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 1qus_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQX XXXXXXXXXG PNGAWLRYRK KFITPDNVQN GVVFWNQYED DATA SEQUENCE ALNRAWQVYG VPPEIIVGII GVETRWGRVM GKTRILDALA TLSFNYPRRA DATA SEQUENCE EYFSGELETF LLMARDEQDD PLNLKGSFAG AMGYGQFMPS SYKQYAVDFS DATA SEQUENCE GDGHINLWDP VDAIGSVANY FKAHGWVKGD QVAVMANGQA PGLPNGFKTK DATA SEQUENCE YSISQLAAAG LTPQQPLGNH QQASLLRLDV GTGYQYWYGL PNFYTITRYN DATA SEQUENCE HSTHYAMAVW QLGQAVALAR VQ 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.294 176.300 -0.009 0.000 1.140 40 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 40 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 41 V N 3.552 123.460 119.914 -0.010 0.000 2.479 41 V HA 0.487 4.612 4.120 0.009 0.000 0.281 41 V C -0.588 175.490 176.094 -0.028 0.000 1.031 41 V CA -0.009 62.280 62.300 -0.018 0.000 1.038 41 V CB 0.737 32.551 31.823 -0.015 0.000 0.981 41 V HN 0.662 nan 8.190 nan 0.000 0.478 42 E N 8.127 128.304 120.200 -0.039 0.000 2.070 42 E HA 0.299 4.655 4.350 0.009 0.000 0.261 42 E C -1.827 174.711 176.600 -0.103 0.000 0.926 42 E CA -1.598 54.770 56.400 -0.055 0.000 0.760 42 E CB 1.440 31.118 29.700 -0.038 0.000 1.133 42 E HN 0.646 nan 8.360 nan 0.000 0.420 43 P HA -0.119 nan 4.420 nan 0.000 0.217 43 P C -0.199 176.861 177.300 -0.400 0.000 1.151 43 P CA 0.523 63.395 63.100 -0.380 0.000 0.828 43 P CB 0.367 31.692 31.700 -0.626 0.000 0.788 44 Q N -1.842 117.809 119.800 -0.248 0.000 2.453 44 Q HA -0.270 4.076 4.340 0.009 0.000 0.294 44 Q C 0.652 176.598 176.000 -0.091 0.000 1.295 44 Q CA 0.158 55.889 55.803 -0.121 0.000 0.853 44 Q CB -1.809 26.889 28.738 -0.068 0.000 1.193 44 Q HN 0.576 nan 8.270 nan 0.000 0.461 45 H N 0.537 119.615 119.070 0.012 0.000 2.422 45 H HA -0.114 4.448 4.556 0.009 0.000 0.298 45 H C 1.929 177.264 175.328 0.012 0.000 1.098 45 H CA 1.814 57.869 56.048 0.012 0.000 1.315 45 H CB 0.046 29.813 29.762 0.009 0.000 1.382 45 H HN 0.662 nan 8.280 nan 0.000 0.523 46 N N 1.072 119.848 118.700 0.127 0.000 2.515 46 N HA -0.059 4.686 4.740 0.009 0.000 0.185 46 N C 0.405 175.943 175.510 0.047 0.000 1.109 46 N CA 0.142 53.237 53.050 0.074 0.000 0.903 46 N CB -0.431 38.091 38.487 0.059 0.000 0.969 46 N HN -0.024 nan 8.380 nan 0.000 0.450 47 V N 1.976 121.913 119.914 0.038 0.000 2.223 47 V HA 0.182 4.307 4.120 0.009 0.000 0.249 47 V C 0.984 177.098 176.094 0.033 0.000 1.233 47 V CA 0.014 62.331 62.300 0.028 0.000 1.131 47 V CB 0.069 31.902 31.823 0.016 0.000 1.298 47 V HN 0.253 nan 8.190 nan 0.000 0.498 48 M N 1.943 121.563 119.600 0.034 0.000 2.428 48 M HA 0.267 4.753 4.480 0.009 0.000 0.239 48 M C 0.394 176.710 176.300 0.027 0.000 1.121 48 M CA 0.568 55.888 55.300 0.033 0.000 1.019 48 M CB 0.231 32.850 32.600 0.032 0.000 1.485 48 M HN 0.521 nan 8.290 nan 0.000 0.484 49 Q N 1.717 121.532 119.800 0.026 0.000 2.347 49 Q HA 0.454 4.799 4.340 0.009 0.000 0.265 49 Q C -0.500 175.517 176.000 0.028 0.000 1.024 49 Q CA -0.300 55.517 55.803 0.024 0.000 0.731 49 Q CB 2.232 30.982 28.738 0.019 0.000 1.245 49 Q HN 0.372 nan 8.270 nan 0.000 0.472 50 M N -0.279 119.342 119.600 0.035 0.000 2.255 50 M HA 0.680 5.165 4.480 0.009 0.000 0.336 50 M C 0.266 176.592 176.300 0.044 0.000 1.135 50 M CA -0.211 55.116 55.300 0.045 0.000 1.145 50 M CB 0.666 33.303 32.600 0.061 0.000 1.473 50 M HN 0.460 nan 8.290 nan 0.000 0.462 51 G N 0.197 109.024 108.800 0.044 0.000 2.641 51 G HA2 0.741 4.706 3.960 0.009 0.000 0.239 51 G HA3 0.741 4.706 3.960 0.009 0.000 0.239 51 G C -0.015 174.913 174.900 0.047 0.000 1.402 51 G CA -0.574 44.547 45.100 0.035 0.000 1.046 51 G HN 1.410 nan 8.290 nan 0.000 0.565 52 G N -1.125 107.689 108.800 0.024 0.000 2.698 52 G HA2 -0.159 3.807 3.960 0.009 0.000 0.225 52 G HA3 -0.159 3.807 3.960 0.009 0.000 0.225 52 G C 0.300 175.172 174.900 -0.047 0.000 1.345 52 G CA 0.429 45.537 45.100 0.013 0.000 0.871 52 G HN 0.537 nan 8.290 nan 0.000 0.540 53 D N -0.457 119.855 120.400 -0.146 0.000 2.263 53 D HA 0.033 4.679 4.640 0.009 0.000 0.208 53 D C 1.751 177.731 176.300 -0.534 0.000 0.971 53 D CA 1.430 55.193 54.000 -0.395 0.000 0.867 53 D CB -0.130 40.288 40.800 -0.637 0.000 0.929 53 D HN 0.299 nan 8.370 nan 0.000 0.492 54 F N -0.309 119.660 119.950 0.031 0.000 2.668 54 F HA 0.432 4.964 4.527 0.008 0.000 0.301 54 F C 1.878 177.665 175.800 -0.022 0.000 1.106 54 F CA -0.569 57.443 58.000 0.021 0.000 1.289 54 F CB -0.202 38.837 39.000 0.065 0.000 1.006 54 F HN -0.160 nan 8.300 nan 0.000 0.535 55 A N 0.654 123.524 122.820 0.084 0.000 1.884 55 A HA -0.220 4.106 4.320 0.009 0.000 0.219 55 A C 1.627 179.230 177.584 0.031 0.000 1.197 55 A CA 1.903 53.970 52.037 0.049 0.000 0.637 55 A CB -0.456 18.555 19.000 0.019 0.000 0.827 55 A HN 0.356 nan 8.150 nan 0.000 0.450 56 N N 0.233 118.947 118.700 0.022 0.000 2.538 56 N HA 0.066 4.812 4.740 0.009 0.000 0.291 56 N C -0.893 174.627 175.510 0.017 0.000 1.323 56 N CA -0.112 52.946 53.050 0.013 0.000 0.934 56 N CB 0.137 38.628 38.487 0.006 0.000 1.255 56 N HN 0.403 nan 8.380 nan 0.000 0.509 57 N N 1.633 120.346 118.700 0.022 0.000 2.469 57 N HA 0.243 4.988 4.740 0.009 0.000 0.253 57 N C -1.907 173.574 175.510 -0.048 0.000 0.970 57 N CA -1.629 51.432 53.050 0.018 0.000 0.940 57 N CB 2.200 40.742 38.487 0.091 0.000 1.128 57 N HN -0.073 nan 8.380 nan 0.000 0.503 58 P HA -0.052 nan 4.420 nan 0.000 0.216 58 P C 0.862 178.126 177.300 -0.061 0.000 1.150 58 P CA 0.968 64.050 63.100 -0.030 0.000 0.837 58 P CB 0.469 32.170 31.700 0.001 0.000 0.786 59 N N -0.254 118.408 118.700 -0.062 0.000 2.120 59 N HA -0.127 4.619 4.740 0.009 0.000 0.188 59 N C 1.734 177.020 175.510 -0.372 0.000 1.024 59 N CA 1.641 54.656 53.050 -0.057 0.000 0.852 59 N CB -0.928 37.632 38.487 0.122 0.000 1.003 59 N HN 0.085 nan 8.380 nan 0.000 0.424 60 A N 1.376 123.701 122.820 -0.825 0.000 1.930 60 A HA -0.130 4.195 4.320 0.009 0.000 0.217 60 A C 2.188 179.544 177.584 -0.381 0.000 1.175 60 A CA 1.069 52.370 52.037 -1.227 0.000 0.627 60 A CB -0.302 18.105 19.000 -0.989 0.000 0.815 60 A HN 0.153 nan 8.150 nan 0.000 0.443 61 Q N -0.169 119.508 119.800 -0.206 0.000 2.050 61 Q HA -0.206 4.140 4.340 0.009 0.000 0.202 61 Q C 2.174 178.153 176.000 -0.036 0.000 0.980 61 Q CA 1.860 57.616 55.803 -0.078 0.000 0.840 61 Q CB -0.504 28.204 28.738 -0.049 0.000 0.898 61 Q HN 0.831 nan 8.270 nan 0.000 0.424 62 Q N -0.582 119.204 119.800 -0.023 0.000 2.124 62 Q HA -0.134 4.211 4.340 0.009 0.000 0.202 62 Q C 1.873 177.900 176.000 0.045 0.000 0.977 62 Q CA 1.139 56.951 55.803 0.016 0.000 0.850 62 Q CB -0.228 28.534 28.738 0.041 0.000 0.901 62 Q HN 0.272 nan 8.270 nan 0.000 0.429 63 F N 1.101 121.021 119.950 -0.051 0.000 2.134 63 F HA -0.182 4.351 4.527 0.010 0.000 0.299 63 F C 1.834 177.626 175.800 -0.013 0.000 1.097 63 F CA 1.184 59.197 58.000 0.021 0.000 1.264 63 F CB -0.073 39.025 39.000 0.163 0.000 1.001 63 F HN -0.049 nan 8.300 nan 0.000 0.479 64 I N 0.276 120.860 120.570 0.024 0.000 2.163 64 I HA -0.331 3.844 4.170 0.009 0.000 0.243 64 I C 2.067 178.115 176.117 -0.115 0.000 1.085 64 I CA 1.612 62.883 61.300 -0.048 0.000 1.347 64 I CB -0.657 37.362 38.000 0.032 0.000 1.044 64 I HN 0.092 nan 8.210 nan 0.000 0.408 65 D N 0.845 121.199 120.400 -0.076 0.000 2.123 65 D HA -0.237 4.408 4.640 0.009 0.000 0.196 65 D C 2.073 178.305 176.300 -0.112 0.000 0.992 65 D CA 1.325 55.285 54.000 -0.066 0.000 0.833 65 D CB -0.231 40.545 40.800 -0.040 0.000 0.954 65 D HN 0.302 nan 8.370 nan 0.000 0.455 66 K N -0.127 120.169 120.400 -0.173 0.000 2.026 66 K HA -0.119 4.206 4.320 0.009 0.000 0.208 66 K C 2.004 178.447 176.600 -0.261 0.000 1.048 66 K CA 1.004 57.164 56.287 -0.211 0.000 0.929 66 K CB 0.044 32.405 32.500 -0.233 0.000 0.713 66 K HN -0.049 nan 8.250 nan 0.000 0.439 67 M N 0.600 119.964 119.600 -0.393 0.000 2.159 67 M HA -0.119 4.366 4.480 0.009 0.000 0.263 67 M C 2.237 178.507 176.300 -0.051 0.000 1.063 67 M CA 1.095 56.188 55.300 -0.345 0.000 1.110 67 M CB -0.664 31.505 32.600 -0.719 0.000 1.374 67 M HN 0.037 nan 8.290 nan 0.000 0.411 68 V N 1.010 120.906 119.914 -0.029 0.000 2.270 68 V HA -0.238 3.887 4.120 0.009 0.000 0.245 68 V C 2.409 178.516 176.094 0.020 0.000 1.043 68 V CA 1.859 64.197 62.300 0.063 0.000 1.014 68 V CB -0.863 30.984 31.823 0.040 0.000 0.645 68 V HN 0.537 nan 8.190 nan 0.000 0.447 69 N N 0.468 119.143 118.700 -0.041 0.000 2.058 69 N HA -0.229 4.517 4.740 0.009 0.000 0.191 69 N C 2.014 177.462 175.510 -0.104 0.000 1.037 69 N CA 2.062 55.076 53.050 -0.060 0.000 0.848 69 N CB -0.036 38.408 38.487 -0.071 0.000 1.021 69 N HN 0.483 nan 8.380 nan 0.000 0.422 70 K N -0.871 119.408 120.400 -0.201 0.000 2.137 70 K HA -0.049 4.276 4.320 0.009 0.000 0.202 70 K C 0.830 177.135 176.600 -0.491 0.000 1.052 70 K CA 0.885 56.933 56.287 -0.398 0.000 0.961 70 K CB 0.072 32.221 32.500 -0.585 0.000 0.741 70 K HN 0.338 nan 8.250 nan 0.000 0.452 71 H N -1.495 117.614 119.070 0.065 0.000 2.784 71 H HA 0.208 4.769 4.556 0.010 0.000 0.273 71 H C 0.594 176.051 175.328 0.214 0.000 1.112 71 H CA 0.536 56.684 56.048 0.167 0.000 1.162 71 H CB 1.278 31.196 29.762 0.261 0.000 1.586 71 H HN 0.473 nan 8.280 nan 0.000 0.548 72 G N 1.363 110.288 108.800 0.208 0.000 2.179 72 G HA2 -0.301 3.665 3.960 0.009 0.000 0.257 72 G HA3 -0.301 3.665 3.960 0.009 0.000 0.257 72 G C -0.113 174.870 174.900 0.139 0.000 1.010 72 G CA -0.050 45.130 45.100 0.133 0.000 0.736 72 G HN 0.177 nan 8.290 nan 0.000 0.513 73 F N 0.423 120.392 119.950 0.032 0.000 2.444 73 F HA 0.452 4.984 4.527 0.008 0.000 0.331 73 F C 0.966 176.775 175.800 0.016 0.000 1.167 73 F CA -0.207 57.808 58.000 0.025 0.000 1.262 73 F CB 0.740 39.754 39.000 0.023 0.000 1.196 73 F HN 0.152 nan 8.300 nan 0.000 0.583 74 D N 0.826 121.316 120.400 0.150 0.000 2.232 74 D HA 0.216 4.862 4.640 0.009 0.000 0.242 74 D C 1.167 177.543 176.300 0.126 0.000 1.093 74 D CA -0.406 53.652 54.000 0.097 0.000 0.845 74 D CB 0.897 41.718 40.800 0.036 0.000 1.124 74 D HN 0.494 nan 8.370 nan 0.000 0.467 75 R N 2.564 123.123 120.500 0.099 0.000 2.096 75 R HA -0.265 4.080 4.340 0.009 0.000 0.240 75 R C 1.342 177.689 176.300 0.079 0.000 1.139 75 R CA 1.826 57.978 56.100 0.088 0.000 0.952 75 R CB 0.039 30.379 30.300 0.067 0.000 0.854 75 R HN 0.501 nan 8.270 nan 0.000 0.436 76 Q N 0.322 120.156 119.800 0.057 0.000 2.119 76 Q HA -0.131 4.215 4.340 0.009 0.000 0.201 76 Q C 2.135 178.168 176.000 0.055 0.000 0.972 76 Q CA 1.837 57.665 55.803 0.042 0.000 0.847 76 Q CB -0.026 28.717 28.738 0.008 0.000 0.903 76 Q HN 0.511 nan 8.270 nan 0.000 0.433 77 Q N -0.556 119.281 119.800 0.062 0.000 2.050 77 Q HA -0.143 4.202 4.340 0.009 0.000 0.202 77 Q C 1.853 177.925 176.000 0.119 0.000 0.980 77 Q CA 1.050 56.896 55.803 0.072 0.000 0.840 77 Q CB -0.195 28.578 28.738 0.057 0.000 0.898 77 Q HN 0.259 nan 8.270 nan 0.000 0.424 78 L N 1.030 122.351 121.223 0.164 0.000 2.093 78 L HA -0.183 4.162 4.340 0.009 0.000 0.208 78 L C 2.029 178.989 176.870 0.150 0.000 1.085 78 L CA 1.758 56.717 54.840 0.199 0.000 0.755 78 L CB -0.410 41.784 42.059 0.226 0.000 0.904 78 L HN 0.186 nan 8.230 nan 0.000 0.435 79 Q N -0.737 119.132 119.800 0.114 0.000 2.124 79 Q HA -0.228 4.117 4.340 0.009 0.000 0.202 79 Q C 2.048 178.104 176.000 0.093 0.000 0.977 79 Q CA 1.822 57.682 55.803 0.095 0.000 0.850 79 Q CB -0.103 28.677 28.738 0.070 0.000 0.901 79 Q HN 0.628 nan 8.270 nan 0.000 0.429 80 E N 0.134 120.385 120.200 0.085 0.000 2.106 80 E HA -0.172 4.183 4.350 0.009 0.000 0.192 80 E C 1.934 178.588 176.600 0.090 0.000 0.984 80 E CA 0.683 57.127 56.400 0.075 0.000 0.806 80 E CB 0.102 29.837 29.700 0.058 0.000 0.750 80 E HN 0.274 nan 8.360 nan 0.000 0.458 81 I N 0.887 121.523 120.570 0.109 0.000 2.163 81 I HA -0.224 3.951 4.170 0.009 0.000 0.240 81 I C 2.346 178.545 176.117 0.136 0.000 1.081 81 I CA 1.300 62.673 61.300 0.122 0.000 1.353 81 I CB -0.953 37.135 38.000 0.147 0.000 1.054 81 I HN 0.176 nan 8.210 nan 0.000 0.407 82 L N 0.056 121.369 121.223 0.150 0.000 2.275 82 L HA -0.123 4.222 4.340 0.009 0.000 0.215 82 L C 2.426 179.418 176.870 0.204 0.000 1.119 82 L CA 0.646 55.589 54.840 0.171 0.000 0.790 82 L CB -0.523 41.634 42.059 0.163 0.000 0.919 82 L HN 0.150 nan 8.230 nan 0.000 0.443 83 S N -0.511 115.280 115.700 0.152 0.000 2.447 83 S HA -0.154 4.322 4.470 0.009 0.000 0.233 83 S C 1.797 176.473 174.600 0.126 0.000 1.006 83 S CA 0.984 59.264 58.200 0.133 0.000 0.957 83 S CB -0.060 63.193 63.200 0.088 0.000 0.773 83 S HN 0.522 nan 8.310 nan 0.000 0.507 84 Q N 0.400 120.275 119.800 0.125 0.000 2.408 84 Q HA 0.329 4.675 4.340 0.009 0.000 0.205 84 Q C 0.604 176.683 176.000 0.131 0.000 0.919 84 Q CA -0.054 55.810 55.803 0.103 0.000 0.932 84 Q CB 0.126 28.913 28.738 0.082 0.000 1.058 84 Q HN 0.451 nan 8.270 nan 0.000 0.517 85 A N 1.711 124.653 122.820 0.203 0.000 2.462 85 A HA 0.194 4.519 4.320 0.009 0.000 0.243 85 A C -0.341 177.448 177.584 0.342 0.000 1.076 85 A CA 0.070 52.266 52.037 0.265 0.000 0.773 85 A CB 0.291 19.452 19.000 0.268 0.000 1.010 85 A HN 0.070 nan 8.150 nan 0.000 0.493 86 K N 1.260 121.802 120.400 0.236 0.000 2.164 86 K HA 0.380 4.706 4.320 0.009 0.000 0.258 86 K C -0.093 176.546 176.600 0.066 0.000 0.951 86 K CA -0.591 55.738 56.287 0.070 0.000 0.844 86 K CB 1.941 34.443 32.500 0.003 0.000 1.099 86 K HN 0.692 nan 8.250 nan 0.000 0.435 87 R N 4.091 124.452 120.500 -0.232 0.000 2.220 87 R HA 0.190 4.536 4.340 0.009 0.000 0.340 87 R C -0.922 175.297 176.300 -0.135 0.000 1.076 87 R CA -0.330 55.647 56.100 -0.206 0.000 0.920 87 R CB 0.075 30.081 30.300 -0.490 0.000 1.062 87 R HN 0.545 nan 8.270 nan 0.000 0.469 88 L N 5.393 126.545 121.223 -0.117 0.000 2.255 88 L HA 0.164 4.510 4.340 0.009 0.000 0.289 88 L C 0.854 177.606 176.870 -0.197 0.000 1.046 88 L CA -0.661 54.070 54.840 -0.182 0.000 0.816 88 L CB 1.489 43.383 42.059 -0.273 0.000 1.197 88 L HN 0.605 nan 8.230 nan 0.000 0.427 89 D N 0.938 121.250 120.400 -0.147 0.000 2.149 89 D HA -0.174 4.471 4.640 0.009 0.000 0.198 89 D C 2.069 178.283 176.300 -0.143 0.000 0.990 89 D CA 1.827 55.759 54.000 -0.114 0.000 0.839 89 D CB 0.199 40.956 40.800 -0.072 0.000 0.948 89 D HN 0.690 nan 8.370 nan 0.000 0.460 90 S N 0.439 116.026 115.700 -0.188 0.000 2.382 90 S HA -0.126 4.349 4.470 0.009 0.000 0.228 90 S C 2.289 176.671 174.600 -0.362 0.000 1.027 90 S CA 0.888 58.974 58.200 -0.189 0.000 0.991 90 S CB -0.726 62.385 63.200 -0.148 0.000 0.823 90 S HN 0.093 nan 8.310 nan 0.000 0.469 91 V N 2.075 121.617 119.914 -0.621 0.000 2.427 91 V HA -0.080 4.045 4.120 0.009 0.000 0.248 91 V C 2.515 178.378 176.094 -0.384 0.000 1.051 91 V CA 1.638 63.560 62.300 -0.629 0.000 1.048 91 V CB -0.806 30.645 31.823 -0.620 0.000 0.666 91 V HN 0.469 nan 8.190 nan 0.000 0.456 92 L N -0.710 120.335 121.223 -0.296 0.000 2.072 92 L HA -0.118 4.228 4.340 0.009 0.000 0.205 92 L C 2.777 179.579 176.870 -0.114 0.000 1.079 92 L CA 1.508 56.211 54.840 -0.229 0.000 0.752 92 L CB -0.613 41.399 42.059 -0.078 0.000 0.906 92 L HN 0.215 nan 8.230 nan 0.000 0.436 93 R N -0.211 120.251 120.500 -0.064 0.000 2.081 93 R HA -0.180 4.165 4.340 0.009 0.000 0.235 93 R C 2.223 178.532 176.300 0.015 0.000 1.131 93 R CA 1.241 57.341 56.100 -0.000 0.000 0.960 93 R CB -0.572 29.737 30.300 0.014 0.000 0.856 93 R HN 0.173 nan 8.270 nan 0.000 0.436 94 L N 0.455 121.692 121.223 0.022 0.000 2.093 94 L HA -0.093 4.253 4.340 0.009 0.000 0.208 94 L C 2.263 179.138 176.870 0.008 0.000 1.085 94 L CA 1.514 56.395 54.840 0.068 0.000 0.755 94 L CB -0.259 41.934 42.059 0.222 0.000 0.904 94 L HN 0.092 nan 8.230 nan 0.000 0.435 95 M N -0.914 118.627 119.600 -0.099 0.000 2.296 95 M HA -0.134 4.351 4.480 0.009 0.000 0.265 95 M C 1.610 177.926 176.300 0.028 0.000 1.064 95 M CA 1.456 56.673 55.300 -0.140 0.000 1.109 95 M CB -0.502 31.780 32.600 -0.529 0.000 1.396 95 M HN 0.199 nan 8.290 nan 0.000 0.430 96 D N -0.349 120.093 120.400 0.070 0.000 2.162 96 D HA -0.052 4.593 4.640 0.009 0.000 0.203 96 D C 1.379 177.735 176.300 0.094 0.000 0.967 96 D CA 1.025 55.115 54.000 0.149 0.000 0.840 96 D CB -0.419 40.468 40.800 0.145 0.000 0.972 96 D HN 0.544 nan 8.370 nan 0.000 0.482 97 N N 0.298 119.038 118.700 0.066 0.000 2.519 97 N HA -0.093 4.652 4.740 0.009 0.000 0.186 97 N C 0.791 176.336 175.510 0.058 0.000 1.062 97 N CA 0.361 53.445 53.050 0.057 0.000 0.910 97 N CB 0.237 38.755 38.487 0.051 0.000 0.958 97 N HN 0.452 nan 8.380 nan 0.000 0.445 110 P HA 0.213 nan 4.420 nan 0.000 0.267 110 P C -0.199 177.064 177.300 -0.061 0.000 1.209 110 P CA -0.226 62.743 63.100 -0.219 0.000 0.763 110 P CB 1.104 32.480 31.700 -0.541 0.000 0.816 111 N N 0.964 119.668 118.700 0.008 0.000 2.170 111 N HA 0.239 4.985 4.740 0.009 0.000 0.222 111 N C 0.959 176.491 175.510 0.037 0.000 1.218 111 N CA 0.087 53.154 53.050 0.029 0.000 0.889 111 N CB 0.139 38.659 38.487 0.056 0.000 1.083 111 N HN 0.599 nan 8.380 nan 0.000 0.520 112 G N -0.543 108.283 108.800 0.043 0.000 2.149 112 G HA2 -0.236 3.730 3.960 0.009 0.000 0.235 112 G HA3 -0.236 3.730 3.960 0.009 0.000 0.235 112 G C 1.063 176.022 174.900 0.099 0.000 1.018 112 G CA 0.290 45.424 45.100 0.058 0.000 0.728 112 G HN 0.715 nan 8.290 nan 0.000 0.508 113 A N 0.232 123.155 122.820 0.171 0.000 1.873 113 A HA -0.090 4.235 4.320 0.009 0.000 0.218 113 A C 2.107 179.831 177.584 0.233 0.000 1.193 113 A CA 2.290 54.472 52.037 0.242 0.000 0.629 113 A CB -0.884 18.322 19.000 0.343 0.000 0.826 113 A HN 1.396 nan 8.150 nan 0.000 0.447 114 W N 0.670 121.996 121.300 0.044 0.000 2.358 114 W HA -0.157 4.510 4.660 0.012 0.000 0.303 114 W C 1.592 178.082 176.519 -0.048 0.000 1.208 114 W CA 1.496 58.736 57.345 -0.175 0.000 1.274 114 W CB -0.274 29.168 29.460 -0.031 0.000 1.138 114 W HN 0.307 nan 8.180 nan 0.000 0.515 115 L N 0.798 121.886 121.223 -0.226 0.000 2.042 115 L HA -0.249 4.096 4.340 0.009 0.000 0.210 115 L C 2.863 179.555 176.870 -0.298 0.000 1.076 115 L CA 1.601 56.237 54.840 -0.339 0.000 0.749 115 L CB -0.913 41.072 42.059 -0.124 0.000 0.893 115 L HN -0.043 nan 8.230 nan 0.000 0.432 116 R N -1.218 119.192 120.500 -0.150 0.000 2.092 116 R HA -0.195 4.151 4.340 0.009 0.000 0.231 116 R C 2.294 178.507 176.300 -0.145 0.000 1.119 116 R CA 1.573 57.605 56.100 -0.112 0.000 0.970 116 R CB -0.449 29.839 30.300 -0.020 0.000 0.864 116 R HN 0.283 nan 8.270 nan 0.000 0.440 117 Y N 1.469 121.623 120.300 -0.242 0.000 2.163 117 Y HA -0.184 4.374 4.550 0.014 0.000 0.288 117 Y C 2.623 178.359 175.900 -0.273 0.000 1.136 117 Y CA 1.482 59.477 58.100 -0.175 0.000 1.147 117 Y CB -0.069 38.326 38.460 -0.108 0.000 0.987 117 Y HN -0.129 nan 8.280 nan 0.000 0.509 118 R N 1.201 121.388 120.500 -0.521 0.000 2.083 118 R HA -0.209 4.136 4.340 0.009 0.000 0.237 118 R C 2.184 178.287 176.300 -0.330 0.000 1.137 118 R CA 2.224 57.950 56.100 -0.624 0.000 0.951 118 R CB -0.329 29.247 30.300 -1.207 0.000 0.851 118 R HN 0.489 nan 8.270 nan 0.000 0.434 119 K N 0.213 120.412 120.400 -0.334 0.000 2.515 119 K HA -0.110 4.216 4.320 0.009 0.000 0.196 119 K C 1.384 177.804 176.600 -0.301 0.000 1.038 119 K CA 1.272 57.409 56.287 -0.251 0.000 0.967 119 K CB 0.061 32.439 32.500 -0.204 0.000 0.780 119 K HN 0.138 nan 8.250 nan 0.000 0.483 120 K N -0.257 119.864 120.400 -0.466 0.000 2.296 120 K HA 0.002 4.327 4.320 0.009 0.000 0.200 120 K C 0.804 176.868 176.600 -0.892 0.000 1.048 120 K CA 0.988 56.832 56.287 -0.739 0.000 0.966 120 K CB 0.049 31.876 32.500 -1.122 0.000 0.754 120 K HN 0.178 nan 8.250 nan 0.000 0.466 121 F N -0.313 119.493 119.950 -0.240 0.000 2.667 121 F HA 0.257 4.790 4.527 0.010 0.000 0.288 121 F C 0.774 176.516 175.800 -0.097 0.000 1.086 121 F CA -0.328 57.565 58.000 -0.179 0.000 1.297 121 F CB 0.502 39.381 39.000 -0.201 0.000 1.059 121 F HN -0.234 nan 8.300 nan 0.000 0.624 122 I N 2.425 123.029 120.570 0.057 0.000 2.268 122 I HA 0.227 4.402 4.170 0.009 0.000 0.290 122 I C -0.112 176.002 176.117 -0.005 0.000 1.125 122 I CA -0.192 61.134 61.300 0.042 0.000 1.236 122 I CB -0.395 37.622 38.000 0.028 0.000 1.469 122 I HN 0.063 nan 8.210 nan 0.000 0.512 123 T N 1.288 115.850 114.554 0.014 0.000 2.916 123 T HA 0.455 4.810 4.350 0.009 0.000 0.292 123 T C -2.222 172.488 174.700 0.018 0.000 1.064 123 T CA -1.998 60.097 62.100 -0.007 0.000 1.011 123 T CB 2.309 71.160 68.868 -0.028 0.000 1.152 123 T HN -0.023 nan 8.240 nan 0.000 0.510 124 P HA -0.086 nan 4.420 nan 0.000 0.215 124 P C 1.051 178.362 177.300 0.018 0.000 1.157 124 P CA 1.179 64.283 63.100 0.006 0.000 0.874 124 P CB -0.000 31.697 31.700 -0.006 0.000 0.790 125 D N -1.387 119.026 120.400 0.022 0.000 2.104 125 D HA -0.177 4.469 4.640 0.009 0.000 0.194 125 D C 1.796 178.147 176.300 0.086 0.000 0.994 125 D CA 1.309 55.332 54.000 0.039 0.000 0.830 125 D CB -0.549 40.270 40.800 0.032 0.000 0.959 125 D HN -0.082 nan 8.370 nan 0.000 0.452 126 N N -0.424 118.353 118.700 0.128 0.000 2.084 126 N HA -0.111 4.635 4.740 0.009 0.000 0.190 126 N C 1.946 177.602 175.510 0.242 0.000 1.030 126 N CA 0.816 54.035 53.050 0.281 0.000 0.849 126 N CB -0.454 38.192 38.487 0.266 0.000 1.012 126 N HN 0.126 nan 8.380 nan 0.000 0.423 127 V N 1.400 121.394 119.914 0.133 0.000 2.343 127 V HA -0.237 3.888 4.120 0.009 0.000 0.247 127 V C 2.240 178.315 176.094 -0.032 0.000 1.051 127 V CA 1.590 63.930 62.300 0.067 0.000 1.036 127 V CB -0.554 31.296 31.823 0.045 0.000 0.654 127 V HN 0.338 nan 8.190 nan 0.000 0.451 128 Q N -0.128 119.657 119.800 -0.026 0.000 2.084 128 Q HA -0.187 4.158 4.340 0.009 0.000 0.202 128 Q C 2.205 178.140 176.000 -0.108 0.000 0.978 128 Q CA 1.695 57.463 55.803 -0.057 0.000 0.844 128 Q CB -0.242 28.480 28.738 -0.028 0.000 0.898 128 Q HN 0.596 nan 8.270 nan 0.000 0.426 129 N N -0.129 118.505 118.700 -0.111 0.000 2.244 129 N HA -0.086 4.659 4.740 0.009 0.000 0.183 129 N C 1.686 176.819 175.510 -0.628 0.000 1.016 129 N CA 1.264 54.203 53.050 -0.185 0.000 0.866 129 N CB -0.486 38.023 38.487 0.037 0.000 0.980 129 N HN 0.335 nan 8.380 nan 0.000 0.430 130 G N 0.521 108.760 108.800 -0.934 0.000 2.408 130 G HA2 -0.160 3.806 3.960 0.009 0.000 0.217 130 G HA3 -0.160 3.806 3.960 0.009 0.000 0.217 130 G C 1.674 176.337 174.900 -0.395 0.000 1.150 130 G CA 0.624 44.993 45.100 -1.218 0.000 0.776 130 G HN 0.184 nan 8.290 nan 0.000 0.542 131 V N 0.561 120.344 119.914 -0.218 0.000 2.343 131 V HA -0.168 3.957 4.120 0.009 0.000 0.247 131 V C 3.030 179.068 176.094 -0.092 0.000 1.051 131 V CA 1.454 63.678 62.300 -0.127 0.000 1.036 131 V CB -0.332 31.405 31.823 -0.143 0.000 0.654 131 V HN 0.248 nan 8.190 nan 0.000 0.451 132 V N -0.545 119.300 119.914 -0.115 0.000 2.343 132 V HA -0.283 3.842 4.120 0.009 0.000 0.247 132 V C 2.133 178.211 176.094 -0.028 0.000 1.051 132 V CA 2.524 64.781 62.300 -0.071 0.000 1.036 132 V CB -0.735 31.057 31.823 -0.052 0.000 0.654 132 V HN 0.590 nan 8.190 nan 0.000 0.451 133 F N -0.343 119.489 119.950 -0.197 0.000 2.113 133 F HA -0.205 4.325 4.527 0.006 0.000 0.297 133 F C 2.221 178.086 175.800 0.109 0.000 1.103 133 F CA 1.974 59.938 58.000 -0.059 0.000 1.248 133 F CB -0.382 38.406 39.000 -0.354 0.000 0.999 133 F HN 0.256 nan 8.300 nan 0.000 0.475 134 W N 2.058 123.355 121.300 -0.004 0.000 2.333 134 W HA -0.251 4.412 4.660 0.005 0.000 0.316 134 W C 2.096 178.540 176.519 -0.125 0.000 1.215 134 W CA 2.029 59.357 57.345 -0.028 0.000 1.278 134 W CB -1.192 28.265 29.460 -0.005 0.000 1.154 134 W HN 0.084 nan 8.180 nan 0.000 0.486 135 N N 0.233 119.013 118.700 0.134 0.000 2.120 135 N HA -0.223 4.523 4.740 0.009 0.000 0.188 135 N C 1.761 177.205 175.510 -0.111 0.000 1.024 135 N CA 1.893 54.940 53.050 -0.004 0.000 0.852 135 N CB -1.040 37.398 38.487 -0.081 0.000 1.003 135 N HN 0.434 nan 8.380 nan 0.000 0.424 136 Q N -0.581 119.064 119.800 -0.259 0.000 2.124 136 Q HA -0.110 4.235 4.340 0.009 0.000 0.202 136 Q C 0.215 175.757 176.000 -0.763 0.000 0.977 136 Q CA 1.295 56.768 55.803 -0.551 0.000 0.850 136 Q CB 0.058 28.346 28.738 -0.749 0.000 0.901 136 Q HN 0.436 nan 8.270 nan 0.000 0.429 137 Y N -0.154 119.979 120.300 -0.278 0.000 2.751 137 Y HA 0.217 4.770 4.550 0.005 0.000 0.289 137 Y C 1.143 176.967 175.900 -0.126 0.000 1.110 137 Y CA -0.336 57.598 58.100 -0.276 0.000 1.251 137 Y CB 0.176 38.298 38.460 -0.562 0.000 1.178 137 Y HN 0.226 nan 8.280 nan 0.000 0.540 138 E N 0.978 121.211 120.200 0.055 0.000 2.118 138 E HA -0.278 4.077 4.350 0.009 0.000 0.195 138 E C 1.546 178.226 176.600 0.133 0.000 0.992 138 E CA 1.864 58.361 56.400 0.161 0.000 0.804 138 E CB 0.157 29.976 29.700 0.198 0.000 0.741 138 E HN 0.587 nan 8.360 nan 0.000 0.458 139 D N -0.366 120.088 120.400 0.090 0.000 2.117 139 D HA -0.136 4.509 4.640 0.009 0.000 0.197 139 D C 1.848 178.219 176.300 0.118 0.000 0.987 139 D CA 1.672 55.725 54.000 0.090 0.000 0.829 139 D CB -0.130 40.698 40.800 0.047 0.000 0.961 139 D HN 0.264 nan 8.370 nan 0.000 0.460 140 A N 0.070 122.971 122.820 0.135 0.000 1.902 140 A HA -0.075 4.250 4.320 0.009 0.000 0.217 140 A C 2.391 180.138 177.584 0.272 0.000 1.181 140 A CA 1.079 53.251 52.037 0.225 0.000 0.623 140 A CB -0.874 18.256 19.000 0.217 0.000 0.818 140 A HN 0.371 nan 8.150 nan 0.000 0.443 141 L N -0.221 121.078 121.223 0.126 0.000 2.046 141 L HA -0.214 4.132 4.340 0.009 0.000 0.208 141 L C 2.309 179.265 176.870 0.144 0.000 1.077 141 L CA 1.274 56.128 54.840 0.023 0.000 0.747 141 L CB -0.629 41.315 42.059 -0.191 0.000 0.896 141 L HN 0.363 nan 8.230 nan 0.000 0.432 142 N N -0.003 118.828 118.700 0.218 0.000 2.188 142 N HA -0.185 4.561 4.740 0.009 0.000 0.184 142 N C 1.915 177.610 175.510 0.309 0.000 1.018 142 N CA 1.087 54.332 53.050 0.325 0.000 0.858 142 N CB -0.260 38.384 38.487 0.262 0.000 0.989 142 N HN 0.249 nan 8.380 nan 0.000 0.426 143 R N 0.655 121.318 120.500 0.273 0.000 2.092 143 R HA 0.039 4.385 4.340 0.009 0.000 0.231 143 R C 1.961 178.547 176.300 0.478 0.000 1.119 143 R CA 1.226 57.497 56.100 0.285 0.000 0.970 143 R CB -0.121 30.276 30.300 0.161 0.000 0.864 143 R HN 0.182 nan 8.270 nan 0.000 0.440 144 A N -0.160 122.976 122.820 0.525 0.000 1.930 144 A HA -0.176 4.149 4.320 0.009 0.000 0.217 144 A C 1.766 179.567 177.584 0.362 0.000 1.175 144 A CA 1.001 53.264 52.037 0.376 0.000 0.627 144 A CB -0.824 18.202 19.000 0.044 0.000 0.815 144 A HN 0.619 nan 8.150 nan 0.000 0.443 145 W N 0.938 122.300 121.300 0.103 0.000 2.381 145 W HA -0.144 4.523 4.660 0.011 0.000 0.301 145 W C 2.237 178.816 176.519 0.100 0.000 1.205 145 W CA 1.701 59.093 57.345 0.079 0.000 1.285 145 W CB -0.759 28.738 29.460 0.062 0.000 1.133 145 W HN 0.521 nan 8.180 nan 0.000 0.521 146 Q N -0.809 119.124 119.800 0.221 0.000 2.079 146 Q HA -0.162 4.183 4.340 0.009 0.000 0.200 146 Q C 2.116 178.139 176.000 0.037 0.000 0.974 146 Q CA 2.064 57.896 55.803 0.048 0.000 0.840 146 Q CB -0.551 28.207 28.738 0.034 0.000 0.898 146 Q HN 0.095 nan 8.270 nan 0.000 0.430 147 V N -0.761 119.175 119.914 0.037 0.000 2.407 147 V HA -0.171 3.955 4.120 0.009 0.000 0.245 147 V C 1.084 176.994 176.094 -0.307 0.000 1.041 147 V CA 1.531 63.718 62.300 -0.188 0.000 1.040 147 V CB -0.247 31.391 31.823 -0.308 0.000 0.671 147 V HN 0.341 nan 8.190 nan 0.000 0.455 148 Y N -0.106 120.290 120.300 0.161 0.000 2.442 148 Y HA 0.497 5.052 4.550 0.009 0.000 0.250 148 Y C 1.931 177.961 175.900 0.215 0.000 1.113 148 Y CA 0.242 58.433 58.100 0.152 0.000 1.273 148 Y CB 0.219 38.728 38.460 0.081 0.000 1.138 148 Y HN 0.275 nan 8.280 nan 0.000 0.522 149 G N 0.692 109.721 108.800 0.381 0.000 2.153 149 G HA2 -0.261 3.705 3.960 0.009 0.000 0.252 149 G HA3 -0.261 3.705 3.960 0.009 0.000 0.252 149 G C -0.297 174.930 174.900 0.546 0.000 0.994 149 G CA 0.335 45.717 45.100 0.469 0.000 0.698 149 G HN 0.133 nan 8.290 nan 0.000 0.521 150 V N 2.632 122.703 119.914 0.262 0.000 2.370 150 V HA 0.492 4.617 4.120 0.009 0.000 0.279 150 V C -1.238 174.653 176.094 -0.337 0.000 1.029 150 V CA -1.622 60.502 62.300 -0.294 0.000 0.870 150 V CB 1.714 33.221 31.823 -0.527 0.000 0.984 150 V HN 0.225 nan 8.190 nan 0.000 0.451 151 P HA 0.214 nan 4.420 nan 0.000 0.272 151 P C -2.416 174.383 177.300 -0.834 0.000 1.223 151 P CA -1.673 60.840 63.100 -0.978 0.000 0.784 151 P CB 0.902 32.227 31.700 -0.626 0.000 0.923 152 P HA -0.212 nan 4.420 nan 0.000 0.216 152 P C 1.592 178.312 177.300 -0.966 0.000 1.153 152 P CA 1.816 64.332 63.100 -0.975 0.000 0.858 152 P CB -0.237 30.716 31.700 -1.246 0.000 0.789 153 E N -0.609 119.163 120.200 -0.713 0.000 2.160 153 E HA -0.169 4.187 4.350 0.009 0.000 0.195 153 E C 1.720 178.162 176.600 -0.262 0.000 0.991 153 E CA 1.125 57.342 56.400 -0.304 0.000 0.810 153 E CB -0.871 28.862 29.700 0.054 0.000 0.742 153 E HN 0.144 nan 8.360 nan 0.000 0.466 154 I N 1.484 121.811 120.570 -0.405 0.000 2.233 154 I HA -0.186 3.989 4.170 0.009 0.000 0.243 154 I C 2.533 178.273 176.117 -0.628 0.000 1.093 154 I CA 0.780 61.761 61.300 -0.532 0.000 1.380 154 I CB -0.784 36.680 38.000 -0.894 0.000 1.067 154 I HN 0.182 nan 8.210 nan 0.000 0.413 155 I N 0.517 120.703 120.570 -0.641 0.000 2.252 155 I HA -0.178 3.997 4.170 0.009 0.000 0.245 155 I C 2.748 178.674 176.117 -0.319 0.000 1.102 155 I CA 1.143 62.129 61.300 -0.524 0.000 1.385 155 I CB -1.346 36.390 38.000 -0.440 0.000 1.064 155 I HN 0.020 nan 8.210 nan 0.000 0.414 156 V N 1.429 121.202 119.914 -0.234 0.000 2.407 156 V HA -0.173 3.953 4.120 0.009 0.000 0.248 156 V C 2.698 178.840 176.094 0.081 0.000 1.055 156 V CA 1.970 64.306 62.300 0.060 0.000 1.049 156 V CB -1.398 30.475 31.823 0.084 0.000 0.662 156 V HN 0.507 nan 8.190 nan 0.000 0.455 157 G N -0.000 108.746 108.800 -0.090 0.000 2.421 157 G HA2 -0.187 3.779 3.960 0.009 0.000 0.216 157 G HA3 -0.187 3.779 3.960 0.009 0.000 0.216 157 G C 1.506 176.195 174.900 -0.353 0.000 1.171 157 G CA 0.788 45.800 45.100 -0.147 0.000 0.775 157 G HN 0.359 nan 8.290 nan 0.000 0.543 158 I N 1.083 121.397 120.570 -0.427 0.000 2.142 158 I HA -0.112 4.064 4.170 0.009 0.000 0.240 158 I C 2.826 178.648 176.117 -0.492 0.000 1.078 158 I CA 1.155 62.144 61.300 -0.519 0.000 1.343 158 I CB -0.840 36.775 38.000 -0.643 0.000 1.046 158 I HN 0.174 nan 8.210 nan 0.000 0.405 159 I N 0.594 120.882 120.570 -0.470 0.000 2.361 159 I HA -0.182 3.993 4.170 0.009 0.000 0.251 159 I C 2.605 178.139 176.117 -0.971 0.000 1.133 159 I CA 1.265 62.243 61.300 -0.538 0.000 1.413 159 I CB -0.729 37.011 38.000 -0.435 0.000 1.073 159 I HN 0.227 nan 8.210 nan 0.000 0.424 160 G N 0.483 108.542 108.800 -1.235 0.000 2.404 160 G HA2 -0.149 3.816 3.960 0.009 0.000 0.215 160 G HA3 -0.149 3.816 3.960 0.009 0.000 0.215 160 G C 1.695 176.015 174.900 -0.967 0.000 1.174 160 G CA 0.612 44.552 45.100 -1.933 0.000 0.780 160 G HN 0.218 nan 8.290 nan 0.000 0.537 161 V N 0.729 120.245 119.914 -0.663 0.000 2.427 161 V HA -0.100 4.026 4.120 0.009 0.000 0.248 161 V C 2.807 178.712 176.094 -0.315 0.000 1.051 161 V CA 1.833 63.791 62.300 -0.571 0.000 1.048 161 V CB -0.196 31.097 31.823 -0.885 0.000 0.666 161 V HN 0.297 nan 8.190 nan 0.000 0.456 162 E N 0.567 120.580 120.200 -0.311 0.000 2.072 162 E HA -0.105 4.250 4.350 0.009 0.000 0.190 162 E C 2.003 178.503 176.600 -0.167 0.000 0.982 162 E CA 1.951 58.261 56.400 -0.151 0.000 0.803 162 E CB -0.166 29.474 29.700 -0.099 0.000 0.755 162 E HN 0.771 nan 8.360 nan 0.000 0.453 163 T N -3.558 110.826 114.554 -0.284 0.000 3.328 163 T HA 0.280 4.636 4.350 0.009 0.000 0.305 163 T C 0.227 174.757 174.700 -0.284 0.000 0.939 163 T CA -0.459 61.496 62.100 -0.242 0.000 0.950 163 T CB 0.209 68.935 68.868 -0.236 0.000 1.182 163 T HN 0.028 nan 8.240 nan 0.000 0.545 164 R N 1.492 121.713 120.500 -0.465 0.000 3.333 164 R HA -0.146 4.199 4.340 0.009 0.000 0.256 164 R C -0.614 175.593 176.300 -0.156 0.000 1.010 164 R CA 0.687 56.507 56.100 -0.468 0.000 0.680 164 R CB -2.312 27.916 30.300 -0.120 0.000 1.102 164 R HN 0.671 nan 8.270 nan 0.000 0.440 165 W N -1.586 119.622 121.300 -0.154 0.000 5.721 165 W HA -0.237 4.420 4.660 -0.006 0.000 0.406 165 W C 1.075 177.630 176.519 0.060 0.000 1.576 165 W CA 1.278 58.531 57.345 -0.154 0.000 0.977 165 W CB -2.333 26.987 29.460 -0.233 0.000 2.771 165 W HN 0.939 nan 8.180 nan 0.000 1.435 166 G N -1.122 107.608 108.800 -0.117 0.000 2.176 166 G HA2 -0.386 3.579 3.960 0.009 0.000 0.253 166 G HA3 -0.386 3.579 3.960 0.009 0.000 0.253 166 G C 1.232 176.031 174.900 -0.168 0.000 0.979 166 G CA 0.605 45.426 45.100 -0.465 0.000 0.641 166 G HN 0.429 nan 8.290 nan 0.000 0.530 167 R N -0.758 119.716 120.500 -0.042 0.000 2.161 167 R HA 0.290 4.636 4.340 0.009 0.000 0.213 167 R C 0.534 176.812 176.300 -0.037 0.000 1.055 167 R CA 1.338 57.437 56.100 -0.001 0.000 0.996 167 R CB 0.426 30.757 30.300 0.051 0.000 0.901 167 R HN 0.374 nan 8.270 nan 0.000 0.456 168 V N 1.467 121.335 119.914 -0.076 0.000 2.380 168 V HA 0.209 4.335 4.120 0.009 0.000 0.268 168 V C 0.194 176.237 176.094 -0.084 0.000 1.008 168 V CA -0.133 62.125 62.300 -0.070 0.000 0.823 168 V CB 1.338 33.117 31.823 -0.075 0.000 1.053 168 V HN 0.221 nan 8.190 nan 0.000 0.446 169 M N 1.918 121.484 119.600 -0.057 0.000 2.371 169 M HA 0.460 4.945 4.480 0.009 0.000 0.246 169 M C 0.928 177.243 176.300 0.025 0.000 1.103 169 M CA 0.456 55.735 55.300 -0.035 0.000 1.010 169 M CB 0.914 33.507 32.600 -0.012 0.000 1.457 169 M HN 0.794 nan 8.290 nan 0.000 0.486 170 G N 1.334 110.140 108.800 0.009 0.000 2.674 170 G HA2 -0.125 3.840 3.960 0.009 0.000 0.686 170 G HA3 -0.125 3.840 3.960 0.009 0.000 0.686 170 G C -0.423 174.505 174.900 0.046 0.000 1.195 170 G CA -0.853 44.260 45.100 0.021 0.000 0.776 170 G HN 0.380 nan 8.290 nan 0.000 0.654 171 K N -0.187 120.238 120.400 0.041 0.000 2.402 171 K HA 0.223 4.548 4.320 0.009 0.000 0.204 171 K C 0.559 177.206 176.600 0.078 0.000 1.056 171 K CA 0.164 56.481 56.287 0.050 0.000 1.069 171 K CB 1.072 33.591 32.500 0.031 0.000 0.888 171 K HN 0.504 nan 8.250 nan 0.000 0.546 172 T N 1.903 116.524 114.554 0.112 0.000 2.799 172 T HA 0.262 4.617 4.350 0.009 0.000 0.286 172 T C 0.019 174.746 174.700 0.045 0.000 0.973 172 T CA -0.612 61.554 62.100 0.110 0.000 1.035 172 T CB 1.176 70.169 68.868 0.207 0.000 0.932 172 T HN 0.056 nan 8.240 nan 0.000 0.469 173 R N 2.868 123.375 120.500 0.012 0.000 2.484 173 R HA 0.083 4.428 4.340 0.009 0.000 0.293 173 R C 1.238 177.488 176.300 -0.083 0.000 1.023 173 R CA -0.450 55.644 56.100 -0.011 0.000 1.037 173 R CB 0.287 30.587 30.300 0.001 0.000 0.951 173 R HN 0.547 nan 8.270 nan 0.000 0.418 174 I N 3.211 123.696 120.570 -0.142 0.000 2.248 174 I HA -0.297 3.879 4.170 0.009 0.000 0.248 174 I C 2.216 178.032 176.117 -0.502 0.000 1.107 174 I CA 1.270 62.339 61.300 -0.384 0.000 1.373 174 I CB -0.807 36.786 38.000 -0.679 0.000 1.055 174 I HN 0.613 nan 8.210 nan 0.000 0.418 175 L N 1.224 122.245 121.223 -0.337 0.000 2.042 175 L HA -0.220 4.125 4.340 0.009 0.000 0.210 175 L C 2.074 178.844 176.870 -0.167 0.000 1.076 175 L CA 1.987 56.727 54.840 -0.168 0.000 0.749 175 L CB -0.736 41.372 42.059 0.082 0.000 0.893 175 L HN 0.170 nan 8.230 nan 0.000 0.432 176 D N -0.211 120.124 120.400 -0.108 0.000 2.097 176 D HA -0.138 4.507 4.640 0.009 0.000 0.197 176 D C 2.200 178.404 176.300 -0.161 0.000 0.984 176 D CA 1.539 55.499 54.000 -0.067 0.000 0.826 176 D CB -0.290 40.483 40.800 -0.044 0.000 0.973 176 D HN 0.491 nan 8.370 nan 0.000 0.460 177 A N 0.815 123.500 122.820 -0.224 0.000 1.877 177 A HA -0.110 4.216 4.320 0.009 0.000 0.216 177 A C 2.408 179.768 177.584 -0.374 0.000 1.186 177 A CA 0.966 52.825 52.037 -0.296 0.000 0.620 177 A CB -0.782 18.071 19.000 -0.244 0.000 0.822 177 A HN 0.192 nan 8.150 nan 0.000 0.443 178 L N -1.022 119.977 121.223 -0.374 0.000 2.109 178 L HA -0.116 4.229 4.340 0.009 0.000 0.207 178 L C 3.053 179.570 176.870 -0.589 0.000 1.086 178 L CA 0.890 55.488 54.840 -0.404 0.000 0.760 178 L CB -0.549 41.302 42.059 -0.346 0.000 0.910 178 L HN 0.442 nan 8.230 nan 0.000 0.437 179 A N -0.295 122.140 122.820 -0.641 0.000 1.898 179 A HA -0.163 4.162 4.320 0.009 0.000 0.216 179 A C 2.366 179.431 177.584 -0.866 0.000 1.181 179 A CA 2.129 53.509 52.037 -1.094 0.000 0.620 179 A CB -0.812 17.648 19.000 -0.900 0.000 0.819 179 A HN 0.328 nan 8.150 nan 0.000 0.442 180 T N 0.541 114.911 114.554 -0.306 0.000 2.684 180 T HA -0.100 4.255 4.350 0.009 0.000 0.267 180 T C 1.749 176.347 174.700 -0.169 0.000 1.036 180 T CA 1.615 63.702 62.100 -0.022 0.000 1.148 180 T CB -0.367 68.455 68.868 -0.076 0.000 0.863 180 T HN 0.365 nan 8.240 nan 0.000 0.436 181 L N 0.541 121.538 121.223 -0.377 0.000 2.217 181 L HA 0.010 4.355 4.340 0.009 0.000 0.211 181 L C 2.689 179.481 176.870 -0.129 0.000 1.107 181 L CA 0.691 55.298 54.840 -0.389 0.000 0.783 181 L CB -0.291 41.172 42.059 -0.994 0.000 0.919 181 L HN 0.206 nan 8.230 nan 0.000 0.442 182 S N -0.654 114.839 115.700 -0.344 0.000 2.406 182 S HA 0.040 4.516 4.470 0.009 0.000 0.224 182 S C 1.399 175.952 174.600 -0.079 0.000 1.030 182 S CA 0.827 58.824 58.200 -0.338 0.000 0.958 182 S CB 0.004 62.634 63.200 -0.950 0.000 0.811 182 S HN 0.279 nan 8.310 nan 0.000 0.489 183 F N 0.929 120.836 119.950 -0.072 0.000 2.720 183 F HA 0.389 4.922 4.527 0.010 0.000 0.301 183 F C 0.739 176.616 175.800 0.129 0.000 1.103 183 F CA -0.463 57.541 58.000 0.007 0.000 1.291 183 F CB -0.548 38.401 39.000 -0.085 0.000 1.086 183 F HN 0.058 nan 8.300 nan 0.000 0.592 184 N N -1.387 117.492 118.700 0.298 0.000 2.466 184 N HA 0.075 4.821 4.740 0.009 0.000 0.272 184 N C -1.171 174.488 175.510 0.249 0.000 1.455 184 N CA 0.063 53.261 53.050 0.245 0.000 0.875 184 N CB 0.560 39.188 38.487 0.235 0.000 1.372 184 N HN 0.053 nan 8.380 nan 0.000 0.492 185 Y N -0.129 120.206 120.300 0.059 0.000 2.520 185 Y HA 0.354 4.910 4.550 0.011 0.000 0.339 185 Y C -2.359 173.586 175.900 0.075 0.000 1.113 185 Y CA -1.993 56.131 58.100 0.040 0.000 1.255 185 Y CB 1.275 39.730 38.460 -0.008 0.000 1.099 185 Y HN 0.009 nan 8.280 nan 0.000 0.628 186 P HA -0.234 nan 4.420 nan 0.000 0.216 186 P C 1.644 178.879 177.300 -0.109 0.000 1.154 186 P CA 1.723 64.785 63.100 -0.063 0.000 0.865 186 P CB 0.241 31.901 31.700 -0.067 0.000 0.789 187 R N -0.071 120.231 120.500 -0.329 0.000 2.103 187 R HA -0.110 4.235 4.340 0.009 0.000 0.242 187 R C 1.237 177.540 176.300 0.004 0.000 1.142 187 R CA 1.558 57.523 56.100 -0.224 0.000 0.960 187 R CB -0.036 30.035 30.300 -0.382 0.000 0.858 187 R HN 0.139 nan 8.270 nan 0.000 0.439 188 R N -1.359 119.256 120.500 0.192 0.000 2.659 188 R HA 0.253 4.598 4.340 0.009 0.000 0.418 188 R C 1.068 177.636 176.300 0.447 0.000 1.076 188 R CA 0.255 56.582 56.100 0.377 0.000 1.093 188 R CB 1.174 31.830 30.300 0.593 0.000 1.400 188 R HN 0.147 nan 8.270 nan 0.000 0.583 189 A N 1.594 124.594 122.820 0.300 0.000 1.908 189 A HA -0.209 4.116 4.320 0.009 0.000 0.218 189 A C 1.852 179.559 177.584 0.205 0.000 1.181 189 A CA 1.374 53.565 52.037 0.256 0.000 0.627 189 A CB -0.093 19.016 19.000 0.181 0.000 0.818 189 A HN 0.336 nan 8.150 nan 0.000 0.445 190 E N -1.781 118.518 120.200 0.165 0.000 2.051 190 E HA -0.209 4.147 4.350 0.009 0.000 0.192 190 E C 1.909 178.568 176.600 0.098 0.000 0.991 190 E CA 1.474 57.949 56.400 0.125 0.000 0.799 190 E CB -0.326 29.434 29.700 0.099 0.000 0.748 190 E HN 0.802 nan 8.360 nan 0.000 0.449 191 Y N 0.526 120.800 120.300 -0.043 0.000 2.114 191 Y HA -0.264 4.291 4.550 0.008 0.000 0.284 191 Y C 1.897 177.637 175.900 -0.266 0.000 1.143 191 Y CA 1.659 59.639 58.100 -0.201 0.000 1.135 191 Y CB -0.402 37.841 38.460 -0.362 0.000 0.980 191 Y HN -0.061 nan 8.280 nan 0.000 0.499 192 F N -0.167 119.797 119.950 0.024 0.000 2.234 192 F HA -0.166 4.366 4.527 0.009 0.000 0.299 192 F C 2.622 178.296 175.800 -0.209 0.000 1.087 192 F CA 1.597 59.511 58.000 -0.143 0.000 1.340 192 F CB -0.871 38.097 39.000 -0.054 0.000 1.031 192 F HN -0.024 nan 8.300 nan 0.000 0.500 193 S N -0.178 115.533 115.700 0.017 0.000 2.383 193 S HA -0.113 4.362 4.470 0.009 0.000 0.227 193 S C 2.488 177.137 174.600 0.082 0.000 1.026 193 S CA 1.113 59.326 58.200 0.021 0.000 0.981 193 S CB -0.960 62.340 63.200 0.167 0.000 0.818 193 S HN 0.498 nan 8.310 nan 0.000 0.472 194 G N 1.688 110.475 108.800 -0.022 0.000 2.408 194 G HA2 -0.159 3.806 3.960 0.009 0.000 0.217 194 G HA3 -0.159 3.806 3.960 0.009 0.000 0.217 194 G C 1.334 176.179 174.900 -0.093 0.000 1.150 194 G CA 0.482 45.554 45.100 -0.047 0.000 0.776 194 G HN 0.366 nan 8.290 nan 0.000 0.542 195 E N 0.085 120.152 120.200 -0.222 0.000 2.106 195 E HA -0.061 4.294 4.350 0.009 0.000 0.192 195 E C 2.464 179.064 176.600 -0.001 0.000 0.984 195 E CA 0.454 56.754 56.400 -0.167 0.000 0.806 195 E CB -0.392 29.155 29.700 -0.255 0.000 0.750 195 E HN 0.392 nan 8.360 nan 0.000 0.458 196 L N 1.748 122.959 121.223 -0.021 0.000 2.056 196 L HA -0.133 4.213 4.340 0.009 0.000 0.207 196 L C 2.313 179.321 176.870 0.229 0.000 1.078 196 L CA 1.895 56.740 54.840 0.009 0.000 0.749 196 L CB -0.484 41.353 42.059 -0.370 0.000 0.901 196 L HN 0.094 nan 8.230 nan 0.000 0.433 197 E N -1.215 119.167 120.200 0.302 0.000 2.038 197 E HA -0.242 4.113 4.350 0.009 0.000 0.195 197 E C 1.834 178.468 176.600 0.056 0.000 1.000 197 E CA 2.018 58.557 56.400 0.230 0.000 0.803 197 E CB -0.142 29.662 29.700 0.174 0.000 0.750 197 E HN 0.539 nan 8.360 nan 0.000 0.448 198 T N 0.607 115.201 114.554 0.066 0.000 2.821 198 T HA -0.145 4.210 4.350 0.009 0.000 0.267 198 T C 1.357 176.114 174.700 0.095 0.000 1.046 198 T CA 1.183 63.318 62.100 0.059 0.000 1.139 198 T CB -0.436 68.475 68.868 0.071 0.000 0.871 198 T HN 0.264 nan 8.240 nan 0.000 0.454 199 F N 1.926 121.874 119.950 -0.004 0.000 2.102 199 F HA -0.006 4.526 4.527 0.009 0.000 0.298 199 F C 1.852 177.662 175.800 0.017 0.000 1.105 199 F CA 1.073 59.067 58.000 -0.010 0.000 1.239 199 F CB -0.590 38.404 39.000 -0.010 0.000 0.991 199 F HN 0.047 nan 8.300 nan 0.000 0.474 200 L N -0.245 120.929 121.223 -0.082 0.000 2.131 200 L HA -0.224 4.122 4.340 0.009 0.000 0.210 200 L C 2.458 179.337 176.870 0.015 0.000 1.092 200 L CA 1.023 55.802 54.840 -0.102 0.000 0.759 200 L CB -0.697 41.376 42.059 0.024 0.000 0.903 200 L HN 0.248 nan 8.230 nan 0.000 0.435 201 L N -1.079 120.145 121.223 0.003 0.000 2.109 201 L HA -0.201 4.144 4.340 0.009 0.000 0.207 201 L C 2.613 179.477 176.870 -0.011 0.000 1.086 201 L CA 1.026 55.888 54.840 0.037 0.000 0.760 201 L CB -0.325 41.703 42.059 -0.051 0.000 0.910 201 L HN 0.346 nan 8.230 nan 0.000 0.437 202 M N -0.050 119.491 119.600 -0.100 0.000 2.086 202 M HA -0.201 4.284 4.480 0.009 0.000 0.261 202 M C 2.396 178.564 176.300 -0.220 0.000 1.067 202 M CA 2.083 57.253 55.300 -0.217 0.000 1.116 202 M CB -0.105 32.200 32.600 -0.491 0.000 1.348 202 M HN 0.231 nan 8.290 nan 0.000 0.407 203 A N 0.889 123.509 122.820 -0.334 0.000 1.902 203 A HA -0.233 4.092 4.320 0.009 0.000 0.217 203 A C 2.244 179.751 177.584 -0.128 0.000 1.181 203 A CA 2.014 53.880 52.037 -0.285 0.000 0.623 203 A CB -0.929 17.794 19.000 -0.462 0.000 0.818 203 A HN 0.689 nan 8.150 nan 0.000 0.443 204 R N -0.328 120.122 120.500 -0.084 0.000 2.073 204 R HA -0.190 4.156 4.340 0.009 0.000 0.234 204 R C 1.321 177.608 176.300 -0.022 0.000 1.134 204 R CA 2.091 58.158 56.100 -0.055 0.000 0.952 204 R CB -0.489 29.779 30.300 -0.053 0.000 0.850 204 R HN 0.420 nan 8.270 nan 0.000 0.433 205 D N 0.475 120.881 120.400 0.010 0.000 2.117 205 D HA -0.108 4.538 4.640 0.009 0.000 0.198 205 D C 1.462 177.822 176.300 0.099 0.000 0.982 205 D CA 1.004 55.039 54.000 0.058 0.000 0.828 205 D CB -0.117 40.745 40.800 0.102 0.000 0.967 205 D HN 0.284 nan 8.370 nan 0.000 0.464 206 E N 0.537 120.795 120.200 0.096 0.000 2.489 206 E HA 0.001 4.356 4.350 0.009 0.000 0.193 206 E C 0.127 176.785 176.600 0.097 0.000 1.057 206 E CA 0.022 56.518 56.400 0.160 0.000 0.866 206 E CB 0.082 29.867 29.700 0.142 0.000 0.916 206 E HN 0.364 nan 8.360 nan 0.000 0.500 207 Q N 1.047 120.872 119.800 0.042 0.000 2.468 207 Q HA -0.146 4.199 4.340 0.009 0.000 0.289 207 Q C -0.785 175.201 176.000 -0.022 0.000 1.299 207 Q CA 0.701 56.508 55.803 0.007 0.000 0.838 207 Q CB -1.288 27.466 28.738 0.026 0.000 1.195 207 Q HN 0.270 nan 8.270 nan 0.000 0.456 208 D N 0.776 121.149 120.400 -0.045 0.000 2.181 208 D HA 0.176 4.821 4.640 0.009 0.000 0.248 208 D C -0.093 176.166 176.300 -0.069 0.000 1.020 208 D CA -0.406 53.555 54.000 -0.064 0.000 0.891 208 D CB 1.152 41.904 40.800 -0.079 0.000 1.187 208 D HN 0.042 nan 8.370 nan 0.000 0.443 209 D N 1.797 122.166 120.400 -0.052 0.000 2.339 209 D HA 0.063 4.708 4.640 0.009 0.000 0.256 209 D C -1.445 174.847 176.300 -0.013 0.000 1.214 209 D CA -1.847 52.136 54.000 -0.028 0.000 0.877 209 D CB 1.377 42.166 40.800 -0.017 0.000 1.111 209 D HN -0.022 nan 8.370 nan 0.000 0.478 210 P HA -0.148 nan 4.420 nan 0.000 0.219 210 P C 1.535 178.974 177.300 0.231 0.000 1.146 210 P CA 0.804 63.937 63.100 0.054 0.000 0.808 210 P CB 0.350 32.063 31.700 0.023 0.000 0.779 211 L N -1.037 120.263 121.223 0.129 0.000 2.478 211 L HA 0.037 4.383 4.340 0.009 0.000 0.223 211 L C 1.866 178.775 176.870 0.066 0.000 1.140 211 L CA 0.829 55.733 54.840 0.107 0.000 0.842 211 L CB -0.780 41.323 42.059 0.074 0.000 0.953 211 L HN -0.024 nan 8.230 nan 0.000 0.452 212 N N -0.808 117.916 118.700 0.040 0.000 2.373 212 N HA 0.131 4.876 4.740 0.009 0.000 0.181 212 N C 0.014 175.492 175.510 -0.053 0.000 1.082 212 N CA -0.128 52.911 53.050 -0.018 0.000 0.885 212 N CB 0.422 38.877 38.487 -0.054 0.000 0.977 212 N HN 0.183 nan 8.380 nan 0.000 0.462 213 L N 1.429 122.664 121.223 0.019 0.000 2.305 213 L HA 0.342 4.688 4.340 0.009 0.000 0.281 213 L C 0.040 176.947 176.870 0.061 0.000 1.085 213 L CA -0.183 54.648 54.840 -0.014 0.000 0.813 213 L CB 1.090 43.260 42.059 0.185 0.000 1.157 213 L HN -0.066 nan 8.230 nan 0.000 0.436 214 K N 1.476 121.914 120.400 0.064 0.000 2.281 214 K HA 0.867 5.192 4.320 0.009 0.000 0.242 214 K C -0.078 176.669 176.600 0.245 0.000 0.971 214 K CA -0.648 55.707 56.287 0.114 0.000 0.834 214 K CB 2.464 35.002 32.500 0.063 0.000 1.181 214 K HN 0.766 nan 8.250 nan 0.000 0.435 215 G N 0.018 108.912 108.800 0.155 0.000 2.529 215 G HA2 0.165 4.130 3.960 0.009 0.000 0.238 215 G HA3 0.165 4.130 3.960 0.009 0.000 0.238 215 G C -0.937 174.015 174.900 0.087 0.000 1.207 215 G CA -0.467 44.718 45.100 0.142 0.000 0.928 215 G HN 0.585 nan 8.290 nan 0.000 0.495 216 S N -0.855 114.883 115.700 0.063 0.000 2.634 216 S HA 0.443 4.918 4.470 0.009 0.000 0.261 216 S C 0.931 175.634 174.600 0.172 0.000 1.271 216 S CA -0.219 58.023 58.200 0.069 0.000 0.985 216 S CB 0.662 63.880 63.200 0.030 0.000 0.968 216 S HN 0.452 nan 8.310 nan 0.000 0.568 217 F N -0.119 119.786 119.950 -0.074 0.000 2.546 217 F HA 0.077 4.612 4.527 0.013 0.000 0.298 217 F C 2.193 177.895 175.800 -0.163 0.000 1.120 217 F CA 0.328 58.260 58.000 -0.114 0.000 1.456 217 F CB -0.057 38.879 39.000 -0.107 0.000 1.088 217 F HN 0.739 nan 8.300 nan 0.000 0.572 218 A N -0.601 122.257 122.820 0.064 0.000 2.470 218 A HA 0.473 4.799 4.320 0.009 0.000 0.251 218 A C 1.474 179.089 177.584 0.051 0.000 1.245 218 A CA 0.596 52.634 52.037 0.002 0.000 0.932 218 A CB -0.251 18.823 19.000 0.123 0.000 1.037 218 A HN 0.411 nan 8.150 nan 0.000 0.522 219 G N -1.331 107.463 108.800 -0.010 0.000 2.141 219 G HA2 0.115 4.081 3.960 0.009 0.000 0.242 219 G HA3 0.115 4.081 3.960 0.009 0.000 0.242 219 G C 0.433 175.330 174.900 -0.006 0.000 0.982 219 G CA 0.198 45.265 45.100 -0.055 0.000 0.662 219 G HN 1.601 nan 8.290 nan 0.000 0.527 220 A N -0.159 122.677 122.820 0.027 0.000 2.388 220 A HA 0.827 5.152 4.320 0.009 0.000 0.257 220 A C 0.377 177.968 177.584 0.012 0.000 1.095 220 A CA 0.515 52.566 52.037 0.023 0.000 0.791 220 A CB 0.367 19.373 19.000 0.010 0.000 1.029 220 A HN 0.654 nan 8.150 nan 0.000 0.489 221 M N 1.437 121.017 119.600 -0.033 0.000 2.530 221 M HA 0.601 5.086 4.480 0.009 0.000 0.307 221 M C 0.586 176.572 176.300 -0.523 0.000 1.161 221 M CA 0.403 55.577 55.300 -0.211 0.000 0.903 221 M CB 2.275 34.717 32.600 -0.263 0.000 1.711 221 M HN 1.502 nan 8.290 nan 0.000 0.451 222 G N 0.394 108.643 108.800 -0.918 0.000 2.697 222 G HA2 -0.288 3.677 3.960 0.009 0.000 0.240 222 G HA3 -0.288 3.677 3.960 0.009 0.000 0.240 222 G C -0.096 174.556 174.900 -0.412 0.000 1.346 222 G CA 0.225 44.695 45.100 -1.050 0.000 0.887 222 G HN 0.805 nan 8.290 nan 0.000 0.569 223 Y N 0.596 120.690 120.300 -0.343 0.000 2.151 223 Y HA -0.013 4.544 4.550 0.012 0.000 0.284 223 Y C 3.021 178.794 175.900 -0.212 0.000 1.166 223 Y CA 2.761 60.735 58.100 -0.210 0.000 1.163 223 Y CB -0.275 38.093 38.460 -0.153 0.000 0.974 223 Y HN 0.708 nan 8.280 nan 0.000 0.511 224 G N -1.651 107.122 108.800 -0.044 0.000 3.088 224 G HA2 0.028 3.993 3.960 0.009 0.000 0.217 224 G HA3 0.028 3.993 3.960 0.009 0.000 0.217 224 G C 0.070 175.085 174.900 0.192 0.000 1.159 224 G CA -0.092 45.036 45.100 0.047 0.000 0.760 224 G HN 0.160 nan 8.290 nan 0.000 0.550 225 Q N -0.687 119.138 119.800 0.042 0.000 2.452 225 Q HA -0.171 4.174 4.340 0.009 0.000 0.318 225 Q C -0.671 175.409 176.000 0.133 0.000 1.386 225 Q CA 0.512 56.341 55.803 0.043 0.000 0.872 225 Q CB -1.958 26.798 28.738 0.030 0.000 1.151 225 Q HN 0.412 nan 8.270 nan 0.000 0.417 226 F N 0.494 120.372 119.950 -0.120 0.000 2.443 226 F HA 0.225 4.758 4.527 0.009 0.000 0.353 226 F C 1.338 177.111 175.800 -0.045 0.000 1.101 226 F CA -0.421 57.524 58.000 -0.091 0.000 1.226 226 F CB 0.565 39.560 39.000 -0.008 0.000 1.140 226 F HN 0.123 nan 8.300 nan 0.000 0.557 227 M N 5.750 125.358 119.600 0.013 0.000 2.228 227 M HA 0.168 4.653 4.480 0.009 0.000 0.326 227 M C -1.231 175.136 176.300 0.112 0.000 1.122 227 M CA -2.174 53.150 55.300 0.039 0.000 1.161 227 M CB 0.325 32.921 32.600 -0.006 0.000 1.437 227 M HN 0.232 nan 8.290 nan 0.000 0.465 228 P HA -0.144 nan 4.420 nan 0.000 0.216 228 P C 1.342 178.749 177.300 0.179 0.000 1.150 228 P CA 1.812 65.021 63.100 0.182 0.000 0.843 228 P CB 0.015 31.806 31.700 0.153 0.000 0.787 229 S N -1.997 113.732 115.700 0.049 0.000 2.423 229 S HA -0.087 4.388 4.470 0.009 0.000 0.231 229 S C 2.015 176.625 174.600 0.017 0.000 1.014 229 S CA 1.437 59.642 58.200 0.008 0.000 0.965 229 S CB -1.309 61.850 63.200 -0.069 0.000 0.785 229 S HN 0.032 nan 8.310 nan 0.000 0.495 230 S N 0.770 116.495 115.700 0.043 0.000 2.387 230 S HA 0.027 4.502 4.470 0.009 0.000 0.226 230 S C 1.464 176.188 174.600 0.207 0.000 1.026 230 S CA 0.891 59.105 58.200 0.023 0.000 0.972 230 S CB -0.586 62.325 63.200 -0.481 0.000 0.814 230 S HN 0.731 nan 8.310 nan 0.000 0.477 231 Y N 2.719 123.179 120.300 0.268 0.000 2.128 231 Y HA -0.177 4.378 4.550 0.009 0.000 0.284 231 Y C 2.285 178.286 175.900 0.169 0.000 1.154 231 Y CA 2.089 60.399 58.100 0.351 0.000 1.149 231 Y CB -0.344 38.271 38.460 0.258 0.000 0.976 231 Y HN 0.074 nan 8.280 nan 0.000 0.505 232 K N -0.037 120.422 120.400 0.099 0.000 2.032 232 K HA -0.256 4.069 4.320 0.009 0.000 0.209 232 K C 2.008 178.471 176.600 -0.228 0.000 1.048 232 K CA 2.313 58.555 56.287 -0.076 0.000 0.927 232 K CB -0.206 32.316 32.500 0.037 0.000 0.712 232 K HN 0.556 nan 8.250 nan 0.000 0.441 233 Q N -1.655 117.941 119.800 -0.340 0.000 2.302 233 Q HA -0.057 4.288 4.340 0.009 0.000 0.202 233 Q C 0.809 176.361 176.000 -0.747 0.000 0.936 233 Q CA 0.903 56.304 55.803 -0.670 0.000 0.886 233 Q CB 0.386 28.439 28.738 -1.143 0.000 0.986 233 Q HN 0.422 nan 8.270 nan 0.000 0.487 234 Y N -1.261 119.058 120.300 0.032 0.000 2.425 234 Y HA 0.426 4.981 4.550 0.009 0.000 0.261 234 Y C 0.507 176.533 175.900 0.210 0.000 1.084 234 Y CA -0.657 57.513 58.100 0.116 0.000 1.248 234 Y CB 0.315 38.879 38.460 0.174 0.000 1.270 234 Y HN -0.099 nan 8.280 nan 0.000 0.524 235 A N 1.724 124.739 122.820 0.325 0.000 2.407 235 A HA 0.568 4.894 4.320 0.009 0.000 0.248 235 A C 0.052 177.656 177.584 0.033 0.000 1.082 235 A CA 0.068 52.211 52.037 0.176 0.000 0.785 235 A CB 0.034 19.087 19.000 0.089 0.000 1.020 235 A HN 0.278 nan 8.150 nan 0.000 0.489 236 V N -0.567 119.379 119.914 0.052 0.000 3.078 236 V HA 0.612 4.738 4.120 0.009 0.000 0.311 236 V C -0.632 175.551 176.094 0.149 0.000 1.138 236 V CA -0.929 61.435 62.300 0.106 0.000 1.007 236 V CB 2.002 33.938 31.823 0.189 0.000 1.045 236 V HN 0.778 nan 8.190 nan 0.000 0.432 237 D N 1.606 122.104 120.400 0.165 0.000 2.435 237 D HA 0.229 4.874 4.640 0.009 0.000 0.230 237 D C 0.138 176.587 176.300 0.249 0.000 1.215 237 D CA -0.240 53.864 54.000 0.174 0.000 0.947 237 D CB 0.344 41.215 40.800 0.117 0.000 1.048 237 D HN 0.542 nan 8.370 nan 0.000 0.512 238 F N 1.983 121.975 119.950 0.070 0.000 2.698 238 F HA 0.008 4.540 4.527 0.008 0.000 0.295 238 F C 2.367 178.202 175.800 0.058 0.000 1.124 238 F CA 0.646 58.692 58.000 0.077 0.000 1.426 238 F CB 0.089 39.133 39.000 0.074 0.000 1.120 238 F HN 0.396 nan 8.300 nan 0.000 0.583 239 S N -0.790 114.975 115.700 0.109 0.000 2.436 239 S HA 0.173 4.648 4.470 0.009 0.000 0.228 239 S C 1.908 176.507 174.600 -0.001 0.000 1.014 239 S CA 0.740 58.960 58.200 0.034 0.000 0.950 239 S CB -0.480 62.767 63.200 0.078 0.000 0.784 239 S HN 0.655 nan 8.310 nan 0.000 0.504 240 G N 2.241 111.056 108.800 0.024 0.000 2.141 240 G HA2 -0.256 3.710 3.960 0.009 0.000 0.242 240 G HA3 -0.256 3.710 3.960 0.009 0.000 0.242 240 G C 0.289 175.218 174.900 0.048 0.000 0.982 240 G CA 0.458 45.568 45.100 0.016 0.000 0.662 240 G HN 0.754 nan 8.290 nan 0.000 0.527 241 D N -0.154 120.299 120.400 0.088 0.000 2.340 241 D HA 0.362 5.008 4.640 0.009 0.000 0.220 241 D C 1.859 178.268 176.300 0.181 0.000 1.039 241 D CA 0.762 54.839 54.000 0.128 0.000 0.866 241 D CB -0.531 40.354 40.800 0.142 0.000 0.913 241 D HN 1.590 nan 8.370 nan 0.000 0.523 242 G N -0.503 108.357 108.800 0.100 0.000 2.175 242 G HA2 -0.229 3.736 3.960 0.009 0.000 0.244 242 G HA3 -0.229 3.736 3.960 0.009 0.000 0.244 242 G C 0.130 174.908 174.900 -0.204 0.000 0.982 242 G CA 0.186 45.271 45.100 -0.025 0.000 0.641 242 G HN 0.567 nan 8.290 nan 0.000 0.527 243 H N -0.911 118.210 119.070 0.085 0.000 2.771 243 H HA 0.654 5.216 4.556 0.009 0.000 0.367 243 H C -0.347 175.063 175.328 0.137 0.000 1.172 243 H CA -0.627 55.488 56.048 0.111 0.000 1.186 243 H CB 1.912 31.738 29.762 0.107 0.000 1.790 243 H HN 0.120 nan 8.280 nan 0.000 0.556 244 I N 2.501 123.252 120.570 0.301 0.000 2.437 244 I HA 0.070 4.246 4.170 0.009 0.000 0.279 244 I C -0.167 176.158 176.117 0.345 0.000 1.028 244 I CA -0.489 60.980 61.300 0.282 0.000 1.142 244 I CB 0.825 38.977 38.000 0.254 0.000 1.266 244 I HN 0.286 nan 8.210 nan 0.000 0.461 245 N N 6.883 125.746 118.700 0.273 0.000 2.476 245 N HA 0.344 5.089 4.740 0.009 0.000 0.257 245 N C 0.530 176.177 175.510 0.229 0.000 0.970 245 N CA -0.411 52.820 53.050 0.302 0.000 0.938 245 N CB 1.504 40.156 38.487 0.274 0.000 1.144 245 N HN 0.562 nan 8.380 nan 0.000 0.500 246 L N 1.517 122.840 121.223 0.167 0.000 2.353 246 L HA 0.004 4.350 4.340 0.009 0.000 0.220 246 L C 1.113 177.851 176.870 -0.220 0.000 1.133 246 L CA 0.689 55.418 54.840 -0.186 0.000 0.798 246 L CB -0.046 41.722 42.059 -0.486 0.000 0.922 246 L HN 0.561 nan 8.230 nan 0.000 0.445 247 W N -0.354 121.046 121.300 0.168 0.000 3.278 247 W HA 0.116 4.778 4.660 0.003 0.000 0.308 247 W C 0.617 177.331 176.519 0.325 0.000 1.253 247 W CA -0.318 57.181 57.345 0.255 0.000 1.759 247 W CB 0.208 29.753 29.460 0.143 0.000 1.093 247 W HN 0.055 nan 8.180 nan 0.000 0.648 248 D N 2.147 122.737 120.400 0.317 0.000 2.274 248 D HA 0.068 4.713 4.640 0.009 0.000 0.239 248 D C -1.311 174.907 176.300 -0.136 0.000 1.104 248 D CA -1.892 52.194 54.000 0.143 0.000 0.840 248 D CB 2.618 43.493 40.800 0.126 0.000 1.100 248 D HN -0.159 nan 8.370 nan 0.000 0.477 249 P HA -0.145 nan 4.420 nan 0.000 0.218 249 P C 1.618 178.587 177.300 -0.551 0.000 1.148 249 P CA 0.555 63.084 63.100 -0.953 0.000 0.822 249 P CB 0.489 31.366 31.700 -1.371 0.000 0.784 250 V N 1.058 120.794 119.914 -0.296 0.000 2.323 250 V HA -0.180 3.946 4.120 0.009 0.000 0.244 250 V C 2.302 178.441 176.094 0.075 0.000 1.041 250 V CA 2.226 64.497 62.300 -0.049 0.000 1.025 250 V CB -1.348 30.508 31.823 0.055 0.000 0.656 250 V HN 0.037 nan 8.190 nan 0.000 0.451 251 D N 0.536 120.963 120.400 0.045 0.000 2.123 251 D HA -0.132 4.514 4.640 0.009 0.000 0.196 251 D C 2.210 178.461 176.300 -0.081 0.000 0.992 251 D CA 1.672 55.713 54.000 0.068 0.000 0.833 251 D CB -0.308 40.539 40.800 0.078 0.000 0.954 251 D HN 0.427 nan 8.370 nan 0.000 0.455 252 A N 0.498 123.216 122.820 -0.171 0.000 1.902 252 A HA -0.129 4.196 4.320 0.009 0.000 0.217 252 A C 2.381 179.807 177.584 -0.264 0.000 1.181 252 A CA 0.832 52.707 52.037 -0.270 0.000 0.623 252 A CB -0.670 18.187 19.000 -0.239 0.000 0.818 252 A HN 0.193 nan 8.150 nan 0.000 0.443 253 I N -0.328 120.114 120.570 -0.214 0.000 2.179 253 I HA -0.224 3.952 4.170 0.009 0.000 0.242 253 I C 2.695 178.585 176.117 -0.379 0.000 1.088 253 I CA 1.304 62.475 61.300 -0.214 0.000 1.357 253 I CB -0.532 37.401 38.000 -0.112 0.000 1.051 253 I HN 0.400 nan 8.210 nan 0.000 0.409 254 G N -0.516 107.969 108.800 -0.524 0.000 2.408 254 G HA2 -0.197 3.769 3.960 0.009 0.000 0.217 254 G HA3 -0.197 3.769 3.960 0.009 0.000 0.217 254 G C 1.753 176.309 174.900 -0.573 0.000 1.150 254 G CA 0.885 45.357 45.100 -1.046 0.000 0.776 254 G HN 0.352 nan 8.290 nan 0.000 0.542 255 S N -0.109 115.397 115.700 -0.324 0.000 2.368 255 S HA -0.072 4.404 4.470 0.009 0.000 0.224 255 S C 2.496 177.117 174.600 0.034 0.000 1.029 255 S CA 0.979 59.078 58.200 -0.168 0.000 0.988 255 S CB -0.164 62.812 63.200 -0.373 0.000 0.838 255 S HN 0.175 nan 8.310 nan 0.000 0.462 256 V N 2.071 121.944 119.914 -0.070 0.000 2.343 256 V HA -0.184 3.941 4.120 0.009 0.000 0.247 256 V C 2.636 178.754 176.094 0.040 0.000 1.051 256 V CA 1.661 64.030 62.300 0.115 0.000 1.036 256 V CB -1.168 30.591 31.823 -0.107 0.000 0.654 256 V HN 0.528 nan 8.190 nan 0.000 0.451 257 A N 0.448 123.112 122.820 -0.260 0.000 1.877 257 A HA -0.293 4.033 4.320 0.009 0.000 0.216 257 A C 2.077 179.406 177.584 -0.427 0.000 1.186 257 A CA 2.378 54.201 52.037 -0.356 0.000 0.620 257 A CB -0.836 17.914 19.000 -0.416 0.000 0.822 257 A HN 0.599 nan 8.150 nan 0.000 0.443 258 N N -1.661 116.597 118.700 -0.736 0.000 2.188 258 N HA -0.191 4.555 4.740 0.009 0.000 0.184 258 N C 1.549 177.044 175.510 -0.024 0.000 1.018 258 N CA 1.750 54.447 53.050 -0.588 0.000 0.858 258 N CB -0.473 37.742 38.487 -0.454 0.000 0.989 258 N HN 0.534 nan 8.380 nan 0.000 0.426 259 Y N -0.211 120.082 120.300 -0.012 0.000 2.145 259 Y HA -0.157 4.400 4.550 0.011 0.000 0.286 259 Y C 1.703 177.585 175.900 -0.030 0.000 1.145 259 Y CA 1.681 59.714 58.100 -0.112 0.000 1.148 259 Y CB -0.588 37.879 38.460 0.011 0.000 0.981 259 Y HN 0.038 nan 8.280 nan 0.000 0.507 260 F N 0.693 120.751 119.950 0.180 0.000 2.102 260 F HA -0.183 4.349 4.527 0.009 0.000 0.298 260 F C 2.612 178.522 175.800 0.184 0.000 1.105 260 F CA 2.190 60.273 58.000 0.139 0.000 1.239 260 F CB -0.660 38.279 39.000 -0.102 0.000 0.991 260 F HN -0.035 nan 8.300 nan 0.000 0.474 261 K N 0.238 120.820 120.400 0.302 0.000 2.057 261 K HA -0.160 4.165 4.320 0.009 0.000 0.207 261 K C 2.198 178.902 176.600 0.173 0.000 1.049 261 K CA 1.223 57.691 56.287 0.301 0.000 0.931 261 K CB -0.316 32.387 32.500 0.338 0.000 0.714 261 K HN 0.203 nan 8.250 nan 0.000 0.440 262 A N 0.341 123.200 122.820 0.064 0.000 1.972 262 A HA -0.151 4.174 4.320 0.009 0.000 0.219 262 A C 1.059 178.495 177.584 -0.247 0.000 1.169 262 A CA 1.478 53.472 52.037 -0.073 0.000 0.635 262 A CB -0.638 18.299 19.000 -0.106 0.000 0.810 262 A HN 0.468 nan 8.150 nan 0.000 0.446 263 H N -1.530 117.412 119.070 -0.213 0.000 2.538 263 H HA 0.387 4.949 4.556 0.010 0.000 0.286 263 H C 1.356 176.666 175.328 -0.031 0.000 1.035 263 H CA 0.539 56.465 56.048 -0.204 0.000 1.169 263 H CB 0.086 29.613 29.762 -0.391 0.000 1.417 263 H HN 0.579 nan 8.280 nan 0.000 0.567 264 G N -0.430 108.442 108.800 0.119 0.000 2.141 264 G HA2 -0.261 3.704 3.960 0.009 0.000 0.231 264 G HA3 -0.261 3.704 3.960 0.009 0.000 0.231 264 G C 0.088 175.109 174.900 0.202 0.000 0.984 264 G CA -0.198 44.987 45.100 0.142 0.000 0.660 264 G HN 0.474 nan 8.290 nan 0.000 0.525 265 W N 1.413 122.790 121.300 0.128 0.000 2.347 265 W HA 0.380 5.047 4.660 0.011 0.000 0.333 265 W C -0.293 176.321 176.519 0.158 0.000 1.383 265 W CA 0.439 57.890 57.345 0.177 0.000 1.283 265 W CB 0.701 30.330 29.460 0.281 0.000 1.253 265 W HN 0.125 nan 8.180 nan 0.000 0.563 266 V N 8.187 127.850 119.914 -0.419 0.000 2.333 266 V HA 0.047 4.172 4.120 0.009 0.000 0.274 266 V C 0.597 176.538 176.094 -0.254 0.000 1.028 266 V CA -0.797 61.373 62.300 -0.215 0.000 0.851 266 V CB 1.009 32.734 31.823 -0.164 0.000 1.000 266 V HN 0.402 nan 8.190 nan 0.000 0.456 267 K N 3.821 124.290 120.400 0.115 0.000 2.453 267 K HA 0.257 4.582 4.320 0.009 0.000 0.280 267 K C 1.290 178.009 176.600 0.199 0.000 1.045 267 K CA 1.176 57.644 56.287 0.301 0.000 1.059 267 K CB -0.033 32.657 32.500 0.316 0.000 0.901 267 K HN 1.071 nan 8.250 nan 0.000 0.475 268 G N 2.990 111.960 108.800 0.283 0.000 2.205 268 G HA2 -0.270 3.695 3.960 0.009 0.000 0.261 268 G HA3 -0.270 3.695 3.960 0.009 0.000 0.261 268 G C -0.018 174.957 174.900 0.126 0.000 0.980 268 G CA 0.369 45.604 45.100 0.225 0.000 0.632 268 G HN 0.757 nan 8.290 nan 0.000 0.533 269 D N 0.906 121.313 120.400 0.010 0.000 2.304 269 D HA 0.471 5.117 4.640 0.009 0.000 0.247 269 D C 1.010 177.287 176.300 -0.038 0.000 1.089 269 D CA -0.195 53.798 54.000 -0.012 0.000 0.910 269 D CB 0.444 41.192 40.800 -0.087 0.000 1.199 269 D HN 0.474 nan 8.370 nan 0.000 0.426 270 Q N 0.953 120.774 119.800 0.035 0.000 2.395 270 Q HA 0.109 4.454 4.340 0.009 0.000 0.271 270 Q C 0.963 176.876 176.000 -0.145 0.000 1.026 270 Q CA -0.471 55.343 55.803 0.018 0.000 0.900 270 Q CB 1.342 30.117 28.738 0.062 0.000 1.266 270 Q HN 0.293 nan 8.270 nan 0.000 0.430 271 V N 0.612 120.389 119.914 -0.229 0.000 2.341 271 V HA 0.148 4.273 4.120 0.009 0.000 0.240 271 V C 0.284 176.177 176.094 -0.336 0.000 1.035 271 V CA 1.536 63.557 62.300 -0.465 0.000 1.033 271 V CB 0.090 31.220 31.823 -1.155 0.000 0.678 271 V HN 0.849 nan 8.190 nan 0.000 0.464 272 A N -1.102 121.545 122.820 -0.289 0.000 2.612 272 A HA 0.711 5.037 4.320 0.009 0.000 0.293 272 A C -1.654 176.212 177.584 0.470 0.000 1.075 272 A CA -0.338 51.737 52.037 0.062 0.000 0.680 272 A CB 1.951 20.922 19.000 -0.049 0.000 1.279 272 A HN -0.014 nan 8.150 nan 0.000 0.411 273 V N 2.415 122.622 119.914 0.489 0.000 2.531 273 V HA 0.446 4.571 4.120 0.009 0.000 0.301 273 V C 0.173 176.440 176.094 0.288 0.000 1.034 273 V CA -0.362 62.157 62.300 0.366 0.000 0.865 273 V CB 1.697 33.590 31.823 0.117 0.000 0.995 273 V HN 0.997 nan 8.190 nan 0.000 0.424 274 M N 4.025 123.503 119.600 -0.203 0.000 2.245 274 M HA 0.555 5.041 4.480 0.009 0.000 0.344 274 M C 0.259 176.444 176.300 -0.191 0.000 1.170 274 M CA 0.105 54.953 55.300 -0.754 0.000 1.135 274 M CB 0.890 32.765 32.600 -1.208 0.000 1.574 274 M HN 0.830 nan 8.290 nan 0.000 0.452 275 A N 4.313 127.068 122.820 -0.109 0.000 2.306 275 A HA 0.602 4.928 4.320 0.009 0.000 0.330 275 A C -0.812 176.772 177.584 0.001 0.000 1.146 275 A CA -0.911 51.186 52.037 0.100 0.000 0.827 275 A CB 0.680 19.751 19.000 0.118 0.000 1.178 275 A HN 0.863 nan 8.150 nan 0.000 0.490 276 N N 0.123 118.842 118.700 0.033 0.000 2.473 276 N HA 0.644 5.389 4.740 0.009 0.000 0.291 276 N C 0.348 175.861 175.510 0.004 0.000 1.083 276 N CA 1.130 54.184 53.050 0.008 0.000 0.951 276 N CB 1.542 40.032 38.487 0.006 0.000 1.164 276 N HN 1.430 nan 8.380 nan 0.000 0.480 277 G N 0.798 109.597 108.800 -0.001 0.000 2.592 277 G HA2 -0.105 3.861 3.960 0.009 0.000 0.684 277 G HA3 -0.105 3.861 3.960 0.009 0.000 0.684 277 G C -1.667 173.185 174.900 -0.079 0.000 1.291 277 G CA -0.794 44.282 45.100 -0.040 0.000 0.891 277 G HN 0.438 nan 8.290 nan 0.000 0.544 278 Q N -0.978 118.714 119.800 -0.179 0.000 2.394 278 Q HA 0.715 5.060 4.340 0.009 0.000 0.273 278 Q C -0.097 175.552 176.000 -0.584 0.000 1.089 278 Q CA -0.266 55.320 55.803 -0.361 0.000 0.812 278 Q CB 2.165 30.869 28.738 -0.056 0.000 1.353 278 Q HN 1.819 nan 8.270 nan 0.000 0.438 279 A N 2.621 124.781 122.820 -1.100 0.000 3.297 279 A HA 0.362 4.687 4.320 0.009 0.000 0.304 279 A C -1.650 175.683 177.584 -0.418 0.000 0.963 279 A CA -0.976 50.643 52.037 -0.698 0.000 0.935 279 A CB 0.338 18.896 19.000 -0.738 0.000 1.093 279 A HN 0.408 nan 8.150 nan 0.000 0.480 280 P HA -0.096 nan 4.420 nan 0.000 0.222 280 P C 1.401 178.666 177.300 -0.058 0.000 1.147 280 P CA 1.704 64.780 63.100 -0.040 0.000 0.790 280 P CB 0.139 31.843 31.700 0.006 0.000 0.780 281 G N -0.331 108.411 108.800 -0.097 0.000 2.623 281 G HA2 0.074 4.040 3.960 0.009 0.000 0.214 281 G HA3 0.074 4.040 3.960 0.009 0.000 0.214 281 G C 0.701 175.554 174.900 -0.078 0.000 1.138 281 G CA -0.013 45.042 45.100 -0.076 0.000 0.794 281 G HN 0.216 nan 8.290 nan 0.000 0.535 282 L N 1.161 122.308 121.223 -0.126 0.000 2.309 282 L HA 0.362 4.707 4.340 0.009 0.000 0.282 282 L C -2.257 174.608 176.870 -0.010 0.000 1.036 282 L CA -2.051 52.718 54.840 -0.119 0.000 0.806 282 L CB 1.827 43.636 42.059 -0.418 0.000 1.220 282 L HN -0.145 nan 8.230 nan 0.000 0.429 283 P HA 0.074 nan 4.420 nan 0.000 0.268 283 P C -1.344 176.037 177.300 0.135 0.000 1.205 283 P CA -0.135 63.018 63.100 0.087 0.000 0.771 283 P CB 0.439 32.189 31.700 0.084 0.000 0.858 284 N N 0.230 118.967 118.700 0.061 0.000 2.469 284 N HA 0.826 5.572 4.740 0.009 0.000 0.286 284 N C -0.570 174.941 175.510 0.002 0.000 1.275 284 N CA -0.778 52.311 53.050 0.065 0.000 0.790 284 N CB 1.712 40.225 38.487 0.044 0.000 1.446 284 N HN 0.622 nan 8.380 nan 0.000 0.501 285 G N -1.768 107.036 108.800 0.006 0.000 2.339 285 G HA2 0.070 4.036 3.960 0.009 0.000 0.381 285 G HA3 0.070 4.036 3.960 0.009 0.000 0.381 285 G C -0.286 174.623 174.900 0.015 0.000 1.400 285 G CA -0.460 44.626 45.100 -0.023 0.000 1.002 285 G HN 0.890 nan 8.290 nan 0.000 0.633 286 F N -0.408 119.597 119.950 0.091 0.000 2.451 286 F HA 0.241 4.774 4.527 0.010 0.000 0.299 286 F C 1.893 177.805 175.800 0.186 0.000 1.101 286 F CA 1.346 59.464 58.000 0.197 0.000 1.436 286 F CB -0.061 39.129 39.000 0.317 0.000 1.074 286 F HN 0.346 nan 8.300 nan 0.000 0.553 287 K N 0.764 120.883 120.400 -0.469 0.000 2.426 287 K HA 0.065 4.391 4.320 0.009 0.000 0.193 287 K C 0.896 177.361 176.600 -0.225 0.000 1.028 287 K CA 0.616 56.704 56.287 -0.332 0.000 1.047 287 K CB -0.132 32.080 32.500 -0.480 0.000 0.821 287 K HN 0.444 nan 8.250 nan 0.000 0.513 288 T N -0.010 114.439 114.554 -0.175 0.000 2.813 288 T HA 0.233 4.589 4.350 0.009 0.000 0.297 288 T C -0.230 174.320 174.700 -0.250 0.000 1.036 288 T CA -0.607 61.365 62.100 -0.213 0.000 1.044 288 T CB 1.248 70.069 68.868 -0.077 0.000 0.993 288 T HN -0.059 nan 8.240 nan 0.000 0.535 289 K N 1.044 121.154 120.400 -0.482 0.000 2.588 289 K HA 0.493 4.819 4.320 0.009 0.000 0.250 289 K C -2.270 173.977 176.600 -0.587 0.000 0.972 289 K CA -0.667 55.399 56.287 -0.370 0.000 0.821 289 K CB 1.151 33.493 32.500 -0.263 0.000 1.249 289 K HN 0.741 nan 8.250 nan 0.000 0.442 290 Y N 0.635 120.915 120.300 -0.032 0.000 2.553 290 Y HA 0.395 4.950 4.550 0.009 0.000 0.347 290 Y C 0.131 176.034 175.900 0.004 0.000 1.019 290 Y CA -0.892 57.194 58.100 -0.023 0.000 1.032 290 Y CB 2.284 40.721 38.460 -0.038 0.000 1.284 290 Y HN 0.626 nan 8.280 nan 0.000 0.466 291 S N 1.406 117.213 115.700 0.177 0.000 2.603 291 S HA 0.242 4.717 4.470 0.009 0.000 0.268 291 S C 0.889 175.575 174.600 0.144 0.000 1.317 291 S CA -0.657 57.616 58.200 0.122 0.000 1.012 291 S CB 0.605 63.854 63.200 0.081 0.000 0.926 291 S HN 0.548 nan 8.310 nan 0.000 0.539 292 I N 1.639 122.292 120.570 0.139 0.000 2.361 292 I HA -0.119 4.057 4.170 0.009 0.000 0.251 292 I C 2.716 178.903 176.117 0.118 0.000 1.133 292 I CA 1.393 62.795 61.300 0.171 0.000 1.413 292 I CB -2.063 36.019 38.000 0.135 0.000 1.073 292 I HN 0.900 nan 8.210 nan 0.000 0.424 293 S N 0.465 116.212 115.700 0.078 0.000 2.368 293 S HA -0.227 4.248 4.470 0.009 0.000 0.225 293 S C 1.969 176.589 174.600 0.033 0.000 1.030 293 S CA 1.423 59.652 58.200 0.049 0.000 0.999 293 S CB -0.047 63.175 63.200 0.037 0.000 0.844 293 S HN 0.524 nan 8.310 nan 0.000 0.459 294 Q N 0.201 120.026 119.800 0.042 0.000 2.124 294 Q HA -0.002 4.344 4.340 0.009 0.000 0.202 294 Q C 2.295 178.252 176.000 -0.072 0.000 0.977 294 Q CA 1.487 57.295 55.803 0.007 0.000 0.850 294 Q CB -0.287 28.495 28.738 0.074 0.000 0.901 294 Q HN 0.526 nan 8.270 nan 0.000 0.429 295 L N 0.016 121.203 121.223 -0.060 0.000 2.093 295 L HA -0.156 4.189 4.340 0.009 0.000 0.208 295 L C 2.484 179.301 176.870 -0.088 0.000 1.085 295 L CA 0.837 55.587 54.840 -0.150 0.000 0.755 295 L CB -0.563 41.415 42.059 -0.135 0.000 0.904 295 L HN 0.213 nan 8.230 nan 0.000 0.435 296 A N 0.199 123.019 122.820 0.001 0.000 1.873 296 A HA -0.142 4.184 4.320 0.009 0.000 0.215 296 A C 2.511 180.075 177.584 -0.034 0.000 1.186 296 A CA 1.603 53.645 52.037 0.008 0.000 0.616 296 A CB -0.701 18.318 19.000 0.032 0.000 0.823 296 A HN 0.375 nan 8.150 nan 0.000 0.442 297 A N -0.475 122.320 122.820 -0.041 0.000 2.070 297 A HA 0.226 4.552 4.320 0.009 0.000 0.220 297 A C 2.202 179.737 177.584 -0.082 0.000 1.159 297 A CA 1.740 53.748 52.037 -0.050 0.000 0.656 297 A CB -0.643 18.334 19.000 -0.039 0.000 0.800 297 A HN 1.052 nan 8.150 nan 0.000 0.453 298 A N -2.016 120.729 122.820 -0.126 0.000 2.218 298 A HA 0.430 4.755 4.320 0.009 0.000 0.209 298 A C 1.615 179.093 177.584 -0.176 0.000 1.168 298 A CA 1.169 53.101 52.037 -0.175 0.000 0.804 298 A CB -0.564 18.276 19.000 -0.268 0.000 0.834 298 A HN 1.799 nan 8.150 nan 0.000 0.482 299 G N -1.370 107.351 108.800 -0.133 0.000 2.143 299 G HA2 -0.124 3.842 3.960 0.009 0.000 0.175 299 G HA3 -0.124 3.842 3.960 0.009 0.000 0.175 299 G C -0.163 174.669 174.900 -0.114 0.000 1.004 299 G CA 0.007 45.039 45.100 -0.115 0.000 0.671 299 G HN 0.371 nan 8.290 nan 0.000 0.512 300 L N 1.049 122.209 121.223 -0.104 0.000 2.334 300 L HA 0.877 5.222 4.340 0.009 0.000 0.272 300 L C 0.491 177.416 176.870 0.090 0.000 1.020 300 L CA -0.475 54.335 54.840 -0.050 0.000 0.812 300 L CB 2.222 44.181 42.059 -0.167 0.000 1.264 300 L HN 0.338 nan 8.230 nan 0.000 0.439 301 T N -0.887 113.754 114.554 0.144 0.000 2.952 301 T HA 0.529 4.884 4.350 0.009 0.000 0.305 301 T C -2.942 171.850 174.700 0.154 0.000 1.064 301 T CA -1.921 60.257 62.100 0.130 0.000 1.008 301 T CB 2.097 70.990 68.868 0.043 0.000 1.078 301 T HN 0.270 nan 8.240 nan 0.000 0.459 302 P HA 0.287 nan 4.420 nan 0.000 0.279 302 P C 0.205 177.460 177.300 -0.074 0.000 1.239 302 P CA -0.373 62.626 63.100 -0.168 0.000 0.789 302 P CB 1.334 32.711 31.700 -0.539 0.000 0.933 303 Q N 0.427 120.197 119.800 -0.050 0.000 2.297 303 Q HA -0.044 4.301 4.340 0.009 0.000 0.204 303 Q C 0.517 176.500 176.000 -0.027 0.000 0.962 303 Q CA 1.048 56.827 55.803 -0.039 0.000 0.879 303 Q CB 0.220 28.923 28.738 -0.058 0.000 0.947 303 Q HN 0.537 nan 8.270 nan 0.000 0.462 304 Q N -0.057 119.723 119.800 -0.034 0.000 2.397 304 Q HA 0.410 4.756 4.340 0.009 0.000 0.275 304 Q C -2.609 173.368 176.000 -0.038 0.000 1.090 304 Q CA -2.309 53.490 55.803 -0.007 0.000 0.809 304 Q CB 1.555 30.317 28.738 0.039 0.000 1.362 304 Q HN -0.088 nan 8.270 nan 0.000 0.431 305 P HA 0.081 nan 4.420 nan 0.000 0.266 305 P C 0.239 177.530 177.300 -0.016 0.000 1.195 305 P CA 0.164 63.249 63.100 -0.025 0.000 0.768 305 P CB 0.528 32.228 31.700 -0.000 0.000 0.838 306 L N 1.609 122.809 121.223 -0.038 0.000 2.591 306 L HA 0.150 4.496 4.340 0.009 0.000 0.228 306 L C 1.710 178.650 176.870 0.116 0.000 1.133 306 L CA 0.483 55.337 54.840 0.023 0.000 0.880 306 L CB -0.997 41.024 42.059 -0.063 0.000 1.033 306 L HN 0.712 nan 8.230 nan 0.000 0.450 307 G N 1.585 110.411 108.800 0.042 0.000 2.622 307 G HA2 -0.436 3.529 3.960 0.009 0.000 0.307 307 G HA3 -0.436 3.529 3.960 0.009 0.000 0.307 307 G C 0.489 175.367 174.900 -0.038 0.000 1.226 307 G CA 0.860 45.961 45.100 0.002 0.000 0.997 307 G HN 0.484 nan 8.290 nan 0.000 0.551 308 N N 0.750 119.372 118.700 -0.130 0.000 2.280 308 N HA 0.152 4.897 4.740 0.009 0.000 0.192 308 N C 0.182 175.602 175.510 -0.150 0.000 1.109 308 N CA -0.081 52.887 53.050 -0.137 0.000 0.855 308 N CB 0.100 38.496 38.487 -0.151 0.000 0.974 308 N HN 0.502 nan 8.380 nan 0.000 0.482 309 H N 1.199 120.265 119.070 -0.007 0.000 2.929 309 H HA 0.047 4.608 4.556 0.009 0.000 0.317 309 H C 0.666 176.000 175.328 0.011 0.000 1.031 309 H CA 0.581 56.630 56.048 0.002 0.000 1.466 309 H CB 0.989 30.754 29.762 0.005 0.000 1.482 309 H HN 0.249 nan 8.280 nan 0.000 0.561 310 Q N 1.984 121.857 119.800 0.122 0.000 2.281 310 Q HA 0.050 4.396 4.340 0.009 0.000 0.215 310 Q C 0.395 176.455 176.000 0.101 0.000 0.867 310 Q CA 0.275 56.129 55.803 0.085 0.000 0.940 310 Q CB 1.066 29.831 28.738 0.045 0.000 1.111 310 Q HN 0.770 nan 8.270 nan 0.000 0.513 311 Q N -1.136 118.735 119.800 0.119 0.000 2.501 311 Q HA 0.845 5.190 4.340 0.009 0.000 0.288 311 Q C -1.434 174.641 176.000 0.124 0.000 1.051 311 Q CA -1.128 54.741 55.803 0.109 0.000 0.788 311 Q CB 2.357 31.127 28.738 0.054 0.000 1.469 311 Q HN -0.062 nan 8.270 nan 0.000 0.416 312 A N 0.687 123.585 122.820 0.130 0.000 2.608 312 A HA 0.659 4.984 4.320 0.009 0.000 0.292 312 A C -0.899 176.754 177.584 0.115 0.000 1.066 312 A CA -0.343 51.769 52.037 0.126 0.000 0.676 312 A CB 1.483 20.625 19.000 0.237 0.000 1.277 312 A HN 0.960 nan 8.150 nan 0.000 0.413 313 S N -0.022 115.727 115.700 0.082 0.000 2.617 313 S HA 0.620 5.096 4.470 0.009 0.000 0.269 313 S C -0.307 174.356 174.600 0.105 0.000 1.292 313 S CA -0.405 57.847 58.200 0.086 0.000 1.010 313 S CB 1.108 64.356 63.200 0.081 0.000 0.944 313 S HN 1.711 nan 8.310 nan 0.000 0.536 314 L N 2.566 123.886 121.223 0.161 0.000 2.264 314 L HA 0.529 4.875 4.340 0.009 0.000 0.287 314 L C -1.087 175.827 176.870 0.073 0.000 1.039 314 L CA -0.492 54.405 54.840 0.094 0.000 0.829 314 L CB 0.120 42.231 42.059 0.087 0.000 1.211 314 L HN 0.728 nan 8.230 nan 0.000 0.427 315 L N 5.220 126.463 121.223 0.032 0.000 2.322 315 L HA 0.633 4.978 4.340 0.009 0.000 0.279 315 L C 0.023 176.887 176.870 -0.010 0.000 1.036 315 L CA -0.674 54.142 54.840 -0.039 0.000 0.807 315 L CB 1.469 43.387 42.059 -0.234 0.000 1.226 315 L HN 0.591 nan 8.230 nan 0.000 0.433 316 R N 3.431 123.860 120.500 -0.119 0.000 2.483 316 R HA 0.585 4.930 4.340 0.009 0.000 0.303 316 R C -1.733 174.496 176.300 -0.119 0.000 0.987 316 R CA -0.558 55.365 56.100 -0.296 0.000 0.881 316 R CB 1.303 31.289 30.300 -0.524 0.000 1.177 316 R HN 0.618 nan 8.270 nan 0.000 0.451 317 L N 3.170 124.378 121.223 -0.024 0.000 2.307 317 L HA 0.313 4.658 4.340 0.009 0.000 0.284 317 L C -0.248 176.785 176.870 0.272 0.000 1.023 317 L CA -0.910 53.983 54.840 0.088 0.000 0.810 317 L CB 1.725 43.704 42.059 -0.134 0.000 1.231 317 L HN 0.547 nan 8.230 nan 0.000 0.423 318 D N 2.856 123.488 120.400 0.387 0.000 2.374 318 D HA 0.123 4.768 4.640 0.009 0.000 0.240 318 D C 0.548 177.003 176.300 0.258 0.000 1.229 318 D CA -0.299 53.890 54.000 0.314 0.000 0.895 318 D CB 1.384 42.385 40.800 0.335 0.000 1.046 318 D HN 0.295 nan 8.370 nan 0.000 0.498 319 V N 2.160 122.171 119.914 0.163 0.000 3.331 319 V HA 0.483 4.608 4.120 0.009 0.000 0.332 319 V C 1.458 177.582 176.094 0.050 0.000 1.341 319 V CA 0.344 62.742 62.300 0.163 0.000 1.218 319 V CB -0.236 31.702 31.823 0.192 0.000 1.152 319 V HN 0.665 nan 8.190 nan 0.000 0.445 320 G N 1.978 110.775 108.800 -0.005 0.000 4.655 320 G HA2 -0.447 3.518 3.960 0.009 0.000 0.220 320 G HA3 -0.447 3.518 3.960 0.009 0.000 0.220 320 G C 1.265 176.124 174.900 -0.068 0.000 1.403 320 G CA 1.297 46.377 45.100 -0.032 0.000 0.931 320 G HN 1.225 nan 8.290 nan 0.000 0.654 321 T N -0.128 114.400 114.554 -0.044 0.000 3.072 321 T HA 0.482 4.837 4.350 0.009 0.000 0.266 321 T C 1.548 176.200 174.700 -0.079 0.000 1.127 321 T CA 1.772 63.846 62.100 -0.044 0.000 1.107 321 T CB 0.287 69.148 68.868 -0.011 0.000 0.910 321 T HN 2.345 nan 8.240 nan 0.000 0.513 322 G N -0.435 108.276 108.800 -0.149 0.000 2.360 322 G HA2 0.428 4.394 3.960 0.009 0.000 0.276 322 G HA3 0.428 4.394 3.960 0.009 0.000 0.276 322 G C -2.148 172.547 174.900 -0.341 0.000 1.256 322 G CA -1.117 43.840 45.100 -0.239 0.000 0.890 322 G HN 0.165 nan 8.290 nan 0.000 0.486 323 Y N 0.506 120.840 120.300 0.055 0.000 2.429 323 Y HA 0.715 5.270 4.550 0.009 0.000 0.342 323 Y C 0.398 176.283 175.900 -0.025 0.000 1.004 323 Y CA -0.625 57.454 58.100 -0.035 0.000 1.075 323 Y CB 2.301 40.663 38.460 -0.163 0.000 1.214 323 Y HN 0.505 nan 8.280 nan 0.000 0.455 324 Q N 2.989 122.852 119.800 0.105 0.000 2.368 324 Q HA 0.381 4.726 4.340 0.009 0.000 0.263 324 Q C -1.832 174.195 176.000 0.044 0.000 1.009 324 Q CA -0.646 55.222 55.803 0.108 0.000 0.818 324 Q CB 0.773 29.620 28.738 0.182 0.000 1.239 324 Q HN 0.725 nan 8.270 nan 0.000 0.464 325 Y N 2.407 122.747 120.300 0.067 0.000 2.320 325 Y HA 0.429 4.985 4.550 0.010 0.000 0.324 325 Y C -0.650 175.254 175.900 0.007 0.000 1.190 325 Y CA -0.045 58.092 58.100 0.062 0.000 1.215 325 Y CB 0.943 39.373 38.460 -0.049 0.000 1.221 325 Y HN 0.559 nan 8.280 nan 0.000 0.486 326 W N 0.914 122.237 121.300 0.038 0.000 3.033 326 W HA 0.457 5.123 4.660 0.010 0.000 0.336 326 W C -1.696 174.792 176.519 -0.052 0.000 1.173 326 W CA -1.229 56.131 57.345 0.024 0.000 1.185 326 W CB 0.766 30.196 29.460 -0.050 0.000 1.425 326 W HN 0.272 nan 8.180 nan 0.000 0.536 327 Y N 1.744 122.176 120.300 0.221 0.000 2.477 327 Y HA 0.475 5.031 4.550 0.009 0.000 0.349 327 Y C 1.032 176.958 175.900 0.043 0.000 0.977 327 Y CA -0.573 57.589 58.100 0.102 0.000 1.214 327 Y CB 0.477 38.974 38.460 0.061 0.000 1.124 327 Y HN 0.457 nan 8.280 nan 0.000 0.521 328 G N 5.085 113.925 108.800 0.066 0.000 2.355 328 G HA2 0.480 4.445 3.960 0.009 0.000 0.276 328 G HA3 0.480 4.445 3.960 0.009 0.000 0.276 328 G C -0.413 174.493 174.900 0.009 0.000 1.198 328 G CA -0.493 44.560 45.100 -0.077 0.000 0.876 328 G HN 0.567 nan 8.290 nan 0.000 0.478 329 L N 3.220 124.424 121.223 -0.032 0.000 2.376 329 L HA 0.330 4.675 4.340 0.009 0.000 0.267 329 L C -1.239 175.623 176.870 -0.013 0.000 1.035 329 L CA -2.176 52.587 54.840 -0.128 0.000 0.800 329 L CB 1.950 43.792 42.059 -0.362 0.000 1.290 329 L HN 0.285 nan 8.230 nan 0.000 0.462 330 P HA -0.158 nan 4.420 nan 0.000 0.216 330 P C 0.823 178.151 177.300 0.047 0.000 1.154 330 P CA 1.292 64.419 63.100 0.046 0.000 0.865 330 P CB 0.127 31.847 31.700 0.034 0.000 0.789 331 N N -1.744 116.884 118.700 -0.119 0.000 2.289 331 N HA -0.149 4.597 4.740 0.009 0.000 0.184 331 N C 1.424 176.944 175.510 0.017 0.000 1.016 331 N CA 0.814 53.720 53.050 -0.239 0.000 0.872 331 N CB -0.989 37.008 38.487 -0.816 0.000 0.973 331 N HN 0.162 nan 8.380 nan 0.000 0.433 332 F N 0.267 120.151 119.950 -0.110 0.000 2.113 332 F HA -0.183 4.350 4.527 0.009 0.000 0.297 332 F C 2.293 178.108 175.800 0.024 0.000 1.103 332 F CA 1.063 59.013 58.000 -0.084 0.000 1.248 332 F CB -0.502 38.423 39.000 -0.125 0.000 0.999 332 F HN 0.010 nan 8.300 nan 0.000 0.475 333 Y N 1.001 121.381 120.300 0.134 0.000 2.207 333 Y HA -0.228 4.328 4.550 0.010 0.000 0.287 333 Y C 2.461 178.330 175.900 -0.052 0.000 1.156 333 Y CA 2.221 60.364 58.100 0.071 0.000 1.182 333 Y CB -0.959 37.574 38.460 0.120 0.000 0.979 333 Y HN 0.034 nan 8.280 nan 0.000 0.521 334 T N 0.936 115.494 114.554 0.007 0.000 2.788 334 T HA -0.196 4.159 4.350 0.009 0.000 0.268 334 T C 1.969 176.494 174.700 -0.292 0.000 1.044 334 T CA 1.930 63.982 62.100 -0.079 0.000 1.139 334 T CB -0.411 68.561 68.868 0.173 0.000 0.867 334 T HN 0.362 nan 8.240 nan 0.000 0.454 335 I N 1.802 122.269 120.570 -0.172 0.000 2.286 335 I HA -0.168 4.007 4.170 0.009 0.000 0.248 335 I C 2.876 178.811 176.117 -0.304 0.000 1.115 335 I CA 1.524 62.723 61.300 -0.168 0.000 1.392 335 I CB -0.784 37.127 38.000 -0.149 0.000 1.065 335 I HN 0.382 nan 8.210 nan 0.000 0.418 336 T N -1.360 112.889 114.554 -0.510 0.000 3.007 336 T HA -0.078 4.277 4.350 0.009 0.000 0.270 336 T C 1.875 176.306 174.700 -0.448 0.000 1.107 336 T CA 0.497 62.234 62.100 -0.605 0.000 1.118 336 T CB -0.209 68.047 68.868 -1.020 0.000 0.889 336 T HN 0.154 nan 8.240 nan 0.000 0.506 337 R N -0.314 119.910 120.500 -0.460 0.000 2.237 337 R HA 0.107 4.452 4.340 0.009 0.000 0.219 337 R C 1.621 177.744 176.300 -0.295 0.000 1.080 337 R CA 0.634 56.519 56.100 -0.359 0.000 0.995 337 R CB -0.973 29.036 30.300 -0.486 0.000 0.875 337 R HN 0.581 nan 8.270 nan 0.000 0.462 338 Y N 0.214 120.244 120.300 -0.449 0.000 2.365 338 Y HA 0.097 4.652 4.550 0.008 0.000 0.293 338 Y C 0.436 175.963 175.900 -0.622 0.000 1.119 338 Y CA 0.676 58.465 58.100 -0.519 0.000 1.203 338 Y CB 0.574 38.793 38.460 -0.401 0.000 1.026 338 Y HN -0.064 nan 8.280 nan 0.000 0.549 339 N N -0.345 118.010 118.700 -0.575 0.000 2.578 339 N HA 0.005 4.751 4.740 0.009 0.000 0.282 339 N C -2.032 173.130 175.510 -0.580 0.000 1.119 339 N CA -0.377 52.177 53.050 -0.827 0.000 0.948 339 N CB 0.376 37.901 38.487 -1.603 0.000 1.546 339 N HN 0.060 nan 8.380 nan 0.000 0.525 340 H N 1.398 120.194 119.070 -0.457 0.000 3.629 340 H HA 0.216 4.778 4.556 0.010 0.000 0.245 340 H C -0.109 174.973 175.328 -0.410 0.000 1.599 340 H CA 0.276 56.052 56.048 -0.454 0.000 1.557 340 H CB -0.645 29.073 29.762 -0.075 0.000 1.823 340 H HN 0.377 nan 8.280 nan 0.000 0.614 341 S N 0.779 116.171 115.700 -0.513 0.000 2.562 341 S HA 0.175 4.650 4.470 0.009 0.000 0.274 341 S C 1.078 175.565 174.600 -0.188 0.000 1.160 341 S CA -0.603 57.479 58.200 -0.196 0.000 0.933 341 S CB 1.099 64.277 63.200 -0.036 0.000 1.100 341 S HN 0.364 nan 8.310 nan 0.000 0.468 342 T N 3.568 118.150 114.554 0.048 0.000 2.708 342 T HA -0.083 4.273 4.350 0.009 0.000 0.266 342 T C 1.354 176.146 174.700 0.153 0.000 1.037 342 T CA 1.925 64.150 62.100 0.209 0.000 1.146 342 T CB -0.624 68.371 68.868 0.212 0.000 0.865 342 T HN 0.803 nan 8.240 nan 0.000 0.435 343 H N -1.067 117.947 119.070 -0.093 0.000 2.321 343 H HA -0.111 4.451 4.556 0.010 0.000 0.300 343 H C 2.218 177.470 175.328 -0.126 0.000 1.087 343 H CA 1.548 57.444 56.048 -0.253 0.000 1.319 343 H CB -0.150 29.141 29.762 -0.785 0.000 1.379 343 H HN 0.367 nan 8.280 nan 0.000 0.501 344 Y N 1.318 121.566 120.300 -0.087 0.000 2.097 344 Y HA -0.296 4.259 4.550 0.008 0.000 0.282 344 Y C 2.612 178.480 175.900 -0.053 0.000 1.152 344 Y CA 1.443 59.560 58.100 0.027 0.000 1.136 344 Y CB -0.519 37.910 38.460 -0.051 0.000 0.975 344 Y HN 0.154 nan 8.280 nan 0.000 0.498 345 A N -0.133 122.688 122.820 0.001 0.000 1.933 345 A HA -0.221 4.105 4.320 0.009 0.000 0.218 345 A C 2.228 179.742 177.584 -0.116 0.000 1.175 345 A CA 2.009 53.879 52.037 -0.278 0.000 0.628 345 A CB -0.842 17.618 19.000 -0.900 0.000 0.814 345 A HN 0.600 nan 8.150 nan 0.000 0.444 346 M N -0.066 119.593 119.600 0.097 0.000 2.175 346 M HA 0.062 4.548 4.480 0.009 0.000 0.264 346 M C 2.125 178.602 176.300 0.295 0.000 1.063 346 M CA 1.399 56.808 55.300 0.181 0.000 1.119 346 M CB -0.614 31.783 32.600 -0.337 0.000 1.377 346 M HN 0.383 nan 8.290 nan 0.000 0.415 347 A N -1.243 121.786 122.820 0.348 0.000 1.898 347 A HA -0.058 4.268 4.320 0.009 0.000 0.216 347 A C 2.182 179.747 177.584 -0.031 0.000 1.181 347 A CA 1.687 53.901 52.037 0.296 0.000 0.620 347 A CB -1.107 18.037 19.000 0.240 0.000 0.819 347 A HN 0.317 nan 8.150 nan 0.000 0.442 348 V N -1.737 118.033 119.914 -0.239 0.000 2.287 348 V HA -0.258 3.868 4.120 0.009 0.000 0.248 348 V C 2.224 178.309 176.094 -0.015 0.000 1.053 348 V CA 2.081 64.203 62.300 -0.297 0.000 1.027 348 V CB -0.834 30.709 31.823 -0.467 0.000 0.646 348 V HN 0.872 nan 8.190 nan 0.000 0.447 349 W N 0.898 122.133 121.300 -0.110 0.000 2.354 349 W HA -0.180 4.485 4.660 0.009 0.000 0.315 349 W C 2.558 179.109 176.519 0.053 0.000 1.206 349 W CA 1.839 59.178 57.345 -0.010 0.000 1.290 349 W CB -0.691 28.799 29.460 0.050 0.000 1.152 349 W HN 0.276 nan 8.180 nan 0.000 0.489 350 Q N -0.375 119.440 119.800 0.026 0.000 2.167 350 Q HA -0.191 4.155 4.340 0.009 0.000 0.202 350 Q C 2.128 178.135 176.000 0.012 0.000 0.970 350 Q CA 1.500 57.252 55.803 -0.084 0.000 0.855 350 Q CB -0.699 28.081 28.738 0.069 0.000 0.911 350 Q HN 0.300 nan 8.270 nan 0.000 0.438 351 L N 0.531 121.791 121.223 0.061 0.000 2.046 351 L HA -0.034 4.311 4.340 0.009 0.000 0.208 351 L C 2.087 179.029 176.870 0.121 0.000 1.077 351 L CA 2.268 57.162 54.840 0.091 0.000 0.747 351 L CB -1.030 41.070 42.059 0.069 0.000 0.896 351 L HN 0.129 nan 8.230 nan 0.000 0.432 352 G N -1.384 107.476 108.800 0.100 0.000 2.418 352 G HA2 -0.273 3.692 3.960 0.009 0.000 0.217 352 G HA3 -0.273 3.692 3.960 0.009 0.000 0.217 352 G C 1.467 176.468 174.900 0.169 0.000 1.158 352 G CA 0.781 45.967 45.100 0.143 0.000 0.771 352 G HN 0.555 nan 8.290 nan 0.000 0.545 353 Q N 0.096 119.934 119.800 0.064 0.000 2.079 353 Q HA 0.033 4.378 4.340 0.009 0.000 0.200 353 Q C 3.025 179.051 176.000 0.043 0.000 0.974 353 Q CA 1.149 56.968 55.803 0.027 0.000 0.840 353 Q CB -0.244 28.411 28.738 -0.138 0.000 0.898 353 Q HN 0.479 nan 8.270 nan 0.000 0.430 354 A N 0.294 123.138 122.820 0.040 0.000 1.902 354 A HA -0.137 4.188 4.320 0.009 0.000 0.217 354 A C 2.305 179.915 177.584 0.043 0.000 1.181 354 A CA 1.300 53.360 52.037 0.038 0.000 0.623 354 A CB -0.619 18.410 19.000 0.049 0.000 0.818 354 A HN 0.211 nan 8.150 nan 0.000 0.443 355 V N -0.217 119.756 119.914 0.098 0.000 2.358 355 V HA -0.212 3.913 4.120 0.009 0.000 0.246 355 V C 3.055 179.128 176.094 -0.036 0.000 1.047 355 V CA 1.794 64.145 62.300 0.085 0.000 1.035 355 V CB -1.199 30.768 31.823 0.239 0.000 0.658 355 V HN 0.610 nan 8.190 nan 0.000 0.452 356 A N -0.356 122.495 122.820 0.052 0.000 1.908 356 A HA -0.190 4.135 4.320 0.009 0.000 0.218 356 A C 2.240 179.725 177.584 -0.165 0.000 1.181 356 A CA 1.893 53.841 52.037 -0.149 0.000 0.627 356 A CB -0.526 18.559 19.000 0.141 0.000 0.818 356 A HN 0.498 nan 8.150 nan 0.000 0.445 357 L N -1.083 120.100 121.223 -0.066 0.000 2.072 357 L HA -0.137 4.209 4.340 0.009 0.000 0.205 357 L C 3.038 179.856 176.870 -0.086 0.000 1.079 357 L CA 0.948 55.753 54.840 -0.059 0.000 0.752 357 L CB -0.433 41.612 42.059 -0.022 0.000 0.906 357 L HN 0.436 nan 8.230 nan 0.000 0.436 358 A N -0.284 122.483 122.820 -0.089 0.000 2.070 358 A HA -0.174 4.151 4.320 0.009 0.000 0.220 358 A C 2.316 179.813 177.584 -0.144 0.000 1.159 358 A CA 1.186 53.166 52.037 -0.094 0.000 0.656 358 A CB -0.411 18.545 19.000 -0.073 0.000 0.800 358 A HN 0.327 nan 8.150 nan 0.000 0.453 359 R N -0.885 119.478 120.500 -0.228 0.000 2.119 359 R HA -0.012 4.334 4.340 0.009 0.000 0.222 359 R C 1.913 178.082 176.300 -0.218 0.000 1.088 359 R CA 1.185 57.105 56.100 -0.300 0.000 0.984 359 R CB -0.285 29.677 30.300 -0.564 0.000 0.884 359 R HN 0.404 nan 8.270 nan 0.000 0.447 360 V N 1.337 121.147 119.914 -0.174 0.000 2.427 360 V HA -0.190 3.936 4.120 0.009 0.000 0.248 360 V C 1.243 177.288 176.094 -0.082 0.000 1.051 360 V CA 1.350 63.583 62.300 -0.112 0.000 1.048 360 V CB -0.397 31.381 31.823 -0.076 0.000 0.666 360 V HN 0.285 nan 8.190 nan 0.000 0.456 361 Q N 0.000 119.754 119.800 -0.077 0.000 2.315 361 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 361 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 361 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481