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 3b78_1_F DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGHLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.357 177.584 -0.378 0.000 1.274 399 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 399 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 400 F N 0.293 120.204 119.950 -0.065 0.000 2.661 400 F HA 0.278 4.805 4.527 0.000 0.000 0.306 400 F C 1.368 177.157 175.800 -0.018 0.000 1.094 400 F CA 0.304 58.246 58.000 -0.096 0.000 1.254 400 F CB 0.644 39.527 39.000 -0.196 0.000 1.040 400 F HN 0.479 nan 8.300 nan 0.000 0.562 401 L N -0.535 120.786 121.223 0.163 0.000 2.567 401 L HA 0.389 4.729 4.340 0.000 0.000 0.225 401 L C 1.381 178.436 176.870 0.309 0.000 1.119 401 L CA 0.445 55.449 54.840 0.274 0.000 0.871 401 L CB -0.715 41.458 42.059 0.190 0.000 1.036 401 L HN 0.286 nan 8.230 nan 0.000 0.459 402 G N 0.351 109.236 108.800 0.142 0.000 2.632 402 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 402 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 402 G C -0.906 174.032 174.900 0.064 0.000 1.341 402 G CA -0.656 44.489 45.100 0.075 0.000 0.880 402 G HN 0.120 nan 8.290 nan 0.000 0.566 403 D N 1.254 121.670 120.400 0.028 0.000 2.193 403 D HA 0.644 5.284 4.640 0.000 0.000 0.249 403 D C 0.834 177.152 176.300 0.030 0.000 1.034 403 D CA 1.452 55.465 54.000 0.022 0.000 0.902 403 D CB 1.224 42.024 40.800 -0.000 0.000 1.182 403 D HN 1.672 nan 8.370 nan 0.000 0.436 404 G N 0.048 108.870 108.800 0.037 0.000 2.320 404 G HA2 0.328 4.288 3.960 0.000 0.000 0.274 404 G HA3 0.328 4.288 3.960 0.000 0.000 0.274 404 G C -0.068 174.863 174.900 0.052 0.000 1.324 404 G CA -0.356 44.768 45.100 0.040 0.000 0.957 404 G HN 0.621 nan 8.290 nan 0.000 0.481 405 G N -1.037 107.797 108.800 0.056 0.000 2.588 405 G HA2 0.479 4.439 3.960 0.000 0.000 0.278 405 G HA3 0.479 4.439 3.960 0.000 0.000 0.278 405 G C -0.706 174.235 174.900 0.068 0.000 1.307 405 G CA 0.022 45.151 45.100 0.050 0.000 1.016 405 G HN 0.547 nan 8.290 nan 0.000 0.503 406 D N -0.117 120.308 120.400 0.041 0.000 2.371 406 D HA 0.235 4.875 4.640 0.000 0.000 0.256 406 D C 0.317 176.638 176.300 0.035 0.000 1.193 406 D CA 0.101 54.118 54.000 0.028 0.000 0.881 406 D CB 1.462 42.245 40.800 -0.029 0.000 1.143 406 D HN -0.024 nan 8.370 nan 0.000 0.473 407 V N 2.844 122.815 119.914 0.095 0.000 2.488 407 V HA 0.347 4.467 4.120 0.000 0.000 0.277 407 V C 0.641 176.690 176.094 -0.075 0.000 1.046 407 V CA -0.062 62.271 62.300 0.054 0.000 0.986 407 V CB 0.858 32.742 31.823 0.102 0.000 0.989 407 V HN 0.703 nan 8.190 nan 0.000 0.475 408 S N 4.556 120.114 115.700 -0.237 0.000 2.651 408 S HA 0.822 5.292 4.470 0.000 0.000 0.279 408 S C -1.211 173.125 174.600 -0.439 0.000 1.148 408 S CA -0.806 57.223 58.200 -0.286 0.000 0.837 408 S CB 1.758 64.888 63.200 -0.116 0.000 1.138 408 S HN 0.233 nan 8.310 nan 0.000 0.478 409 F N 1.633 121.629 119.950 0.077 0.000 2.469 409 F HA 0.798 5.325 4.527 0.000 0.000 0.332 409 F C 0.742 176.576 175.800 0.057 0.000 1.103 409 F CA -0.132 57.907 58.000 0.066 0.000 0.979 409 F CB 2.289 41.325 39.000 0.061 0.000 1.137 409 F HN 0.951 nan 8.300 nan 0.000 0.463 410 S N -1.214 114.621 115.700 0.226 0.000 2.596 410 S HA 0.304 4.774 4.470 0.000 0.000 0.270 410 S C 0.457 175.136 174.600 0.132 0.000 1.155 410 S CA -0.191 58.099 58.200 0.150 0.000 0.827 410 S CB 1.169 64.429 63.200 0.099 0.000 1.130 410 S HN 0.735 nan 8.310 nan 0.000 0.467 411 T N -0.013 114.601 114.554 0.101 0.000 2.849 411 T HA -0.138 4.212 4.350 0.000 0.000 0.270 411 T C 1.408 176.154 174.700 0.077 0.000 1.066 411 T CA 1.247 63.395 62.100 0.081 0.000 1.130 411 T CB -0.575 68.330 68.868 0.062 0.000 0.864 411 T HN 0.698 nan 8.240 nan 0.000 0.481 412 R N 1.365 121.910 120.500 0.076 0.000 2.280 412 R HA 0.451 4.791 4.340 0.000 0.000 0.207 412 R C 1.328 177.678 176.300 0.082 0.000 1.043 412 R CA 0.461 56.602 56.100 0.069 0.000 1.006 412 R CB -0.245 30.090 30.300 0.059 0.000 0.885 412 R HN 0.654 nan 8.270 nan 0.000 0.467 413 G N -0.865 107.997 108.800 0.103 0.000 2.406 413 G HA2 -0.148 3.812 3.960 0.000 0.000 0.680 413 G HA3 -0.148 3.812 3.960 0.000 0.000 0.680 413 G C -0.841 174.135 174.900 0.128 0.000 1.338 413 G CA -1.071 44.103 45.100 0.124 0.000 0.941 413 G HN -0.034 nan 8.290 nan 0.000 0.633 414 T N 2.876 117.520 114.554 0.149 0.000 2.769 414 T HA 0.375 4.725 4.350 0.000 0.000 0.293 414 T C 0.493 175.236 174.700 0.071 0.000 0.931 414 T CA -0.013 62.131 62.100 0.072 0.000 1.139 414 T CB 0.855 69.763 68.868 0.068 0.000 0.881 414 T HN 0.514 nan 8.240 nan 0.000 0.532 415 Q N 2.961 122.763 119.800 0.005 0.000 2.314 415 Q HA 0.154 4.494 4.340 0.000 0.000 0.258 415 Q C 0.585 176.635 176.000 0.082 0.000 0.954 415 Q CA -0.176 55.650 55.803 0.039 0.000 0.890 415 Q CB 0.388 29.131 28.738 0.009 0.000 1.210 415 Q HN 0.620 nan 8.270 nan 0.000 0.410 416 N N 1.116 119.881 118.700 0.109 0.000 2.754 416 N HA -0.192 4.548 4.740 0.000 0.000 0.248 416 N C -1.416 174.251 175.510 0.262 0.000 1.093 416 N CA 0.748 53.879 53.050 0.135 0.000 0.699 416 N CB -0.882 37.670 38.487 0.108 0.000 1.016 416 N HN 0.708 nan 8.380 nan 0.000 0.552 417 W N 1.757 123.058 121.300 0.001 0.000 2.481 417 W HA 0.253 4.913 4.660 -0.000 0.000 0.285 417 W C -0.103 176.434 176.519 0.029 0.000 1.017 417 W CA -0.277 57.078 57.345 0.015 0.000 1.499 417 W CB 0.596 30.064 29.460 0.013 0.000 1.381 417 W HN 0.072 nan 8.180 nan 0.000 0.390 418 T N -0.258 114.136 114.554 -0.267 0.000 2.874 418 T HA 0.101 4.451 4.350 0.000 0.000 0.281 418 T C 0.794 175.244 174.700 -0.416 0.000 0.994 418 T CA -0.506 61.450 62.100 -0.240 0.000 1.015 418 T CB 2.246 71.020 68.868 -0.157 0.000 1.028 418 T HN 0.176 nan 8.240 nan 0.000 0.523 419 V N 0.816 120.593 119.914 -0.229 0.000 2.490 419 V HA -0.099 4.021 4.120 0.000 0.000 0.250 419 V C 2.278 178.237 176.094 -0.225 0.000 1.061 419 V CA 2.016 64.195 62.300 -0.201 0.000 1.064 419 V CB -0.983 30.786 31.823 -0.090 0.000 0.670 419 V HN 0.929 nan 8.190 nan 0.000 0.461 420 E N 0.128 120.207 120.200 -0.201 0.000 2.106 420 E HA -0.179 4.171 4.350 0.000 0.000 0.192 420 E C 2.328 178.791 176.600 -0.227 0.000 0.984 420 E CA 1.418 57.717 56.400 -0.167 0.000 0.806 420 E CB -0.379 29.249 29.700 -0.119 0.000 0.750 420 E HN 0.593 nan 8.360 nan 0.000 0.458 421 R N 0.327 120.614 120.500 -0.354 0.000 2.092 421 R HA -0.102 4.238 4.340 0.000 0.000 0.231 421 R C 2.157 178.104 176.300 -0.590 0.000 1.119 421 R CA 0.842 56.672 56.100 -0.449 0.000 0.970 421 R CB -0.231 29.739 30.300 -0.550 0.000 0.864 421 R HN 0.223 nan 8.270 nan 0.000 0.440 422 L N 1.062 121.828 121.223 -0.763 0.000 2.046 422 L HA -0.114 4.226 4.340 0.000 0.000 0.208 422 L C 1.866 178.686 176.870 -0.083 0.000 1.077 422 L CA 1.669 56.254 54.840 -0.424 0.000 0.747 422 L CB -0.376 41.548 42.059 -0.225 0.000 0.896 422 L HN 0.229 nan 8.230 nan 0.000 0.432 423 L N -0.710 120.449 121.223 -0.107 0.000 2.131 423 L HA -0.220 4.120 4.340 0.000 0.000 0.210 423 L C 2.666 179.553 176.870 0.027 0.000 1.092 423 L CA 1.640 56.469 54.840 -0.017 0.000 0.759 423 L CB -0.638 41.391 42.059 -0.050 0.000 0.903 423 L HN 0.538 nan 8.230 nan 0.000 0.435 424 Q N 0.230 120.010 119.800 -0.033 0.000 2.049 424 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 424 Q C 2.331 178.342 176.000 0.019 0.000 0.971 424 Q CA 1.535 57.328 55.803 -0.016 0.000 0.833 424 Q CB -0.017 28.692 28.738 -0.049 0.000 0.896 424 Q HN 0.480 nan 8.270 nan 0.000 0.434 425 A N -0.108 122.736 122.820 0.041 0.000 1.972 425 A HA -0.229 4.091 4.320 0.000 0.000 0.219 425 A C 1.752 179.372 177.584 0.060 0.000 1.169 425 A CA 1.787 53.887 52.037 0.106 0.000 0.635 425 A CB -0.842 18.333 19.000 0.292 0.000 0.810 425 A HN 0.668 nan 8.150 nan 0.000 0.446 426 H N -0.673 118.401 119.070 0.007 0.000 2.326 426 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 426 H C 2.272 177.594 175.328 -0.010 0.000 1.081 426 H CA 1.774 57.814 56.048 -0.013 0.000 1.334 426 H CB -0.138 29.668 29.762 0.073 0.000 1.385 426 H HN 0.355 nan 8.280 nan 0.000 0.504 427 R N 0.329 120.848 120.500 0.031 0.000 2.083 427 R HA -0.161 4.179 4.340 0.000 0.000 0.237 427 R C 2.219 178.485 176.300 -0.058 0.000 1.137 427 R CA 2.103 58.195 56.100 -0.014 0.000 0.951 427 R CB -0.109 30.215 30.300 0.039 0.000 0.851 427 R HN 0.561 nan 8.270 nan 0.000 0.434 428 Q N 0.040 119.819 119.800 -0.036 0.000 2.291 428 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 428 Q C 2.174 178.169 176.000 -0.008 0.000 0.970 428 Q CA 0.954 56.743 55.803 -0.022 0.000 0.876 428 Q CB 0.055 28.779 28.738 -0.023 0.000 0.935 428 Q HN 0.376 nan 8.270 nan 0.000 0.455 429 L N 0.297 121.469 121.223 -0.085 0.000 2.072 429 L HA -0.161 4.179 4.340 0.000 0.000 0.205 429 L C 2.122 178.997 176.870 0.009 0.000 1.079 429 L CA 1.123 55.898 54.840 -0.109 0.000 0.752 429 L CB -0.093 41.670 42.059 -0.493 0.000 0.906 429 L HN 0.224 nan 8.230 nan 0.000 0.436 430 E N -0.118 120.022 120.200 -0.099 0.000 2.106 430 E HA -0.225 4.125 4.350 0.000 0.000 0.192 430 E C 1.871 178.483 176.600 0.020 0.000 0.984 430 E CA 0.939 57.319 56.400 -0.033 0.000 0.806 430 E CB 0.018 29.657 29.700 -0.101 0.000 0.750 430 E HN 0.502 nan 8.360 nan 0.000 0.458 431 E N 0.296 120.503 120.200 0.012 0.000 2.401 431 E HA -0.138 4.212 4.350 0.000 0.000 0.199 431 E C 1.324 177.959 176.600 0.058 0.000 1.023 431 E CA 0.550 56.966 56.400 0.026 0.000 0.859 431 E CB 0.075 29.782 29.700 0.013 0.000 0.780 431 E HN 0.109 nan 8.360 nan 0.000 0.523 432 R N -0.885 119.686 120.500 0.118 0.000 2.472 432 R HA 0.160 4.500 4.340 0.000 0.000 0.279 432 R C 0.591 176.992 176.300 0.168 0.000 0.953 432 R CA 0.394 56.604 56.100 0.183 0.000 1.088 432 R CB 1.233 31.716 30.300 0.305 0.000 1.197 432 R HN 0.135 nan 8.270 nan 0.000 0.536 433 G N 0.802 109.658 108.800 0.093 0.000 2.142 433 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 433 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 433 G C -0.503 174.313 174.900 -0.140 0.000 1.015 433 G CA -0.274 44.806 45.100 -0.032 0.000 0.716 433 G HN 0.235 nan 8.290 nan 0.000 0.508 434 Y N -1.575 118.728 120.300 0.005 0.000 2.496 434 Y HA 0.722 5.272 4.550 0.000 0.000 0.331 434 Y C 0.412 176.361 175.900 0.080 0.000 1.140 434 Y CA -0.769 57.346 58.100 0.026 0.000 1.166 434 Y CB 2.367 40.816 38.460 -0.018 0.000 1.249 434 Y HN 0.354 nan 8.280 nan 0.000 0.479 435 V N 3.760 123.853 119.914 0.299 0.000 2.760 435 V HA 0.433 4.553 4.120 0.000 0.000 0.309 435 V C -1.389 174.858 176.094 0.256 0.000 1.077 435 V CA -1.094 61.351 62.300 0.241 0.000 0.910 435 V CB 1.452 33.300 31.823 0.042 0.000 1.008 435 V HN 0.604 nan 8.190 nan 0.000 0.424 436 F N 6.358 126.337 119.950 0.049 0.000 2.495 436 F HA 0.455 4.982 4.527 0.000 0.000 0.365 436 F C 0.829 176.491 175.800 -0.230 0.000 1.090 436 F CA 0.855 58.626 58.000 -0.381 0.000 1.235 436 F CB 1.553 40.372 39.000 -0.302 0.000 1.119 436 F HN 0.408 nan 8.300 nan 0.000 0.562 437 V N 2.421 121.722 119.914 -1.022 0.000 3.451 437 V HA 0.735 4.855 4.120 0.000 0.000 0.288 437 V C 0.558 176.207 176.094 -0.742 0.000 1.502 437 V CA 0.341 62.272 62.300 -0.614 0.000 1.026 437 V CB -0.284 31.418 31.823 -0.201 0.000 0.840 437 V HN 1.274 nan 8.190 nan 0.000 0.437 438 G N -0.631 107.272 108.800 -1.495 0.000 2.362 438 G HA2 0.314 4.274 3.960 0.000 0.000 0.288 438 G HA3 0.314 4.274 3.960 0.000 0.000 0.288 438 G C -1.869 172.702 174.900 -0.548 0.000 1.305 438 G CA -0.679 43.927 45.100 -0.822 0.000 0.910 438 G HN 0.117 nan 8.290 nan 0.000 0.518 439 Y N -0.340 119.973 120.300 0.021 0.000 2.457 439 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 439 Y C 0.341 176.318 175.900 0.129 0.000 1.119 439 Y CA -0.306 57.878 58.100 0.140 0.000 1.143 439 Y CB 2.214 40.779 38.460 0.174 0.000 1.230 439 Y HN 0.791 nan 8.280 nan 0.000 0.469 440 H N 0.226 119.422 119.070 0.210 0.000 2.823 440 H HA 0.550 5.106 4.556 -0.000 0.000 0.332 440 H C -0.476 174.902 175.328 0.083 0.000 0.980 440 H CA -0.693 55.400 56.048 0.075 0.000 1.286 440 H CB 1.032 30.828 29.762 0.056 0.000 1.541 440 H HN 0.846 nan 8.280 nan 0.000 0.521 441 G N 3.062 111.675 108.800 -0.311 0.000 2.356 441 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 441 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 441 G C -0.695 174.026 174.900 -0.298 0.000 1.145 441 G CA -0.087 44.903 45.100 -0.184 0.000 0.850 441 G HN 0.674 nan 8.290 nan 0.000 0.487 442 T N 0.204 114.673 114.554 -0.142 0.000 2.711 442 T HA 0.583 4.933 4.350 0.000 0.000 0.302 442 T C -0.929 173.748 174.700 -0.038 0.000 1.373 442 T CA -0.681 61.369 62.100 -0.082 0.000 1.000 442 T CB 0.564 69.357 68.868 -0.125 0.000 1.483 442 T HN 0.663 nan 8.240 nan 0.000 0.499 443 F N 1.234 121.160 119.950 -0.039 0.000 2.378 443 F HA 0.578 5.105 4.527 -0.000 0.000 0.319 443 F C 1.565 177.325 175.800 -0.067 0.000 1.155 443 F CA -1.130 56.844 58.000 -0.043 0.000 1.157 443 F CB -0.299 38.692 39.000 -0.015 0.000 1.252 443 F HN 0.478 nan 8.300 nan 0.000 0.550 444 L N -0.253 121.022 121.223 0.088 0.000 1.990 444 L HA -0.197 4.143 4.340 0.000 0.000 0.213 444 L C 2.320 179.147 176.870 -0.072 0.000 1.072 444 L CA 1.859 56.694 54.840 -0.008 0.000 0.755 444 L CB -0.710 41.427 42.059 0.130 0.000 0.889 444 L HN 0.686 nan 8.230 nan 0.000 0.432 445 E N 0.252 120.493 120.200 0.069 0.000 2.118 445 E HA -0.197 4.153 4.350 0.000 0.000 0.195 445 E C 2.236 178.729 176.600 -0.179 0.000 0.992 445 E CA 1.396 57.826 56.400 0.051 0.000 0.804 445 E CB -0.349 29.502 29.700 0.251 0.000 0.741 445 E HN 0.477 nan 8.360 nan 0.000 0.458 446 A N 0.834 123.252 122.820 -0.670 0.000 1.930 446 A HA -0.062 4.258 4.320 0.000 0.000 0.217 446 A C 2.355 179.706 177.584 -0.388 0.000 1.175 446 A CA 1.733 53.366 52.037 -0.673 0.000 0.627 446 A CB -0.775 17.472 19.000 -1.255 0.000 0.815 446 A HN 0.289 nan 8.150 nan 0.000 0.443 447 A N -0.725 121.799 122.820 -0.493 0.000 1.902 447 A HA -0.192 4.128 4.320 0.000 0.000 0.217 447 A C 2.151 179.514 177.584 -0.368 0.000 1.181 447 A CA 2.110 53.763 52.037 -0.641 0.000 0.623 447 A CB -0.497 17.688 19.000 -1.358 0.000 0.818 447 A HN 0.560 nan 8.150 nan 0.000 0.443 448 Q N 0.135 119.883 119.800 -0.087 0.000 2.124 448 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 448 Q C 2.200 178.354 176.000 0.256 0.000 0.977 448 Q CA 2.295 58.304 55.803 0.344 0.000 0.850 448 Q CB -0.541 28.367 28.738 0.284 0.000 0.901 448 Q HN 0.548 nan 8.270 nan 0.000 0.429 449 S N -1.009 114.736 115.700 0.075 0.000 2.368 449 S HA -0.024 4.446 4.470 0.000 0.000 0.224 449 S C 1.833 176.451 174.600 0.029 0.000 1.029 449 S CA 1.073 59.307 58.200 0.058 0.000 0.988 449 S CB -0.257 62.949 63.200 0.010 0.000 0.838 449 S HN 0.502 nan 8.310 nan 0.000 0.462 450 I N 0.738 121.292 120.570 -0.027 0.000 2.233 450 I HA -0.070 4.100 4.170 0.000 0.000 0.243 450 I C 2.260 178.324 176.117 -0.088 0.000 1.093 450 I CA 0.821 62.080 61.300 -0.068 0.000 1.380 450 I CB -0.283 37.670 38.000 -0.078 0.000 1.067 450 I HN 0.198 nan 8.210 nan 0.000 0.413 451 V N 0.084 119.943 119.914 -0.092 0.000 2.379 451 V HA -0.165 3.955 4.120 0.000 0.000 0.245 451 V C 0.719 176.569 176.094 -0.407 0.000 1.044 451 V CA 1.442 63.580 62.300 -0.270 0.000 1.036 451 V CB -0.415 31.219 31.823 -0.315 0.000 0.664 451 V HN 0.221 nan 8.190 nan 0.000 0.453 452 F N 0.363 120.350 119.950 0.062 0.000 2.578 452 F HA 0.659 5.186 4.527 0.000 0.000 0.314 452 F C 0.974 176.791 175.800 0.028 0.000 1.225 452 F CA 0.515 58.544 58.000 0.048 0.000 1.215 452 F CB 0.745 39.780 39.000 0.058 0.000 1.448 452 F HN 0.089 nan 8.300 nan 0.000 0.548 453 G N -0.767 108.096 108.800 0.105 0.000 3.827 453 G HA2 0.343 4.303 3.960 0.000 0.000 0.218 453 G HA3 0.343 4.303 3.960 0.000 0.000 0.218 453 G C 0.335 175.239 174.900 0.007 0.000 0.892 453 G CA 0.167 45.307 45.100 0.065 0.000 0.857 453 G HN 0.975 nan 8.290 nan 0.000 0.508 454 G N -0.990 107.791 108.800 -0.032 0.000 2.699 454 G HA2 0.224 4.184 3.960 0.000 0.000 0.686 454 G HA3 0.224 4.184 3.960 0.000 0.000 0.686 454 G C -0.241 174.595 174.900 -0.106 0.000 1.301 454 G CA -0.260 44.792 45.100 -0.079 0.000 0.816 454 G HN 1.283 nan 8.290 nan 0.000 0.595 455 V N 3.005 122.810 119.914 -0.180 0.000 2.521 455 V HA 0.477 4.597 4.120 0.000 0.000 0.286 455 V C 0.728 176.758 176.094 -0.105 0.000 1.034 455 V CA 0.007 62.168 62.300 -0.232 0.000 1.045 455 V CB 0.804 32.300 31.823 -0.544 0.000 0.974 455 V HN 0.756 nan 8.190 nan 0.000 0.480 456 R N 3.608 124.062 120.500 -0.075 0.000 2.740 456 R HA 0.736 5.076 4.340 0.000 0.000 0.282 456 R C -0.276 175.805 176.300 -0.365 0.000 0.969 456 R CA -0.714 55.304 56.100 -0.136 0.000 0.918 456 R CB 1.753 31.983 30.300 -0.117 0.000 1.175 456 R HN 0.697 nan 8.270 nan 0.000 0.464 457 A N 2.963 125.401 122.820 -0.637 0.000 2.462 457 A HA 0.409 4.729 4.320 0.000 0.000 0.243 457 A C 0.397 177.451 177.584 -0.884 0.000 1.076 457 A CA -0.062 51.074 52.037 -1.502 0.000 0.773 457 A CB 0.329 18.581 19.000 -1.246 0.000 1.010 457 A HN 0.864 nan 8.150 nan 0.000 0.493 458 R N 0.248 120.236 120.500 -0.854 0.000 2.781 458 R HA 0.601 4.941 4.340 0.000 0.000 0.268 458 R C -1.037 175.197 176.300 -0.110 0.000 1.047 458 R CA -0.761 55.160 56.100 -0.299 0.000 0.925 458 R CB 0.626 30.857 30.300 -0.114 0.000 1.246 458 R HN 0.455 nan 8.270 nan 0.000 0.456 459 S N 0.737 116.432 115.700 -0.010 0.000 2.548 459 S HA 0.212 4.682 4.470 0.000 0.000 0.277 459 S C -0.685 173.990 174.600 0.125 0.000 1.315 459 S CA -0.554 57.680 58.200 0.057 0.000 1.050 459 S CB 0.793 64.014 63.200 0.036 0.000 0.918 459 S HN 0.381 nan 8.310 nan 0.000 0.497 460 Q N 1.275 121.169 119.800 0.157 0.000 2.331 460 Q HA 0.265 4.605 4.340 0.000 0.000 0.272 460 Q C -1.461 174.607 176.000 0.114 0.000 1.062 460 Q CA -0.910 54.988 55.803 0.158 0.000 0.806 460 Q CB 1.537 30.416 28.738 0.235 0.000 1.312 460 Q HN 0.674 nan 8.270 nan 0.000 0.431 461 D N 3.696 124.141 120.400 0.075 0.000 2.455 461 D HA 0.280 4.920 4.640 0.000 0.000 0.234 461 D C -0.398 175.935 176.300 0.055 0.000 1.224 461 D CA -0.089 53.945 54.000 0.057 0.000 0.999 461 D CB -0.153 40.668 40.800 0.035 0.000 1.072 461 D HN 0.300 nan 8.370 nan 0.000 0.514 462 L N -1.709 119.567 121.223 0.087 0.000 3.041 462 L HA 0.465 4.805 4.340 0.000 0.000 0.278 462 L C -0.705 176.254 176.870 0.148 0.000 1.051 462 L CA -1.244 53.659 54.840 0.106 0.000 0.957 462 L CB 0.010 42.136 42.059 0.112 0.000 1.538 462 L HN -0.163 nan 8.230 nan 0.000 0.393 463 D N 0.636 121.155 120.400 0.200 0.000 2.450 463 D HA 0.402 5.042 4.640 0.000 0.000 0.247 463 D C 1.263 177.678 176.300 0.192 0.000 1.162 463 D CA 0.934 55.056 54.000 0.203 0.000 0.879 463 D CB 1.925 42.895 40.800 0.283 0.000 1.163 463 D HN 0.880 nan 8.370 nan 0.000 0.472 464 A N 4.672 127.562 122.820 0.117 0.000 1.958 464 A HA -0.236 4.084 4.320 0.000 0.000 0.221 464 A C 2.265 179.887 177.584 0.063 0.000 1.178 464 A CA 1.870 53.968 52.037 0.101 0.000 0.642 464 A CB -0.865 18.172 19.000 0.062 0.000 0.816 464 A HN 0.826 nan 8.150 nan 0.000 0.453 465 I N -5.251 115.296 120.570 -0.037 0.000 2.567 465 I HA -0.153 4.017 4.170 0.000 0.000 0.257 465 I C 1.817 177.748 176.117 -0.310 0.000 1.184 465 I CA 1.127 62.291 61.300 -0.227 0.000 1.451 465 I CB -0.397 37.359 38.000 -0.406 0.000 1.089 465 I HN 0.429 nan 8.210 nan 0.000 0.441 466 W N 2.826 124.160 121.300 0.058 0.000 3.239 466 W HA 0.255 4.915 4.660 -0.000 0.000 0.348 466 W C 1.152 177.729 176.519 0.096 0.000 1.183 466 W CA -0.937 56.446 57.345 0.062 0.000 1.819 466 W CB 0.173 29.692 29.460 0.099 0.000 1.091 466 W HN 0.052 nan 8.180 nan 0.000 0.629 467 R N 1.152 121.816 120.500 0.273 0.000 2.643 467 R HA 0.580 4.920 4.340 0.000 0.000 0.270 467 R C 0.367 176.688 176.300 0.035 0.000 1.061 467 R CA 0.947 57.227 56.100 0.301 0.000 1.107 467 R CB 0.527 31.063 30.300 0.393 0.000 0.999 467 R HN 0.041 nan 8.270 nan 0.000 0.460 468 G N 1.405 110.062 108.800 -0.238 0.000 2.359 468 G HA2 0.135 4.095 3.960 0.000 0.000 0.293 468 G HA3 0.135 4.095 3.960 0.000 0.000 0.293 468 G C -2.001 172.224 174.900 -1.124 0.000 1.300 468 G CA -0.852 43.531 45.100 -1.196 0.000 0.888 468 G HN 0.507 nan 8.290 nan 0.000 0.541 469 F N 1.246 120.406 119.950 -1.316 0.000 2.411 469 F HA 0.737 5.264 4.527 -0.000 0.000 0.355 469 F C -0.484 175.053 175.800 -0.439 0.000 1.117 469 F CA -0.913 56.635 58.000 -0.752 0.000 1.139 469 F CB 0.634 39.253 39.000 -0.635 0.000 1.120 469 F HN 0.374 nan 8.300 nan 0.000 0.493 470 Y N 7.034 126.942 120.300 -0.654 0.000 2.323 470 Y HA 0.565 5.115 4.550 -0.000 0.000 0.331 470 Y C 0.394 176.074 175.900 -0.367 0.000 1.092 470 Y CA -0.581 57.269 58.100 -0.417 0.000 1.150 470 Y CB 1.000 39.247 38.460 -0.354 0.000 1.200 470 Y HN 0.512 nan 8.280 nan 0.000 0.472 471 I N -0.338 120.186 120.570 -0.077 0.000 3.354 471 I HA 1.039 5.209 4.170 0.000 0.000 0.316 471 I C -1.517 174.617 176.117 0.028 0.000 1.182 471 I CA -1.516 59.785 61.300 0.001 0.000 0.942 471 I CB 2.345 40.359 38.000 0.024 0.000 1.299 471 I HN 0.515 nan 8.210 nan 0.000 0.473 472 A N 0.672 123.539 122.820 0.079 0.000 2.455 472 A HA 0.675 4.995 4.320 0.000 0.000 0.300 472 A C 0.405 178.088 177.584 0.165 0.000 1.040 472 A CA -0.084 52.017 52.037 0.105 0.000 0.697 472 A CB 1.340 20.397 19.000 0.095 0.000 1.265 472 A HN 1.116 nan 8.150 nan 0.000 0.407 473 G N 0.360 109.249 108.800 0.150 0.000 2.422 473 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 473 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 473 G C 0.290 175.370 174.900 0.300 0.000 1.140 473 G CA 1.165 46.382 45.100 0.194 0.000 0.775 473 G HN 0.701 nan 8.290 nan 0.000 0.545 474 D N 0.016 120.527 120.400 0.185 0.000 2.317 474 D HA 0.259 4.899 4.640 0.000 0.000 0.234 474 D C -1.103 175.186 176.300 -0.017 0.000 1.112 474 D CA -2.552 51.497 54.000 0.082 0.000 0.840 474 D CB 2.127 42.907 40.800 -0.033 0.000 1.078 474 D HN -0.011 nan 8.370 nan 0.000 0.486 475 P HA -0.162 nan 4.420 nan 0.000 0.219 475 P C 1.060 178.239 177.300 -0.202 0.000 1.146 475 P CA 0.806 63.640 63.100 -0.443 0.000 0.808 475 P CB 0.248 31.420 31.700 -0.880 0.000 0.779 476 A N 0.161 122.850 122.820 -0.219 0.000 1.908 476 A HA -0.200 4.120 4.320 0.000 0.000 0.218 476 A C 2.232 179.730 177.584 -0.144 0.000 1.181 476 A CA 1.748 53.669 52.037 -0.194 0.000 0.627 476 A CB -1.604 17.273 19.000 -0.205 0.000 0.818 476 A HN 0.195 nan 8.150 nan 0.000 0.445 477 L N -0.288 120.767 121.223 -0.281 0.000 2.005 477 L HA -0.011 4.329 4.340 0.000 0.000 0.207 477 L C 2.670 179.606 176.870 0.110 0.000 1.072 477 L CA 2.384 57.158 54.840 -0.110 0.000 0.744 477 L CB -0.998 40.986 42.059 -0.126 0.000 0.895 477 L HN 0.322 nan 8.230 nan 0.000 0.433 478 A N -1.727 121.163 122.820 0.117 0.000 2.019 478 A HA -0.285 4.035 4.320 0.000 0.000 0.219 478 A C 2.297 179.975 177.584 0.156 0.000 1.164 478 A CA 1.599 53.748 52.037 0.186 0.000 0.644 478 A CB -1.250 17.829 19.000 0.131 0.000 0.805 478 A HN 0.668 nan 8.150 nan 0.000 0.449 479 Y N 0.757 121.036 120.300 -0.035 0.000 2.256 479 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 479 Y C 2.338 178.187 175.900 -0.084 0.000 1.155 479 Y CA 1.400 59.462 58.100 -0.062 0.000 1.203 479 Y CB -0.412 37.993 38.460 -0.093 0.000 0.980 479 Y HN 0.286 nan 8.280 nan 0.000 0.530 480 G N -1.908 106.855 108.800 -0.061 0.000 2.534 480 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 480 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 480 G C 0.779 175.400 174.900 -0.466 0.000 1.128 480 G CA 0.678 45.603 45.100 -0.291 0.000 0.784 480 G HN 0.537 nan 8.290 nan 0.000 0.542 481 Y N 0.089 120.317 120.300 -0.121 0.000 2.458 481 Y HA 0.486 5.036 4.550 -0.000 0.000 0.256 481 Y C 1.906 177.721 175.900 -0.141 0.000 1.159 481 Y CA -0.460 57.561 58.100 -0.131 0.000 1.261 481 Y CB 0.407 38.763 38.460 -0.173 0.000 1.119 481 Y HN 0.152 nan 8.280 nan 0.000 0.524 482 A N 2.035 124.797 122.820 -0.098 0.000 3.037 482 A HA 0.424 4.744 4.320 0.000 0.000 0.272 482 A C 0.145 177.654 177.584 -0.125 0.000 1.723 482 A CA -0.012 51.943 52.037 -0.137 0.000 1.413 482 A CB -1.189 17.661 19.000 -0.250 0.000 1.112 482 A HN 0.552 nan 8.150 nan 0.000 0.606 483 Q N -0.589 119.203 119.800 -0.014 0.000 2.874 483 Q HA 0.311 4.651 4.340 0.000 0.000 0.303 483 Q C -1.879 174.160 176.000 0.065 0.000 0.876 483 Q CA -1.124 54.680 55.803 0.001 0.000 0.765 483 Q CB 0.375 29.076 28.738 -0.062 0.000 1.478 483 Q HN 0.172 nan 8.270 nan 0.000 0.434 484 D N 0.805 121.215 120.400 0.016 0.000 2.382 484 D HA 0.076 4.716 4.640 0.000 0.000 0.240 484 D C 0.334 176.584 176.300 -0.082 0.000 1.146 484 D CA 0.069 54.029 54.000 -0.067 0.000 0.897 484 D CB 0.909 41.661 40.800 -0.080 0.000 1.197 484 D HN 0.438 nan 8.370 nan 0.000 0.432 485 Q N 0.257 119.968 119.800 -0.148 0.000 2.316 485 Q HA 0.114 4.454 4.340 0.000 0.000 0.235 485 Q C -0.302 175.638 176.000 -0.101 0.000 0.863 485 Q CA 0.399 56.143 55.803 -0.098 0.000 0.939 485 Q CB 1.078 29.768 28.738 -0.081 0.000 1.108 485 Q HN 0.427 nan 8.270 nan 0.000 0.522 486 E N 1.149 121.268 120.200 -0.135 0.000 2.248 486 E HA 0.414 4.764 4.350 0.000 0.000 0.267 486 E C -2.497 174.051 176.600 -0.087 0.000 0.877 486 E CA -2.319 54.020 56.400 -0.103 0.000 0.759 486 E CB 1.830 31.462 29.700 -0.113 0.000 1.182 486 E HN -0.123 nan 8.360 nan 0.000 0.418 487 P HA -0.043 nan 4.420 nan 0.000 0.265 487 P C -0.022 177.253 177.300 -0.043 0.000 1.187 487 P CA 0.220 63.294 63.100 -0.043 0.000 0.766 487 P CB 0.629 32.309 31.700 -0.032 0.000 0.820 488 D N 1.245 121.626 120.400 -0.031 0.000 2.356 488 D HA 0.201 4.841 4.640 0.000 0.000 0.258 488 D C 1.283 177.574 176.300 -0.016 0.000 1.279 488 D CA -0.059 53.927 54.000 -0.023 0.000 1.016 488 D CB 0.333 41.127 40.800 -0.011 0.000 1.107 488 D HN 0.237 nan 8.370 nan 0.000 0.544 489 A N -0.078 122.737 122.820 -0.009 0.000 2.172 489 A HA -0.083 4.237 4.320 0.000 0.000 0.216 489 A C 1.474 179.056 177.584 -0.004 0.000 1.154 489 A CA 1.084 53.118 52.037 -0.005 0.000 0.701 489 A CB -0.299 18.701 19.000 -0.000 0.000 0.789 489 A HN 0.487 nan 8.150 nan 0.000 0.465 490 R N -1.857 118.641 120.500 -0.004 0.000 2.543 490 R HA 0.338 4.678 4.340 0.000 0.000 0.323 490 R C 1.026 177.323 176.300 -0.005 0.000 1.002 490 R CA 0.388 56.486 56.100 -0.002 0.000 1.106 490 R CB 0.267 30.568 30.300 0.002 0.000 1.280 490 R HN 0.512 nan 8.270 nan 0.000 0.549 491 G N 1.885 110.680 108.800 -0.009 0.000 2.162 491 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 491 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 491 G C 0.218 175.110 174.900 -0.012 0.000 0.976 491 G CA -0.036 45.057 45.100 -0.011 0.000 0.655 491 G HN 0.262 nan 8.290 nan 0.000 0.533 492 R N -0.418 120.076 120.500 -0.010 0.000 2.774 492 R HA 0.511 4.851 4.340 0.000 0.000 0.269 492 R C 0.197 176.488 176.300 -0.015 0.000 1.068 492 R CA 0.005 56.100 56.100 -0.008 0.000 1.180 492 R CB 0.374 30.673 30.300 -0.001 0.000 1.077 492 R HN 0.160 nan 8.270 nan 0.000 0.513 493 I N 3.011 123.574 120.570 -0.013 0.000 2.521 493 I HA 0.239 4.409 4.170 0.000 0.000 0.277 493 I C -0.130 175.981 176.117 -0.009 0.000 1.054 493 I CA -0.477 60.812 61.300 -0.019 0.000 1.117 493 I CB 1.363 39.348 38.000 -0.026 0.000 1.217 493 I HN 0.515 nan 8.210 nan 0.000 0.469 494 R N 4.147 124.647 120.500 0.001 0.000 2.539 494 R HA 0.242 4.582 4.340 0.000 0.000 0.275 494 R C 0.474 176.781 176.300 0.012 0.000 1.077 494 R CA -0.605 55.505 56.100 0.017 0.000 1.097 494 R CB 0.689 31.011 30.300 0.038 0.000 1.018 494 R HN 0.548 nan 8.270 nan 0.000 0.483 495 N N 0.723 119.428 118.700 0.009 0.000 2.453 495 N HA 0.054 4.794 4.740 0.000 0.000 0.253 495 N C 0.098 175.612 175.510 0.007 0.000 1.252 495 N CA -0.132 52.908 53.050 -0.017 0.000 0.917 495 N CB 0.766 39.243 38.487 -0.018 0.000 1.117 495 N HN 0.625 nan 8.380 nan 0.000 0.442 496 G N -0.722 108.060 108.800 -0.030 0.000 3.019 496 G HA2 0.673 4.633 3.960 0.000 0.000 0.152 496 G HA3 0.673 4.633 3.960 0.000 0.000 0.152 496 G C -1.281 173.605 174.900 -0.023 0.000 1.320 496 G CA -0.223 44.873 45.100 -0.008 0.000 1.013 496 G HN 0.879 nan 8.290 nan 0.000 0.593 497 A N -1.144 121.641 122.820 -0.059 0.000 2.520 497 A HA 0.660 4.980 4.320 0.000 0.000 0.298 497 A C -1.065 176.516 177.584 -0.005 0.000 1.051 497 A CA -0.504 51.528 52.037 -0.008 0.000 0.690 497 A CB 1.276 20.272 19.000 -0.006 0.000 1.281 497 A HN 0.538 nan 8.150 nan 0.000 0.402 498 L N 2.293 123.570 121.223 0.089 0.000 2.290 498 L HA 0.358 4.698 4.340 0.000 0.000 0.284 498 L C -1.017 175.995 176.870 0.238 0.000 1.078 498 L CA -0.576 54.363 54.840 0.165 0.000 0.815 498 L CB 0.953 43.135 42.059 0.205 0.000 1.162 498 L HN 0.574 nan 8.230 nan 0.000 0.435 499 L N 4.717 126.096 121.223 0.260 0.000 2.334 499 L HA 0.494 4.834 4.340 0.000 0.000 0.273 499 L C 0.011 177.068 176.870 0.313 0.000 1.013 499 L CA -0.320 54.669 54.840 0.248 0.000 0.816 499 L CB 1.747 43.915 42.059 0.182 0.000 1.278 499 L HN 0.449 nan 8.230 nan 0.000 0.431 500 R N 1.327 121.984 120.500 0.261 0.000 2.294 500 R HA 0.651 4.991 4.340 0.000 0.000 0.319 500 R C -1.143 175.237 176.300 0.132 0.000 0.984 500 R CA -0.697 55.528 56.100 0.208 0.000 0.861 500 R CB 1.609 32.108 30.300 0.332 0.000 1.104 500 R HN 0.300 nan 8.270 nan 0.000 0.451 501 V N 4.577 124.425 119.914 -0.110 0.000 2.398 501 V HA 0.349 4.469 4.120 0.000 0.000 0.286 501 V C -0.886 175.014 176.094 -0.324 0.000 1.026 501 V CA -0.645 61.589 62.300 -0.110 0.000 0.868 501 V CB 0.929 32.724 31.823 -0.047 0.000 0.982 501 V HN 0.594 nan 8.190 nan 0.000 0.443 502 Y N 3.211 123.500 120.300 -0.017 0.000 2.446 502 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 502 Y C 0.114 176.064 175.900 0.083 0.000 0.984 502 Y CA -0.931 57.190 58.100 0.035 0.000 1.058 502 Y CB 2.265 40.742 38.460 0.029 0.000 1.220 502 Y HN 0.530 nan 8.280 nan 0.000 0.455 503 V N -0.156 119.917 119.914 0.265 0.000 3.001 503 V HA 0.754 4.874 4.120 0.000 0.000 0.314 503 V C -3.021 173.149 176.094 0.127 0.000 1.099 503 V CA -3.479 58.952 62.300 0.218 0.000 0.989 503 V CB 1.982 33.915 31.823 0.183 0.000 1.040 503 V HN 0.462 nan 8.190 nan 0.000 0.434 504 P HA 0.294 nan 4.420 nan 0.000 0.268 504 P C 0.497 177.685 177.300 -0.187 0.000 1.205 504 P CA -0.019 62.830 63.100 -0.417 0.000 0.771 504 P CB 0.433 31.921 31.700 -0.354 0.000 0.858 505 R N 1.559 121.944 120.500 -0.192 0.000 2.159 505 R HA -0.112 4.228 4.340 0.000 0.000 0.237 505 R C 1.910 178.160 176.300 -0.082 0.000 1.131 505 R CA 1.820 57.852 56.100 -0.113 0.000 0.982 505 R CB -0.668 29.578 30.300 -0.090 0.000 0.868 505 R HN 0.598 nan 8.270 nan 0.000 0.453 506 S N 0.241 115.888 115.700 -0.087 0.000 2.500 506 S HA -0.109 4.361 4.470 0.000 0.000 0.239 506 S C 1.868 176.467 174.600 -0.001 0.000 0.989 506 S CA 1.222 59.395 58.200 -0.046 0.000 0.951 506 S CB -0.062 63.105 63.200 -0.054 0.000 0.759 506 S HN 0.353 nan 8.310 nan 0.000 0.523 507 S N 1.063 116.778 115.700 0.026 0.000 2.524 507 S HA 0.275 4.745 4.470 0.000 0.000 0.216 507 S C 1.628 176.375 174.600 0.244 0.000 0.987 507 S CA -0.198 58.081 58.200 0.131 0.000 0.909 507 S CB -0.688 62.627 63.200 0.190 0.000 0.781 507 S HN 0.467 nan 8.310 nan 0.000 0.521 508 L N 1.402 122.677 121.223 0.086 0.000 2.081 508 L HA -0.033 4.307 4.340 0.000 0.000 0.212 508 L C -0.828 176.107 176.870 0.109 0.000 1.080 508 L CA 1.343 56.192 54.840 0.016 0.000 0.754 508 L CB -1.727 40.260 42.059 -0.119 0.000 0.893 508 L HN 0.283 nan 8.230 nan 0.000 0.433 509 P HA -0.108 nan 4.420 nan 0.000 0.231 509 P C 1.119 178.376 177.300 -0.070 0.000 1.158 509 P CA 1.298 64.391 63.100 -0.012 0.000 0.763 509 P CB -0.117 31.592 31.700 0.015 0.000 0.805 510 G N -2.365 106.449 108.800 0.022 0.000 3.233 510 G HA2 0.083 4.043 3.960 0.000 0.000 0.234 510 G HA3 0.083 4.043 3.960 0.000 0.000 0.234 510 G C -0.166 174.598 174.900 -0.226 0.000 1.137 510 G CA -0.084 45.001 45.100 -0.024 0.000 0.763 510 G HN 0.105 nan 8.290 nan 0.000 0.549 511 F N 0.903 120.592 119.950 -0.434 0.000 2.411 511 F HA 0.612 5.139 4.527 0.000 0.000 0.350 511 F C -0.241 175.185 175.800 -0.624 0.000 1.114 511 F CA -0.952 56.791 58.000 -0.427 0.000 1.135 511 F CB 0.983 39.820 39.000 -0.272 0.000 1.120 511 F HN -0.008 nan 8.300 nan 0.000 0.495 512 Y N 1.544 121.794 120.300 -0.084 0.000 2.605 512 Y HA 0.739 5.289 4.550 0.000 0.000 0.343 512 Y C -0.448 175.425 175.900 -0.045 0.000 1.036 512 Y CA -1.468 56.622 58.100 -0.016 0.000 1.065 512 Y CB 1.984 40.419 38.460 -0.041 0.000 1.288 512 Y HN 0.469 nan 8.280 nan 0.000 0.481 513 R N -0.519 120.112 120.500 0.218 0.000 2.795 513 R HA 0.901 5.241 4.340 0.000 0.000 0.275 513 R C -1.366 175.009 176.300 0.124 0.000 0.981 513 R CA -0.885 55.308 56.100 0.154 0.000 0.917 513 R CB 2.193 32.624 30.300 0.219 0.000 1.202 513 R HN 0.610 nan 8.270 nan 0.000 0.469 514 T N -0.690 113.917 114.554 0.088 0.000 2.894 514 T HA 0.273 4.623 4.350 0.000 0.000 0.309 514 T C -0.039 174.694 174.700 0.054 0.000 1.208 514 T CA -0.722 61.417 62.100 0.066 0.000 1.016 514 T CB 1.922 70.821 68.868 0.052 0.000 1.192 514 T HN 0.565 nan 8.240 nan 0.000 0.491 515 S N 1.800 117.527 115.700 0.044 0.000 2.527 515 S HA 0.264 4.734 4.470 0.000 0.000 0.222 515 S C 0.774 175.387 174.600 0.022 0.000 0.985 515 S CA -0.041 58.180 58.200 0.034 0.000 0.921 515 S CB -0.358 62.860 63.200 0.030 0.000 0.772 515 S HN 0.506 nan 8.310 nan 0.000 0.529 516 L N 2.075 123.311 121.223 0.022 0.000 2.417 516 L HA 0.193 4.533 4.340 0.000 0.000 0.268 516 L C 0.433 177.298 176.870 -0.009 0.000 1.158 516 L CA -0.274 54.573 54.840 0.012 0.000 0.819 516 L CB 0.248 42.322 42.059 0.025 0.000 1.112 516 L HN -0.048 nan 8.230 nan 0.000 0.458 517 T N 3.980 118.517 114.554 -0.028 0.000 2.799 517 T HA 0.281 4.631 4.350 0.000 0.000 0.296 517 T C 0.418 175.035 174.700 -0.139 0.000 0.947 517 T CA -0.369 61.692 62.100 -0.066 0.000 1.141 517 T CB 0.031 68.862 68.868 -0.063 0.000 0.891 517 T HN 0.250 nan 8.240 nan 0.000 0.533 518 L N 1.944 123.044 121.223 -0.205 0.000 2.475 518 L HA 0.413 4.753 4.340 0.000 0.000 0.250 518 L C 1.392 177.810 176.870 -0.754 0.000 1.224 518 L CA -0.664 53.901 54.840 -0.457 0.000 0.821 518 L CB -0.213 41.639 42.059 -0.345 0.000 1.141 518 L HN 0.879 nan 8.230 nan 0.000 0.494 519 A N 0.018 121.803 122.820 -1.726 0.000 2.872 519 A HA -0.017 4.303 4.320 0.000 0.000 0.273 519 A C 0.172 177.234 177.584 -0.871 0.000 1.442 519 A CA 0.831 51.801 52.037 -1.778 0.000 0.801 519 A CB -2.060 16.489 19.000 -0.752 0.000 1.031 519 A HN 1.080 nan 8.150 nan 0.000 0.582 520 A N -1.786 120.732 122.820 -0.504 0.000 2.454 520 A HA 0.851 5.171 4.320 0.000 0.000 0.302 520 A C -1.385 176.363 177.584 0.273 0.000 1.079 520 A CA -1.195 50.829 52.037 -0.022 0.000 0.731 520 A CB 0.907 19.871 19.000 -0.061 0.000 1.299 520 A HN 0.037 nan 8.150 nan 0.000 0.413 521 P HA -0.136 nan 4.420 nan 0.000 0.218 521 P C 0.703 178.093 177.300 0.149 0.000 1.148 521 P CA 1.500 64.715 63.100 0.193 0.000 0.822 521 P CB 0.307 32.076 31.700 0.114 0.000 0.784 522 E N -0.464 119.803 120.200 0.111 0.000 2.150 522 E HA -0.062 4.288 4.350 0.000 0.000 0.193 522 E C 2.039 178.699 176.600 0.100 0.000 0.985 522 E CA 1.356 57.803 56.400 0.079 0.000 0.814 522 E CB -0.974 28.754 29.700 0.047 0.000 0.752 522 E HN 0.198 nan 8.360 nan 0.000 0.466 523 A N 0.653 123.568 122.820 0.158 0.000 2.081 523 A HA 0.288 4.608 4.320 0.000 0.000 0.214 523 A C 2.247 180.005 177.584 0.289 0.000 1.158 523 A CA 0.897 53.052 52.037 0.196 0.000 0.724 523 A CB -0.413 18.684 19.000 0.161 0.000 0.826 523 A HN 0.244 nan 8.150 nan 0.000 0.463 524 A N 0.206 123.234 122.820 0.347 0.000 1.873 524 A HA -0.017 4.303 4.320 0.000 0.000 0.218 524 A C 2.420 179.990 177.584 -0.023 0.000 1.193 524 A CA 2.203 54.301 52.037 0.103 0.000 0.629 524 A CB -1.526 17.488 19.000 0.023 0.000 0.826 524 A HN 0.759 nan 8.150 nan 0.000 0.447 525 G N -0.646 108.157 108.800 0.004 0.000 2.440 525 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 525 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 525 G C 1.468 176.346 174.900 -0.038 0.000 1.154 525 G CA 1.527 46.610 45.100 -0.028 0.000 0.767 525 G HN 0.627 nan 8.290 nan 0.000 0.552 526 E N 0.314 120.511 120.200 -0.005 0.000 2.072 526 E HA -0.085 4.265 4.350 0.000 0.000 0.191 526 E C 2.568 179.137 176.600 -0.052 0.000 0.985 526 E CA 1.153 57.543 56.400 -0.016 0.000 0.801 526 E CB -0.442 29.268 29.700 0.016 0.000 0.750 526 E HN 0.198 nan 8.360 nan 0.000 0.452 527 V N 1.074 120.971 119.914 -0.028 0.000 2.343 527 V HA -0.235 3.885 4.120 0.000 0.000 0.247 527 V C 2.141 178.107 176.094 -0.214 0.000 1.051 527 V CA 2.253 64.503 62.300 -0.084 0.000 1.036 527 V CB -0.599 31.229 31.823 0.008 0.000 0.654 527 V HN 0.314 nan 8.190 nan 0.000 0.451 528 E N -0.223 119.852 120.200 -0.208 0.000 2.153 528 E HA -0.234 4.116 4.350 0.000 0.000 0.194 528 E C 2.418 178.875 176.600 -0.237 0.000 0.988 528 E CA 0.996 57.244 56.400 -0.254 0.000 0.811 528 E CB -0.172 29.414 29.700 -0.190 0.000 0.746 528 E HN 0.464 nan 8.360 nan 0.000 0.466 529 R N 0.751 121.143 120.500 -0.181 0.000 2.075 529 R HA -0.105 4.235 4.340 0.000 0.000 0.232 529 R C 2.211 178.372 176.300 -0.232 0.000 1.126 529 R CA 0.834 56.838 56.100 -0.159 0.000 0.963 529 R CB -0.052 30.186 30.300 -0.103 0.000 0.858 529 R HN 0.147 nan 8.270 nan 0.000 0.435 530 L N 0.946 121.982 121.223 -0.311 0.000 2.005 530 L HA -0.129 4.211 4.340 0.000 0.000 0.207 530 L C 2.453 178.786 176.870 -0.896 0.000 1.072 530 L CA 1.302 55.824 54.840 -0.530 0.000 0.744 530 L CB -0.420 41.343 42.059 -0.494 0.000 0.895 530 L HN 0.329 nan 8.230 nan 0.000 0.433 531 I N -2.929 117.185 120.570 -0.760 0.000 3.111 531 I HA 0.177 4.347 4.170 0.000 0.000 0.272 531 I C 1.394 177.261 176.117 -0.418 0.000 1.268 531 I CA 0.804 61.700 61.300 -0.674 0.000 1.467 531 I CB -0.538 37.105 38.000 -0.594 0.000 1.087 531 I HN 0.367 nan 8.210 nan 0.000 0.467 532 G N 2.237 110.831 108.800 -0.345 0.000 2.143 532 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 532 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 532 G C 0.095 174.967 174.900 -0.047 0.000 0.981 532 G CA 0.629 45.640 45.100 -0.148 0.000 0.665 532 G HN 1.070 nan 8.290 nan 0.000 0.528 533 H N -3.266 115.740 119.070 -0.107 0.000 3.003 533 H HA 0.697 5.253 4.556 -0.000 0.000 0.327 533 H C -3.317 171.944 175.328 -0.110 0.000 1.353 533 H CA -1.731 54.263 56.048 -0.090 0.000 1.142 533 H CB 0.182 29.901 29.762 -0.072 0.000 1.864 533 H HN 0.097 nan 8.280 nan 0.000 0.529 534 P HA 0.094 nan 4.420 nan 0.000 0.272 534 P C 0.069 177.386 177.300 0.028 0.000 1.223 534 P CA -0.387 62.709 63.100 -0.006 0.000 0.784 534 P CB 0.692 32.390 31.700 -0.004 0.000 0.923 535 L N 3.460 124.600 121.223 -0.137 0.000 2.479 535 L HA 0.173 4.513 4.340 0.000 0.000 0.270 535 L C -1.408 175.408 176.870 -0.089 0.000 1.236 535 L CA -1.384 53.346 54.840 -0.183 0.000 0.823 535 L CB -0.416 41.387 42.059 -0.426 0.000 1.098 535 L HN 0.346 nan 8.230 nan 0.000 0.500 536 P HA 0.169 nan 4.420 nan 0.000 0.277 536 P C -0.790 176.509 177.300 -0.001 0.000 1.271 536 P CA -0.608 62.444 63.100 -0.081 0.000 0.795 536 P CB 0.635 32.332 31.700 -0.004 0.000 1.101 537 L N 0.778 121.974 121.223 -0.045 0.000 2.485 537 L HA 0.079 4.420 4.340 0.000 0.000 0.275 537 L C 1.882 178.774 176.870 0.038 0.000 1.207 537 L CA 0.066 54.902 54.840 -0.006 0.000 0.855 537 L CB -0.096 41.894 42.059 -0.114 0.000 1.114 537 L HN 0.382 nan 8.230 nan 0.000 0.485 538 R N 2.300 122.848 120.500 0.080 0.000 2.151 538 R HA 0.380 4.720 4.340 0.000 0.000 0.121 538 R C 0.391 176.694 176.300 0.005 0.000 1.786 538 R CA -0.243 55.872 56.100 0.025 0.000 1.534 538 R CB -0.319 29.951 30.300 -0.050 0.000 1.290 538 R HN 0.427 nan 8.270 nan 0.000 0.464 539 L N 3.435 124.665 121.223 0.012 0.000 2.873 539 L HA 0.131 4.471 4.340 0.000 0.000 0.236 539 L C -0.994 175.873 176.870 -0.005 0.000 1.375 539 L CA -0.174 54.667 54.840 0.002 0.000 1.239 539 L CB -0.757 41.309 42.059 0.011 0.000 1.603 539 L HN 0.440 nan 8.230 nan 0.000 0.430 540 D N -0.942 119.420 120.400 -0.064 0.000 2.639 540 D HA 0.733 5.373 4.640 0.000 0.000 0.271 540 D C -0.972 175.129 176.300 -0.331 0.000 1.254 540 D CA -0.623 53.294 54.000 -0.137 0.000 0.810 540 D CB 1.486 42.314 40.800 0.046 0.000 1.351 540 D HN -0.023 nan 8.370 nan 0.000 0.427 541 A N -0.385 122.121 122.820 -0.523 0.000 2.515 541 A HA 0.800 5.120 4.320 0.000 0.000 0.296 541 A C -1.669 175.687 177.584 -0.380 0.000 1.094 541 A CA -0.809 50.844 52.037 -0.640 0.000 0.718 541 A CB 1.436 19.658 19.000 -1.298 0.000 1.307 541 A HN 0.681 nan 8.150 nan 0.000 0.408 542 I N 0.273 120.666 120.570 -0.294 0.000 2.569 542 I HA 0.628 4.798 4.170 0.000 0.000 0.290 542 I C -0.638 175.385 176.117 -0.157 0.000 1.088 542 I CA 0.317 61.529 61.300 -0.147 0.000 1.047 542 I CB 2.367 40.343 38.000 -0.040 0.000 1.237 542 I HN 0.565 nan 8.210 nan 0.000 0.421 543 T N 5.633 120.119 114.554 -0.113 0.000 2.829 543 T HA 0.925 5.275 4.350 0.000 0.000 0.280 543 T C -0.245 174.469 174.700 0.023 0.000 0.999 543 T CA -0.478 61.593 62.100 -0.050 0.000 0.983 543 T CB 1.457 70.316 68.868 -0.016 0.000 0.968 543 T HN 0.966 nan 8.240 nan 0.000 0.446 544 G N 2.732 111.548 108.800 0.026 0.000 2.506 544 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 544 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 544 G C -3.435 171.482 174.900 0.029 0.000 1.425 544 G CA -1.103 44.016 45.100 0.032 0.000 0.788 544 G HN 0.400 nan 8.290 nan 0.000 0.490 545 P HA 0.121 nan 4.420 nan 0.000 0.264 545 P C 0.678 177.978 177.300 -0.001 0.000 1.193 545 P CA 0.078 63.191 63.100 0.022 0.000 0.763 545 P CB 1.264 32.968 31.700 0.007 0.000 0.810 546 E N 3.157 123.372 120.200 0.024 0.000 2.106 546 E HA -0.165 4.185 4.350 0.000 0.000 0.192 546 E C 0.110 176.696 176.600 -0.025 0.000 0.984 546 E CA 1.074 57.476 56.400 0.004 0.000 0.806 546 E CB 0.448 30.180 29.700 0.054 0.000 0.750 546 E HN 0.658 nan 8.360 nan 0.000 0.458 547 E N 0.038 120.232 120.200 -0.009 0.000 2.416 547 E HA 0.176 4.526 4.350 0.000 0.000 0.273 547 E C -0.802 175.785 176.600 -0.021 0.000 0.935 547 E CA -0.993 55.394 56.400 -0.023 0.000 0.784 547 E CB 0.792 30.483 29.700 -0.015 0.000 1.301 547 E HN -0.059 nan 8.360 nan 0.000 0.454 548 E N 1.323 121.508 120.200 -0.025 0.000 2.498 548 E HA 0.053 4.403 4.350 0.000 0.000 0.252 548 E C 0.553 177.138 176.600 -0.024 0.000 1.025 548 E CA 1.391 57.778 56.400 -0.021 0.000 0.938 548 E CB -0.020 29.668 29.700 -0.019 0.000 0.947 548 E HN 0.930 nan 8.360 nan 0.000 0.478 549 G N 3.106 111.891 108.800 -0.024 0.000 2.159 549 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 549 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 549 G C 0.476 175.340 174.900 -0.062 0.000 0.977 549 G CA 0.265 45.343 45.100 -0.036 0.000 0.652 549 G HN 0.894 nan 8.290 nan 0.000 0.531 550 G N -1.415 107.355 108.800 -0.052 0.000 2.583 550 G HA2 0.610 4.570 3.960 0.000 0.000 0.280 550 G HA3 0.610 4.570 3.960 0.000 0.000 0.280 550 G C -0.186 174.674 174.900 -0.068 0.000 1.376 550 G CA -0.542 44.512 45.100 -0.078 0.000 1.043 550 G HN 0.475 nan 8.290 nan 0.000 0.538 551 H N -1.313 117.774 119.070 0.028 0.000 2.757 551 H HA 0.245 4.801 4.556 0.000 0.000 0.370 551 H C 0.388 175.745 175.328 0.047 0.000 1.172 551 H CA -0.126 55.948 56.048 0.043 0.000 1.426 551 H CB 0.762 30.558 29.762 0.056 0.000 1.438 551 H HN 0.077 nan 8.280 nan 0.000 0.612 552 L N 2.350 123.705 121.223 0.220 0.000 2.371 552 L HA 0.195 4.535 4.340 0.000 0.000 0.272 552 L C 0.354 177.300 176.870 0.127 0.000 1.124 552 L CA -0.065 54.861 54.840 0.143 0.000 0.816 552 L CB 0.523 42.666 42.059 0.141 0.000 1.129 552 L HN 0.737 nan 8.230 nan 0.000 0.448 553 E N 1.272 121.524 120.200 0.086 0.000 2.288 553 E HA 0.555 4.905 4.350 0.000 0.000 0.268 553 E C -1.398 175.210 176.600 0.012 0.000 0.885 553 E CA -0.848 55.593 56.400 0.067 0.000 0.767 553 E CB 2.095 31.850 29.700 0.092 0.000 1.220 553 E HN 0.359 nan 8.360 nan 0.000 0.427 554 T N 3.038 117.574 114.554 -0.030 0.000 2.797 554 T HA 0.434 4.784 4.350 0.000 0.000 0.279 554 T C -0.124 174.414 174.700 -0.269 0.000 0.991 554 T CA -0.575 61.451 62.100 -0.123 0.000 0.979 554 T CB 0.438 69.258 68.868 -0.080 0.000 0.943 554 T HN 0.375 nan 8.240 nan 0.000 0.444 555 I N 4.202 124.544 120.570 -0.381 0.000 2.328 555 I HA 0.346 4.516 4.170 0.000 0.000 0.287 555 I C -0.292 175.547 176.117 -0.464 0.000 1.012 555 I CA -0.741 60.191 61.300 -0.614 0.000 1.195 555 I CB 0.905 38.508 38.000 -0.662 0.000 1.350 555 I HN 0.344 nan 8.210 nan 0.000 0.464 556 L N 5.971 126.937 121.223 -0.430 0.000 2.265 556 L HA 0.441 4.781 4.340 0.000 0.000 0.288 556 L C 1.095 177.731 176.870 -0.391 0.000 1.058 556 L CA -0.537 54.086 54.840 -0.362 0.000 0.809 556 L CB 0.898 42.834 42.059 -0.205 0.000 1.179 556 L HN 0.684 nan 8.230 nan 0.000 0.429 557 G N 1.760 110.377 108.800 -0.306 0.000 2.391 557 G HA2 -0.098 3.862 3.960 0.000 0.000 0.234 557 G HA3 -0.098 3.862 3.960 0.000 0.000 0.234 557 G C 0.434 175.240 174.900 -0.157 0.000 1.284 557 G CA -0.176 44.792 45.100 -0.221 0.000 0.873 557 G HN 0.860 nan 8.290 nan 0.000 0.549 558 W N 1.852 123.140 121.300 -0.020 0.000 2.321 558 W HA -0.075 4.585 4.660 -0.000 0.000 0.306 558 W C -0.088 176.406 176.519 -0.043 0.000 1.217 558 W CA 1.379 58.713 57.345 -0.018 0.000 1.257 558 W CB -0.783 28.676 29.460 -0.001 0.000 1.145 558 W HN 0.512 nan 8.180 nan 0.000 0.509 559 P HA -0.230 nan 4.420 nan 0.000 0.215 559 P C 1.809 179.139 177.300 0.050 0.000 1.153 559 P CA 1.570 64.725 63.100 0.091 0.000 0.853 559 P CB -0.308 31.422 31.700 0.049 0.000 0.788 560 L N -0.978 120.252 121.223 0.012 0.000 2.027 560 L HA -0.142 4.198 4.340 0.000 0.000 0.206 560 L C 2.239 179.100 176.870 -0.015 0.000 1.074 560 L CA 1.749 56.580 54.840 -0.015 0.000 0.745 560 L CB -0.862 41.147 42.059 -0.084 0.000 0.898 560 L HN -0.053 nan 8.230 nan 0.000 0.433 561 A N -0.450 122.348 122.820 -0.037 0.000 1.940 561 A HA -0.245 4.075 4.320 0.000 0.000 0.219 561 A C 1.937 179.465 177.584 -0.093 0.000 1.176 561 A CA 1.711 53.686 52.037 -0.103 0.000 0.631 561 A CB -0.490 18.425 19.000 -0.142 0.000 0.814 561 A HN 0.574 nan 8.150 nan 0.000 0.446 562 E N -0.966 119.242 120.200 0.013 0.000 2.511 562 E HA -0.033 4.317 4.350 0.000 0.000 0.196 562 E C 0.927 177.518 176.600 -0.015 0.000 1.066 562 E CA 0.062 56.459 56.400 -0.005 0.000 0.871 562 E CB 0.092 29.812 29.700 0.032 0.000 0.863 562 E HN 0.285 nan 8.360 nan 0.000 0.520 563 R N 0.917 121.415 120.500 -0.003 0.000 2.507 563 R HA 0.076 4.416 4.340 0.000 0.000 0.298 563 R C 0.540 176.869 176.300 0.049 0.000 0.999 563 R CA 0.183 56.298 56.100 0.026 0.000 1.082 563 R CB 0.358 30.680 30.300 0.036 0.000 1.246 563 R HN 0.124 nan 8.270 nan 0.000 0.553 564 T N -2.360 112.185 114.554 -0.014 0.000 2.874 564 T HA 0.476 4.826 4.350 0.000 0.000 0.281 564 T C 0.326 174.966 174.700 -0.099 0.000 0.994 564 T CA -0.507 61.586 62.100 -0.010 0.000 1.015 564 T CB 2.092 70.912 68.868 -0.081 0.000 1.028 564 T HN -0.207 nan 8.240 nan 0.000 0.523 565 V N 2.028 121.854 119.914 -0.147 0.000 2.444 565 V HA 0.482 4.602 4.120 0.000 0.000 0.294 565 V C -0.363 175.651 176.094 -0.133 0.000 1.022 565 V CA -0.791 61.295 62.300 -0.358 0.000 0.850 565 V CB 1.583 32.829 31.823 -0.961 0.000 0.992 565 V HN 0.892 nan 8.190 nan 0.000 0.426 566 V N 6.754 126.592 119.914 -0.126 0.000 2.459 566 V HA 0.608 4.728 4.120 0.000 0.000 0.295 566 V C -0.073 175.998 176.094 -0.039 0.000 1.029 566 V CA -0.480 61.812 62.300 -0.013 0.000 0.874 566 V CB 1.619 33.416 31.823 -0.044 0.000 0.985 566 V HN 0.812 nan 8.190 nan 0.000 0.438 567 I N 2.495 123.105 120.570 0.067 0.000 3.002 567 I HA 0.773 4.943 4.170 0.000 0.000 0.310 567 I C -2.887 173.207 176.117 -0.038 0.000 1.087 567 I CA -3.019 58.253 61.300 -0.046 0.000 1.017 567 I CB 2.645 40.685 38.000 0.066 0.000 1.226 567 I HN 0.332 nan 8.210 nan 0.000 0.443 568 P HA 0.092 nan 4.420 nan 0.000 0.272 568 P C -0.632 176.726 177.300 0.098 0.000 1.223 568 P CA -0.045 62.902 63.100 -0.256 0.000 0.784 568 P CB 0.811 31.963 31.700 -0.912 0.000 0.923 569 S N 1.202 117.079 115.700 0.295 0.000 2.616 569 S HA 0.498 4.968 4.470 0.000 0.000 0.277 569 S C 1.072 175.983 174.600 0.518 0.000 1.234 569 S CA -0.213 58.268 58.200 0.469 0.000 1.028 569 S CB 0.340 63.839 63.200 0.498 0.000 0.988 569 S HN 0.395 nan 8.310 nan 0.000 0.522 570 A N 3.697 126.802 122.820 0.474 0.000 2.238 570 A HA 0.344 4.664 4.320 0.000 0.000 0.208 570 A C 0.574 178.303 177.584 0.243 0.000 1.177 570 A CA -0.024 52.227 52.037 0.357 0.000 0.804 570 A CB -0.571 18.541 19.000 0.187 0.000 0.823 570 A HN 0.784 nan 8.150 nan 0.000 0.482 571 I N 2.050 122.762 120.570 0.236 0.000 2.337 571 I HA 0.198 4.368 4.170 0.000 0.000 0.291 571 I C -2.378 173.861 176.117 0.203 0.000 1.046 571 I CA -1.862 59.539 61.300 0.169 0.000 1.324 571 I CB 1.105 39.168 38.000 0.105 0.000 1.409 571 I HN 0.059 nan 8.210 nan 0.000 0.494 572 P HA 0.215 nan 4.420 nan 0.000 0.281 572 P C -0.387 177.058 177.300 0.241 0.000 1.249 572 P CA -0.438 62.775 63.100 0.188 0.000 0.810 572 P CB 0.807 32.595 31.700 0.147 0.000 1.008 573 T N -1.946 112.715 114.554 0.179 0.000 2.922 573 T HA 0.319 4.669 4.350 0.000 0.000 0.285 573 T C -0.266 174.514 174.700 0.133 0.000 1.005 573 T CA -0.718 61.463 62.100 0.134 0.000 1.061 573 T CB 0.675 69.495 68.868 -0.080 0.000 1.007 573 T HN 0.202 nan 8.240 nan 0.000 0.502 574 D N 2.581 123.071 120.400 0.150 0.000 2.396 574 D HA 0.282 4.922 4.640 0.000 0.000 0.225 574 D C -1.293 175.045 176.300 0.064 0.000 1.121 574 D CA -2.397 51.669 54.000 0.110 0.000 0.853 574 D CB 1.732 42.607 40.800 0.125 0.000 1.043 574 D HN 0.280 nan 8.370 nan 0.000 0.500 575 P HA -0.036 nan 4.420 nan 0.000 0.223 575 P C 0.842 178.163 177.300 0.034 0.000 1.151 575 P CA 0.502 63.627 63.100 0.041 0.000 0.787 575 P CB 0.543 32.270 31.700 0.046 0.000 0.788 576 R N -1.007 119.516 120.500 0.038 0.000 2.427 576 R HA 0.180 4.520 4.340 0.000 0.000 0.262 576 R C 0.419 176.738 176.300 0.031 0.000 0.943 576 R CA 0.015 56.133 56.100 0.031 0.000 1.081 576 R CB -0.086 30.231 30.300 0.029 0.000 1.166 576 R HN -0.024 nan 8.270 nan 0.000 0.534 577 N N 0.091 118.814 118.700 0.038 0.000 2.604 577 N HA 0.034 4.774 4.740 0.000 0.000 0.284 577 N C -1.335 174.202 175.510 0.044 0.000 1.716 577 N CA -0.093 52.982 53.050 0.041 0.000 0.859 577 N CB 0.783 39.301 38.487 0.051 0.000 1.403 577 N HN -0.211 nan 8.380 nan 0.000 0.501 578 V N 0.530 120.457 119.914 0.022 0.000 2.540 578 V HA 0.371 4.491 4.120 0.000 0.000 0.297 578 V C 1.601 177.694 176.094 -0.001 0.000 1.024 578 V CA 1.368 63.669 62.300 0.001 0.000 1.105 578 V CB 0.588 32.404 31.823 -0.011 0.000 0.938 578 V HN 0.660 nan 8.190 nan 0.000 0.482 579 G N 3.544 112.340 108.800 -0.008 0.000 2.195 579 G HA2 -0.124 3.836 3.960 0.000 0.000 0.224 579 G HA3 -0.124 3.836 3.960 0.000 0.000 0.224 579 G C 0.514 175.431 174.900 0.029 0.000 0.990 579 G CA -0.141 44.953 45.100 -0.009 0.000 0.639 579 G HN 1.284 nan 8.290 nan 0.000 0.514 580 G N -0.406 108.438 108.800 0.075 0.000 2.616 580 G HA2 0.501 4.461 3.960 0.000 0.000 0.268 580 G HA3 0.501 4.461 3.960 0.000 0.000 0.268 580 G C -0.557 174.430 174.900 0.145 0.000 1.213 580 G CA 0.131 45.284 45.100 0.087 0.000 0.926 580 G HN 0.168 nan 8.290 nan 0.000 0.523 581 D N -1.078 119.356 120.400 0.057 0.000 2.283 581 D HA 0.298 4.938 4.640 0.000 0.000 0.248 581 D C 0.279 176.446 176.300 -0.221 0.000 1.072 581 D CA -0.469 53.526 54.000 -0.009 0.000 0.929 581 D CB 1.652 42.434 40.800 -0.030 0.000 1.182 581 D HN 0.185 nan 8.370 nan 0.000 0.433 582 L N 2.074 122.980 121.223 -0.528 0.000 2.534 582 L HA 0.090 4.430 4.340 0.000 0.000 0.271 582 L C -0.181 176.450 176.870 -0.399 0.000 1.178 582 L CA 0.054 54.361 54.840 -0.889 0.000 0.907 582 L CB -0.006 41.519 42.059 -0.890 0.000 1.164 582 L HN 0.198 nan 8.230 nan 0.000 0.482 583 D N 7.374 127.586 120.400 -0.314 0.000 2.336 583 D HA 0.208 4.848 4.640 0.000 0.000 0.249 583 D C -1.755 174.458 176.300 -0.145 0.000 1.213 583 D CA -2.055 51.846 54.000 -0.165 0.000 0.870 583 D CB 1.563 42.300 40.800 -0.105 0.000 1.076 583 D HN 0.391 nan 8.370 nan 0.000 0.483 584 P HA -0.167 nan 4.420 nan 0.000 0.218 584 P C 1.169 178.432 177.300 -0.062 0.000 1.146 584 P CA 1.135 64.184 63.100 -0.084 0.000 0.813 584 P CB 0.122 31.790 31.700 -0.055 0.000 0.778 585 S N -1.262 114.407 115.700 -0.053 0.000 2.489 585 S HA -0.061 4.409 4.470 0.000 0.000 0.228 585 S C 1.762 176.343 174.600 -0.030 0.000 0.995 585 S CA 0.954 59.133 58.200 -0.035 0.000 0.934 585 S CB -1.245 61.939 63.200 -0.027 0.000 0.771 585 S HN 0.239 nan 8.310 nan 0.000 0.522 586 S N 0.736 116.411 115.700 -0.043 0.000 2.631 586 S HA 0.354 4.824 4.470 0.000 0.000 0.217 586 S C 0.331 174.920 174.600 -0.017 0.000 0.958 586 S CA -0.650 57.535 58.200 -0.024 0.000 0.920 586 S CB -0.744 62.440 63.200 -0.026 0.000 0.776 586 S HN 0.547 nan 8.310 nan 0.000 0.517 587 I N 3.069 123.621 120.570 -0.031 0.000 2.297 587 I HA 0.339 4.509 4.170 0.000 0.000 0.291 587 I C -2.566 173.548 176.117 -0.005 0.000 1.033 587 I CA -2.596 58.693 61.300 -0.019 0.000 1.253 587 I CB 1.025 39.001 38.000 -0.040 0.000 1.396 587 I HN -0.046 nan 8.210 nan 0.000 0.476 588 P HA 0.022 nan 4.420 nan 0.000 0.262 588 P C 0.104 177.399 177.300 -0.009 0.000 1.199 588 P CA -0.006 63.095 63.100 0.002 0.000 0.763 588 P CB 0.514 32.219 31.700 0.008 0.000 0.790 589 D N 2.804 123.196 120.400 -0.014 0.000 2.190 589 D HA -0.189 4.451 4.640 0.000 0.000 0.200 589 D C 1.453 177.736 176.300 -0.029 0.000 0.992 589 D CA 1.477 55.465 54.000 -0.019 0.000 0.854 589 D CB -0.003 40.787 40.800 -0.017 0.000 0.936 589 D HN 0.472 nan 8.370 nan 0.000 0.462 590 K N 0.257 120.637 120.400 -0.033 0.000 2.097 590 K HA -0.153 4.168 4.320 0.000 0.000 0.206 590 K C 2.074 178.631 176.600 -0.072 0.000 1.049 590 K CA 0.979 57.236 56.287 -0.049 0.000 0.933 590 K CB -0.017 32.453 32.500 -0.050 0.000 0.717 590 K HN 0.220 nan 8.250 nan 0.000 0.442 591 E N 1.024 121.191 120.200 -0.054 0.000 2.107 591 E HA -0.237 4.113 4.350 0.000 0.000 0.191 591 E C 2.119 178.667 176.600 -0.086 0.000 0.982 591 E CA 0.910 57.270 56.400 -0.068 0.000 0.809 591 E CB 0.129 29.837 29.700 0.013 0.000 0.756 591 E HN 0.104 nan 8.360 nan 0.000 0.459 592 Q N 0.426 120.202 119.800 -0.040 0.000 2.181 592 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 592 Q C 1.753 177.720 176.000 -0.056 0.000 0.980 592 Q CA 1.749 57.535 55.803 -0.027 0.000 0.862 592 Q CB -0.329 28.404 28.738 -0.009 0.000 0.905 592 Q HN 0.363 nan 8.270 nan 0.000 0.429 593 A N 0.216 122.993 122.820 -0.072 0.000 2.119 593 A HA 0.024 4.344 4.320 0.000 0.000 0.217 593 A C 1.610 179.127 177.584 -0.113 0.000 1.153 593 A CA 1.072 53.067 52.037 -0.071 0.000 0.692 593 A CB -0.585 18.381 19.000 -0.056 0.000 0.799 593 A HN 0.607 nan 8.150 nan 0.000 0.458 594 I N -5.227 115.214 120.570 -0.214 0.000 3.936 594 I HA 0.351 4.521 4.170 0.000 0.000 0.330 594 I C 0.385 176.230 176.117 -0.453 0.000 1.509 594 I CA 0.132 61.207 61.300 -0.375 0.000 1.126 594 I CB 0.785 38.331 38.000 -0.756 0.000 1.115 594 I HN -0.049 nan 8.210 nan 0.000 0.424 595 S N 1.597 117.110 115.700 -0.312 0.000 2.602 595 S HA 0.509 4.979 4.470 0.000 0.000 0.240 595 S C 1.024 175.631 174.600 0.011 0.000 0.992 595 S CA -0.252 57.720 58.200 -0.381 0.000 0.971 595 S CB 0.215 63.304 63.200 -0.185 0.000 0.855 595 S HN 0.577 nan 8.310 nan 0.000 0.481 596 A N 1.630 124.466 122.820 0.026 0.000 2.462 596 A HA 0.526 4.846 4.320 0.000 0.000 0.243 596 A C 0.003 177.674 177.584 0.144 0.000 1.076 596 A CA 0.027 52.111 52.037 0.078 0.000 0.773 596 A CB 0.064 19.085 19.000 0.036 0.000 1.010 596 A HN 0.499 nan 8.150 nan 0.000 0.493 597 L N 2.668 123.935 121.223 0.073 0.000 2.344 597 L HA 0.450 4.790 4.340 0.000 0.000 0.272 597 L C -1.873 174.891 176.870 -0.175 0.000 1.035 597 L CA -1.954 52.875 54.840 -0.018 0.000 0.807 597 L CB 0.827 42.856 42.059 -0.049 0.000 1.237 597 L HN 0.507 nan 8.230 nan 0.000 0.442 598 P HA 0.095 nan 4.420 nan 0.000 0.272 598 P C -1.208 175.720 177.300 -0.620 0.000 1.230 598 P CA -0.426 62.446 63.100 -0.379 0.000 0.788 598 P CB 0.432 31.913 31.700 -0.365 0.000 0.949 599 D N 0.697 120.867 120.400 -0.383 0.000 2.316 599 D HA 0.134 4.774 4.640 0.000 0.000 0.245 599 D C -0.800 175.358 176.300 -0.237 0.000 1.171 599 D CA -0.100 53.712 54.000 -0.314 0.000 0.856 599 D CB -0.090 40.626 40.800 -0.140 0.000 1.090 599 D HN 0.096 nan 8.370 nan 0.000 0.476 600 Y N 1.310 121.604 120.300 -0.011 0.000 2.301 600 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 600 Y C 0.923 176.826 175.900 0.004 0.000 1.203 600 Y CA -1.431 56.668 58.100 -0.001 0.000 1.255 600 Y CB 0.764 39.259 38.460 0.058 0.000 1.232 600 Y HN 0.354 nan 8.280 nan 0.000 0.501 601 A N 1.065 123.970 122.820 0.141 0.000 2.388 601 A HA 0.413 4.733 4.320 0.000 0.000 0.257 601 A C 0.717 178.431 177.584 0.216 0.000 1.095 601 A CA 0.090 52.196 52.037 0.115 0.000 0.791 601 A CB -0.004 19.020 19.000 0.041 0.000 1.029 601 A HN 0.866 nan 8.150 nan 0.000 0.489 602 S N 0.695 116.503 115.700 0.180 0.000 2.539 602 S HA 0.198 4.668 4.470 0.000 0.000 0.221 602 S C 0.275 174.963 174.600 0.148 0.000 0.987 602 S CA -0.284 58.016 58.200 0.166 0.000 0.929 602 S CB 0.168 63.434 63.200 0.112 0.000 0.832 602 S HN 0.683 nan 8.310 nan 0.000 0.492 603 Q N 1.612 121.515 119.800 0.171 0.000 2.377 603 Q HA 0.574 4.914 4.340 0.000 0.000 0.271 603 Q C -3.043 173.063 176.000 0.176 0.000 1.077 603 Q CA -2.340 53.537 55.803 0.123 0.000 0.820 603 Q CB 1.076 29.865 28.738 0.086 0.000 1.347 603 Q HN 0.084 nan 8.270 nan 0.000 0.444 604 P HA 0.062 nan 4.420 nan 0.000 0.269 604 P C 0.120 177.503 177.300 0.137 0.000 1.217 604 P CA 0.112 63.227 63.100 0.025 0.000 0.783 604 P CB 0.448 32.115 31.700 -0.055 0.000 0.898 605 G N 0.000 108.908 108.800 0.180 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.194 45.100 0.157 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925