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 1zm4_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 0.000 176.375 176.600 -0.376 0.000 1.382 399 E CA 0.000 56.257 56.400 -0.239 0.000 0.976 399 E CB 0.000 29.627 29.700 -0.123 0.000 0.812 400 F N 0.775 120.679 119.950 -0.077 0.000 2.692 400 F HA 0.285 4.812 4.527 0.000 0.000 0.303 400 F C 1.671 177.453 175.800 -0.031 0.000 1.114 400 F CA 0.101 58.039 58.000 -0.103 0.000 1.361 400 F CB 0.646 39.517 39.000 -0.215 0.000 1.063 400 F HN 0.570 nan 8.300 nan 0.000 0.550 401 L N -0.200 121.108 121.223 0.141 0.000 2.629 401 L HA 0.338 4.678 4.340 0.000 0.000 0.230 401 L C 1.324 178.375 176.870 0.302 0.000 1.151 401 L CA 0.117 55.112 54.840 0.258 0.000 0.924 401 L CB -1.047 41.117 42.059 0.175 0.000 1.137 401 L HN 0.307 nan 8.230 nan 0.000 0.457 402 G N 1.552 110.438 108.800 0.143 0.000 2.698 402 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 402 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 402 G C -0.878 174.061 174.900 0.065 0.000 1.352 402 G CA -0.099 45.045 45.100 0.073 0.000 0.879 402 G HN 0.489 nan 8.290 nan 0.000 0.567 403 D N -1.095 119.323 120.400 0.030 0.000 2.342 403 D HA 0.693 5.333 4.640 0.000 0.000 0.243 403 D C 0.488 176.808 176.300 0.034 0.000 1.019 403 D CA 0.050 54.069 54.000 0.031 0.000 0.864 403 D CB 1.644 42.449 40.800 0.008 0.000 1.315 403 D HN 2.035 nan 8.370 nan 0.000 0.468 404 G N 0.161 108.987 108.800 0.045 0.000 2.511 404 G HA2 0.527 4.487 3.960 0.000 0.000 0.230 404 G HA3 0.527 4.487 3.960 0.000 0.000 0.230 404 G C 0.354 175.289 174.900 0.057 0.000 1.264 404 G CA 0.143 45.268 45.100 0.042 0.000 0.866 404 G HN 1.454 nan 8.290 nan 0.000 0.523 405 G N 0.006 108.836 108.800 0.050 0.000 2.755 405 G HA2 0.220 4.180 3.960 0.000 0.000 0.686 405 G HA3 0.220 4.180 3.960 0.000 0.000 0.686 405 G C -0.274 174.666 174.900 0.068 0.000 1.427 405 G CA 0.047 45.175 45.100 0.047 0.000 0.873 405 G HN 0.965 nan 8.290 nan 0.000 0.580 406 D N -0.620 119.807 120.400 0.044 0.000 2.414 406 D HA 0.389 5.029 4.640 0.000 0.000 0.242 406 D C 0.628 176.954 176.300 0.044 0.000 1.129 406 D CA -0.055 53.969 54.000 0.040 0.000 0.885 406 D CB 1.421 42.206 40.800 -0.024 0.000 1.198 406 D HN 0.414 nan 8.370 nan 0.000 0.437 407 V N 2.168 122.135 119.914 0.088 0.000 2.407 407 V HA 0.522 4.642 4.120 0.000 0.000 0.278 407 V C 0.138 176.167 176.094 -0.109 0.000 1.037 407 V CA -0.274 62.038 62.300 0.019 0.000 0.900 407 V CB 1.040 32.890 31.823 0.045 0.000 0.983 407 V HN 0.796 nan 8.190 nan 0.000 0.459 408 S N 4.281 119.818 115.700 -0.271 0.000 2.618 408 S HA 0.772 5.242 4.470 0.000 0.000 0.277 408 S C -1.189 173.105 174.600 -0.511 0.000 1.138 408 S CA -0.738 57.278 58.200 -0.307 0.000 0.844 408 S CB 1.700 64.820 63.200 -0.133 0.000 1.127 408 S HN 0.228 nan 8.310 nan 0.000 0.474 409 F N 1.687 121.677 119.950 0.067 0.000 2.385 409 F HA 0.671 5.199 4.527 0.000 0.000 0.360 409 F C 0.818 176.652 175.800 0.057 0.000 1.122 409 F CA -0.277 57.760 58.000 0.060 0.000 1.090 409 F CB 1.691 40.728 39.000 0.062 0.000 1.150 409 F HN 0.681 nan 8.300 nan 0.000 0.472 410 S N 1.789 117.599 115.700 0.184 0.000 2.532 410 S HA 0.257 4.727 4.470 0.000 0.000 0.301 410 S C 1.004 175.686 174.600 0.136 0.000 1.083 410 S CA -0.411 57.867 58.200 0.130 0.000 1.025 410 S CB 1.732 64.980 63.200 0.079 0.000 1.056 410 S HN 0.708 nan 8.310 nan 0.000 0.494 411 T N 2.660 117.277 114.554 0.106 0.000 2.881 411 T HA -0.014 4.336 4.350 0.000 0.000 0.270 411 T C 1.517 176.266 174.700 0.081 0.000 1.068 411 T CA 1.352 63.505 62.100 0.089 0.000 1.131 411 T CB -0.227 68.681 68.868 0.068 0.000 0.871 411 T HN 0.628 nan 8.240 nan 0.000 0.479 412 R N 0.261 120.806 120.500 0.076 0.000 2.313 412 R HA 0.337 4.677 4.340 0.000 0.000 0.199 412 R C 0.971 177.320 176.300 0.082 0.000 0.958 412 R CA 0.272 56.413 56.100 0.069 0.000 1.047 412 R CB 0.178 30.512 30.300 0.056 0.000 0.955 412 R HN 0.413 nan 8.270 nan 0.000 0.481 413 G N -0.241 108.621 108.800 0.104 0.000 2.484 413 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 413 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 413 G C -0.649 174.323 174.900 0.119 0.000 1.294 413 G CA -1.156 44.018 45.100 0.124 0.000 0.879 413 G HN -0.015 nan 8.290 nan 0.000 0.646 414 T N 2.967 117.605 114.554 0.140 0.000 2.834 414 T HA 0.396 4.746 4.350 0.000 0.000 0.298 414 T C 0.516 175.240 174.700 0.040 0.000 0.966 414 T CA 0.006 62.123 62.100 0.029 0.000 1.141 414 T CB 0.949 69.820 68.868 0.004 0.000 0.905 414 T HN 0.522 nan 8.240 nan 0.000 0.535 415 Q N 2.863 122.642 119.800 -0.034 0.000 2.293 415 Q HA 0.175 4.515 4.340 0.000 0.000 0.251 415 Q C 0.522 176.563 176.000 0.069 0.000 0.930 415 Q CA -0.236 55.578 55.803 0.019 0.000 0.893 415 Q CB 0.442 29.173 28.738 -0.010 0.000 1.215 415 Q HN 0.626 nan 8.270 nan 0.000 0.425 416 N N 1.610 120.371 118.700 0.102 0.000 2.696 416 N HA -0.207 4.533 4.740 0.000 0.000 0.256 416 N C -1.363 174.316 175.510 0.280 0.000 1.031 416 N CA 0.764 53.895 53.050 0.136 0.000 0.730 416 N CB -0.626 37.924 38.487 0.105 0.000 0.894 416 N HN 0.675 nan 8.380 nan 0.000 0.544 417 W N 1.296 122.596 121.300 -0.001 0.000 2.916 417 W HA 0.200 4.860 4.660 0.000 0.000 0.317 417 W C -0.520 176.016 176.519 0.028 0.000 1.047 417 W CA -0.275 57.078 57.345 0.014 0.000 1.234 417 W CB 0.868 30.335 29.460 0.012 0.000 1.143 417 W HN 0.121 nan 8.180 nan 0.000 0.372 418 T N -0.176 114.215 114.554 -0.272 0.000 2.948 418 T HA 0.364 4.714 4.350 0.000 0.000 0.285 418 T C 0.822 175.299 174.700 -0.371 0.000 1.019 418 T CA -0.592 61.379 62.100 -0.215 0.000 1.013 418 T CB 2.057 70.844 68.868 -0.134 0.000 1.117 418 T HN 0.086 nan 8.240 nan 0.000 0.533 419 V N 1.192 120.983 119.914 -0.205 0.000 2.407 419 V HA -0.132 3.988 4.120 0.000 0.000 0.248 419 V C 2.665 178.623 176.094 -0.227 0.000 1.055 419 V CA 2.009 64.193 62.300 -0.193 0.000 1.049 419 V CB -1.127 30.641 31.823 -0.091 0.000 0.662 419 V HN 0.865 nan 8.190 nan 0.000 0.455 420 E N 0.121 120.210 120.200 -0.184 0.000 2.118 420 E HA -0.232 4.118 4.350 0.000 0.000 0.195 420 E C 2.305 178.774 176.600 -0.218 0.000 0.992 420 E CA 1.328 57.634 56.400 -0.156 0.000 0.804 420 E CB -0.417 29.217 29.700 -0.110 0.000 0.741 420 E HN 0.512 nan 8.360 nan 0.000 0.458 421 R N 0.217 120.514 120.500 -0.340 0.000 2.148 421 R HA 0.012 4.352 4.340 0.000 0.000 0.223 421 R C 2.181 178.141 176.300 -0.566 0.000 1.088 421 R CA 0.525 56.372 56.100 -0.421 0.000 0.985 421 R CB -0.139 29.857 30.300 -0.506 0.000 0.880 421 R HN 0.241 nan 8.270 nan 0.000 0.451 422 L N 0.837 121.653 121.223 -0.677 0.000 2.027 422 L HA -0.135 4.205 4.340 0.000 0.000 0.206 422 L C 1.936 178.722 176.870 -0.139 0.000 1.074 422 L CA 1.462 56.017 54.840 -0.475 0.000 0.745 422 L CB -0.353 41.514 42.059 -0.319 0.000 0.898 422 L HN 0.338 nan 8.230 nan 0.000 0.433 423 L N -0.334 120.814 121.223 -0.125 0.000 2.079 423 L HA -0.282 4.058 4.340 0.000 0.000 0.210 423 L C 2.651 179.538 176.870 0.028 0.000 1.081 423 L CA 1.527 56.357 54.840 -0.017 0.000 0.752 423 L CB -0.639 41.398 42.059 -0.036 0.000 0.896 423 L HN 0.486 nan 8.230 nan 0.000 0.433 424 Q N 0.387 120.164 119.800 -0.037 0.000 1.967 424 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 424 Q C 2.364 178.374 176.000 0.017 0.000 0.985 424 Q CA 1.970 57.763 55.803 -0.018 0.000 0.839 424 Q CB -0.149 28.559 28.738 -0.049 0.000 0.906 424 Q HN 0.432 nan 8.270 nan 0.000 0.423 425 A N 0.527 123.357 122.820 0.017 0.000 1.884 425 A HA -0.337 3.983 4.320 0.000 0.000 0.219 425 A C 1.896 179.517 177.584 0.061 0.000 1.197 425 A CA 2.270 54.353 52.037 0.076 0.000 0.637 425 A CB -1.489 17.625 19.000 0.190 0.000 0.827 425 A HN 0.770 nan 8.150 nan 0.000 0.450 426 H N -0.252 118.815 119.070 -0.005 0.000 2.265 426 H HA -0.209 4.347 4.556 0.000 0.000 0.293 426 H C 2.238 177.594 175.328 0.046 0.000 1.089 426 H CA 2.551 58.610 56.048 0.019 0.000 1.244 426 H CB -0.271 29.537 29.762 0.076 0.000 1.355 426 H HN 0.491 nan 8.280 nan 0.000 0.485 427 R N 0.203 120.694 120.500 -0.015 0.000 2.097 427 R HA -0.197 4.143 4.340 0.000 0.000 0.236 427 R C 2.354 178.629 176.300 -0.042 0.000 1.135 427 R CA 2.261 58.327 56.100 -0.056 0.000 0.934 427 R CB -0.249 30.062 30.300 0.018 0.000 0.846 427 R HN 0.580 nan 8.270 nan 0.000 0.431 428 Q N 0.153 119.953 119.800 0.000 0.000 2.297 428 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 428 Q C 2.182 178.233 176.000 0.085 0.000 0.981 428 Q CA 1.123 56.946 55.803 0.033 0.000 0.876 428 Q CB -0.031 28.724 28.738 0.028 0.000 0.921 428 Q HN 0.457 nan 8.270 nan 0.000 0.446 429 L N 0.195 121.433 121.223 0.026 0.000 2.179 429 L HA -0.119 4.221 4.340 0.000 0.000 0.208 429 L C 2.003 178.951 176.870 0.130 0.000 1.096 429 L CA 0.884 55.743 54.840 0.033 0.000 0.779 429 L CB 0.035 41.903 42.059 -0.318 0.000 0.922 429 L HN 0.235 nan 8.230 nan 0.000 0.443 430 E N -0.243 119.961 120.200 0.006 0.000 2.112 430 E HA -0.181 4.169 4.350 0.000 0.000 0.190 430 E C 1.837 178.467 176.600 0.050 0.000 0.979 430 E CA 0.708 57.120 56.400 0.021 0.000 0.814 430 E CB 0.106 29.755 29.700 -0.086 0.000 0.762 430 E HN 0.512 nan 8.360 nan 0.000 0.460 431 E N 0.630 120.857 120.200 0.045 0.000 2.204 431 E HA -0.135 4.216 4.350 0.000 0.000 0.195 431 E C 1.737 178.385 176.600 0.080 0.000 0.990 431 E CA 0.563 56.992 56.400 0.048 0.000 0.821 431 E CB 0.061 29.784 29.700 0.039 0.000 0.750 431 E HN 0.061 nan 8.360 nan 0.000 0.477 432 R N -0.385 120.208 120.500 0.155 0.000 2.310 432 R HA 0.063 4.403 4.340 0.000 0.000 0.202 432 R C 1.055 177.418 176.300 0.105 0.000 0.933 432 R CA 0.711 56.936 56.100 0.207 0.000 1.054 432 R CB 0.713 31.277 30.300 0.440 0.000 0.985 432 R HN 0.297 nan 8.270 nan 0.000 0.489 433 G N 0.659 109.494 108.800 0.058 0.000 2.131 433 G HA2 -0.280 3.680 3.960 0.000 0.000 0.223 433 G HA3 -0.280 3.680 3.960 0.000 0.000 0.223 433 G C -0.362 174.444 174.900 -0.156 0.000 0.990 433 G CA -0.193 44.868 45.100 -0.065 0.000 0.671 433 G HN 0.276 nan 8.290 nan 0.000 0.521 434 Y N -1.220 119.097 120.300 0.029 0.000 2.376 434 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 434 Y C 0.513 176.483 175.900 0.116 0.000 1.199 434 Y CA -0.682 57.450 58.100 0.054 0.000 1.206 434 Y CB 2.158 40.633 38.460 0.024 0.000 1.229 434 Y HN 0.256 nan 8.280 nan 0.000 0.480 435 V N 4.394 124.469 119.914 0.268 0.000 2.588 435 V HA 0.392 4.512 4.120 0.000 0.000 0.304 435 V C -1.173 174.968 176.094 0.079 0.000 1.042 435 V CA -1.137 61.265 62.300 0.170 0.000 0.877 435 V CB 1.102 32.930 31.823 0.007 0.000 0.996 435 V HN 0.606 nan 8.190 nan 0.000 0.425 436 F N 6.957 126.781 119.950 -0.210 0.000 2.543 436 F HA 0.387 4.914 4.527 0.000 0.000 0.375 436 F C 0.831 176.434 175.800 -0.329 0.000 1.075 436 F CA 0.795 58.387 58.000 -0.680 0.000 1.225 436 F CB 1.340 39.976 39.000 -0.607 0.000 1.099 436 F HN 0.403 nan 8.300 nan 0.000 0.561 437 V N 2.911 122.250 119.914 -0.959 0.000 3.432 437 V HA 0.743 4.863 4.120 0.000 0.000 0.298 437 V C 0.533 176.159 176.094 -0.779 0.000 1.464 437 V CA 0.303 62.220 62.300 -0.639 0.000 1.046 437 V CB -0.408 31.278 31.823 -0.228 0.000 0.887 437 V HN 1.327 nan 8.190 nan 0.000 0.441 438 G N -0.669 107.170 108.800 -1.602 0.000 2.368 438 G HA2 0.291 4.251 3.960 0.000 0.000 0.302 438 G HA3 0.291 4.251 3.960 0.000 0.000 0.302 438 G C -1.830 172.815 174.900 -0.426 0.000 1.329 438 G CA -0.762 43.818 45.100 -0.867 0.000 0.935 438 G HN 0.107 nan 8.290 nan 0.000 0.590 439 Y N -0.157 120.192 120.300 0.082 0.000 2.420 439 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 439 Y C 0.419 176.418 175.900 0.166 0.000 1.094 439 Y CA -0.250 57.977 58.100 0.212 0.000 1.126 439 Y CB 2.206 40.805 38.460 0.232 0.000 1.217 439 Y HN 0.813 nan 8.280 nan 0.000 0.462 440 H N 0.504 119.713 119.070 0.232 0.000 2.689 440 H HA 0.606 5.162 4.556 0.000 0.000 0.346 440 H C -0.473 174.903 175.328 0.082 0.000 1.037 440 H CA -0.701 55.387 56.048 0.068 0.000 1.234 440 H CB 1.205 30.975 29.762 0.014 0.000 1.572 440 H HN 0.839 nan 8.280 nan 0.000 0.524 441 G N 2.793 111.401 108.800 -0.321 0.000 2.371 441 G HA2 0.511 4.471 3.960 0.000 0.000 0.326 441 G HA3 0.511 4.471 3.960 0.000 0.000 0.326 441 G C -0.814 173.911 174.900 -0.292 0.000 1.127 441 G CA -0.077 44.922 45.100 -0.168 0.000 0.885 441 G HN 0.724 nan 8.290 nan 0.000 0.477 442 T N -0.118 114.369 114.554 -0.111 0.000 2.654 442 T HA 0.518 4.868 4.350 0.000 0.000 0.303 442 T C -1.292 173.429 174.700 0.036 0.000 1.656 442 T CA -0.686 61.399 62.100 -0.026 0.000 0.971 442 T CB 0.337 69.170 68.868 -0.058 0.000 1.811 442 T HN 0.842 nan 8.240 nan 0.000 0.483 443 F N 1.707 121.636 119.950 -0.035 0.000 2.370 443 F HA 0.600 5.127 4.527 0.000 0.000 0.324 443 F C 1.663 177.430 175.800 -0.056 0.000 1.116 443 F CA -1.152 56.825 58.000 -0.037 0.000 1.123 443 F CB -0.082 38.913 39.000 -0.007 0.000 1.238 443 F HN 0.500 nan 8.300 nan 0.000 0.536 444 L N -0.041 121.294 121.223 0.187 0.000 2.034 444 L HA -0.246 4.094 4.340 0.000 0.000 0.217 444 L C 2.230 179.141 176.870 0.069 0.000 1.077 444 L CA 1.984 56.886 54.840 0.102 0.000 0.769 444 L CB -0.727 41.448 42.059 0.193 0.000 0.890 444 L HN 0.712 nan 8.230 nan 0.000 0.435 445 E N 0.157 120.482 120.200 0.208 0.000 2.047 445 E HA -0.149 4.201 4.350 0.000 0.000 0.191 445 E C 2.281 178.784 176.600 -0.162 0.000 0.987 445 E CA 1.328 57.803 56.400 0.125 0.000 0.799 445 E CB -0.396 29.487 29.700 0.306 0.000 0.752 445 E HN 0.458 nan 8.360 nan 0.000 0.449 446 A N 1.235 123.610 122.820 -0.741 0.000 1.883 446 A HA -0.191 4.129 4.320 0.000 0.000 0.217 446 A C 2.359 179.689 177.584 -0.423 0.000 1.186 446 A CA 2.202 53.729 52.037 -0.851 0.000 0.624 446 A CB -1.077 16.934 19.000 -1.649 0.000 0.822 446 A HN 0.294 nan 8.150 nan 0.000 0.444 447 A N -0.814 121.725 122.820 -0.467 0.000 1.842 447 A HA -0.283 4.037 4.320 0.000 0.000 0.217 447 A C 2.131 179.556 177.584 -0.265 0.000 1.206 447 A CA 2.580 54.266 52.037 -0.585 0.000 0.630 447 A CB -0.955 17.236 19.000 -1.349 0.000 0.839 447 A HN 0.590 nan 8.150 nan 0.000 0.447 448 Q N 0.200 120.003 119.800 0.004 0.000 2.103 448 Q HA -0.256 4.084 4.340 0.000 0.000 0.213 448 Q C 2.209 178.384 176.000 0.292 0.000 1.008 448 Q CA 3.007 59.043 55.803 0.389 0.000 0.879 448 Q CB -0.865 28.040 28.738 0.280 0.000 0.946 448 Q HN 0.611 nan 8.270 nan 0.000 0.413 449 S N -1.014 114.743 115.700 0.096 0.000 2.365 449 S HA -0.175 4.295 4.470 0.000 0.000 0.221 449 S C 1.848 176.480 174.600 0.053 0.000 1.037 449 S CA 1.646 59.885 58.200 0.065 0.000 1.060 449 S CB -0.542 62.651 63.200 -0.012 0.000 0.974 449 S HN 0.492 nan 8.310 nan 0.000 0.427 450 I N 1.516 122.075 120.570 -0.019 0.000 2.068 450 I HA -0.159 4.011 4.170 0.000 0.000 0.238 450 I C 2.403 178.472 176.117 -0.079 0.000 1.046 450 I CA 1.535 62.799 61.300 -0.060 0.000 1.306 450 I CB -1.594 36.361 38.000 -0.074 0.000 1.023 450 I HN 0.234 nan 8.210 nan 0.000 0.399 451 V N -0.205 119.650 119.914 -0.099 0.000 2.913 451 V HA -0.171 3.949 4.120 0.000 0.000 0.260 451 V C 0.402 176.152 176.094 -0.574 0.000 1.098 451 V CA 1.191 63.290 62.300 -0.335 0.000 1.121 451 V CB -0.858 30.734 31.823 -0.385 0.000 0.714 451 V HN 0.217 nan 8.190 nan 0.000 0.487 452 F N -0.332 119.641 119.950 0.039 0.000 2.769 452 F HA 0.680 5.207 4.527 0.000 0.000 0.358 452 F C 0.739 176.549 175.800 0.017 0.000 1.285 452 F CA 0.264 58.283 58.000 0.033 0.000 1.199 452 F CB 1.395 40.419 39.000 0.041 0.000 1.558 452 F HN -0.064 nan 8.300 nan 0.000 0.583 453 G N -0.101 108.771 108.800 0.119 0.000 2.935 453 G HA2 0.308 4.268 3.960 0.000 0.000 0.213 453 G HA3 0.308 4.268 3.960 0.000 0.000 0.213 453 G C 0.433 175.342 174.900 0.015 0.000 0.984 453 G CA 0.138 45.282 45.100 0.073 0.000 0.790 453 G HN 1.283 nan 8.290 nan 0.000 0.538 454 G N -0.899 107.892 108.800 -0.015 0.000 2.901 454 G HA2 0.147 4.108 3.960 0.000 0.000 0.654 454 G HA3 0.147 4.108 3.960 0.000 0.000 0.654 454 G C 0.186 175.028 174.900 -0.096 0.000 1.550 454 G CA -0.135 44.922 45.100 -0.071 0.000 0.978 454 G HN 1.376 nan 8.290 nan 0.000 0.566 455 V N 2.437 122.243 119.914 -0.180 0.000 2.673 455 V HA 0.490 4.610 4.120 0.000 0.000 0.303 455 V C 1.019 177.040 176.094 -0.121 0.000 1.046 455 V CA 1.305 63.452 62.300 -0.254 0.000 1.126 455 V CB 0.544 31.980 31.823 -0.644 0.000 0.934 455 V HN 1.066 nan 8.190 nan 0.000 0.487 456 R N 3.641 124.102 120.500 -0.064 0.000 2.561 456 R HA 0.739 5.079 4.340 0.000 0.000 0.266 456 R C -0.864 175.253 176.300 -0.306 0.000 1.091 456 R CA -0.719 55.321 56.100 -0.101 0.000 0.927 456 R CB 1.387 31.630 30.300 -0.095 0.000 1.240 456 R HN 0.661 nan 8.270 nan 0.000 0.449 457 A N 2.241 124.674 122.820 -0.644 0.000 2.366 457 A HA 0.652 4.973 4.320 0.000 0.000 0.249 457 A C -0.488 176.744 177.584 -0.587 0.000 1.084 457 A CA -0.455 50.797 52.037 -1.309 0.000 0.794 457 A CB 0.267 18.262 19.000 -1.676 0.000 1.034 457 A HN 0.699 nan 8.150 nan 0.000 0.491 458 R N 0.326 120.552 120.500 -0.456 0.000 2.912 458 R HA 0.465 4.805 4.340 0.000 0.000 0.278 458 R C -0.580 175.616 176.300 -0.173 0.000 1.533 458 R CA 0.081 56.041 56.100 -0.235 0.000 1.061 458 R CB 0.584 30.800 30.300 -0.139 0.000 1.313 458 R HN 0.805 nan 8.270 nan 0.000 0.443 459 S N 1.856 117.463 115.700 -0.155 0.000 3.829 459 S HA -0.137 4.333 4.470 0.000 0.000 0.461 459 S C -0.128 174.420 174.600 -0.086 0.000 0.849 459 S CA 0.462 58.605 58.200 -0.095 0.000 1.323 459 S CB -0.765 62.402 63.200 -0.055 0.000 0.872 459 S HN 0.507 nan 8.310 nan 0.000 0.613 460 Q N 1.185 120.918 119.800 -0.112 0.000 2.260 460 Q HA 0.255 4.595 4.340 0.000 0.000 0.238 460 Q C 0.257 176.263 176.000 0.010 0.000 0.948 460 Q CA -0.563 55.211 55.803 -0.048 0.000 0.895 460 Q CB 0.597 29.286 28.738 -0.083 0.000 1.218 460 Q HN 0.541 nan 8.270 nan 0.000 0.470 461 D N 2.080 122.515 120.400 0.058 0.000 2.383 461 D HA 0.022 4.662 4.640 0.000 0.000 0.245 461 D C 0.860 177.196 176.300 0.060 0.000 1.263 461 D CA 0.039 54.072 54.000 0.055 0.000 0.936 461 D CB 0.281 41.125 40.800 0.073 0.000 1.053 461 D HN 0.452 nan 8.370 nan 0.000 0.507 462 L N 2.447 123.691 121.223 0.035 0.000 2.551 462 L HA -0.124 4.216 4.340 0.000 0.000 0.230 462 L C 1.106 177.995 176.870 0.031 0.000 1.163 462 L CA 0.618 55.477 54.840 0.032 0.000 0.826 462 L CB -0.142 41.924 42.059 0.011 0.000 0.943 462 L HN 0.291 nan 8.230 nan 0.000 0.452 463 D N 0.407 120.829 120.400 0.036 0.000 2.366 463 D HA 0.101 4.741 4.640 0.000 0.000 0.205 463 D C 1.155 177.479 176.300 0.039 0.000 1.022 463 D CA 0.300 54.317 54.000 0.028 0.000 0.868 463 D CB 0.342 41.157 40.800 0.026 0.000 0.953 463 D HN 0.193 nan 8.370 nan 0.000 0.514 464 A N 1.828 124.691 122.820 0.072 0.000 2.473 464 A HA 0.168 4.488 4.320 0.000 0.000 0.282 464 A C 1.548 179.178 177.584 0.076 0.000 1.163 464 A CA -0.200 51.902 52.037 0.108 0.000 0.827 464 A CB -0.624 18.475 19.000 0.165 0.000 1.098 464 A HN 0.300 nan 8.150 nan 0.000 0.515 465 I N -1.430 119.131 120.570 -0.014 0.000 2.830 465 I HA -0.027 4.143 4.170 0.000 0.000 0.263 465 I C 0.977 176.942 176.117 -0.253 0.000 1.230 465 I CA 0.604 61.788 61.300 -0.192 0.000 1.480 465 I CB -0.034 37.741 38.000 -0.375 0.000 1.095 465 I HN 0.711 nan 8.210 nan 0.000 0.455 466 W N 2.683 124.027 121.300 0.073 0.000 3.239 466 W HA 0.298 4.958 4.660 0.000 0.000 0.368 466 W C 1.125 177.720 176.519 0.126 0.000 1.154 466 W CA -0.904 56.489 57.345 0.080 0.000 1.860 466 W CB 0.139 29.676 29.460 0.129 0.000 1.094 466 W HN 0.008 nan 8.180 nan 0.000 0.643 467 R N 1.547 122.237 120.500 0.317 0.000 2.638 467 R HA 0.391 4.731 4.340 0.000 0.000 0.268 467 R C 0.356 176.748 176.300 0.155 0.000 1.006 467 R CA 1.476 57.794 56.100 0.364 0.000 1.088 467 R CB 0.176 30.696 30.300 0.367 0.000 0.950 467 R HN 0.128 nan 8.270 nan 0.000 0.419 468 G N 2.291 111.085 108.800 -0.009 0.000 2.324 468 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 468 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 468 G C -2.063 172.237 174.900 -1.000 0.000 1.297 468 G CA -0.769 43.738 45.100 -0.989 0.000 0.853 468 G HN 0.507 nan 8.290 nan 0.000 0.535 469 F N 1.328 120.506 119.950 -1.286 0.000 2.385 469 F HA 0.759 5.286 4.527 0.000 0.000 0.360 469 F C -0.744 174.817 175.800 -0.398 0.000 1.122 469 F CA -1.179 56.378 58.000 -0.738 0.000 1.090 469 F CB 0.797 39.361 39.000 -0.726 0.000 1.150 469 F HN 0.383 nan 8.300 nan 0.000 0.472 470 Y N 7.065 127.052 120.300 -0.522 0.000 2.308 470 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 470 Y C 0.453 176.130 175.900 -0.372 0.000 1.111 470 Y CA -0.683 57.190 58.100 -0.378 0.000 1.179 470 Y CB 0.862 39.121 38.460 -0.335 0.000 1.201 470 Y HN 0.535 nan 8.280 nan 0.000 0.483 471 I N -0.495 120.027 120.570 -0.079 0.000 3.509 471 I HA 1.063 5.233 4.170 0.000 0.000 0.311 471 I C -1.298 174.840 176.117 0.035 0.000 1.178 471 I CA -1.700 59.602 61.300 0.003 0.000 0.963 471 I CB 2.240 40.267 38.000 0.045 0.000 1.352 471 I HN 0.498 nan 8.210 nan 0.000 0.482 472 A N -0.004 122.872 122.820 0.093 0.000 2.555 472 A HA 0.618 4.938 4.320 0.000 0.000 0.297 472 A C 0.145 177.842 177.584 0.188 0.000 1.060 472 A CA -0.061 52.051 52.037 0.126 0.000 0.710 472 A CB 1.006 20.088 19.000 0.137 0.000 1.282 472 A HN 1.139 nan 8.150 nan 0.000 0.399 473 G N 0.201 109.093 108.800 0.154 0.000 2.443 473 G HA2 0.067 4.027 3.960 0.000 0.000 0.219 473 G HA3 0.067 4.027 3.960 0.000 0.000 0.219 473 G C 0.286 175.377 174.900 0.318 0.000 1.131 473 G CA 1.219 46.435 45.100 0.193 0.000 0.775 473 G HN 0.740 nan 8.290 nan 0.000 0.547 474 D N 0.309 120.838 120.400 0.215 0.000 2.396 474 D HA 0.239 4.879 4.640 0.000 0.000 0.225 474 D C -0.911 175.428 176.300 0.066 0.000 1.121 474 D CA -2.630 51.452 54.000 0.138 0.000 0.853 474 D CB 1.838 42.685 40.800 0.077 0.000 1.043 474 D HN 0.004 nan 8.370 nan 0.000 0.500 475 P HA -0.246 nan 4.420 nan 0.000 0.217 475 P C 1.061 178.295 177.300 -0.109 0.000 1.148 475 P CA 1.151 63.994 63.100 -0.428 0.000 0.834 475 P CB 0.208 31.326 31.700 -0.971 0.000 0.783 476 A N -0.587 122.182 122.820 -0.085 0.000 1.972 476 A HA -0.145 4.175 4.320 0.000 0.000 0.219 476 A C 2.200 179.808 177.584 0.041 0.000 1.169 476 A CA 1.388 53.389 52.037 -0.059 0.000 0.635 476 A CB -1.409 17.537 19.000 -0.090 0.000 0.810 476 A HN 0.217 nan 8.150 nan 0.000 0.446 477 L N -0.945 120.322 121.223 0.074 0.000 2.209 477 L HA 0.192 4.532 4.340 0.000 0.000 0.207 477 L C 2.563 179.575 176.870 0.236 0.000 1.094 477 L CA 1.697 56.616 54.840 0.131 0.000 0.790 477 L CB -0.580 41.560 42.059 0.135 0.000 0.932 477 L HN 0.291 nan 8.230 nan 0.000 0.447 478 A N -1.428 121.516 122.820 0.207 0.000 1.929 478 A HA -0.252 4.068 4.320 0.000 0.000 0.216 478 A C 2.244 179.969 177.584 0.236 0.000 1.176 478 A CA 1.437 53.610 52.037 0.227 0.000 0.628 478 A CB -1.122 17.996 19.000 0.197 0.000 0.816 478 A HN 0.555 nan 8.150 nan 0.000 0.444 479 Y N 1.115 121.434 120.300 0.032 0.000 2.241 479 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 479 Y C 2.382 178.255 175.900 -0.045 0.000 1.166 479 Y CA 1.272 59.367 58.100 -0.009 0.000 1.203 479 Y CB -0.547 37.886 38.460 -0.045 0.000 0.977 479 Y HN 0.276 nan 8.280 nan 0.000 0.529 480 G N -1.483 107.367 108.800 0.083 0.000 2.462 480 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 480 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 480 G C 0.886 175.556 174.900 -0.384 0.000 1.121 480 G CA 1.036 46.011 45.100 -0.207 0.000 0.758 480 G HN 0.570 nan 8.290 nan 0.000 0.559 481 Y N 0.132 120.387 120.300 -0.075 0.000 2.468 481 Y HA 0.522 5.072 4.550 0.000 0.000 0.268 481 Y C 1.923 177.751 175.900 -0.121 0.000 1.177 481 Y CA -0.328 57.709 58.100 -0.105 0.000 1.265 481 Y CB 0.360 38.730 38.460 -0.150 0.000 1.103 481 Y HN 0.170 nan 8.280 nan 0.000 0.522 482 A N 1.707 124.486 122.820 -0.070 0.000 3.074 482 A HA 0.345 4.665 4.320 0.000 0.000 0.251 482 A C 0.218 177.739 177.584 -0.106 0.000 1.695 482 A CA -0.160 51.801 52.037 -0.125 0.000 1.343 482 A CB -1.106 17.721 19.000 -0.287 0.000 1.078 482 A HN 0.565 nan 8.150 nan 0.000 0.644 483 Q N -0.926 118.867 119.800 -0.011 0.000 2.685 483 Q HA 0.401 4.741 4.340 0.000 0.000 0.301 483 Q C -1.706 174.311 176.000 0.028 0.000 0.924 483 Q CA -1.187 54.613 55.803 -0.006 0.000 0.755 483 Q CB 0.666 29.374 28.738 -0.050 0.000 1.470 483 Q HN 0.183 nan 8.270 nan 0.000 0.434 484 D N 0.512 120.898 120.400 -0.024 0.000 2.361 484 D HA 0.047 4.687 4.640 0.000 0.000 0.239 484 D C -0.155 176.084 176.300 -0.101 0.000 1.200 484 D CA 0.196 54.123 54.000 -0.121 0.000 0.915 484 D CB 0.884 41.610 40.800 -0.122 0.000 1.170 484 D HN 0.522 nan 8.370 nan 0.000 0.444 485 Q N -0.289 119.423 119.800 -0.145 0.000 2.110 485 Q HA 0.126 4.466 4.340 0.000 0.000 0.232 485 Q C -0.657 175.293 176.000 -0.084 0.000 0.810 485 Q CA -0.128 55.623 55.803 -0.085 0.000 1.083 485 Q CB 0.757 29.467 28.738 -0.047 0.000 1.193 485 Q HN 0.470 nan 8.270 nan 0.000 0.471 486 E N -0.355 119.785 120.200 -0.101 0.000 2.400 486 E HA 0.273 4.623 4.350 0.000 0.000 0.285 486 E C -3.005 173.548 176.600 -0.078 0.000 1.005 486 E CA -2.021 54.331 56.400 -0.079 0.000 0.816 486 E CB 0.916 30.569 29.700 -0.079 0.000 1.220 486 E HN -0.191 nan 8.360 nan 0.000 0.426 487 P HA -0.098 nan 4.420 nan 0.000 0.266 487 P C -0.535 176.736 177.300 -0.047 0.000 1.180 487 P CA 0.358 63.431 63.100 -0.044 0.000 0.765 487 P CB 0.695 32.376 31.700 -0.032 0.000 0.806 488 D N 1.274 121.652 120.400 -0.038 0.000 2.478 488 D HA 0.288 4.928 4.640 0.000 0.000 0.269 488 D C 1.177 177.465 176.300 -0.020 0.000 1.232 488 D CA -0.353 53.628 54.000 -0.032 0.000 1.059 488 D CB 0.383 41.170 40.800 -0.022 0.000 1.104 488 D HN 0.269 nan 8.370 nan 0.000 0.566 489 A N 0.146 122.958 122.820 -0.013 0.000 2.272 489 A HA -0.064 4.256 4.320 0.000 0.000 0.213 489 A C 0.896 178.477 177.584 -0.005 0.000 1.183 489 A CA 0.981 53.014 52.037 -0.008 0.000 0.719 489 A CB -0.515 18.484 19.000 -0.002 0.000 0.771 489 A HN 0.487 nan 8.150 nan 0.000 0.484 490 R N -2.397 118.099 120.500 -0.006 0.000 2.559 490 R HA 0.328 4.668 4.340 0.000 0.000 0.448 490 R C 0.908 177.204 176.300 -0.007 0.000 0.953 490 R CA 0.243 56.340 56.100 -0.004 0.000 1.086 490 R CB -0.089 30.211 30.300 -0.000 0.000 1.491 490 R HN 0.526 nan 8.270 nan 0.000 0.597 491 G N 1.414 110.208 108.800 -0.011 0.000 2.189 491 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 491 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 491 G C 0.381 175.272 174.900 -0.014 0.000 0.975 491 G CA 0.261 45.353 45.100 -0.013 0.000 0.644 491 G HN 0.312 nan 8.290 nan 0.000 0.537 492 R N -0.178 120.315 120.500 -0.012 0.000 2.811 492 R HA 0.398 4.738 4.340 0.000 0.000 0.265 492 R C 0.263 176.551 176.300 -0.020 0.000 1.026 492 R CA 0.384 56.478 56.100 -0.011 0.000 1.142 492 R CB 0.138 30.435 30.300 -0.005 0.000 1.027 492 R HN 0.215 nan 8.270 nan 0.000 0.465 493 I N 4.375 124.935 120.570 -0.016 0.000 2.700 493 I HA 0.059 4.229 4.170 0.000 0.000 0.272 493 I C 0.023 176.132 176.117 -0.013 0.000 1.293 493 I CA -0.455 60.831 61.300 -0.025 0.000 0.989 493 I CB 0.600 38.584 38.000 -0.027 0.000 1.301 493 I HN 0.663 nan 8.210 nan 0.000 0.525 494 R N 2.832 123.329 120.500 -0.004 0.000 2.615 494 R HA 0.310 4.650 4.340 0.000 0.000 0.270 494 R C -0.106 176.200 176.300 0.011 0.000 1.081 494 R CA -0.472 55.636 56.100 0.012 0.000 1.154 494 R CB 0.542 30.859 30.300 0.029 0.000 1.063 494 R HN 0.421 nan 8.270 nan 0.000 0.519 495 N N 0.068 118.775 118.700 0.013 0.000 2.482 495 N HA 0.141 4.881 4.740 0.000 0.000 0.260 495 N C 0.175 175.692 175.510 0.012 0.000 1.236 495 N CA -0.100 52.944 53.050 -0.010 0.000 0.938 495 N CB 0.474 38.953 38.487 -0.013 0.000 1.128 495 N HN 0.729 nan 8.380 nan 0.000 0.448 496 G N -1.082 107.704 108.800 -0.024 0.000 2.849 496 G HA2 0.697 4.657 3.960 0.000 0.000 0.174 496 G HA3 0.697 4.657 3.960 0.000 0.000 0.174 496 G C -1.219 173.667 174.900 -0.023 0.000 1.370 496 G CA -0.231 44.874 45.100 0.009 0.000 1.040 496 G HN 0.875 nan 8.290 nan 0.000 0.582 497 A N -1.423 121.359 122.820 -0.064 0.000 2.515 497 A HA 0.720 5.040 4.320 0.000 0.000 0.296 497 A C -1.193 176.370 177.584 -0.035 0.000 1.094 497 A CA -0.557 51.457 52.037 -0.038 0.000 0.718 497 A CB 1.354 20.304 19.000 -0.084 0.000 1.307 497 A HN 0.540 nan 8.150 nan 0.000 0.408 498 L N 1.498 122.763 121.223 0.071 0.000 2.275 498 L HA 0.443 4.783 4.340 0.000 0.000 0.288 498 L C -1.252 175.755 176.870 0.229 0.000 1.046 498 L CA -0.741 54.196 54.840 0.161 0.000 0.805 498 L CB 1.289 43.486 42.059 0.229 0.000 1.193 498 L HN 0.548 nan 8.230 nan 0.000 0.426 499 L N 4.497 125.875 121.223 0.259 0.000 2.329 499 L HA 0.465 4.805 4.340 0.000 0.000 0.279 499 L C -0.038 177.029 176.870 0.329 0.000 1.014 499 L CA -0.286 54.703 54.840 0.249 0.000 0.814 499 L CB 1.745 43.917 42.059 0.189 0.000 1.257 499 L HN 0.435 nan 8.230 nan 0.000 0.424 500 R N 2.138 122.819 120.500 0.301 0.000 2.221 500 R HA 0.554 4.894 4.340 0.000 0.000 0.327 500 R C -0.983 175.509 176.300 0.320 0.000 1.033 500 R CA -0.604 55.681 56.100 0.309 0.000 0.887 500 R CB 1.184 31.727 30.300 0.405 0.000 1.057 500 R HN 0.302 nan 8.270 nan 0.000 0.455 501 V N 4.982 124.974 119.914 0.130 0.000 2.407 501 V HA 0.277 4.397 4.120 0.000 0.000 0.278 501 V C -0.703 175.348 176.094 -0.072 0.000 1.037 501 V CA -0.535 61.821 62.300 0.093 0.000 0.900 501 V CB 0.591 32.467 31.823 0.088 0.000 0.983 501 V HN 0.562 nan 8.190 nan 0.000 0.459 502 Y N 3.379 123.689 120.300 0.018 0.000 2.429 502 Y HA 0.725 5.276 4.550 0.000 0.000 0.342 502 Y C 0.200 176.137 175.900 0.062 0.000 1.004 502 Y CA -0.910 57.215 58.100 0.042 0.000 1.075 502 Y CB 2.168 40.631 38.460 0.005 0.000 1.214 502 Y HN 0.536 nan 8.280 nan 0.000 0.455 503 V N -0.345 119.724 119.914 0.257 0.000 3.126 503 V HA 0.781 4.901 4.120 0.000 0.000 0.314 503 V C -3.066 173.190 176.094 0.269 0.000 1.138 503 V CA -3.520 58.933 62.300 0.255 0.000 1.034 503 V CB 2.117 34.077 31.823 0.228 0.000 1.075 503 V HN 0.466 nan 8.190 nan 0.000 0.442 504 P HA 0.364 nan 4.420 nan 0.000 0.276 504 P C 0.424 177.651 177.300 -0.122 0.000 1.235 504 P CA -0.225 62.716 63.100 -0.266 0.000 0.772 504 P CB 0.696 32.259 31.700 -0.227 0.000 0.871 505 R N 2.525 122.923 120.500 -0.169 0.000 2.139 505 R HA -0.155 4.185 4.340 0.000 0.000 0.243 505 R C 1.609 177.870 176.300 -0.064 0.000 1.145 505 R CA 2.072 58.115 56.100 -0.094 0.000 0.976 505 R CB -0.460 29.786 30.300 -0.089 0.000 0.866 505 R HN 0.572 nan 8.270 nan 0.000 0.449 506 S N -0.549 115.104 115.700 -0.078 0.000 2.653 506 S HA -0.067 4.403 4.470 0.000 0.000 0.233 506 S C 1.374 175.980 174.600 0.010 0.000 0.970 506 S CA 0.988 59.166 58.200 -0.038 0.000 0.947 506 S CB 0.044 63.213 63.200 -0.052 0.000 0.771 506 S HN 0.378 nan 8.310 nan 0.000 0.538 507 S N 0.048 115.778 115.700 0.050 0.000 2.559 507 S HA 0.327 4.797 4.470 0.000 0.000 0.226 507 S C 1.397 176.148 174.600 0.252 0.000 1.000 507 S CA -0.391 57.892 58.200 0.140 0.000 0.948 507 S CB -0.588 62.723 63.200 0.185 0.000 0.870 507 S HN 0.447 nan 8.310 nan 0.000 0.497 508 L N 1.323 122.619 121.223 0.122 0.000 2.129 508 L HA -0.027 4.313 4.340 0.000 0.000 0.212 508 L C -0.826 176.124 176.870 0.133 0.000 1.087 508 L CA 1.347 56.229 54.840 0.069 0.000 0.757 508 L CB -1.602 40.416 42.059 -0.068 0.000 0.896 508 L HN 0.291 nan 8.230 nan 0.000 0.434 509 P HA -0.138 nan 4.420 nan 0.000 0.219 509 P C 1.281 178.572 177.300 -0.015 0.000 1.146 509 P CA 1.498 64.606 63.100 0.013 0.000 0.808 509 P CB -0.086 31.633 31.700 0.031 0.000 0.779 510 G N -2.462 106.399 108.800 0.101 0.000 3.042 510 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 510 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 510 G C -0.080 174.846 174.900 0.044 0.000 1.166 510 G CA -0.158 45.034 45.100 0.153 0.000 0.767 510 G HN 0.128 nan 8.290 nan 0.000 0.546 511 F N 0.965 120.760 119.950 -0.258 0.000 2.424 511 F HA 0.553 5.080 4.527 0.000 0.000 0.356 511 F C -0.059 175.440 175.800 -0.502 0.000 1.110 511 F CA -0.862 56.917 58.000 -0.368 0.000 1.161 511 F CB 0.684 39.359 39.000 -0.542 0.000 1.115 511 F HN -0.014 nan 8.300 nan 0.000 0.507 512 Y N 1.851 122.082 120.300 -0.115 0.000 2.659 512 Y HA 0.783 5.333 4.550 0.000 0.000 0.333 512 Y C -0.316 175.590 175.900 0.010 0.000 1.064 512 Y CA -1.563 56.529 58.100 -0.013 0.000 1.141 512 Y CB 1.737 40.173 38.460 -0.040 0.000 1.316 512 Y HN 0.442 nan 8.280 nan 0.000 0.509 513 R N -0.699 119.947 120.500 0.243 0.000 2.668 513 R HA 0.813 5.153 4.340 0.000 0.000 0.272 513 R C -1.538 174.848 176.300 0.144 0.000 1.019 513 R CA -0.853 55.363 56.100 0.193 0.000 0.894 513 R CB 2.134 32.581 30.300 0.244 0.000 1.228 513 R HN 0.644 nan 8.270 nan 0.000 0.460 514 T N -0.697 113.921 114.554 0.108 0.000 2.864 514 T HA 0.329 4.679 4.350 0.000 0.000 0.299 514 T C -0.015 174.723 174.700 0.063 0.000 1.166 514 T CA -0.623 61.524 62.100 0.079 0.000 1.007 514 T CB 2.080 70.989 68.868 0.068 0.000 1.219 514 T HN 0.554 nan 8.240 nan 0.000 0.506 515 S N 1.047 116.776 115.700 0.049 0.000 2.503 515 S HA 0.334 4.804 4.470 0.000 0.000 0.217 515 S C 0.790 175.406 174.600 0.028 0.000 0.999 515 S CA -0.219 58.003 58.200 0.037 0.000 0.914 515 S CB -0.288 62.931 63.200 0.032 0.000 0.782 515 S HN 0.518 nan 8.310 nan 0.000 0.520 516 L N 2.407 123.648 121.223 0.030 0.000 2.473 516 L HA 0.161 4.501 4.340 0.000 0.000 0.268 516 L C 1.290 178.163 176.870 0.006 0.000 1.215 516 L CA -0.396 54.457 54.840 0.022 0.000 0.823 516 L CB 0.063 42.143 42.059 0.035 0.000 1.099 516 L HN 0.190 nan 8.230 nan 0.000 0.483 517 T N -1.195 113.352 114.554 -0.011 0.000 2.788 517 T HA 0.320 4.670 4.350 0.000 0.000 0.280 517 T C 0.712 175.360 174.700 -0.087 0.000 0.984 517 T CA -0.849 61.225 62.100 -0.044 0.000 0.972 517 T CB 1.025 69.865 68.868 -0.046 0.000 1.039 517 T HN 0.217 nan 8.240 nan 0.000 0.530 518 L N 0.723 121.833 121.223 -0.190 0.000 2.568 518 L HA 0.544 4.884 4.340 0.000 0.000 0.187 518 L C 1.858 178.385 176.870 -0.570 0.000 1.489 518 L CA 0.391 54.979 54.840 -0.420 0.000 3.061 518 L CB -1.772 39.935 42.059 -0.586 0.000 2.895 518 L HN 1.039 nan 8.230 nan 0.000 0.999 519 A N 0.678 122.873 122.820 -1.042 0.000 2.116 519 A HA 0.248 4.568 4.320 0.000 0.000 0.327 519 A C 0.310 177.781 177.584 -0.187 0.000 0.883 519 A CA 1.065 52.594 52.037 -0.848 0.000 1.423 519 A CB -1.600 17.085 19.000 -0.526 0.000 0.662 519 A HN 1.148 nan 8.150 nan 0.000 0.285 520 A N 3.932 126.847 122.820 0.158 0.000 2.448 520 A HA 0.533 4.853 4.320 0.000 0.000 0.288 520 A C -1.701 176.049 177.584 0.277 0.000 0.931 520 A CA -0.189 51.960 52.037 0.187 0.000 0.739 520 A CB -0.017 19.023 19.000 0.067 0.000 1.037 520 A HN 0.571 nan 8.150 nan 0.000 0.361 521 P HA -0.222 nan 4.420 nan 0.000 0.220 521 P C 1.129 178.494 177.300 0.109 0.000 1.144 521 P CA 1.860 65.041 63.100 0.135 0.000 0.800 521 P CB 0.120 31.868 31.700 0.081 0.000 0.772 522 E N 0.783 121.042 120.200 0.100 0.000 2.107 522 E HA -0.115 4.235 4.350 0.000 0.000 0.191 522 E C 1.920 178.576 176.600 0.093 0.000 0.982 522 E CA 1.497 57.941 56.400 0.073 0.000 0.809 522 E CB -1.141 28.591 29.700 0.053 0.000 0.756 522 E HN 0.210 nan 8.360 nan 0.000 0.459 523 A N 1.602 124.510 122.820 0.146 0.000 1.975 523 A HA 0.348 4.668 4.320 0.000 0.000 0.215 523 A C 2.456 180.206 177.584 0.277 0.000 1.170 523 A CA 1.306 53.456 52.037 0.188 0.000 0.656 523 A CB -0.441 18.662 19.000 0.172 0.000 0.821 523 A HN 0.366 nan 8.150 nan 0.000 0.449 524 A N 0.090 123.100 122.820 0.317 0.000 1.851 524 A HA 0.041 4.361 4.320 0.000 0.000 0.216 524 A C 2.440 180.008 177.584 -0.028 0.000 1.195 524 A CA 2.101 54.192 52.037 0.090 0.000 0.622 524 A CB -1.556 17.440 19.000 -0.006 0.000 0.831 524 A HN 0.764 nan 8.150 nan 0.000 0.444 525 G N -0.630 108.169 108.800 -0.002 0.000 2.440 525 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 525 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 525 G C 1.480 176.360 174.900 -0.033 0.000 1.154 525 G CA 1.559 46.641 45.100 -0.030 0.000 0.767 525 G HN 0.572 nan 8.290 nan 0.000 0.552 526 E N 0.367 120.569 120.200 0.003 0.000 2.106 526 E HA -0.050 4.300 4.350 0.000 0.000 0.192 526 E C 2.593 179.175 176.600 -0.030 0.000 0.984 526 E CA 0.784 57.183 56.400 -0.002 0.000 0.806 526 E CB -0.455 29.262 29.700 0.029 0.000 0.750 526 E HN 0.207 nan 8.360 nan 0.000 0.458 527 V N 1.192 121.098 119.914 -0.013 0.000 2.427 527 V HA -0.206 3.914 4.120 0.000 0.000 0.248 527 V C 2.076 178.048 176.094 -0.204 0.000 1.051 527 V CA 2.103 64.363 62.300 -0.068 0.000 1.048 527 V CB -0.508 31.328 31.823 0.021 0.000 0.666 527 V HN 0.309 nan 8.190 nan 0.000 0.456 528 E N -0.042 120.038 120.200 -0.200 0.000 2.106 528 E HA -0.238 4.112 4.350 0.000 0.000 0.192 528 E C 2.394 178.858 176.600 -0.226 0.000 0.984 528 E CA 1.032 57.282 56.400 -0.250 0.000 0.806 528 E CB -0.201 29.386 29.700 -0.188 0.000 0.750 528 E HN 0.474 nan 8.360 nan 0.000 0.458 529 R N 0.992 121.399 120.500 -0.155 0.000 2.083 529 R HA -0.164 4.176 4.340 0.000 0.000 0.237 529 R C 2.268 178.465 176.300 -0.172 0.000 1.137 529 R CA 1.169 57.196 56.100 -0.123 0.000 0.951 529 R CB -0.145 30.113 30.300 -0.070 0.000 0.851 529 R HN 0.135 nan 8.270 nan 0.000 0.434 530 L N -0.019 121.069 121.223 -0.226 0.000 2.023 530 L HA -0.148 4.192 4.340 0.000 0.000 0.205 530 L C 2.370 178.795 176.870 -0.741 0.000 1.073 530 L CA 0.667 55.297 54.840 -0.350 0.000 0.745 530 L CB -0.405 41.490 42.059 -0.274 0.000 0.900 530 L HN 0.158 nan 8.230 nan 0.000 0.435 531 I N 0.281 120.399 120.570 -0.753 0.000 2.335 531 I HA -0.202 3.968 4.170 0.000 0.000 0.251 531 I C 1.797 177.561 176.117 -0.589 0.000 1.129 531 I CA 1.563 62.365 61.300 -0.829 0.000 1.402 531 I CB -0.957 36.579 38.000 -0.773 0.000 1.069 531 I HN 0.480 nan 8.210 nan 0.000 0.424 532 G N -0.487 108.065 108.800 -0.412 0.000 2.175 532 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 532 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 532 G C 0.299 175.149 174.900 -0.083 0.000 0.982 532 G CA 0.452 45.438 45.100 -0.189 0.000 0.641 532 G HN 0.817 nan 8.290 nan 0.000 0.527 533 H N -2.764 116.225 119.070 -0.135 0.000 2.981 533 H HA 0.714 5.270 4.556 0.000 0.000 0.327 533 H C -3.326 171.925 175.328 -0.128 0.000 1.342 533 H CA -1.733 54.249 56.048 -0.111 0.000 1.123 533 H CB 0.107 29.812 29.762 -0.096 0.000 1.851 533 H HN 0.115 nan 8.280 nan 0.000 0.531 534 P HA 0.090 nan 4.420 nan 0.000 0.269 534 P C 0.018 177.332 177.300 0.024 0.000 1.215 534 P CA -0.388 62.711 63.100 -0.002 0.000 0.780 534 P CB 0.677 32.371 31.700 -0.009 0.000 0.898 535 L N 3.504 124.639 121.223 -0.146 0.000 2.476 535 L HA 0.206 4.546 4.340 0.000 0.000 0.264 535 L C -1.406 175.398 176.870 -0.111 0.000 1.224 535 L CA -1.487 53.227 54.840 -0.210 0.000 0.821 535 L CB -0.208 41.573 42.059 -0.464 0.000 1.101 535 L HN 0.352 nan 8.230 nan 0.000 0.488 536 P HA 0.113 nan 4.420 nan 0.000 0.275 536 P C -0.828 176.461 177.300 -0.018 0.000 1.266 536 P CA -0.482 62.562 63.100 -0.093 0.000 0.793 536 P CB 0.653 32.349 31.700 -0.007 0.000 1.074 537 L N 0.826 122.013 121.223 -0.060 0.000 2.439 537 L HA 0.151 4.491 4.340 0.000 0.000 0.269 537 L C 1.785 178.667 176.870 0.020 0.000 1.179 537 L CA -0.163 54.657 54.840 -0.034 0.000 0.828 537 L CB -0.004 41.973 42.059 -0.136 0.000 1.106 537 L HN 0.381 nan 8.230 nan 0.000 0.467 538 R N 1.746 122.286 120.500 0.067 0.000 2.151 538 R HA 0.403 4.743 4.340 0.000 0.000 0.121 538 R C 0.311 176.602 176.300 -0.014 0.000 1.786 538 R CA -0.223 55.883 56.100 0.011 0.000 1.534 538 R CB -0.485 29.775 30.300 -0.067 0.000 1.290 538 R HN 0.413 nan 8.270 nan 0.000 0.464 539 L N 3.474 124.694 121.223 -0.005 0.000 2.873 539 L HA 0.160 4.500 4.340 0.000 0.000 0.236 539 L C -0.916 175.932 176.870 -0.036 0.000 1.375 539 L CA -0.152 54.676 54.840 -0.020 0.000 1.239 539 L CB -0.764 41.293 42.059 -0.002 0.000 1.603 539 L HN 0.430 nan 8.230 nan 0.000 0.430 540 D N -0.810 119.527 120.400 -0.104 0.000 2.639 540 D HA 0.740 5.380 4.640 0.000 0.000 0.271 540 D C -0.985 175.099 176.300 -0.360 0.000 1.254 540 D CA -0.622 53.273 54.000 -0.175 0.000 0.810 540 D CB 1.554 42.334 40.800 -0.034 0.000 1.351 540 D HN -0.028 nan 8.370 nan 0.000 0.427 541 A N -0.574 121.952 122.820 -0.490 0.000 2.556 541 A HA 0.787 5.107 4.320 0.000 0.000 0.294 541 A C -1.704 175.693 177.584 -0.312 0.000 1.091 541 A CA -0.767 50.931 52.037 -0.566 0.000 0.704 541 A CB 1.448 19.774 19.000 -1.125 0.000 1.300 541 A HN 0.645 nan 8.150 nan 0.000 0.406 542 I N 0.049 120.481 120.570 -0.229 0.000 2.647 542 I HA 0.703 4.873 4.170 0.000 0.000 0.295 542 I C -0.634 175.438 176.117 -0.074 0.000 1.078 542 I CA 0.234 61.482 61.300 -0.086 0.000 1.048 542 I CB 2.480 40.475 38.000 -0.009 0.000 1.239 542 I HN 0.594 nan 8.210 nan 0.000 0.421 543 T N 5.219 119.777 114.554 0.007 0.000 2.841 543 T HA 0.917 5.267 4.350 0.000 0.000 0.283 543 T C -0.409 174.338 174.700 0.079 0.000 1.000 543 T CA -0.583 61.556 62.100 0.065 0.000 0.977 543 T CB 1.537 70.527 68.868 0.203 0.000 0.979 543 T HN 0.983 nan 8.240 nan 0.000 0.446 544 G N 2.536 111.368 108.800 0.053 0.000 2.523 544 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 544 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 544 G C -3.440 171.474 174.900 0.023 0.000 1.450 544 G CA -1.129 43.995 45.100 0.040 0.000 0.790 544 G HN 0.412 nan 8.290 nan 0.000 0.496 545 P HA 0.075 nan 4.420 nan 0.000 0.264 545 P C 0.974 178.269 177.300 -0.008 0.000 1.183 545 P CA 0.212 63.318 63.100 0.010 0.000 0.763 545 P CB 0.782 32.485 31.700 0.006 0.000 0.807 546 E N 3.213 123.415 120.200 0.003 0.000 2.153 546 E HA -0.194 4.156 4.350 0.000 0.000 0.194 546 E C -0.163 176.417 176.600 -0.035 0.000 0.988 546 E CA 1.046 57.441 56.400 -0.007 0.000 0.811 546 E CB 0.010 29.727 29.700 0.028 0.000 0.746 546 E HN 0.596 nan 8.360 nan 0.000 0.466 547 E N -0.516 119.670 120.200 -0.024 0.000 2.429 547 E HA 0.168 4.518 4.350 0.000 0.000 0.280 547 E C -1.173 175.417 176.600 -0.017 0.000 1.068 547 E CA -0.969 55.413 56.400 -0.030 0.000 0.837 547 E CB 0.134 29.818 29.700 -0.027 0.000 1.357 547 E HN -0.008 nan 8.360 nan 0.000 0.455 548 E N 0.826 121.017 120.200 -0.016 0.000 2.820 548 E HA 0.047 4.397 4.350 0.000 0.000 0.251 548 E C 0.826 177.423 176.600 -0.005 0.000 0.944 548 E CA 1.846 58.241 56.400 -0.008 0.000 0.955 548 E CB -0.022 29.673 29.700 -0.008 0.000 0.904 548 E HN 0.932 nan 8.360 nan 0.000 0.513 549 G N 3.258 112.058 108.800 -0.001 0.000 2.180 549 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 549 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 549 G C 0.574 175.475 174.900 0.002 0.000 0.989 549 G CA 0.694 45.794 45.100 0.001 0.000 0.692 549 G HN 0.832 nan 8.290 nan 0.000 0.526 550 G N -1.060 107.741 108.800 0.003 0.000 2.531 550 G HA2 0.649 4.610 3.960 0.000 0.000 0.281 550 G HA3 0.649 4.610 3.960 0.000 0.000 0.281 550 G C 0.315 175.224 174.900 0.015 0.000 1.382 550 G CA -0.742 44.361 45.100 0.006 0.000 1.045 550 G HN 0.498 nan 8.290 nan 0.000 0.533 551 R N -1.553 118.961 120.500 0.023 0.000 2.649 551 R HA 0.375 4.715 4.340 0.000 0.000 0.270 551 R C -0.666 175.660 176.300 0.044 0.000 1.105 551 R CA -0.601 55.520 56.100 0.035 0.000 1.193 551 R CB 0.402 30.727 30.300 0.041 0.000 1.120 551 R HN 0.151 nan 8.270 nan 0.000 0.561 552 L N 1.653 122.908 121.223 0.055 0.000 2.305 552 L HA 0.201 4.541 4.340 0.000 0.000 0.281 552 L C 0.307 177.222 176.870 0.074 0.000 1.085 552 L CA 0.280 55.157 54.840 0.063 0.000 0.813 552 L CB 0.753 42.858 42.059 0.076 0.000 1.157 552 L HN 0.613 nan 8.230 nan 0.000 0.436 553 E N 0.982 121.219 120.200 0.061 0.000 2.227 553 E HA 0.657 5.007 4.350 0.000 0.000 0.268 553 E C -1.157 175.463 176.600 0.033 0.000 0.907 553 E CA -0.819 55.617 56.400 0.060 0.000 0.786 553 E CB 1.729 31.473 29.700 0.073 0.000 1.191 553 E HN 0.408 nan 8.360 nan 0.000 0.411 554 T N 3.220 117.778 114.554 0.008 0.000 2.792 554 T HA 0.419 4.769 4.350 0.000 0.000 0.280 554 T C -0.213 174.377 174.700 -0.184 0.000 0.990 554 T CA -0.586 61.486 62.100 -0.047 0.000 0.960 554 T CB 0.459 69.340 68.868 0.022 0.000 0.939 554 T HN 0.392 nan 8.240 nan 0.000 0.439 555 I N 4.709 125.101 120.570 -0.296 0.000 2.371 555 I HA 0.330 4.500 4.170 0.000 0.000 0.282 555 I C -0.294 175.567 176.117 -0.427 0.000 1.031 555 I CA -0.686 60.295 61.300 -0.531 0.000 1.180 555 I CB 0.701 38.323 38.000 -0.630 0.000 1.336 555 I HN 0.343 nan 8.210 nan 0.000 0.467 556 L N 5.413 126.405 121.223 -0.386 0.000 2.349 556 L HA 0.492 4.832 4.340 0.000 0.000 0.275 556 L C 1.172 177.794 176.870 -0.414 0.000 1.115 556 L CA -0.435 54.181 54.840 -0.374 0.000 0.820 556 L CB 0.550 42.463 42.059 -0.243 0.000 1.135 556 L HN 0.604 nan 8.230 nan 0.000 0.445 557 G N 1.040 109.637 108.800 -0.337 0.000 2.594 557 G HA2 -0.005 3.955 3.960 0.000 0.000 0.243 557 G HA3 -0.005 3.955 3.960 0.000 0.000 0.243 557 G C 0.290 175.038 174.900 -0.253 0.000 1.229 557 G CA -0.329 44.602 45.100 -0.281 0.000 0.843 557 G HN 0.867 nan 8.290 nan 0.000 0.578 558 W N 0.965 122.247 121.300 -0.029 0.000 2.321 558 W HA -0.044 4.616 4.660 0.000 0.000 0.306 558 W C -0.199 176.286 176.519 -0.057 0.000 1.217 558 W CA 1.362 58.688 57.345 -0.031 0.000 1.257 558 W CB -0.741 28.713 29.460 -0.010 0.000 1.145 558 W HN 0.484 nan 8.180 nan 0.000 0.509 559 P HA -0.227 nan 4.420 nan 0.000 0.215 559 P C 1.887 179.208 177.300 0.034 0.000 1.157 559 P CA 1.520 64.670 63.100 0.083 0.000 0.868 559 P CB -0.316 31.408 31.700 0.040 0.000 0.788 560 L N -0.791 120.421 121.223 -0.017 0.000 2.012 560 L HA -0.230 4.110 4.340 0.000 0.000 0.210 560 L C 2.182 179.026 176.870 -0.044 0.000 1.073 560 L CA 2.052 56.864 54.840 -0.046 0.000 0.748 560 L CB -1.001 40.975 42.059 -0.137 0.000 0.891 560 L HN -0.037 nan 8.230 nan 0.000 0.431 561 A N -0.310 122.461 122.820 -0.082 0.000 1.892 561 A HA -0.289 4.031 4.320 0.000 0.000 0.218 561 A C 1.965 179.474 177.584 -0.125 0.000 1.188 561 A CA 2.022 53.965 52.037 -0.156 0.000 0.631 561 A CB -0.645 18.217 19.000 -0.229 0.000 0.822 561 A HN 0.579 nan 8.150 nan 0.000 0.447 562 E N -1.265 118.934 120.200 -0.000 0.000 2.515 562 E HA -0.064 4.286 4.350 0.000 0.000 0.201 562 E C 1.330 177.919 176.600 -0.017 0.000 1.071 562 E CA 0.080 56.474 56.400 -0.009 0.000 0.880 562 E CB 0.080 29.801 29.700 0.036 0.000 0.828 562 E HN 0.223 nan 8.360 nan 0.000 0.540 563 R N 0.601 121.097 120.500 -0.008 0.000 2.432 563 R HA 0.066 4.406 4.340 0.000 0.000 0.260 563 R C 0.536 176.862 176.300 0.043 0.000 0.935 563 R CA 0.249 56.366 56.100 0.029 0.000 1.080 563 R CB 0.159 30.486 30.300 0.045 0.000 1.155 563 R HN 0.176 nan 8.270 nan 0.000 0.531 564 T N -2.301 112.240 114.554 -0.022 0.000 2.732 564 T HA 0.424 4.774 4.350 0.000 0.000 0.287 564 T C 0.373 175.013 174.700 -0.100 0.000 0.993 564 T CA -0.461 61.626 62.100 -0.022 0.000 0.966 564 T CB 1.601 70.414 68.868 -0.091 0.000 1.047 564 T HN -0.193 nan 8.240 nan 0.000 0.527 565 V N 0.837 120.664 119.914 -0.144 0.000 2.612 565 V HA 0.495 4.615 4.120 0.000 0.000 0.301 565 V C -0.711 175.301 176.094 -0.137 0.000 1.059 565 V CA -0.824 61.282 62.300 -0.323 0.000 0.886 565 V CB 1.949 33.256 31.823 -0.861 0.000 1.007 565 V HN 0.910 nan 8.190 nan 0.000 0.426 566 V N 6.346 126.192 119.914 -0.114 0.000 2.555 566 V HA 0.652 4.772 4.120 0.000 0.000 0.302 566 V C -0.162 175.901 176.094 -0.052 0.000 1.038 566 V CA -0.525 61.779 62.300 0.006 0.000 0.887 566 V CB 1.823 33.643 31.823 -0.004 0.000 0.991 566 V HN 0.814 nan 8.190 nan 0.000 0.434 567 I N 2.093 122.689 120.570 0.042 0.000 3.108 567 I HA 0.767 4.937 4.170 0.000 0.000 0.312 567 I C -2.856 173.223 176.117 -0.062 0.000 1.095 567 I CA -2.991 58.265 61.300 -0.073 0.000 1.000 567 I CB 2.211 40.248 38.000 0.062 0.000 1.229 567 I HN 0.328 nan 8.210 nan 0.000 0.454 568 P HA 0.099 nan 4.420 nan 0.000 0.272 568 P C -0.786 176.617 177.300 0.173 0.000 1.240 568 P CA -0.189 62.715 63.100 -0.326 0.000 0.791 568 P CB 0.721 31.675 31.700 -1.243 0.000 0.978 569 S N 0.198 116.099 115.700 0.335 0.000 2.608 569 S HA 0.561 5.031 4.470 0.000 0.000 0.291 569 S C 0.824 175.771 174.600 0.579 0.000 1.146 569 S CA -0.243 58.260 58.200 0.505 0.000 1.043 569 S CB 0.632 64.123 63.200 0.485 0.000 1.037 569 S HN 0.368 nan 8.310 nan 0.000 0.520 570 A N 3.458 126.572 122.820 0.489 0.000 2.251 570 A HA 0.371 4.691 4.320 0.000 0.000 0.209 570 A C 0.570 178.312 177.584 0.263 0.000 1.187 570 A CA -0.063 52.190 52.037 0.360 0.000 0.823 570 A CB -0.548 18.553 19.000 0.169 0.000 0.846 570 A HN 0.787 nan 8.150 nan 0.000 0.486 571 I N 2.912 123.643 120.570 0.269 0.000 2.379 571 I HA 0.175 4.345 4.170 0.000 0.000 0.290 571 I C -1.998 174.256 176.117 0.229 0.000 1.063 571 I CA -1.797 59.625 61.300 0.204 0.000 1.351 571 I CB 1.158 39.255 38.000 0.162 0.000 1.410 571 I HN 0.162 nan 8.210 nan 0.000 0.505 572 P HA 0.205 nan 4.420 nan 0.000 0.281 572 P C -0.585 176.858 177.300 0.238 0.000 1.249 572 P CA -0.324 62.895 63.100 0.198 0.000 0.810 572 P CB 1.251 33.046 31.700 0.159 0.000 1.008 573 T N -1.925 112.722 114.554 0.155 0.000 2.943 573 T HA 0.301 4.651 4.350 0.000 0.000 0.284 573 T C -0.175 174.600 174.700 0.125 0.000 1.015 573 T CA -0.751 61.398 62.100 0.082 0.000 1.042 573 T CB 0.912 69.698 68.868 -0.137 0.000 1.055 573 T HN 0.259 nan 8.240 nan 0.000 0.500 574 D N 2.554 123.046 120.400 0.153 0.000 2.313 574 D HA 0.250 4.890 4.640 0.000 0.000 0.239 574 D C -1.253 175.088 176.300 0.069 0.000 1.142 574 D CA -2.168 51.902 54.000 0.116 0.000 0.847 574 D CB 1.883 42.764 40.800 0.134 0.000 1.082 574 D HN 0.322 nan 8.370 nan 0.000 0.480 575 P HA -0.008 nan 4.420 nan 0.000 0.227 575 P C 0.921 178.243 177.300 0.037 0.000 1.161 575 P CA 0.345 63.472 63.100 0.044 0.000 0.788 575 P CB 0.636 32.365 31.700 0.048 0.000 0.822 576 R N -0.423 120.102 120.500 0.041 0.000 2.388 576 R HA 0.228 4.568 4.340 0.000 0.000 0.247 576 R C 0.833 177.153 176.300 0.034 0.000 0.931 576 R CA 0.104 56.224 56.100 0.034 0.000 1.082 576 R CB -0.352 29.967 30.300 0.032 0.000 1.135 576 R HN 0.126 nan 8.270 nan 0.000 0.525 577 N N -0.352 118.374 118.700 0.043 0.000 2.527 577 N HA 0.045 4.785 4.740 0.000 0.000 0.279 577 N C -1.091 174.451 175.510 0.053 0.000 1.571 577 N CA -0.175 52.902 53.050 0.045 0.000 0.858 577 N CB 0.916 39.435 38.487 0.053 0.000 1.422 577 N HN -0.151 nan 8.380 nan 0.000 0.491 578 V N 1.210 121.144 119.914 0.035 0.000 2.506 578 V HA 0.136 4.257 4.120 0.000 0.000 0.296 578 V C 1.512 177.617 176.094 0.018 0.000 1.004 578 V CA 1.897 64.208 62.300 0.019 0.000 1.150 578 V CB 0.332 32.155 31.823 0.000 0.000 0.911 578 V HN 0.695 nan 8.190 nan 0.000 0.476 579 G N 3.611 112.429 108.800 0.030 0.000 2.231 579 G HA2 -0.110 3.850 3.960 0.000 0.000 0.206 579 G HA3 -0.110 3.850 3.960 0.000 0.000 0.206 579 G C 0.533 175.458 174.900 0.042 0.000 0.996 579 G CA -0.108 45.003 45.100 0.018 0.000 0.645 579 G HN 1.275 nan 8.290 nan 0.000 0.498 580 G N -0.198 108.647 108.800 0.076 0.000 2.651 580 G HA2 0.474 4.434 3.960 0.000 0.000 0.260 580 G HA3 0.474 4.434 3.960 0.000 0.000 0.260 580 G C -0.671 174.272 174.900 0.073 0.000 1.216 580 G CA 0.164 45.298 45.100 0.058 0.000 0.913 580 G HN 0.150 nan 8.290 nan 0.000 0.535 581 D N -0.747 119.641 120.400 -0.019 0.000 2.225 581 D HA 0.262 4.902 4.640 0.000 0.000 0.249 581 D C 0.372 176.495 176.300 -0.295 0.000 1.052 581 D CA -0.453 53.486 54.000 -0.102 0.000 0.909 581 D CB 1.823 42.567 40.800 -0.092 0.000 1.186 581 D HN 0.198 nan 8.370 nan 0.000 0.431 582 L N 2.312 123.141 121.223 -0.657 0.000 2.584 582 L HA 0.046 4.386 4.340 0.000 0.000 0.272 582 L C -0.107 176.509 176.870 -0.424 0.000 1.195 582 L CA -0.028 54.229 54.840 -0.971 0.000 0.920 582 L CB 0.005 41.386 42.059 -1.131 0.000 1.173 582 L HN 0.237 nan 8.230 nan 0.000 0.489 583 D N 7.690 127.909 120.400 -0.300 0.000 2.365 583 D HA 0.226 4.866 4.640 0.000 0.000 0.237 583 D C -1.583 174.634 176.300 -0.139 0.000 1.190 583 D CA -2.014 51.888 54.000 -0.163 0.000 0.867 583 D CB 1.060 41.799 40.800 -0.101 0.000 1.050 583 D HN 0.449 nan 8.370 nan 0.000 0.491 584 P HA -0.231 nan 4.420 nan 0.000 0.223 584 P C 0.897 178.160 177.300 -0.061 0.000 1.140 584 P CA 0.882 63.928 63.100 -0.091 0.000 0.783 584 P CB 0.013 31.669 31.700 -0.072 0.000 0.759 585 S N -0.861 114.807 115.700 -0.053 0.000 2.562 585 S HA -0.003 4.467 4.470 0.000 0.000 0.221 585 S C 1.758 176.343 174.600 -0.024 0.000 0.975 585 S CA 0.653 58.833 58.200 -0.032 0.000 0.918 585 S CB -0.953 62.231 63.200 -0.026 0.000 0.772 585 S HN 0.279 nan 8.310 nan 0.000 0.531 586 S N 0.752 116.433 115.700 -0.032 0.000 2.556 586 S HA 0.371 4.841 4.470 0.000 0.000 0.216 586 S C 0.462 175.065 174.600 0.004 0.000 0.970 586 S CA -0.616 57.579 58.200 -0.008 0.000 0.912 586 S CB -0.415 62.783 63.200 -0.003 0.000 0.790 586 S HN 0.403 nan 8.310 nan 0.000 0.504 587 I N 3.658 124.219 120.570 -0.015 0.000 2.396 587 I HA 0.351 4.521 4.170 0.000 0.000 0.289 587 I C -2.599 173.525 176.117 0.011 0.000 1.056 587 I CA -2.403 58.895 61.300 -0.002 0.000 1.365 587 I CB 0.134 38.120 38.000 -0.024 0.000 1.407 587 I HN -0.002 nan 8.210 nan 0.000 0.509 588 P HA 0.098 nan 4.420 nan 0.000 0.271 588 P C 0.491 177.793 177.300 0.003 0.000 1.226 588 P CA -0.127 62.982 63.100 0.015 0.000 0.765 588 P CB 0.677 32.390 31.700 0.022 0.000 0.835 589 D N 3.009 123.406 120.400 -0.005 0.000 2.172 589 D HA -0.211 4.429 4.640 0.000 0.000 0.196 589 D C 1.382 177.671 176.300 -0.019 0.000 0.999 589 D CA 1.620 55.614 54.000 -0.010 0.000 0.856 589 D CB 0.058 40.852 40.800 -0.011 0.000 0.934 589 D HN 0.486 nan 8.370 nan 0.000 0.453 590 K N 0.347 120.733 120.400 -0.024 0.000 2.097 590 K HA -0.139 4.181 4.320 0.000 0.000 0.205 590 K C 2.122 178.685 176.600 -0.062 0.000 1.050 590 K CA 0.869 57.132 56.287 -0.040 0.000 0.938 590 K CB -0.060 32.415 32.500 -0.043 0.000 0.718 590 K HN 0.183 nan 8.250 nan 0.000 0.442 591 E N 1.186 121.358 120.200 -0.046 0.000 2.110 591 E HA -0.273 4.077 4.350 0.000 0.000 0.193 591 E C 2.148 178.700 176.600 -0.080 0.000 0.988 591 E CA 1.182 57.545 56.400 -0.061 0.000 0.804 591 E CB 0.111 29.828 29.700 0.029 0.000 0.745 591 E HN 0.138 nan 8.360 nan 0.000 0.458 592 Q N 0.537 120.320 119.800 -0.028 0.000 2.061 592 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 592 Q C 1.966 177.936 176.000 -0.050 0.000 0.984 592 Q CA 2.170 57.965 55.803 -0.014 0.000 0.846 592 Q CB -0.545 28.192 28.738 -0.000 0.000 0.902 592 Q HN 0.368 nan 8.270 nan 0.000 0.421 593 A N 0.510 123.296 122.820 -0.057 0.000 2.032 593 A HA -0.131 4.189 4.320 0.000 0.000 0.221 593 A C 1.773 179.306 177.584 -0.086 0.000 1.165 593 A CA 1.585 53.591 52.037 -0.053 0.000 0.645 593 A CB -0.934 18.043 19.000 -0.039 0.000 0.807 593 A HN 0.672 nan 8.150 nan 0.000 0.453 594 I N -4.980 115.470 120.570 -0.200 0.000 3.927 594 I HA 0.307 4.477 4.170 0.000 0.000 0.332 594 I C 0.357 176.195 176.117 -0.465 0.000 1.485 594 I CA 0.238 61.330 61.300 -0.347 0.000 1.131 594 I CB 0.650 38.186 38.000 -0.774 0.000 1.092 594 I HN -0.015 nan 8.210 nan 0.000 0.410 595 S N 1.662 117.175 115.700 -0.312 0.000 2.574 595 S HA 0.535 5.005 4.470 0.000 0.000 0.242 595 S C 0.984 175.644 174.600 0.100 0.000 0.982 595 S CA -0.290 57.697 58.200 -0.354 0.000 0.977 595 S CB 0.166 63.222 63.200 -0.239 0.000 0.814 595 S HN 0.569 nan 8.310 nan 0.000 0.464 596 A N 1.484 124.356 122.820 0.087 0.000 2.366 596 A HA 0.624 4.944 4.320 0.000 0.000 0.249 596 A C -0.001 177.678 177.584 0.157 0.000 1.084 596 A CA -0.153 51.947 52.037 0.106 0.000 0.794 596 A CB 0.183 19.212 19.000 0.048 0.000 1.034 596 A HN 0.489 nan 8.150 nan 0.000 0.491 597 L N 1.255 122.501 121.223 0.038 0.000 2.334 597 L HA 0.445 4.785 4.340 0.000 0.000 0.270 597 L C -2.032 174.713 176.870 -0.208 0.000 1.018 597 L CA -1.972 52.816 54.840 -0.086 0.000 0.811 597 L CB 1.006 42.965 42.059 -0.167 0.000 1.271 597 L HN 0.477 nan 8.230 nan 0.000 0.443 598 P HA 0.074 nan 4.420 nan 0.000 0.272 598 P C -1.271 175.714 177.300 -0.525 0.000 1.230 598 P CA -0.307 62.619 63.100 -0.290 0.000 0.788 598 P CB 0.440 32.019 31.700 -0.203 0.000 0.949 599 D N 0.805 121.019 120.400 -0.309 0.000 2.316 599 D HA 0.153 4.793 4.640 0.000 0.000 0.245 599 D C -0.821 175.384 176.300 -0.160 0.000 1.171 599 D CA -0.123 53.706 54.000 -0.284 0.000 0.856 599 D CB -0.016 40.703 40.800 -0.134 0.000 1.090 599 D HN 0.101 nan 8.370 nan 0.000 0.476 600 Y N 1.618 121.892 120.300 -0.043 0.000 2.299 600 Y HA 0.487 5.037 4.550 0.000 0.000 0.326 600 Y C 0.892 176.761 175.900 -0.051 0.000 1.164 600 Y CA -1.764 56.313 58.100 -0.039 0.000 1.234 600 Y CB 0.610 39.088 38.460 0.030 0.000 1.219 600 Y HN 0.362 nan 8.280 nan 0.000 0.497 601 A N 1.256 124.106 122.820 0.050 0.000 2.462 601 A HA 0.376 4.696 4.320 0.000 0.000 0.243 601 A C 0.781 178.411 177.584 0.077 0.000 1.076 601 A CA 0.192 52.221 52.037 -0.014 0.000 0.773 601 A CB -0.055 18.851 19.000 -0.158 0.000 1.010 601 A HN 0.872 nan 8.150 nan 0.000 0.493 602 S N 0.635 116.392 115.700 0.095 0.000 2.523 602 S HA 0.172 4.642 4.470 0.000 0.000 0.217 602 S C 0.392 175.073 174.600 0.135 0.000 0.996 602 S CA -0.255 58.019 58.200 0.124 0.000 0.921 602 S CB 0.208 63.459 63.200 0.085 0.000 0.829 602 S HN 0.689 nan 8.310 nan 0.000 0.495 603 Q N 1.791 121.673 119.800 0.136 0.000 2.306 603 Q HA 0.570 4.910 4.340 0.000 0.000 0.265 603 Q C -2.881 173.246 176.000 0.212 0.000 1.022 603 Q CA -2.336 53.544 55.803 0.128 0.000 0.853 603 Q CB 1.032 29.819 28.738 0.082 0.000 1.327 603 Q HN 0.096 nan 8.270 nan 0.000 0.449 604 P HA -0.012 nan 4.420 nan 0.000 0.269 604 P C 0.213 177.649 177.300 0.227 0.000 1.211 604 P CA 0.196 63.397 63.100 0.169 0.000 0.781 604 P CB 0.422 32.141 31.700 0.032 0.000 0.877 605 G N 0.000 108.962 108.800 0.269 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 45.223 45.100 0.205 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925