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 1h29_1_B DATA FIRST_RESID 38 DATA SEQUENCE PGEKRADLIE IGAMERFGKL DLPKVAFRHD QHTTAVTGMG KDCAACHKSK DATA SEQUENCE DGKMSLKFMR LDDNSAAELK EIYHANCIGC HTDLAKAGKK TGPQDGECRS DATA SEQUENCE CHNPKPSAAS SWKEIGFDKS LHYRHVASKA IKPVGDPQKN CGACHHVYDE DATA SEQUENCE ASKKLVWGKN KEDSCRACHG EKPVDKRPAL DTAAHTACIS CHMDVAKTKA DATA SEQUENCE ETGPVNCAGC HAPEAQAKFK VVREVPRLDR GQPDAALILP VPGKDAPREM DATA SEQUENCE KGTMKPVAFD HKAHEAKAND CRTCHHVRID TCTACHTVNG TADSKFVQLE DATA SEQUENCE KAMHQPDSMR SCVGCHNTRV QQPTCAGCHG FIKPTKSDAQ CGVCHVAAPG DATA SEQUENCE FDAKQVEAGA LLNLKAEQRS QVAASMLSAR PQPKGTFDLN DIPEKVVIGS DATA SEQUENCE IAKEYQPSEF PHRKIVKTLI AGIGEDKLAA TFHIEKGTLC QGCHHNSPAS DATA SEQUENCE LTPPKCASCH GKXXXXXRGD RPGLKAAYHQ QCMGCHDRMK IEKPANTACV DATA SEQUENCE DCHK 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.306 177.300 0.011 0.000 1.155 38 P CA 0.000 63.106 63.100 0.011 0.000 0.800 38 P CB 0.000 31.706 31.700 0.010 0.000 0.726 39 G N -0.199 108.608 108.800 0.011 0.000 2.975 39 G HA2 0.360 4.320 3.960 0.000 0.000 0.159 39 G HA3 0.360 4.320 3.960 0.000 0.000 0.159 39 G C -0.359 174.549 174.900 0.013 0.000 1.525 39 G CA -0.316 44.789 45.100 0.010 0.000 1.075 39 G HN 0.304 nan 8.290 nan 0.000 0.574 40 E N -0.130 120.077 120.200 0.013 0.000 2.374 40 E HA 0.270 4.620 4.350 0.000 0.000 0.260 40 E C -0.431 176.184 176.600 0.025 0.000 1.101 40 E CA -0.088 56.322 56.400 0.017 0.000 0.907 40 E CB 0.768 30.476 29.700 0.013 0.000 1.014 40 E HN 0.153 nan 8.360 nan 0.000 0.427 41 K N 2.312 122.730 120.400 0.031 0.000 2.201 41 K HA 0.323 4.643 4.320 0.000 0.000 0.278 41 K C -0.227 176.405 176.600 0.055 0.000 1.027 41 K CA -0.100 56.213 56.287 0.045 0.000 0.909 41 K CB 1.180 33.707 32.500 0.045 0.000 1.062 41 K HN 0.277 nan 8.250 nan 0.000 0.465 42 R N 0.717 121.260 120.500 0.073 0.000 2.919 42 R HA 0.540 4.880 4.340 0.000 0.000 0.260 42 R C -0.208 176.175 176.300 0.139 0.000 1.067 42 R CA -0.701 55.453 56.100 0.091 0.000 1.003 42 R CB 1.715 32.062 30.300 0.079 0.000 1.192 42 R HN 0.674 nan 8.270 nan 0.000 0.488 43 A N 0.426 123.347 122.820 0.167 0.000 2.545 43 A HA 0.059 4.379 4.320 0.000 0.000 0.263 43 A C 0.129 177.898 177.584 0.309 0.000 1.202 43 A CA -0.122 52.070 52.037 0.259 0.000 0.959 43 A CB 0.264 19.387 19.000 0.206 0.000 1.124 43 A HN 0.740 nan 8.150 nan 0.000 0.543 44 D N 0.070 120.604 120.400 0.224 0.000 2.501 44 D HA 0.186 4.826 4.640 0.000 0.000 0.226 44 D C -0.016 176.402 176.300 0.197 0.000 1.198 44 D CA -0.207 53.928 54.000 0.225 0.000 0.830 44 D CB -0.414 40.508 40.800 0.203 0.000 1.014 44 D HN 0.342 nan 8.370 nan 0.000 0.496 45 L N 0.763 122.080 121.223 0.157 0.000 2.367 45 L HA 0.388 4.728 4.340 0.000 0.000 0.275 45 L C 0.271 177.206 176.870 0.108 0.000 1.129 45 L CA -0.261 54.650 54.840 0.118 0.000 0.839 45 L CB 1.005 43.106 42.059 0.071 0.000 1.133 45 L HN -0.124 nan 8.230 nan 0.000 0.453 46 I N 2.631 123.299 120.570 0.163 0.000 2.465 46 I HA 0.239 4.409 4.170 0.000 0.000 0.291 46 I C -0.108 176.053 176.117 0.073 0.000 1.014 46 I CA -0.461 60.910 61.300 0.119 0.000 1.093 46 I CB 2.218 40.337 38.000 0.199 0.000 1.267 46 I HN 0.596 nan 8.210 nan 0.000 0.431 47 E N 6.422 126.623 120.200 0.003 0.000 2.052 47 E HA 0.345 4.695 4.350 0.000 0.000 0.283 47 E C -0.691 175.873 176.600 -0.061 0.000 1.071 47 E CA -0.509 55.876 56.400 -0.025 0.000 0.851 47 E CB 0.728 30.407 29.700 -0.035 0.000 1.066 47 E HN 0.426 nan 8.360 nan 0.000 0.396 48 I N 3.553 124.053 120.570 -0.117 0.000 2.406 48 I HA 0.155 4.325 4.170 0.000 0.000 0.293 48 I C 1.085 177.092 176.117 -0.184 0.000 1.101 48 I CA 0.317 61.490 61.300 -0.211 0.000 1.334 48 I CB 0.807 38.547 38.000 -0.434 0.000 1.421 48 I HN 0.606 nan 8.210 nan 0.000 0.513 49 G N 4.135 112.873 108.800 -0.103 0.000 4.552 49 G HA2 0.359 4.319 3.960 0.000 0.000 0.281 49 G HA3 0.359 4.319 3.960 0.000 0.000 0.281 49 G C 0.980 175.881 174.900 0.002 0.000 1.037 49 G CA 0.350 45.418 45.100 -0.052 0.000 0.806 49 G HN 0.705 nan 8.290 nan 0.000 0.495 50 A N 0.413 123.248 122.820 0.026 0.000 2.019 50 A HA 0.050 4.371 4.320 0.000 0.000 0.219 50 A C 2.115 179.821 177.584 0.203 0.000 1.164 50 A CA 1.107 53.221 52.037 0.129 0.000 0.644 50 A CB -0.251 18.883 19.000 0.224 0.000 0.805 50 A HN 0.436 nan 8.150 nan 0.000 0.449 51 M N -1.173 118.537 119.600 0.184 0.000 2.619 51 M HA -0.030 4.451 4.480 0.000 0.000 0.251 51 M C 1.774 178.227 176.300 0.256 0.000 1.106 51 M CA 0.798 56.259 55.300 0.267 0.000 1.086 51 M CB -0.100 32.579 32.600 0.131 0.000 1.465 51 M HN 0.572 nan 8.290 nan 0.000 0.506 52 E N 0.857 121.137 120.200 0.133 0.000 2.333 52 E HA -0.165 4.186 4.350 0.000 0.000 0.198 52 E C 1.958 178.588 176.600 0.050 0.000 1.007 52 E CA 0.719 57.166 56.400 0.078 0.000 0.845 52 E CB 0.185 29.905 29.700 0.034 0.000 0.766 52 E HN 0.391 nan 8.360 nan 0.000 0.507 53 R N -0.652 119.861 120.500 0.021 0.000 2.105 53 R HA -0.138 4.202 4.340 0.000 0.000 0.239 53 R C 1.234 177.365 176.300 -0.282 0.000 1.135 53 R CA 1.251 57.235 56.100 -0.194 0.000 0.967 53 R CB -0.088 29.969 30.300 -0.406 0.000 0.861 53 R HN 0.244 nan 8.270 nan 0.000 0.442 54 F N -0.780 119.175 119.950 0.008 0.000 2.727 54 F HA 0.312 4.839 4.527 0.000 0.000 0.302 54 F C 1.050 176.852 175.800 0.003 0.000 1.097 54 F CA 0.370 58.373 58.000 0.006 0.000 1.330 54 F CB 0.924 39.928 39.000 0.007 0.000 1.084 54 F HN 0.078 nan 8.300 nan 0.000 0.578 55 G N -0.073 108.810 108.800 0.139 0.000 2.351 55 G HA2 -0.022 3.938 3.960 0.000 0.000 0.353 55 G HA3 -0.022 3.938 3.960 0.000 0.000 0.353 55 G C -1.304 173.636 174.900 0.067 0.000 1.358 55 G CA -1.320 43.830 45.100 0.083 0.000 0.995 55 G HN -0.145 nan 8.290 nan 0.000 0.611 56 K N 0.252 120.677 120.400 0.041 0.000 2.511 56 K HA 0.104 4.424 4.320 0.000 0.000 0.280 56 K C 0.590 177.208 176.600 0.030 0.000 1.008 56 K CA 0.096 56.401 56.287 0.029 0.000 1.050 56 K CB -0.044 32.467 32.500 0.019 0.000 0.889 56 K HN 0.402 nan 8.250 nan 0.000 0.484 57 L N 4.585 125.824 121.223 0.027 0.000 2.367 57 L HA -0.003 4.337 4.340 0.000 0.000 0.275 57 L C 1.423 178.298 176.870 0.007 0.000 1.129 57 L CA -0.457 54.396 54.840 0.022 0.000 0.839 57 L CB 0.570 42.645 42.059 0.028 0.000 1.133 57 L HN 0.622 nan 8.230 nan 0.000 0.453 58 D N 2.153 122.548 120.400 -0.008 0.000 2.103 58 D HA 0.050 4.690 4.640 0.000 0.000 0.199 58 D C 0.663 176.942 176.300 -0.034 0.000 0.978 58 D CA 1.289 55.275 54.000 -0.024 0.000 0.829 58 D CB 0.227 41.003 40.800 -0.039 0.000 0.981 58 D HN 0.280 nan 8.370 nan 0.000 0.464 59 L N 0.376 121.566 121.223 -0.054 0.000 2.331 59 L HA 0.368 4.708 4.340 0.000 0.000 0.268 59 L C -2.125 174.771 176.870 0.044 0.000 1.015 59 L CA -2.077 52.729 54.840 -0.057 0.000 0.807 59 L CB 1.097 42.988 42.059 -0.279 0.000 1.293 59 L HN -0.248 nan 8.230 nan 0.000 0.451 60 P HA 0.047 nan 4.420 nan 0.000 0.268 60 P C -0.907 176.480 177.300 0.145 0.000 1.208 60 P CA -0.106 63.053 63.100 0.099 0.000 0.777 60 P CB 0.353 32.107 31.700 0.090 0.000 0.875 61 K N 0.314 120.747 120.400 0.056 0.000 2.234 61 K HA 0.220 4.540 4.320 0.000 0.000 0.251 61 K C -0.441 176.128 176.600 -0.053 0.000 1.011 61 K CA -0.299 55.986 56.287 -0.004 0.000 0.889 61 K CB 0.180 32.664 32.500 -0.026 0.000 1.011 61 K HN 0.130 nan 8.250 nan 0.000 0.505 62 V N 1.869 121.697 119.914 -0.144 0.000 2.350 62 V HA 0.233 4.354 4.120 0.000 0.000 0.285 62 V C -0.119 175.925 176.094 -0.084 0.000 1.014 62 V CA -0.888 61.298 62.300 -0.191 0.000 0.831 62 V CB 1.024 32.623 31.823 -0.373 0.000 1.000 62 V HN 0.868 nan 8.190 nan 0.000 0.433 63 A N 5.350 128.158 122.820 -0.020 0.000 2.477 63 A HA 0.622 4.942 4.320 0.000 0.000 0.246 63 A C -0.827 176.836 177.584 0.131 0.000 1.078 63 A CA 0.221 52.285 52.037 0.044 0.000 0.770 63 A CB -0.011 19.008 19.000 0.031 0.000 1.011 63 A HN 0.866 nan 8.150 nan 0.000 0.494 64 F N 2.201 122.134 119.950 -0.030 0.000 2.585 64 F HA 0.506 5.034 4.527 0.000 0.000 0.319 64 F C -0.074 175.769 175.800 0.073 0.000 1.165 64 F CA -0.622 57.367 58.000 -0.018 0.000 0.949 64 F CB 1.608 40.538 39.000 -0.117 0.000 1.218 64 F HN 0.597 nan 8.300 nan 0.000 0.453 65 R N 5.490 125.800 120.500 -0.318 0.000 2.235 65 R HA 0.141 4.481 4.340 0.000 0.000 0.338 65 R C 1.127 177.238 176.300 -0.314 0.000 1.087 65 R CA -0.348 55.644 56.100 -0.181 0.000 0.948 65 R CB 0.276 30.525 30.300 -0.086 0.000 1.099 65 R HN 0.744 nan 8.270 nan 0.000 0.483 66 H N 2.568 121.546 119.070 -0.154 0.000 2.363 66 H HA -0.101 4.455 4.556 0.000 0.000 0.301 66 H C 0.504 175.881 175.328 0.080 0.000 1.074 66 H CA 1.673 57.741 56.048 0.033 0.000 1.354 66 H CB 0.672 30.613 29.762 0.298 0.000 1.397 66 H HN 0.548 nan 8.280 nan 0.000 0.516 67 D N 0.474 121.005 120.400 0.219 0.000 2.097 67 D HA -0.162 4.478 4.640 0.000 0.000 0.197 67 D C 2.244 178.577 176.300 0.055 0.000 0.984 67 D CA 0.754 54.855 54.000 0.169 0.000 0.826 67 D CB -0.419 40.465 40.800 0.142 0.000 0.973 67 D HN 0.470 nan 8.370 nan 0.000 0.460 68 Q N -0.193 119.601 119.800 -0.010 0.000 2.173 68 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 68 Q C 1.667 177.567 176.000 -0.167 0.000 0.989 68 Q CA 1.635 57.378 55.803 -0.100 0.000 0.872 68 Q CB -0.047 28.598 28.738 -0.156 0.000 0.909 68 Q HN 0.459 nan 8.270 nan 0.000 0.420 69 H N -1.020 117.931 119.070 -0.199 0.000 2.384 69 H HA -0.032 4.524 4.556 0.000 0.000 0.300 69 H C 2.362 177.648 175.328 -0.070 0.000 1.057 69 H CA 2.085 58.030 56.048 -0.171 0.000 1.370 69 H CB -0.037 29.543 29.762 -0.304 0.000 1.417 69 H HN 0.491 nan 8.280 nan 0.000 0.527 70 T N -2.120 112.464 114.554 0.049 0.000 2.788 70 T HA -0.225 4.125 4.350 0.000 0.000 0.268 70 T C 2.245 176.981 174.700 0.060 0.000 1.044 70 T CA 1.674 63.819 62.100 0.076 0.000 1.139 70 T CB -0.824 68.121 68.868 0.130 0.000 0.867 70 T HN 0.506 nan 8.240 nan 0.000 0.454 71 T N 0.912 115.487 114.554 0.036 0.000 2.821 71 T HA 0.152 4.502 4.350 0.000 0.000 0.267 71 T C 2.301 177.003 174.700 0.004 0.000 1.046 71 T CA 1.197 63.309 62.100 0.021 0.000 1.139 71 T CB -0.808 68.068 68.868 0.014 0.000 0.871 71 T HN 0.499 nan 8.240 nan 0.000 0.454 72 A N 0.629 123.435 122.820 -0.024 0.000 1.969 72 A HA 0.126 4.446 4.320 0.000 0.000 0.218 72 A C 2.619 180.210 177.584 0.011 0.000 1.169 72 A CA 1.539 53.559 52.037 -0.028 0.000 0.635 72 A CB -0.962 17.988 19.000 -0.084 0.000 0.810 72 A HN 0.449 nan 8.150 nan 0.000 0.445 73 V N -0.504 119.433 119.914 0.039 0.000 2.379 73 V HA -0.184 3.936 4.120 0.000 0.000 0.245 73 V C 2.737 178.861 176.094 0.050 0.000 1.044 73 V CA 2.384 64.721 62.300 0.062 0.000 1.036 73 V CB -0.990 30.890 31.823 0.095 0.000 0.664 73 V HN 0.599 nan 8.190 nan 0.000 0.453 74 T N 0.328 114.910 114.554 0.048 0.000 2.720 74 T HA -0.167 4.183 4.350 0.000 0.000 0.268 74 T C 1.871 176.588 174.700 0.029 0.000 1.037 74 T CA 1.620 63.745 62.100 0.041 0.000 1.144 74 T CB -0.660 68.233 68.868 0.042 0.000 0.864 74 T HN 0.623 nan 8.240 nan 0.000 0.444 75 G N 1.017 109.830 108.800 0.022 0.000 2.422 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 75 G C 1.454 176.363 174.900 0.016 0.000 1.146 75 G CA 0.535 45.643 45.100 0.014 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.547 76 M N 0.141 119.754 119.600 0.021 0.000 2.557 76 M HA 0.183 4.663 4.480 0.000 0.000 0.259 76 M C 1.940 178.254 176.300 0.024 0.000 1.086 76 M CA 0.927 56.241 55.300 0.024 0.000 1.096 76 M CB 0.304 32.924 32.600 0.033 0.000 1.424 76 M HN 0.398 nan 8.290 nan 0.000 0.488 77 G N 0.539 109.354 108.800 0.025 0.000 2.176 77 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 77 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 77 G C 0.227 175.144 174.900 0.028 0.000 0.986 77 G CA -0.115 44.999 45.100 0.024 0.000 0.643 77 G HN 0.379 nan 8.290 nan 0.000 0.522 78 K N 0.333 120.754 120.400 0.035 0.000 2.526 78 K HA 0.644 4.964 4.320 0.000 0.000 0.256 78 K C 0.250 176.880 176.600 0.050 0.000 1.035 78 K CA 0.088 56.399 56.287 0.040 0.000 1.011 78 K CB 0.910 33.436 32.500 0.044 0.000 1.343 78 K HN 0.364 nan 8.250 nan 0.000 0.510 79 D N -2.070 118.364 120.400 0.058 0.000 3.344 79 D HA 0.088 4.728 4.640 0.000 0.000 0.308 79 D C 1.020 177.379 176.300 0.099 0.000 1.356 79 D CA -0.511 53.533 54.000 0.073 0.000 0.998 79 D CB -0.453 40.383 40.800 0.061 0.000 1.370 79 D HN 0.394 nan 8.370 nan 0.000 0.610 80 C N 0.461 119.832 119.300 0.118 0.000 2.413 80 C HA 0.114 4.574 4.460 0.000 0.000 0.277 80 C C 2.786 177.873 174.990 0.162 0.000 1.265 80 C CA 1.685 60.811 59.018 0.180 0.000 1.752 80 C CB -1.627 26.207 27.740 0.157 0.000 1.998 80 C HN 0.697 nan 8.230 nan 0.000 0.489 81 A N 0.412 123.289 122.820 0.094 0.000 2.131 81 A HA 0.110 4.430 4.320 0.000 0.000 0.220 81 A C 2.267 179.860 177.584 0.014 0.000 1.158 81 A CA 1.670 53.739 52.037 0.053 0.000 0.665 81 A CB -0.592 18.427 19.000 0.031 0.000 0.795 81 A HN 0.622 nan 8.150 nan 0.000 0.460 82 A N -2.171 120.667 122.820 0.029 0.000 2.125 82 A HA -0.051 4.269 4.320 0.000 0.000 0.219 82 A C 1.784 179.333 177.584 -0.057 0.000 1.156 82 A CA 1.722 53.762 52.037 0.005 0.000 0.671 82 A CB -0.585 18.443 19.000 0.047 0.000 0.794 82 A HN 0.633 nan 8.150 nan 0.000 0.459 83 C N -3.114 116.128 119.300 -0.095 0.000 4.272 83 C HA 0.294 4.754 4.460 0.000 0.000 0.504 83 C C 0.191 174.893 174.990 -0.480 0.000 1.555 83 C CA -0.595 58.246 59.018 -0.295 0.000 2.276 83 C CB -0.252 27.404 27.740 -0.138 0.000 3.414 83 C HN 0.567 nan 8.230 nan 0.000 0.636 84 H N 1.946 120.983 119.070 -0.056 0.000 2.511 84 H HA 0.371 4.927 4.556 0.000 0.000 0.328 84 H C -0.459 174.835 175.328 -0.058 0.000 1.044 84 H CA 0.171 56.194 56.048 -0.041 0.000 1.212 84 H CB 1.046 30.827 29.762 0.032 0.000 1.428 84 H HN 0.345 nan 8.280 nan 0.000 0.483 85 K N 1.487 121.901 120.400 0.024 0.000 2.090 85 K HA 0.428 4.748 4.320 0.000 0.000 0.250 85 K C -0.034 176.582 176.600 0.026 0.000 1.004 85 K CA -0.590 55.694 56.287 -0.004 0.000 0.919 85 K CB 1.225 33.695 32.500 -0.050 0.000 1.045 85 K HN 0.360 nan 8.250 nan 0.000 0.471 86 S N 0.683 116.388 115.700 0.010 0.000 2.513 86 S HA 0.339 4.809 4.470 0.000 0.000 0.299 86 S C -1.023 173.577 174.600 -0.000 0.000 1.087 86 S CA -0.783 57.423 58.200 0.009 0.000 1.012 86 S CB 1.544 64.751 63.200 0.010 0.000 1.044 86 S HN 0.473 nan 8.310 nan 0.000 0.485 87 K N 1.802 122.202 120.400 0.000 0.000 2.578 87 K HA 0.389 4.709 4.320 0.000 0.000 0.250 87 K C -1.475 175.124 176.600 -0.002 0.000 0.955 87 K CA -0.335 55.950 56.287 -0.003 0.000 0.825 87 K CB 0.673 33.171 32.500 -0.004 0.000 1.151 87 K HN 0.546 nan 8.250 nan 0.000 0.432 88 D N 3.157 123.555 120.400 -0.002 0.000 3.017 88 D HA -0.150 4.490 4.640 0.000 0.000 0.220 88 D C 0.659 176.958 176.300 -0.001 0.000 1.141 88 D CA 1.956 55.955 54.000 -0.002 0.000 0.848 88 D CB -1.224 39.575 40.800 -0.002 0.000 1.102 88 D HN 1.042 nan 8.370 nan 0.000 0.427 89 G N -1.156 107.644 108.800 -0.000 0.000 2.241 89 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 89 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 89 G C 0.333 175.233 174.900 -0.000 0.000 0.998 89 G CA 0.532 45.632 45.100 0.000 0.000 0.621 89 G HN 0.489 nan 8.290 nan 0.000 0.519 90 K N 0.428 120.827 120.400 -0.001 0.000 2.143 90 K HA 0.677 4.997 4.320 0.000 0.000 0.272 90 K C 0.298 176.897 176.600 -0.000 0.000 1.001 90 K CA -0.572 55.714 56.287 -0.003 0.000 0.915 90 K CB 1.617 34.115 32.500 -0.005 0.000 1.047 90 K HN 0.236 nan 8.250 nan 0.000 0.458 91 M N 1.909 121.506 119.600 -0.005 0.000 2.277 91 M HA 0.125 4.605 4.480 0.000 0.000 0.350 91 M C -0.211 176.084 176.300 -0.008 0.000 1.180 91 M CA -0.111 55.187 55.300 -0.003 0.000 1.103 91 M CB 1.423 34.011 32.600 -0.020 0.000 1.577 91 M HN 0.671 nan 8.290 nan 0.000 0.459 92 S N 3.610 119.326 115.700 0.027 0.000 2.586 92 S HA 0.374 4.844 4.470 0.000 0.000 0.274 92 S C 0.510 175.154 174.600 0.073 0.000 1.281 92 S CA -0.731 57.499 58.200 0.049 0.000 1.035 92 S CB 0.710 63.949 63.200 0.065 0.000 0.962 92 S HN 0.835 nan 8.310 nan 0.000 0.512 93 L N 2.552 123.814 121.223 0.064 0.000 2.591 93 L HA 0.271 4.611 4.340 0.000 0.000 0.228 93 L C 0.778 177.792 176.870 0.241 0.000 1.133 93 L CA 0.165 55.046 54.840 0.069 0.000 0.880 93 L CB -0.285 41.804 42.059 0.049 0.000 1.033 93 L HN 0.528 nan 8.230 nan 0.000 0.450 94 K N 0.463 121.000 120.400 0.227 0.000 2.144 94 K HA 0.195 4.516 4.320 0.000 0.000 0.270 94 K C -0.537 176.167 176.600 0.174 0.000 1.005 94 K CA -0.753 55.645 56.287 0.185 0.000 0.932 94 K CB 1.130 33.684 32.500 0.091 0.000 1.021 94 K HN -0.213 nan 8.250 nan 0.000 0.462 95 F N 4.390 124.294 119.950 -0.076 0.000 2.502 95 F HA 0.019 4.546 4.527 0.000 0.000 0.371 95 F C 0.328 175.965 175.800 -0.272 0.000 1.083 95 F CA 0.042 57.888 58.000 -0.256 0.000 1.174 95 F CB 0.192 39.033 39.000 -0.265 0.000 1.096 95 F HN 0.532 nan 8.300 nan 0.000 0.545 96 M N 5.365 124.476 119.600 -0.815 0.000 2.253 96 M HA -0.290 4.190 4.480 0.000 0.000 0.199 96 M C -0.299 175.776 176.300 -0.375 0.000 0.342 96 M CA 1.340 56.214 55.300 -0.709 0.000 0.417 96 M CB -2.158 29.787 32.600 -1.091 0.000 1.338 96 M HN 0.811 nan 8.290 nan 0.000 0.920 97 R N -2.414 117.951 120.500 -0.224 0.000 2.741 97 R HA 0.630 4.970 4.340 0.000 0.000 0.276 97 R C -0.406 175.857 176.300 -0.062 0.000 1.028 97 R CA -1.161 54.860 56.100 -0.133 0.000 0.865 97 R CB 0.655 30.878 30.300 -0.128 0.000 1.268 97 R HN 0.084 nan 8.270 nan 0.000 0.475 98 L N -0.608 120.591 121.223 -0.039 0.000 2.575 98 L HA 0.370 4.710 4.340 0.000 0.000 0.228 98 L C -0.237 176.636 176.870 0.004 0.000 1.075 98 L CA 0.354 55.188 54.840 -0.011 0.000 0.867 98 L CB 0.214 42.266 42.059 -0.012 0.000 1.097 98 L HN 0.590 nan 8.230 nan 0.000 0.485 99 D N -0.930 119.471 120.400 0.002 0.000 2.570 99 D HA 0.232 4.872 4.640 0.000 0.000 0.244 99 D C -1.375 174.948 176.300 0.038 0.000 1.178 99 D CA -0.528 53.487 54.000 0.025 0.000 0.881 99 D CB 2.196 43.011 40.800 0.025 0.000 1.453 99 D HN -0.190 nan 8.370 nan 0.000 0.447 100 D N 0.659 121.112 120.400 0.090 0.000 2.411 100 D HA 0.202 4.842 4.640 0.000 0.000 0.225 100 D C 0.497 176.908 176.300 0.185 0.000 1.156 100 D CA -0.148 53.948 54.000 0.160 0.000 0.874 100 D CB 0.465 41.436 40.800 0.285 0.000 1.034 100 D HN 0.249 nan 8.370 nan 0.000 0.502 101 N N 0.383 119.127 118.700 0.074 0.000 2.409 101 N HA 0.003 4.743 4.740 0.000 0.000 0.174 101 N C 0.097 175.617 175.510 0.016 0.000 1.037 101 N CA 0.219 53.301 53.050 0.053 0.000 0.898 101 N CB 0.423 38.910 38.487 -0.001 0.000 1.010 101 N HN 0.375 nan 8.380 nan 0.000 0.445 102 S N -1.928 113.664 115.700 -0.180 0.000 2.615 102 S HA 0.610 5.080 4.470 0.000 0.000 0.268 102 S C 0.391 174.430 174.600 -0.935 0.000 1.146 102 S CA -0.424 57.482 58.200 -0.490 0.000 0.818 102 S CB 0.746 63.803 63.200 -0.238 0.000 1.111 102 S HN -0.006 nan 8.310 nan 0.000 0.465 103 A N 1.546 123.630 122.820 -1.226 0.000 1.865 103 A HA 0.212 4.532 4.320 0.000 0.000 0.217 103 A C 2.378 179.743 177.584 -0.364 0.000 1.191 103 A CA 2.563 54.124 52.037 -0.793 0.000 0.623 103 A CB -1.737 16.994 19.000 -0.449 0.000 0.826 103 A HN 1.783 nan 8.150 nan 0.000 0.444 104 A N -0.697 121.962 122.820 -0.268 0.000 1.902 104 A HA -0.179 4.141 4.320 0.000 0.000 0.217 104 A C 2.066 179.565 177.584 -0.142 0.000 1.181 104 A CA 1.791 53.732 52.037 -0.160 0.000 0.623 104 A CB -0.573 18.358 19.000 -0.114 0.000 0.818 104 A HN 0.683 nan 8.150 nan 0.000 0.443 105 E N -0.013 120.091 120.200 -0.161 0.000 2.085 105 E HA -0.190 4.160 4.350 0.000 0.000 0.194 105 E C 1.963 178.486 176.600 -0.128 0.000 0.994 105 E CA 1.245 57.569 56.400 -0.128 0.000 0.801 105 E CB -0.219 29.412 29.700 -0.115 0.000 0.743 105 E HN 0.643 nan 8.360 nan 0.000 0.453 106 L N 0.682 121.817 121.223 -0.145 0.000 2.017 106 L HA -0.198 4.142 4.340 0.000 0.000 0.208 106 L C 2.890 179.761 176.870 0.002 0.000 1.073 106 L CA 1.477 56.271 54.840 -0.077 0.000 0.745 106 L CB -0.503 41.568 42.059 0.020 0.000 0.894 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 K N 0.210 120.582 120.400 -0.046 0.000 2.097 107 K HA -0.262 4.058 4.320 0.000 0.000 0.206 107 K C 2.060 178.581 176.600 -0.131 0.000 1.049 107 K CA 1.720 57.940 56.287 -0.112 0.000 0.933 107 K CB 0.095 32.491 32.500 -0.173 0.000 0.717 107 K HN 0.095 nan 8.250 nan 0.000 0.442 108 E N 0.994 121.148 120.200 -0.076 0.000 2.072 108 E HA -0.125 4.225 4.350 0.000 0.000 0.191 108 E C 1.773 178.369 176.600 -0.008 0.000 0.985 108 E CA 1.215 57.598 56.400 -0.028 0.000 0.801 108 E CB -0.153 29.525 29.700 -0.037 0.000 0.750 108 E HN 0.364 nan 8.360 nan 0.000 0.452 109 I N -0.335 120.195 120.570 -0.067 0.000 2.226 109 I HA -0.269 3.901 4.170 0.000 0.000 0.245 109 I C 1.736 177.875 176.117 0.036 0.000 1.100 109 I CA 1.142 62.380 61.300 -0.103 0.000 1.374 109 I CB -0.215 37.639 38.000 -0.243 0.000 1.057 109 I HN 0.196 nan 8.210 nan 0.000 0.413 110 Y N -0.283 120.097 120.300 0.132 0.000 2.153 110 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 110 Y C 2.676 178.683 175.900 0.179 0.000 1.127 110 Y CA 1.690 59.870 58.100 0.133 0.000 1.131 110 Y CB -0.511 37.926 38.460 -0.039 0.000 0.995 110 Y HN 0.155 nan 8.280 nan 0.000 0.505 111 H N -1.102 118.089 119.070 0.202 0.000 2.321 111 H HA -0.168 4.388 4.556 0.000 0.000 0.300 111 H C 2.318 177.694 175.328 0.081 0.000 1.087 111 H CA 0.493 56.611 56.048 0.117 0.000 1.319 111 H CB -0.079 29.742 29.762 0.098 0.000 1.379 111 H HN 0.407 nan 8.280 nan 0.000 0.501 112 A N 1.343 124.282 122.820 0.198 0.000 1.883 112 A HA -0.200 4.120 4.320 0.000 0.000 0.217 112 A C 2.130 179.768 177.584 0.090 0.000 1.186 112 A CA 1.845 53.946 52.037 0.105 0.000 0.624 112 A CB -0.285 18.748 19.000 0.054 0.000 0.822 112 A HN 0.435 nan 8.150 nan 0.000 0.444 113 N N -0.633 118.144 118.700 0.129 0.000 2.305 113 N HA -0.069 4.671 4.740 0.000 0.000 0.179 113 N C 1.849 177.473 175.510 0.191 0.000 1.019 113 N CA 1.334 54.464 53.050 0.133 0.000 0.869 113 N CB -0.447 38.069 38.487 0.049 0.000 1.000 113 N HN 0.501 nan 8.380 nan 0.000 0.431 114 C N 1.403 120.828 119.300 0.208 0.000 2.442 114 C HA -0.013 4.447 4.460 0.000 0.000 0.279 114 C C 2.823 177.631 174.990 -0.304 0.000 1.237 114 C CA 0.372 59.349 59.018 -0.068 0.000 1.722 114 C CB -1.079 26.594 27.740 -0.111 0.000 2.056 114 C HN 0.360 nan 8.230 nan 0.000 0.469 115 I N 1.272 121.770 120.570 -0.120 0.000 2.286 115 I HA -0.030 4.140 4.170 0.000 0.000 0.245 115 I C 2.775 178.889 176.117 -0.006 0.000 1.104 115 I CA 1.467 62.723 61.300 -0.073 0.000 1.397 115 I CB -1.211 36.789 38.000 0.001 0.000 1.072 115 I HN 0.447 nan 8.210 nan 0.000 0.417 116 G N 0.711 109.520 108.800 0.014 0.000 2.649 116 G HA2 -0.420 3.541 3.960 0.000 0.000 0.220 116 G HA3 -0.420 3.541 3.960 0.000 0.000 0.220 116 G C 1.912 176.839 174.900 0.046 0.000 1.189 116 G CA 1.378 46.498 45.100 0.033 0.000 0.777 116 G HN 0.518 nan 8.290 nan 0.000 0.602 117 C N 0.221 119.544 119.300 0.038 0.000 2.413 117 C HA -0.064 4.396 4.460 0.000 0.000 0.277 117 C C 2.607 177.701 174.990 0.173 0.000 1.228 117 C CA 1.663 60.736 59.018 0.091 0.000 1.731 117 C CB -1.467 26.343 27.740 0.117 0.000 2.042 117 C HN 0.646 nan 8.230 nan 0.000 0.468 118 H N -0.406 118.713 119.070 0.082 0.000 2.353 118 H HA -0.142 4.414 4.556 0.000 0.000 0.298 118 H C 2.380 177.731 175.328 0.039 0.000 1.103 118 H CA 1.793 57.877 56.048 0.060 0.000 1.293 118 H CB -0.246 29.554 29.762 0.063 0.000 1.372 118 H HN 0.506 nan 8.280 nan 0.000 0.501 119 T N 0.463 115.117 114.554 0.167 0.000 2.708 119 T HA -0.139 4.211 4.350 0.000 0.000 0.266 119 T C 1.453 176.195 174.700 0.071 0.000 1.037 119 T CA 1.448 63.604 62.100 0.093 0.000 1.146 119 T CB -0.237 68.672 68.868 0.067 0.000 0.865 119 T HN 0.370 nan 8.240 nan 0.000 0.435 120 D N 1.140 121.584 120.400 0.073 0.000 2.117 120 D HA -0.003 4.637 4.640 0.000 0.000 0.197 120 D C 2.174 178.504 176.300 0.050 0.000 0.987 120 D CA 0.765 54.797 54.000 0.054 0.000 0.829 120 D CB -0.364 40.466 40.800 0.051 0.000 0.961 120 D HN 0.311 nan 8.370 nan 0.000 0.460 121 L N 0.713 121.975 121.223 0.065 0.000 2.083 121 L HA -0.137 4.203 4.340 0.000 0.000 0.209 121 L C 2.557 179.446 176.870 0.030 0.000 1.083 121 L CA 1.123 55.991 54.840 0.047 0.000 0.752 121 L CB -0.398 41.693 42.059 0.054 0.000 0.899 121 L HN -0.033 nan 8.230 nan 0.000 0.433 122 A N -0.008 122.833 122.820 0.035 0.000 1.898 122 A HA -0.192 4.128 4.320 0.000 0.000 0.216 122 A C 2.312 179.907 177.584 0.018 0.000 1.181 122 A CA 1.432 53.481 52.037 0.020 0.000 0.620 122 A CB -0.337 18.677 19.000 0.023 0.000 0.819 122 A HN 0.289 nan 8.150 nan 0.000 0.442 123 K N -0.372 120.042 120.400 0.023 0.000 2.160 123 K HA -0.121 4.199 4.320 0.000 0.000 0.206 123 K C 1.776 178.384 176.600 0.014 0.000 1.047 123 K CA 1.233 57.531 56.287 0.018 0.000 0.930 123 K CB -0.262 32.251 32.500 0.021 0.000 0.720 123 K HN 0.458 nan 8.250 nan 0.000 0.450 124 A N 0.200 123.029 122.820 0.016 0.000 2.275 124 A HA 0.254 4.574 4.320 0.000 0.000 0.212 124 A C 1.177 178.765 177.584 0.007 0.000 1.201 124 A CA 0.607 52.652 52.037 0.012 0.000 0.843 124 A CB -0.027 18.982 19.000 0.015 0.000 0.873 124 A HN 0.370 nan 8.150 nan 0.000 0.492 125 G N -0.467 108.337 108.800 0.005 0.000 2.176 125 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 125 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 125 G C 0.100 174.998 174.900 -0.003 0.000 1.024 125 G CA 0.782 45.882 45.100 0.000 0.000 0.755 125 G HN 0.543 nan 8.290 nan 0.000 0.507 126 K N -0.274 120.125 120.400 -0.002 0.000 2.123 126 K HA 0.613 4.933 4.320 0.000 0.000 0.248 126 K C 0.642 177.230 176.600 -0.021 0.000 0.969 126 K CA -0.852 55.430 56.287 -0.008 0.000 0.882 126 K CB 0.832 33.332 32.500 -0.001 0.000 1.080 126 K HN 0.166 nan 8.250 nan 0.000 0.441 127 K N 0.647 121.028 120.400 -0.032 0.000 2.524 127 K HA 0.017 4.337 4.320 0.000 0.000 0.279 127 K C -0.271 176.287 176.600 -0.069 0.000 0.993 127 K CA 0.812 57.067 56.287 -0.053 0.000 1.030 127 K CB 0.286 32.750 32.500 -0.060 0.000 0.891 127 K HN 0.581 nan 8.250 nan 0.000 0.488 128 T N 1.442 115.935 114.554 -0.102 0.000 2.762 128 T HA 0.619 4.969 4.350 0.000 0.000 0.301 128 T C -0.482 174.040 174.700 -0.295 0.000 1.299 128 T CA -0.312 61.698 62.100 -0.150 0.000 1.005 128 T CB 1.037 69.864 68.868 -0.070 0.000 1.377 128 T HN 0.632 nan 8.240 nan 0.000 0.504 129 G N 1.077 109.480 108.800 -0.662 0.000 2.535 129 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 129 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 129 G C -2.693 171.879 174.900 -0.546 0.000 1.237 129 G CA -1.423 43.113 45.100 -0.940 0.000 0.986 129 G HN 0.605 nan 8.290 nan 0.000 0.494 130 P HA 0.069 nan 4.420 nan 0.000 0.266 130 P C -0.367 177.016 177.300 0.139 0.000 1.193 130 P CA 0.119 63.227 63.100 0.012 0.000 0.770 130 P CB 0.529 32.268 31.700 0.065 0.000 0.836 131 Q N 1.655 121.501 119.800 0.077 0.000 2.193 131 Q HA 0.107 4.447 4.340 0.000 0.000 0.246 131 Q C 1.059 177.086 176.000 0.045 0.000 0.959 131 Q CA -0.535 55.315 55.803 0.078 0.000 0.904 131 Q CB 0.508 29.272 28.738 0.044 0.000 1.238 131 Q HN 0.514 nan 8.270 nan 0.000 0.469 132 D N 1.343 121.757 120.400 0.023 0.000 2.034 132 D HA -0.286 4.354 4.640 0.000 0.000 0.605 132 D C 1.157 177.444 176.300 -0.021 0.000 0.732 132 D CA 2.815 56.809 54.000 -0.011 0.000 1.697 132 D CB -0.372 40.430 40.800 0.004 0.000 0.219 132 D HN 0.842 nan 8.370 nan 0.000 0.339 133 G N 0.109 108.907 108.800 -0.003 0.000 2.985 133 G HA2 -0.037 3.923 3.960 0.000 0.000 0.209 133 G HA3 -0.037 3.923 3.960 0.000 0.000 0.209 133 G C 0.413 175.317 174.900 0.007 0.000 1.165 133 G CA 0.025 45.124 45.100 -0.002 0.000 0.776 133 G HN 0.385 nan 8.290 nan 0.000 0.541 134 E N 0.624 120.834 120.200 0.016 0.000 2.261 134 E HA 0.160 4.510 4.350 0.000 0.000 0.308 134 E C 1.012 177.643 176.600 0.050 0.000 1.400 134 E CA -0.722 55.695 56.400 0.028 0.000 1.542 134 E CB -0.075 29.640 29.700 0.025 0.000 1.369 134 E HN 0.286 nan 8.360 nan 0.000 0.493 135 C N 0.212 119.544 119.300 0.053 0.000 2.388 135 C HA -0.174 4.286 4.460 0.000 0.000 0.277 135 C C 2.395 177.486 174.990 0.167 0.000 1.210 135 C CA 0.563 59.648 59.018 0.112 0.000 1.743 135 C CB -0.642 27.122 27.740 0.040 0.000 2.047 135 C HN 0.632 nan 8.230 nan 0.000 0.458 136 R N 0.863 121.419 120.500 0.094 0.000 2.285 136 R HA -0.069 4.272 4.340 0.000 0.000 0.213 136 R C 1.894 178.237 176.300 0.071 0.000 1.068 136 R CA 0.906 57.059 56.100 0.087 0.000 1.004 136 R CB -0.117 30.212 30.300 0.049 0.000 0.873 136 R HN 0.511 nan 8.270 nan 0.000 0.467 137 S N -1.067 114.669 115.700 0.059 0.000 2.470 137 S HA -0.047 4.423 4.470 0.000 0.000 0.225 137 S C 1.621 176.239 174.600 0.029 0.000 1.006 137 S CA 0.320 58.541 58.200 0.035 0.000 0.934 137 S CB 0.203 63.417 63.200 0.023 0.000 0.778 137 S HN 0.430 nan 8.310 nan 0.000 0.517 138 C N 0.319 119.636 119.300 0.027 0.000 2.543 138 C HA 0.157 4.617 4.460 0.000 0.000 0.289 138 C C 1.070 175.967 174.990 -0.154 0.000 1.368 138 C CA -0.128 58.847 59.018 -0.071 0.000 1.778 138 C CB -0.655 27.007 27.740 -0.130 0.000 2.155 138 C HN 0.546 nan 8.230 nan 0.000 0.529 139 H N 1.750 120.830 119.070 0.017 0.000 2.855 139 H HA 0.156 4.712 4.556 0.000 0.000 0.238 139 H C -0.380 174.953 175.328 0.007 0.000 1.847 139 H CA 0.191 56.243 56.048 0.007 0.000 1.368 139 H CB -0.607 29.163 29.762 0.012 0.000 1.758 139 H HN 0.374 nan 8.280 nan 0.000 0.546 140 N N 3.228 121.967 118.700 0.065 0.000 2.457 140 N HA 0.097 4.837 4.740 0.000 0.000 0.250 140 N C -1.752 173.780 175.510 0.036 0.000 0.982 140 N CA -2.214 50.864 53.050 0.046 0.000 0.941 140 N CB 1.623 40.126 38.487 0.026 0.000 1.120 140 N HN 0.161 nan 8.380 nan 0.000 0.505 141 P HA 0.054 nan 4.420 nan 0.000 0.245 141 P C -0.427 176.884 177.300 0.019 0.000 1.212 141 P CA 0.669 63.786 63.100 0.027 0.000 0.774 141 P CB 0.355 32.071 31.700 0.026 0.000 0.999 142 K N 0.537 120.948 120.400 0.018 0.000 3.050 142 K HA 0.327 4.647 4.320 0.000 0.000 0.185 142 K C -2.794 173.814 176.600 0.013 0.000 1.147 142 K CA -1.622 54.673 56.287 0.014 0.000 0.916 142 K CB 1.027 33.535 32.500 0.013 0.000 1.119 142 K HN -0.098 nan 8.250 nan 0.000 0.605 143 P HA 0.092 nan 4.420 nan 0.000 0.272 143 P C 0.415 177.723 177.300 0.012 0.000 1.223 143 P CA -0.229 62.879 63.100 0.013 0.000 0.784 143 P CB 1.457 33.166 31.700 0.014 0.000 0.923 144 S N 1.084 116.790 115.700 0.009 0.000 2.383 144 S HA 0.013 4.483 4.470 0.000 0.000 0.227 144 S C 0.887 175.494 174.600 0.012 0.000 1.026 144 S CA 0.756 58.961 58.200 0.008 0.000 0.981 144 S CB -0.522 62.679 63.200 0.003 0.000 0.818 144 S HN 0.667 nan 8.310 nan 0.000 0.472 145 A N 0.971 123.800 122.820 0.015 0.000 2.401 145 A HA 0.702 5.022 4.320 0.000 0.000 0.259 145 A C 0.147 177.748 177.584 0.028 0.000 1.103 145 A CA -0.082 51.968 52.037 0.022 0.000 0.789 145 A CB 0.336 19.351 19.000 0.025 0.000 1.035 145 A HN 0.536 nan 8.150 nan 0.000 0.491 146 A N 1.950 124.789 122.820 0.032 0.000 2.282 146 A HA 0.652 4.972 4.320 0.000 0.000 0.319 146 A C 0.552 178.170 177.584 0.057 0.000 1.121 146 A CA -0.286 51.775 52.037 0.039 0.000 0.836 146 A CB 0.628 19.649 19.000 0.035 0.000 1.146 146 A HN 1.018 nan 8.150 nan 0.000 0.494 147 S N -0.123 115.617 115.700 0.067 0.000 2.499 147 S HA 0.353 4.823 4.470 0.000 0.000 0.275 147 S C 1.062 175.738 174.600 0.126 0.000 1.257 147 S CA 0.090 58.353 58.200 0.105 0.000 1.050 147 S CB 0.265 63.524 63.200 0.099 0.000 0.937 147 S HN 1.180 nan 8.310 nan 0.000 0.490 148 S N 3.827 119.617 115.700 0.151 0.000 2.578 148 S HA 0.118 4.588 4.470 0.000 0.000 0.231 148 S C 0.074 174.781 174.600 0.179 0.000 0.994 148 S CA -0.713 57.565 58.200 0.131 0.000 0.956 148 S CB -0.337 62.913 63.200 0.084 0.000 0.870 148 S HN 0.793 nan 8.310 nan 0.000 0.494 149 W N 3.348 124.669 121.300 0.035 0.000 2.343 149 W HA 0.298 4.958 4.660 0.000 0.000 0.337 149 W C 0.026 176.573 176.519 0.046 0.000 1.320 149 W CA 0.430 57.794 57.345 0.032 0.000 1.290 149 W CB 0.304 29.742 29.460 -0.036 0.000 1.206 149 W HN 0.244 nan 8.180 nan 0.000 0.565 150 K N 5.291 125.295 120.400 -0.659 0.000 2.468 150 K HA 0.241 4.561 4.320 0.000 0.000 0.252 150 K C -0.623 175.399 176.600 -0.964 0.000 0.932 150 K CA -0.784 55.160 56.287 -0.572 0.000 0.794 150 K CB 1.143 33.517 32.500 -0.211 0.000 1.241 150 K HN 0.586 nan 8.250 nan 0.000 0.428 151 E N 4.065 123.863 120.200 -0.669 0.000 2.418 151 E HA 0.090 4.440 4.350 0.000 0.000 0.261 151 E C -0.620 175.914 176.600 -0.111 0.000 1.070 151 E CA -0.350 55.858 56.400 -0.319 0.000 0.931 151 E CB 0.890 30.607 29.700 0.028 0.000 0.954 151 E HN 0.553 nan 8.360 nan 0.000 0.439 152 I N 1.252 121.825 120.570 0.006 0.000 2.689 152 I HA 0.683 4.853 4.170 0.000 0.000 0.299 152 I C -0.283 175.900 176.117 0.111 0.000 1.059 152 I CA -0.623 60.714 61.300 0.062 0.000 1.055 152 I CB 1.844 39.868 38.000 0.040 0.000 1.243 152 I HN 0.777 nan 8.210 nan 0.000 0.425 153 G N 4.568 113.478 108.800 0.183 0.000 2.721 153 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 153 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 153 G C -1.920 173.255 174.900 0.457 0.000 1.383 153 G CA -0.421 44.804 45.100 0.208 0.000 0.788 153 G HN 0.258 nan 8.290 nan 0.000 0.500 154 F N 1.460 121.462 119.950 0.087 0.000 2.361 154 F HA 0.391 4.918 4.527 0.000 0.000 0.364 154 F C 0.784 176.656 175.800 0.121 0.000 1.120 154 F CA -1.493 56.577 58.000 0.116 0.000 1.102 154 F CB 0.910 40.003 39.000 0.156 0.000 1.183 154 F HN 0.390 nan 8.300 nan 0.000 0.476 155 D N 2.132 122.683 120.400 0.253 0.000 2.405 155 D HA -0.093 4.547 4.640 0.000 0.000 0.232 155 D C 1.468 177.875 176.300 0.177 0.000 1.240 155 D CA 0.710 54.811 54.000 0.168 0.000 0.881 155 D CB 0.877 41.751 40.800 0.124 0.000 1.222 155 D HN 0.516 nan 8.370 nan 0.000 0.482 156 K N 0.254 120.735 120.400 0.135 0.000 2.063 156 K HA -0.201 4.119 4.320 0.000 0.000 0.208 156 K C 2.022 178.721 176.600 0.165 0.000 1.048 156 K CA 1.396 57.763 56.287 0.132 0.000 0.928 156 K CB -0.137 32.409 32.500 0.077 0.000 0.713 156 K HN 0.315 nan 8.250 nan 0.000 0.442 157 S N 0.517 116.291 115.700 0.124 0.000 2.348 157 S HA -0.154 4.317 4.470 0.000 0.000 0.221 157 S C 1.893 176.542 174.600 0.082 0.000 1.033 157 S CA 1.195 59.469 58.200 0.124 0.000 1.010 157 S CB -0.324 62.928 63.200 0.088 0.000 0.891 157 S HN 0.271 nan 8.310 nan 0.000 0.442 158 L N 2.182 123.392 121.223 -0.021 0.000 2.046 158 L HA -0.067 4.273 4.340 0.000 0.000 0.208 158 L C 2.409 179.061 176.870 -0.364 0.000 1.077 158 L CA 2.286 56.977 54.840 -0.249 0.000 0.747 158 L CB -1.270 40.542 42.059 -0.413 0.000 0.896 158 L HN 0.547 nan 8.230 nan 0.000 0.432 159 H N -1.736 117.150 119.070 -0.306 0.000 2.289 159 H HA -0.298 4.258 4.556 0.000 0.000 0.296 159 H C 2.151 177.543 175.328 0.106 0.000 1.091 159 H CA 2.605 58.642 56.048 -0.018 0.000 1.274 159 H CB -0.317 29.603 29.762 0.262 0.000 1.364 159 H HN 0.482 nan 8.280 nan 0.000 0.490 160 Y N 1.611 121.988 120.300 0.129 0.000 2.274 160 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 160 Y C 2.829 178.719 175.900 -0.016 0.000 1.145 160 Y CA 1.691 59.836 58.100 0.076 0.000 1.203 160 Y CB -0.371 38.135 38.460 0.076 0.000 0.984 160 Y HN 0.062 nan 8.280 nan 0.000 0.533 161 R N -1.055 119.336 120.500 -0.183 0.000 2.096 161 R HA -0.144 4.196 4.340 0.000 0.000 0.235 161 R C 1.960 178.031 176.300 -0.381 0.000 1.127 161 R CA 2.000 57.908 56.100 -0.320 0.000 0.968 161 R CB -0.374 29.772 30.300 -0.257 0.000 0.861 161 R HN 0.466 nan 8.270 nan 0.000 0.440 162 H N -1.207 117.668 119.070 -0.325 0.000 2.299 162 H HA -0.045 4.511 4.556 0.000 0.000 0.302 162 H C 1.899 177.085 175.328 -0.237 0.000 1.078 162 H CA 1.788 57.685 56.048 -0.251 0.000 1.323 162 H CB -0.196 29.440 29.762 -0.210 0.000 1.381 162 H HN -0.052 nan 8.280 nan 0.000 0.498 163 V N 0.442 120.282 119.914 -0.125 0.000 2.453 163 V HA -0.266 3.854 4.120 0.000 0.000 0.252 163 V C 2.163 178.149 176.094 -0.180 0.000 1.068 163 V CA 1.816 64.051 62.300 -0.109 0.000 1.070 163 V CB -0.838 30.998 31.823 0.023 0.000 0.664 163 V HN 0.576 nan 8.190 nan 0.000 0.461 164 A N -1.153 121.455 122.820 -0.353 0.000 2.348 164 A HA 0.237 4.557 4.320 0.000 0.000 0.224 164 A C 1.283 178.717 177.584 -0.251 0.000 1.227 164 A CA 0.411 52.231 52.037 -0.361 0.000 0.885 164 A CB 0.028 18.624 19.000 -0.674 0.000 0.933 164 A HN 0.362 nan 8.150 nan 0.000 0.506 165 S N 0.362 115.925 115.700 -0.228 0.000 2.488 165 S HA 0.164 4.634 4.470 0.000 0.000 0.278 165 S C 1.045 175.569 174.600 -0.125 0.000 1.259 165 S CA -0.282 57.808 58.200 -0.183 0.000 1.061 165 S CB 0.369 63.449 63.200 -0.200 0.000 0.910 165 S HN 0.479 nan 8.310 nan 0.000 0.491 166 K N 3.997 124.334 120.400 -0.105 0.000 2.209 166 K HA -0.097 4.223 4.320 0.000 0.000 0.204 166 K C 2.193 178.751 176.600 -0.069 0.000 1.048 166 K CA 1.351 57.592 56.287 -0.077 0.000 0.940 166 K CB -0.259 32.203 32.500 -0.065 0.000 0.729 166 K HN 0.712 nan 8.250 nan 0.000 0.451 167 A N 1.335 124.108 122.820 -0.077 0.000 2.019 167 A HA -0.064 4.256 4.320 0.000 0.000 0.219 167 A C 1.118 178.670 177.584 -0.053 0.000 1.164 167 A CA 0.812 52.812 52.037 -0.062 0.000 0.644 167 A CB -0.366 18.593 19.000 -0.068 0.000 0.805 167 A HN 0.186 nan 8.150 nan 0.000 0.449 168 I N 0.858 121.390 120.570 -0.063 0.000 2.310 168 I HA 0.151 4.321 4.170 0.000 0.000 0.287 168 I C -0.138 175.939 176.117 -0.067 0.000 1.073 168 I CA -0.309 60.958 61.300 -0.055 0.000 1.216 168 I CB 0.956 38.928 38.000 -0.045 0.000 1.415 168 I HN 0.062 nan 8.210 nan 0.000 0.480 169 K N 6.586 126.949 120.400 -0.061 0.000 2.237 169 K HA 0.329 4.649 4.320 0.000 0.000 0.270 169 K C -2.220 174.329 176.600 -0.084 0.000 1.015 169 K CA -1.508 54.742 56.287 -0.062 0.000 0.949 169 K CB 0.473 32.944 32.500 -0.047 0.000 0.976 169 K HN 0.177 nan 8.250 nan 0.000 0.472 170 P HA -0.088 nan 4.420 nan 0.000 0.267 170 P C -1.085 176.138 177.300 -0.127 0.000 1.195 170 P CA 0.058 63.089 63.100 -0.115 0.000 0.773 170 P CB 0.466 32.122 31.700 -0.074 0.000 0.837 171 V N 2.006 121.796 119.914 -0.207 0.000 2.569 171 V HA 0.501 4.621 4.120 0.000 0.000 0.301 171 V C 0.973 176.974 176.094 -0.155 0.000 1.044 171 V CA 0.262 62.458 62.300 -0.173 0.000 0.874 171 V CB 1.073 32.762 31.823 -0.223 0.000 1.002 171 V HN 0.873 nan 8.190 nan 0.000 0.424 172 G N 4.078 112.896 108.800 0.030 0.000 2.186 172 G HA2 -0.257 3.704 3.960 0.000 0.000 0.266 172 G HA3 -0.257 3.704 3.960 0.000 0.000 0.266 172 G C -0.179 174.856 174.900 0.225 0.000 0.982 172 G CA 1.042 46.255 45.100 0.187 0.000 0.670 172 G HN 0.807 nan 8.290 nan 0.000 0.533 173 D N -1.945 118.512 120.400 0.096 0.000 2.596 173 D HA 0.596 5.236 4.640 0.000 0.000 0.234 173 D C -1.442 174.881 176.300 0.038 0.000 1.181 173 D CA -1.465 52.598 54.000 0.104 0.000 0.856 173 D CB 1.415 42.278 40.800 0.104 0.000 1.498 173 D HN -0.122 nan 8.370 nan 0.000 0.446 174 P HA 0.010 nan 4.420 nan 0.000 0.223 174 P C 0.460 177.765 177.300 0.008 0.000 1.151 174 P CA 0.843 63.957 63.100 0.023 0.000 0.787 174 P CB 0.424 32.142 31.700 0.029 0.000 0.788 175 Q N -1.797 118.009 119.800 0.010 0.000 2.519 175 Q HA 0.157 4.497 4.340 0.000 0.000 0.248 175 Q C 0.425 176.412 176.000 -0.021 0.000 0.804 175 Q CA 0.347 56.150 55.803 0.000 0.000 0.979 175 Q CB 0.519 29.269 28.738 0.020 0.000 1.282 175 Q HN 0.248 nan 8.270 nan 0.000 0.558 176 K N 2.963 123.351 120.400 -0.020 0.000 2.382 176 K HA 0.046 4.366 4.320 0.000 0.000 0.275 176 K C 0.624 177.101 176.600 -0.205 0.000 1.009 176 K CA 0.306 56.553 56.287 -0.067 0.000 0.970 176 K CB 0.371 32.868 32.500 -0.004 0.000 0.934 176 K HN 0.135 nan 8.250 nan 0.000 0.479 177 N N 0.911 119.490 118.700 -0.202 0.000 2.238 177 N HA 0.004 4.744 4.740 0.000 0.000 0.235 177 N C 0.698 176.024 175.510 -0.306 0.000 1.209 177 N CA -0.210 52.687 53.050 -0.254 0.000 0.879 177 N CB -0.566 37.833 38.487 -0.146 0.000 1.136 177 N HN 0.423 nan 8.380 nan 0.000 0.517 178 C N -0.165 118.920 119.300 -0.357 0.000 2.391 178 C HA -0.024 4.436 4.460 0.000 0.000 0.276 178 C C 2.668 177.381 174.990 -0.461 0.000 1.217 178 C CA 1.266 60.153 59.018 -0.218 0.000 1.766 178 C CB -1.507 26.280 27.740 0.077 0.000 2.046 178 C HN 0.655 nan 8.230 nan 0.000 0.475 179 G N -0.026 108.048 108.800 -1.210 0.000 2.586 179 G HA2 0.115 4.075 3.960 0.000 0.000 0.215 179 G HA3 0.115 4.075 3.960 0.000 0.000 0.215 179 G C 1.560 176.309 174.900 -0.252 0.000 1.128 179 G CA 0.780 45.405 45.100 -0.792 0.000 0.774 179 G HN 0.690 nan 8.290 nan 0.000 0.543 180 A N -1.292 121.386 122.820 -0.237 0.000 2.206 180 A HA 0.295 4.615 4.320 0.000 0.000 0.211 180 A C 1.859 179.381 177.584 -0.102 0.000 1.158 180 A CA 1.372 53.333 52.037 -0.128 0.000 0.761 180 A CB -0.188 18.741 19.000 -0.119 0.000 0.801 180 A HN 0.405 nan 8.150 nan 0.000 0.473 181 C N -2.884 116.332 119.300 -0.139 0.000 3.839 181 C HA 0.283 4.743 4.460 0.000 0.000 0.557 181 C C 0.428 175.231 174.990 -0.312 0.000 1.204 181 C CA -0.630 58.243 59.018 -0.243 0.000 2.564 181 C CB -0.439 27.063 27.740 -0.397 0.000 3.615 181 C HN 0.550 nan 8.230 nan 0.000 0.454 182 H N 2.614 121.661 119.070 -0.039 0.000 2.502 182 H HA 0.491 5.047 4.556 0.000 0.000 0.327 182 H C -0.312 175.098 175.328 0.136 0.000 1.099 182 H CA 0.812 56.847 56.048 -0.020 0.000 1.323 182 H CB 0.553 30.398 29.762 0.137 0.000 1.450 182 H HN 0.659 nan 8.280 nan 0.000 0.502 183 H N -0.659 118.597 119.070 0.310 0.000 3.016 183 H HA 0.609 5.165 4.556 0.000 0.000 0.362 183 H C -1.476 173.925 175.328 0.121 0.000 1.233 183 H CA -1.024 55.155 56.048 0.217 0.000 1.124 183 H CB 0.999 30.861 29.762 0.166 0.000 1.850 183 H HN 0.239 nan 8.280 nan 0.000 0.549 184 V N 0.870 120.922 119.914 0.230 0.000 3.102 184 V HA 0.198 4.318 4.120 0.000 0.000 0.312 184 V C -0.853 175.240 176.094 -0.001 0.000 1.135 184 V CA -1.263 61.046 62.300 0.014 0.000 1.022 184 V CB 1.780 33.462 31.823 -0.235 0.000 1.056 184 V HN 0.792 nan 8.190 nan 0.000 0.436 185 Y N -0.226 120.102 120.300 0.046 0.000 2.465 185 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 185 Y C 0.175 176.079 175.900 0.007 0.000 1.102 185 Y CA -0.546 57.560 58.100 0.010 0.000 1.358 185 Y CB 0.201 38.659 38.460 -0.004 0.000 1.213 185 Y HN 0.669 nan 8.280 nan 0.000 0.525 186 D N 4.095 124.552 120.400 0.095 0.000 2.485 186 D HA 0.088 4.728 4.640 0.000 0.000 0.229 186 D C 0.063 176.408 176.300 0.075 0.000 1.101 186 D CA -0.257 53.768 54.000 0.043 0.000 0.906 186 D CB 0.780 41.594 40.800 0.024 0.000 1.019 186 D HN 0.837 nan 8.370 nan 0.000 0.516 187 E N 1.820 122.078 120.200 0.096 0.000 2.396 187 E HA -0.113 4.237 4.350 0.000 0.000 0.200 187 E C 1.615 178.242 176.600 0.045 0.000 1.023 187 E CA 0.733 57.184 56.400 0.086 0.000 0.857 187 E CB 0.218 29.975 29.700 0.095 0.000 0.775 187 E HN 0.588 nan 8.360 nan 0.000 0.525 188 A N -0.196 122.644 122.820 0.032 0.000 1.911 188 A HA -0.049 4.272 4.320 0.000 0.000 0.212 188 A C 2.119 179.715 177.584 0.019 0.000 1.189 188 A CA 1.153 53.202 52.037 0.020 0.000 0.639 188 A CB -0.154 18.852 19.000 0.011 0.000 0.839 188 A HN 0.291 nan 8.150 nan 0.000 0.449 189 S N -1.262 114.452 115.700 0.023 0.000 2.548 189 S HA 0.157 4.627 4.470 0.000 0.000 0.215 189 S C 0.593 175.208 174.600 0.024 0.000 0.976 189 S CA 0.501 58.714 58.200 0.022 0.000 0.908 189 S CB -0.167 63.047 63.200 0.023 0.000 0.781 189 S HN 0.459 nan 8.310 nan 0.000 0.519 190 K N 1.124 121.543 120.400 0.032 0.000 3.167 190 K HA -0.166 4.154 4.320 0.000 0.000 0.272 190 K C -0.317 176.306 176.600 0.037 0.000 1.137 190 K CA 1.109 57.417 56.287 0.035 0.000 0.800 190 K CB -1.771 30.741 32.500 0.020 0.000 1.253 190 K HN 0.832 nan 8.250 nan 0.000 0.497 191 K N -0.903 119.526 120.400 0.049 0.000 2.533 191 K HA 0.439 4.759 4.320 0.000 0.000 0.284 191 K C -0.519 176.113 176.600 0.052 0.000 1.025 191 K CA -1.101 55.210 56.287 0.040 0.000 0.900 191 K CB 1.098 33.613 32.500 0.025 0.000 1.519 191 K HN -0.015 nan 8.250 nan 0.000 0.432 192 L N 1.175 122.411 121.223 0.021 0.000 2.456 192 L HA 0.361 4.701 4.340 0.000 0.000 0.272 192 L C -0.262 176.646 176.870 0.064 0.000 1.189 192 L CA -0.395 54.453 54.840 0.012 0.000 0.846 192 L CB 1.021 43.008 42.059 -0.120 0.000 1.111 192 L HN 0.364 nan 8.230 nan 0.000 0.475 193 V N 1.439 121.419 119.914 0.110 0.000 3.147 193 V HA 0.230 4.351 4.120 0.000 0.000 0.299 193 V C -1.498 174.734 176.094 0.230 0.000 1.302 193 V CA -0.705 61.683 62.300 0.147 0.000 1.015 193 V CB 2.490 34.366 31.823 0.087 0.000 1.086 193 V HN 0.725 nan 8.190 nan 0.000 0.437 194 W N 3.608 124.949 121.300 0.069 0.000 2.368 194 W HA 0.565 5.225 4.660 0.000 0.000 0.316 194 W C 0.614 177.152 176.519 0.032 0.000 1.375 194 W CA -0.448 56.940 57.345 0.071 0.000 1.261 194 W CB 0.656 30.155 29.460 0.064 0.000 1.298 194 W HN 0.686 nan 8.180 nan 0.000 0.539 195 G N 6.732 115.385 108.800 -0.245 0.000 2.475 195 G HA2 0.124 4.084 3.960 0.000 0.000 0.322 195 G HA3 0.124 4.084 3.960 0.000 0.000 0.322 195 G C -0.425 174.022 174.900 -0.754 0.000 1.044 195 G CA -0.850 43.995 45.100 -0.426 0.000 1.047 195 G HN 0.545 nan 8.290 nan 0.000 0.436 196 K N 2.504 122.236 120.400 -1.114 0.000 2.491 196 K HA -0.074 4.246 4.320 0.000 0.000 0.279 196 K C 0.823 177.158 176.600 -0.443 0.000 1.026 196 K CA 0.447 56.105 56.287 -1.048 0.000 1.070 196 K CB -0.118 31.845 32.500 -0.896 0.000 0.887 196 K HN 0.757 nan 8.250 nan 0.000 0.481 197 N N 2.633 121.189 118.700 -0.239 0.000 2.741 197 N HA -0.202 4.538 4.740 0.000 0.000 0.251 197 N C -0.503 174.915 175.510 -0.152 0.000 1.112 197 N CA 0.816 53.784 53.050 -0.137 0.000 0.750 197 N CB -0.401 38.012 38.487 -0.124 0.000 1.119 197 N HN 0.595 nan 8.380 nan 0.000 0.561 198 K N 0.323 120.620 120.400 -0.172 0.000 2.447 198 K HA 0.103 4.423 4.320 0.000 0.000 0.205 198 K C -0.527 175.990 176.600 -0.138 0.000 1.059 198 K CA -0.088 56.107 56.287 -0.154 0.000 1.065 198 K CB 0.531 32.930 32.500 -0.169 0.000 0.885 198 K HN 0.217 nan 8.250 nan 0.000 0.545 199 E N 1.498 121.597 120.200 -0.169 0.000 2.392 199 E HA 0.061 4.411 4.350 0.000 0.000 0.264 199 E C -0.436 175.966 176.600 -0.329 0.000 1.024 199 E CA 0.447 56.625 56.400 -0.371 0.000 0.903 199 E CB 0.529 29.866 29.700 -0.606 0.000 0.963 199 E HN -0.007 nan 8.360 nan 0.000 0.432 200 D N -0.088 120.145 120.400 -0.279 0.000 2.639 200 D HA 0.149 4.789 4.640 0.000 0.000 0.271 200 D C -1.096 175.233 176.300 0.049 0.000 1.254 200 D CA -0.600 53.342 54.000 -0.096 0.000 0.810 200 D CB 1.596 42.356 40.800 -0.067 0.000 1.351 200 D HN 0.263 nan 8.370 nan 0.000 0.427 201 S N 0.132 115.857 115.700 0.042 0.000 2.552 201 S HA 0.029 4.499 4.470 0.000 0.000 0.289 201 S C 1.777 176.415 174.600 0.064 0.000 1.304 201 S CA -0.127 58.111 58.200 0.064 0.000 1.063 201 S CB -0.002 63.222 63.200 0.040 0.000 0.848 201 S HN 0.523 nan 8.310 nan 0.000 0.499 202 C N 5.329 124.663 119.300 0.056 0.000 2.398 202 C HA -0.127 4.333 4.460 0.000 0.000 0.279 202 C C 2.538 177.599 174.990 0.119 0.000 1.250 202 C CA 0.814 59.901 59.018 0.115 0.000 1.786 202 C CB -1.638 26.134 27.740 0.055 0.000 2.018 202 C HN 0.931 nan 8.230 nan 0.000 0.494 203 R N 1.503 122.039 120.500 0.061 0.000 2.159 203 R HA -0.077 4.263 4.340 0.000 0.000 0.237 203 R C 2.355 178.669 176.300 0.024 0.000 1.131 203 R CA 1.405 57.536 56.100 0.052 0.000 0.982 203 R CB -0.430 29.897 30.300 0.045 0.000 0.868 203 R HN 0.610 nan 8.270 nan 0.000 0.453 204 A N 0.009 122.834 122.820 0.007 0.000 1.969 204 A HA -0.140 4.180 4.320 0.000 0.000 0.218 204 A C 1.876 179.428 177.584 -0.054 0.000 1.169 204 A CA 1.279 53.301 52.037 -0.024 0.000 0.635 204 A CB -0.139 18.845 19.000 -0.027 0.000 0.810 204 A HN 0.457 nan 8.150 nan 0.000 0.445 205 C N -1.788 117.452 119.300 -0.099 0.000 3.545 205 C HA 0.316 4.776 4.460 0.000 0.000 0.368 205 C C 0.238 175.004 174.990 -0.373 0.000 1.400 205 C CA -0.698 58.183 59.018 -0.228 0.000 1.848 205 C CB -0.640 26.934 27.740 -0.278 0.000 2.576 205 C HN 0.532 nan 8.230 nan 0.000 0.683 206 H N 0.596 119.684 119.070 0.030 0.000 2.551 206 H HA 0.521 5.077 4.556 0.000 0.000 0.321 206 H C 0.299 175.633 175.328 0.010 0.000 1.028 206 H CA 0.336 56.396 56.048 0.020 0.000 1.215 206 H CB 1.393 31.166 29.762 0.018 0.000 1.414 206 H HN 0.374 nan 8.280 nan 0.000 0.480 207 G N 1.247 110.109 108.800 0.103 0.000 2.971 207 G HA2 0.103 4.063 3.960 0.000 0.000 0.235 207 G HA3 0.103 4.063 3.960 0.000 0.000 0.235 207 G C 0.823 175.753 174.900 0.051 0.000 1.351 207 G CA -0.441 44.694 45.100 0.059 0.000 1.039 207 G HN 0.529 nan 8.290 nan 0.000 0.563 208 E N -0.346 119.874 120.200 0.033 0.000 2.085 208 E HA -0.056 4.294 4.350 0.000 0.000 0.194 208 E C 0.178 176.787 176.600 0.016 0.000 0.994 208 E CA 1.075 57.488 56.400 0.022 0.000 0.801 208 E CB 0.053 29.762 29.700 0.015 0.000 0.743 208 E HN 0.134 nan 8.360 nan 0.000 0.453 209 K N 0.100 120.511 120.400 0.017 0.000 2.328 209 K HA 0.279 4.599 4.320 0.000 0.000 0.246 209 K C -2.603 174.011 176.600 0.023 0.000 0.955 209 K CA -2.168 54.126 56.287 0.012 0.000 0.817 209 K CB 1.579 34.081 32.500 0.002 0.000 1.208 209 K HN -0.142 nan 8.250 nan 0.000 0.432 210 P HA 0.065 nan 4.420 nan 0.000 0.271 210 P C -0.887 176.424 177.300 0.017 0.000 1.216 210 P CA -0.294 62.826 63.100 0.033 0.000 0.776 210 P CB 0.643 32.358 31.700 0.025 0.000 0.881 211 V N 3.029 122.954 119.914 0.018 0.000 2.409 211 V HA 0.118 4.238 4.120 0.000 0.000 0.290 211 V C -0.147 175.938 176.094 -0.016 0.000 1.017 211 V CA -0.680 61.617 62.300 -0.005 0.000 0.841 211 V CB 0.887 32.702 31.823 -0.014 0.000 1.003 211 V HN 0.578 nan 8.190 nan 0.000 0.426 212 D N 5.180 125.566 120.400 -0.022 0.000 3.651 212 D HA -0.199 4.441 4.640 0.000 0.000 0.191 212 D C 1.094 177.372 176.300 -0.037 0.000 1.196 212 D CA 1.422 55.402 54.000 -0.033 0.000 0.897 212 D CB -0.187 40.583 40.800 -0.049 0.000 0.872 212 D HN 0.941 nan 8.370 nan 0.000 0.441 213 K N -1.091 119.299 120.400 -0.018 0.000 3.471 213 K HA -0.265 4.055 4.320 0.000 0.000 0.289 213 K C 0.292 176.906 176.600 0.023 0.000 0.879 213 K CA 1.379 57.660 56.287 -0.012 0.000 1.257 213 K CB -0.618 31.859 32.500 -0.039 0.000 1.334 213 K HN 0.393 nan 8.250 nan 0.000 0.491 214 R N 1.925 122.448 120.500 0.039 0.000 2.216 214 R HA 0.242 4.583 4.340 0.000 0.000 0.332 214 R C -2.562 173.846 176.300 0.180 0.000 1.056 214 R CA -1.762 54.424 56.100 0.143 0.000 0.901 214 R CB 0.581 30.918 30.300 0.063 0.000 1.039 214 R HN -0.013 nan 8.270 nan 0.000 0.456 215 P HA -0.026 nan 4.420 nan 0.000 0.271 215 P C -0.415 176.967 177.300 0.136 0.000 1.244 215 P CA -0.211 62.946 63.100 0.094 0.000 0.793 215 P CB 0.538 32.237 31.700 -0.002 0.000 0.984 216 A N 0.932 123.788 122.820 0.060 0.000 2.466 216 A HA 0.025 4.345 4.320 0.000 0.000 0.238 216 A C 1.402 178.995 177.584 0.015 0.000 1.074 216 A CA -0.207 51.862 52.037 0.053 0.000 0.774 216 A CB -0.719 18.294 19.000 0.022 0.000 1.015 216 A HN 0.648 nan 8.150 nan 0.000 0.498 217 L N 0.999 122.249 121.223 0.045 0.000 2.064 217 L HA -0.251 4.089 4.340 0.000 0.000 0.216 217 L C 2.178 178.989 176.870 -0.099 0.000 1.077 217 L CA 3.059 57.900 54.840 0.002 0.000 0.766 217 L CB -0.808 41.271 42.059 0.033 0.000 0.890 217 L HN 0.951 nan 8.230 nan 0.000 0.435 218 D N -2.947 117.392 120.400 -0.102 0.000 2.091 218 D HA -0.164 4.476 4.640 0.000 0.000 0.199 218 D C 1.831 177.974 176.300 -0.261 0.000 0.980 218 D CA 1.836 55.696 54.000 -0.234 0.000 0.831 218 D CB -1.014 39.698 40.800 -0.146 0.000 0.987 218 D HN 0.295 nan 8.370 nan 0.000 0.460 219 T N 0.988 115.493 114.554 -0.081 0.000 2.653 219 T HA -0.180 4.170 4.350 0.000 0.000 0.268 219 T C 2.100 176.754 174.700 -0.076 0.000 1.035 219 T CA 2.528 64.616 62.100 -0.020 0.000 1.154 219 T CB -0.665 68.198 68.868 -0.008 0.000 0.862 219 T HN 0.447 nan 8.240 nan 0.000 0.441 220 A N 1.387 124.105 122.820 -0.170 0.000 1.858 220 A HA 0.120 4.440 4.320 0.000 0.000 0.216 220 A C 2.683 180.148 177.584 -0.198 0.000 1.190 220 A CA 2.075 53.945 52.037 -0.279 0.000 0.617 220 A CB -1.258 17.358 19.000 -0.640 0.000 0.827 220 A HN 0.538 nan 8.150 nan 0.000 0.443 221 A N -1.018 121.686 122.820 -0.195 0.000 1.902 221 A HA -0.183 4.137 4.320 0.000 0.000 0.217 221 A C 1.951 179.504 177.584 -0.052 0.000 1.181 221 A CA 1.703 53.645 52.037 -0.159 0.000 0.623 221 A CB -1.044 17.848 19.000 -0.180 0.000 0.818 221 A HN 0.762 nan 8.150 nan 0.000 0.443 222 H N -1.211 117.832 119.070 -0.046 0.000 2.423 222 H HA -0.072 4.484 4.556 0.000 0.000 0.297 222 H C 2.205 177.495 175.328 -0.064 0.000 1.075 222 H CA 1.267 57.295 56.048 -0.033 0.000 1.342 222 H CB 0.146 29.907 29.762 -0.001 0.000 1.395 222 H HN 0.489 nan 8.280 nan 0.000 0.530 223 T N -0.056 114.525 114.554 0.045 0.000 2.732 223 T HA -0.062 4.288 4.350 0.000 0.000 0.261 223 T C 2.280 176.955 174.700 -0.042 0.000 1.040 223 T CA 1.028 63.122 62.100 -0.010 0.000 1.145 223 T CB -0.212 68.641 68.868 -0.025 0.000 0.866 223 T HN 0.428 nan 8.240 nan 0.000 0.427 224 A N 0.377 123.156 122.820 -0.068 0.000 1.903 224 A HA 0.021 4.341 4.320 0.000 0.000 0.213 224 A C 2.627 180.123 177.584 -0.147 0.000 1.185 224 A CA 0.949 52.932 52.037 -0.091 0.000 0.628 224 A CB -1.041 17.905 19.000 -0.091 0.000 0.830 224 A HN 0.631 nan 8.150 nan 0.000 0.446 225 C N -0.424 118.768 119.300 -0.180 0.000 2.462 225 C HA 0.022 4.482 4.460 0.000 0.000 0.278 225 C C 2.508 177.218 174.990 -0.466 0.000 1.253 225 C CA 0.830 59.645 59.018 -0.339 0.000 1.713 225 C CB -1.392 26.197 27.740 -0.251 0.000 2.049 225 C HN 0.593 nan 8.230 nan 0.000 0.477 226 I N 2.432 122.883 120.570 -0.200 0.000 2.286 226 I HA -0.162 4.008 4.170 0.000 0.000 0.245 226 I C 2.734 178.814 176.117 -0.061 0.000 1.104 226 I CA 1.855 63.100 61.300 -0.091 0.000 1.397 226 I CB -0.449 37.544 38.000 -0.011 0.000 1.072 226 I HN 0.432 nan 8.210 nan 0.000 0.417 227 S N -0.050 115.610 115.700 -0.066 0.000 2.382 227 S HA -0.270 4.200 4.470 0.000 0.000 0.228 227 S C 2.242 176.824 174.600 -0.030 0.000 1.027 227 S CA 1.231 59.410 58.200 -0.036 0.000 0.991 227 S CB -1.254 61.926 63.200 -0.033 0.000 0.823 227 S HN 0.615 nan 8.310 nan 0.000 0.469 228 C N 2.176 121.432 119.300 -0.073 0.000 2.453 228 C HA -0.007 4.453 4.460 0.000 0.000 0.277 228 C C 2.527 177.548 174.990 0.052 0.000 1.262 228 C CA 1.188 60.186 59.018 -0.033 0.000 1.718 228 C CB -1.738 25.968 27.740 -0.055 0.000 2.031 228 C HN 0.740 nan 8.230 nan 0.000 0.480 229 H N -0.184 118.891 119.070 0.009 0.000 2.422 229 H HA -0.134 4.422 4.556 0.000 0.000 0.298 229 H C 2.329 177.655 175.328 -0.004 0.000 1.098 229 H CA 1.936 57.984 56.048 0.000 0.000 1.315 229 H CB -0.122 29.643 29.762 0.006 0.000 1.382 229 H HN 0.512 nan 8.280 nan 0.000 0.523 230 M N 0.033 119.707 119.600 0.122 0.000 2.236 230 M HA -0.122 4.358 4.480 0.000 0.000 0.266 230 M C 1.442 177.769 176.300 0.044 0.000 1.070 230 M CA 0.886 56.228 55.300 0.070 0.000 1.137 230 M CB 0.122 32.753 32.600 0.051 0.000 1.378 230 M HN 0.204 nan 8.290 nan 0.000 0.426 231 D N 0.489 120.910 120.400 0.035 0.000 2.097 231 D HA -0.123 4.517 4.640 0.000 0.000 0.195 231 D C 2.135 178.446 176.300 0.018 0.000 0.989 231 D CA 1.324 55.336 54.000 0.020 0.000 0.827 231 D CB -0.319 40.487 40.800 0.011 0.000 0.966 231 D HN 0.162 nan 8.370 nan 0.000 0.456 232 V N 1.540 121.470 119.914 0.026 0.000 2.358 232 V HA -0.183 3.937 4.120 0.000 0.000 0.246 232 V C 2.589 178.683 176.094 0.000 0.000 1.047 232 V CA 1.500 63.806 62.300 0.010 0.000 1.035 232 V CB -0.855 30.976 31.823 0.013 0.000 0.658 232 V HN 0.157 nan 8.190 nan 0.000 0.452 233 A N 0.216 123.042 122.820 0.010 0.000 1.927 233 A HA -0.338 3.982 4.320 0.000 0.000 0.220 233 A C 2.267 179.852 177.584 0.001 0.000 1.185 233 A CA 2.467 54.505 52.037 0.002 0.000 0.639 233 A CB -0.552 18.457 19.000 0.015 0.000 0.820 233 A HN 0.575 nan 8.150 nan 0.000 0.451 234 K N -0.847 119.557 120.400 0.007 0.000 2.103 234 K HA -0.135 4.185 4.320 0.000 0.000 0.207 234 K C 2.088 178.687 176.600 -0.002 0.000 1.048 234 K CA 1.777 58.067 56.287 0.005 0.000 0.930 234 K CB -0.430 32.074 32.500 0.007 0.000 0.716 234 K HN 0.757 nan 8.250 nan 0.000 0.444 235 T N -1.326 113.224 114.554 -0.006 0.000 3.113 235 T HA -0.010 4.340 4.350 0.000 0.000 0.263 235 T C 0.668 175.359 174.700 -0.015 0.000 1.143 235 T CA 0.492 62.586 62.100 -0.011 0.000 1.090 235 T CB -0.212 68.647 68.868 -0.015 0.000 0.922 235 T HN 0.199 nan 8.240 nan 0.000 0.521 236 K N -0.359 120.032 120.400 -0.015 0.000 3.529 236 K HA -0.176 4.144 4.320 0.000 0.000 0.313 236 K C 0.677 177.260 176.600 -0.029 0.000 1.316 236 K CA 0.494 56.769 56.287 -0.019 0.000 0.988 236 K CB -2.501 29.990 32.500 -0.015 0.000 1.252 236 K HN 0.726 nan 8.250 nan 0.000 0.438 237 A N 1.741 124.541 122.820 -0.034 0.000 2.366 237 A HA 0.178 4.498 4.320 0.000 0.000 0.250 237 A C 0.586 178.133 177.584 -0.061 0.000 1.099 237 A CA -0.060 51.949 52.037 -0.047 0.000 0.794 237 A CB 0.283 19.253 19.000 -0.049 0.000 1.056 237 A HN 0.162 nan 8.150 nan 0.000 0.499 238 E N 0.093 120.246 120.200 -0.080 0.000 2.414 238 E HA 0.247 4.597 4.350 0.000 0.000 0.263 238 E C 0.102 176.622 176.600 -0.133 0.000 1.000 238 E CA 0.482 56.819 56.400 -0.106 0.000 0.914 238 E CB 0.876 30.502 29.700 -0.122 0.000 0.948 238 E HN 0.625 nan 8.360 nan 0.000 0.444 239 T N 0.513 114.970 114.554 -0.162 0.000 2.716 239 T HA 0.640 4.990 4.350 0.000 0.000 0.286 239 T C -0.207 174.255 174.700 -0.397 0.000 1.052 239 T CA -0.153 61.822 62.100 -0.207 0.000 1.024 239 T CB 1.468 70.272 68.868 -0.107 0.000 1.349 239 T HN 0.452 nan 8.240 nan 0.000 0.525 240 G N 0.943 109.256 108.800 -0.813 0.000 2.531 240 G HA2 0.685 4.645 3.960 0.000 0.000 0.313 240 G HA3 0.685 4.645 3.960 0.000 0.000 0.313 240 G C -2.796 171.652 174.900 -0.754 0.000 1.238 240 G CA -1.417 42.908 45.100 -1.293 0.000 0.994 240 G HN 0.590 nan 8.290 nan 0.000 0.493 241 P HA 0.324 nan 4.420 nan 0.000 0.277 241 P C 0.292 177.664 177.300 0.120 0.000 1.240 241 P CA -0.419 62.652 63.100 -0.048 0.000 0.798 241 P CB 1.853 33.564 31.700 0.019 0.000 0.979 242 V N -0.036 119.938 119.914 0.099 0.000 3.219 242 V HA 0.081 4.201 4.120 0.000 0.000 0.240 242 V C 0.697 176.856 176.094 0.108 0.000 1.222 242 V CA 0.465 62.835 62.300 0.117 0.000 1.181 242 V CB -0.579 31.306 31.823 0.103 0.000 0.941 242 V HN 0.512 nan 8.190 nan 0.000 0.471 243 N N 0.321 119.087 118.700 0.111 0.000 2.395 243 N HA -0.028 4.712 4.740 0.000 0.000 0.246 243 N C 1.198 176.788 175.510 0.133 0.000 1.246 243 N CA 0.493 53.623 53.050 0.132 0.000 0.879 243 N CB 0.935 39.493 38.487 0.118 0.000 1.098 243 N HN 0.299 nan 8.380 nan 0.000 0.444 244 C N 0.968 120.365 119.300 0.161 0.000 2.413 244 C HA -0.154 4.306 4.460 0.000 0.000 0.276 244 C C 2.616 177.742 174.990 0.226 0.000 1.236 244 C CA 0.944 60.093 59.018 0.219 0.000 1.735 244 C CB -1.426 26.461 27.740 0.245 0.000 2.031 244 C HN 0.849 nan 8.230 nan 0.000 0.474 245 A N 1.102 124.029 122.820 0.178 0.000 1.972 245 A HA 0.064 4.384 4.320 0.000 0.000 0.219 245 A C 2.418 180.068 177.584 0.110 0.000 1.169 245 A CA 2.039 54.160 52.037 0.140 0.000 0.635 245 A CB -1.235 17.829 19.000 0.108 0.000 0.810 245 A HN 0.584 nan 8.150 nan 0.000 0.446 246 G N -1.368 107.500 108.800 0.114 0.000 2.450 246 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 246 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 246 G C 1.444 176.453 174.900 0.182 0.000 1.130 246 G CA 1.420 46.598 45.100 0.130 0.000 0.760 246 G HN 0.537 nan 8.290 nan 0.000 0.557 247 C N -1.231 118.119 119.300 0.084 0.000 2.558 247 C HA 0.283 4.743 4.460 0.000 0.000 0.288 247 C C 2.013 176.923 174.990 -0.134 0.000 1.338 247 C CA 0.122 59.143 59.018 0.004 0.000 1.760 247 C CB -0.450 27.161 27.740 -0.215 0.000 2.159 247 C HN 0.495 nan 8.230 nan 0.000 0.518 248 H N 0.187 119.253 119.070 -0.007 0.000 2.652 248 H HA 0.378 4.934 4.556 0.000 0.000 0.274 248 H C 0.863 176.077 175.328 -0.189 0.000 1.021 248 H CA 0.471 56.379 56.048 -0.234 0.000 1.187 248 H CB 0.051 29.584 29.762 -0.382 0.000 1.505 248 H HN 0.366 nan 8.280 nan 0.000 0.530 249 A N 2.208 125.039 122.820 0.019 0.000 2.328 249 A HA 0.321 4.641 4.320 0.000 0.000 0.284 249 A C -1.377 176.165 177.584 -0.071 0.000 1.160 249 A CA -1.311 50.724 52.037 -0.004 0.000 0.818 249 A CB 0.838 19.851 19.000 0.023 0.000 1.087 249 A HN -0.057 nan 8.150 nan 0.000 0.504 250 P HA -0.224 nan 4.420 nan 0.000 0.216 250 P C 0.849 178.076 177.300 -0.122 0.000 1.154 250 P CA 1.784 64.829 63.100 -0.091 0.000 0.865 250 P CB 0.226 31.898 31.700 -0.048 0.000 0.789 251 E N -0.574 119.573 120.200 -0.087 0.000 2.110 251 E HA -0.106 4.244 4.350 0.000 0.000 0.193 251 E C 2.121 178.641 176.600 -0.134 0.000 0.988 251 E CA 1.508 57.855 56.400 -0.089 0.000 0.804 251 E CB -0.894 28.779 29.700 -0.045 0.000 0.745 251 E HN 0.206 nan 8.360 nan 0.000 0.458 252 A N 0.628 123.362 122.820 -0.142 0.000 1.970 252 A HA -0.131 4.189 4.320 0.000 0.000 0.216 252 A C 2.021 179.295 177.584 -0.517 0.000 1.170 252 A CA 0.839 52.783 52.037 -0.156 0.000 0.645 252 A CB -0.198 18.792 19.000 -0.016 0.000 0.816 252 A HN 0.131 nan 8.150 nan 0.000 0.447 253 Q N -0.463 118.942 119.800 -0.660 0.000 2.079 253 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 253 Q C 2.342 177.785 176.000 -0.928 0.000 0.974 253 Q CA 1.268 56.341 55.803 -1.216 0.000 0.840 253 Q CB -0.372 28.037 28.738 -0.548 0.000 0.898 253 Q HN 0.666 nan 8.270 nan 0.000 0.430 254 A N 1.260 123.805 122.820 -0.458 0.000 2.076 254 A HA -0.199 4.121 4.320 0.000 0.000 0.220 254 A C 1.733 179.186 177.584 -0.219 0.000 1.160 254 A CA 1.395 53.272 52.037 -0.266 0.000 0.653 254 A CB -0.160 18.746 19.000 -0.157 0.000 0.801 254 A HN 0.181 nan 8.150 nan 0.000 0.455 255 K N -1.283 118.961 120.400 -0.260 0.000 2.379 255 K HA 0.218 4.538 4.320 0.000 0.000 0.194 255 K C -0.453 176.192 176.600 0.074 0.000 1.031 255 K CA -0.356 55.884 56.287 -0.077 0.000 1.037 255 K CB 0.063 32.544 32.500 -0.032 0.000 0.824 255 K HN 0.537 nan 8.250 nan 0.000 0.516 256 F N 3.043 122.975 119.950 -0.031 0.000 2.623 256 F HA -0.066 4.461 4.527 0.000 0.000 0.383 256 F C 1.175 176.952 175.800 -0.039 0.000 1.077 256 F CA -0.344 57.631 58.000 -0.042 0.000 1.268 256 F CB 0.262 39.238 39.000 -0.040 0.000 1.053 256 F HN -0.104 nan 8.300 nan 0.000 0.571 257 K N 3.155 123.641 120.400 0.144 0.000 2.448 257 K HA 0.137 4.457 4.320 0.000 0.000 0.278 257 K C -0.904 175.737 176.600 0.068 0.000 1.009 257 K CA -0.020 56.305 56.287 0.064 0.000 0.995 257 K CB 0.755 33.261 32.500 0.009 0.000 0.917 257 K HN 0.403 nan 8.250 nan 0.000 0.481 258 V N 5.332 125.281 119.914 0.058 0.000 2.378 258 V HA 0.158 4.278 4.120 0.000 0.000 0.288 258 V C -0.245 175.880 176.094 0.052 0.000 1.016 258 V CA -0.973 61.363 62.300 0.060 0.000 0.840 258 V CB 1.760 33.617 31.823 0.057 0.000 0.994 258 V HN 0.459 nan 8.190 nan 0.000 0.431 259 V N 6.082 126.037 119.914 0.068 0.000 2.488 259 V HA 0.275 4.395 4.120 0.000 0.000 0.277 259 V C 1.382 177.509 176.094 0.056 0.000 1.046 259 V CA -0.043 62.306 62.300 0.082 0.000 0.986 259 V CB 1.031 32.954 31.823 0.167 0.000 0.989 259 V HN 0.864 nan 8.190 nan 0.000 0.475 260 R N 2.679 123.199 120.500 0.034 0.000 2.062 260 R HA -0.022 4.318 4.340 0.000 0.000 0.226 260 R C 0.250 176.544 176.300 -0.010 0.000 1.125 260 R CA 0.880 56.987 56.100 0.012 0.000 0.966 260 R CB 0.326 30.631 30.300 0.008 0.000 0.861 260 R HN 0.830 nan 8.270 nan 0.000 0.433 261 E N 0.804 120.994 120.200 -0.016 0.000 1.932 261 E HA 0.173 4.523 4.350 0.000 0.000 0.259 261 E C -1.293 175.215 176.600 -0.153 0.000 1.099 261 E CA -0.163 56.202 56.400 -0.058 0.000 0.970 261 E CB 1.558 31.237 29.700 -0.034 0.000 1.143 261 E HN -0.073 nan 8.360 nan 0.000 0.441 262 V N 4.626 124.426 119.914 -0.190 0.000 2.334 262 V HA 0.312 4.432 4.120 0.000 0.000 0.281 262 V C -1.589 174.310 176.094 -0.324 0.000 1.016 262 V CA -1.784 60.297 62.300 -0.365 0.000 0.832 262 V CB 0.980 32.710 31.823 -0.155 0.000 0.999 262 V HN 0.594 nan 8.190 nan 0.000 0.439 263 P HA 0.127 nan 4.420 nan 0.000 0.272 263 P C -0.039 177.188 177.300 -0.122 0.000 1.254 263 P CA -0.622 62.339 63.100 -0.233 0.000 0.795 263 P CB 0.726 32.294 31.700 -0.221 0.000 1.022 264 R N 0.417 120.886 120.500 -0.052 0.000 2.585 264 R HA 0.068 4.408 4.340 0.000 0.000 0.275 264 R C -0.296 176.022 176.300 0.031 0.000 1.018 264 R CA -0.391 55.708 56.100 -0.002 0.000 1.072 264 R CB -0.183 30.125 30.300 0.013 0.000 0.953 264 R HN 0.328 nan 8.270 nan 0.000 0.419 265 L N 4.967 126.221 121.223 0.051 0.000 2.268 265 L HA 0.204 4.545 4.340 0.000 0.000 0.289 265 L C -0.873 176.042 176.870 0.074 0.000 1.064 265 L CA 0.205 55.096 54.840 0.085 0.000 0.824 265 L CB 1.017 43.112 42.059 0.060 0.000 1.202 265 L HN 0.502 nan 8.230 nan 0.000 0.433 266 D N 4.888 125.340 120.400 0.087 0.000 2.412 266 D HA 0.246 4.886 4.640 0.000 0.000 0.224 266 D C 0.047 176.388 176.300 0.068 0.000 1.093 266 D CA -0.078 53.963 54.000 0.068 0.000 0.850 266 D CB 0.801 41.639 40.800 0.064 0.000 1.046 266 D HN 0.585 nan 8.370 nan 0.000 0.507 267 R N 2.334 122.855 120.500 0.035 0.000 2.659 267 R HA 0.236 4.576 4.340 0.000 0.000 0.418 267 R C 0.716 177.001 176.300 -0.025 0.000 1.076 267 R CA 0.177 56.282 56.100 0.009 0.000 1.093 267 R CB 0.072 30.360 30.300 -0.020 0.000 1.400 267 R HN 0.614 nan 8.270 nan 0.000 0.583 268 G N 1.960 110.751 108.800 -0.014 0.000 2.143 268 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 268 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 268 G C -0.165 174.700 174.900 -0.058 0.000 0.991 268 G CA 0.352 45.432 45.100 -0.032 0.000 0.689 268 G HN 0.429 nan 8.290 nan 0.000 0.522 269 Q N 0.624 120.382 119.800 -0.069 0.000 2.540 269 Q HA 0.446 4.786 4.340 0.000 0.000 0.256 269 Q C -1.481 174.437 176.000 -0.136 0.000 1.084 269 Q CA -0.146 55.573 55.803 -0.140 0.000 0.956 269 Q CB 0.199 28.846 28.738 -0.152 0.000 1.303 269 Q HN 0.437 nan 8.270 nan 0.000 0.509 270 P HA 0.112 nan 4.420 nan 0.000 0.277 270 P C -0.590 176.661 177.300 -0.082 0.000 1.240 270 P CA -0.332 62.695 63.100 -0.121 0.000 0.798 270 P CB 0.942 32.579 31.700 -0.105 0.000 0.979 271 D N 0.257 120.654 120.400 -0.006 0.000 2.137 271 D HA 0.072 4.712 4.640 0.000 0.000 0.202 271 D C 0.633 176.968 176.300 0.058 0.000 0.970 271 D CA 1.179 55.201 54.000 0.037 0.000 0.837 271 D CB -0.040 40.772 40.800 0.021 0.000 0.981 271 D HN 0.494 nan 8.370 nan 0.000 0.475 272 A N -0.055 122.794 122.820 0.048 0.000 2.356 272 A HA 0.742 5.063 4.320 0.000 0.000 0.310 272 A C -0.797 176.844 177.584 0.094 0.000 1.075 272 A CA -0.499 51.582 52.037 0.073 0.000 0.746 272 A CB 1.727 20.757 19.000 0.050 0.000 1.221 272 A HN 0.082 nan 8.150 nan 0.000 0.443 273 A N 1.482 124.409 122.820 0.179 0.000 2.337 273 A HA 0.709 5.029 4.320 0.000 0.000 0.329 273 A C -0.960 176.699 177.584 0.125 0.000 1.146 273 A CA -0.478 51.656 52.037 0.162 0.000 0.800 273 A CB 0.952 20.116 19.000 0.274 0.000 1.220 273 A HN 1.538 nan 8.150 nan 0.000 0.472 274 L N 3.509 124.766 121.223 0.057 0.000 2.277 274 L HA 0.591 4.931 4.340 0.000 0.000 0.284 274 L C -0.946 175.921 176.870 -0.005 0.000 1.028 274 L CA -0.143 54.710 54.840 0.022 0.000 0.835 274 L CB 0.277 42.333 42.059 -0.005 0.000 1.215 274 L HN 0.545 nan 8.230 nan 0.000 0.425 275 I N 5.833 126.390 120.570 -0.022 0.000 2.353 275 I HA 0.415 4.585 4.170 0.000 0.000 0.293 275 I C -0.444 175.645 176.117 -0.047 0.000 0.992 275 I CA -0.417 60.850 61.300 -0.055 0.000 1.268 275 I CB 1.132 39.061 38.000 -0.119 0.000 1.387 275 I HN 0.457 nan 8.210 nan 0.000 0.478 276 L N 6.788 127.991 121.223 -0.034 0.000 2.354 276 L HA 0.511 4.851 4.340 0.000 0.000 0.264 276 L C -2.297 174.574 176.870 0.001 0.000 1.008 276 L CA -1.841 52.988 54.840 -0.018 0.000 0.819 276 L CB 2.195 44.236 42.059 -0.029 0.000 1.339 276 L HN 0.360 nan 8.230 nan 0.000 0.420 277 P HA 0.071 nan 4.420 nan 0.000 0.230 277 P C -0.291 177.021 177.300 0.020 0.000 1.791 277 P CA -0.123 62.997 63.100 0.033 0.000 1.020 277 P CB -0.166 31.562 31.700 0.047 0.000 1.977 278 V N 5.335 125.257 119.914 0.013 0.000 2.493 278 V HA 0.043 4.163 4.120 0.000 0.000 0.292 278 V C -1.402 174.702 176.094 0.017 0.000 1.016 278 V CA -0.708 61.597 62.300 0.008 0.000 1.097 278 V CB -0.096 31.729 31.823 0.003 0.000 0.947 278 V HN 0.376 nan 8.190 nan 0.000 0.479 279 P HA 0.292 nan 4.420 nan 0.000 0.278 279 P C 0.304 177.614 177.300 0.017 0.000 1.266 279 P CA -0.233 62.879 63.100 0.019 0.000 0.807 279 P CB 0.803 32.512 31.700 0.016 0.000 1.094 280 G N 1.326 110.140 108.800 0.023 0.000 2.720 280 G HA2 -0.085 3.875 3.960 0.000 0.000 0.237 280 G HA3 -0.085 3.875 3.960 0.000 0.000 0.237 280 G C 0.854 175.761 174.900 0.012 0.000 1.239 280 G CA -0.275 44.837 45.100 0.021 0.000 0.847 280 G HN 0.400 nan 8.290 nan 0.000 0.593 281 K N 0.271 120.675 120.400 0.007 0.000 2.515 281 K HA -0.056 4.264 4.320 0.000 0.000 0.196 281 K C 1.693 178.297 176.600 0.006 0.000 1.038 281 K CA 1.249 57.537 56.287 0.002 0.000 0.967 281 K CB 0.161 32.659 32.500 -0.004 0.000 0.780 281 K HN 0.788 nan 8.250 nan 0.000 0.483 282 D N -0.270 120.138 120.400 0.012 0.000 2.369 282 D HA -0.009 4.631 4.640 0.000 0.000 0.231 282 D C 0.773 177.081 176.300 0.012 0.000 0.967 282 D CA -0.016 53.992 54.000 0.013 0.000 0.905 282 D CB -0.467 40.344 40.800 0.018 0.000 1.044 282 D HN -0.101 nan 8.370 nan 0.000 0.487 283 A N 1.943 124.772 122.820 0.015 0.000 2.507 283 A HA 0.355 4.675 4.320 0.000 0.000 0.235 283 A C -2.138 175.452 177.584 0.010 0.000 1.070 283 A CA -0.672 51.373 52.037 0.014 0.000 0.768 283 A CB -0.613 18.397 19.000 0.017 0.000 1.011 283 A HN 0.084 nan 8.150 nan 0.000 0.502 284 P HA 0.132 nan 4.420 nan 0.000 0.265 284 P C -0.211 177.092 177.300 0.006 0.000 1.193 284 P CA 0.012 63.116 63.100 0.007 0.000 0.765 284 P CB 0.337 32.042 31.700 0.007 0.000 0.823 285 R N 2.829 123.331 120.500 0.004 0.000 3.688 285 R HA 0.085 4.425 4.340 0.000 0.000 0.194 285 R C 0.037 176.337 176.300 0.000 0.000 1.677 285 R CA 0.348 56.448 56.100 0.000 0.000 1.351 285 R CB -0.373 29.927 30.300 -0.002 0.000 1.338 285 R HN 0.569 nan 8.270 nan 0.000 0.731 286 E N 0.628 120.829 120.200 0.002 0.000 2.410 286 E HA 0.300 4.650 4.350 0.000 0.000 0.269 286 E C -0.188 176.414 176.600 0.003 0.000 0.937 286 E CA -0.856 55.546 56.400 0.003 0.000 0.793 286 E CB 1.970 31.674 29.700 0.007 0.000 1.314 286 E HN 0.189 nan 8.360 nan 0.000 0.447 287 M N 1.081 120.683 119.600 0.004 0.000 2.911 287 M HA 0.227 4.707 4.480 0.000 0.000 0.381 287 M C -0.853 175.453 176.300 0.010 0.000 1.287 287 M CA -0.159 55.145 55.300 0.007 0.000 0.858 287 M CB 0.536 33.137 32.600 0.002 0.000 1.385 287 M HN 0.113 nan 8.290 nan 0.000 0.504 288 K N 0.999 121.405 120.400 0.010 0.000 2.416 288 K HA 0.291 4.611 4.320 0.000 0.000 0.283 288 K C 1.182 177.787 176.600 0.008 0.000 1.037 288 K CA 0.611 56.904 56.287 0.010 0.000 0.995 288 K CB 0.313 32.818 32.500 0.009 0.000 0.938 288 K HN 0.580 nan 8.250 nan 0.000 0.475 289 G N 2.101 110.905 108.800 0.007 0.000 2.153 289 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 289 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 289 G C 0.261 175.161 174.900 -0.000 0.000 0.994 289 G CA 0.666 45.767 45.100 0.002 0.000 0.698 289 G HN 0.709 nan 8.290 nan 0.000 0.521 290 T N -2.213 112.345 114.554 0.005 0.000 2.912 290 T HA 0.767 5.117 4.350 0.000 0.000 0.280 290 T C 0.933 175.633 174.700 -0.000 0.000 0.989 290 T CA -0.993 61.111 62.100 0.007 0.000 0.995 290 T CB 1.435 70.317 68.868 0.022 0.000 1.077 290 T HN 0.125 nan 8.240 nan 0.000 0.531 291 M N 1.329 120.922 119.600 -0.012 0.000 2.245 291 M HA 0.230 4.710 4.480 0.000 0.000 0.330 291 M C 0.719 177.068 176.300 0.081 0.000 1.098 291 M CA 0.002 55.280 55.300 -0.037 0.000 1.172 291 M CB -0.191 32.273 32.600 -0.226 0.000 1.467 291 M HN 0.718 nan 8.290 nan 0.000 0.454 292 K N 2.125 122.591 120.400 0.109 0.000 2.494 292 K HA 0.020 4.340 4.320 0.000 0.000 0.273 292 K C -2.041 174.689 176.600 0.217 0.000 0.970 292 K CA -0.714 55.662 56.287 0.148 0.000 0.963 292 K CB -0.367 32.214 32.500 0.136 0.000 0.913 292 K HN 0.410 nan 8.250 nan 0.000 0.502 293 P HA 0.035 nan 4.420 nan 0.000 0.274 293 P C -0.762 176.530 177.300 -0.014 0.000 1.260 293 P CA -0.238 62.888 63.100 0.043 0.000 0.793 293 P CB 0.559 32.259 31.700 -0.000 0.000 1.048 294 V N -0.135 119.736 119.914 -0.071 0.000 2.525 294 V HA 0.535 4.655 4.120 0.000 0.000 0.299 294 V C 0.169 176.251 176.094 -0.021 0.000 1.034 294 V CA -0.794 61.438 62.300 -0.114 0.000 0.863 294 V CB 1.352 33.025 31.823 -0.249 0.000 0.999 294 V HN 0.776 nan 8.190 nan 0.000 0.423 295 A N 4.621 127.458 122.820 0.028 0.000 2.303 295 A HA 0.918 5.238 4.320 0.000 0.000 0.317 295 A C -1.194 176.502 177.584 0.188 0.000 1.149 295 A CA -0.344 51.746 52.037 0.089 0.000 0.822 295 A CB 0.939 19.978 19.000 0.065 0.000 1.131 295 A HN 0.913 nan 8.150 nan 0.000 0.493 296 F N 1.586 121.543 119.950 0.012 0.000 2.585 296 F HA 0.317 4.844 4.527 0.000 0.000 0.319 296 F C -0.651 175.203 175.800 0.090 0.000 1.165 296 F CA -0.975 57.040 58.000 0.025 0.000 0.949 296 F CB 1.809 40.794 39.000 -0.025 0.000 1.218 296 F HN 0.547 nan 8.300 nan 0.000 0.453 297 D N 5.210 125.419 120.400 -0.318 0.000 2.545 297 D HA -0.015 4.625 4.640 0.000 0.000 0.227 297 D C 1.509 177.484 176.300 -0.541 0.000 1.150 297 D CA 0.621 54.460 54.000 -0.268 0.000 1.046 297 D CB -0.130 40.593 40.800 -0.127 0.000 1.098 297 D HN 0.715 nan 8.370 nan 0.000 0.502 298 H N 3.195 121.926 119.070 -0.566 0.000 2.289 298 H HA -0.177 4.379 4.556 0.000 0.000 0.296 298 H C 1.775 177.022 175.328 -0.135 0.000 1.091 298 H CA 1.834 57.673 56.048 -0.350 0.000 1.274 298 H CB 0.457 30.244 29.762 0.042 0.000 1.364 298 H HN 0.360 nan 8.280 nan 0.000 0.490 299 K N 0.177 120.627 120.400 0.085 0.000 2.063 299 K HA -0.136 4.184 4.320 0.000 0.000 0.208 299 K C 2.347 178.930 176.600 -0.028 0.000 1.048 299 K CA 1.300 57.625 56.287 0.063 0.000 0.928 299 K CB -0.165 32.361 32.500 0.043 0.000 0.713 299 K HN 0.271 nan 8.250 nan 0.000 0.442 300 A N 0.478 123.246 122.820 -0.087 0.000 1.877 300 A HA -0.187 4.133 4.320 0.000 0.000 0.216 300 A C 1.782 179.254 177.584 -0.187 0.000 1.186 300 A CA 1.808 53.763 52.037 -0.137 0.000 0.620 300 A CB -0.915 17.982 19.000 -0.173 0.000 0.822 300 A HN 0.487 nan 8.150 nan 0.000 0.443 301 H N -0.354 118.570 119.070 -0.244 0.000 2.387 301 H HA -0.086 4.470 4.556 0.000 0.000 0.299 301 H C 2.091 177.341 175.328 -0.131 0.000 1.090 301 H CA 1.779 57.709 56.048 -0.197 0.000 1.332 301 H CB -0.058 29.525 29.762 -0.299 0.000 1.386 301 H HN 0.646 nan 8.280 nan 0.000 0.516 302 E N 0.009 120.184 120.200 -0.042 0.000 2.065 302 E HA -0.261 4.089 4.350 0.000 0.000 0.201 302 E C 2.348 178.943 176.600 -0.009 0.000 1.016 302 E CA 1.081 57.473 56.400 -0.014 0.000 0.818 302 E CB -0.177 29.539 29.700 0.027 0.000 0.749 302 E HN 0.550 nan 8.360 nan 0.000 0.453 303 A N 0.657 123.457 122.820 -0.032 0.000 2.067 303 A HA -0.122 4.198 4.320 0.000 0.000 0.219 303 A C 1.774 179.331 177.584 -0.044 0.000 1.158 303 A CA 1.043 53.057 52.037 -0.039 0.000 0.661 303 A CB 0.049 19.018 19.000 -0.051 0.000 0.801 303 A HN -0.037 nan 8.150 nan 0.000 0.452 304 K N -0.696 119.670 120.400 -0.057 0.000 2.353 304 K HA 0.378 4.698 4.320 0.000 0.000 0.195 304 K C 0.523 177.115 176.600 -0.014 0.000 1.031 304 K CA 0.654 56.908 56.287 -0.054 0.000 1.079 304 K CB 0.287 32.723 32.500 -0.108 0.000 0.857 304 K HN 0.423 nan 8.250 nan 0.000 0.535 305 A N 0.738 123.563 122.820 0.008 0.000 2.281 305 A HA 0.374 4.694 4.320 0.000 0.000 0.329 305 A C 0.434 178.038 177.584 0.033 0.000 1.122 305 A CA -0.475 51.583 52.037 0.034 0.000 0.850 305 A CB 0.519 19.552 19.000 0.055 0.000 1.207 305 A HN 0.125 nan 8.150 nan 0.000 0.495 306 N N -0.544 118.182 118.700 0.044 0.000 2.422 306 N HA 0.147 4.888 4.740 0.000 0.000 0.181 306 N C -0.852 174.696 175.510 0.064 0.000 1.080 306 N CA 1.019 54.100 53.050 0.051 0.000 0.893 306 N CB 0.287 38.806 38.487 0.052 0.000 0.973 306 N HN 0.841 nan 8.380 nan 0.000 0.456 307 D N -3.511 116.927 120.400 0.064 0.000 2.871 307 D HA 0.069 4.709 4.640 0.000 0.000 0.330 307 D C -0.285 176.062 176.300 0.079 0.000 1.364 307 D CA -0.697 53.344 54.000 0.068 0.000 0.759 307 D CB 0.029 40.879 40.800 0.084 0.000 1.325 307 D HN -0.172 nan 8.370 nan 0.000 0.452 308 C N -0.634 118.720 119.300 0.090 0.000 2.507 308 C HA 0.121 4.581 4.460 0.000 0.000 0.280 308 C C 2.165 177.275 174.990 0.200 0.000 1.345 308 C CA 0.814 59.930 59.018 0.163 0.000 1.736 308 C CB -1.096 26.726 27.740 0.136 0.000 2.060 308 C HN 0.659 nan 8.230 nan 0.000 0.498 309 R N 1.296 121.882 120.500 0.142 0.000 2.307 309 R HA -0.005 4.335 4.340 0.000 0.000 0.199 309 R C 1.357 177.731 176.300 0.123 0.000 1.000 309 R CA 1.238 57.425 56.100 0.146 0.000 1.023 309 R CB -1.069 29.298 30.300 0.111 0.000 0.908 309 R HN 0.343 nan 8.270 nan 0.000 0.473 310 T N 0.480 115.087 114.554 0.089 0.000 2.803 310 T HA -0.160 4.190 4.350 0.000 0.000 0.269 310 T C 1.743 176.460 174.700 0.027 0.000 1.052 310 T CA 1.583 63.717 62.100 0.055 0.000 1.136 310 T CB -0.169 68.724 68.868 0.042 0.000 0.864 310 T HN 0.448 nan 8.240 nan 0.000 0.467 311 C N -0.322 118.980 119.300 0.003 0.000 2.519 311 C HA 0.144 4.604 4.460 0.000 0.000 0.297 311 C C 1.439 176.397 174.990 -0.054 0.000 1.414 311 C CA -0.567 58.387 59.018 -0.107 0.000 1.893 311 C CB -0.713 26.873 27.740 -0.256 0.000 2.134 311 C HN 0.519 nan 8.230 nan 0.000 0.580 312 H N 2.384 121.513 119.070 0.099 0.000 3.680 312 H HA 0.013 4.569 4.556 0.000 0.000 0.204 312 H C 1.268 176.621 175.328 0.041 0.000 1.738 312 H CA 0.579 56.666 56.048 0.065 0.000 1.409 312 H CB -0.828 28.958 29.762 0.040 0.000 1.730 312 H HN 0.806 nan 8.280 nan 0.000 0.684 313 H N -2.053 117.065 119.070 0.079 0.000 2.491 313 H HA -0.029 4.527 4.556 0.000 0.000 0.290 313 H C 1.257 176.619 175.328 0.057 0.000 1.050 313 H CA 0.826 56.909 56.048 0.058 0.000 1.309 313 H CB 0.113 29.896 29.762 0.035 0.000 1.392 313 H HN 0.169 nan 8.280 nan 0.000 0.554 314 V N -0.141 119.502 119.914 -0.451 0.000 2.690 314 V HA 0.230 4.350 4.120 0.000 0.000 0.240 314 V C 0.706 176.723 176.094 -0.128 0.000 1.078 314 V CA 0.952 63.083 62.300 -0.282 0.000 1.102 314 V CB -0.080 31.522 31.823 -0.368 0.000 0.800 314 V HN 0.615 nan 8.190 nan 0.000 0.479 315 R N -1.034 119.407 120.500 -0.099 0.000 2.765 315 R HA 0.464 4.804 4.340 0.000 0.000 0.277 315 R C -1.573 174.709 176.300 -0.030 0.000 1.028 315 R CA -0.946 55.123 56.100 -0.051 0.000 0.860 315 R CB 0.838 31.096 30.300 -0.070 0.000 1.270 315 R HN 0.031 nan 8.270 nan 0.000 0.484 316 I N 1.646 122.140 120.570 -0.126 0.000 2.556 316 I HA 0.267 4.437 4.170 0.000 0.000 0.284 316 I C -0.236 175.764 176.117 -0.194 0.000 1.114 316 I CA 0.848 61.951 61.300 -0.328 0.000 1.418 316 I CB 0.463 38.254 38.000 -0.349 0.000 1.394 316 I HN 0.623 nan 8.210 nan 0.000 0.552 317 D N 2.311 122.612 120.400 -0.164 0.000 3.056 317 D HA 0.004 4.644 4.640 0.000 0.000 0.303 317 D C -0.723 175.619 176.300 0.070 0.000 1.195 317 D CA -0.288 53.687 54.000 -0.042 0.000 0.721 317 D CB 0.723 41.508 40.800 -0.025 0.000 1.276 317 D HN 0.543 nan 8.370 nan 0.000 0.452 318 T N -1.164 113.420 114.554 0.048 0.000 2.802 318 T HA 0.268 4.618 4.350 0.000 0.000 0.305 318 T C 1.693 176.446 174.700 0.089 0.000 1.053 318 T CA 0.022 62.165 62.100 0.071 0.000 1.058 318 T CB 0.406 69.289 68.868 0.024 0.000 0.988 318 T HN 0.505 nan 8.240 nan 0.000 0.539 319 C N 0.584 119.928 119.300 0.074 0.000 2.485 319 C HA 0.050 4.510 4.460 0.000 0.000 0.277 319 C C 3.030 178.094 174.990 0.124 0.000 1.376 319 C CA 0.460 59.550 59.018 0.120 0.000 1.759 319 C CB -1.686 26.091 27.740 0.062 0.000 1.970 319 C HN 1.079 nan 8.230 nan 0.000 0.509 320 T N -0.091 114.498 114.554 0.058 0.000 3.072 320 T HA 0.071 4.421 4.350 0.000 0.000 0.266 320 T C 1.835 176.540 174.700 0.008 0.000 1.127 320 T CA 1.147 63.273 62.100 0.044 0.000 1.107 320 T CB -0.326 68.553 68.868 0.019 0.000 0.910 320 T HN 0.483 nan 8.240 nan 0.000 0.513 321 A N 0.287 123.103 122.820 -0.006 0.000 2.032 321 A HA -0.065 4.255 4.320 0.000 0.000 0.221 321 A C 2.490 180.030 177.584 -0.074 0.000 1.165 321 A CA 1.691 53.706 52.037 -0.036 0.000 0.645 321 A CB -1.106 17.871 19.000 -0.038 0.000 0.807 321 A HN 0.732 nan 8.150 nan 0.000 0.453 322 C N -3.517 115.720 119.300 -0.105 0.000 2.544 322 C HA 0.250 4.710 4.460 0.000 0.000 0.475 322 C C 0.994 175.852 174.990 -0.220 0.000 1.360 322 C CA -0.454 58.434 59.018 -0.217 0.000 2.555 322 C CB -0.572 26.960 27.740 -0.346 0.000 3.012 322 C HN 0.615 nan 8.230 nan 0.000 0.552 323 H N 3.035 122.090 119.070 -0.025 0.000 2.970 323 H HA 0.142 4.698 4.556 0.000 0.000 0.226 323 H C 0.635 175.958 175.328 -0.007 0.000 1.909 323 H CA 0.443 56.484 56.048 -0.012 0.000 1.388 323 H CB -0.549 29.208 29.762 -0.008 0.000 1.773 323 H HN 0.582 nan 8.280 nan 0.000 0.559 324 T N -3.169 111.427 114.554 0.069 0.000 2.802 324 T HA 0.005 4.355 4.350 0.000 0.000 0.305 324 T C 1.862 176.609 174.700 0.078 0.000 1.053 324 T CA -0.590 61.544 62.100 0.057 0.000 1.058 324 T CB 1.395 70.282 68.868 0.033 0.000 0.988 324 T HN 0.155 nan 8.240 nan 0.000 0.539 325 V N 2.213 122.164 119.914 0.062 0.000 2.363 325 V HA -0.259 3.861 4.120 0.000 0.000 0.254 325 V C 2.118 178.256 176.094 0.074 0.000 1.074 325 V CA 2.739 65.077 62.300 0.063 0.000 1.069 325 V CB -1.182 30.669 31.823 0.047 0.000 0.659 325 V HN 1.088 nan 8.190 nan 0.000 0.455 326 N N -1.337 117.412 118.700 0.080 0.000 2.214 326 N HA 0.395 5.135 4.740 0.000 0.000 0.214 326 N C 0.513 176.119 175.510 0.159 0.000 1.132 326 N CA 0.486 53.597 53.050 0.101 0.000 0.856 326 N CB 0.850 39.388 38.487 0.085 0.000 1.020 326 N HN 0.524 nan 8.380 nan 0.000 0.509 327 G N 0.262 109.147 108.800 0.142 0.000 2.825 327 G HA2 -0.112 3.848 3.960 0.000 0.000 0.684 327 G HA3 -0.112 3.848 3.960 0.000 0.000 0.684 327 G C -0.340 174.605 174.900 0.074 0.000 1.528 327 G CA -0.140 45.045 45.100 0.142 0.000 0.963 327 G HN 0.725 nan 8.290 nan 0.000 0.577 328 T N -2.018 112.406 114.554 -0.217 0.000 2.883 328 T HA 0.879 5.229 4.350 0.000 0.000 0.296 328 T C 1.597 175.595 174.700 -1.170 0.000 1.117 328 T CA 0.458 62.247 62.100 -0.518 0.000 1.006 328 T CB 1.536 70.234 68.868 -0.284 0.000 1.191 328 T HN 2.321 nan 8.240 nan 0.000 0.508 329 A N 0.956 123.016 122.820 -1.267 0.000 1.940 329 A HA -0.187 4.133 4.320 0.000 0.000 0.221 329 A C 1.814 179.106 177.584 -0.487 0.000 1.190 329 A CA 2.410 53.917 52.037 -0.883 0.000 0.647 329 A CB -1.267 17.525 19.000 -0.346 0.000 0.821 329 A HN 0.896 nan 8.150 nan 0.000 0.457 330 D N -0.512 119.664 120.400 -0.373 0.000 2.264 330 D HA -0.060 4.581 4.640 0.000 0.000 0.208 330 D C 1.952 178.088 176.300 -0.273 0.000 0.966 330 D CA 1.465 55.311 54.000 -0.257 0.000 0.864 330 D CB -0.172 40.503 40.800 -0.208 0.000 0.933 330 D HN 0.628 nan 8.370 nan 0.000 0.499 331 S N -0.653 114.837 115.700 -0.351 0.000 2.557 331 S HA 0.146 4.616 4.470 0.000 0.000 0.223 331 S C 0.739 175.241 174.600 -0.162 0.000 0.969 331 S CA -0.447 57.556 58.200 -0.328 0.000 0.927 331 S CB 0.214 63.133 63.200 -0.468 0.000 0.806 331 S HN 0.034 nan 8.310 nan 0.000 0.489 332 K N 0.366 120.642 120.400 -0.206 0.000 3.016 332 K HA -0.233 4.087 4.320 0.000 0.000 0.262 332 K C -0.575 176.099 176.600 0.123 0.000 1.043 332 K CA 0.769 57.028 56.287 -0.047 0.000 0.761 332 K CB -2.074 30.452 32.500 0.042 0.000 1.230 332 K HN 0.558 nan 8.250 nan 0.000 0.485 333 F N -3.713 116.243 119.950 0.009 0.000 2.794 333 F HA -0.265 4.262 4.527 0.000 0.000 0.335 333 F C 0.448 176.283 175.800 0.059 0.000 0.653 333 F CA 0.644 58.659 58.000 0.025 0.000 1.266 333 F CB -1.604 37.407 39.000 0.018 0.000 1.666 333 F HN -0.046 nan 8.300 nan 0.000 0.314 334 V N 2.368 122.402 119.914 0.200 0.000 2.434 334 V HA -0.048 4.072 4.120 0.000 0.000 0.281 334 V C 0.901 177.170 176.094 0.292 0.000 1.005 334 V CA 0.405 62.841 62.300 0.227 0.000 1.089 334 V CB 0.547 32.532 31.823 0.270 0.000 0.978 334 V HN 0.181 nan 8.190 nan 0.000 0.474 335 Q N 2.575 122.492 119.800 0.196 0.000 2.454 335 Q HA 0.098 4.438 4.340 0.000 0.000 0.247 335 Q C 1.196 177.271 176.000 0.126 0.000 1.028 335 Q CA -0.608 55.293 55.803 0.163 0.000 0.910 335 Q CB 0.576 29.382 28.738 0.113 0.000 1.276 335 Q HN 0.635 nan 8.270 nan 0.000 0.489 336 L N 1.784 123.071 121.223 0.107 0.000 2.081 336 L HA -0.255 4.085 4.340 0.000 0.000 0.212 336 L C 2.128 179.000 176.870 0.003 0.000 1.080 336 L CA 1.957 56.818 54.840 0.036 0.000 0.754 336 L CB -0.597 41.495 42.059 0.056 0.000 0.893 336 L HN 0.770 nan 8.230 nan 0.000 0.433 337 E N 0.252 120.502 120.200 0.084 0.000 2.049 337 E HA -0.296 4.054 4.350 0.000 0.000 0.198 337 E C 2.153 178.864 176.600 0.184 0.000 1.007 337 E CA 1.966 58.478 56.400 0.187 0.000 0.809 337 E CB -0.103 29.667 29.700 0.117 0.000 0.749 337 E HN 0.600 nan 8.360 nan 0.000 0.450 338 K N -0.189 120.245 120.400 0.055 0.000 2.097 338 K HA -0.031 4.289 4.320 0.000 0.000 0.205 338 K C 2.207 178.737 176.600 -0.117 0.000 1.050 338 K CA 0.936 57.224 56.287 0.002 0.000 0.938 338 K CB -0.157 32.344 32.500 0.001 0.000 0.718 338 K HN 0.137 nan 8.250 nan 0.000 0.442 339 A N 0.991 123.660 122.820 -0.253 0.000 1.978 339 A HA -0.148 4.172 4.320 0.000 0.000 0.220 339 A C 1.990 179.360 177.584 -0.356 0.000 1.170 339 A CA 1.441 53.200 52.037 -0.464 0.000 0.636 339 A CB -0.219 18.249 19.000 -0.886 0.000 0.810 339 A HN 0.149 nan 8.150 nan 0.000 0.448 340 M N -1.866 117.534 119.600 -0.332 0.000 2.534 340 M HA 0.114 4.594 4.480 0.000 0.000 0.263 340 M C 1.063 177.044 176.300 -0.533 0.000 1.152 340 M CA 1.069 56.075 55.300 -0.491 0.000 1.145 340 M CB -0.824 31.404 32.600 -0.620 0.000 1.333 340 M HN 0.617 nan 8.290 nan 0.000 0.477 341 H N -1.471 117.543 119.070 -0.093 0.000 2.827 341 H HA 0.230 4.786 4.556 0.000 0.000 0.269 341 H C 0.426 175.716 175.328 -0.063 0.000 1.031 341 H CA -0.321 55.694 56.048 -0.056 0.000 1.202 341 H CB 0.170 29.925 29.762 -0.010 0.000 1.511 341 H HN 0.161 nan 8.280 nan 0.000 0.517 342 Q N 4.445 124.247 119.800 0.004 0.000 2.292 342 Q HA -0.016 4.324 4.340 0.000 0.000 0.290 342 Q C -1.601 174.384 176.000 -0.025 0.000 1.161 342 Q CA -1.026 54.767 55.803 -0.016 0.000 0.974 342 Q CB 0.763 29.469 28.738 -0.054 0.000 1.136 342 Q HN 0.234 nan 8.270 nan 0.000 0.398 343 P HA -0.064 nan 4.420 nan 0.000 0.233 343 P C -0.380 176.911 177.300 -0.014 0.000 1.167 343 P CA 0.833 63.932 63.100 -0.002 0.000 0.770 343 P CB 0.358 32.066 31.700 0.013 0.000 0.837 344 D N -1.814 118.573 120.400 -0.021 0.000 2.535 344 D HA 0.080 4.720 4.640 0.000 0.000 0.229 344 D C -0.145 176.135 176.300 -0.033 0.000 1.238 344 D CA -0.475 53.512 54.000 -0.020 0.000 0.824 344 D CB -0.259 40.535 40.800 -0.010 0.000 1.045 344 D HN -0.066 nan 8.370 nan 0.000 0.500 345 S N -0.159 115.509 115.700 -0.053 0.000 2.503 345 S HA 0.377 4.847 4.470 0.000 0.000 0.301 345 S C 1.041 175.590 174.600 -0.084 0.000 1.087 345 S CA -0.658 57.499 58.200 -0.072 0.000 1.042 345 S CB 1.228 64.369 63.200 -0.098 0.000 1.043 345 S HN -0.014 nan 8.310 nan 0.000 0.489 346 M N 3.162 122.719 119.600 -0.073 0.000 2.549 346 M HA 0.029 4.509 4.480 0.000 0.000 0.260 346 M C 1.608 177.849 176.300 -0.098 0.000 1.076 346 M CA 1.052 56.312 55.300 -0.067 0.000 1.090 346 M CB -0.846 31.732 32.600 -0.036 0.000 1.418 346 M HN 0.722 nan 8.290 nan 0.000 0.486 347 R N -0.208 120.210 120.500 -0.136 0.000 2.127 347 R HA 0.020 4.360 4.340 0.000 0.000 0.217 347 R C 1.258 177.424 176.300 -0.222 0.000 1.074 347 R CA 0.554 56.550 56.100 -0.174 0.000 0.991 347 R CB -0.164 30.000 30.300 -0.226 0.000 0.895 347 R HN 0.320 nan 8.270 nan 0.000 0.450 348 S N -0.561 115.005 115.700 -0.223 0.000 2.592 348 S HA 0.050 4.520 4.470 0.000 0.000 0.271 348 S C 1.423 175.835 174.600 -0.314 0.000 1.326 348 S CA -0.972 57.069 58.200 -0.266 0.000 1.024 348 S CB 1.480 64.553 63.200 -0.211 0.000 0.921 348 S HN 0.205 nan 8.310 nan 0.000 0.527 349 C N 1.568 120.638 119.300 -0.383 0.000 2.388 349 C HA -0.094 4.366 4.460 0.000 0.000 0.277 349 C C 2.762 177.397 174.990 -0.592 0.000 1.210 349 C CA 0.798 59.515 59.018 -0.502 0.000 1.743 349 C CB -1.697 25.823 27.740 -0.366 0.000 2.047 349 C HN 0.823 nan 8.230 nan 0.000 0.458 350 V N 1.315 121.062 119.914 -0.278 0.000 2.358 350 V HA -0.055 4.065 4.120 0.000 0.000 0.246 350 V C 2.672 178.701 176.094 -0.107 0.000 1.047 350 V CA 2.340 64.569 62.300 -0.117 0.000 1.035 350 V CB -1.590 30.249 31.823 0.026 0.000 0.658 350 V HN 0.679 nan 8.190 nan 0.000 0.452 351 G N -1.316 107.410 108.800 -0.123 0.000 2.421 351 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 351 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 351 G C 1.901 176.754 174.900 -0.079 0.000 1.171 351 G CA 1.189 46.239 45.100 -0.085 0.000 0.775 351 G HN 0.529 nan 8.290 nan 0.000 0.543 352 C N 0.258 119.484 119.300 -0.123 0.000 2.440 352 C HA 0.016 4.476 4.460 0.000 0.000 0.278 352 C C 2.564 177.572 174.990 0.031 0.000 1.295 352 C CA 1.276 60.259 59.018 -0.058 0.000 1.738 352 C CB -1.366 26.338 27.740 -0.059 0.000 1.987 352 C HN 0.635 nan 8.230 nan 0.000 0.492 353 H N -0.055 118.965 119.070 -0.083 0.000 2.353 353 H HA -0.114 4.442 4.556 0.000 0.000 0.300 353 H C 1.924 177.157 175.328 -0.160 0.000 1.090 353 H CA 1.489 57.447 56.048 -0.149 0.000 1.327 353 H CB -0.112 29.509 29.762 -0.235 0.000 1.383 353 H HN 0.469 nan 8.280 nan 0.000 0.508 354 N N -0.021 118.682 118.700 0.005 0.000 2.272 354 N HA -0.109 4.631 4.740 0.000 0.000 0.185 354 N C 1.722 177.213 175.510 -0.032 0.000 1.014 354 N CA 1.315 54.347 53.050 -0.030 0.000 0.870 354 N CB -0.339 38.139 38.487 -0.014 0.000 0.975 354 N HN 0.317 nan 8.380 nan 0.000 0.433 355 T N 0.525 115.068 114.554 -0.019 0.000 2.942 355 T HA 0.053 4.403 4.350 0.000 0.000 0.265 355 T C 1.891 176.575 174.700 -0.026 0.000 1.062 355 T CA 0.563 62.654 62.100 -0.016 0.000 1.139 355 T CB 0.257 69.121 68.868 -0.007 0.000 0.883 355 T HN 0.164 nan 8.240 nan 0.000 0.468 356 R N 0.640 121.118 120.500 -0.038 0.000 2.093 356 R HA 0.113 4.453 4.340 0.000 0.000 0.224 356 R C 2.290 178.535 176.300 -0.092 0.000 1.101 356 R CA 0.573 56.639 56.100 -0.056 0.000 0.979 356 R CB -0.882 29.381 30.300 -0.063 0.000 0.877 356 R HN 0.243 nan 8.270 nan 0.000 0.441 357 V N 1.657 121.480 119.914 -0.152 0.000 3.186 357 V HA -0.186 3.934 4.120 0.000 0.000 0.270 357 V C 1.819 177.862 176.094 -0.086 0.000 1.149 357 V CA 1.465 63.624 62.300 -0.235 0.000 1.160 357 V CB -0.367 31.174 31.823 -0.471 0.000 0.758 357 V HN 0.364 nan 8.190 nan 0.000 0.516 358 Q N -0.358 119.419 119.800 -0.039 0.000 2.425 358 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 358 Q C 0.764 176.771 176.000 0.012 0.000 0.933 358 Q CA -0.084 55.722 55.803 0.004 0.000 0.939 358 Q CB 0.147 28.889 28.738 0.007 0.000 1.044 358 Q HN 0.787 nan 8.270 nan 0.000 0.513 359 Q N 0.426 120.226 119.800 0.000 0.000 2.395 359 Q HA 0.043 4.383 4.340 0.000 0.000 0.271 359 Q C -2.107 173.908 176.000 0.026 0.000 1.026 359 Q CA -1.448 54.360 55.803 0.009 0.000 0.900 359 Q CB 0.085 28.823 28.738 -0.001 0.000 1.266 359 Q HN -0.143 nan 8.270 nan 0.000 0.430 360 P HA -0.220 nan 4.420 nan 0.000 0.217 360 P C 1.055 178.381 177.300 0.044 0.000 1.151 360 P CA 1.549 64.670 63.100 0.035 0.000 0.849 360 P CB 0.067 31.782 31.700 0.025 0.000 0.787 361 T N -1.487 113.089 114.554 0.037 0.000 2.665 361 T HA -0.200 4.150 4.350 0.000 0.000 0.268 361 T C 1.622 176.369 174.700 0.078 0.000 1.035 361 T CA 1.803 63.931 62.100 0.046 0.000 1.151 361 T CB -0.991 67.895 68.868 0.031 0.000 0.862 361 T HN 0.207 nan 8.240 nan 0.000 0.438 362 C N 0.869 120.220 119.300 0.085 0.000 2.674 362 C HA 0.561 5.021 4.460 0.000 0.000 0.276 362 C C 2.967 178.085 174.990 0.214 0.000 1.300 362 C CA -0.467 58.645 59.018 0.158 0.000 1.732 362 C CB -1.059 26.720 27.740 0.065 0.000 2.076 362 C HN 0.597 nan 8.230 nan 0.000 0.548 363 A N 1.350 124.251 122.820 0.136 0.000 2.167 363 A HA 0.260 4.580 4.320 0.000 0.000 0.214 363 A C 2.229 179.893 177.584 0.134 0.000 1.151 363 A CA 1.500 53.622 52.037 0.141 0.000 0.735 363 A CB -0.813 18.240 19.000 0.089 0.000 0.802 363 A HN 0.522 nan 8.150 nan 0.000 0.467 364 G N -0.417 108.448 108.800 0.109 0.000 2.433 364 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 364 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 364 G C 1.584 176.527 174.900 0.072 0.000 1.186 364 G CA 1.432 46.575 45.100 0.070 0.000 0.779 364 G HN 0.501 nan 8.290 nan 0.000 0.543 365 C N -0.434 118.914 119.300 0.080 0.000 2.476 365 C HA 0.085 4.545 4.460 0.000 0.000 0.278 365 C C 2.490 177.518 174.990 0.063 0.000 1.274 365 C CA 0.603 59.654 59.018 0.054 0.000 1.713 365 C CB -1.072 26.634 27.740 -0.056 0.000 2.039 365 C HN 0.496 nan 8.230 nan 0.000 0.484 366 H N -0.080 119.062 119.070 0.120 0.000 2.524 366 H HA 0.002 4.558 4.556 0.000 0.000 0.282 366 H C 2.324 177.707 175.328 0.092 0.000 1.016 366 H CA 1.407 57.515 56.048 0.100 0.000 1.270 366 H CB -0.293 29.516 29.762 0.079 0.000 1.394 366 H HN 0.571 nan 8.280 nan 0.000 0.568 367 G N -0.951 107.970 108.800 0.200 0.000 2.985 367 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 367 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 367 G C 1.180 176.190 174.900 0.182 0.000 1.165 367 G CA -0.121 45.071 45.100 0.154 0.000 0.776 367 G HN 0.292 nan 8.290 nan 0.000 0.541 368 F N 0.323 120.280 119.950 0.013 0.000 2.490 368 F HA 0.482 5.009 4.527 0.000 0.000 0.280 368 F C 0.842 176.653 175.800 0.018 0.000 1.030 368 F CA -0.948 57.046 58.000 -0.011 0.000 1.367 368 F CB 0.234 39.196 39.000 -0.063 0.000 1.131 368 F HN -0.191 nan 8.300 nan 0.000 0.632 369 I N 3.320 123.776 120.570 -0.190 0.000 2.496 369 I HA 0.083 4.253 4.170 0.000 0.000 0.285 369 I C -0.232 175.796 176.117 -0.148 0.000 1.080 369 I CA -0.430 60.696 61.300 -0.290 0.000 1.404 369 I CB 0.708 38.641 38.000 -0.111 0.000 1.403 369 I HN -0.022 nan 8.210 nan 0.000 0.539 370 K N 8.142 128.453 120.400 -0.149 0.000 2.298 370 K HA 0.278 4.598 4.320 0.000 0.000 0.280 370 K C -2.046 174.538 176.600 -0.026 0.000 1.032 370 K CA -1.938 54.307 56.287 -0.071 0.000 0.958 370 K CB -0.120 32.332 32.500 -0.079 0.000 0.978 370 K HN 0.346 nan 8.250 nan 0.000 0.472 371 P HA 0.040 nan 4.420 nan 0.000 0.268 371 P C 0.076 177.391 177.300 0.026 0.000 1.204 371 P CA -0.022 63.102 63.100 0.040 0.000 0.768 371 P CB 0.645 32.378 31.700 0.055 0.000 0.842 372 T N 1.763 116.342 114.554 0.042 0.000 2.777 372 T HA -0.099 4.251 4.350 0.000 0.000 0.266 372 T C 0.722 175.443 174.700 0.036 0.000 1.040 372 T CA 0.588 62.709 62.100 0.034 0.000 1.141 372 T CB -0.349 68.549 68.868 0.049 0.000 0.868 372 T HN 0.500 nan 8.240 nan 0.000 0.444 373 K N 2.094 122.528 120.400 0.057 0.000 3.012 373 K HA -0.141 4.179 4.320 0.000 0.000 0.259 373 K C 0.264 176.888 176.600 0.041 0.000 0.989 373 K CA 0.543 56.861 56.287 0.053 0.000 0.728 373 K CB -2.364 30.152 32.500 0.027 0.000 1.260 373 K HN 0.721 nan 8.250 nan 0.000 0.480 374 S N -0.167 115.563 115.700 0.051 0.000 2.585 374 S HA 0.156 4.626 4.470 0.000 0.000 0.273 374 S C 1.101 175.727 174.600 0.043 0.000 1.339 374 S CA -0.427 57.797 58.200 0.040 0.000 1.028 374 S CB 1.175 64.403 63.200 0.046 0.000 0.906 374 S HN 0.118 nan 8.310 nan 0.000 0.528 375 D N 2.172 122.588 120.400 0.026 0.000 2.172 375 D HA -0.148 4.492 4.640 0.000 0.000 0.196 375 D C 2.175 178.499 176.300 0.040 0.000 0.999 375 D CA 1.941 55.955 54.000 0.023 0.000 0.856 375 D CB -0.901 39.906 40.800 0.012 0.000 0.934 375 D HN 0.745 nan 8.370 nan 0.000 0.453 376 A N 0.735 123.580 122.820 0.042 0.000 1.908 376 A HA -0.230 4.090 4.320 0.000 0.000 0.218 376 A C 2.161 179.780 177.584 0.059 0.000 1.181 376 A CA 1.394 53.458 52.037 0.044 0.000 0.627 376 A CB -0.419 18.606 19.000 0.043 0.000 0.818 376 A HN 0.064 nan 8.150 nan 0.000 0.445 377 Q N -0.343 119.509 119.800 0.087 0.000 2.050 377 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 377 Q C 2.413 178.507 176.000 0.157 0.000 0.980 377 Q CA 1.781 57.666 55.803 0.138 0.000 0.840 377 Q CB -1.061 27.778 28.738 0.168 0.000 0.898 377 Q HN 0.759 nan 8.270 nan 0.000 0.424 378 C N -0.337 119.047 119.300 0.141 0.000 2.411 378 C HA -0.113 4.347 4.460 0.000 0.000 0.279 378 C C 2.557 177.662 174.990 0.191 0.000 1.288 378 C CA 0.683 59.809 59.018 0.180 0.000 1.764 378 C CB -1.589 26.196 27.740 0.076 0.000 1.974 378 C HN 0.644 nan 8.230 nan 0.000 0.498 379 G N 0.472 109.335 108.800 0.106 0.000 2.448 379 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 379 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 379 G C 1.594 176.509 174.900 0.025 0.000 1.127 379 G CA 1.088 46.233 45.100 0.075 0.000 0.766 379 G HN 0.431 nan 8.290 nan 0.000 0.552 380 V N 0.347 120.240 119.914 -0.035 0.000 2.287 380 V HA -0.242 3.878 4.120 0.000 0.000 0.248 380 V C 2.877 178.882 176.094 -0.148 0.000 1.053 380 V CA 2.003 64.179 62.300 -0.207 0.000 1.027 380 V CB -0.594 30.895 31.823 -0.556 0.000 0.646 380 V HN 0.516 nan 8.190 nan 0.000 0.447 381 C N -2.216 117.068 119.300 -0.027 0.000 2.518 381 C HA 0.138 4.599 4.460 0.000 0.000 0.283 381 C C 1.275 176.209 174.990 -0.093 0.000 1.351 381 C CA -0.425 58.572 59.018 -0.035 0.000 1.745 381 C CB -0.735 26.996 27.740 -0.014 0.000 2.107 381 C HN 0.505 nan 8.230 nan 0.000 0.502 382 H N 1.178 120.275 119.070 0.045 0.000 2.761 382 H HA 0.488 5.044 4.556 0.000 0.000 0.284 382 H C -0.700 174.644 175.328 0.027 0.000 1.105 382 H CA 0.526 56.600 56.048 0.043 0.000 1.352 382 H CB 0.584 30.378 29.762 0.054 0.000 1.423 382 H HN 0.136 nan 8.280 nan 0.000 0.464 383 V N 1.941 121.911 119.914 0.093 0.000 2.789 383 V HA 0.403 4.523 4.120 0.000 0.000 0.311 383 V C 0.302 176.435 176.094 0.065 0.000 1.073 383 V CA -1.219 61.119 62.300 0.063 0.000 0.921 383 V CB 1.899 33.742 31.823 0.032 0.000 1.009 383 V HN 0.852 nan 8.190 nan 0.000 0.426 384 A N 2.513 125.371 122.820 0.063 0.000 2.498 384 A HA 0.667 4.987 4.320 0.000 0.000 0.239 384 A C 0.615 178.249 177.584 0.083 0.000 1.068 384 A CA 0.419 52.498 52.037 0.071 0.000 0.766 384 A CB 0.237 19.276 19.000 0.066 0.000 1.003 384 A HN 1.589 nan 8.150 nan 0.000 0.497 385 A N 4.363 127.248 122.820 0.109 0.000 2.354 385 A HA 0.594 4.914 4.320 0.000 0.000 0.281 385 A C -2.371 175.353 177.584 0.235 0.000 1.174 385 A CA -1.445 50.693 52.037 0.169 0.000 0.828 385 A CB -0.416 18.677 19.000 0.155 0.000 1.099 385 A HN 0.626 nan 8.150 nan 0.000 0.516 386 P HA 0.333 nan 4.420 nan 0.000 0.268 386 P C 1.229 178.556 177.300 0.046 0.000 1.205 386 P CA 1.562 64.722 63.100 0.099 0.000 0.771 386 P CB 0.907 32.646 31.700 0.064 0.000 0.858 387 G N 2.876 111.649 108.800 -0.044 0.000 4.163 387 G HA2 -0.291 3.669 3.960 0.000 0.000 0.300 387 G HA3 -0.291 3.669 3.960 0.000 0.000 0.300 387 G C -0.229 174.587 174.900 -0.140 0.000 1.488 387 G CA -0.174 44.809 45.100 -0.196 0.000 1.052 387 G HN 0.461 nan 8.290 nan 0.000 0.687 388 F N 4.170 124.126 119.950 0.011 0.000 2.350 388 F HA 0.312 4.839 4.527 0.000 0.000 0.420 388 F C 0.910 176.718 175.800 0.013 0.000 0.939 388 F CA 1.116 59.123 58.000 0.012 0.000 1.066 388 F CB -0.358 38.651 39.000 0.014 0.000 0.876 388 F HN 0.590 nan 8.300 nan 0.000 0.515 389 D N 1.141 121.631 120.400 0.150 0.000 2.433 389 D HA 0.714 5.354 4.640 0.000 0.000 0.236 389 D C 0.421 176.773 176.300 0.087 0.000 1.026 389 D CA -0.226 53.834 54.000 0.100 0.000 0.884 389 D CB 1.569 42.401 40.800 0.053 0.000 1.384 389 D HN 0.637 nan 8.370 nan 0.000 0.477 390 A N 1.653 124.513 122.820 0.067 0.000 5.149 390 A HA -0.447 3.873 4.320 0.000 0.000 0.344 390 A C 1.469 179.083 177.584 0.049 0.000 1.715 390 A CA 2.098 54.165 52.037 0.049 0.000 0.700 390 A CB -1.866 17.156 19.000 0.037 0.000 1.461 390 A HN 0.631 nan 8.150 nan 0.000 0.399 391 K N 0.144 120.570 120.400 0.044 0.000 2.574 391 K HA 0.043 4.363 4.320 0.000 0.000 0.193 391 K C 2.142 178.772 176.600 0.050 0.000 1.035 391 K CA 1.444 57.755 56.287 0.039 0.000 0.982 391 K CB -0.061 32.458 32.500 0.031 0.000 0.795 391 K HN 0.575 nan 8.250 nan 0.000 0.491 392 Q N -0.887 118.958 119.800 0.074 0.000 2.178 392 Q HA -0.019 4.321 4.340 0.000 0.000 0.195 392 Q C 1.803 177.856 176.000 0.089 0.000 0.960 392 Q CA 0.745 56.610 55.803 0.103 0.000 0.843 392 Q CB 0.334 29.170 28.738 0.163 0.000 0.927 392 Q HN 0.083 nan 8.270 nan 0.000 0.487 393 V N 1.930 121.896 119.914 0.088 0.000 2.231 393 V HA -0.327 3.793 4.120 0.000 0.000 0.248 393 V C 2.040 178.145 176.094 0.018 0.000 1.054 393 V CA 2.212 64.531 62.300 0.032 0.000 1.015 393 V CB -0.716 31.131 31.823 0.040 0.000 0.638 393 V HN 0.398 nan 8.190 nan 0.000 0.444 394 E N 0.347 120.564 120.200 0.028 0.000 2.033 394 E HA -0.300 4.050 4.350 0.000 0.000 0.199 394 E C 2.336 178.947 176.600 0.017 0.000 1.011 394 E CA 1.566 57.978 56.400 0.021 0.000 0.815 394 E CB -0.460 29.254 29.700 0.023 0.000 0.755 394 E HN 0.597 nan 8.360 nan 0.000 0.451 395 A N 0.073 122.907 122.820 0.024 0.000 1.986 395 A HA -0.103 4.217 4.320 0.000 0.000 0.220 395 A C 1.901 179.493 177.584 0.014 0.000 1.171 395 A CA 1.895 53.945 52.037 0.022 0.000 0.640 395 A CB -0.445 18.573 19.000 0.030 0.000 0.811 395 A HN 0.479 nan 8.150 nan 0.000 0.451 396 G N -3.396 105.409 108.800 0.008 0.000 2.155 396 G HA2 0.185 4.145 3.960 0.000 0.000 0.130 396 G HA3 0.185 4.145 3.960 0.000 0.000 0.130 396 G C 0.986 175.870 174.900 -0.027 0.000 1.027 396 G CA 0.892 45.986 45.100 -0.010 0.000 0.705 396 G HN 1.280 nan 8.290 nan 0.000 0.496 397 A N 0.330 123.140 122.820 -0.016 0.000 1.927 397 A HA -0.019 4.301 4.320 0.000 0.000 0.220 397 A C 2.391 179.870 177.584 -0.175 0.000 1.185 397 A CA 1.979 54.000 52.037 -0.027 0.000 0.639 397 A CB -0.399 18.659 19.000 0.095 0.000 0.820 397 A HN 0.900 nan 8.150 nan 0.000 0.451 398 L N -1.256 119.806 121.223 -0.269 0.000 2.217 398 L HA -0.066 4.274 4.340 0.000 0.000 0.211 398 L C 2.354 179.122 176.870 -0.169 0.000 1.107 398 L CA 0.642 55.284 54.840 -0.329 0.000 0.783 398 L CB -0.562 41.309 42.059 -0.312 0.000 0.919 398 L HN 0.354 nan 8.230 nan 0.000 0.442 399 L N -0.131 121.030 121.223 -0.105 0.000 2.240 399 L HA -0.071 4.269 4.340 0.000 0.000 0.211 399 L C 1.924 178.766 176.870 -0.047 0.000 1.106 399 L CA 0.541 55.344 54.840 -0.062 0.000 0.793 399 L CB -0.309 41.727 42.059 -0.038 0.000 0.927 399 L HN 0.327 nan 8.230 nan 0.000 0.446 400 N N -0.072 118.600 118.700 -0.046 0.000 2.467 400 N HA 0.075 4.815 4.740 0.000 0.000 0.184 400 N C 0.496 175.993 175.510 -0.021 0.000 1.106 400 N CA 0.343 53.379 53.050 -0.023 0.000 0.892 400 N CB 0.077 38.560 38.487 -0.006 0.000 0.969 400 N HN 0.250 nan 8.380 nan 0.000 0.454 401 L N 1.735 122.934 121.223 -0.041 0.000 2.453 401 L HA 0.059 4.399 4.340 0.000 0.000 0.272 401 L C 0.920 177.779 176.870 -0.019 0.000 1.182 401 L CA 0.065 54.888 54.840 -0.027 0.000 0.858 401 L CB 0.542 42.568 42.059 -0.055 0.000 1.120 401 L HN -0.076 nan 8.230 nan 0.000 0.474 402 K N 1.784 122.180 120.400 -0.006 0.000 2.136 402 K HA 0.254 4.574 4.320 0.000 0.000 0.237 402 K C 1.073 177.666 176.600 -0.011 0.000 1.048 402 K CA -0.058 56.223 56.287 -0.009 0.000 0.880 402 K CB 0.314 32.811 32.500 -0.005 0.000 1.105 402 K HN 0.676 nan 8.250 nan 0.000 0.507 403 A N 1.006 123.817 122.820 -0.015 0.000 1.873 403 A HA -0.181 4.139 4.320 0.000 0.000 0.215 403 A C 2.055 179.633 177.584 -0.009 0.000 1.186 403 A CA 1.640 53.667 52.037 -0.017 0.000 0.616 403 A CB -0.563 18.422 19.000 -0.025 0.000 0.823 403 A HN 0.799 nan 8.150 nan 0.000 0.442 404 E N 0.102 120.298 120.200 -0.006 0.000 2.049 404 E HA -0.235 4.115 4.350 0.000 0.000 0.198 404 E C 2.278 178.886 176.600 0.013 0.000 1.007 404 E CA 1.942 58.343 56.400 0.001 0.000 0.809 404 E CB -0.300 29.401 29.700 0.002 0.000 0.749 404 E HN 0.755 nan 8.360 nan 0.000 0.450 405 Q N -0.230 119.582 119.800 0.019 0.000 2.124 405 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 405 Q C 2.299 178.320 176.000 0.035 0.000 0.977 405 Q CA 1.028 56.854 55.803 0.039 0.000 0.850 405 Q CB -0.139 28.628 28.738 0.049 0.000 0.901 405 Q HN 0.170 nan 8.270 nan 0.000 0.429 406 R N 0.099 120.605 120.500 0.010 0.000 2.091 406 R HA -0.099 4.241 4.340 0.000 0.000 0.238 406 R C 2.465 178.776 176.300 0.017 0.000 1.136 406 R CA 1.454 57.554 56.100 -0.001 0.000 0.959 406 R CB -0.168 30.124 30.300 -0.013 0.000 0.856 406 R HN 0.122 nan 8.270 nan 0.000 0.437 407 S N 0.748 116.459 115.700 0.018 0.000 2.382 407 S HA -0.161 4.309 4.470 0.000 0.000 0.228 407 S C 1.832 176.452 174.600 0.033 0.000 1.027 407 S CA 1.127 59.340 58.200 0.023 0.000 0.991 407 S CB -0.051 63.155 63.200 0.010 0.000 0.823 407 S HN 0.374 nan 8.310 nan 0.000 0.469 408 Q N 0.189 120.012 119.800 0.039 0.000 2.050 408 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 408 Q C 2.313 178.351 176.000 0.064 0.000 0.980 408 Q CA 1.392 57.224 55.803 0.048 0.000 0.840 408 Q CB -0.287 28.483 28.738 0.055 0.000 0.898 408 Q HN 0.360 nan 8.270 nan 0.000 0.424 409 V N 0.813 120.776 119.914 0.082 0.000 2.307 409 V HA -0.253 3.867 4.120 0.000 0.000 0.245 409 V C 2.248 178.388 176.094 0.077 0.000 1.045 409 V CA 1.801 64.168 62.300 0.112 0.000 1.024 409 V CB -0.933 30.968 31.823 0.130 0.000 0.651 409 V HN 0.395 nan 8.190 nan 0.000 0.449 410 A N 0.103 122.956 122.820 0.055 0.000 1.877 410 A HA -0.148 4.172 4.320 0.000 0.000 0.216 410 A C 2.435 180.050 177.584 0.051 0.000 1.186 410 A CA 2.133 54.202 52.037 0.054 0.000 0.620 410 A CB -0.894 18.142 19.000 0.059 0.000 0.822 410 A HN 0.585 nan 8.150 nan 0.000 0.443 411 A N 0.308 123.155 122.820 0.045 0.000 1.986 411 A HA -0.141 4.179 4.320 0.000 0.000 0.220 411 A C 2.468 180.072 177.584 0.033 0.000 1.171 411 A CA 2.513 54.571 52.037 0.034 0.000 0.640 411 A CB -0.885 18.132 19.000 0.028 0.000 0.811 411 A HN 0.997 nan 8.150 nan 0.000 0.451 412 S N -0.773 114.953 115.700 0.043 0.000 2.425 412 S HA -0.043 4.427 4.470 0.000 0.000 0.225 412 S C 1.947 176.571 174.600 0.040 0.000 1.024 412 S CA 1.251 59.476 58.200 0.041 0.000 0.951 412 S CB -0.541 62.689 63.200 0.050 0.000 0.796 412 S HN 0.512 nan 8.310 nan 0.000 0.498 413 M N 1.435 121.064 119.600 0.047 0.000 2.117 413 M HA 0.052 4.533 4.480 0.000 0.000 0.262 413 M C 2.058 178.374 176.300 0.026 0.000 1.065 413 M CA 1.412 56.736 55.300 0.040 0.000 1.114 413 M CB -0.865 31.762 32.600 0.045 0.000 1.361 413 M HN 0.247 nan 8.290 nan 0.000 0.408 414 L N -0.451 120.788 121.223 0.026 0.000 2.187 414 L HA -0.176 4.164 4.340 0.000 0.000 0.213 414 L C 2.404 179.278 176.870 0.007 0.000 1.100 414 L CA 0.816 55.665 54.840 0.015 0.000 0.765 414 L CB -0.754 41.315 42.059 0.015 0.000 0.904 414 L HN 0.279 nan 8.230 nan 0.000 0.437 415 S N -0.070 115.636 115.700 0.010 0.000 2.406 415 S HA 0.024 4.494 4.470 0.000 0.000 0.224 415 S C 2.187 176.790 174.600 0.005 0.000 1.030 415 S CA 0.815 59.018 58.200 0.006 0.000 0.958 415 S CB -0.124 63.081 63.200 0.009 0.000 0.811 415 S HN 0.458 nan 8.310 nan 0.000 0.489 416 A N 1.585 124.412 122.820 0.011 0.000 2.067 416 A HA 0.124 4.444 4.320 0.000 0.000 0.217 416 A C 1.182 178.769 177.584 0.005 0.000 1.156 416 A CA 0.246 52.290 52.037 0.011 0.000 0.683 416 A CB -0.245 18.767 19.000 0.021 0.000 0.808 416 A HN 0.327 nan 8.150 nan 0.000 0.455 417 R N 0.778 121.278 120.500 0.000 0.000 2.698 417 R HA 0.161 4.501 4.340 0.000 0.000 0.266 417 R C -2.207 174.084 176.300 -0.015 0.000 1.026 417 R CA -0.905 55.188 56.100 -0.012 0.000 1.102 417 R CB -0.063 30.223 30.300 -0.023 0.000 0.978 417 R HN 0.293 nan 8.270 nan 0.000 0.436 418 P HA -0.018 nan 4.420 nan 0.000 0.271 418 P C -0.813 176.474 177.300 -0.022 0.000 1.218 418 P CA -0.167 62.922 63.100 -0.018 0.000 0.780 418 P CB 0.684 32.373 31.700 -0.019 0.000 0.901 419 Q N 1.743 121.533 119.800 -0.016 0.000 2.454 419 Q HA 0.185 4.525 4.340 0.000 0.000 0.247 419 Q C -1.909 174.079 176.000 -0.019 0.000 1.028 419 Q CA -1.063 54.730 55.803 -0.017 0.000 0.910 419 Q CB -0.701 28.029 28.738 -0.012 0.000 1.276 419 Q HN 0.374 nan 8.270 nan 0.000 0.489 420 P HA 0.107 nan 4.420 nan 0.000 0.280 420 P C -0.918 176.373 177.300 -0.015 0.000 1.300 420 P CA -0.252 62.839 63.100 -0.016 0.000 0.785 420 P CB 0.140 31.832 31.700 -0.013 0.000 0.874 421 K N 1.750 122.138 120.400 -0.020 0.000 2.368 421 K HA 0.452 4.772 4.320 0.000 0.000 0.282 421 K C 0.900 177.477 176.600 -0.037 0.000 1.035 421 K CA -0.675 55.590 56.287 -0.036 0.000 0.973 421 K CB 0.584 33.051 32.500 -0.055 0.000 0.957 421 K HN 0.376 nan 8.250 nan 0.000 0.474 422 G N 3.110 111.884 108.800 -0.043 0.000 2.913 422 G HA2 0.049 4.009 3.960 0.000 0.000 0.145 422 G HA3 0.049 4.009 3.960 0.000 0.000 0.145 422 G C -0.130 174.717 174.900 -0.089 0.000 1.801 422 G CA -0.080 45.000 45.100 -0.034 0.000 1.033 422 G HN 0.672 nan 8.290 nan 0.000 0.495 423 T N -0.678 113.822 114.554 -0.090 0.000 2.906 423 T HA 0.536 4.886 4.350 0.000 0.000 0.283 423 T C -0.559 174.001 174.700 -0.233 0.000 1.098 423 T CA -0.397 61.601 62.100 -0.171 0.000 0.960 423 T CB 0.469 69.325 68.868 -0.020 0.000 1.776 423 T HN 0.079 nan 8.240 nan 0.000 0.594 424 F N 1.385 121.351 119.950 0.027 0.000 2.370 424 F HA 0.296 4.823 4.527 0.000 0.000 0.324 424 F C 1.071 176.884 175.800 0.022 0.000 1.116 424 F CA -1.071 56.944 58.000 0.025 0.000 1.123 424 F CB 0.189 39.205 39.000 0.026 0.000 1.238 424 F HN 0.391 nan 8.300 nan 0.000 0.536 425 D N 1.992 122.531 120.400 0.230 0.000 2.586 425 D HA -0.092 4.548 4.640 0.000 0.000 0.234 425 D C 1.032 177.410 176.300 0.129 0.000 1.132 425 D CA 0.575 54.656 54.000 0.135 0.000 0.860 425 D CB 0.663 41.526 40.800 0.104 0.000 1.159 425 D HN 0.492 nan 8.370 nan 0.000 0.490 426 L N 3.713 124.990 121.223 0.090 0.000 2.291 426 L HA -0.118 4.222 4.340 0.000 0.000 0.214 426 L C 1.554 178.462 176.870 0.063 0.000 1.120 426 L CA 0.426 55.313 54.840 0.078 0.000 0.799 426 L CB -0.278 41.811 42.059 0.051 0.000 0.925 426 L HN 0.389 nan 8.230 nan 0.000 0.446 427 N N -0.189 118.542 118.700 0.052 0.000 2.521 427 N HA -0.103 4.637 4.740 0.000 0.000 0.188 427 N C 0.790 176.320 175.510 0.032 0.000 1.146 427 N CA 0.674 53.747 53.050 0.038 0.000 0.893 427 N CB -0.038 38.466 38.487 0.029 0.000 0.975 427 N HN 0.265 nan 8.380 nan 0.000 0.451 428 D N 0.409 120.830 120.400 0.036 0.000 2.349 428 D HA 0.096 4.736 4.640 0.000 0.000 0.215 428 D C 0.835 177.126 176.300 -0.015 0.000 1.016 428 D CA 0.044 54.045 54.000 0.001 0.000 0.870 428 D CB 0.471 41.264 40.800 -0.013 0.000 0.917 428 D HN 0.453 nan 8.370 nan 0.000 0.524 429 I N -2.184 118.410 120.570 0.041 0.000 2.607 429 I HA 0.520 4.690 4.170 0.000 0.000 0.305 429 I C -2.536 173.644 176.117 0.106 0.000 0.995 429 I CA -2.495 58.856 61.300 0.086 0.000 1.148 429 I CB 1.887 39.996 38.000 0.182 0.000 1.323 429 I HN -0.351 nan 8.210 nan 0.000 0.461 430 P HA 0.062 nan 4.420 nan 0.000 0.268 430 P C -0.124 177.261 177.300 0.141 0.000 1.204 430 P CA 0.163 63.291 63.100 0.047 0.000 0.768 430 P CB 1.193 32.851 31.700 -0.070 0.000 0.842 431 E N 3.258 123.508 120.200 0.082 0.000 2.051 431 E HA -0.054 4.296 4.350 0.000 0.000 0.189 431 E C 0.072 176.711 176.600 0.064 0.000 0.979 431 E CA 0.840 57.284 56.400 0.074 0.000 0.803 431 E CB 0.225 29.945 29.700 0.033 0.000 0.761 431 E HN 0.371 nan 8.360 nan 0.000 0.451 432 K N 0.328 120.755 120.400 0.044 0.000 2.267 432 K HA 0.506 4.826 4.320 0.000 0.000 0.246 432 K C -1.498 175.133 176.600 0.051 0.000 0.954 432 K CA -0.832 55.481 56.287 0.043 0.000 0.824 432 K CB 2.781 35.297 32.500 0.026 0.000 1.167 432 K HN -0.097 nan 8.250 nan 0.000 0.431 433 V N 2.313 122.290 119.914 0.105 0.000 2.638 433 V HA 0.220 4.340 4.120 0.000 0.000 0.306 433 V C -0.745 175.409 176.094 0.099 0.000 1.052 433 V CA -0.941 61.409 62.300 0.083 0.000 0.885 433 V CB 2.208 34.073 31.823 0.070 0.000 0.999 433 V HN 0.466 nan 8.190 nan 0.000 0.424 434 V N 6.383 126.322 119.914 0.041 0.000 2.461 434 V HA 0.418 4.538 4.120 0.000 0.000 0.275 434 V C 0.120 176.205 176.094 -0.015 0.000 1.047 434 V CA -0.176 62.138 62.300 0.023 0.000 0.955 434 V CB 1.183 33.015 31.823 0.016 0.000 0.988 434 V HN 0.644 nan 8.190 nan 0.000 0.471 435 I N 4.422 124.955 120.570 -0.061 0.000 2.479 435 I HA 0.418 4.588 4.170 0.000 0.000 0.279 435 I C 1.072 177.111 176.117 -0.129 0.000 1.102 435 I CA 0.035 61.236 61.300 -0.165 0.000 1.196 435 I CB 0.858 38.606 38.000 -0.419 0.000 1.427 435 I HN 0.757 nan 8.210 nan 0.000 0.503 436 G N 1.766 110.535 108.800 -0.052 0.000 3.274 436 G HA2 -0.030 3.930 3.960 0.000 0.000 0.250 436 G HA3 -0.030 3.930 3.960 0.000 0.000 0.250 436 G C 1.161 176.061 174.900 0.000 0.000 1.024 436 G CA 0.058 45.144 45.100 -0.023 0.000 0.840 436 G HN 0.435 nan 8.290 nan 0.000 0.522 437 S N 0.782 116.495 115.700 0.021 0.000 2.429 437 S HA -0.266 4.204 4.470 0.000 0.000 0.251 437 S C 1.795 176.416 174.600 0.034 0.000 1.104 437 S CA 2.110 60.337 58.200 0.043 0.000 1.130 437 S CB -0.235 63.019 63.200 0.090 0.000 1.000 437 S HN 0.767 nan 8.310 nan 0.000 0.449 438 I N -1.977 118.613 120.570 0.033 0.000 3.658 438 I HA 0.597 4.767 4.170 0.000 0.000 0.328 438 I C 0.048 176.166 176.117 0.001 0.000 1.567 438 I CA -0.724 60.590 61.300 0.022 0.000 1.078 438 I CB 0.495 38.517 38.000 0.036 0.000 1.267 438 I HN 0.084 nan 8.210 nan 0.000 0.495 439 A N 1.412 124.229 122.820 -0.004 0.000 2.511 439 A HA 0.441 4.761 4.320 0.000 0.000 0.242 439 A C 0.781 178.360 177.584 -0.008 0.000 1.069 439 A CA 0.527 52.559 52.037 -0.008 0.000 0.763 439 A CB 0.703 19.703 19.000 0.000 0.000 1.001 439 A HN 0.657 nan 8.150 nan 0.000 0.498 440 K N 0.256 120.648 120.400 -0.013 0.000 3.118 440 K HA 0.096 4.416 4.320 0.000 0.000 0.239 440 K C 1.247 177.809 176.600 -0.063 0.000 2.173 440 K CA 0.416 56.687 56.287 -0.027 0.000 1.423 440 K CB -0.162 32.327 32.500 -0.019 0.000 2.463 440 K HN 0.568 nan 8.250 nan 0.000 0.515 441 E N -0.648 119.504 120.200 -0.079 0.000 2.285 441 E HA 0.020 4.370 4.350 0.000 0.000 0.194 441 E C -0.325 175.984 176.600 -0.485 0.000 0.997 441 E CA 0.776 57.032 56.400 -0.241 0.000 0.845 441 E CB 0.351 29.932 29.700 -0.199 0.000 0.782 441 E HN 0.160 nan 8.360 nan 0.000 0.491 442 Y N 0.091 120.333 120.300 -0.096 0.000 2.633 442 Y HA 0.251 4.801 4.550 0.000 0.000 0.339 442 Y C 0.434 176.298 175.900 -0.060 0.000 1.045 442 Y CA -1.054 56.993 58.100 -0.089 0.000 1.098 442 Y CB 1.111 39.427 38.460 -0.240 0.000 1.296 442 Y HN -0.253 nan 8.280 nan 0.000 0.494 443 Q N 1.735 121.638 119.800 0.172 0.000 2.382 443 Q HA 0.286 4.626 4.340 0.000 0.000 0.229 443 Q C -2.427 173.635 176.000 0.102 0.000 1.006 443 Q CA -1.927 53.940 55.803 0.106 0.000 0.916 443 Q CB 0.157 28.958 28.738 0.104 0.000 1.235 443 Q HN 0.252 nan 8.270 nan 0.000 0.512 444 P HA -0.062 nan 4.420 nan 0.000 0.268 444 P C -0.890 176.451 177.300 0.068 0.000 1.205 444 P CA 0.093 63.217 63.100 0.039 0.000 0.771 444 P CB 0.655 32.368 31.700 0.022 0.000 0.858 445 S N 2.457 118.188 115.700 0.050 0.000 2.505 445 S HA 0.092 4.562 4.470 0.000 0.000 0.276 445 S C -0.063 174.575 174.600 0.063 0.000 1.274 445 S CA -0.559 57.681 58.200 0.066 0.000 1.053 445 S CB -0.201 63.016 63.200 0.028 0.000 0.919 445 S HN 0.307 nan 8.310 nan 0.000 0.490 446 E N 4.331 124.581 120.200 0.084 0.000 2.001 446 E HA 0.194 4.544 4.350 0.000 0.000 0.279 446 E C -1.090 175.602 176.600 0.154 0.000 1.045 446 E CA -0.310 56.146 56.400 0.093 0.000 0.833 446 E CB 0.336 30.071 29.700 0.058 0.000 1.077 446 E HN 0.590 nan 8.360 nan 0.000 0.397 447 F N 5.665 125.612 119.950 -0.004 0.000 2.405 447 F HA 0.266 4.793 4.527 0.000 0.000 0.355 447 F C -2.022 173.810 175.800 0.054 0.000 1.121 447 F CA -3.331 54.678 58.000 0.015 0.000 1.112 447 F CB 1.164 40.170 39.000 0.010 0.000 1.126 447 F HN 0.226 nan 8.300 nan 0.000 0.481 448 P HA -0.001 nan 4.420 nan 0.000 0.226 448 P C 0.855 177.846 177.300 -0.515 0.000 1.783 448 P CA 0.454 63.342 63.100 -0.353 0.000 0.980 448 P CB -0.499 31.055 31.700 -0.244 0.000 1.967 449 H N 2.351 121.071 119.070 -0.583 0.000 2.296 449 H HA -0.215 4.341 4.556 0.000 0.000 0.291 449 H C 2.026 177.242 175.328 -0.186 0.000 1.074 449 H CA 2.139 57.957 56.048 -0.383 0.000 1.176 449 H CB 0.074 29.822 29.762 -0.023 0.000 1.357 449 H HN 0.130 nan 8.280 nan 0.000 0.520 450 R N 0.956 121.433 120.500 -0.037 0.000 2.113 450 R HA -0.163 4.177 4.340 0.000 0.000 0.244 450 R C 2.639 178.875 176.300 -0.106 0.000 1.142 450 R CA 2.077 58.139 56.100 -0.063 0.000 0.953 450 R CB -0.234 30.075 30.300 0.015 0.000 0.860 450 R HN 0.285 nan 8.270 nan 0.000 0.438 451 K N 0.429 120.761 120.400 -0.114 0.000 2.152 451 K HA -0.161 4.159 4.320 0.000 0.000 0.206 451 K C 1.967 178.493 176.600 -0.123 0.000 1.048 451 K CA 1.672 57.895 56.287 -0.107 0.000 0.933 451 K CB -0.082 32.354 32.500 -0.107 0.000 0.721 451 K HN 0.317 nan 8.250 nan 0.000 0.447 452 I N 0.312 120.770 120.570 -0.187 0.000 2.406 452 I HA -0.206 3.964 4.170 0.000 0.000 0.249 452 I C 2.161 178.216 176.117 -0.103 0.000 1.122 452 I CA 0.425 61.635 61.300 -0.150 0.000 1.431 452 I CB 0.032 37.910 38.000 -0.204 0.000 1.087 452 I HN -0.064 nan 8.210 nan 0.000 0.424 453 V N 1.071 120.903 119.914 -0.138 0.000 2.307 453 V HA -0.268 3.852 4.120 0.000 0.000 0.245 453 V C 2.444 178.512 176.094 -0.045 0.000 1.045 453 V CA 1.714 63.959 62.300 -0.091 0.000 1.024 453 V CB -0.672 31.076 31.823 -0.124 0.000 0.651 453 V HN 0.358 nan 8.190 nan 0.000 0.449 454 K N -0.169 120.203 120.400 -0.047 0.000 2.059 454 K HA -0.224 4.096 4.320 0.000 0.000 0.212 454 K C 2.197 178.786 176.600 -0.018 0.000 1.050 454 K CA 2.132 58.404 56.287 -0.025 0.000 0.927 454 K CB -0.611 31.873 32.500 -0.028 0.000 0.714 454 K HN 0.454 nan 8.250 nan 0.000 0.447 455 T N 1.938 116.475 114.554 -0.028 0.000 2.867 455 T HA -0.062 4.288 4.350 0.000 0.000 0.268 455 T C 1.914 176.613 174.700 -0.002 0.000 1.057 455 T CA 0.906 62.995 62.100 -0.018 0.000 1.136 455 T CB -0.094 68.757 68.868 -0.028 0.000 0.874 455 T HN 0.109 nan 8.240 nan 0.000 0.466 456 L N 0.025 121.248 121.223 0.001 0.000 2.056 456 L HA 0.023 4.363 4.340 0.000 0.000 0.207 456 L C 2.327 179.218 176.870 0.034 0.000 1.078 456 L CA 1.053 55.905 54.840 0.021 0.000 0.749 456 L CB -0.507 41.563 42.059 0.019 0.000 0.901 456 L HN 0.234 nan 8.230 nan 0.000 0.433 457 I N -0.033 120.552 120.570 0.025 0.000 2.179 457 I HA -0.278 3.892 4.170 0.000 0.000 0.242 457 I C 2.808 178.941 176.117 0.026 0.000 1.088 457 I CA 1.238 62.558 61.300 0.034 0.000 1.357 457 I CB -0.481 37.535 38.000 0.026 0.000 1.051 457 I HN 0.180 nan 8.210 nan 0.000 0.409 458 A N 0.833 123.661 122.820 0.014 0.000 1.908 458 A HA -0.186 4.135 4.320 0.000 0.000 0.218 458 A C 2.448 180.040 177.584 0.013 0.000 1.181 458 A CA 2.094 54.137 52.037 0.009 0.000 0.627 458 A CB -1.570 17.431 19.000 0.001 0.000 0.818 458 A HN 0.478 nan 8.150 nan 0.000 0.445 459 G N -0.154 108.657 108.800 0.018 0.000 2.418 459 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 459 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 459 G C 1.478 176.395 174.900 0.027 0.000 1.158 459 G CA 1.083 46.196 45.100 0.021 0.000 0.771 459 G HN 0.496 nan 8.290 nan 0.000 0.545 460 I N 1.185 121.780 120.570 0.042 0.000 2.454 460 I HA 0.018 4.188 4.170 0.000 0.000 0.254 460 I C 2.340 178.469 176.117 0.019 0.000 1.156 460 I CA 0.596 61.924 61.300 0.046 0.000 1.433 460 I CB -0.517 37.534 38.000 0.085 0.000 1.082 460 I HN 0.390 nan 8.210 nan 0.000 0.432 461 G N 1.122 109.931 108.800 0.015 0.000 2.651 461 G HA2 -0.356 3.604 3.960 0.000 0.000 0.315 461 G HA3 -0.356 3.604 3.960 0.000 0.000 0.315 461 G C 0.675 175.574 174.900 -0.002 0.000 1.258 461 G CA 0.531 45.633 45.100 0.003 0.000 1.002 461 G HN 0.422 nan 8.290 nan 0.000 0.551 462 E N 1.568 121.760 120.200 -0.013 0.000 2.465 462 E HA 0.082 4.432 4.350 0.000 0.000 0.195 462 E C 0.329 176.909 176.600 -0.033 0.000 1.028 462 E CA -0.156 56.231 56.400 -0.020 0.000 0.899 462 E CB 0.127 29.813 29.700 -0.023 0.000 1.032 462 E HN 0.476 nan 8.360 nan 0.000 0.468 463 D N 1.886 122.264 120.400 -0.036 0.000 2.451 463 D HA -0.074 4.566 4.640 0.000 0.000 0.254 463 D C 0.803 177.061 176.300 -0.071 0.000 1.204 463 D CA 0.254 54.219 54.000 -0.058 0.000 0.896 463 D CB 0.794 41.558 40.800 -0.060 0.000 1.136 463 D HN -0.207 nan 8.370 nan 0.000 0.499 464 K N 3.708 124.060 120.400 -0.080 0.000 2.418 464 K HA -0.045 4.275 4.320 0.000 0.000 0.195 464 K C 1.393 177.960 176.600 -0.055 0.000 1.035 464 K CA -0.017 56.229 56.287 -0.068 0.000 1.003 464 K CB 0.086 32.541 32.500 -0.076 0.000 0.793 464 K HN 0.396 nan 8.250 nan 0.000 0.494 465 L N 0.808 121.970 121.223 -0.102 0.000 2.102 465 L HA 0.072 4.412 4.340 0.000 0.000 0.202 465 L C 2.105 178.886 176.870 -0.148 0.000 1.076 465 L CA 1.475 56.241 54.840 -0.123 0.000 0.761 465 L CB -0.833 41.034 42.059 -0.320 0.000 0.921 465 L HN 0.092 nan 8.230 nan 0.000 0.444 466 A N -0.286 122.371 122.820 -0.271 0.000 1.865 466 A HA -0.201 4.119 4.320 0.000 0.000 0.217 466 A C 2.453 179.764 177.584 -0.456 0.000 1.191 466 A CA 2.171 53.848 52.037 -0.600 0.000 0.623 466 A CB -1.331 17.505 19.000 -0.274 0.000 0.826 466 A HN 0.527 nan 8.150 nan 0.000 0.444 467 A N -1.249 121.483 122.820 -0.146 0.000 1.917 467 A HA -0.158 4.162 4.320 0.000 0.000 0.219 467 A C 2.300 179.872 177.584 -0.021 0.000 1.182 467 A CA 2.615 54.626 52.037 -0.044 0.000 0.633 467 A CB -1.194 17.790 19.000 -0.027 0.000 0.819 467 A HN 0.483 nan 8.150 nan 0.000 0.448 468 T N -1.597 112.953 114.554 -0.007 0.000 2.939 468 T HA 0.092 4.442 4.350 0.000 0.000 0.254 468 T C 1.261 175.919 174.700 -0.069 0.000 1.041 468 T CA 1.077 63.153 62.100 -0.040 0.000 1.142 468 T CB -0.266 68.566 68.868 -0.060 0.000 0.874 468 T HN 0.384 nan 8.240 nan 0.000 0.452 469 F N 0.826 120.727 119.950 -0.082 0.000 2.789 469 F HA 0.189 4.716 4.527 0.000 0.000 0.300 469 F C 1.145 177.030 175.800 0.141 0.000 1.132 469 F CA -0.092 57.915 58.000 0.011 0.000 1.404 469 F CB -0.487 38.511 39.000 -0.003 0.000 1.114 469 F HN 0.286 nan 8.300 nan 0.000 0.584 470 H N 1.536 120.717 119.070 0.185 0.000 2.970 470 H HA 0.145 4.701 4.556 0.000 0.000 0.226 470 H C 1.702 177.057 175.328 0.044 0.000 1.909 470 H CA -0.335 55.778 56.048 0.108 0.000 1.388 470 H CB -0.284 29.531 29.762 0.088 0.000 1.773 470 H HN 0.366 nan 8.280 nan 0.000 0.559 471 I N -2.094 118.569 120.570 0.155 0.000 3.176 471 I HA 0.037 4.207 4.170 0.000 0.000 0.275 471 I C 0.270 176.402 176.117 0.026 0.000 1.298 471 I CA 0.845 62.182 61.300 0.061 0.000 1.445 471 I CB 0.089 38.116 38.000 0.045 0.000 1.075 471 I HN 0.257 nan 8.210 nan 0.000 0.482 472 E N 0.462 120.673 120.200 0.018 0.000 2.336 472 E HA 0.311 4.661 4.350 0.000 0.000 0.267 472 E C 0.043 176.565 176.600 -0.130 0.000 0.906 472 E CA -0.786 55.592 56.400 -0.037 0.000 0.781 472 E CB 2.222 31.922 29.700 0.000 0.000 1.261 472 E HN -0.080 nan 8.360 nan 0.000 0.436 473 K N 0.636 120.861 120.400 -0.291 0.000 2.063 473 K HA -0.120 4.200 4.320 0.000 0.000 0.208 473 K C 1.731 177.961 176.600 -0.616 0.000 1.048 473 K CA 1.635 57.537 56.287 -0.642 0.000 0.928 473 K CB -0.277 31.486 32.500 -1.228 0.000 0.713 473 K HN 0.626 nan 8.250 nan 0.000 0.442 474 G N -0.504 108.109 108.800 -0.312 0.000 2.598 474 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 474 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 474 G C 1.216 176.155 174.900 0.066 0.000 1.131 474 G CA 0.873 46.048 45.100 0.124 0.000 0.785 474 G HN 0.217 nan 8.290 nan 0.000 0.539 475 T N 1.614 116.162 114.554 -0.011 0.000 2.649 475 T HA -0.194 4.156 4.350 0.000 0.000 0.268 475 T C 2.342 176.991 174.700 -0.085 0.000 1.036 475 T CA 1.299 63.382 62.100 -0.029 0.000 1.157 475 T CB -0.215 68.631 68.868 -0.035 0.000 0.861 475 T HN 0.254 nan 8.240 nan 0.000 0.445 476 L N 0.393 121.551 121.223 -0.108 0.000 2.093 476 L HA -0.081 4.259 4.340 0.000 0.000 0.208 476 L C 2.938 179.822 176.870 0.024 0.000 1.085 476 L CA 0.831 55.606 54.840 -0.108 0.000 0.755 476 L CB -0.802 41.215 42.059 -0.069 0.000 0.904 476 L HN 0.387 nan 8.230 nan 0.000 0.435 477 C N -0.469 118.900 119.300 0.116 0.000 2.413 477 C HA -0.199 4.261 4.460 0.000 0.000 0.277 477 C C 2.764 177.920 174.990 0.276 0.000 1.265 477 C CA 0.556 59.724 59.018 0.251 0.000 1.752 477 C CB -1.089 26.815 27.740 0.273 0.000 1.998 477 C HN 0.543 nan 8.230 nan 0.000 0.489 478 Q N 0.646 120.555 119.800 0.183 0.000 2.234 478 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 478 Q C 2.457 178.555 176.000 0.164 0.000 0.980 478 Q CA 1.484 57.397 55.803 0.183 0.000 0.869 478 Q CB -0.464 28.345 28.738 0.119 0.000 0.912 478 Q HN 0.836 nan 8.270 nan 0.000 0.436 479 G N -0.218 108.631 108.800 0.082 0.000 2.517 479 G HA2 -0.297 3.663 3.960 0.000 0.000 0.222 479 G HA3 -0.297 3.663 3.960 0.000 0.000 0.222 479 G C 1.187 176.164 174.900 0.127 0.000 1.109 479 G CA 1.347 46.487 45.100 0.068 0.000 0.746 479 G HN 0.420 nan 8.290 nan 0.000 0.576 480 C N -2.202 117.135 119.300 0.062 0.000 2.854 480 C HA 0.291 4.751 4.460 0.000 0.000 0.524 480 C C 0.932 175.859 174.990 -0.106 0.000 1.332 480 C CA -0.674 58.258 59.018 -0.144 0.000 2.553 480 C CB -0.200 27.366 27.740 -0.291 0.000 3.360 480 C HN 0.450 nan 8.230 nan 0.000 0.541 481 H N 2.436 121.607 119.070 0.169 0.000 2.768 481 H HA 0.120 4.676 4.556 0.000 0.000 0.219 481 H C 0.506 176.005 175.328 0.286 0.000 1.898 481 H CA 0.197 56.373 56.048 0.213 0.000 1.313 481 H CB -0.872 28.993 29.762 0.172 0.000 1.701 481 H HN 0.760 nan 8.280 nan 0.000 0.534 482 H N -0.411 118.804 119.070 0.241 0.000 2.660 482 H HA 0.044 4.600 4.556 0.000 0.000 0.374 482 H C 0.394 175.784 175.328 0.103 0.000 1.291 482 H CA -0.710 55.423 56.048 0.142 0.000 1.437 482 H CB 0.731 30.528 29.762 0.058 0.000 1.509 482 H HN 0.141 nan 8.280 nan 0.000 0.614 483 N N -1.369 117.307 118.700 -0.039 0.000 2.863 483 N HA -0.234 4.506 4.740 0.000 0.000 0.245 483 N C -0.837 174.656 175.510 -0.028 0.000 1.001 483 N CA 1.476 54.437 53.050 -0.149 0.000 0.901 483 N CB -1.449 36.801 38.487 -0.395 0.000 1.124 483 N HN 0.812 nan 8.380 nan 0.000 0.582 484 S N -1.547 114.187 115.700 0.056 0.000 2.570 484 S HA 0.821 5.291 4.470 0.000 0.000 0.286 484 S C -2.961 171.683 174.600 0.073 0.000 1.099 484 S CA -1.296 56.941 58.200 0.062 0.000 0.913 484 S CB 3.336 66.588 63.200 0.087 0.000 1.085 484 S HN -0.140 nan 8.310 nan 0.000 0.480 485 P HA 0.330 nan 4.420 nan 0.000 0.269 485 P C -0.662 176.691 177.300 0.089 0.000 1.215 485 P CA -0.301 62.837 63.100 0.064 0.000 0.780 485 P CB 0.154 31.885 31.700 0.051 0.000 0.898 486 A N 1.753 124.636 122.820 0.104 0.000 2.505 486 A HA 0.380 4.700 4.320 0.000 0.000 0.271 486 A C 0.464 178.165 177.584 0.194 0.000 1.112 486 A CA 0.677 52.802 52.037 0.148 0.000 0.781 486 A CB -0.856 18.219 19.000 0.126 0.000 1.059 486 A HN 0.410 nan 8.150 nan 0.000 0.508 487 S N 1.556 117.366 115.700 0.182 0.000 2.546 487 S HA 0.458 4.928 4.470 0.000 0.000 0.274 487 S C 0.439 174.989 174.600 -0.085 0.000 1.121 487 S CA -0.590 57.658 58.200 0.079 0.000 0.887 487 S CB 1.175 64.380 63.200 0.008 0.000 1.094 487 S HN 0.789 nan 8.310 nan 0.000 0.474 488 L N 3.723 124.712 121.223 -0.390 0.000 2.376 488 L HA 0.217 4.557 4.340 0.000 0.000 0.219 488 L C 1.172 177.856 176.870 -0.310 0.000 1.133 488 L CA 1.664 56.107 54.840 -0.663 0.000 0.816 488 L CB -0.248 41.324 42.059 -0.811 0.000 0.933 488 L HN 0.841 nan 8.230 nan 0.000 0.449 489 T N -1.437 112.999 114.554 -0.197 0.000 3.331 489 T HA 0.478 4.828 4.350 0.000 0.000 0.381 489 T C -2.506 172.126 174.700 -0.112 0.000 1.656 489 T CA -1.664 60.353 62.100 -0.138 0.000 1.453 489 T CB 0.369 69.180 68.868 -0.095 0.000 1.066 489 T HN 0.006 nan 8.240 nan 0.000 0.655 490 P HA 0.386 nan 4.420 nan 0.000 0.278 490 P C -2.279 174.994 177.300 -0.044 0.000 1.238 490 P CA -1.295 61.724 63.100 -0.136 0.000 0.794 490 P CB 0.232 31.684 31.700 -0.413 0.000 0.955 491 P HA 0.193 nan 4.420 nan 0.000 0.272 491 P C -0.204 177.168 177.300 0.119 0.000 1.240 491 P CA -0.240 62.898 63.100 0.062 0.000 0.791 491 P CB 0.799 32.537 31.700 0.063 0.000 0.978 492 K N 0.011 120.470 120.400 0.099 0.000 2.319 492 K HA 0.074 4.394 4.320 0.000 0.000 0.265 492 K C 1.392 178.076 176.600 0.139 0.000 1.000 492 K CA -0.415 55.947 56.287 0.124 0.000 0.943 492 K CB 0.082 32.636 32.500 0.091 0.000 0.950 492 K HN 0.402 nan 8.250 nan 0.000 0.485 493 C N 1.497 120.882 119.300 0.141 0.000 2.413 493 C HA -0.177 4.283 4.460 0.000 0.000 0.277 493 C C 2.490 177.550 174.990 0.118 0.000 1.265 493 C CA 1.247 60.336 59.018 0.117 0.000 1.752 493 C CB -1.115 26.558 27.740 -0.111 0.000 1.998 493 C HN 0.931 nan 8.230 nan 0.000 0.489 494 A N 1.190 124.047 122.820 0.062 0.000 2.178 494 A HA -0.105 4.215 4.320 0.000 0.000 0.218 494 A C 2.233 179.843 177.584 0.043 0.000 1.157 494 A CA 1.768 53.834 52.037 0.049 0.000 0.689 494 A CB -0.643 18.386 19.000 0.048 0.000 0.787 494 A HN 0.742 nan 8.150 nan 0.000 0.465 495 S N -1.916 113.813 115.700 0.047 0.000 2.474 495 S HA -0.117 4.353 4.470 0.000 0.000 0.235 495 S C 1.327 175.918 174.600 -0.015 0.000 0.997 495 S CA 1.319 59.532 58.200 0.021 0.000 0.949 495 S CB -0.745 62.473 63.200 0.031 0.000 0.766 495 S HN 0.578 nan 8.310 nan 0.000 0.517 496 C N -0.031 119.246 119.300 -0.039 0.000 3.757 496 C HA 0.460 4.920 4.460 0.000 0.000 0.358 496 C C 0.285 175.093 174.990 -0.302 0.000 1.484 496 C CA -0.677 58.236 59.018 -0.175 0.000 1.862 496 C CB -0.619 26.975 27.740 -0.244 0.000 2.654 496 C HN 0.561 nan 8.230 nan 0.000 0.699 497 H N 0.337 119.384 119.070 -0.037 0.000 2.495 497 H HA 0.446 5.003 4.556 0.000 0.000 0.348 497 H C 0.754 176.042 175.328 -0.067 0.000 1.113 497 H CA 0.878 56.888 56.048 -0.062 0.000 1.195 497 H CB 1.455 31.148 29.762 -0.116 0.000 1.521 497 H HN 0.325 nan 8.280 nan 0.000 0.509 498 G N 2.777 111.619 108.800 0.070 0.000 2.333 498 G HA2 -0.230 3.730 3.960 0.000 0.000 0.296 498 G HA3 -0.230 3.730 3.960 0.000 0.000 0.296 498 G C 0.202 175.108 174.900 0.010 0.000 1.059 498 G CA 0.783 45.897 45.100 0.024 0.000 1.050 498 G HN 0.627 nan 8.290 nan 0.000 0.508 506 G N 1.625 110.420 108.800 -0.007 0.000 3.818 506 G HA2 0.321 4.281 3.960 0.000 0.000 0.338 506 G HA3 0.321 4.281 3.960 0.000 0.000 0.338 506 G C -0.043 174.860 174.900 0.005 0.000 1.318 506 G CA -0.336 44.765 45.100 0.002 0.000 1.242 506 G HN 0.664 nan 8.290 nan 0.000 0.493 507 D N 0.227 120.630 120.400 0.005 0.000 2.186 507 D HA 0.005 4.645 4.640 0.000 0.000 0.316 507 D C 0.757 177.076 176.300 0.033 0.000 1.071 507 D CA -0.163 53.842 54.000 0.009 0.000 0.869 507 D CB 0.496 41.289 40.800 -0.011 0.000 1.623 507 D HN 0.277 nan 8.370 nan 0.000 0.531 508 R N 2.522 123.040 120.500 0.030 0.000 2.357 508 R HA 0.515 4.855 4.340 0.000 0.000 0.296 508 R C -2.154 174.221 176.300 0.125 0.000 1.052 508 R CA -1.176 54.992 56.100 0.114 0.000 0.988 508 R CB 0.222 30.526 30.300 0.006 0.000 1.025 508 R HN 0.073 nan 8.270 nan 0.000 0.469 509 P HA 0.060 nan 4.420 nan 0.000 0.272 509 P C 0.096 177.463 177.300 0.112 0.000 1.240 509 P CA -0.353 62.800 63.100 0.087 0.000 0.791 509 P CB 0.551 32.275 31.700 0.041 0.000 0.978 510 G N 0.417 109.243 108.800 0.044 0.000 2.744 510 G HA2 0.026 3.986 3.960 0.000 0.000 0.257 510 G HA3 0.026 3.986 3.960 0.000 0.000 0.257 510 G C 0.866 175.738 174.900 -0.046 0.000 1.244 510 G CA -0.433 44.679 45.100 0.021 0.000 0.916 510 G HN 0.531 nan 8.290 nan 0.000 0.564 511 L N -0.179 121.000 121.223 -0.073 0.000 2.017 511 L HA -0.010 4.330 4.340 0.000 0.000 0.208 511 L C 2.685 179.389 176.870 -0.277 0.000 1.073 511 L CA 2.270 56.982 54.840 -0.213 0.000 0.745 511 L CB -0.374 41.602 42.059 -0.139 0.000 0.894 511 L HN 0.634 nan 8.230 nan 0.000 0.432 512 K N -0.172 120.147 120.400 -0.135 0.000 2.057 512 K HA -0.103 4.217 4.320 0.000 0.000 0.206 512 K C 1.901 178.356 176.600 -0.242 0.000 1.050 512 K CA 1.355 57.548 56.287 -0.155 0.000 0.935 512 K CB -0.239 32.162 32.500 -0.166 0.000 0.715 512 K HN 0.410 nan 8.250 nan 0.000 0.439 513 A N 1.051 123.782 122.820 -0.149 0.000 2.019 513 A HA -0.065 4.255 4.320 0.000 0.000 0.219 513 A C 2.304 179.834 177.584 -0.089 0.000 1.164 513 A CA 1.848 53.841 52.037 -0.073 0.000 0.644 513 A CB -0.511 18.474 19.000 -0.025 0.000 0.805 513 A HN 0.481 nan 8.150 nan 0.000 0.449 514 A N -1.245 121.444 122.820 -0.219 0.000 1.854 514 A HA -0.018 4.302 4.320 0.000 0.000 0.214 514 A C 2.079 179.494 177.584 -0.280 0.000 1.192 514 A CA 1.295 53.121 52.037 -0.350 0.000 0.611 514 A CB -0.843 17.702 19.000 -0.758 0.000 0.832 514 A HN 0.595 nan 8.150 nan 0.000 0.442 515 Y N -0.661 119.501 120.300 -0.231 0.000 2.128 515 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 515 Y C 2.606 178.451 175.900 -0.092 0.000 1.154 515 Y CA 1.848 59.824 58.100 -0.206 0.000 1.149 515 Y CB -0.417 37.930 38.460 -0.189 0.000 0.976 515 Y HN 0.480 nan 8.280 nan 0.000 0.505 516 H N -0.954 118.127 119.070 0.019 0.000 2.357 516 H HA -0.211 4.345 4.556 0.000 0.000 0.301 516 H C 2.312 177.596 175.328 -0.074 0.000 1.082 516 H CA 1.066 57.099 56.048 -0.025 0.000 1.342 516 H CB 0.045 29.807 29.762 -0.001 0.000 1.389 516 H HN 0.396 nan 8.280 nan 0.000 0.511 517 Q N 0.817 120.650 119.800 0.055 0.000 2.050 517 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 517 Q C 2.428 178.364 176.000 -0.106 0.000 0.980 517 Q CA 1.582 57.379 55.803 -0.011 0.000 0.840 517 Q CB 0.110 28.854 28.738 0.011 0.000 0.898 517 Q HN 0.481 nan 8.270 nan 0.000 0.424 518 Q N -0.515 119.161 119.800 -0.207 0.000 2.016 518 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 518 Q C 2.234 178.012 176.000 -0.370 0.000 0.978 518 Q CA 1.855 57.400 55.803 -0.429 0.000 0.833 518 Q CB -0.096 28.269 28.738 -0.621 0.000 0.895 518 Q HN 0.546 nan 8.270 nan 0.000 0.427 519 C N 0.561 119.687 119.300 -0.290 0.000 2.418 519 C HA -0.150 4.310 4.460 0.000 0.000 0.280 519 C C 2.745 177.437 174.990 -0.496 0.000 1.223 519 C CA 0.952 59.740 59.018 -0.384 0.000 1.736 519 C CB -1.108 26.484 27.740 -0.246 0.000 2.056 519 C HN 0.614 nan 8.230 nan 0.000 0.459 520 M N 1.116 120.556 119.600 -0.265 0.000 2.159 520 M HA -0.041 4.439 4.480 0.000 0.000 0.263 520 M C 2.427 178.657 176.300 -0.118 0.000 1.063 520 M CA 1.980 57.183 55.300 -0.161 0.000 1.110 520 M CB -0.985 31.552 32.600 -0.104 0.000 1.374 520 M HN 0.662 nan 8.290 nan 0.000 0.411 521 G N -0.188 108.535 108.800 -0.128 0.000 2.433 521 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 521 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 521 G C 1.712 176.571 174.900 -0.070 0.000 1.186 521 G CA 1.033 46.089 45.100 -0.073 0.000 0.779 521 G HN 0.545 nan 8.290 nan 0.000 0.543 522 C N 0.380 119.589 119.300 -0.151 0.000 2.429 522 C HA -0.029 4.431 4.460 0.000 0.000 0.277 522 C C 2.595 177.598 174.990 0.021 0.000 1.262 522 C CA 1.447 60.410 59.018 -0.093 0.000 1.733 522 C CB -1.404 26.242 27.740 -0.157 0.000 2.010 522 C HN 0.642 nan 8.230 nan 0.000 0.483 523 H N -0.390 118.663 119.070 -0.028 0.000 2.421 523 H HA -0.129 4.427 4.556 0.000 0.000 0.298 523 H C 1.768 177.087 175.328 -0.016 0.000 1.087 523 H CA 1.544 57.579 56.048 -0.021 0.000 1.330 523 H CB -0.013 29.731 29.762 -0.030 0.000 1.388 523 H HN 0.510 nan 8.280 nan 0.000 0.526 524 D N 0.298 120.757 120.400 0.098 0.000 2.123 524 D HA -0.063 4.577 4.640 0.000 0.000 0.200 524 D C 2.114 178.443 176.300 0.047 0.000 0.976 524 D CA 0.853 54.887 54.000 0.056 0.000 0.831 524 D CB -0.015 40.804 40.800 0.031 0.000 0.974 524 D HN 0.278 nan 8.370 nan 0.000 0.469 525 R N -0.454 120.075 120.500 0.048 0.000 2.153 525 R HA 0.154 4.494 4.340 0.000 0.000 0.218 525 R C 2.090 178.420 176.300 0.050 0.000 1.072 525 R CA 0.593 56.722 56.100 0.048 0.000 0.990 525 R CB 0.085 30.419 30.300 0.056 0.000 0.889 525 R HN 0.197 nan 8.270 nan 0.000 0.452 526 M N -0.081 119.554 119.600 0.058 0.000 2.509 526 M HA 0.081 4.561 4.480 0.000 0.000 0.250 526 M C -0.074 176.248 176.300 0.036 0.000 1.132 526 M CA 0.622 55.953 55.300 0.053 0.000 1.080 526 M CB 0.392 33.033 32.600 0.068 0.000 1.408 526 M HN -0.082 nan 8.290 nan 0.000 0.484 527 K N 1.374 121.795 120.400 0.035 0.000 3.200 527 K HA -0.104 4.216 4.320 0.000 0.000 0.272 527 K C -1.058 175.541 176.600 -0.002 0.000 1.150 527 K CA 0.085 56.382 56.287 0.016 0.000 0.801 527 K CB -1.380 31.126 32.500 0.011 0.000 1.269 527 K HN 0.187 nan 8.250 nan 0.000 0.500 528 I N 1.530 122.097 120.570 -0.005 0.000 2.304 528 I HA 0.054 4.224 4.170 0.000 0.000 0.291 528 I C 1.406 177.466 176.117 -0.095 0.000 1.018 528 I CA 0.100 61.358 61.300 -0.070 0.000 1.260 528 I CB 1.163 39.085 38.000 -0.130 0.000 1.390 528 I HN 0.202 nan 8.210 nan 0.000 0.475 529 E N 4.271 124.418 120.200 -0.089 0.000 2.442 529 E HA -0.036 4.314 4.350 0.000 0.000 0.195 529 E C 1.275 177.803 176.600 -0.120 0.000 1.030 529 E CA -0.089 56.261 56.400 -0.083 0.000 0.869 529 E CB 0.407 30.074 29.700 -0.055 0.000 0.857 529 E HN 0.403 nan 8.360 nan 0.000 0.505 530 K N 0.999 121.297 120.400 -0.170 0.000 1.984 530 K HA -0.163 4.157 4.320 0.000 0.000 0.234 530 K C -1.352 175.156 176.600 -0.154 0.000 0.986 530 K CA 1.310 57.491 56.287 -0.176 0.000 1.041 530 K CB -1.963 30.391 32.500 -0.243 0.000 0.708 530 K HN 0.226 nan 8.250 nan 0.000 0.493 531 P HA 0.315 nan 4.420 nan 0.000 0.297 531 P C -1.315 175.927 177.300 -0.097 0.000 1.331 531 P CA -0.351 62.676 63.100 -0.122 0.000 0.803 531 P CB 1.564 33.208 31.700 -0.094 0.000 0.929 532 A N 3.386 126.163 122.820 -0.071 0.000 2.445 532 A HA 0.096 4.416 4.320 0.000 0.000 0.242 532 A C 1.345 178.901 177.584 -0.046 0.000 1.075 532 A CA -0.260 51.747 52.037 -0.050 0.000 0.777 532 A CB -0.114 18.860 19.000 -0.044 0.000 1.013 532 A HN 0.521 nan 8.150 nan 0.000 0.493 533 N N 0.907 119.587 118.700 -0.032 0.000 2.272 533 N HA -0.139 4.601 4.740 0.000 0.000 0.185 533 N C 1.680 177.138 175.510 -0.087 0.000 1.014 533 N CA 1.977 54.991 53.050 -0.059 0.000 0.870 533 N CB -0.434 38.025 38.487 -0.046 0.000 0.975 533 N HN 0.855 nan 8.380 nan 0.000 0.433 534 T N -2.489 112.029 114.554 -0.059 0.000 3.088 534 T HA 0.267 4.617 4.350 0.000 0.000 0.259 534 T C 0.901 175.568 174.700 -0.054 0.000 1.122 534 T CA 0.117 62.187 62.100 -0.049 0.000 1.095 534 T CB 0.023 68.875 68.868 -0.027 0.000 0.930 534 T HN 0.151 nan 8.240 nan 0.000 0.508 535 A N 0.738 123.514 122.820 -0.072 0.000 2.910 535 A HA 0.527 4.847 4.320 0.000 0.000 0.316 535 A C 1.593 179.102 177.584 -0.125 0.000 1.493 535 A CA -0.769 51.225 52.037 -0.072 0.000 1.150 535 A CB -1.156 17.806 19.000 -0.064 0.000 1.159 535 A HN 0.572 nan 8.150 nan 0.000 0.526 536 C N 0.525 119.758 119.300 -0.111 0.000 2.413 536 C HA -0.143 4.317 4.460 0.000 0.000 0.277 536 C C 2.467 177.296 174.990 -0.268 0.000 1.228 536 C CA 1.183 60.080 59.018 -0.203 0.000 1.731 536 C CB -1.241 26.463 27.740 -0.061 0.000 2.042 536 C HN 0.638 nan 8.230 nan 0.000 0.468 537 V N 1.476 121.364 119.914 -0.043 0.000 2.568 537 V HA -0.215 3.905 4.120 0.000 0.000 0.253 537 V C 1.766 177.822 176.094 -0.063 0.000 1.072 537 V CA 2.275 64.594 62.300 0.031 0.000 1.084 537 V CB -0.800 31.075 31.823 0.087 0.000 0.676 537 V HN 0.484 nan 8.190 nan 0.000 0.469 538 D N -1.784 118.547 120.400 -0.115 0.000 2.371 538 D HA -0.060 4.580 4.640 0.000 0.000 0.221 538 D C 1.724 177.939 176.300 -0.142 0.000 0.986 538 D CA 0.831 54.769 54.000 -0.104 0.000 0.899 538 D CB -0.020 40.727 40.800 -0.088 0.000 0.902 538 D HN 0.460 nan 8.370 nan 0.000 0.530 539 C N -0.860 118.264 119.300 -0.292 0.000 3.123 539 C HA 0.223 4.683 4.460 0.000 0.000 0.399 539 C C -0.348 174.480 174.990 -0.269 0.000 1.320 539 C CA -0.114 58.722 59.018 -0.303 0.000 1.949 539 C CB -0.480 27.006 27.740 -0.423 0.000 2.692 539 C HN 0.374 nan 8.230 nan 0.000 0.623 540 H N -0.158 118.877 119.070 -0.057 0.000 3.083 540 H HA 0.502 5.058 4.556 0.000 0.000 0.339 540 H C -0.673 174.700 175.328 0.075 0.000 1.020 540 H CA -0.816 55.227 56.048 -0.008 0.000 1.360 540 H CB 0.248 29.990 29.762 -0.033 0.000 1.811 540 H HN 0.264 nan 8.280 nan 0.000 0.493 541 K N 0.000 120.547 120.400 0.245 0.000 2.780 541 K HA 0.000 4.320 4.320 0.000 0.000 0.191 541 K CA 0.000 56.411 56.287 0.206 0.000 0.838 541 K CB 0.000 32.564 32.500 0.107 0.000 1.064 541 K HN 0.000 nan 8.250 nan 0.000 0.543