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 1zm3_1_F DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.286 176.600 -0.523 0.000 1.382 399 E CA 0.000 56.207 56.400 -0.322 0.000 0.976 399 E CB 0.000 29.602 29.700 -0.164 0.000 0.812 400 F N 1.268 121.175 119.950 -0.072 0.000 2.684 400 F HA 0.312 4.839 4.527 0.000 0.000 0.298 400 F C 1.521 177.319 175.800 -0.003 0.000 1.120 400 F CA -0.075 57.874 58.000 -0.085 0.000 1.332 400 F CB 0.739 39.623 39.000 -0.194 0.000 0.986 400 F HN 0.567 nan 8.300 nan 0.000 0.524 401 L N 0.108 121.416 121.223 0.143 0.000 2.629 401 L HA 0.353 4.694 4.340 0.000 0.000 0.230 401 L C 1.369 178.404 176.870 0.275 0.000 1.151 401 L CA 0.091 55.090 54.840 0.265 0.000 0.924 401 L CB -0.871 41.305 42.059 0.195 0.000 1.137 401 L HN 0.365 nan 8.230 nan 0.000 0.457 402 G N 1.511 110.388 108.800 0.129 0.000 2.697 402 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 402 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 402 G C -0.872 174.060 174.900 0.054 0.000 1.346 402 G CA -0.032 45.103 45.100 0.058 0.000 0.887 402 G HN 0.487 nan 8.290 nan 0.000 0.569 403 D N -1.278 119.136 120.400 0.024 0.000 2.457 403 D HA 0.689 5.329 4.640 0.000 0.000 0.240 403 D C 0.499 176.817 176.300 0.030 0.000 1.041 403 D CA 0.059 54.076 54.000 0.029 0.000 0.861 403 D CB 1.630 42.435 40.800 0.007 0.000 1.394 403 D HN 1.915 nan 8.370 nan 0.000 0.473 404 G N -0.026 108.801 108.800 0.044 0.000 2.828 404 G HA2 0.520 4.480 3.960 0.000 0.000 0.226 404 G HA3 0.520 4.480 3.960 0.000 0.000 0.226 404 G C 0.362 175.296 174.900 0.056 0.000 1.090 404 G CA 0.236 45.361 45.100 0.041 0.000 1.035 404 G HN 1.385 nan 8.290 nan 0.000 0.578 405 G N 0.154 108.986 108.800 0.053 0.000 2.854 405 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 405 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 405 G C -0.119 174.822 174.900 0.068 0.000 1.202 405 G CA 0.085 45.214 45.100 0.049 0.000 0.878 405 G HN 1.010 nan 8.290 nan 0.000 0.583 406 D N -0.365 120.064 120.400 0.049 0.000 2.973 406 D HA 0.179 4.819 4.640 0.000 0.000 0.214 406 D C 0.846 177.173 176.300 0.045 0.000 1.079 406 D CA 0.822 54.846 54.000 0.041 0.000 0.797 406 D CB 0.579 41.365 40.800 -0.023 0.000 1.168 406 D HN 0.483 nan 8.370 nan 0.000 0.515 407 V N 2.563 122.533 119.914 0.094 0.000 2.394 407 V HA 0.496 4.616 4.120 0.000 0.000 0.282 407 V C 0.254 176.262 176.094 -0.143 0.000 1.031 407 V CA -0.337 61.980 62.300 0.028 0.000 0.881 407 V CB 1.250 33.121 31.823 0.080 0.000 0.982 407 V HN 0.748 nan 8.190 nan 0.000 0.451 408 S N 4.225 119.742 115.700 -0.305 0.000 2.627 408 S HA 0.792 5.262 4.470 0.000 0.000 0.283 408 S C -1.165 173.086 174.600 -0.582 0.000 1.127 408 S CA -0.734 57.216 58.200 -0.417 0.000 0.863 408 S CB 1.733 64.819 63.200 -0.190 0.000 1.121 408 S HN 0.232 nan 8.310 nan 0.000 0.479 409 F N 1.625 121.612 119.950 0.061 0.000 2.385 409 F HA 0.695 5.222 4.527 0.000 0.000 0.360 409 F C 0.812 176.641 175.800 0.048 0.000 1.122 409 F CA -0.389 57.642 58.000 0.051 0.000 1.090 409 F CB 1.587 40.617 39.000 0.049 0.000 1.150 409 F HN 0.680 nan 8.300 nan 0.000 0.472 410 S N 1.643 117.456 115.700 0.189 0.000 2.536 410 S HA 0.272 4.742 4.470 0.000 0.000 0.298 410 S C 0.973 175.648 174.600 0.125 0.000 1.083 410 S CA -0.401 57.877 58.200 0.129 0.000 0.995 410 S CB 1.766 65.014 63.200 0.081 0.000 1.058 410 S HN 0.709 nan 8.310 nan 0.000 0.488 411 T N 2.437 117.050 114.554 0.098 0.000 2.803 411 T HA -0.056 4.294 4.350 0.000 0.000 0.269 411 T C 1.643 176.387 174.700 0.073 0.000 1.052 411 T CA 1.546 63.693 62.100 0.078 0.000 1.136 411 T CB -0.241 68.664 68.868 0.061 0.000 0.864 411 T HN 0.613 nan 8.240 nan 0.000 0.467 412 R N -0.091 120.452 120.500 0.072 0.000 2.323 412 R HA 0.291 4.631 4.340 0.000 0.000 0.198 412 R C 0.873 177.221 176.300 0.080 0.000 0.988 412 R CA 0.440 56.580 56.100 0.066 0.000 1.041 412 R CB 0.178 30.512 30.300 0.056 0.000 0.926 412 R HN 0.453 nan 8.270 nan 0.000 0.476 413 G N -0.927 107.933 108.800 0.100 0.000 2.465 413 G HA2 -0.164 3.796 3.960 0.000 0.000 0.681 413 G HA3 -0.164 3.796 3.960 0.000 0.000 0.681 413 G C -0.721 174.261 174.900 0.135 0.000 1.340 413 G CA -1.109 44.064 45.100 0.123 0.000 0.884 413 G HN -0.017 nan 8.290 nan 0.000 0.650 414 T N 3.223 117.881 114.554 0.173 0.000 2.853 414 T HA 0.324 4.674 4.350 0.000 0.000 0.298 414 T C 0.558 175.315 174.700 0.095 0.000 0.978 414 T CA 0.101 62.278 62.100 0.129 0.000 1.152 414 T CB 0.838 69.800 68.868 0.157 0.000 0.914 414 T HN 0.508 nan 8.240 nan 0.000 0.539 415 Q N 3.360 123.166 119.800 0.010 0.000 2.304 415 Q HA 0.116 4.456 4.340 0.000 0.000 0.260 415 Q C 0.375 176.424 176.000 0.082 0.000 0.965 415 Q CA -0.052 55.773 55.803 0.036 0.000 0.898 415 Q CB 0.385 29.119 28.738 -0.006 0.000 1.196 415 Q HN 0.631 nan 8.270 nan 0.000 0.402 416 N N 2.408 121.179 118.700 0.119 0.000 2.610 416 N HA -0.197 4.543 4.740 0.000 0.000 0.271 416 N C -1.401 174.294 175.510 0.309 0.000 1.146 416 N CA 0.713 53.855 53.050 0.153 0.000 0.711 416 N CB -0.593 37.964 38.487 0.118 0.000 0.883 416 N HN 0.728 nan 8.380 nan 0.000 0.548 417 W N 1.674 122.989 121.300 0.025 0.000 3.164 417 W HA 0.167 4.827 4.660 0.000 0.000 0.311 417 W C -0.710 175.838 176.519 0.049 0.000 1.080 417 W CA -0.217 57.153 57.345 0.042 0.000 1.231 417 W CB 0.695 30.190 29.460 0.058 0.000 1.060 417 W HN 0.217 nan 8.180 nan 0.000 0.358 418 T N -0.006 114.381 114.554 -0.279 0.000 2.948 418 T HA 0.389 4.740 4.350 0.000 0.000 0.285 418 T C 0.747 175.225 174.700 -0.369 0.000 1.019 418 T CA -0.545 61.426 62.100 -0.216 0.000 1.013 418 T CB 2.049 70.837 68.868 -0.132 0.000 1.117 418 T HN 0.098 nan 8.240 nan 0.000 0.533 419 V N 1.335 121.131 119.914 -0.197 0.000 2.392 419 V HA -0.129 3.991 4.120 0.000 0.000 0.249 419 V C 2.632 178.593 176.094 -0.221 0.000 1.059 419 V CA 2.083 64.273 62.300 -0.183 0.000 1.051 419 V CB -1.093 30.679 31.823 -0.085 0.000 0.658 419 V HN 0.866 nan 8.190 nan 0.000 0.455 420 E N 0.220 120.308 120.200 -0.187 0.000 2.031 420 E HA -0.228 4.122 4.350 0.000 0.000 0.193 420 E C 2.308 178.771 176.600 -0.228 0.000 0.994 420 E CA 1.444 57.748 56.400 -0.161 0.000 0.800 420 E CB -0.487 29.145 29.700 -0.113 0.000 0.752 420 E HN 0.481 nan 8.360 nan 0.000 0.447 421 R N 0.469 120.775 120.500 -0.323 0.000 2.159 421 R HA -0.106 4.234 4.340 0.000 0.000 0.237 421 R C 2.245 178.212 176.300 -0.556 0.000 1.131 421 R CA 0.840 56.697 56.100 -0.404 0.000 0.982 421 R CB -0.284 29.735 30.300 -0.469 0.000 0.868 421 R HN 0.249 nan 8.270 nan 0.000 0.453 422 L N 0.676 121.492 121.223 -0.679 0.000 1.988 422 L HA -0.193 4.147 4.340 0.000 0.000 0.207 422 L C 2.174 178.955 176.870 -0.148 0.000 1.071 422 L CA 1.540 56.095 54.840 -0.474 0.000 0.744 422 L CB -0.463 41.422 42.059 -0.290 0.000 0.893 422 L HN 0.345 nan 8.230 nan 0.000 0.433 423 L N -0.226 120.914 121.223 -0.138 0.000 2.064 423 L HA -0.354 3.986 4.340 0.000 0.000 0.216 423 L C 2.674 179.554 176.870 0.017 0.000 1.077 423 L CA 2.023 56.832 54.840 -0.052 0.000 0.766 423 L CB -0.747 41.271 42.059 -0.068 0.000 0.890 423 L HN 0.544 nan 8.230 nan 0.000 0.435 424 Q N 0.129 119.904 119.800 -0.041 0.000 1.967 424 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 424 Q C 2.324 178.337 176.000 0.023 0.000 0.985 424 Q CA 1.970 57.764 55.803 -0.016 0.000 0.839 424 Q CB -0.179 28.529 28.738 -0.050 0.000 0.906 424 Q HN 0.451 nan 8.270 nan 0.000 0.423 425 A N 0.200 123.035 122.820 0.026 0.000 1.948 425 A HA -0.289 4.031 4.320 0.000 0.000 0.220 425 A C 1.814 179.439 177.584 0.067 0.000 1.177 425 A CA 2.014 54.104 52.037 0.089 0.000 0.636 425 A CB -1.134 17.988 19.000 0.203 0.000 0.815 425 A HN 0.745 nan 8.150 nan 0.000 0.449 426 H N 0.525 119.586 119.070 -0.016 0.000 2.253 426 H HA -0.207 4.349 4.556 0.000 0.000 0.296 426 H C 2.320 177.626 175.328 -0.036 0.000 1.067 426 H CA 2.700 58.724 56.048 -0.041 0.000 1.245 426 H CB -0.293 29.484 29.762 0.025 0.000 1.364 426 H HN 0.545 nan 8.280 nan 0.000 0.494 427 R N 0.411 120.926 120.500 0.026 0.000 2.094 427 R HA -0.201 4.139 4.340 0.000 0.000 0.239 427 R C 2.210 178.489 176.300 -0.035 0.000 1.137 427 R CA 2.117 58.198 56.100 -0.031 0.000 0.943 427 R CB -0.647 29.680 30.300 0.044 0.000 0.850 427 R HN 0.526 nan 8.270 nan 0.000 0.433 428 Q N 0.440 120.242 119.800 0.003 0.000 2.308 428 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 428 Q C 2.190 178.235 176.000 0.074 0.000 0.985 428 Q CA 1.521 57.342 55.803 0.030 0.000 0.881 428 Q CB -0.099 28.657 28.738 0.030 0.000 0.917 428 Q HN 0.498 nan 8.270 nan 0.000 0.443 429 L N -0.127 121.084 121.223 -0.020 0.000 2.209 429 L HA -0.107 4.233 4.340 0.000 0.000 0.207 429 L C 1.979 178.851 176.870 0.003 0.000 1.094 429 L CA 0.733 55.528 54.840 -0.074 0.000 0.790 429 L CB 0.008 41.759 42.059 -0.513 0.000 0.932 429 L HN 0.214 nan 8.230 nan 0.000 0.447 430 E N -0.006 120.143 120.200 -0.085 0.000 2.072 430 E HA -0.203 4.147 4.350 0.000 0.000 0.190 430 E C 1.806 178.420 176.600 0.024 0.000 0.982 430 E CA 0.809 57.190 56.400 -0.031 0.000 0.803 430 E CB 0.006 29.652 29.700 -0.090 0.000 0.755 430 E HN 0.480 nan 8.360 nan 0.000 0.453 431 E N 0.574 120.789 120.200 0.026 0.000 2.273 431 E HA -0.177 4.173 4.350 0.000 0.000 0.198 431 E C 1.705 178.347 176.600 0.070 0.000 1.002 431 E CA 0.675 57.098 56.400 0.039 0.000 0.828 431 E CB 0.041 29.762 29.700 0.034 0.000 0.747 431 E HN 0.081 nan 8.360 nan 0.000 0.491 432 R N -0.706 119.877 120.500 0.139 0.000 2.334 432 R HA 0.093 4.433 4.340 0.000 0.000 0.216 432 R C 0.931 177.277 176.300 0.076 0.000 0.905 432 R CA 0.679 56.891 56.100 0.187 0.000 1.064 432 R CB 1.052 31.599 30.300 0.412 0.000 1.046 432 R HN 0.250 nan 8.270 nan 0.000 0.508 433 G N 0.984 109.800 108.800 0.028 0.000 2.140 433 G HA2 -0.274 3.686 3.960 0.000 0.000 0.211 433 G HA3 -0.274 3.686 3.960 0.000 0.000 0.211 433 G C -0.474 174.300 174.900 -0.210 0.000 1.013 433 G CA -0.265 44.776 45.100 -0.098 0.000 0.705 433 G HN 0.266 nan 8.290 nan 0.000 0.508 434 Y N -1.502 118.769 120.300 -0.048 0.000 2.496 434 Y HA 0.711 5.261 4.550 0.000 0.000 0.331 434 Y C 0.465 176.385 175.900 0.034 0.000 1.140 434 Y CA -0.670 57.407 58.100 -0.039 0.000 1.166 434 Y CB 2.329 40.707 38.460 -0.137 0.000 1.249 434 Y HN 0.356 nan 8.280 nan 0.000 0.479 435 V N 3.641 123.726 119.914 0.285 0.000 2.789 435 V HA 0.457 4.577 4.120 0.000 0.000 0.311 435 V C -1.446 174.826 176.094 0.297 0.000 1.073 435 V CA -1.079 61.366 62.300 0.243 0.000 0.921 435 V CB 1.569 33.415 31.823 0.038 0.000 1.009 435 V HN 0.595 nan 8.190 nan 0.000 0.426 436 F N 6.064 126.031 119.950 0.029 0.000 2.456 436 F HA 0.472 4.999 4.527 0.000 0.000 0.358 436 F C 0.802 176.443 175.800 -0.266 0.000 1.095 436 F CA 0.722 58.438 58.000 -0.474 0.000 1.216 436 F CB 1.614 40.359 39.000 -0.425 0.000 1.125 436 F HN 0.408 nan 8.300 nan 0.000 0.549 437 V N 2.494 121.886 119.914 -0.870 0.000 3.562 437 V HA 0.722 4.842 4.120 0.000 0.000 0.270 437 V C 0.644 176.303 176.094 -0.726 0.000 1.418 437 V CA 0.499 62.465 62.300 -0.557 0.000 1.033 437 V CB -0.217 31.503 31.823 -0.172 0.000 0.820 437 V HN 1.120 nan 8.190 nan 0.000 0.441 438 G N -1.138 106.853 108.800 -1.348 0.000 2.321 438 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 438 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 438 G C -2.275 172.258 174.900 -0.612 0.000 1.287 438 G CA -0.664 43.911 45.100 -0.875 0.000 0.846 438 G HN 0.020 nan 8.290 nan 0.000 0.508 439 Y N -0.418 119.871 120.300 -0.019 0.000 2.528 439 Y HA 0.764 5.314 4.550 0.000 0.000 0.335 439 Y C 0.136 176.121 175.900 0.142 0.000 1.093 439 Y CA -0.356 57.834 58.100 0.149 0.000 1.134 439 Y CB 2.434 41.009 38.460 0.192 0.000 1.253 439 Y HN 0.805 nan 8.280 nan 0.000 0.478 440 H N 0.058 119.253 119.070 0.209 0.000 3.017 440 H HA 0.590 5.146 4.556 0.000 0.000 0.340 440 H C -0.774 174.583 175.328 0.047 0.000 1.014 440 H CA -0.594 55.480 56.048 0.043 0.000 1.341 440 H CB 1.106 30.864 29.762 -0.006 0.000 1.739 440 H HN 0.835 nan 8.280 nan 0.000 0.506 441 G N 2.505 111.128 108.800 -0.294 0.000 2.400 441 G HA2 0.540 4.500 3.960 0.000 0.000 0.333 441 G HA3 0.540 4.500 3.960 0.000 0.000 0.333 441 G C -0.854 173.839 174.900 -0.344 0.000 1.143 441 G CA 0.002 44.983 45.100 -0.198 0.000 0.914 441 G HN 0.738 nan 8.290 nan 0.000 0.480 442 T N -0.606 113.842 114.554 -0.178 0.000 2.658 442 T HA 0.521 4.871 4.350 0.000 0.000 0.306 442 T C -1.443 173.255 174.700 -0.003 0.000 1.544 442 T CA -0.666 61.379 62.100 -0.091 0.000 0.991 442 T CB 0.211 68.986 68.868 -0.156 0.000 1.774 442 T HN 0.955 nan 8.240 nan 0.000 0.479 443 F N 2.048 121.967 119.950 -0.051 0.000 2.375 443 F HA 0.598 5.125 4.527 0.000 0.000 0.333 443 F C 1.675 177.448 175.800 -0.044 0.000 1.104 443 F CA -1.179 56.797 58.000 -0.041 0.000 1.149 443 F CB -0.147 38.846 39.000 -0.011 0.000 1.190 443 F HN 0.528 nan 8.300 nan 0.000 0.533 444 L N 0.182 121.496 121.223 0.152 0.000 2.058 444 L HA -0.296 4.044 4.340 0.000 0.000 0.226 444 L C 2.322 179.236 176.870 0.073 0.000 1.089 444 L CA 2.016 56.914 54.840 0.098 0.000 0.799 444 L CB -0.689 41.480 42.059 0.184 0.000 0.900 444 L HN 0.702 nan 8.230 nan 0.000 0.442 445 E N 0.016 120.343 120.200 0.211 0.000 2.049 445 E HA -0.219 4.131 4.350 0.000 0.000 0.198 445 E C 2.233 178.745 176.600 -0.146 0.000 1.007 445 E CA 1.644 58.128 56.400 0.140 0.000 0.809 445 E CB -0.453 29.482 29.700 0.391 0.000 0.749 445 E HN 0.508 nan 8.360 nan 0.000 0.450 446 A N 0.851 123.238 122.820 -0.722 0.000 1.877 446 A HA -0.119 4.201 4.320 0.000 0.000 0.216 446 A C 2.396 179.774 177.584 -0.344 0.000 1.186 446 A CA 2.151 53.779 52.037 -0.682 0.000 0.620 446 A CB -1.008 17.252 19.000 -1.234 0.000 0.822 446 A HN 0.290 nan 8.150 nan 0.000 0.443 447 A N -0.684 121.885 122.820 -0.418 0.000 1.986 447 A HA -0.255 4.065 4.320 0.000 0.000 0.220 447 A C 2.148 179.569 177.584 -0.272 0.000 1.171 447 A CA 2.326 54.038 52.037 -0.541 0.000 0.640 447 A CB -0.503 17.819 19.000 -1.130 0.000 0.811 447 A HN 0.660 nan 8.150 nan 0.000 0.451 448 Q N -0.272 119.574 119.800 0.077 0.000 2.049 448 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 448 Q C 2.227 178.424 176.000 0.329 0.000 0.971 448 Q CA 2.210 58.300 55.803 0.479 0.000 0.833 448 Q CB -0.629 28.337 28.738 0.381 0.000 0.896 448 Q HN 0.478 nan 8.270 nan 0.000 0.434 449 S N -0.511 115.272 115.700 0.139 0.000 2.374 449 S HA -0.171 4.299 4.470 0.000 0.000 0.227 449 S C 1.790 176.447 174.600 0.094 0.000 1.037 449 S CA 1.519 59.780 58.200 0.102 0.000 1.024 449 S CB -0.440 62.778 63.200 0.030 0.000 0.861 449 S HN 0.477 nan 8.310 nan 0.000 0.456 450 I N 0.634 121.230 120.570 0.042 0.000 2.087 450 I HA -0.127 4.043 4.170 0.000 0.000 0.231 450 I C 2.241 178.352 176.117 -0.010 0.000 1.058 450 I CA 1.196 62.496 61.300 0.000 0.000 1.328 450 I CB -0.746 37.242 38.000 -0.020 0.000 1.079 450 I HN 0.131 nan 8.210 nan 0.000 0.397 451 V N 0.399 120.298 119.914 -0.025 0.000 2.636 451 V HA -0.252 3.868 4.120 0.000 0.000 0.258 451 V C 0.216 176.034 176.094 -0.460 0.000 1.092 451 V CA 1.618 63.787 62.300 -0.218 0.000 1.110 451 V CB -0.873 30.818 31.823 -0.220 0.000 0.685 451 V HN 0.239 nan 8.190 nan 0.000 0.481 452 F N -0.674 119.320 119.950 0.073 0.000 2.691 452 F HA 0.668 5.195 4.527 0.000 0.000 0.371 452 F C 0.758 176.581 175.800 0.037 0.000 1.159 452 F CA 0.291 58.324 58.000 0.055 0.000 1.174 452 F CB 1.369 40.401 39.000 0.054 0.000 1.419 452 F HN -0.061 nan 8.300 nan 0.000 0.514 453 G N 0.350 109.227 108.800 0.127 0.000 2.318 453 G HA2 0.231 4.191 3.960 0.000 0.000 0.172 453 G HA3 0.231 4.191 3.960 0.000 0.000 0.172 453 G C 0.509 175.428 174.900 0.032 0.000 1.002 453 G CA -0.010 45.142 45.100 0.086 0.000 0.697 453 G HN 1.299 nan 8.290 nan 0.000 0.483 454 G N -0.860 107.942 108.800 0.004 0.000 2.992 454 G HA2 0.117 4.077 3.960 0.000 0.000 0.340 454 G HA3 0.117 4.077 3.960 0.000 0.000 0.340 454 G C 0.347 175.206 174.900 -0.067 0.000 1.539 454 G CA -0.026 45.044 45.100 -0.049 0.000 0.997 454 G HN 1.457 nan 8.290 nan 0.000 0.561 455 V N 1.863 121.686 119.914 -0.152 0.000 2.694 455 V HA 0.333 4.453 4.120 0.000 0.000 0.306 455 V C 1.100 177.142 176.094 -0.086 0.000 1.054 455 V CA 0.937 63.116 62.300 -0.201 0.000 1.161 455 V CB 0.439 31.909 31.823 -0.589 0.000 0.916 455 V HN 0.836 nan 8.190 nan 0.000 0.490 456 R N 2.700 123.180 120.500 -0.033 0.000 2.566 456 R HA 0.642 4.982 4.340 0.000 0.000 0.271 456 R C -0.601 175.543 176.300 -0.260 0.000 1.071 456 R CA -0.584 55.470 56.100 -0.077 0.000 0.915 456 R CB 1.991 32.248 30.300 -0.071 0.000 1.228 456 R HN 0.793 nan 8.270 nan 0.000 0.449 457 A N 2.306 124.821 122.820 -0.507 0.000 2.313 457 A HA 0.557 4.877 4.320 0.000 0.000 0.261 457 A C -0.227 177.031 177.584 -0.544 0.000 1.090 457 A CA -0.195 51.166 52.037 -1.128 0.000 0.807 457 A CB 0.497 18.663 19.000 -1.390 0.000 1.055 457 A HN 0.730 nan 8.150 nan 0.000 0.492 458 R N 0.503 120.727 120.500 -0.461 0.000 2.912 458 R HA 0.334 4.674 4.340 0.000 0.000 0.278 458 R C -0.669 175.530 176.300 -0.169 0.000 1.533 458 R CA -0.028 55.934 56.100 -0.231 0.000 1.061 458 R CB 1.185 31.401 30.300 -0.140 0.000 1.313 458 R HN 0.886 nan 8.270 nan 0.000 0.443 459 S N 1.545 117.158 115.700 -0.145 0.000 3.711 459 S HA -0.144 4.326 4.470 0.000 0.000 0.374 459 S C 0.395 174.948 174.600 -0.079 0.000 0.969 459 S CA 0.698 58.845 58.200 -0.088 0.000 1.198 459 S CB -0.842 62.326 63.200 -0.053 0.000 0.903 459 S HN 0.537 nan 8.310 nan 0.000 0.493 460 Q N 1.368 121.099 119.800 -0.116 0.000 2.492 460 Q HA 0.153 4.493 4.340 0.000 0.000 0.238 460 Q C 0.431 176.437 176.000 0.010 0.000 1.045 460 Q CA -0.133 55.643 55.803 -0.044 0.000 0.934 460 Q CB 0.300 29.013 28.738 -0.043 0.000 1.276 460 Q HN 0.518 nan 8.270 nan 0.000 0.521 461 D N 1.513 121.947 120.400 0.055 0.000 2.344 461 D HA 0.022 4.662 4.640 0.000 0.000 0.253 461 D C 0.938 177.272 176.300 0.057 0.000 1.255 461 D CA 0.053 54.084 54.000 0.052 0.000 0.894 461 D CB 0.340 41.181 40.800 0.068 0.000 1.067 461 D HN 0.433 nan 8.370 nan 0.000 0.492 462 L N 2.738 123.981 121.223 0.034 0.000 2.187 462 L HA -0.155 4.185 4.340 0.000 0.000 0.213 462 L C 1.455 178.344 176.870 0.031 0.000 1.100 462 L CA 0.855 55.714 54.840 0.031 0.000 0.765 462 L CB -0.177 41.890 42.059 0.012 0.000 0.904 462 L HN 0.364 nan 8.230 nan 0.000 0.437 463 D N 0.651 121.069 120.400 0.030 0.000 2.317 463 D HA 0.025 4.665 4.640 0.000 0.000 0.211 463 D C 1.112 177.433 176.300 0.035 0.000 0.966 463 D CA 0.532 54.546 54.000 0.024 0.000 0.876 463 D CB 0.170 40.983 40.800 0.022 0.000 0.927 463 D HN 0.230 nan 8.370 nan 0.000 0.519 464 A N 1.709 124.567 122.820 0.065 0.000 2.475 464 A HA 0.191 4.511 4.320 0.000 0.000 0.293 464 A C 1.535 179.166 177.584 0.078 0.000 1.252 464 A CA -0.284 51.812 52.037 0.099 0.000 0.920 464 A CB -0.731 18.357 19.000 0.147 0.000 1.125 464 A HN 0.300 nan 8.150 nan 0.000 0.528 465 I N -1.490 119.075 120.570 -0.010 0.000 2.756 465 I HA -0.050 4.120 4.170 0.000 0.000 0.262 465 I C 0.871 176.845 176.117 -0.238 0.000 1.225 465 I CA 0.708 61.904 61.300 -0.173 0.000 1.472 465 I CB -0.018 37.774 38.000 -0.346 0.000 1.094 465 I HN 0.685 nan 8.210 nan 0.000 0.454 466 W N 2.966 124.317 121.300 0.085 0.000 3.223 466 W HA 0.294 4.954 4.660 0.000 0.000 0.389 466 W C 0.998 177.609 176.519 0.153 0.000 1.118 466 W CA -0.927 56.477 57.345 0.097 0.000 1.902 466 W CB 0.138 29.683 29.460 0.141 0.000 1.094 466 W HN 0.038 nan 8.180 nan 0.000 0.666 467 R N 1.334 122.029 120.500 0.326 0.000 2.570 467 R HA 0.508 4.848 4.340 0.000 0.000 0.277 467 R C 0.314 176.711 176.300 0.162 0.000 1.039 467 R CA 1.150 57.484 56.100 0.390 0.000 1.065 467 R CB 0.380 30.933 30.300 0.422 0.000 0.964 467 R HN 0.103 nan 8.270 nan 0.000 0.428 468 G N 2.214 110.985 108.800 -0.047 0.000 2.324 468 G HA2 0.142 4.103 3.960 0.000 0.000 0.293 468 G HA3 0.142 4.103 3.960 0.000 0.000 0.293 468 G C -2.015 172.270 174.900 -1.025 0.000 1.297 468 G CA -0.877 43.571 45.100 -1.088 0.000 0.853 468 G HN 0.495 nan 8.290 nan 0.000 0.535 469 F N 1.721 120.906 119.950 -1.274 0.000 2.375 469 F HA 0.688 5.215 4.527 0.000 0.000 0.362 469 F C -0.437 175.152 175.800 -0.351 0.000 1.129 469 F CA -1.048 56.530 58.000 -0.704 0.000 1.154 469 F CB 0.279 38.898 39.000 -0.635 0.000 1.205 469 F HN 0.346 nan 8.300 nan 0.000 0.513 470 Y N 7.025 127.033 120.300 -0.487 0.000 2.319 470 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 470 Y C 0.561 176.251 175.900 -0.350 0.000 1.133 470 Y CA -0.498 57.390 58.100 -0.354 0.000 1.265 470 Y CB 0.612 38.880 38.460 -0.320 0.000 1.218 470 Y HN 0.513 nan 8.280 nan 0.000 0.508 471 I N -0.452 120.067 120.570 -0.086 0.000 3.458 471 I HA 1.045 5.215 4.170 0.000 0.000 0.316 471 I C -1.427 174.708 176.117 0.029 0.000 1.202 471 I CA -1.600 59.697 61.300 -0.005 0.000 0.929 471 I CB 2.296 40.309 38.000 0.022 0.000 1.340 471 I HN 0.492 nan 8.210 nan 0.000 0.481 472 A N 0.282 123.154 122.820 0.086 0.000 2.540 472 A HA 0.652 4.972 4.320 0.000 0.000 0.297 472 A C 0.258 177.949 177.584 0.178 0.000 1.056 472 A CA -0.074 52.035 52.037 0.119 0.000 0.700 472 A CB 1.193 20.275 19.000 0.137 0.000 1.280 472 A HN 1.148 nan 8.150 nan 0.000 0.398 473 G N 0.174 109.061 108.800 0.146 0.000 2.443 473 G HA2 -0.004 3.956 3.960 0.000 0.000 0.219 473 G HA3 -0.004 3.956 3.960 0.000 0.000 0.219 473 G C 0.310 175.414 174.900 0.340 0.000 1.131 473 G CA 1.195 46.404 45.100 0.182 0.000 0.775 473 G HN 0.719 nan 8.290 nan 0.000 0.547 474 D N 0.496 121.039 120.400 0.239 0.000 2.380 474 D HA 0.211 4.851 4.640 0.000 0.000 0.230 474 D C -0.796 175.565 176.300 0.101 0.000 1.154 474 D CA -2.520 51.584 54.000 0.173 0.000 0.859 474 D CB 1.841 42.700 40.800 0.100 0.000 1.045 474 D HN 0.034 nan 8.370 nan 0.000 0.495 475 P HA -0.265 nan 4.420 nan 0.000 0.217 475 P C 1.107 178.354 177.300 -0.089 0.000 1.151 475 P CA 1.335 64.186 63.100 -0.414 0.000 0.849 475 P CB 0.275 31.485 31.700 -0.817 0.000 0.787 476 A N 0.396 123.178 122.820 -0.064 0.000 1.859 476 A HA -0.212 4.108 4.320 0.000 0.000 0.217 476 A C 2.321 179.941 177.584 0.059 0.000 1.198 476 A CA 2.125 54.141 52.037 -0.036 0.000 0.629 476 A CB -1.766 17.197 19.000 -0.062 0.000 0.830 476 A HN 0.224 nan 8.150 nan 0.000 0.446 477 L N -0.363 120.904 121.223 0.074 0.000 2.081 477 L HA -0.129 4.211 4.340 0.000 0.000 0.212 477 L C 2.596 179.596 176.870 0.217 0.000 1.080 477 L CA 2.351 57.266 54.840 0.125 0.000 0.754 477 L CB -0.774 41.363 42.059 0.131 0.000 0.893 477 L HN 0.377 nan 8.230 nan 0.000 0.433 478 A N -1.931 121.007 122.820 0.197 0.000 1.930 478 A HA -0.222 4.098 4.320 0.000 0.000 0.215 478 A C 2.240 179.956 177.584 0.221 0.000 1.176 478 A CA 1.098 53.272 52.037 0.228 0.000 0.632 478 A CB -1.098 18.008 19.000 0.176 0.000 0.819 478 A HN 0.577 nan 8.150 nan 0.000 0.445 479 Y N 1.263 121.575 120.300 0.020 0.000 2.365 479 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 479 Y C 2.231 178.110 175.900 -0.035 0.000 1.162 479 Y CA 1.132 59.222 58.100 -0.017 0.000 1.260 479 Y CB -0.425 38.004 38.460 -0.051 0.000 0.976 479 Y HN 0.259 nan 8.280 nan 0.000 0.548 480 G N -1.923 106.937 108.800 0.100 0.000 2.484 480 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 480 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 480 G C 0.848 175.565 174.900 -0.305 0.000 1.130 480 G CA 0.584 45.602 45.100 -0.137 0.000 0.784 480 G HN 0.536 nan 8.290 nan 0.000 0.543 481 Y N 0.322 120.572 120.300 -0.083 0.000 2.457 481 Y HA 0.481 5.031 4.550 0.000 0.000 0.263 481 Y C 1.916 177.734 175.900 -0.137 0.000 1.164 481 Y CA -0.381 57.651 58.100 -0.113 0.000 1.274 481 Y CB 0.440 38.806 38.460 -0.155 0.000 1.097 481 Y HN 0.161 nan 8.280 nan 0.000 0.523 482 A N 1.900 124.676 122.820 -0.072 0.000 3.063 482 A HA 0.397 4.717 4.320 0.000 0.000 0.263 482 A C 0.080 177.590 177.584 -0.124 0.000 1.736 482 A CA -0.029 51.920 52.037 -0.146 0.000 1.408 482 A CB -1.193 17.615 19.000 -0.320 0.000 1.108 482 A HN 0.557 nan 8.150 nan 0.000 0.621 483 Q N -0.630 119.157 119.800 -0.022 0.000 2.776 483 Q HA 0.283 4.623 4.340 0.000 0.000 0.289 483 Q C -1.859 174.157 176.000 0.027 0.000 0.912 483 Q CA -1.156 54.641 55.803 -0.011 0.000 0.789 483 Q CB 0.427 29.133 28.738 -0.053 0.000 1.498 483 Q HN 0.189 nan 8.270 nan 0.000 0.408 484 D N 0.853 121.248 120.400 -0.008 0.000 2.400 484 D HA 0.009 4.649 4.640 0.000 0.000 0.238 484 D C -0.195 176.055 176.300 -0.083 0.000 1.157 484 D CA 0.387 54.335 54.000 -0.087 0.000 0.889 484 D CB 0.845 41.589 40.800 -0.094 0.000 1.199 484 D HN 0.514 nan 8.370 nan 0.000 0.436 485 Q N 0.162 119.886 119.800 -0.126 0.000 2.165 485 Q HA 0.134 4.474 4.340 0.000 0.000 0.245 485 Q C -0.664 175.287 176.000 -0.082 0.000 0.841 485 Q CA -0.162 55.594 55.803 -0.078 0.000 1.078 485 Q CB 0.415 29.128 28.738 -0.042 0.000 1.169 485 Q HN 0.499 nan 8.270 nan 0.000 0.475 486 E N -1.142 119.001 120.200 -0.094 0.000 2.584 486 E HA 0.221 4.571 4.350 0.000 0.000 0.295 486 E C -3.036 173.519 176.600 -0.076 0.000 1.109 486 E CA -1.679 54.675 56.400 -0.076 0.000 0.900 486 E CB 0.556 30.209 29.700 -0.077 0.000 1.195 486 E HN -0.179 nan 8.360 nan 0.000 0.433 487 P HA -0.017 nan 4.420 nan 0.000 0.269 487 P C -0.755 176.518 177.300 -0.044 0.000 1.217 487 P CA 0.307 63.381 63.100 -0.043 0.000 0.783 487 P CB 0.659 32.340 31.700 -0.031 0.000 0.898 488 D N -0.123 120.257 120.400 -0.034 0.000 2.567 488 D HA 0.338 4.978 4.640 0.000 0.000 0.275 488 D C 1.355 177.643 176.300 -0.020 0.000 1.195 488 D CA -0.586 53.396 54.000 -0.029 0.000 1.087 488 D CB -0.474 40.313 40.800 -0.022 0.000 1.165 488 D HN 0.256 nan 8.370 nan 0.000 0.609 489 A N -0.971 121.840 122.820 -0.014 0.000 2.076 489 A HA -0.151 4.169 4.320 0.000 0.000 0.220 489 A C 1.570 179.149 177.584 -0.008 0.000 1.160 489 A CA 1.113 53.144 52.037 -0.010 0.000 0.653 489 A CB -0.625 18.372 19.000 -0.006 0.000 0.801 489 A HN 0.459 nan 8.150 nan 0.000 0.455 490 R N -1.562 118.934 120.500 -0.007 0.000 2.767 490 R HA 0.308 4.648 4.340 0.000 0.000 0.377 490 R C 1.009 177.305 176.300 -0.007 0.000 1.151 490 R CA 0.316 56.412 56.100 -0.005 0.000 1.046 490 R CB -0.084 30.215 30.300 -0.002 0.000 1.404 490 R HN 0.540 nan 8.270 nan 0.000 0.580 491 G N 1.830 110.624 108.800 -0.011 0.000 2.200 491 G HA2 -0.391 3.569 3.960 0.000 0.000 0.268 491 G HA3 -0.391 3.569 3.960 0.000 0.000 0.268 491 G C 0.266 175.158 174.900 -0.013 0.000 0.986 491 G CA 0.419 45.511 45.100 -0.013 0.000 0.677 491 G HN 0.359 nan 8.290 nan 0.000 0.532 492 R N -0.478 120.015 120.500 -0.012 0.000 2.694 492 R HA 0.561 4.901 4.340 0.000 0.000 0.268 492 R C 0.182 176.470 176.300 -0.018 0.000 1.061 492 R CA 0.001 56.095 56.100 -0.011 0.000 1.133 492 R CB 0.597 30.894 30.300 -0.005 0.000 1.020 492 R HN 0.156 nan 8.270 nan 0.000 0.475 493 I N 3.202 123.762 120.570 -0.016 0.000 2.576 493 I HA 0.168 4.338 4.170 0.000 0.000 0.279 493 I C -0.427 175.683 176.117 -0.011 0.000 1.114 493 I CA -0.496 60.791 61.300 -0.022 0.000 1.076 493 I CB 1.286 39.270 38.000 -0.026 0.000 1.212 493 I HN 0.629 nan 8.210 nan 0.000 0.472 494 R N 3.609 124.106 120.500 -0.004 0.000 2.528 494 R HA 0.442 4.782 4.340 0.000 0.000 0.271 494 R C 0.295 176.599 176.300 0.007 0.000 1.056 494 R CA -0.804 55.302 56.100 0.010 0.000 1.117 494 R CB 0.615 30.932 30.300 0.028 0.000 1.085 494 R HN 0.482 nan 8.270 nan 0.000 0.530 495 N N 0.030 118.734 118.700 0.006 0.000 2.444 495 N HA 0.159 4.899 4.740 0.000 0.000 0.255 495 N C 0.037 175.546 175.510 -0.002 0.000 1.255 495 N CA -0.308 52.729 53.050 -0.021 0.000 0.933 495 N CB 0.590 39.061 38.487 -0.027 0.000 1.143 495 N HN 0.689 nan 8.380 nan 0.000 0.453 496 G N -1.245 107.530 108.800 -0.040 0.000 3.019 496 G HA2 0.699 4.659 3.960 0.000 0.000 0.152 496 G HA3 0.699 4.659 3.960 0.000 0.000 0.152 496 G C -1.312 173.555 174.900 -0.054 0.000 1.320 496 G CA -0.258 44.833 45.100 -0.015 0.000 1.013 496 G HN 0.861 nan 8.290 nan 0.000 0.593 497 A N -1.177 121.580 122.820 -0.105 0.000 2.475 497 A HA 0.697 5.017 4.320 0.000 0.000 0.301 497 A C -1.223 176.298 177.584 -0.105 0.000 1.059 497 A CA -0.517 51.456 52.037 -0.107 0.000 0.710 497 A CB 1.496 20.367 19.000 -0.215 0.000 1.288 497 A HN 0.561 nan 8.150 nan 0.000 0.408 498 L N 2.379 123.594 121.223 -0.013 0.000 2.257 498 L HA 0.379 4.719 4.340 0.000 0.000 0.290 498 L C -1.288 175.675 176.870 0.154 0.000 1.044 498 L CA -0.708 54.176 54.840 0.074 0.000 0.810 498 L CB 0.983 43.114 42.059 0.121 0.000 1.193 498 L HN 0.588 nan 8.230 nan 0.000 0.425 499 L N 5.070 126.404 121.223 0.186 0.000 2.322 499 L HA 0.452 4.792 4.340 0.000 0.000 0.279 499 L C 0.168 177.234 176.870 0.327 0.000 1.036 499 L CA -0.190 54.776 54.840 0.210 0.000 0.807 499 L CB 1.563 43.716 42.059 0.157 0.000 1.226 499 L HN 0.446 nan 8.230 nan 0.000 0.433 500 R N 1.730 122.402 120.500 0.286 0.000 2.229 500 R HA 0.596 4.936 4.340 0.000 0.000 0.328 500 R C -1.147 175.271 176.300 0.196 0.000 1.009 500 R CA -0.640 55.627 56.100 0.279 0.000 0.864 500 R CB 1.427 31.942 30.300 0.359 0.000 1.085 500 R HN 0.311 nan 8.270 nan 0.000 0.453 501 V N 4.886 124.795 119.914 -0.009 0.000 2.398 501 V HA 0.356 4.476 4.120 0.000 0.000 0.286 501 V C -0.820 175.143 176.094 -0.218 0.000 1.026 501 V CA -0.651 61.624 62.300 -0.042 0.000 0.868 501 V CB 0.813 32.629 31.823 -0.012 0.000 0.982 501 V HN 0.596 nan 8.190 nan 0.000 0.443 502 Y N 3.187 123.484 120.300 -0.004 0.000 2.524 502 Y HA 0.770 5.320 4.550 0.000 0.000 0.344 502 Y C 0.154 176.080 175.900 0.043 0.000 1.012 502 Y CA -0.922 57.189 58.100 0.018 0.000 1.068 502 Y CB 2.285 40.732 38.460 -0.022 0.000 1.249 502 Y HN 0.545 nan 8.280 nan 0.000 0.468 503 V N -0.950 119.138 119.914 0.291 0.000 3.141 503 V HA 0.772 4.892 4.120 0.000 0.000 0.312 503 V C -3.142 173.119 176.094 0.278 0.000 1.157 503 V CA -3.500 58.962 62.300 0.270 0.000 1.041 503 V CB 2.185 34.142 31.823 0.224 0.000 1.071 503 V HN 0.464 nan 8.190 nan 0.000 0.441 504 P HA 0.345 nan 4.420 nan 0.000 0.276 504 P C 0.482 177.680 177.300 -0.171 0.000 1.243 504 P CA -0.139 62.747 63.100 -0.357 0.000 0.768 504 P CB 0.669 32.210 31.700 -0.265 0.000 0.856 505 R N 2.924 123.295 120.500 -0.216 0.000 2.154 505 R HA -0.180 4.160 4.340 0.000 0.000 0.248 505 R C 1.680 177.928 176.300 -0.087 0.000 1.155 505 R CA 2.208 58.236 56.100 -0.120 0.000 0.979 505 R CB -0.513 29.721 30.300 -0.111 0.000 0.869 505 R HN 0.562 nan 8.270 nan 0.000 0.452 506 S N -0.469 115.171 115.700 -0.100 0.000 2.641 506 S HA -0.077 4.393 4.470 0.000 0.000 0.239 506 S C 1.357 175.955 174.600 -0.003 0.000 0.972 506 S CA 1.078 59.246 58.200 -0.053 0.000 0.954 506 S CB -0.048 63.114 63.200 -0.063 0.000 0.767 506 S HN 0.418 nan 8.310 nan 0.000 0.539 507 S N -0.042 115.679 115.700 0.034 0.000 2.559 507 S HA 0.336 4.806 4.470 0.000 0.000 0.226 507 S C 1.396 176.137 174.600 0.235 0.000 1.000 507 S CA -0.381 57.898 58.200 0.131 0.000 0.948 507 S CB -0.556 62.758 63.200 0.190 0.000 0.870 507 S HN 0.449 nan 8.310 nan 0.000 0.497 508 L N 1.420 122.696 121.223 0.087 0.000 2.051 508 L HA -0.053 4.287 4.340 0.000 0.000 0.214 508 L C -0.751 176.193 176.870 0.123 0.000 1.076 508 L CA 1.588 56.449 54.840 0.035 0.000 0.758 508 L CB -1.774 40.233 42.059 -0.087 0.000 0.890 508 L HN 0.271 nan 8.230 nan 0.000 0.433 509 P HA -0.184 nan 4.420 nan 0.000 0.218 509 P C 1.269 178.516 177.300 -0.088 0.000 1.146 509 P CA 1.760 64.850 63.100 -0.016 0.000 0.820 509 P CB -0.154 31.558 31.700 0.021 0.000 0.778 510 G N -2.854 105.967 108.800 0.036 0.000 2.985 510 G HA2 0.007 3.967 3.960 0.000 0.000 0.209 510 G HA3 0.007 3.967 3.960 0.000 0.000 0.209 510 G C -0.012 174.810 174.900 -0.131 0.000 1.165 510 G CA -0.183 44.955 45.100 0.063 0.000 0.776 510 G HN 0.130 nan 8.290 nan 0.000 0.541 511 F N 0.894 120.617 119.950 -0.378 0.000 2.445 511 F HA 0.550 5.077 4.527 0.000 0.000 0.359 511 F C 0.026 175.455 175.800 -0.617 0.000 1.101 511 F CA -0.764 56.971 58.000 -0.441 0.000 1.177 511 F CB 0.616 39.330 39.000 -0.475 0.000 1.110 511 F HN -0.006 nan 8.300 nan 0.000 0.522 512 Y N 1.650 121.870 120.300 -0.133 0.000 2.693 512 Y HA 0.788 5.338 4.550 0.000 0.000 0.331 512 Y C -0.434 175.454 175.900 -0.021 0.000 1.092 512 Y CA -1.574 56.508 58.100 -0.030 0.000 1.131 512 Y CB 1.773 40.202 38.460 -0.051 0.000 1.318 512 Y HN 0.436 nan 8.280 nan 0.000 0.510 513 R N -0.682 119.952 120.500 0.223 0.000 2.643 513 R HA 0.770 5.110 4.340 0.000 0.000 0.269 513 R C -1.622 174.753 176.300 0.125 0.000 1.037 513 R CA -0.827 55.372 56.100 0.164 0.000 0.894 513 R CB 2.068 32.500 30.300 0.220 0.000 1.238 513 R HN 0.662 nan 8.270 nan 0.000 0.459 514 T N -0.683 113.926 114.554 0.091 0.000 2.864 514 T HA 0.359 4.709 4.350 0.000 0.000 0.299 514 T C -0.093 174.639 174.700 0.054 0.000 1.166 514 T CA -0.625 61.515 62.100 0.066 0.000 1.007 514 T CB 2.047 70.948 68.868 0.055 0.000 1.219 514 T HN 0.556 nan 8.240 nan 0.000 0.506 515 S N 1.070 116.795 115.700 0.042 0.000 2.524 515 S HA 0.348 4.818 4.470 0.000 0.000 0.215 515 S C 0.726 175.340 174.600 0.023 0.000 0.986 515 S CA -0.335 57.885 58.200 0.033 0.000 0.911 515 S CB -0.283 62.935 63.200 0.030 0.000 0.805 515 S HN 0.520 nan 8.310 nan 0.000 0.501 516 L N 2.440 123.677 121.223 0.024 0.000 2.464 516 L HA 0.209 4.549 4.340 0.000 0.000 0.264 516 L C 1.295 178.163 176.870 -0.004 0.000 1.199 516 L CA -0.433 54.416 54.840 0.016 0.000 0.818 516 L CB 0.138 42.215 42.059 0.029 0.000 1.102 516 L HN 0.179 nan 8.230 nan 0.000 0.473 517 T N -1.492 113.050 114.554 -0.020 0.000 2.788 517 T HA 0.248 4.598 4.350 0.000 0.000 0.280 517 T C 0.991 175.624 174.700 -0.112 0.000 0.984 517 T CA -0.823 61.243 62.100 -0.056 0.000 0.972 517 T CB 1.051 69.887 68.868 -0.054 0.000 1.039 517 T HN 0.289 nan 8.240 nan 0.000 0.530 518 L N 0.618 121.709 121.223 -0.220 0.000 2.208 518 L HA 0.362 4.702 4.340 0.000 0.000 0.196 518 L C 2.271 178.684 176.870 -0.761 0.000 1.130 518 L CA 1.136 55.676 54.840 -0.501 0.000 0.791 518 L CB -1.905 39.807 42.059 -0.579 0.000 0.969 518 L HN 0.939 nan 8.230 nan 0.000 0.468 519 A N 0.934 123.341 122.820 -0.688 0.000 3.052 519 A HA 0.420 4.740 4.320 0.000 0.000 0.285 519 A C 0.257 177.736 177.584 -0.175 0.000 1.928 519 A CA 0.852 52.534 52.037 -0.591 0.000 1.453 519 A CB -1.435 17.360 19.000 -0.341 0.000 0.970 519 A HN 0.449 nan 8.150 nan 0.000 0.603 520 A N 3.021 125.852 122.820 0.019 0.000 2.582 520 A HA 0.686 5.006 4.320 0.000 0.000 0.297 520 A C -2.137 175.604 177.584 0.261 0.000 1.059 520 A CA -0.813 51.305 52.037 0.136 0.000 0.705 520 A CB 0.732 19.761 19.000 0.048 0.000 1.279 520 A HN 0.212 nan 8.150 nan 0.000 0.404 521 P HA -0.214 nan 4.420 nan 0.000 0.218 521 P C 1.007 178.382 177.300 0.125 0.000 1.146 521 P CA 1.782 64.974 63.100 0.153 0.000 0.813 521 P CB 0.134 31.889 31.700 0.092 0.000 0.778 522 E N 0.650 120.914 120.200 0.107 0.000 2.110 522 E HA -0.140 4.210 4.350 0.000 0.000 0.193 522 E C 2.005 178.663 176.600 0.096 0.000 0.988 522 E CA 1.596 58.043 56.400 0.078 0.000 0.804 522 E CB -1.255 28.478 29.700 0.055 0.000 0.745 522 E HN 0.255 nan 8.360 nan 0.000 0.458 523 A N 1.692 124.604 122.820 0.153 0.000 1.975 523 A HA 0.328 4.648 4.320 0.000 0.000 0.215 523 A C 2.476 180.207 177.584 0.245 0.000 1.170 523 A CA 1.266 53.413 52.037 0.182 0.000 0.656 523 A CB -0.444 18.663 19.000 0.179 0.000 0.821 523 A HN 0.301 nan 8.150 nan 0.000 0.449 524 A N 0.171 123.172 122.820 0.302 0.000 1.881 524 A HA -0.088 4.232 4.320 0.000 0.000 0.219 524 A C 2.453 180.024 177.584 -0.021 0.000 1.215 524 A CA 2.428 54.517 52.037 0.086 0.000 0.648 524 A CB -1.614 17.391 19.000 0.008 0.000 0.832 524 A HN 0.823 nan 8.150 nan 0.000 0.455 525 G N -0.854 107.946 108.800 -0.000 0.000 2.446 525 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 525 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 525 G C 1.462 176.342 174.900 -0.034 0.000 1.168 525 G CA 1.550 46.632 45.100 -0.029 0.000 0.771 525 G HN 0.596 nan 8.290 nan 0.000 0.551 526 E N 0.408 120.608 120.200 0.000 0.000 2.058 526 E HA -0.107 4.243 4.350 0.000 0.000 0.194 526 E C 2.653 179.231 176.600 -0.037 0.000 0.997 526 E CA 1.186 57.582 56.400 -0.007 0.000 0.801 526 E CB -0.590 29.124 29.700 0.023 0.000 0.746 526 E HN 0.200 nan 8.360 nan 0.000 0.450 527 V N 1.189 121.097 119.914 -0.010 0.000 2.332 527 V HA -0.259 3.862 4.120 0.000 0.000 0.248 527 V C 2.137 178.119 176.094 -0.188 0.000 1.055 527 V CA 2.322 64.587 62.300 -0.059 0.000 1.038 527 V CB -0.604 31.240 31.823 0.036 0.000 0.651 527 V HN 0.337 nan 8.190 nan 0.000 0.450 528 E N -0.331 119.758 120.200 -0.184 0.000 2.204 528 E HA -0.224 4.126 4.350 0.000 0.000 0.194 528 E C 2.388 178.852 176.600 -0.227 0.000 0.989 528 E CA 0.832 57.090 56.400 -0.238 0.000 0.824 528 E CB -0.163 29.432 29.700 -0.176 0.000 0.756 528 E HN 0.482 nan 8.360 nan 0.000 0.477 529 R N 0.846 121.247 120.500 -0.165 0.000 2.066 529 R HA -0.104 4.236 4.340 0.000 0.000 0.232 529 R C 2.284 178.465 176.300 -0.198 0.000 1.131 529 R CA 0.922 56.939 56.100 -0.139 0.000 0.955 529 R CB -0.086 30.164 30.300 -0.083 0.000 0.851 529 R HN 0.130 nan 8.270 nan 0.000 0.432 530 L N 0.231 121.306 121.223 -0.247 0.000 2.056 530 L HA -0.165 4.175 4.340 0.000 0.000 0.207 530 L C 2.302 178.708 176.870 -0.774 0.000 1.078 530 L CA 0.743 55.351 54.840 -0.386 0.000 0.749 530 L CB -0.330 41.550 42.059 -0.299 0.000 0.901 530 L HN 0.171 nan 8.230 nan 0.000 0.433 531 I N -0.011 120.128 120.570 -0.718 0.000 2.286 531 I HA -0.142 4.028 4.170 0.000 0.000 0.248 531 I C 1.758 177.512 176.117 -0.604 0.000 1.115 531 I CA 1.454 62.277 61.300 -0.795 0.000 1.392 531 I CB -0.847 36.709 38.000 -0.740 0.000 1.065 531 I HN 0.418 nan 8.210 nan 0.000 0.418 532 G N -0.110 108.428 108.800 -0.437 0.000 2.144 532 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 532 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 532 G C 0.195 175.030 174.900 -0.109 0.000 0.988 532 G CA 0.250 45.218 45.100 -0.219 0.000 0.659 532 G HN 0.868 nan 8.290 nan 0.000 0.522 533 H N -3.528 115.468 119.070 -0.124 0.000 2.984 533 H HA 0.611 5.167 4.556 0.000 0.000 0.298 533 H C -3.384 171.872 175.328 -0.120 0.000 1.378 533 H CA -1.331 54.656 56.048 -0.102 0.000 1.241 533 H CB -0.201 29.509 29.762 -0.087 0.000 1.894 533 H HN 0.118 nan 8.280 nan 0.000 0.511 534 P HA 0.078 nan 4.420 nan 0.000 0.267 534 P C 0.179 177.516 177.300 0.061 0.000 1.200 534 P CA -0.335 62.778 63.100 0.020 0.000 0.772 534 P CB 0.644 32.340 31.700 -0.006 0.000 0.855 535 L N 3.735 124.889 121.223 -0.115 0.000 2.479 535 L HA 0.156 4.496 4.340 0.000 0.000 0.270 535 L C -1.354 175.455 176.870 -0.102 0.000 1.236 535 L CA -1.403 53.328 54.840 -0.181 0.000 0.823 535 L CB -0.405 41.394 42.059 -0.434 0.000 1.098 535 L HN 0.353 nan 8.230 nan 0.000 0.500 536 P HA 0.129 nan 4.420 nan 0.000 0.274 536 P C -0.759 176.534 177.300 -0.011 0.000 1.256 536 P CA -0.533 62.512 63.100 -0.091 0.000 0.795 536 P CB 0.698 32.390 31.700 -0.014 0.000 1.038 537 L N 1.211 122.402 121.223 -0.053 0.000 2.467 537 L HA 0.079 4.419 4.340 0.000 0.000 0.270 537 L C 1.885 178.764 176.870 0.016 0.000 1.205 537 L CA 0.159 54.983 54.840 -0.025 0.000 0.828 537 L CB -0.088 41.897 42.059 -0.123 0.000 1.101 537 L HN 0.403 nan 8.230 nan 0.000 0.479 538 R N 1.515 122.048 120.500 0.055 0.000 2.712 538 R HA 0.393 4.733 4.340 0.000 0.000 0.132 538 R C 0.466 176.761 176.300 -0.009 0.000 1.923 538 R CA 0.002 56.111 56.100 0.014 0.000 1.539 538 R CB -0.434 29.842 30.300 -0.041 0.000 1.362 538 R HN 0.441 nan 8.270 nan 0.000 0.472 539 L N 2.983 124.212 121.223 0.010 0.000 2.978 539 L HA 0.216 4.556 4.340 0.000 0.000 0.239 539 L C -1.035 175.819 176.870 -0.028 0.000 1.293 539 L CA -0.167 54.667 54.840 -0.009 0.000 1.085 539 L CB -0.291 41.775 42.059 0.011 0.000 1.432 539 L HN 0.351 nan 8.230 nan 0.000 0.512 540 D N -1.008 119.343 120.400 -0.082 0.000 2.626 540 D HA 0.783 5.423 4.640 0.000 0.000 0.278 540 D C -0.813 175.292 176.300 -0.325 0.000 1.211 540 D CA -0.626 53.289 54.000 -0.141 0.000 0.903 540 D CB 1.630 42.435 40.800 0.008 0.000 1.408 540 D HN -0.046 nan 8.370 nan 0.000 0.454 541 A N -0.515 122.032 122.820 -0.455 0.000 2.556 541 A HA 0.746 5.066 4.320 0.000 0.000 0.294 541 A C -1.793 175.590 177.584 -0.335 0.000 1.091 541 A CA -0.713 50.993 52.037 -0.552 0.000 0.704 541 A CB 1.449 19.802 19.000 -1.078 0.000 1.300 541 A HN 0.577 nan 8.150 nan 0.000 0.406 542 I N 0.242 120.656 120.570 -0.260 0.000 2.582 542 I HA 0.704 4.874 4.170 0.000 0.000 0.292 542 I C -0.651 175.387 176.117 -0.131 0.000 1.066 542 I CA 0.078 61.302 61.300 -0.126 0.000 1.053 542 I CB 2.386 40.367 38.000 -0.032 0.000 1.241 542 I HN 0.588 nan 8.210 nan 0.000 0.421 543 T N 5.515 120.032 114.554 -0.061 0.000 2.812 543 T HA 0.904 5.254 4.350 0.000 0.000 0.282 543 T C -0.299 174.429 174.700 0.046 0.000 0.990 543 T CA -0.599 61.502 62.100 0.001 0.000 0.960 543 T CB 1.427 70.356 68.868 0.102 0.000 0.948 543 T HN 0.961 nan 8.240 nan 0.000 0.438 544 G N 2.746 111.562 108.800 0.026 0.000 2.559 544 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 544 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 544 G C -3.406 171.502 174.900 0.012 0.000 1.424 544 G CA -1.258 43.857 45.100 0.025 0.000 0.786 544 G HN 0.384 nan 8.290 nan 0.000 0.485 545 P HA 0.072 nan 4.420 nan 0.000 0.262 545 P C 1.060 178.353 177.300 -0.011 0.000 1.182 545 P CA 0.215 63.319 63.100 0.006 0.000 0.761 545 P CB 0.757 32.459 31.700 0.003 0.000 0.795 546 E N 3.520 123.723 120.200 0.006 0.000 2.130 546 E HA -0.228 4.122 4.350 0.000 0.000 0.196 546 E C -0.017 176.568 176.600 -0.025 0.000 0.998 546 E CA 1.293 57.696 56.400 0.004 0.000 0.806 546 E CB -0.054 29.669 29.700 0.039 0.000 0.738 546 E HN 0.592 nan 8.360 nan 0.000 0.459 547 E N -0.255 119.933 120.200 -0.019 0.000 2.415 547 E HA 0.219 4.569 4.350 0.000 0.000 0.271 547 E C -1.343 175.248 176.600 -0.016 0.000 1.094 547 E CA -0.867 55.516 56.400 -0.027 0.000 0.881 547 E CB 0.045 29.730 29.700 -0.024 0.000 1.581 547 E HN 0.095 nan 8.360 nan 0.000 0.460 548 E N 0.150 120.340 120.200 -0.015 0.000 2.498 548 E HA 0.260 4.610 4.350 0.000 0.000 0.252 548 E C 0.596 177.193 176.600 -0.004 0.000 1.025 548 E CA 1.273 57.668 56.400 -0.009 0.000 0.938 548 E CB -0.448 29.247 29.700 -0.008 0.000 0.947 548 E HN 0.845 nan 8.360 nan 0.000 0.478 549 G N 3.023 111.823 108.800 -0.000 0.000 2.184 549 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 549 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 549 G C 0.551 175.453 174.900 0.004 0.000 0.975 549 G CA 0.103 45.204 45.100 0.002 0.000 0.642 549 G HN 0.839 nan 8.290 nan 0.000 0.536 550 G N -0.653 108.149 108.800 0.004 0.000 2.553 550 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 550 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 550 G C 0.420 175.331 174.900 0.018 0.000 1.349 550 G CA -0.350 44.755 45.100 0.009 0.000 1.037 550 G HN 0.567 nan 8.290 nan 0.000 0.508 551 R N -1.717 118.799 120.500 0.027 0.000 2.580 551 R HA 0.413 4.753 4.340 0.000 0.000 0.267 551 R C -0.674 175.654 176.300 0.047 0.000 1.125 551 R CA -0.645 55.479 56.100 0.039 0.000 1.188 551 R CB 0.333 30.661 30.300 0.048 0.000 1.155 551 R HN 0.173 nan 8.270 nan 0.000 0.586 552 L N 1.206 122.464 121.223 0.058 0.000 2.292 552 L HA 0.272 4.612 4.340 0.000 0.000 0.284 552 L C 0.154 177.066 176.870 0.070 0.000 1.065 552 L CA 0.010 54.887 54.840 0.062 0.000 0.806 552 L CB 0.985 43.089 42.059 0.075 0.000 1.175 552 L HN 0.621 nan 8.230 nan 0.000 0.431 553 E N 0.488 120.720 120.200 0.053 0.000 2.221 553 E HA 0.706 5.057 4.350 0.000 0.000 0.268 553 E C -1.112 175.488 176.600 0.001 0.000 0.933 553 E CA -0.857 55.572 56.400 0.048 0.000 0.809 553 E CB 1.731 31.478 29.700 0.077 0.000 1.190 553 E HN 0.408 nan 8.360 nan 0.000 0.406 554 T N 2.699 117.233 114.554 -0.033 0.000 2.809 554 T HA 0.398 4.748 4.350 0.000 0.000 0.284 554 T C -0.268 174.287 174.700 -0.241 0.000 0.992 554 T CA -0.557 61.481 62.100 -0.103 0.000 0.957 554 T CB 0.391 69.238 68.868 -0.036 0.000 0.942 554 T HN 0.379 nan 8.240 nan 0.000 0.439 555 I N 4.622 124.973 120.570 -0.364 0.000 2.307 555 I HA 0.345 4.515 4.170 0.000 0.000 0.289 555 I C -0.267 175.586 176.117 -0.440 0.000 1.021 555 I CA -0.629 60.318 61.300 -0.587 0.000 1.224 555 I CB 0.836 38.409 38.000 -0.712 0.000 1.376 555 I HN 0.343 nan 8.210 nan 0.000 0.470 556 L N 5.729 126.714 121.223 -0.395 0.000 2.307 556 L HA 0.524 4.864 4.340 0.000 0.000 0.282 556 L C 0.998 177.620 176.870 -0.413 0.000 1.051 556 L CA -0.572 54.045 54.840 -0.370 0.000 0.804 556 L CB 1.163 43.080 42.059 -0.238 0.000 1.197 556 L HN 0.604 nan 8.230 nan 0.000 0.431 557 G N 0.853 109.450 108.800 -0.339 0.000 2.594 557 G HA2 0.025 3.985 3.960 0.000 0.000 0.243 557 G HA3 0.025 3.985 3.960 0.000 0.000 0.243 557 G C 0.249 174.996 174.900 -0.254 0.000 1.229 557 G CA -0.296 44.629 45.100 -0.292 0.000 0.843 557 G HN 0.848 nan 8.290 nan 0.000 0.578 558 W N 1.165 122.457 121.300 -0.014 0.000 2.321 558 W HA -0.036 4.624 4.660 0.000 0.000 0.306 558 W C -0.235 176.256 176.519 -0.047 0.000 1.217 558 W CA 1.282 58.616 57.345 -0.018 0.000 1.257 558 W CB -0.841 28.621 29.460 0.003 0.000 1.145 558 W HN 0.484 nan 8.180 nan 0.000 0.509 559 P HA -0.248 nan 4.420 nan 0.000 0.214 559 P C 1.917 179.240 177.300 0.038 0.000 1.163 559 P CA 1.617 64.769 63.100 0.086 0.000 0.889 559 P CB -0.347 31.379 31.700 0.045 0.000 0.790 560 L N -0.753 120.462 121.223 -0.013 0.000 2.012 560 L HA -0.231 4.109 4.340 0.000 0.000 0.210 560 L C 2.168 179.010 176.870 -0.047 0.000 1.073 560 L CA 2.143 56.958 54.840 -0.042 0.000 0.748 560 L CB -1.079 40.907 42.059 -0.123 0.000 0.891 560 L HN -0.039 nan 8.230 nan 0.000 0.431 561 A N -0.317 122.451 122.820 -0.087 0.000 1.958 561 A HA -0.286 4.034 4.320 0.000 0.000 0.221 561 A C 1.943 179.438 177.584 -0.149 0.000 1.178 561 A CA 2.065 53.998 52.037 -0.173 0.000 0.642 561 A CB -0.627 18.245 19.000 -0.214 0.000 0.816 561 A HN 0.628 nan 8.150 nan 0.000 0.453 562 E N -1.251 118.940 120.200 -0.015 0.000 2.516 562 E HA -0.041 4.309 4.350 0.000 0.000 0.199 562 E C 0.960 177.548 176.600 -0.020 0.000 1.069 562 E CA 0.041 56.432 56.400 -0.015 0.000 0.876 562 E CB 0.087 29.808 29.700 0.034 0.000 0.843 562 E HN 0.241 nan 8.360 nan 0.000 0.530 563 R N 0.956 121.448 120.500 -0.013 0.000 2.586 563 R HA 0.089 4.429 4.340 0.000 0.000 0.336 563 R C 0.359 176.685 176.300 0.043 0.000 1.060 563 R CA 0.178 56.293 56.100 0.026 0.000 1.079 563 R CB 0.267 30.591 30.300 0.041 0.000 1.317 563 R HN 0.154 nan 8.270 nan 0.000 0.568 564 T N -2.758 111.779 114.554 -0.029 0.000 2.814 564 T HA 0.533 4.883 4.350 0.000 0.000 0.284 564 T C 0.293 174.937 174.700 -0.093 0.000 0.998 564 T CA -0.551 61.531 62.100 -0.030 0.000 0.935 564 T CB 1.791 70.586 68.868 -0.122 0.000 1.167 564 T HN -0.184 nan 8.240 nan 0.000 0.545 565 V N 0.857 120.689 119.914 -0.136 0.000 2.610 565 V HA 0.454 4.574 4.120 0.000 0.000 0.298 565 V C -0.745 175.291 176.094 -0.096 0.000 1.067 565 V CA -0.835 61.298 62.300 -0.278 0.000 0.894 565 V CB 1.797 33.142 31.823 -0.797 0.000 1.015 565 V HN 0.897 nan 8.190 nan 0.000 0.432 566 V N 6.387 126.260 119.914 -0.069 0.000 2.581 566 V HA 0.677 4.797 4.120 0.000 0.000 0.303 566 V C -0.087 176.011 176.094 0.006 0.000 1.041 566 V CA -0.519 61.800 62.300 0.032 0.000 0.907 566 V CB 1.834 33.658 31.823 0.001 0.000 0.994 566 V HN 0.828 nan 8.190 nan 0.000 0.442 567 I N 1.577 122.205 120.570 0.097 0.000 3.145 567 I HA 0.761 4.931 4.170 0.000 0.000 0.313 567 I C -2.946 173.142 176.117 -0.050 0.000 1.122 567 I CA -3.017 58.276 61.300 -0.012 0.000 0.987 567 I CB 2.384 40.468 38.000 0.140 0.000 1.236 567 I HN 0.328 nan 8.210 nan 0.000 0.453 568 P HA 0.091 nan 4.420 nan 0.000 0.271 568 P C -0.859 176.478 177.300 0.062 0.000 1.233 568 P CA -0.037 62.777 63.100 -0.476 0.000 0.789 568 P CB 0.707 31.398 31.700 -1.683 0.000 0.951 569 S N 0.553 116.403 115.700 0.249 0.000 2.593 569 S HA 0.588 5.058 4.470 0.000 0.000 0.297 569 S C 0.631 175.571 174.600 0.568 0.000 1.112 569 S CA -0.370 58.114 58.200 0.474 0.000 1.043 569 S CB 0.702 64.156 63.200 0.423 0.000 1.054 569 S HN 0.357 nan 8.310 nan 0.000 0.516 570 A N 3.546 126.664 122.820 0.497 0.000 2.302 570 A HA 0.400 4.720 4.320 0.000 0.000 0.219 570 A C 0.351 178.089 177.584 0.256 0.000 1.243 570 A CA -0.129 52.132 52.037 0.374 0.000 0.856 570 A CB -0.579 18.534 19.000 0.187 0.000 0.893 570 A HN 0.754 nan 8.150 nan 0.000 0.491 571 I N 2.762 123.486 120.570 0.255 0.000 2.304 571 I HA 0.230 4.400 4.170 0.000 0.000 0.291 571 I C -2.056 174.184 176.117 0.205 0.000 1.018 571 I CA -2.096 59.317 61.300 0.188 0.000 1.260 571 I CB 1.670 39.753 38.000 0.139 0.000 1.390 571 I HN 0.158 nan 8.210 nan 0.000 0.475 572 P HA 0.217 nan 4.420 nan 0.000 0.279 572 P C -0.562 176.861 177.300 0.205 0.000 1.252 572 P CA -0.278 62.929 63.100 0.178 0.000 0.811 572 P CB 1.195 32.985 31.700 0.151 0.000 1.035 573 T N -2.064 112.564 114.554 0.125 0.000 2.944 573 T HA 0.314 4.664 4.350 0.000 0.000 0.284 573 T C -0.273 174.492 174.700 0.110 0.000 1.010 573 T CA -0.735 61.398 62.100 0.055 0.000 1.025 573 T CB 0.969 69.746 68.868 -0.152 0.000 1.079 573 T HN 0.282 nan 8.240 nan 0.000 0.516 574 D N 2.146 122.627 120.400 0.135 0.000 2.373 574 D HA 0.270 4.910 4.640 0.000 0.000 0.227 574 D C -1.271 175.067 176.300 0.064 0.000 1.091 574 D CA -2.294 51.771 54.000 0.109 0.000 0.840 574 D CB 1.885 42.764 40.800 0.132 0.000 1.060 574 D HN 0.283 nan 8.370 nan 0.000 0.502 575 P HA -0.072 nan 4.420 nan 0.000 0.221 575 P C 0.659 177.980 177.300 0.034 0.000 1.150 575 P CA 0.502 63.626 63.100 0.039 0.000 0.800 575 P CB 0.500 32.226 31.700 0.043 0.000 0.787 576 R N -0.186 120.337 120.500 0.039 0.000 2.568 576 R HA 0.252 4.592 4.340 0.000 0.000 0.288 576 R C 0.711 177.031 176.300 0.033 0.000 1.077 576 R CA 0.062 56.181 56.100 0.032 0.000 1.102 576 R CB -0.667 29.651 30.300 0.030 0.000 1.278 576 R HN 0.200 nan 8.270 nan 0.000 0.560 577 N N -0.600 118.124 118.700 0.040 0.000 2.537 577 N HA 0.002 4.742 4.740 0.000 0.000 0.239 577 N C -0.993 174.548 175.510 0.051 0.000 1.402 577 N CA -0.175 52.901 53.050 0.043 0.000 1.311 577 N CB 0.702 39.220 38.487 0.051 0.000 1.386 577 N HN -0.138 nan 8.380 nan 0.000 0.561 578 V N 0.901 120.834 119.914 0.032 0.000 2.752 578 V HA 0.125 4.245 4.120 0.000 0.000 0.306 578 V C 1.683 177.789 176.094 0.020 0.000 1.099 578 V CA 2.019 64.330 62.300 0.017 0.000 1.240 578 V CB 0.677 32.499 31.823 -0.002 0.000 0.887 578 V HN 0.688 nan 8.190 nan 0.000 0.499 579 G N 3.260 112.074 108.800 0.024 0.000 2.258 579 G HA2 -0.153 3.807 3.960 0.000 0.000 0.233 579 G HA3 -0.153 3.807 3.960 0.000 0.000 0.233 579 G C 0.646 175.575 174.900 0.048 0.000 1.006 579 G CA 0.155 45.266 45.100 0.018 0.000 0.620 579 G HN 1.440 nan 8.290 nan 0.000 0.511 580 G N -0.067 108.782 108.800 0.080 0.000 2.716 580 G HA2 0.437 4.397 3.960 0.000 0.000 0.251 580 G HA3 0.437 4.397 3.960 0.000 0.000 0.251 580 G C -0.476 174.470 174.900 0.078 0.000 1.224 580 G CA 0.470 45.609 45.100 0.064 0.000 0.891 580 G HN 0.262 nan 8.290 nan 0.000 0.561 581 D N -0.998 119.391 120.400 -0.020 0.000 2.193 581 D HA 0.306 4.946 4.640 0.000 0.000 0.249 581 D C 0.329 176.441 176.300 -0.314 0.000 1.034 581 D CA -0.535 53.406 54.000 -0.099 0.000 0.902 581 D CB 1.743 42.491 40.800 -0.087 0.000 1.182 581 D HN 0.221 nan 8.370 nan 0.000 0.436 582 L N 2.054 122.892 121.223 -0.642 0.000 2.534 582 L HA 0.074 4.414 4.340 0.000 0.000 0.271 582 L C -0.158 176.453 176.870 -0.432 0.000 1.178 582 L CA -0.028 54.233 54.840 -0.964 0.000 0.907 582 L CB -0.034 41.428 42.059 -0.996 0.000 1.164 582 L HN 0.245 nan 8.230 nan 0.000 0.482 583 D N 7.820 128.025 120.400 -0.325 0.000 2.393 583 D HA 0.217 4.857 4.640 0.000 0.000 0.232 583 D C -1.484 174.733 176.300 -0.138 0.000 1.192 583 D CA -1.966 51.931 54.000 -0.171 0.000 0.882 583 D CB 1.032 41.766 40.800 -0.110 0.000 1.038 583 D HN 0.458 nan 8.370 nan 0.000 0.499 584 P HA -0.275 nan 4.420 nan 0.000 0.219 584 P C 1.021 178.288 177.300 -0.055 0.000 1.145 584 P CA 1.084 64.135 63.100 -0.083 0.000 0.813 584 P CB 0.035 31.697 31.700 -0.063 0.000 0.771 585 S N -0.475 115.196 115.700 -0.048 0.000 2.522 585 S HA -0.036 4.434 4.470 0.000 0.000 0.227 585 S C 1.800 176.388 174.600 -0.020 0.000 0.986 585 S CA 0.864 59.047 58.200 -0.029 0.000 0.929 585 S CB -1.146 62.040 63.200 -0.024 0.000 0.769 585 S HN 0.324 nan 8.310 nan 0.000 0.529 586 S N 0.839 116.523 115.700 -0.028 0.000 2.634 586 S HA 0.377 4.847 4.470 0.000 0.000 0.221 586 S C 0.379 174.985 174.600 0.009 0.000 0.952 586 S CA -0.678 57.520 58.200 -0.003 0.000 0.930 586 S CB -0.466 62.737 63.200 0.004 0.000 0.780 586 S HN 0.397 nan 8.310 nan 0.000 0.498 587 I N 3.299 123.865 120.570 -0.007 0.000 2.352 587 I HA 0.387 4.557 4.170 0.000 0.000 0.290 587 I C -2.668 173.458 176.117 0.016 0.000 1.036 587 I CA -2.575 58.729 61.300 0.007 0.000 1.336 587 I CB 0.346 38.340 38.000 -0.009 0.000 1.407 587 I HN -0.031 nan 8.210 nan 0.000 0.497 588 P HA 0.121 nan 4.420 nan 0.000 0.271 588 P C 0.541 177.843 177.300 0.004 0.000 1.233 588 P CA -0.152 62.958 63.100 0.017 0.000 0.764 588 P CB 0.718 32.433 31.700 0.024 0.000 0.825 589 D N 3.403 123.801 120.400 -0.003 0.000 2.157 589 D HA -0.233 4.407 4.640 0.000 0.000 0.191 589 D C 1.407 177.695 176.300 -0.020 0.000 1.004 589 D CA 1.660 55.654 54.000 -0.009 0.000 0.854 589 D CB 0.044 40.838 40.800 -0.011 0.000 0.936 589 D HN 0.494 nan 8.370 nan 0.000 0.446 590 K N 0.430 120.813 120.400 -0.028 0.000 2.103 590 K HA -0.187 4.134 4.320 0.000 0.000 0.207 590 K C 2.155 178.713 176.600 -0.071 0.000 1.048 590 K CA 1.051 57.309 56.287 -0.048 0.000 0.930 590 K CB -0.133 32.336 32.500 -0.052 0.000 0.716 590 K HN 0.247 nan 8.250 nan 0.000 0.444 591 E N 1.152 121.322 120.200 -0.050 0.000 2.107 591 E HA -0.244 4.106 4.350 0.000 0.000 0.191 591 E C 2.161 178.720 176.600 -0.068 0.000 0.982 591 E CA 0.965 57.328 56.400 -0.062 0.000 0.809 591 E CB 0.116 29.829 29.700 0.022 0.000 0.756 591 E HN 0.155 nan 8.360 nan 0.000 0.459 592 Q N 0.535 120.323 119.800 -0.019 0.000 2.135 592 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 592 Q C 1.916 177.893 176.000 -0.040 0.000 0.981 592 Q CA 2.027 57.830 55.803 -0.000 0.000 0.856 592 Q CB -0.445 28.299 28.738 0.011 0.000 0.902 592 Q HN 0.362 nan 8.270 nan 0.000 0.425 593 A N 0.701 123.486 122.820 -0.058 0.000 1.978 593 A HA -0.134 4.186 4.320 0.000 0.000 0.220 593 A C 1.852 179.373 177.584 -0.106 0.000 1.170 593 A CA 1.578 53.577 52.037 -0.063 0.000 0.636 593 A CB -0.932 18.034 19.000 -0.056 0.000 0.810 593 A HN 0.675 nan 8.150 nan 0.000 0.448 594 I N -4.396 116.040 120.570 -0.222 0.000 3.904 594 I HA 0.240 4.410 4.170 0.000 0.000 0.333 594 I C 0.619 176.518 176.117 -0.364 0.000 1.361 594 I CA 0.452 61.533 61.300 -0.366 0.000 1.116 594 I CB 0.430 37.850 38.000 -0.967 0.000 1.028 594 I HN 0.004 nan 8.210 nan 0.000 0.398 595 S N 1.660 117.203 115.700 -0.263 0.000 2.582 595 S HA 0.479 4.949 4.470 0.000 0.000 0.234 595 S C 1.109 175.761 174.600 0.088 0.000 0.961 595 S CA -0.200 57.830 58.200 -0.283 0.000 0.953 595 S CB -0.026 63.084 63.200 -0.150 0.000 0.800 595 S HN 0.582 nan 8.310 nan 0.000 0.471 596 A N 1.535 124.401 122.820 0.077 0.000 2.425 596 A HA 0.540 4.860 4.320 0.000 0.000 0.242 596 A C 0.056 177.732 177.584 0.154 0.000 1.077 596 A CA -0.025 52.071 52.037 0.098 0.000 0.781 596 A CB 0.150 19.179 19.000 0.049 0.000 1.020 596 A HN 0.480 nan 8.150 nan 0.000 0.494 597 L N 1.422 122.678 121.223 0.055 0.000 2.334 597 L HA 0.438 4.778 4.340 0.000 0.000 0.270 597 L C -1.956 174.807 176.870 -0.177 0.000 1.018 597 L CA -1.968 52.843 54.840 -0.048 0.000 0.811 597 L CB 1.109 43.096 42.059 -0.120 0.000 1.271 597 L HN 0.509 nan 8.230 nan 0.000 0.443 598 P HA 0.118 nan 4.420 nan 0.000 0.273 598 P C -1.367 175.609 177.300 -0.540 0.000 1.250 598 P CA -0.349 62.559 63.100 -0.319 0.000 0.793 598 P CB 0.457 31.987 31.700 -0.283 0.000 1.011 599 D N -0.153 120.036 120.400 -0.350 0.000 2.274 599 D HA 0.237 4.877 4.640 0.000 0.000 0.239 599 D C -0.820 175.351 176.300 -0.216 0.000 1.104 599 D CA -0.173 53.639 54.000 -0.313 0.000 0.840 599 D CB 0.113 40.825 40.800 -0.146 0.000 1.100 599 D HN 0.115 nan 8.370 nan 0.000 0.477 600 Y N 1.216 121.496 120.300 -0.033 0.000 2.320 600 Y HA 0.532 5.082 4.550 0.000 0.000 0.324 600 Y C 0.822 176.702 175.900 -0.034 0.000 1.190 600 Y CA -1.615 56.466 58.100 -0.031 0.000 1.215 600 Y CB 0.723 39.201 38.460 0.030 0.000 1.221 600 Y HN 0.322 nan 8.280 nan 0.000 0.486 601 A N 0.888 123.760 122.820 0.086 0.000 2.371 601 A HA 0.448 4.768 4.320 0.000 0.000 0.257 601 A C 0.565 178.228 177.584 0.130 0.000 1.089 601 A CA 0.076 52.139 52.037 0.044 0.000 0.794 601 A CB -0.002 18.969 19.000 -0.049 0.000 1.029 601 A HN 0.851 nan 8.150 nan 0.000 0.488 602 S N 0.024 115.802 115.700 0.129 0.000 2.559 602 S HA 0.263 4.733 4.470 0.000 0.000 0.226 602 S C 0.274 174.956 174.600 0.136 0.000 1.000 602 S CA -0.154 58.130 58.200 0.140 0.000 0.948 602 S CB 0.133 63.390 63.200 0.095 0.000 0.870 602 S HN 0.666 nan 8.310 nan 0.000 0.497 603 Q N 2.080 121.967 119.800 0.146 0.000 2.337 603 Q HA 0.578 4.918 4.340 0.000 0.000 0.266 603 Q C -3.013 173.094 176.000 0.178 0.000 1.023 603 Q CA -2.085 53.789 55.803 0.120 0.000 0.829 603 Q CB 1.306 30.091 28.738 0.079 0.000 1.306 603 Q HN 0.007 nan 8.270 nan 0.000 0.449 604 P HA -0.039 nan 4.420 nan 0.000 0.266 604 P C -0.099 177.303 177.300 0.170 0.000 1.180 604 P CA 0.541 63.693 63.100 0.086 0.000 0.765 604 P CB 0.492 32.188 31.700 -0.007 0.000 0.806 605 G N 0.000 108.940 108.800 0.233 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 45.227 45.100 0.211 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925