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 3m5j_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPEK 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.899 174.900 -0.001 0.000 0.946 10 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 11 D N 1.266 121.666 120.400 -0.001 0.000 2.304 11 D HA 0.531 5.171 4.640 0.000 0.000 0.247 11 D C 0.261 176.560 176.300 -0.001 0.000 1.089 11 D CA 0.295 54.294 54.000 -0.001 0.000 0.910 11 D CB 1.467 42.266 40.800 -0.001 0.000 1.199 11 D HN 0.691 nan 8.370 nan 0.000 0.426 12 K N 0.089 120.488 120.400 -0.001 0.000 2.546 12 K HA 0.628 4.949 4.320 0.000 0.000 0.264 12 K C -1.457 175.142 176.600 -0.001 0.000 0.937 12 K CA -0.907 55.380 56.287 -0.001 0.000 0.833 12 K CB 1.732 34.231 32.500 -0.001 0.000 1.378 12 K HN 0.373 nan 8.250 nan 0.000 0.432 13 I N 2.359 122.928 120.570 -0.001 0.000 2.406 13 I HA 0.414 4.585 4.170 0.000 0.000 0.290 13 I C -1.323 174.793 176.117 -0.001 0.000 0.999 13 I CA -0.598 60.702 61.300 -0.001 0.000 1.124 13 I CB 1.095 39.094 38.000 -0.001 0.000 1.289 13 I HN 0.826 nan 8.210 nan 0.000 0.441 14 C N 7.212 126.511 119.300 -0.002 0.000 2.382 14 C HA 0.623 5.084 4.460 0.000 0.000 0.327 14 C C -0.244 174.746 174.990 -0.001 0.000 1.250 14 C CA -0.712 58.305 59.018 -0.002 0.000 1.707 14 C CB 1.067 28.803 27.740 -0.005 0.000 2.272 14 C HN 0.544 nan 8.230 nan 0.000 0.506 15 L N 2.724 123.950 121.223 0.005 0.000 2.322 15 L HA 0.863 5.203 4.340 0.000 0.000 0.279 15 L C 0.727 177.608 176.870 0.018 0.000 1.036 15 L CA 0.747 55.594 54.840 0.012 0.000 0.807 15 L CB 1.343 43.413 42.059 0.018 0.000 1.226 15 L HN 0.987 nan 8.230 nan 0.000 0.433 16 G N 0.178 108.989 108.800 0.019 0.000 2.706 16 G HA2 0.587 4.547 3.960 0.000 0.000 0.307 16 G HA3 0.587 4.547 3.960 0.000 0.000 0.307 16 G C -1.734 173.197 174.900 0.052 0.000 1.307 16 G CA -0.437 44.667 45.100 0.007 0.000 0.790 16 G HN 0.703 nan 8.290 nan 0.000 0.503 17 H N -1.516 117.558 119.070 0.007 0.000 2.977 17 H HA 0.518 5.073 4.556 -0.002 0.000 0.350 17 H C -0.710 174.667 175.328 0.082 0.000 1.238 17 H CA -0.489 55.560 56.048 0.000 0.000 1.124 17 H CB 0.794 30.556 29.762 -0.000 0.000 1.866 17 H HN 0.879 nan 8.280 nan 0.000 0.550 18 H N 0.411 119.548 119.070 0.113 0.000 2.597 18 H HA 0.755 5.312 4.556 0.002 0.000 0.370 18 H C -0.952 174.430 175.328 0.090 0.000 1.281 18 H CA -0.591 55.486 56.048 0.048 0.000 1.422 18 H CB 1.021 30.810 29.762 0.045 0.000 1.524 18 H HN 0.817 nan 8.280 nan 0.000 0.607 19 A N 0.959 123.825 122.820 0.077 0.000 2.610 19 A HA 0.503 4.824 4.320 0.000 0.000 0.291 19 A C -0.843 176.687 177.584 -0.090 0.000 1.086 19 A CA -0.244 51.785 52.037 -0.013 0.000 0.677 19 A CB 1.405 20.426 19.000 0.035 0.000 1.278 19 A HN 0.904 nan 8.150 nan 0.000 0.414 20 V N -1.892 117.973 119.914 -0.083 0.000 2.960 20 V HA 0.857 4.978 4.120 0.000 0.000 0.315 20 V C 1.121 177.194 176.094 -0.036 0.000 1.087 20 V CA 0.017 62.276 62.300 -0.069 0.000 0.982 20 V CB 0.997 32.769 31.823 -0.084 0.000 1.039 20 V HN 2.054 nan 8.190 nan 0.000 0.437 21 A N 1.933 124.736 122.820 -0.029 0.000 1.877 21 A HA 0.003 4.323 4.320 0.000 0.000 0.216 21 A C 0.940 178.515 177.584 -0.015 0.000 1.186 21 A CA 1.767 53.793 52.037 -0.018 0.000 0.620 21 A CB -0.751 18.239 19.000 -0.016 0.000 0.822 21 A HN 1.151 nan 8.150 nan 0.000 0.443 22 N N -0.824 117.865 118.700 -0.019 0.000 2.461 22 N HA 0.441 5.181 4.740 0.000 0.000 0.284 22 N C -0.045 175.453 175.510 -0.019 0.000 1.049 22 N CA 0.101 53.142 53.050 -0.015 0.000 0.889 22 N CB 1.685 40.165 38.487 -0.012 0.000 1.365 22 N HN 0.157 nan 8.380 nan 0.000 0.499 23 G N 0.804 109.595 108.800 -0.017 0.000 2.543 23 G HA2 0.526 4.486 3.960 0.000 0.000 0.267 23 G HA3 0.526 4.486 3.960 0.000 0.000 0.267 23 G C -0.637 174.255 174.900 -0.012 0.000 1.406 23 G CA -0.276 44.813 45.100 -0.018 0.000 1.048 23 G HN 0.464 nan 8.290 nan 0.000 0.548 24 T N 0.600 115.148 114.554 -0.010 0.000 2.823 24 T HA 0.437 4.787 4.350 0.000 0.000 0.279 24 T C -0.367 174.331 174.700 -0.004 0.000 0.998 24 T CA -0.577 61.519 62.100 -0.007 0.000 0.994 24 T CB 1.711 70.575 68.868 -0.006 0.000 0.960 24 T HN 0.322 nan 8.240 nan 0.000 0.448 25 K N 2.233 122.630 120.400 -0.005 0.000 2.297 25 K HA 0.545 4.865 4.320 0.000 0.000 0.286 25 K C 0.091 176.688 176.600 -0.005 0.000 1.053 25 K CA -0.594 55.691 56.287 -0.004 0.000 0.940 25 K CB 0.812 33.309 32.500 -0.005 0.000 1.019 25 K HN 0.504 nan 8.250 nan 0.000 0.475 26 V N -0.563 119.349 119.914 -0.004 0.000 3.155 26 V HA 0.530 4.651 4.120 0.000 0.000 0.313 26 V C -0.821 175.269 176.094 -0.007 0.000 1.162 26 V CA -1.231 61.066 62.300 -0.005 0.000 1.048 26 V CB 2.063 33.885 31.823 -0.002 0.000 1.092 26 V HN 0.579 nan 8.190 nan 0.000 0.447 27 N N 1.311 120.006 118.700 -0.010 0.000 2.361 27 N HA 0.756 5.496 4.740 0.000 0.000 0.302 27 N C -0.160 175.343 175.510 -0.011 0.000 1.074 27 N CA -0.086 52.956 53.050 -0.012 0.000 0.850 27 N CB 2.054 40.530 38.487 -0.018 0.000 1.228 27 N HN 1.138 nan 8.380 nan 0.000 0.491 28 T N -2.530 112.018 114.554 -0.010 0.000 2.762 28 T HA 0.468 4.818 4.350 0.000 0.000 0.272 28 T C 1.426 176.120 174.700 -0.011 0.000 0.982 28 T CA -0.760 61.335 62.100 -0.009 0.000 1.013 28 T CB 0.459 69.323 68.868 -0.008 0.000 1.309 28 T HN 0.222 nan 8.240 nan 0.000 0.572 29 L N 0.633 121.850 121.223 -0.010 0.000 2.141 29 L HA 0.034 4.374 4.340 0.000 0.000 0.209 29 L C 2.693 179.557 176.870 -0.010 0.000 1.094 29 L CA 1.689 56.523 54.840 -0.010 0.000 0.763 29 L CB -0.638 41.416 42.059 -0.008 0.000 0.908 29 L HN 1.004 nan 8.230 nan 0.000 0.437 30 T N -5.272 109.277 114.554 -0.009 0.000 3.010 30 T HA 0.186 4.537 4.350 0.000 0.000 0.257 30 T C 0.414 175.109 174.700 -0.008 0.000 1.020 30 T CA -0.305 61.790 62.100 -0.008 0.000 0.938 30 T CB 0.575 69.439 68.868 -0.007 0.000 1.049 30 T HN 0.160 nan 8.240 nan 0.000 0.522 31 E N 0.406 120.601 120.200 -0.008 0.000 2.343 31 E HA 0.505 4.855 4.350 0.000 0.000 0.278 31 E C -1.512 175.083 176.600 -0.009 0.000 0.910 31 E CA -0.882 55.514 56.400 -0.008 0.000 0.757 31 E CB 2.221 31.918 29.700 -0.006 0.000 1.218 31 E HN 0.110 nan 8.360 nan 0.000 0.435 32 R N 1.798 122.292 120.500 -0.009 0.000 2.445 32 R HA 0.476 4.817 4.340 0.000 0.000 0.308 32 R C -0.034 176.261 176.300 -0.008 0.000 0.961 32 R CA 0.570 56.664 56.100 -0.010 0.000 0.862 32 R CB 1.185 31.479 30.300 -0.011 0.000 1.144 32 R HN 0.783 nan 8.270 nan 0.000 0.447 33 G N 4.331 113.126 108.800 -0.008 0.000 2.225 33 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 33 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 33 G C -0.018 174.879 174.900 -0.005 0.000 1.060 33 G CA 0.312 45.408 45.100 -0.007 0.000 0.833 33 G HN 0.641 nan 8.290 nan 0.000 0.498 34 I N -0.011 120.557 120.570 -0.004 0.000 2.529 34 I HA 0.421 4.591 4.170 0.000 0.000 0.284 34 I C 0.636 176.753 176.117 -0.001 0.000 1.082 34 I CA -0.573 60.725 61.300 -0.002 0.000 1.406 34 I CB 0.664 38.663 38.000 -0.003 0.000 1.405 34 I HN 0.262 nan 8.210 nan 0.000 0.548 35 E N 6.824 127.025 120.200 0.001 0.000 2.229 35 E HA 0.378 4.728 4.350 0.000 0.000 0.283 35 E C -0.996 175.607 176.600 0.005 0.000 1.030 35 E CA -0.635 55.767 56.400 0.002 0.000 0.836 35 E CB 1.085 30.787 29.700 0.003 0.000 1.068 35 E HN 0.499 nan 8.360 nan 0.000 0.401 36 V N 1.229 121.145 119.914 0.003 0.000 3.019 36 V HA 0.315 4.435 4.120 0.000 0.000 0.317 36 V C 1.041 177.136 176.094 0.001 0.000 1.094 36 V CA -0.835 61.469 62.300 0.007 0.000 1.000 36 V CB 1.436 33.264 31.823 0.008 0.000 1.060 36 V HN 0.557 nan 8.190 nan 0.000 0.443 37 V N 0.792 120.709 119.914 0.004 0.000 2.295 37 V HA -0.048 4.073 4.120 0.000 0.000 0.246 37 V C 0.965 177.039 176.094 -0.032 0.000 1.049 37 V CA 2.579 64.858 62.300 -0.034 0.000 1.024 37 V CB -0.890 30.896 31.823 -0.061 0.000 0.648 37 V HN 1.056 nan 8.190 nan 0.000 0.447 38 N N -1.483 117.214 118.700 -0.005 0.000 2.277 38 N HA 0.669 5.409 4.740 0.000 0.000 0.286 38 N C -1.100 174.413 175.510 0.006 0.000 1.140 38 N CA 0.318 53.366 53.050 -0.002 0.000 0.799 38 N CB 2.160 40.649 38.487 0.003 0.000 1.596 38 N HN 0.292 nan 8.380 nan 0.000 0.473 39 A N 0.285 123.107 122.820 0.003 0.000 2.569 39 A HA 0.805 5.125 4.320 0.000 0.000 0.290 39 A C -1.163 176.424 177.584 0.005 0.000 1.136 39 A CA -0.541 51.499 52.037 0.006 0.000 0.710 39 A CB 1.540 20.542 19.000 0.004 0.000 1.303 39 A HN 0.490 nan 8.150 nan 0.000 0.413 40 T N -0.318 114.241 114.554 0.008 0.000 2.933 40 T HA 0.523 4.874 4.350 0.000 0.000 0.305 40 T C -1.146 173.561 174.700 0.013 0.000 1.092 40 T CA -0.264 61.840 62.100 0.008 0.000 1.008 40 T CB 1.447 70.319 68.868 0.006 0.000 1.102 40 T HN 0.802 nan 8.240 nan 0.000 0.469 41 E N 1.079 121.286 120.200 0.011 0.000 2.373 41 E HA 0.305 4.656 4.350 0.000 0.000 0.267 41 E C 1.094 177.711 176.600 0.029 0.000 1.032 41 E CA 0.411 56.822 56.400 0.018 0.000 0.889 41 E CB 0.936 30.643 29.700 0.012 0.000 0.984 41 E HN 0.723 nan 8.360 nan 0.000 0.425 42 T N -0.040 114.550 114.554 0.060 0.000 3.003 42 T HA 0.240 4.591 4.350 0.000 0.000 0.261 42 T C 0.082 174.872 174.700 0.150 0.000 1.003 42 T CA -0.272 61.888 62.100 0.100 0.000 0.917 42 T CB 0.201 69.181 68.868 0.187 0.000 1.084 42 T HN 0.121 nan 8.240 nan 0.000 0.522 43 V N 2.456 122.434 119.914 0.107 0.000 2.357 43 V HA 0.530 4.650 4.120 0.000 0.000 0.284 43 V C -0.288 175.828 176.094 0.036 0.000 1.018 43 V CA -0.981 61.375 62.300 0.093 0.000 0.841 43 V CB 1.209 33.056 31.823 0.039 0.000 0.991 43 V HN 0.321 nan 8.190 nan 0.000 0.437 44 E N 3.418 123.635 120.200 0.028 0.000 2.290 44 E HA 0.296 4.647 4.350 0.000 0.000 0.277 44 E C 0.914 177.517 176.600 0.005 0.000 1.035 44 E CA 0.385 56.790 56.400 0.008 0.000 0.873 44 E CB 1.219 30.916 29.700 -0.004 0.000 1.029 44 E HN 0.830 nan 8.360 nan 0.000 0.419 45 T N -0.621 113.936 114.554 0.005 0.000 3.016 45 T HA 0.149 4.499 4.350 0.000 0.000 0.271 45 T C 0.195 174.904 174.700 0.015 0.000 0.968 45 T CA -0.339 61.766 62.100 0.008 0.000 0.891 45 T CB 0.069 68.941 68.868 0.006 0.000 1.149 45 T HN 0.309 nan 8.240 nan 0.000 0.524 46 T N 3.981 118.543 114.554 0.013 0.000 2.729 46 T HA 0.471 4.821 4.350 0.000 0.000 0.296 46 T C -0.408 174.309 174.700 0.029 0.000 0.928 46 T CA -0.442 61.670 62.100 0.019 0.000 1.045 46 T CB 0.696 69.571 68.868 0.012 0.000 0.902 46 T HN 0.307 nan 8.240 nan 0.000 0.500 47 N N 2.695 121.423 118.700 0.048 0.000 2.405 47 N HA 0.439 5.180 4.740 0.000 0.000 0.299 47 N C -0.947 174.606 175.510 0.072 0.000 1.075 47 N CA -0.801 52.300 53.050 0.085 0.000 0.884 47 N CB 0.757 39.324 38.487 0.134 0.000 1.194 47 N HN 0.482 nan 8.380 nan 0.000 0.491 48 I N 2.723 123.339 120.570 0.078 0.000 2.312 48 I HA 0.202 4.372 4.170 0.000 0.000 0.290 48 I C 0.566 176.713 176.117 0.049 0.000 1.008 48 I CA -0.490 60.842 61.300 0.053 0.000 1.226 48 I CB 1.160 39.185 38.000 0.042 0.000 1.371 48 I HN 0.386 nan 8.210 nan 0.000 0.468 49 K N 6.633 127.053 120.400 0.032 0.000 3.322 49 K HA 0.193 4.513 4.320 0.000 0.000 0.291 49 K C -0.403 176.198 176.600 0.001 0.000 1.131 49 K CA 0.177 56.471 56.287 0.012 0.000 1.185 49 K CB -0.183 32.325 32.500 0.012 0.000 1.338 49 K HN 0.492 nan 8.250 nan 0.000 0.380 50 K N 0.431 120.838 120.400 0.011 0.000 2.555 50 K HA 0.389 4.709 4.320 0.000 0.000 0.279 50 K C -1.036 175.594 176.600 0.050 0.000 0.986 50 K CA -0.853 55.444 56.287 0.017 0.000 0.880 50 K CB 1.731 34.246 32.500 0.024 0.000 1.474 50 K HN -0.070 nan 8.250 nan 0.000 0.433 51 I N 1.932 122.529 120.570 0.045 0.000 2.301 51 I HA 0.140 4.310 4.170 0.000 0.000 0.292 51 I C -0.104 176.090 176.117 0.128 0.000 1.046 51 I CA -0.573 60.783 61.300 0.093 0.000 1.282 51 I CB 0.280 38.255 38.000 -0.042 0.000 1.409 51 I HN 0.545 nan 8.210 nan 0.000 0.484 52 c N 5.446 124.214 118.600 0.280 0.000 2.540 52 c HA 0.238 4.808 4.570 0.000 0.000 0.377 52 c C 1.684 175.913 174.090 0.231 0.000 1.274 52 c CA -0.294 56.167 56.329 0.220 0.000 1.718 52 c CB -0.715 41.905 42.510 0.183 0.000 2.391 52 c HN 0.864 nan 8.230 nan 0.000 0.565 53 T N -0.165 114.454 114.554 0.107 0.000 3.182 53 T HA 0.115 4.465 4.350 0.000 0.000 0.277 53 T C 0.168 174.903 174.700 0.058 0.000 1.013 53 T CA -0.137 62.000 62.100 0.062 0.000 0.900 53 T CB -0.073 68.796 68.868 0.002 0.000 1.098 53 T HN 0.743 nan 8.240 nan 0.000 0.543 54 Q N 1.077 120.917 119.800 0.068 0.000 2.313 54 Q HA 0.424 4.765 4.340 0.000 0.000 0.266 54 Q C 1.145 177.177 176.000 0.052 0.000 0.989 54 Q CA 1.019 56.852 55.803 0.050 0.000 0.890 54 Q CB 0.071 28.835 28.738 0.043 0.000 1.200 54 Q HN 0.703 nan 8.270 nan 0.000 0.396 55 G N 3.260 112.083 108.800 0.039 0.000 2.147 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 55 G C -0.326 174.599 174.900 0.042 0.000 1.005 55 G CA 0.534 45.657 45.100 0.037 0.000 0.713 55 G HN 0.543 nan 8.290 nan 0.000 0.515 56 K N -1.248 119.176 120.400 0.040 0.000 2.466 56 K HA 0.645 4.966 4.320 0.000 0.000 0.260 56 K C -0.116 176.498 176.600 0.023 0.000 1.011 56 K CA -1.121 55.187 56.287 0.035 0.000 0.871 56 K CB 1.484 34.009 32.500 0.042 0.000 1.404 56 K HN 0.111 nan 8.250 nan 0.000 0.450 57 R N 1.892 122.404 120.500 0.020 0.000 2.396 57 R HA 0.267 4.608 4.340 0.000 0.000 0.292 57 R C -2.489 173.822 176.300 0.019 0.000 1.240 57 R CA -1.691 54.424 56.100 0.025 0.000 1.270 57 R CB 0.770 31.091 30.300 0.036 0.000 1.108 57 R HN 0.282 nan 8.270 nan 0.000 0.573 58 P HA 0.155 nan 4.420 nan 0.000 0.281 58 P C -0.653 176.645 177.300 -0.003 0.000 1.249 58 P CA -0.369 62.712 63.100 -0.031 0.000 0.810 58 P CB 1.502 33.167 31.700 -0.060 0.000 1.008 59 T N 1.325 115.856 114.554 -0.039 0.000 2.892 59 T HA 0.184 4.535 4.350 0.000 0.000 0.311 59 T C -0.820 173.780 174.700 -0.166 0.000 1.033 59 T CA -0.165 61.901 62.100 -0.058 0.000 0.991 59 T CB 0.226 69.038 68.868 -0.093 0.000 0.981 59 T HN 0.292 nan 8.240 nan 0.000 0.457 60 D N 3.438 123.774 120.400 -0.106 0.000 2.411 60 D HA 0.233 4.873 4.640 0.000 0.000 0.225 60 D C 1.113 177.262 176.300 -0.252 0.000 1.156 60 D CA -0.530 53.380 54.000 -0.149 0.000 0.874 60 D CB 0.687 41.448 40.800 -0.065 0.000 1.034 60 D HN 0.409 nan 8.370 nan 0.000 0.502 61 L N 3.237 124.177 121.223 -0.472 0.000 2.217 61 L HA 0.066 4.407 4.340 0.000 0.000 0.211 61 L C 2.082 178.704 176.870 -0.413 0.000 1.107 61 L CA 0.666 55.025 54.840 -0.803 0.000 0.783 61 L CB -0.660 40.964 42.059 -0.725 0.000 0.919 61 L HN 0.685 nan 8.230 nan 0.000 0.442 62 G N 0.016 108.691 108.800 -0.210 0.000 2.672 62 G HA2 -0.438 3.522 3.960 0.000 0.000 0.332 62 G HA3 -0.438 3.522 3.960 0.000 0.000 0.332 62 G C 0.939 175.785 174.900 -0.089 0.000 1.213 62 G CA 0.701 45.744 45.100 -0.096 0.000 0.980 62 G HN 0.316 nan 8.290 nan 0.000 0.548 63 Q N -0.239 119.541 119.800 -0.032 0.000 2.224 63 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 63 Q C 1.880 177.855 176.000 -0.042 0.000 0.970 63 Q CA 1.085 56.875 55.803 -0.022 0.000 0.865 63 Q CB -0.298 28.449 28.738 0.016 0.000 0.922 63 Q HN 0.615 nan 8.270 nan 0.000 0.445 64 c N 1.537 120.093 118.600 -0.074 0.000 2.527 64 c HA 0.592 5.162 4.570 0.000 0.000 0.396 64 c C 0.906 174.877 174.090 -0.199 0.000 1.289 64 c CA -0.644 55.619 56.329 -0.109 0.000 2.047 64 c CB -0.015 42.432 42.510 -0.106 0.000 2.568 64 c HN 0.423 nan 8.230 nan 0.000 0.573 65 G N 4.837 113.551 108.800 -0.142 0.000 2.395 65 G HA2 0.416 4.377 3.960 0.000 0.000 0.283 65 G HA3 0.416 4.377 3.960 0.000 0.000 0.283 65 G C 0.430 175.201 174.900 -0.216 0.000 1.178 65 G CA -0.519 44.483 45.100 -0.164 0.000 0.837 65 G HN 0.982 nan 8.290 nan 0.000 0.518 66 L N 2.216 123.293 121.223 -0.243 0.000 2.043 66 L HA -0.080 4.260 4.340 0.000 0.000 0.212 66 L C 2.542 179.264 176.870 -0.248 0.000 1.075 66 L CA 1.678 56.368 54.840 -0.249 0.000 0.752 66 L CB -0.323 41.599 42.059 -0.228 0.000 0.891 66 L HN 0.591 nan 8.230 nan 0.000 0.432 67 L N -1.233 119.788 121.223 -0.337 0.000 2.291 67 L HA -0.008 4.332 4.340 0.000 0.000 0.214 67 L C 2.444 179.107 176.870 -0.344 0.000 1.120 67 L CA 0.726 55.239 54.840 -0.546 0.000 0.799 67 L CB -1.240 40.221 42.059 -0.997 0.000 0.925 67 L HN 0.430 nan 8.230 nan 0.000 0.446 68 G N 0.265 108.962 108.800 -0.172 0.000 2.448 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 68 G C 1.702 176.583 174.900 -0.032 0.000 1.127 68 G CA 1.211 46.279 45.100 -0.053 0.000 0.766 68 G HN 0.455 nan 8.290 nan 0.000 0.552 69 T N -0.420 114.112 114.554 -0.037 0.000 2.929 69 T HA 0.028 4.378 4.350 0.000 0.000 0.271 69 T C 2.281 177.008 174.700 0.045 0.000 1.085 69 T CA 1.016 63.155 62.100 0.066 0.000 1.125 69 T CB -0.176 68.804 68.868 0.186 0.000 0.874 69 T HN 0.245 nan 8.240 nan 0.000 0.494 70 L N 0.350 121.549 121.223 -0.040 0.000 2.168 70 L HA 0.286 4.627 4.340 0.000 0.000 0.203 70 L C 2.667 179.476 176.870 -0.101 0.000 1.078 70 L CA 0.901 55.700 54.840 -0.068 0.000 0.780 70 L CB -0.383 41.609 42.059 -0.111 0.000 0.939 70 L HN 0.343 nan 8.230 nan 0.000 0.451 71 I N -3.214 117.261 120.570 -0.159 0.000 3.081 71 I HA 0.395 4.565 4.170 0.000 0.000 0.274 71 I C 1.028 177.091 176.117 -0.090 0.000 1.178 71 I CA 0.481 61.600 61.300 -0.301 0.000 1.460 71 I CB -0.137 37.355 38.000 -0.848 0.000 1.137 71 I HN 0.184 nan 8.210 nan 0.000 0.443 72 G N 3.578 112.387 108.800 0.015 0.000 2.643 72 G HA2 -0.127 3.834 3.960 0.000 0.000 0.280 72 G HA3 -0.127 3.834 3.960 0.000 0.000 0.280 72 G C -2.607 172.360 174.900 0.111 0.000 1.120 72 G CA -0.342 44.801 45.100 0.072 0.000 1.165 72 G HN 0.342 nan 8.290 nan 0.000 0.540 73 P HA 0.266 nan 4.420 nan 0.000 0.276 73 P C -1.453 175.836 177.300 -0.019 0.000 1.244 73 P CA -1.613 61.477 63.100 -0.017 0.000 0.801 73 P CB 1.104 32.834 31.700 0.050 0.000 1.006 74 P HA -0.228 nan 4.420 nan 0.000 0.217 74 P C 1.483 178.785 177.300 0.003 0.000 1.151 74 P CA 1.896 64.981 63.100 -0.024 0.000 0.849 74 P CB -0.261 31.420 31.700 -0.031 0.000 0.787 75 Q N -0.922 118.887 119.800 0.015 0.000 2.436 75 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 75 Q C 1.145 177.200 176.000 0.092 0.000 0.965 75 Q CA 1.171 56.997 55.803 0.040 0.000 0.910 75 Q CB -1.135 27.621 28.738 0.029 0.000 0.980 75 Q HN 0.237 nan 8.270 nan 0.000 0.491 76 c N 1.631 120.287 118.600 0.094 0.000 2.778 76 c HA 0.200 4.770 4.570 0.000 0.000 0.294 76 c C 1.215 175.379 174.090 0.123 0.000 1.331 76 c CA -0.513 55.919 56.329 0.172 0.000 1.741 76 c CB -0.359 42.221 42.510 0.117 0.000 2.106 76 c HN 0.365 nan 8.230 nan 0.000 0.603 77 D N 1.249 121.673 120.400 0.040 0.000 2.182 77 D HA -0.160 4.480 4.640 0.000 0.000 0.201 77 D C 2.025 178.277 176.300 -0.080 0.000 0.986 77 D CA 1.462 55.455 54.000 -0.011 0.000 0.847 77 D CB -0.062 40.722 40.800 -0.025 0.000 0.942 77 D HN 0.599 nan 8.370 nan 0.000 0.467 78 Q N -1.391 118.276 119.800 -0.220 0.000 2.451 78 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 78 Q C 0.550 176.162 176.000 -0.645 0.000 0.947 78 Q CA 0.312 55.820 55.803 -0.493 0.000 0.937 78 Q CB 0.256 28.549 28.738 -0.742 0.000 1.025 78 Q HN 0.334 nan 8.270 nan 0.000 0.511 79 F N -1.312 118.633 119.950 -0.008 0.000 2.724 79 F HA 0.196 4.724 4.527 0.000 0.000 0.310 79 F C 1.141 177.029 175.800 0.147 0.000 1.107 79 F CA -0.257 57.750 58.000 0.012 0.000 1.218 79 F CB 0.367 39.256 39.000 -0.185 0.000 1.042 79 F HN -0.068 nan 8.300 nan 0.000 0.540 80 L N 0.064 121.409 121.223 0.203 0.000 2.043 80 L HA -0.144 4.196 4.340 0.000 0.000 0.212 80 L C 0.342 177.324 176.870 0.187 0.000 1.075 80 L CA 1.715 56.652 54.840 0.163 0.000 0.752 80 L CB -0.258 41.850 42.059 0.082 0.000 0.891 80 L HN 0.148 nan 8.230 nan 0.000 0.432 81 E N -0.777 119.536 120.200 0.189 0.000 2.224 81 E HA 0.489 4.839 4.350 0.000 0.000 0.265 81 E C -1.263 175.496 176.600 0.266 0.000 0.878 81 E CA -0.513 55.980 56.400 0.155 0.000 0.759 81 E CB 1.943 31.686 29.700 0.071 0.000 1.164 81 E HN 0.053 nan 8.360 nan 0.000 0.414 82 F N -0.561 119.437 119.950 0.081 0.000 2.631 82 F HA 0.688 5.216 4.527 0.000 0.000 0.308 82 F C -0.950 174.891 175.800 0.068 0.000 1.097 82 F CA -0.995 57.059 58.000 0.090 0.000 0.952 82 F CB 1.837 40.938 39.000 0.168 0.000 1.307 82 F HN 0.233 nan 8.300 nan 0.000 0.450 83 S N 2.051 117.835 115.700 0.141 0.000 2.605 83 S HA 0.742 5.212 4.470 0.000 0.000 0.308 83 S C -1.265 173.418 174.600 0.139 0.000 1.113 83 S CA -0.195 58.025 58.200 0.034 0.000 1.049 83 S CB 1.159 64.375 63.200 0.027 0.000 1.001 83 S HN 1.011 nan 8.310 nan 0.000 0.480 84 S N 2.100 117.865 115.700 0.108 0.000 2.579 84 S HA 0.531 5.001 4.470 0.000 0.000 0.272 84 S C -0.959 173.675 174.600 0.057 0.000 1.141 84 S CA -0.562 57.715 58.200 0.129 0.000 0.843 84 S CB 1.467 64.814 63.200 0.245 0.000 1.122 84 S HN 0.858 nan 8.310 nan 0.000 0.468 85 D N 1.277 121.698 120.400 0.035 0.000 2.500 85 D HA 0.247 4.887 4.640 0.000 0.000 0.218 85 D C -0.119 176.173 176.300 -0.014 0.000 1.140 85 D CA 0.049 54.056 54.000 0.013 0.000 0.830 85 D CB 0.248 41.059 40.800 0.019 0.000 1.055 85 D HN 0.230 nan 8.370 nan 0.000 0.512 86 L N 1.207 122.407 121.223 -0.038 0.000 2.568 86 L HA 0.445 4.786 4.340 0.000 0.000 0.262 86 L C -1.694 175.099 176.870 -0.128 0.000 0.980 86 L CA -0.580 54.183 54.840 -0.128 0.000 0.882 86 L CB 1.407 43.334 42.059 -0.219 0.000 1.198 86 L HN -0.087 nan 8.230 nan 0.000 0.425 87 I N 5.506 126.006 120.570 -0.118 0.000 2.325 87 I HA 0.356 4.526 4.170 0.000 0.000 0.291 87 I C -0.505 175.496 176.117 -0.192 0.000 1.019 87 I CA -0.260 60.959 61.300 -0.135 0.000 1.302 87 I CB 1.169 39.120 38.000 -0.082 0.000 1.401 87 I HN 0.426 nan 8.210 nan 0.000 0.485 88 I N 6.583 127.021 120.570 -0.219 0.000 2.330 88 I HA 0.253 4.423 4.170 0.000 0.000 0.289 88 I C 0.131 176.116 176.117 -0.221 0.000 1.001 88 I CA -0.173 61.001 61.300 -0.210 0.000 1.193 88 I CB 0.853 38.738 38.000 -0.193 0.000 1.345 88 I HN 0.512 nan 8.210 nan 0.000 0.461 89 E N 6.055 126.141 120.200 -0.190 0.000 2.266 89 E HA 0.502 4.853 4.350 0.000 0.000 0.277 89 E C -0.447 176.064 176.600 -0.148 0.000 1.018 89 E CA -0.874 55.415 56.400 -0.185 0.000 0.840 89 E CB 1.206 30.809 29.700 -0.162 0.000 1.082 89 E HN 0.319 nan 8.360 nan 0.000 0.395 90 R N 1.723 122.137 120.500 -0.144 0.000 2.787 90 R HA 0.283 4.623 4.340 0.000 0.000 0.271 90 R C 0.870 177.116 176.300 -0.089 0.000 0.993 90 R CA -0.627 55.408 56.100 -0.108 0.000 0.993 90 R CB 0.894 31.133 30.300 -0.102 0.000 1.155 90 R HN 0.562 nan 8.270 nan 0.000 0.486 91 R N 1.443 121.902 120.500 -0.068 0.000 2.120 91 R HA -0.118 4.222 4.340 0.000 0.000 0.234 91 R C 1.334 177.604 176.300 -0.049 0.000 1.123 91 R CA 1.811 57.879 56.100 -0.054 0.000 0.975 91 R CB 0.207 30.482 30.300 -0.043 0.000 0.866 91 R HN 0.612 nan 8.270 nan 0.000 0.446 92 E N 0.199 120.369 120.200 -0.050 0.000 2.502 92 E HA -0.016 4.334 4.350 0.000 0.000 0.194 92 E C 0.355 176.927 176.600 -0.046 0.000 1.062 92 E CA 0.511 56.886 56.400 -0.041 0.000 0.867 92 E CB -0.091 29.589 29.700 -0.034 0.000 0.888 92 E HN 0.336 nan 8.360 nan 0.000 0.510 93 G N 0.607 109.367 108.800 -0.067 0.000 2.491 93 G HA2 0.242 4.202 3.960 0.000 0.000 0.238 93 G HA3 0.242 4.202 3.960 0.000 0.000 0.238 93 G C -0.651 174.215 174.900 -0.056 0.000 1.277 93 G CA 0.131 45.183 45.100 -0.081 0.000 0.851 93 G HN 0.108 nan 8.290 nan 0.000 0.573 94 T N 1.399 115.926 114.554 -0.044 0.000 2.921 94 T HA 0.279 4.630 4.350 0.000 0.000 0.297 94 T C 0.118 174.818 174.700 0.000 0.000 1.013 94 T CA -0.616 61.476 62.100 -0.013 0.000 0.990 94 T CB 2.097 70.969 68.868 0.007 0.000 1.023 94 T HN 0.475 nan 8.240 nan 0.000 0.447 95 D N 1.264 121.679 120.400 0.026 0.000 2.249 95 D HA 0.094 4.734 4.640 0.000 0.000 0.205 95 D C 0.918 177.311 176.300 0.156 0.000 0.962 95 D CA 0.814 54.848 54.000 0.057 0.000 0.860 95 D CB 0.368 41.212 40.800 0.073 0.000 0.955 95 D HN 0.587 nan 8.370 nan 0.000 0.505 96 I N -2.280 118.396 120.570 0.177 0.000 3.108 96 I HA 0.359 4.530 4.170 0.000 0.000 0.312 96 I C 0.890 177.119 176.117 0.188 0.000 1.095 96 I CA -0.985 60.487 61.300 0.286 0.000 1.000 96 I CB 1.857 40.038 38.000 0.301 0.000 1.229 96 I HN -0.141 nan 8.210 nan 0.000 0.454 97 c N -0.670 118.034 118.600 0.174 0.000 2.485 97 c HA 0.382 4.953 4.570 0.000 0.000 0.445 97 c C 0.803 174.954 174.090 0.101 0.000 1.404 97 c CA -0.160 56.188 56.329 0.032 0.000 2.577 97 c CB -0.826 41.601 42.510 -0.137 0.000 2.780 97 c HN 0.735 nan 8.230 nan 0.000 0.574 98 Y N 4.016 124.335 120.300 0.033 0.000 2.346 98 Y HA 0.468 5.018 4.550 0.000 0.000 0.330 98 Y C -2.316 173.669 175.900 0.141 0.000 1.178 98 Y CA -1.584 56.586 58.100 0.117 0.000 1.331 98 Y CB 0.240 38.814 38.460 0.190 0.000 1.253 98 Y HN 0.161 nan 8.280 nan 0.000 0.529 99 P HA 0.295 nan 4.420 nan 0.000 0.266 99 P C -0.447 176.904 177.300 0.085 0.000 1.195 99 P CA 0.799 63.863 63.100 -0.061 0.000 0.768 99 P CB 0.558 32.144 31.700 -0.191 0.000 0.838 100 G N 1.043 109.880 108.800 0.061 0.000 2.369 100 G HA2 0.421 4.381 3.960 0.000 0.000 0.293 100 G HA3 0.421 4.381 3.960 0.000 0.000 0.293 100 G C -1.760 173.163 174.900 0.039 0.000 1.301 100 G CA -0.810 44.309 45.100 0.031 0.000 0.913 100 G HN 0.795 nan 8.290 nan 0.000 0.540 101 R N -1.723 118.769 120.500 -0.014 0.000 2.734 101 R HA 0.760 5.100 4.340 0.000 0.000 0.271 101 R C -1.629 174.659 176.300 -0.021 0.000 1.021 101 R CA -1.071 55.057 56.100 0.048 0.000 0.893 101 R CB 0.958 31.289 30.300 0.052 0.000 1.244 101 R HN 0.407 nan 8.270 nan 0.000 0.464 102 F N 1.512 121.467 119.950 0.008 0.000 2.410 102 F HA 0.262 4.789 4.527 0.001 0.000 0.348 102 F C 0.784 176.593 175.800 0.015 0.000 1.106 102 F CA 0.201 58.201 58.000 -0.001 0.000 1.163 102 F CB 1.849 40.846 39.000 -0.005 0.000 1.129 102 F HN 0.574 nan 8.300 nan 0.000 0.516 103 T N 0.060 114.698 114.554 0.141 0.000 2.897 103 T HA 0.214 4.564 4.350 0.000 0.000 0.294 103 T C 0.174 175.092 174.700 0.363 0.000 1.004 103 T CA -0.615 61.601 62.100 0.194 0.000 1.106 103 T CB 0.439 69.423 68.868 0.192 0.000 0.949 103 T HN 0.705 nan 8.240 nan 0.000 0.520 104 N N 0.772 119.652 118.700 0.299 0.000 2.754 104 N HA -0.206 4.534 4.740 0.000 0.000 0.248 104 N C 1.086 176.842 175.510 0.410 0.000 1.093 104 N CA 0.939 54.212 53.050 0.372 0.000 0.699 104 N CB -0.867 37.868 38.487 0.413 0.000 1.016 104 N HN 0.955 nan 8.380 nan 0.000 0.552 105 E N -0.241 120.110 120.200 0.251 0.000 2.085 105 E HA -0.281 4.069 4.350 0.000 0.000 0.194 105 E C 1.514 178.108 176.600 -0.010 0.000 0.994 105 E CA 1.421 57.877 56.400 0.093 0.000 0.801 105 E CB -0.134 29.616 29.700 0.084 0.000 0.743 105 E HN 0.493 nan 8.360 nan 0.000 0.453 106 E N 1.329 121.552 120.200 0.038 0.000 2.107 106 E HA -0.133 4.217 4.350 0.000 0.000 0.191 106 E C 2.173 178.774 176.600 0.001 0.000 0.982 106 E CA 1.601 58.002 56.400 0.001 0.000 0.809 106 E CB -0.095 29.617 29.700 0.020 0.000 0.756 106 E HN 0.384 nan 8.360 nan 0.000 0.459 107 S N -0.287 115.460 115.700 0.078 0.000 2.406 107 S HA -0.113 4.358 4.470 0.000 0.000 0.228 107 S C 1.923 176.525 174.600 0.003 0.000 1.020 107 S CA 0.831 59.094 58.200 0.105 0.000 0.965 107 S CB -0.328 63.019 63.200 0.244 0.000 0.798 107 S HN 0.270 nan 8.310 nan 0.000 0.488 108 L N 1.699 122.849 121.223 -0.122 0.000 2.156 108 L HA 0.228 4.568 4.340 0.000 0.000 0.208 108 L C 2.584 179.219 176.870 -0.392 0.000 1.095 108 L CA 1.322 55.846 54.840 -0.527 0.000 0.770 108 L CB -0.578 40.909 42.059 -0.953 0.000 0.914 108 L HN 0.184 nan 8.230 nan 0.000 0.439 109 R N -0.997 119.338 120.500 -0.276 0.000 2.096 109 R HA -0.160 4.180 4.340 0.000 0.000 0.235 109 R C 2.192 178.382 176.300 -0.183 0.000 1.127 109 R CA 1.681 57.643 56.100 -0.230 0.000 0.968 109 R CB -0.270 29.924 30.300 -0.177 0.000 0.861 109 R HN 0.520 nan 8.270 nan 0.000 0.440 110 Q N 0.139 119.854 119.800 -0.142 0.000 2.167 110 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 110 Q C 2.016 177.926 176.000 -0.151 0.000 0.970 110 Q CA 1.098 56.834 55.803 -0.111 0.000 0.855 110 Q CB 0.056 28.760 28.738 -0.058 0.000 0.911 110 Q HN 0.375 nan 8.270 nan 0.000 0.438 111 I N 0.042 120.492 120.570 -0.201 0.000 2.286 111 I HA -0.242 3.928 4.170 0.000 0.000 0.245 111 I C 1.914 177.772 176.117 -0.431 0.000 1.104 111 I CA 0.935 62.062 61.300 -0.289 0.000 1.397 111 I CB -0.091 37.747 38.000 -0.271 0.000 1.072 111 I HN 0.186 nan 8.210 nan 0.000 0.417 112 L N 0.182 121.190 121.223 -0.359 0.000 2.201 112 L HA -0.129 4.211 4.340 0.000 0.000 0.212 112 L C 2.631 179.380 176.870 -0.202 0.000 1.105 112 L CA 1.060 55.719 54.840 -0.302 0.000 0.775 112 L CB -0.410 41.531 42.059 -0.195 0.000 0.913 112 L HN 0.148 nan 8.230 nan 0.000 0.440 113 R N 0.294 120.689 120.500 -0.176 0.000 2.148 113 R HA -0.117 4.223 4.340 0.000 0.000 0.227 113 R C 1.787 178.018 176.300 -0.114 0.000 1.103 113 R CA 1.144 57.172 56.100 -0.120 0.000 0.983 113 R CB -0.053 30.183 30.300 -0.107 0.000 0.874 113 R HN 0.443 nan 8.270 nan 0.000 0.451 114 R N -0.311 120.092 120.500 -0.162 0.000 2.509 114 R HA 0.163 4.503 4.340 0.000 0.000 0.300 114 R C 1.248 177.432 176.300 -0.194 0.000 0.985 114 R CA 0.536 56.551 56.100 -0.140 0.000 1.092 114 R CB 0.418 30.649 30.300 -0.114 0.000 1.237 114 R HN 0.003 nan 8.270 nan 0.000 0.546 115 S N 0.198 115.726 115.700 -0.286 0.000 2.436 115 S HA 0.091 4.561 4.470 0.000 0.000 0.228 115 S C 1.650 176.162 174.600 -0.147 0.000 1.014 115 S CA 0.611 58.585 58.200 -0.377 0.000 0.950 115 S CB -0.089 62.738 63.200 -0.622 0.000 0.784 115 S HN 0.615 nan 8.310 nan 0.000 0.504 116 G N 0.360 109.096 108.800 -0.108 0.000 2.157 116 G HA2 0.277 4.238 3.960 0.000 0.000 0.248 116 G HA3 0.277 4.238 3.960 0.000 0.000 0.248 116 G C 0.971 175.795 174.900 -0.127 0.000 0.979 116 G CA 0.140 45.202 45.100 -0.065 0.000 0.650 116 G HN 1.934 nan 8.290 nan 0.000 0.529 117 G N -1.032 107.609 108.800 -0.266 0.000 2.566 117 G HA2 0.385 4.346 3.960 0.000 0.000 0.599 117 G HA3 0.385 4.346 3.960 0.000 0.000 0.599 117 G C -0.303 174.299 174.900 -0.496 0.000 1.292 117 G CA -0.147 44.491 45.100 -0.771 0.000 0.922 117 G HN 1.943 nan 8.290 nan 0.000 0.514 118 I N -2.496 117.685 120.570 -0.649 0.000 2.730 118 I HA 0.887 5.057 4.170 0.000 0.000 0.298 118 I C 0.366 176.408 176.117 -0.125 0.000 1.089 118 I CA -0.823 60.346 61.300 -0.219 0.000 1.041 118 I CB 2.280 40.208 38.000 -0.120 0.000 1.235 118 I HN 1.303 nan 8.210 nan 0.000 0.423 119 G N 3.552 112.344 108.800 -0.014 0.000 2.452 119 G HA2 0.574 4.535 3.960 0.000 0.000 0.324 119 G HA3 0.574 4.535 3.960 0.000 0.000 0.324 119 G C -1.054 173.895 174.900 0.081 0.000 1.214 119 G CA -0.705 44.416 45.100 0.035 0.000 0.947 119 G HN 0.473 nan 8.290 nan 0.000 0.478 120 K N 0.803 121.245 120.400 0.069 0.000 2.164 120 K HA 0.489 4.809 4.320 0.000 0.000 0.258 120 K C -0.687 175.974 176.600 0.102 0.000 0.951 120 K CA -0.529 55.797 56.287 0.066 0.000 0.844 120 K CB 2.661 35.180 32.500 0.032 0.000 1.099 120 K HN 0.726 nan 8.250 nan 0.000 0.435 121 E N 0.579 120.851 120.200 0.120 0.000 2.308 121 E HA 0.157 4.508 4.350 0.000 0.000 0.275 121 E C -1.189 175.439 176.600 0.047 0.000 0.890 121 E CA -0.397 56.077 56.400 0.123 0.000 0.754 121 E CB 1.816 31.665 29.700 0.249 0.000 1.207 121 E HN 0.475 nan 8.360 nan 0.000 0.426 122 S N 3.644 119.359 115.700 0.025 0.000 2.549 122 S HA 0.039 4.510 4.470 0.000 0.000 0.286 122 S C 0.997 175.546 174.600 -0.085 0.000 1.314 122 S CA 0.120 58.304 58.200 -0.027 0.000 1.062 122 S CB 0.437 63.637 63.200 0.000 0.000 0.865 122 S HN 0.683 nan 8.310 nan 0.000 0.498 123 M N 3.942 123.385 119.600 -0.262 0.000 2.541 123 M HA 0.188 4.668 4.480 0.000 0.000 0.252 123 M C 1.518 177.556 176.300 -0.437 0.000 1.125 123 M CA 0.715 55.683 55.300 -0.554 0.000 1.091 123 M CB -0.202 31.801 32.600 -0.996 0.000 1.420 123 M HN 1.010 nan 8.290 nan 0.000 0.486 124 G N 1.441 110.095 108.800 -0.243 0.000 2.225 124 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 124 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 124 G C -0.224 174.649 174.900 -0.044 0.000 1.060 124 G CA -0.400 44.644 45.100 -0.092 0.000 0.833 124 G HN 0.460 nan 8.290 nan 0.000 0.498 125 F N 1.562 121.518 119.950 0.009 0.000 2.424 125 F HA 0.498 5.025 4.527 0.000 0.000 0.356 125 F C 1.254 176.893 175.800 -0.267 0.000 1.110 125 F CA -0.031 57.881 58.000 -0.147 0.000 1.161 125 F CB 1.404 40.324 39.000 -0.133 0.000 1.115 125 F HN 0.202 nan 8.300 nan 0.000 0.507 126 T N 0.406 114.873 114.554 -0.145 0.000 2.856 126 T HA 0.596 4.947 4.350 0.000 0.000 0.283 126 T C -1.098 173.405 174.700 -0.328 0.000 1.008 126 T CA -0.793 61.224 62.100 -0.139 0.000 0.997 126 T CB 1.433 70.303 68.868 0.003 0.000 0.992 126 T HN 0.348 nan 8.240 nan 0.000 0.454 127 Y N 0.211 120.589 120.300 0.130 0.000 2.524 127 Y HA 0.723 5.273 4.550 0.000 0.000 0.344 127 Y C 0.487 176.422 175.900 0.058 0.000 1.012 127 Y CA -0.951 57.211 58.100 0.103 0.000 1.068 127 Y CB 2.644 41.184 38.460 0.133 0.000 1.249 127 Y HN 0.820 nan 8.280 nan 0.000 0.468 128 S N 0.183 115.994 115.700 0.185 0.000 2.548 128 S HA 0.550 5.020 4.470 0.000 0.000 0.276 128 S C 0.306 174.926 174.600 0.033 0.000 1.129 128 S CA 0.061 58.312 58.200 0.085 0.000 0.931 128 S CB 1.063 64.290 63.200 0.046 0.000 1.068 128 S HN 1.390 nan 8.310 nan 0.000 0.480 129 G N 2.557 111.361 108.800 0.006 0.000 2.159 129 G HA2 -0.207 3.754 3.960 0.000 0.000 0.256 129 G HA3 -0.207 3.754 3.960 0.000 0.000 0.256 129 G C -0.102 174.750 174.900 -0.080 0.000 0.977 129 G CA 0.838 45.914 45.100 -0.040 0.000 0.652 129 G HN 1.509 nan 8.290 nan 0.000 0.531 130 I N -4.023 116.517 120.570 -0.049 0.000 3.174 130 I HA 0.888 5.059 4.170 0.000 0.000 0.313 130 I C -0.058 176.061 176.117 0.004 0.000 1.155 130 I CA -2.110 59.153 61.300 -0.063 0.000 0.977 130 I CB 1.308 39.216 38.000 -0.153 0.000 1.248 130 I HN -0.011 nan 8.210 nan 0.000 0.453 131 R N 0.455 120.964 120.500 0.016 0.000 2.457 131 R HA 0.616 4.956 4.340 0.000 0.000 0.284 131 R C 0.013 176.303 176.300 -0.016 0.000 1.024 131 R CA -0.328 55.767 56.100 -0.009 0.000 1.025 131 R CB 1.461 31.730 30.300 -0.051 0.000 1.063 131 R HN 0.838 nan 8.270 nan 0.000 0.493 132 T N 0.269 114.805 114.554 -0.030 0.000 2.958 132 T HA -0.009 4.341 4.350 0.000 0.000 0.256 132 T C 0.396 175.067 174.700 -0.049 0.000 0.983 132 T CA -0.067 62.012 62.100 -0.035 0.000 0.924 132 T CB 0.134 69.023 68.868 0.036 0.000 1.136 132 T HN 0.638 nan 8.240 nan 0.000 0.506 133 N N 1.373 120.028 118.700 -0.075 0.000 2.389 133 N HA 0.207 4.948 4.740 0.000 0.000 0.237 133 N C 0.601 176.000 175.510 -0.186 0.000 1.148 133 N CA -0.374 52.625 53.050 -0.085 0.000 0.854 133 N CB -0.426 38.026 38.487 -0.058 0.000 1.115 133 N HN 0.194 nan 8.380 nan 0.000 0.492 134 G N -0.487 108.131 108.800 -0.304 0.000 2.299 134 G HA2 0.476 4.436 3.960 0.000 0.000 0.256 134 G HA3 0.476 4.436 3.960 0.000 0.000 0.256 134 G C -0.338 174.284 174.900 -0.462 0.000 1.259 134 G CA 0.048 44.778 45.100 -0.616 0.000 0.943 134 G HN 0.578 nan 8.290 nan 0.000 0.479 135 A N 2.026 124.606 122.820 -0.400 0.000 2.437 135 A HA 0.954 5.275 4.320 0.000 0.000 0.292 135 A C -0.110 177.485 177.584 0.018 0.000 1.173 135 A CA -0.521 51.476 52.037 -0.067 0.000 0.785 135 A CB 2.272 21.259 19.000 -0.021 0.000 1.351 135 A HN 1.208 nan 8.150 nan 0.000 0.431 136 T N -1.183 113.502 114.554 0.219 0.000 2.982 136 T HA 0.429 4.780 4.350 0.000 0.000 0.321 136 T C 0.641 175.461 174.700 0.200 0.000 1.229 136 T CA 0.325 62.595 62.100 0.283 0.000 1.044 136 T CB 1.141 70.351 68.868 0.569 0.000 1.184 136 T HN 1.561 nan 8.240 nan 0.000 0.477 137 S N 2.393 118.185 115.700 0.153 0.000 2.607 137 S HA 0.193 4.663 4.470 0.000 0.000 0.224 137 S C 1.959 176.615 174.600 0.093 0.000 0.969 137 S CA 0.488 58.746 58.200 0.096 0.000 0.927 137 S CB -0.245 62.994 63.200 0.065 0.000 0.772 137 S HN 0.843 nan 8.310 nan 0.000 0.533 138 A N 0.305 123.213 122.820 0.146 0.000 1.975 138 A HA 0.211 4.531 4.320 0.000 0.000 0.215 138 A C 1.263 178.881 177.584 0.056 0.000 1.170 138 A CA 0.489 52.589 52.037 0.105 0.000 0.656 138 A CB -0.584 18.502 19.000 0.144 0.000 0.821 138 A HN 0.664 nan 8.150 nan 0.000 0.449 139 c N 2.253 120.886 118.600 0.054 0.000 2.364 139 c HA 0.411 4.982 4.570 0.000 0.000 0.405 139 c C 0.700 174.783 174.090 -0.012 0.000 1.122 139 c CA -0.533 55.760 56.329 -0.059 0.000 1.601 139 c CB -1.599 40.774 42.510 -0.228 0.000 1.601 139 c HN 0.532 nan 8.230 nan 0.000 0.509 140 T N 0.106 114.660 114.554 0.001 0.000 2.727 140 T HA 0.359 4.709 4.350 0.000 0.000 0.295 140 T C -0.238 174.462 174.700 0.000 0.000 0.915 140 T CA -0.184 61.922 62.100 0.011 0.000 1.066 140 T CB 0.784 69.660 68.868 0.014 0.000 0.891 140 T HN 0.714 nan 8.240 nan 0.000 0.516 141 R N 3.305 123.809 120.500 0.007 0.000 2.518 141 R HA 0.436 4.776 4.340 0.000 0.000 0.296 141 R C -0.748 175.560 176.300 0.012 0.000 1.080 141 R CA -0.235 55.867 56.100 0.004 0.000 0.922 141 R CB 0.972 31.271 30.300 -0.000 0.000 1.184 141 R HN 0.909 nan 8.270 nan 0.000 0.445 145 S N -0.048 115.668 115.700 0.026 0.000 3.551 145 S HA -0.060 4.410 4.470 0.000 0.000 0.547 145 S C 0.362 174.993 174.600 0.051 0.000 0.699 145 S CA 1.351 59.574 58.200 0.039 0.000 1.399 145 S CB -1.138 62.076 63.200 0.024 0.000 0.922 145 S HN 1.968 nan 8.310 nan 0.000 0.818 146 S N 2.472 118.218 115.700 0.077 0.000 3.137 146 S HA 1.016 5.486 4.470 0.000 0.000 0.292 146 S C -1.029 173.705 174.600 0.224 0.000 1.041 146 S CA -0.123 58.144 58.200 0.112 0.000 0.956 146 S CB 0.976 64.221 63.200 0.074 0.000 1.360 146 S HN 1.073 nan 8.310 nan 0.000 0.690 147 F N -0.379 119.571 119.950 0.000 0.000 2.789 147 F HA 0.555 5.082 4.527 0.001 0.000 0.319 147 F C -1.697 174.074 175.800 -0.048 0.000 1.168 147 F CA -1.398 56.597 58.000 -0.008 0.000 0.934 147 F CB 0.440 39.511 39.000 0.118 0.000 1.375 147 F HN 0.631 nan 8.300 nan 0.000 0.480 148 Y N 2.167 121.953 120.300 -0.856 0.000 2.721 148 Y HA 0.270 4.821 4.550 0.000 0.000 0.329 148 Y C 1.344 177.137 175.900 -0.177 0.000 1.211 148 Y CA 0.705 58.484 58.100 -0.536 0.000 1.512 148 Y CB 0.447 38.465 38.460 -0.737 0.000 1.249 148 Y HN 0.638 nan 8.280 nan 0.000 0.549 149 A N 2.854 125.703 122.820 0.049 0.000 1.972 149 A HA -0.144 4.176 4.320 0.000 0.000 0.219 149 A C 1.698 179.327 177.584 0.075 0.000 1.169 149 A CA 1.446 53.522 52.037 0.065 0.000 0.635 149 A CB -0.140 18.885 19.000 0.043 0.000 0.810 149 A HN 0.776 nan 8.150 nan 0.000 0.446 150 E N -1.095 119.135 120.200 0.050 0.000 2.474 150 E HA 0.172 4.523 4.350 0.000 0.000 0.195 150 E C 0.005 176.633 176.600 0.047 0.000 1.039 150 E CA 0.168 56.585 56.400 0.029 0.000 0.881 150 E CB 0.170 29.859 29.700 -0.019 0.000 0.970 150 E HN 0.487 nan 8.360 nan 0.000 0.486 151 M N 0.385 120.047 119.600 0.104 0.000 2.761 151 M HA 0.429 4.909 4.480 0.000 0.000 0.305 151 M C -0.161 176.338 176.300 0.332 0.000 1.235 151 M CA -0.680 54.722 55.300 0.170 0.000 0.850 151 M CB 1.844 34.529 32.600 0.142 0.000 1.744 151 M HN -0.379 nan 8.290 nan 0.000 0.480 152 K N 0.913 121.472 120.400 0.264 0.000 2.541 152 K HA 0.277 4.597 4.320 0.000 0.000 0.250 152 K C -1.595 175.018 176.600 0.021 0.000 0.950 152 K CA -0.321 56.072 56.287 0.177 0.000 0.805 152 K CB 2.359 34.923 32.500 0.107 0.000 1.166 152 K HN 0.677 nan 8.250 nan 0.000 0.430 153 W N 6.378 127.432 121.300 -0.411 0.000 2.387 153 W HA 0.276 4.936 4.660 0.001 0.000 0.310 153 W C -0.830 175.488 176.519 -0.335 0.000 1.181 153 W CA -1.052 55.944 57.345 -0.582 0.000 1.333 153 W CB -0.113 28.699 29.460 -1.079 0.000 1.286 153 W HN 0.424 nan 8.180 nan 0.000 0.455 154 L N 8.699 130.030 121.223 0.180 0.000 2.275 154 L HA 0.429 4.770 4.340 0.000 0.000 0.288 154 L C -0.206 176.893 176.870 0.382 0.000 1.046 154 L CA -0.954 53.993 54.840 0.178 0.000 0.805 154 L CB 0.575 42.718 42.059 0.140 0.000 1.193 154 L HN 0.211 nan 8.230 nan 0.000 0.426 155 L N 0.130 121.556 121.223 0.337 0.000 2.502 155 L HA 0.654 4.994 4.340 0.000 0.000 0.253 155 L C -0.026 177.069 176.870 0.376 0.000 1.070 155 L CA -0.947 54.104 54.840 0.351 0.000 0.871 155 L CB 0.799 42.786 42.059 -0.120 0.000 1.487 155 L HN 0.275 nan 8.230 nan 0.000 0.408 156 S N 0.545 116.434 115.700 0.316 0.000 2.589 156 S HA 0.182 4.652 4.470 0.000 0.000 0.265 156 S C 0.938 175.558 174.600 0.034 0.000 1.342 156 S CA -0.335 57.973 58.200 0.181 0.000 1.005 156 S CB 0.117 63.411 63.200 0.158 0.000 0.909 156 S HN 0.711 nan 8.310 nan 0.000 0.555 157 N N 2.210 120.911 118.700 0.002 0.000 2.443 157 N HA -0.103 4.638 4.740 0.000 0.000 0.184 157 N C 0.750 176.240 175.510 -0.032 0.000 1.037 157 N CA 0.213 53.249 53.050 -0.022 0.000 0.896 157 N CB -0.572 37.901 38.487 -0.024 0.000 0.959 157 N HN 0.507 nan 8.380 nan 0.000 0.442 158 N N 0.711 119.404 118.700 -0.012 0.000 1.772 158 N HA -0.243 4.497 4.740 0.000 0.000 0.218 158 N C 0.429 175.960 175.510 0.036 0.000 1.389 158 N CA 1.002 54.061 53.050 0.015 0.000 0.875 158 N CB -0.635 37.859 38.487 0.012 0.000 1.370 158 N HN 0.316 nan 8.380 nan 0.000 0.677 159 A N 0.429 123.270 122.820 0.034 0.000 2.445 159 A HA 0.533 4.853 4.320 0.000 0.000 0.242 159 A C 0.610 178.248 177.584 0.091 0.000 1.075 159 A CA 0.197 52.262 52.037 0.046 0.000 0.777 159 A CB 0.413 19.430 19.000 0.027 0.000 1.013 159 A HN 0.307 nan 8.150 nan 0.000 0.493 160 A N 1.590 124.460 122.820 0.084 0.000 2.451 160 A HA 0.465 4.785 4.320 0.000 0.000 0.266 160 A C -0.189 177.486 177.584 0.151 0.000 1.119 160 A CA -0.231 51.879 52.037 0.122 0.000 0.786 160 A CB -0.425 18.623 19.000 0.080 0.000 1.061 160 A HN 0.876 nan 8.150 nan 0.000 0.503 161 F N 6.117 126.124 119.950 0.094 0.000 2.467 161 F HA 0.380 4.908 4.527 0.000 0.000 0.362 161 F C -1.483 174.355 175.800 0.063 0.000 1.090 161 F CA -1.668 56.398 58.000 0.110 0.000 1.202 161 F CB 0.859 39.974 39.000 0.192 0.000 1.113 161 F HN 0.436 nan 8.300 nan 0.000 0.541 162 P HA 0.013 nan 4.420 nan 0.000 0.275 162 P C -1.418 175.864 177.300 -0.030 0.000 1.228 162 P CA -0.449 62.585 63.100 -0.111 0.000 0.786 162 P CB 0.913 32.488 31.700 -0.209 0.000 0.927 163 Q N 2.145 121.930 119.800 -0.024 0.000 2.255 163 Q HA 0.257 4.597 4.340 0.000 0.000 0.280 163 Q C -0.596 175.298 176.000 -0.177 0.000 1.068 163 Q CA 0.853 56.616 55.803 -0.067 0.000 0.911 163 Q CB -0.084 28.623 28.738 -0.053 0.000 1.157 163 Q HN 0.443 nan 8.270 nan 0.000 0.380 164 M N 2.643 122.031 119.600 -0.353 0.000 2.591 164 M HA 0.577 5.057 4.480 0.000 0.000 0.306 164 M C -1.194 174.766 176.300 -0.566 0.000 1.190 164 M CA -0.413 54.590 55.300 -0.495 0.000 0.889 164 M CB 2.460 34.652 32.600 -0.680 0.000 1.728 164 M HN 0.599 nan 8.290 nan 0.000 0.458 165 T N 3.391 117.746 114.554 -0.333 0.000 2.928 165 T HA 0.550 4.901 4.350 0.000 0.000 0.296 165 T C -1.268 173.376 174.700 -0.093 0.000 1.000 165 T CA -0.958 61.026 62.100 -0.194 0.000 0.989 165 T CB 1.364 70.164 68.868 -0.113 0.000 1.005 165 T HN 0.397 nan 8.240 nan 0.000 0.442 166 K N 1.874 122.267 120.400 -0.012 0.000 2.443 166 K HA 0.821 5.142 4.320 0.000 0.000 0.252 166 K C -0.984 175.705 176.600 0.149 0.000 0.933 166 K CA -0.677 55.569 56.287 -0.069 0.000 0.792 166 K CB 2.569 34.752 32.500 -0.528 0.000 1.185 166 K HN 0.732 nan 8.250 nan 0.000 0.425 167 A N 2.647 125.648 122.820 0.302 0.000 2.365 167 A HA 0.671 4.992 4.320 0.000 0.000 0.318 167 A C -1.826 176.121 177.584 0.605 0.000 1.091 167 A CA -0.666 51.590 52.037 0.366 0.000 0.763 167 A CB 1.084 20.188 19.000 0.174 0.000 1.248 167 A HN 0.668 nan 8.150 nan 0.000 0.442 168 Y N 1.833 122.351 120.300 0.364 0.000 2.373 168 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 168 Y C -0.186 175.791 175.900 0.127 0.000 0.979 168 Y CA -0.589 57.651 58.100 0.234 0.000 1.080 168 Y CB 1.358 39.951 38.460 0.222 0.000 1.190 168 Y HN 0.788 nan 8.280 nan 0.000 0.446 169 R N 4.704 124.886 120.500 -0.531 0.000 2.312 169 R HA 0.290 4.630 4.340 0.000 0.000 0.311 169 R C -0.812 175.004 176.300 -0.807 0.000 1.004 169 R CA -0.687 55.132 56.100 -0.470 0.000 0.902 169 R CB 0.646 30.809 30.300 -0.228 0.000 1.073 169 R HN 0.783 nan 8.270 nan 0.000 0.457 170 N N 5.570 124.024 118.700 -0.410 0.000 2.416 170 N HA 0.063 4.803 4.740 0.000 0.000 0.265 170 N C -1.904 173.558 175.510 -0.080 0.000 1.195 170 N CA -1.851 51.108 53.050 -0.150 0.000 0.943 170 N CB 1.260 39.799 38.487 0.086 0.000 1.115 170 N HN 0.434 nan 8.380 nan 0.000 0.481 171 P HA 0.091 nan 4.420 nan 0.000 0.252 171 P C 0.253 177.523 177.300 -0.050 0.000 1.218 171 P CA 0.412 63.479 63.100 -0.055 0.000 0.807 171 P CB 0.734 32.401 31.700 -0.055 0.000 1.072 172 R N 0.885 121.357 120.500 -0.046 0.000 2.519 172 R HA 0.199 4.539 4.340 0.000 0.000 0.244 172 R C 1.578 177.844 176.300 -0.057 0.000 1.241 172 R CA -0.234 55.778 56.100 -0.146 0.000 1.120 172 R CB 0.136 30.150 30.300 -0.477 0.000 1.333 172 R HN 0.089 nan 8.270 nan 0.000 0.587 173 N N 0.731 119.384 118.700 -0.078 0.000 2.373 173 N HA -0.039 4.701 4.740 0.000 0.000 0.181 173 N C -0.282 175.245 175.510 0.030 0.000 1.082 173 N CA 0.354 53.392 53.050 -0.021 0.000 0.885 173 N CB 0.475 38.941 38.487 -0.035 0.000 0.977 173 N HN 0.407 nan 8.380 nan 0.000 0.462 174 K N 0.080 120.519 120.400 0.066 0.000 2.395 174 K HA 0.626 4.947 4.320 0.000 0.000 0.245 174 K C -3.264 173.476 176.600 0.234 0.000 1.017 174 K CA -2.056 54.317 56.287 0.144 0.000 0.852 174 K CB 1.375 33.965 32.500 0.150 0.000 1.311 174 K HN -0.298 nan 8.250 nan 0.000 0.452 175 P HA 0.043 nan 4.420 nan 0.000 0.268 175 P C -1.166 176.138 177.300 0.005 0.000 1.204 175 P CA -0.148 63.032 63.100 0.133 0.000 0.768 175 P CB 0.831 32.610 31.700 0.133 0.000 0.842 176 A N 3.511 126.292 122.820 -0.065 0.000 2.290 176 A HA 0.457 4.778 4.320 0.000 0.000 0.310 176 A C -0.646 176.765 177.584 -0.288 0.000 1.202 176 A CA -0.518 51.248 52.037 -0.452 0.000 0.837 176 A CB 0.041 18.870 19.000 -0.285 0.000 1.139 176 A HN 0.549 nan 8.150 nan 0.000 0.509 177 L N 4.909 125.866 121.223 -0.444 0.000 2.295 177 L HA 0.366 4.706 4.340 0.000 0.000 0.288 177 L C -0.669 176.163 176.870 -0.064 0.000 1.079 177 L CA -0.191 54.540 54.840 -0.181 0.000 0.830 177 L CB -0.002 41.906 42.059 -0.252 0.000 1.200 177 L HN 0.506 nan 8.230 nan 0.000 0.438 178 I N 6.385 127.035 120.570 0.133 0.000 2.342 178 I HA 0.329 4.500 4.170 0.000 0.000 0.291 178 I C -0.032 176.331 176.117 0.410 0.000 1.010 178 I CA -0.345 61.115 61.300 0.267 0.000 1.308 178 I CB 1.213 39.444 38.000 0.385 0.000 1.400 178 I HN 0.390 nan 8.210 nan 0.000 0.488 179 I N 6.695 127.465 120.570 0.334 0.000 2.509 179 I HA 0.455 4.625 4.170 0.000 0.000 0.293 179 I C -0.605 175.723 176.117 0.352 0.000 1.020 179 I CA -0.572 60.874 61.300 0.243 0.000 1.088 179 I CB 1.622 39.644 38.000 0.037 0.000 1.267 179 I HN 0.760 nan 8.210 nan 0.000 0.430 180 W N 4.099 125.462 121.300 0.106 0.000 3.062 180 W HA 0.852 5.512 4.660 0.000 0.000 0.336 180 W C -0.869 175.607 176.519 -0.072 0.000 1.224 180 W CA -1.067 56.242 57.345 -0.060 0.000 1.159 180 W CB 1.160 30.621 29.460 0.002 0.000 1.454 180 W HN 0.678 nan 8.180 nan 0.000 0.569 181 G N 0.486 109.145 108.800 -0.235 0.000 2.498 181 G HA2 0.659 4.619 3.960 0.000 0.000 0.312 181 G HA3 0.659 4.619 3.960 0.000 0.000 0.312 181 G C -2.146 172.485 174.900 -0.449 0.000 1.230 181 G CA -1.131 43.602 45.100 -0.612 0.000 0.968 181 G HN 0.642 nan 8.290 nan 0.000 0.481 182 V N 1.752 121.395 119.914 -0.453 0.000 2.409 182 V HA 0.318 4.439 4.120 0.000 0.000 0.291 182 V C -0.270 175.518 176.094 -0.510 0.000 1.020 182 V CA -0.884 61.193 62.300 -0.372 0.000 0.848 182 V CB 1.355 33.028 31.823 -0.249 0.000 0.990 182 V HN 0.838 nan 8.190 nan 0.000 0.430 183 H N 5.527 124.260 119.070 -0.562 0.000 2.652 183 H HA 0.334 4.891 4.556 0.000 0.000 0.298 183 H C -0.857 174.247 175.328 -0.373 0.000 1.076 183 H CA -0.604 55.176 56.048 -0.447 0.000 1.360 183 H CB 0.563 30.092 29.762 -0.388 0.000 1.421 183 H HN 0.696 nan 8.280 nan 0.000 0.464 184 H N 4.130 122.906 119.070 -0.490 0.000 2.597 184 H HA 0.125 4.682 4.556 0.000 0.000 0.303 184 H C 0.253 175.277 175.328 -0.507 0.000 1.057 184 H CA -0.582 55.251 56.048 -0.358 0.000 1.261 184 H CB 1.053 30.719 29.762 -0.159 0.000 1.397 184 H HN 0.538 nan 8.280 nan 0.000 0.461 185 S N 1.844 117.374 115.700 -0.283 0.000 2.596 185 S HA -0.078 4.392 4.470 0.000 0.000 0.260 185 S C 1.637 176.270 174.600 0.055 0.000 1.336 185 S CA -0.514 57.650 58.200 -0.060 0.000 0.993 185 S CB 1.240 64.533 63.200 0.155 0.000 0.923 185 S HN 0.716 nan 8.310 nan 0.000 0.567 186 E N 0.898 121.172 120.200 0.124 0.000 2.150 186 E HA -0.063 4.287 4.350 0.000 0.000 0.193 186 E C 0.532 177.174 176.600 0.071 0.000 0.985 186 E CA 0.972 57.429 56.400 0.095 0.000 0.814 186 E CB 0.143 29.908 29.700 0.108 0.000 0.752 186 E HN 0.621 nan 8.360 nan 0.000 0.466 187 S N -3.096 112.652 115.700 0.080 0.000 2.672 187 S HA 0.262 4.732 4.470 0.000 0.000 0.271 187 S C 0.748 175.393 174.600 0.075 0.000 1.171 187 S CA -0.322 57.917 58.200 0.066 0.000 0.817 187 S CB 1.067 64.300 63.200 0.055 0.000 1.150 187 S HN -0.156 nan 8.310 nan 0.000 0.478 188 V N 1.690 121.643 119.914 0.064 0.000 2.407 188 V HA -0.119 4.001 4.120 0.000 0.000 0.248 188 V C 2.648 178.784 176.094 0.070 0.000 1.055 188 V CA 2.541 64.882 62.300 0.068 0.000 1.049 188 V CB -1.256 30.599 31.823 0.054 0.000 0.662 188 V HN 0.904 nan 8.190 nan 0.000 0.455 189 S N -0.692 115.042 115.700 0.057 0.000 2.382 189 S HA -0.239 4.231 4.470 0.000 0.000 0.228 189 S C 1.989 176.620 174.600 0.051 0.000 1.027 189 S CA 1.654 59.883 58.200 0.048 0.000 0.991 189 S CB -0.235 62.987 63.200 0.037 0.000 0.823 189 S HN 0.717 nan 8.310 nan 0.000 0.469 190 E N 0.941 121.181 120.200 0.067 0.000 2.107 190 E HA -0.160 4.190 4.350 0.000 0.000 0.191 190 E C 2.245 178.898 176.600 0.088 0.000 0.982 190 E CA 0.641 57.085 56.400 0.072 0.000 0.809 190 E CB -0.083 29.682 29.700 0.109 0.000 0.756 190 E HN 0.543 nan 8.360 nan 0.000 0.459 191 Q N -0.127 119.762 119.800 0.148 0.000 2.124 191 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 191 Q C 1.870 177.982 176.000 0.185 0.000 0.977 191 Q CA 2.057 58.007 55.803 0.245 0.000 0.850 191 Q CB 0.050 28.929 28.738 0.234 0.000 0.901 191 Q HN 0.210 nan 8.270 nan 0.000 0.429 192 T N 0.701 115.322 114.554 0.113 0.000 2.746 192 T HA -0.154 4.196 4.350 0.000 0.000 0.267 192 T C 1.616 176.338 174.700 0.036 0.000 1.039 192 T CA 1.432 63.583 62.100 0.084 0.000 1.142 192 T CB -0.149 68.757 68.868 0.064 0.000 0.866 192 T HN 0.287 nan 8.240 nan 0.000 0.444 193 K N 0.641 121.039 120.400 -0.003 0.000 2.057 193 K HA -0.011 4.309 4.320 0.000 0.000 0.207 193 K C 2.154 178.675 176.600 -0.132 0.000 1.049 193 K CA 1.109 57.366 56.287 -0.050 0.000 0.931 193 K CB -0.196 32.274 32.500 -0.050 0.000 0.714 193 K HN 0.306 nan 8.250 nan 0.000 0.440 194 L N -0.938 120.122 121.223 -0.270 0.000 2.162 194 L HA -0.081 4.259 4.340 0.000 0.000 0.205 194 L C 1.230 177.757 176.870 -0.571 0.000 1.086 194 L CA 0.971 55.447 54.840 -0.606 0.000 0.778 194 L CB -0.048 41.352 42.059 -1.098 0.000 0.928 194 L HN 0.219 nan 8.230 nan 0.000 0.446 195 Y N -0.860 119.496 120.300 0.094 0.000 2.563 195 Y HA 0.510 5.060 4.550 0.000 0.000 0.250 195 Y C 1.076 177.067 175.900 0.152 0.000 1.126 195 Y CA -0.128 58.047 58.100 0.124 0.000 1.231 195 Y CB 0.594 39.061 38.460 0.013 0.000 1.288 195 Y HN 0.090 nan 8.280 nan 0.000 0.537 196 G N 1.306 110.224 108.800 0.196 0.000 2.712 196 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 196 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 196 G C -0.101 174.885 174.900 0.144 0.000 1.321 196 G CA -0.559 44.632 45.100 0.152 0.000 0.813 196 G HN 0.514 nan 8.290 nan 0.000 0.599 197 S N 0.182 115.943 115.700 0.102 0.000 2.596 197 S HA 0.839 5.309 4.470 0.000 0.000 0.260 197 S C 1.181 175.833 174.600 0.087 0.000 1.336 197 S CA 0.888 59.140 58.200 0.087 0.000 0.993 197 S CB 1.443 64.680 63.200 0.063 0.000 0.923 197 S HN 2.953 nan 8.310 nan 0.000 0.567 198 G N 0.768 109.611 108.800 0.073 0.000 2.663 198 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 198 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 198 G C -0.973 173.965 174.900 0.064 0.000 1.288 198 G CA -0.822 44.316 45.100 0.063 0.000 0.836 198 G HN 0.873 nan 8.290 nan 0.000 0.584 199 N N 0.719 119.449 118.700 0.050 0.000 2.482 199 N HA 0.442 5.183 4.740 0.000 0.000 0.260 199 N C 0.097 175.632 175.510 0.041 0.000 1.236 199 N CA 0.124 53.200 53.050 0.044 0.000 0.938 199 N CB 0.820 39.327 38.487 0.034 0.000 1.128 199 N HN 0.500 nan 8.380 nan 0.000 0.448 200 K N 1.337 121.755 120.400 0.030 0.000 2.316 200 K HA 0.539 4.859 4.320 0.000 0.000 0.251 200 K C -0.854 175.758 176.600 0.021 0.000 0.934 200 K CA -0.733 55.562 56.287 0.013 0.000 0.802 200 K CB 2.306 34.786 32.500 -0.034 0.000 1.171 200 K HN 0.376 nan 8.250 nan 0.000 0.426 201 L N 2.537 123.777 121.223 0.028 0.000 2.455 201 L HA 0.558 4.899 4.340 0.000 0.000 0.264 201 L C -1.522 175.392 176.870 0.072 0.000 0.968 201 L CA -0.488 54.381 54.840 0.049 0.000 0.827 201 L CB 1.677 43.753 42.059 0.029 0.000 1.317 201 L HN 0.596 nan 8.230 nan 0.000 0.407 202 I N 3.525 124.175 120.570 0.133 0.000 2.389 202 I HA 0.458 4.628 4.170 0.000 0.000 0.288 202 I C -0.616 175.627 176.117 0.210 0.000 0.999 202 I CA -0.244 61.155 61.300 0.164 0.000 1.129 202 I CB 2.047 40.186 38.000 0.232 0.000 1.288 202 I HN 0.539 nan 8.210 nan 0.000 0.444 203 T N 5.645 120.258 114.554 0.099 0.000 2.792 203 T HA 0.549 4.899 4.350 0.000 0.000 0.280 203 T C -0.363 174.336 174.700 -0.001 0.000 0.990 203 T CA -0.533 61.600 62.100 0.054 0.000 0.960 203 T CB 1.850 70.709 68.868 -0.014 0.000 0.939 203 T HN 0.156 nan 8.240 nan 0.000 0.439 204 V N 4.538 124.456 119.914 0.006 0.000 2.444 204 V HA 0.602 4.722 4.120 0.000 0.000 0.294 204 V C -0.065 176.003 176.094 -0.043 0.000 1.022 204 V CA -0.843 61.337 62.300 -0.199 0.000 0.850 204 V CB 1.543 33.096 31.823 -0.449 0.000 0.992 204 V HN 0.733 nan 8.190 nan 0.000 0.426 205 R N 2.544 122.954 120.500 -0.148 0.000 2.621 205 R HA 0.759 5.099 4.340 0.000 0.000 0.284 205 R C -0.436 175.836 176.300 -0.047 0.000 0.998 205 R CA -0.324 55.756 56.100 -0.034 0.000 0.895 205 R CB 2.515 32.779 30.300 -0.061 0.000 1.195 205 R HN 0.914 nan 8.270 nan 0.000 0.450 206 S N -0.410 115.319 115.700 0.049 0.000 2.900 206 S HA 0.248 4.719 4.470 0.000 0.000 0.320 206 S C 0.854 175.481 174.600 0.046 0.000 1.130 206 S CA -0.202 58.020 58.200 0.037 0.000 0.863 206 S CB 1.261 64.499 63.200 0.064 0.000 1.295 206 S HN 0.537 nan 8.310 nan 0.000 0.596 207 S N -0.129 115.598 115.700 0.044 0.000 2.489 207 S HA 0.162 4.632 4.470 0.000 0.000 0.228 207 S C 1.061 175.690 174.600 0.048 0.000 0.995 207 S CA 0.421 58.643 58.200 0.035 0.000 0.934 207 S CB -0.501 62.717 63.200 0.030 0.000 0.771 207 S HN 0.672 nan 8.310 nan 0.000 0.522 208 K N -1.093 119.357 120.400 0.083 0.000 2.412 208 K HA 0.291 4.611 4.320 0.000 0.000 0.202 208 K C -0.804 175.878 176.600 0.137 0.000 1.102 208 K CA -0.139 56.205 56.287 0.095 0.000 1.027 208 K CB 0.688 33.252 32.500 0.107 0.000 0.931 208 K HN 0.451 nan 8.250 nan 0.000 0.557 209 Y N 1.343 121.648 120.300 0.007 0.000 2.446 209 Y HA 0.348 4.898 4.550 0.000 0.000 0.345 209 Y C -1.432 174.456 175.900 -0.020 0.000 0.984 209 Y CA -0.658 57.447 58.100 0.009 0.000 1.058 209 Y CB 1.878 40.365 38.460 0.045 0.000 1.220 209 Y HN -0.189 nan 8.280 nan 0.000 0.455 210 Q N 5.151 124.625 119.800 -0.543 0.000 2.371 210 Q HA 0.345 4.686 4.340 0.000 0.000 0.244 210 Q C -2.017 173.667 176.000 -0.527 0.000 0.882 210 Q CA -0.644 54.940 55.803 -0.365 0.000 0.866 210 Q CB 1.438 30.052 28.738 -0.205 0.000 1.399 210 Q HN 0.718 nan 8.270 nan 0.000 0.432 211 Q N 1.149 120.726 119.800 -0.371 0.000 2.377 211 Q HA 0.545 4.885 4.340 0.000 0.000 0.279 211 Q C -1.530 174.267 176.000 -0.338 0.000 1.049 211 Q CA -0.498 55.067 55.803 -0.397 0.000 0.825 211 Q CB 2.828 31.338 28.738 -0.381 0.000 1.401 211 Q HN 0.661 nan 8.270 nan 0.000 0.404 212 S N 1.329 116.720 115.700 -0.515 0.000 2.513 212 S HA 0.792 5.263 4.470 0.000 0.000 0.299 212 S C -1.154 173.082 174.600 -0.606 0.000 1.087 212 S CA -0.437 57.545 58.200 -0.364 0.000 1.012 212 S CB 0.770 63.857 63.200 -0.187 0.000 1.044 212 S HN 0.357 nan 8.310 nan 0.000 0.485 213 F N 1.240 121.206 119.950 0.028 0.000 2.539 213 F HA 0.462 4.990 4.527 0.000 0.000 0.318 213 F C 0.528 176.345 175.800 0.028 0.000 1.135 213 F CA -0.732 57.288 58.000 0.033 0.000 0.915 213 F CB 2.064 41.101 39.000 0.062 0.000 1.176 213 F HN 0.477 nan 8.300 nan 0.000 0.440 214 T N 1.130 115.798 114.554 0.191 0.000 2.797 214 T HA 0.612 4.963 4.350 0.000 0.000 0.279 214 T C -2.730 172.055 174.700 0.142 0.000 0.991 214 T CA -2.268 59.906 62.100 0.123 0.000 0.979 214 T CB 1.600 70.514 68.868 0.078 0.000 0.943 214 T HN 0.223 nan 8.240 nan 0.000 0.444 215 P HA 0.201 nan 4.420 nan 0.000 0.271 215 P C -0.751 176.659 177.300 0.184 0.000 1.216 215 P CA -0.361 62.749 63.100 0.017 0.000 0.776 215 P CB 0.543 32.171 31.700 -0.121 0.000 0.881 216 N N 3.027 121.977 118.700 0.418 0.000 2.776 216 N HA 0.202 4.943 4.740 0.000 0.000 0.245 216 N C -2.324 173.274 175.510 0.147 0.000 1.121 216 N CA -1.698 51.475 53.050 0.204 0.000 0.852 216 N CB 0.922 39.471 38.487 0.104 0.000 1.142 216 N HN 0.222 nan 8.380 nan 0.000 0.514 217 P HA 0.208 nan 4.420 nan 0.000 0.271 217 P C 0.510 177.839 177.300 0.049 0.000 1.218 217 P CA 0.493 63.637 63.100 0.073 0.000 0.780 217 P CB 1.665 33.409 31.700 0.072 0.000 0.901 218 G N 0.425 109.248 108.800 0.040 0.000 3.819 218 G HA2 0.245 4.205 3.960 0.000 0.000 0.210 218 G HA3 0.245 4.205 3.960 0.000 0.000 0.210 218 G C -0.422 174.490 174.900 0.020 0.000 1.018 218 G CA 0.388 45.504 45.100 0.026 0.000 0.882 218 G HN 0.848 nan 8.290 nan 0.000 0.377 219 A N 0.745 123.573 122.820 0.013 0.000 2.408 219 A HA 0.812 5.133 4.320 0.000 0.000 0.295 219 A C 0.205 177.800 177.584 0.020 0.000 1.040 219 A CA -0.357 51.685 52.037 0.008 0.000 0.707 219 A CB 1.289 20.280 19.000 -0.014 0.000 1.235 219 A HN 0.375 nan 8.150 nan 0.000 0.418 230 I N 2.041 122.742 120.570 0.219 0.000 2.382 230 I HA 0.286 4.457 4.170 0.000 0.000 0.285 230 I C -0.818 175.025 176.117 -0.456 0.000 1.007 230 I CA -0.817 60.365 61.300 -0.197 0.000 1.142 230 I CB 1.859 39.597 38.000 -0.436 0.000 1.289 230 I HN 0.462 nan 8.210 nan 0.000 0.453 231 D N 6.561 126.710 120.400 -0.417 0.000 2.198 231 D HA 0.381 5.021 4.640 0.000 0.000 0.245 231 D C -0.632 175.091 176.300 -0.962 0.000 1.079 231 D CA 0.081 53.773 54.000 -0.514 0.000 0.854 231 D CB 1.485 42.170 40.800 -0.191 0.000 1.148 231 D HN 0.115 nan 8.370 nan 0.000 0.456 232 F N 1.818 121.244 119.950 -0.873 0.000 2.422 232 F HA 0.308 4.835 4.527 0.000 0.000 0.333 232 F C 1.070 176.178 175.800 -1.155 0.000 1.095 232 F CA -0.490 56.866 58.000 -1.074 0.000 1.038 232 F CB 1.332 39.458 39.000 -1.456 0.000 1.156 232 F HN 0.168 nan 8.300 nan 0.000 0.483 233 H N 2.025 120.682 119.070 -0.689 0.000 2.821 233 H HA 0.341 4.898 4.556 0.000 0.000 0.373 233 H C -1.107 173.616 175.328 -1.008 0.000 1.165 233 H CA -0.890 54.672 56.048 -0.810 0.000 1.154 233 H CB 2.517 31.624 29.762 -1.093 0.000 1.765 233 H HN 0.781 nan 8.280 nan 0.000 0.549 234 W N 1.789 122.750 121.300 -0.565 0.000 3.062 234 W HA 0.566 5.226 4.660 0.000 0.000 0.336 234 W C -2.126 174.374 176.519 -0.032 0.000 1.224 234 W CA -1.117 56.061 57.345 -0.279 0.000 1.159 234 W CB 1.008 30.447 29.460 -0.036 0.000 1.454 234 W HN 0.511 nan 8.180 nan 0.000 0.569 235 L N -0.065 121.368 121.223 0.350 0.000 2.568 235 L HA 0.745 5.085 4.340 0.000 0.000 0.257 235 L C -1.886 175.189 176.870 0.342 0.000 1.024 235 L CA -1.373 53.552 54.840 0.141 0.000 0.854 235 L CB 1.602 43.532 42.059 -0.215 0.000 1.460 235 L HN 0.428 nan 8.230 nan 0.000 0.409 236 L N 2.212 123.601 121.223 0.276 0.000 2.280 236 L HA 0.555 4.896 4.340 0.000 0.000 0.287 236 L C -0.813 176.150 176.870 0.154 0.000 1.023 236 L CA -0.571 54.409 54.840 0.233 0.000 0.819 236 L CB 1.609 43.837 42.059 0.281 0.000 1.212 236 L HN 0.571 nan 8.230 nan 0.000 0.420 237 L N 3.833 125.130 121.223 0.123 0.000 2.265 237 L HA 0.359 4.699 4.340 0.000 0.000 0.288 237 L C -0.073 176.864 176.870 0.112 0.000 1.058 237 L CA -0.032 54.878 54.840 0.116 0.000 0.809 237 L CB 0.614 42.757 42.059 0.141 0.000 1.179 237 L HN 0.421 nan 8.230 nan 0.000 0.429 238 D N 6.624 127.085 120.400 0.101 0.000 2.400 238 D HA 0.118 4.758 4.640 0.000 0.000 0.238 238 D C -2.302 174.050 176.300 0.086 0.000 1.157 238 D CA -1.058 52.998 54.000 0.093 0.000 0.889 238 D CB 0.394 41.240 40.800 0.077 0.000 1.199 238 D HN 0.368 nan 8.370 nan 0.000 0.436 239 P HA -0.022 nan 4.420 nan 0.000 0.262 239 P C 0.437 177.758 177.300 0.035 0.000 1.182 239 P CA 0.449 63.589 63.100 0.066 0.000 0.761 239 P CB 0.310 32.044 31.700 0.057 0.000 0.795 240 N N 0.247 118.954 118.700 0.012 0.000 2.936 240 N HA -0.201 4.539 4.740 0.000 0.000 0.236 240 N C -0.236 175.267 175.510 -0.012 0.000 0.930 240 N CA 1.254 54.297 53.050 -0.011 0.000 0.966 240 N CB -1.438 37.046 38.487 -0.005 0.000 1.090 240 N HN 0.472 nan 8.380 nan 0.000 0.592 241 D N -0.780 119.621 120.400 0.002 0.000 2.294 241 D HA 0.489 5.129 4.640 0.000 0.000 0.250 241 D C -0.500 175.794 176.300 -0.010 0.000 1.058 241 D CA 0.321 54.326 54.000 0.008 0.000 0.950 241 D CB 0.883 41.704 40.800 0.034 0.000 1.158 241 D HN 0.100 nan 8.370 nan 0.000 0.453 242 T N 1.240 115.792 114.554 -0.003 0.000 2.807 242 T HA 0.383 4.734 4.350 0.000 0.000 0.279 242 T C -0.741 173.963 174.700 0.007 0.000 0.993 242 T CA -0.595 61.503 62.100 -0.003 0.000 0.970 242 T CB 1.438 70.302 68.868 -0.007 0.000 0.950 242 T HN 0.192 nan 8.240 nan 0.000 0.441 243 V N 4.051 123.987 119.914 0.036 0.000 2.439 243 V HA 0.624 4.744 4.120 0.000 0.000 0.282 243 V C -0.402 175.587 176.094 -0.176 0.000 1.039 243 V CA -0.027 62.217 62.300 -0.094 0.000 0.913 243 V CB 1.454 33.219 31.823 -0.095 0.000 0.983 243 V HN 1.017 nan 8.190 nan 0.000 0.460 244 T N 7.801 122.153 114.554 -0.336 0.000 2.812 244 T HA 0.576 4.926 4.350 0.000 0.000 0.282 244 T C -0.878 173.547 174.700 -0.458 0.000 0.990 244 T CA 0.050 61.996 62.100 -0.255 0.000 0.960 244 T CB 0.833 69.632 68.868 -0.115 0.000 0.948 244 T HN 0.414 nan 8.240 nan 0.000 0.438 245 F N 2.653 122.579 119.950 -0.039 0.000 2.402 245 F HA 0.478 5.005 4.527 0.000 0.000 0.355 245 F C 0.995 176.747 175.800 -0.080 0.000 1.123 245 F CA -0.891 57.046 58.000 -0.105 0.000 1.021 245 F CB 1.519 40.447 39.000 -0.119 0.000 1.160 245 F HN 0.458 nan 8.300 nan 0.000 0.451 246 T N 1.725 116.306 114.554 0.045 0.000 2.792 246 T HA 0.811 5.161 4.350 0.000 0.000 0.280 246 T C -0.924 173.763 174.700 -0.021 0.000 0.990 246 T CA -0.693 61.360 62.100 -0.077 0.000 0.960 246 T CB 1.037 69.854 68.868 -0.085 0.000 0.939 246 T HN 0.446 nan 8.240 nan 0.000 0.439 247 F N 0.782 120.628 119.950 -0.173 0.000 2.678 247 F HA 0.643 5.170 4.527 0.000 0.000 0.308 247 F C -0.317 175.478 175.800 -0.008 0.000 1.118 247 F CA -1.186 56.704 58.000 -0.184 0.000 0.959 247 F CB 1.265 39.984 39.000 -0.467 0.000 1.305 247 F HN 0.474 nan 8.300 nan 0.000 0.443 248 N N 0.530 119.315 118.700 0.142 0.000 2.291 248 N HA 0.554 5.294 4.740 0.000 0.000 0.244 248 N C -0.070 175.464 175.510 0.039 0.000 1.216 248 N CA 0.122 53.299 53.050 0.213 0.000 0.879 248 N CB 1.228 39.795 38.487 0.133 0.000 1.167 248 N HN 1.454 nan 8.380 nan 0.000 0.515 249 G N -1.234 107.370 108.800 -0.327 0.000 2.359 249 G HA2 0.487 4.447 3.960 0.000 0.000 0.314 249 G HA3 0.487 4.447 3.960 0.000 0.000 0.314 249 G C -0.311 174.119 174.900 -0.784 0.000 1.364 249 G CA -0.067 44.523 45.100 -0.850 0.000 0.978 249 G HN 1.007 nan 8.290 nan 0.000 0.615 250 A N -1.506 120.377 122.820 -1.561 0.000 2.798 250 A HA -0.037 4.283 4.320 0.000 0.000 0.282 250 A C 0.269 177.575 177.584 -0.464 0.000 1.464 250 A CA 2.018 53.423 52.037 -1.053 0.000 0.844 250 A CB -1.839 16.802 19.000 -0.598 0.000 1.006 250 A HN 2.304 nan 8.150 nan 0.000 0.577 251 F N 0.609 120.191 119.950 -0.613 0.000 2.427 251 F HA 0.647 5.174 4.527 0.000 0.000 0.346 251 F C -0.211 175.305 175.800 -0.473 0.000 1.120 251 F CA -1.900 55.776 58.000 -0.540 0.000 1.033 251 F CB 0.810 39.327 39.000 -0.804 0.000 1.126 251 F HN 0.134 nan 8.300 nan 0.000 0.462 252 I N 6.405 126.353 120.570 -1.037 0.000 2.307 252 I HA 0.368 4.538 4.170 0.000 0.000 0.289 252 I C 0.295 175.721 176.117 -1.151 0.000 1.021 252 I CA -0.568 60.227 61.300 -0.841 0.000 1.224 252 I CB 0.357 38.033 38.000 -0.540 0.000 1.376 252 I HN 0.687 nan 8.210 nan 0.000 0.470 253 A N 10.011 132.317 122.820 -0.856 0.000 2.310 253 A HA 0.751 5.072 4.320 0.000 0.000 0.299 253 A C -2.367 175.107 177.584 -0.184 0.000 1.147 253 A CA -1.319 50.331 52.037 -0.645 0.000 0.818 253 A CB 0.279 19.149 19.000 -0.216 0.000 1.096 253 A HN 0.457 nan 8.150 nan 0.000 0.495 254 P HA 0.172 nan 4.420 nan 0.000 0.280 254 P C -0.500 176.886 177.300 0.144 0.000 1.244 254 P CA 0.211 63.338 63.100 0.045 0.000 0.784 254 P CB 1.561 33.300 31.700 0.065 0.000 0.913 255 D N 2.274 122.728 120.400 0.089 0.000 2.379 255 D HA 0.065 4.706 4.640 0.000 0.000 0.218 255 D C 0.279 176.567 176.300 -0.020 0.000 1.006 255 D CA 0.629 54.683 54.000 0.090 0.000 0.893 255 D CB 0.611 41.481 40.800 0.117 0.000 1.019 255 D HN 0.231 nan 8.370 nan 0.000 0.503 256 R N -0.842 119.632 120.500 -0.043 0.000 2.837 256 R HA 0.571 4.911 4.340 0.000 0.000 0.271 256 R C -1.027 175.195 176.300 -0.130 0.000 0.993 256 R CA -0.696 55.353 56.100 -0.085 0.000 0.931 256 R CB 2.150 32.431 30.300 -0.033 0.000 1.206 256 R HN -0.095 nan 8.270 nan 0.000 0.474 257 T N -0.535 113.912 114.554 -0.178 0.000 2.926 257 T HA 0.544 4.894 4.350 0.000 0.000 0.289 257 T C -0.769 173.768 174.700 -0.272 0.000 1.054 257 T CA -0.442 61.510 62.100 -0.247 0.000 1.015 257 T CB 1.452 70.098 68.868 -0.370 0.000 1.167 257 T HN 0.430 nan 8.240 nan 0.000 0.526 258 S N 1.163 116.618 115.700 -0.409 0.000 2.501 258 S HA 0.765 5.235 4.470 0.000 0.000 0.301 258 S C -1.443 172.696 174.600 -0.769 0.000 1.096 258 S CA -0.462 57.498 58.200 -0.399 0.000 1.063 258 S CB 0.604 63.645 63.200 -0.266 0.000 1.042 258 S HN 0.540 nan 8.310 nan 0.000 0.494 259 F N 1.733 121.508 119.950 -0.291 0.000 2.540 259 F HA 0.565 5.092 4.527 0.000 0.000 0.317 259 F C -0.472 175.163 175.800 -0.275 0.000 1.104 259 F CA -0.956 56.831 58.000 -0.356 0.000 0.913 259 F CB 1.046 39.947 39.000 -0.164 0.000 1.170 259 F HN 0.408 nan 8.300 nan 0.000 0.450 260 F N 1.963 121.981 119.950 0.114 0.000 2.410 260 F HA 0.519 5.047 4.527 0.001 0.000 0.334 260 F C 0.853 176.659 175.800 0.009 0.000 1.134 260 F CA -0.957 57.048 58.000 0.007 0.000 1.227 260 F CB 0.485 39.479 39.000 -0.009 0.000 1.194 260 F HN 0.332 nan 8.300 nan 0.000 0.571 264 E N 0.177 120.372 120.200 -0.009 0.000 2.272 264 E HA 0.612 4.962 4.350 0.000 0.000 0.269 264 E C -0.916 175.674 176.600 -0.017 0.000 0.877 264 E CA -0.376 56.014 56.400 -0.017 0.000 0.755 264 E CB 2.136 31.834 29.700 -0.002 0.000 1.192 264 E HN 0.763 nan 8.360 nan 0.000 0.422 265 S N 2.950 118.634 115.700 -0.028 0.000 2.643 265 S HA 0.610 5.080 4.470 0.000 0.000 0.270 265 S C -1.245 173.342 174.600 -0.022 0.000 1.166 265 S CA -0.954 57.235 58.200 -0.019 0.000 0.815 265 S CB 0.819 64.008 63.200 -0.018 0.000 1.139 265 S HN 0.388 nan 8.310 nan 0.000 0.472 266 L N 0.581 121.792 121.223 -0.021 0.000 2.342 266 L HA 0.839 5.179 4.340 0.000 0.000 0.271 266 L C 0.359 177.191 176.870 -0.063 0.000 1.008 266 L CA -0.871 53.956 54.840 -0.022 0.000 0.818 266 L CB 2.087 44.162 42.059 0.026 0.000 1.296 266 L HN 0.997 nan 8.230 nan 0.000 0.427 267 G N 1.333 110.097 108.800 -0.060 0.000 2.470 267 G HA2 0.646 4.606 3.960 0.000 0.000 0.320 267 G HA3 0.646 4.606 3.960 0.000 0.000 0.320 267 G C -1.063 173.790 174.900 -0.078 0.000 1.245 267 G CA -0.360 44.688 45.100 -0.087 0.000 0.935 267 G HN 0.291 nan 8.290 nan 0.000 0.476 268 V N 1.774 121.620 119.914 -0.113 0.000 2.656 268 V HA 0.446 4.567 4.120 0.000 0.000 0.307 268 V C -0.349 175.687 176.094 -0.098 0.000 1.051 268 V CA -0.951 61.296 62.300 -0.089 0.000 0.893 268 V CB 1.865 33.612 31.823 -0.126 0.000 0.999 268 V HN 0.761 nan 8.190 nan 0.000 0.426 269 Q N 2.278 122.037 119.800 -0.069 0.000 2.368 269 Q HA 0.683 5.023 4.340 0.000 0.000 0.256 269 Q C -0.487 175.472 176.000 -0.069 0.000 0.980 269 Q CA -0.035 55.724 55.803 -0.075 0.000 0.887 269 Q CB 1.739 30.441 28.738 -0.060 0.000 1.221 269 Q HN 0.781 nan 8.270 nan 0.000 0.458 270 S N 1.471 117.120 115.700 -0.085 0.000 2.547 270 S HA 0.268 4.738 4.470 0.000 0.000 0.270 270 S C -1.152 173.399 174.600 -0.081 0.000 1.150 270 S CA -0.614 57.535 58.200 -0.086 0.000 0.850 270 S CB 1.290 64.430 63.200 -0.100 0.000 1.118 270 S HN 0.527 nan 8.310 nan 0.000 0.461 271 D N 1.680 122.037 120.400 -0.070 0.000 2.402 271 D HA 0.373 5.013 4.640 0.000 0.000 0.216 271 D C 0.317 176.584 176.300 -0.055 0.000 1.128 271 D CA 0.122 54.086 54.000 -0.059 0.000 0.833 271 D CB 0.857 41.629 40.800 -0.047 0.000 0.971 271 D HN 0.598 nan 8.370 nan 0.000 0.503 272 A N 1.639 124.420 122.820 -0.064 0.000 2.363 272 A HA 0.513 4.833 4.320 0.000 0.000 0.270 272 A C -2.286 175.271 177.584 -0.044 0.000 1.121 272 A CA -1.047 50.959 52.037 -0.053 0.000 0.800 272 A CB 0.297 19.259 19.000 -0.064 0.000 1.052 272 A HN -0.101 nan 8.150 nan 0.000 0.493 273 P HA 0.240 nan 4.420 nan 0.000 0.271 273 P C -0.560 176.728 177.300 -0.020 0.000 1.218 273 P CA -0.066 63.020 63.100 -0.025 0.000 0.780 273 P CB 0.366 32.057 31.700 -0.015 0.000 0.901 274 L N 1.963 123.172 121.223 -0.023 0.000 2.439 274 L HA 0.358 4.698 4.340 0.000 0.000 0.269 274 L C 0.795 177.665 176.870 0.000 0.000 1.179 274 L CA 0.399 55.229 54.840 -0.017 0.000 0.828 274 L CB 0.124 42.166 42.059 -0.027 0.000 1.106 274 L HN 0.407 nan 8.230 nan 0.000 0.467 275 D N -0.727 119.682 120.400 0.015 0.000 2.744 275 D HA 0.261 4.902 4.640 0.000 0.000 0.304 275 D C 0.508 176.825 176.300 0.029 0.000 1.179 275 D CA 0.529 54.542 54.000 0.021 0.000 1.024 275 D CB 1.692 42.508 40.800 0.027 0.000 1.453 275 D HN 0.556 nan 8.370 nan 0.000 0.529 276 S N -1.890 113.825 115.700 0.025 0.000 2.737 276 S HA -0.294 4.176 4.470 0.000 0.000 0.276 276 S C 0.662 175.277 174.600 0.025 0.000 1.330 276 S CA 1.544 59.758 58.200 0.022 0.000 1.391 276 S CB -3.006 60.205 63.200 0.017 0.000 1.758 276 S HN 1.021 nan 8.310 nan 0.000 0.734 277 c N 0.735 119.356 118.600 0.034 0.000 2.456 277 c HA 0.880 5.450 4.570 0.000 0.000 0.325 277 c C 0.008 174.128 174.090 0.051 0.000 1.217 277 c CA -1.143 55.208 56.329 0.036 0.000 1.687 277 c CB 1.380 43.912 42.510 0.036 0.000 2.270 277 c HN 0.711 nan 8.230 nan 0.000 0.499 278 R N 1.471 121.993 120.500 0.038 0.000 2.346 278 R HA 0.666 5.006 4.340 0.000 0.000 0.311 278 R C -0.075 176.237 176.300 0.019 0.000 0.983 278 R CA 0.154 56.280 56.100 0.044 0.000 0.880 278 R CB 1.186 31.503 30.300 0.028 0.000 1.100 278 R HN 1.201 nan 8.270 nan 0.000 0.453 279 G N 1.492 110.312 108.800 0.034 0.000 2.659 279 G HA2 0.281 4.242 3.960 0.000 0.000 0.296 279 G HA3 0.281 4.242 3.960 0.000 0.000 0.296 279 G C -0.891 173.881 174.900 -0.213 0.000 1.369 279 G CA -0.500 44.520 45.100 -0.134 0.000 0.937 279 G HN 0.667 nan 8.290 nan 0.000 0.485 280 D N -0.613 119.556 120.400 -0.384 0.000 2.525 280 D HA 0.127 4.767 4.640 0.000 0.000 0.231 280 D C -0.275 175.788 176.300 -0.396 0.000 1.216 280 D CA 0.182 54.027 54.000 -0.258 0.000 0.813 280 D CB 1.240 41.985 40.800 -0.092 0.000 1.108 280 D HN 0.335 nan 8.370 nan 0.000 0.524 281 c N 1.314 119.505 118.600 -0.681 0.000 2.364 281 c HA 0.693 5.263 4.570 0.000 0.000 0.324 281 c C -1.361 172.349 174.090 -0.633 0.000 1.234 281 c CA -0.508 55.554 56.329 -0.446 0.000 1.417 281 c CB -0.839 41.542 42.510 -0.214 0.000 2.101 281 c HN -0.052 nan 8.230 nan 0.000 0.466 282 F N 4.669 124.670 119.950 0.084 0.000 2.576 282 F HA 0.704 5.231 4.527 0.001 0.000 0.313 282 F C 0.325 176.222 175.800 0.161 0.000 1.078 282 F CA -0.290 57.770 58.000 0.100 0.000 0.921 282 F CB 1.563 40.578 39.000 0.025 0.000 1.232 282 F HN 0.849 nan 8.300 nan 0.000 0.459 283 H N -2.989 116.187 119.070 0.177 0.000 2.933 283 H HA 0.402 4.958 4.556 0.001 0.000 0.310 283 H C 0.381 175.746 175.328 0.062 0.000 1.351 283 H CA -0.467 55.631 56.048 0.083 0.000 1.137 283 H CB 0.918 30.704 29.762 0.039 0.000 1.853 283 H HN 0.366 nan 8.280 nan 0.000 0.539 284 S N -0.769 114.908 115.700 -0.040 0.000 2.400 284 S HA -0.105 4.365 4.470 0.000 0.000 0.232 284 S C 1.887 176.349 174.600 -0.229 0.000 1.025 284 S CA 0.924 59.062 58.200 -0.103 0.000 0.993 284 S CB -0.864 62.327 63.200 -0.015 0.000 0.808 284 S HN 0.824 nan 8.310 nan 0.000 0.478 285 G N 0.193 108.717 108.800 -0.459 0.000 2.777 285 G HA2 0.514 4.474 3.960 0.000 0.000 0.211 285 G HA3 0.514 4.474 3.960 0.000 0.000 0.211 285 G C 0.723 175.363 174.900 -0.434 0.000 1.149 285 G CA 0.240 45.139 45.100 -0.335 0.000 0.785 285 G HN 1.095 nan 8.290 nan 0.000 0.536 286 G N -1.100 107.260 108.800 -0.734 0.000 2.249 286 G HA2 0.205 4.165 3.960 0.000 0.000 0.089 286 G HA3 0.205 4.165 3.960 0.000 0.000 0.089 286 G C -0.824 174.026 174.900 -0.084 0.000 1.206 286 G CA 0.040 44.982 45.100 -0.262 0.000 1.190 286 G HN 0.553 nan 8.290 nan 0.000 0.454 287 T N 1.012 115.620 114.554 0.091 0.000 2.881 287 T HA 0.655 5.006 4.350 0.000 0.000 0.290 287 T C -0.348 174.402 174.700 0.083 0.000 1.000 287 T CA -0.203 61.953 62.100 0.094 0.000 0.978 287 T CB 1.657 70.558 68.868 0.056 0.000 0.997 287 T HN 0.562 nan 8.240 nan 0.000 0.443 288 I N 2.879 123.456 120.570 0.011 0.000 2.312 288 I HA 0.415 4.585 4.170 0.000 0.000 0.290 288 I C -0.488 175.574 176.117 -0.092 0.000 1.008 288 I CA -0.851 60.432 61.300 -0.028 0.000 1.226 288 I CB 1.267 39.234 38.000 -0.054 0.000 1.371 288 I HN 0.255 nan 8.210 nan 0.000 0.468 289 V N 5.508 125.387 119.914 -0.059 0.000 2.350 289 V HA 0.503 4.624 4.120 0.000 0.000 0.285 289 V C -0.119 175.947 176.094 -0.047 0.000 1.014 289 V CA -0.130 62.131 62.300 -0.064 0.000 0.831 289 V CB 1.258 33.053 31.823 -0.046 0.000 1.000 289 V HN 0.796 nan 8.190 nan 0.000 0.433 290 S N 2.515 118.182 115.700 -0.056 0.000 2.547 290 S HA 0.469 4.939 4.470 0.000 0.000 0.270 290 S C 0.509 175.075 174.600 -0.056 0.000 1.150 290 S CA 0.168 58.339 58.200 -0.049 0.000 0.850 290 S CB 2.242 65.414 63.200 -0.047 0.000 1.118 290 S HN 0.874 nan 8.310 nan 0.000 0.461 291 S N 2.350 118.018 115.700 -0.053 0.000 2.539 291 S HA 0.408 4.878 4.470 0.000 0.000 0.221 291 S C 0.278 174.830 174.600 -0.081 0.000 0.987 291 S CA -0.402 57.762 58.200 -0.060 0.000 0.929 291 S CB -0.475 62.697 63.200 -0.047 0.000 0.832 291 S HN 0.547 nan 8.310 nan 0.000 0.492 292 L N 2.228 123.401 121.223 -0.083 0.000 2.395 292 L HA 0.365 4.705 4.340 0.000 0.000 0.269 292 L C -1.191 175.559 176.870 -0.199 0.000 1.133 292 L CA -2.068 52.706 54.840 -0.111 0.000 0.812 292 L CB 0.412 42.435 42.059 -0.059 0.000 1.125 292 L HN -0.015 nan 8.230 nan 0.000 0.452 293 P HA -0.043 nan 4.420 nan 0.000 0.225 293 P C -0.172 176.646 177.300 -0.804 0.000 1.156 293 P CA 1.171 63.852 63.100 -0.698 0.000 0.787 293 P CB 0.216 31.248 31.700 -1.114 0.000 0.802 294 F N -0.115 119.812 119.950 -0.039 0.000 2.593 294 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 294 F C 0.215 175.979 175.800 -0.060 0.000 1.060 294 F CA -1.153 56.815 58.000 -0.054 0.000 0.940 294 F CB 1.724 40.680 39.000 -0.072 0.000 1.268 294 F HN -0.276 nan 8.300 nan 0.000 0.475 295 Q N 0.073 119.949 119.800 0.127 0.000 2.416 295 Q HA 0.351 4.691 4.340 0.000 0.000 0.281 295 Q C -1.491 174.484 176.000 -0.041 0.000 1.067 295 Q CA -0.852 54.976 55.803 0.042 0.000 0.809 295 Q CB 1.968 30.729 28.738 0.039 0.000 1.418 295 Q HN 0.647 nan 8.270 nan 0.000 0.411 296 N N 1.247 119.927 118.700 -0.034 0.000 2.238 296 N HA 0.231 4.971 4.740 0.000 0.000 0.235 296 N C -0.056 175.533 175.510 0.131 0.000 1.209 296 N CA 0.163 53.168 53.050 -0.074 0.000 0.879 296 N CB 0.451 38.879 38.487 -0.100 0.000 1.136 296 N HN 0.783 nan 8.380 nan 0.000 0.517 297 I N -0.047 120.595 120.570 0.121 0.000 2.296 297 I HA 0.028 4.199 4.170 0.000 0.000 0.242 297 I C 0.419 176.543 176.117 0.012 0.000 1.087 297 I CA 0.610 61.928 61.300 0.031 0.000 1.393 297 I CB 0.130 38.072 38.000 -0.097 0.000 1.093 297 I HN 0.073 nan 8.210 nan 0.000 0.421 298 N N -0.799 117.880 118.700 -0.035 0.000 2.431 298 N HA 0.073 4.813 4.740 0.000 0.000 0.275 298 N C 0.284 175.567 175.510 -0.378 0.000 1.091 298 N CA 0.137 53.071 53.050 -0.193 0.000 0.922 298 N CB 1.761 40.101 38.487 -0.245 0.000 1.666 298 N HN -0.025 nan 8.380 nan 0.000 0.484 299 S N 2.038 117.302 115.700 -0.727 0.000 2.470 299 S HA 0.148 4.618 4.470 0.000 0.000 0.225 299 S C 0.511 174.929 174.600 -0.304 0.000 1.006 299 S CA 0.423 58.124 58.200 -0.832 0.000 0.934 299 S CB 0.160 62.806 63.200 -0.924 0.000 0.778 299 S HN 0.490 nan 8.310 nan 0.000 0.517 300 R N 2.636 123.023 120.500 -0.187 0.000 2.233 300 R HA 0.429 4.769 4.340 0.000 0.000 0.334 300 R C -0.534 175.765 176.300 -0.002 0.000 1.037 300 R CA -0.006 56.051 56.100 -0.070 0.000 0.920 300 R CB 1.162 31.436 30.300 -0.043 0.000 1.137 300 R HN 0.526 nan 8.270 nan 0.000 0.492 301 T N -1.837 112.723 114.554 0.010 0.000 2.916 301 T HA 0.580 4.931 4.350 0.000 0.000 0.292 301 T C -0.778 173.964 174.700 0.069 0.000 1.064 301 T CA -0.851 61.286 62.100 0.062 0.000 1.011 301 T CB 2.066 70.952 68.868 0.030 0.000 1.152 301 T HN 0.197 nan 8.240 nan 0.000 0.510 302 V N 0.889 120.870 119.914 0.113 0.000 2.709 302 V HA 0.808 4.929 4.120 0.000 0.000 0.308 302 V C 0.367 176.550 176.094 0.147 0.000 1.062 302 V CA 1.107 63.474 62.300 0.113 0.000 0.901 302 V CB 0.849 32.737 31.823 0.108 0.000 1.003 302 V HN 1.901 nan 8.190 nan 0.000 0.425 303 G N 5.875 114.736 108.800 0.101 0.000 2.378 303 G HA2 -0.087 3.873 3.960 0.000 0.000 0.198 303 G HA3 -0.087 3.873 3.960 0.000 0.000 0.198 303 G C -0.809 174.110 174.900 0.031 0.000 1.223 303 G CA -0.293 44.862 45.100 0.091 0.000 1.088 303 G HN 0.860 nan 8.290 nan 0.000 0.530 304 K N 0.303 120.703 120.400 -0.001 0.000 2.266 304 K HA 0.586 4.906 4.320 0.000 0.000 0.274 304 K C -0.600 175.973 176.600 -0.045 0.000 1.090 304 K CA -0.283 55.992 56.287 -0.020 0.000 0.925 304 K CB 0.728 33.216 32.500 -0.021 0.000 1.225 304 K HN 0.610 nan 8.250 nan 0.000 0.458 305 c N 3.163 121.745 118.600 -0.030 0.000 2.707 305 c HA 0.525 5.096 4.570 0.000 0.000 0.313 305 c C -2.176 171.897 174.090 -0.028 0.000 1.209 305 c CA -1.817 54.492 56.329 -0.035 0.000 1.635 305 c CB 1.190 43.691 42.510 -0.014 0.000 2.206 305 c HN 0.633 nan 8.230 nan 0.000 0.485 306 P HA 0.353 nan 4.420 nan 0.000 0.272 306 P C -0.656 176.668 177.300 0.041 0.000 1.223 306 P CA -0.280 62.798 63.100 -0.037 0.000 0.784 306 P CB 0.426 32.098 31.700 -0.046 0.000 0.923 307 R N 1.068 121.618 120.500 0.083 0.000 2.537 307 R HA 0.144 4.484 4.340 0.000 0.000 0.280 307 R C -0.217 176.215 176.300 0.220 0.000 1.058 307 R CA -0.060 56.144 56.100 0.173 0.000 1.057 307 R CB -0.384 30.053 30.300 0.229 0.000 0.973 307 R HN 0.456 nan 8.270 nan 0.000 0.438 308 Y N 3.608 123.951 120.300 0.071 0.000 2.442 308 Y HA 0.316 4.867 4.550 0.001 0.000 0.330 308 Y C -0.099 175.820 175.900 0.030 0.000 1.129 308 Y CA -0.266 57.857 58.100 0.039 0.000 1.365 308 Y CB 0.521 38.984 38.460 0.005 0.000 1.233 308 Y HN 0.368 nan 8.280 nan 0.000 0.529 309 V N 4.025 123.515 119.914 -0.707 0.000 3.001 309 V HA 0.466 4.586 4.120 0.000 0.000 0.314 309 V C 0.168 175.759 176.094 -0.839 0.000 1.099 309 V CA -0.805 61.135 62.300 -0.600 0.000 0.989 309 V CB 2.054 33.635 31.823 -0.404 0.000 1.040 309 V HN 0.814 nan 8.190 nan 0.000 0.434 310 K N 0.173 120.304 120.400 -0.449 0.000 2.361 310 K HA 0.195 4.515 4.320 0.000 0.000 0.196 310 K C 0.306 176.788 176.600 -0.197 0.000 1.039 310 K CA 0.034 56.154 56.287 -0.277 0.000 1.001 310 K CB 0.058 32.497 32.500 -0.101 0.000 0.795 310 K HN 0.744 nan 8.250 nan 0.000 0.495 311 Q N 1.639 121.313 119.800 -0.209 0.000 2.352 311 Q HA 0.136 4.477 4.340 0.000 0.000 0.260 311 Q C 0.392 176.317 176.000 -0.125 0.000 0.976 311 Q CA 0.033 55.748 55.803 -0.146 0.000 0.881 311 Q CB 1.524 30.172 28.738 -0.151 0.000 1.235 311 Q HN 0.091 nan 8.270 nan 0.000 0.419 312 K N 0.250 120.603 120.400 -0.078 0.000 2.167 312 K HA 0.063 4.384 4.320 0.000 0.000 0.203 312 K C 0.298 176.873 176.600 -0.042 0.000 1.052 312 K CA 0.610 56.866 56.287 -0.052 0.000 0.956 312 K CB 0.422 32.903 32.500 -0.031 0.000 0.735 312 K HN 0.428 nan 8.250 nan 0.000 0.451 313 S N 0.145 115.819 115.700 -0.044 0.000 2.572 313 S HA 0.488 4.959 4.470 0.000 0.000 0.274 313 S C -1.713 172.867 174.600 -0.035 0.000 1.150 313 S CA -0.822 57.361 58.200 -0.028 0.000 0.944 313 S CB 0.836 64.025 63.200 -0.019 0.000 1.071 313 S HN 0.090 nan 8.310 nan 0.000 0.479 314 L N 5.003 126.216 121.223 -0.018 0.000 2.485 314 L HA 0.473 4.813 4.340 0.000 0.000 0.260 314 L C -1.022 175.855 176.870 0.011 0.000 0.998 314 L CA -0.413 54.417 54.840 -0.017 0.000 0.883 314 L CB 1.361 43.396 42.059 -0.039 0.000 1.196 314 L HN 0.512 nan 8.230 nan 0.000 0.443 315 L N 3.665 124.890 121.223 0.003 0.000 2.319 315 L HA 0.310 4.650 4.340 0.000 0.000 0.280 315 L C -0.245 176.633 176.870 0.014 0.000 1.099 315 L CA -0.311 54.535 54.840 0.009 0.000 0.828 315 L CB 1.282 43.343 42.059 0.002 0.000 1.150 315 L HN 0.404 nan 8.230 nan 0.000 0.442 316 L N 4.193 125.429 121.223 0.021 0.000 2.264 316 L HA 0.539 4.879 4.340 0.000 0.000 0.289 316 L C 0.380 177.259 176.870 0.014 0.000 1.044 316 L CA 0.002 54.855 54.840 0.022 0.000 0.807 316 L CB 1.274 43.351 42.059 0.030 0.000 1.192 316 L HN 0.674 nan 8.230 nan 0.000 0.425 317 A N 2.859 125.686 122.820 0.012 0.000 2.488 317 A HA 0.411 4.732 4.320 0.000 0.000 0.249 317 A C 0.857 178.449 177.584 0.013 0.000 1.083 317 A CA 0.461 52.504 52.037 0.011 0.000 0.768 317 A CB -0.171 18.834 19.000 0.009 0.000 1.017 317 A HN 0.880 nan 8.150 nan 0.000 0.496 318 T N -0.165 114.398 114.554 0.016 0.000 3.182 318 T HA 0.548 4.898 4.350 0.000 0.000 0.277 318 T C 0.519 175.238 174.700 0.032 0.000 1.013 318 T CA 0.294 62.406 62.100 0.020 0.000 0.900 318 T CB -0.018 68.860 68.868 0.017 0.000 1.098 318 T HN 1.390 nan 8.240 nan 0.000 0.543 319 G N 1.556 110.378 108.800 0.036 0.000 2.687 319 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 319 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 319 G C -0.558 174.373 174.900 0.052 0.000 1.420 319 G CA -1.236 43.903 45.100 0.065 0.000 0.796 319 G HN 0.500 nan 8.290 nan 0.000 0.485 320 M N -0.147 119.501 119.600 0.080 0.000 2.114 320 M HA 0.572 5.052 4.480 0.000 0.000 0.293 320 M C 0.574 176.889 176.300 0.026 0.000 1.201 320 M CA -0.472 54.847 55.300 0.032 0.000 1.107 320 M CB 0.622 33.227 32.600 0.009 0.000 1.405 320 M HN 0.320 nan 8.290 nan 0.000 0.486 321 R N 2.385 122.879 120.500 -0.010 0.000 2.502 321 R HA 0.047 4.387 4.340 0.000 0.000 0.292 321 R C -1.081 175.238 176.300 0.032 0.000 0.998 321 R CA 0.276 56.376 56.100 -0.001 0.000 1.056 321 R CB -0.316 29.971 30.300 -0.021 0.000 0.939 321 R HN 0.776 nan 8.270 nan 0.000 0.411 322 N N 2.771 121.493 118.700 0.036 0.000 2.408 322 N HA 0.097 4.838 4.740 0.000 0.000 0.257 322 N C -1.276 174.271 175.510 0.062 0.000 1.064 322 N CA -0.207 52.873 53.050 0.051 0.000 0.952 322 N CB 0.901 39.399 38.487 0.018 0.000 1.093 322 N HN 0.214 nan 8.380 nan 0.000 0.490 323 V N 5.942 125.920 119.914 0.106 0.000 2.327 323 V HA 0.373 4.494 4.120 0.000 0.000 0.272 323 V C -1.883 174.248 176.094 0.062 0.000 1.019 323 V CA -1.376 60.981 62.300 0.095 0.000 0.814 323 V CB 0.619 32.532 31.823 0.150 0.000 1.040 323 V HN 0.668 nan 8.190 nan 0.000 0.440 324 P HA 0.244 nan 4.420 nan 0.000 0.272 324 P C -0.059 177.243 177.300 0.003 0.000 1.230 324 P CA -0.255 62.851 63.100 0.010 0.000 0.788 324 P CB 1.117 32.819 31.700 0.004 0.000 0.949 325 E N 0.962 121.158 120.200 -0.007 0.000 2.383 325 E HA 0.100 4.450 4.350 0.000 0.000 0.264 325 E C 0.316 176.913 176.600 -0.006 0.000 1.050 325 E CA -0.160 56.233 56.400 -0.011 0.000 0.896 325 E CB 0.733 30.423 29.700 -0.016 0.000 0.982 325 E HN 0.314 nan 8.360 nan 0.000 0.424 326 K N 0.000 120.397 120.400 -0.005 0.000 2.780 326 K HA 0.000 4.320 4.320 0.000 0.000 0.191 326 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 326 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543