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 3fqh_1_B DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGSXXX XTVKKGYYQM KKVVKTVAVK ILKXXXXXPA DATA SEQUENCE LKDELLAEAN VMQQLDNPYI VRMIGICEAE SWMLVMEMAE LGPLNKYLQQ DATA SEQUENCE NRHVKDKNII ELVHQVSMGM KYLEESNFVH RDLAARNVLL VTQHYAKISD DATA SEQUENCE FGLSKALRAD ENYYKAXXXX KWPVKWYAPE CINYYKFSSK SDVWSFGVLM DATA SEQUENCE WEAFSYGQKP YRGMKGSEVT AMLEKGERMG CPAGCPREMY DLMNLCWTYD DATA SEQUENCE VENRPGFAAV ELRLRNYYYD V 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 363 V HA 0.000 nan 4.120 nan 0.000 0.244 363 V C 0.000 175.979 176.094 -0.191 0.000 1.182 363 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 363 V CB 0.000 31.698 31.823 -0.208 0.000 1.184 364 Y N 2.446 122.759 120.300 0.021 0.000 2.350 364 Y HA 0.785 5.332 4.550 -0.005 0.000 0.340 364 Y C 0.345 176.254 175.900 0.016 0.000 1.006 364 Y CA -0.482 57.636 58.100 0.029 0.000 1.166 364 Y CB 1.301 39.788 38.460 0.044 0.000 1.168 364 Y HN 0.201 nan 8.280 nan 0.000 0.502 365 L N 3.112 124.398 121.223 0.106 0.000 2.334 365 L HA 0.354 4.691 4.340 -0.005 0.000 0.275 365 L C -0.176 176.789 176.870 0.158 0.000 1.036 365 L CA -1.070 53.816 54.840 0.075 0.000 0.807 365 L CB 1.160 43.108 42.059 -0.186 0.000 1.231 365 L HN 0.509 nan 8.230 nan 0.000 0.438 366 D N 1.151 121.707 120.400 0.260 0.000 2.343 366 D HA 0.037 4.674 4.640 -0.005 0.000 0.255 366 D C 0.855 177.271 176.300 0.194 0.000 1.187 366 D CA -0.124 53.987 54.000 0.187 0.000 0.875 366 D CB 1.334 42.222 40.800 0.147 0.000 1.136 366 D HN 0.336 nan 8.370 nan 0.000 0.469 367 R N 3.542 124.103 120.500 0.101 0.000 2.148 367 R HA -0.086 4.251 4.340 -0.005 0.000 0.227 367 R C 1.412 177.752 176.300 0.067 0.000 1.103 367 R CA 1.527 57.674 56.100 0.078 0.000 0.983 367 R CB 0.059 30.374 30.300 0.024 0.000 0.874 367 R HN 0.313 nan 8.270 nan 0.000 0.451 368 K N -0.237 120.190 120.400 0.045 0.000 2.057 368 K HA -0.017 4.300 4.320 -0.005 0.000 0.207 368 K C 1.553 178.151 176.600 -0.004 0.000 1.049 368 K CA 1.390 57.687 56.287 0.016 0.000 0.931 368 K CB -0.120 32.380 32.500 0.001 0.000 0.714 368 K HN 0.163 nan 8.250 nan 0.000 0.440 369 L N 0.892 122.098 121.223 -0.029 0.000 2.610 369 L HA 0.078 4.415 4.340 -0.005 0.000 0.232 369 L C 0.170 176.944 176.870 -0.159 0.000 1.149 369 L CA -0.233 54.490 54.840 -0.195 0.000 0.872 369 L CB -0.220 41.571 42.059 -0.446 0.000 0.992 369 L HN 0.131 nan 8.230 nan 0.000 0.447 370 L N -0.235 121.052 121.223 0.107 0.000 2.341 370 L HA 0.519 4.856 4.340 -0.005 0.000 0.278 370 L C -0.494 176.458 176.870 0.138 0.000 1.005 370 L CA 0.198 55.177 54.840 0.232 0.000 0.818 370 L CB 1.966 44.217 42.059 0.320 0.000 1.259 370 L HN -0.171 nan 8.230 nan 0.000 0.418 371 T N 5.484 120.134 114.554 0.160 0.000 2.848 371 T HA 0.607 4.954 4.350 -0.005 0.000 0.285 371 T C -0.574 174.215 174.700 0.148 0.000 0.995 371 T CA -0.450 61.741 62.100 0.152 0.000 0.970 371 T CB 1.304 70.279 68.868 0.179 0.000 0.976 371 T HN 0.457 nan 8.240 nan 0.000 0.441 372 L N 2.296 123.577 121.223 0.097 0.000 2.329 372 L HA 0.472 4.809 4.340 -0.005 0.000 0.279 372 L C 0.493 177.402 176.870 0.066 0.000 1.014 372 L CA -0.968 53.900 54.840 0.047 0.000 0.814 372 L CB 1.739 43.812 42.059 0.024 0.000 1.257 372 L HN 0.607 nan 8.230 nan 0.000 0.424 373 E N 1.868 122.094 120.200 0.043 0.000 2.373 373 E HA -0.026 4.321 4.350 -0.005 0.000 0.267 373 E C -0.039 176.580 176.600 0.032 0.000 1.032 373 E CA -0.186 56.249 56.400 0.059 0.000 0.889 373 E CB 1.004 30.731 29.700 0.046 0.000 0.984 373 E HN 0.563 nan 8.360 nan 0.000 0.425 374 D N 2.982 123.403 120.400 0.036 0.000 2.317 374 D HA -0.104 4.533 4.640 -0.005 0.000 0.211 374 D C 0.334 176.646 176.300 0.020 0.000 0.966 374 D CA 0.391 54.406 54.000 0.025 0.000 0.876 374 D CB 0.157 40.971 40.800 0.025 0.000 0.927 374 D HN 0.179 nan 8.370 nan 0.000 0.519 375 K N 2.077 122.491 120.400 0.023 0.000 2.402 375 K HA -0.017 4.300 4.320 -0.005 0.000 0.285 375 K C 0.056 176.661 176.600 0.008 0.000 1.054 375 K CA -0.147 56.151 56.287 0.018 0.000 1.001 375 K CB 0.623 33.137 32.500 0.023 0.000 0.946 375 K HN -0.007 nan 8.250 nan 0.000 0.473 376 E N 5.726 125.929 120.200 0.006 0.000 2.200 376 E HA 0.041 4.388 4.350 -0.005 0.000 0.283 376 E C 0.383 176.983 176.600 -0.001 0.000 1.015 376 E CA -0.336 56.064 56.400 0.000 0.000 0.819 376 E CB 0.947 30.649 29.700 0.003 0.000 1.081 376 E HN 0.700 nan 8.360 nan 0.000 0.397 377 L N 3.317 124.535 121.223 -0.008 0.000 2.027 377 L HA 0.106 4.443 4.340 -0.005 0.000 0.206 377 L C 1.300 178.168 176.870 -0.004 0.000 1.074 377 L CA 1.401 56.236 54.840 -0.007 0.000 0.745 377 L CB -0.232 41.817 42.059 -0.017 0.000 0.898 377 L HN 0.713 nan 8.230 nan 0.000 0.433 378 G N -2.363 106.433 108.800 -0.006 0.000 2.559 378 G HA2 0.509 4.466 3.960 -0.005 0.000 0.291 378 G HA3 0.509 4.466 3.960 -0.005 0.000 0.291 378 G C -1.562 173.335 174.900 -0.004 0.000 1.424 378 G CA -0.369 44.728 45.100 -0.004 0.000 0.786 378 G HN -0.116 nan 8.290 nan 0.000 0.485 385 V N 2.456 122.365 119.914 -0.008 0.000 2.398 385 V HA 0.632 4.749 4.120 -0.005 0.000 0.286 385 V C 0.036 176.117 176.094 -0.022 0.000 1.026 385 V CA -0.533 61.757 62.300 -0.017 0.000 0.868 385 V CB 1.490 33.299 31.823 -0.022 0.000 0.982 385 V HN 0.904 nan 8.190 nan 0.000 0.443 386 K N 3.187 123.569 120.400 -0.030 0.000 2.316 386 K HA 0.480 4.797 4.320 -0.005 0.000 0.251 386 K C -0.468 176.085 176.600 -0.077 0.000 0.934 386 K CA -0.927 55.336 56.287 -0.041 0.000 0.802 386 K CB 2.336 34.818 32.500 -0.029 0.000 1.171 386 K HN 0.558 nan 8.250 nan 0.000 0.426 387 K N 0.998 121.338 120.400 -0.100 0.000 2.401 387 K HA 0.246 4.563 4.320 -0.005 0.000 0.278 387 K C -0.267 176.163 176.600 -0.284 0.000 1.018 387 K CA 0.072 56.244 56.287 -0.191 0.000 0.981 387 K CB 0.574 32.969 32.500 -0.175 0.000 0.933 387 K HN 0.778 nan 8.250 nan 0.000 0.477 388 G N 2.214 110.754 108.800 -0.433 0.000 2.827 388 G HA2 0.530 4.487 3.960 -0.005 0.000 0.296 388 G HA3 0.530 4.487 3.960 -0.005 0.000 0.296 388 G C -1.985 172.473 174.900 -0.737 0.000 1.362 388 G CA -0.724 44.096 45.100 -0.467 0.000 0.809 388 G HN 0.525 nan 8.290 nan 0.000 0.522 389 Y N -1.132 119.209 120.300 0.070 0.000 2.433 389 Y HA 0.557 5.104 4.550 -0.005 0.000 0.337 389 Y C -1.366 174.610 175.900 0.127 0.000 1.026 389 Y CA -0.914 57.232 58.100 0.077 0.000 1.037 389 Y CB 2.402 40.885 38.460 0.038 0.000 1.245 389 Y HN 0.637 nan 8.280 nan 0.000 0.443 390 Y N 2.507 122.881 120.300 0.122 0.000 2.350 390 Y HA 0.453 5.000 4.550 -0.005 0.000 0.338 390 Y C -0.436 175.501 175.900 0.062 0.000 0.961 390 Y CA -1.262 56.881 58.100 0.071 0.000 1.100 390 Y CB 1.733 40.214 38.460 0.034 0.000 1.179 390 Y HN 0.662 nan 8.280 nan 0.000 0.454 391 Q N 6.047 125.527 119.800 -0.533 0.000 2.324 391 Q HA 0.255 4.592 4.340 -0.005 0.000 0.257 391 Q C -0.801 174.999 176.000 -0.332 0.000 1.080 391 Q CA -0.037 55.558 55.803 -0.347 0.000 0.907 391 Q CB 0.298 28.863 28.738 -0.289 0.000 1.274 391 Q HN 0.685 nan 8.270 nan 0.000 0.434 392 M N 3.005 122.560 119.600 -0.075 0.000 1.898 392 M HA 0.114 4.591 4.480 -0.005 0.000 0.191 392 M C 1.394 177.692 176.300 -0.003 0.000 1.181 392 M CA 0.076 55.392 55.300 0.027 0.000 0.990 392 M CB -0.223 32.425 32.600 0.080 0.000 1.143 392 M HN 0.685 nan 8.290 nan 0.000 0.540 393 K N 0.320 120.735 120.400 0.024 0.000 2.360 393 K HA -0.142 4.175 4.320 -0.005 0.000 0.201 393 K C 1.115 177.715 176.600 -0.000 0.000 1.046 393 K CA 1.573 57.867 56.287 0.012 0.000 0.945 393 K CB 0.386 32.898 32.500 0.021 0.000 0.750 393 K HN 0.611 nan 8.250 nan 0.000 0.464 394 K N 0.311 120.710 120.400 -0.001 0.000 3.080 394 K HA 0.016 4.333 4.320 -0.005 0.000 0.200 394 K C 0.399 176.993 176.600 -0.010 0.000 1.741 394 K CA 0.405 56.687 56.287 -0.008 0.000 1.386 394 K CB 0.679 33.177 32.500 -0.003 0.000 2.059 394 K HN 0.052 nan 8.250 nan 0.000 0.612 395 V N 0.814 120.728 119.914 0.001 0.000 3.214 395 V HA 0.482 4.599 4.120 -0.005 0.000 0.306 395 V C 0.308 176.405 176.094 0.006 0.000 1.078 395 V CA -0.755 61.548 62.300 0.004 0.000 1.077 395 V CB 1.506 33.338 31.823 0.016 0.000 1.121 395 V HN -0.099 nan 8.190 nan 0.000 0.468 396 V N 1.706 121.628 119.914 0.013 0.000 2.532 396 V HA 0.474 4.591 4.120 -0.005 0.000 0.295 396 V C 0.195 176.339 176.094 0.083 0.000 1.041 396 V CA -0.591 61.730 62.300 0.034 0.000 0.926 396 V CB 1.449 33.282 31.823 0.017 0.000 0.992 396 V HN 0.994 nan 8.190 nan 0.000 0.457 397 K N 1.697 122.174 120.400 0.129 0.000 2.270 397 K HA 0.495 4.812 4.320 -0.005 0.000 0.255 397 K C -0.577 176.123 176.600 0.166 0.000 0.936 397 K CA -0.510 55.858 56.287 0.136 0.000 0.809 397 K CB 1.673 34.245 32.500 0.121 0.000 1.131 397 K HN 0.741 nan 8.250 nan 0.000 0.427 398 T N 3.042 117.676 114.554 0.134 0.000 2.761 398 T HA 0.238 4.585 4.350 -0.005 0.000 0.296 398 T C -0.141 174.556 174.700 -0.005 0.000 0.934 398 T CA -0.609 61.542 62.100 0.084 0.000 1.091 398 T CB 0.357 69.281 68.868 0.093 0.000 0.896 398 T HN 0.401 nan 8.240 nan 0.000 0.515 399 V N 0.286 120.155 119.914 -0.076 0.000 3.001 399 V HA 1.012 5.128 4.120 -0.005 0.000 0.314 399 V C -0.427 175.596 176.094 -0.117 0.000 1.099 399 V CA -1.619 60.636 62.300 -0.075 0.000 0.989 399 V CB 1.749 33.546 31.823 -0.044 0.000 1.040 399 V HN 0.947 nan 8.190 nan 0.000 0.434 400 A N 2.250 125.017 122.820 -0.088 0.000 2.318 400 A HA 0.871 5.188 4.320 -0.005 0.000 0.324 400 A C -0.747 176.797 177.584 -0.065 0.000 1.170 400 A CA -0.673 51.316 52.037 -0.081 0.000 0.810 400 A CB 1.571 20.531 19.000 -0.066 0.000 1.198 400 A HN 1.365 nan 8.150 nan 0.000 0.484 401 V N 2.957 122.836 119.914 -0.057 0.000 2.407 401 V HA 0.321 4.437 4.120 -0.005 0.000 0.291 401 V C 0.091 176.171 176.094 -0.023 0.000 1.018 401 V CA -0.682 61.594 62.300 -0.040 0.000 0.842 401 V CB 1.506 33.307 31.823 -0.036 0.000 0.996 401 V HN 0.915 nan 8.190 nan 0.000 0.426 402 K N 5.397 125.789 120.400 -0.014 0.000 2.316 402 K HA 0.568 4.885 4.320 -0.005 0.000 0.289 402 K C -0.924 175.689 176.600 0.021 0.000 1.070 402 K CA -0.258 56.029 56.287 -0.001 0.000 0.928 402 K CB 0.432 32.930 32.500 -0.004 0.000 1.039 402 K HN 0.626 nan 8.250 nan 0.000 0.480 403 I N 5.629 126.213 120.570 0.024 0.000 2.404 403 I HA 0.244 4.411 4.170 -0.005 0.000 0.293 403 I C 0.058 176.204 176.117 0.048 0.000 0.992 403 I CA -0.808 60.517 61.300 0.042 0.000 1.149 403 I CB 1.454 39.471 38.000 0.029 0.000 1.315 403 I HN 0.452 nan 8.210 nan 0.000 0.446 404 L N 5.192 126.462 121.223 0.077 0.000 2.479 404 L HA 0.367 4.704 4.340 -0.005 0.000 0.249 404 L C 0.779 177.686 176.870 0.062 0.000 1.178 404 L CA -0.859 54.025 54.840 0.073 0.000 0.811 404 L CB 0.591 42.715 42.059 0.110 0.000 1.187 404 L HN 0.546 nan 8.230 nan 0.000 0.480 412 A N 0.176 122.993 122.820 -0.005 0.000 2.014 412 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 412 A C 1.981 179.549 177.584 -0.027 0.000 1.163 412 A CA 1.360 53.388 52.037 -0.016 0.000 0.652 412 A CB -0.559 18.437 19.000 -0.006 0.000 0.808 412 A HN 0.152 nan 8.150 nan 0.000 0.449 413 L N 0.556 121.769 121.223 -0.017 0.000 2.093 413 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 413 L C 2.468 179.308 176.870 -0.050 0.000 1.085 413 L CA 2.452 57.281 54.840 -0.019 0.000 0.755 413 L CB -0.452 41.610 42.059 0.005 0.000 0.904 413 L HN 0.603 nan 8.230 nan 0.000 0.435 414 K N -1.651 118.709 120.400 -0.067 0.000 2.217 414 K HA -0.133 4.184 4.320 -0.005 0.000 0.202 414 K C 1.311 177.742 176.600 -0.282 0.000 1.051 414 K CA 1.476 57.654 56.287 -0.181 0.000 0.952 414 K CB -0.268 32.136 32.500 -0.160 0.000 0.736 414 K HN 0.298 nan 8.250 nan 0.000 0.453 415 D N 1.544 121.837 120.400 -0.178 0.000 2.194 415 D HA -0.077 4.560 4.640 -0.005 0.000 0.204 415 D C 1.535 177.750 176.300 -0.142 0.000 0.964 415 D CA 0.885 54.784 54.000 -0.169 0.000 0.846 415 D CB 0.177 40.916 40.800 -0.102 0.000 0.962 415 D HN 0.442 nan 8.370 nan 0.000 0.490 416 E N 0.665 120.801 120.200 -0.107 0.000 2.077 416 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 416 E C 2.167 178.705 176.600 -0.103 0.000 0.989 416 E CA 0.388 56.737 56.400 -0.084 0.000 0.800 416 E CB -0.007 29.660 29.700 -0.055 0.000 0.746 416 E HN 0.107 nan 8.360 nan 0.000 0.452 417 L N 0.817 121.964 121.223 -0.128 0.000 1.994 417 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 417 L C 2.239 179.001 176.870 -0.181 0.000 1.071 417 L CA 1.392 56.151 54.840 -0.134 0.000 0.745 417 L CB -0.180 41.802 42.059 -0.129 0.000 0.892 417 L HN 0.104 nan 8.230 nan 0.000 0.431 418 L N -0.929 120.125 121.223 -0.282 0.000 2.131 418 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 418 L C 2.588 179.352 176.870 -0.177 0.000 1.092 418 L CA 1.189 55.854 54.840 -0.291 0.000 0.759 418 L CB -0.679 41.139 42.059 -0.401 0.000 0.903 418 L HN 0.372 nan 8.230 nan 0.000 0.435 419 A N -0.627 122.108 122.820 -0.141 0.000 1.930 419 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 419 A C 2.282 179.818 177.584 -0.080 0.000 1.175 419 A CA 1.702 53.684 52.037 -0.093 0.000 0.627 419 A CB -0.433 18.521 19.000 -0.076 0.000 0.815 419 A HN 0.477 nan 8.150 nan 0.000 0.443 420 E N -0.030 120.121 120.200 -0.082 0.000 2.072 420 E HA -0.111 4.236 4.350 -0.005 0.000 0.191 420 E C 2.149 178.697 176.600 -0.086 0.000 0.985 420 E CA 0.996 57.361 56.400 -0.059 0.000 0.801 420 E CB -0.255 29.421 29.700 -0.039 0.000 0.750 420 E HN 0.514 nan 8.360 nan 0.000 0.452 421 A N 1.275 124.031 122.820 -0.106 0.000 1.877 421 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 421 A C 1.994 179.497 177.584 -0.134 0.000 1.186 421 A CA 1.886 53.848 52.037 -0.125 0.000 0.620 421 A CB -0.991 17.925 19.000 -0.140 0.000 0.822 421 A HN 0.388 nan 8.150 nan 0.000 0.443 422 N N -0.006 118.625 118.700 -0.115 0.000 2.094 422 N HA -0.160 4.577 4.740 -0.005 0.000 0.191 422 N C 1.460 176.917 175.510 -0.087 0.000 1.023 422 N CA 2.033 55.032 53.050 -0.085 0.000 0.857 422 N CB -0.379 38.075 38.487 -0.056 0.000 1.013 422 N HN 0.184 nan 8.380 nan 0.000 0.426 423 V N 0.725 120.572 119.914 -0.112 0.000 2.261 423 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 423 V C 2.341 178.180 176.094 -0.425 0.000 1.047 423 V CA 1.957 64.127 62.300 -0.215 0.000 1.015 423 V CB -0.513 31.197 31.823 -0.188 0.000 0.642 423 V HN 0.404 nan 8.190 nan 0.000 0.446 424 M N -0.763 118.605 119.600 -0.387 0.000 2.213 424 M HA -0.246 4.231 4.480 -0.005 0.000 0.263 424 M C 2.356 178.480 176.300 -0.292 0.000 1.062 424 M CA 1.722 56.766 55.300 -0.427 0.000 1.105 424 M CB -0.523 31.906 32.600 -0.284 0.000 1.385 424 M HN 0.382 nan 8.290 nan 0.000 0.417 425 Q N 0.697 120.373 119.800 -0.206 0.000 2.135 425 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 425 Q C 1.764 177.692 176.000 -0.120 0.000 0.981 425 Q CA 1.605 57.323 55.803 -0.142 0.000 0.856 425 Q CB 0.050 28.724 28.738 -0.107 0.000 0.902 425 Q HN 0.608 nan 8.270 nan 0.000 0.425 426 Q N -0.451 119.268 119.800 -0.136 0.000 2.389 426 Q HA 0.099 4.436 4.340 -0.005 0.000 0.204 426 Q C 0.031 175.983 176.000 -0.080 0.000 0.944 426 Q CA 0.080 55.845 55.803 -0.063 0.000 0.908 426 Q CB 0.356 29.118 28.738 0.040 0.000 1.002 426 Q HN 0.323 nan 8.270 nan 0.000 0.493 427 L N 1.152 122.252 121.223 -0.204 0.000 2.334 427 L HA 0.344 4.681 4.340 -0.005 0.000 0.277 427 L C -0.386 176.409 176.870 -0.126 0.000 1.075 427 L CA -0.552 54.206 54.840 -0.137 0.000 0.804 427 L CB 0.866 42.719 42.059 -0.343 0.000 1.174 427 L HN -0.083 nan 8.230 nan 0.000 0.438 428 D N 3.248 123.565 120.400 -0.139 0.000 2.365 428 D HA 0.272 4.909 4.640 -0.005 0.000 0.235 428 D C -1.600 174.393 176.300 -0.511 0.000 1.368 428 D CA -0.285 53.572 54.000 -0.238 0.000 1.001 428 D CB 1.061 41.793 40.800 -0.114 0.000 1.364 428 D HN 0.594 nan 8.370 nan 0.000 0.577 429 N N 3.964 122.376 118.700 -0.480 0.000 2.555 429 N HA 0.198 4.935 4.740 -0.005 0.000 0.265 429 N C -2.354 172.951 175.510 -0.342 0.000 1.135 429 N CA -1.222 51.501 53.050 -0.545 0.000 0.925 429 N CB 2.380 40.350 38.487 -0.862 0.000 1.662 429 N HN -0.042 nan 8.380 nan 0.000 0.489 430 P HA -0.016 nan 4.420 nan 0.000 0.221 430 P C -0.005 176.993 177.300 -0.503 0.000 1.145 430 P CA 1.314 64.122 63.100 -0.487 0.000 0.795 430 P CB -0.019 31.186 31.700 -0.825 0.000 0.775 431 Y N -1.462 118.835 120.300 -0.004 0.000 2.658 431 Y HA 0.341 4.888 4.550 -0.005 0.000 0.276 431 Y C 0.862 176.743 175.900 -0.032 0.000 1.167 431 Y CA -0.507 57.596 58.100 0.006 0.000 1.230 431 Y CB -0.031 38.419 38.460 -0.016 0.000 1.144 431 Y HN -0.109 nan 8.280 nan 0.000 0.529 432 I N 0.225 120.802 120.570 0.011 0.000 2.533 432 I HA 0.231 4.398 4.170 -0.005 0.000 0.290 432 I C -0.507 175.603 176.117 -0.011 0.000 1.056 432 I CA -1.228 60.103 61.300 0.051 0.000 1.057 432 I CB 2.305 40.322 38.000 0.029 0.000 1.240 432 I HN -0.359 nan 8.210 nan 0.000 0.423 433 V N 6.184 126.125 119.914 0.044 0.000 2.539 433 V HA -0.066 4.051 4.120 -0.005 0.000 0.300 433 V C 0.842 176.911 176.094 -0.043 0.000 1.019 433 V CA 0.252 62.547 62.300 -0.007 0.000 1.160 433 V CB -0.006 31.836 31.823 0.032 0.000 0.901 433 V HN 0.751 nan 8.190 nan 0.000 0.481 434 R N 6.131 126.584 120.500 -0.078 0.000 2.390 434 R HA 0.410 4.747 4.340 -0.005 0.000 0.291 434 R C -0.111 176.136 176.300 -0.089 0.000 1.070 434 R CA -0.560 55.482 56.100 -0.096 0.000 1.014 434 R CB 0.676 30.921 30.300 -0.091 0.000 1.007 434 R HN 0.778 nan 8.270 nan 0.000 0.466 435 M N 6.136 125.672 119.600 -0.106 0.000 2.180 435 M HA 0.116 4.593 4.480 -0.005 0.000 0.358 435 M C 0.273 176.507 176.300 -0.110 0.000 1.233 435 M CA -0.548 54.688 55.300 -0.107 0.000 1.114 435 M CB 0.972 33.497 32.600 -0.125 0.000 1.594 435 M HN 0.755 nan 8.290 nan 0.000 0.467 436 I N 2.950 123.448 120.570 -0.121 0.000 2.400 436 I HA 0.286 4.453 4.170 -0.005 0.000 0.248 436 I C 1.225 177.236 176.117 -0.178 0.000 1.109 436 I CA 1.003 62.217 61.300 -0.143 0.000 1.425 436 I CB -1.130 36.765 38.000 -0.176 0.000 1.094 436 I HN 0.837 nan 8.210 nan 0.000 0.425 437 G N 1.110 109.796 108.800 -0.191 0.000 2.323 437 G HA2 0.417 4.374 3.960 -0.005 0.000 0.291 437 G HA3 0.417 4.374 3.960 -0.005 0.000 0.291 437 G C -1.385 173.409 174.900 -0.175 0.000 1.278 437 G CA -0.551 44.433 45.100 -0.194 0.000 0.860 437 G HN 0.137 nan 8.290 nan 0.000 0.504 438 I N -2.529 117.927 120.570 -0.191 0.000 2.603 438 I HA 0.812 4.979 4.170 -0.005 0.000 0.300 438 I C -0.538 175.567 176.117 -0.019 0.000 1.017 438 I CA -1.133 60.115 61.300 -0.086 0.000 1.098 438 I CB 2.136 40.089 38.000 -0.078 0.000 1.279 438 I HN 0.659 nan 8.210 nan 0.000 0.437 439 C N 4.482 123.819 119.300 0.063 0.000 2.522 439 C HA 0.365 4.822 4.460 -0.005 0.000 0.344 439 C C -0.257 174.676 174.990 -0.096 0.000 1.104 439 C CA -0.258 58.768 59.018 0.013 0.000 1.317 439 C CB 0.704 28.440 27.740 -0.007 0.000 1.896 439 C HN 0.992 nan 8.230 nan 0.000 0.443 440 E N 3.737 123.757 120.200 -0.300 0.000 2.223 440 E HA 0.606 4.952 4.350 -0.005 0.000 0.282 440 E C 0.230 176.608 176.600 -0.370 0.000 1.046 440 E CA 0.310 56.291 56.400 -0.699 0.000 0.857 440 E CB 0.924 30.038 29.700 -0.976 0.000 1.055 440 E HN 0.913 nan 8.360 nan 0.000 0.409 441 A N 3.979 126.607 122.820 -0.320 0.000 3.865 441 A HA 0.156 4.473 4.320 -0.005 0.000 0.150 441 A C 0.581 178.088 177.584 -0.129 0.000 0.996 441 A CA -0.217 51.719 52.037 -0.167 0.000 1.746 441 A CB -0.064 18.882 19.000 -0.090 0.000 2.443 441 A HN 0.557 nan 8.150 nan 0.000 1.021 442 E N 0.888 121.047 120.200 -0.068 0.000 2.118 442 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 442 E C 0.762 177.346 176.600 -0.026 0.000 0.992 442 E CA 1.699 58.077 56.400 -0.037 0.000 0.804 442 E CB -0.207 29.485 29.700 -0.014 0.000 0.741 442 E HN 0.673 nan 8.360 nan 0.000 0.458 443 S N -1.974 113.713 115.700 -0.021 0.000 2.625 443 S HA 0.419 4.886 4.470 -0.005 0.000 0.271 443 S C -1.184 173.433 174.600 0.028 0.000 1.161 443 S CA -1.248 56.964 58.200 0.021 0.000 0.820 443 S CB 0.202 63.448 63.200 0.076 0.000 1.137 443 S HN 0.191 nan 8.310 nan 0.000 0.470 444 W N 1.001 122.308 121.300 0.011 0.000 2.209 444 W HA 0.458 5.115 4.660 -0.005 0.000 0.344 444 W C 0.334 176.849 176.519 -0.007 0.000 1.285 444 W CA 0.235 57.585 57.345 0.007 0.000 1.267 444 W CB 0.269 29.733 29.460 0.006 0.000 1.167 444 W HN 0.479 nan 8.180 nan 0.000 0.574 445 M N 4.084 123.840 119.600 0.259 0.000 2.267 445 M HA 0.239 4.715 4.480 -0.005 0.000 0.289 445 M C -1.325 175.033 176.300 0.096 0.000 1.043 445 M CA -1.195 54.179 55.300 0.125 0.000 0.928 445 M CB 1.671 34.302 32.600 0.052 0.000 1.613 445 M HN 0.141 nan 8.290 nan 0.000 0.450 446 L N 4.864 126.113 121.223 0.044 0.000 2.255 446 L HA 0.519 4.856 4.340 -0.005 0.000 0.289 446 L C -1.105 175.743 176.870 -0.038 0.000 1.046 446 L CA -0.306 54.530 54.840 -0.007 0.000 0.816 446 L CB 1.010 43.058 42.059 -0.018 0.000 1.197 446 L HN 0.506 nan 8.230 nan 0.000 0.427 447 V N 7.151 127.021 119.914 -0.074 0.000 2.364 447 V HA 0.455 4.572 4.120 -0.005 0.000 0.272 447 V C 0.398 176.427 176.094 -0.108 0.000 1.036 447 V CA -0.174 62.063 62.300 -0.104 0.000 0.880 447 V CB 0.921 32.639 31.823 -0.175 0.000 0.991 447 V HN 0.823 nan 8.190 nan 0.000 0.460 448 M N 3.512 123.062 119.600 -0.084 0.000 2.716 448 M HA 0.490 4.967 4.480 -0.005 0.000 0.307 448 M C -0.118 176.142 176.300 -0.068 0.000 1.223 448 M CA -0.744 54.511 55.300 -0.074 0.000 0.871 448 M CB 2.320 34.888 32.600 -0.054 0.000 1.739 448 M HN 0.751 nan 8.290 nan 0.000 0.475 449 E N 1.143 121.305 120.200 -0.062 0.000 2.376 449 E HA 0.268 4.614 4.350 -0.005 0.000 0.266 449 E C -0.717 175.848 176.600 -0.059 0.000 1.009 449 E CA -0.349 56.021 56.400 -0.051 0.000 0.902 449 E CB 0.688 30.360 29.700 -0.046 0.000 0.972 449 E HN 0.568 nan 8.360 nan 0.000 0.439 450 M N 3.399 122.966 119.600 -0.054 0.000 2.184 450 M HA 0.230 4.707 4.480 -0.005 0.000 0.351 450 M C -0.784 175.475 176.300 -0.068 0.000 1.395 450 M CA 0.054 55.318 55.300 -0.061 0.000 1.117 450 M CB 0.565 33.130 32.600 -0.059 0.000 1.708 450 M HN 0.666 nan 8.290 nan 0.000 0.468 451 A N 5.505 128.273 122.820 -0.086 0.000 2.343 451 A HA 0.276 4.593 4.320 -0.005 0.000 0.305 451 A C 0.572 178.110 177.584 -0.077 0.000 1.308 451 A CA -0.477 51.494 52.037 -0.109 0.000 0.949 451 A CB -0.180 18.732 19.000 -0.146 0.000 1.148 451 A HN 1.008 nan 8.150 nan 0.000 0.545 452 E N 2.072 122.238 120.200 -0.057 0.000 2.158 452 E HA -0.106 4.241 4.350 -0.005 0.000 0.191 452 E C 0.800 177.395 176.600 -0.008 0.000 0.982 452 E CA 0.528 56.914 56.400 -0.024 0.000 0.823 452 E CB -0.091 29.609 29.700 0.000 0.000 0.766 452 E HN 0.661 nan 8.360 nan 0.000 0.468 453 L N 0.265 121.470 121.223 -0.031 0.000 2.456 453 L HA -0.015 4.322 4.340 -0.005 0.000 0.224 453 L C 1.247 178.123 176.870 0.011 0.000 1.148 453 L CA 1.435 56.270 54.840 -0.008 0.000 0.825 453 L CB -1.015 40.952 42.059 -0.154 0.000 0.937 453 L HN 0.201 nan 8.230 nan 0.000 0.450 454 G N -1.323 107.459 108.800 -0.031 0.000 2.642 454 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.231 454 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.231 454 G C -2.478 172.406 174.900 -0.027 0.000 1.338 454 G CA -0.638 44.452 45.100 -0.015 0.000 0.883 454 G HN 0.097 nan 8.290 nan 0.000 0.570 455 P HA 0.268 nan 4.420 nan 0.000 0.267 455 P C 1.113 178.421 177.300 0.014 0.000 1.200 455 P CA -0.357 62.735 63.100 -0.012 0.000 0.772 455 P CB 0.588 32.286 31.700 -0.003 0.000 0.855 456 L N 3.616 124.828 121.223 -0.018 0.000 2.141 456 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 456 L C 1.848 178.737 176.870 0.032 0.000 1.094 456 L CA 1.889 56.721 54.840 -0.013 0.000 0.763 456 L CB -1.090 40.928 42.059 -0.069 0.000 0.908 456 L HN 0.370 nan 8.230 nan 0.000 0.437 457 N N -0.394 118.323 118.700 0.029 0.000 2.171 457 N HA -0.228 4.509 4.740 -0.005 0.000 0.184 457 N C 1.676 177.219 175.510 0.055 0.000 1.021 457 N CA 1.689 54.765 53.050 0.043 0.000 0.854 457 N CB -0.476 38.054 38.487 0.071 0.000 0.994 457 N HN 0.383 nan 8.380 nan 0.000 0.426 458 K N -0.332 120.105 120.400 0.062 0.000 2.057 458 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 458 K C 2.108 178.745 176.600 0.062 0.000 1.050 458 K CA 1.024 57.345 56.287 0.056 0.000 0.935 458 K CB -0.406 32.126 32.500 0.053 0.000 0.715 458 K HN 0.111 nan 8.250 nan 0.000 0.439 459 Y N 1.832 122.118 120.300 -0.024 0.000 2.081 459 Y HA -0.257 4.290 4.550 -0.005 0.000 0.280 459 Y C 1.839 177.716 175.900 -0.039 0.000 1.163 459 Y CA 1.580 59.661 58.100 -0.031 0.000 1.135 459 Y CB -0.195 38.238 38.460 -0.046 0.000 0.970 459 Y HN -0.052 nan 8.280 nan 0.000 0.498 460 L N -0.308 120.970 121.223 0.092 0.000 2.141 460 L HA -0.257 4.080 4.340 -0.005 0.000 0.209 460 L C 2.483 179.375 176.870 0.037 0.000 1.094 460 L CA 1.393 56.255 54.840 0.038 0.000 0.763 460 L CB -0.600 41.440 42.059 -0.033 0.000 0.908 460 L HN 0.308 nan 8.230 nan 0.000 0.437 461 Q N -0.275 119.533 119.800 0.013 0.000 2.181 461 Q HA -0.255 4.081 4.340 -0.005 0.000 0.205 461 Q C 1.697 177.667 176.000 -0.049 0.000 0.980 461 Q CA 1.556 57.362 55.803 0.005 0.000 0.862 461 Q CB 0.082 28.828 28.738 0.014 0.000 0.905 461 Q HN 0.580 nan 8.270 nan 0.000 0.429 462 Q N -0.917 118.816 119.800 -0.112 0.000 2.217 462 Q HA 0.108 4.445 4.340 -0.005 0.000 0.217 462 Q C -0.432 175.443 176.000 -0.208 0.000 0.844 462 Q CA -0.105 55.619 55.803 -0.133 0.000 0.957 462 Q CB 0.889 29.555 28.738 -0.119 0.000 1.127 462 Q HN 0.131 nan 8.270 nan 0.000 0.503 463 N N 0.191 118.688 118.700 -0.339 0.000 2.696 463 N HA 0.164 4.901 4.740 -0.005 0.000 0.308 463 N C -0.096 175.039 175.510 -0.625 0.000 1.915 463 N CA -0.151 52.520 53.050 -0.633 0.000 0.906 463 N CB 0.779 38.751 38.487 -0.859 0.000 1.284 463 N HN -0.079 nan 8.380 nan 0.000 0.488 464 R N 0.194 120.473 120.500 -0.369 0.000 2.303 464 R HA -0.092 4.245 4.340 -0.005 0.000 0.225 464 R C 1.618 177.681 176.300 -0.395 0.000 1.114 464 R CA 1.123 56.972 56.100 -0.418 0.000 1.007 464 R CB -0.416 29.686 30.300 -0.330 0.000 0.861 464 R HN 0.602 nan 8.270 nan 0.000 0.471 465 H N -2.096 116.918 119.070 -0.093 0.000 2.548 465 H HA 0.126 4.679 4.556 -0.005 0.000 0.268 465 H C 0.154 175.519 175.328 0.061 0.000 0.975 465 H CA -0.060 55.968 56.048 -0.034 0.000 1.195 465 H CB -0.416 29.333 29.762 -0.021 0.000 1.397 465 H HN -0.143 nan 8.280 nan 0.000 0.572 466 V N 3.704 123.603 119.914 -0.026 0.000 2.557 466 V HA -0.082 4.035 4.120 -0.005 0.000 0.301 466 V C 0.632 176.846 176.094 0.201 0.000 1.026 466 V CA 0.215 62.591 62.300 0.126 0.000 1.137 466 V CB 0.346 32.220 31.823 0.085 0.000 0.917 466 V HN 0.242 nan 8.190 nan 0.000 0.484 467 K N 4.598 125.092 120.400 0.157 0.000 2.326 467 K HA 0.065 4.382 4.320 -0.005 0.000 0.275 467 K C 1.304 177.995 176.600 0.151 0.000 1.018 467 K CA -0.109 56.273 56.287 0.158 0.000 0.962 467 K CB 0.473 33.057 32.500 0.140 0.000 0.953 467 K HN 0.832 nan 8.250 nan 0.000 0.475 468 D N 2.674 123.191 120.400 0.195 0.000 2.170 468 D HA -0.290 4.347 4.640 -0.005 0.000 0.193 468 D C 1.211 177.653 176.300 0.237 0.000 1.004 468 D CA 1.545 55.694 54.000 0.248 0.000 0.860 468 D CB 0.051 41.010 40.800 0.264 0.000 0.931 468 D HN 0.594 nan 8.370 nan 0.000 0.448 469 K N 0.910 121.422 120.400 0.186 0.000 2.283 469 K HA -0.116 4.201 4.320 -0.005 0.000 0.202 469 K C 1.954 178.684 176.600 0.215 0.000 1.048 469 K CA 0.869 57.274 56.287 0.196 0.000 0.948 469 K CB -0.118 32.458 32.500 0.127 0.000 0.742 469 K HN 0.215 nan 8.250 nan 0.000 0.458 470 N N 0.244 119.021 118.700 0.129 0.000 2.290 470 N HA -0.047 4.690 4.740 -0.005 0.000 0.179 470 N C 1.795 177.265 175.510 -0.066 0.000 1.016 470 N CA 0.435 53.512 53.050 0.045 0.000 0.871 470 N CB 0.097 38.570 38.487 -0.023 0.000 0.987 470 N HN 0.128 nan 8.380 nan 0.000 0.431 471 I N 1.018 121.515 120.570 -0.122 0.000 2.315 471 I HA -0.224 3.943 4.170 -0.005 0.000 0.248 471 I C 2.001 177.968 176.117 -0.250 0.000 1.117 471 I CA 0.792 61.891 61.300 -0.335 0.000 1.404 471 I CB -0.153 37.435 38.000 -0.688 0.000 1.071 471 I HN 0.178 nan 8.210 nan 0.000 0.419 472 I N 0.646 121.233 120.570 0.029 0.000 2.179 472 I HA -0.307 3.860 4.170 -0.005 0.000 0.242 472 I C 2.672 178.790 176.117 0.002 0.000 1.088 472 I CA 1.498 62.917 61.300 0.198 0.000 1.357 472 I CB -0.417 37.815 38.000 0.387 0.000 1.051 472 I HN 0.285 nan 8.210 nan 0.000 0.409 473 E N 1.288 121.424 120.200 -0.107 0.000 2.049 473 E HA -0.247 4.100 4.350 -0.005 0.000 0.198 473 E C 2.366 178.842 176.600 -0.206 0.000 1.007 473 E CA 1.530 57.710 56.400 -0.367 0.000 0.809 473 E CB -0.074 29.527 29.700 -0.166 0.000 0.749 473 E HN 0.441 nan 8.360 nan 0.000 0.450 474 L N 0.553 121.691 121.223 -0.141 0.000 2.017 474 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 474 L C 2.826 179.637 176.870 -0.099 0.000 1.073 474 L CA 1.434 56.198 54.840 -0.126 0.000 0.745 474 L CB -0.788 41.176 42.059 -0.158 0.000 0.894 474 L HN 0.227 nan 8.230 nan 0.000 0.432 475 V N -3.333 116.538 119.914 -0.072 0.000 2.515 475 V HA -0.296 3.821 4.120 -0.005 0.000 0.250 475 V C 2.412 178.629 176.094 0.205 0.000 1.058 475 V CA 1.905 64.238 62.300 0.056 0.000 1.064 475 V CB -1.124 30.696 31.823 -0.004 0.000 0.675 475 V HN 0.552 nan 8.190 nan 0.000 0.461 476 H N 0.521 119.586 119.070 -0.007 0.000 2.353 476 H HA -0.167 4.386 4.556 -0.005 0.000 0.300 476 H C 2.329 177.538 175.328 -0.197 0.000 1.090 476 H CA 2.242 58.251 56.048 -0.064 0.000 1.327 476 H CB 0.081 29.730 29.762 -0.188 0.000 1.383 476 H HN 0.552 nan 8.280 nan 0.000 0.508 477 Q N 0.143 119.654 119.800 -0.482 0.000 2.096 477 Q HA -0.112 4.225 4.340 -0.005 0.000 0.204 477 Q C 2.672 178.348 176.000 -0.541 0.000 0.982 477 Q CA 1.654 56.977 55.803 -0.801 0.000 0.850 477 Q CB 0.140 28.534 28.738 -0.574 0.000 0.901 477 Q HN 0.296 nan 8.270 nan 0.000 0.422 478 V N 1.056 120.853 119.914 -0.196 0.000 2.287 478 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 478 V C 2.462 178.440 176.094 -0.194 0.000 1.053 478 V CA 2.040 64.308 62.300 -0.053 0.000 1.027 478 V CB -0.980 30.962 31.823 0.198 0.000 0.646 478 V HN 0.509 nan 8.190 nan 0.000 0.447 479 S N -0.486 115.073 115.700 -0.236 0.000 2.399 479 S HA -0.216 4.250 4.470 -0.005 0.000 0.231 479 S C 1.969 176.370 174.600 -0.331 0.000 1.022 479 S CA 1.767 59.711 58.200 -0.426 0.000 0.983 479 S CB -0.503 62.543 63.200 -0.257 0.000 0.803 479 S HN 0.517 nan 8.310 nan 0.000 0.480 480 M N 1.373 120.757 119.600 -0.361 0.000 2.099 480 M HA 0.026 4.503 4.480 -0.005 0.000 0.262 480 M C 2.633 178.882 176.300 -0.086 0.000 1.067 480 M CA 1.616 56.769 55.300 -0.246 0.000 1.124 480 M CB -1.083 31.273 32.600 -0.407 0.000 1.353 480 M HN 0.580 nan 8.290 nan 0.000 0.410 481 G N 0.085 108.836 108.800 -0.082 0.000 2.418 481 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 481 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 481 G C 1.440 176.320 174.900 -0.033 0.000 1.158 481 G CA 0.650 45.782 45.100 0.054 0.000 0.771 481 G HN 0.237 nan 8.290 nan 0.000 0.545 482 M N 0.510 119.915 119.600 -0.325 0.000 2.175 482 M HA 0.074 4.551 4.480 -0.005 0.000 0.264 482 M C 2.272 178.207 176.300 -0.608 0.000 1.063 482 M CA 1.027 55.900 55.300 -0.711 0.000 1.119 482 M CB -0.896 30.729 32.600 -1.626 0.000 1.377 482 M HN 0.320 nan 8.290 nan 0.000 0.415 483 K N -0.401 119.785 120.400 -0.356 0.000 2.063 483 K HA -0.241 4.076 4.320 -0.005 0.000 0.208 483 K C 2.146 178.765 176.600 0.032 0.000 1.048 483 K CA 1.534 57.794 56.287 -0.045 0.000 0.928 483 K CB -0.383 32.131 32.500 0.023 0.000 0.713 483 K HN 0.269 nan 8.250 nan 0.000 0.442 484 Y N 0.912 121.186 120.300 -0.043 0.000 2.224 484 Y HA -0.213 4.334 4.550 -0.005 0.000 0.289 484 Y C 1.822 177.743 175.900 0.034 0.000 1.146 484 Y CA 1.287 59.392 58.100 0.007 0.000 1.182 484 Y CB -0.162 38.305 38.460 0.012 0.000 0.983 484 Y HN 0.079 nan 8.280 nan 0.000 0.524 485 L N 0.734 121.943 121.223 -0.024 0.000 2.109 485 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 485 L C 2.483 179.367 176.870 0.024 0.000 1.086 485 L CA 2.034 56.871 54.840 -0.006 0.000 0.760 485 L CB -0.850 41.279 42.059 0.116 0.000 0.910 485 L HN 0.401 nan 8.230 nan 0.000 0.437 486 E N -0.359 119.859 120.200 0.031 0.000 2.031 486 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 486 E C 1.915 178.531 176.600 0.027 0.000 0.994 486 E CA 1.602 58.062 56.400 0.100 0.000 0.800 486 E CB -0.077 29.746 29.700 0.206 0.000 0.752 486 E HN 0.574 nan 8.360 nan 0.000 0.447 487 E N -0.100 120.084 120.200 -0.026 0.000 2.209 487 E HA -0.128 4.219 4.350 -0.005 0.000 0.196 487 E C 1.808 178.347 176.600 -0.101 0.000 0.993 487 E CA 1.224 57.591 56.400 -0.054 0.000 0.819 487 E CB 0.069 29.735 29.700 -0.057 0.000 0.745 487 E HN 0.127 nan 8.360 nan 0.000 0.477 488 S N 0.203 115.805 115.700 -0.163 0.000 2.575 488 S HA 0.048 4.515 4.470 -0.005 0.000 0.215 488 S C -0.006 174.543 174.600 -0.084 0.000 0.966 488 S CA -0.096 58.034 58.200 -0.117 0.000 0.911 488 S CB 0.035 63.130 63.200 -0.176 0.000 0.780 488 S HN 0.306 nan 8.310 nan 0.000 0.514 489 N N 0.384 119.038 118.700 -0.077 0.000 2.738 489 N HA -0.157 4.580 4.740 -0.005 0.000 0.249 489 N C -1.248 174.101 175.510 -0.267 0.000 1.047 489 N CA 0.450 53.420 53.050 -0.134 0.000 0.707 489 N CB -1.413 36.976 38.487 -0.163 0.000 0.937 489 N HN 0.351 nan 8.380 nan 0.000 0.545 490 F N -0.631 119.304 119.950 -0.025 0.000 2.480 490 F HA 0.619 5.143 4.527 -0.005 0.000 0.329 490 F C 0.562 176.400 175.800 0.063 0.000 1.091 490 F CA -0.954 57.047 58.000 0.003 0.000 0.972 490 F CB 1.387 40.382 39.000 -0.007 0.000 1.150 490 F HN -0.259 nan 8.300 nan 0.000 0.467 491 V N 3.347 123.413 119.914 0.253 0.000 2.459 491 V HA 0.145 4.262 4.120 -0.005 0.000 0.295 491 V C 0.842 177.060 176.094 0.206 0.000 1.029 491 V CA -0.503 61.928 62.300 0.219 0.000 0.874 491 V CB 1.279 33.199 31.823 0.162 0.000 0.985 491 V HN 0.862 nan 8.190 nan 0.000 0.438 492 H N 4.946 124.114 119.070 0.163 0.000 2.284 492 H HA 0.000 4.553 4.556 -0.005 0.000 0.304 492 H C 1.349 176.687 175.328 0.017 0.000 1.069 492 H CA 2.088 58.190 56.048 0.090 0.000 1.327 492 H CB 0.361 30.148 29.762 0.042 0.000 1.387 492 H HN 0.699 nan 8.280 nan 0.000 0.498 493 R N -0.595 120.030 120.500 0.208 0.000 3.922 493 R HA -0.172 4.165 4.340 -0.005 0.000 0.447 493 R C -0.484 175.962 176.300 0.243 0.000 1.035 493 R CA 1.085 57.250 56.100 0.109 0.000 1.289 493 R CB -1.458 28.693 30.300 -0.249 0.000 1.906 493 R HN 0.339 nan 8.270 nan 0.000 0.540 494 D N 0.062 120.683 120.400 0.368 0.000 2.914 494 D HA 0.124 4.761 4.640 -0.005 0.000 0.349 494 D C -1.105 175.337 176.300 0.237 0.000 1.540 494 D CA -0.398 53.752 54.000 0.250 0.000 0.778 494 D CB 0.385 41.209 40.800 0.041 0.000 1.213 494 D HN 0.042 nan 8.370 nan 0.000 0.451 495 L N 1.682 123.046 121.223 0.235 0.000 2.385 495 L HA 0.645 4.982 4.340 -0.005 0.000 0.281 495 L C -0.429 176.468 176.870 0.046 0.000 1.106 495 L CA 0.230 55.045 54.840 -0.042 0.000 0.856 495 L CB 0.232 42.325 42.059 0.057 0.000 1.186 495 L HN 0.164 nan 8.230 nan 0.000 0.453 496 A N 3.926 126.675 122.820 -0.117 0.000 2.594 496 A HA 0.760 5.077 4.320 -0.005 0.000 0.291 496 A C 0.595 178.153 177.584 -0.043 0.000 1.105 496 A CA -0.136 51.794 52.037 -0.178 0.000 0.694 496 A CB 0.878 19.366 19.000 -0.853 0.000 1.291 496 A HN 0.881 nan 8.150 nan 0.000 0.410 497 A N 0.366 123.239 122.820 0.088 0.000 2.019 497 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 497 A C 1.910 179.484 177.584 -0.016 0.000 1.164 497 A CA 1.820 53.883 52.037 0.044 0.000 0.644 497 A CB -0.611 18.444 19.000 0.092 0.000 0.805 497 A HN 0.982 nan 8.150 nan 0.000 0.449 498 R N -0.662 119.809 120.500 -0.048 0.000 2.193 498 R HA -0.034 4.303 4.340 -0.005 0.000 0.229 498 R C 0.304 176.552 176.300 -0.086 0.000 1.110 498 R CA 1.569 57.628 56.100 -0.067 0.000 0.988 498 R CB -0.402 29.838 30.300 -0.101 0.000 0.871 498 R HN 0.326 nan 8.270 nan 0.000 0.458 499 N N 0.489 119.122 118.700 -0.111 0.000 2.214 499 N HA 0.126 4.863 4.740 -0.005 0.000 0.214 499 N C -1.051 174.387 175.510 -0.119 0.000 1.132 499 N CA -0.007 52.973 53.050 -0.117 0.000 0.856 499 N CB 1.407 39.815 38.487 -0.131 0.000 1.020 499 N HN -0.035 nan 8.380 nan 0.000 0.509 500 V N 2.228 122.086 119.914 -0.094 0.000 2.350 500 V HA 0.365 4.482 4.120 -0.005 0.000 0.276 500 V C 0.124 176.164 176.094 -0.090 0.000 1.028 500 V CA -0.570 61.677 62.300 -0.087 0.000 0.860 500 V CB 1.430 33.211 31.823 -0.070 0.000 0.990 500 V HN 0.038 nan 8.190 nan 0.000 0.453 501 L N 5.932 127.094 121.223 -0.101 0.000 2.317 501 L HA 0.577 4.914 4.340 -0.005 0.000 0.281 501 L C -0.486 176.286 176.870 -0.163 0.000 1.024 501 L CA -0.594 54.177 54.840 -0.116 0.000 0.810 501 L CB 1.816 43.813 42.059 -0.102 0.000 1.240 501 L HN 0.421 nan 8.230 nan 0.000 0.427 502 L N 3.320 124.431 121.223 -0.187 0.000 2.264 502 L HA 0.247 4.584 4.340 -0.005 0.000 0.289 502 L C 0.997 177.735 176.870 -0.220 0.000 1.044 502 L CA -0.391 54.303 54.840 -0.243 0.000 0.807 502 L CB 1.743 43.576 42.059 -0.376 0.000 1.192 502 L HN 0.480 nan 8.230 nan 0.000 0.425 503 V N 1.265 121.021 119.914 -0.262 0.000 2.255 503 V HA -0.071 4.046 4.120 -0.005 0.000 0.243 503 V C 1.156 177.204 176.094 -0.077 0.000 1.038 503 V CA 1.843 64.015 62.300 -0.212 0.000 1.008 503 V CB -0.248 31.332 31.823 -0.405 0.000 0.645 503 V HN 0.942 nan 8.190 nan 0.000 0.449 504 T N -3.887 110.656 114.554 -0.017 0.000 2.888 504 T HA 0.286 4.633 4.350 -0.005 0.000 0.288 504 T C 0.431 175.102 174.700 -0.049 0.000 1.063 504 T CA -0.407 61.713 62.100 0.034 0.000 1.010 504 T CB 2.038 71.000 68.868 0.157 0.000 1.214 504 T HN 0.088 nan 8.240 nan 0.000 0.533 505 Q N -0.770 119.011 119.800 -0.031 0.000 2.439 505 Q HA -0.093 4.244 4.340 -0.005 0.000 0.211 505 Q C 0.505 176.360 176.000 -0.241 0.000 0.978 505 Q CA 1.097 56.800 55.803 -0.167 0.000 0.897 505 Q CB -0.080 28.662 28.738 0.008 0.000 0.956 505 Q HN 0.710 nan 8.270 nan 0.000 0.483 506 H N -1.641 117.450 119.070 0.036 0.000 2.510 506 H HA 0.133 4.686 4.556 -0.005 0.000 0.266 506 H C -1.282 174.136 175.328 0.149 0.000 1.146 506 H CA -0.088 56.000 56.048 0.066 0.000 0.993 506 H CB 0.399 30.203 29.762 0.071 0.000 1.727 506 H HN 0.189 nan 8.280 nan 0.000 0.590 507 Y N 0.847 121.167 120.300 0.033 0.000 2.323 507 Y HA 0.501 5.048 4.550 -0.005 0.000 0.322 507 Y C -1.693 174.206 175.900 -0.000 0.000 1.133 507 Y CA -0.945 57.186 58.100 0.051 0.000 1.093 507 Y CB 1.073 39.566 38.460 0.056 0.000 1.203 507 Y HN 0.127 nan 8.280 nan 0.000 0.427 508 A N 6.013 128.919 122.820 0.142 0.000 2.374 508 A HA 0.836 5.153 4.320 -0.005 0.000 0.317 508 A C -1.557 176.006 177.584 -0.036 0.000 1.094 508 A CA -0.890 51.113 52.037 -0.055 0.000 0.765 508 A CB 1.797 20.774 19.000 -0.039 0.000 1.268 508 A HN 0.734 nan 8.150 nan 0.000 0.438 509 K N 1.194 121.521 120.400 -0.120 0.000 2.422 509 K HA 0.557 4.874 4.320 -0.005 0.000 0.251 509 K C -1.236 175.341 176.600 -0.039 0.000 0.933 509 K CA -0.446 55.804 56.287 -0.062 0.000 0.798 509 K CB 2.330 34.738 32.500 -0.153 0.000 1.238 509 K HN 0.653 nan 8.250 nan 0.000 0.428 510 I N 2.126 122.701 120.570 0.010 0.000 2.529 510 I HA 0.060 4.227 4.170 -0.005 0.000 0.284 510 I C 0.609 176.732 176.117 0.010 0.000 1.082 510 I CA 0.417 61.697 61.300 -0.033 0.000 1.406 510 I CB 0.962 38.944 38.000 -0.030 0.000 1.405 510 I HN 0.696 nan 8.210 nan 0.000 0.548 511 S N 3.178 118.815 115.700 -0.105 0.000 2.806 511 S HA 0.508 4.975 4.470 -0.005 0.000 0.306 511 S C -0.633 173.817 174.600 -0.251 0.000 1.167 511 S CA -0.797 57.358 58.200 -0.076 0.000 0.847 511 S CB 1.759 64.936 63.200 -0.037 0.000 1.216 511 S HN 0.739 nan 8.310 nan 0.000 0.532 512 D N -0.299 120.006 120.400 -0.158 0.000 3.729 512 D HA -0.148 4.489 4.640 -0.005 0.000 0.242 512 D C -1.017 175.015 176.300 -0.447 0.000 1.091 512 D CA 0.348 54.237 54.000 -0.185 0.000 1.096 512 D CB -1.278 39.445 40.800 -0.129 0.000 0.901 512 D HN 0.528 nan 8.370 nan 0.000 0.416 513 F N 0.278 120.132 119.950 -0.160 0.000 2.730 513 F HA 0.339 4.863 4.527 -0.005 0.000 0.295 513 F C 2.181 177.844 175.800 -0.229 0.000 1.143 513 F CA 0.160 57.995 58.000 -0.275 0.000 1.367 513 F CB 0.670 39.542 39.000 -0.213 0.000 0.970 513 F HN 0.341 nan 8.300 nan 0.000 0.514 514 G N -0.013 108.722 108.800 -0.108 0.000 2.443 514 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.219 514 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.219 514 G C 1.395 176.231 174.900 -0.106 0.000 1.131 514 G CA 0.563 45.612 45.100 -0.084 0.000 0.775 514 G HN 0.411 nan 8.290 nan 0.000 0.547 515 L N 0.756 121.880 121.223 -0.165 0.000 2.693 515 L HA 0.240 4.577 4.340 -0.005 0.000 0.235 515 L C 0.874 177.590 176.870 -0.257 0.000 1.127 515 L CA -0.345 54.382 54.840 -0.188 0.000 0.914 515 L CB 0.308 42.265 42.059 -0.170 0.000 1.193 515 L HN -0.020 nan 8.230 nan 0.000 0.502 516 S N 0.860 116.433 115.700 -0.211 0.000 2.576 516 S HA 0.232 4.699 4.470 -0.005 0.000 0.272 516 S C 0.129 174.651 174.600 -0.131 0.000 1.352 516 S CA 0.061 58.183 58.200 -0.131 0.000 1.021 516 S CB 0.562 63.800 63.200 0.063 0.000 0.887 516 S HN 0.087 nan 8.310 nan 0.000 0.542 517 K N 1.034 121.381 120.400 -0.087 0.000 2.468 517 K HA 0.497 4.814 4.320 -0.005 0.000 0.252 517 K C -0.913 175.702 176.600 0.025 0.000 0.932 517 K CA -0.615 55.589 56.287 -0.138 0.000 0.794 517 K CB 1.984 34.199 32.500 -0.475 0.000 1.241 517 K HN 0.600 nan 8.250 nan 0.000 0.428 518 A N 4.319 127.119 122.820 -0.034 0.000 2.347 518 A HA 0.379 4.696 4.320 -0.005 0.000 0.287 518 A C 0.179 177.618 177.584 -0.241 0.000 1.199 518 A CA -0.422 51.386 52.037 -0.380 0.000 0.851 518 A CB -0.220 18.557 19.000 -0.372 0.000 1.118 518 A HN 0.645 nan 8.150 nan 0.000 0.525 519 L N 3.015 124.087 121.223 -0.252 0.000 2.397 519 L HA 0.237 4.574 4.340 -0.005 0.000 0.271 519 L C 0.934 177.713 176.870 -0.152 0.000 1.148 519 L CA -0.347 54.417 54.840 -0.127 0.000 0.825 519 L CB 0.459 42.468 42.059 -0.083 0.000 1.117 519 L HN 0.771 nan 8.230 nan 0.000 0.456 520 R N 1.491 121.929 120.500 -0.103 0.000 2.784 520 R HA 0.068 4.405 4.340 -0.005 0.000 0.266 520 R C 1.125 177.364 176.300 -0.101 0.000 1.044 520 R CA 0.259 56.299 56.100 -0.099 0.000 1.151 520 R CB 0.254 30.503 30.300 -0.085 0.000 1.037 520 R HN 0.810 nan 8.270 nan 0.000 0.478 521 A N 1.717 124.485 122.820 -0.087 0.000 2.125 521 A HA -0.180 4.137 4.320 -0.005 0.000 0.219 521 A C 1.199 178.746 177.584 -0.061 0.000 1.156 521 A CA 1.767 53.759 52.037 -0.075 0.000 0.671 521 A CB -0.359 18.604 19.000 -0.062 0.000 0.794 521 A HN 0.875 nan 8.150 nan 0.000 0.459 522 D N -1.185 119.176 120.400 -0.065 0.000 2.355 522 D HA 0.052 4.689 4.640 -0.005 0.000 0.206 522 D C 0.335 176.595 176.300 -0.067 0.000 1.010 522 D CA 0.251 54.217 54.000 -0.057 0.000 0.875 522 D CB -0.104 40.664 40.800 -0.052 0.000 0.966 522 D HN 0.256 nan 8.370 nan 0.000 0.512 523 E N 0.700 120.840 120.200 -0.099 0.000 2.221 523 E HA 0.192 4.539 4.350 -0.005 0.000 0.268 523 E C 0.413 176.958 176.600 -0.092 0.000 0.933 523 E CA -0.393 55.922 56.400 -0.141 0.000 0.809 523 E CB 1.600 31.121 29.700 -0.298 0.000 1.190 523 E HN 0.182 nan 8.360 nan 0.000 0.406 524 N N 1.309 119.993 118.700 -0.026 0.000 2.230 524 N HA -0.041 4.696 4.740 -0.005 0.000 0.202 524 N C -0.212 175.396 175.510 0.165 0.000 1.119 524 N CA 0.001 53.090 53.050 0.064 0.000 0.851 524 N CB 0.108 38.651 38.487 0.094 0.000 0.990 524 N HN 0.409 nan 8.380 nan 0.000 0.497 525 Y N -2.002 118.327 120.300 0.049 0.000 2.588 525 Y HA 0.602 5.150 4.550 -0.004 0.000 0.343 525 Y C -1.620 174.365 175.900 0.141 0.000 1.065 525 Y CA -2.023 56.132 58.100 0.091 0.000 1.038 525 Y CB 0.630 39.120 38.460 0.050 0.000 1.297 525 Y HN -0.068 nan 8.280 nan 0.000 0.467 526 Y N 2.698 123.126 120.300 0.214 0.000 2.341 526 Y HA 0.604 5.151 4.550 -0.005 0.000 0.337 526 Y C -0.968 175.146 175.900 0.356 0.000 1.014 526 Y CA -1.070 57.120 58.100 0.149 0.000 1.111 526 Y CB 1.477 39.993 38.460 0.093 0.000 1.194 526 Y HN 0.775 nan 8.280 nan 0.000 0.462 527 K N 5.275 125.370 120.400 -0.508 0.000 2.339 527 K HA 0.727 5.044 4.320 -0.005 0.000 0.264 527 K C -0.653 175.635 176.600 -0.520 0.000 0.986 527 K CA -0.352 55.812 56.287 -0.204 0.000 0.866 527 K CB 1.007 33.540 32.500 0.056 0.000 1.103 527 K HN 0.816 nan 8.250 nan 0.000 0.441 534 W N 2.260 123.590 121.300 0.051 0.000 2.761 534 W HA 0.384 5.041 4.660 -0.006 0.000 0.340 534 W C -2.221 174.200 176.519 -0.162 0.000 1.072 534 W CA -2.439 54.898 57.345 -0.013 0.000 1.215 534 W CB 1.067 30.633 29.460 0.176 0.000 1.420 534 W HN 0.431 nan 8.180 nan 0.000 0.519 535 P HA 0.030 nan 4.420 nan 0.000 0.231 535 P C 1.028 178.275 177.300 -0.088 0.000 1.756 535 P CA 0.177 63.237 63.100 -0.066 0.000 0.990 535 P CB -0.211 31.376 31.700 -0.189 0.000 1.973 536 V N 1.889 121.813 119.914 0.017 0.000 2.363 536 V HA -0.292 3.825 4.120 -0.005 0.000 0.254 536 V C 2.312 178.443 176.094 0.061 0.000 1.074 536 V CA 1.978 64.322 62.300 0.073 0.000 1.069 536 V CB -0.844 31.036 31.823 0.095 0.000 0.659 536 V HN 0.408 nan 8.190 nan 0.000 0.455 537 K N -1.673 118.771 120.400 0.072 0.000 2.439 537 K HA -0.117 4.199 4.320 -0.005 0.000 0.197 537 K C 1.643 178.157 176.600 -0.143 0.000 1.041 537 K CA 0.946 57.138 56.287 -0.159 0.000 0.970 537 K CB -0.069 32.234 32.500 -0.328 0.000 0.773 537 K HN 0.597 nan 8.250 nan 0.000 0.479 538 W N -0.328 121.075 121.300 0.171 0.000 3.103 538 W HA 0.139 4.797 4.660 -0.004 0.000 0.325 538 W C 0.116 176.937 176.519 0.502 0.000 1.170 538 W CA -0.339 57.202 57.345 0.328 0.000 1.712 538 W CB 0.349 29.950 29.460 0.235 0.000 1.068 538 W HN -0.059 nan 8.180 nan 0.000 0.592 539 Y N 1.094 121.561 120.300 0.278 0.000 2.316 539 Y HA 0.406 4.953 4.550 -0.005 0.000 0.331 539 Y C 0.924 176.551 175.900 -0.455 0.000 1.083 539 Y CA -0.975 57.135 58.100 0.018 0.000 1.206 539 Y CB 0.993 39.474 38.460 0.035 0.000 1.195 539 Y HN -0.322 nan 8.280 nan 0.000 0.497 540 A N 5.710 128.174 122.820 -0.594 0.000 2.406 540 A HA 0.157 4.474 4.320 -0.005 0.000 0.243 540 A C -1.787 175.216 177.584 -0.969 0.000 1.082 540 A CA -1.271 49.993 52.037 -1.289 0.000 0.786 540 A CB 0.036 18.585 19.000 -0.751 0.000 1.029 540 A HN 0.575 nan 8.150 nan 0.000 0.495 541 P HA -0.187 nan 4.420 nan 0.000 0.215 541 P C 1.326 178.265 177.300 -0.601 0.000 1.153 541 P CA 1.563 64.169 63.100 -0.822 0.000 0.853 541 P CB 0.047 31.019 31.700 -1.213 0.000 0.788 542 E N -0.354 119.520 120.200 -0.543 0.000 2.265 542 E HA -0.163 4.184 4.350 -0.005 0.000 0.196 542 E C 1.489 177.815 176.600 -0.457 0.000 0.996 542 E CA 1.274 57.481 56.400 -0.322 0.000 0.832 542 E CB -1.460 28.085 29.700 -0.259 0.000 0.756 542 E HN 0.241 nan 8.360 nan 0.000 0.491 543 C N 1.032 119.928 119.300 -0.673 0.000 2.466 543 C HA 0.023 4.480 4.460 -0.005 0.000 0.278 543 C C 2.710 177.370 174.990 -0.550 0.000 1.288 543 C CA 0.039 58.472 59.018 -0.974 0.000 1.722 543 C CB -0.675 26.248 27.740 -1.362 0.000 2.017 543 C HN 0.377 nan 8.230 nan 0.000 0.488 544 I N 2.112 122.446 120.570 -0.393 0.000 2.233 544 I HA -0.092 4.075 4.170 -0.005 0.000 0.243 544 I C 2.086 177.896 176.117 -0.511 0.000 1.093 544 I CA 1.582 62.737 61.300 -0.241 0.000 1.380 544 I CB -1.450 36.442 38.000 -0.179 0.000 1.067 544 I HN 0.402 nan 8.210 nan 0.000 0.413 545 N N 0.305 118.628 118.700 -0.628 0.000 2.173 545 N HA -0.133 4.604 4.740 -0.005 0.000 0.184 545 N C 1.589 176.462 175.510 -1.060 0.000 1.025 545 N CA 1.446 53.965 53.050 -0.886 0.000 0.852 545 N CB -0.221 37.581 38.487 -1.142 0.000 0.998 545 N HN 0.448 nan 8.380 nan 0.000 0.427 546 Y N -1.810 118.182 120.300 -0.513 0.000 2.453 546 Y HA 0.199 4.745 4.550 -0.007 0.000 0.247 546 Y C -0.326 175.489 175.900 -0.142 0.000 1.124 546 Y CA -0.596 57.316 58.100 -0.313 0.000 1.243 546 Y CB 0.217 38.542 38.460 -0.224 0.000 1.213 546 Y HN -0.130 nan 8.280 nan 0.000 0.523 547 Y N -0.402 119.895 120.300 -0.004 0.000 4.032 547 Y HA -0.281 4.266 4.550 -0.004 0.000 0.230 547 Y C -0.331 175.551 175.900 -0.030 0.000 1.202 547 Y CA -0.343 57.792 58.100 0.059 0.000 1.878 547 Y CB -2.491 36.162 38.460 0.321 0.000 1.586 547 Y HN 0.083 nan 8.280 nan 0.000 0.673 548 K N 0.454 120.732 120.400 -0.203 0.000 2.235 548 K HA 0.684 5.001 4.320 -0.005 0.000 0.266 548 K C -0.820 175.587 176.600 -0.322 0.000 0.980 548 K CA -0.638 55.589 56.287 -0.100 0.000 0.849 548 K CB 1.173 33.484 32.500 -0.316 0.000 1.098 548 K HN 0.039 nan 8.250 nan 0.000 0.445 549 F N 1.510 121.527 119.950 0.111 0.000 2.460 549 F HA 0.271 4.796 4.527 -0.003 0.000 0.341 549 F C 0.453 176.338 175.800 0.143 0.000 1.130 549 F CA -0.578 57.453 58.000 0.052 0.000 0.962 549 F CB 1.796 40.824 39.000 0.047 0.000 1.171 549 F HN 0.532 nan 8.300 nan 0.000 0.436 550 S N 0.449 116.284 115.700 0.224 0.000 2.810 550 S HA 0.434 4.901 4.470 -0.005 0.000 0.315 550 S C 0.672 175.395 174.600 0.204 0.000 1.138 550 S CA -0.612 57.714 58.200 0.212 0.000 0.889 550 S CB 1.464 64.760 63.200 0.160 0.000 1.236 550 S HN 0.321 nan 8.310 nan 0.000 0.548 551 S N 0.872 116.692 115.700 0.200 0.000 2.419 551 S HA -0.055 4.412 4.470 -0.005 0.000 0.233 551 S C 1.728 176.424 174.600 0.159 0.000 1.016 551 S CA 0.914 59.268 58.200 0.257 0.000 0.974 551 S CB -0.382 62.977 63.200 0.265 0.000 0.786 551 S HN 0.533 nan 8.310 nan 0.000 0.492 552 K N 1.733 122.182 120.400 0.081 0.000 2.057 552 K HA -0.018 4.299 4.320 -0.005 0.000 0.207 552 K C 2.488 179.136 176.600 0.079 0.000 1.049 552 K CA 1.548 57.849 56.287 0.023 0.000 0.931 552 K CB -1.029 31.481 32.500 0.016 0.000 0.714 552 K HN 0.560 nan 8.250 nan 0.000 0.440 553 S N 1.438 117.188 115.700 0.084 0.000 2.402 553 S HA -0.134 4.333 4.470 -0.005 0.000 0.229 553 S C 1.545 176.299 174.600 0.256 0.000 1.021 553 S CA 1.177 59.430 58.200 0.089 0.000 0.974 553 S CB -0.253 62.889 63.200 -0.096 0.000 0.800 553 S HN 0.132 nan 8.310 nan 0.000 0.484 554 D N 1.575 122.157 120.400 0.304 0.000 2.149 554 D HA -0.038 4.599 4.640 -0.005 0.000 0.198 554 D C 2.018 178.602 176.300 0.473 0.000 0.990 554 D CA 0.851 55.123 54.000 0.453 0.000 0.839 554 D CB -0.495 40.647 40.800 0.570 0.000 0.948 554 D HN 0.321 nan 8.370 nan 0.000 0.460 555 V N 0.706 120.694 119.914 0.125 0.000 2.427 555 V HA -0.183 3.934 4.120 -0.005 0.000 0.248 555 V C 2.107 178.346 176.094 0.242 0.000 1.051 555 V CA 1.120 63.321 62.300 -0.165 0.000 1.048 555 V CB -0.365 31.158 31.823 -0.500 0.000 0.666 555 V HN 0.403 nan 8.190 nan 0.000 0.456 556 W N 0.671 122.067 121.300 0.160 0.000 2.355 556 W HA -0.184 4.471 4.660 -0.007 0.000 0.309 556 W C 2.545 179.326 176.519 0.436 0.000 1.206 556 W CA 1.947 59.471 57.345 0.298 0.000 1.284 556 W CB -0.607 28.986 29.460 0.222 0.000 1.145 556 W HN 0.283 nan 8.180 nan 0.000 0.502 557 S N 0.723 116.889 115.700 0.777 0.000 2.365 557 S HA -0.256 4.211 4.470 -0.005 0.000 0.225 557 S C 1.648 176.618 174.600 0.617 0.000 1.039 557 S CA 1.800 60.439 58.200 0.732 0.000 1.033 557 S CB -1.062 62.535 63.200 0.661 0.000 0.887 557 S HN 0.304 nan 8.310 nan 0.000 0.447 558 F N 2.236 122.429 119.950 0.405 0.000 2.154 558 F HA -0.129 4.394 4.527 -0.006 0.000 0.301 558 F C 2.188 178.124 175.800 0.225 0.000 1.087 558 F CA 1.413 59.605 58.000 0.320 0.000 1.274 558 F CB -0.990 38.236 39.000 0.378 0.000 1.009 558 F HN 0.234 nan 8.300 nan 0.000 0.485 559 G N -0.336 108.555 108.800 0.151 0.000 2.421 559 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.216 559 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.216 559 G C 1.709 176.738 174.900 0.216 0.000 1.171 559 G CA 1.218 46.212 45.100 -0.177 0.000 0.775 559 G HN 0.337 nan 8.290 nan 0.000 0.543 560 V N 0.811 121.063 119.914 0.562 0.000 2.490 560 V HA -0.087 4.030 4.120 -0.005 0.000 0.250 560 V C 2.623 178.955 176.094 0.397 0.000 1.061 560 V CA 1.388 63.957 62.300 0.449 0.000 1.064 560 V CB -0.409 31.511 31.823 0.162 0.000 0.670 560 V HN 0.381 nan 8.190 nan 0.000 0.461 561 L N -0.819 120.599 121.223 0.326 0.000 2.005 561 L HA -0.183 4.154 4.340 -0.005 0.000 0.207 561 L C 2.519 179.403 176.870 0.024 0.000 1.072 561 L CA 1.817 56.776 54.840 0.199 0.000 0.744 561 L CB -0.160 41.957 42.059 0.097 0.000 0.895 561 L HN 0.223 nan 8.230 nan 0.000 0.433 562 M N -1.668 117.832 119.600 -0.167 0.000 2.106 562 M HA -0.306 4.171 4.480 -0.005 0.000 0.259 562 M C 2.097 178.496 176.300 0.165 0.000 1.068 562 M CA 2.307 57.538 55.300 -0.115 0.000 1.100 562 M CB -0.654 31.817 32.600 -0.216 0.000 1.351 562 M HN 0.501 nan 8.290 nan 0.000 0.404 563 W N 1.591 122.939 121.300 0.079 0.000 2.355 563 W HA -0.189 4.468 4.660 -0.004 0.000 0.309 563 W C 2.088 178.668 176.519 0.102 0.000 1.206 563 W CA 1.788 59.228 57.345 0.158 0.000 1.284 563 W CB -0.187 29.425 29.460 0.253 0.000 1.145 563 W HN 0.196 nan 8.180 nan 0.000 0.502 564 E N -0.083 120.309 120.200 0.321 0.000 2.070 564 E HA -0.292 4.055 4.350 -0.005 0.000 0.197 564 E C 2.279 178.807 176.600 -0.120 0.000 1.004 564 E CA 1.584 58.070 56.400 0.142 0.000 0.805 564 E CB -0.598 29.266 29.700 0.273 0.000 0.744 564 E HN 0.348 nan 8.360 nan 0.000 0.451 565 A N 0.745 123.459 122.820 -0.176 0.000 1.851 565 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 565 A C 1.871 179.083 177.584 -0.620 0.000 1.195 565 A CA 1.415 53.204 52.037 -0.414 0.000 0.622 565 A CB -0.877 17.803 19.000 -0.534 0.000 0.831 565 A HN 0.221 nan 8.150 nan 0.000 0.444 566 F N 0.584 120.297 119.950 -0.395 0.000 2.604 566 F HA 0.012 4.536 4.527 -0.005 0.000 0.298 566 F C 2.151 177.705 175.800 -0.410 0.000 1.131 566 F CA 1.090 58.837 58.000 -0.423 0.000 1.457 566 F CB -0.010 38.825 39.000 -0.275 0.000 1.095 566 F HN 0.071 nan 8.300 nan 0.000 0.574 567 S N -1.610 113.863 115.700 -0.380 0.000 2.631 567 S HA 0.010 4.477 4.470 -0.005 0.000 0.217 567 S C -0.300 174.250 174.600 -0.084 0.000 0.958 567 S CA -0.227 57.745 58.200 -0.379 0.000 0.920 567 S CB -0.824 61.833 63.200 -0.906 0.000 0.776 567 S HN 0.436 nan 8.310 nan 0.000 0.517 568 Y N 0.612 120.798 120.300 -0.189 0.000 3.168 568 Y HA -0.263 4.284 4.550 -0.005 0.000 0.207 568 Y C 1.247 177.089 175.900 -0.097 0.000 1.280 568 Y CA 0.565 58.583 58.100 -0.137 0.000 1.235 568 Y CB -2.014 36.372 38.460 -0.124 0.000 1.370 568 Y HN 0.421 nan 8.280 nan 0.000 0.537 569 G N -0.655 108.133 108.800 -0.021 0.000 2.141 569 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.231 569 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.231 569 G C 0.069 175.014 174.900 0.075 0.000 0.984 569 G CA 0.010 45.131 45.100 0.035 0.000 0.660 569 G HN 0.524 nan 8.290 nan 0.000 0.525 570 Q N 0.415 120.243 119.800 0.046 0.000 2.352 570 Q HA 0.418 4.755 4.340 -0.005 0.000 0.260 570 Q C 0.407 176.568 176.000 0.269 0.000 0.976 570 Q CA 0.081 55.953 55.803 0.114 0.000 0.881 570 Q CB 0.681 29.450 28.738 0.052 0.000 1.235 570 Q HN 0.441 nan 8.270 nan 0.000 0.419 571 K N 3.273 123.831 120.400 0.263 0.000 2.448 571 K HA 0.127 4.444 4.320 -0.005 0.000 0.278 571 K C -2.177 174.579 176.600 0.260 0.000 1.009 571 K CA -1.069 55.380 56.287 0.270 0.000 0.995 571 K CB -0.130 32.487 32.500 0.194 0.000 0.917 571 K HN 0.364 nan 8.250 nan 0.000 0.481 572 P HA 0.010 nan 4.420 nan 0.000 0.276 572 P C -0.920 176.154 177.300 -0.376 0.000 1.244 572 P CA -0.328 62.467 63.100 -0.509 0.000 0.801 572 P CB 0.240 31.495 31.700 -0.743 0.000 1.006 573 Y N -2.253 117.782 120.300 -0.442 0.000 3.001 573 Y HA -0.250 4.296 4.550 -0.006 0.000 0.199 573 Y C 1.143 176.956 175.900 -0.145 0.000 1.320 573 Y CA 0.203 58.129 58.100 -0.290 0.000 0.974 573 Y CB -1.795 36.486 38.460 -0.298 0.000 1.291 573 Y HN 0.368 nan 8.280 nan 0.000 0.465 574 R N 1.185 121.683 120.500 -0.003 0.000 2.522 574 R HA 0.288 4.625 4.340 -0.005 0.000 0.284 574 R C 1.484 177.810 176.300 0.043 0.000 1.032 574 R CA 1.208 57.334 56.100 0.044 0.000 1.049 574 R CB 0.103 30.442 30.300 0.065 0.000 0.956 574 R HN 0.830 nan 8.270 nan 0.000 0.422 575 G N 3.487 112.314 108.800 0.046 0.000 2.284 575 G HA2 -0.336 3.620 3.960 -0.005 0.000 0.261 575 G HA3 -0.336 3.620 3.960 -0.005 0.000 0.261 575 G C 0.215 175.131 174.900 0.026 0.000 0.997 575 G CA 0.531 45.652 45.100 0.035 0.000 0.621 575 G HN 0.540 nan 8.290 nan 0.000 0.534 576 M N 1.417 121.033 119.600 0.026 0.000 2.250 576 M HA 0.401 4.878 4.480 -0.005 0.000 0.344 576 M C 0.879 177.175 176.300 -0.006 0.000 1.150 576 M CA -0.207 55.096 55.300 0.005 0.000 1.147 576 M CB 0.985 33.585 32.600 -0.000 0.000 1.498 576 M HN 0.365 nan 8.290 nan 0.000 0.461 577 K N 1.119 121.507 120.400 -0.020 0.000 2.087 577 K HA 0.476 4.793 4.320 -0.005 0.000 0.255 577 K C 0.877 177.444 176.600 -0.055 0.000 0.988 577 K CA -0.482 55.791 56.287 -0.022 0.000 0.915 577 K CB 0.877 33.368 32.500 -0.014 0.000 1.043 577 K HN 0.756 nan 8.250 nan 0.000 0.457 578 G N 0.922 109.694 108.800 -0.045 0.000 2.505 578 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.220 578 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.220 578 G C 1.545 176.392 174.900 -0.089 0.000 1.145 578 G CA 1.403 46.462 45.100 -0.067 0.000 0.761 578 G HN 0.799 nan 8.290 nan 0.000 0.571 579 S N 0.317 115.979 115.700 -0.063 0.000 2.423 579 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 579 S C 1.944 176.497 174.600 -0.078 0.000 1.014 579 S CA 1.609 59.770 58.200 -0.065 0.000 0.965 579 S CB -0.205 62.968 63.200 -0.046 0.000 0.785 579 S HN 0.602 nan 8.310 nan 0.000 0.495 580 E N 0.688 120.839 120.200 -0.081 0.000 2.230 580 E HA 0.030 4.377 4.350 -0.005 0.000 0.192 580 E C 1.958 178.480 176.600 -0.129 0.000 0.987 580 E CA 0.745 57.096 56.400 -0.082 0.000 0.841 580 E CB -0.120 29.545 29.700 -0.058 0.000 0.783 580 E HN 0.420 nan 8.360 nan 0.000 0.481 581 V N 0.915 120.705 119.914 -0.207 0.000 2.358 581 V HA -0.226 3.891 4.120 -0.005 0.000 0.246 581 V C 2.251 178.172 176.094 -0.290 0.000 1.047 581 V CA 1.986 64.054 62.300 -0.387 0.000 1.035 581 V CB -0.702 30.733 31.823 -0.646 0.000 0.658 581 V HN 0.292 nan 8.190 nan 0.000 0.452 582 T N 0.697 115.129 114.554 -0.203 0.000 2.684 582 T HA -0.223 4.124 4.350 -0.005 0.000 0.267 582 T C 2.067 176.717 174.700 -0.084 0.000 1.036 582 T CA 1.943 63.960 62.100 -0.138 0.000 1.148 582 T CB -0.451 68.347 68.868 -0.118 0.000 0.863 582 T HN 0.578 nan 8.240 nan 0.000 0.436 583 A N 1.268 124.041 122.820 -0.079 0.000 1.898 583 A HA -0.011 4.306 4.320 -0.005 0.000 0.216 583 A C 2.318 179.876 177.584 -0.043 0.000 1.181 583 A CA 1.772 53.777 52.037 -0.054 0.000 0.620 583 A CB -0.739 18.231 19.000 -0.050 0.000 0.819 583 A HN 0.541 nan 8.150 nan 0.000 0.442 584 M N -0.337 119.230 119.600 -0.055 0.000 2.082 584 M HA -0.170 4.307 4.480 -0.005 0.000 0.258 584 M C 1.880 178.176 176.300 -0.006 0.000 1.069 584 M CA 1.883 57.162 55.300 -0.034 0.000 1.102 584 M CB -0.332 32.242 32.600 -0.044 0.000 1.336 584 M HN 0.413 nan 8.290 nan 0.000 0.404 585 L N -0.198 121.024 121.223 -0.001 0.000 2.083 585 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 585 L C 2.227 179.174 176.870 0.128 0.000 1.083 585 L CA 1.371 56.270 54.840 0.099 0.000 0.752 585 L CB -0.786 41.348 42.059 0.125 0.000 0.899 585 L HN 0.380 nan 8.230 nan 0.000 0.433 586 E N 0.223 120.460 120.200 0.062 0.000 2.338 586 E HA -0.184 4.162 4.350 -0.005 0.000 0.197 586 E C 1.694 178.250 176.600 -0.073 0.000 1.007 586 E CA 0.657 57.040 56.400 -0.029 0.000 0.849 586 E CB 0.094 29.775 29.700 -0.031 0.000 0.774 586 E HN 0.406 nan 8.360 nan 0.000 0.506 587 K N -0.568 119.814 120.400 -0.031 0.000 2.487 587 K HA 0.042 4.359 4.320 -0.005 0.000 0.192 587 K C 0.995 177.585 176.600 -0.018 0.000 1.027 587 K CA 0.477 56.746 56.287 -0.030 0.000 1.054 587 K CB 0.566 33.055 32.500 -0.017 0.000 0.824 587 K HN 0.193 nan 8.250 nan 0.000 0.510 588 G N 1.506 110.307 108.800 0.001 0.000 2.143 588 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.248 588 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.248 588 G C -0.466 174.463 174.900 0.049 0.000 0.991 588 G CA -0.051 45.068 45.100 0.031 0.000 0.689 588 G HN 0.368 nan 8.290 nan 0.000 0.522 589 E N 0.178 120.404 120.200 0.043 0.000 2.266 589 E HA 0.646 4.993 4.350 -0.005 0.000 0.277 589 E C 0.496 177.115 176.600 0.032 0.000 1.018 589 E CA -0.673 55.749 56.400 0.037 0.000 0.840 589 E CB 0.833 30.546 29.700 0.022 0.000 1.082 589 E HN 0.179 nan 8.360 nan 0.000 0.395 590 R N 1.930 122.444 120.500 0.022 0.000 2.888 590 R HA 0.419 4.756 4.340 -0.005 0.000 0.266 590 R C -0.158 176.089 176.300 -0.089 0.000 1.020 590 R CA -1.024 55.037 56.100 -0.065 0.000 0.963 590 R CB 1.005 31.351 30.300 0.076 0.000 1.197 590 R HN 0.558 nan 8.270 nan 0.000 0.481 591 M N 0.847 120.232 119.600 -0.359 0.000 2.250 591 M HA 0.083 4.560 4.480 -0.005 0.000 0.337 591 M C 1.138 177.513 176.300 0.125 0.000 1.161 591 M CA 0.618 55.705 55.300 -0.356 0.000 1.088 591 M CB 0.328 32.293 32.600 -1.059 0.000 1.639 591 M HN 0.665 nan 8.290 nan 0.000 0.447 592 G N 1.281 110.172 108.800 0.151 0.000 2.503 592 G HA2 0.207 4.164 3.960 -0.005 0.000 0.257 592 G HA3 0.207 4.164 3.960 -0.005 0.000 0.257 592 G C -0.618 174.395 174.900 0.188 0.000 1.214 592 G CA -0.681 44.544 45.100 0.208 0.000 0.839 592 G HN 0.923 nan 8.290 nan 0.000 0.559 593 C N 2.878 121.946 119.300 -0.388 0.000 2.590 593 C HA 0.269 4.726 4.460 -0.005 0.000 0.411 593 C C -1.446 173.381 174.990 -0.270 0.000 1.420 593 C CA -1.471 57.045 59.018 -0.836 0.000 1.643 593 C CB -0.611 26.407 27.740 -1.204 0.000 2.528 593 C HN 0.552 nan 8.230 nan 0.000 0.606 594 P HA 0.249 nan 4.420 nan 0.000 0.269 594 P C -0.622 176.590 177.300 -0.147 0.000 1.209 594 P CA 0.194 63.164 63.100 -0.216 0.000 0.776 594 P CB 0.419 31.893 31.700 -0.378 0.000 0.876 595 A N 2.669 125.437 122.820 -0.088 0.000 2.553 595 A HA 0.380 4.697 4.320 -0.005 0.000 0.258 595 A C 1.553 179.130 177.584 -0.011 0.000 1.069 595 A CA 0.850 52.857 52.037 -0.050 0.000 0.767 595 A CB -1.574 17.405 19.000 -0.035 0.000 0.997 595 A HN 0.912 nan 8.150 nan 0.000 0.512 596 G N 0.846 109.634 108.800 -0.019 0.000 2.195 596 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.246 596 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.246 596 G C 0.712 175.616 174.900 0.007 0.000 0.984 596 G CA 0.219 45.332 45.100 0.022 0.000 0.633 596 G HN 1.706 nan 8.290 nan 0.000 0.525 597 C N 3.402 122.657 119.300 -0.076 0.000 2.633 597 C HA 0.527 4.983 4.460 -0.005 0.000 0.415 597 C C -1.174 173.677 174.990 -0.232 0.000 1.393 597 C CA -1.261 57.618 59.018 -0.232 0.000 1.700 597 C CB -0.143 27.392 27.740 -0.342 0.000 2.541 597 C HN 0.404 nan 8.230 nan 0.000 0.603 598 P HA 0.110 nan 4.420 nan 0.000 0.262 598 P C 0.592 177.777 177.300 -0.193 0.000 1.199 598 P CA 0.248 63.261 63.100 -0.145 0.000 0.763 598 P CB 0.396 32.071 31.700 -0.041 0.000 0.790 599 R N 4.402 124.840 120.500 -0.104 0.000 2.140 599 R HA -0.254 4.083 4.340 -0.005 0.000 0.250 599 R C 1.248 177.479 176.300 -0.114 0.000 1.150 599 R CA 2.111 58.173 56.100 -0.064 0.000 0.966 599 R CB -0.860 29.423 30.300 -0.028 0.000 0.869 599 R HN 0.422 nan 8.270 nan 0.000 0.445 600 E N -0.786 119.284 120.200 -0.216 0.000 2.268 600 E HA -0.106 4.241 4.350 -0.005 0.000 0.195 600 E C 1.681 178.013 176.600 -0.446 0.000 0.995 600 E CA 1.221 57.399 56.400 -0.369 0.000 0.836 600 E CB -0.045 29.293 29.700 -0.603 0.000 0.763 600 E HN 0.316 nan 8.360 nan 0.000 0.491 601 M N -1.044 118.300 119.600 -0.428 0.000 2.435 601 M HA 0.004 4.480 4.480 -0.005 0.000 0.265 601 M C 1.704 177.829 176.300 -0.291 0.000 1.104 601 M CA 0.877 55.941 55.300 -0.393 0.000 1.140 601 M CB -0.405 31.854 32.600 -0.568 0.000 1.372 601 M HN 0.176 nan 8.290 nan 0.000 0.456 602 Y N 2.065 122.144 120.300 -0.368 0.000 2.314 602 Y HA -0.168 4.379 4.550 -0.005 0.000 0.293 602 Y C 1.647 177.391 175.900 -0.260 0.000 1.129 602 Y CA 1.431 59.363 58.100 -0.279 0.000 1.201 602 Y CB -0.240 38.107 38.460 -0.188 0.000 0.999 602 Y HN 0.230 nan 8.280 nan 0.000 0.541 603 D N 0.095 120.337 120.400 -0.263 0.000 2.123 603 D HA -0.196 4.441 4.640 -0.005 0.000 0.196 603 D C 2.161 178.256 176.300 -0.342 0.000 0.992 603 D CA 1.363 55.183 54.000 -0.300 0.000 0.833 603 D CB -0.605 40.081 40.800 -0.189 0.000 0.954 603 D HN 0.365 nan 8.370 nan 0.000 0.455 604 L N 0.280 121.318 121.223 -0.308 0.000 2.046 604 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 604 L C 2.200 178.815 176.870 -0.425 0.000 1.077 604 L CA 1.469 56.143 54.840 -0.277 0.000 0.747 604 L CB -0.471 41.481 42.059 -0.178 0.000 0.896 604 L HN 0.013 nan 8.230 nan 0.000 0.432 605 M N -0.839 118.408 119.600 -0.589 0.000 2.082 605 M HA -0.257 4.220 4.480 -0.005 0.000 0.258 605 M C 1.985 177.422 176.300 -1.438 0.000 1.069 605 M CA 1.836 56.490 55.300 -1.076 0.000 1.102 605 M CB -0.659 31.295 32.600 -1.076 0.000 1.336 605 M HN 0.347 nan 8.290 nan 0.000 0.404 606 N N 0.520 118.648 118.700 -0.954 0.000 2.188 606 N HA -0.111 4.626 4.740 -0.005 0.000 0.184 606 N C 1.665 176.961 175.510 -0.357 0.000 1.018 606 N CA 1.106 53.817 53.050 -0.566 0.000 0.858 606 N CB -0.254 37.974 38.487 -0.432 0.000 0.989 606 N HN 0.209 nan 8.380 nan 0.000 0.426 607 L N 1.149 122.170 121.223 -0.338 0.000 2.056 607 L HA -0.081 4.256 4.340 -0.005 0.000 0.207 607 L C 2.282 179.035 176.870 -0.196 0.000 1.078 607 L CA 1.356 56.074 54.840 -0.204 0.000 0.749 607 L CB -0.735 41.225 42.059 -0.164 0.000 0.901 607 L HN 0.137 nan 8.230 nan 0.000 0.433 608 C N -1.134 117.970 119.300 -0.326 0.000 2.411 608 C HA -0.174 4.283 4.460 -0.005 0.000 0.279 608 C C 1.637 176.491 174.990 -0.227 0.000 1.288 608 C CA 0.213 59.065 59.018 -0.277 0.000 1.764 608 C CB -1.380 26.141 27.740 -0.365 0.000 1.974 608 C HN 0.693 nan 8.230 nan 0.000 0.498 609 W N 1.091 122.114 121.300 -0.463 0.000 3.314 609 W HA 0.252 4.908 4.660 -0.007 0.000 0.419 609 W C 0.417 176.794 176.519 -0.237 0.000 1.021 609 W CA -0.681 56.128 57.345 -0.893 0.000 1.935 609 W CB -1.844 26.963 29.460 -1.088 0.000 1.008 609 W HN 0.165 nan 8.180 nan 0.000 0.803 610 T N 1.363 116.014 114.554 0.163 0.000 2.829 610 T HA -0.148 4.199 4.350 -0.005 0.000 0.293 610 T C 1.029 175.996 174.700 0.445 0.000 0.970 610 T CA 0.272 62.517 62.100 0.241 0.000 1.168 610 T CB 0.816 69.766 68.868 0.135 0.000 0.911 610 T HN 0.175 nan 8.240 nan 0.000 0.535 611 Y N 3.125 123.625 120.300 0.332 0.000 2.165 611 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 611 Y C 1.406 177.391 175.900 0.141 0.000 1.155 611 Y CA 1.342 59.615 58.100 0.289 0.000 1.164 611 Y CB 0.147 38.707 38.460 0.167 0.000 0.978 611 Y HN 0.610 nan 8.280 nan 0.000 0.513 612 D N -0.191 120.396 120.400 0.311 0.000 2.336 612 D HA 0.072 4.709 4.640 -0.005 0.000 0.249 612 D C 1.128 177.480 176.300 0.087 0.000 1.213 612 D CA 0.171 54.281 54.000 0.184 0.000 0.870 612 D CB 1.157 42.052 40.800 0.158 0.000 1.076 612 D HN 0.107 nan 8.370 nan 0.000 0.483 613 V N 3.804 123.729 119.914 0.017 0.000 2.313 613 V HA -0.313 3.804 4.120 -0.005 0.000 0.253 613 V C 1.896 177.995 176.094 0.008 0.000 1.070 613 V CA 2.016 64.310 62.300 -0.010 0.000 1.057 613 V CB -0.761 31.022 31.823 -0.068 0.000 0.653 613 V HN 0.569 nan 8.190 nan 0.000 0.450 614 E N 0.118 120.323 120.200 0.009 0.000 2.208 614 E HA -0.060 4.287 4.350 -0.005 0.000 0.193 614 E C 1.951 178.561 176.600 0.017 0.000 0.988 614 E CA 0.760 57.165 56.400 0.008 0.000 0.828 614 E CB -0.289 29.413 29.700 0.003 0.000 0.763 614 E HN 0.614 nan 8.360 nan 0.000 0.478 615 N N 0.551 119.269 118.700 0.031 0.000 2.353 615 N HA -0.006 4.731 4.740 -0.005 0.000 0.185 615 N C 0.182 175.709 175.510 0.028 0.000 1.098 615 N CA -0.030 53.038 53.050 0.030 0.000 0.872 615 N CB 0.387 38.897 38.487 0.038 0.000 0.970 615 N HN 0.026 nan 8.380 nan 0.000 0.467 616 R N 2.696 123.219 120.500 0.038 0.000 2.389 616 R HA 0.143 4.480 4.340 -0.005 0.000 0.295 616 R C -2.309 173.985 176.300 -0.009 0.000 1.075 616 R CA -1.182 54.936 56.100 0.031 0.000 1.005 616 R CB 0.620 30.964 30.300 0.073 0.000 0.987 616 R HN -0.052 nan 8.270 nan 0.000 0.452 617 P HA 0.042 nan 4.420 nan 0.000 0.269 617 P C -0.266 176.970 177.300 -0.108 0.000 1.215 617 P CA -0.136 62.929 63.100 -0.058 0.000 0.780 617 P CB 0.725 32.386 31.700 -0.065 0.000 0.898 618 G N 0.124 108.873 108.800 -0.085 0.000 2.557 618 G HA2 0.267 4.224 3.960 -0.005 0.000 0.292 618 G HA3 0.267 4.224 3.960 -0.005 0.000 0.292 618 G C 0.358 175.167 174.900 -0.152 0.000 1.237 618 G CA -0.688 44.346 45.100 -0.110 0.000 0.978 618 G HN 0.337 nan 8.290 nan 0.000 0.498 619 F N 0.417 120.358 119.950 -0.015 0.000 2.234 619 F HA -0.015 4.510 4.527 -0.004 0.000 0.299 619 F C 2.968 178.745 175.800 -0.039 0.000 1.087 619 F CA 1.171 59.132 58.000 -0.065 0.000 1.340 619 F CB 0.088 39.036 39.000 -0.087 0.000 1.031 619 F HN 0.408 nan 8.300 nan 0.000 0.500 620 A N 0.301 123.216 122.820 0.159 0.000 1.892 620 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 620 A C 2.398 180.033 177.584 0.085 0.000 1.188 620 A CA 2.050 54.152 52.037 0.109 0.000 0.631 620 A CB -1.294 17.756 19.000 0.083 0.000 0.822 620 A HN 0.331 nan 8.150 nan 0.000 0.447 621 A N -0.828 122.025 122.820 0.054 0.000 1.873 621 A HA 0.040 4.357 4.320 -0.005 0.000 0.215 621 A C 2.261 179.869 177.584 0.040 0.000 1.186 621 A CA 1.738 53.796 52.037 0.036 0.000 0.616 621 A CB -0.993 18.011 19.000 0.007 0.000 0.823 621 A HN 0.398 nan 8.150 nan 0.000 0.442 622 V N 0.394 120.321 119.914 0.021 0.000 2.295 622 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 622 V C 2.695 178.856 176.094 0.110 0.000 1.049 622 V CA 2.254 64.577 62.300 0.038 0.000 1.024 622 V CB -0.683 31.114 31.823 -0.043 0.000 0.648 622 V HN 0.678 nan 8.190 nan 0.000 0.447 623 E N 0.144 120.419 120.200 0.126 0.000 2.085 623 E HA -0.260 4.087 4.350 -0.005 0.000 0.194 623 E C 2.184 178.907 176.600 0.204 0.000 0.994 623 E CA 1.756 58.260 56.400 0.173 0.000 0.801 623 E CB -0.251 29.522 29.700 0.123 0.000 0.743 623 E HN 0.477 nan 8.360 nan 0.000 0.453 624 L N 1.187 122.497 121.223 0.145 0.000 2.056 624 L HA -0.107 4.230 4.340 -0.005 0.000 0.207 624 L C 2.734 179.673 176.870 0.115 0.000 1.078 624 L CA 1.805 56.722 54.840 0.129 0.000 0.749 624 L CB -0.426 41.692 42.059 0.098 0.000 0.901 624 L HN 0.001 nan 8.230 nan 0.000 0.433 625 R N -0.873 119.686 120.500 0.099 0.000 2.096 625 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 625 R C 2.265 178.637 176.300 0.120 0.000 1.127 625 R CA 1.711 57.863 56.100 0.087 0.000 0.968 625 R CB -0.320 30.008 30.300 0.045 0.000 0.861 625 R HN 0.419 nan 8.270 nan 0.000 0.440 626 L N 0.041 121.348 121.223 0.140 0.000 2.093 626 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 626 L C 2.824 179.646 176.870 -0.080 0.000 1.085 626 L CA 1.234 56.159 54.840 0.142 0.000 0.755 626 L CB -0.373 41.850 42.059 0.273 0.000 0.904 626 L HN 0.215 nan 8.230 nan 0.000 0.435 627 R N 0.188 120.613 120.500 -0.126 0.000 2.070 627 R HA -0.176 4.161 4.340 -0.005 0.000 0.232 627 R C 2.123 178.468 176.300 0.076 0.000 1.138 627 R CA 1.912 57.890 56.100 -0.203 0.000 0.936 627 R CB -0.197 30.171 30.300 0.113 0.000 0.839 627 R HN 0.375 nan 8.270 nan 0.000 0.429 628 N N -0.066 118.726 118.700 0.154 0.000 2.149 628 N HA -0.218 4.519 4.740 -0.005 0.000 0.188 628 N C 1.472 177.105 175.510 0.205 0.000 1.019 628 N CA 1.237 54.407 53.050 0.199 0.000 0.857 628 N CB -0.511 38.065 38.487 0.148 0.000 0.997 628 N HN 0.345 nan 8.380 nan 0.000 0.426 629 Y N 0.007 120.338 120.300 0.052 0.000 2.395 629 Y HA -0.119 4.429 4.550 -0.004 0.000 0.293 629 Y C 2.232 178.146 175.900 0.024 0.000 1.123 629 Y CA 0.624 58.747 58.100 0.038 0.000 1.227 629 Y CB -0.397 38.083 38.460 0.032 0.000 1.012 629 Y HN 0.031 nan 8.280 nan 0.000 0.552 630 Y N -0.113 120.043 120.300 -0.239 0.000 2.145 630 Y HA -0.309 4.237 4.550 -0.005 0.000 0.286 630 Y C 1.627 177.248 175.900 -0.463 0.000 1.145 630 Y CA 1.975 59.812 58.100 -0.438 0.000 1.148 630 Y CB -1.061 37.040 38.460 -0.599 0.000 0.981 630 Y HN 0.192 nan 8.280 nan 0.000 0.507 631 Y N 0.175 120.318 120.300 -0.262 0.000 2.497 631 Y HA -0.122 4.424 4.550 -0.005 0.000 0.292 631 Y C 1.993 177.734 175.900 -0.265 0.000 1.137 631 Y CA 1.020 58.945 58.100 -0.292 0.000 1.285 631 Y CB -0.498 37.882 38.460 -0.133 0.000 0.991 631 Y HN 0.171 nan 8.280 nan 0.000 0.556 632 D N -0.506 119.791 120.400 -0.172 0.000 2.103 632 D HA -0.038 4.599 4.640 -0.005 0.000 0.199 632 D C 0.825 176.957 176.300 -0.280 0.000 0.978 632 D CA 0.920 54.803 54.000 -0.194 0.000 0.829 632 D CB -0.172 40.521 40.800 -0.180 0.000 0.981 632 D HN 0.043 nan 8.370 nan 0.000 0.464 633 V N 0.000 119.637 119.914 -0.461 0.000 2.409 633 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 633 V CA 0.000 62.086 62.300 -0.357 0.000 1.235 633 V CB 0.000 31.605 31.823 -0.363 0.000 1.184 633 V HN 0.000 nan 8.190 nan 0.000 0.556