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 3kar_1_A DATA FIRST_RESID 385 DATA SEQUENCE GNIRVYCRIR PALKNLENSD TSLINVNEFD DNSGVQSMEV TKIQNTAQVH DATA SEQUENCE EFKFDKIFDQ QDTNVDVFKE VGQLVQSSLD GYNVCIFAYG QTGSGKTFTM DATA SEQUENCE LNPGDGIIPS TISHIFNWIN KLKTKGWDYK VNCEFIEIYN ENIVDLLRSX DATA SEQUENCE XXXXXXXXXX LKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANKL DATA SEQUENCE RSTASTASNE HSSRSHSIFI IHLSGSNAKT GAHSYGTLNL VDLAGSERIN DATA SEQUENCE VSXXXXDRLR ETQNINKSLS CLGDVIHALG QPDSTKRHIP FRNSKLTYLL DATA SEQUENCE QYSLTGDSKT LMFVNISPSS SHINETLNSL RFASKVNS 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 4.244 3.960 0.474 0.000 0.244 385 G C 0.000 174.930 174.900 0.050 0.000 0.946 385 G CA 0.000 45.157 45.100 0.095 0.000 0.502 386 N N -1.159 117.559 118.700 0.029 0.000 2.381 386 N HA 0.761 5.785 4.740 0.474 0.000 0.294 386 N C -1.476 174.033 175.510 -0.002 0.000 1.216 386 N CA -0.420 52.632 53.050 0.003 0.000 0.803 386 N CB 2.260 40.737 38.487 -0.016 0.000 1.372 386 N HN 0.308 nan 8.380 nan 0.000 0.500 387 I N 1.074 121.634 120.570 -0.016 0.000 2.730 387 I HA 0.503 4.958 4.170 0.474 0.000 0.298 387 I C -0.515 175.570 176.117 -0.054 0.000 1.089 387 I CA -0.392 60.893 61.300 -0.024 0.000 1.041 387 I CB 1.980 39.969 38.000 -0.018 0.000 1.235 387 I HN 0.421 nan 8.210 nan 0.000 0.423 388 R N 2.570 123.014 120.500 -0.093 0.000 2.707 388 R HA 0.892 5.516 4.340 0.474 0.000 0.272 388 R C -1.865 174.299 176.300 -0.227 0.000 1.011 388 R CA -0.763 55.239 56.100 -0.163 0.000 0.893 388 R CB 2.489 32.627 30.300 -0.269 0.000 1.233 388 R HN 0.331 nan 8.270 nan 0.000 0.464 389 V N 2.691 122.499 119.914 -0.177 0.000 2.623 389 V HA 0.535 4.939 4.120 0.474 0.000 0.304 389 V C -1.386 174.749 176.094 0.069 0.000 1.054 389 V CA -0.869 61.390 62.300 -0.069 0.000 0.882 389 V CB 1.584 33.510 31.823 0.172 0.000 1.002 389 V HN 0.549 nan 8.190 nan 0.000 0.424 390 Y N 2.036 122.214 120.300 -0.204 0.000 2.509 390 Y HA 0.705 5.539 4.550 0.474 0.000 0.341 390 Y C 0.246 175.896 175.900 -0.417 0.000 1.038 390 Y CA -1.687 56.202 58.100 -0.352 0.000 1.089 390 Y CB 1.897 39.971 38.460 -0.644 0.000 1.241 390 Y HN 0.743 nan 8.280 nan 0.000 0.468 391 C N 4.535 123.630 119.300 -0.340 0.000 2.382 391 C HA 0.773 5.517 4.460 0.474 0.000 0.327 391 C C -0.439 174.574 174.990 0.038 0.000 1.250 391 C CA -0.533 58.247 59.018 -0.397 0.000 1.707 391 C CB 0.497 27.619 27.740 -1.030 0.000 2.272 391 C HN 0.916 nan 8.230 nan 0.000 0.506 392 R N 5.837 126.447 120.500 0.183 0.000 2.502 392 R HA 0.590 5.215 4.340 0.474 0.000 0.300 392 R C -1.467 174.920 176.300 0.146 0.000 0.984 392 R CA -0.469 55.802 56.100 0.285 0.000 0.882 392 R CB 1.016 31.580 30.300 0.440 0.000 1.180 392 R HN 0.852 nan 8.270 nan 0.000 0.444 393 I N 5.709 126.352 120.570 0.122 0.000 2.321 393 I HA 0.316 4.770 4.170 0.474 0.000 0.291 393 I C 0.650 176.799 176.117 0.053 0.000 0.998 393 I CA -0.838 60.505 61.300 0.072 0.000 1.227 393 I CB 1.261 39.299 38.000 0.064 0.000 1.368 393 I HN 0.508 nan 8.210 nan 0.000 0.466 394 R N 6.860 127.368 120.500 0.013 0.000 2.543 394 R HA 0.606 5.230 4.340 0.474 0.000 0.268 394 R C -2.756 173.521 176.300 -0.038 0.000 1.067 394 R CA -1.637 54.439 56.100 -0.040 0.000 1.142 394 R CB -0.104 30.134 30.300 -0.102 0.000 1.110 394 R HN 0.191 nan 8.270 nan 0.000 0.549 395 P HA 0.066 nan 4.420 nan 0.000 0.272 395 P C -0.722 176.549 177.300 -0.047 0.000 1.223 395 P CA -0.266 62.806 63.100 -0.048 0.000 0.784 395 P CB 0.696 32.358 31.700 -0.062 0.000 0.923 396 A N 2.215 125.024 122.820 -0.019 0.000 2.366 396 A HA 0.310 4.914 4.320 0.474 0.000 0.249 396 A C -0.272 177.301 177.584 -0.017 0.000 1.084 396 A CA -0.127 51.907 52.037 -0.005 0.000 0.794 396 A CB -0.482 18.523 19.000 0.008 0.000 1.034 396 A HN 0.447 nan 8.150 nan 0.000 0.491 397 L N 1.901 123.122 121.223 -0.003 0.000 2.319 397 L HA 0.388 5.012 4.340 0.474 0.000 0.280 397 L C 2.075 178.943 176.870 -0.004 0.000 1.099 397 L CA 1.216 56.051 54.840 -0.009 0.000 0.828 397 L CB 0.062 42.122 42.059 0.001 0.000 1.150 397 L HN 1.059 nan 8.230 nan 0.000 0.442 398 K N 3.307 123.701 120.400 -0.010 0.000 2.159 398 K HA -0.297 4.307 4.320 0.474 0.000 0.217 398 K C 1.483 178.082 176.600 -0.002 0.000 1.048 398 K CA 2.919 59.202 56.287 -0.006 0.000 0.941 398 K CB -1.085 31.411 32.500 -0.007 0.000 0.738 398 K HN 0.856 nan 8.250 nan 0.000 0.469 399 N N -2.743 115.957 118.700 -0.001 0.000 2.559 399 N HA 0.283 5.307 4.740 0.474 0.000 0.247 399 N C 1.652 177.162 175.510 0.001 0.000 1.063 399 N CA 0.674 53.724 53.050 -0.000 0.000 0.876 399 N CB 0.484 38.971 38.487 -0.000 0.000 1.608 399 N HN 0.283 nan 8.380 nan 0.000 0.467 400 L N 0.813 122.039 121.223 0.004 0.000 2.693 400 L HA 0.331 4.956 4.340 0.474 0.000 0.242 400 L C 0.220 177.091 176.870 0.001 0.000 1.157 400 L CA 0.985 55.827 54.840 0.004 0.000 0.929 400 L CB -1.347 40.719 42.059 0.012 0.000 1.103 400 L HN 0.114 nan 8.230 nan 0.000 0.430 401 E N 0.781 120.982 120.200 0.001 0.000 2.317 401 E HA 0.636 5.270 4.350 0.474 0.000 0.270 401 E C -1.113 175.483 176.600 -0.008 0.000 0.885 401 E CA -0.648 55.751 56.400 -0.002 0.000 0.760 401 E CB 2.341 32.057 29.700 0.028 0.000 1.227 401 E HN 0.658 nan 8.360 nan 0.000 0.434 402 N N -0.686 118.004 118.700 -0.018 0.000 3.046 402 N HA 0.169 5.193 4.740 0.474 0.000 0.243 402 N C -1.353 174.150 175.510 -0.011 0.000 1.452 402 N CA -0.707 52.336 53.050 -0.011 0.000 0.882 402 N CB 1.595 40.074 38.487 -0.013 0.000 1.425 402 N HN 0.186 nan 8.380 nan 0.000 0.517 403 S N -0.930 114.771 115.700 0.001 0.000 2.422 403 S HA 0.308 5.062 4.470 0.474 0.000 0.226 403 S C 0.425 175.031 174.600 0.010 0.000 1.242 403 S CA 0.167 58.372 58.200 0.009 0.000 1.231 403 S CB -0.217 62.997 63.200 0.022 0.000 1.067 403 S HN 0.736 nan 8.310 nan 0.000 0.462 404 D N 0.487 120.888 120.400 0.002 0.000 2.349 404 D HA 0.067 4.991 4.640 0.474 0.000 0.215 404 D C 1.305 177.609 176.300 0.007 0.000 1.016 404 D CA 0.626 54.629 54.000 0.005 0.000 0.870 404 D CB -0.149 40.651 40.800 0.000 0.000 0.917 404 D HN 0.412 nan 8.370 nan 0.000 0.524 405 T N -0.613 113.945 114.554 0.007 0.000 3.040 405 T HA 0.336 4.971 4.350 0.474 0.000 0.266 405 T C 0.302 175.017 174.700 0.024 0.000 1.005 405 T CA 0.640 62.747 62.100 0.012 0.000 0.906 405 T CB 0.500 69.370 68.868 0.002 0.000 1.082 405 T HN 0.502 nan 8.240 nan 0.000 0.531 406 S N 0.931 116.648 115.700 0.029 0.000 2.596 406 S HA 0.804 5.558 4.470 0.474 0.000 0.270 406 S C -1.800 172.831 174.600 0.051 0.000 1.155 406 S CA -1.050 57.178 58.200 0.048 0.000 0.827 406 S CB 2.339 65.572 63.200 0.054 0.000 1.130 406 S HN 0.139 nan 8.310 nan 0.000 0.467 407 L N 0.927 122.191 121.223 0.068 0.000 2.476 407 L HA 0.697 5.321 4.340 0.474 0.000 0.269 407 L C -1.934 174.990 176.870 0.089 0.000 0.965 407 L CA -0.577 54.303 54.840 0.066 0.000 0.845 407 L CB 1.281 43.371 42.059 0.052 0.000 1.259 407 L HN 0.843 nan 8.230 nan 0.000 0.403 408 I N 4.235 124.857 120.570 0.086 0.000 2.355 408 I HA 0.424 4.878 4.170 0.474 0.000 0.288 408 I C -0.587 175.584 176.117 0.090 0.000 0.999 408 I CA -0.463 60.900 61.300 0.105 0.000 1.163 408 I CB 1.606 39.672 38.000 0.110 0.000 1.316 408 I HN 0.624 nan 8.210 nan 0.000 0.454 409 N N 4.887 123.645 118.700 0.096 0.000 2.342 409 N HA 0.562 5.586 4.740 0.474 0.000 0.293 409 N C -1.296 174.267 175.510 0.087 0.000 1.026 409 N CA -0.371 52.725 53.050 0.077 0.000 0.857 409 N CB 2.063 40.584 38.487 0.057 0.000 1.256 409 N HN 0.233 nan 8.380 nan 0.000 0.484 410 V N 2.872 122.830 119.914 0.072 0.000 2.459 410 V HA 0.459 4.863 4.120 0.474 0.000 0.295 410 V C -0.114 176.011 176.094 0.052 0.000 1.029 410 V CA -0.874 61.470 62.300 0.073 0.000 0.874 410 V CB 1.459 33.321 31.823 0.065 0.000 0.985 410 V HN 0.720 nan 8.190 nan 0.000 0.438 411 N N 1.966 120.695 118.700 0.048 0.000 2.476 411 N HA 0.597 5.622 4.740 0.474 0.000 0.276 411 N C 0.046 175.574 175.510 0.030 0.000 1.204 411 N CA -0.464 52.603 53.050 0.029 0.000 0.974 411 N CB 0.616 39.111 38.487 0.012 0.000 1.204 411 N HN 0.809 nan 8.380 nan 0.000 0.543 412 E N 0.632 120.849 120.200 0.029 0.000 2.360 412 E HA 0.075 4.709 4.350 0.474 0.000 0.269 412 E C -0.562 176.078 176.600 0.068 0.000 1.022 412 E CA -0.482 55.949 56.400 0.052 0.000 0.887 412 E CB 0.053 29.781 29.700 0.047 0.000 0.990 412 E HN 0.441 nan 8.360 nan 0.000 0.426 413 F N 1.796 121.730 119.950 -0.027 0.000 2.628 413 F HA 0.295 5.105 4.527 0.472 0.000 0.362 413 F C 0.283 176.074 175.800 -0.015 0.000 1.148 413 F CA 0.991 58.976 58.000 -0.026 0.000 1.352 413 F CB 0.706 39.679 39.000 -0.045 0.000 1.081 413 F HN 0.587 nan 8.300 nan 0.000 0.605 414 D N 3.040 123.162 120.400 -0.463 0.000 2.601 414 D HA 0.232 5.156 4.640 0.474 0.000 0.230 414 D C -0.283 175.883 176.300 -0.222 0.000 1.106 414 D CA -0.441 53.430 54.000 -0.215 0.000 0.873 414 D CB 1.833 42.514 40.800 -0.199 0.000 1.515 414 D HN 0.533 nan 8.370 nan 0.000 0.468 415 D N 0.282 120.692 120.400 0.016 0.000 2.214 415 D HA -0.001 4.923 4.640 0.474 0.000 0.217 415 D C 2.076 178.369 176.300 -0.012 0.000 0.973 415 D CA 1.294 55.334 54.000 0.068 0.000 0.880 415 D CB -0.237 40.624 40.800 0.103 0.000 1.031 415 D HN 0.466 nan 8.370 nan 0.000 0.468 416 N N 0.146 118.833 118.700 -0.022 0.000 2.144 416 N HA -0.261 4.764 4.740 0.474 0.000 0.195 416 N C 1.792 177.267 175.510 -0.058 0.000 1.006 416 N CA 2.353 55.384 53.050 -0.032 0.000 0.880 416 N CB -1.011 37.456 38.487 -0.033 0.000 1.018 416 N HN 0.335 nan 8.380 nan 0.000 0.443 417 S N -2.745 112.892 115.700 -0.105 0.000 2.483 417 S HA 0.428 5.182 4.470 0.474 0.000 0.221 417 S C 2.046 176.543 174.600 -0.172 0.000 1.030 417 S CA 0.951 59.068 58.200 -0.139 0.000 0.925 417 S CB -0.217 62.884 63.200 -0.165 0.000 0.795 417 S HN 1.697 nan 8.310 nan 0.000 0.511 418 G N 1.123 109.795 108.800 -0.213 0.000 2.233 418 G HA2 -0.223 4.021 3.960 0.474 0.000 0.270 418 G HA3 -0.223 4.021 3.960 0.474 0.000 0.270 418 G C 0.084 174.780 174.900 -0.339 0.000 1.011 418 G CA 0.647 45.670 45.100 -0.128 0.000 0.762 418 G HN 0.632 nan 8.290 nan 0.000 0.511 419 V N -1.360 118.103 119.914 -0.752 0.000 3.119 419 V HA 0.760 5.164 4.120 0.474 0.000 0.311 419 V C 0.064 175.641 176.094 -0.862 0.000 1.259 419 V CA -0.779 61.190 62.300 -0.551 0.000 1.067 419 V CB 2.125 33.788 31.823 -0.267 0.000 1.123 419 V HN 0.355 nan 8.190 nan 0.000 0.463 420 Q N 0.300 119.932 119.800 -0.280 0.000 2.304 420 Q HA 0.584 5.208 4.340 0.474 0.000 0.270 420 Q C -1.310 174.700 176.000 0.016 0.000 1.035 420 Q CA -0.286 55.455 55.803 -0.104 0.000 0.781 420 Q CB 2.101 30.898 28.738 0.098 0.000 1.261 420 Q HN 0.876 nan 8.270 nan 0.000 0.444 421 S N 3.369 119.068 115.700 -0.001 0.000 2.690 421 S HA 0.695 5.449 4.470 0.474 0.000 0.291 421 S C -0.528 174.142 174.600 0.117 0.000 1.138 421 S CA -0.682 57.548 58.200 0.050 0.000 1.013 421 S CB 1.505 64.697 63.200 -0.012 0.000 1.053 421 S HN 0.695 nan 8.310 nan 0.000 0.539 422 M N 0.994 120.698 119.600 0.174 0.000 2.667 422 M HA 0.487 5.252 4.480 0.474 0.000 0.286 422 M C -1.721 174.689 176.300 0.184 0.000 1.270 422 M CA -0.436 54.989 55.300 0.208 0.000 0.826 422 M CB 2.588 35.404 32.600 0.359 0.000 1.743 422 M HN 0.699 nan 8.290 nan 0.000 0.460 423 E N 0.639 120.943 120.200 0.172 0.000 2.308 423 E HA 0.567 5.201 4.350 0.474 0.000 0.275 423 E C -1.793 174.919 176.600 0.186 0.000 0.890 423 E CA -0.713 55.773 56.400 0.142 0.000 0.754 423 E CB 3.086 32.824 29.700 0.063 0.000 1.207 423 E HN 0.323 nan 8.360 nan 0.000 0.426 424 V N 2.107 122.163 119.914 0.237 0.000 2.531 424 V HA 0.569 4.973 4.120 0.474 0.000 0.301 424 V C -0.549 175.721 176.094 0.294 0.000 1.034 424 V CA -0.593 61.884 62.300 0.295 0.000 0.865 424 V CB 1.956 34.028 31.823 0.414 0.000 0.995 424 V HN 0.709 nan 8.190 nan 0.000 0.424 425 T N 4.380 119.052 114.554 0.198 0.000 2.886 425 T HA 0.473 5.108 4.350 0.474 0.000 0.292 425 T C -0.670 174.112 174.700 0.136 0.000 1.012 425 T CA -0.870 61.313 62.100 0.137 0.000 0.982 425 T CB 1.772 70.673 68.868 0.055 0.000 1.018 425 T HN 0.539 nan 8.240 nan 0.000 0.451 426 K N 2.310 122.794 120.400 0.140 0.000 2.185 426 K HA 0.409 5.013 4.320 0.474 0.000 0.269 426 K C 0.950 177.587 176.600 0.062 0.000 0.987 426 K CA -0.714 55.635 56.287 0.104 0.000 0.865 426 K CB 2.188 34.759 32.500 0.119 0.000 1.090 426 K HN 0.398 nan 8.250 nan 0.000 0.450 427 I N 2.564 123.161 120.570 0.046 0.000 2.163 427 I HA -0.329 4.126 4.170 0.474 0.000 0.243 427 I C 2.080 178.213 176.117 0.025 0.000 1.085 427 I CA 1.751 63.069 61.300 0.030 0.000 1.347 427 I CB 0.076 38.090 38.000 0.023 0.000 1.044 427 I HN 0.606 nan 8.210 nan 0.000 0.408 428 Q N -0.009 119.808 119.800 0.029 0.000 2.389 428 Q HA -0.208 4.416 4.340 0.474 0.000 0.213 428 Q C 0.217 176.230 176.000 0.022 0.000 0.989 428 Q CA 1.035 56.853 55.803 0.024 0.000 0.891 428 Q CB -0.642 28.112 28.738 0.027 0.000 0.923 428 Q HN 0.474 nan 8.270 nan 0.000 0.455 429 N N -0.915 117.800 118.700 0.025 0.000 2.969 429 N HA -0.006 5.019 4.740 0.474 0.000 0.230 429 N C -0.033 175.479 175.510 0.003 0.000 1.397 429 N CA 0.111 53.169 53.050 0.014 0.000 0.762 429 N CB 0.644 39.140 38.487 0.016 0.000 1.495 429 N HN -0.052 nan 8.380 nan 0.000 0.583 430 T N -1.250 113.302 114.554 -0.003 0.000 3.163 430 T HA 0.112 4.747 4.350 0.474 0.000 0.260 430 T C 1.386 176.068 174.700 -0.030 0.000 1.156 430 T CA 0.778 62.871 62.100 -0.011 0.000 1.072 430 T CB 0.139 69.005 68.868 -0.004 0.000 0.937 430 T HN 0.341 nan 8.240 nan 0.000 0.528 431 A N 0.379 123.178 122.820 -0.036 0.000 2.132 431 A HA 0.277 4.881 4.320 0.474 0.000 0.213 431 A C 1.349 178.885 177.584 -0.080 0.000 1.154 431 A CA -0.081 51.928 52.037 -0.048 0.000 0.753 431 A CB -0.136 18.843 19.000 -0.036 0.000 0.826 431 A HN 0.571 nan 8.150 nan 0.000 0.469 432 Q N 0.950 120.688 119.800 -0.102 0.000 2.430 432 Q HA 0.489 5.114 4.340 0.474 0.000 0.245 432 Q C -1.622 174.177 176.000 -0.334 0.000 1.021 432 Q CA -0.286 55.401 55.803 -0.194 0.000 0.867 432 Q CB 0.974 29.622 28.738 -0.151 0.000 1.210 432 Q HN 0.189 nan 8.270 nan 0.000 0.487 433 V N 3.984 123.692 119.914 -0.344 0.000 2.394 433 V HA 0.302 4.706 4.120 0.474 0.000 0.282 433 V C -0.719 175.082 176.094 -0.488 0.000 1.031 433 V CA -0.834 61.268 62.300 -0.330 0.000 0.881 433 V CB 1.138 32.861 31.823 -0.166 0.000 0.982 433 V HN 0.743 nan 8.190 nan 0.000 0.451 434 H N 2.150 121.165 119.070 -0.092 0.000 2.552 434 H HA 0.540 5.385 4.556 0.482 0.000 0.311 434 H C -0.169 174.915 175.328 -0.406 0.000 1.071 434 H CA -0.363 55.513 56.048 -0.287 0.000 1.307 434 H CB 1.089 30.723 29.762 -0.215 0.000 1.416 434 H HN 0.745 nan 8.280 nan 0.000 0.464 435 E N 2.954 122.868 120.200 -0.476 0.000 2.204 435 E HA 0.434 5.068 4.350 0.474 0.000 0.276 435 E C -1.389 174.847 176.600 -0.606 0.000 0.974 435 E CA -0.731 55.452 56.400 -0.362 0.000 0.815 435 E CB 0.748 30.316 29.700 -0.219 0.000 1.119 435 E HN 0.407 nan 8.360 nan 0.000 0.393 436 F N 2.560 122.487 119.950 -0.038 0.000 2.573 436 F HA 0.387 5.206 4.527 0.487 0.000 0.316 436 F C -0.144 175.446 175.800 -0.350 0.000 1.148 436 F CA -0.923 56.959 58.000 -0.197 0.000 0.940 436 F CB 1.769 40.712 39.000 -0.095 0.000 1.214 436 F HN 0.219 nan 8.300 nan 0.000 0.448 437 K N 3.100 123.307 120.400 -0.321 0.000 2.123 437 K HA 0.798 5.402 4.320 0.474 0.000 0.259 437 K C -1.417 174.808 176.600 -0.624 0.000 0.960 437 K CA -0.631 55.466 56.287 -0.316 0.000 0.872 437 K CB 1.954 34.337 32.500 -0.195 0.000 1.079 437 K HN 0.452 nan 8.250 nan 0.000 0.440 438 F N -0.619 119.357 119.950 0.043 0.000 2.715 438 F HA 0.149 4.951 4.527 0.459 0.000 0.318 438 F C 1.137 176.989 175.800 0.086 0.000 1.141 438 F CA -0.870 57.168 58.000 0.064 0.000 0.950 438 F CB 1.072 40.121 39.000 0.082 0.000 1.374 438 F HN 0.479 nan 8.300 nan 0.000 0.477 439 D N 0.173 120.808 120.400 0.391 0.000 2.178 439 D HA -0.056 4.868 4.640 0.474 0.000 0.202 439 D C 0.248 176.768 176.300 0.368 0.000 0.974 439 D CA 1.664 55.886 54.000 0.370 0.000 0.841 439 D CB 0.370 41.380 40.800 0.350 0.000 0.953 439 D HN 0.289 nan 8.370 nan 0.000 0.478 440 K N -0.407 120.149 120.400 0.260 0.000 2.589 440 K HA 0.384 4.988 4.320 0.474 0.000 0.265 440 K C -2.000 174.364 176.600 -0.394 0.000 0.935 440 K CA -0.381 55.789 56.287 -0.196 0.000 0.850 440 K CB 1.683 33.738 32.500 -0.741 0.000 1.372 440 K HN -0.218 nan 8.250 nan 0.000 0.420 441 I N 4.046 124.319 120.570 -0.495 0.000 2.466 441 I HA 0.435 4.889 4.170 0.474 0.000 0.289 441 I C -1.069 174.689 176.117 -0.599 0.000 1.026 441 I CA -0.809 60.236 61.300 -0.425 0.000 1.078 441 I CB 1.256 39.180 38.000 -0.126 0.000 1.249 441 I HN 0.423 nan 8.210 nan 0.000 0.429 442 F N 4.061 123.975 119.950 -0.060 0.000 2.427 442 F HA 0.340 5.148 4.527 0.469 0.000 0.346 442 F C 0.391 176.198 175.800 0.011 0.000 1.120 442 F CA -0.738 57.255 58.000 -0.011 0.000 1.033 442 F CB 1.080 40.103 39.000 0.039 0.000 1.126 442 F HN 0.479 nan 8.300 nan 0.000 0.462 443 D N 0.758 121.262 120.400 0.174 0.000 2.567 443 D HA 0.226 5.150 4.640 0.474 0.000 0.275 443 D C 0.455 176.819 176.300 0.106 0.000 1.195 443 D CA -0.518 53.549 54.000 0.112 0.000 1.087 443 D CB 0.386 41.229 40.800 0.072 0.000 1.165 443 D HN 0.417 nan 8.370 nan 0.000 0.609 444 Q N -1.139 118.700 119.800 0.066 0.000 2.500 444 Q HA -0.031 4.593 4.340 0.474 0.000 0.213 444 Q C 1.513 177.539 176.000 0.044 0.000 0.974 444 Q CA 0.994 56.822 55.803 0.042 0.000 0.918 444 Q CB -0.068 28.683 28.738 0.021 0.000 0.980 444 Q HN 0.358 nan 8.270 nan 0.000 0.505 445 Q N 0.327 120.163 119.800 0.061 0.000 2.134 445 Q HA -0.005 4.619 4.340 0.474 0.000 0.195 445 Q C -0.063 175.980 176.000 0.072 0.000 0.958 445 Q CA 0.574 56.411 55.803 0.057 0.000 0.840 445 Q CB -0.001 28.769 28.738 0.054 0.000 0.918 445 Q HN 0.421 nan 8.270 nan 0.000 0.467 446 D N 3.155 123.622 120.400 0.112 0.000 2.479 446 D HA -0.022 4.902 4.640 0.474 0.000 0.257 446 D C 0.545 176.891 176.300 0.076 0.000 1.230 446 D CA 0.488 54.567 54.000 0.130 0.000 0.912 446 D CB 0.566 41.530 40.800 0.274 0.000 1.130 446 D HN 0.207 nan 8.370 nan 0.000 0.515 447 T N 0.419 115.005 114.554 0.054 0.000 2.814 447 T HA 0.115 4.749 4.350 0.474 0.000 0.284 447 T C 1.385 176.094 174.700 0.016 0.000 0.998 447 T CA -0.729 61.405 62.100 0.056 0.000 0.935 447 T CB 0.787 69.683 68.868 0.046 0.000 1.167 447 T HN 0.035 nan 8.240 nan 0.000 0.545 448 N N -0.088 118.627 118.700 0.025 0.000 2.069 448 N HA -0.089 4.936 4.740 0.474 0.000 0.191 448 N C 1.913 177.388 175.510 -0.058 0.000 1.031 448 N CA 0.823 53.836 53.050 -0.061 0.000 0.852 448 N CB -1.070 37.327 38.487 -0.151 0.000 1.018 448 N HN 0.444 nan 8.380 nan 0.000 0.423 449 V N 1.624 121.518 119.914 -0.034 0.000 2.490 449 V HA -0.182 4.222 4.120 0.474 0.000 0.250 449 V C 1.442 177.548 176.094 0.021 0.000 1.061 449 V CA 1.483 63.781 62.300 -0.003 0.000 1.064 449 V CB -0.434 31.386 31.823 -0.006 0.000 0.670 449 V HN 0.244 nan 8.190 nan 0.000 0.461 450 D N -0.159 120.243 120.400 0.003 0.000 2.178 450 D HA -0.103 4.822 4.640 0.474 0.000 0.202 450 D C 2.152 178.431 176.300 -0.034 0.000 0.974 450 D CA 1.055 55.066 54.000 0.019 0.000 0.841 450 D CB -0.068 40.764 40.800 0.054 0.000 0.953 450 D HN 0.348 nan 8.370 nan 0.000 0.478 451 V N 0.644 120.451 119.914 -0.178 0.000 2.379 451 V HA -0.185 4.219 4.120 0.474 0.000 0.245 451 V C 2.109 178.132 176.094 -0.117 0.000 1.044 451 V CA 0.922 62.976 62.300 -0.411 0.000 1.036 451 V CB -0.525 30.988 31.823 -0.517 0.000 0.664 451 V HN 0.062 nan 8.190 nan 0.000 0.453 452 F N 1.262 121.125 119.950 -0.145 0.000 2.307 452 F HA -0.152 4.659 4.527 0.472 0.000 0.301 452 F C 2.271 178.021 175.800 -0.084 0.000 1.076 452 F CA 1.379 59.312 58.000 -0.112 0.000 1.383 452 F CB -0.176 38.738 39.000 -0.142 0.000 1.055 452 F HN 0.078 nan 8.300 nan 0.000 0.526 453 K N -0.411 119.979 120.400 -0.018 0.000 2.280 453 K HA -0.185 4.419 4.320 0.474 0.000 0.202 453 K C 1.559 178.100 176.600 -0.098 0.000 1.047 453 K CA 1.355 57.614 56.287 -0.047 0.000 0.942 453 K CB -0.159 32.353 32.500 0.019 0.000 0.739 453 K HN 0.244 nan 8.250 nan 0.000 0.457 454 E N 0.086 120.245 120.200 -0.067 0.000 2.415 454 E HA 0.007 4.641 4.350 0.474 0.000 0.197 454 E C 1.488 178.056 176.600 -0.053 0.000 1.007 454 E CA 0.115 56.511 56.400 -0.007 0.000 0.890 454 E CB 0.568 30.344 29.700 0.128 0.000 0.891 454 E HN -0.070 nan 8.360 nan 0.000 0.496 455 V N -0.860 118.901 119.914 -0.255 0.000 3.125 455 V HA 0.104 4.508 4.120 0.474 0.000 0.249 455 V C 2.052 177.723 176.094 -0.704 0.000 1.113 455 V CA 1.222 63.302 62.300 -0.366 0.000 1.106 455 V CB 0.112 31.728 31.823 -0.344 0.000 0.768 455 V HN 0.364 nan 8.190 nan 0.000 0.468 456 G N -0.850 107.262 108.800 -1.148 0.000 2.440 456 G HA2 -0.324 3.920 3.960 0.474 0.000 0.218 456 G HA3 -0.324 3.920 3.960 0.474 0.000 0.218 456 G C 1.477 176.186 174.900 -0.318 0.000 1.154 456 G CA 0.947 45.397 45.100 -1.083 0.000 0.767 456 G HN 0.453 nan 8.290 nan 0.000 0.552 457 Q N -0.517 119.161 119.800 -0.204 0.000 2.167 457 Q HA -0.058 4.566 4.340 0.474 0.000 0.202 457 Q C 2.494 178.417 176.000 -0.128 0.000 0.970 457 Q CA 1.097 56.851 55.803 -0.082 0.000 0.855 457 Q CB -0.137 28.567 28.738 -0.056 0.000 0.911 457 Q HN 0.472 nan 8.270 nan 0.000 0.438 458 L N 0.274 121.404 121.223 -0.155 0.000 2.005 458 L HA -0.146 4.478 4.340 0.474 0.000 0.207 458 L C 2.430 179.214 176.870 -0.145 0.000 1.072 458 L CA 1.893 56.645 54.840 -0.146 0.000 0.744 458 L CB -0.963 41.026 42.059 -0.117 0.000 0.895 458 L HN 0.173 nan 8.230 nan 0.000 0.433 459 V N -1.716 118.122 119.914 -0.126 0.000 2.282 459 V HA -0.367 4.037 4.120 0.474 0.000 0.249 459 V C 2.274 178.303 176.094 -0.108 0.000 1.057 459 V CA 2.155 64.415 62.300 -0.066 0.000 1.032 459 V CB -1.529 30.318 31.823 0.041 0.000 0.645 459 V HN 0.701 nan 8.190 nan 0.000 0.447 460 Q N 1.617 121.345 119.800 -0.120 0.000 2.290 460 Q HA -0.236 4.388 4.340 0.474 0.000 0.211 460 Q C 2.471 178.232 176.000 -0.398 0.000 0.991 460 Q CA 2.281 57.858 55.803 -0.378 0.000 0.893 460 Q CB -0.542 27.934 28.738 -0.437 0.000 0.913 460 Q HN 0.976 nan 8.270 nan 0.000 0.428 461 S N -0.578 114.956 115.700 -0.277 0.000 2.442 461 S HA -0.108 4.646 4.470 0.474 0.000 0.236 461 S C 1.919 176.452 174.600 -0.113 0.000 1.007 461 S CA 1.176 59.226 58.200 -0.251 0.000 0.965 461 S CB -0.100 62.870 63.200 -0.383 0.000 0.773 461 S HN 0.162 nan 8.310 nan 0.000 0.504 462 S N 1.607 117.217 115.700 -0.150 0.000 2.419 462 S HA 0.160 4.915 4.470 0.474 0.000 0.233 462 S C 1.549 176.054 174.600 -0.158 0.000 1.016 462 S CA 0.996 59.128 58.200 -0.114 0.000 0.974 462 S CB -0.528 62.585 63.200 -0.145 0.000 0.786 462 S HN 0.562 nan 8.310 nan 0.000 0.492 463 L N 0.920 121.960 121.223 -0.305 0.000 2.362 463 L HA -0.057 4.567 4.340 0.474 0.000 0.219 463 L C 0.980 177.701 176.870 -0.249 0.000 1.134 463 L CA 0.753 55.349 54.840 -0.406 0.000 0.807 463 L CB -0.262 41.386 42.059 -0.684 0.000 0.927 463 L HN 0.147 nan 8.230 nan 0.000 0.447 464 D N -0.563 119.758 120.400 -0.133 0.000 2.395 464 D HA 0.177 5.101 4.640 0.474 0.000 0.213 464 D C 1.565 177.880 176.300 0.025 0.000 1.110 464 D CA 0.850 54.837 54.000 -0.022 0.000 0.835 464 D CB 1.030 41.885 40.800 0.092 0.000 0.965 464 D HN 0.272 nan 8.370 nan 0.000 0.505 465 G N 0.385 109.194 108.800 0.015 0.000 2.176 465 G HA2 -0.272 3.972 3.960 0.474 0.000 0.232 465 G HA3 -0.272 3.972 3.960 0.474 0.000 0.232 465 G C -0.055 174.812 174.900 -0.055 0.000 0.986 465 G CA -0.369 44.715 45.100 -0.027 0.000 0.643 465 G HN 0.265 nan 8.290 nan 0.000 0.522 466 Y N 1.379 121.648 120.300 -0.051 0.000 2.307 466 Y HA 0.566 5.400 4.550 0.473 0.000 0.324 466 Y C 0.916 176.794 175.900 -0.037 0.000 1.238 466 Y CA -0.841 57.237 58.100 -0.036 0.000 1.280 466 Y CB 0.640 39.071 38.460 -0.048 0.000 1.248 466 Y HN 0.056 nan 8.280 nan 0.000 0.508 467 N N 0.556 119.351 118.700 0.159 0.000 2.492 467 N HA 0.568 5.592 4.740 0.474 0.000 0.289 467 N C -1.331 174.225 175.510 0.076 0.000 1.133 467 N CA -0.392 52.712 53.050 0.089 0.000 0.961 467 N CB 2.101 40.645 38.487 0.094 0.000 1.186 467 N HN 0.261 nan 8.380 nan 0.000 0.493 468 V N 0.583 120.510 119.914 0.021 0.000 2.841 468 V HA 0.415 4.819 4.120 0.474 0.000 0.310 468 V C -0.524 175.545 176.094 -0.041 0.000 1.090 468 V CA -0.651 61.644 62.300 -0.007 0.000 0.930 468 V CB 2.198 33.998 31.823 -0.037 0.000 1.014 468 V HN 0.732 nan 8.190 nan 0.000 0.425 469 C N 5.079 124.347 119.300 -0.054 0.000 2.498 469 C HA 0.743 5.488 4.460 0.474 0.000 0.316 469 C C -0.423 174.430 174.990 -0.229 0.000 1.209 469 C CA -0.569 58.338 59.018 -0.185 0.000 1.518 469 C CB 0.830 28.503 27.740 -0.113 0.000 2.147 469 C HN 0.734 nan 8.230 nan 0.000 0.483 470 I N 2.994 123.324 120.570 -0.400 0.000 2.512 470 I HA 0.446 4.900 4.170 0.474 0.000 0.287 470 I C -1.240 174.682 176.117 -0.325 0.000 1.069 470 I CA -0.140 61.041 61.300 -0.199 0.000 1.056 470 I CB 1.392 39.365 38.000 -0.045 0.000 1.229 470 I HN 0.438 nan 8.210 nan 0.000 0.429 471 F N 4.137 124.175 119.950 0.146 0.000 2.520 471 F HA 0.679 5.509 4.527 0.505 0.000 0.322 471 F C 0.385 176.306 175.800 0.202 0.000 1.103 471 F CA -0.735 57.349 58.000 0.140 0.000 0.926 471 F CB 2.085 41.159 39.000 0.124 0.000 1.154 471 F HN 0.409 nan 8.300 nan 0.000 0.453 472 A N 3.692 126.711 122.820 0.332 0.000 2.253 472 A HA 0.535 5.139 4.320 0.474 0.000 0.316 472 A C -1.734 175.999 177.584 0.249 0.000 1.327 472 A CA -0.466 51.726 52.037 0.259 0.000 0.917 472 A CB -0.091 18.964 19.000 0.092 0.000 1.162 472 A HN 0.734 nan 8.150 nan 0.000 0.535 473 Y N 2.238 122.608 120.300 0.117 0.000 2.409 473 Y HA 0.639 5.353 4.550 0.274 0.000 0.339 473 Y C 0.420 176.305 175.900 -0.025 0.000 1.033 473 Y CA 0.594 58.683 58.100 -0.019 0.000 1.094 473 Y CB 1.758 40.149 38.460 -0.114 0.000 1.210 473 Y HN 1.177 nan 8.280 nan 0.000 0.456 474 G N 4.242 112.616 108.800 -0.709 0.000 2.339 474 G HA2 0.163 4.408 3.960 0.474 0.000 0.302 474 G HA3 0.163 4.408 3.960 0.474 0.000 0.302 474 G C -1.952 172.706 174.900 -0.402 0.000 1.425 474 G CA -0.905 43.908 45.100 -0.479 0.000 0.899 474 G HN 0.892 nan 8.290 nan 0.000 0.619 475 Q N -0.188 119.447 119.800 -0.276 0.000 2.394 475 Q HA 0.510 5.134 4.340 0.474 0.000 0.248 475 Q C 0.064 175.961 176.000 -0.172 0.000 0.992 475 Q CA 0.187 55.864 55.803 -0.210 0.000 0.888 475 Q CB 0.444 29.082 28.738 -0.167 0.000 1.257 475 Q HN 0.432 nan 8.270 nan 0.000 0.462 476 T N 2.144 116.616 114.554 -0.136 0.000 2.866 476 T HA 0.258 4.892 4.350 0.474 0.000 0.293 476 T C 1.122 175.744 174.700 -0.131 0.000 1.005 476 T CA 0.952 62.989 62.100 -0.105 0.000 1.162 476 T CB 0.029 68.855 68.868 -0.070 0.000 0.968 476 T HN 1.012 nan 8.240 nan 0.000 0.530 477 G N 2.447 111.180 108.800 -0.111 0.000 2.213 477 G HA2 -0.347 3.897 3.960 0.474 0.000 0.236 477 G HA3 -0.347 3.897 3.960 0.474 0.000 0.236 477 G C 1.225 176.034 174.900 -0.152 0.000 0.991 477 G CA 0.572 45.595 45.100 -0.128 0.000 0.629 477 G HN 0.985 nan 8.290 nan 0.000 0.517 478 S N 0.036 115.646 115.700 -0.150 0.000 2.474 478 S HA 0.373 5.127 4.470 0.474 0.000 0.235 478 S C 2.041 176.594 174.600 -0.078 0.000 0.997 478 S CA 1.464 59.588 58.200 -0.126 0.000 0.949 478 S CB 0.035 63.170 63.200 -0.109 0.000 0.766 478 S HN 2.430 nan 8.310 nan 0.000 0.517 479 G N 1.268 110.033 108.800 -0.059 0.000 2.237 479 G HA2 -0.174 4.070 3.960 0.474 0.000 0.153 479 G HA3 -0.174 4.070 3.960 0.474 0.000 0.153 479 G C 0.423 175.344 174.900 0.035 0.000 1.039 479 G CA 0.077 45.167 45.100 -0.015 0.000 0.719 479 G HN 0.492 nan 8.290 nan 0.000 0.491 480 K N -0.609 119.796 120.400 0.009 0.000 2.062 480 K HA 0.013 4.617 4.320 0.474 0.000 0.205 480 K C 2.410 179.015 176.600 0.008 0.000 1.051 480 K CA 1.607 57.898 56.287 0.005 0.000 0.941 480 K CB -0.174 32.326 32.500 0.001 0.000 0.719 480 K HN 0.240 nan 8.250 nan 0.000 0.440 481 T N 1.268 115.840 114.554 0.030 0.000 2.867 481 T HA -0.099 4.536 4.350 0.474 0.000 0.268 481 T C 1.378 176.083 174.700 0.009 0.000 1.057 481 T CA 0.813 62.925 62.100 0.021 0.000 1.136 481 T CB -0.254 68.636 68.868 0.037 0.000 0.874 481 T HN 0.179 nan 8.240 nan 0.000 0.466 482 F N 2.040 121.939 119.950 -0.084 0.000 2.102 482 F HA -0.148 4.661 4.527 0.471 0.000 0.298 482 F C 2.433 178.153 175.800 -0.133 0.000 1.105 482 F CA 1.310 59.254 58.000 -0.094 0.000 1.239 482 F CB -0.621 38.331 39.000 -0.079 0.000 0.991 482 F HN 0.034 nan 8.300 nan 0.000 0.474 483 T N 0.834 115.392 114.554 0.005 0.000 2.777 483 T HA -0.148 4.486 4.350 0.474 0.000 0.266 483 T C 1.951 176.487 174.700 -0.274 0.000 1.040 483 T CA 1.570 63.567 62.100 -0.172 0.000 1.141 483 T CB -0.081 68.649 68.868 -0.229 0.000 0.868 483 T HN 0.135 nan 8.240 nan 0.000 0.444 484 M N 0.251 119.726 119.600 -0.209 0.000 2.216 484 M HA 0.271 5.035 4.480 0.474 0.000 0.264 484 M C 1.812 177.968 176.300 -0.240 0.000 1.080 484 M CA 1.313 56.492 55.300 -0.202 0.000 1.153 484 M CB -0.842 31.686 32.600 -0.121 0.000 1.356 484 M HN 0.184 nan 8.290 nan 0.000 0.432 485 L N -0.495 120.594 121.223 -0.222 0.000 2.766 485 L HA 0.171 4.795 4.340 0.474 0.000 0.242 485 L C 0.309 177.012 176.870 -0.278 0.000 1.136 485 L CA -0.403 54.294 54.840 -0.238 0.000 0.933 485 L CB -0.113 41.858 42.059 -0.146 0.000 1.241 485 L HN 0.210 nan 8.230 nan 0.000 0.522 486 N N 2.181 120.641 118.700 -0.399 0.000 2.411 486 N HA 0.022 5.046 4.740 0.474 0.000 0.265 486 N C -2.379 172.920 175.510 -0.352 0.000 1.266 486 N CA -1.037 51.719 53.050 -0.490 0.000 0.889 486 N CB 0.539 38.446 38.487 -0.967 0.000 1.069 486 N HN -0.148 nan 8.380 nan 0.000 0.476 487 P HA -0.023 nan 4.420 nan 0.000 0.261 487 P C 0.926 178.104 177.300 -0.204 0.000 1.165 487 P CA 0.961 63.945 63.100 -0.193 0.000 0.759 487 P CB 0.206 31.826 31.700 -0.133 0.000 0.772 488 G N 3.264 111.948 108.800 -0.193 0.000 2.494 488 G HA2 -0.371 3.873 3.960 0.474 0.000 0.252 488 G HA3 -0.371 3.873 3.960 0.474 0.000 0.252 488 G C 1.169 175.932 174.900 -0.229 0.000 1.025 488 G CA 0.912 45.900 45.100 -0.188 0.000 0.638 488 G HN 0.464 nan 8.290 nan 0.000 0.544 489 D N 1.150 121.393 120.400 -0.262 0.000 2.149 489 D HA 0.172 5.096 4.640 0.474 0.000 0.206 489 D C 2.089 178.194 176.300 -0.326 0.000 0.967 489 D CA 1.061 54.887 54.000 -0.290 0.000 0.848 489 D CB -0.921 39.664 40.800 -0.358 0.000 0.998 489 D HN 0.646 nan 8.370 nan 0.000 0.474 490 G N 1.301 109.881 108.800 -0.366 0.000 2.707 490 G HA2 -0.071 4.173 3.960 0.474 0.000 0.231 490 G HA3 -0.071 4.173 3.960 0.474 0.000 0.231 490 G C 1.369 176.090 174.900 -0.299 0.000 1.246 490 G CA -0.477 44.414 45.100 -0.348 0.000 0.852 490 G HN 0.108 nan 8.290 nan 0.000 0.584 491 I N 1.092 121.517 120.570 -0.241 0.000 2.286 491 I HA -0.163 4.291 4.170 0.474 0.000 0.248 491 I C 2.635 178.642 176.117 -0.182 0.000 1.115 491 I CA 1.165 62.388 61.300 -0.129 0.000 1.392 491 I CB -0.599 37.345 38.000 -0.093 0.000 1.065 491 I HN 0.508 nan 8.210 nan 0.000 0.418 492 I N 1.188 121.587 120.570 -0.284 0.000 2.110 492 I HA -0.188 4.267 4.170 0.474 0.000 0.236 492 I C -0.242 175.643 176.117 -0.387 0.000 1.068 492 I CA 1.627 62.686 61.300 -0.401 0.000 1.333 492 I CB -1.883 35.755 38.000 -0.603 0.000 1.054 492 I HN 0.106 nan 8.210 nan 0.000 0.402 493 P HA -0.152 nan 4.420 nan 0.000 0.216 493 P C 1.763 178.871 177.300 -0.319 0.000 1.157 493 P CA 1.731 64.643 63.100 -0.313 0.000 0.880 493 P CB -0.033 31.492 31.700 -0.291 0.000 0.791 494 S N -1.432 113.994 115.700 -0.455 0.000 2.402 494 S HA -0.106 4.648 4.470 0.474 0.000 0.229 494 S C 1.957 176.104 174.600 -0.756 0.000 1.021 494 S CA 1.618 59.354 58.200 -0.773 0.000 0.974 494 S CB -1.273 61.094 63.200 -1.387 0.000 0.800 494 S HN 0.265 nan 8.310 nan 0.000 0.484 495 T N 2.828 117.142 114.554 -0.399 0.000 2.777 495 T HA 0.007 4.641 4.350 0.474 0.000 0.266 495 T C 1.736 176.446 174.700 0.015 0.000 1.040 495 T CA 0.845 62.937 62.100 -0.013 0.000 1.141 495 T CB -0.244 68.665 68.868 0.068 0.000 0.868 495 T HN 0.227 nan 8.240 nan 0.000 0.444 496 I N 1.157 121.693 120.570 -0.056 0.000 2.127 496 I HA -0.140 4.314 4.170 0.474 0.000 0.241 496 I C 2.698 178.905 176.117 0.151 0.000 1.075 496 I CA 1.276 62.596 61.300 0.033 0.000 1.334 496 I CB -1.476 36.551 38.000 0.044 0.000 1.040 496 I HN 0.190 nan 8.210 nan 0.000 0.405 497 S N -0.446 115.304 115.700 0.083 0.000 2.365 497 S HA -0.278 4.476 4.470 0.474 0.000 0.225 497 S C 2.061 176.764 174.600 0.170 0.000 1.039 497 S CA 1.792 60.062 58.200 0.115 0.000 1.033 497 S CB -0.465 62.716 63.200 -0.031 0.000 0.887 497 S HN 0.525 nan 8.310 nan 0.000 0.447 498 H N 0.778 119.867 119.070 0.032 0.000 2.319 498 H HA 0.003 4.844 4.556 0.474 0.000 0.299 498 H C 1.812 177.274 175.328 0.224 0.000 1.092 498 H CA 1.928 58.077 56.048 0.168 0.000 1.302 498 H CB -0.302 29.658 29.762 0.329 0.000 1.373 498 H HN 0.374 nan 8.280 nan 0.000 0.497 499 I N -0.758 119.855 120.570 0.070 0.000 2.252 499 I HA -0.229 4.225 4.170 0.474 0.000 0.245 499 I C 1.726 177.718 176.117 -0.208 0.000 1.102 499 I CA 0.852 62.060 61.300 -0.154 0.000 1.385 499 I CB -0.365 37.434 38.000 -0.334 0.000 1.064 499 I HN 0.170 nan 8.210 nan 0.000 0.414 500 F N 0.941 120.900 119.950 0.015 0.000 2.134 500 F HA -0.243 4.568 4.527 0.474 0.000 0.299 500 F C 2.464 178.261 175.800 -0.005 0.000 1.097 500 F CA 1.618 59.621 58.000 0.005 0.000 1.264 500 F CB -0.999 38.001 39.000 -0.001 0.000 1.001 500 F HN 0.182 nan 8.300 nan 0.000 0.479 501 N N -0.543 118.244 118.700 0.145 0.000 2.061 501 N HA -0.270 4.755 4.740 0.474 0.000 0.193 501 N C 1.956 177.414 175.510 -0.087 0.000 1.030 501 N CA 1.958 55.002 53.050 -0.010 0.000 0.856 501 N CB -0.454 37.968 38.487 -0.109 0.000 1.023 501 N HN 0.350 nan 8.380 nan 0.000 0.424 502 W N 1.181 122.367 121.300 -0.189 0.000 2.381 502 W HA 0.099 5.044 4.660 0.474 0.000 0.301 502 W C 2.395 178.811 176.519 -0.172 0.000 1.205 502 W CA 0.150 57.362 57.345 -0.221 0.000 1.285 502 W CB -0.243 29.007 29.460 -0.350 0.000 1.133 502 W HN 0.039 nan 8.180 nan 0.000 0.521 503 I N 0.578 121.195 120.570 0.078 0.000 2.099 503 I HA -0.401 4.053 4.170 0.474 0.000 0.239 503 I C 2.192 178.402 176.117 0.156 0.000 1.066 503 I CA 1.397 62.727 61.300 0.051 0.000 1.324 503 I CB -0.694 37.313 38.000 0.011 0.000 1.037 503 I HN -0.016 nan 8.210 nan 0.000 0.401 504 N N 0.861 119.652 118.700 0.152 0.000 2.184 504 N HA -0.271 4.753 4.740 0.474 0.000 0.190 504 N C 1.736 177.298 175.510 0.087 0.000 1.011 504 N CA 1.366 54.489 53.050 0.122 0.000 0.867 504 N CB -0.379 38.165 38.487 0.096 0.000 0.993 504 N HN 0.429 nan 8.380 nan 0.000 0.433 505 K N 0.846 121.279 120.400 0.055 0.000 2.296 505 K HA 0.042 4.647 4.320 0.474 0.000 0.200 505 K C 1.656 178.329 176.600 0.122 0.000 1.048 505 K CA 0.313 56.617 56.287 0.029 0.000 0.966 505 K CB 0.116 32.550 32.500 -0.109 0.000 0.754 505 K HN 0.119 nan 8.250 nan 0.000 0.466 506 L N 0.751 122.093 121.223 0.198 0.000 2.509 506 L HA 0.020 4.644 4.340 0.474 0.000 0.222 506 L C 2.036 179.099 176.870 0.322 0.000 1.123 506 L CA 0.301 55.316 54.840 0.291 0.000 0.856 506 L CB -0.023 42.227 42.059 0.318 0.000 0.985 506 L HN 0.044 nan 8.230 nan 0.000 0.456 507 K N 0.125 120.669 120.400 0.241 0.000 2.063 507 K HA -0.204 4.400 4.320 0.474 0.000 0.208 507 K C 2.232 178.924 176.600 0.153 0.000 1.048 507 K CA 2.058 58.465 56.287 0.200 0.000 0.928 507 K CB -0.491 32.098 32.500 0.149 0.000 0.713 507 K HN 0.467 nan 8.250 nan 0.000 0.442 508 T N 0.182 114.814 114.554 0.129 0.000 2.737 508 T HA -0.141 4.493 4.350 0.474 0.000 0.269 508 T C 1.557 176.321 174.700 0.108 0.000 1.040 508 T CA 1.109 63.267 62.100 0.097 0.000 1.142 508 T CB -0.100 68.813 68.868 0.075 0.000 0.861 508 T HN 0.090 nan 8.240 nan 0.000 0.456 509 K N 1.305 121.809 120.400 0.173 0.000 2.551 509 K HA 0.239 4.844 4.320 0.474 0.000 0.192 509 K C 1.471 178.129 176.600 0.097 0.000 1.027 509 K CA 0.571 56.968 56.287 0.183 0.000 1.059 509 K CB -0.134 32.540 32.500 0.291 0.000 0.831 509 K HN 0.684 nan 8.250 nan 0.000 0.508 510 G N 1.177 110.016 108.800 0.066 0.000 2.132 510 G HA2 -0.213 4.031 3.960 0.474 0.000 0.228 510 G HA3 -0.213 4.031 3.960 0.474 0.000 0.228 510 G C -0.650 174.152 174.900 -0.164 0.000 1.000 510 G CA -0.374 44.682 45.100 -0.073 0.000 0.693 510 G HN 0.268 nan 8.290 nan 0.000 0.515 511 W N 0.136 121.459 121.300 0.039 0.000 2.469 511 W HA 0.603 5.548 4.660 0.475 0.000 0.320 511 W C -0.039 176.497 176.519 0.029 0.000 1.086 511 W CA -0.444 56.908 57.345 0.011 0.000 1.211 511 W CB 1.496 31.044 29.460 0.146 0.000 1.298 511 W HN 0.173 nan 8.180 nan 0.000 0.525 512 D N 2.163 122.674 120.400 0.185 0.000 2.629 512 D HA 0.335 5.259 4.640 0.474 0.000 0.250 512 D C -1.753 174.573 176.300 0.044 0.000 1.126 512 D CA -0.534 53.553 54.000 0.145 0.000 0.852 512 D CB 0.830 41.671 40.800 0.068 0.000 1.335 512 D HN 0.200 nan 8.370 nan 0.000 0.518 513 Y N 2.270 122.673 120.300 0.170 0.000 2.446 513 Y HA 0.463 5.297 4.550 0.474 0.000 0.345 513 Y C 0.045 176.010 175.900 0.107 0.000 0.984 513 Y CA -0.834 57.340 58.100 0.125 0.000 1.058 513 Y CB 1.838 40.327 38.460 0.048 0.000 1.220 513 Y HN 0.052 nan 8.280 nan 0.000 0.455 514 K N 2.665 123.215 120.400 0.251 0.000 2.259 514 K HA 0.682 5.286 4.320 0.474 0.000 0.252 514 K C -1.405 175.303 176.600 0.180 0.000 0.936 514 K CA -0.877 55.532 56.287 0.202 0.000 0.810 514 K CB 2.497 35.094 32.500 0.161 0.000 1.143 514 K HN 0.376 nan 8.250 nan 0.000 0.427 515 V N 2.623 122.631 119.914 0.157 0.000 2.444 515 V HA 0.349 4.753 4.120 0.474 0.000 0.294 515 V C -0.283 175.899 176.094 0.147 0.000 1.022 515 V CA -1.009 61.359 62.300 0.114 0.000 0.850 515 V CB 1.306 33.166 31.823 0.061 0.000 0.992 515 V HN 0.929 nan 8.190 nan 0.000 0.426 516 N N 2.837 121.634 118.700 0.161 0.000 2.312 516 N HA 0.865 5.889 4.740 0.474 0.000 0.296 516 N C -0.800 174.820 175.510 0.184 0.000 1.193 516 N CA -0.796 52.361 53.050 0.180 0.000 0.773 516 N CB 2.409 40.998 38.487 0.168 0.000 1.435 516 N HN 0.785 nan 8.380 nan 0.000 0.484 517 C N -0.645 118.717 119.300 0.103 0.000 2.985 517 C HA 0.744 5.489 4.460 0.474 0.000 0.314 517 C C -1.114 173.808 174.990 -0.113 0.000 1.215 517 C CA -0.692 58.288 59.018 -0.064 0.000 1.414 517 C CB 0.833 28.491 27.740 -0.136 0.000 1.842 517 C HN 0.897 nan 8.230 nan 0.000 0.477 518 E N 1.039 121.114 120.200 -0.209 0.000 2.281 518 E HA 0.818 5.453 4.350 0.474 0.000 0.262 518 E C -1.348 175.118 176.600 -0.223 0.000 0.933 518 E CA -0.403 55.922 56.400 -0.125 0.000 0.809 518 E CB 1.743 31.446 29.700 0.005 0.000 1.242 518 E HN 0.614 nan 8.360 nan 0.000 0.418 519 F N 2.862 122.644 119.950 -0.279 0.000 2.941 519 F HA 0.433 5.242 4.527 0.471 0.000 0.359 519 F C -1.506 174.242 175.800 -0.086 0.000 1.231 519 F CA -1.175 56.685 58.000 -0.234 0.000 1.089 519 F CB 0.353 39.258 39.000 -0.158 0.000 1.407 519 F HN 0.492 nan 8.300 nan 0.000 0.538 520 I N 1.956 122.477 120.570 -0.080 0.000 3.294 520 I HA 0.795 5.249 4.170 0.474 0.000 0.311 520 I C -1.566 174.432 176.117 -0.199 0.000 1.111 520 I CA -0.966 60.205 61.300 -0.215 0.000 0.976 520 I CB 2.650 40.587 38.000 -0.104 0.000 1.260 520 I HN 0.561 nan 8.210 nan 0.000 0.474 521 E N 2.471 122.597 120.200 -0.124 0.000 2.292 521 E HA 0.534 5.168 4.350 0.474 0.000 0.272 521 E C -1.640 174.998 176.600 0.063 0.000 0.881 521 E CA -0.892 55.498 56.400 -0.016 0.000 0.754 521 E CB 2.589 32.274 29.700 -0.025 0.000 1.201 521 E HN 0.615 nan 8.360 nan 0.000 0.425 522 I N 3.758 124.395 120.570 0.113 0.000 2.304 522 I HA 0.226 4.680 4.170 0.474 0.000 0.291 522 I C -1.193 174.963 176.117 0.064 0.000 1.018 522 I CA -0.848 60.512 61.300 0.101 0.000 1.260 522 I CB 0.343 38.431 38.000 0.146 0.000 1.390 522 I HN 0.631 nan 8.210 nan 0.000 0.475 523 Y N 7.672 127.949 120.300 -0.038 0.000 2.402 523 Y HA 0.308 5.142 4.550 0.472 0.000 0.325 523 Y C 0.410 176.298 175.900 -0.020 0.000 1.009 523 Y CA -0.831 57.235 58.100 -0.057 0.000 1.278 523 Y CB 0.472 38.963 38.460 0.052 0.000 1.105 523 Y HN 0.646 nan 8.280 nan 0.000 0.476 524 N N 4.605 122.890 118.700 -0.692 0.000 2.815 524 N HA -0.186 4.838 4.740 0.474 0.000 0.249 524 N C -0.517 174.852 175.510 -0.234 0.000 1.114 524 N CA 1.311 54.038 53.050 -0.538 0.000 0.717 524 N CB -0.507 37.584 38.487 -0.660 0.000 1.074 524 N HN 0.903 nan 8.380 nan 0.000 0.555 525 E N -2.847 117.264 120.200 -0.148 0.000 3.547 525 E HA -0.211 4.423 4.350 0.474 0.000 0.309 525 E C -0.563 176.040 176.600 0.005 0.000 0.855 525 E CA 0.819 57.193 56.400 -0.043 0.000 1.122 525 E CB -2.128 27.553 29.700 -0.031 0.000 1.569 525 E HN 0.732 nan 8.360 nan 0.000 0.429 526 N N 0.360 119.068 118.700 0.013 0.000 2.321 526 N HA 0.549 5.573 4.740 0.474 0.000 0.299 526 N C -0.053 175.519 175.510 0.102 0.000 1.048 526 N CA -0.646 52.446 53.050 0.070 0.000 0.836 526 N CB 1.607 40.145 38.487 0.084 0.000 1.269 526 N HN -0.057 nan 8.380 nan 0.000 0.486 527 I N 2.125 122.767 120.570 0.119 0.000 2.441 527 I HA 0.227 4.681 4.170 0.474 0.000 0.287 527 I C -0.436 175.732 176.117 0.085 0.000 1.049 527 I CA -0.522 60.829 61.300 0.085 0.000 1.381 527 I CB 0.930 38.962 38.000 0.053 0.000 1.409 527 I HN 0.140 nan 8.210 nan 0.000 0.523 528 V N 5.015 124.922 119.914 -0.011 0.000 2.638 528 V HA 0.231 4.635 4.120 0.474 0.000 0.306 528 V C -0.528 175.473 176.094 -0.155 0.000 1.052 528 V CA -0.741 61.540 62.300 -0.032 0.000 0.885 528 V CB 2.060 33.905 31.823 0.037 0.000 0.999 528 V HN 0.590 nan 8.190 nan 0.000 0.424 529 D N 3.534 123.829 120.400 -0.175 0.000 2.316 529 D HA 0.317 5.241 4.640 0.474 0.000 0.245 529 D C 0.645 176.872 176.300 -0.122 0.000 1.171 529 D CA -0.002 53.896 54.000 -0.169 0.000 0.856 529 D CB 1.453 42.180 40.800 -0.123 0.000 1.090 529 D HN 0.466 nan 8.370 nan 0.000 0.476 530 L N 3.526 124.631 121.223 -0.197 0.000 2.591 530 L HA 0.139 4.764 4.340 0.474 0.000 0.228 530 L C 1.240 178.092 176.870 -0.030 0.000 1.133 530 L CA 0.189 54.899 54.840 -0.217 0.000 0.880 530 L CB 0.152 41.820 42.059 -0.651 0.000 1.033 530 L HN 0.371 nan 8.230 nan 0.000 0.450 531 L N 0.683 121.916 121.223 0.016 0.000 2.965 531 L HA 0.225 4.849 4.340 0.474 0.000 0.254 531 L C 0.393 177.291 176.870 0.047 0.000 1.220 531 L CA -0.233 54.652 54.840 0.074 0.000 1.023 531 L CB -0.032 42.083 42.059 0.094 0.000 1.355 531 L HN 0.281 nan 8.230 nan 0.000 0.545 532 R N -1.494 119.023 120.500 0.029 0.000 2.532 532 R HA 0.688 5.313 4.340 0.474 0.000 0.295 532 R C -0.350 175.967 176.300 0.029 0.000 0.968 532 R CA -0.376 55.744 56.100 0.032 0.000 0.916 532 R CB 1.931 32.253 30.300 0.037 0.000 1.124 532 R HN -0.135 nan 8.270 nan 0.000 0.463 546 K N 2.748 122.898 120.400 -0.417 0.000 2.211 546 K HA 0.508 5.112 4.320 0.474 0.000 0.275 546 K C -0.766 175.601 176.600 -0.389 0.000 1.024 546 K CA -0.419 55.651 56.287 -0.362 0.000 0.887 546 K CB 0.665 33.078 32.500 -0.146 0.000 1.084 546 K HN 0.297 nan 8.250 nan 0.000 0.463 547 H N 2.872 121.951 119.070 0.016 0.000 2.551 547 H HA 0.295 5.136 4.556 0.474 0.000 0.321 547 H C -0.603 174.735 175.328 0.016 0.000 1.028 547 H CA -0.516 55.541 56.048 0.015 0.000 1.215 547 H CB 1.177 30.951 29.762 0.019 0.000 1.414 547 H HN 0.557 nan 8.280 nan 0.000 0.480 548 E N 2.782 123.047 120.200 0.109 0.000 2.212 548 E HA 0.397 5.031 4.350 0.474 0.000 0.268 548 E C 0.045 176.662 176.600 0.029 0.000 0.902 548 E CA -0.826 55.613 56.400 0.065 0.000 0.779 548 E CB 2.477 32.200 29.700 0.037 0.000 1.172 548 E HN 0.452 nan 8.360 nan 0.000 0.409 549 I N 3.074 123.642 120.570 -0.003 0.000 2.396 549 I HA 0.166 4.621 4.170 0.474 0.000 0.289 549 I C 0.136 176.117 176.117 -0.228 0.000 1.056 549 I CA -0.277 60.933 61.300 -0.150 0.000 1.365 549 I CB 0.200 38.054 38.000 -0.244 0.000 1.407 549 I HN 0.234 nan 8.210 nan 0.000 0.509 550 R N 5.815 126.177 120.500 -0.230 0.000 2.288 550 R HA 0.404 5.028 4.340 0.474 0.000 0.326 550 R C -0.663 175.541 176.300 -0.159 0.000 0.959 550 R CA -0.790 55.221 56.100 -0.149 0.000 0.834 550 R CB 1.173 31.447 30.300 -0.043 0.000 1.157 550 R HN 0.493 nan 8.270 nan 0.000 0.470 551 H N 0.968 120.049 119.070 0.019 0.000 2.473 551 H HA 0.222 5.061 4.556 0.472 0.000 0.327 551 H C -0.509 174.898 175.328 0.133 0.000 1.105 551 H CA -0.237 55.855 56.048 0.074 0.000 1.280 551 H CB 1.593 31.345 29.762 -0.016 0.000 1.450 551 H HN 0.394 nan 8.280 nan 0.000 0.492 552 D N 2.343 122.931 120.400 0.314 0.000 2.471 552 D HA 0.083 5.007 4.640 0.474 0.000 0.245 552 D C 0.137 176.458 176.300 0.035 0.000 1.116 552 D CA -0.425 53.649 54.000 0.124 0.000 0.853 552 D CB 1.239 42.058 40.800 0.031 0.000 1.123 552 D HN 0.473 nan 8.370 nan 0.000 0.540 553 Q N 2.218 122.039 119.800 0.036 0.000 2.378 553 Q HA -0.032 4.592 4.340 0.474 0.000 0.205 553 Q C 1.493 177.431 176.000 -0.104 0.000 0.954 553 Q CA 0.786 56.560 55.803 -0.049 0.000 0.901 553 Q CB 0.216 28.972 28.738 0.030 0.000 0.981 553 Q HN 0.524 nan 8.270 nan 0.000 0.483 554 E N 0.557 120.711 120.200 -0.077 0.000 2.072 554 E HA -0.113 4.521 4.350 0.474 0.000 0.190 554 E C 1.172 177.696 176.600 -0.126 0.000 0.982 554 E CA 1.728 58.077 56.400 -0.085 0.000 0.803 554 E CB 0.062 29.724 29.700 -0.063 0.000 0.755 554 E HN 0.355 nan 8.360 nan 0.000 0.453 555 T N -0.633 113.832 114.554 -0.148 0.000 3.051 555 T HA 0.103 4.737 4.350 0.474 0.000 0.255 555 T C 0.972 175.514 174.700 -0.264 0.000 1.085 555 T CA 0.861 62.854 62.100 -0.178 0.000 1.109 555 T CB -0.042 68.728 68.868 -0.163 0.000 0.921 555 T HN 0.337 nan 8.240 nan 0.000 0.488 556 K N 1.264 121.403 120.400 -0.435 0.000 3.117 556 K HA -0.156 4.448 4.320 0.474 0.000 0.269 556 K C 0.321 176.527 176.600 -0.657 0.000 1.098 556 K CA 1.217 56.905 56.287 -0.999 0.000 0.785 556 K CB -2.977 29.019 32.500 -0.839 0.000 1.242 556 K HN 0.847 nan 8.250 nan 0.000 0.491 557 T N -2.910 111.545 114.554 -0.165 0.000 2.932 557 T HA 0.836 5.470 4.350 0.474 0.000 0.289 557 T C 0.107 174.991 174.700 0.307 0.000 1.039 557 T CA -0.042 62.138 62.100 0.134 0.000 1.024 557 T CB 2.361 71.240 68.868 0.019 0.000 1.090 557 T HN 0.623 nan 8.240 nan 0.000 0.496 558 T N 0.997 115.730 114.554 0.299 0.000 2.906 558 T HA 0.755 5.390 4.350 0.474 0.000 0.295 558 T C -0.707 174.067 174.700 0.123 0.000 1.061 558 T CA -0.608 61.642 62.100 0.249 0.000 1.000 558 T CB 2.027 71.079 68.868 0.308 0.000 1.103 558 T HN 0.896 nan 8.240 nan 0.000 0.486 559 T N 1.200 115.777 114.554 0.038 0.000 2.864 559 T HA 0.758 5.392 4.350 0.474 0.000 0.299 559 T C -1.656 173.035 174.700 -0.016 0.000 1.166 559 T CA -0.584 61.527 62.100 0.018 0.000 1.007 559 T CB 0.834 69.702 68.868 0.000 0.000 1.219 559 T HN 0.487 nan 8.240 nan 0.000 0.506 560 I N 2.745 123.321 120.570 0.010 0.000 2.466 560 I HA 0.336 4.790 4.170 0.474 0.000 0.289 560 I C 0.564 176.715 176.117 0.057 0.000 1.026 560 I CA -1.024 60.288 61.300 0.021 0.000 1.078 560 I CB 2.286 40.295 38.000 0.015 0.000 1.249 560 I HN 0.718 nan 8.210 nan 0.000 0.429 561 T N 1.880 116.482 114.554 0.079 0.000 2.901 561 T HA 0.210 4.844 4.350 0.474 0.000 0.301 561 T C 0.634 175.452 174.700 0.197 0.000 1.012 561 T CA -0.217 61.940 62.100 0.095 0.000 1.135 561 T CB 0.626 69.527 68.868 0.055 0.000 0.936 561 T HN 0.757 nan 8.240 nan 0.000 0.539 562 N N -0.263 118.525 118.700 0.148 0.000 2.882 562 N HA -0.131 4.893 4.740 0.474 0.000 0.249 562 N C -0.646 175.003 175.510 0.232 0.000 1.079 562 N CA 0.504 53.665 53.050 0.185 0.000 0.800 562 N CB -1.676 36.884 38.487 0.122 0.000 1.124 562 N HN 0.590 nan 8.380 nan 0.000 0.557 563 V N 1.937 121.927 119.914 0.127 0.000 2.383 563 V HA 0.178 4.582 4.120 0.474 0.000 0.275 563 V C 0.828 176.942 176.094 0.033 0.000 1.036 563 V CA -0.204 62.111 62.300 0.025 0.000 0.889 563 V CB 1.557 33.353 31.823 -0.045 0.000 0.985 563 V HN 0.137 nan 8.190 nan 0.000 0.459 564 T N 4.393 118.965 114.554 0.030 0.000 2.871 564 T HA 0.074 4.708 4.350 0.474 0.000 0.296 564 T C 0.311 175.030 174.700 0.032 0.000 0.998 564 T CA 0.610 62.731 62.100 0.035 0.000 1.162 564 T CB 0.475 69.365 68.868 0.036 0.000 0.947 564 T HN 0.687 nan 8.240 nan 0.000 0.536 565 S N 1.622 117.346 115.700 0.039 0.000 2.537 565 S HA 0.623 5.377 4.470 0.474 0.000 0.301 565 S C -0.579 174.052 174.600 0.051 0.000 1.092 565 S CA -0.766 57.462 58.200 0.047 0.000 1.048 565 S CB 0.542 63.776 63.200 0.055 0.000 1.053 565 S HN 0.843 nan 8.310 nan 0.000 0.501 566 C N 3.477 122.811 119.300 0.057 0.000 2.626 566 C HA 0.542 5.286 4.460 0.474 0.000 0.310 566 C C -0.509 174.533 174.990 0.085 0.000 1.191 566 C CA -1.083 57.974 59.018 0.065 0.000 1.517 566 C CB 1.488 29.266 27.740 0.063 0.000 2.102 566 C HN 0.869 nan 8.230 nan 0.000 0.479 567 K N 2.264 122.715 120.400 0.086 0.000 2.297 567 K HA 0.498 5.103 4.320 0.474 0.000 0.286 567 K C -0.957 175.716 176.600 0.122 0.000 1.053 567 K CA 0.082 56.432 56.287 0.105 0.000 0.940 567 K CB 0.613 33.167 32.500 0.090 0.000 1.019 567 K HN 0.521 nan 8.250 nan 0.000 0.475 568 L N 4.028 125.354 121.223 0.172 0.000 2.277 568 L HA 0.193 4.817 4.340 0.474 0.000 0.284 568 L C 0.770 177.809 176.870 0.281 0.000 1.028 568 L CA -0.111 54.867 54.840 0.230 0.000 0.835 568 L CB 0.964 43.222 42.059 0.333 0.000 1.215 568 L HN 0.739 nan 8.230 nan 0.000 0.425 569 E N 1.483 121.763 120.200 0.133 0.000 2.481 569 E HA 0.119 4.753 4.350 0.474 0.000 0.198 569 E C -0.309 176.176 176.600 -0.191 0.000 1.027 569 E CA 0.036 56.482 56.400 0.077 0.000 0.900 569 E CB 0.907 30.638 29.700 0.051 0.000 0.993 569 E HN 0.643 nan 8.360 nan 0.000 0.482 570 S N -0.535 114.962 115.700 -0.339 0.000 2.586 570 S HA 0.133 4.887 4.470 0.474 0.000 0.277 570 S C 0.323 174.667 174.600 -0.428 0.000 1.131 570 S CA -0.906 56.907 58.200 -0.645 0.000 0.848 570 S CB 1.338 64.334 63.200 -0.341 0.000 1.091 570 S HN -0.006 nan 8.310 nan 0.000 0.453 571 E N 1.591 121.508 120.200 -0.472 0.000 2.086 571 E HA -0.262 4.372 4.350 0.474 0.000 0.200 571 E C 1.348 177.889 176.600 -0.098 0.000 1.012 571 E CA 1.999 58.304 56.400 -0.158 0.000 0.812 571 E CB -0.424 29.200 29.700 -0.127 0.000 0.743 571 E HN 0.852 nan 8.360 nan 0.000 0.453 572 E N 0.819 120.946 120.200 -0.122 0.000 2.171 572 E HA -0.219 4.415 4.350 0.474 0.000 0.197 572 E C 2.064 178.633 176.600 -0.051 0.000 0.997 572 E CA 1.143 57.493 56.400 -0.082 0.000 0.810 572 E CB -0.255 29.392 29.700 -0.088 0.000 0.738 572 E HN 0.311 nan 8.360 nan 0.000 0.467 573 M N 0.404 119.974 119.600 -0.049 0.000 2.086 573 M HA -0.158 4.607 4.480 0.474 0.000 0.261 573 M C 2.281 178.594 176.300 0.022 0.000 1.067 573 M CA 1.284 56.580 55.300 -0.008 0.000 1.116 573 M CB -0.021 32.583 32.600 0.005 0.000 1.348 573 M HN 0.067 nan 8.290 nan 0.000 0.407 574 V N 0.466 120.400 119.914 0.033 0.000 2.725 574 V HA -0.187 4.217 4.120 0.474 0.000 0.247 574 V C 1.963 178.064 176.094 0.011 0.000 1.058 574 V CA 1.694 64.027 62.300 0.056 0.000 1.080 574 V CB -0.663 31.221 31.823 0.101 0.000 0.713 574 V HN 0.574 nan 8.190 nan 0.000 0.465 575 E N 1.225 121.411 120.200 -0.022 0.000 2.324 575 E HA -0.301 4.333 4.350 0.474 0.000 0.205 575 E C 1.984 178.566 176.600 -0.030 0.000 1.031 575 E CA 2.370 58.742 56.400 -0.047 0.000 0.836 575 E CB -0.711 28.953 29.700 -0.060 0.000 0.742 575 E HN 0.687 nan 8.360 nan 0.000 0.491 576 I N 0.472 121.037 120.570 -0.008 0.000 2.277 576 I HA -0.167 4.287 4.170 0.474 0.000 0.243 576 I C 2.157 178.285 176.117 0.019 0.000 1.094 576 I CA 1.094 62.396 61.300 0.003 0.000 1.393 576 I CB -0.066 37.941 38.000 0.011 0.000 1.078 576 I HN 0.159 nan 8.210 nan 0.000 0.417 577 I N 1.423 122.017 120.570 0.041 0.000 2.163 577 I HA -0.319 4.135 4.170 0.474 0.000 0.243 577 I C 2.581 178.736 176.117 0.063 0.000 1.085 577 I CA 1.434 62.783 61.300 0.081 0.000 1.347 577 I CB -0.794 37.279 38.000 0.121 0.000 1.044 577 I HN 0.257 nan 8.210 nan 0.000 0.408 578 L N 1.041 122.261 121.223 -0.005 0.000 2.187 578 L HA -0.263 4.361 4.340 0.474 0.000 0.213 578 L C 3.183 180.025 176.870 -0.046 0.000 1.100 578 L CA 1.831 56.627 54.840 -0.073 0.000 0.765 578 L CB -1.070 40.903 42.059 -0.143 0.000 0.904 578 L HN 0.379 nan 8.230 nan 0.000 0.437 579 K N 0.748 121.135 120.400 -0.022 0.000 1.980 579 K HA -0.131 4.474 4.320 0.474 0.000 0.208 579 K C 2.517 179.124 176.600 0.011 0.000 1.043 579 K CA 1.916 58.194 56.287 -0.015 0.000 0.938 579 K CB -1.249 31.244 32.500 -0.011 0.000 0.724 579 K HN 0.291 nan 8.250 nan 0.000 0.438 580 K N 0.520 120.940 120.400 0.033 0.000 2.013 580 K HA -0.109 4.496 4.320 0.474 0.000 0.225 580 K C 2.727 179.370 176.600 0.072 0.000 1.056 580 K CA 3.124 59.444 56.287 0.055 0.000 0.971 580 K CB -1.728 30.820 32.500 0.079 0.000 0.731 580 K HN 1.152 nan 8.250 nan 0.000 0.450 581 A N 1.387 124.278 122.820 0.118 0.000 1.894 581 A HA -0.382 4.222 4.320 0.474 0.000 0.220 581 A C 2.341 179.982 177.584 0.095 0.000 1.237 581 A CA 3.163 55.301 52.037 0.168 0.000 0.660 581 A CB -1.206 17.925 19.000 0.219 0.000 0.835 581 A HN 0.857 nan 8.150 nan 0.000 0.461 582 N N -1.057 117.665 118.700 0.038 0.000 2.120 582 N HA -0.205 4.819 4.740 0.474 0.000 0.188 582 N C 1.742 177.265 175.510 0.021 0.000 1.024 582 N CA 1.971 55.027 53.050 0.011 0.000 0.852 582 N CB -0.171 38.294 38.487 -0.036 0.000 1.003 582 N HN 0.420 nan 8.380 nan 0.000 0.424 583 K N 0.485 120.897 120.400 0.021 0.000 2.026 583 K HA -0.036 4.569 4.320 0.474 0.000 0.208 583 K C 2.162 178.778 176.600 0.026 0.000 1.048 583 K CA 1.663 57.962 56.287 0.020 0.000 0.929 583 K CB -1.117 31.393 32.500 0.017 0.000 0.713 583 K HN 0.225 nan 8.250 nan 0.000 0.439 584 L N 0.630 121.874 121.223 0.035 0.000 2.081 584 L HA -0.097 4.527 4.340 0.474 0.000 0.212 584 L C 2.251 179.143 176.870 0.036 0.000 1.080 584 L CA 2.521 57.383 54.840 0.036 0.000 0.754 584 L CB -1.301 40.787 42.059 0.048 0.000 0.893 584 L HN 0.326 nan 8.230 nan 0.000 0.433 585 R N 0.180 120.706 120.500 0.043 0.000 2.334 585 R HA 0.196 4.821 4.340 0.474 0.000 0.220 585 R C 1.248 177.566 176.300 0.031 0.000 0.917 585 R CA 0.526 56.649 56.100 0.039 0.000 1.073 585 R CB -0.044 30.286 30.300 0.050 0.000 1.056 585 R HN 0.795 nan 8.270 nan 0.000 0.506 586 S N -0.859 114.858 115.700 0.028 0.000 2.681 586 S HA 0.227 4.981 4.470 0.474 0.000 0.270 586 S C 1.459 176.070 174.600 0.019 0.000 1.209 586 S CA -0.009 58.206 58.200 0.026 0.000 0.988 586 S CB 1.309 64.524 63.200 0.025 0.000 1.006 586 S HN 0.222 nan 8.310 nan 0.000 0.558 587 T N -0.022 114.543 114.554 0.018 0.000 3.072 587 T HA 0.465 5.099 4.350 0.474 0.000 0.266 587 T C 0.934 175.641 174.700 0.011 0.000 1.127 587 T CA 0.791 62.898 62.100 0.012 0.000 1.107 587 T CB -0.987 67.887 68.868 0.011 0.000 0.910 587 T HN 1.304 nan 8.240 nan 0.000 0.513 588 A N 0.917 123.745 122.820 0.012 0.000 2.609 588 A HA 0.314 4.918 4.320 0.474 0.000 0.232 588 A C 1.932 179.520 177.584 0.008 0.000 1.041 588 A CA 0.589 52.632 52.037 0.010 0.000 0.753 588 A CB -0.176 18.831 19.000 0.011 0.000 0.966 588 A HN 0.328 nan 8.150 nan 0.000 0.510 589 S N 0.547 116.250 115.700 0.006 0.000 2.372 589 S HA -0.198 4.556 4.470 0.474 0.000 0.227 589 S C 2.078 176.680 174.600 0.003 0.000 1.044 589 S CA 2.415 60.617 58.200 0.004 0.000 1.050 589 S CB -0.399 62.803 63.200 0.003 0.000 0.901 589 S HN 1.138 nan 8.310 nan 0.000 0.447 590 T N -0.565 113.991 114.554 0.003 0.000 3.065 590 T HA 0.556 5.190 4.350 0.474 0.000 0.252 590 T C 0.709 175.410 174.700 0.002 0.000 1.099 590 T CA 0.457 62.558 62.100 0.001 0.000 1.063 590 T CB -0.158 68.710 68.868 0.001 0.000 0.948 590 T HN 0.372 nan 8.240 nan 0.000 0.506 591 A N 1.079 123.902 122.820 0.006 0.000 2.407 591 A HA 0.531 5.135 4.320 0.474 0.000 0.257 591 A C 0.780 178.369 177.584 0.007 0.000 1.131 591 A CA -0.260 51.783 52.037 0.009 0.000 0.803 591 A CB -0.001 19.007 19.000 0.014 0.000 1.083 591 A HN 0.313 nan 8.150 nan 0.000 0.512 592 S N -0.104 115.603 115.700 0.012 0.000 2.474 592 S HA 0.164 4.918 4.470 0.474 0.000 0.224 592 S C 1.029 175.646 174.600 0.029 0.000 1.209 592 S CA -0.456 57.751 58.200 0.012 0.000 1.212 592 S CB -0.636 62.563 63.200 -0.002 0.000 1.137 592 S HN 0.760 nan 8.310 nan 0.000 0.446 593 N N 1.403 120.115 118.700 0.020 0.000 2.381 593 N HA -0.095 4.929 4.740 0.474 0.000 0.182 593 N C 1.525 177.041 175.510 0.009 0.000 1.025 593 N CA 0.789 53.849 53.050 0.016 0.000 0.888 593 N CB 0.161 38.654 38.487 0.010 0.000 0.965 593 N HN 0.557 nan 8.380 nan 0.000 0.438 594 E N -0.114 120.096 120.200 0.016 0.000 2.097 594 E HA -0.263 4.371 4.350 0.474 0.000 0.196 594 E C 1.614 178.220 176.600 0.011 0.000 1.000 594 E CA 1.345 57.754 56.400 0.015 0.000 0.804 594 E CB -0.185 29.526 29.700 0.019 0.000 0.740 594 E HN 0.532 nan 8.360 nan 0.000 0.454 595 H N 0.044 119.059 119.070 -0.093 0.000 2.372 595 H HA 0.035 4.878 4.556 0.479 0.000 0.301 595 H C 2.102 177.352 175.328 -0.130 0.000 1.065 595 H CA 1.856 57.797 56.048 -0.178 0.000 1.364 595 H CB 0.033 29.644 29.762 -0.252 0.000 1.406 595 H HN -0.036 nan 8.280 nan 0.000 0.521 596 S N -0.677 114.957 115.700 -0.111 0.000 2.399 596 S HA -0.146 4.608 4.470 0.474 0.000 0.231 596 S C 2.279 176.822 174.600 -0.095 0.000 1.022 596 S CA 1.039 59.170 58.200 -0.115 0.000 0.983 596 S CB -0.212 62.986 63.200 -0.004 0.000 0.803 596 S HN 0.361 nan 8.310 nan 0.000 0.480 597 S N 1.313 116.970 115.700 -0.072 0.000 2.382 597 S HA 0.004 4.758 4.470 0.474 0.000 0.228 597 S C 1.696 176.269 174.600 -0.046 0.000 1.027 597 S CA 0.798 58.972 58.200 -0.044 0.000 0.991 597 S CB -0.086 63.095 63.200 -0.032 0.000 0.823 597 S HN 0.415 nan 8.310 nan 0.000 0.469 598 R N 1.394 121.844 120.500 -0.083 0.000 2.334 598 R HA 0.228 4.852 4.340 0.474 0.000 0.220 598 R C 0.373 176.649 176.300 -0.040 0.000 0.917 598 R CA 0.074 56.155 56.100 -0.032 0.000 1.073 598 R CB -0.292 30.046 30.300 0.064 0.000 1.056 598 R HN 0.466 nan 8.270 nan 0.000 0.506 599 S N -0.439 115.196 115.700 -0.108 0.000 2.627 599 S HA 0.459 5.214 4.470 0.474 0.000 0.283 599 S C -0.792 173.848 174.600 0.065 0.000 1.127 599 S CA -1.008 57.142 58.200 -0.084 0.000 0.863 599 S CB 1.806 64.928 63.200 -0.130 0.000 1.121 599 S HN 0.126 nan 8.310 nan 0.000 0.479 600 H N 0.966 120.068 119.070 0.053 0.000 2.562 600 H HA 0.630 5.464 4.556 0.464 0.000 0.314 600 H C -0.421 174.954 175.328 0.079 0.000 1.079 600 H CA -0.641 55.457 56.048 0.083 0.000 1.349 600 H CB 0.951 30.782 29.762 0.116 0.000 1.432 600 H HN 0.562 nan 8.280 nan 0.000 0.479 601 S N 3.971 119.806 115.700 0.225 0.000 2.437 601 S HA 0.485 5.239 4.470 0.474 0.000 0.305 601 S C 0.327 175.099 174.600 0.287 0.000 1.109 601 S CA -0.657 57.660 58.200 0.195 0.000 1.099 601 S CB 0.445 63.780 63.200 0.225 0.000 1.004 601 S HN 0.382 nan 8.310 nan 0.000 0.475 602 I N 3.116 123.862 120.570 0.293 0.000 2.389 602 I HA 0.417 4.872 4.170 0.474 0.000 0.288 602 I C -0.931 175.444 176.117 0.430 0.000 0.999 602 I CA -0.434 61.040 61.300 0.290 0.000 1.129 602 I CB 1.154 39.257 38.000 0.171 0.000 1.288 602 I HN 0.512 nan 8.210 nan 0.000 0.444 603 F N 7.520 127.572 119.950 0.170 0.000 2.347 603 F HA 0.573 5.383 4.527 0.471 0.000 0.366 603 F C -0.319 175.451 175.800 -0.050 0.000 1.107 603 F CA -0.607 57.407 58.000 0.024 0.000 1.058 603 F CB 0.621 39.487 39.000 -0.224 0.000 1.236 603 F HN 0.197 nan 8.300 nan 0.000 0.456 604 I N 7.392 127.801 120.570 -0.268 0.000 2.392 604 I HA 0.413 4.867 4.170 0.474 0.000 0.295 604 I C -0.388 175.495 176.117 -0.390 0.000 0.985 604 I CA -0.644 60.498 61.300 -0.263 0.000 1.221 604 I CB 1.612 39.476 38.000 -0.226 0.000 1.366 604 I HN 0.446 nan 8.210 nan 0.000 0.467 605 I N 5.325 125.666 120.570 -0.382 0.000 2.533 605 I HA 0.336 4.790 4.170 0.474 0.000 0.290 605 I C -0.700 175.129 176.117 -0.480 0.000 1.056 605 I CA -0.605 60.502 61.300 -0.322 0.000 1.057 605 I CB 2.138 40.099 38.000 -0.065 0.000 1.240 605 I HN 0.508 nan 8.210 nan 0.000 0.423 606 H N 6.549 125.568 119.070 -0.086 0.000 2.547 606 H HA 0.483 5.324 4.556 0.474 0.000 0.342 606 H C -1.234 173.959 175.328 -0.224 0.000 1.048 606 H CA -0.898 55.020 56.048 -0.216 0.000 1.204 606 H CB 2.220 31.875 29.762 -0.178 0.000 1.493 606 H HN 0.257 nan 8.280 nan 0.000 0.511 607 L N 2.814 123.905 121.223 -0.220 0.000 2.280 607 L HA 0.240 4.865 4.340 0.474 0.000 0.287 607 L C 0.104 176.947 176.870 -0.046 0.000 1.023 607 L CA -0.272 54.517 54.840 -0.084 0.000 0.819 607 L CB 1.427 43.432 42.059 -0.090 0.000 1.212 607 L HN 0.513 nan 8.230 nan 0.000 0.420 608 S N 1.508 117.297 115.700 0.148 0.000 2.498 608 S HA 0.819 5.573 4.470 0.474 0.000 0.324 608 S C 0.210 174.848 174.600 0.064 0.000 1.071 608 S CA -0.749 57.586 58.200 0.225 0.000 1.113 608 S CB 1.366 64.772 63.200 0.343 0.000 0.976 608 S HN 0.726 nan 8.310 nan 0.000 0.462 609 G N 1.693 110.420 108.800 -0.122 0.000 2.513 609 G HA2 0.645 4.889 3.960 0.474 0.000 0.317 609 G HA3 0.645 4.889 3.960 0.474 0.000 0.317 609 G C -0.681 174.227 174.900 0.013 0.000 1.277 609 G CA -0.803 43.891 45.100 -0.677 0.000 0.955 609 G HN 0.750 nan 8.290 nan 0.000 0.484 610 S N 0.755 116.456 115.700 0.001 0.000 2.570 610 S HA 0.731 5.485 4.470 0.474 0.000 0.286 610 S C -1.030 173.258 174.600 -0.520 0.000 1.099 610 S CA -1.115 56.957 58.200 -0.214 0.000 0.913 610 S CB 2.471 65.570 63.200 -0.169 0.000 1.085 610 S HN 0.601 nan 8.310 nan 0.000 0.480 611 N N -0.123 118.006 118.700 -0.951 0.000 2.500 611 N HA 0.532 5.556 4.740 0.474 0.000 0.291 611 N C 0.378 175.521 175.510 -0.611 0.000 1.092 611 N CA -0.308 52.142 53.050 -1.001 0.000 0.890 611 N CB 1.868 39.190 38.487 -1.943 0.000 1.466 611 N HN 0.712 nan 8.380 nan 0.000 0.507 612 A N 3.941 126.536 122.820 -0.375 0.000 1.855 612 A HA -0.015 4.589 4.320 0.474 0.000 0.215 612 A C 1.935 179.392 177.584 -0.211 0.000 1.191 612 A CA 2.116 54.012 52.037 -0.236 0.000 0.613 612 A CB -0.994 17.919 19.000 -0.146 0.000 0.829 612 A HN 0.754 nan 8.150 nan 0.000 0.442 613 K N -0.014 120.260 120.400 -0.209 0.000 2.589 613 K HA 0.002 4.606 4.320 0.474 0.000 0.195 613 K C 1.400 177.900 176.600 -0.167 0.000 1.040 613 K CA 2.069 58.262 56.287 -0.156 0.000 0.950 613 K CB -1.379 31.047 32.500 -0.123 0.000 0.781 613 K HN 0.898 nan 8.250 nan 0.000 0.486 614 T N -6.867 107.544 114.554 -0.238 0.000 3.010 614 T HA 0.360 4.994 4.350 0.474 0.000 0.253 614 T C 1.829 176.417 174.700 -0.188 0.000 0.939 614 T CA 1.000 62.977 62.100 -0.204 0.000 0.910 614 T CB 0.334 69.040 68.868 -0.270 0.000 1.226 614 T HN 1.290 nan 8.240 nan 0.000 0.508 615 G N 2.050 110.697 108.800 -0.255 0.000 2.162 615 G HA2 -0.036 4.209 3.960 0.474 0.000 0.260 615 G HA3 -0.036 4.209 3.960 0.474 0.000 0.260 615 G C 0.379 175.111 174.900 -0.279 0.000 0.976 615 G CA 0.121 45.106 45.100 -0.191 0.000 0.655 615 G HN 1.247 nan 8.290 nan 0.000 0.533 616 A N 0.407 122.966 122.820 -0.434 0.000 2.366 616 A HA 0.673 5.277 4.320 0.474 0.000 0.249 616 A C 0.318 177.438 177.584 -0.772 0.000 1.084 616 A CA 0.012 51.829 52.037 -0.367 0.000 0.794 616 A CB 0.327 19.270 19.000 -0.095 0.000 1.034 616 A HN 0.592 nan 8.150 nan 0.000 0.491 617 H N -0.036 119.124 119.070 0.150 0.000 2.717 617 H HA 0.614 5.454 4.556 0.473 0.000 0.366 617 H C -1.152 174.324 175.328 0.247 0.000 1.132 617 H CA -0.484 55.683 56.048 0.199 0.000 1.180 617 H CB 2.099 31.913 29.762 0.086 0.000 1.678 617 H HN 0.553 nan 8.280 nan 0.000 0.537 618 S N 1.598 117.485 115.700 0.311 0.000 2.548 618 S HA 0.363 5.117 4.470 0.474 0.000 0.276 618 S C -1.795 172.946 174.600 0.235 0.000 1.129 618 S CA -0.565 57.746 58.200 0.186 0.000 0.931 618 S CB 1.510 64.723 63.200 0.022 0.000 1.068 618 S HN 0.520 nan 8.310 nan 0.000 0.480 619 Y N 1.505 121.848 120.300 0.070 0.000 2.354 619 Y HA 0.643 5.477 4.550 0.473 0.000 0.330 619 Y C -0.118 175.819 175.900 0.063 0.000 1.011 619 Y CA -0.249 57.895 58.100 0.074 0.000 1.099 619 Y CB 1.564 40.055 38.460 0.052 0.000 1.179 619 Y HN 0.775 nan 8.280 nan 0.000 0.442 620 G N 2.611 111.212 108.800 -0.331 0.000 2.706 620 G HA2 0.561 4.805 3.960 0.474 0.000 0.297 620 G HA3 0.561 4.805 3.960 0.474 0.000 0.297 620 G C -1.594 173.155 174.900 -0.251 0.000 1.403 620 G CA -0.852 44.154 45.100 -0.157 0.000 0.954 620 G HN 0.468 nan 8.290 nan 0.000 0.500 621 T N 1.049 115.549 114.554 -0.091 0.000 2.856 621 T HA 0.618 5.252 4.350 0.474 0.000 0.283 621 T C -0.360 174.287 174.700 -0.089 0.000 1.008 621 T CA -0.287 61.756 62.100 -0.094 0.000 0.997 621 T CB 1.417 70.325 68.868 0.068 0.000 0.992 621 T HN 0.328 nan 8.240 nan 0.000 0.454 622 L N 3.507 124.645 121.223 -0.143 0.000 2.333 622 L HA 0.521 5.146 4.340 0.474 0.000 0.280 622 L C -0.477 176.334 176.870 -0.098 0.000 1.004 622 L CA -0.858 53.923 54.840 -0.098 0.000 0.820 622 L CB 1.259 43.270 42.059 -0.080 0.000 1.247 622 L HN 0.614 nan 8.230 nan 0.000 0.416 623 N N 4.733 123.379 118.700 -0.090 0.000 2.479 623 N HA 0.545 5.569 4.740 0.474 0.000 0.261 623 N C -1.304 174.120 175.510 -0.143 0.000 0.979 623 N CA -0.472 52.522 53.050 -0.094 0.000 0.930 623 N CB 1.445 39.877 38.487 -0.092 0.000 1.172 623 N HN 0.394 nan 8.380 nan 0.000 0.499 624 L N 2.038 123.232 121.223 -0.048 0.000 2.264 624 L HA 0.537 5.162 4.340 0.474 0.000 0.287 624 L C -0.666 176.187 176.870 -0.029 0.000 1.039 624 L CA -1.074 53.728 54.840 -0.063 0.000 0.829 624 L CB 0.624 42.665 42.059 -0.030 0.000 1.211 624 L HN 0.195 nan 8.230 nan 0.000 0.427 625 V N 1.304 121.145 119.914 -0.123 0.000 2.394 625 V HA 0.214 4.618 4.120 0.474 0.000 0.282 625 V C -0.234 175.921 176.094 0.100 0.000 1.031 625 V CA -0.413 61.892 62.300 0.008 0.000 0.881 625 V CB 1.849 33.678 31.823 0.009 0.000 0.982 625 V HN 0.590 nan 8.190 nan 0.000 0.451 626 D N 5.000 125.477 120.400 0.129 0.000 2.499 626 D HA 0.339 5.263 4.640 0.474 0.000 0.225 626 D C 0.170 176.551 176.300 0.135 0.000 1.124 626 D CA -0.244 53.827 54.000 0.118 0.000 0.938 626 D CB 0.281 41.149 40.800 0.113 0.000 1.014 626 D HN 0.421 nan 8.370 nan 0.000 0.517 627 L N 1.398 122.688 121.223 0.111 0.000 2.492 627 L HA 0.195 4.819 4.340 0.474 0.000 0.280 627 L C 1.207 178.165 176.870 0.148 0.000 1.240 627 L CA -0.487 54.388 54.840 0.059 0.000 0.831 627 L CB 0.243 42.302 42.059 -0.001 0.000 1.100 627 L HN 0.320 nan 8.230 nan 0.000 0.505 628 A N 1.510 124.545 122.820 0.358 0.000 2.386 628 A HA 0.453 5.058 4.320 0.474 0.000 0.248 628 A C 0.642 178.237 177.584 0.017 0.000 1.082 628 A CA 0.064 52.219 52.037 0.197 0.000 0.789 628 A CB 0.149 19.252 19.000 0.173 0.000 1.025 628 A HN 0.827 nan 8.150 nan 0.000 0.490 629 G N 0.261 109.036 108.800 -0.042 0.000 2.321 629 G HA2 0.305 4.549 3.960 0.474 0.000 0.237 629 G HA3 0.305 4.549 3.960 0.474 0.000 0.237 629 G C 0.989 175.790 174.900 -0.164 0.000 1.282 629 G CA 0.390 45.418 45.100 -0.120 0.000 0.886 629 G HN 1.447 nan 8.290 nan 0.000 0.528 630 S N 0.869 116.390 115.700 -0.300 0.000 2.558 630 S HA 0.012 4.766 4.470 0.474 0.000 0.217 630 S C 0.914 175.430 174.600 -0.140 0.000 0.975 630 S CA 0.181 58.200 58.200 -0.303 0.000 0.912 630 S CB -0.094 62.696 63.200 -0.682 0.000 0.776 630 S HN 0.783 nan 8.310 nan 0.000 0.526 631 E N 2.185 122.319 120.200 -0.110 0.000 2.652 631 E HA -0.091 4.544 4.350 0.474 0.000 0.255 631 E C -0.109 176.477 176.600 -0.022 0.000 0.952 631 E CA -0.084 56.285 56.400 -0.053 0.000 0.947 631 E CB 0.268 29.945 29.700 -0.038 0.000 0.912 631 E HN 0.314 nan 8.360 nan 0.000 0.489 632 R N 3.452 123.951 120.500 -0.001 0.000 2.421 632 R HA 0.197 4.821 4.340 0.474 0.000 0.305 632 R C -0.137 176.171 176.300 0.013 0.000 1.039 632 R CA -0.139 55.969 56.100 0.014 0.000 1.003 632 R CB 0.190 30.506 30.300 0.026 0.000 0.959 632 R HN 0.735 nan 8.270 nan 0.000 0.427 633 I N 5.994 126.572 120.570 0.012 0.000 2.354 633 I HA 0.116 4.570 4.170 0.474 0.000 0.292 633 I C 0.643 176.769 176.117 0.015 0.000 0.989 633 I CA -0.684 60.623 61.300 0.012 0.000 1.188 633 I CB 1.256 39.261 38.000 0.010 0.000 1.342 633 I HN 0.969 nan 8.210 nan 0.000 0.457 634 N N 6.943 125.652 118.700 0.015 0.000 2.091 634 N HA -0.204 4.820 4.740 0.474 0.000 0.193 634 N C 0.778 176.296 175.510 0.013 0.000 1.021 634 N CA 1.307 54.366 53.050 0.015 0.000 0.862 634 N CB -0.468 38.028 38.487 0.014 0.000 1.018 634 N HN 0.540 nan 8.380 nan 0.000 0.429 635 V N 0.197 120.118 119.914 0.012 0.000 5.831 635 V HA -0.236 4.168 4.120 0.474 0.000 0.322 635 V C -0.010 176.090 176.094 0.010 0.000 0.451 635 V CA 0.851 63.158 62.300 0.011 0.000 0.687 635 V CB -2.724 29.105 31.823 0.010 0.000 0.395 635 V HN 1.051 nan 8.190 nan 0.000 1.284 642 R N 0.163 120.685 120.500 0.037 0.000 2.153 642 R HA 0.145 4.769 4.340 0.474 0.000 0.218 642 R C 2.075 178.388 176.300 0.022 0.000 1.072 642 R CA 0.553 56.677 56.100 0.039 0.000 0.990 642 R CB -0.096 30.225 30.300 0.035 0.000 0.889 642 R HN 0.240 nan 8.270 nan 0.000 0.452 643 L N 0.742 121.973 121.223 0.014 0.000 2.095 643 L HA -0.057 4.568 4.340 0.474 0.000 0.204 643 L C 2.763 179.631 176.870 -0.004 0.000 1.080 643 L CA 2.059 56.902 54.840 0.006 0.000 0.759 643 L CB -0.631 41.432 42.059 0.006 0.000 0.914 643 L HN -0.030 nan 8.230 nan 0.000 0.439 644 R N 0.249 120.745 120.500 -0.007 0.000 2.073 644 R HA -0.188 4.436 4.340 0.474 0.000 0.234 644 R C 2.183 178.453 176.300 -0.050 0.000 1.134 644 R CA 1.805 57.889 56.100 -0.027 0.000 0.952 644 R CB -1.681 28.603 30.300 -0.027 0.000 0.850 644 R HN 0.722 nan 8.270 nan 0.000 0.433 645 E N -0.118 120.060 120.200 -0.037 0.000 2.118 645 E HA -0.177 4.457 4.350 0.474 0.000 0.195 645 E C 1.956 178.531 176.600 -0.041 0.000 0.992 645 E CA 1.821 58.189 56.400 -0.054 0.000 0.804 645 E CB -0.249 29.478 29.700 0.045 0.000 0.741 645 E HN 0.515 nan 8.360 nan 0.000 0.458 646 T N 0.898 115.443 114.554 -0.015 0.000 2.701 646 T HA -0.177 4.457 4.350 0.474 0.000 0.263 646 T C 1.765 176.456 174.700 -0.016 0.000 1.040 646 T CA 1.800 63.894 62.100 -0.010 0.000 1.147 646 T CB -0.204 68.665 68.868 0.001 0.000 0.865 646 T HN 0.344 nan 8.240 nan 0.000 0.426 647 Q N 1.138 120.927 119.800 -0.018 0.000 2.226 647 Q HA -0.052 4.573 4.340 0.474 0.000 0.204 647 Q C 2.243 178.230 176.000 -0.022 0.000 0.975 647 Q CA 0.950 56.745 55.803 -0.014 0.000 0.866 647 Q CB -0.219 28.511 28.738 -0.013 0.000 0.915 647 Q HN 0.311 nan 8.270 nan 0.000 0.440 648 N N 0.885 119.556 118.700 -0.049 0.000 2.043 648 N HA -0.122 4.903 4.740 0.474 0.000 0.193 648 N C 1.674 177.156 175.510 -0.046 0.000 1.037 648 N CA 1.221 54.229 53.050 -0.070 0.000 0.851 648 N CB -0.147 38.254 38.487 -0.144 0.000 1.027 648 N HN 0.266 nan 8.380 nan 0.000 0.422 649 I N 1.259 121.802 120.570 -0.046 0.000 2.179 649 I HA -0.270 4.185 4.170 0.474 0.000 0.242 649 I C 1.745 177.889 176.117 0.045 0.000 1.088 649 I CA 0.840 62.135 61.300 -0.008 0.000 1.357 649 I CB -0.321 37.672 38.000 -0.013 0.000 1.051 649 I HN 0.139 nan 8.210 nan 0.000 0.409 650 N N 1.424 120.142 118.700 0.031 0.000 2.061 650 N HA -0.241 4.783 4.740 0.474 0.000 0.193 650 N C 2.059 177.606 175.510 0.061 0.000 1.030 650 N CA 2.357 55.436 53.050 0.048 0.000 0.856 650 N CB -0.639 37.869 38.487 0.035 0.000 1.023 650 N HN 0.419 nan 8.380 nan 0.000 0.424 651 K N 1.007 121.433 120.400 0.044 0.000 2.097 651 K HA -0.004 4.601 4.320 0.474 0.000 0.205 651 K C 2.342 178.986 176.600 0.074 0.000 1.050 651 K CA 1.472 57.788 56.287 0.048 0.000 0.938 651 K CB -1.134 31.382 32.500 0.027 0.000 0.718 651 K HN 0.259 nan 8.250 nan 0.000 0.442 652 S N 0.411 116.165 115.700 0.090 0.000 2.353 652 S HA -0.125 4.629 4.470 0.474 0.000 0.222 652 S C 2.128 176.827 174.600 0.165 0.000 1.035 652 S CA 1.592 59.886 58.200 0.157 0.000 1.025 652 S CB -0.349 62.986 63.200 0.224 0.000 0.902 652 S HN 0.505 nan 8.310 nan 0.000 0.440 653 L N 1.501 122.819 121.223 0.158 0.000 1.994 653 L HA -0.079 4.545 4.340 0.474 0.000 0.208 653 L C 3.008 179.987 176.870 0.181 0.000 1.071 653 L CA 1.601 56.521 54.840 0.135 0.000 0.745 653 L CB -0.970 41.168 42.059 0.131 0.000 0.892 653 L HN 0.532 nan 8.230 nan 0.000 0.431 654 S N -0.578 115.220 115.700 0.162 0.000 2.365 654 S HA -0.328 4.426 4.470 0.474 0.000 0.225 654 S C 2.254 176.914 174.600 0.100 0.000 1.039 654 S CA 1.676 59.965 58.200 0.148 0.000 1.033 654 S CB -1.054 62.200 63.200 0.091 0.000 0.887 654 S HN 0.558 nan 8.310 nan 0.000 0.447 655 C N 0.841 120.188 119.300 0.078 0.000 2.413 655 C HA 0.022 4.766 4.460 0.474 0.000 0.276 655 C C 2.591 177.600 174.990 0.031 0.000 1.248 655 C CA 1.057 60.102 59.018 0.045 0.000 1.742 655 C CB -1.773 26.001 27.740 0.057 0.000 2.017 655 C HN 0.727 nan 8.230 nan 0.000 0.481 656 L N 1.800 123.058 121.223 0.058 0.000 2.046 656 L HA 0.133 4.757 4.340 0.474 0.000 0.208 656 L C 2.456 179.339 176.870 0.021 0.000 1.077 656 L CA 2.596 57.441 54.840 0.008 0.000 0.747 656 L CB -1.388 40.637 42.059 -0.056 0.000 0.896 656 L HN 0.406 nan 8.230 nan 0.000 0.432 657 G N -1.310 107.573 108.800 0.138 0.000 2.408 657 G HA2 -0.229 4.015 3.960 0.474 0.000 0.217 657 G HA3 -0.229 4.015 3.960 0.474 0.000 0.217 657 G C 1.271 176.097 174.900 -0.124 0.000 1.150 657 G CA 0.716 45.782 45.100 -0.056 0.000 0.776 657 G HN 0.417 nan 8.290 nan 0.000 0.542 658 D N 0.365 120.724 120.400 -0.068 0.000 2.117 658 D HA -0.093 4.831 4.640 0.474 0.000 0.197 658 D C 2.754 179.006 176.300 -0.079 0.000 0.987 658 D CA 0.739 54.690 54.000 -0.082 0.000 0.829 658 D CB -0.294 40.466 40.800 -0.067 0.000 0.961 658 D HN 0.215 nan 8.370 nan 0.000 0.460 659 V N 1.727 121.578 119.914 -0.105 0.000 2.307 659 V HA -0.196 4.208 4.120 0.474 0.000 0.245 659 V C 2.492 178.515 176.094 -0.117 0.000 1.045 659 V CA 0.884 63.078 62.300 -0.176 0.000 1.024 659 V CB -0.237 31.463 31.823 -0.204 0.000 0.651 659 V HN 0.135 nan 8.190 nan 0.000 0.449 660 I N 0.392 120.912 120.570 -0.084 0.000 2.099 660 I HA -0.312 4.142 4.170 0.474 0.000 0.239 660 I C 2.448 178.524 176.117 -0.067 0.000 1.066 660 I CA 2.585 63.843 61.300 -0.069 0.000 1.324 660 I CB -1.751 36.191 38.000 -0.097 0.000 1.037 660 I HN 0.454 nan 8.210 nan 0.000 0.401 661 H N 1.255 120.229 119.070 -0.161 0.000 2.325 661 H HA -0.217 4.623 4.556 0.472 0.000 0.293 661 H C 2.187 177.450 175.328 -0.108 0.000 1.106 661 H CA 2.647 58.608 56.048 -0.145 0.000 1.247 661 H CB 0.039 29.701 29.762 -0.166 0.000 1.359 661 H HN 0.347 nan 8.280 nan 0.000 0.488 662 A N 0.304 123.148 122.820 0.040 0.000 1.933 662 A HA -0.094 4.510 4.320 0.474 0.000 0.218 662 A C 2.540 180.080 177.584 -0.073 0.000 1.175 662 A CA 1.460 53.493 52.037 -0.008 0.000 0.628 662 A CB -0.750 18.223 19.000 -0.045 0.000 0.814 662 A HN 0.496 nan 8.150 nan 0.000 0.444 663 L N -0.796 120.384 121.223 -0.071 0.000 2.131 663 L HA -0.110 4.514 4.340 0.474 0.000 0.210 663 L C 2.613 179.451 176.870 -0.052 0.000 1.092 663 L CA 0.986 55.807 54.840 -0.030 0.000 0.759 663 L CB -0.472 41.599 42.059 0.019 0.000 0.903 663 L HN 0.496 nan 8.230 nan 0.000 0.435 664 G N -1.666 107.066 108.800 -0.114 0.000 2.650 664 G HA2 -0.079 4.165 3.960 0.474 0.000 0.214 664 G HA3 -0.079 4.165 3.960 0.474 0.000 0.214 664 G C 0.719 175.526 174.900 -0.155 0.000 1.136 664 G CA -0.188 44.831 45.100 -0.135 0.000 0.789 664 G HN 0.145 nan 8.290 nan 0.000 0.536 665 Q N 0.239 119.939 119.800 -0.167 0.000 2.352 665 Q HA 0.227 4.851 4.340 0.474 0.000 0.260 665 Q C -1.235 174.723 176.000 -0.070 0.000 0.976 665 Q CA -2.573 53.152 55.803 -0.130 0.000 0.881 665 Q CB 1.588 30.267 28.738 -0.098 0.000 1.235 665 Q HN 0.044 nan 8.270 nan 0.000 0.419 666 P HA -0.139 nan 4.420 nan 0.000 0.218 666 P C -0.312 176.974 177.300 -0.024 0.000 1.146 666 P CA 1.300 64.379 63.100 -0.035 0.000 0.813 666 P CB 0.371 32.053 31.700 -0.029 0.000 0.778 667 D N -1.422 118.963 120.400 -0.025 0.000 2.943 667 D HA 0.176 5.100 4.640 0.474 0.000 0.347 667 D C 0.552 176.835 176.300 -0.028 0.000 1.305 667 D CA -0.226 53.761 54.000 -0.021 0.000 0.870 667 D CB -0.362 40.428 40.800 -0.017 0.000 1.081 667 D HN -0.255 nan 8.370 nan 0.000 0.492 668 S N -0.292 115.394 115.700 -0.025 0.000 2.562 668 S HA 0.045 4.799 4.470 0.474 0.000 0.221 668 S C 2.040 176.633 174.600 -0.011 0.000 0.975 668 S CA 0.979 59.166 58.200 -0.023 0.000 0.918 668 S CB 0.009 63.202 63.200 -0.013 0.000 0.772 668 S HN 0.721 nan 8.310 nan 0.000 0.531 669 T N 2.285 116.832 114.554 -0.011 0.000 2.496 669 T HA -0.010 4.625 4.350 0.474 0.000 0.254 669 T C 1.416 176.099 174.700 -0.029 0.000 1.161 669 T CA 1.947 64.045 62.100 -0.003 0.000 1.231 669 T CB -0.736 68.129 68.868 -0.005 0.000 0.866 669 T HN 0.435 nan 8.240 nan 0.000 0.396 670 K N 1.445 121.806 120.400 -0.064 0.000 2.997 670 K HA 0.671 5.275 4.320 0.474 0.000 0.249 670 K C 0.247 176.695 176.600 -0.253 0.000 1.284 670 K CA 0.301 56.508 56.287 -0.134 0.000 1.245 670 K CB -0.950 31.497 32.500 -0.088 0.000 1.670 670 K HN 1.023 nan 8.250 nan 0.000 0.385 671 R N 1.113 121.465 120.500 -0.246 0.000 2.711 671 R HA 0.584 5.208 4.340 0.474 0.000 0.284 671 R C -0.605 175.490 176.300 -0.342 0.000 0.968 671 R CA -0.772 55.167 56.100 -0.267 0.000 0.924 671 R CB -0.067 30.174 30.300 -0.099 0.000 1.162 671 R HN 0.717 nan 8.270 nan 0.000 0.465 672 H N 2.754 121.821 119.070 -0.005 0.000 3.015 672 H HA 0.272 5.111 4.556 0.472 0.000 0.268 672 H C -0.257 175.038 175.328 -0.054 0.000 1.113 672 H CA 0.055 56.095 56.048 -0.014 0.000 1.479 672 H CB 0.342 30.099 29.762 -0.008 0.000 1.493 672 H HN 0.420 nan 8.280 nan 0.000 0.486 673 I N 5.681 126.237 120.570 -0.025 0.000 2.382 673 I HA 0.150 4.605 4.170 0.474 0.000 0.285 673 I C -1.846 174.148 176.117 -0.205 0.000 1.007 673 I CA -2.078 59.093 61.300 -0.215 0.000 1.142 673 I CB 1.855 39.558 38.000 -0.495 0.000 1.289 673 I HN 0.220 nan 8.210 nan 0.000 0.453 674 P HA 0.043 nan 4.420 nan 0.000 0.277 674 P C 0.976 178.266 177.300 -0.018 0.000 1.617 674 P CA 0.096 63.160 63.100 -0.060 0.000 0.829 674 P CB -0.334 31.342 31.700 -0.041 0.000 1.774 675 F N 1.178 121.176 119.950 0.079 0.000 2.063 675 F HA -0.220 4.594 4.527 0.478 0.000 0.298 675 F C 2.254 178.150 175.800 0.161 0.000 1.109 675 F CA 1.661 59.728 58.000 0.111 0.000 1.212 675 F CB -0.872 38.190 39.000 0.103 0.000 0.973 675 F HN 0.058 nan 8.300 nan 0.000 0.480 676 R N 0.089 120.777 120.500 0.314 0.000 2.285 676 R HA -0.079 4.545 4.340 0.474 0.000 0.213 676 R C 1.648 177.970 176.300 0.037 0.000 1.068 676 R CA 0.668 56.827 56.100 0.098 0.000 1.004 676 R CB -0.609 29.674 30.300 -0.028 0.000 0.873 676 R HN 0.393 nan 8.270 nan 0.000 0.467 677 N N 1.025 119.773 118.700 0.079 0.000 2.364 677 N HA -0.080 4.944 4.740 0.474 0.000 0.183 677 N C 0.274 175.821 175.510 0.062 0.000 1.022 677 N CA 1.246 54.325 53.050 0.048 0.000 0.883 677 N CB 0.232 38.741 38.487 0.037 0.000 0.965 677 N HN 0.223 nan 8.380 nan 0.000 0.438 678 S N -1.438 114.331 115.700 0.115 0.000 2.556 678 S HA 0.408 5.163 4.470 0.474 0.000 0.271 678 S C 0.428 175.148 174.600 0.200 0.000 1.135 678 S CA -0.910 57.368 58.200 0.131 0.000 0.858 678 S CB 2.757 66.039 63.200 0.137 0.000 1.114 678 S HN -0.214 nan 8.310 nan 0.000 0.468 679 K N 0.130 120.640 120.400 0.184 0.000 2.103 679 K HA -0.021 4.583 4.320 0.474 0.000 0.207 679 K C 1.825 178.585 176.600 0.267 0.000 1.048 679 K CA 1.553 57.981 56.287 0.235 0.000 0.930 679 K CB -0.539 32.060 32.500 0.165 0.000 0.716 679 K HN 0.610 nan 8.250 nan 0.000 0.444 680 L N 0.329 121.705 121.223 0.255 0.000 1.994 680 L HA -0.209 4.415 4.340 0.474 0.000 0.208 680 L C 2.207 179.237 176.870 0.266 0.000 1.071 680 L CA 2.453 57.452 54.840 0.266 0.000 0.745 680 L CB -0.897 41.334 42.059 0.287 0.000 0.892 680 L HN 0.446 nan 8.230 nan 0.000 0.431 681 T N -3.837 110.883 114.554 0.277 0.000 2.985 681 T HA -0.208 4.426 4.350 0.474 0.000 0.266 681 T C 1.867 176.782 174.700 0.358 0.000 1.076 681 T CA 1.070 63.365 62.100 0.325 0.000 1.135 681 T CB -0.847 68.198 68.868 0.297 0.000 0.890 681 T HN 0.398 nan 8.240 nan 0.000 0.480 682 Y N 1.845 122.266 120.300 0.202 0.000 2.114 682 Y HA 0.089 4.922 4.550 0.470 0.000 0.284 682 Y C 2.213 178.219 175.900 0.177 0.000 1.143 682 Y CA 0.472 58.674 58.100 0.170 0.000 1.135 682 Y CB -0.730 37.828 38.460 0.162 0.000 0.980 682 Y HN 0.163 nan 8.280 nan 0.000 0.499 683 L N -0.189 121.072 121.223 0.064 0.000 2.013 683 L HA -0.247 4.377 4.340 0.474 0.000 0.212 683 L C 1.870 178.752 176.870 0.019 0.000 1.073 683 L CA 2.043 56.894 54.840 0.018 0.000 0.753 683 L CB -0.499 41.619 42.059 0.099 0.000 0.890 683 L HN 0.351 nan 8.230 nan 0.000 0.432 684 L N -0.622 120.631 121.223 0.050 0.000 2.591 684 L HA -0.070 4.555 4.340 0.474 0.000 0.228 684 L C 2.462 179.293 176.870 -0.064 0.000 1.133 684 L CA 0.039 54.908 54.840 0.049 0.000 0.880 684 L CB -0.354 41.809 42.059 0.174 0.000 1.033 684 L HN 0.404 nan 8.230 nan 0.000 0.450 685 Q N -0.011 119.607 119.800 -0.304 0.000 2.197 685 Q HA -0.287 4.338 4.340 0.474 0.000 0.211 685 Q C 1.595 177.293 176.000 -0.503 0.000 0.993 685 Q CA 2.174 57.550 55.803 -0.712 0.000 0.883 685 Q CB -0.749 27.224 28.738 -1.274 0.000 0.916 685 Q HN 0.424 nan 8.270 nan 0.000 0.418 686 Y N 0.881 121.016 120.300 -0.276 0.000 2.373 686 Y HA 0.080 4.916 4.550 0.476 0.000 0.293 686 Y C 2.328 178.199 175.900 -0.048 0.000 1.129 686 Y CA 0.536 58.539 58.100 -0.160 0.000 1.226 686 Y CB -0.119 38.274 38.460 -0.112 0.000 1.000 686 Y HN 0.117 nan 8.280 nan 0.000 0.549 687 S N -0.385 115.384 115.700 0.116 0.000 2.603 687 S HA 0.113 4.867 4.470 0.474 0.000 0.220 687 S C 1.603 176.279 174.600 0.126 0.000 0.967 687 S CA 0.432 58.700 58.200 0.114 0.000 0.920 687 S CB -0.166 63.086 63.200 0.088 0.000 0.773 687 S HN 0.322 nan 8.310 nan 0.000 0.529 688 L N 0.066 121.368 121.223 0.132 0.000 2.600 688 L HA 0.171 4.795 4.340 0.474 0.000 0.213 688 L C 1.243 178.230 176.870 0.195 0.000 1.045 688 L CA 0.176 55.138 54.840 0.202 0.000 0.863 688 L CB -0.497 41.762 42.059 0.333 0.000 1.189 688 L HN 0.193 nan 8.230 nan 0.000 0.484 689 T N -1.253 113.388 114.554 0.144 0.000 2.828 689 T HA 0.552 5.186 4.350 0.474 0.000 0.290 689 T C 0.853 175.622 174.700 0.115 0.000 1.019 689 T CA 0.133 62.322 62.100 0.148 0.000 1.031 689 T CB 1.566 70.487 68.868 0.088 0.000 1.001 689 T HN 0.459 nan 8.240 nan 0.000 0.531 690 G N 1.474 110.334 108.800 0.101 0.000 2.531 690 G HA2 -0.288 3.956 3.960 0.474 0.000 0.274 690 G HA3 -0.288 3.956 3.960 0.474 0.000 0.274 690 G C 0.450 175.402 174.900 0.087 0.000 1.159 690 G CA 0.389 45.532 45.100 0.072 0.000 0.969 690 G HN 0.750 nan 8.290 nan 0.000 0.554 691 D N 1.734 122.184 120.400 0.083 0.000 2.371 691 D HA 0.169 5.093 4.640 0.474 0.000 0.221 691 D C 1.585 178.029 176.300 0.240 0.000 0.986 691 D CA 1.039 55.132 54.000 0.155 0.000 0.899 691 D CB -0.345 40.496 40.800 0.067 0.000 0.902 691 D HN 0.454 nan 8.370 nan 0.000 0.530 692 S N 0.699 116.499 115.700 0.168 0.000 2.558 692 S HA 0.021 4.775 4.470 0.474 0.000 0.291 692 S C 0.414 175.082 174.600 0.114 0.000 1.306 692 S CA 0.186 58.479 58.200 0.156 0.000 1.056 692 S CB 0.935 64.214 63.200 0.131 0.000 0.836 692 S HN 0.058 nan 8.310 nan 0.000 0.504 693 K N 1.828 122.273 120.400 0.075 0.000 2.235 693 K HA 0.469 5.073 4.320 0.474 0.000 0.266 693 K C -0.674 175.943 176.600 0.027 0.000 0.980 693 K CA -0.375 55.922 56.287 0.018 0.000 0.849 693 K CB 1.617 34.084 32.500 -0.056 0.000 1.098 693 K HN 0.451 nan 8.250 nan 0.000 0.445 694 T N 3.019 117.596 114.554 0.038 0.000 2.807 694 T HA 0.375 5.009 4.350 0.474 0.000 0.279 694 T C -1.036 173.680 174.700 0.026 0.000 0.993 694 T CA -0.708 61.441 62.100 0.081 0.000 0.970 694 T CB 0.818 69.784 68.868 0.163 0.000 0.950 694 T HN 0.327 nan 8.240 nan 0.000 0.441 695 L N 4.290 125.533 121.223 0.033 0.000 2.349 695 L HA 0.702 5.327 4.340 0.474 0.000 0.278 695 L C -1.013 175.900 176.870 0.072 0.000 0.996 695 L CA -1.016 53.779 54.840 -0.075 0.000 0.825 695 L CB 1.564 43.549 42.059 -0.122 0.000 1.243 695 L HN 0.696 nan 8.230 nan 0.000 0.412 696 M N 4.907 124.504 119.600 -0.005 0.000 2.205 696 M HA 0.434 5.198 4.480 0.474 0.000 0.344 696 M C -1.809 174.552 176.300 0.101 0.000 1.085 696 M CA 0.083 55.484 55.300 0.169 0.000 1.001 696 M CB 1.188 33.877 32.600 0.150 0.000 1.626 696 M HN 0.402 nan 8.290 nan 0.000 0.442 697 F N 4.497 124.561 119.950 0.189 0.000 2.404 697 F HA 0.558 5.364 4.527 0.466 0.000 0.354 697 F C -0.630 175.291 175.800 0.201 0.000 1.122 697 F CA -0.400 57.718 58.000 0.197 0.000 1.080 697 F CB 1.482 40.592 39.000 0.184 0.000 1.131 697 F HN 0.282 nan 8.300 nan 0.000 0.471 698 V N 5.110 125.216 119.914 0.320 0.000 2.333 698 V HA 0.224 4.629 4.120 0.474 0.000 0.274 698 V C -0.586 175.640 176.094 0.219 0.000 1.028 698 V CA -0.816 61.650 62.300 0.277 0.000 0.851 698 V CB 0.879 32.828 31.823 0.210 0.000 1.000 698 V HN 0.618 nan 8.190 nan 0.000 0.456 699 N N 5.931 124.750 118.700 0.199 0.000 2.422 699 N HA 0.612 5.636 4.740 0.474 0.000 0.264 699 N C -0.455 175.081 175.510 0.044 0.000 1.063 699 N CA -0.299 52.820 53.050 0.116 0.000 0.959 699 N CB 1.023 39.550 38.487 0.066 0.000 1.087 699 N HN 0.752 nan 8.380 nan 0.000 0.483 700 I N -2.142 118.448 120.570 0.035 0.000 2.828 700 I HA 0.623 5.077 4.170 0.474 0.000 0.302 700 I C -0.288 175.831 176.117 0.003 0.000 1.101 700 I CA -1.082 60.225 61.300 0.011 0.000 1.031 700 I CB 2.171 40.188 38.000 0.028 0.000 1.231 700 I HN 0.295 nan 8.210 nan 0.000 0.427 701 S N 3.323 119.018 115.700 -0.010 0.000 2.584 701 S HA 0.569 5.323 4.470 0.474 0.000 0.273 701 S C -1.780 172.884 174.600 0.107 0.000 1.311 701 S CA -1.226 56.991 58.200 0.028 0.000 1.034 701 S CB 0.988 64.185 63.200 -0.005 0.000 0.939 701 S HN 0.696 nan 8.310 nan 0.000 0.513 702 P HA 0.223 nan 4.420 nan 0.000 0.259 702 P C -0.218 177.136 177.300 0.090 0.000 1.233 702 P CA -0.072 63.082 63.100 0.089 0.000 0.827 702 P CB 0.126 31.860 31.700 0.058 0.000 1.154 703 S N 0.246 116.014 115.700 0.114 0.000 2.580 703 S HA 0.139 4.893 4.470 0.474 0.000 0.274 703 S C 1.385 175.964 174.600 -0.036 0.000 1.329 703 S CA -0.162 58.053 58.200 0.025 0.000 1.036 703 S CB 0.573 63.757 63.200 -0.027 0.000 0.919 703 S HN 0.033 nan 8.310 nan 0.000 0.515 704 S N 2.201 117.866 115.700 -0.059 0.000 2.442 704 S HA -0.110 4.645 4.470 0.474 0.000 0.236 704 S C 1.925 176.450 174.600 -0.125 0.000 1.007 704 S CA 1.112 59.279 58.200 -0.054 0.000 0.965 704 S CB -0.313 62.868 63.200 -0.031 0.000 0.773 704 S HN 0.795 nan 8.310 nan 0.000 0.504 705 S N 1.076 116.607 115.700 -0.282 0.000 2.469 705 S HA -0.111 4.643 4.470 0.474 0.000 0.238 705 S C 0.769 175.062 174.600 -0.512 0.000 0.998 705 S CA 0.961 58.904 58.200 -0.429 0.000 0.957 705 S CB -0.392 62.478 63.200 -0.549 0.000 0.764 705 S HN 0.782 nan 8.310 nan 0.000 0.514 706 H N -1.018 118.058 119.070 0.011 0.000 2.662 706 H HA 0.422 5.263 4.556 0.474 0.000 0.268 706 H C 1.204 176.541 175.328 0.015 0.000 1.152 706 H CA -0.440 55.613 56.048 0.008 0.000 1.072 706 H CB 0.120 29.883 29.762 0.002 0.000 1.660 706 H HN 0.163 nan 8.280 nan 0.000 0.584 707 I N 1.261 121.876 120.570 0.075 0.000 2.300 707 I HA -0.318 4.136 4.170 0.474 0.000 0.252 707 I C 1.585 177.744 176.117 0.069 0.000 1.119 707 I CA 1.477 62.822 61.300 0.075 0.000 1.384 707 I CB -0.110 37.922 38.000 0.053 0.000 1.062 707 I HN 0.342 nan 8.210 nan 0.000 0.426 708 N N 0.269 119.006 118.700 0.062 0.000 2.135 708 N HA -0.148 4.876 4.740 0.474 0.000 0.186 708 N C 1.822 177.363 175.510 0.052 0.000 1.027 708 N CA 1.168 54.248 53.050 0.049 0.000 0.849 708 N CB -0.301 38.212 38.487 0.043 0.000 1.002 708 N HN 0.356 nan 8.380 nan 0.000 0.425 709 E N 0.671 120.911 120.200 0.067 0.000 2.077 709 E HA -0.055 4.579 4.350 0.474 0.000 0.193 709 E C 1.825 178.453 176.600 0.046 0.000 0.989 709 E CA 0.813 57.242 56.400 0.049 0.000 0.800 709 E CB -0.693 29.028 29.700 0.035 0.000 0.746 709 E HN 0.294 nan 8.360 nan 0.000 0.452 710 T N 1.496 116.088 114.554 0.064 0.000 2.778 710 T HA -0.141 4.494 4.350 0.474 0.000 0.269 710 T C 1.991 176.705 174.700 0.024 0.000 1.050 710 T CA 0.922 63.053 62.100 0.051 0.000 1.137 710 T CB -0.167 68.748 68.868 0.077 0.000 0.860 710 T HN 0.091 nan 8.240 nan 0.000 0.468 711 L N 0.766 122.004 121.223 0.026 0.000 2.156 711 L HA -0.021 4.603 4.340 0.474 0.000 0.208 711 L C 2.499 179.378 176.870 0.015 0.000 1.095 711 L CA 0.707 55.548 54.840 0.002 0.000 0.770 711 L CB -0.429 41.611 42.059 -0.032 0.000 0.914 711 L HN 0.156 nan 8.230 nan 0.000 0.439 712 N N -0.472 118.259 118.700 0.052 0.000 2.080 712 N HA -0.142 4.882 4.740 0.474 0.000 0.189 712 N C 2.043 177.649 175.510 0.161 0.000 1.036 712 N CA 1.515 54.626 53.050 0.101 0.000 0.846 712 N CB -0.419 38.127 38.487 0.098 0.000 1.015 712 N HN 0.117 nan 8.380 nan 0.000 0.423 713 S N 1.253 117.046 115.700 0.155 0.000 2.365 713 S HA -0.071 4.683 4.470 0.474 0.000 0.225 713 S C 2.050 176.768 174.600 0.197 0.000 1.039 713 S CA 0.969 59.330 58.200 0.269 0.000 1.033 713 S CB -0.326 62.968 63.200 0.156 0.000 0.887 713 S HN 0.264 nan 8.310 nan 0.000 0.447 714 L N 0.355 121.549 121.223 -0.049 0.000 2.313 714 L HA 0.048 4.672 4.340 0.474 0.000 0.214 714 L C 2.538 179.223 176.870 -0.308 0.000 1.119 714 L CA 0.786 55.424 54.840 -0.337 0.000 0.809 714 L CB -0.347 41.095 42.059 -1.029 0.000 0.933 714 L HN 0.153 nan 8.230 nan 0.000 0.449 715 R N -0.525 119.931 120.500 -0.074 0.000 2.075 715 R HA -0.104 4.520 4.340 0.474 0.000 0.226 715 R C 2.277 178.611 176.300 0.056 0.000 1.114 715 R CA 1.326 57.471 56.100 0.075 0.000 0.972 715 R CB -0.401 29.976 30.300 0.127 0.000 0.869 715 R HN 0.187 nan 8.270 nan 0.000 0.437 716 F N 1.718 121.655 119.950 -0.021 0.000 2.095 716 F HA -0.212 4.430 4.527 0.192 0.000 0.298 716 F C 2.224 177.942 175.800 -0.136 0.000 1.104 716 F CA 1.568 59.510 58.000 -0.096 0.000 1.232 716 F CB -0.440 38.453 39.000 -0.179 0.000 0.987 716 F HN -0.014 nan 8.300 nan 0.000 0.475 717 A N -0.362 122.521 122.820 0.105 0.000 1.883 717 A HA -0.200 4.404 4.320 0.474 0.000 0.217 717 A C 2.376 179.935 177.584 -0.041 0.000 1.186 717 A CA 2.195 54.286 52.037 0.090 0.000 0.624 717 A CB -1.401 17.810 19.000 0.351 0.000 0.822 717 A HN 0.479 nan 8.150 nan 0.000 0.444 718 S N -0.469 115.209 115.700 -0.036 0.000 2.368 718 S HA -0.108 4.647 4.470 0.474 0.000 0.225 718 S C 2.470 177.028 174.600 -0.069 0.000 1.030 718 S CA 2.085 60.261 58.200 -0.041 0.000 0.999 718 S CB -0.476 62.786 63.200 0.102 0.000 0.844 718 S HN 0.858 nan 8.310 nan 0.000 0.459 719 K N 1.378 121.704 120.400 -0.123 0.000 2.074 719 K HA -0.027 4.577 4.320 0.474 0.000 0.209 719 K C 2.303 178.869 176.600 -0.057 0.000 1.048 719 K CA 1.767 57.978 56.287 -0.128 0.000 0.926 719 K CB -1.972 30.370 32.500 -0.263 0.000 0.713 719 K HN 0.414 nan 8.250 nan 0.000 0.444 720 V N 1.166 120.935 119.914 -0.242 0.000 2.214 720 V HA -0.277 4.127 4.120 0.474 0.000 0.245 720 V C 2.571 178.591 176.094 -0.124 0.000 1.047 720 V CA 3.908 66.089 62.300 -0.198 0.000 0.998 720 V CB -1.877 29.762 31.823 -0.307 0.000 0.633 720 V HN 0.774 nan 8.190 nan 0.000 0.446 721 N N 0.647 119.286 118.700 -0.101 0.000 2.132 721 N HA -0.052 4.972 4.740 0.474 0.000 0.191 721 N C 1.647 177.095 175.510 -0.104 0.000 1.015 721 N CA 2.704 55.704 53.050 -0.083 0.000 0.864 721 N CB -1.042 37.411 38.487 -0.057 0.000 1.006 721 N HN 1.492 nan 8.380 nan 0.000 0.430 722 S N 0.000 115.650 115.700 -0.084 0.000 2.498 722 S HA 0.000 4.754 4.470 0.474 0.000 0.327 722 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 722 S CB 0.000 63.217 63.200 0.028 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517