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 1pz9_1_B DATA FIRST_RESID 11 DATA SEQUENCE DAEAIAFDGR TYMEYHNAVT KSHLXXXXPA EKALQSNHFE LSIKTEATQG DATA SEQUENCE LILWSGKGLE RSDYIALAIV DGFVQMMYDL GSKPVVLRST VPINTNHWTH DATA SEQUENCE IKAYRVQREG SLQVGNEAPI TGSSPLGATQ LDTDGALWLG GMERLSVAHK DATA SEQUENCE LPKAYSTGFI GcIRDVIVDR QELHLVEDAL NNPTILHcSA K 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.292 176.300 -0.013 0.000 2.045 11 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 11 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 12 A N 1.280 124.074 122.820 -0.042 0.000 2.440 12 A HA -0.019 4.302 4.320 0.002 0.000 0.298 12 A C 0.398 177.988 177.584 0.010 0.000 0.963 12 A CA 1.221 53.223 52.037 -0.059 0.000 1.152 12 A CB -0.802 18.097 19.000 -0.168 0.000 0.779 12 A HN 0.338 nan 8.150 nan 0.000 0.422 13 E N 2.117 122.352 120.200 0.058 0.000 2.029 13 E HA 0.401 4.752 4.350 0.002 0.000 0.276 13 E C 0.258 176.970 176.600 0.185 0.000 1.163 13 E CA 0.108 56.604 56.400 0.160 0.000 0.909 13 E CB 0.202 30.009 29.700 0.179 0.000 1.046 13 E HN 0.746 nan 8.360 nan 0.000 0.406 14 A N 5.899 128.864 122.820 0.240 0.000 2.292 14 A HA 0.453 4.774 4.320 0.002 0.000 0.319 14 A C -0.487 177.239 177.584 0.238 0.000 1.206 14 A CA -0.722 51.485 52.037 0.284 0.000 0.835 14 A CB 0.600 19.847 19.000 0.413 0.000 1.164 14 A HN 0.574 nan 8.150 nan 0.000 0.505 15 I N 1.656 122.340 120.570 0.188 0.000 2.412 15 I HA 0.521 4.692 4.170 0.002 0.000 0.296 15 I C 0.586 176.749 176.117 0.076 0.000 0.987 15 I CA -0.407 60.886 61.300 -0.011 0.000 1.180 15 I CB 1.202 39.140 38.000 -0.104 0.000 1.340 15 I HN 0.691 nan 8.210 nan 0.000 0.455 16 A N 6.687 129.474 122.820 -0.055 0.000 2.276 16 A HA 0.724 5.045 4.320 0.002 0.000 0.316 16 A C -0.958 176.547 177.584 -0.131 0.000 1.229 16 A CA -0.380 51.671 52.037 0.024 0.000 0.851 16 A CB 0.219 19.228 19.000 0.014 0.000 1.165 16 A HN 0.485 nan 8.150 nan 0.000 0.513 17 F N 1.850 121.796 119.950 -0.007 0.000 2.410 17 F HA 0.265 4.793 4.527 0.002 0.000 0.349 17 F C 1.087 176.795 175.800 -0.155 0.000 1.117 17 F CA -0.356 57.616 58.000 -0.048 0.000 1.104 17 F CB 1.751 40.795 39.000 0.074 0.000 1.122 17 F HN 0.757 nan 8.300 nan 0.000 0.483 18 D N 0.401 120.786 120.400 -0.025 0.000 2.354 18 D HA 0.193 4.834 4.640 0.002 0.000 0.209 18 D C 1.617 177.866 176.300 -0.086 0.000 1.015 18 D CA 0.852 54.808 54.000 -0.073 0.000 0.867 18 D CB 0.600 41.355 40.800 -0.076 0.000 0.933 18 D HN 0.733 nan 8.370 nan 0.000 0.520 19 G N 0.742 109.492 108.800 -0.085 0.000 2.428 19 G HA2 -0.229 3.732 3.960 0.002 0.000 0.199 19 G HA3 -0.229 3.732 3.960 0.002 0.000 0.199 19 G C 1.029 175.852 174.900 -0.129 0.000 1.005 19 G CA -0.141 44.907 45.100 -0.086 0.000 0.671 19 G HN 0.357 nan 8.290 nan 0.000 0.485 20 R N 0.778 121.158 120.500 -0.200 0.000 2.577 20 R HA 0.331 4.672 4.340 0.002 0.000 0.344 20 R C -0.392 175.523 176.300 -0.642 0.000 1.037 20 R CA 0.166 56.087 56.100 -0.298 0.000 1.102 20 R CB 0.810 31.070 30.300 -0.066 0.000 1.313 20 R HN 0.229 nan 8.270 nan 0.000 0.561 21 T N 1.372 115.556 114.554 -0.617 0.000 2.743 21 T HA 0.414 4.765 4.350 0.002 0.000 0.292 21 T C -1.045 173.434 174.700 -0.369 0.000 0.972 21 T CA -0.162 61.710 62.100 -0.381 0.000 0.967 21 T CB 0.484 69.264 68.868 -0.146 0.000 0.926 21 T HN 0.038 nan 8.240 nan 0.000 0.459 22 Y N 1.913 122.393 120.300 0.299 0.000 2.442 22 Y HA 0.637 5.188 4.550 0.002 0.000 0.344 22 Y C -0.074 176.076 175.900 0.417 0.000 0.976 22 Y CA -1.414 56.925 58.100 0.398 0.000 1.040 22 Y CB 1.602 40.236 38.460 0.291 0.000 1.228 22 Y HN 0.414 nan 8.280 nan 0.000 0.451 23 M N 2.701 122.660 119.600 0.599 0.000 2.259 23 M HA 0.331 4.812 4.480 0.002 0.000 0.304 23 M C -0.934 175.294 176.300 -0.119 0.000 1.019 23 M CA -0.521 54.913 55.300 0.224 0.000 0.922 23 M CB 2.507 35.237 32.600 0.216 0.000 1.600 23 M HN 0.719 nan 8.290 nan 0.000 0.433 24 E N 2.970 122.781 120.200 -0.647 0.000 2.156 24 E HA 0.449 4.801 4.350 0.002 0.000 0.279 24 E C -1.868 174.154 176.600 -0.963 0.000 0.965 24 E CA -0.339 55.347 56.400 -1.190 0.000 0.789 24 E CB 1.103 29.849 29.700 -1.590 0.000 1.098 24 E HN 0.527 nan 8.360 nan 0.000 0.397 25 Y N 1.789 121.883 120.300 -0.343 0.000 2.562 25 Y HA 0.224 4.775 4.550 0.002 0.000 0.343 25 Y C 1.013 176.861 175.900 -0.087 0.000 1.025 25 Y CA -0.709 57.311 58.100 -0.133 0.000 1.082 25 Y CB 1.378 39.772 38.460 -0.110 0.000 1.264 25 Y HN 0.624 nan 8.280 nan 0.000 0.478 26 H N -1.027 118.097 119.070 0.090 0.000 2.750 26 H HA 0.217 4.774 4.556 0.001 0.000 0.263 26 H C -0.665 174.706 175.328 0.072 0.000 0.964 26 H CA 0.140 56.218 56.048 0.050 0.000 1.205 26 H CB -0.139 29.643 29.762 0.033 0.000 1.454 26 H HN 0.750 nan 8.280 nan 0.000 0.503 27 N N 2.181 120.750 118.700 -0.218 0.000 2.845 27 N HA -0.096 4.645 4.740 0.002 0.000 0.310 27 N C -0.578 174.941 175.510 0.015 0.000 1.148 27 N CA 0.601 53.589 53.050 -0.103 0.000 0.752 27 N CB -0.383 38.082 38.487 -0.037 0.000 1.017 27 N HN 0.758 nan 8.380 nan 0.000 0.583 28 A N 0.382 123.230 122.820 0.046 0.000 2.438 28 A HA 0.186 4.507 4.320 0.002 0.000 0.674 28 A C -0.479 177.173 177.584 0.113 0.000 0.217 28 A CA -0.278 51.801 52.037 0.070 0.000 0.135 28 A CB -0.864 18.163 19.000 0.045 0.000 3.898 28 A HN 0.884 nan 8.150 nan 0.000 0.540 29 V N 2.455 122.440 119.914 0.119 0.000 2.644 29 V HA 0.244 4.365 4.120 0.002 0.000 0.244 29 V C 0.642 176.797 176.094 0.102 0.000 1.847 29 V CA -0.107 62.255 62.300 0.103 0.000 0.791 29 V CB 1.370 33.257 31.823 0.107 0.000 1.323 29 V HN 1.892 nan 8.190 nan 0.000 0.499 30 T N 4.724 119.317 114.554 0.065 0.000 2.897 30 T HA 0.081 4.432 4.350 0.002 0.000 0.304 30 T C 0.730 175.465 174.700 0.059 0.000 1.051 30 T CA 1.438 63.572 62.100 0.057 0.000 1.132 30 T CB 0.581 69.471 68.868 0.036 0.000 1.066 30 T HN 0.881 nan 8.240 nan 0.000 0.518 31 K N 0.181 120.622 120.400 0.069 0.000 2.706 31 K HA 0.119 4.440 4.320 0.002 0.000 0.179 31 K C 1.357 177.989 176.600 0.052 0.000 1.768 31 K CA 0.774 57.100 56.287 0.065 0.000 1.281 31 K CB 0.331 32.914 32.500 0.139 0.000 1.819 31 K HN 0.655 nan 8.250 nan 0.000 0.602 32 S N -2.227 113.512 115.700 0.065 0.000 2.365 32 S HA 0.156 4.628 4.470 0.002 0.000 0.126 32 S C 0.316 174.948 174.600 0.053 0.000 0.626 32 S CA -0.253 57.967 58.200 0.033 0.000 1.493 32 S CB -0.183 63.030 63.200 0.022 0.000 0.946 32 S HN 0.161 nan 8.310 nan 0.000 0.277 33 H N 0.734 119.818 119.070 0.023 0.000 4.179 33 H HA 0.880 5.435 4.556 -0.002 0.000 0.413 33 H C -0.818 174.522 175.328 0.020 0.000 1.368 33 H CA -0.102 55.957 56.048 0.018 0.000 1.046 33 H CB 0.330 30.102 29.762 0.016 0.000 0.902 33 H HN 0.375 nan 8.280 nan 0.000 0.774 40 A N 0.871 123.709 122.820 0.031 0.000 1.903 40 A HA 0.305 4.627 4.320 0.002 0.000 0.217 40 A C 0.861 178.472 177.584 0.044 0.000 1.387 40 A CA 0.710 52.769 52.037 0.037 0.000 0.604 40 A CB -0.375 18.646 19.000 0.034 0.000 1.043 40 A HN 0.788 nan 8.150 nan 0.000 0.481 41 E N 0.488 120.714 120.200 0.042 0.000 2.174 41 E HA 0.396 4.747 4.350 0.002 0.000 0.282 41 E C -0.796 175.827 176.600 0.039 0.000 0.992 41 E CA -0.344 56.085 56.400 0.047 0.000 0.803 41 E CB 0.672 30.400 29.700 0.048 0.000 1.090 41 E HN 0.335 nan 8.360 nan 0.000 0.396 42 K N 2.109 122.533 120.400 0.039 0.000 2.281 42 K HA 0.615 4.936 4.320 0.002 0.000 0.242 42 K C -1.456 175.159 176.600 0.024 0.000 0.971 42 K CA -0.737 55.567 56.287 0.028 0.000 0.834 42 K CB 1.713 34.228 32.500 0.025 0.000 1.181 42 K HN 0.447 nan 8.250 nan 0.000 0.435 43 A N 4.363 127.192 122.820 0.014 0.000 2.273 43 A HA 0.377 4.698 4.320 0.002 0.000 0.320 43 A C -0.581 177.002 177.584 -0.002 0.000 1.358 43 A CA -0.725 51.316 52.037 0.008 0.000 0.910 43 A CB -0.094 18.910 19.000 0.006 0.000 1.159 43 A HN 0.639 nan 8.150 nan 0.000 0.526 44 L N 2.356 123.575 121.223 -0.007 0.000 2.319 44 L HA 0.170 4.511 4.340 0.002 0.000 0.280 44 L C 1.148 177.999 176.870 -0.032 0.000 1.099 44 L CA -0.395 54.431 54.840 -0.023 0.000 0.828 44 L CB 1.036 43.078 42.059 -0.029 0.000 1.150 44 L HN 0.751 nan 8.230 nan 0.000 0.442 45 Q N 1.569 121.349 119.800 -0.033 0.000 2.451 45 Q HA 0.051 4.392 4.340 0.002 0.000 0.206 45 Q C 0.229 176.208 176.000 -0.035 0.000 0.947 45 Q CA 0.256 56.041 55.803 -0.030 0.000 0.937 45 Q CB 0.663 29.385 28.738 -0.027 0.000 1.025 45 Q HN 0.881 nan 8.270 nan 0.000 0.511 46 S N -0.959 114.713 115.700 -0.047 0.000 2.655 46 S HA 0.527 4.998 4.470 0.002 0.000 0.266 46 S C -1.101 173.460 174.600 -0.064 0.000 1.149 46 S CA -1.052 57.127 58.200 -0.034 0.000 0.818 46 S CB 1.596 64.813 63.200 0.028 0.000 1.130 46 S HN 0.063 nan 8.310 nan 0.000 0.476 47 N N -0.005 118.674 118.700 -0.035 0.000 2.446 47 N HA 0.471 5.212 4.740 0.002 0.000 0.272 47 N C -2.336 173.112 175.510 -0.103 0.000 1.127 47 N CA -0.343 52.581 53.050 -0.210 0.000 0.896 47 N CB 1.839 40.085 38.487 -0.401 0.000 1.658 47 N HN 0.751 nan 8.380 nan 0.000 0.483 48 H N 0.684 119.401 119.070 -0.588 0.000 3.018 48 H HA 0.486 5.043 4.556 0.003 0.000 0.334 48 H C -1.163 173.874 175.328 -0.485 0.000 0.983 48 H CA -0.143 55.683 56.048 -0.370 0.000 1.363 48 H CB 0.592 30.221 29.762 -0.222 0.000 1.668 48 H HN 0.321 nan 8.280 nan 0.000 0.513 49 F N 0.984 120.983 119.950 0.082 0.000 2.522 49 F HA 0.558 5.086 4.527 0.003 0.000 0.324 49 F C 0.206 176.013 175.800 0.012 0.000 1.077 49 F CA -0.646 57.369 58.000 0.024 0.000 0.944 49 F CB 1.958 40.951 39.000 -0.011 0.000 1.175 49 F HN 0.317 nan 8.300 nan 0.000 0.468 50 E N 3.625 123.927 120.200 0.170 0.000 2.291 50 E HA 0.693 5.044 4.350 0.002 0.000 0.276 50 E C -1.508 175.076 176.600 -0.027 0.000 0.896 50 E CA -0.685 55.740 56.400 0.042 0.000 0.774 50 E CB 3.027 32.779 29.700 0.086 0.000 1.227 50 E HN 0.668 nan 8.360 nan 0.000 0.413 51 L N -1.533 119.590 121.223 -0.167 0.000 2.892 51 L HA 0.750 5.091 4.340 0.002 0.000 0.269 51 L C -1.122 175.652 176.870 -0.160 0.000 1.058 51 L CA -0.869 53.904 54.840 -0.111 0.000 0.923 51 L CB 2.187 44.201 42.059 -0.076 0.000 1.518 51 L HN 0.272 nan 8.230 nan 0.000 0.402 52 S N 1.399 117.122 115.700 0.039 0.000 2.571 52 S HA 0.831 5.302 4.470 0.002 0.000 0.284 52 S C -0.671 174.141 174.600 0.354 0.000 1.128 52 S CA -0.589 57.733 58.200 0.205 0.000 0.970 52 S CB 1.632 65.000 63.200 0.281 0.000 1.039 52 S HN 0.805 nan 8.310 nan 0.000 0.485 53 I N -0.166 120.588 120.570 0.307 0.000 3.002 53 I HA 0.780 4.951 4.170 0.002 0.000 0.310 53 I C -1.146 175.008 176.117 0.061 0.000 1.087 53 I CA -0.947 60.480 61.300 0.212 0.000 1.017 53 I CB 2.222 40.234 38.000 0.020 0.000 1.226 53 I HN 0.517 nan 8.210 nan 0.000 0.443 54 K N 2.274 122.561 120.400 -0.187 0.000 2.535 54 K HA 0.608 4.929 4.320 0.002 0.000 0.250 54 K C -1.381 175.091 176.600 -0.213 0.000 0.948 54 K CA -0.200 55.809 56.287 -0.464 0.000 0.796 54 K CB 2.080 33.818 32.500 -1.269 0.000 1.216 54 K HN 0.980 nan 8.250 nan 0.000 0.432 55 T N 1.574 116.026 114.554 -0.169 0.000 2.775 55 T HA 0.214 4.566 4.350 0.002 0.000 0.320 55 T C -0.885 173.718 174.700 -0.163 0.000 1.597 55 T CA -0.450 61.554 62.100 -0.160 0.000 1.022 55 T CB 1.546 70.371 68.868 -0.072 0.000 1.485 55 T HN 0.687 nan 8.240 nan 0.000 0.494 56 E N 0.625 120.721 120.200 -0.173 0.000 2.526 56 E HA 0.449 4.801 4.350 0.002 0.000 0.208 56 E C 0.615 177.130 176.600 -0.143 0.000 0.997 56 E CA -0.279 56.026 56.400 -0.157 0.000 0.961 56 E CB 0.783 30.395 29.700 -0.146 0.000 1.030 56 E HN 0.733 nan 8.360 nan 0.000 0.483 57 A N 1.225 123.959 122.820 -0.144 0.000 2.483 57 A HA 0.091 4.412 4.320 0.002 0.000 0.238 57 A C 1.252 178.773 177.584 -0.105 0.000 1.070 57 A CA 0.523 52.487 52.037 -0.122 0.000 0.770 57 A CB 0.142 19.070 19.000 -0.119 0.000 1.008 57 A HN 0.220 nan 8.150 nan 0.000 0.497 58 T N -1.189 113.307 114.554 -0.096 0.000 3.054 58 T HA 0.319 4.670 4.350 0.002 0.000 0.255 58 T C 0.257 174.913 174.700 -0.073 0.000 1.035 58 T CA 0.042 62.082 62.100 -0.101 0.000 0.941 58 T CB 0.083 68.896 68.868 -0.092 0.000 1.026 58 T HN 0.651 nan 8.240 nan 0.000 0.533 59 Q N 0.043 119.808 119.800 -0.059 0.000 2.426 59 Q HA 0.649 4.990 4.340 0.002 0.000 0.278 59 Q C -0.656 175.326 176.000 -0.031 0.000 1.007 59 Q CA -0.607 55.165 55.803 -0.052 0.000 0.850 59 Q CB 2.041 30.751 28.738 -0.048 0.000 1.427 59 Q HN 0.526 nan 8.270 nan 0.000 0.391 60 G N 0.537 109.313 108.800 -0.040 0.000 2.368 60 G HA2 0.300 4.261 3.960 0.002 0.000 0.303 60 G HA3 0.300 4.261 3.960 0.002 0.000 0.303 60 G C -2.305 172.577 174.900 -0.030 0.000 1.590 60 G CA -0.912 44.206 45.100 0.030 0.000 0.938 60 G HN 0.346 nan 8.290 nan 0.000 0.675 61 L N 1.330 122.562 121.223 0.015 0.000 2.292 61 L HA 0.729 5.071 4.340 0.002 0.000 0.284 61 L C 0.723 177.539 176.870 -0.090 0.000 1.065 61 L CA -0.439 54.384 54.840 -0.027 0.000 0.806 61 L CB 0.892 42.995 42.059 0.072 0.000 1.175 61 L HN 0.582 nan 8.230 nan 0.000 0.431 62 I N 4.189 124.646 120.570 -0.187 0.000 2.899 62 I HA 0.201 4.372 4.170 0.002 0.000 0.257 62 I C -0.042 175.938 176.117 -0.228 0.000 1.115 62 I CA 0.213 61.274 61.300 -0.398 0.000 1.451 62 I CB 0.344 38.097 38.000 -0.412 0.000 1.251 62 I HN 0.479 nan 8.210 nan 0.000 0.456 63 L N 0.177 121.345 121.223 -0.092 0.000 2.513 63 L HA 0.372 4.713 4.340 0.002 0.000 0.261 63 L C -2.379 174.566 176.870 0.125 0.000 0.945 63 L CA -0.577 54.251 54.840 -0.020 0.000 0.848 63 L CB 2.627 44.540 42.059 -0.244 0.000 1.334 63 L HN 0.144 nan 8.230 nan 0.000 0.407 64 W N 4.597 125.944 121.300 0.078 0.000 2.715 64 W HA 0.552 5.214 4.660 0.002 0.000 0.331 64 W C -1.546 175.101 176.519 0.214 0.000 1.031 64 W CA -0.588 56.841 57.345 0.140 0.000 1.237 64 W CB 2.156 31.707 29.460 0.151 0.000 1.378 64 W HN 0.575 nan 8.180 nan 0.000 0.454 65 S N 4.730 120.449 115.700 0.032 0.000 2.669 65 S HA 0.831 5.302 4.470 0.002 0.000 0.315 65 S C -0.471 174.220 174.600 0.152 0.000 1.106 65 S CA 0.125 58.441 58.200 0.194 0.000 1.107 65 S CB 0.510 63.847 63.200 0.229 0.000 0.990 65 S HN 0.903 nan 8.310 nan 0.000 0.471 66 G N 3.155 112.158 108.800 0.339 0.000 2.355 66 G HA2 0.207 4.168 3.960 0.002 0.000 0.296 66 G HA3 0.207 4.168 3.960 0.002 0.000 0.296 66 G C -0.132 175.003 174.900 0.392 0.000 1.507 66 G CA -0.642 44.660 45.100 0.337 0.000 0.823 66 G HN 0.542 nan 8.290 nan 0.000 0.569 67 K N -0.456 120.121 120.400 0.296 0.000 2.103 67 K HA 0.085 4.406 4.320 0.002 0.000 0.207 67 K C 1.552 178.319 176.600 0.278 0.000 1.048 67 K CA 1.905 58.345 56.287 0.255 0.000 0.930 67 K CB -0.300 32.310 32.500 0.183 0.000 0.716 67 K HN 2.013 nan 8.250 nan 0.000 0.444 68 G N 0.328 109.313 108.800 0.309 0.000 2.215 68 G HA2 -0.156 3.805 3.960 0.002 0.000 0.198 68 G HA3 -0.156 3.805 3.960 0.002 0.000 0.198 68 G C -0.509 174.449 174.900 0.098 0.000 1.047 68 G CA -0.064 45.156 45.100 0.200 0.000 0.747 68 G HN 0.190 nan 8.290 nan 0.000 0.495 69 L N -1.050 120.255 121.223 0.135 0.000 2.409 69 L HA 0.496 4.837 4.340 0.002 0.000 0.262 69 L C 1.549 178.478 176.870 0.099 0.000 0.992 69 L CA -1.142 53.746 54.840 0.081 0.000 0.817 69 L CB 1.361 43.466 42.059 0.076 0.000 1.350 69 L HN 0.091 nan 8.230 nan 0.000 0.411 70 E N 0.994 121.229 120.200 0.058 0.000 2.271 70 E HA -0.323 4.028 4.350 0.002 0.000 0.209 70 E C 1.558 178.219 176.600 0.101 0.000 1.046 70 E CA 2.430 58.870 56.400 0.065 0.000 0.840 70 E CB -0.028 29.693 29.700 0.035 0.000 0.738 70 E HN 0.540 nan 8.360 nan 0.000 0.470 71 R N 0.078 120.637 120.500 0.099 0.000 2.265 71 R HA 0.147 4.488 4.340 0.002 0.000 0.194 71 R C 0.879 177.254 176.300 0.125 0.000 0.931 71 R CA 0.054 56.213 56.100 0.099 0.000 1.032 71 R CB 0.228 30.570 30.300 0.070 0.000 0.980 71 R HN -0.179 nan 8.270 nan 0.000 0.497 72 S N 1.468 117.263 115.700 0.159 0.000 2.576 72 S HA 0.059 4.530 4.470 0.002 0.000 0.272 72 S C -0.393 174.339 174.600 0.221 0.000 1.352 72 S CA -0.414 57.895 58.200 0.182 0.000 1.021 72 S CB 0.599 63.931 63.200 0.219 0.000 0.887 72 S HN 0.183 nan 8.310 nan 0.000 0.542 73 D N 0.520 121.009 120.400 0.148 0.000 2.383 73 D HA 0.570 5.211 4.640 0.002 0.000 0.248 73 D C -0.335 176.044 176.300 0.131 0.000 1.170 73 D CA 0.053 54.083 54.000 0.049 0.000 0.977 73 D CB 0.464 41.259 40.800 -0.009 0.000 1.120 73 D HN 0.618 nan 8.370 nan 0.000 0.481 74 Y N -1.972 118.320 120.300 -0.013 0.000 2.641 74 Y HA 0.620 5.171 4.550 0.002 0.000 0.333 74 Y C -1.651 174.112 175.900 -0.228 0.000 1.174 74 Y CA -1.272 56.699 58.100 -0.215 0.000 1.057 74 Y CB 1.228 39.390 38.460 -0.496 0.000 1.322 74 Y HN 0.293 nan 8.280 nan 0.000 0.457 75 I N 2.390 122.875 120.570 -0.142 0.000 2.571 75 I HA 0.863 5.034 4.170 0.002 0.000 0.286 75 I C -1.540 174.464 176.117 -0.188 0.000 1.134 75 I CA -0.582 60.699 61.300 -0.032 0.000 1.052 75 I CB 1.104 39.136 38.000 0.053 0.000 1.237 75 I HN 1.101 nan 8.210 nan 0.000 0.435 76 A N 7.512 130.237 122.820 -0.158 0.000 2.527 76 A HA 0.917 5.239 4.320 0.002 0.000 0.293 76 A C -1.862 175.715 177.584 -0.013 0.000 1.117 76 A CA -0.638 51.292 52.037 -0.177 0.000 0.723 76 A CB 1.913 20.770 19.000 -0.238 0.000 1.313 76 A HN 0.637 nan 8.150 nan 0.000 0.411 77 L N 0.139 121.336 121.223 -0.044 0.000 2.381 77 L HA 0.872 5.213 4.340 0.002 0.000 0.268 77 L C 0.125 176.971 176.870 -0.040 0.000 0.997 77 L CA -0.530 54.285 54.840 -0.042 0.000 0.818 77 L CB 2.071 44.035 42.059 -0.159 0.000 1.310 77 L HN 1.015 nan 8.230 nan 0.000 0.416 78 A N 2.589 125.357 122.820 -0.086 0.000 2.602 78 A HA 0.767 5.088 4.320 0.002 0.000 0.290 78 A C -1.328 176.151 177.584 -0.174 0.000 1.114 78 A CA -0.524 51.372 52.037 -0.235 0.000 0.683 78 A CB 1.423 20.034 19.000 -0.649 0.000 1.281 78 A HN 0.597 nan 8.150 nan 0.000 0.416 79 I N 1.589 122.064 120.570 -0.159 0.000 2.306 79 I HA 0.386 4.558 4.170 0.002 0.000 0.288 79 I C -0.867 175.190 176.117 -0.099 0.000 1.036 79 I CA -0.553 60.698 61.300 -0.082 0.000 1.221 79 I CB 1.179 39.160 38.000 -0.031 0.000 1.385 79 I HN 0.265 nan 8.210 nan 0.000 0.472 80 V N 5.500 125.388 119.914 -0.043 0.000 2.459 80 V HA 0.224 4.346 4.120 0.002 0.000 0.295 80 V C 0.273 176.407 176.094 0.067 0.000 1.029 80 V CA -0.459 61.836 62.300 -0.008 0.000 0.874 80 V CB 1.517 33.360 31.823 0.033 0.000 0.985 80 V HN 0.746 nan 8.190 nan 0.000 0.438 81 D N 3.985 124.411 120.400 0.043 0.000 2.913 81 D HA -0.228 4.413 4.640 0.002 0.000 0.228 81 D C 1.278 177.613 176.300 0.059 0.000 1.180 81 D CA 2.045 56.087 54.000 0.069 0.000 0.761 81 D CB -0.946 39.923 40.800 0.115 0.000 1.085 81 D HN 1.393 nan 8.370 nan 0.000 0.420 82 G N -1.898 106.856 108.800 -0.076 0.000 2.184 82 G HA2 -0.184 3.777 3.960 0.002 0.000 0.206 82 G HA3 -0.184 3.777 3.960 0.002 0.000 0.206 82 G C -0.010 174.386 174.900 -0.841 0.000 0.995 82 G CA -0.168 44.670 45.100 -0.437 0.000 0.651 82 G HN 0.311 nan 8.290 nan 0.000 0.511 83 F N 0.139 120.079 119.950 -0.017 0.000 2.588 83 F HA 0.553 5.081 4.527 0.002 0.000 0.314 83 F C 0.466 176.253 175.800 -0.021 0.000 1.134 83 F CA -1.252 56.740 58.000 -0.013 0.000 0.961 83 F CB 1.740 40.737 39.000 -0.006 0.000 1.239 83 F HN 0.028 nan 8.300 nan 0.000 0.448 84 V N 3.156 123.144 119.914 0.124 0.000 2.555 84 V HA 0.031 4.152 4.120 0.002 0.000 0.299 84 V C 0.005 176.141 176.094 0.070 0.000 1.012 84 V CA 0.271 62.602 62.300 0.052 0.000 1.180 84 V CB -0.279 31.556 31.823 0.020 0.000 0.887 84 V HN 0.844 nan 8.190 nan 0.000 0.476 85 Q N 5.131 124.962 119.800 0.052 0.000 2.394 85 Q HA 0.786 5.127 4.340 0.002 0.000 0.273 85 Q C -0.887 175.166 176.000 0.088 0.000 1.089 85 Q CA -0.933 54.915 55.803 0.074 0.000 0.812 85 Q CB 2.511 31.310 28.738 0.102 0.000 1.353 85 Q HN 0.699 nan 8.270 nan 0.000 0.438 86 M N 4.151 123.801 119.600 0.083 0.000 2.294 86 M HA 0.542 5.023 4.480 0.002 0.000 0.335 86 M C -1.790 174.580 176.300 0.117 0.000 1.079 86 M CA -0.678 54.687 55.300 0.109 0.000 0.982 86 M CB 1.843 34.504 32.600 0.100 0.000 1.651 86 M HN 0.974 nan 8.290 nan 0.000 0.437 87 M N 5.586 125.275 119.600 0.148 0.000 2.501 87 M HA 0.597 5.078 4.480 0.002 0.000 0.293 87 M C -2.202 174.173 176.300 0.125 0.000 1.192 87 M CA -0.607 54.730 55.300 0.062 0.000 0.886 87 M CB 2.385 35.037 32.600 0.086 0.000 1.710 87 M HN 0.747 nan 8.290 nan 0.000 0.457 88 Y N 0.159 120.395 120.300 -0.107 0.000 2.474 88 Y HA 0.641 5.193 4.550 0.003 0.000 0.326 88 Y C -2.076 173.496 175.900 -0.547 0.000 1.160 88 Y CA -1.314 56.560 58.100 -0.376 0.000 1.056 88 Y CB 0.869 39.194 38.460 -0.224 0.000 1.330 88 Y HN 0.562 nan 8.280 nan 0.000 0.447 89 D N 3.288 123.147 120.400 -0.902 0.000 2.391 89 D HA 0.475 5.116 4.640 0.002 0.000 0.245 89 D C -0.088 176.037 176.300 -0.292 0.000 1.069 89 D CA -0.573 53.105 54.000 -0.537 0.000 0.831 89 D CB 1.954 42.431 40.800 -0.539 0.000 1.204 89 D HN 0.782 nan 8.370 nan 0.000 0.503 90 L N 1.951 123.115 121.223 -0.100 0.000 2.590 90 L HA 0.423 4.764 4.340 0.002 0.000 0.227 90 L C 1.383 178.235 176.870 -0.030 0.000 1.099 90 L CA 0.114 54.932 54.840 -0.037 0.000 0.872 90 L CB 0.461 42.532 42.059 0.019 0.000 1.088 90 L HN 0.656 nan 8.230 nan 0.000 0.479 91 G N -0.730 108.046 108.800 -0.041 0.000 2.240 91 G HA2 -0.149 3.812 3.960 0.002 0.000 0.181 91 G HA3 -0.149 3.812 3.960 0.002 0.000 0.181 91 G C 0.287 175.178 174.900 -0.015 0.000 1.028 91 G CA -0.069 45.021 45.100 -0.017 0.000 0.760 91 G HN 0.091 nan 8.290 nan 0.000 0.508 92 S N 1.068 116.751 115.700 -0.028 0.000 2.941 92 S HA 0.457 4.929 4.470 0.002 0.000 0.248 92 S C -0.009 174.568 174.600 -0.038 0.000 0.962 92 S CA 0.049 58.235 58.200 -0.024 0.000 1.092 92 S CB 0.572 63.762 63.200 -0.017 0.000 1.113 92 S HN 0.609 nan 8.310 nan 0.000 0.512 93 K N 0.300 120.673 120.400 -0.046 0.000 6.403 93 K HA -0.096 4.225 4.320 0.002 0.000 0.612 93 K C -3.424 173.111 176.600 -0.108 0.000 2.544 93 K CA -0.267 55.987 56.287 -0.054 0.000 1.989 93 K CB -1.336 31.141 32.500 -0.039 0.000 2.658 93 K HN 0.176 nan 8.250 nan 0.000 0.189 94 P HA 0.294 nan 4.420 nan 0.000 0.274 94 P C -0.696 176.467 177.300 -0.229 0.000 1.237 94 P CA -0.675 62.306 63.100 -0.199 0.000 0.793 94 P CB 0.854 32.505 31.700 -0.083 0.000 0.977 95 V N 2.612 122.290 119.914 -0.393 0.000 2.864 95 V HA 0.574 4.695 4.120 0.002 0.000 0.314 95 V C -0.947 174.964 176.094 -0.305 0.000 1.073 95 V CA -0.837 61.252 62.300 -0.353 0.000 0.956 95 V CB 2.275 33.813 31.823 -0.474 0.000 1.023 95 V HN 0.165 nan 8.190 nan 0.000 0.435 96 V N 6.026 125.839 119.914 -0.169 0.000 2.789 96 V HA 0.601 4.722 4.120 0.002 0.000 0.311 96 V C -1.188 174.870 176.094 -0.060 0.000 1.073 96 V CA -0.604 61.644 62.300 -0.086 0.000 0.921 96 V CB 1.840 33.644 31.823 -0.031 0.000 1.009 96 V HN 0.686 nan 8.190 nan 0.000 0.426 97 L N 4.779 125.988 121.223 -0.022 0.000 2.415 97 L HA 0.573 4.914 4.340 0.002 0.000 0.268 97 L C -0.104 176.769 176.870 0.004 0.000 0.984 97 L CA 0.077 54.908 54.840 -0.015 0.000 0.853 97 L CB 1.530 43.584 42.059 -0.009 0.000 1.215 97 L HN 0.572 nan 8.230 nan 0.000 0.419 98 R N 1.028 121.521 120.500 -0.012 0.000 2.596 98 R HA 0.796 5.137 4.340 0.002 0.000 0.267 98 R C 0.073 176.356 176.300 -0.028 0.000 1.026 98 R CA -0.265 55.829 56.100 -0.010 0.000 1.087 98 R CB 1.506 31.780 30.300 -0.042 0.000 1.132 98 R HN 0.706 nan 8.270 nan 0.000 0.531 99 S N -0.676 115.021 115.700 -0.006 0.000 2.739 99 S HA 0.253 4.724 4.470 0.002 0.000 0.306 99 S C 0.479 175.024 174.600 -0.091 0.000 1.115 99 S CA -0.179 58.023 58.200 0.003 0.000 0.985 99 S CB 1.820 65.071 63.200 0.085 0.000 1.133 99 S HN 0.736 nan 8.310 nan 0.000 0.541 100 T N -1.904 112.625 114.554 -0.042 0.000 3.084 100 T HA 0.301 4.652 4.350 0.002 0.000 0.270 100 T C -0.123 174.677 174.700 0.166 0.000 1.008 100 T CA -0.200 61.825 62.100 -0.124 0.000 0.900 100 T CB -0.317 68.502 68.868 -0.080 0.000 1.084 100 T HN 0.408 nan 8.240 nan 0.000 0.538 101 V N 3.918 124.010 119.914 0.297 0.000 2.353 101 V HA 0.358 4.479 4.120 0.002 0.000 0.264 101 V C -2.335 173.956 176.094 0.329 0.000 1.049 101 V CA -2.127 60.341 62.300 0.280 0.000 0.896 101 V CB 0.573 32.496 31.823 0.166 0.000 1.025 101 V HN 0.244 nan 8.190 nan 0.000 0.475 102 P HA 0.024 nan 4.420 nan 0.000 0.264 102 P C 0.422 177.627 177.300 -0.158 0.000 1.179 102 P CA 0.341 63.314 63.100 -0.211 0.000 0.763 102 P CB 0.796 32.439 31.700 -0.094 0.000 0.806 103 I N 2.366 122.776 120.570 -0.267 0.000 4.124 103 I HA 0.072 4.243 4.170 0.002 0.000 0.311 103 I C 0.675 176.703 176.117 -0.148 0.000 1.259 103 I CA 0.304 61.518 61.300 -0.142 0.000 1.315 103 I CB -0.172 37.764 38.000 -0.107 0.000 1.223 103 I HN 0.202 nan 8.210 nan 0.000 0.441 104 N N 1.620 120.203 118.700 -0.194 0.000 3.167 104 N HA -0.057 4.684 4.740 0.002 0.000 0.318 104 N C 0.391 175.787 175.510 -0.191 0.000 1.268 104 N CA 0.888 53.833 53.050 -0.174 0.000 1.197 104 N CB -1.027 37.359 38.487 -0.170 0.000 1.464 104 N HN 0.478 nan 8.380 nan 0.000 0.555 105 T N -3.165 111.262 114.554 -0.213 0.000 3.266 105 T HA 0.104 4.455 4.350 0.002 0.000 0.278 105 T C 0.646 175.043 174.700 -0.505 0.000 1.010 105 T CA -0.713 61.187 62.100 -0.333 0.000 0.909 105 T CB -0.464 68.238 68.868 -0.277 0.000 1.122 105 T HN 0.208 nan 8.240 nan 0.000 0.536 106 N N 1.854 120.363 118.700 -0.318 0.000 2.577 106 N HA -0.233 4.508 4.740 0.002 0.000 0.244 106 N C -0.792 174.597 175.510 -0.202 0.000 1.205 106 N CA 1.086 53.974 53.050 -0.270 0.000 0.740 106 N CB -1.676 36.680 38.487 -0.218 0.000 1.123 106 N HN 0.859 nan 8.380 nan 0.000 0.562 107 H N -1.755 117.252 119.070 -0.106 0.000 2.466 107 H HA 0.230 4.787 4.556 0.002 0.000 0.338 107 H C -0.328 174.992 175.328 -0.014 0.000 1.091 107 H CA -1.174 54.845 56.048 -0.048 0.000 1.207 107 H CB 0.429 30.208 29.762 0.028 0.000 1.466 107 H HN 0.139 nan 8.280 nan 0.000 0.493 108 W N 2.896 124.303 121.300 0.177 0.000 2.476 108 W HA 0.010 4.672 4.660 0.003 0.000 0.338 108 W C -0.019 176.578 176.519 0.130 0.000 1.328 108 W CA 0.363 57.786 57.345 0.131 0.000 1.300 108 W CB 0.251 29.775 29.460 0.107 0.000 1.252 108 W HN 0.417 nan 8.180 nan 0.000 0.568 109 T N 2.549 117.313 114.554 0.349 0.000 2.893 109 T HA 0.184 4.535 4.350 0.002 0.000 0.291 109 T C -1.046 173.817 174.700 0.271 0.000 1.028 109 T CA -0.792 61.463 62.100 0.259 0.000 0.995 109 T CB 1.415 70.381 68.868 0.164 0.000 1.051 109 T HN 0.261 nan 8.240 nan 0.000 0.470 110 H N 0.995 120.148 119.070 0.137 0.000 2.505 110 H HA 0.731 5.288 4.556 0.002 0.000 0.355 110 H C -0.673 174.707 175.328 0.088 0.000 1.179 110 H CA -0.517 55.596 56.048 0.109 0.000 1.343 110 H CB 0.485 30.298 29.762 0.085 0.000 1.501 110 H HN 0.455 nan 8.280 nan 0.000 0.569 111 I N 2.883 123.208 120.570 -0.409 0.000 2.644 111 I HA 0.211 4.382 4.170 0.002 0.000 0.291 111 I C -1.097 174.867 176.117 -0.257 0.000 1.180 111 I CA -0.703 60.479 61.300 -0.197 0.000 1.040 111 I CB 1.974 39.897 38.000 -0.128 0.000 1.255 111 I HN 0.488 nan 8.210 nan 0.000 0.422 112 K N 5.682 126.065 120.400 -0.028 0.000 2.723 112 K HA 0.780 5.102 4.320 0.002 0.000 0.229 112 K C -1.583 175.099 176.600 0.136 0.000 1.022 112 K CA -0.240 56.099 56.287 0.087 0.000 1.045 112 K CB 1.509 34.130 32.500 0.201 0.000 1.227 112 K HN 0.737 nan 8.250 nan 0.000 0.516 113 A N 2.885 125.796 122.820 0.151 0.000 2.299 113 A HA 0.868 5.189 4.320 0.002 0.000 0.332 113 A C -1.450 176.218 177.584 0.140 0.000 1.131 113 A CA -0.679 51.415 52.037 0.095 0.000 0.844 113 A CB 0.520 19.591 19.000 0.118 0.000 1.251 113 A HN 0.793 nan 8.150 nan 0.000 0.486 114 Y N -1.735 118.499 120.300 -0.111 0.000 2.661 114 Y HA 0.662 5.214 4.550 0.003 0.000 0.339 114 Y C -1.057 174.676 175.900 -0.277 0.000 1.186 114 Y CA -1.022 56.866 58.100 -0.354 0.000 1.137 114 Y CB 0.736 38.697 38.460 -0.831 0.000 1.354 114 Y HN 0.962 nan 8.280 nan 0.000 0.469 115 R N 1.873 122.294 120.500 -0.131 0.000 2.795 115 R HA 0.920 5.261 4.340 0.002 0.000 0.275 115 R C -2.320 173.968 176.300 -0.020 0.000 0.981 115 R CA -1.052 54.962 56.100 -0.143 0.000 0.917 115 R CB 2.582 32.622 30.300 -0.434 0.000 1.202 115 R HN 0.719 nan 8.270 nan 0.000 0.469 116 V N 4.548 124.470 119.914 0.013 0.000 2.447 116 V HA 0.244 4.365 4.120 0.002 0.000 0.292 116 V C 0.278 176.379 176.094 0.011 0.000 1.021 116 V CA -0.583 61.741 62.300 0.040 0.000 0.850 116 V CB 0.978 32.852 31.823 0.086 0.000 1.005 116 V HN 1.065 nan 8.190 nan 0.000 0.426 117 Q N 2.628 122.421 119.800 -0.011 0.000 2.015 117 Q HA -0.370 3.971 4.340 0.002 0.000 0.393 117 Q C 1.490 177.499 176.000 0.015 0.000 0.701 117 Q CA 2.472 58.273 55.803 -0.003 0.000 0.921 117 Q CB -0.583 28.161 28.738 0.011 0.000 2.909 117 Q HN 0.722 nan 8.270 nan 0.000 0.814 118 R N 1.150 121.677 120.500 0.045 0.000 2.100 118 R HA 0.097 4.439 4.340 0.002 0.000 0.220 118 R C 0.744 177.113 176.300 0.116 0.000 1.091 118 R CA 0.414 56.567 56.100 0.089 0.000 0.986 118 R CB 0.080 30.413 30.300 0.054 0.000 0.888 118 R HN 0.339 nan 8.270 nan 0.000 0.444 119 E N -0.246 119.996 120.200 0.070 0.000 2.435 119 E HA 0.222 4.573 4.350 0.002 0.000 0.256 119 E C 0.078 176.718 176.600 0.066 0.000 1.245 119 E CA 0.422 56.860 56.400 0.063 0.000 0.989 119 E CB 0.688 30.417 29.700 0.049 0.000 0.983 119 E HN 0.315 nan 8.360 nan 0.000 0.480 120 G N -0.581 108.228 108.800 0.015 0.000 2.466 120 G HA2 0.395 4.356 3.960 0.002 0.000 0.291 120 G HA3 0.395 4.356 3.960 0.002 0.000 0.291 120 G C -1.412 173.354 174.900 -0.224 0.000 1.460 120 G CA -0.055 44.998 45.100 -0.078 0.000 0.791 120 G HN 0.485 nan 8.290 nan 0.000 0.505 121 S N -1.233 114.183 115.700 -0.474 0.000 2.607 121 S HA 0.859 5.330 4.470 0.002 0.000 0.273 121 S C -2.001 172.379 174.600 -0.366 0.000 1.148 121 S CA -0.660 57.239 58.200 -0.501 0.000 0.833 121 S CB 2.088 64.737 63.200 -0.918 0.000 1.130 121 S HN 1.858 nan 8.310 nan 0.000 0.470 122 L N 1.559 122.660 121.223 -0.203 0.000 2.472 122 L HA 0.729 5.071 4.340 0.002 0.000 0.260 122 L C -1.470 175.372 176.870 -0.046 0.000 0.963 122 L CA 0.042 54.827 54.840 -0.093 0.000 0.829 122 L CB 2.040 44.076 42.059 -0.038 0.000 1.348 122 L HN 1.012 nan 8.230 nan 0.000 0.408 123 Q N 3.747 123.549 119.800 0.003 0.000 2.371 123 Q HA 0.613 4.954 4.340 0.002 0.000 0.244 123 Q C -2.254 173.787 176.000 0.069 0.000 0.882 123 Q CA -0.542 55.286 55.803 0.042 0.000 0.866 123 Q CB 1.962 30.741 28.738 0.068 0.000 1.399 123 Q HN 0.540 nan 8.270 nan 0.000 0.432 124 V N 3.521 123.479 119.914 0.073 0.000 2.483 124 V HA 0.810 4.931 4.120 0.002 0.000 0.295 124 V C 1.054 177.215 176.094 0.111 0.000 1.035 124 V CA 0.552 62.906 62.300 0.090 0.000 0.896 124 V CB 0.782 32.656 31.823 0.085 0.000 0.986 124 V HN 1.096 nan 8.190 nan 0.000 0.447 125 G N 4.472 113.357 108.800 0.142 0.000 2.550 125 G HA2 -0.277 3.684 3.960 0.002 0.000 0.277 125 G HA3 -0.277 3.684 3.960 0.002 0.000 0.277 125 G C 0.382 175.350 174.900 0.113 0.000 1.190 125 G CA 0.537 45.718 45.100 0.135 0.000 0.971 125 G HN 0.678 nan 8.290 nan 0.000 0.559 126 N N 2.219 120.971 118.700 0.086 0.000 2.282 126 N HA 0.144 4.885 4.740 0.002 0.000 0.240 126 N C 1.001 176.546 175.510 0.058 0.000 1.182 126 N CA 0.821 53.911 53.050 0.067 0.000 0.874 126 N CB 0.467 38.985 38.487 0.052 0.000 1.126 126 N HN 0.856 nan 8.380 nan 0.000 0.516 127 E N 0.358 120.595 120.200 0.062 0.000 2.766 127 E HA 0.309 4.660 4.350 0.002 0.000 0.261 127 E C -0.207 176.417 176.600 0.040 0.000 1.427 127 E CA -0.557 55.873 56.400 0.049 0.000 1.085 127 E CB 0.699 30.430 29.700 0.051 0.000 1.074 127 E HN -0.055 nan 8.360 nan 0.000 0.651 128 A N 1.533 124.370 122.820 0.028 0.000 2.269 128 A HA 0.367 4.688 4.320 0.002 0.000 0.302 128 A C -2.212 175.382 177.584 0.016 0.000 1.266 128 A CA -1.609 50.441 52.037 0.022 0.000 0.894 128 A CB -0.073 18.935 19.000 0.014 0.000 1.147 128 A HN 0.412 nan 8.150 nan 0.000 0.537 129 P HA -0.024 nan 4.420 nan 0.000 0.264 129 P C -0.484 176.807 177.300 -0.016 0.000 1.173 129 P CA 0.430 63.532 63.100 0.004 0.000 0.761 129 P CB 0.266 31.975 31.700 0.015 0.000 0.794 130 I N 2.700 123.250 120.570 -0.034 0.000 2.312 130 I HA 0.200 4.371 4.170 0.002 0.000 0.290 130 I C 0.931 177.014 176.117 -0.057 0.000 1.008 130 I CA -0.135 61.142 61.300 -0.039 0.000 1.226 130 I CB 0.514 38.493 38.000 -0.036 0.000 1.371 130 I HN 0.340 nan 8.210 nan 0.000 0.468 131 T N 2.346 116.874 114.554 -0.044 0.000 2.940 131 T HA 0.943 5.294 4.350 0.002 0.000 0.288 131 T C 0.023 174.704 174.700 -0.031 0.000 1.033 131 T CA -0.665 61.408 62.100 -0.045 0.000 1.033 131 T CB 2.705 71.556 68.868 -0.029 0.000 1.079 131 T HN 0.858 nan 8.240 nan 0.000 0.496 132 G N 0.067 108.855 108.800 -0.021 0.000 2.427 132 G HA2 0.581 4.542 3.960 0.002 0.000 0.306 132 G HA3 0.581 4.542 3.960 0.002 0.000 0.306 132 G C -1.638 173.266 174.900 0.007 0.000 1.280 132 G CA -0.874 44.216 45.100 -0.016 0.000 0.837 132 G HN 1.071 nan 8.290 nan 0.000 0.482 133 S N -0.519 115.176 115.700 -0.008 0.000 2.563 133 S HA 0.605 5.076 4.470 0.002 0.000 0.279 133 S C -0.037 174.546 174.600 -0.029 0.000 1.155 133 S CA -0.109 58.102 58.200 0.019 0.000 0.928 133 S CB 1.239 64.453 63.200 0.024 0.000 1.107 133 S HN 1.823 nan 8.310 nan 0.000 0.462 134 S N 2.708 118.390 115.700 -0.030 0.000 2.569 134 S HA 0.336 4.807 4.470 0.002 0.000 0.274 134 S C -2.434 172.142 174.600 -0.039 0.000 1.353 134 S CA -0.381 57.765 58.200 -0.091 0.000 1.023 134 S CB -0.506 62.654 63.200 -0.067 0.000 0.876 134 S HN 0.361 nan 8.310 nan 0.000 0.540 135 P HA 0.097 nan 4.420 nan 0.000 0.271 135 P C 0.079 177.372 177.300 -0.012 0.000 1.233 135 P CA -0.326 62.757 63.100 -0.028 0.000 0.795 135 P CB 0.260 31.941 31.700 -0.032 0.000 0.936 136 L N -0.085 121.133 121.223 -0.008 0.000 2.479 136 L HA 0.277 4.618 4.340 0.002 0.000 0.270 136 L C 1.557 178.426 176.870 -0.002 0.000 1.236 136 L CA 1.502 56.340 54.840 -0.002 0.000 0.823 136 L CB -0.643 41.414 42.059 -0.002 0.000 1.098 136 L HN 0.804 nan 8.230 nan 0.000 0.500 137 G N 0.644 109.444 108.800 0.001 0.000 2.715 137 G HA2 -0.139 3.823 3.960 0.002 0.000 0.221 137 G HA3 -0.139 3.823 3.960 0.002 0.000 0.221 137 G C -0.132 174.771 174.900 0.004 0.000 1.204 137 G CA -0.195 44.906 45.100 0.001 0.000 1.063 137 G HN 1.077 nan 8.290 nan 0.000 0.586 138 A N 0.312 123.133 122.820 0.003 0.000 2.608 138 A HA 0.468 4.790 4.320 0.002 0.000 0.239 138 A C 1.564 179.155 177.584 0.012 0.000 1.018 138 A CA 2.654 54.694 52.037 0.005 0.000 0.766 138 A CB -0.217 18.784 19.000 0.001 0.000 0.928 138 A HN 2.411 nan 8.150 nan 0.000 0.512 139 T N -0.610 113.950 114.554 0.010 0.000 2.966 139 T HA 0.240 4.591 4.350 0.002 0.000 0.254 139 T C 0.503 175.204 174.700 0.001 0.000 0.961 139 T CA 0.187 62.294 62.100 0.012 0.000 0.915 139 T CB 0.016 68.889 68.868 0.008 0.000 1.186 139 T HN 0.701 nan 8.240 nan 0.000 0.505 140 Q N 0.716 120.515 119.800 -0.002 0.000 2.257 140 Q HA 0.673 5.015 4.340 0.002 0.000 0.262 140 Q C -1.435 174.558 176.000 -0.012 0.000 0.997 140 Q CA -0.759 55.038 55.803 -0.010 0.000 0.873 140 Q CB 2.752 31.487 28.738 -0.005 0.000 1.312 140 Q HN 0.300 nan 8.270 nan 0.000 0.450 141 L N 2.204 123.414 121.223 -0.022 0.000 2.265 141 L HA 0.324 4.665 4.340 0.002 0.000 0.289 141 L C -1.303 175.571 176.870 0.005 0.000 1.033 141 L CA -0.414 54.415 54.840 -0.018 0.000 0.814 141 L CB 0.860 42.894 42.059 -0.041 0.000 1.203 141 L HN 0.631 nan 8.230 nan 0.000 0.423 142 D N 2.866 123.278 120.400 0.021 0.000 2.280 142 D HA 0.459 5.101 4.640 0.002 0.000 0.243 142 D C -0.317 176.020 176.300 0.061 0.000 1.129 142 D CA 0.031 54.053 54.000 0.037 0.000 0.848 142 D CB 1.696 42.519 40.800 0.037 0.000 1.107 142 D HN 0.364 nan 8.370 nan 0.000 0.471 143 T N -0.083 114.511 114.554 0.066 0.000 2.853 143 T HA 0.197 4.548 4.350 0.002 0.000 0.311 143 T C -0.506 174.248 174.700 0.089 0.000 1.307 143 T CA -0.829 61.328 62.100 0.095 0.000 1.019 143 T CB 1.341 70.274 68.868 0.109 0.000 1.264 143 T HN 0.363 nan 8.240 nan 0.000 0.497 144 D N 0.684 121.150 120.400 0.109 0.000 2.340 144 D HA 0.221 4.863 4.640 0.002 0.000 0.220 144 D C 1.420 177.783 176.300 0.104 0.000 1.039 144 D CA 0.806 54.865 54.000 0.099 0.000 0.866 144 D CB -0.338 40.525 40.800 0.106 0.000 0.913 144 D HN 1.263 nan 8.370 nan 0.000 0.523 145 G N -0.187 108.680 108.800 0.112 0.000 2.141 145 G HA2 -0.113 3.848 3.960 0.002 0.000 0.231 145 G HA3 -0.113 3.848 3.960 0.002 0.000 0.231 145 G C 0.457 175.435 174.900 0.131 0.000 0.984 145 G CA 0.045 45.211 45.100 0.110 0.000 0.660 145 G HN 0.771 nan 8.290 nan 0.000 0.525 146 A N -0.494 122.425 122.820 0.164 0.000 2.445 146 A HA 0.783 5.104 4.320 0.002 0.000 0.242 146 A C -0.067 177.644 177.584 0.211 0.000 1.075 146 A CA 0.814 52.958 52.037 0.179 0.000 0.777 146 A CB 1.045 20.214 19.000 0.282 0.000 1.013 146 A HN 1.776 nan 8.150 nan 0.000 0.493 147 L N 1.446 122.742 121.223 0.123 0.000 2.543 147 L HA 0.730 5.071 4.340 0.002 0.000 0.265 147 L C -2.084 174.867 176.870 0.136 0.000 0.945 147 L CA -0.181 54.788 54.840 0.214 0.000 0.869 147 L CB 1.282 43.457 42.059 0.194 0.000 1.294 147 L HN 0.770 nan 8.230 nan 0.000 0.405 148 W N 5.462 126.943 121.300 0.303 0.000 2.819 148 W HA 0.723 5.385 4.660 0.003 0.000 0.337 148 W C -1.265 175.414 176.519 0.267 0.000 1.077 148 W CA -0.567 56.951 57.345 0.288 0.000 1.226 148 W CB 1.930 31.526 29.460 0.227 0.000 1.419 148 W HN 0.254 nan 8.180 nan 0.000 0.502 149 L N 2.575 124.123 121.223 0.542 0.000 2.333 149 L HA 0.679 5.020 4.340 0.002 0.000 0.280 149 L C 0.858 177.926 176.870 0.331 0.000 1.004 149 L CA 0.123 55.169 54.840 0.344 0.000 0.820 149 L CB 1.282 43.577 42.059 0.394 0.000 1.247 149 L HN 0.809 nan 8.230 nan 0.000 0.416 150 G N 1.948 110.773 108.800 0.042 0.000 2.176 150 G HA2 0.149 4.110 3.960 0.002 0.000 0.253 150 G HA3 0.149 4.110 3.960 0.002 0.000 0.253 150 G C 0.468 175.587 174.900 0.364 0.000 0.979 150 G CA 0.035 45.184 45.100 0.082 0.000 0.641 150 G HN 1.513 nan 8.290 nan 0.000 0.530 151 G N -0.969 108.097 108.800 0.443 0.000 2.339 151 G HA2 0.589 4.550 3.960 0.002 0.000 0.381 151 G HA3 0.589 4.550 3.960 0.002 0.000 0.381 151 G C -0.638 174.332 174.900 0.116 0.000 1.400 151 G CA 0.030 45.374 45.100 0.407 0.000 1.002 151 G HN 1.901 nan 8.290 nan 0.000 0.633 152 M N -0.124 119.194 119.600 -0.470 0.000 2.215 152 M HA 0.457 4.938 4.480 0.002 0.000 0.251 152 M C 0.909 176.620 176.300 -0.983 0.000 0.987 152 M CA -0.407 54.314 55.300 -0.965 0.000 1.025 152 M CB 1.632 33.541 32.600 -1.150 0.000 2.064 152 M HN 0.892 nan 8.290 nan 0.000 0.473 153 E N 2.736 122.307 120.200 -1.048 0.000 2.217 153 E HA -0.307 4.044 4.350 0.002 0.000 0.219 153 E C 1.212 177.502 176.600 -0.516 0.000 1.070 153 E CA 2.244 58.222 56.400 -0.703 0.000 0.889 153 E CB -0.505 28.886 29.700 -0.516 0.000 0.768 153 E HN 0.908 nan 8.360 nan 0.000 0.465 154 R N 1.262 121.435 120.500 -0.545 0.000 2.487 154 R HA -0.009 4.332 4.340 0.002 0.000 0.211 154 R C -0.052 176.013 176.300 -0.391 0.000 1.354 154 R CA -0.144 55.722 56.100 -0.390 0.000 1.276 154 R CB -0.898 29.188 30.300 -0.358 0.000 0.935 154 R HN 0.192 nan 8.270 nan 0.000 0.483 155 L N 0.603 121.578 121.223 -0.412 0.000 2.584 155 L HA -0.068 4.273 4.340 0.002 0.000 0.272 155 L C 1.020 177.739 176.870 -0.251 0.000 1.195 155 L CA 0.568 55.192 54.840 -0.360 0.000 0.920 155 L CB 0.962 42.843 42.059 -0.298 0.000 1.173 155 L HN 0.056 nan 8.230 nan 0.000 0.489 156 S N 2.432 117.987 115.700 -0.242 0.000 2.949 156 S HA 0.215 4.686 4.470 0.002 0.000 0.246 156 S C 0.160 174.678 174.600 -0.136 0.000 0.899 156 S CA -0.069 58.038 58.200 -0.156 0.000 1.091 156 S CB 0.339 63.457 63.200 -0.136 0.000 1.199 156 S HN 0.493 nan 8.310 nan 0.000 0.507 157 V N -1.153 118.671 119.914 -0.150 0.000 3.199 157 V HA 0.665 4.786 4.120 0.002 0.000 0.331 157 V C 1.520 177.592 176.094 -0.037 0.000 1.446 157 V CA 0.422 62.651 62.300 -0.119 0.000 1.120 157 V CB -0.229 31.453 31.823 -0.236 0.000 1.051 157 V HN 0.350 nan 8.190 nan 0.000 0.495 158 A N 0.305 123.139 122.820 0.023 0.000 2.125 158 A HA -0.074 4.247 4.320 0.002 0.000 0.219 158 A C 1.570 179.208 177.584 0.089 0.000 1.156 158 A CA 2.178 54.265 52.037 0.084 0.000 0.671 158 A CB -0.630 18.477 19.000 0.179 0.000 0.794 158 A HN 0.820 nan 8.150 nan 0.000 0.459 159 H N -2.713 116.336 119.070 -0.035 0.000 3.052 159 H HA 0.261 4.818 4.556 0.002 0.000 0.257 159 H C 1.229 176.546 175.328 -0.017 0.000 1.193 159 H CA 0.371 56.407 56.048 -0.019 0.000 1.072 159 H CB 0.504 30.255 29.762 -0.020 0.000 1.685 159 H HN 0.456 nan 8.280 nan 0.000 0.630 160 K N 0.313 120.755 120.400 0.070 0.000 2.365 160 K HA 0.244 4.565 4.320 0.002 0.000 0.195 160 K C -0.284 176.315 176.600 -0.001 0.000 1.079 160 K CA 0.357 56.661 56.287 0.028 0.000 0.979 160 K CB 0.818 33.323 32.500 0.008 0.000 0.929 160 K HN 0.090 nan 8.250 nan 0.000 0.523 161 L N 1.587 122.798 121.223 -0.021 0.000 2.333 161 L HA 0.457 4.798 4.340 0.002 0.000 0.263 161 L C -2.424 174.482 176.870 0.060 0.000 1.014 161 L CA -2.590 52.221 54.840 -0.047 0.000 0.820 161 L CB 1.892 43.833 42.059 -0.198 0.000 1.352 161 L HN -0.073 nan 8.230 nan 0.000 0.421 162 P HA -0.096 nan 4.420 nan 0.000 0.266 162 P C -0.076 177.336 177.300 0.187 0.000 1.180 162 P CA 0.154 63.373 63.100 0.198 0.000 0.765 162 P CB 0.492 32.382 31.700 0.317 0.000 0.806 163 K N 2.788 123.222 120.400 0.057 0.000 2.442 163 K HA -0.129 4.192 4.320 0.002 0.000 0.198 163 K C 1.641 178.250 176.600 0.014 0.000 1.044 163 K CA 1.475 57.763 56.287 0.002 0.000 0.948 163 K CB -0.596 31.876 32.500 -0.048 0.000 0.762 163 K HN 0.437 nan 8.250 nan 0.000 0.472 164 A N -0.026 122.802 122.820 0.014 0.000 1.930 164 A HA -0.115 4.206 4.320 0.002 0.000 0.217 164 A C 1.407 178.905 177.584 -0.144 0.000 1.175 164 A CA 1.107 53.081 52.037 -0.105 0.000 0.627 164 A CB -0.726 18.139 19.000 -0.225 0.000 0.815 164 A HN 0.464 nan 8.150 nan 0.000 0.443 165 Y N 0.827 121.137 120.300 0.017 0.000 2.632 165 Y HA 0.007 4.558 4.550 0.002 0.000 0.301 165 Y C 1.959 177.810 175.900 -0.081 0.000 1.172 165 Y CA 0.879 58.987 58.100 0.013 0.000 1.328 165 Y CB -0.058 38.437 38.460 0.059 0.000 1.016 165 Y HN 0.399 nan 8.280 nan 0.000 0.529 166 S N -2.306 113.416 115.700 0.036 0.000 2.741 166 S HA 0.265 4.736 4.470 0.002 0.000 0.247 166 S C 0.077 174.673 174.600 -0.008 0.000 1.050 166 S CA -0.455 57.727 58.200 -0.031 0.000 1.025 166 S CB -0.001 63.175 63.200 -0.041 0.000 0.897 166 S HN 0.003 nan 8.310 nan 0.000 0.508 167 T N 2.167 116.729 114.554 0.013 0.000 2.815 167 T HA 0.646 4.997 4.350 0.002 0.000 0.289 167 T C 0.628 175.378 174.700 0.083 0.000 1.000 167 T CA -0.392 61.727 62.100 0.031 0.000 0.958 167 T CB 1.170 70.037 68.868 -0.001 0.000 0.944 167 T HN 0.513 nan 8.240 nan 0.000 0.442 168 G N 2.022 110.909 108.800 0.145 0.000 2.670 168 G HA2 0.246 4.207 3.960 0.002 0.000 0.233 168 G HA3 0.246 4.207 3.960 0.002 0.000 0.233 168 G C -0.424 174.553 174.900 0.128 0.000 1.251 168 G CA -0.147 45.073 45.100 0.201 0.000 0.849 168 G HN 0.596 nan 8.290 nan 0.000 0.588 169 F N 1.100 121.035 119.950 -0.024 0.000 2.394 169 F HA 0.618 5.146 4.527 0.002 0.000 0.340 169 F C 0.093 175.868 175.800 -0.042 0.000 1.105 169 F CA -1.455 56.487 58.000 -0.097 0.000 1.124 169 F CB 0.881 39.728 39.000 -0.255 0.000 1.145 169 F HN 0.222 nan 8.300 nan 0.000 0.505 170 I N 5.970 125.947 120.570 -0.989 0.000 2.382 170 I HA 0.663 4.834 4.170 0.002 0.000 0.286 170 I C 0.131 175.551 176.117 -1.162 0.000 1.002 170 I CA -0.171 60.660 61.300 -0.782 0.000 1.135 170 I CB 0.982 38.745 38.000 -0.395 0.000 1.288 170 I HN 0.873 nan 8.210 nan 0.000 0.448 171 G N 4.658 112.984 108.800 -0.790 0.000 2.350 171 G HA2 0.087 4.049 3.960 0.002 0.000 0.282 171 G HA3 0.087 4.049 3.960 0.002 0.000 0.282 171 G C -1.484 173.454 174.900 0.062 0.000 1.314 171 G CA -0.788 44.052 45.100 -0.433 0.000 0.915 171 G HN 0.556 nan 8.290 nan 0.000 0.499 172 c N -0.363 118.324 118.600 0.145 0.000 2.399 172 c HA 0.930 5.501 4.570 0.002 0.000 0.348 172 c C 0.363 174.735 174.090 0.470 0.000 1.183 172 c CA -0.418 56.098 56.329 0.312 0.000 2.023 172 c CB 0.435 42.986 42.510 0.068 0.000 2.361 172 c HN 0.665 nan 8.230 nan 0.000 0.521 173 I N 1.293 122.213 120.570 0.584 0.000 2.802 173 I HA 0.665 4.836 4.170 0.002 0.000 0.298 173 I C -0.470 175.907 176.117 0.433 0.000 1.176 173 I CA -0.517 61.061 61.300 0.464 0.000 1.025 173 I CB 2.093 40.276 38.000 0.306 0.000 1.243 173 I HN 0.925 nan 8.210 nan 0.000 0.424 174 R N 2.091 122.771 120.500 0.301 0.000 2.728 174 R HA 0.400 4.741 4.340 0.002 0.000 0.274 174 R C -1.646 174.685 176.300 0.053 0.000 1.030 174 R CA -0.787 55.398 56.100 0.142 0.000 0.876 174 R CB 1.051 31.370 30.300 0.031 0.000 1.259 174 R HN 0.528 nan 8.270 nan 0.000 0.468 175 D N -0.029 120.373 120.400 0.003 0.000 2.686 175 D HA -0.122 4.519 4.640 0.002 0.000 0.235 175 D C -0.214 176.076 176.300 -0.016 0.000 1.160 175 D CA 0.874 54.863 54.000 -0.019 0.000 0.645 175 D CB -1.516 39.280 40.800 -0.008 0.000 1.039 175 D HN 0.319 nan 8.370 nan 0.000 0.423 176 V N 0.683 120.574 119.914 -0.038 0.000 2.521 176 V HA 0.175 4.296 4.120 0.002 0.000 0.286 176 V C 1.204 177.259 176.094 -0.064 0.000 1.034 176 V CA 0.036 62.308 62.300 -0.047 0.000 1.045 176 V CB 1.147 32.923 31.823 -0.078 0.000 0.974 176 V HN 0.156 nan 8.190 nan 0.000 0.480 177 I N 5.501 126.063 120.570 -0.015 0.000 2.410 177 I HA 0.423 4.594 4.170 0.002 0.000 0.286 177 I C -0.754 175.377 176.117 0.024 0.000 1.009 177 I CA -0.582 60.708 61.300 -0.016 0.000 1.111 177 I CB 1.970 39.972 38.000 0.003 0.000 1.262 177 I HN 0.306 nan 8.210 nan 0.000 0.443 178 V N 4.618 124.527 119.914 -0.010 0.000 2.448 178 V HA 0.307 4.428 4.120 0.002 0.000 0.295 178 V C -0.121 175.930 176.094 -0.072 0.000 1.025 178 V CA -0.689 61.611 62.300 -0.001 0.000 0.859 178 V CB 1.410 33.248 31.823 0.025 0.000 0.988 178 V HN 0.783 nan 8.190 nan 0.000 0.431 179 D N 4.720 125.043 120.400 -0.129 0.000 2.686 179 D HA -0.193 4.448 4.640 0.002 0.000 0.235 179 D C 0.953 177.167 176.300 -0.143 0.000 1.160 179 D CA 0.716 54.622 54.000 -0.156 0.000 0.645 179 D CB -0.447 40.266 40.800 -0.144 0.000 1.039 179 D HN 0.804 nan 8.370 nan 0.000 0.423 180 R N -2.699 117.730 120.500 -0.118 0.000 3.936 180 R HA -0.249 4.092 4.340 0.002 0.000 0.366 180 R C 0.290 176.541 176.300 -0.081 0.000 1.158 180 R CA 1.144 57.180 56.100 -0.106 0.000 0.969 180 R CB -2.275 27.939 30.300 -0.143 0.000 1.504 180 R HN 0.585 nan 8.270 nan 0.000 0.538 181 Q N 0.754 120.510 119.800 -0.073 0.000 2.304 181 Q HA 0.378 4.719 4.340 0.002 0.000 0.270 181 Q C -0.778 175.174 176.000 -0.080 0.000 1.035 181 Q CA -0.512 55.252 55.803 -0.064 0.000 0.781 181 Q CB 1.685 30.389 28.738 -0.057 0.000 1.261 181 Q HN 0.195 nan 8.270 nan 0.000 0.444 182 E N 2.838 122.979 120.200 -0.099 0.000 2.413 182 E HA 0.114 4.465 4.350 0.002 0.000 0.263 182 E C -1.083 175.350 176.600 -0.277 0.000 1.015 182 E CA -0.321 55.969 56.400 -0.183 0.000 0.916 182 E CB 0.610 30.172 29.700 -0.231 0.000 0.947 182 E HN 0.555 nan 8.360 nan 0.000 0.440 183 L N 4.560 125.603 121.223 -0.299 0.000 2.289 183 L HA 0.224 4.565 4.340 0.002 0.000 0.285 183 L C -0.985 175.648 176.870 -0.395 0.000 1.049 183 L CA -0.355 54.287 54.840 -0.329 0.000 0.804 183 L CB 1.077 42.919 42.059 -0.361 0.000 1.195 183 L HN 0.550 nan 8.230 nan 0.000 0.428 184 H N 5.661 124.695 119.070 -0.060 0.000 2.788 184 H HA 0.283 4.840 4.556 0.002 0.000 0.254 184 H C 1.146 176.533 175.328 0.098 0.000 1.541 184 H CA -0.302 55.764 56.048 0.031 0.000 1.295 184 H CB 0.291 30.090 29.762 0.062 0.000 1.592 184 H HN 0.614 nan 8.280 nan 0.000 0.545 185 L N 0.616 121.915 121.223 0.126 0.000 2.077 185 L HA -0.379 3.962 4.340 0.002 0.000 0.231 185 L C 1.630 178.694 176.870 0.324 0.000 1.100 185 L CA 1.675 56.664 54.840 0.248 0.000 0.819 185 L CB -0.819 41.346 42.059 0.176 0.000 0.913 185 L HN 0.420 nan 8.230 nan 0.000 0.446 186 V N -0.739 119.298 119.914 0.205 0.000 2.251 186 V HA -0.183 3.938 4.120 0.002 0.000 0.237 186 V C 2.294 178.488 176.094 0.167 0.000 1.040 186 V CA 1.720 64.106 62.300 0.144 0.000 1.005 186 V CB -0.813 31.076 31.823 0.109 0.000 0.645 186 V HN 0.313 nan 8.190 nan 0.000 0.458 187 E N 1.291 121.593 120.200 0.170 0.000 2.113 187 E HA -0.273 4.078 4.350 0.002 0.000 0.210 187 E C 1.750 178.454 176.600 0.173 0.000 1.040 187 E CA 2.088 58.571 56.400 0.139 0.000 0.847 187 E CB -0.567 29.192 29.700 0.100 0.000 0.755 187 E HN 0.639 nan 8.360 nan 0.000 0.459 188 D N -0.048 120.525 120.400 0.288 0.000 2.347 188 D HA 0.119 4.760 4.640 0.002 0.000 0.213 188 D C 0.207 176.684 176.300 0.295 0.000 0.985 188 D CA 0.741 54.958 54.000 0.361 0.000 0.879 188 D CB -0.334 40.724 40.800 0.430 0.000 0.919 188 D HN 0.224 nan 8.370 nan 0.000 0.526 189 A N 0.379 123.282 122.820 0.138 0.000 2.555 189 A HA 0.026 4.347 4.320 0.002 0.000 0.233 189 A C 1.098 178.578 177.584 -0.173 0.000 1.060 189 A CA 0.205 52.042 52.037 -0.333 0.000 0.759 189 A CB 0.195 19.076 19.000 -0.199 0.000 0.995 189 A HN 0.265 nan 8.150 nan 0.000 0.506 190 L N 0.825 121.887 121.223 -0.268 0.000 2.590 190 L HA 0.038 4.379 4.340 0.002 0.000 0.227 190 L C 1.174 177.983 176.870 -0.102 0.000 1.099 190 L CA 0.612 55.368 54.840 -0.140 0.000 0.872 190 L CB -0.089 41.885 42.059 -0.142 0.000 1.088 190 L HN 0.950 nan 8.230 nan 0.000 0.479 191 N N -1.733 116.906 118.700 -0.102 0.000 2.205 191 N HA -0.042 4.699 4.740 0.002 0.000 0.201 191 N C 0.337 175.850 175.510 0.005 0.000 1.128 191 N CA -0.126 52.916 53.050 -0.014 0.000 0.867 191 N CB -0.259 38.263 38.487 0.059 0.000 0.996 191 N HN 0.117 nan 8.380 nan 0.000 0.503 192 N N 0.453 119.144 118.700 -0.016 0.000 2.756 192 N HA -0.101 4.641 4.740 0.002 0.000 0.248 192 N C -2.247 173.267 175.510 0.006 0.000 1.062 192 N CA -0.019 53.030 53.050 -0.002 0.000 0.696 192 N CB -0.232 38.259 38.487 0.006 0.000 0.946 192 N HN 0.324 nan 8.380 nan 0.000 0.548 193 P HA 0.143 nan 4.420 nan 0.000 0.276 193 P C -0.376 176.911 177.300 -0.022 0.000 1.244 193 P CA 0.053 63.156 63.100 0.005 0.000 0.801 193 P CB 0.663 32.369 31.700 0.009 0.000 1.006 194 T N 2.497 117.034 114.554 -0.029 0.000 2.834 194 T HA 0.210 4.561 4.350 0.002 0.000 0.298 194 T C 0.532 175.182 174.700 -0.084 0.000 0.966 194 T CA 0.070 62.145 62.100 -0.041 0.000 1.141 194 T CB -0.183 68.666 68.868 -0.033 0.000 0.905 194 T HN 0.164 nan 8.240 nan 0.000 0.535 195 I N 4.031 124.554 120.570 -0.078 0.000 2.428 195 I HA 0.463 4.634 4.170 0.002 0.000 0.296 195 I C 0.075 176.121 176.117 -0.118 0.000 0.985 195 I CA -0.846 60.371 61.300 -0.138 0.000 1.260 195 I CB 1.240 39.166 38.000 -0.123 0.000 1.389 195 I HN 0.539 nan 8.210 nan 0.000 0.484 196 L N 5.988 127.096 121.223 -0.191 0.000 2.596 196 L HA 0.323 4.665 4.340 0.002 0.000 0.265 196 L C -1.043 175.760 176.870 -0.112 0.000 0.962 196 L CA -0.547 54.244 54.840 -0.082 0.000 0.891 196 L CB 1.560 43.580 42.059 -0.065 0.000 1.248 196 L HN 0.617 nan 8.230 nan 0.000 0.410 197 H N 1.379 120.455 119.070 0.010 0.000 2.562 197 H HA 0.262 4.819 4.556 0.002 0.000 0.352 197 H C -0.135 175.233 175.328 0.068 0.000 1.125 197 H CA -0.012 56.064 56.048 0.046 0.000 1.379 197 H CB 0.981 30.776 29.762 0.054 0.000 1.464 197 H HN 0.477 nan 8.280 nan 0.000 0.563 198 c N 2.067 120.808 118.600 0.235 0.000 2.536 198 c HA 0.305 4.877 4.570 0.002 0.000 0.396 198 c C 0.599 174.824 174.090 0.225 0.000 1.279 198 c CA -0.446 56.009 56.329 0.209 0.000 2.148 198 c CB 0.065 42.730 42.510 0.258 0.000 2.584 198 c HN 0.763 nan 8.230 nan 0.000 0.579 199 S N 1.376 117.177 115.700 0.169 0.000 2.584 199 S HA 0.401 4.872 4.470 0.002 0.000 0.273 199 S C 0.920 175.627 174.600 0.178 0.000 1.311 199 S CA -0.132 58.154 58.200 0.142 0.000 1.034 199 S CB 1.401 64.657 63.200 0.094 0.000 0.939 199 S HN 0.913 nan 8.310 nan 0.000 0.513 200 A N 2.352 125.256 122.820 0.140 0.000 2.021 200 A HA 0.126 4.447 4.320 0.002 0.000 0.216 200 A C 0.822 178.477 177.584 0.118 0.000 1.163 200 A CA 0.669 52.791 52.037 0.141 0.000 0.676 200 A CB -0.086 18.957 19.000 0.072 0.000 0.818 200 A HN 0.780 nan 8.150 nan 0.000 0.453 201 K N 0.000 120.452 120.400 0.087 0.000 2.780 201 K HA 0.000 4.321 4.320 0.002 0.000 0.191 201 K CA 0.000 56.327 56.287 0.067 0.000 0.838 201 K CB 0.000 32.527 32.500 0.045 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543