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 2zqz_1_B DATA FIRST_RESID 17 DATA SEQUENCE DKDHQKVILV GDGAVGSSYA YAMVLQGIAQ EIGIVDIFKD KTKGDAIDLS DATA SEQUENCE NALPFTSXPK KIYSAEYSDA KDADLVVITA GAPQKPGETR LDLVNKNLKI DATA SEQUENCE LKSIVDPIVD SGFNGIFLVA ANPVDILTYA TWKLSGFPKN RVVGSGTSLD DATA SEQUENCE TARFRQSIAE MVNVDARSVH AYIMGEHGDT EFPVWSHANI GGVTIAEWVK DATA SEQUENCE AHPEIKEDKL VKMFEDVRDA AYEIIKLKGA TFYGIATALA RISKAILNDE DATA SEQUENCE NAVLPLSVYM DGQYGLNDIY IGTPAVINRN GIQNILEIPL TDHEEESMQK DATA SEQUENCE SASQLKKVLT DAFA 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.311 176.300 0.019 0.000 2.045 17 D CA 0.000 54.008 54.000 0.013 0.000 0.868 17 D CB 0.000 40.809 40.800 0.015 0.000 0.688 18 K N 1.322 121.739 120.400 0.027 0.000 2.616 18 K HA 0.260 4.573 4.320 -0.013 0.000 0.241 18 K C -1.357 175.285 176.600 0.071 0.000 0.961 18 K CA -0.643 55.669 56.287 0.042 0.000 0.942 18 K CB 1.678 34.195 32.500 0.028 0.000 1.153 18 K HN 0.167 nan 8.250 nan 0.000 0.452 19 D N 2.781 123.227 120.400 0.075 0.000 2.483 19 D HA 0.033 4.665 4.640 -0.013 0.000 0.220 19 D C -0.693 175.684 176.300 0.128 0.000 1.173 19 D CA 0.115 54.163 54.000 0.079 0.000 0.964 19 D CB 0.296 41.126 40.800 0.050 0.000 1.046 19 D HN 0.465 nan 8.370 nan 0.000 0.517 20 H N 1.110 120.196 119.070 0.027 0.000 3.078 20 H HA 0.175 4.726 4.556 -0.008 0.000 0.319 20 H C -0.799 174.555 175.328 0.042 0.000 0.995 20 H CA -0.515 55.552 56.048 0.032 0.000 1.417 20 H CB 0.731 30.512 29.762 0.032 0.000 1.598 20 H HN 0.030 nan 8.280 nan 0.000 0.515 21 Q N 3.804 123.529 119.800 -0.125 0.000 2.294 21 Q HA 0.220 4.552 4.340 -0.013 0.000 0.257 21 Q C -0.556 175.395 176.000 -0.081 0.000 0.955 21 Q CA -0.379 55.395 55.803 -0.048 0.000 0.936 21 Q CB 1.744 30.464 28.738 -0.031 0.000 1.188 21 Q HN 0.433 nan 8.270 nan 0.000 0.420 22 K N 2.288 122.718 120.400 0.050 0.000 2.244 22 K HA 0.535 4.848 4.320 -0.013 0.000 0.260 22 K C -1.444 175.206 176.600 0.084 0.000 0.951 22 K CA -0.595 55.745 56.287 0.090 0.000 0.826 22 K CB 1.333 33.949 32.500 0.193 0.000 1.108 22 K HN 0.371 nan 8.250 nan 0.000 0.433 23 V N 5.528 125.477 119.914 0.057 0.000 2.540 23 V HA 0.421 4.533 4.120 -0.013 0.000 0.302 23 V C -0.463 175.640 176.094 0.015 0.000 1.035 23 V CA -0.975 61.357 62.300 0.054 0.000 0.873 23 V CB 1.700 33.572 31.823 0.080 0.000 0.992 23 V HN 0.710 nan 8.190 nan 0.000 0.428 24 I N 5.444 126.002 120.570 -0.020 0.000 2.354 24 I HA 0.420 4.582 4.170 -0.013 0.000 0.292 24 I C -0.456 175.638 176.117 -0.039 0.000 0.989 24 I CA -0.476 60.785 61.300 -0.066 0.000 1.188 24 I CB 1.595 39.522 38.000 -0.121 0.000 1.342 24 I HN 0.455 nan 8.210 nan 0.000 0.457 25 L N 8.674 129.881 121.223 -0.026 0.000 2.305 25 L HA 0.522 4.854 4.340 -0.013 0.000 0.284 25 L C -0.837 176.025 176.870 -0.013 0.000 1.013 25 L CA -0.288 54.561 54.840 0.014 0.000 0.819 25 L CB 1.580 43.690 42.059 0.086 0.000 1.227 25 L HN 0.262 nan 8.230 nan 0.000 0.417 26 V N 5.290 125.206 119.914 0.005 0.000 2.328 26 V HA 0.841 4.953 4.120 -0.013 0.000 0.278 26 V C 0.470 176.578 176.094 0.025 0.000 1.021 26 V CA 0.095 62.413 62.300 0.030 0.000 0.838 26 V CB 0.516 32.397 31.823 0.096 0.000 0.999 26 V HN 1.081 nan 8.190 nan 0.000 0.447 27 G N 3.925 112.738 108.800 0.022 0.000 3.353 27 G HA2 -0.070 3.882 3.960 -0.013 0.000 0.682 27 G HA3 -0.070 3.882 3.960 -0.013 0.000 0.682 27 G C -0.676 174.229 174.900 0.009 0.000 1.192 27 G CA -0.482 44.632 45.100 0.024 0.000 1.111 27 G HN 0.768 nan 8.290 nan 0.000 0.493 28 D N 1.259 121.663 120.400 0.005 0.000 3.163 28 D HA 0.493 5.126 4.640 -0.013 0.000 0.284 28 D C 1.295 177.557 176.300 -0.063 0.000 1.368 28 D CA 0.896 54.884 54.000 -0.020 0.000 0.895 28 D CB -0.261 40.528 40.800 -0.018 0.000 1.061 28 D HN 0.694 nan 8.370 nan 0.000 0.496 29 G N -0.681 108.078 108.800 -0.067 0.000 2.510 29 G HA2 0.429 4.382 3.960 -0.013 0.000 0.280 29 G HA3 0.429 4.382 3.960 -0.013 0.000 0.280 29 G C 1.124 175.923 174.900 -0.167 0.000 1.386 29 G CA -0.016 45.013 45.100 -0.119 0.000 1.047 29 G HN 0.228 nan 8.290 nan 0.000 0.527 30 A N -1.493 121.175 122.820 -0.254 0.000 1.972 30 A HA 0.046 4.358 4.320 -0.013 0.000 0.219 30 A C 2.447 179.865 177.584 -0.278 0.000 1.169 30 A CA 1.874 53.625 52.037 -0.477 0.000 0.635 30 A CB -0.526 17.977 19.000 -0.829 0.000 0.810 30 A HN 0.415 nan 8.150 nan 0.000 0.446 31 V N -0.387 119.475 119.914 -0.088 0.000 2.283 31 V HA -0.118 3.995 4.120 -0.013 0.000 0.243 31 V C 2.838 178.970 176.094 0.063 0.000 1.039 31 V CA 1.919 64.237 62.300 0.031 0.000 1.016 31 V CB -1.361 30.475 31.823 0.021 0.000 0.650 31 V HN 0.576 nan 8.190 nan 0.000 0.449 32 G N -1.094 107.723 108.800 0.028 0.000 2.433 32 G HA2 -0.316 3.636 3.960 -0.013 0.000 0.216 32 G HA3 -0.316 3.636 3.960 -0.013 0.000 0.216 32 G C 1.945 176.916 174.900 0.117 0.000 1.186 32 G CA 1.320 46.472 45.100 0.087 0.000 0.779 32 G HN 0.458 nan 8.290 nan 0.000 0.543 33 S N 0.417 116.128 115.700 0.018 0.000 2.359 33 S HA -0.168 4.295 4.470 -0.013 0.000 0.223 33 S C 2.707 177.349 174.600 0.070 0.000 1.039 33 S CA 2.171 60.369 58.200 -0.004 0.000 1.042 33 S CB -0.491 62.645 63.200 -0.107 0.000 0.915 33 S HN 0.340 nan 8.310 nan 0.000 0.439 34 S N 0.054 115.807 115.700 0.089 0.000 2.382 34 S HA -0.087 4.376 4.470 -0.013 0.000 0.228 34 S C 1.549 176.315 174.600 0.277 0.000 1.027 34 S CA 1.318 59.662 58.200 0.240 0.000 0.991 34 S CB -0.686 62.694 63.200 0.301 0.000 0.823 34 S HN 0.736 nan 8.310 nan 0.000 0.469 35 Y N 2.856 123.225 120.300 0.115 0.000 2.097 35 Y HA -0.222 4.323 4.550 -0.008 0.000 0.282 35 Y C 2.435 178.385 175.900 0.082 0.000 1.152 35 Y CA 1.104 59.255 58.100 0.086 0.000 1.136 35 Y CB -1.112 37.376 38.460 0.048 0.000 0.975 35 Y HN 0.182 nan 8.280 nan 0.000 0.498 36 A N -0.150 122.618 122.820 -0.088 0.000 1.892 36 A HA -0.296 4.017 4.320 -0.013 0.000 0.218 36 A C 2.230 179.772 177.584 -0.070 0.000 1.188 36 A CA 1.957 53.882 52.037 -0.187 0.000 0.631 36 A CB -1.815 17.175 19.000 -0.017 0.000 0.822 36 A HN 0.718 nan 8.150 nan 0.000 0.447 37 Y N 0.701 120.958 120.300 -0.073 0.000 2.207 37 Y HA -0.113 4.440 4.550 0.005 0.000 0.287 37 Y C 2.623 178.499 175.900 -0.039 0.000 1.156 37 Y CA 0.878 58.961 58.100 -0.028 0.000 1.182 37 Y CB -0.670 37.810 38.460 0.033 0.000 0.979 37 Y HN 0.315 nan 8.280 nan 0.000 0.521 38 A N -0.383 122.383 122.820 -0.090 0.000 1.969 38 A HA -0.144 4.169 4.320 -0.013 0.000 0.218 38 A C 2.174 179.631 177.584 -0.212 0.000 1.169 38 A CA 1.660 53.595 52.037 -0.170 0.000 0.635 38 A CB -0.546 18.436 19.000 -0.029 0.000 0.810 38 A HN 0.424 nan 8.150 nan 0.000 0.445 39 M N -0.546 118.892 119.600 -0.270 0.000 2.175 39 M HA -0.066 4.407 4.480 -0.013 0.000 0.264 39 M C 2.199 178.397 176.300 -0.170 0.000 1.063 39 M CA 1.123 56.267 55.300 -0.260 0.000 1.119 39 M CB -1.229 31.134 32.600 -0.395 0.000 1.377 39 M HN 0.242 nan 8.290 nan 0.000 0.415 40 V N 0.973 120.798 119.914 -0.149 0.000 2.237 40 V HA -0.259 3.854 4.120 -0.013 0.000 0.245 40 V C 2.567 178.588 176.094 -0.122 0.000 1.046 40 V CA 1.552 63.797 62.300 -0.091 0.000 1.007 40 V CB -0.769 31.052 31.823 -0.003 0.000 0.638 40 V HN 0.398 nan 8.190 nan 0.000 0.445 41 L N -0.416 120.664 121.223 -0.239 0.000 2.127 41 L HA -0.246 4.086 4.340 -0.013 0.000 0.211 41 L C 2.394 179.181 176.870 -0.138 0.000 1.089 41 L CA 1.666 56.368 54.840 -0.229 0.000 0.757 41 L CB -0.559 41.264 42.059 -0.394 0.000 0.899 41 L HN 0.442 nan 8.230 nan 0.000 0.434 42 Q N -0.305 119.417 119.800 -0.130 0.000 2.319 42 Q HA 0.163 4.496 4.340 -0.013 0.000 0.202 42 Q C 0.910 176.873 176.000 -0.063 0.000 0.896 42 Q CA 0.391 56.144 55.803 -0.085 0.000 0.942 42 Q CB 0.697 29.389 28.738 -0.077 0.000 1.083 42 Q HN 0.525 nan 8.270 nan 0.000 0.510 43 G N 2.226 110.985 108.800 -0.067 0.000 2.351 43 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.297 43 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.297 43 G C -0.258 174.612 174.900 -0.051 0.000 1.054 43 G CA 0.008 45.078 45.100 -0.050 0.000 1.123 43 G HN 0.311 nan 8.290 nan 0.000 0.512 44 I N 0.528 121.058 120.570 -0.066 0.000 2.362 44 I HA 0.617 4.780 4.170 -0.013 0.000 0.289 44 I C 0.788 176.868 176.117 -0.063 0.000 0.994 44 I CA 0.019 61.286 61.300 -0.055 0.000 1.158 44 I CB 1.449 39.418 38.000 -0.051 0.000 1.315 44 I HN 1.450 nan 8.210 nan 0.000 0.451 45 A N 5.233 128.021 122.820 -0.054 0.000 2.441 45 A HA -0.158 4.155 4.320 -0.013 0.000 0.686 45 A C 0.054 177.570 177.584 -0.113 0.000 0.143 45 A CA -0.093 51.900 52.037 -0.073 0.000 0.029 45 A CB -0.592 18.378 19.000 -0.050 0.000 3.973 45 A HN 0.737 nan 8.150 nan 0.000 0.548 46 Q N 0.150 119.827 119.800 -0.205 0.000 2.247 46 Q HA 0.439 4.771 4.340 -0.013 0.000 0.211 46 Q C 0.304 176.192 176.000 -0.186 0.000 0.861 46 Q CA 1.153 56.808 55.803 -0.246 0.000 0.949 46 Q CB 1.016 29.500 28.738 -0.422 0.000 1.115 46 Q HN 0.733 nan 8.270 nan 0.000 0.507 47 E N 0.118 120.250 120.200 -0.114 0.000 2.354 47 E HA 0.427 4.769 4.350 -0.013 0.000 0.283 47 E C -1.478 175.143 176.600 0.036 0.000 0.938 47 E CA -0.383 56.046 56.400 0.048 0.000 0.777 47 E CB 1.338 31.160 29.700 0.204 0.000 1.222 47 E HN 0.054 nan 8.360 nan 0.000 0.423 48 I N 2.808 123.387 120.570 0.014 0.000 2.478 48 I HA 0.434 4.597 4.170 -0.013 0.000 0.287 48 I C 0.014 175.950 176.117 -0.302 0.000 1.042 48 I CA -0.761 60.489 61.300 -0.083 0.000 1.067 48 I CB 2.129 40.081 38.000 -0.080 0.000 1.233 48 I HN 0.569 nan 8.210 nan 0.000 0.431 49 G N 7.286 115.856 108.800 -0.384 0.000 2.370 49 G HA2 0.680 4.632 3.960 -0.013 0.000 0.317 49 G HA3 0.680 4.632 3.960 -0.013 0.000 0.317 49 G C -0.584 174.084 174.900 -0.387 0.000 1.162 49 G CA -0.401 44.235 45.100 -0.773 0.000 0.922 49 G HN 0.495 nan 8.290 nan 0.000 0.454 50 I N 2.756 123.110 120.570 -0.360 0.000 2.304 50 I HA 0.213 4.375 4.170 -0.013 0.000 0.291 50 I C -0.326 175.696 176.117 -0.158 0.000 1.018 50 I CA -0.684 60.508 61.300 -0.180 0.000 1.260 50 I CB 1.654 39.580 38.000 -0.122 0.000 1.390 50 I HN 0.009 nan 8.210 nan 0.000 0.475 51 V N 5.765 125.597 119.914 -0.136 0.000 2.417 51 V HA 0.521 4.634 4.120 -0.013 0.000 0.291 51 V C -0.290 175.734 176.094 -0.116 0.000 1.024 51 V CA -0.403 61.790 62.300 -0.180 0.000 0.861 51 V CB 1.772 33.423 31.823 -0.287 0.000 0.985 51 V HN 0.725 nan 8.190 nan 0.000 0.436 52 D N 2.630 122.969 120.400 -0.102 0.000 2.706 52 D HA 0.308 4.940 4.640 -0.013 0.000 0.225 52 D C 0.815 177.106 176.300 -0.014 0.000 1.241 52 D CA -0.560 53.435 54.000 -0.008 0.000 0.784 52 D CB 2.307 43.146 40.800 0.065 0.000 1.521 52 D HN 0.314 nan 8.370 nan 0.000 0.461 53 I N 1.076 121.643 120.570 -0.004 0.000 2.185 53 I HA -0.244 3.918 4.170 -0.013 0.000 0.246 53 I C 0.936 176.906 176.117 -0.245 0.000 1.088 53 I CA 1.205 62.409 61.300 -0.161 0.000 1.347 53 I CB -0.254 37.572 38.000 -0.289 0.000 1.041 53 I HN 0.252 nan 8.210 nan 0.000 0.415 54 F N 2.446 122.375 119.950 -0.034 0.000 2.515 54 F HA 0.157 4.677 4.527 -0.013 0.000 0.353 54 F C 1.444 177.221 175.800 -0.039 0.000 1.213 54 F CA -0.359 57.621 58.000 -0.033 0.000 1.194 54 F CB -0.088 38.893 39.000 -0.032 0.000 1.488 54 F HN -0.156 nan 8.300 nan 0.000 0.619 55 K N 0.825 121.259 120.400 0.056 0.000 2.103 55 K HA -0.188 4.125 4.320 -0.013 0.000 0.207 55 K C 1.310 177.936 176.600 0.043 0.000 1.048 55 K CA 1.318 57.621 56.287 0.026 0.000 0.930 55 K CB -0.113 32.383 32.500 -0.007 0.000 0.716 55 K HN 0.469 nan 8.250 nan 0.000 0.444 56 D N 0.746 121.185 120.400 0.065 0.000 2.097 56 D HA -0.101 4.532 4.640 -0.013 0.000 0.197 56 D C 1.868 178.190 176.300 0.037 0.000 0.984 56 D CA 1.111 55.140 54.000 0.048 0.000 0.826 56 D CB 0.006 40.837 40.800 0.052 0.000 0.973 56 D HN 0.011 nan 8.370 nan 0.000 0.460 57 K N -0.016 120.416 120.400 0.053 0.000 2.020 57 K HA -0.140 4.172 4.320 -0.013 0.000 0.212 57 K C 2.185 178.783 176.600 -0.004 0.000 1.050 57 K CA 1.922 58.212 56.287 0.004 0.000 0.929 57 K CB -1.024 31.463 32.500 -0.021 0.000 0.714 57 K HN 0.329 nan 8.250 nan 0.000 0.443 58 T N -0.747 113.814 114.554 0.011 0.000 2.699 58 T HA -0.252 4.090 4.350 -0.013 0.000 0.268 58 T C 1.960 176.655 174.700 -0.008 0.000 1.036 58 T CA 1.723 63.817 62.100 -0.010 0.000 1.147 58 T CB -0.245 68.612 68.868 -0.017 0.000 0.862 58 T HN 0.230 nan 8.240 nan 0.000 0.446 59 K N 1.164 121.567 120.400 0.006 0.000 2.057 59 K HA 0.024 4.336 4.320 -0.013 0.000 0.207 59 K C 2.636 179.240 176.600 0.007 0.000 1.049 59 K CA 1.400 57.695 56.287 0.014 0.000 0.931 59 K CB -0.842 31.670 32.500 0.019 0.000 0.714 59 K HN 0.482 nan 8.250 nan 0.000 0.440 60 G N 0.203 109.003 108.800 -0.001 0.000 2.448 60 G HA2 -0.228 3.725 3.960 -0.013 0.000 0.218 60 G HA3 -0.228 3.725 3.960 -0.013 0.000 0.218 60 G C 1.113 176.001 174.900 -0.020 0.000 1.135 60 G CA 0.834 45.928 45.100 -0.010 0.000 0.784 60 G HN 0.346 nan 8.290 nan 0.000 0.543 61 D N 0.550 120.935 120.400 -0.025 0.000 2.137 61 D HA 0.114 4.746 4.640 -0.013 0.000 0.202 61 D C 2.748 179.036 176.300 -0.020 0.000 0.970 61 D CA 1.038 55.017 54.000 -0.035 0.000 0.837 61 D CB -0.210 40.564 40.800 -0.044 0.000 0.981 61 D HN 0.187 nan 8.370 nan 0.000 0.475 62 A N 0.262 123.076 122.820 -0.010 0.000 1.940 62 A HA -0.134 4.178 4.320 -0.013 0.000 0.219 62 A C 2.351 179.946 177.584 0.019 0.000 1.176 62 A CA 1.033 53.073 52.037 0.005 0.000 0.631 62 A CB -0.712 18.299 19.000 0.019 0.000 0.814 62 A HN 0.327 nan 8.150 nan 0.000 0.446 63 I N -0.695 119.883 120.570 0.013 0.000 2.202 63 I HA -0.198 3.965 4.170 -0.013 0.000 0.242 63 I C 2.276 178.397 176.117 0.007 0.000 1.091 63 I CA 1.703 63.011 61.300 0.013 0.000 1.368 63 I CB -0.380 37.625 38.000 0.009 0.000 1.058 63 I HN 0.282 nan 8.210 nan 0.000 0.410 64 D N 1.066 121.462 120.400 -0.006 0.000 2.144 64 D HA -0.146 4.487 4.640 -0.013 0.000 0.199 64 D C 2.251 178.548 176.300 -0.004 0.000 0.984 64 D CA 1.313 55.303 54.000 -0.017 0.000 0.834 64 D CB -0.038 40.733 40.800 -0.048 0.000 0.955 64 D HN 0.213 nan 8.370 nan 0.000 0.465 65 L N -0.264 120.963 121.223 0.007 0.000 2.093 65 L HA -0.090 4.243 4.340 -0.013 0.000 0.208 65 L C 2.450 179.362 176.870 0.071 0.000 1.085 65 L CA 0.872 55.744 54.840 0.054 0.000 0.755 65 L CB -0.271 41.818 42.059 0.051 0.000 0.904 65 L HN -0.043 nan 8.230 nan 0.000 0.435 66 S N -0.483 115.244 115.700 0.044 0.000 2.453 66 S HA -0.092 4.371 4.470 -0.013 0.000 0.231 66 S C 1.592 176.209 174.600 0.028 0.000 1.005 66 S CA 0.725 58.948 58.200 0.038 0.000 0.949 66 S CB -0.404 62.816 63.200 0.033 0.000 0.774 66 S HN 0.466 nan 8.310 nan 0.000 0.510 67 N N 1.458 120.178 118.700 0.032 0.000 2.272 67 N HA -0.083 4.650 4.740 -0.013 0.000 0.185 67 N C 1.713 177.255 175.510 0.054 0.000 1.014 67 N CA 0.900 53.967 53.050 0.028 0.000 0.870 67 N CB -0.131 38.377 38.487 0.036 0.000 0.975 67 N HN 0.408 nan 8.380 nan 0.000 0.433 68 A N 0.873 123.760 122.820 0.110 0.000 2.067 68 A HA 0.047 4.359 4.320 -0.013 0.000 0.217 68 A C 2.066 179.729 177.584 0.133 0.000 1.156 68 A CA 0.281 52.443 52.037 0.208 0.000 0.683 68 A CB -0.294 18.883 19.000 0.294 0.000 0.808 68 A HN 0.150 nan 8.150 nan 0.000 0.455 69 L N 0.331 121.579 121.223 0.042 0.000 2.021 69 L HA -0.153 4.180 4.340 -0.013 0.000 0.215 69 L C -0.414 176.411 176.870 -0.076 0.000 1.074 69 L CA 1.749 56.588 54.840 -0.002 0.000 0.760 69 L CB -1.589 40.464 42.059 -0.010 0.000 0.889 69 L HN 0.292 nan 8.230 nan 0.000 0.433 70 P HA -0.180 nan 4.420 nan 0.000 0.234 70 P C 0.779 177.833 177.300 -0.411 0.000 1.162 70 P CA 1.419 64.309 63.100 -0.350 0.000 0.759 70 P CB -0.091 31.318 31.700 -0.486 0.000 0.813 71 F N -1.022 118.936 119.950 0.014 0.000 2.653 71 F HA 0.310 4.824 4.527 -0.021 0.000 0.304 71 F C 1.462 177.260 175.800 -0.003 0.000 1.092 71 F CA -0.028 57.977 58.000 0.008 0.000 1.279 71 F CB 0.065 39.075 39.000 0.016 0.000 1.044 71 F HN -0.109 nan 8.300 nan 0.000 0.564 72 T N -1.809 112.814 114.554 0.115 0.000 2.626 72 T HA 0.460 4.803 4.350 -0.013 0.000 0.299 72 T C -0.098 174.615 174.700 0.022 0.000 1.181 72 T CA -0.187 61.950 62.100 0.061 0.000 1.053 72 T CB 0.542 69.435 68.868 0.042 0.000 1.566 72 T HN -0.044 nan 8.240 nan 0.000 0.486 76 K N 0.071 120.480 120.400 0.015 0.000 2.548 76 K HA 0.536 4.849 4.320 -0.013 0.000 0.282 76 K C -1.220 175.418 176.600 0.063 0.000 1.006 76 K CA -0.918 55.383 56.287 0.023 0.000 0.892 76 K CB 3.032 35.536 32.500 0.008 0.000 1.499 76 K HN 0.474 nan 8.250 nan 0.000 0.433 77 K N 2.558 123.022 120.400 0.107 0.000 2.367 77 K HA 0.448 4.760 4.320 -0.013 0.000 0.263 77 K C -1.255 175.488 176.600 0.237 0.000 1.000 77 K CA -0.372 56.017 56.287 0.171 0.000 0.891 77 K CB 0.549 33.172 32.500 0.205 0.000 1.117 77 K HN 0.459 nan 8.250 nan 0.000 0.443 78 I N 6.108 126.804 120.570 0.210 0.000 2.418 78 I HA 0.399 4.561 4.170 -0.013 0.000 0.287 78 I C -1.044 175.202 176.117 0.215 0.000 1.008 78 I CA -1.095 60.288 61.300 0.138 0.000 1.104 78 I CB 1.059 39.087 38.000 0.048 0.000 1.264 78 I HN 0.615 nan 8.210 nan 0.000 0.438 79 Y N 2.662 122.968 120.300 0.010 0.000 2.638 79 Y HA 0.552 5.094 4.550 -0.014 0.000 0.335 79 Y C -0.439 175.459 175.900 -0.003 0.000 1.155 79 Y CA -1.641 56.462 58.100 0.004 0.000 1.046 79 Y CB 0.956 39.419 38.460 0.006 0.000 1.303 79 Y HN 0.383 nan 8.280 nan 0.000 0.460 80 S N 1.235 116.979 115.700 0.073 0.000 2.510 80 S HA 0.740 5.202 4.470 -0.013 0.000 0.279 80 S C -0.176 174.454 174.600 0.050 0.000 1.284 80 S CA 0.294 58.489 58.200 -0.009 0.000 1.059 80 S CB -0.550 62.666 63.200 0.026 0.000 0.901 80 S HN 1.133 nan 8.310 nan 0.000 0.491 81 A N 4.530 127.295 122.820 -0.092 0.000 2.389 81 A HA 0.915 5.228 4.320 -0.013 0.000 0.293 81 A C -0.641 176.895 177.584 -0.080 0.000 1.186 81 A CA -0.695 51.338 52.037 -0.007 0.000 0.828 81 A CB 0.896 19.820 19.000 -0.126 0.000 1.369 81 A HN 0.724 nan 8.150 nan 0.000 0.446 82 E N -1.431 118.737 120.200 -0.052 0.000 2.378 82 E HA 0.373 4.715 4.350 -0.013 0.000 0.265 82 E C -0.194 176.341 176.600 -0.109 0.000 0.932 82 E CA -0.561 55.747 56.400 -0.153 0.000 0.795 82 E CB 0.616 30.287 29.700 -0.048 0.000 1.296 82 E HN 0.541 nan 8.360 nan 0.000 0.438 83 Y N 0.654 120.965 120.300 0.019 0.000 2.256 83 Y HA -0.232 4.311 4.550 -0.013 0.000 0.288 83 Y C 2.377 178.296 175.900 0.032 0.000 1.155 83 Y CA 1.717 59.824 58.100 0.012 0.000 1.203 83 Y CB -0.661 37.808 38.460 0.016 0.000 0.980 83 Y HN 0.418 nan 8.280 nan 0.000 0.530 84 S N -0.949 114.862 115.700 0.186 0.000 2.423 84 S HA -0.151 4.311 4.470 -0.013 0.000 0.231 84 S C 1.397 176.073 174.600 0.127 0.000 1.014 84 S CA 1.184 59.470 58.200 0.143 0.000 0.965 84 S CB -0.332 62.935 63.200 0.112 0.000 0.785 84 S HN 0.388 nan 8.310 nan 0.000 0.495 85 D N 2.068 122.539 120.400 0.119 0.000 2.392 85 D HA 0.139 4.771 4.640 -0.013 0.000 0.228 85 D C 1.589 177.966 176.300 0.130 0.000 1.003 85 D CA 0.863 54.946 54.000 0.139 0.000 0.917 85 D CB -0.144 40.773 40.800 0.195 0.000 0.890 85 D HN 0.640 nan 8.370 nan 0.000 0.532 86 A N 0.549 123.433 122.820 0.107 0.000 2.251 86 A HA -0.050 4.263 4.320 -0.013 0.000 0.209 86 A C 2.012 179.732 177.584 0.227 0.000 1.187 86 A CA 0.141 52.220 52.037 0.071 0.000 0.823 86 A CB -0.173 18.773 19.000 -0.090 0.000 0.846 86 A HN 0.067 nan 8.150 nan 0.000 0.486 87 K N 1.304 121.825 120.400 0.202 0.000 2.032 87 K HA -0.237 4.076 4.320 -0.013 0.000 0.218 87 K C 0.446 177.172 176.600 0.210 0.000 1.054 87 K CA 2.063 58.471 56.287 0.202 0.000 0.941 87 K CB -0.179 32.401 32.500 0.133 0.000 0.720 87 K HN 0.603 nan 8.250 nan 0.000 0.449 88 D N -0.703 119.807 120.400 0.183 0.000 2.643 88 D HA 0.167 4.800 4.640 -0.013 0.000 0.244 88 D C -0.560 175.861 176.300 0.202 0.000 1.257 88 D CA -0.296 53.800 54.000 0.159 0.000 0.831 88 D CB 0.378 41.243 40.800 0.109 0.000 1.043 88 D HN 0.255 nan 8.370 nan 0.000 0.488 89 A N 0.321 123.322 122.820 0.301 0.000 2.340 89 A HA 0.328 4.640 4.320 -0.013 0.000 0.268 89 A C 0.397 178.192 177.584 0.352 0.000 1.100 89 A CA -0.428 51.781 52.037 0.286 0.000 0.803 89 A CB 0.731 19.842 19.000 0.185 0.000 1.043 89 A HN -0.014 nan 8.150 nan 0.000 0.488 90 D N -0.253 120.287 120.400 0.235 0.000 2.183 90 D HA 0.185 4.818 4.640 -0.013 0.000 0.205 90 D C -0.012 176.447 176.300 0.264 0.000 0.962 90 D CA 0.897 55.014 54.000 0.195 0.000 0.849 90 D CB 0.122 40.995 40.800 0.121 0.000 0.978 90 D HN 0.296 nan 8.370 nan 0.000 0.488 91 L N 0.015 121.372 121.223 0.223 0.000 2.409 91 L HA 0.512 4.844 4.340 -0.013 0.000 0.262 91 L C -1.692 175.154 176.870 -0.040 0.000 0.992 91 L CA -0.963 53.965 54.840 0.147 0.000 0.817 91 L CB 2.422 44.552 42.059 0.117 0.000 1.350 91 L HN -0.280 nan 8.230 nan 0.000 0.411 92 V N 4.232 124.053 119.914 -0.157 0.000 2.525 92 V HA 0.536 4.649 4.120 -0.013 0.000 0.299 92 V C -0.864 175.195 176.094 -0.059 0.000 1.034 92 V CA -0.704 61.433 62.300 -0.271 0.000 0.863 92 V CB 1.926 33.340 31.823 -0.682 0.000 0.999 92 V HN 0.454 nan 8.190 nan 0.000 0.423 93 V N 6.433 126.319 119.914 -0.047 0.000 2.334 93 V HA 0.492 4.605 4.120 -0.013 0.000 0.281 93 V C -0.088 175.973 176.094 -0.055 0.000 1.016 93 V CA -0.362 61.891 62.300 -0.078 0.000 0.832 93 V CB 1.562 33.261 31.823 -0.205 0.000 0.999 93 V HN 0.688 nan 8.190 nan 0.000 0.439 94 I N 5.024 125.575 120.570 -0.032 0.000 2.304 94 I HA 0.329 4.492 4.170 -0.013 0.000 0.291 94 I C 1.113 177.202 176.117 -0.048 0.000 1.018 94 I CA 0.026 61.315 61.300 -0.017 0.000 1.260 94 I CB 1.685 39.684 38.000 -0.002 0.000 1.390 94 I HN 0.789 nan 8.210 nan 0.000 0.475 95 T N 1.262 115.794 114.554 -0.038 0.000 3.016 95 T HA 0.356 4.699 4.350 -0.013 0.000 0.271 95 T C 0.450 175.138 174.700 -0.021 0.000 0.968 95 T CA -0.079 61.995 62.100 -0.044 0.000 0.891 95 T CB 0.543 69.377 68.868 -0.057 0.000 1.149 95 T HN 0.512 nan 8.240 nan 0.000 0.524 96 A N 1.295 124.114 122.820 -0.002 0.000 2.802 96 A HA 0.790 5.102 4.320 -0.013 0.000 0.344 96 A C 0.645 178.238 177.584 0.015 0.000 1.215 96 A CA -0.487 51.554 52.037 0.006 0.000 0.821 96 A CB -0.099 18.911 19.000 0.017 0.000 1.099 96 A HN 0.544 nan 8.150 nan 0.000 0.479 97 G N 0.869 109.672 108.800 0.006 0.000 2.503 97 G HA2 0.533 4.486 3.960 -0.013 0.000 0.257 97 G HA3 0.533 4.486 3.960 -0.013 0.000 0.257 97 G C 0.481 175.388 174.900 0.013 0.000 1.214 97 G CA 0.173 45.278 45.100 0.009 0.000 0.839 97 G HN 1.390 nan 8.290 nan 0.000 0.559 98 A N 3.484 126.313 122.820 0.014 0.000 2.522 98 A HA 0.469 4.782 4.320 -0.013 0.000 0.256 98 A C -1.327 176.263 177.584 0.011 0.000 1.086 98 A CA -0.853 51.194 52.037 0.016 0.000 0.763 98 A CB -0.087 18.921 19.000 0.013 0.000 1.024 98 A HN 0.586 nan 8.150 nan 0.000 0.502 99 P HA 0.026 nan 4.420 nan 0.000 0.272 99 P C -0.572 176.734 177.300 0.009 0.000 1.223 99 P CA -0.216 62.889 63.100 0.008 0.000 0.784 99 P CB 0.533 32.236 31.700 0.005 0.000 0.923 100 Q N 2.218 122.024 119.800 0.010 0.000 2.307 100 Q HA 0.067 4.399 4.340 -0.013 0.000 0.261 100 Q C 0.032 176.040 176.000 0.013 0.000 1.051 100 Q CA -0.425 55.386 55.803 0.012 0.000 0.911 100 Q CB 0.315 29.064 28.738 0.017 0.000 1.227 100 Q HN 0.179 nan 8.270 nan 0.000 0.418 101 K N 4.287 124.694 120.400 0.010 0.000 2.187 101 K HA 0.231 4.543 4.320 -0.013 0.000 0.247 101 K C -2.260 174.347 176.600 0.011 0.000 1.019 101 K CA -1.500 54.793 56.287 0.010 0.000 0.893 101 K CB -0.162 32.343 32.500 0.007 0.000 1.025 101 K HN 0.580 nan 8.250 nan 0.000 0.500 102 P HA 0.078 nan 4.420 nan 0.000 0.276 102 P C 0.405 177.708 177.300 0.007 0.000 1.235 102 P CA 0.156 63.262 63.100 0.011 0.000 0.772 102 P CB 0.634 32.340 31.700 0.010 0.000 0.871 103 G N 1.654 110.457 108.800 0.006 0.000 2.159 103 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.256 103 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.256 103 G C 0.062 174.963 174.900 0.001 0.000 0.977 103 G CA 0.118 45.219 45.100 0.002 0.000 0.652 103 G HN 0.695 nan 8.290 nan 0.000 0.531 104 E N 1.434 121.636 120.200 0.003 0.000 2.266 104 E HA 0.530 4.873 4.350 -0.013 0.000 0.277 104 E C 1.072 177.672 176.600 -0.000 0.000 1.018 104 E CA 0.086 56.486 56.400 0.000 0.000 0.840 104 E CB 0.622 30.323 29.700 0.001 0.000 1.082 104 E HN 0.360 nan 8.360 nan 0.000 0.395 105 T N 1.669 116.221 114.554 -0.004 0.000 2.868 105 T HA 0.165 4.507 4.350 -0.013 0.000 0.292 105 T C 1.233 175.930 174.700 -0.005 0.000 1.028 105 T CA -0.814 61.283 62.100 -0.005 0.000 1.059 105 T CB 1.515 70.378 68.868 -0.009 0.000 0.991 105 T HN 0.459 nan 8.240 nan 0.000 0.531 106 R N 0.127 120.624 120.500 -0.004 0.000 2.094 106 R HA -0.100 4.233 4.340 -0.013 0.000 0.239 106 R C 2.162 178.456 176.300 -0.011 0.000 1.137 106 R CA 1.556 57.654 56.100 -0.003 0.000 0.943 106 R CB -1.371 28.929 30.300 -0.001 0.000 0.850 106 R HN 0.734 nan 8.270 nan 0.000 0.433 107 L N 1.217 122.430 121.223 -0.017 0.000 2.127 107 L HA -0.173 4.159 4.340 -0.013 0.000 0.211 107 L C 1.640 178.487 176.870 -0.038 0.000 1.089 107 L CA 2.275 57.097 54.840 -0.030 0.000 0.757 107 L CB -0.699 41.342 42.059 -0.029 0.000 0.899 107 L HN 0.173 nan 8.230 nan 0.000 0.434 108 D N -1.716 118.667 120.400 -0.028 0.000 2.234 108 D HA -0.166 4.466 4.640 -0.013 0.000 0.205 108 D C 2.078 178.362 176.300 -0.026 0.000 0.962 108 D CA 0.690 54.673 54.000 -0.029 0.000 0.855 108 D CB 0.077 40.865 40.800 -0.020 0.000 0.951 108 D HN 0.333 nan 8.370 nan 0.000 0.500 109 L N -0.172 121.040 121.223 -0.019 0.000 2.056 109 L HA -0.043 4.289 4.340 -0.013 0.000 0.207 109 L C 1.978 178.836 176.870 -0.020 0.000 1.078 109 L CA 1.318 56.150 54.840 -0.013 0.000 0.749 109 L CB -0.506 41.552 42.059 -0.002 0.000 0.901 109 L HN -0.025 nan 8.230 nan 0.000 0.433 110 V N 0.654 120.551 119.914 -0.028 0.000 2.261 110 V HA -0.282 3.830 4.120 -0.013 0.000 0.246 110 V C 2.419 178.470 176.094 -0.073 0.000 1.047 110 V CA 2.054 64.329 62.300 -0.042 0.000 1.015 110 V CB -0.946 30.847 31.823 -0.050 0.000 0.642 110 V HN 0.540 nan 8.190 nan 0.000 0.446 111 N N 0.898 119.546 118.700 -0.086 0.000 2.166 111 N HA -0.187 4.545 4.740 -0.013 0.000 0.186 111 N C 1.847 177.314 175.510 -0.072 0.000 1.019 111 N CA 1.768 54.756 53.050 -0.103 0.000 0.856 111 N CB -0.332 38.099 38.487 -0.094 0.000 0.993 111 N HN 0.724 nan 8.380 nan 0.000 0.426 112 K N 0.247 120.619 120.400 -0.047 0.000 2.217 112 K HA 0.062 4.375 4.320 -0.013 0.000 0.202 112 K C 1.398 177.980 176.600 -0.029 0.000 1.051 112 K CA 0.883 57.150 56.287 -0.033 0.000 0.952 112 K CB 0.021 32.508 32.500 -0.021 0.000 0.736 112 K HN -0.004 nan 8.250 nan 0.000 0.453 113 N N 1.172 119.854 118.700 -0.029 0.000 2.250 113 N HA -0.007 4.725 4.740 -0.013 0.000 0.181 113 N C 1.883 177.376 175.510 -0.029 0.000 1.017 113 N CA 0.838 53.876 53.050 -0.021 0.000 0.866 113 N CB -0.034 38.446 38.487 -0.012 0.000 0.985 113 N HN 0.206 nan 8.380 nan 0.000 0.429 114 L N 1.520 122.714 121.223 -0.048 0.000 2.012 114 L HA -0.187 4.146 4.340 -0.013 0.000 0.210 114 L C 2.265 179.107 176.870 -0.046 0.000 1.073 114 L CA 1.358 56.167 54.840 -0.052 0.000 0.748 114 L CB -0.345 41.642 42.059 -0.121 0.000 0.891 114 L HN 0.113 nan 8.230 nan 0.000 0.431 115 K N 0.104 120.475 120.400 -0.049 0.000 2.103 115 K HA -0.162 4.150 4.320 -0.013 0.000 0.207 115 K C 2.017 178.595 176.600 -0.037 0.000 1.048 115 K CA 1.330 57.593 56.287 -0.041 0.000 0.930 115 K CB -0.186 32.292 32.500 -0.036 0.000 0.716 115 K HN 0.305 nan 8.250 nan 0.000 0.444 116 I N 0.576 121.128 120.570 -0.030 0.000 2.286 116 I HA -0.237 3.925 4.170 -0.013 0.000 0.245 116 I C 2.299 178.393 176.117 -0.039 0.000 1.104 116 I CA 0.547 61.833 61.300 -0.023 0.000 1.397 116 I CB -0.176 37.821 38.000 -0.006 0.000 1.072 116 I HN 0.085 nan 8.210 nan 0.000 0.417 117 L N 1.301 122.499 121.223 -0.041 0.000 2.017 117 L HA -0.230 4.103 4.340 -0.013 0.000 0.208 117 L C 2.485 179.299 176.870 -0.093 0.000 1.073 117 L CA 1.920 56.723 54.840 -0.061 0.000 0.745 117 L CB -0.697 41.334 42.059 -0.045 0.000 0.894 117 L HN 0.094 nan 8.230 nan 0.000 0.432 118 K N -0.831 119.526 120.400 -0.072 0.000 2.103 118 K HA -0.179 4.134 4.320 -0.013 0.000 0.207 118 K C 2.103 178.633 176.600 -0.117 0.000 1.048 118 K CA 1.555 57.794 56.287 -0.080 0.000 0.930 118 K CB -0.193 32.279 32.500 -0.047 0.000 0.716 118 K HN 0.580 nan 8.250 nan 0.000 0.444 119 S N -0.237 115.394 115.700 -0.115 0.000 2.507 119 S HA -0.066 4.397 4.470 -0.013 0.000 0.235 119 S C 1.690 176.092 174.600 -0.330 0.000 0.988 119 S CA 0.701 58.809 58.200 -0.155 0.000 0.944 119 S CB -0.230 62.919 63.200 -0.084 0.000 0.762 119 S HN 0.322 nan 8.310 nan 0.000 0.526 120 I N -0.020 120.361 120.570 -0.315 0.000 3.194 120 I HA 0.064 4.226 4.170 -0.013 0.000 0.271 120 I C 2.246 178.140 176.117 -0.372 0.000 1.150 120 I CA 0.286 61.291 61.300 -0.492 0.000 1.440 120 I CB -0.105 37.799 38.000 -0.159 0.000 1.276 120 I HN 0.123 nan 8.210 nan 0.000 0.457 121 V N 1.162 120.944 119.914 -0.220 0.000 2.295 121 V HA -0.287 3.826 4.120 -0.013 0.000 0.246 121 V C 2.045 178.085 176.094 -0.091 0.000 1.049 121 V CA 2.051 64.252 62.300 -0.165 0.000 1.024 121 V CB -0.656 31.008 31.823 -0.265 0.000 0.648 121 V HN 0.375 nan 8.190 nan 0.000 0.447 122 D N -0.025 120.308 120.400 -0.112 0.000 2.092 122 D HA -0.118 4.515 4.640 -0.013 0.000 0.193 122 D C -0.236 176.043 176.300 -0.035 0.000 0.994 122 D CA 2.002 55.969 54.000 -0.055 0.000 0.828 122 D CB -1.705 39.059 40.800 -0.061 0.000 0.963 122 D HN 0.409 nan 8.370 nan 0.000 0.450 123 P HA 0.001 nan 4.420 nan 0.000 0.225 123 P C 1.804 179.123 177.300 0.030 0.000 1.156 123 P CA 0.688 63.750 63.100 -0.062 0.000 0.787 123 P CB 0.163 31.768 31.700 -0.157 0.000 0.802 124 I N -0.719 119.862 120.570 0.020 0.000 2.333 124 I HA -0.132 4.031 4.170 -0.013 0.000 0.246 124 I C 2.437 178.713 176.117 0.266 0.000 1.106 124 I CA 0.867 62.246 61.300 0.131 0.000 1.411 124 I CB -0.425 37.625 38.000 0.084 0.000 1.082 124 I HN -0.216 nan 8.210 nan 0.000 0.420 125 V N 0.884 120.970 119.914 0.287 0.000 2.407 125 V HA -0.282 3.831 4.120 -0.013 0.000 0.248 125 V C 1.758 178.003 176.094 0.252 0.000 1.055 125 V CA 1.852 64.376 62.300 0.374 0.000 1.049 125 V CB -0.631 31.381 31.823 0.315 0.000 0.662 125 V HN 0.397 nan 8.190 nan 0.000 0.455 126 D N -0.050 120.449 120.400 0.165 0.000 2.312 126 D HA -0.077 4.555 4.640 -0.013 0.000 0.211 126 D C 2.328 178.704 176.300 0.126 0.000 0.964 126 D CA 1.349 55.421 54.000 0.119 0.000 0.877 126 D CB -0.121 40.727 40.800 0.079 0.000 0.924 126 D HN 0.610 nan 8.370 nan 0.000 0.515 127 S N -0.951 114.846 115.700 0.162 0.000 2.453 127 S HA 0.110 4.573 4.470 -0.013 0.000 0.231 127 S C 1.825 176.518 174.600 0.155 0.000 1.005 127 S CA 1.130 59.424 58.200 0.156 0.000 0.949 127 S CB 0.256 63.565 63.200 0.182 0.000 0.774 127 S HN 0.305 nan 8.310 nan 0.000 0.510 128 G N 0.384 109.291 108.800 0.178 0.000 2.284 128 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.201 128 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.201 128 G C -0.018 174.974 174.900 0.153 0.000 0.998 128 G CA -0.255 44.925 45.100 0.133 0.000 0.651 128 G HN 0.665 nan 8.290 nan 0.000 0.489 129 F N 3.443 123.456 119.950 0.105 0.000 2.568 129 F HA 0.283 4.801 4.527 -0.014 0.000 0.394 129 F C 0.744 176.646 175.800 0.170 0.000 1.032 129 F CA 0.668 58.733 58.000 0.108 0.000 1.242 129 F CB 0.551 39.602 39.000 0.085 0.000 0.966 129 F HN 0.372 nan 8.300 nan 0.000 0.560 130 N N 4.488 122.663 118.700 -0.873 0.000 2.651 130 N HA 0.244 4.977 4.740 -0.013 0.000 0.277 130 N C -0.185 174.857 175.510 -0.780 0.000 1.787 130 N CA 0.031 52.596 53.050 -0.807 0.000 0.818 130 N CB 0.161 38.367 38.487 -0.468 0.000 1.316 130 N HN 0.715 nan 8.380 nan 0.000 0.503 131 G N 0.538 108.556 108.800 -1.303 0.000 3.310 131 G HA2 0.600 4.553 3.960 -0.013 0.000 0.176 131 G HA3 0.600 4.553 3.960 -0.013 0.000 0.176 131 G C -0.533 174.336 174.900 -0.051 0.000 1.307 131 G CA -0.519 44.331 45.100 -0.416 0.000 0.935 131 G HN 0.197 nan 8.290 nan 0.000 0.628 132 I N 0.228 120.922 120.570 0.206 0.000 2.509 132 I HA 0.367 4.530 4.170 -0.013 0.000 0.293 132 I C -1.328 174.913 176.117 0.208 0.000 1.020 132 I CA -0.483 60.957 61.300 0.234 0.000 1.088 132 I CB 2.432 40.541 38.000 0.181 0.000 1.267 132 I HN 0.092 nan 8.210 nan 0.000 0.430 133 F N 6.224 126.329 119.950 0.257 0.000 2.411 133 F HA 0.383 4.903 4.527 -0.012 0.000 0.355 133 F C -0.160 175.670 175.800 0.051 0.000 1.117 133 F CA -0.509 57.553 58.000 0.104 0.000 1.139 133 F CB 1.274 40.275 39.000 0.001 0.000 1.120 133 F HN 0.183 nan 8.300 nan 0.000 0.493 134 L N 6.038 127.371 121.223 0.184 0.000 2.316 134 L HA 0.612 4.945 4.340 -0.013 0.000 0.280 134 L C -1.165 175.717 176.870 0.020 0.000 1.006 134 L CA -0.642 54.243 54.840 0.075 0.000 0.836 134 L CB 1.071 43.141 42.059 0.019 0.000 1.221 134 L HN 0.283 nan 8.230 nan 0.000 0.418 135 V N 5.250 125.164 119.914 -0.000 0.000 2.394 135 V HA 0.693 4.806 4.120 -0.013 0.000 0.282 135 V C 0.842 176.898 176.094 -0.064 0.000 1.031 135 V CA 0.271 62.548 62.300 -0.039 0.000 0.881 135 V CB 0.890 32.676 31.823 -0.062 0.000 0.982 135 V HN 0.918 nan 8.190 nan 0.000 0.451 136 A N 3.482 126.256 122.820 -0.077 0.000 2.390 136 A HA 0.702 5.015 4.320 -0.013 0.000 0.225 136 A C 1.228 178.772 177.584 -0.067 0.000 1.232 136 A CA 0.542 52.525 52.037 -0.090 0.000 0.964 136 A CB 0.104 19.034 19.000 -0.117 0.000 1.064 136 A HN 1.043 nan 8.150 nan 0.000 0.525 137 A N 0.675 123.467 122.820 -0.047 0.000 2.520 137 A HA 0.348 4.660 4.320 -0.013 0.000 0.235 137 A C 0.018 177.596 177.584 -0.011 0.000 1.065 137 A CA 0.175 52.197 52.037 -0.026 0.000 0.764 137 A CB -0.317 18.672 19.000 -0.018 0.000 1.002 137 A HN 0.631 nan 8.150 nan 0.000 0.502 138 N N 1.890 120.593 118.700 0.005 0.000 2.443 138 N HA 0.450 5.183 4.740 -0.013 0.000 0.295 138 N C -2.723 172.804 175.510 0.028 0.000 1.076 138 N CA -1.402 51.667 53.050 0.032 0.000 0.919 138 N CB 1.383 39.897 38.487 0.045 0.000 1.176 138 N HN 0.503 nan 8.380 nan 0.000 0.487 139 P HA -0.018 nan 4.420 nan 0.000 0.276 139 P C 0.756 178.091 177.300 0.058 0.000 1.264 139 P CA -0.040 63.098 63.100 0.063 0.000 0.769 139 P CB 1.508 33.239 31.700 0.052 0.000 0.840 140 V N 4.023 123.978 119.914 0.067 0.000 2.255 140 V HA -0.248 3.864 4.120 -0.013 0.000 0.247 140 V C 1.786 177.896 176.094 0.027 0.000 1.051 140 V CA 2.234 64.548 62.300 0.023 0.000 1.018 140 V CB -0.697 31.113 31.823 -0.022 0.000 0.641 140 V HN 0.470 nan 8.190 nan 0.000 0.445 141 D N -0.236 120.203 120.400 0.065 0.000 2.104 141 D HA -0.177 4.456 4.640 -0.013 0.000 0.194 141 D C 2.100 178.454 176.300 0.089 0.000 0.994 141 D CA 2.126 56.174 54.000 0.079 0.000 0.830 141 D CB -0.159 40.701 40.800 0.100 0.000 0.959 141 D HN 0.512 nan 8.370 nan 0.000 0.452 142 I N 0.867 121.489 120.570 0.087 0.000 2.179 142 I HA -0.234 3.928 4.170 -0.013 0.000 0.242 142 I C 2.455 178.661 176.117 0.147 0.000 1.088 142 I CA 0.768 62.137 61.300 0.115 0.000 1.357 142 I CB -0.134 37.915 38.000 0.082 0.000 1.051 142 I HN -0.043 nan 8.210 nan 0.000 0.409 143 L N -0.126 121.144 121.223 0.078 0.000 2.291 143 L HA -0.137 4.195 4.340 -0.013 0.000 0.214 143 L C 2.462 179.324 176.870 -0.013 0.000 1.120 143 L CA 0.914 55.785 54.840 0.052 0.000 0.799 143 L CB -0.789 41.277 42.059 0.012 0.000 0.925 143 L HN 0.287 nan 8.230 nan 0.000 0.446 144 T N -1.087 113.422 114.554 -0.076 0.000 2.668 144 T HA -0.248 4.094 4.350 -0.013 0.000 0.262 144 T C 1.716 176.201 174.700 -0.359 0.000 1.045 144 T CA 1.393 63.318 62.100 -0.291 0.000 1.152 144 T CB -0.419 68.183 68.868 -0.442 0.000 0.864 144 T HN 0.279 nan 8.240 nan 0.000 0.419 145 Y N 2.247 122.354 120.300 -0.321 0.000 2.193 145 Y HA -0.144 4.398 4.550 -0.013 0.000 0.285 145 Y C 2.483 178.483 175.900 0.166 0.000 1.166 145 Y CA 0.972 59.114 58.100 0.069 0.000 1.181 145 Y CB -0.750 37.861 38.460 0.251 0.000 0.976 145 Y HN 0.189 nan 8.280 nan 0.000 0.520 146 A N -1.128 121.925 122.820 0.389 0.000 1.930 146 A HA -0.159 4.153 4.320 -0.013 0.000 0.217 146 A C 2.272 179.904 177.584 0.081 0.000 1.175 146 A CA 2.112 54.373 52.037 0.375 0.000 0.627 146 A CB -1.269 17.979 19.000 0.413 0.000 0.815 146 A HN 0.485 nan 8.150 nan 0.000 0.443 147 T N -1.624 112.898 114.554 -0.055 0.000 2.777 147 T HA -0.178 4.165 4.350 -0.013 0.000 0.266 147 T C 1.462 176.003 174.700 -0.264 0.000 1.040 147 T CA 1.535 63.476 62.100 -0.264 0.000 1.141 147 T CB -0.316 68.330 68.868 -0.369 0.000 0.868 147 T HN 0.770 nan 8.240 nan 0.000 0.444 148 W N 2.227 123.341 121.300 -0.309 0.000 2.358 148 W HA -0.063 4.589 4.660 -0.013 0.000 0.303 148 W C 2.257 178.666 176.519 -0.184 0.000 1.208 148 W CA 1.109 58.342 57.345 -0.187 0.000 1.274 148 W CB -0.203 29.232 29.460 -0.042 0.000 1.138 148 W HN 0.101 nan 8.180 nan 0.000 0.515 149 K N -0.162 120.030 120.400 -0.346 0.000 2.103 149 K HA -0.112 4.200 4.320 -0.013 0.000 0.204 149 K C 2.047 178.446 176.600 -0.335 0.000 1.052 149 K CA 1.584 57.544 56.287 -0.545 0.000 0.945 149 K CB -0.371 31.871 32.500 -0.430 0.000 0.722 149 K HN 0.256 nan 8.250 nan 0.000 0.443 150 L N 0.312 121.412 121.223 -0.205 0.000 2.270 150 L HA -0.065 4.267 4.340 -0.013 0.000 0.210 150 L C 2.372 179.136 176.870 -0.176 0.000 1.104 150 L CA 0.948 55.700 54.840 -0.147 0.000 0.804 150 L CB -0.134 41.858 42.059 -0.111 0.000 0.937 150 L HN 0.246 nan 8.230 nan 0.000 0.450 151 S N -0.968 114.577 115.700 -0.258 0.000 2.421 151 S HA 0.109 4.572 4.470 -0.013 0.000 0.224 151 S C 1.775 176.437 174.600 0.103 0.000 1.035 151 S CA 0.593 58.692 58.200 -0.170 0.000 0.953 151 S CB 0.264 63.126 63.200 -0.563 0.000 0.810 151 S HN 0.445 nan 8.310 nan 0.000 0.497 152 G N 0.557 109.295 108.800 -0.102 0.000 2.205 152 G HA2 -0.245 3.708 3.960 -0.013 0.000 0.261 152 G HA3 -0.245 3.708 3.960 -0.013 0.000 0.261 152 G C -0.004 174.956 174.900 0.100 0.000 0.980 152 G CA 0.193 45.219 45.100 -0.123 0.000 0.632 152 G HN 0.443 nan 8.290 nan 0.000 0.533 153 F N 1.803 121.744 119.950 -0.015 0.000 2.586 153 F HA 0.405 4.924 4.527 -0.014 0.000 0.344 153 F C -0.975 174.957 175.800 0.219 0.000 1.188 153 F CA -1.645 56.435 58.000 0.133 0.000 1.359 153 F CB -0.324 38.853 39.000 0.294 0.000 1.129 153 F HN -0.089 nan 8.300 nan 0.000 0.609 154 P HA 0.023 nan 4.420 nan 0.000 0.269 154 P C 0.296 177.851 177.300 0.425 0.000 1.217 154 P CA 0.084 63.367 63.100 0.305 0.000 0.783 154 P CB 0.522 32.307 31.700 0.142 0.000 0.898 155 K N 1.517 122.056 120.400 0.231 0.000 2.147 155 K HA -0.152 4.160 4.320 -0.013 0.000 0.205 155 K C 1.382 178.036 176.600 0.089 0.000 1.049 155 K CA 1.486 57.732 56.287 -0.069 0.000 0.936 155 K CB -0.395 31.808 32.500 -0.495 0.000 0.722 155 K HN 0.529 nan 8.250 nan 0.000 0.446 156 N N 0.757 119.518 118.700 0.102 0.000 2.398 156 N HA -0.087 4.646 4.740 -0.013 0.000 0.188 156 N C 0.836 176.453 175.510 0.178 0.000 1.122 156 N CA 0.445 53.565 53.050 0.117 0.000 0.866 156 N CB 0.243 38.767 38.487 0.062 0.000 0.970 156 N HN 0.082 nan 8.380 nan 0.000 0.462 157 R N 0.149 120.803 120.500 0.256 0.000 2.468 157 R HA 0.293 4.625 4.340 -0.013 0.000 0.280 157 R C -0.687 175.861 176.300 0.413 0.000 0.963 157 R CA -0.052 56.233 56.100 0.307 0.000 1.083 157 R CB 0.954 31.448 30.300 0.323 0.000 1.200 157 R HN 0.005 nan 8.270 nan 0.000 0.541 158 V N 1.656 121.800 119.914 0.383 0.000 2.419 158 V HA 0.300 4.413 4.120 -0.013 0.000 0.287 158 V C -0.451 175.783 176.094 0.233 0.000 1.017 158 V CA -0.682 61.820 62.300 0.336 0.000 0.844 158 V CB 2.097 34.124 31.823 0.339 0.000 1.011 158 V HN -0.188 nan 8.190 nan 0.000 0.429 159 V N 3.357 123.374 119.914 0.171 0.000 2.680 159 V HA 0.883 4.996 4.120 -0.013 0.000 0.309 159 V C 0.597 176.715 176.094 0.041 0.000 1.052 159 V CA -0.428 61.949 62.300 0.128 0.000 0.908 159 V CB 2.118 34.020 31.823 0.132 0.000 1.001 159 V HN 0.849 nan 8.190 nan 0.000 0.431 160 G N 0.897 109.712 108.800 0.026 0.000 2.420 160 G HA2 0.485 4.437 3.960 -0.013 0.000 0.331 160 G HA3 0.485 4.437 3.960 -0.013 0.000 0.331 160 G C 0.773 175.674 174.900 0.001 0.000 1.168 160 G CA 0.202 45.292 45.100 -0.015 0.000 0.936 160 G HN 0.855 nan 8.290 nan 0.000 0.479 161 S N 0.901 116.580 115.700 -0.035 0.000 2.442 161 S HA 0.100 4.563 4.470 -0.013 0.000 0.236 161 S C 2.117 176.689 174.600 -0.047 0.000 1.007 161 S CA 0.965 59.138 58.200 -0.046 0.000 0.965 161 S CB -0.746 62.401 63.200 -0.089 0.000 0.773 161 S HN 2.109 nan 8.310 nan 0.000 0.504 162 G N 2.130 110.902 108.800 -0.046 0.000 2.684 162 G HA2 -0.425 3.527 3.960 -0.013 0.000 0.332 162 G HA3 -0.425 3.527 3.960 -0.013 0.000 0.332 162 G C 0.712 175.587 174.900 -0.042 0.000 1.306 162 G CA 1.690 46.781 45.100 -0.015 0.000 1.002 162 G HN 1.275 nan 8.290 nan 0.000 0.545 163 T N -1.494 113.070 114.554 0.016 0.000 3.273 163 T HA 0.497 4.839 4.350 -0.013 0.000 0.254 163 T C 2.039 176.765 174.700 0.043 0.000 1.002 163 T CA 1.109 63.235 62.100 0.043 0.000 0.913 163 T CB 0.099 68.989 68.868 0.036 0.000 1.056 163 T HN 1.357 nan 8.240 nan 0.000 0.576 164 S N 1.491 117.201 115.700 0.018 0.000 2.355 164 S HA -0.085 4.377 4.470 -0.013 0.000 0.222 164 S C 1.800 176.418 174.600 0.031 0.000 1.031 164 S CA 0.611 58.834 58.200 0.038 0.000 0.993 164 S CB -0.643 62.572 63.200 0.026 0.000 0.859 164 S HN 0.388 nan 8.310 nan 0.000 0.453 165 L N 2.510 123.734 121.223 0.000 0.000 2.072 165 L HA 0.025 4.357 4.340 -0.013 0.000 0.205 165 L C 1.754 178.649 176.870 0.042 0.000 1.079 165 L CA 1.891 56.737 54.840 0.010 0.000 0.752 165 L CB -1.046 41.000 42.059 -0.021 0.000 0.906 165 L HN 0.146 nan 8.230 nan 0.000 0.436 166 D N -0.839 119.599 120.400 0.064 0.000 2.123 166 D HA -0.188 4.444 4.640 -0.013 0.000 0.196 166 D C 1.935 178.300 176.300 0.108 0.000 0.992 166 D CA 2.016 56.071 54.000 0.092 0.000 0.833 166 D CB -0.178 40.695 40.800 0.122 0.000 0.954 166 D HN 0.382 nan 8.370 nan 0.000 0.455 167 T N 0.990 115.610 114.554 0.110 0.000 2.746 167 T HA -0.105 4.237 4.350 -0.013 0.000 0.267 167 T C 2.059 176.815 174.700 0.094 0.000 1.039 167 T CA 1.480 63.666 62.100 0.142 0.000 1.142 167 T CB -0.238 68.714 68.868 0.139 0.000 0.866 167 T HN 0.203 nan 8.240 nan 0.000 0.444 168 A N 1.973 124.825 122.820 0.052 0.000 1.877 168 A HA -0.130 4.183 4.320 -0.013 0.000 0.216 168 A C 2.373 179.972 177.584 0.025 0.000 1.186 168 A CA 1.349 53.394 52.037 0.014 0.000 0.620 168 A CB -0.490 18.517 19.000 0.012 0.000 0.822 168 A HN 0.405 nan 8.150 nan 0.000 0.443 169 R N -1.943 118.592 120.500 0.057 0.000 2.096 169 R HA -0.125 4.207 4.340 -0.013 0.000 0.235 169 R C 1.964 178.342 176.300 0.130 0.000 1.127 169 R CA 1.483 57.622 56.100 0.065 0.000 0.968 169 R CB -0.513 29.820 30.300 0.056 0.000 0.861 169 R HN 0.578 nan 8.270 nan 0.000 0.440 170 F N 2.010 121.933 119.950 -0.045 0.000 2.186 170 F HA -0.070 4.450 4.527 -0.012 0.000 0.299 170 F C 2.062 177.807 175.800 -0.092 0.000 1.090 170 F CA 1.241 59.203 58.000 -0.063 0.000 1.307 170 F CB -0.146 38.802 39.000 -0.087 0.000 1.019 170 F HN -0.180 nan 8.300 nan 0.000 0.489 171 R N -0.484 119.938 120.500 -0.130 0.000 2.073 171 R HA -0.155 4.177 4.340 -0.013 0.000 0.229 171 R C 2.148 178.332 176.300 -0.193 0.000 1.120 171 R CA 1.304 57.238 56.100 -0.278 0.000 0.967 171 R CB -0.596 29.555 30.300 -0.248 0.000 0.862 171 R HN 0.243 nan 8.270 nan 0.000 0.436 172 Q N 0.797 120.536 119.800 -0.101 0.000 2.124 172 Q HA -0.111 4.221 4.340 -0.013 0.000 0.202 172 Q C 2.065 178.026 176.000 -0.065 0.000 0.977 172 Q CA 1.881 57.636 55.803 -0.079 0.000 0.850 172 Q CB -0.245 28.467 28.738 -0.042 0.000 0.901 172 Q HN 0.156 nan 8.270 nan 0.000 0.429 173 S N -0.755 114.929 115.700 -0.027 0.000 2.348 173 S HA -0.077 4.386 4.470 -0.013 0.000 0.221 173 S C 1.848 176.427 174.600 -0.035 0.000 1.033 173 S CA 1.275 59.481 58.200 0.011 0.000 1.010 173 S CB -0.342 62.924 63.200 0.110 0.000 0.891 173 S HN 0.515 nan 8.310 nan 0.000 0.442 174 I N 1.646 122.148 120.570 -0.112 0.000 2.361 174 I HA -0.156 4.007 4.170 -0.013 0.000 0.251 174 I C 2.750 178.740 176.117 -0.212 0.000 1.133 174 I CA 1.035 62.226 61.300 -0.180 0.000 1.413 174 I CB -0.527 37.268 38.000 -0.341 0.000 1.073 174 I HN 0.391 nan 8.210 nan 0.000 0.424 175 A N 0.683 123.383 122.820 -0.200 0.000 1.898 175 A HA -0.200 4.113 4.320 -0.013 0.000 0.216 175 A C 2.200 179.706 177.584 -0.131 0.000 1.181 175 A CA 1.510 53.435 52.037 -0.187 0.000 0.620 175 A CB -0.494 18.408 19.000 -0.164 0.000 0.819 175 A HN 0.432 nan 8.150 nan 0.000 0.442 176 E N -0.787 119.358 120.200 -0.091 0.000 2.077 176 E HA -0.207 4.135 4.350 -0.013 0.000 0.193 176 E C 2.060 178.627 176.600 -0.054 0.000 0.989 176 E CA 1.332 57.696 56.400 -0.059 0.000 0.800 176 E CB -0.303 29.376 29.700 -0.035 0.000 0.746 176 E HN 0.727 nan 8.360 nan 0.000 0.452 177 M N 0.750 120.314 119.600 -0.060 0.000 2.117 177 M HA -0.135 4.338 4.480 -0.013 0.000 0.262 177 M C 1.702 177.960 176.300 -0.069 0.000 1.065 177 M CA 1.440 56.712 55.300 -0.048 0.000 1.114 177 M CB 0.237 32.814 32.600 -0.038 0.000 1.361 177 M HN -0.021 nan 8.290 nan 0.000 0.408 178 V N 0.783 120.614 119.914 -0.139 0.000 3.647 178 V HA 0.011 4.124 4.120 -0.013 0.000 0.279 178 V C 0.482 176.525 176.094 -0.084 0.000 1.314 178 V CA 0.470 62.678 62.300 -0.152 0.000 1.125 178 V CB -1.052 30.515 31.823 -0.427 0.000 0.907 178 V HN 0.772 nan 8.190 nan 0.000 0.434 179 N N 0.688 119.342 118.700 -0.076 0.000 2.725 179 N HA -0.177 4.556 4.740 -0.013 0.000 0.251 179 N C -0.785 174.695 175.510 -0.050 0.000 1.031 179 N CA 0.690 53.711 53.050 -0.048 0.000 0.720 179 N CB -0.950 37.528 38.487 -0.015 0.000 0.930 179 N HN 0.288 nan 8.380 nan 0.000 0.543 180 V N 0.180 120.039 119.914 -0.092 0.000 2.914 180 V HA 0.317 4.429 4.120 -0.013 0.000 0.314 180 V C 0.223 176.256 176.094 -0.102 0.000 1.084 180 V CA -1.065 61.183 62.300 -0.087 0.000 0.963 180 V CB 1.805 33.553 31.823 -0.126 0.000 1.025 180 V HN 0.308 nan 8.190 nan 0.000 0.432 181 D N 2.375 122.727 120.400 -0.079 0.000 2.531 181 D HA 0.070 4.703 4.640 -0.013 0.000 0.239 181 D C 1.147 177.370 176.300 -0.127 0.000 1.144 181 D CA 0.699 54.649 54.000 -0.083 0.000 0.869 181 D CB 1.738 42.503 40.800 -0.058 0.000 1.160 181 D HN 0.709 nan 8.370 nan 0.000 0.484 182 A N 4.996 127.736 122.820 -0.133 0.000 2.076 182 A HA -0.211 4.101 4.320 -0.013 0.000 0.220 182 A C 1.938 179.393 177.584 -0.215 0.000 1.160 182 A CA 1.195 53.125 52.037 -0.178 0.000 0.653 182 A CB -0.182 18.733 19.000 -0.141 0.000 0.801 182 A HN 0.667 nan 8.150 nan 0.000 0.455 183 R N -0.346 120.061 120.500 -0.156 0.000 2.323 183 R HA 0.130 4.462 4.340 -0.013 0.000 0.198 183 R C 1.209 177.399 176.300 -0.183 0.000 0.988 183 R CA 0.882 56.896 56.100 -0.143 0.000 1.041 183 R CB -0.017 30.248 30.300 -0.059 0.000 0.926 183 R HN 0.352 nan 8.270 nan 0.000 0.476 184 S N -0.446 115.118 115.700 -0.226 0.000 2.539 184 S HA 0.186 4.648 4.470 -0.013 0.000 0.221 184 S C 0.054 174.404 174.600 -0.417 0.000 0.987 184 S CA -0.296 57.801 58.200 -0.172 0.000 0.929 184 S CB 0.843 64.008 63.200 -0.058 0.000 0.832 184 S HN -0.084 nan 8.310 nan 0.000 0.492 185 V N 3.518 123.052 119.914 -0.632 0.000 2.435 185 V HA 0.405 4.517 4.120 -0.013 0.000 0.290 185 V C -0.630 174.902 176.094 -0.937 0.000 1.030 185 V CA -0.610 61.316 62.300 -0.623 0.000 0.881 185 V CB 1.176 32.735 31.823 -0.440 0.000 0.983 185 V HN 0.393 nan 8.190 nan 0.000 0.445 186 H N 3.775 122.712 119.070 -0.222 0.000 2.970 186 H HA 0.776 5.323 4.556 -0.014 0.000 0.315 186 H C -0.254 174.884 175.328 -0.317 0.000 0.992 186 H CA -0.197 55.694 56.048 -0.262 0.000 1.363 186 H CB 1.857 31.514 29.762 -0.175 0.000 1.532 186 H HN 0.792 nan 8.280 nan 0.000 0.514 187 A N 3.171 125.762 122.820 -0.381 0.000 2.594 187 A HA 0.674 4.987 4.320 -0.013 0.000 0.295 187 A C -1.921 175.492 177.584 -0.285 0.000 1.071 187 A CA -0.662 51.171 52.037 -0.340 0.000 0.685 187 A CB 1.766 20.377 19.000 -0.647 0.000 1.285 187 A HN 0.501 nan 8.150 nan 0.000 0.405 188 Y N 0.519 120.868 120.300 0.083 0.000 2.562 188 Y HA 0.686 5.228 4.550 -0.013 0.000 0.343 188 Y C -0.013 175.866 175.900 -0.034 0.000 1.025 188 Y CA -1.044 57.083 58.100 0.044 0.000 1.082 188 Y CB 1.961 40.397 38.460 -0.040 0.000 1.264 188 Y HN 0.438 nan 8.280 nan 0.000 0.478 189 I N 3.007 123.618 120.570 0.070 0.000 2.436 189 I HA 0.425 4.587 4.170 -0.013 0.000 0.289 189 I C -0.452 175.484 176.117 -0.301 0.000 1.010 189 I CA -0.628 60.540 61.300 -0.220 0.000 1.098 189 I CB 1.389 39.335 38.000 -0.090 0.000 1.266 189 I HN 0.712 nan 8.210 nan 0.000 0.434 190 M N 2.586 121.766 119.600 -0.701 0.000 2.777 190 M HA 0.759 5.231 4.480 -0.013 0.000 0.288 190 M C 0.483 176.472 176.300 -0.517 0.000 1.181 190 M CA -0.362 54.549 55.300 -0.648 0.000 0.758 190 M CB 2.379 34.514 32.600 -0.775 0.000 1.757 190 M HN 0.756 nan 8.290 nan 0.000 0.453 191 G N 0.898 109.569 108.800 -0.215 0.000 2.615 191 G HA2 -0.175 3.778 3.960 -0.013 0.000 0.218 191 G HA3 -0.175 3.778 3.960 -0.013 0.000 0.218 191 G C -0.846 174.063 174.900 0.014 0.000 1.339 191 G CA -0.411 44.711 45.100 0.035 0.000 0.884 191 G HN 0.861 nan 8.290 nan 0.000 0.559 192 E N 0.007 120.238 120.200 0.052 0.000 2.338 192 E HA 0.342 4.684 4.350 -0.013 0.000 0.272 192 E C 0.356 176.997 176.600 0.069 0.000 1.029 192 E CA -0.398 56.038 56.400 0.059 0.000 0.872 192 E CB 0.352 30.080 29.700 0.047 0.000 1.015 192 E HN 0.712 nan 8.360 nan 0.000 0.417 193 H N 3.232 122.310 119.070 0.014 0.000 3.046 193 H HA 0.332 4.881 4.556 -0.011 0.000 0.303 193 H C 0.128 175.472 175.328 0.026 0.000 1.002 193 H CA 1.665 57.720 56.048 0.012 0.000 1.460 193 H CB 0.173 29.937 29.762 0.004 0.000 1.493 193 H HN 0.726 nan 8.280 nan 0.000 0.559 194 G N 3.729 112.239 108.800 -0.483 0.000 2.320 194 G HA2 -0.195 3.758 3.960 -0.013 0.000 0.274 194 G HA3 -0.195 3.758 3.960 -0.013 0.000 0.274 194 G C 0.233 175.064 174.900 -0.115 0.000 1.324 194 G CA -0.074 44.827 45.100 -0.331 0.000 0.957 194 G HN 0.601 nan 8.290 nan 0.000 0.481 195 D N -0.426 119.952 120.400 -0.038 0.000 2.158 195 D HA -0.122 4.511 4.640 -0.013 0.000 0.197 195 D C 2.353 178.684 176.300 0.052 0.000 0.995 195 D CA 2.915 56.919 54.000 0.007 0.000 0.846 195 D CB -0.072 40.730 40.800 0.003 0.000 0.941 195 D HN 0.818 nan 8.370 nan 0.000 0.456 196 T N -1.686 112.898 114.554 0.050 0.000 3.324 196 T HA 0.040 4.382 4.350 -0.013 0.000 0.250 196 T C 0.427 175.220 174.700 0.156 0.000 1.059 196 T CA -0.454 61.699 62.100 0.088 0.000 0.951 196 T CB -0.631 68.269 68.868 0.055 0.000 1.030 196 T HN 0.377 nan 8.240 nan 0.000 0.576 197 E N 1.184 121.490 120.200 0.176 0.000 2.312 197 E HA 0.572 4.915 4.350 -0.013 0.000 0.259 197 E C -0.507 176.272 176.600 0.299 0.000 1.122 197 E CA -1.170 55.344 56.400 0.190 0.000 0.922 197 E CB 0.728 30.486 29.700 0.097 0.000 1.109 197 E HN 0.455 nan 8.360 nan 0.000 0.442 198 F N -2.791 117.075 119.950 -0.141 0.000 2.668 198 F HA 0.584 5.104 4.527 -0.011 0.000 0.309 198 F C -3.101 172.258 175.800 -0.735 0.000 1.117 198 F CA -3.158 54.503 58.000 -0.565 0.000 0.951 198 F CB 1.152 39.945 39.000 -0.346 0.000 1.323 198 F HN 0.206 nan 8.300 nan 0.000 0.451 199 P HA 0.274 nan 4.420 nan 0.000 0.288 199 P C -0.656 176.366 177.300 -0.463 0.000 1.267 199 P CA -0.387 62.084 63.100 -1.047 0.000 0.815 199 P CB 2.300 33.032 31.700 -1.613 0.000 0.989 200 V N 3.875 123.631 119.914 -0.263 0.000 2.525 200 V HA 0.074 4.187 4.120 -0.013 0.000 0.326 200 V C 1.241 177.458 176.094 0.204 0.000 1.477 200 V CA -0.189 62.154 62.300 0.071 0.000 1.579 200 V CB -1.479 30.416 31.823 0.120 0.000 1.489 200 V HN 0.633 nan 8.190 nan 0.000 0.541 201 W N 1.508 122.951 121.300 0.239 0.000 2.308 201 W HA -0.296 4.357 4.660 -0.011 0.000 0.301 201 W C 2.754 179.397 176.519 0.206 0.000 1.220 201 W CA 1.553 59.036 57.345 0.230 0.000 1.240 201 W CB -0.456 29.111 29.460 0.178 0.000 1.142 201 W HN 0.621 nan 8.180 nan 0.000 0.521 202 S N -0.460 115.515 115.700 0.458 0.000 2.380 202 S HA -0.294 4.168 4.470 -0.013 0.000 0.229 202 S C 1.094 175.834 174.600 0.233 0.000 1.043 202 S CA 1.893 60.299 58.200 0.344 0.000 1.038 202 S CB -0.827 62.618 63.200 0.408 0.000 0.872 202 S HN 0.419 nan 8.310 nan 0.000 0.456 203 H N 1.340 120.543 119.070 0.222 0.000 2.542 203 H HA 0.691 5.239 4.556 -0.013 0.000 0.283 203 H C 0.570 175.999 175.328 0.168 0.000 1.059 203 H CA -0.127 56.035 56.048 0.190 0.000 1.162 203 H CB -0.042 29.842 29.762 0.204 0.000 1.539 203 H HN 0.611 nan 8.280 nan 0.000 0.543 204 A N 1.460 124.435 122.820 0.258 0.000 2.401 204 A HA 0.445 4.758 4.320 -0.013 0.000 0.259 204 A C 0.223 177.881 177.584 0.124 0.000 1.103 204 A CA -0.236 51.886 52.037 0.142 0.000 0.789 204 A CB -0.151 18.932 19.000 0.138 0.000 1.035 204 A HN 0.720 nan 8.150 nan 0.000 0.491 205 N N -0.115 118.624 118.700 0.066 0.000 2.591 205 N HA 0.589 5.322 4.740 -0.013 0.000 0.263 205 N C -1.524 174.005 175.510 0.032 0.000 1.308 205 N CA -0.773 52.331 53.050 0.089 0.000 0.837 205 N CB 1.141 39.706 38.487 0.130 0.000 1.548 205 N HN 0.342 nan 8.380 nan 0.000 0.493 206 I N 0.783 121.372 120.570 0.032 0.000 2.405 206 I HA 0.492 4.654 4.170 -0.013 0.000 0.280 206 I C 0.835 177.031 176.117 0.131 0.000 1.027 206 I CA -0.656 60.602 61.300 -0.071 0.000 1.161 206 I CB 1.234 38.962 38.000 -0.453 0.000 1.300 206 I HN 1.046 nan 8.210 nan 0.000 0.463 207 G N 4.215 113.121 108.800 0.176 0.000 2.225 207 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.267 207 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.267 207 G C 0.985 175.982 174.900 0.162 0.000 1.024 207 G CA 0.493 45.705 45.100 0.187 0.000 0.784 207 G HN 1.379 nan 8.290 nan 0.000 0.507 208 G N -2.997 105.897 108.800 0.157 0.000 2.241 208 G HA2 -0.083 3.869 3.960 -0.013 0.000 0.244 208 G HA3 -0.083 3.869 3.960 -0.013 0.000 0.244 208 G C 0.500 175.478 174.900 0.130 0.000 0.998 208 G CA 0.358 45.520 45.100 0.104 0.000 0.621 208 G HN 1.655 nan 8.290 nan 0.000 0.519 209 V N 3.066 123.098 119.914 0.196 0.000 2.405 209 V HA 0.430 4.543 4.120 -0.013 0.000 0.264 209 V C 1.335 177.584 176.094 0.259 0.000 1.048 209 V CA 0.409 62.854 62.300 0.241 0.000 0.966 209 V CB 0.709 32.760 31.823 0.380 0.000 1.015 209 V HN 0.356 nan 8.190 nan 0.000 0.477 210 T N 6.069 120.735 114.554 0.186 0.000 2.906 210 T HA 0.017 4.359 4.350 -0.013 0.000 0.329 210 T C 1.572 176.418 174.700 0.243 0.000 1.091 210 T CA -0.113 62.091 62.100 0.174 0.000 1.127 210 T CB 0.274 69.213 68.868 0.118 0.000 1.035 210 T HN 0.388 nan 8.240 nan 0.000 0.547 211 I N 1.959 122.663 120.570 0.224 0.000 2.179 211 I HA -0.177 3.986 4.170 -0.013 0.000 0.242 211 I C 2.741 178.999 176.117 0.235 0.000 1.088 211 I CA 1.685 63.133 61.300 0.246 0.000 1.357 211 I CB -1.874 36.298 38.000 0.287 0.000 1.051 211 I HN 0.792 nan 8.210 nan 0.000 0.409 212 A N 0.827 123.748 122.820 0.169 0.000 1.903 212 A HA -0.254 4.059 4.320 -0.013 0.000 0.219 212 A C 2.223 179.882 177.584 0.125 0.000 1.191 212 A CA 2.069 54.174 52.037 0.113 0.000 0.638 212 A CB -0.801 18.250 19.000 0.085 0.000 0.823 212 A HN 0.551 nan 8.150 nan 0.000 0.451 213 E N -1.677 118.608 120.200 0.141 0.000 2.110 213 E HA -0.202 4.141 4.350 -0.013 0.000 0.193 213 E C 1.916 178.602 176.600 0.142 0.000 0.988 213 E CA 0.973 57.439 56.400 0.111 0.000 0.804 213 E CB -0.252 29.511 29.700 0.105 0.000 0.745 213 E HN 0.877 nan 8.360 nan 0.000 0.458 214 W N 1.413 122.764 121.300 0.085 0.000 2.388 214 W HA -0.137 4.516 4.660 -0.012 0.000 0.294 214 W C 1.876 178.499 176.519 0.173 0.000 1.212 214 W CA 1.039 58.476 57.345 0.154 0.000 1.271 214 W CB -0.062 29.470 29.460 0.121 0.000 1.126 214 W HN -0.105 nan 8.180 nan 0.000 0.535 215 V N 1.093 121.210 119.914 0.338 0.000 2.358 215 V HA -0.218 3.894 4.120 -0.013 0.000 0.246 215 V C 1.212 177.363 176.094 0.095 0.000 1.047 215 V CA 1.685 64.115 62.300 0.217 0.000 1.035 215 V CB -0.778 31.119 31.823 0.124 0.000 0.658 215 V HN -0.180 nan 8.190 nan 0.000 0.452 216 K N 0.529 120.958 120.400 0.048 0.000 3.277 216 K HA 0.448 4.761 4.320 -0.013 0.000 0.280 216 K C 0.385 176.931 176.600 -0.090 0.000 1.182 216 K CA 0.680 56.958 56.287 -0.014 0.000 1.219 216 K CB 0.054 32.550 32.500 -0.006 0.000 1.373 216 K HN 0.434 nan 8.250 nan 0.000 0.392 217 A N -0.621 122.100 122.820 -0.164 0.000 2.584 217 A HA 0.066 4.379 4.320 -0.013 0.000 0.164 217 A C -0.314 176.874 177.584 -0.661 0.000 1.688 217 A CA -0.360 51.440 52.037 -0.396 0.000 1.136 217 A CB 0.277 18.985 19.000 -0.486 0.000 1.290 217 A HN 0.349 nan 8.150 nan 0.000 0.420 218 H N -0.343 118.667 119.070 -0.101 0.000 2.514 218 H HA 0.223 4.772 4.556 -0.012 0.000 0.226 218 H C -2.514 172.828 175.328 0.022 0.000 1.421 218 H CA -1.156 54.870 56.048 -0.037 0.000 1.394 218 H CB 0.729 30.493 29.762 0.003 0.000 1.701 218 H HN 0.130 nan 8.280 nan 0.000 0.515 219 P HA -0.153 nan 4.420 nan 0.000 0.222 219 P C 1.045 178.382 177.300 0.063 0.000 1.142 219 P CA 1.159 64.287 63.100 0.048 0.000 0.788 219 P CB 0.406 32.112 31.700 0.010 0.000 0.767 220 E N -0.623 119.629 120.200 0.086 0.000 2.333 220 E HA -0.078 4.265 4.350 -0.013 0.000 0.198 220 E C 0.622 177.267 176.600 0.075 0.000 1.007 220 E CA 0.486 56.930 56.400 0.074 0.000 0.845 220 E CB -0.667 29.083 29.700 0.084 0.000 0.766 220 E HN 0.342 nan 8.360 nan 0.000 0.507 221 I N 2.630 123.260 120.570 0.100 0.000 2.311 221 I HA 0.011 4.173 4.170 -0.013 0.000 0.297 221 I C 0.304 176.448 176.117 0.046 0.000 1.131 221 I CA -0.430 60.921 61.300 0.085 0.000 1.289 221 I CB 0.218 38.295 38.000 0.128 0.000 1.446 221 I HN -0.120 nan 8.210 nan 0.000 0.524 222 K N 4.562 124.979 120.400 0.029 0.000 2.355 222 K HA -0.003 4.309 4.320 -0.013 0.000 0.270 222 K C 0.930 177.521 176.600 -0.015 0.000 1.003 222 K CA -0.047 56.245 56.287 0.009 0.000 0.957 222 K CB 0.920 33.426 32.500 0.011 0.000 0.939 222 K HN 0.400 nan 8.250 nan 0.000 0.482 223 E N 1.459 121.638 120.200 -0.035 0.000 2.472 223 E HA -0.143 4.199 4.350 -0.013 0.000 0.200 223 E C 0.474 177.040 176.600 -0.057 0.000 1.046 223 E CA 1.124 57.478 56.400 -0.077 0.000 0.871 223 E CB 0.227 29.880 29.700 -0.078 0.000 0.806 223 E HN 0.405 nan 8.360 nan 0.000 0.533 224 D N -0.194 120.194 120.400 -0.020 0.000 2.120 224 D HA -0.138 4.495 4.640 -0.013 0.000 0.202 224 D C 1.670 177.984 176.300 0.024 0.000 0.972 224 D CA 0.768 54.770 54.000 0.003 0.000 0.837 224 D CB -0.144 40.661 40.800 0.009 0.000 0.989 224 D HN 0.158 nan 8.370 nan 0.000 0.469 225 K N 1.069 121.483 120.400 0.025 0.000 2.063 225 K HA -0.108 4.205 4.320 -0.013 0.000 0.208 225 K C 2.382 179.034 176.600 0.086 0.000 1.048 225 K CA 0.769 57.087 56.287 0.051 0.000 0.928 225 K CB -0.118 32.410 32.500 0.047 0.000 0.713 225 K HN 0.044 nan 8.250 nan 0.000 0.442 226 L N 0.309 121.553 121.223 0.034 0.000 2.017 226 L HA -0.188 4.145 4.340 -0.013 0.000 0.208 226 L C 2.385 179.372 176.870 0.195 0.000 1.073 226 L CA 0.965 55.827 54.840 0.036 0.000 0.745 226 L CB -0.537 41.301 42.059 -0.368 0.000 0.894 226 L HN 0.043 nan 8.230 nan 0.000 0.432 227 V N 0.172 120.141 119.914 0.092 0.000 2.343 227 V HA -0.309 3.804 4.120 -0.013 0.000 0.247 227 V C 2.580 178.809 176.094 0.226 0.000 1.051 227 V CA 1.931 64.343 62.300 0.185 0.000 1.036 227 V CB -0.574 31.301 31.823 0.087 0.000 0.654 227 V HN 0.454 nan 8.190 nan 0.000 0.451 228 K N -0.373 120.117 120.400 0.150 0.000 2.155 228 K HA -0.133 4.179 4.320 -0.013 0.000 0.203 228 K C 2.209 178.890 176.600 0.135 0.000 1.052 228 K CA 1.412 57.765 56.287 0.110 0.000 0.948 228 K CB -0.121 32.422 32.500 0.071 0.000 0.728 228 K HN 0.443 nan 8.250 nan 0.000 0.448 229 M N 0.187 119.923 119.600 0.226 0.000 2.117 229 M HA -0.178 4.294 4.480 -0.013 0.000 0.262 229 M C 1.851 178.303 176.300 0.254 0.000 1.065 229 M CA 1.612 57.074 55.300 0.271 0.000 1.114 229 M CB -0.170 32.678 32.600 0.412 0.000 1.361 229 M HN 0.215 nan 8.290 nan 0.000 0.408 230 F N 0.960 121.030 119.950 0.200 0.000 2.163 230 F HA -0.085 4.434 4.527 -0.014 0.000 0.297 230 F C 1.907 177.693 175.800 -0.022 0.000 1.094 230 F CA 1.788 59.764 58.000 -0.040 0.000 1.290 230 F CB -0.560 38.406 39.000 -0.056 0.000 1.017 230 F HN 0.188 nan 8.300 nan 0.000 0.483 231 E N 0.167 120.216 120.200 -0.252 0.000 2.114 231 E HA -0.267 4.075 4.350 -0.013 0.000 0.199 231 E C 1.753 178.171 176.600 -0.302 0.000 1.008 231 E CA 1.837 58.046 56.400 -0.318 0.000 0.810 231 E CB -0.199 29.461 29.700 -0.066 0.000 0.739 231 E HN 0.422 nan 8.360 nan 0.000 0.456 232 D N -0.656 119.644 120.400 -0.166 0.000 2.183 232 D HA -0.094 4.538 4.640 -0.013 0.000 0.203 232 D C 1.877 178.100 176.300 -0.127 0.000 0.969 232 D CA 0.512 54.452 54.000 -0.100 0.000 0.842 232 D CB -0.020 40.768 40.800 -0.020 0.000 0.957 232 D HN 0.032 nan 8.370 nan 0.000 0.484 233 V N 0.585 120.380 119.914 -0.199 0.000 2.379 233 V HA -0.165 3.948 4.120 -0.013 0.000 0.245 233 V C 2.510 178.455 176.094 -0.249 0.000 1.044 233 V CA 1.314 63.512 62.300 -0.170 0.000 1.036 233 V CB -0.337 31.395 31.823 -0.152 0.000 0.664 233 V HN 0.120 nan 8.190 nan 0.000 0.453 234 R N 0.206 120.387 120.500 -0.531 0.000 2.105 234 R HA -0.178 4.155 4.340 -0.013 0.000 0.239 234 R C 1.333 177.551 176.300 -0.137 0.000 1.135 234 R CA 1.945 57.784 56.100 -0.436 0.000 0.967 234 R CB -0.139 29.737 30.300 -0.707 0.000 0.861 234 R HN 0.500 nan 8.270 nan 0.000 0.442 235 D N -0.382 119.961 120.400 -0.096 0.000 2.363 235 D HA 0.110 4.742 4.640 -0.013 0.000 0.214 235 D C 1.212 177.595 176.300 0.138 0.000 1.093 235 D CA 0.472 54.546 54.000 0.123 0.000 0.837 235 D CB 0.726 41.529 40.800 0.003 0.000 0.948 235 D HN 0.298 nan 8.370 nan 0.000 0.507 236 A N 1.542 124.374 122.820 0.020 0.000 1.903 236 A HA -0.229 4.083 4.320 -0.013 0.000 0.219 236 A C 2.358 179.934 177.584 -0.013 0.000 1.191 236 A CA 2.280 54.318 52.037 0.002 0.000 0.638 236 A CB -0.615 18.376 19.000 -0.015 0.000 0.823 236 A HN 0.281 nan 8.150 nan 0.000 0.451 237 A N -1.473 121.303 122.820 -0.073 0.000 1.940 237 A HA -0.091 4.222 4.320 -0.013 0.000 0.219 237 A C 2.077 179.527 177.584 -0.223 0.000 1.176 237 A CA 1.667 53.592 52.037 -0.188 0.000 0.631 237 A CB -0.850 17.967 19.000 -0.305 0.000 0.814 237 A HN 0.654 nan 8.150 nan 0.000 0.446 238 Y N -0.469 119.811 120.300 -0.034 0.000 2.200 238 Y HA -0.152 4.391 4.550 -0.012 0.000 0.290 238 Y C 2.509 178.391 175.900 -0.029 0.000 1.137 238 Y CA 1.449 59.530 58.100 -0.031 0.000 1.163 238 Y CB -0.410 38.027 38.460 -0.039 0.000 0.988 238 Y HN 0.413 nan 8.280 nan 0.000 0.518 239 E N 0.962 121.232 120.200 0.116 0.000 2.031 239 E HA -0.175 4.167 4.350 -0.013 0.000 0.193 239 E C 1.893 178.503 176.600 0.016 0.000 0.994 239 E CA 1.718 58.150 56.400 0.052 0.000 0.800 239 E CB -0.550 29.169 29.700 0.032 0.000 0.752 239 E HN 0.498 nan 8.360 nan 0.000 0.447 240 I N 0.241 120.804 120.570 -0.012 0.000 2.226 240 I HA -0.240 3.922 4.170 -0.013 0.000 0.245 240 I C 2.428 178.523 176.117 -0.038 0.000 1.100 240 I CA 0.984 62.261 61.300 -0.039 0.000 1.374 240 I CB -0.302 37.654 38.000 -0.073 0.000 1.057 240 I HN 0.148 nan 8.210 nan 0.000 0.413 241 I N 0.690 121.237 120.570 -0.037 0.000 2.286 241 I HA -0.294 3.869 4.170 -0.013 0.000 0.248 241 I C 2.683 178.801 176.117 0.002 0.000 1.115 241 I CA 1.320 62.605 61.300 -0.025 0.000 1.392 241 I CB -0.365 37.610 38.000 -0.041 0.000 1.065 241 I HN 0.242 nan 8.210 nan 0.000 0.418 242 K N 1.187 121.597 120.400 0.018 0.000 2.148 242 K HA -0.153 4.159 4.320 -0.013 0.000 0.204 242 K C 1.991 178.598 176.600 0.013 0.000 1.050 242 K CA 1.212 57.513 56.287 0.024 0.000 0.942 242 K CB 0.113 32.635 32.500 0.036 0.000 0.724 242 K HN 0.295 nan 8.250 nan 0.000 0.446 243 L N 0.779 122.005 121.223 0.005 0.000 2.051 243 L HA -0.100 4.232 4.340 -0.013 0.000 0.202 243 L C 2.228 179.099 176.870 0.002 0.000 1.097 243 L CA 1.323 56.164 54.840 0.002 0.000 0.762 243 L CB -0.463 41.594 42.059 -0.004 0.000 0.913 243 L HN 0.089 nan 8.230 nan 0.000 0.447 244 K N 0.109 120.504 120.400 -0.007 0.000 2.444 244 K HA 0.226 4.539 4.320 -0.013 0.000 0.193 244 K C 1.179 177.791 176.600 0.020 0.000 1.024 244 K CA 0.681 56.970 56.287 0.003 0.000 1.077 244 K CB 0.494 32.982 32.500 -0.019 0.000 0.833 244 K HN 0.389 nan 8.250 nan 0.000 0.517 245 G N 0.305 109.112 108.800 0.012 0.000 2.253 245 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.251 245 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.251 245 G C 0.213 175.130 174.900 0.028 0.000 0.998 245 G CA 0.072 45.184 45.100 0.020 0.000 0.621 245 G HN 0.877 nan 8.290 nan 0.000 0.524 246 A N -2.242 120.600 122.820 0.036 0.000 2.540 246 A HA 0.892 5.204 4.320 -0.013 0.000 0.291 246 A C -0.564 177.012 177.584 -0.014 0.000 1.083 246 A CA 0.802 52.878 52.037 0.064 0.000 0.650 246 A CB 1.066 20.169 19.000 0.172 0.000 1.292 246 A HN 1.506 nan 8.150 nan 0.000 0.435 247 T N -0.077 114.479 114.554 0.004 0.000 2.881 247 T HA 0.683 5.025 4.350 -0.013 0.000 0.290 247 T C -0.445 174.235 174.700 -0.034 0.000 1.000 247 T CA 0.322 62.322 62.100 -0.168 0.000 0.978 247 T CB 0.457 69.255 68.868 -0.116 0.000 0.997 247 T HN 1.452 nan 8.240 nan 0.000 0.443 248 F N 1.654 121.491 119.950 -0.190 0.000 2.656 248 F HA 0.309 4.826 4.527 -0.015 0.000 0.384 248 F C 0.962 176.692 175.800 -0.118 0.000 0.822 248 F CA -0.550 57.336 58.000 -0.191 0.000 0.994 248 F CB -0.213 38.630 39.000 -0.262 0.000 1.019 248 F HN 0.452 nan 8.300 nan 0.000 0.611 249 Y N 2.662 122.916 120.300 -0.078 0.000 2.181 249 Y HA 0.125 4.669 4.550 -0.010 0.000 0.288 249 Y C 2.669 178.584 175.900 0.025 0.000 1.146 249 Y CA 1.362 59.480 58.100 0.030 0.000 1.164 249 Y CB -1.223 37.197 38.460 -0.068 0.000 0.982 249 Y HN 0.256 nan 8.280 nan 0.000 0.515 250 G N 0.149 109.021 108.800 0.119 0.000 2.511 250 G HA2 -0.299 3.654 3.960 -0.013 0.000 0.216 250 G HA3 -0.299 3.654 3.960 -0.013 0.000 0.216 250 G C 1.752 176.693 174.900 0.069 0.000 1.218 250 G CA 1.230 46.372 45.100 0.070 0.000 0.788 250 G HN 0.362 nan 8.290 nan 0.000 0.560 251 I N 1.870 122.469 120.570 0.048 0.000 2.264 251 I HA -0.085 4.078 4.170 -0.013 0.000 0.248 251 I C 2.964 179.129 176.117 0.080 0.000 1.111 251 I CA 1.442 62.761 61.300 0.031 0.000 1.382 251 I CB -0.466 37.532 38.000 -0.005 0.000 1.060 251 I HN 0.206 nan 8.210 nan 0.000 0.418 252 A N -0.927 121.984 122.820 0.152 0.000 1.933 252 A HA -0.211 4.102 4.320 -0.013 0.000 0.218 252 A C 2.334 180.063 177.584 0.242 0.000 1.175 252 A CA 2.450 54.632 52.037 0.242 0.000 0.628 252 A CB -1.369 17.813 19.000 0.303 0.000 0.814 252 A HN 0.489 nan 8.150 nan 0.000 0.444 253 T N 0.071 114.731 114.554 0.176 0.000 2.857 253 T HA 0.088 4.430 4.350 -0.013 0.000 0.266 253 T C 2.196 176.958 174.700 0.104 0.000 1.048 253 T CA 1.291 63.467 62.100 0.126 0.000 1.139 253 T CB -0.339 68.584 68.868 0.091 0.000 0.874 253 T HN 0.575 nan 8.240 nan 0.000 0.455 254 A N 1.267 124.139 122.820 0.085 0.000 1.930 254 A HA 0.045 4.358 4.320 -0.013 0.000 0.217 254 A C 2.150 179.777 177.584 0.073 0.000 1.175 254 A CA 0.998 53.071 52.037 0.060 0.000 0.627 254 A CB -0.694 18.324 19.000 0.029 0.000 0.815 254 A HN 0.316 nan 8.150 nan 0.000 0.443 255 L N -0.348 120.926 121.223 0.085 0.000 2.046 255 L HA -0.107 4.225 4.340 -0.013 0.000 0.208 255 L C 2.921 179.944 176.870 0.255 0.000 1.077 255 L CA 1.911 56.786 54.840 0.059 0.000 0.747 255 L CB -1.074 40.909 42.059 -0.127 0.000 0.896 255 L HN 0.402 nan 8.230 nan 0.000 0.432 256 A N -1.086 121.943 122.820 0.349 0.000 1.969 256 A HA -0.204 4.109 4.320 -0.013 0.000 0.218 256 A C 2.426 180.096 177.584 0.145 0.000 1.169 256 A CA 1.452 53.651 52.037 0.270 0.000 0.635 256 A CB -0.401 18.668 19.000 0.116 0.000 0.810 256 A HN 0.322 nan 8.150 nan 0.000 0.445 257 R N 0.405 120.972 120.500 0.111 0.000 2.066 257 R HA 0.001 4.334 4.340 -0.013 0.000 0.232 257 R C 1.694 178.040 176.300 0.077 0.000 1.131 257 R CA 1.859 58.003 56.100 0.074 0.000 0.955 257 R CB -0.777 29.558 30.300 0.059 0.000 0.851 257 R HN 0.524 nan 8.270 nan 0.000 0.432 258 I N 0.128 120.749 120.570 0.085 0.000 2.226 258 I HA -0.258 3.904 4.170 -0.013 0.000 0.245 258 I C 2.100 178.271 176.117 0.090 0.000 1.100 258 I CA 1.509 62.856 61.300 0.077 0.000 1.374 258 I CB -0.308 37.729 38.000 0.062 0.000 1.057 258 I HN 0.127 nan 8.210 nan 0.000 0.413 259 S N 0.570 116.344 115.700 0.123 0.000 2.359 259 S HA -0.265 4.198 4.470 -0.013 0.000 0.224 259 S C 2.009 176.665 174.600 0.093 0.000 1.035 259 S CA 1.646 59.928 58.200 0.136 0.000 1.018 259 S CB -0.319 63.015 63.200 0.223 0.000 0.876 259 S HN 0.381 nan 8.310 nan 0.000 0.448 260 K N 1.516 121.962 120.400 0.078 0.000 2.032 260 K HA -0.105 4.207 4.320 -0.013 0.000 0.209 260 K C 2.208 178.837 176.600 0.048 0.000 1.048 260 K CA 1.300 57.617 56.287 0.050 0.000 0.927 260 K CB -0.410 32.113 32.500 0.038 0.000 0.712 260 K HN 0.292 nan 8.250 nan 0.000 0.441 261 A N 1.031 123.883 122.820 0.055 0.000 1.940 261 A HA -0.134 4.178 4.320 -0.013 0.000 0.219 261 A C 2.053 179.668 177.584 0.053 0.000 1.176 261 A CA 1.540 53.608 52.037 0.052 0.000 0.631 261 A CB -0.486 18.548 19.000 0.057 0.000 0.814 261 A HN 0.374 nan 8.150 nan 0.000 0.446 262 I N -0.703 119.904 120.570 0.062 0.000 2.206 262 I HA -0.167 3.996 4.170 -0.013 0.000 0.239 262 I C 2.247 178.397 176.117 0.055 0.000 1.078 262 I CA 0.915 62.253 61.300 0.063 0.000 1.367 262 I CB -0.375 37.672 38.000 0.078 0.000 1.078 262 I HN 0.232 nan 8.210 nan 0.000 0.413 263 L N 0.736 121.992 121.223 0.055 0.000 2.191 263 L HA -0.179 4.154 4.340 -0.013 0.000 0.212 263 L C 1.315 178.205 176.870 0.033 0.000 1.103 263 L CA 1.061 55.927 54.840 0.044 0.000 0.769 263 L CB -0.581 41.502 42.059 0.041 0.000 0.908 263 L HN 0.360 nan 8.230 nan 0.000 0.438 264 N N -0.427 118.293 118.700 0.032 0.000 2.235 264 N HA -0.011 4.722 4.740 -0.013 0.000 0.209 264 N C -0.220 175.306 175.510 0.027 0.000 1.122 264 N CA 0.130 53.195 53.050 0.026 0.000 0.845 264 N CB 0.024 38.525 38.487 0.022 0.000 1.004 264 N HN 0.105 nan 8.380 nan 0.000 0.499 265 D N 1.508 121.927 120.400 0.032 0.000 2.802 265 D HA -0.185 4.447 4.640 -0.013 0.000 0.229 265 D C 0.439 176.756 176.300 0.029 0.000 1.203 265 D CA 0.690 54.709 54.000 0.031 0.000 0.712 265 D CB -0.542 40.274 40.800 0.026 0.000 0.973 265 D HN 0.440 nan 8.370 nan 0.000 0.407 266 E N 0.625 120.845 120.200 0.032 0.000 2.340 266 E HA 0.016 4.359 4.350 -0.013 0.000 0.194 266 E C 0.507 177.126 176.600 0.032 0.000 0.996 266 E CA -0.017 56.401 56.400 0.031 0.000 0.869 266 E CB 0.134 29.854 29.700 0.032 0.000 0.835 266 E HN 0.364 nan 8.360 nan 0.000 0.493 267 N N 0.707 119.429 118.700 0.035 0.000 2.756 267 N HA -0.151 4.582 4.740 -0.013 0.000 0.248 267 N C -0.950 174.583 175.510 0.039 0.000 1.062 267 N CA 0.905 53.976 53.050 0.035 0.000 0.696 267 N CB -1.359 37.145 38.487 0.029 0.000 0.946 267 N HN 0.254 nan 8.380 nan 0.000 0.548 268 A N -0.521 122.327 122.820 0.046 0.000 2.304 268 A HA 0.633 4.945 4.320 -0.013 0.000 0.301 268 A C 0.615 178.237 177.584 0.063 0.000 1.132 268 A CA -0.452 51.616 52.037 0.052 0.000 0.819 268 A CB 1.104 20.135 19.000 0.052 0.000 1.094 268 A HN 0.081 nan 8.150 nan 0.000 0.492 269 V N 2.890 122.849 119.914 0.076 0.000 2.461 269 V HA 0.425 4.537 4.120 -0.013 0.000 0.275 269 V C -0.028 176.142 176.094 0.127 0.000 1.047 269 V CA 0.218 62.578 62.300 0.101 0.000 0.955 269 V CB 0.196 32.093 31.823 0.124 0.000 0.988 269 V HN 0.684 nan 8.190 nan 0.000 0.471 270 L N 6.347 127.646 121.223 0.126 0.000 2.466 270 L HA 0.492 4.825 4.340 -0.013 0.000 0.258 270 L C -2.797 174.153 176.870 0.133 0.000 0.973 270 L CA -1.883 53.040 54.840 0.138 0.000 0.826 270 L CB 3.369 45.485 42.059 0.095 0.000 1.372 270 L HN 0.384 nan 8.230 nan 0.000 0.409 271 P HA 0.354 nan 4.420 nan 0.000 0.276 271 P C -1.147 176.190 177.300 0.062 0.000 1.264 271 P CA 0.210 63.374 63.100 0.106 0.000 0.769 271 P CB 0.489 32.296 31.700 0.179 0.000 0.840 272 L N 1.324 122.572 121.223 0.042 0.000 2.397 272 L HA 0.569 4.902 4.340 -0.013 0.000 0.251 272 L C 0.025 176.934 176.870 0.065 0.000 1.064 272 L CA -1.048 53.824 54.840 0.054 0.000 0.859 272 L CB 2.091 44.192 42.059 0.071 0.000 1.468 272 L HN 0.137 nan 8.230 nan 0.000 0.411 273 S N 0.931 116.689 115.700 0.096 0.000 2.410 273 S HA 0.661 5.123 4.470 -0.013 0.000 0.304 273 S C -0.575 174.206 174.600 0.302 0.000 1.095 273 S CA -0.596 57.698 58.200 0.156 0.000 1.089 273 S CB 0.695 63.976 63.200 0.136 0.000 0.968 273 S HN 0.504 nan 8.310 nan 0.000 0.480 274 V N 1.608 121.654 119.914 0.220 0.000 2.823 274 V HA 0.593 4.706 4.120 -0.013 0.000 0.312 274 V C -0.440 175.500 176.094 -0.256 0.000 1.072 274 V CA -1.494 60.883 62.300 0.128 0.000 0.937 274 V CB 0.806 32.665 31.823 0.061 0.000 1.013 274 V HN 0.830 nan 8.190 nan 0.000 0.430 275 Y N 3.098 122.847 120.300 -0.919 0.000 2.811 275 Y HA 0.310 4.852 4.550 -0.013 0.000 0.334 275 Y C 0.436 176.058 175.900 -0.464 0.000 1.247 275 Y CA 0.563 58.021 58.100 -1.070 0.000 1.526 275 Y CB 0.961 38.744 38.460 -1.129 0.000 1.284 275 Y HN 0.820 nan 8.280 nan 0.000 0.586 276 M N 5.707 125.008 119.600 -0.497 0.000 2.157 276 M HA 0.214 4.687 4.480 -0.013 0.000 0.354 276 M C -1.115 175.189 176.300 0.006 0.000 1.170 276 M CA 0.105 55.303 55.300 -0.170 0.000 1.060 276 M CB 0.758 33.252 32.600 -0.177 0.000 1.615 276 M HN 0.535 nan 8.290 nan 0.000 0.460 277 D N 3.967 124.398 120.400 0.052 0.000 2.772 277 D HA 0.390 5.022 4.640 -0.013 0.000 0.326 277 D C 0.696 177.004 176.300 0.013 0.000 1.207 277 D CA 0.463 54.502 54.000 0.065 0.000 0.777 277 D CB 0.886 41.716 40.800 0.050 0.000 1.169 277 D HN 0.950 nan 8.370 nan 0.000 0.506 278 G N 1.321 110.123 108.800 0.004 0.000 2.254 278 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.225 278 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.225 278 G C 0.490 175.366 174.900 -0.040 0.000 1.003 278 G CA -0.491 44.601 45.100 -0.014 0.000 0.622 278 G HN 0.345 nan 8.290 nan 0.000 0.507 279 Q N -0.465 119.299 119.800 -0.060 0.000 2.330 279 Q HA 0.509 4.842 4.340 -0.013 0.000 0.279 279 Q C 0.764 176.729 176.000 -0.059 0.000 1.024 279 Q CA 0.449 56.148 55.803 -0.174 0.000 0.900 279 Q CB -0.038 28.585 28.738 -0.192 0.000 1.221 279 Q HN 0.649 nan 8.270 nan 0.000 0.396 280 Y N 0.032 120.317 120.300 -0.025 0.000 4.899 280 Y HA -0.303 4.239 4.550 -0.013 0.000 0.241 280 Y C 1.139 177.025 175.900 -0.023 0.000 0.976 280 Y CA 1.370 59.458 58.100 -0.020 0.000 1.952 280 Y CB -1.815 36.639 38.460 -0.010 0.000 1.496 280 Y HN 0.984 nan 8.280 nan 0.000 0.545 281 G N -0.213 108.628 108.800 0.068 0.000 2.165 281 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.226 281 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.226 281 G C -0.262 174.663 174.900 0.040 0.000 1.035 281 G CA 0.096 45.220 45.100 0.039 0.000 0.744 281 G HN 0.506 nan 8.290 nan 0.000 0.501 282 L N -0.708 120.543 121.223 0.047 0.000 2.301 282 L HA 0.770 5.103 4.340 -0.013 0.000 0.264 282 L C -0.041 176.824 176.870 -0.008 0.000 1.016 282 L CA -1.319 53.533 54.840 0.019 0.000 0.821 282 L CB 2.096 44.173 42.059 0.030 0.000 1.346 282 L HN 0.089 nan 8.230 nan 0.000 0.429 283 N N 0.326 119.003 118.700 -0.038 0.000 2.446 283 N HA 0.141 4.874 4.740 -0.013 0.000 0.272 283 N C -1.530 173.919 175.510 -0.101 0.000 1.127 283 N CA -0.424 52.603 53.050 -0.039 0.000 0.896 283 N CB 2.461 40.957 38.487 0.016 0.000 1.658 283 N HN 0.670 nan 8.380 nan 0.000 0.483 284 D N 0.474 120.768 120.400 -0.176 0.000 2.837 284 D HA -0.176 4.456 4.640 -0.013 0.000 0.230 284 D C 0.071 176.165 176.300 -0.344 0.000 1.152 284 D CA 1.033 54.883 54.000 -0.250 0.000 0.736 284 D CB -1.320 39.553 40.800 0.121 0.000 1.084 284 D HN 0.593 nan 8.370 nan 0.000 0.429 285 I N -4.471 115.769 120.570 -0.551 0.000 2.894 285 I HA 0.565 4.727 4.170 -0.013 0.000 0.302 285 I C -1.012 174.902 176.117 -0.339 0.000 1.188 285 I CA -1.308 59.822 61.300 -0.284 0.000 1.014 285 I CB 1.784 39.679 38.000 -0.175 0.000 1.242 285 I HN -0.293 nan 8.210 nan 0.000 0.430 286 Y N 4.714 124.938 120.300 -0.127 0.000 2.320 286 Y HA 0.735 5.278 4.550 -0.013 0.000 0.334 286 Y C -0.039 175.832 175.900 -0.048 0.000 1.055 286 Y CA -0.127 57.921 58.100 -0.086 0.000 1.143 286 Y CB 1.516 39.987 38.460 0.019 0.000 1.193 286 Y HN 0.466 nan 8.280 nan 0.000 0.477 287 I N 0.982 121.604 120.570 0.087 0.000 3.006 287 I HA 0.521 4.683 4.170 -0.013 0.000 0.306 287 I C -0.130 176.007 176.117 0.033 0.000 1.250 287 I CA -1.020 60.309 61.300 0.050 0.000 0.996 287 I CB 2.043 40.041 38.000 -0.003 0.000 1.261 287 I HN 0.693 nan 8.210 nan 0.000 0.442 288 G N 2.704 111.508 108.800 0.006 0.000 2.343 288 G HA2 0.518 4.471 3.960 -0.013 0.000 0.254 288 G HA3 0.518 4.471 3.960 -0.013 0.000 0.254 288 G C -0.790 174.051 174.900 -0.099 0.000 1.277 288 G CA 0.376 45.459 45.100 -0.027 0.000 0.909 288 G HN 0.588 nan 8.290 nan 0.000 0.502 289 T N 3.470 117.979 114.554 -0.076 0.000 2.886 289 T HA 0.374 4.717 4.350 -0.013 0.000 0.330 289 T C -3.051 171.576 174.700 -0.121 0.000 1.488 289 T CA -0.755 61.276 62.100 -0.115 0.000 1.054 289 T CB 2.450 71.340 68.868 0.036 0.000 1.348 289 T HN 0.211 nan 8.240 nan 0.000 0.489 290 P HA 0.530 nan 4.420 nan 0.000 0.271 290 P C -1.281 175.985 177.300 -0.055 0.000 1.220 290 P CA -0.046 62.923 63.100 -0.217 0.000 0.768 290 P CB 0.434 31.816 31.700 -0.530 0.000 0.848 291 A N 2.951 125.780 122.820 0.015 0.000 2.556 291 A HA 0.592 4.904 4.320 -0.013 0.000 0.294 291 A C -1.114 176.499 177.584 0.049 0.000 1.091 291 A CA -0.622 51.432 52.037 0.029 0.000 0.704 291 A CB 1.184 20.205 19.000 0.036 0.000 1.300 291 A HN 0.259 nan 8.150 nan 0.000 0.406 292 V N 1.919 121.857 119.914 0.041 0.000 2.406 292 V HA 0.459 4.572 4.120 -0.013 0.000 0.272 292 V C -0.043 176.079 176.094 0.047 0.000 1.043 292 V CA 0.000 62.327 62.300 0.044 0.000 0.915 292 V CB 0.767 32.611 31.823 0.034 0.000 0.988 292 V HN 0.707 nan 8.190 nan 0.000 0.466 293 I N 5.451 126.053 120.570 0.053 0.000 2.689 293 I HA 0.685 4.847 4.170 -0.013 0.000 0.299 293 I C -0.577 175.572 176.117 0.052 0.000 1.059 293 I CA -0.297 61.037 61.300 0.057 0.000 1.055 293 I CB 2.220 40.261 38.000 0.068 0.000 1.243 293 I HN 0.899 nan 8.210 nan 0.000 0.425 294 N N 4.309 123.040 118.700 0.052 0.000 3.522 294 N HA 0.264 4.997 4.740 -0.013 0.000 0.328 294 N C 0.232 175.772 175.510 0.050 0.000 1.623 294 N CA -0.766 52.312 53.050 0.046 0.000 0.812 294 N CB 0.247 38.756 38.487 0.037 0.000 2.008 294 N HN 0.558 nan 8.380 nan 0.000 0.601 295 R N -0.641 119.885 120.500 0.042 0.000 2.170 295 R HA -0.042 4.291 4.340 -0.013 0.000 0.242 295 R C -0.392 175.933 176.300 0.042 0.000 1.145 295 R CA 1.604 57.729 56.100 0.041 0.000 0.984 295 R CB -0.534 29.785 30.300 0.031 0.000 0.869 295 R HN 0.537 nan 8.270 nan 0.000 0.455 296 N N 0.243 118.967 118.700 0.040 0.000 2.251 296 N HA 0.142 4.874 4.740 -0.013 0.000 0.217 296 N C 0.305 175.851 175.510 0.059 0.000 1.124 296 N CA 0.864 53.938 53.050 0.039 0.000 0.843 296 N CB 1.275 39.777 38.487 0.025 0.000 1.024 296 N HN 0.497 nan 8.380 nan 0.000 0.501 297 G N 0.970 109.813 108.800 0.072 0.000 2.527 297 G HA2 -0.247 3.706 3.960 -0.013 0.000 0.227 297 G HA3 -0.247 3.706 3.960 -0.013 0.000 0.227 297 G C -0.498 174.449 174.900 0.077 0.000 1.291 297 G CA -0.767 44.388 45.100 0.092 0.000 0.904 297 G HN 0.082 nan 8.290 nan 0.000 0.577 298 I N 2.242 122.863 120.570 0.085 0.000 2.598 298 I HA 0.133 4.295 4.170 -0.013 0.000 0.284 298 I C 1.367 177.510 176.117 0.043 0.000 1.140 298 I CA 0.481 61.820 61.300 0.066 0.000 1.420 298 I CB 0.933 38.976 38.000 0.072 0.000 1.387 298 I HN 0.585 nan 8.210 nan 0.000 0.553 299 Q N 4.632 124.452 119.800 0.034 0.000 2.514 299 Q HA 0.231 4.564 4.340 -0.013 0.000 0.191 299 Q C 0.044 176.051 176.000 0.012 0.000 0.968 299 Q CA 0.643 56.459 55.803 0.021 0.000 0.852 299 Q CB 0.116 28.867 28.738 0.022 0.000 1.051 299 Q HN 0.566 nan 8.270 nan 0.000 0.604 300 N N 1.279 119.987 118.700 0.013 0.000 2.419 300 N HA 0.346 5.079 4.740 -0.013 0.000 0.277 300 N C -0.513 174.999 175.510 0.003 0.000 1.006 300 N CA -0.074 52.978 53.050 0.003 0.000 0.923 300 N CB 1.743 40.232 38.487 0.003 0.000 1.140 300 N HN 0.167 nan 8.380 nan 0.000 0.488 301 I N 3.281 123.846 120.570 -0.010 0.000 2.281 301 I HA 0.109 4.272 4.170 -0.013 0.000 0.293 301 I C 0.417 176.515 176.117 -0.031 0.000 1.085 301 I CA -0.556 60.738 61.300 -0.010 0.000 1.257 301 I CB 0.585 38.578 38.000 -0.013 0.000 1.430 301 I HN 0.215 nan 8.210 nan 0.000 0.489 302 L N 6.473 127.681 121.223 -0.026 0.000 2.485 302 L HA 0.113 4.445 4.340 -0.013 0.000 0.275 302 L C 0.562 177.385 176.870 -0.078 0.000 1.207 302 L CA 0.813 55.625 54.840 -0.047 0.000 0.855 302 L CB 0.366 42.401 42.059 -0.040 0.000 1.114 302 L HN 0.682 nan 8.230 nan 0.000 0.485 303 E N 3.700 123.811 120.200 -0.148 0.000 2.518 303 E HA 0.288 4.630 4.350 -0.013 0.000 0.240 303 E C -0.627 175.843 176.600 -0.217 0.000 0.996 303 E CA -0.485 55.709 56.400 -0.345 0.000 0.768 303 E CB 0.810 30.215 29.700 -0.490 0.000 1.329 303 E HN 0.446 nan 8.360 nan 0.000 0.408 304 I N 5.476 126.005 120.570 -0.068 0.000 2.668 304 I HA 0.048 4.210 4.170 -0.013 0.000 0.285 304 I C -1.741 174.313 176.117 -0.105 0.000 1.168 304 I CA -1.417 59.790 61.300 -0.154 0.000 1.424 304 I CB 0.242 38.104 38.000 -0.230 0.000 1.377 304 I HN 0.281 nan 8.210 nan 0.000 0.560 305 P HA 0.096 nan 4.420 nan 0.000 0.263 305 P C -0.385 176.971 177.300 0.093 0.000 1.247 305 P CA 0.191 63.302 63.100 0.018 0.000 0.876 305 P CB 0.230 31.981 31.700 0.085 0.000 0.928 306 L N 2.325 123.628 121.223 0.133 0.000 2.453 306 L HA 0.222 4.555 4.340 -0.013 0.000 0.261 306 L C 1.589 178.553 176.870 0.157 0.000 1.179 306 L CA -0.139 54.809 54.840 0.181 0.000 0.813 306 L CB 0.079 42.267 42.059 0.214 0.000 1.110 306 L HN 0.251 nan 8.230 nan 0.000 0.466 307 T N -0.062 114.594 114.554 0.171 0.000 2.860 307 T HA -0.020 4.322 4.350 -0.013 0.000 0.299 307 T C 0.898 175.624 174.700 0.045 0.000 1.045 307 T CA -0.491 61.684 62.100 0.124 0.000 1.071 307 T CB 0.611 69.585 68.868 0.176 0.000 0.985 307 T HN 0.584 nan 8.240 nan 0.000 0.537 308 D N 0.985 121.363 120.400 -0.037 0.000 2.104 308 D HA -0.139 4.494 4.640 -0.013 0.000 0.194 308 D C 1.877 178.110 176.300 -0.113 0.000 0.994 308 D CA 1.534 55.467 54.000 -0.112 0.000 0.830 308 D CB -0.075 40.597 40.800 -0.212 0.000 0.959 308 D HN 0.580 nan 8.370 nan 0.000 0.452 309 H N 1.162 120.224 119.070 -0.013 0.000 2.352 309 H HA -0.060 4.488 4.556 -0.013 0.000 0.299 309 H C 2.080 177.333 175.328 -0.124 0.000 1.097 309 H CA 1.045 57.066 56.048 -0.045 0.000 1.311 309 H CB -0.105 29.653 29.762 -0.007 0.000 1.377 309 H HN 0.405 nan 8.280 nan 0.000 0.504 310 E N 0.334 120.550 120.200 0.026 0.000 2.106 310 E HA -0.129 4.214 4.350 -0.013 0.000 0.192 310 E C 2.186 178.562 176.600 -0.373 0.000 0.984 310 E CA 0.376 56.668 56.400 -0.180 0.000 0.806 310 E CB 0.184 29.953 29.700 0.115 0.000 0.750 310 E HN 0.292 nan 8.360 nan 0.000 0.458 311 E N 1.198 121.316 120.200 -0.136 0.000 2.110 311 E HA -0.191 4.151 4.350 -0.013 0.000 0.193 311 E C 1.791 178.290 176.600 -0.169 0.000 0.988 311 E CA 0.996 57.336 56.400 -0.099 0.000 0.804 311 E CB 0.077 29.771 29.700 -0.009 0.000 0.745 311 E HN 0.371 nan 8.360 nan 0.000 0.458 312 E N -0.047 120.056 120.200 -0.161 0.000 2.051 312 E HA -0.108 4.235 4.350 -0.013 0.000 0.192 312 E C 2.215 178.675 176.600 -0.234 0.000 0.991 312 E CA 1.160 57.477 56.400 -0.138 0.000 0.799 312 E CB -0.086 29.573 29.700 -0.068 0.000 0.748 312 E HN 0.054 nan 8.360 nan 0.000 0.449 313 S N 0.912 116.365 115.700 -0.412 0.000 2.383 313 S HA -0.211 4.251 4.470 -0.013 0.000 0.229 313 S C 1.911 176.144 174.600 -0.611 0.000 1.030 313 S CA 1.411 59.260 58.200 -0.585 0.000 1.002 313 S CB -0.167 62.431 63.200 -1.005 0.000 0.829 313 S HN 0.175 nan 8.310 nan 0.000 0.467 314 M N 1.487 120.653 119.600 -0.725 0.000 2.123 314 M HA -0.030 4.443 4.480 -0.013 0.000 0.263 314 M C 2.007 178.233 176.300 -0.124 0.000 1.069 314 M CA 1.444 56.581 55.300 -0.270 0.000 1.133 314 M CB -0.530 31.956 32.600 -0.190 0.000 1.356 314 M HN 0.020 nan 8.290 nan 0.000 0.415 315 Q N 0.572 120.297 119.800 -0.126 0.000 2.030 315 Q HA -0.218 4.115 4.340 -0.013 0.000 0.204 315 Q C 2.202 178.169 176.000 -0.055 0.000 0.986 315 Q CA 1.887 57.652 55.803 -0.063 0.000 0.843 315 Q CB -0.591 28.114 28.738 -0.055 0.000 0.904 315 Q HN 0.593 nan 8.270 nan 0.000 0.420 316 K N 0.125 120.480 120.400 -0.074 0.000 2.063 316 K HA -0.115 4.197 4.320 -0.013 0.000 0.208 316 K C 2.336 178.920 176.600 -0.026 0.000 1.048 316 K CA 1.326 57.585 56.287 -0.047 0.000 0.928 316 K CB -0.226 32.242 32.500 -0.053 0.000 0.713 316 K HN 0.061 nan 8.250 nan 0.000 0.442 317 S N 0.500 116.189 115.700 -0.019 0.000 2.356 317 S HA -0.157 4.305 4.470 -0.013 0.000 0.223 317 S C 2.059 176.664 174.600 0.009 0.000 1.032 317 S CA 1.326 59.539 58.200 0.022 0.000 1.005 317 S CB -0.192 63.059 63.200 0.085 0.000 0.867 317 S HN 0.376 nan 8.310 nan 0.000 0.449 318 A N 0.696 123.513 122.820 -0.004 0.000 1.858 318 A HA -0.070 4.242 4.320 -0.013 0.000 0.216 318 A C 2.440 180.012 177.584 -0.019 0.000 1.190 318 A CA 2.289 54.318 52.037 -0.014 0.000 0.617 318 A CB -1.644 17.345 19.000 -0.018 0.000 0.827 318 A HN 0.622 nan 8.150 nan 0.000 0.443 319 S N -0.717 114.971 115.700 -0.019 0.000 2.369 319 S HA -0.315 4.148 4.470 -0.013 0.000 0.225 319 S C 2.306 176.897 174.600 -0.016 0.000 1.043 319 S CA 2.102 60.292 58.200 -0.018 0.000 1.074 319 S CB -0.508 62.682 63.200 -0.016 0.000 0.962 319 S HN 0.655 nan 8.310 nan 0.000 0.433 320 Q N 0.654 120.447 119.800 -0.011 0.000 2.077 320 Q HA -0.159 4.174 4.340 -0.013 0.000 0.206 320 Q C 2.213 178.207 176.000 -0.009 0.000 0.989 320 Q CA 1.827 57.626 55.803 -0.007 0.000 0.853 320 Q CB -0.826 27.910 28.738 -0.002 0.000 0.907 320 Q HN 0.630 nan 8.270 nan 0.000 0.418 321 L N 0.811 122.029 121.223 -0.009 0.000 2.093 321 L HA -0.145 4.187 4.340 -0.013 0.000 0.208 321 L C 2.332 179.181 176.870 -0.035 0.000 1.085 321 L CA 2.091 56.923 54.840 -0.013 0.000 0.755 321 L CB -0.678 41.378 42.059 -0.005 0.000 0.904 321 L HN 0.246 nan 8.230 nan 0.000 0.435 322 K N 0.241 120.616 120.400 -0.043 0.000 2.057 322 K HA -0.247 4.066 4.320 -0.013 0.000 0.207 322 K C 2.273 178.849 176.600 -0.040 0.000 1.049 322 K CA 1.684 57.934 56.287 -0.061 0.000 0.931 322 K CB -0.045 32.425 32.500 -0.051 0.000 0.714 322 K HN 0.259 nan 8.250 nan 0.000 0.440 323 K N 0.388 120.775 120.400 -0.022 0.000 2.009 323 K HA -0.148 4.164 4.320 -0.013 0.000 0.210 323 K C 1.829 178.424 176.600 -0.008 0.000 1.049 323 K CA 1.776 58.056 56.287 -0.011 0.000 0.929 323 K CB -0.074 32.421 32.500 -0.008 0.000 0.714 323 K HN 0.003 nan 8.250 nan 0.000 0.440 324 V N 2.098 122.006 119.914 -0.010 0.000 2.332 324 V HA -0.274 3.838 4.120 -0.013 0.000 0.248 324 V C 2.454 178.548 176.094 0.000 0.000 1.055 324 V CA 1.389 63.685 62.300 -0.008 0.000 1.038 324 V CB -0.561 31.258 31.823 -0.006 0.000 0.651 324 V HN 0.414 nan 8.190 nan 0.000 0.450 325 L N 0.151 121.369 121.223 -0.008 0.000 2.017 325 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 325 L C 2.526 179.449 176.870 0.088 0.000 1.073 325 L CA 2.606 57.452 54.840 0.010 0.000 0.745 325 L CB -1.466 40.495 42.059 -0.163 0.000 0.894 325 L HN 0.419 nan 8.230 nan 0.000 0.432 326 T N -0.088 114.486 114.554 0.032 0.000 2.622 326 T HA -0.204 4.139 4.350 -0.013 0.000 0.266 326 T C 1.460 176.207 174.700 0.079 0.000 1.047 326 T CA 1.855 63.993 62.100 0.064 0.000 1.159 326 T CB -0.290 68.596 68.868 0.030 0.000 0.863 326 T HN 0.306 nan 8.240 nan 0.000 0.422 327 D N 1.118 121.539 120.400 0.035 0.000 2.149 327 D HA -0.011 4.622 4.640 -0.013 0.000 0.198 327 D C 2.241 178.531 176.300 -0.016 0.000 0.990 327 D CA 1.096 55.103 54.000 0.011 0.000 0.839 327 D CB -0.435 40.362 40.800 -0.005 0.000 0.948 327 D HN 0.406 nan 8.370 nan 0.000 0.460 328 A N 0.185 122.985 122.820 -0.034 0.000 1.883 328 A HA -0.123 4.189 4.320 -0.013 0.000 0.217 328 A C 0.803 178.176 177.584 -0.351 0.000 1.186 328 A CA 0.884 52.804 52.037 -0.195 0.000 0.624 328 A CB -0.641 18.232 19.000 -0.212 0.000 0.822 328 A HN 0.193 nan 8.150 nan 0.000 0.444 329 F N -0.090 119.872 119.950 0.020 0.000 2.425 329 F HA 0.615 5.134 4.527 -0.013 0.000 0.354 329 F C 0.526 176.347 175.800 0.034 0.000 1.162 329 F CA 0.599 58.625 58.000 0.043 0.000 1.250 329 F CB 0.290 39.343 39.000 0.088 0.000 1.579 329 F HN 0.425 nan 8.300 nan 0.000 0.589 330 A N 0.000 122.867 122.820 0.078 0.000 2.254 330 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 330 A CA 0.000 52.073 52.037 0.060 0.000 0.836 330 A CB 0.000 19.034 19.000 0.056 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486