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 1f9u_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 ENIVDLLXXX DATA SEQUENCE XXXXXXXXXX XKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANKL DATA SEQUENCE RSTASTASNE HSSRSHSIFI IHLSGSNAKT GAHSYGTLNL VDLAGSERXX DATA SEQUENCE XXXXXXXRLR ETQNIKKSLS CLGDVIHALG QPXXXXXHIP 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 4.044 3.960 0.141 0.000 0.244 385 G C 0.000 174.926 174.900 0.043 0.000 0.946 385 G CA 0.000 45.148 45.100 0.079 0.000 0.502 386 N N 0.913 119.620 118.700 0.012 0.000 2.520 386 N HA 0.416 5.240 4.740 0.141 0.000 0.273 386 N C -0.701 174.812 175.510 0.005 0.000 1.155 386 N CA 0.175 53.224 53.050 -0.002 0.000 0.967 386 N CB 0.743 39.212 38.487 -0.030 0.000 1.092 386 N HN 0.239 nan 8.380 nan 0.000 0.457 387 I N 3.714 124.287 120.570 0.005 0.000 2.418 387 I HA 0.344 4.598 4.170 0.141 0.000 0.287 387 I C 0.011 176.125 176.117 -0.006 0.000 1.008 387 I CA -0.572 60.732 61.300 0.008 0.000 1.104 387 I CB 1.466 39.470 38.000 0.006 0.000 1.264 387 I HN 0.268 nan 8.210 nan 0.000 0.438 388 R N 4.889 125.370 120.500 -0.032 0.000 2.803 388 R HA 0.763 5.187 4.340 0.141 0.000 0.276 388 R C -1.152 175.095 176.300 -0.089 0.000 0.978 388 R CA -0.903 55.163 56.100 -0.056 0.000 0.939 388 R CB 2.952 33.170 30.300 -0.137 0.000 1.179 388 R HN 0.307 nan 8.270 nan 0.000 0.472 389 V N 3.149 123.069 119.914 0.009 0.000 2.577 389 V HA 0.458 4.663 4.120 0.141 0.000 0.303 389 V C -1.218 174.986 176.094 0.184 0.000 1.042 389 V CA -0.884 61.452 62.300 0.059 0.000 0.872 389 V CB 1.720 33.674 31.823 0.220 0.000 0.998 389 V HN 0.504 nan 8.190 nan 0.000 0.423 390 Y N 2.100 122.251 120.300 -0.249 0.000 2.485 390 Y HA 0.681 5.315 4.550 0.140 0.000 0.345 390 Y C 0.234 175.743 175.900 -0.652 0.000 0.998 390 Y CA -1.694 56.130 58.100 -0.460 0.000 1.059 390 Y CB 1.862 39.901 38.460 -0.701 0.000 1.234 390 Y HN 0.766 nan 8.280 nan 0.000 0.461 391 C N 4.708 123.703 119.300 -0.508 0.000 2.411 391 C HA 0.776 5.320 4.460 0.141 0.000 0.330 391 C C -0.399 174.535 174.990 -0.093 0.000 1.224 391 C CA -0.546 58.156 59.018 -0.528 0.000 1.770 391 C CB 0.685 27.887 27.740 -0.897 0.000 2.297 391 C HN 0.930 nan 8.230 nan 0.000 0.507 392 R N 5.435 125.970 120.500 0.060 0.000 2.483 392 R HA 0.547 4.972 4.340 0.141 0.000 0.303 392 R C -1.391 174.990 176.300 0.135 0.000 0.987 392 R CA -0.431 55.809 56.100 0.233 0.000 0.881 392 R CB 0.943 31.491 30.300 0.413 0.000 1.177 392 R HN 0.847 nan 8.270 nan 0.000 0.451 393 I N 5.853 126.492 120.570 0.116 0.000 2.304 393 I HA 0.258 4.513 4.170 0.141 0.000 0.291 393 I C 0.765 176.917 176.117 0.059 0.000 1.018 393 I CA -0.622 60.722 61.300 0.073 0.000 1.260 393 I CB 0.953 38.993 38.000 0.067 0.000 1.390 393 I HN 0.433 nan 8.210 nan 0.000 0.475 394 R N 6.667 127.181 120.500 0.024 0.000 2.615 394 R HA 0.511 4.935 4.340 0.141 0.000 0.270 394 R C -2.715 173.565 176.300 -0.035 0.000 1.081 394 R CA -1.631 54.450 56.100 -0.032 0.000 1.154 394 R CB -0.285 29.964 30.300 -0.085 0.000 1.063 394 R HN 0.190 nan 8.270 nan 0.000 0.519 395 P HA 0.005 nan 4.420 nan 0.000 0.268 395 P C -0.718 176.557 177.300 -0.042 0.000 1.205 395 P CA 0.100 63.171 63.100 -0.049 0.000 0.771 395 P CB 0.779 32.434 31.700 -0.074 0.000 0.858 396 A N 4.006 126.818 122.820 -0.013 0.000 2.498 396 A HA 0.156 4.561 4.320 0.141 0.000 0.239 396 A C 0.188 177.765 177.584 -0.011 0.000 1.068 396 A CA -0.191 51.846 52.037 0.001 0.000 0.766 396 A CB -0.595 18.411 19.000 0.009 0.000 1.003 396 A HN 0.554 nan 8.150 nan 0.000 0.497 397 L N 3.743 124.966 121.223 -0.000 0.000 2.375 397 L HA 0.139 4.563 4.340 0.141 0.000 0.276 397 L C 0.777 177.647 176.870 0.000 0.000 1.162 397 L CA -0.143 54.693 54.840 -0.006 0.000 0.991 397 L CB -0.228 41.833 42.059 0.004 0.000 1.315 397 L HN 0.680 nan 8.230 nan 0.000 0.431 398 K N 2.066 122.463 120.400 -0.005 0.000 2.440 398 K HA -0.058 4.346 4.320 0.141 0.000 0.270 398 K C 0.678 177.277 176.600 -0.002 0.000 0.980 398 K CA 0.374 56.659 56.287 -0.003 0.000 0.953 398 K CB 0.265 32.763 32.500 -0.004 0.000 0.925 398 K HN 0.524 nan 8.250 nan 0.000 0.497 399 N N -0.124 118.574 118.700 -0.002 0.000 2.965 399 N HA -0.198 4.626 4.740 0.141 0.000 0.232 399 N C 0.005 175.514 175.510 -0.001 0.000 0.913 399 N CA 1.018 54.067 53.050 -0.002 0.000 0.981 399 N CB -0.641 37.845 38.487 -0.001 0.000 1.077 399 N HN 0.480 nan 8.380 nan 0.000 0.589 400 L N -1.157 120.065 121.223 -0.001 0.000 3.066 400 L HA 0.289 4.714 4.340 0.141 0.000 0.272 400 L C -0.315 176.549 176.870 -0.011 0.000 1.101 400 L CA 0.345 55.186 54.840 0.000 0.000 1.022 400 L CB 0.469 42.536 42.059 0.013 0.000 1.600 400 L HN 0.139 nan 8.230 nan 0.000 0.559 401 E N 0.475 120.667 120.200 -0.012 0.000 2.416 401 E HA 0.398 4.833 4.350 0.141 0.000 0.273 401 E C -1.288 175.298 176.600 -0.023 0.000 0.935 401 E CA -0.809 55.571 56.400 -0.033 0.000 0.784 401 E CB 2.172 31.860 29.700 -0.021 0.000 1.301 401 E HN 0.142 nan 8.360 nan 0.000 0.454 402 N N -0.845 117.836 118.700 -0.032 0.000 3.179 402 N HA 0.163 4.988 4.740 0.141 0.000 0.250 402 N C -1.093 174.407 175.510 -0.016 0.000 1.507 402 N CA -0.735 52.305 53.050 -0.017 0.000 0.883 402 N CB 1.763 40.241 38.487 -0.015 0.000 1.435 402 N HN 0.305 nan 8.380 nan 0.000 0.532 403 S N -0.638 115.061 115.700 -0.003 0.000 2.624 403 S HA 0.156 4.711 4.470 0.141 0.000 0.246 403 S C -0.249 174.355 174.600 0.006 0.000 1.072 403 S CA -0.466 57.737 58.200 0.005 0.000 1.045 403 S CB -0.498 62.712 63.200 0.017 0.000 0.851 403 S HN 0.442 nan 8.310 nan 0.000 0.480 404 D N 1.558 121.957 120.400 -0.001 0.000 2.218 404 D HA -0.061 4.663 4.640 0.141 0.000 0.204 404 D C 1.598 177.901 176.300 0.004 0.000 0.976 404 D CA 1.627 55.627 54.000 0.000 0.000 0.853 404 D CB -0.040 40.757 40.800 -0.004 0.000 0.939 404 D HN 0.651 nan 8.370 nan 0.000 0.481 405 T N -2.723 111.834 114.554 0.004 0.000 3.252 405 T HA 0.363 4.798 4.350 0.141 0.000 0.286 405 T C 0.270 174.983 174.700 0.022 0.000 1.013 405 T CA -0.479 61.627 62.100 0.011 0.000 0.914 405 T CB 0.052 68.924 68.868 0.006 0.000 1.131 405 T HN 0.041 nan 8.240 nan 0.000 0.529 406 S N 0.746 116.462 115.700 0.027 0.000 2.615 406 S HA 0.800 5.355 4.470 0.141 0.000 0.269 406 S C -1.869 172.758 174.600 0.046 0.000 1.161 406 S CA -1.084 57.142 58.200 0.044 0.000 0.817 406 S CB 2.079 65.311 63.200 0.053 0.000 1.131 406 S HN 0.430 nan 8.310 nan 0.000 0.467 407 L N 0.703 121.963 121.223 0.060 0.000 2.476 407 L HA 0.721 5.145 4.340 0.141 0.000 0.269 407 L C -1.968 174.950 176.870 0.080 0.000 0.965 407 L CA -0.541 54.334 54.840 0.058 0.000 0.845 407 L CB 1.381 43.467 42.059 0.044 0.000 1.259 407 L HN 0.865 nan 8.230 nan 0.000 0.403 408 I N 5.128 125.745 120.570 0.078 0.000 2.382 408 I HA 0.379 4.634 4.170 0.141 0.000 0.285 408 I C -0.504 175.662 176.117 0.082 0.000 1.007 408 I CA -0.320 61.038 61.300 0.098 0.000 1.142 408 I CB 1.391 39.450 38.000 0.097 0.000 1.289 408 I HN 0.664 nan 8.210 nan 0.000 0.453 409 N N 6.570 125.322 118.700 0.086 0.000 2.446 409 N HA 0.408 5.233 4.740 0.141 0.000 0.265 409 N C -1.370 174.185 175.510 0.076 0.000 0.975 409 N CA -0.422 52.668 53.050 0.067 0.000 0.928 409 N CB 1.754 40.271 38.487 0.050 0.000 1.160 409 N HN 0.230 nan 8.380 nan 0.000 0.495 410 V N 3.568 123.521 119.914 0.065 0.000 2.370 410 V HA 0.262 4.466 4.120 0.141 0.000 0.279 410 V C 0.073 176.193 176.094 0.043 0.000 1.029 410 V CA -0.778 61.561 62.300 0.065 0.000 0.870 410 V CB 0.950 32.809 31.823 0.059 0.000 0.984 410 V HN 0.695 nan 8.190 nan 0.000 0.451 411 N N 2.926 121.647 118.700 0.036 0.000 2.493 411 N HA 0.360 5.185 4.740 0.141 0.000 0.275 411 N C -0.189 175.330 175.510 0.015 0.000 1.186 411 N CA -0.822 52.237 53.050 0.015 0.000 0.978 411 N CB 1.010 39.494 38.487 -0.005 0.000 1.184 411 N HN 0.760 nan 8.380 nan 0.000 0.487 412 E N 0.433 120.642 120.200 0.015 0.000 2.392 412 E HA 0.046 4.480 4.350 0.141 0.000 0.259 412 E C -0.696 175.929 176.600 0.043 0.000 1.108 412 E CA -0.487 55.936 56.400 0.038 0.000 0.916 412 E CB 0.600 30.325 29.700 0.042 0.000 0.989 412 E HN 0.378 nan 8.360 nan 0.000 0.432 413 F N 1.715 121.634 119.950 -0.051 0.000 2.607 413 F HA -0.027 4.583 4.527 0.139 0.000 0.374 413 F C 0.128 175.907 175.800 -0.035 0.000 1.104 413 F CA 0.471 58.438 58.000 -0.053 0.000 1.296 413 F CB 0.529 39.484 39.000 -0.076 0.000 1.085 413 F HN 0.451 nan 8.300 nan 0.000 0.584 414 D N 4.931 124.952 120.400 -0.632 0.000 2.414 414 D HA 0.164 4.889 4.640 0.141 0.000 0.232 414 D C 0.343 176.432 176.300 -0.351 0.000 1.070 414 D CA -0.497 53.301 54.000 -0.337 0.000 0.839 414 D CB 0.764 41.404 40.800 -0.267 0.000 1.079 414 D HN 0.507 nan 8.370 nan 0.000 0.521 415 D N 2.989 123.387 120.400 -0.003 0.000 2.219 415 D HA -0.168 4.556 4.640 0.141 0.000 0.205 415 D C 1.234 177.540 176.300 0.011 0.000 0.970 415 D CA 0.439 54.507 54.000 0.112 0.000 0.851 415 D CB 0.151 41.038 40.800 0.146 0.000 0.943 415 D HN 0.531 nan 8.370 nan 0.000 0.488 416 N N 0.519 119.199 118.700 -0.034 0.000 2.166 416 N HA -0.103 4.721 4.740 0.141 0.000 0.186 416 N C 1.756 177.227 175.510 -0.064 0.000 1.019 416 N CA 0.822 53.849 53.050 -0.039 0.000 0.856 416 N CB 0.203 38.663 38.487 -0.045 0.000 0.993 416 N HN 0.001 nan 8.380 nan 0.000 0.426 417 S N -1.282 114.343 115.700 -0.124 0.000 2.355 417 S HA 0.169 4.724 4.470 0.141 0.000 0.216 417 S C 1.300 175.816 174.600 -0.140 0.000 1.037 417 S CA 1.179 59.290 58.200 -0.149 0.000 0.955 417 S CB 0.206 63.275 63.200 -0.218 0.000 0.877 417 S HN 0.615 nan 8.310 nan 0.000 0.488 418 G N 0.273 108.928 108.800 -0.242 0.000 2.192 418 G HA2 -0.184 3.860 3.960 0.141 0.000 0.193 418 G HA3 -0.184 3.860 3.960 0.141 0.000 0.193 418 G C 0.126 174.916 174.900 -0.184 0.000 0.999 418 G CA 0.122 45.185 45.100 -0.061 0.000 0.659 418 G HN 1.172 nan 8.290 nan 0.000 0.503 419 V N -2.698 116.919 119.914 -0.495 0.000 3.155 419 V HA 0.912 5.117 4.120 0.141 0.000 0.313 419 V C -0.423 175.307 176.094 -0.607 0.000 1.162 419 V CA -0.815 61.269 62.300 -0.361 0.000 1.048 419 V CB 1.949 33.677 31.823 -0.159 0.000 1.092 419 V HN 0.458 nan 8.190 nan 0.000 0.447 420 Q N 0.707 120.370 119.800 -0.227 0.000 2.330 420 Q HA 0.621 5.046 4.340 0.141 0.000 0.269 420 Q C -0.829 175.160 176.000 -0.020 0.000 1.022 420 Q CA -0.276 55.448 55.803 -0.132 0.000 0.796 420 Q CB 2.102 30.877 28.738 0.061 0.000 1.271 420 Q HN 1.047 nan 8.270 nan 0.000 0.450 421 S N 3.452 119.130 115.700 -0.037 0.000 2.651 421 S HA 0.842 5.397 4.470 0.141 0.000 0.291 421 S C -0.688 173.958 174.600 0.077 0.000 1.141 421 S CA -0.640 57.565 58.200 0.008 0.000 1.027 421 S CB 0.716 63.891 63.200 -0.042 0.000 1.043 421 S HN 0.663 nan 8.310 nan 0.000 0.530 422 M N 1.475 121.155 119.600 0.133 0.000 2.520 422 M HA 0.683 5.247 4.480 0.141 0.000 0.283 422 M C -1.942 174.468 176.300 0.183 0.000 1.237 422 M CA -0.643 54.761 55.300 0.174 0.000 0.885 422 M CB 2.093 34.846 32.600 0.255 0.000 1.727 422 M HN 0.450 nan 8.290 nan 0.000 0.468 423 E N 1.409 121.703 120.200 0.156 0.000 2.256 423 E HA 0.669 5.104 4.350 0.141 0.000 0.268 423 E C -1.515 175.190 176.600 0.176 0.000 0.877 423 E CA -1.073 55.408 56.400 0.135 0.000 0.757 423 E CB 3.320 33.052 29.700 0.053 0.000 1.183 423 E HN 0.514 nan 8.360 nan 0.000 0.418 424 V N 2.350 122.405 119.914 0.235 0.000 2.540 424 V HA 0.532 4.736 4.120 0.141 0.000 0.302 424 V C -0.453 175.768 176.094 0.211 0.000 1.035 424 V CA -0.500 61.954 62.300 0.256 0.000 0.873 424 V CB 1.982 34.034 31.823 0.381 0.000 0.992 424 V HN 0.745 nan 8.190 nan 0.000 0.428 425 T N 4.311 118.952 114.554 0.144 0.000 2.916 425 T HA 0.474 4.909 4.350 0.141 0.000 0.298 425 T C -0.676 174.081 174.700 0.096 0.000 1.031 425 T CA -0.870 61.279 62.100 0.082 0.000 0.993 425 T CB 1.812 70.693 68.868 0.023 0.000 1.045 425 T HN 0.520 nan 8.240 nan 0.000 0.454 426 K N 1.791 122.248 120.400 0.095 0.000 2.159 426 K HA 0.422 4.826 4.320 0.141 0.000 0.266 426 K C 0.979 177.607 176.600 0.047 0.000 0.975 426 K CA -0.753 55.584 56.287 0.083 0.000 0.865 426 K CB 1.896 34.461 32.500 0.107 0.000 1.087 426 K HN 0.426 nan 8.250 nan 0.000 0.446 427 I N 2.850 123.441 120.570 0.037 0.000 2.423 427 I HA -0.285 3.969 4.170 0.141 0.000 0.254 427 I C 1.240 177.368 176.117 0.019 0.000 1.151 427 I CA 1.754 63.068 61.300 0.023 0.000 1.421 427 I CB 0.145 38.156 38.000 0.018 0.000 1.079 427 I HN 0.576 nan 8.210 nan 0.000 0.431 428 Q N 0.264 120.079 119.800 0.025 0.000 2.466 428 Q HA 0.059 4.484 4.340 0.141 0.000 0.210 428 Q C 0.164 176.175 176.000 0.018 0.000 0.961 428 Q CA 0.415 56.230 55.803 0.021 0.000 0.953 428 Q CB -0.380 28.373 28.738 0.026 0.000 1.011 428 Q HN 0.431 nan 8.270 nan 0.000 0.516 429 N N -1.099 117.610 118.700 0.015 0.000 3.161 429 N HA -0.045 4.779 4.740 0.141 0.000 0.174 429 N C -0.265 175.237 175.510 -0.013 0.000 1.308 429 N CA 0.405 53.457 53.050 0.002 0.000 1.294 429 N CB -0.330 38.162 38.487 0.008 0.000 1.642 429 N HN 0.058 nan 8.380 nan 0.000 0.624 430 T N -2.680 111.867 114.554 -0.011 0.000 3.052 430 T HA -0.018 4.417 4.350 0.141 0.000 0.270 430 T C 1.588 176.265 174.700 -0.039 0.000 1.147 430 T CA 0.997 63.086 62.100 -0.020 0.000 1.089 430 T CB -0.004 68.858 68.868 -0.010 0.000 0.875 430 T HN 0.344 nan 8.240 nan 0.000 0.541 431 A N 0.590 123.385 122.820 -0.042 0.000 2.072 431 A HA 0.170 4.575 4.320 0.141 0.000 0.216 431 A C 1.515 179.047 177.584 -0.087 0.000 1.156 431 A CA 0.175 52.181 52.037 -0.053 0.000 0.701 431 A CB -0.252 18.725 19.000 -0.039 0.000 0.816 431 A HN 0.604 nan 8.150 nan 0.000 0.458 432 Q N 0.953 120.684 119.800 -0.115 0.000 2.421 432 Q HA 0.464 4.888 4.340 0.141 0.000 0.242 432 Q C -1.583 174.201 176.000 -0.360 0.000 1.024 432 Q CA -0.277 55.398 55.803 -0.213 0.000 0.891 432 Q CB 0.709 29.336 28.738 -0.185 0.000 1.222 432 Q HN 0.180 nan 8.270 nan 0.000 0.483 433 V N 4.527 124.252 119.914 -0.315 0.000 2.370 433 V HA 0.240 4.444 4.120 0.141 0.000 0.279 433 V C -0.663 175.217 176.094 -0.357 0.000 1.029 433 V CA -0.748 61.383 62.300 -0.282 0.000 0.870 433 V CB 1.017 32.758 31.823 -0.137 0.000 0.984 433 V HN 0.756 nan 8.190 nan 0.000 0.451 434 H N 2.778 121.806 119.070 -0.070 0.000 2.705 434 H HA 0.378 5.023 4.556 0.150 0.000 0.291 434 H C 0.062 175.162 175.328 -0.380 0.000 1.085 434 H CA -0.194 55.719 56.048 -0.225 0.000 1.357 434 H CB 0.833 30.543 29.762 -0.085 0.000 1.419 434 H HN 0.697 nan 8.280 nan 0.000 0.462 435 E N 3.577 123.535 120.200 -0.404 0.000 2.266 435 E HA 0.301 4.736 4.350 0.141 0.000 0.277 435 E C -1.202 174.996 176.600 -0.670 0.000 1.018 435 E CA -0.633 55.557 56.400 -0.351 0.000 0.840 435 E CB 0.752 30.327 29.700 -0.209 0.000 1.082 435 E HN 0.376 nan 8.360 nan 0.000 0.395 436 F N 2.197 122.115 119.950 -0.053 0.000 2.578 436 F HA 0.432 5.049 4.527 0.149 0.000 0.311 436 F C -0.028 175.562 175.800 -0.350 0.000 1.094 436 F CA -0.931 56.945 58.000 -0.207 0.000 0.923 436 F CB 1.872 40.819 39.000 -0.087 0.000 1.230 436 F HN 0.159 nan 8.300 nan 0.000 0.450 437 K N 2.872 123.022 120.400 -0.417 0.000 2.324 437 K HA 0.731 5.136 4.320 0.141 0.000 0.253 437 K C -1.664 174.514 176.600 -0.704 0.000 0.932 437 K CA -0.662 55.391 56.287 -0.390 0.000 0.799 437 K CB 2.545 34.906 32.500 -0.231 0.000 1.154 437 K HN 0.431 nan 8.250 nan 0.000 0.425 438 F N -0.170 119.800 119.950 0.033 0.000 2.643 438 F HA 0.200 4.803 4.527 0.127 0.000 0.314 438 F C 1.212 177.051 175.800 0.064 0.000 1.096 438 F CA -0.895 57.133 58.000 0.046 0.000 0.953 438 F CB 1.237 40.262 39.000 0.041 0.000 1.345 438 F HN 0.473 nan 8.300 nan 0.000 0.468 439 D N 0.174 120.785 120.400 0.351 0.000 2.219 439 D HA -0.061 4.663 4.640 0.141 0.000 0.205 439 D C 0.331 176.794 176.300 0.272 0.000 0.970 439 D CA 1.466 55.662 54.000 0.326 0.000 0.851 439 D CB 0.406 41.421 40.800 0.358 0.000 0.943 439 D HN 0.302 nan 8.370 nan 0.000 0.488 440 K N 0.020 120.471 120.400 0.085 0.000 2.589 440 K HA 0.376 4.781 4.320 0.141 0.000 0.265 440 K C -2.176 174.141 176.600 -0.471 0.000 0.935 440 K CA -0.397 55.682 56.287 -0.347 0.000 0.850 440 K CB 1.423 33.313 32.500 -1.017 0.000 1.372 440 K HN -0.210 nan 8.250 nan 0.000 0.420 441 I N 4.528 124.813 120.570 -0.475 0.000 2.466 441 I HA 0.446 4.701 4.170 0.141 0.000 0.289 441 I C -1.016 174.823 176.117 -0.462 0.000 1.026 441 I CA -0.824 60.259 61.300 -0.361 0.000 1.078 441 I CB 1.238 39.198 38.000 -0.068 0.000 1.249 441 I HN 0.452 nan 8.210 nan 0.000 0.429 442 F N 3.960 123.863 119.950 -0.078 0.000 2.420 442 F HA 0.366 4.974 4.527 0.136 0.000 0.342 442 F C 0.418 176.221 175.800 0.005 0.000 1.113 442 F CA -0.690 57.296 58.000 -0.024 0.000 1.059 442 F CB 1.030 40.044 39.000 0.023 0.000 1.128 442 F HN 0.474 nan 8.300 nan 0.000 0.475 443 D N 0.178 120.684 120.400 0.177 0.000 2.569 443 D HA 0.183 4.907 4.640 0.141 0.000 0.266 443 D C 0.610 176.970 176.300 0.100 0.000 1.164 443 D CA -0.598 53.470 54.000 0.112 0.000 1.071 443 D CB 0.360 41.205 40.800 0.074 0.000 1.183 443 D HN 0.560 nan 8.370 nan 0.000 0.613 444 Q N -1.150 118.688 119.800 0.063 0.000 2.308 444 Q HA -0.178 4.246 4.340 0.141 0.000 0.209 444 Q C 1.479 177.502 176.000 0.037 0.000 0.985 444 Q CA 1.155 56.980 55.803 0.038 0.000 0.881 444 Q CB -0.164 28.588 28.738 0.024 0.000 0.917 444 Q HN 0.485 nan 8.270 nan 0.000 0.443 445 Q N 0.374 120.206 119.800 0.054 0.000 2.389 445 Q HA 0.018 4.443 4.340 0.141 0.000 0.204 445 Q C -0.116 175.925 176.000 0.069 0.000 0.944 445 Q CA 0.484 56.318 55.803 0.052 0.000 0.908 445 Q CB 0.321 29.089 28.738 0.049 0.000 1.002 445 Q HN 0.360 nan 8.270 nan 0.000 0.493 446 D N 2.803 123.264 120.400 0.102 0.000 2.317 446 D HA 0.059 4.783 4.640 0.141 0.000 0.252 446 D C 0.498 176.841 176.300 0.072 0.000 1.174 446 D CA 0.275 54.350 54.000 0.125 0.000 0.866 446 D CB 1.233 42.188 40.800 0.258 0.000 1.127 446 D HN 0.122 nan 8.370 nan 0.000 0.467 447 T N 0.377 114.965 114.554 0.057 0.000 2.824 447 T HA 0.137 4.571 4.350 0.141 0.000 0.277 447 T C 1.311 176.027 174.700 0.026 0.000 0.975 447 T CA -0.648 61.485 62.100 0.055 0.000 0.966 447 T CB 0.931 69.830 68.868 0.051 0.000 1.054 447 T HN 0.008 nan 8.240 nan 0.000 0.533 448 N N -0.080 118.650 118.700 0.050 0.000 2.120 448 N HA -0.075 4.749 4.740 0.141 0.000 0.188 448 N C 1.907 177.405 175.510 -0.021 0.000 1.024 448 N CA 0.733 53.774 53.050 -0.014 0.000 0.852 448 N CB -0.991 37.463 38.487 -0.054 0.000 1.003 448 N HN 0.456 nan 8.380 nan 0.000 0.424 449 V N 1.617 121.528 119.914 -0.004 0.000 2.392 449 V HA -0.208 3.996 4.120 0.141 0.000 0.249 449 V C 1.592 177.718 176.094 0.054 0.000 1.059 449 V CA 1.619 63.931 62.300 0.020 0.000 1.051 449 V CB -0.399 31.430 31.823 0.009 0.000 0.658 449 V HN 0.276 nan 8.190 nan 0.000 0.455 450 D N -0.278 120.144 120.400 0.037 0.000 2.117 450 D HA -0.117 4.608 4.640 0.141 0.000 0.198 450 D C 2.199 178.521 176.300 0.036 0.000 0.982 450 D CA 1.215 55.251 54.000 0.060 0.000 0.828 450 D CB -0.182 40.669 40.800 0.085 0.000 0.967 450 D HN 0.327 nan 8.370 nan 0.000 0.464 451 V N 0.942 120.779 119.914 -0.128 0.000 2.295 451 V HA -0.237 3.968 4.120 0.141 0.000 0.246 451 V C 2.200 178.257 176.094 -0.061 0.000 1.049 451 V CA 1.225 63.286 62.300 -0.398 0.000 1.024 451 V CB -0.542 30.999 31.823 -0.469 0.000 0.648 451 V HN 0.076 nan 8.190 nan 0.000 0.447 452 F N 1.031 120.910 119.950 -0.117 0.000 2.269 452 F HA -0.141 4.470 4.527 0.139 0.000 0.301 452 F C 2.258 178.031 175.800 -0.045 0.000 1.082 452 F CA 1.435 59.385 58.000 -0.084 0.000 1.360 452 F CB -0.285 38.636 39.000 -0.131 0.000 1.041 452 F HN 0.071 nan 8.300 nan 0.000 0.512 453 K N -0.214 120.183 120.400 -0.006 0.000 2.281 453 K HA -0.165 4.239 4.320 0.141 0.000 0.203 453 K C 1.363 177.907 176.600 -0.093 0.000 1.046 453 K CA 1.275 57.535 56.287 -0.046 0.000 0.938 453 K CB -0.127 32.391 32.500 0.031 0.000 0.737 453 K HN 0.339 nan 8.250 nan 0.000 0.458 454 E N -0.148 120.034 120.200 -0.030 0.000 2.476 454 E HA 0.009 4.443 4.350 0.141 0.000 0.199 454 E C 1.554 178.175 176.600 0.034 0.000 1.021 454 E CA 0.298 56.727 56.400 0.049 0.000 0.907 454 E CB 0.776 30.589 29.700 0.189 0.000 0.974 454 E HN 0.035 nan 8.360 nan 0.000 0.489 455 V N 0.014 119.791 119.914 -0.229 0.000 3.085 455 V HA 0.055 4.259 4.120 0.141 0.000 0.245 455 V C 2.250 177.943 176.094 -0.667 0.000 1.114 455 V CA 1.266 63.358 62.300 -0.347 0.000 1.108 455 V CB -0.058 31.568 31.823 -0.328 0.000 0.798 455 V HN 0.243 nan 8.190 nan 0.000 0.471 456 G N -0.430 107.671 108.800 -1.166 0.000 2.513 456 G HA2 -0.355 3.690 3.960 0.141 0.000 0.219 456 G HA3 -0.355 3.690 3.960 0.141 0.000 0.219 456 G C 1.463 176.199 174.900 -0.272 0.000 1.160 456 G CA 1.163 45.678 45.100 -0.976 0.000 0.767 456 G HN 0.502 nan 8.290 nan 0.000 0.571 457 Q N -0.904 118.790 119.800 -0.176 0.000 2.291 457 Q HA 0.047 4.472 4.340 0.141 0.000 0.205 457 Q C 2.410 178.341 176.000 -0.116 0.000 0.970 457 Q CA 0.601 56.364 55.803 -0.068 0.000 0.876 457 Q CB -0.112 28.595 28.738 -0.052 0.000 0.935 457 Q HN 0.468 nan 8.270 nan 0.000 0.455 458 L N -0.247 120.895 121.223 -0.135 0.000 2.023 458 L HA -0.112 4.313 4.340 0.141 0.000 0.205 458 L C 2.141 178.942 176.870 -0.115 0.000 1.073 458 L CA 1.491 56.255 54.840 -0.127 0.000 0.745 458 L CB -0.583 41.414 42.059 -0.102 0.000 0.900 458 L HN 0.171 nan 8.230 nan 0.000 0.435 459 V N -1.076 118.789 119.914 -0.082 0.000 2.759 459 V HA -0.218 3.987 4.120 0.141 0.000 0.256 459 V C 2.240 178.299 176.094 -0.059 0.000 1.080 459 V CA 1.573 63.856 62.300 -0.029 0.000 1.101 459 V CB -1.515 30.349 31.823 0.068 0.000 0.698 459 V HN 0.828 nan 8.190 nan 0.000 0.477 460 Q N 2.391 122.133 119.800 -0.095 0.000 2.435 460 Q HA -0.102 4.322 4.340 0.141 0.000 0.207 460 Q C 2.078 177.845 176.000 -0.388 0.000 0.956 460 Q CA 1.516 57.116 55.803 -0.338 0.000 0.917 460 Q CB -0.502 27.897 28.738 -0.565 0.000 0.997 460 Q HN 0.784 nan 8.270 nan 0.000 0.497 461 S N -0.230 115.323 115.700 -0.244 0.000 2.474 461 S HA -0.031 4.524 4.470 0.141 0.000 0.235 461 S C 1.801 176.391 174.600 -0.017 0.000 0.997 461 S CA 0.900 58.996 58.200 -0.173 0.000 0.949 461 S CB -0.138 62.888 63.200 -0.289 0.000 0.766 461 S HN 0.341 nan 8.310 nan 0.000 0.517 462 S N 1.482 117.133 115.700 -0.083 0.000 2.447 462 S HA 0.197 4.752 4.470 0.141 0.000 0.233 462 S C 1.487 176.016 174.600 -0.118 0.000 1.006 462 S CA 0.806 58.973 58.200 -0.056 0.000 0.957 462 S CB -0.436 62.714 63.200 -0.084 0.000 0.773 462 S HN 0.537 nan 8.310 nan 0.000 0.507 463 L N 0.703 121.779 121.223 -0.245 0.000 2.395 463 L HA 0.024 4.449 4.340 0.141 0.000 0.218 463 L C 1.177 177.910 176.870 -0.229 0.000 1.130 463 L CA 0.638 55.261 54.840 -0.362 0.000 0.826 463 L CB -0.201 41.458 42.059 -0.667 0.000 0.941 463 L HN 0.082 nan 8.230 nan 0.000 0.451 464 D N -0.023 120.301 120.400 -0.128 0.000 2.339 464 D HA 0.120 4.844 4.640 0.141 0.000 0.217 464 D C 1.580 177.836 176.300 -0.075 0.000 1.050 464 D CA 0.920 54.892 54.000 -0.048 0.000 0.856 464 D CB 0.706 41.581 40.800 0.125 0.000 0.922 464 D HN 0.285 nan 8.370 nan 0.000 0.518 465 G N -0.008 108.756 108.800 -0.060 0.000 2.144 465 G HA2 -0.263 3.781 3.960 0.141 0.000 0.218 465 G HA3 -0.263 3.781 3.960 0.141 0.000 0.218 465 G C -0.124 174.688 174.900 -0.147 0.000 0.988 465 G CA -0.495 44.549 45.100 -0.093 0.000 0.659 465 G HN 0.283 nan 8.290 nan 0.000 0.522 466 Y N 0.958 121.236 120.300 -0.038 0.000 2.301 466 Y HA 0.555 5.189 4.550 0.140 0.000 0.325 466 Y C 0.859 176.745 175.900 -0.022 0.000 1.203 466 Y CA -0.662 57.423 58.100 -0.024 0.000 1.255 466 Y CB 0.800 39.234 38.460 -0.042 0.000 1.232 466 Y HN 0.065 nan 8.280 nan 0.000 0.501 467 N N 0.869 119.670 118.700 0.169 0.000 2.508 467 N HA 0.563 5.388 4.740 0.141 0.000 0.285 467 N C -1.296 174.269 175.510 0.092 0.000 1.144 467 N CA -0.347 52.766 53.050 0.105 0.000 0.978 467 N CB 1.847 40.400 38.487 0.110 0.000 1.180 467 N HN 0.275 nan 8.380 nan 0.000 0.484 468 V N 0.567 120.502 119.914 0.036 0.000 2.888 468 V HA 0.444 4.649 4.120 0.141 0.000 0.309 468 V C -0.723 175.345 176.094 -0.043 0.000 1.114 468 V CA -0.647 61.654 62.300 0.002 0.000 0.940 468 V CB 2.232 34.040 31.823 -0.025 0.000 1.021 468 V HN 0.710 nan 8.190 nan 0.000 0.426 469 C N 5.052 124.311 119.300 -0.069 0.000 2.482 469 C HA 0.712 5.256 4.460 0.141 0.000 0.317 469 C C -0.378 174.457 174.990 -0.260 0.000 1.197 469 C CA -0.615 58.260 59.018 -0.239 0.000 1.432 469 C CB 0.814 28.433 27.740 -0.201 0.000 2.062 469 C HN 0.729 nan 8.230 nan 0.000 0.471 470 I N 3.339 123.679 120.570 -0.383 0.000 2.468 470 I HA 0.409 4.664 4.170 0.141 0.000 0.285 470 I C -1.095 174.870 176.117 -0.253 0.000 1.039 470 I CA -0.086 61.109 61.300 -0.175 0.000 1.074 470 I CB 0.992 38.947 38.000 -0.074 0.000 1.228 470 I HN 0.460 nan 8.210 nan 0.000 0.436 471 F N 4.526 124.551 119.950 0.124 0.000 2.436 471 F HA 0.662 5.292 4.527 0.172 0.000 0.340 471 F C 0.543 176.460 175.800 0.194 0.000 1.113 471 F CA -0.725 57.357 58.000 0.137 0.000 1.022 471 F CB 1.823 40.912 39.000 0.149 0.000 1.128 471 F HN 0.401 nan 8.300 nan 0.000 0.466 472 A N 4.168 127.184 122.820 0.326 0.000 2.256 472 A HA 0.505 4.910 4.320 0.141 0.000 0.317 472 A C -1.668 176.078 177.584 0.269 0.000 1.318 472 A CA -0.471 51.727 52.037 0.267 0.000 0.894 472 A CB -0.150 18.916 19.000 0.110 0.000 1.165 472 A HN 0.774 nan 8.150 nan 0.000 0.525 473 Y N 2.211 122.599 120.300 0.148 0.000 2.377 473 Y HA 0.642 5.081 4.550 -0.185 0.000 0.339 473 Y C 0.384 176.284 175.900 0.000 0.000 1.011 473 Y CA 0.588 58.702 58.100 0.023 0.000 1.093 473 Y CB 1.814 40.257 38.460 -0.030 0.000 1.201 473 Y HN 1.122 nan 8.280 nan 0.000 0.455 474 G N 4.357 112.869 108.800 -0.480 0.000 2.339 474 G HA2 0.156 4.200 3.960 0.141 0.000 0.302 474 G HA3 0.156 4.200 3.960 0.141 0.000 0.302 474 G C -1.978 172.727 174.900 -0.325 0.000 1.425 474 G CA -0.960 43.974 45.100 -0.277 0.000 0.899 474 G HN 0.885 nan 8.290 nan 0.000 0.619 475 Q N -0.208 119.461 119.800 -0.218 0.000 2.421 475 Q HA 0.472 4.897 4.340 0.141 0.000 0.255 475 Q C -0.019 175.884 176.000 -0.161 0.000 1.013 475 Q CA 0.217 55.906 55.803 -0.190 0.000 0.895 475 Q CB 0.402 29.051 28.738 -0.149 0.000 1.271 475 Q HN 0.384 nan 8.270 nan 0.000 0.460 476 T N 1.804 116.276 114.554 -0.138 0.000 2.871 476 T HA 0.293 4.727 4.350 0.141 0.000 0.296 476 T C 1.040 175.661 174.700 -0.132 0.000 0.998 476 T CA 1.026 63.061 62.100 -0.108 0.000 1.162 476 T CB 0.060 68.879 68.868 -0.082 0.000 0.947 476 T HN 0.968 nan 8.240 nan 0.000 0.536 477 G N 2.372 111.106 108.800 -0.109 0.000 2.213 477 G HA2 -0.329 3.716 3.960 0.141 0.000 0.226 477 G HA3 -0.329 3.716 3.960 0.141 0.000 0.226 477 G C 1.215 176.029 174.900 -0.143 0.000 0.992 477 G CA 0.576 45.597 45.100 -0.131 0.000 0.632 477 G HN 0.949 nan 8.290 nan 0.000 0.511 478 S N -0.105 115.519 115.700 -0.126 0.000 2.489 478 S HA 0.408 4.963 4.470 0.141 0.000 0.228 478 S C 2.053 176.629 174.600 -0.039 0.000 0.995 478 S CA 1.540 59.687 58.200 -0.089 0.000 0.934 478 S CB 0.230 63.388 63.200 -0.069 0.000 0.771 478 S HN 2.392 nan 8.310 nan 0.000 0.522 479 G N 0.974 109.760 108.800 -0.022 0.000 2.145 479 G HA2 -0.178 3.866 3.960 0.141 0.000 0.145 479 G HA3 -0.178 3.866 3.960 0.141 0.000 0.145 479 G C 0.558 175.501 174.900 0.070 0.000 1.017 479 G CA 0.137 45.249 45.100 0.020 0.000 0.682 479 G HN 0.439 nan 8.290 nan 0.000 0.504 480 K N -0.272 120.154 120.400 0.043 0.000 2.002 480 K HA -0.057 4.348 4.320 0.141 0.000 0.209 480 K C 2.566 179.185 176.600 0.031 0.000 1.048 480 K CA 1.995 58.307 56.287 0.041 0.000 0.930 480 K CB -0.252 32.266 32.500 0.030 0.000 0.714 480 K HN 0.308 nan 8.250 nan 0.000 0.438 481 T N 0.831 115.412 114.554 0.044 0.000 2.867 481 T HA -0.112 4.323 4.350 0.141 0.000 0.268 481 T C 1.450 176.154 174.700 0.008 0.000 1.057 481 T CA 0.901 63.015 62.100 0.024 0.000 1.136 481 T CB -0.265 68.624 68.868 0.036 0.000 0.874 481 T HN 0.174 nan 8.240 nan 0.000 0.466 482 F N 2.099 122.006 119.950 -0.071 0.000 2.134 482 F HA -0.128 4.482 4.527 0.138 0.000 0.299 482 F C 2.437 178.165 175.800 -0.120 0.000 1.097 482 F CA 1.228 59.178 58.000 -0.084 0.000 1.264 482 F CB -0.711 38.251 39.000 -0.064 0.000 1.001 482 F HN 0.027 nan 8.300 nan 0.000 0.479 483 T N 0.843 115.471 114.554 0.123 0.000 2.746 483 T HA -0.161 4.273 4.350 0.141 0.000 0.267 483 T C 1.942 176.506 174.700 -0.226 0.000 1.039 483 T CA 1.693 63.758 62.100 -0.059 0.000 1.142 483 T CB -0.101 68.688 68.868 -0.132 0.000 0.866 483 T HN 0.153 nan 8.240 nan 0.000 0.444 484 M N -0.171 119.312 119.600 -0.196 0.000 2.357 484 M HA 0.296 4.860 4.480 0.141 0.000 0.266 484 M C 1.730 177.863 176.300 -0.279 0.000 1.095 484 M CA 1.094 56.258 55.300 -0.226 0.000 1.156 484 M CB -0.553 31.959 32.600 -0.146 0.000 1.365 484 M HN 0.189 nan 8.290 nan 0.000 0.447 485 L N -0.487 120.574 121.223 -0.271 0.000 2.966 485 L HA 0.187 4.611 4.340 0.141 0.000 0.262 485 L C 0.229 176.886 176.870 -0.354 0.000 1.165 485 L CA -0.323 54.331 54.840 -0.311 0.000 0.978 485 L CB 0.246 42.166 42.059 -0.232 0.000 1.337 485 L HN 0.182 nan 8.230 nan 0.000 0.563 486 N N 2.215 120.626 118.700 -0.481 0.000 2.365 486 N HA -0.008 4.816 4.740 0.141 0.000 0.265 486 N C -2.378 172.878 175.510 -0.424 0.000 1.288 486 N CA -0.846 51.837 53.050 -0.613 0.000 0.869 486 N CB 0.537 38.330 38.487 -1.157 0.000 1.071 486 N HN -0.139 nan 8.380 nan 0.000 0.480 487 P HA -0.037 nan 4.420 nan 0.000 0.259 487 P C 0.865 178.022 177.300 -0.238 0.000 1.155 487 P CA 1.070 64.025 63.100 -0.241 0.000 0.759 487 P CB 0.150 31.745 31.700 -0.176 0.000 0.753 488 G N 3.210 111.870 108.800 -0.233 0.000 2.413 488 G HA2 -0.358 3.686 3.960 0.141 0.000 0.259 488 G HA3 -0.358 3.686 3.960 0.141 0.000 0.259 488 G C 1.130 175.878 174.900 -0.254 0.000 1.003 488 G CA 0.877 45.845 45.100 -0.220 0.000 0.629 488 G HN 0.477 nan 8.290 nan 0.000 0.548 489 D N 0.774 121.006 120.400 -0.280 0.000 2.338 489 D HA 0.231 4.956 4.640 0.141 0.000 0.224 489 D C 2.057 178.160 176.300 -0.328 0.000 0.967 489 D CA 1.034 54.864 54.000 -0.283 0.000 0.896 489 D CB -0.723 39.915 40.800 -0.270 0.000 1.028 489 D HN 0.623 nan 8.370 nan 0.000 0.493 490 G N 0.944 109.517 108.800 -0.379 0.000 2.818 490 G HA2 -0.091 3.953 3.960 0.141 0.000 0.235 490 G HA3 -0.091 3.953 3.960 0.141 0.000 0.235 490 G C 1.342 176.040 174.900 -0.336 0.000 1.244 490 G CA -0.350 44.532 45.100 -0.364 0.000 0.853 490 G HN 0.210 nan 8.290 nan 0.000 0.596 491 I N 0.398 120.801 120.570 -0.279 0.000 2.361 491 I HA -0.164 4.091 4.170 0.141 0.000 0.251 491 I C 2.516 178.484 176.117 -0.249 0.000 1.133 491 I CA 0.826 62.017 61.300 -0.183 0.000 1.413 491 I CB -0.145 37.754 38.000 -0.168 0.000 1.073 491 I HN 0.469 nan 8.210 nan 0.000 0.424 492 I N 0.645 121.008 120.570 -0.346 0.000 2.162 492 I HA -0.161 4.094 4.170 0.141 0.000 0.238 492 I C -0.449 175.374 176.117 -0.489 0.000 1.076 492 I CA 1.384 62.408 61.300 -0.460 0.000 1.353 492 I CB -1.587 35.999 38.000 -0.689 0.000 1.063 492 I HN 0.126 nan 8.210 nan 0.000 0.408 493 P HA -0.107 nan 4.420 nan 0.000 0.215 493 P C 1.728 178.754 177.300 -0.456 0.000 1.153 493 P CA 1.511 64.348 63.100 -0.438 0.000 0.853 493 P CB 0.017 31.488 31.700 -0.382 0.000 0.788 494 S N -1.057 114.306 115.700 -0.561 0.000 2.368 494 S HA -0.130 4.425 4.470 0.141 0.000 0.225 494 S C 1.952 176.062 174.600 -0.817 0.000 1.030 494 S CA 1.834 59.515 58.200 -0.866 0.000 0.999 494 S CB -1.475 60.869 63.200 -1.427 0.000 0.844 494 S HN 0.258 nan 8.310 nan 0.000 0.459 495 T N 2.668 116.922 114.554 -0.501 0.000 2.684 495 T HA -0.016 4.419 4.350 0.141 0.000 0.267 495 T C 1.741 176.364 174.700 -0.128 0.000 1.036 495 T CA 1.188 63.241 62.100 -0.078 0.000 1.148 495 T CB -0.444 68.419 68.868 -0.008 0.000 0.863 495 T HN 0.298 nan 8.240 nan 0.000 0.436 496 I N 0.978 121.368 120.570 -0.300 0.000 2.226 496 I HA -0.189 4.066 4.170 0.141 0.000 0.245 496 I C 2.706 178.488 176.117 -0.559 0.000 1.100 496 I CA 1.015 62.037 61.300 -0.463 0.000 1.374 496 I CB -0.327 37.346 38.000 -0.545 0.000 1.057 496 I HN 0.184 nan 8.210 nan 0.000 0.413 497 S N -0.595 114.874 115.700 -0.385 0.000 2.356 497 S HA -0.269 4.286 4.470 0.141 0.000 0.223 497 S C 2.003 176.607 174.600 0.007 0.000 1.032 497 S CA 1.460 59.539 58.200 -0.202 0.000 1.005 497 S CB -0.475 62.620 63.200 -0.175 0.000 0.867 497 S HN 0.486 nan 8.310 nan 0.000 0.449 498 H N 1.427 120.462 119.070 -0.059 0.000 2.319 498 H HA 0.027 4.668 4.556 0.141 0.000 0.299 498 H C 1.868 177.347 175.328 0.251 0.000 1.092 498 H CA 1.724 57.864 56.048 0.155 0.000 1.302 498 H CB -0.501 29.464 29.762 0.339 0.000 1.373 498 H HN 0.332 nan 8.280 nan 0.000 0.497 499 I N -0.664 119.993 120.570 0.145 0.000 2.179 499 I HA -0.289 3.966 4.170 0.141 0.000 0.242 499 I C 1.865 178.114 176.117 0.219 0.000 1.088 499 I CA 0.811 62.172 61.300 0.102 0.000 1.357 499 I CB -0.314 37.702 38.000 0.027 0.000 1.051 499 I HN 0.203 nan 8.210 nan 0.000 0.409 500 F N 1.526 121.481 119.950 0.009 0.000 2.120 500 F HA -0.253 4.360 4.527 0.143 0.000 0.300 500 F C 2.460 178.249 175.800 -0.020 0.000 1.095 500 F CA 1.348 59.346 58.000 -0.003 0.000 1.249 500 F CB -1.328 37.667 39.000 -0.009 0.000 0.995 500 F HN 0.201 nan 8.300 nan 0.000 0.480 501 N N -1.255 117.536 118.700 0.152 0.000 2.188 501 N HA -0.201 4.623 4.740 0.141 0.000 0.184 501 N C 1.909 177.348 175.510 -0.118 0.000 1.018 501 N CA 1.127 54.162 53.050 -0.026 0.000 0.858 501 N CB -0.853 37.574 38.487 -0.101 0.000 0.989 501 N HN 0.342 nan 8.380 nan 0.000 0.426 502 W N 1.364 122.575 121.300 -0.149 0.000 2.418 502 W HA 0.150 4.895 4.660 0.141 0.000 0.292 502 W C 2.120 178.545 176.519 -0.156 0.000 1.213 502 W CA 0.101 57.328 57.345 -0.196 0.000 1.283 502 W CB -0.305 28.969 29.460 -0.310 0.000 1.119 502 W HN -0.035 nan 8.180 nan 0.000 0.542 503 I N 0.582 121.216 120.570 0.107 0.000 2.127 503 I HA -0.397 3.857 4.170 0.141 0.000 0.241 503 I C 2.161 178.342 176.117 0.107 0.000 1.075 503 I CA 1.358 62.700 61.300 0.069 0.000 1.334 503 I CB -0.582 37.470 38.000 0.086 0.000 1.040 503 I HN 0.019 nan 8.210 nan 0.000 0.405 504 N N 1.102 119.832 118.700 0.049 0.000 2.084 504 N HA -0.240 4.585 4.740 0.141 0.000 0.190 504 N C 1.778 177.306 175.510 0.031 0.000 1.030 504 N CA 1.464 54.529 53.050 0.026 0.000 0.849 504 N CB -0.405 38.072 38.487 -0.017 0.000 1.012 504 N HN 0.425 nan 8.380 nan 0.000 0.423 505 K N 1.150 121.542 120.400 -0.014 0.000 2.360 505 K HA 0.003 4.407 4.320 0.141 0.000 0.201 505 K C 1.620 178.267 176.600 0.077 0.000 1.046 505 K CA 0.814 57.077 56.287 -0.041 0.000 0.945 505 K CB -0.038 32.321 32.500 -0.235 0.000 0.750 505 K HN 0.131 nan 8.250 nan 0.000 0.464 506 L N -0.071 121.253 121.223 0.167 0.000 2.513 506 L HA 0.144 4.569 4.340 0.141 0.000 0.222 506 L C 2.156 179.219 176.870 0.322 0.000 1.096 506 L CA 0.094 55.107 54.840 0.289 0.000 0.857 506 L CB 0.023 42.268 42.059 0.311 0.000 1.026 506 L HN 0.084 nan 8.230 nan 0.000 0.469 507 K N 0.274 120.810 120.400 0.227 0.000 2.152 507 K HA -0.161 4.244 4.320 0.141 0.000 0.206 507 K C 1.763 178.443 176.600 0.135 0.000 1.048 507 K CA 1.729 58.126 56.287 0.183 0.000 0.933 507 K CB -0.048 32.519 32.500 0.112 0.000 0.721 507 K HN 0.288 nan 8.250 nan 0.000 0.447 508 T N -1.933 112.690 114.554 0.115 0.000 3.361 508 T HA 0.091 4.525 4.350 0.141 0.000 0.251 508 T C 1.070 175.829 174.700 0.099 0.000 1.131 508 T CA 0.287 62.435 62.100 0.081 0.000 1.001 508 T CB 0.058 68.960 68.868 0.056 0.000 1.003 508 T HN 0.028 nan 8.240 nan 0.000 0.558 509 K N -0.507 119.982 120.400 0.149 0.000 2.477 509 K HA 0.336 4.740 4.320 0.141 0.000 0.208 509 K C 1.235 177.866 176.600 0.052 0.000 1.117 509 K CA 0.419 56.797 56.287 0.151 0.000 1.039 509 K CB 0.452 33.130 32.500 0.296 0.000 0.937 509 K HN 0.462 nan 8.250 nan 0.000 0.570 510 G N 1.023 109.840 108.800 0.028 0.000 2.179 510 G HA2 -0.220 3.824 3.960 0.141 0.000 0.220 510 G HA3 -0.220 3.824 3.960 0.141 0.000 0.220 510 G C -0.471 174.329 174.900 -0.167 0.000 0.990 510 G CA -0.238 44.799 45.100 -0.106 0.000 0.646 510 G HN 0.213 nan 8.290 nan 0.000 0.517 511 W N 1.179 122.493 121.300 0.023 0.000 2.316 511 W HA 0.589 5.334 4.660 0.142 0.000 0.311 511 W C -0.145 176.372 176.519 -0.004 0.000 1.217 511 W CA -0.256 57.083 57.345 -0.010 0.000 1.199 511 W CB 1.189 30.747 29.460 0.163 0.000 1.202 511 W HN 0.072 nan 8.180 nan 0.000 0.528 512 D N 3.616 124.122 120.400 0.177 0.000 2.471 512 D HA 0.219 4.944 4.640 0.141 0.000 0.245 512 D C -1.578 174.737 176.300 0.024 0.000 1.116 512 D CA -0.697 53.368 54.000 0.109 0.000 0.853 512 D CB 0.387 41.200 40.800 0.022 0.000 1.123 512 D HN 0.173 nan 8.370 nan 0.000 0.540 513 Y N 2.256 122.642 120.300 0.143 0.000 2.361 513 Y HA 0.481 5.116 4.550 0.141 0.000 0.332 513 Y C 0.404 176.353 175.900 0.081 0.000 1.101 513 Y CA -0.615 57.548 58.100 0.104 0.000 1.137 513 Y CB 1.617 40.115 38.460 0.063 0.000 1.207 513 Y HN 0.059 nan 8.280 nan 0.000 0.463 514 K N 1.374 121.912 120.400 0.230 0.000 2.316 514 K HA 0.746 5.151 4.320 0.141 0.000 0.251 514 K C -1.652 175.061 176.600 0.188 0.000 0.934 514 K CA -0.638 55.753 56.287 0.173 0.000 0.802 514 K CB 1.970 34.550 32.500 0.134 0.000 1.171 514 K HN 0.364 nan 8.250 nan 0.000 0.426 515 V N 3.076 123.097 119.914 0.179 0.000 2.531 515 V HA 0.521 4.725 4.120 0.141 0.000 0.301 515 V C -0.988 175.207 176.094 0.168 0.000 1.034 515 V CA -1.015 61.394 62.300 0.182 0.000 0.865 515 V CB 1.610 33.578 31.823 0.241 0.000 0.995 515 V HN 0.973 nan 8.190 nan 0.000 0.424 516 N N 2.601 121.401 118.700 0.167 0.000 2.357 516 N HA 0.869 5.694 4.740 0.141 0.000 0.284 516 N C -0.796 174.804 175.510 0.150 0.000 1.236 516 N CA -0.727 52.418 53.050 0.158 0.000 0.774 516 N CB 2.452 41.035 38.487 0.161 0.000 1.534 516 N HN 0.851 nan 8.380 nan 0.000 0.478 517 C N -0.978 118.364 119.300 0.071 0.000 3.171 517 C HA 0.857 5.401 4.460 0.141 0.000 0.308 517 C C -1.429 173.490 174.990 -0.120 0.000 1.334 517 C CA -0.691 58.279 59.018 -0.080 0.000 1.473 517 C CB 0.965 28.570 27.740 -0.224 0.000 1.866 517 C HN 0.919 nan 8.230 nan 0.000 0.465 518 E N 0.208 120.265 120.200 -0.238 0.000 2.340 518 E HA 0.714 5.149 4.350 0.141 0.000 0.273 518 E C -1.670 174.782 176.600 -0.247 0.000 0.891 518 E CA -0.220 56.086 56.400 -0.157 0.000 0.757 518 E CB 2.099 31.781 29.700 -0.031 0.000 1.231 518 E HN 0.605 nan 8.360 nan 0.000 0.439 519 F N 4.440 124.200 119.950 -0.318 0.000 2.553 519 F HA 0.527 5.137 4.527 0.139 0.000 0.335 519 F C -1.284 174.455 175.800 -0.101 0.000 1.148 519 F CA -1.198 56.653 58.000 -0.248 0.000 0.963 519 F CB 0.573 39.476 39.000 -0.160 0.000 1.217 519 F HN 0.467 nan 8.300 nan 0.000 0.441 520 I N 2.825 123.210 120.570 -0.308 0.000 3.206 520 I HA 0.715 4.969 4.170 0.141 0.000 0.313 520 I C -1.627 174.273 176.117 -0.361 0.000 1.103 520 I CA -0.803 60.298 61.300 -0.332 0.000 0.985 520 I CB 2.372 40.263 38.000 -0.181 0.000 1.240 520 I HN 0.654 nan 8.210 nan 0.000 0.464 521 E N 2.761 122.828 120.200 -0.221 0.000 2.317 521 E HA 0.637 5.072 4.350 0.141 0.000 0.270 521 E C -1.803 174.804 176.600 0.012 0.000 0.885 521 E CA -0.910 55.425 56.400 -0.107 0.000 0.760 521 E CB 2.807 32.442 29.700 -0.108 0.000 1.227 521 E HN 0.677 nan 8.360 nan 0.000 0.434 522 I N 3.361 123.979 120.570 0.080 0.000 2.382 522 I HA 0.263 4.517 4.170 0.141 0.000 0.285 522 I C -1.463 174.707 176.117 0.089 0.000 1.007 522 I CA -0.963 60.402 61.300 0.109 0.000 1.142 522 I CB 0.958 39.063 38.000 0.175 0.000 1.289 522 I HN 0.547 nan 8.210 nan 0.000 0.453 523 Y N 7.264 127.536 120.300 -0.046 0.000 2.326 523 Y HA 0.358 4.990 4.550 0.136 0.000 0.331 523 Y C 0.476 176.350 175.900 -0.045 0.000 0.962 523 Y CA -1.181 56.865 58.100 -0.090 0.000 1.167 523 Y CB 0.752 39.199 38.460 -0.023 0.000 1.148 523 Y HN 0.597 nan 8.280 nan 0.000 0.463 524 N N 4.956 123.384 118.700 -0.453 0.000 2.754 524 N HA -0.204 4.620 4.740 0.141 0.000 0.248 524 N C -0.367 175.038 175.510 -0.176 0.000 1.093 524 N CA 1.479 54.284 53.050 -0.408 0.000 0.699 524 N CB -0.597 37.521 38.487 -0.616 0.000 1.016 524 N HN 0.869 nan 8.380 nan 0.000 0.552 525 E N -2.895 117.255 120.200 -0.083 0.000 3.496 525 E HA -0.244 4.191 4.350 0.141 0.000 0.300 525 E C -0.438 176.178 176.600 0.027 0.000 0.877 525 E CA 0.892 57.292 56.400 0.000 0.000 1.050 525 E CB -1.995 27.703 29.700 -0.003 0.000 1.532 525 E HN 0.736 nan 8.360 nan 0.000 0.447 526 N N -0.069 118.646 118.700 0.025 0.000 2.361 526 N HA 0.529 5.354 4.740 0.141 0.000 0.302 526 N C -0.050 175.517 175.510 0.096 0.000 1.074 526 N CA -0.623 52.466 53.050 0.065 0.000 0.850 526 N CB 1.442 39.967 38.487 0.063 0.000 1.228 526 N HN -0.062 nan 8.380 nan 0.000 0.491 527 I N 2.166 122.798 120.570 0.103 0.000 2.365 527 I HA 0.249 4.503 4.170 0.141 0.000 0.291 527 I C -0.503 175.647 176.117 0.055 0.000 1.004 527 I CA -0.573 60.765 61.300 0.063 0.000 1.311 527 I CB 1.137 39.159 38.000 0.037 0.000 1.401 527 I HN 0.120 nan 8.210 nan 0.000 0.491 528 V N 5.176 125.079 119.914 -0.018 0.000 2.540 528 V HA 0.209 4.413 4.120 0.141 0.000 0.302 528 V C -0.431 175.561 176.094 -0.170 0.000 1.035 528 V CA -0.708 61.574 62.300 -0.030 0.000 0.873 528 V CB 2.071 33.915 31.823 0.035 0.000 0.992 528 V HN 0.609 nan 8.190 nan 0.000 0.428 529 D N 3.761 124.039 120.400 -0.204 0.000 2.336 529 D HA 0.235 4.959 4.640 0.141 0.000 0.249 529 D C 0.834 177.071 176.300 -0.104 0.000 1.213 529 D CA 0.090 53.973 54.000 -0.194 0.000 0.870 529 D CB 1.216 41.925 40.800 -0.152 0.000 1.076 529 D HN 0.445 nan 8.370 nan 0.000 0.483 530 L N 3.157 124.288 121.223 -0.153 0.000 2.341 530 L HA 0.071 4.496 4.340 0.141 0.000 0.214 530 L C 1.219 178.112 176.870 0.039 0.000 1.115 530 L CA 0.262 55.035 54.840 -0.111 0.000 0.820 530 L CB -0.138 41.704 42.059 -0.362 0.000 0.944 530 L HN 0.328 nan 8.230 nan 0.000 0.452 547 H N 2.928 122.007 119.070 0.015 0.000 2.685 547 H HA 0.325 4.965 4.556 0.141 0.000 0.307 547 H C -0.857 174.481 175.328 0.017 0.000 1.017 547 H CA -0.494 55.563 56.048 0.015 0.000 1.237 547 H CB 1.479 31.253 29.762 0.019 0.000 1.409 547 H HN 0.544 nan 8.280 nan 0.000 0.488 548 E N 2.892 123.157 120.200 0.109 0.000 2.195 548 E HA 0.379 4.813 4.350 0.141 0.000 0.271 548 E C 0.003 176.624 176.600 0.035 0.000 0.923 548 E CA -0.819 55.621 56.400 0.066 0.000 0.790 548 E CB 2.481 32.204 29.700 0.038 0.000 1.155 548 E HN 0.453 nan 8.360 nan 0.000 0.402 549 I N 3.318 123.892 120.570 0.006 0.000 2.396 549 I HA 0.147 4.402 4.170 0.141 0.000 0.289 549 I C 0.246 176.247 176.117 -0.194 0.000 1.056 549 I CA -0.110 61.117 61.300 -0.122 0.000 1.365 549 I CB 0.305 38.187 38.000 -0.197 0.000 1.407 549 I HN 0.217 nan 8.210 nan 0.000 0.509 550 R N 5.890 126.278 120.500 -0.186 0.000 2.275 550 R HA 0.357 4.781 4.340 0.141 0.000 0.326 550 R C -0.833 175.406 176.300 -0.101 0.000 0.973 550 R CA -0.817 55.214 56.100 -0.114 0.000 0.854 550 R CB 0.953 31.235 30.300 -0.031 0.000 1.156 550 R HN 0.494 nan 8.270 nan 0.000 0.487 551 H N 1.328 120.426 119.070 0.046 0.000 2.562 551 H HA 0.102 4.742 4.556 0.139 0.000 0.314 551 H C -0.341 175.077 175.328 0.150 0.000 1.079 551 H CA -0.273 55.861 56.048 0.142 0.000 1.349 551 H CB 1.278 31.082 29.762 0.069 0.000 1.432 551 H HN 0.375 nan 8.280 nan 0.000 0.479 552 D N 3.027 123.580 120.400 0.254 0.000 2.467 552 D HA 0.047 4.772 4.640 0.141 0.000 0.220 552 D C 0.751 177.035 176.300 -0.027 0.000 1.103 552 D CA -0.331 53.706 54.000 0.062 0.000 0.886 552 D CB 0.662 41.442 40.800 -0.034 0.000 1.025 552 D HN 0.471 nan 8.370 nan 0.000 0.514 553 Q N 1.713 121.545 119.800 0.054 0.000 2.234 553 Q HA -0.194 4.231 4.340 0.141 0.000 0.206 553 Q C 1.468 177.418 176.000 -0.084 0.000 0.980 553 Q CA 1.409 57.222 55.803 0.017 0.000 0.869 553 Q CB 0.204 28.982 28.738 0.067 0.000 0.912 553 Q HN 0.574 nan 8.270 nan 0.000 0.436 554 E N -0.782 119.369 120.200 -0.081 0.000 2.006 554 E HA -0.136 4.298 4.350 0.141 0.000 0.192 554 E C 1.684 178.197 176.600 -0.144 0.000 0.993 554 E CA 1.899 58.242 56.400 -0.094 0.000 0.808 554 E CB -0.115 29.540 29.700 -0.075 0.000 0.764 554 E HN 0.405 nan 8.360 nan 0.000 0.449 555 T N -1.989 112.458 114.554 -0.178 0.000 3.100 555 T HA 0.132 4.567 4.350 0.141 0.000 0.253 555 T C 0.515 175.031 174.700 -0.305 0.000 1.118 555 T CA 0.297 62.269 62.100 -0.213 0.000 1.058 555 T CB -0.174 68.559 68.868 -0.225 0.000 0.953 555 T HN 0.205 nan 8.240 nan 0.000 0.515 556 K N 2.030 122.146 120.400 -0.472 0.000 3.096 556 K HA -0.147 4.258 4.320 0.141 0.000 0.266 556 K C -0.134 175.926 176.600 -0.900 0.000 1.043 556 K CA 0.924 56.603 56.287 -1.013 0.000 0.758 556 K CB -2.149 29.955 32.500 -0.661 0.000 1.260 556 K HN 0.837 nan 8.250 nan 0.000 0.481 557 T N -3.321 110.946 114.554 -0.478 0.000 2.930 557 T HA 0.645 5.080 4.350 0.141 0.000 0.290 557 T C -0.034 174.757 174.700 0.153 0.000 1.052 557 T CA -0.718 61.326 62.100 -0.093 0.000 1.017 557 T CB 2.498 71.307 68.868 -0.098 0.000 1.137 557 T HN -0.011 nan 8.240 nan 0.000 0.511 558 T N 1.383 116.091 114.554 0.257 0.000 2.893 558 T HA 0.700 5.134 4.350 0.141 0.000 0.293 558 T C -0.654 174.119 174.700 0.122 0.000 1.027 558 T CA -0.555 61.709 62.100 0.273 0.000 0.988 558 T CB 1.912 71.007 68.868 0.378 0.000 1.043 558 T HN 0.815 nan 8.240 nan 0.000 0.461 559 T N 2.069 116.647 114.554 0.040 0.000 2.901 559 T HA 0.717 5.151 4.350 0.141 0.000 0.293 559 T C -0.903 173.793 174.700 -0.006 0.000 1.084 559 T CA -0.568 61.539 62.100 0.013 0.000 1.008 559 T CB 0.984 69.845 68.868 -0.012 0.000 1.170 559 T HN 0.444 nan 8.240 nan 0.000 0.509 560 I N 2.342 122.922 120.570 0.016 0.000 2.447 560 I HA 0.289 4.543 4.170 0.141 0.000 0.287 560 I C 0.728 176.884 176.117 0.065 0.000 1.023 560 I CA -0.905 60.412 61.300 0.028 0.000 1.083 560 I CB 2.095 40.106 38.000 0.018 0.000 1.245 560 I HN 0.701 nan 8.210 nan 0.000 0.434 561 T N 2.354 116.956 114.554 0.081 0.000 2.940 561 T HA 0.096 4.531 4.350 0.141 0.000 0.309 561 T C 0.812 175.627 174.700 0.192 0.000 1.056 561 T CA -0.111 62.044 62.100 0.092 0.000 1.137 561 T CB 0.423 69.322 68.868 0.051 0.000 0.976 561 T HN 0.720 nan 8.240 nan 0.000 0.547 562 N N -0.261 118.520 118.700 0.135 0.000 2.741 562 N HA -0.137 4.688 4.740 0.141 0.000 0.251 562 N C -0.554 175.127 175.510 0.284 0.000 1.112 562 N CA 0.737 53.886 53.050 0.164 0.000 0.750 562 N CB -1.871 36.643 38.487 0.045 0.000 1.119 562 N HN 0.615 nan 8.380 nan 0.000 0.561 563 V N 1.194 121.207 119.914 0.165 0.000 2.427 563 V HA 0.247 4.452 4.120 0.141 0.000 0.286 563 V C 0.860 176.976 176.094 0.037 0.000 1.034 563 V CA -0.486 61.836 62.300 0.037 0.000 0.893 563 V CB 1.850 33.637 31.823 -0.060 0.000 0.982 563 V HN 0.144 nan 8.190 nan 0.000 0.452 564 T N 3.853 118.423 114.554 0.027 0.000 2.902 564 T HA 0.147 4.581 4.350 0.141 0.000 0.301 564 T C 0.216 174.929 174.700 0.021 0.000 1.012 564 T CA 0.456 62.574 62.100 0.030 0.000 1.151 564 T CB 0.620 69.507 68.868 0.030 0.000 0.946 564 T HN 0.684 nan 8.240 nan 0.000 0.542 565 S N 1.460 117.179 115.700 0.031 0.000 2.532 565 S HA 0.572 5.126 4.470 0.141 0.000 0.299 565 S C -0.703 173.921 174.600 0.041 0.000 1.105 565 S CA -0.813 57.410 58.200 0.037 0.000 1.018 565 S CB 0.450 63.681 63.200 0.051 0.000 1.021 565 S HN 0.852 nan 8.310 nan 0.000 0.483 566 C N 4.279 123.603 119.300 0.040 0.000 2.455 566 C HA 0.557 5.101 4.460 0.141 0.000 0.320 566 C C 0.128 175.161 174.990 0.071 0.000 1.226 566 C CA -1.125 57.923 59.018 0.050 0.000 1.569 566 C CB 1.049 28.817 27.740 0.045 0.000 2.200 566 C HN 0.867 nan 8.230 nan 0.000 0.491 567 K N 1.481 121.927 120.400 0.076 0.000 2.295 567 K HA 0.473 4.877 4.320 0.141 0.000 0.270 567 K C -0.833 175.837 176.600 0.116 0.000 1.011 567 K CA 0.054 56.397 56.287 0.094 0.000 0.953 567 K CB 0.494 33.040 32.500 0.077 0.000 0.956 567 K HN 0.558 nan 8.250 nan 0.000 0.477 568 L N 3.861 125.179 121.223 0.158 0.000 2.408 568 L HA 0.213 4.638 4.340 0.141 0.000 0.257 568 L C 0.189 177.200 176.870 0.235 0.000 1.053 568 L CA -0.023 54.963 54.840 0.243 0.000 0.922 568 L CB 0.691 42.930 42.059 0.300 0.000 1.261 568 L HN 0.790 nan 8.230 nan 0.000 0.458 569 E N 0.480 120.746 120.200 0.111 0.000 2.714 569 E HA 0.160 4.595 4.350 0.141 0.000 0.219 569 E C 0.035 176.582 176.600 -0.090 0.000 0.979 569 E CA -0.206 56.173 56.400 -0.034 0.000 1.092 569 E CB 1.074 30.769 29.700 -0.008 0.000 1.049 569 E HN 0.370 nan 8.360 nan 0.000 0.487 570 S N 0.293 116.001 115.700 0.014 0.000 2.533 570 S HA 0.114 4.669 4.470 0.141 0.000 0.271 570 S C 0.488 175.187 174.600 0.165 0.000 1.143 570 S CA -0.753 57.461 58.200 0.024 0.000 0.891 570 S CB 1.727 64.944 63.200 0.028 0.000 1.105 570 S HN 0.240 nan 8.310 nan 0.000 0.468 571 E N 1.366 121.662 120.200 0.160 0.000 2.274 571 E HA -0.098 4.336 4.350 0.141 0.000 0.194 571 E C 0.935 177.594 176.600 0.098 0.000 0.996 571 E CA 0.995 57.516 56.400 0.203 0.000 0.840 571 E CB -0.257 29.535 29.700 0.152 0.000 0.772 571 E HN 0.741 nan 8.360 nan 0.000 0.491 572 E N 0.351 120.592 120.200 0.068 0.000 2.106 572 E HA -0.141 4.293 4.350 0.141 0.000 0.192 572 E C 1.777 178.404 176.600 0.045 0.000 0.984 572 E CA 1.269 57.693 56.400 0.041 0.000 0.806 572 E CB -0.083 29.634 29.700 0.028 0.000 0.750 572 E HN 0.190 nan 8.360 nan 0.000 0.458 573 M N 0.149 119.790 119.600 0.067 0.000 2.077 573 M HA -0.096 4.468 4.480 0.141 0.000 0.261 573 M C 2.012 178.353 176.300 0.068 0.000 1.070 573 M CA 1.248 56.590 55.300 0.069 0.000 1.125 573 M CB -0.419 32.234 32.600 0.088 0.000 1.339 573 M HN 0.012 nan 8.290 nan 0.000 0.409 574 V N 0.307 120.273 119.914 0.087 0.000 2.380 574 V HA -0.307 3.897 4.120 0.141 0.000 0.251 574 V C 2.392 178.479 176.094 -0.012 0.000 1.063 574 V CA 2.233 64.555 62.300 0.037 0.000 1.055 574 V CB -0.999 30.823 31.823 -0.002 0.000 0.657 574 V HN 0.578 nan 8.190 nan 0.000 0.455 575 E N 0.225 120.423 120.200 -0.002 0.000 2.038 575 E HA -0.216 4.219 4.350 0.141 0.000 0.195 575 E C 2.208 178.796 176.600 -0.021 0.000 1.000 575 E CA 2.055 58.441 56.400 -0.025 0.000 0.803 575 E CB -0.101 29.593 29.700 -0.010 0.000 0.750 575 E HN 0.655 nan 8.360 nan 0.000 0.448 576 I N 0.243 120.815 120.570 0.003 0.000 2.226 576 I HA -0.254 4.000 4.170 0.141 0.000 0.245 576 I C 2.510 178.636 176.117 0.015 0.000 1.100 576 I CA 1.103 62.409 61.300 0.009 0.000 1.374 576 I CB -0.962 37.051 38.000 0.022 0.000 1.057 576 I HN 0.147 nan 8.210 nan 0.000 0.413 577 I N 1.398 121.986 120.570 0.029 0.000 2.113 577 I HA -0.285 3.969 4.170 0.141 0.000 0.238 577 I C 2.814 178.933 176.117 0.004 0.000 1.070 577 I CA 1.544 62.875 61.300 0.052 0.000 1.332 577 I CB -0.406 37.657 38.000 0.105 0.000 1.044 577 I HN 0.151 nan 8.210 nan 0.000 0.402 578 L N 0.555 121.741 121.223 -0.062 0.000 2.079 578 L HA -0.242 4.183 4.340 0.141 0.000 0.210 578 L C 2.650 179.441 176.870 -0.132 0.000 1.081 578 L CA 1.376 56.111 54.840 -0.175 0.000 0.752 578 L CB -0.751 41.165 42.059 -0.238 0.000 0.896 578 L HN 0.316 nan 8.230 nan 0.000 0.433 579 K N 1.151 121.503 120.400 -0.080 0.000 2.147 579 K HA -0.232 4.173 4.320 0.141 0.000 0.205 579 K C 2.095 178.678 176.600 -0.029 0.000 1.049 579 K CA 1.488 57.740 56.287 -0.058 0.000 0.936 579 K CB 0.139 32.615 32.500 -0.039 0.000 0.722 579 K HN 0.201 nan 8.250 nan 0.000 0.446 580 K N 0.214 120.610 120.400 -0.006 0.000 2.044 580 K HA 0.008 4.413 4.320 0.141 0.000 0.204 580 K C 1.944 178.584 176.600 0.067 0.000 1.049 580 K CA 1.201 57.510 56.287 0.037 0.000 0.945 580 K CB -0.243 32.295 32.500 0.064 0.000 0.724 580 K HN 0.064 nan 8.250 nan 0.000 0.440 581 A N 1.169 124.009 122.820 0.033 0.000 1.908 581 A HA -0.235 4.170 4.320 0.141 0.000 0.218 581 A C 2.055 179.669 177.584 0.049 0.000 1.181 581 A CA 2.085 54.150 52.037 0.047 0.000 0.627 581 A CB -1.072 17.679 19.000 -0.415 0.000 0.818 581 A HN 0.515 nan 8.150 nan 0.000 0.445 582 N N -0.340 118.331 118.700 -0.048 0.000 2.058 582 N HA -0.141 4.683 4.740 0.141 0.000 0.191 582 N C 1.585 177.096 175.510 0.001 0.000 1.037 582 N CA 1.861 54.882 53.050 -0.048 0.000 0.848 582 N CB -0.277 38.154 38.487 -0.094 0.000 1.021 582 N HN 0.469 nan 8.380 nan 0.000 0.422 583 K N -0.265 120.140 120.400 0.009 0.000 2.280 583 K HA 0.036 4.440 4.320 0.141 0.000 0.202 583 K C 1.814 178.438 176.600 0.040 0.000 1.047 583 K CA 0.505 56.803 56.287 0.018 0.000 0.942 583 K CB -0.005 32.503 32.500 0.013 0.000 0.739 583 K HN 0.207 nan 8.250 nan 0.000 0.457 584 L N 0.104 121.373 121.223 0.076 0.000 2.095 584 L HA -0.094 4.330 4.340 0.141 0.000 0.204 584 L C 1.982 178.907 176.870 0.092 0.000 1.080 584 L CA 0.941 55.837 54.840 0.094 0.000 0.759 584 L CB 0.034 42.190 42.059 0.162 0.000 0.914 584 L HN 0.099 nan 8.230 nan 0.000 0.439 585 R N -1.349 119.218 120.500 0.113 0.000 2.254 585 R HA 0.240 4.664 4.340 0.141 0.000 0.193 585 R C 0.833 177.166 176.300 0.055 0.000 0.929 585 R CA 0.044 56.202 56.100 0.096 0.000 1.038 585 R CB -0.202 30.189 30.300 0.152 0.000 1.009 585 R HN 0.093 nan 8.270 nan 0.000 0.512 586 S N 1.495 117.217 115.700 0.037 0.000 2.585 586 S HA 0.127 4.681 4.470 0.141 0.000 0.273 586 S C 0.035 174.650 174.600 0.025 0.000 1.339 586 S CA -0.016 58.198 58.200 0.023 0.000 1.028 586 S CB 1.082 64.283 63.200 0.003 0.000 0.906 586 S HN 0.133 nan 8.310 nan 0.000 0.528 587 T N 3.110 117.682 114.554 0.029 0.000 2.775 587 T HA 0.459 4.894 4.350 0.141 0.000 0.281 587 T C -0.028 174.684 174.700 0.020 0.000 0.908 587 T CA -0.228 61.886 62.100 0.024 0.000 1.123 587 T CB -0.264 68.619 68.868 0.026 0.000 0.879 587 T HN 0.648 nan 8.240 nan 0.000 0.547 588 A N 2.593 125.422 122.820 0.015 0.000 2.449 588 A HA 0.681 5.085 4.320 0.141 0.000 0.302 588 A C 1.259 178.848 177.584 0.008 0.000 1.048 588 A CA -0.528 51.515 52.037 0.011 0.000 0.708 588 A CB 1.158 20.164 19.000 0.009 0.000 1.274 588 A HN 0.686 nan 8.150 nan 0.000 0.410 589 S N 1.125 116.829 115.700 0.007 0.000 2.380 589 S HA -0.246 4.308 4.470 0.141 0.000 0.229 589 S C 1.452 176.054 174.600 0.003 0.000 1.050 589 S CA 2.443 60.646 58.200 0.005 0.000 1.100 589 S CB -1.269 61.933 63.200 0.004 0.000 0.984 589 S HN 1.800 nan 8.310 nan 0.000 0.434 590 T N -0.067 114.488 114.554 0.002 0.000 3.473 590 T HA 0.651 5.085 4.350 0.141 0.000 0.247 590 T C 0.105 174.804 174.700 -0.001 0.000 1.010 590 T CA -0.064 62.036 62.100 -0.001 0.000 0.940 590 T CB -0.669 68.198 68.868 -0.001 0.000 1.068 590 T HN 0.662 nan 8.240 nan 0.000 0.604 591 A N 0.298 123.119 122.820 0.003 0.000 2.337 591 A HA 0.675 5.080 4.320 0.141 0.000 0.329 591 A C 0.570 178.156 177.584 0.004 0.000 1.146 591 A CA -0.853 51.187 52.037 0.005 0.000 0.800 591 A CB 1.260 20.267 19.000 0.012 0.000 1.220 591 A HN 0.298 nan 8.150 nan 0.000 0.472 592 S N 2.132 117.834 115.700 0.003 0.000 3.456 592 S HA 0.015 4.569 4.470 0.141 0.000 0.229 592 S C 1.242 175.861 174.600 0.031 0.000 1.416 592 S CA -0.373 57.831 58.200 0.006 0.000 1.197 592 S CB -0.720 62.466 63.200 -0.024 0.000 1.201 592 S HN 0.729 nan 8.310 nan 0.000 0.479 593 N N 1.735 120.447 118.700 0.019 0.000 2.381 593 N HA -0.103 4.722 4.740 0.141 0.000 0.182 593 N C 1.291 176.803 175.510 0.003 0.000 1.025 593 N CA 0.807 53.865 53.050 0.014 0.000 0.888 593 N CB 0.268 38.761 38.487 0.010 0.000 0.965 593 N HN 0.560 nan 8.380 nan 0.000 0.438 594 E N -0.528 119.678 120.200 0.010 0.000 2.031 594 E HA -0.210 4.225 4.350 0.141 0.000 0.193 594 E C 1.804 178.397 176.600 -0.013 0.000 0.994 594 E CA 1.325 57.726 56.400 0.002 0.000 0.800 594 E CB -0.312 29.396 29.700 0.013 0.000 0.752 594 E HN 0.460 nan 8.360 nan 0.000 0.447 595 H N 0.109 119.113 119.070 -0.110 0.000 2.353 595 H HA -0.019 4.626 4.556 0.147 0.000 0.300 595 H C 1.844 177.062 175.328 -0.183 0.000 1.090 595 H CA 1.876 57.799 56.048 -0.208 0.000 1.327 595 H CB 0.025 29.623 29.762 -0.274 0.000 1.383 595 H HN 0.007 nan 8.280 nan 0.000 0.508 596 S N -0.573 115.083 115.700 -0.074 0.000 2.399 596 S HA -0.198 4.356 4.470 0.141 0.000 0.231 596 S C 2.298 176.839 174.600 -0.099 0.000 1.022 596 S CA 1.083 59.236 58.200 -0.078 0.000 0.983 596 S CB -0.381 62.825 63.200 0.009 0.000 0.803 596 S HN 0.716 nan 8.310 nan 0.000 0.480 597 S N 1.355 117.003 115.700 -0.086 0.000 2.453 597 S HA 0.067 4.621 4.470 0.141 0.000 0.231 597 S C 1.473 176.016 174.600 -0.094 0.000 1.005 597 S CA 0.350 58.507 58.200 -0.072 0.000 0.949 597 S CB -0.110 63.057 63.200 -0.054 0.000 0.774 597 S HN 0.235 nan 8.310 nan 0.000 0.510 598 R N 1.868 122.283 120.500 -0.142 0.000 2.427 598 R HA 0.348 4.772 4.340 0.141 0.000 0.262 598 R C 0.266 176.481 176.300 -0.141 0.000 0.943 598 R CA 0.299 56.332 56.100 -0.112 0.000 1.081 598 R CB -0.063 30.216 30.300 -0.035 0.000 1.166 598 R HN 0.663 nan 8.270 nan 0.000 0.534 599 S N -0.671 114.901 115.700 -0.213 0.000 2.627 599 S HA 0.501 5.055 4.470 0.141 0.000 0.283 599 S C -0.724 173.819 174.600 -0.096 0.000 1.127 599 S CA -0.899 57.177 58.200 -0.206 0.000 0.863 599 S CB 2.062 65.090 63.200 -0.286 0.000 1.121 599 S HN 0.122 nan 8.310 nan 0.000 0.479 600 H N 1.407 120.491 119.070 0.023 0.000 2.467 600 H HA 0.702 5.334 4.556 0.128 0.000 0.331 600 H C 0.076 175.420 175.328 0.028 0.000 1.120 600 H CA -0.423 55.654 56.048 0.049 0.000 1.270 600 H CB 1.527 31.343 29.762 0.089 0.000 1.466 600 H HN 0.820 nan 8.280 nan 0.000 0.504 601 S N 2.805 118.613 115.700 0.181 0.000 2.500 601 S HA 0.679 5.233 4.470 0.141 0.000 0.301 601 S C -0.720 173.989 174.600 0.182 0.000 1.092 601 S CA -0.783 57.468 58.200 0.084 0.000 1.030 601 S CB 0.704 63.967 63.200 0.105 0.000 1.031 601 S HN 0.364 nan 8.310 nan 0.000 0.483 602 I N 3.243 123.901 120.570 0.147 0.000 2.447 602 I HA 0.450 4.704 4.170 0.141 0.000 0.287 602 I C -1.111 175.234 176.117 0.380 0.000 1.023 602 I CA -0.391 61.039 61.300 0.217 0.000 1.083 602 I CB 1.697 39.764 38.000 0.113 0.000 1.245 602 I HN 0.735 nan 8.210 nan 0.000 0.434 603 F N 7.291 127.388 119.950 0.244 0.000 2.361 603 F HA 0.633 5.243 4.527 0.138 0.000 0.364 603 F C -0.276 175.531 175.800 0.012 0.000 1.120 603 F CA -0.462 57.644 58.000 0.178 0.000 1.102 603 F CB 0.573 39.538 39.000 -0.058 0.000 1.183 603 F HN 0.244 nan 8.300 nan 0.000 0.476 604 I N 7.119 127.595 120.570 -0.157 0.000 2.359 604 I HA 0.402 4.657 4.170 0.141 0.000 0.294 604 I C -0.542 175.367 176.117 -0.346 0.000 0.987 604 I CA -0.560 60.617 61.300 -0.206 0.000 1.225 604 I CB 1.589 39.480 38.000 -0.182 0.000 1.366 604 I HN 0.391 nan 8.210 nan 0.000 0.466 605 I N 5.251 125.612 120.570 -0.349 0.000 2.466 605 I HA 0.333 4.587 4.170 0.141 0.000 0.289 605 I C -0.729 175.129 176.117 -0.432 0.000 1.026 605 I CA -0.605 60.525 61.300 -0.283 0.000 1.078 605 I CB 1.446 39.414 38.000 -0.053 0.000 1.249 605 I HN 0.507 nan 8.210 nan 0.000 0.429 606 H N 7.214 126.257 119.070 -0.044 0.000 2.481 606 H HA 0.495 5.135 4.556 0.141 0.000 0.333 606 H C -0.907 174.317 175.328 -0.174 0.000 1.066 606 H CA -0.664 55.287 56.048 -0.161 0.000 1.209 606 H CB 1.943 31.664 29.762 -0.068 0.000 1.445 606 H HN 0.341 nan 8.280 nan 0.000 0.488 607 L N 2.980 124.090 121.223 -0.189 0.000 2.294 607 L HA 0.315 4.740 4.340 0.141 0.000 0.283 607 L C -0.138 176.675 176.870 -0.095 0.000 1.015 607 L CA -0.618 54.188 54.840 -0.057 0.000 0.831 607 L CB 1.124 43.160 42.059 -0.039 0.000 1.217 607 L HN 0.424 nan 8.230 nan 0.000 0.420 608 S N 1.571 117.322 115.700 0.084 0.000 2.474 608 S HA 0.764 5.319 4.470 0.141 0.000 0.321 608 S C 0.151 174.800 174.600 0.082 0.000 1.080 608 S CA -0.718 57.586 58.200 0.172 0.000 1.106 608 S CB 1.803 65.198 63.200 0.326 0.000 0.984 608 S HN 0.728 nan 8.310 nan 0.000 0.464 609 G N 1.496 110.225 108.800 -0.118 0.000 2.495 609 G HA2 0.652 4.697 3.960 0.141 0.000 0.318 609 G HA3 0.652 4.697 3.960 0.141 0.000 0.318 609 G C -0.736 174.149 174.900 -0.024 0.000 1.257 609 G CA -0.859 43.887 45.100 -0.591 0.000 0.962 609 G HN 0.811 nan 8.290 nan 0.000 0.483 610 S N 0.768 116.424 115.700 -0.074 0.000 2.548 610 S HA 0.557 5.112 4.470 0.141 0.000 0.286 610 S C -0.898 173.411 174.600 -0.486 0.000 1.098 610 S CA -1.104 56.867 58.200 -0.380 0.000 0.930 610 S CB 2.303 65.191 63.200 -0.520 0.000 1.070 610 S HN 0.476 nan 8.310 nan 0.000 0.480 611 N N 0.992 119.200 118.700 -0.821 0.000 2.511 611 N HA 0.403 5.227 4.740 0.141 0.000 0.249 611 N C 1.071 176.303 175.510 -0.464 0.000 0.971 611 N CA -0.158 52.384 53.050 -0.848 0.000 0.938 611 N CB 1.573 39.285 38.487 -1.293 0.000 1.131 611 N HN 0.797 nan 8.380 nan 0.000 0.505 612 A N 4.618 127.252 122.820 -0.310 0.000 1.903 612 A HA -0.259 4.146 4.320 0.141 0.000 0.219 612 A C 2.017 179.501 177.584 -0.166 0.000 1.191 612 A CA 2.115 54.039 52.037 -0.190 0.000 0.638 612 A CB -0.304 18.617 19.000 -0.130 0.000 0.823 612 A HN 0.815 nan 8.150 nan 0.000 0.451 613 K N -2.447 117.842 120.400 -0.185 0.000 2.063 613 K HA -0.001 4.403 4.320 0.141 0.000 0.204 613 K C 1.829 178.337 176.600 -0.153 0.000 1.039 613 K CA 1.546 57.748 56.287 -0.141 0.000 0.957 613 K CB -0.847 31.583 32.500 -0.118 0.000 0.764 613 K HN 0.160 nan 8.250 nan 0.000 0.447 614 T N -0.012 114.408 114.554 -0.223 0.000 2.929 614 T HA -0.011 4.423 4.350 0.141 0.000 0.271 614 T C 1.286 175.885 174.700 -0.169 0.000 1.085 614 T CA 1.515 63.494 62.100 -0.200 0.000 1.125 614 T CB -0.572 68.128 68.868 -0.280 0.000 0.874 614 T HN 0.735 nan 8.240 nan 0.000 0.494 615 G N 1.033 109.711 108.800 -0.204 0.000 2.212 615 G HA2 -0.210 3.834 3.960 0.141 0.000 0.266 615 G HA3 -0.210 3.834 3.960 0.141 0.000 0.266 615 G C 0.367 175.239 174.900 -0.047 0.000 0.978 615 G CA 0.276 45.313 45.100 -0.104 0.000 0.632 615 G HN 0.951 nan 8.290 nan 0.000 0.537 616 A N 0.235 122.955 122.820 -0.166 0.000 2.448 616 A HA 0.602 5.007 4.320 0.141 0.000 0.239 616 A C 0.393 177.965 177.584 -0.020 0.000 1.080 616 A CA 0.456 52.475 52.037 -0.030 0.000 0.779 616 A CB 0.247 19.231 19.000 -0.027 0.000 1.026 616 A HN 0.604 nan 8.150 nan 0.000 0.499 617 H N -0.841 118.323 119.070 0.156 0.000 2.928 617 H HA 0.664 5.304 4.556 0.140 0.000 0.371 617 H C -1.070 174.438 175.328 0.300 0.000 1.186 617 H CA -0.288 55.892 56.048 0.220 0.000 1.134 617 H CB 2.194 32.015 29.762 0.098 0.000 1.824 617 H HN 0.683 nan 8.280 nan 0.000 0.554 618 S N 1.405 117.310 115.700 0.341 0.000 2.543 618 S HA 0.404 4.959 4.470 0.141 0.000 0.271 618 S C -2.191 172.549 174.600 0.233 0.000 1.148 618 S CA -0.534 57.784 58.200 0.196 0.000 0.914 618 S CB 1.118 64.310 63.200 -0.014 0.000 1.096 618 S HN 0.529 nan 8.310 nan 0.000 0.471 619 Y N 2.202 122.541 120.300 0.064 0.000 2.361 619 Y HA 0.618 5.252 4.550 0.140 0.000 0.328 619 Y C -0.124 175.807 175.900 0.052 0.000 1.044 619 Y CA -0.111 58.032 58.100 0.070 0.000 1.085 619 Y CB 1.712 40.203 38.460 0.052 0.000 1.194 619 Y HN 0.878 nan 8.280 nan 0.000 0.438 620 G N 2.673 111.309 108.800 -0.273 0.000 2.638 620 G HA2 0.572 4.617 3.960 0.141 0.000 0.302 620 G HA3 0.572 4.617 3.960 0.141 0.000 0.302 620 G C -1.517 173.260 174.900 -0.204 0.000 1.365 620 G CA -0.809 44.215 45.100 -0.128 0.000 0.987 620 G HN 0.446 nan 8.290 nan 0.000 0.495 621 T N 1.183 115.706 114.554 -0.052 0.000 2.841 621 T HA 0.590 5.024 4.350 0.141 0.000 0.283 621 T C -0.494 174.169 174.700 -0.062 0.000 1.000 621 T CA -0.253 61.815 62.100 -0.053 0.000 0.977 621 T CB 1.395 70.335 68.868 0.119 0.000 0.979 621 T HN 0.304 nan 8.240 nan 0.000 0.446 622 L N 3.715 124.866 121.223 -0.119 0.000 2.333 622 L HA 0.523 4.947 4.340 0.141 0.000 0.280 622 L C -0.347 176.469 176.870 -0.090 0.000 1.004 622 L CA -0.712 54.078 54.840 -0.083 0.000 0.820 622 L CB 1.267 43.288 42.059 -0.064 0.000 1.247 622 L HN 0.570 nan 8.230 nan 0.000 0.416 623 N N 4.487 123.136 118.700 -0.086 0.000 2.443 623 N HA 0.616 5.440 4.740 0.141 0.000 0.269 623 N C -1.352 174.076 175.510 -0.137 0.000 0.985 623 N CA -0.457 52.539 53.050 -0.090 0.000 0.921 623 N CB 1.565 39.993 38.487 -0.098 0.000 1.195 623 N HN 0.398 nan 8.380 nan 0.000 0.492 624 L N 2.272 123.470 121.223 -0.043 0.000 2.301 624 L HA 0.542 4.967 4.340 0.141 0.000 0.278 624 L C -0.778 176.090 176.870 -0.004 0.000 1.022 624 L CA -1.065 53.739 54.840 -0.060 0.000 0.854 624 L CB 0.792 42.833 42.059 -0.031 0.000 1.226 624 L HN 0.200 nan 8.230 nan 0.000 0.429 625 V N 0.948 120.808 119.914 -0.089 0.000 2.427 625 V HA 0.279 4.484 4.120 0.141 0.000 0.286 625 V C -0.295 175.864 176.094 0.109 0.000 1.034 625 V CA -0.435 61.887 62.300 0.036 0.000 0.893 625 V CB 1.964 33.819 31.823 0.054 0.000 0.982 625 V HN 0.586 nan 8.190 nan 0.000 0.452 626 D N 4.750 125.237 120.400 0.145 0.000 2.472 626 D HA 0.403 5.128 4.640 0.141 0.000 0.234 626 D C -0.100 176.295 176.300 0.158 0.000 1.088 626 D CA -0.277 53.801 54.000 0.130 0.000 0.882 626 D CB 0.667 41.542 40.800 0.127 0.000 1.037 626 D HN 0.400 nan 8.370 nan 0.000 0.520 627 L N 1.470 122.785 121.223 0.152 0.000 2.474 627 L HA 0.418 4.843 4.340 0.141 0.000 0.259 627 L C 1.211 178.200 176.870 0.198 0.000 1.232 627 L CA -0.791 54.154 54.840 0.176 0.000 0.821 627 L CB 0.332 42.428 42.059 0.060 0.000 1.108 627 L HN 0.356 nan 8.230 nan 0.000 0.495 628 A N 0.408 123.449 122.820 0.368 0.000 2.351 628 A HA 0.481 4.886 4.320 0.141 0.000 0.257 628 A C 0.523 178.079 177.584 -0.047 0.000 1.087 628 A CA 0.014 52.102 52.037 0.085 0.000 0.798 628 A CB 0.110 19.079 19.000 -0.051 0.000 1.033 628 A HN 0.789 nan 8.150 nan 0.000 0.488 629 G N 0.338 109.079 108.800 -0.097 0.000 2.305 629 G HA2 0.316 4.361 3.960 0.141 0.000 0.243 629 G HA3 0.316 4.361 3.960 0.141 0.000 0.243 629 G C 0.960 175.729 174.900 -0.218 0.000 1.288 629 G CA 0.394 45.394 45.100 -0.166 0.000 0.901 629 G HN 1.417 nan 8.290 nan 0.000 0.516 630 S N 0.950 116.430 115.700 -0.367 0.000 2.593 630 S HA 0.023 4.578 4.470 0.141 0.000 0.217 630 S C 0.916 175.406 174.600 -0.184 0.000 0.966 630 S CA 0.100 58.072 58.200 -0.379 0.000 0.914 630 S CB -0.130 62.585 63.200 -0.807 0.000 0.776 630 S HN 0.802 nan 8.310 nan 0.000 0.523 631 E N 2.014 122.129 120.200 -0.142 0.000 2.442 631 E HA 0.053 4.488 4.350 0.141 0.000 0.262 631 E C -0.127 176.447 176.600 -0.042 0.000 1.004 631 E CA -0.118 56.236 56.400 -0.075 0.000 0.928 631 E CB 0.692 30.353 29.700 -0.066 0.000 0.937 631 E HN 0.332 nan 8.360 nan 0.000 0.446 643 L N 1.031 122.250 121.223 -0.007 0.000 2.044 643 L HA 0.102 4.526 4.340 0.141 0.000 0.205 643 L C 1.998 178.858 176.870 -0.017 0.000 1.075 643 L CA 1.241 56.075 54.840 -0.009 0.000 0.747 643 L CB 0.006 42.062 42.059 -0.006 0.000 0.903 643 L HN 0.272 nan 8.230 nan 0.000 0.435 644 R N -0.296 120.190 120.500 -0.023 0.000 2.148 644 R HA -0.205 4.219 4.340 0.141 0.000 0.227 644 R C 1.946 178.217 176.300 -0.048 0.000 1.103 644 R CA 1.546 57.627 56.100 -0.031 0.000 0.983 644 R CB -0.819 29.461 30.300 -0.033 0.000 0.874 644 R HN 0.580 nan 8.270 nan 0.000 0.451 645 E N 1.340 121.506 120.200 -0.056 0.000 2.047 645 E HA -0.119 4.316 4.350 0.141 0.000 0.191 645 E C 1.285 177.848 176.600 -0.062 0.000 0.987 645 E CA 1.567 57.916 56.400 -0.085 0.000 0.799 645 E CB 0.001 29.657 29.700 -0.072 0.000 0.752 645 E HN 0.152 nan 8.360 nan 0.000 0.449 646 T N 0.741 115.274 114.554 -0.034 0.000 2.833 646 T HA -0.114 4.321 4.350 0.141 0.000 0.269 646 T C 1.713 176.399 174.700 -0.023 0.000 1.054 646 T CA 1.007 63.092 62.100 -0.026 0.000 1.135 646 T CB -0.094 68.766 68.868 -0.014 0.000 0.869 646 T HN 0.108 nan 8.240 nan 0.000 0.466 647 Q N 0.970 120.756 119.800 -0.023 0.000 2.172 647 Q HA 0.055 4.480 4.340 0.141 0.000 0.200 647 Q C 2.263 178.253 176.000 -0.016 0.000 0.964 647 Q CA 0.858 56.652 55.803 -0.014 0.000 0.855 647 Q CB -0.464 28.266 28.738 -0.014 0.000 0.918 647 Q HN 0.407 nan 8.270 nan 0.000 0.444 648 N N 0.297 118.975 118.700 -0.037 0.000 2.039 648 N HA -0.088 4.737 4.740 0.141 0.000 0.193 648 N C 1.938 177.432 175.510 -0.027 0.000 1.044 648 N CA 1.058 54.082 53.050 -0.044 0.000 0.847 648 N CB -0.316 38.115 38.487 -0.095 0.000 1.030 648 N HN 0.231 nan 8.380 nan 0.000 0.422 649 I N 1.086 121.626 120.570 -0.051 0.000 2.163 649 I HA -0.280 3.975 4.170 0.141 0.000 0.243 649 I C 2.207 178.337 176.117 0.023 0.000 1.085 649 I CA 1.251 62.527 61.300 -0.040 0.000 1.347 649 I CB -0.137 37.825 38.000 -0.062 0.000 1.044 649 I HN 0.043 nan 8.210 nan 0.000 0.408 650 K N 0.836 121.242 120.400 0.010 0.000 2.009 650 K HA -0.165 4.239 4.320 0.141 0.000 0.210 650 K C 2.092 178.723 176.600 0.051 0.000 1.049 650 K CA 1.412 57.715 56.287 0.027 0.000 0.929 650 K CB -0.054 32.455 32.500 0.015 0.000 0.714 650 K HN 0.085 nan 8.250 nan 0.000 0.440 651 K N -0.073 120.352 120.400 0.042 0.000 2.148 651 K HA -0.046 4.358 4.320 0.141 0.000 0.204 651 K C 2.316 178.961 176.600 0.075 0.000 1.050 651 K CA 1.091 57.407 56.287 0.049 0.000 0.942 651 K CB -0.302 32.216 32.500 0.030 0.000 0.724 651 K HN 0.117 nan 8.250 nan 0.000 0.446 652 S N 1.308 117.067 115.700 0.098 0.000 2.356 652 S HA -0.061 4.493 4.470 0.141 0.000 0.223 652 S C 2.071 176.764 174.600 0.156 0.000 1.032 652 S CA 0.751 59.045 58.200 0.156 0.000 1.005 652 S CB -0.127 63.231 63.200 0.263 0.000 0.867 652 S HN 0.199 nan 8.310 nan 0.000 0.449 653 L N 1.025 122.343 121.223 0.158 0.000 2.056 653 L HA -0.045 4.379 4.340 0.141 0.000 0.207 653 L C 2.924 179.908 176.870 0.189 0.000 1.078 653 L CA 1.468 56.390 54.840 0.137 0.000 0.749 653 L CB -0.687 41.433 42.059 0.101 0.000 0.901 653 L HN 0.422 nan 8.230 nan 0.000 0.433 654 S N -0.942 114.855 115.700 0.161 0.000 2.383 654 S HA -0.244 4.310 4.470 0.141 0.000 0.227 654 S C 2.259 176.928 174.600 0.115 0.000 1.026 654 S CA 1.447 59.748 58.200 0.169 0.000 0.981 654 S CB -0.451 62.811 63.200 0.103 0.000 0.818 654 S HN 0.578 nan 8.310 nan 0.000 0.472 655 C N 1.077 120.427 119.300 0.083 0.000 2.432 655 C HA 0.009 4.554 4.460 0.141 0.000 0.277 655 C C 2.507 177.511 174.990 0.023 0.000 1.249 655 C CA 1.123 60.166 59.018 0.042 0.000 1.725 655 C CB -1.682 26.089 27.740 0.052 0.000 2.028 655 C HN 0.688 nan 8.230 nan 0.000 0.477 656 L N 1.951 123.200 121.223 0.044 0.000 2.043 656 L HA 0.053 4.477 4.340 0.141 0.000 0.212 656 L C 2.449 179.304 176.870 -0.026 0.000 1.075 656 L CA 2.687 57.513 54.840 -0.023 0.000 0.752 656 L CB -1.344 40.669 42.059 -0.078 0.000 0.891 656 L HN 0.440 nan 8.230 nan 0.000 0.432 657 G N -1.309 107.544 108.800 0.088 0.000 2.418 657 G HA2 -0.264 3.781 3.960 0.141 0.000 0.217 657 G HA3 -0.264 3.781 3.960 0.141 0.000 0.217 657 G C 1.299 176.116 174.900 -0.137 0.000 1.158 657 G CA 0.791 45.816 45.100 -0.125 0.000 0.771 657 G HN 0.437 nan 8.290 nan 0.000 0.545 658 D N 0.279 120.630 120.400 -0.081 0.000 2.104 658 D HA -0.107 4.618 4.640 0.141 0.000 0.194 658 D C 2.784 179.038 176.300 -0.077 0.000 0.994 658 D CA 0.939 54.883 54.000 -0.092 0.000 0.830 658 D CB -0.443 40.309 40.800 -0.079 0.000 0.959 658 D HN 0.208 nan 8.370 nan 0.000 0.452 659 V N 1.636 121.480 119.914 -0.117 0.000 2.270 659 V HA -0.208 3.996 4.120 0.141 0.000 0.245 659 V C 2.509 178.535 176.094 -0.113 0.000 1.043 659 V CA 0.980 63.166 62.300 -0.191 0.000 1.014 659 V CB -0.260 31.423 31.823 -0.234 0.000 0.645 659 V HN 0.154 nan 8.190 nan 0.000 0.447 660 I N 0.272 120.790 120.570 -0.086 0.000 2.163 660 I HA -0.270 3.984 4.170 0.141 0.000 0.243 660 I C 2.429 178.516 176.117 -0.051 0.000 1.085 660 I CA 2.425 63.688 61.300 -0.061 0.000 1.347 660 I CB -1.560 36.377 38.000 -0.106 0.000 1.044 660 I HN 0.532 nan 8.210 nan 0.000 0.408 661 H N 1.425 120.401 119.070 -0.156 0.000 2.293 661 H HA -0.110 4.532 4.556 0.142 0.000 0.300 661 H C 2.253 177.523 175.328 -0.097 0.000 1.082 661 H CA 2.267 58.232 56.048 -0.138 0.000 1.308 661 H CB 0.075 29.739 29.762 -0.163 0.000 1.375 661 H HN 0.237 nan 8.280 nan 0.000 0.495 662 A N 0.965 123.845 122.820 0.100 0.000 1.917 662 A HA -0.161 4.243 4.320 0.141 0.000 0.219 662 A C 2.546 180.100 177.584 -0.049 0.000 1.182 662 A CA 1.746 53.808 52.037 0.041 0.000 0.633 662 A CB -1.005 17.993 19.000 -0.004 0.000 0.819 662 A HN 0.532 nan 8.150 nan 0.000 0.448 663 L N -0.917 120.276 121.223 -0.050 0.000 2.131 663 L HA -0.126 4.299 4.340 0.141 0.000 0.210 663 L C 2.632 179.480 176.870 -0.037 0.000 1.092 663 L CA 0.962 55.796 54.840 -0.010 0.000 0.759 663 L CB -0.546 41.535 42.059 0.036 0.000 0.903 663 L HN 0.517 nan 8.230 nan 0.000 0.435 664 G N -1.424 107.313 108.800 -0.105 0.000 2.650 664 G HA2 -0.109 3.935 3.960 0.141 0.000 0.214 664 G HA3 -0.109 3.935 3.960 0.141 0.000 0.214 664 G C 0.714 175.526 174.900 -0.147 0.000 1.136 664 G CA -0.208 44.816 45.100 -0.125 0.000 0.789 664 G HN 0.202 nan 8.290 nan 0.000 0.536 665 Q N 0.971 120.671 119.800 -0.166 0.000 2.373 665 Q HA 0.390 4.814 4.340 0.141 0.000 0.255 665 Q C -1.766 174.202 176.000 -0.055 0.000 0.980 665 Q CA -1.034 54.693 55.803 -0.127 0.000 0.882 665 Q CB 0.860 29.540 28.738 -0.097 0.000 1.249 665 Q HN 0.141 nan 8.270 nan 0.000 0.438 673 I N 3.825 124.401 120.570 0.011 0.000 2.662 673 I HA 0.011 4.265 4.170 0.141 0.000 0.285 673 I C -1.514 174.435 176.117 -0.280 0.000 1.161 673 I CA -1.515 59.626 61.300 -0.265 0.000 1.415 673 I CB -0.059 37.573 38.000 -0.613 0.000 1.385 673 I HN 0.346 nan 8.210 nan 0.000 0.552 674 P HA 0.061 nan 4.420 nan 0.000 0.238 674 P C 0.873 178.130 177.300 -0.072 0.000 1.714 674 P CA -0.055 62.987 63.100 -0.096 0.000 0.908 674 P CB -0.270 31.394 31.700 -0.060 0.000 1.893 675 F N 1.257 121.252 119.950 0.074 0.000 2.091 675 F HA -0.161 4.453 4.527 0.146 0.000 0.299 675 F C 2.298 178.189 175.800 0.152 0.000 1.103 675 F CA 1.547 59.611 58.000 0.108 0.000 1.228 675 F CB -0.835 38.226 39.000 0.101 0.000 0.984 675 F HN 0.074 nan 8.300 nan 0.000 0.477 676 R N 0.034 120.713 120.500 0.298 0.000 2.339 676 R HA -0.051 4.374 4.340 0.141 0.000 0.199 676 R C 0.974 177.290 176.300 0.026 0.000 1.018 676 R CA 0.545 56.697 56.100 0.087 0.000 1.036 676 R CB -0.582 29.696 30.300 -0.036 0.000 0.899 676 R HN 0.221 nan 8.270 nan 0.000 0.473 677 N N 0.753 119.495 118.700 0.069 0.000 2.521 677 N HA -0.041 4.784 4.740 0.141 0.000 0.188 677 N C -0.289 175.256 175.510 0.058 0.000 1.146 677 N CA 0.445 53.519 53.050 0.040 0.000 0.893 677 N CB 0.460 38.964 38.487 0.028 0.000 0.975 677 N HN 0.222 nan 8.380 nan 0.000 0.451 678 S N -2.228 113.534 115.700 0.104 0.000 2.547 678 S HA 0.368 4.922 4.470 0.141 0.000 0.270 678 S C 0.515 175.228 174.600 0.188 0.000 1.150 678 S CA -0.894 57.380 58.200 0.124 0.000 0.850 678 S CB 2.130 65.408 63.200 0.131 0.000 1.118 678 S HN -0.149 nan 8.310 nan 0.000 0.461 679 K N 0.670 121.177 120.400 0.178 0.000 2.063 679 K HA 0.006 4.411 4.320 0.141 0.000 0.208 679 K C 1.788 178.543 176.600 0.258 0.000 1.048 679 K CA 1.975 58.396 56.287 0.224 0.000 0.928 679 K CB -0.707 31.893 32.500 0.168 0.000 0.713 679 K HN 0.601 nan 8.250 nan 0.000 0.442 680 L N 0.616 121.983 121.223 0.241 0.000 2.017 680 L HA -0.142 4.283 4.340 0.141 0.000 0.208 680 L C 2.115 179.138 176.870 0.254 0.000 1.073 680 L CA 2.571 57.552 54.840 0.236 0.000 0.745 680 L CB -1.086 41.096 42.059 0.205 0.000 0.894 680 L HN 0.519 nan 8.230 nan 0.000 0.432 681 T N -3.547 111.163 114.554 0.261 0.000 2.867 681 T HA -0.237 4.197 4.350 0.141 0.000 0.268 681 T C 1.870 176.805 174.700 0.391 0.000 1.057 681 T CA 1.334 63.629 62.100 0.324 0.000 1.136 681 T CB -0.908 68.125 68.868 0.276 0.000 0.874 681 T HN 0.416 nan 8.240 nan 0.000 0.466 682 Y N 1.968 122.401 120.300 0.222 0.000 2.163 682 Y HA 0.144 4.776 4.550 0.137 0.000 0.288 682 Y C 2.148 178.178 175.900 0.215 0.000 1.136 682 Y CA 0.564 58.782 58.100 0.196 0.000 1.147 682 Y CB -0.770 37.794 38.460 0.173 0.000 0.987 682 Y HN 0.211 nan 8.280 nan 0.000 0.509 683 L N 0.204 121.494 121.223 0.112 0.000 2.012 683 L HA -0.175 4.249 4.340 0.141 0.000 0.210 683 L C 1.737 178.655 176.870 0.079 0.000 1.073 683 L CA 1.975 56.839 54.840 0.041 0.000 0.748 683 L CB -0.742 41.378 42.059 0.101 0.000 0.891 683 L HN 0.301 nan 8.230 nan 0.000 0.431 684 L N -0.389 120.900 121.223 0.110 0.000 2.591 684 L HA 0.006 4.431 4.340 0.141 0.000 0.228 684 L C 2.428 179.307 176.870 0.015 0.000 1.133 684 L CA 0.494 55.402 54.840 0.113 0.000 0.880 684 L CB -0.664 41.524 42.059 0.215 0.000 1.033 684 L HN 0.484 nan 8.230 nan 0.000 0.450 685 Q N 0.058 119.741 119.800 -0.196 0.000 2.156 685 Q HA -0.291 4.133 4.340 0.141 0.000 0.211 685 Q C 1.655 177.368 176.000 -0.479 0.000 0.995 685 Q CA 2.179 57.613 55.803 -0.615 0.000 0.877 685 Q CB -0.780 27.258 28.738 -1.168 0.000 0.920 685 Q HN 0.405 nan 8.270 nan 0.000 0.416 686 Y N 0.881 121.008 120.300 -0.289 0.000 2.421 686 Y HA 0.030 4.666 4.550 0.143 0.000 0.292 686 Y C 2.210 178.078 175.900 -0.053 0.000 1.136 686 Y CA 0.777 58.770 58.100 -0.178 0.000 1.255 686 Y CB 0.081 38.464 38.460 -0.128 0.000 0.991 686 Y HN 0.149 nan 8.280 nan 0.000 0.552 687 S N -0.775 115.006 115.700 0.136 0.000 2.575 687 S HA 0.166 4.720 4.470 0.141 0.000 0.215 687 S C 1.593 176.277 174.600 0.139 0.000 0.966 687 S CA 0.192 58.471 58.200 0.131 0.000 0.911 687 S CB 0.001 63.269 63.200 0.114 0.000 0.780 687 S HN 0.329 nan 8.310 nan 0.000 0.514 688 L N 0.661 121.971 121.223 0.145 0.000 2.642 688 L HA 0.176 4.600 4.340 0.141 0.000 0.233 688 L C 1.181 178.177 176.870 0.211 0.000 1.077 688 L CA 0.267 55.242 54.840 0.224 0.000 0.879 688 L CB 0.154 42.432 42.059 0.365 0.000 1.151 688 L HN 0.261 nan 8.230 nan 0.000 0.495 689 T N -2.749 111.888 114.554 0.138 0.000 2.893 689 T HA 0.710 5.145 4.350 0.141 0.000 0.279 689 T C 0.810 175.581 174.700 0.117 0.000 0.991 689 T CA 0.017 62.200 62.100 0.139 0.000 0.950 689 T CB 1.739 70.647 68.868 0.067 0.000 1.223 689 T HN 0.280 nan 8.240 nan 0.000 0.585 690 G N 1.723 110.585 108.800 0.104 0.000 2.550 690 G HA2 -0.273 3.771 3.960 0.141 0.000 0.277 690 G HA3 -0.273 3.771 3.960 0.141 0.000 0.277 690 G C -0.031 174.931 174.900 0.104 0.000 1.190 690 G CA 0.515 45.667 45.100 0.086 0.000 0.971 690 G HN 1.237 nan 8.290 nan 0.000 0.559 691 D N 0.508 120.979 120.400 0.118 0.000 2.395 691 D HA 0.440 5.165 4.640 0.141 0.000 0.226 691 D C 0.959 177.417 176.300 0.262 0.000 1.146 691 D CA 0.523 54.637 54.000 0.190 0.000 0.830 691 D CB 0.082 41.025 40.800 0.238 0.000 0.958 691 D HN 0.458 nan 8.370 nan 0.000 0.501 692 S N 0.418 116.230 115.700 0.187 0.000 2.579 692 S HA 0.151 4.706 4.470 0.141 0.000 0.275 692 S C 0.325 175.001 174.600 0.126 0.000 1.345 692 S CA -0.350 57.956 58.200 0.177 0.000 1.031 692 S CB 0.834 64.120 63.200 0.144 0.000 0.892 692 S HN 0.173 nan 8.310 nan 0.000 0.529 693 K N 1.896 122.346 120.400 0.083 0.000 2.235 693 K HA 0.445 4.849 4.320 0.141 0.000 0.266 693 K C -0.770 175.853 176.600 0.038 0.000 0.980 693 K CA -0.477 55.823 56.287 0.022 0.000 0.849 693 K CB 1.625 34.088 32.500 -0.062 0.000 1.098 693 K HN 0.413 nan 8.250 nan 0.000 0.445 694 T N 3.098 117.685 114.554 0.056 0.000 2.829 694 T HA 0.368 4.803 4.350 0.141 0.000 0.280 694 T C -0.949 173.787 174.700 0.060 0.000 0.999 694 T CA -0.688 61.476 62.100 0.106 0.000 0.983 694 T CB 0.915 69.902 68.868 0.198 0.000 0.968 694 T HN 0.322 nan 8.240 nan 0.000 0.446 695 L N 4.257 125.525 121.223 0.075 0.000 2.372 695 L HA 0.546 4.971 4.340 0.141 0.000 0.274 695 L C -0.999 175.966 176.870 0.158 0.000 0.988 695 L CA -0.730 54.106 54.840 -0.007 0.000 0.833 695 L CB 1.410 43.419 42.059 -0.083 0.000 1.236 695 L HN 0.529 nan 8.230 nan 0.000 0.410 696 M N 4.613 124.280 119.600 0.112 0.000 2.113 696 M HA 0.306 4.871 4.480 0.141 0.000 0.352 696 M C -1.388 175.006 176.300 0.157 0.000 1.170 696 M CA -0.288 55.145 55.300 0.222 0.000 1.053 696 M CB 1.140 33.825 32.600 0.142 0.000 1.601 696 M HN 0.410 nan 8.290 nan 0.000 0.459 697 F N 3.845 123.894 119.950 0.165 0.000 2.361 697 F HA 0.362 4.969 4.527 0.133 0.000 0.364 697 F C -0.224 175.680 175.800 0.172 0.000 1.117 697 F CA -0.465 57.630 58.000 0.159 0.000 1.071 697 F CB 0.997 40.086 39.000 0.148 0.000 1.188 697 F HN 0.165 nan 8.300 nan 0.000 0.464 698 V N 5.180 125.188 119.914 0.157 0.000 2.348 698 V HA 0.232 4.437 4.120 0.141 0.000 0.270 698 V C -0.388 175.793 176.094 0.145 0.000 1.037 698 V CA -0.802 61.603 62.300 0.174 0.000 0.872 698 V CB 0.774 32.613 31.823 0.027 0.000 1.002 698 V HN 0.618 nan 8.190 nan 0.000 0.464 699 N N 5.125 123.943 118.700 0.198 0.000 2.455 699 N HA 0.739 5.563 4.740 0.141 0.000 0.280 699 N C -0.558 174.990 175.510 0.063 0.000 1.055 699 N CA -0.451 52.683 53.050 0.139 0.000 0.961 699 N CB 1.475 40.036 38.487 0.124 0.000 1.121 699 N HN 0.778 nan 8.380 nan 0.000 0.476 700 I N -2.333 118.262 120.570 0.042 0.000 2.894 700 I HA 0.591 4.846 4.170 0.141 0.000 0.302 700 I C -0.383 175.747 176.117 0.020 0.000 1.188 700 I CA -1.090 60.222 61.300 0.019 0.000 1.014 700 I CB 2.159 40.171 38.000 0.019 0.000 1.242 700 I HN 0.324 nan 8.210 nan 0.000 0.430 701 S N 3.514 119.227 115.700 0.022 0.000 2.586 701 S HA 0.572 5.127 4.470 0.141 0.000 0.274 701 S C -1.672 172.990 174.600 0.104 0.000 1.281 701 S CA -1.325 56.915 58.200 0.067 0.000 1.035 701 S CB 1.051 64.330 63.200 0.132 0.000 0.962 701 S HN 0.702 nan 8.310 nan 0.000 0.512 702 P HA 0.104 nan 4.420 nan 0.000 0.239 702 P C 0.444 177.786 177.300 0.072 0.000 1.188 702 P CA 0.062 63.206 63.100 0.073 0.000 0.794 702 P CB -0.024 31.706 31.700 0.051 0.000 0.937 703 S N -0.188 115.565 115.700 0.090 0.000 2.562 703 S HA 0.122 4.677 4.470 0.141 0.000 0.281 703 S C 1.461 176.042 174.600 -0.032 0.000 1.333 703 S CA -0.230 57.979 58.200 0.014 0.000 1.052 703 S CB 0.122 63.300 63.200 -0.038 0.000 0.884 703 S HN -0.014 nan 8.310 nan 0.000 0.506 704 S N 2.797 118.463 115.700 -0.057 0.000 2.423 704 S HA -0.093 4.461 4.470 0.141 0.000 0.231 704 S C 2.041 176.584 174.600 -0.096 0.000 1.014 704 S CA 1.253 59.426 58.200 -0.045 0.000 0.965 704 S CB -0.352 62.830 63.200 -0.029 0.000 0.785 704 S HN 0.922 nan 8.310 nan 0.000 0.495 705 S N 0.785 116.344 115.700 -0.235 0.000 2.507 705 S HA -0.060 4.494 4.470 0.141 0.000 0.235 705 S C 0.811 175.250 174.600 -0.269 0.000 0.988 705 S CA 0.703 58.728 58.200 -0.291 0.000 0.944 705 S CB -0.495 62.458 63.200 -0.411 0.000 0.762 705 S HN 0.747 nan 8.310 nan 0.000 0.526 706 H N -0.929 118.149 119.070 0.014 0.000 2.784 706 H HA 0.439 5.080 4.556 0.143 0.000 0.273 706 H C 1.253 176.593 175.328 0.020 0.000 1.112 706 H CA -0.304 55.752 56.048 0.012 0.000 1.162 706 H CB 0.183 29.949 29.762 0.006 0.000 1.586 706 H HN 0.235 nan 8.280 nan 0.000 0.548 707 I N 1.517 122.145 120.570 0.097 0.000 2.315 707 I HA -0.288 3.967 4.170 0.141 0.000 0.251 707 I C 1.424 177.591 176.117 0.082 0.000 1.125 707 I CA 1.672 63.025 61.300 0.089 0.000 1.392 707 I CB -0.189 37.855 38.000 0.073 0.000 1.065 707 I HN 0.296 nan 8.210 nan 0.000 0.424 708 N N -0.339 118.404 118.700 0.072 0.000 2.106 708 N HA -0.164 4.660 4.740 0.141 0.000 0.188 708 N C 1.711 177.253 175.510 0.054 0.000 1.029 708 N CA 0.949 54.033 53.050 0.057 0.000 0.848 708 N CB -0.077 38.440 38.487 0.049 0.000 1.007 708 N HN 0.223 nan 8.380 nan 0.000 0.423 709 E N 0.378 120.616 120.200 0.063 0.000 2.150 709 E HA -0.082 4.353 4.350 0.141 0.000 0.193 709 E C 1.908 178.534 176.600 0.042 0.000 0.985 709 E CA 0.923 57.350 56.400 0.044 0.000 0.814 709 E CB -0.444 29.273 29.700 0.029 0.000 0.752 709 E HN 0.303 nan 8.360 nan 0.000 0.466 710 T N 1.390 115.978 114.554 0.056 0.000 2.746 710 T HA -0.099 4.335 4.350 0.141 0.000 0.267 710 T C 2.027 176.732 174.700 0.010 0.000 1.039 710 T CA 0.833 62.957 62.100 0.041 0.000 1.142 710 T CB -0.184 68.724 68.868 0.066 0.000 0.866 710 T HN 0.113 nan 8.240 nan 0.000 0.444 711 L N 1.041 122.280 121.223 0.027 0.000 2.201 711 L HA -0.087 4.338 4.340 0.141 0.000 0.212 711 L C 2.498 179.382 176.870 0.023 0.000 1.105 711 L CA 0.747 55.596 54.840 0.016 0.000 0.775 711 L CB -0.464 41.596 42.059 0.002 0.000 0.913 711 L HN 0.212 nan 8.230 nan 0.000 0.440 712 N N -0.531 118.198 118.700 0.048 0.000 2.106 712 N HA -0.128 4.696 4.740 0.141 0.000 0.188 712 N C 2.031 177.628 175.510 0.145 0.000 1.029 712 N CA 1.551 54.655 53.050 0.090 0.000 0.848 712 N CB -0.302 38.234 38.487 0.082 0.000 1.007 712 N HN 0.147 nan 8.380 nan 0.000 0.423 713 S N 1.303 117.089 115.700 0.142 0.000 2.368 713 S HA 0.010 4.565 4.470 0.141 0.000 0.225 713 S C 2.114 176.802 174.600 0.147 0.000 1.030 713 S CA 0.676 59.032 58.200 0.260 0.000 0.999 713 S CB -0.264 63.056 63.200 0.199 0.000 0.844 713 S HN 0.252 nan 8.310 nan 0.000 0.459 714 L N 0.579 121.757 121.223 -0.075 0.000 2.201 714 L HA -0.020 4.405 4.340 0.141 0.000 0.212 714 L C 2.662 179.391 176.870 -0.236 0.000 1.105 714 L CA 0.958 55.581 54.840 -0.361 0.000 0.775 714 L CB -0.326 41.043 42.059 -1.150 0.000 0.913 714 L HN 0.205 nan 8.230 nan 0.000 0.440 715 R N -0.742 119.762 120.500 0.006 0.000 2.073 715 R HA -0.136 4.288 4.340 0.141 0.000 0.229 715 R C 2.263 178.643 176.300 0.134 0.000 1.120 715 R CA 1.329 57.542 56.100 0.188 0.000 0.967 715 R CB -0.323 30.087 30.300 0.184 0.000 0.862 715 R HN 0.192 nan 8.270 nan 0.000 0.436 716 F N 1.354 121.294 119.950 -0.016 0.000 2.126 716 F HA -0.195 4.524 4.527 0.320 0.000 0.299 716 F C 2.139 177.862 175.800 -0.128 0.000 1.096 716 F CA 1.538 59.471 58.000 -0.113 0.000 1.255 716 F CB -0.273 38.571 39.000 -0.261 0.000 0.997 716 F HN -0.017 nan 8.300 nan 0.000 0.479 717 A N -0.402 122.446 122.820 0.048 0.000 1.933 717 A HA -0.149 4.256 4.320 0.141 0.000 0.218 717 A C 2.314 179.939 177.584 0.069 0.000 1.175 717 A CA 1.951 54.042 52.037 0.090 0.000 0.628 717 A CB -1.213 18.017 19.000 0.382 0.000 0.814 717 A HN 0.461 nan 8.150 nan 0.000 0.444 718 S N -0.194 115.547 115.700 0.068 0.000 2.383 718 S HA -0.162 4.392 4.470 0.141 0.000 0.227 718 S C 1.970 176.550 174.600 -0.033 0.000 1.026 718 S CA 1.598 59.806 58.200 0.013 0.000 0.981 718 S CB -0.250 63.029 63.200 0.132 0.000 0.818 718 S HN 0.787 nan 8.310 nan 0.000 0.472 719 K N 1.561 121.913 120.400 -0.080 0.000 2.002 719 K HA -0.034 4.370 4.320 0.141 0.000 0.209 719 K C 1.741 178.314 176.600 -0.046 0.000 1.048 719 K CA 1.374 57.610 56.287 -0.085 0.000 0.930 719 K CB -0.515 31.864 32.500 -0.202 0.000 0.714 719 K HN 0.116 nan 8.250 nan 0.000 0.438 720 V N 2.777 122.535 119.914 -0.260 0.000 2.982 720 V HA -0.164 4.040 4.120 0.141 0.000 0.265 720 V C 0.948 176.975 176.094 -0.113 0.000 1.122 720 V CA 1.741 63.896 62.300 -0.242 0.000 1.143 720 V CB -0.878 30.664 31.823 -0.468 0.000 0.726 720 V HN 0.649 nan 8.190 nan 0.000 0.507 721 N N -1.340 117.318 118.700 -0.070 0.000 2.401 721 N HA 0.125 4.949 4.740 0.141 0.000 0.264 721 N C -0.180 175.284 175.510 -0.076 0.000 1.238 721 N CA 0.035 53.051 53.050 -0.056 0.000 0.889 721 N CB 0.883 39.368 38.487 -0.004 0.000 1.196 721 N HN 0.216 nan 8.380 nan 0.000 0.511 722 S N 0.000 115.641 115.700 -0.098 0.000 2.498 722 S HA 0.000 4.554 4.470 0.141 0.000 0.327 722 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 722 S CB 0.000 63.213 63.200 0.022 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517