000 1.125 661 L CA 0.401 55.333 54.840 0.153 0.000 0.835 661 L CB -0.794 41.470 42.059 0.342 0.000 0.953 661 L HN 0.407 nan 8.230 nan 0.000 0.454 662 G N -0.485 108.320 108.800 0.008 0.000 2.731 662 G HA2 -0.247 3.741 3.960 0.047 0.000 0.686 662 G HA3 -0.247 3.741 3.960 0.047 0.000 0.686 662 G C 0.456 175.370 174.900 0.023 0.000 1.395 662 G CA -0.189 44.909 45.100 -0.004 0.000 0.870 662 G HN 0.078 nan 8.290 nan 0.000 0.591 663 T N 0.539 115.095 114.554 0.003 0.000 2.788 663 T HA -0.067 4.311 4.350 0.047 0.000 0.268 663 T C 1.942 176.650 174.700 0.012 0.000 1.044 663 T CA 1.864 63.965 62.100 0.001 0.000 1.139 663 T CB -0.188 68.677 68.868 -0.006 0.000 0.867 663 T HN 0.662 nan 8.240 nan 0.000 0.454 664 E N 0.078 120.291 120.200 0.021 0.000 2.035 664 E HA -0.224 4.155 4.350 0.047 0.000 0.204 664 E C 2.019 178.664 176.600 0.074 0.000 1.025 664 E CA 1.662 58.082 56.400 0.033 0.000 0.835 664 E CB -0.252 29.465 29.700 0.027 0.000 0.764 664 E HN 0.548 nan 8.360 nan 0.000 0.457 665 Y N 0.729 120.996 120.300 -0.054 0.000 2.263 665 Y HA -0.126 4.453 4.550 0.049 0.000 0.292 665 Y C 2.085 177.946 175.900 -0.067 0.000 1.130 665 Y CA 0.731 58.793 58.100 -0.063 0.000 1.179 665 Y CB -0.265 38.159 38.460 -0.060 0.000 0.998 665 Y HN -0.135 nan 8.280 nan 0.000 0.532 666 V N 0.068 119.929 119.914 -0.090 0.000 2.490 666 V HA -0.310 3.838 4.120 0.047 0.000 0.250 666 V C 2.294 178.298 176.094 -0.149 0.000 1.061 666 V CA 2.429 64.646 62.300 -0.139 0.000 1.064 666 V CB -1.400 30.438 31.823 0.026 0.000 0.670 666 V HN 0.620 nan 8.190 nan 0.000 0.461 667 T N -1.273 113.227 114.554 -0.089 0.000 2.978 667 T HA 0.055 4.433 4.350 0.047 0.000 0.262 667 T C 2.033 176.668 174.700 -0.107 0.000 1.063 667 T CA 0.991 63.049 62.100 -0.070 0.000 1.140 667 T CB -0.338 68.512 68.868 -0.031 0.000 0.886 667 T HN 0.448 nan 8.240 nan 0.000 0.470 668 A N 1.949 124.698 122.820 -0.119 0.000 1.917 668 A HA 0.004 4.353 4.320 0.047 0.000 0.219 668 A C 2.343 179.800 177.584 -0.213 0.000 1.182 668 A CA 1.521 53.489 52.037 -0.116 0.000 0.633 668 A CB -0.899 18.084 19.000 -0.029 0.000 0.819 668 A HN 0.597 nan 8.150 nan 0.000 0.448 669 I N -0.629 119.698 120.570 -0.405 0.000 2.286 669 I HA -0.191 4.008 4.170 0.047 0.000 0.245 669 I C 2.990 178.915 176.117 -0.320 0.000 1.104 669 I CA 0.833 61.827 61.300 -0.511 0.000 1.397 669 I CB -0.563 36.799 38.000 -1.064 0.000 1.072 669 I HN 0.344 nan 8.210 nan 0.000 0.417 670 A N 1.577 124.262 122.820 -0.225 0.000 1.873 670 A HA -0.266 4.082 4.320 0.047 0.000 0.218 670 A C 2.136 179.699 177.584 -0.035 0.000 1.193 670 A CA 2.227 54.236 52.037 -0.047 0.000 0.629 670 A CB -0.899 18.106 19.000 0.009 0.000 0.826 670 A HN 0.444 nan 8.150 nan 0.000 0.447 671 N N -0.379 118.290 118.700 -0.052 0.000 2.069 671 N HA -0.163 4.605 4.740 0.047 0.000 0.191 671 N C 1.641 177.142 175.510 -0.015 0.000 1.031 671 N CA 1.670 54.703 53.050 -0.028 0.000 0.852 671 N CB -0.527 37.941 38.487 -0.033 0.000 1.018 671 N HN 0.391 nan 8.380 nan 0.000 0.423 672 L N 2.202 123.399 121.223 -0.043 0.000 2.083 672 L HA -0.097 4.271 4.340 0.047 0.000 0.209 672 L C 1.738 178.637 176.870 0.048 0.000 1.083 672 L CA 1.720 56.550 54.840 -0.016 0.000 0.752 672 L CB -0.386 41.626 42.059 -0.078 0.000 0.899 672 L HN 0.011 nan 8.230 nan 0.000 0.433 673 K N -0.485 119.930 120.400 0.025 0.000 2.432 673 K HA -0.084 4.264 4.320 0.047 0.000 0.196 673 K C 1.875 178.518 176.600 0.073 0.000 1.038 673 K CA 0.459 56.785 56.287 0.064 0.000 0.986 673 K CB 0.027 32.562 32.500 0.057 0.000 0.782 673 K HN 0.367 nan 8.250 nan 0.000 0.485 674 K N 0.353 120.787 120.400 0.057 0.000 2.209 674 K HA -0.076 4.272 4.320 0.047 0.000 0.204 674 K C 2.093 178.730 176.600 0.063 0.000 1.048 674 K CA 0.896 57.213 56.287 0.050 0.000 0.940 674 K CB -0.100 32.421 32.500 0.035 0.000 0.729 674 K HN 0.073 nan 8.250 nan 0.000 0.451 675 c N 0.475 119.134 118.600 0.098 0.000 2.476 675 c HA 0.011 4.609 4.570 0.047 0.000 0.278 675 c C 1.438 175.603 174.090 0.125 0.000 1.274 675 c CA 0.384 56.785 56.329 0.121 0.000 1.713 675 c CB -0.433 42.221 42.510 0.239 0.000 2.039 675 c HN 0.438 nan 8.230 nan 0.000 0.484 682 E N -0.831 119.382 120.200 0.022 0.000 2.199 682 E HA 0.793 5.171 4.350 0.047 0.000 0.265 682 E C 0.011 176.606 176.600 -0.008 0.000 0.882 682 E CA 0.554 56.960 56.400 0.009 0.000 0.759 682 E CB 2.053 31.761 29.700 0.013 0.000 1.148 682 E HN 0.261 nan 8.360 nan 0.000 0.412 683 A N 1.580 124.383 122.820 -0.028 0.000 1.508 683 A HA 0.478 4.826 4.320 0.047 0.000 0.143 683 A C -0.758 176.790 177.584 -0.060 0.000 1.532 683 A CA 0.257 52.268 52.037 -0.043 0.000 2.572 683 A CB 0.348 19.319 19.000 -0.049 0.000 2.693 683 A HN 0.965 nan 8.150 nan 0.000 1.315 684 c N -0.490 118.052 118.600 -0.097 0.000 2.793 684 c HA 0.207 4.805 4.570 0.047 0.000 0.310 684 c C 1.635 175.610 174.090 -0.191 0.000 0.759 684 c CA -0.417 55.848 56.329 -0.107 0.000 2.886 684 c CB -2.066 40.425 42.510 -0.031 0.000 1.551 684 c HN 2.256 nan 8.230 nan 0.000 0.432 685 A N 3.523 126.088 122.820 -0.425 0.000 2.171 685 A HA 0.044 4.392 4.320 0.047 0.000 0.223 685 A C 0.602 177.710 177.584 -0.793 0.000 1.166 685 A CA 2.390 53.975 52.037 -0.753 0.000 0.668 685 A CB -0.292 17.979 19.000 -1.214 0.000 0.807 685 A HN 1.032 nan 8.150 nan 0.000 0.475 686 F N 0.000 119.933 119.950 -0.029 0.000 2.286 686 F HA 0.000 4.555 4.527 0.046 0.000 0.279 686 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574