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_A 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 DCHKER 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 0.000 177.305 177.300 0.009 0.000 1.155 38 P CA 0.000 63.106 63.100 0.010 0.000 0.800 38 P CB 0.000 31.706 31.700 0.009 0.000 0.726 39 G N -0.088 108.718 108.800 0.009 0.000 2.582 39 G HA2 0.373 4.333 3.960 0.000 0.000 0.232 39 G HA3 0.373 4.333 3.960 0.000 0.000 0.232 39 G C -0.195 174.712 174.900 0.011 0.000 1.458 39 G CA -0.440 44.664 45.100 0.007 0.000 1.062 39 G HN 0.251 nan 8.290 nan 0.000 0.566 40 E N 0.406 120.612 120.200 0.010 0.000 2.418 40 E HA 0.068 4.418 4.350 0.000 0.000 0.261 40 E C -0.165 176.448 176.600 0.023 0.000 1.070 40 E CA 0.281 56.689 56.400 0.014 0.000 0.931 40 E CB 0.806 30.513 29.700 0.011 0.000 0.954 40 E HN 0.208 nan 8.360 nan 0.000 0.439 41 K N 3.010 123.426 120.400 0.028 0.000 2.349 41 K HA 0.152 4.472 4.320 0.000 0.000 0.288 41 K C 0.189 176.818 176.600 0.049 0.000 1.058 41 K CA -0.118 56.193 56.287 0.041 0.000 0.953 41 K CB 0.666 33.191 32.500 0.042 0.000 0.997 41 K HN 0.160 nan 8.250 nan 0.000 0.477 42 R N 1.064 121.602 120.500 0.064 0.000 2.787 42 R HA 0.408 4.748 4.340 0.000 0.000 0.271 42 R C 0.098 176.473 176.300 0.125 0.000 0.993 42 R CA -0.626 55.522 56.100 0.080 0.000 0.993 42 R CB 1.638 31.981 30.300 0.071 0.000 1.155 42 R HN 0.673 nan 8.270 nan 0.000 0.486 43 A N 0.479 123.388 122.820 0.150 0.000 2.469 43 A HA 0.023 4.343 4.320 0.000 0.000 0.245 43 A C 0.473 178.215 177.584 0.264 0.000 1.221 43 A CA 0.025 52.202 52.037 0.232 0.000 0.946 43 A CB 0.131 19.247 19.000 0.194 0.000 1.049 43 A HN 0.698 nan 8.150 nan 0.000 0.529 44 D N -0.001 120.512 120.400 0.190 0.000 2.402 44 D HA 0.149 4.789 4.640 0.000 0.000 0.216 44 D C 0.079 176.482 176.300 0.172 0.000 1.128 44 D CA -0.226 53.890 54.000 0.193 0.000 0.833 44 D CB -0.450 40.460 40.800 0.184 0.000 0.971 44 D HN 0.358 nan 8.370 nan 0.000 0.503 45 L N 0.829 122.130 121.223 0.130 0.000 2.410 45 L HA 0.320 4.660 4.340 0.000 0.000 0.273 45 L C 0.296 177.219 176.870 0.089 0.000 1.152 45 L CA -0.009 54.890 54.840 0.098 0.000 0.855 45 L CB 0.702 42.795 42.059 0.058 0.000 1.129 45 L HN -0.124 nan 8.230 nan 0.000 0.463 46 I N 2.838 123.490 120.570 0.137 0.000 2.466 46 I HA 0.238 4.409 4.170 0.000 0.000 0.289 46 I C -0.111 176.045 176.117 0.066 0.000 1.026 46 I CA -0.396 60.969 61.300 0.108 0.000 1.078 46 I CB 2.190 40.309 38.000 0.198 0.000 1.249 46 I HN 0.612 nan 8.210 nan 0.000 0.429 47 E N 6.714 126.917 120.200 0.005 0.000 2.044 47 E HA 0.372 4.722 4.350 0.000 0.000 0.282 47 E C -0.732 175.836 176.600 -0.052 0.000 1.031 47 E CA -0.577 55.811 56.400 -0.020 0.000 0.824 47 E CB 0.847 30.530 29.700 -0.029 0.000 1.076 47 E HN 0.451 nan 8.360 nan 0.000 0.395 48 I N 3.582 124.089 120.570 -0.105 0.000 2.363 48 I HA 0.185 4.355 4.170 0.000 0.000 0.292 48 I C 1.063 177.073 176.117 -0.178 0.000 1.075 48 I CA 0.337 61.521 61.300 -0.194 0.000 1.333 48 I CB 0.924 38.683 38.000 -0.402 0.000 1.415 48 I HN 0.645 nan 8.210 nan 0.000 0.502 49 G N 4.023 112.762 108.800 -0.102 0.000 4.908 49 G HA2 0.309 4.269 3.960 0.000 0.000 0.267 49 G HA3 0.309 4.269 3.960 0.000 0.000 0.267 49 G C 0.984 175.886 174.900 0.002 0.000 0.958 49 G CA 0.416 45.484 45.100 -0.053 0.000 0.743 49 G HN 0.699 nan 8.290 nan 0.000 0.410 50 A N 0.577 123.417 122.820 0.033 0.000 2.032 50 A HA -0.039 4.281 4.320 0.000 0.000 0.221 50 A C 2.181 179.878 177.584 0.188 0.000 1.165 50 A CA 1.464 53.577 52.037 0.126 0.000 0.645 50 A CB -0.316 18.816 19.000 0.221 0.000 0.807 50 A HN 0.440 nan 8.150 nan 0.000 0.453 51 M N -1.315 118.388 119.600 0.172 0.000 2.476 51 M HA -0.084 4.396 4.480 0.000 0.000 0.262 51 M C 1.876 178.312 176.300 0.226 0.000 1.079 51 M CA 1.173 56.624 55.300 0.252 0.000 1.104 51 M CB -0.207 32.473 32.600 0.134 0.000 1.409 51 M HN 0.584 nan 8.290 nan 0.000 0.467 52 E N 1.242 121.508 120.200 0.109 0.000 2.265 52 E HA -0.184 4.166 4.350 0.000 0.000 0.196 52 E C 1.873 178.484 176.600 0.018 0.000 0.996 52 E CA 0.828 57.263 56.400 0.058 0.000 0.832 52 E CB 0.184 29.897 29.700 0.022 0.000 0.756 52 E HN 0.522 nan 8.360 nan 0.000 0.491 53 R N -0.674 119.804 120.500 -0.037 0.000 2.235 53 R HA -0.065 4.275 4.340 0.000 0.000 0.213 53 R C 1.277 177.382 176.300 -0.325 0.000 1.059 53 R CA 0.795 56.767 56.100 -0.213 0.000 0.997 53 R CB -0.322 29.778 30.300 -0.332 0.000 0.884 53 R HN 0.172 nan 8.270 nan 0.000 0.462 54 F N 1.184 121.137 119.950 0.007 0.000 2.789 54 F HA 0.303 4.830 4.527 0.000 0.000 0.300 54 F C 1.357 177.158 175.800 0.002 0.000 1.132 54 F CA 0.679 58.682 58.000 0.005 0.000 1.404 54 F CB 0.693 39.697 39.000 0.008 0.000 1.114 54 F HN 0.297 nan 8.300 nan 0.000 0.584 55 G N -0.206 108.667 108.800 0.122 0.000 2.369 55 G HA2 -0.002 3.958 3.960 0.000 0.000 0.295 55 G HA3 -0.002 3.958 3.960 0.000 0.000 0.295 55 G C -1.449 173.485 174.900 0.056 0.000 1.298 55 G CA -1.231 43.913 45.100 0.073 0.000 0.940 55 G HN -0.135 nan 8.290 nan 0.000 0.536 56 K N 0.382 120.803 120.400 0.036 0.000 2.412 56 K HA 0.281 4.601 4.320 0.000 0.000 0.281 56 K C 0.356 176.970 176.600 0.025 0.000 1.027 56 K CA -0.160 56.141 56.287 0.024 0.000 0.989 56 K CB 0.049 32.558 32.500 0.015 0.000 0.935 56 K HN 0.381 nan 8.250 nan 0.000 0.475 57 L N 4.548 125.783 121.223 0.021 0.000 2.367 57 L HA 0.018 4.358 4.340 0.000 0.000 0.275 57 L C 1.319 178.190 176.870 0.000 0.000 1.129 57 L CA -0.399 54.450 54.840 0.015 0.000 0.839 57 L CB 0.666 42.736 42.059 0.019 0.000 1.133 57 L HN 0.675 nan 8.230 nan 0.000 0.453 58 D N 2.429 122.820 120.400 -0.015 0.000 2.183 58 D HA 0.081 4.721 4.640 0.000 0.000 0.203 58 D C 0.438 176.712 176.300 -0.043 0.000 0.969 58 D CA 1.244 55.227 54.000 -0.029 0.000 0.842 58 D CB 0.409 41.184 40.800 -0.041 0.000 0.957 58 D HN 0.300 nan 8.370 nan 0.000 0.484 59 L N 0.192 121.380 121.223 -0.059 0.000 2.323 59 L HA 0.369 4.709 4.340 0.000 0.000 0.265 59 L C -2.277 174.615 176.870 0.035 0.000 1.012 59 L CA -2.082 52.717 54.840 -0.068 0.000 0.820 59 L CB 2.156 44.032 42.059 -0.305 0.000 1.334 59 L HN -0.310 nan 8.230 nan 0.000 0.427 60 P HA 0.046 nan 4.420 nan 0.000 0.269 60 P C -1.016 176.360 177.300 0.127 0.000 1.217 60 P CA -0.148 63.006 63.100 0.090 0.000 0.783 60 P CB 0.370 32.122 31.700 0.087 0.000 0.898 61 K N 0.270 120.701 120.400 0.051 0.000 2.319 61 K HA 0.212 4.532 4.320 0.000 0.000 0.265 61 K C -0.503 176.076 176.600 -0.035 0.000 1.000 61 K CA -0.395 55.894 56.287 0.003 0.000 0.943 61 K CB 0.269 32.757 32.500 -0.021 0.000 0.950 61 K HN 0.133 nan 8.250 nan 0.000 0.485 62 V N 2.694 122.533 119.914 -0.125 0.000 2.348 62 V HA 0.188 4.308 4.120 0.000 0.000 0.270 62 V C 0.084 176.130 176.094 -0.079 0.000 1.037 62 V CA -0.794 61.403 62.300 -0.172 0.000 0.872 62 V CB 0.848 32.472 31.823 -0.332 0.000 1.002 62 V HN 0.852 nan 8.190 nan 0.000 0.464 63 A N 5.961 128.767 122.820 -0.024 0.000 2.492 63 A HA 0.545 4.865 4.320 0.000 0.000 0.254 63 A C -0.771 176.875 177.584 0.103 0.000 1.091 63 A CA 0.135 52.191 52.037 0.031 0.000 0.768 63 A CB -0.209 18.803 19.000 0.021 0.000 1.028 63 A HN 0.760 nan 8.150 nan 0.000 0.498 64 F N 2.667 122.586 119.950 -0.052 0.000 2.529 64 F HA 0.574 5.101 4.527 0.000 0.000 0.320 64 F C 0.153 175.975 175.800 0.038 0.000 1.118 64 F CA -0.774 57.196 58.000 -0.049 0.000 0.915 64 F CB 1.719 40.628 39.000 -0.152 0.000 1.161 64 F HN 0.581 nan 8.300 nan 0.000 0.445 65 R N 5.406 125.700 120.500 -0.343 0.000 2.204 65 R HA 0.156 4.496 4.340 0.000 0.000 0.341 65 R C 1.034 177.157 176.300 -0.295 0.000 1.035 65 R CA -0.478 55.516 56.100 -0.177 0.000 0.887 65 R CB 0.449 30.692 30.300 -0.095 0.000 1.114 65 R HN 0.755 nan 8.270 nan 0.000 0.473 66 H N 2.519 121.543 119.070 -0.076 0.000 2.357 66 H HA -0.115 4.441 4.556 0.000 0.000 0.301 66 H C 0.502 175.891 175.328 0.102 0.000 1.082 66 H CA 1.752 57.861 56.048 0.101 0.000 1.342 66 H CB 0.640 30.572 29.762 0.283 0.000 1.389 66 H HN 0.562 nan 8.280 nan 0.000 0.511 67 D N 0.185 120.716 120.400 0.218 0.000 2.149 67 D HA -0.144 4.496 4.640 0.000 0.000 0.201 67 D C 2.241 178.575 176.300 0.056 0.000 0.972 67 D CA 0.647 54.746 54.000 0.164 0.000 0.835 67 D CB -0.251 40.630 40.800 0.135 0.000 0.966 67 D HN 0.527 nan 8.370 nan 0.000 0.476 68 Q N -0.116 119.674 119.800 -0.016 0.000 2.170 68 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 68 Q C 1.471 177.352 176.000 -0.198 0.000 0.976 68 Q CA 1.336 57.074 55.803 -0.108 0.000 0.858 68 Q CB 0.029 28.675 28.738 -0.153 0.000 0.907 68 Q HN 0.402 nan 8.270 nan 0.000 0.433 69 H N -0.485 118.462 119.070 -0.205 0.000 2.372 69 H HA -0.034 4.522 4.556 0.000 0.000 0.301 69 H C 2.328 177.625 175.328 -0.051 0.000 1.065 69 H CA 2.159 58.110 56.048 -0.161 0.000 1.364 69 H CB -0.014 29.577 29.762 -0.285 0.000 1.406 69 H HN 0.472 nan 8.280 nan 0.000 0.521 70 T N -2.021 112.583 114.554 0.082 0.000 2.746 70 T HA -0.236 4.114 4.350 0.000 0.000 0.267 70 T C 2.257 177.005 174.700 0.079 0.000 1.039 70 T CA 1.780 63.948 62.100 0.114 0.000 1.142 70 T CB -0.850 68.132 68.868 0.189 0.000 0.866 70 T HN 0.520 nan 8.240 nan 0.000 0.444 71 T N 0.900 115.483 114.554 0.047 0.000 2.857 71 T HA 0.193 4.543 4.350 0.000 0.000 0.266 71 T C 2.332 177.036 174.700 0.006 0.000 1.048 71 T CA 1.186 63.302 62.100 0.027 0.000 1.139 71 T CB -0.817 68.061 68.868 0.017 0.000 0.874 71 T HN 0.486 nan 8.240 nan 0.000 0.455 72 A N 0.942 123.746 122.820 -0.027 0.000 1.883 72 A HA 0.016 4.336 4.320 0.000 0.000 0.217 72 A C 2.655 180.246 177.584 0.012 0.000 1.186 72 A CA 2.006 54.023 52.037 -0.034 0.000 0.624 72 A CB -1.183 17.758 19.000 -0.098 0.000 0.822 72 A HN 0.460 nan 8.150 nan 0.000 0.444 73 V N -0.648 119.293 119.914 0.045 0.000 2.379 73 V HA -0.185 3.935 4.120 0.000 0.000 0.245 73 V C 2.717 178.846 176.094 0.058 0.000 1.044 73 V CA 2.317 64.659 62.300 0.070 0.000 1.036 73 V CB -1.107 30.781 31.823 0.109 0.000 0.664 73 V HN 0.612 nan 8.190 nan 0.000 0.453 74 T N 0.587 115.176 114.554 0.058 0.000 2.653 74 T HA -0.202 4.148 4.350 0.000 0.000 0.268 74 T C 1.737 176.458 174.700 0.035 0.000 1.035 74 T CA 1.832 63.962 62.100 0.050 0.000 1.154 74 T CB -0.602 68.297 68.868 0.051 0.000 0.862 74 T HN 0.621 nan 8.240 nan 0.000 0.441 75 G N -0.047 108.769 108.800 0.026 0.000 2.744 75 G HA2 0.009 3.969 3.960 0.000 0.000 0.211 75 G HA3 0.009 3.969 3.960 0.000 0.000 0.211 75 G C 1.308 176.219 174.900 0.018 0.000 1.143 75 G CA -0.065 45.045 45.100 0.017 0.000 0.788 75 G HN 0.418 nan 8.290 nan 0.000 0.534 76 M N 0.201 119.816 119.600 0.025 0.000 2.618 76 M HA 0.219 4.699 4.480 0.000 0.000 0.240 76 M C 1.873 178.190 176.300 0.027 0.000 1.123 76 M CA 0.833 56.149 55.300 0.027 0.000 1.060 76 M CB 0.349 32.972 32.600 0.037 0.000 1.535 76 M HN 0.343 nan 8.290 nan 0.000 0.507 77 G N 0.907 109.724 108.800 0.028 0.000 2.176 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 77 G C 0.338 175.257 174.900 0.032 0.000 0.979 77 G CA 0.272 45.388 45.100 0.027 0.000 0.641 77 G HN 0.411 nan 8.290 nan 0.000 0.530 78 K N 0.450 120.874 120.400 0.040 0.000 2.646 78 K HA 0.600 4.920 4.320 0.000 0.000 0.270 78 K C 0.198 176.833 176.600 0.058 0.000 1.026 78 K CA 0.182 56.497 56.287 0.046 0.000 1.043 78 K CB 0.633 33.162 32.500 0.049 0.000 1.383 78 K HN 0.402 nan 8.250 nan 0.000 0.513 79 D N -2.495 117.946 120.400 0.068 0.000 2.921 79 D HA 0.083 4.723 4.640 0.000 0.000 0.329 79 D C 0.951 177.319 176.300 0.113 0.000 1.293 79 D CA -0.606 53.445 54.000 0.086 0.000 0.964 79 D CB -0.319 40.524 40.800 0.072 0.000 1.435 79 D HN 0.449 nan 8.370 nan 0.000 0.548 80 C N 0.397 119.783 119.300 0.144 0.000 2.382 80 C HA -0.063 4.397 4.460 0.000 0.000 0.274 80 C C 2.750 177.850 174.990 0.183 0.000 1.180 80 C CA 1.929 61.075 59.018 0.213 0.000 1.799 80 C CB -1.791 26.060 27.740 0.184 0.000 2.094 80 C HN 0.727 nan 8.230 nan 0.000 0.468 81 A N 0.166 123.049 122.820 0.107 0.000 2.172 81 A HA 0.247 4.567 4.320 0.000 0.000 0.216 81 A C 2.244 179.838 177.584 0.016 0.000 1.154 81 A CA 1.551 53.624 52.037 0.061 0.000 0.701 81 A CB -0.550 18.473 19.000 0.038 0.000 0.789 81 A HN 0.675 nan 8.150 nan 0.000 0.465 82 A N -1.981 120.857 122.820 0.030 0.000 2.121 82 A HA -0.016 4.304 4.320 0.000 0.000 0.218 82 A C 1.704 179.250 177.584 -0.063 0.000 1.154 82 A CA 1.654 53.694 52.037 0.005 0.000 0.679 82 A CB -0.559 18.472 19.000 0.052 0.000 0.795 82 A HN 0.641 nan 8.150 nan 0.000 0.458 83 C N -2.509 116.727 119.300 -0.106 0.000 4.111 83 C HA 0.317 4.777 4.460 0.000 0.000 0.443 83 C C 0.124 174.791 174.990 -0.538 0.000 1.586 83 C CA -0.632 58.183 59.018 -0.337 0.000 2.085 83 C CB -0.426 27.244 27.740 -0.116 0.000 3.126 83 C HN 0.552 nan 8.230 nan 0.000 0.684 84 H N 1.527 120.549 119.070 -0.080 0.000 2.589 84 H HA 0.398 4.954 4.556 0.000 0.000 0.335 84 H C -0.530 174.757 175.328 -0.069 0.000 1.019 84 H CA 0.010 56.023 56.048 -0.058 0.000 1.213 84 H CB 1.310 31.087 29.762 0.025 0.000 1.472 84 H HN 0.272 nan 8.280 nan 0.000 0.508 85 K N 1.090 121.499 120.400 0.014 0.000 2.117 85 K HA 0.446 4.766 4.320 0.000 0.000 0.240 85 K C -0.132 176.480 176.600 0.020 0.000 1.031 85 K CA -0.383 55.897 56.287 -0.013 0.000 0.909 85 K CB 0.857 33.325 32.500 -0.054 0.000 1.097 85 K HN 0.465 nan 8.250 nan 0.000 0.492 86 S N 0.330 116.033 115.700 0.005 0.000 2.599 86 S HA 0.473 4.943 4.470 0.000 0.000 0.287 86 S C -1.410 173.190 174.600 -0.001 0.000 1.105 86 S CA -0.877 57.327 58.200 0.007 0.000 0.899 86 S CB 1.866 65.072 63.200 0.010 0.000 1.100 86 S HN 0.436 nan 8.310 nan 0.000 0.482 87 K N 1.110 121.511 120.400 0.001 0.000 2.541 87 K HA 0.409 4.729 4.320 0.000 0.000 0.250 87 K C -1.239 175.361 176.600 0.000 0.000 0.950 87 K CA -0.337 55.949 56.287 -0.001 0.000 0.805 87 K CB 0.583 33.082 32.500 -0.001 0.000 1.166 87 K HN 0.524 nan 8.250 nan 0.000 0.430 88 D N 3.543 123.943 120.400 -0.000 0.000 2.983 88 D HA -0.225 4.415 4.640 0.000 0.000 0.225 88 D C 0.710 177.011 176.300 0.001 0.000 1.174 88 D CA 2.041 56.041 54.000 0.001 0.000 0.831 88 D CB -1.051 39.750 40.800 0.001 0.000 1.104 88 D HN 1.050 nan 8.370 nan 0.000 0.421 89 G N -0.664 108.137 108.800 0.002 0.000 2.345 89 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 89 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 89 G C 0.411 175.312 174.900 0.001 0.000 1.058 89 G CA 0.353 45.454 45.100 0.002 0.000 0.632 89 G HN 0.410 nan 8.290 nan 0.000 0.508 90 K N 1.340 121.740 120.400 -0.000 0.000 2.416 90 K HA 0.543 4.863 4.320 0.000 0.000 0.283 90 K C 0.645 177.244 176.600 -0.001 0.000 1.037 90 K CA 0.015 56.301 56.287 -0.003 0.000 0.995 90 K CB 0.590 33.088 32.500 -0.003 0.000 0.938 90 K HN 0.386 nan 8.250 nan 0.000 0.475 91 M N 2.921 122.516 119.600 -0.007 0.000 2.216 91 M HA 0.114 4.594 4.480 0.000 0.000 0.356 91 M C -0.248 176.045 176.300 -0.012 0.000 1.205 91 M CA -0.036 55.260 55.300 -0.007 0.000 1.122 91 M CB 1.136 33.722 32.600 -0.023 0.000 1.571 91 M HN 0.612 nan 8.290 nan 0.000 0.464 92 S N 3.859 119.571 115.700 0.020 0.000 2.565 92 S HA 0.300 4.770 4.470 0.000 0.000 0.274 92 S C 0.675 175.310 174.600 0.059 0.000 1.309 92 S CA -0.651 57.575 58.200 0.042 0.000 1.043 92 S CB 0.549 63.782 63.200 0.057 0.000 0.939 92 S HN 0.850 nan 8.310 nan 0.000 0.504 93 L N 3.307 124.562 121.223 0.053 0.000 2.591 93 L HA 0.199 4.539 4.340 0.000 0.000 0.228 93 L C 0.916 177.939 176.870 0.255 0.000 1.133 93 L CA 0.251 55.128 54.840 0.061 0.000 0.880 93 L CB -0.309 41.779 42.059 0.048 0.000 1.033 93 L HN 0.548 nan 8.230 nan 0.000 0.450 94 K N 0.412 120.945 120.400 0.223 0.000 2.126 94 K HA 0.184 4.504 4.320 0.000 0.000 0.257 94 K C -0.660 176.043 176.600 0.171 0.000 1.007 94 K CA -0.738 55.662 56.287 0.187 0.000 0.928 94 K CB 1.048 33.604 32.500 0.094 0.000 1.013 94 K HN -0.221 nan 8.250 nan 0.000 0.473 95 F N 3.561 123.457 119.950 -0.090 0.000 2.404 95 F HA 0.088 4.615 4.527 0.000 0.000 0.359 95 F C 0.328 175.957 175.800 -0.285 0.000 1.134 95 F CA -0.106 57.736 58.000 -0.263 0.000 1.160 95 F CB 0.148 38.977 39.000 -0.283 0.000 1.186 95 F HN 0.509 nan 8.300 nan 0.000 0.526 96 M N 4.722 123.862 119.600 -0.766 0.000 2.682 96 M HA -0.273 4.207 4.480 0.000 0.000 0.196 96 M C -0.389 175.697 176.300 -0.356 0.000 0.542 96 M CA 1.167 56.071 55.300 -0.660 0.000 0.593 96 M CB -2.188 29.831 32.600 -0.968 0.000 2.183 96 M HN 0.785 nan 8.290 nan 0.000 0.663 97 R N -1.877 118.488 120.500 -0.224 0.000 2.734 97 R HA 0.744 5.084 4.340 0.000 0.000 0.271 97 R C -0.025 176.237 176.300 -0.063 0.000 1.021 97 R CA -1.141 54.879 56.100 -0.133 0.000 0.893 97 R CB 0.943 31.167 30.300 -0.126 0.000 1.244 97 R HN 0.114 nan 8.270 nan 0.000 0.464 98 L N -0.565 120.633 121.223 -0.041 0.000 2.515 98 L HA 0.334 4.674 4.340 0.000 0.000 0.223 98 L C -0.247 176.625 176.870 0.003 0.000 1.079 98 L CA 0.388 55.220 54.840 -0.013 0.000 0.857 98 L CB 0.221 42.271 42.059 -0.014 0.000 1.050 98 L HN 0.617 nan 8.230 nan 0.000 0.476 99 D N -0.937 119.465 120.400 0.003 0.000 2.552 99 D HA 0.240 4.880 4.640 0.000 0.000 0.239 99 D C -1.322 175.002 176.300 0.040 0.000 1.139 99 D CA -0.507 53.509 54.000 0.027 0.000 0.914 99 D CB 2.188 43.003 40.800 0.026 0.000 1.461 99 D HN -0.199 nan 8.370 nan 0.000 0.462 100 D N 0.996 121.452 120.400 0.094 0.000 2.456 100 D HA 0.192 4.832 4.640 0.000 0.000 0.219 100 D C 0.872 177.286 176.300 0.190 0.000 1.126 100 D CA -0.298 53.798 54.000 0.160 0.000 0.890 100 D CB 0.529 41.502 40.800 0.289 0.000 1.025 100 D HN 0.128 nan 8.370 nan 0.000 0.511 101 N N 0.603 119.334 118.700 0.052 0.000 2.376 101 N HA -0.035 4.705 4.740 0.000 0.000 0.177 101 N C 0.160 175.640 175.510 -0.050 0.000 1.024 101 N CA 0.496 53.562 53.050 0.027 0.000 0.893 101 N CB 0.358 38.833 38.487 -0.020 0.000 0.980 101 N HN 0.466 nan 8.380 nan 0.000 0.439 102 S N -2.443 113.057 115.700 -0.334 0.000 2.611 102 S HA 0.557 5.027 4.470 0.000 0.000 0.270 102 S C 0.441 174.390 174.600 -1.086 0.000 1.131 102 S CA -0.279 57.467 58.200 -0.757 0.000 0.826 102 S CB 1.062 64.065 63.200 -0.328 0.000 1.095 102 S HN 0.038 nan 8.310 nan 0.000 0.461 103 A N 1.459 123.549 122.820 -1.216 0.000 1.883 103 A HA 0.250 4.570 4.320 0.000 0.000 0.217 103 A C 2.342 179.741 177.584 -0.308 0.000 1.186 103 A CA 2.392 54.044 52.037 -0.641 0.000 0.624 103 A CB -1.643 17.190 19.000 -0.279 0.000 0.822 103 A HN 1.797 nan 8.150 nan 0.000 0.444 104 A N -0.674 122.002 122.820 -0.241 0.000 1.933 104 A HA -0.166 4.155 4.320 0.000 0.000 0.218 104 A C 2.032 179.538 177.584 -0.130 0.000 1.175 104 A CA 1.774 53.726 52.037 -0.140 0.000 0.628 104 A CB -0.513 18.427 19.000 -0.099 0.000 0.814 104 A HN 0.683 nan 8.150 nan 0.000 0.444 105 E N -0.073 120.029 120.200 -0.164 0.000 2.077 105 E HA -0.156 4.194 4.350 0.000 0.000 0.193 105 E C 1.940 178.466 176.600 -0.124 0.000 0.989 105 E CA 0.991 57.312 56.400 -0.131 0.000 0.800 105 E CB -0.197 29.425 29.700 -0.129 0.000 0.746 105 E HN 0.639 nan 8.360 nan 0.000 0.452 106 L N 0.870 122.012 121.223 -0.135 0.000 1.989 106 L HA -0.236 4.104 4.340 0.000 0.000 0.211 106 L C 2.864 179.754 176.870 0.033 0.000 1.071 106 L CA 1.872 56.684 54.840 -0.047 0.000 0.749 106 L CB -0.632 41.463 42.059 0.060 0.000 0.890 106 L HN 0.167 nan 8.230 nan 0.000 0.431 107 K N 0.345 120.739 120.400 -0.011 0.000 2.103 107 K HA -0.276 4.044 4.320 0.000 0.000 0.207 107 K C 2.034 178.567 176.600 -0.111 0.000 1.048 107 K CA 1.874 58.099 56.287 -0.104 0.000 0.930 107 K CB -0.008 32.402 32.500 -0.150 0.000 0.716 107 K HN 0.084 nan 8.250 nan 0.000 0.444 108 E N 1.061 121.230 120.200 -0.053 0.000 2.077 108 E HA -0.144 4.206 4.350 0.000 0.000 0.193 108 E C 1.832 178.430 176.600 -0.003 0.000 0.989 108 E CA 1.481 57.875 56.400 -0.009 0.000 0.800 108 E CB -0.203 29.482 29.700 -0.025 0.000 0.746 108 E HN 0.444 nan 8.360 nan 0.000 0.452 109 I N -0.424 120.107 120.570 -0.066 0.000 2.226 109 I HA -0.291 3.879 4.170 0.000 0.000 0.245 109 I C 1.817 177.925 176.117 -0.014 0.000 1.100 109 I CA 1.255 62.484 61.300 -0.117 0.000 1.374 109 I CB -0.240 37.612 38.000 -0.246 0.000 1.057 109 I HN 0.205 nan 8.210 nan 0.000 0.413 110 Y N -0.251 120.100 120.300 0.085 0.000 2.133 110 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 110 Y C 2.662 178.647 175.900 0.143 0.000 1.134 110 Y CA 1.754 59.911 58.100 0.095 0.000 1.133 110 Y CB -0.584 37.831 38.460 -0.075 0.000 0.987 110 Y HN 0.175 nan 8.280 nan 0.000 0.502 111 H N -1.099 118.090 119.070 0.198 0.000 2.321 111 H HA -0.178 4.378 4.556 0.000 0.000 0.300 111 H C 2.320 177.694 175.328 0.075 0.000 1.087 111 H CA 0.509 56.626 56.048 0.114 0.000 1.319 111 H CB -0.084 29.736 29.762 0.097 0.000 1.379 111 H HN 0.408 nan 8.280 nan 0.000 0.501 112 A N 1.269 124.202 122.820 0.190 0.000 1.877 112 A HA -0.195 4.125 4.320 0.000 0.000 0.216 112 A C 2.110 179.745 177.584 0.086 0.000 1.186 112 A CA 1.817 53.914 52.037 0.100 0.000 0.620 112 A CB -0.240 18.791 19.000 0.051 0.000 0.822 112 A HN 0.432 nan 8.150 nan 0.000 0.443 113 N N -0.512 118.261 118.700 0.121 0.000 2.305 113 N HA -0.072 4.668 4.740 0.000 0.000 0.179 113 N C 1.847 177.453 175.510 0.160 0.000 1.019 113 N CA 1.414 54.542 53.050 0.129 0.000 0.869 113 N CB -0.511 38.022 38.487 0.077 0.000 1.000 113 N HN 0.509 nan 8.380 nan 0.000 0.431 114 C N 1.373 120.766 119.300 0.156 0.000 2.436 114 C HA 0.007 4.467 4.460 0.000 0.000 0.277 114 C C 2.839 177.637 174.990 -0.320 0.000 1.241 114 C CA 0.264 59.220 59.018 -0.103 0.000 1.721 114 C CB -1.117 26.557 27.740 -0.110 0.000 2.043 114 C HN 0.348 nan 8.230 nan 0.000 0.472 115 I N 1.502 122.008 120.570 -0.107 0.000 2.252 115 I HA -0.058 4.112 4.170 0.000 0.000 0.245 115 I C 2.784 178.903 176.117 0.004 0.000 1.102 115 I CA 1.611 62.880 61.300 -0.051 0.000 1.385 115 I CB -1.137 36.871 38.000 0.013 0.000 1.064 115 I HN 0.443 nan 8.210 nan 0.000 0.414 116 G N 0.412 109.223 108.800 0.019 0.000 2.631 116 G HA2 -0.408 3.552 3.960 0.000 0.000 0.219 116 G HA3 -0.408 3.552 3.960 0.000 0.000 0.219 116 G C 1.919 176.848 174.900 0.048 0.000 1.214 116 G CA 1.277 46.398 45.100 0.035 0.000 0.785 116 G HN 0.517 nan 8.290 nan 0.000 0.596 117 C N 0.311 119.636 119.300 0.042 0.000 2.393 117 C HA -0.119 4.341 4.460 0.000 0.000 0.276 117 C C 2.623 177.714 174.990 0.169 0.000 1.215 117 C CA 1.745 60.818 59.018 0.090 0.000 1.743 117 C CB -1.496 26.313 27.740 0.115 0.000 2.044 117 C HN 0.644 nan 8.230 nan 0.000 0.464 118 H N -0.554 118.565 119.070 0.083 0.000 2.387 118 H HA -0.124 4.432 4.556 0.000 0.000 0.299 118 H C 2.384 177.736 175.328 0.040 0.000 1.099 118 H CA 1.738 57.822 56.048 0.061 0.000 1.315 118 H CB -0.176 29.624 29.762 0.064 0.000 1.380 118 H HN 0.519 nan 8.280 nan 0.000 0.513 119 T N 0.512 115.165 114.554 0.165 0.000 2.737 119 T HA -0.144 4.206 4.350 0.000 0.000 0.265 119 T C 1.471 176.214 174.700 0.072 0.000 1.038 119 T CA 1.395 63.551 62.100 0.094 0.000 1.144 119 T CB -0.266 68.641 68.868 0.066 0.000 0.866 119 T HN 0.382 nan 8.240 nan 0.000 0.434 120 D N 1.286 121.729 120.400 0.071 0.000 2.104 120 D HA -0.050 4.590 4.640 0.000 0.000 0.194 120 D C 2.178 178.508 176.300 0.051 0.000 0.994 120 D CA 0.874 54.906 54.000 0.053 0.000 0.830 120 D CB -0.371 40.459 40.800 0.050 0.000 0.959 120 D HN 0.307 nan 8.370 nan 0.000 0.452 121 L N 0.719 121.981 121.223 0.066 0.000 2.083 121 L HA -0.136 4.204 4.340 0.000 0.000 0.209 121 L C 2.586 179.474 176.870 0.029 0.000 1.083 121 L CA 0.983 55.851 54.840 0.048 0.000 0.752 121 L CB -0.389 41.704 42.059 0.057 0.000 0.899 121 L HN -0.025 nan 8.230 nan 0.000 0.433 122 A N -0.078 122.763 122.820 0.034 0.000 1.972 122 A HA -0.233 4.087 4.320 0.000 0.000 0.219 122 A C 2.276 179.870 177.584 0.017 0.000 1.169 122 A CA 1.622 53.670 52.037 0.019 0.000 0.635 122 A CB -0.342 18.671 19.000 0.021 0.000 0.810 122 A HN 0.261 nan 8.150 nan 0.000 0.446 123 K N -0.589 119.825 120.400 0.023 0.000 2.280 123 K HA 0.026 4.346 4.320 0.000 0.000 0.202 123 K C 1.417 178.026 176.600 0.014 0.000 1.047 123 K CA 0.947 57.245 56.287 0.019 0.000 0.942 123 K CB -0.143 32.370 32.500 0.022 0.000 0.739 123 K HN 0.437 nan 8.250 nan 0.000 0.457 124 A N -0.154 122.674 122.820 0.014 0.000 2.423 124 A HA 0.304 4.624 4.320 0.000 0.000 0.246 124 A C 0.873 178.460 177.584 0.006 0.000 1.278 124 A CA 0.298 52.341 52.037 0.010 0.000 0.903 124 A CB -0.150 18.858 19.000 0.013 0.000 0.997 124 A HN 0.283 nan 8.150 nan 0.000 0.510 125 G N 0.025 108.827 108.800 0.004 0.000 2.356 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 125 G C 0.004 174.901 174.900 -0.005 0.000 1.022 125 G CA 0.957 46.057 45.100 -0.001 0.000 0.961 125 G HN 0.499 nan 8.290 nan 0.000 0.510 126 K N -0.552 119.845 120.400 -0.004 0.000 2.208 126 K HA 0.582 4.902 4.320 0.000 0.000 0.247 126 K C 0.425 177.011 176.600 -0.022 0.000 0.953 126 K CA -1.100 55.182 56.287 -0.010 0.000 0.837 126 K CB 1.136 33.635 32.500 -0.002 0.000 1.131 126 K HN 0.213 nan 8.250 nan 0.000 0.431 127 K N 0.946 121.326 120.400 -0.033 0.000 2.466 127 K HA -0.006 4.314 4.320 0.000 0.000 0.278 127 K C -0.208 176.349 176.600 -0.072 0.000 1.048 127 K CA 0.745 57.000 56.287 -0.054 0.000 1.088 127 K CB 0.067 32.532 32.500 -0.059 0.000 0.884 127 K HN 0.575 nan 8.250 nan 0.000 0.478 128 T N 1.883 116.377 114.554 -0.099 0.000 2.669 128 T HA 0.739 5.089 4.350 0.000 0.000 0.283 128 T C -0.419 174.109 174.700 -0.287 0.000 1.019 128 T CA -0.325 61.684 62.100 -0.150 0.000 1.039 128 T CB 1.206 70.027 68.868 -0.079 0.000 1.374 128 T HN 0.681 nan 8.240 nan 0.000 0.523 129 G N 0.567 109.010 108.800 -0.594 0.000 2.820 129 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 129 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 129 G C -2.865 171.726 174.900 -0.516 0.000 1.323 129 G CA -1.586 42.999 45.100 -0.858 0.000 1.055 129 G HN 0.568 nan 8.290 nan 0.000 0.520 130 P HA 0.066 nan 4.420 nan 0.000 0.265 130 P C -0.421 176.966 177.300 0.145 0.000 1.187 130 P CA 0.185 63.297 63.100 0.019 0.000 0.766 130 P CB 0.517 32.261 31.700 0.073 0.000 0.820 131 Q N 2.106 121.952 119.800 0.077 0.000 2.221 131 Q HA 0.101 4.441 4.340 0.000 0.000 0.242 131 Q C 0.929 176.961 176.000 0.052 0.000 0.940 131 Q CA -0.459 55.393 55.803 0.082 0.000 0.896 131 Q CB 0.491 29.256 28.738 0.045 0.000 1.226 131 Q HN 0.428 nan 8.270 nan 0.000 0.463 132 D N 1.679 122.098 120.400 0.031 0.000 3.341 132 D HA -0.274 4.366 4.640 0.000 0.000 0.555 132 D C 1.196 177.484 176.300 -0.020 0.000 1.144 132 D CA 2.808 56.803 54.000 -0.008 0.000 1.558 132 D CB -0.568 40.234 40.800 0.004 0.000 0.293 132 D HN 0.832 nan 8.370 nan 0.000 0.645 133 G N -0.624 108.175 108.800 -0.002 0.000 3.088 133 G HA2 0.087 4.048 3.960 0.000 0.000 0.217 133 G HA3 0.087 4.048 3.960 0.000 0.000 0.217 133 G C 0.032 174.937 174.900 0.009 0.000 1.159 133 G CA -0.106 44.993 45.100 -0.002 0.000 0.760 133 G HN 0.300 nan 8.290 nan 0.000 0.550 134 E N 0.653 120.865 120.200 0.020 0.000 2.232 134 E HA 0.150 4.500 4.350 0.000 0.000 0.296 134 E C 0.907 177.539 176.600 0.054 0.000 1.372 134 E CA -0.622 55.796 56.400 0.030 0.000 1.527 134 E CB 0.044 29.760 29.700 0.027 0.000 1.424 134 E HN 0.276 nan 8.360 nan 0.000 0.485 135 C N 0.198 119.535 119.300 0.061 0.000 2.398 135 C HA -0.162 4.298 4.460 0.000 0.000 0.276 135 C C 2.458 177.551 174.990 0.172 0.000 1.222 135 C CA 0.590 59.685 59.018 0.129 0.000 1.746 135 C CB -0.627 27.155 27.740 0.070 0.000 2.039 135 C HN 0.615 nan 8.230 nan 0.000 0.470 136 R N 0.955 121.514 120.500 0.098 0.000 2.235 136 R HA -0.068 4.272 4.340 0.000 0.000 0.213 136 R C 2.001 178.343 176.300 0.070 0.000 1.059 136 R CA 1.079 57.234 56.100 0.091 0.000 0.997 136 R CB -0.155 30.177 30.300 0.053 0.000 0.884 136 R HN 0.516 nan 8.270 nan 0.000 0.462 137 S N -0.548 115.184 115.700 0.053 0.000 2.428 137 S HA -0.095 4.375 4.470 0.000 0.000 0.230 137 S C 1.860 176.471 174.600 0.018 0.000 1.014 137 S CA 0.804 59.021 58.200 0.029 0.000 0.957 137 S CB -0.000 63.211 63.200 0.019 0.000 0.784 137 S HN 0.432 nan 8.310 nan 0.000 0.499 138 C N 0.533 119.837 119.300 0.007 0.000 2.602 138 C HA 0.112 4.572 4.460 0.000 0.000 0.282 138 C C 1.159 176.038 174.990 -0.185 0.000 1.313 138 C CA -0.195 58.765 59.018 -0.097 0.000 1.699 138 C CB -0.876 26.760 27.740 -0.173 0.000 2.124 138 C HN 0.560 nan 8.230 nan 0.000 0.509 139 H N 2.052 121.136 119.070 0.023 0.000 3.198 139 H HA 0.120 4.676 4.556 0.000 0.000 0.255 139 H C -0.357 174.977 175.328 0.010 0.000 1.729 139 H CA 0.325 56.380 56.048 0.011 0.000 1.495 139 H CB -0.738 29.034 29.762 0.017 0.000 1.807 139 H HN 0.375 nan 8.280 nan 0.000 0.554 140 N N 3.754 122.489 118.700 0.059 0.000 2.501 140 N HA 0.105 4.845 4.740 0.000 0.000 0.245 140 N C -1.611 173.919 175.510 0.034 0.000 0.974 140 N CA -2.273 50.802 53.050 0.041 0.000 0.941 140 N CB 1.454 39.953 38.487 0.019 0.000 1.122 140 N HN 0.173 nan 8.380 nan 0.000 0.507 141 P HA -0.025 nan 4.420 nan 0.000 0.230 141 P C -0.292 177.019 177.300 0.018 0.000 1.158 141 P CA 0.882 63.998 63.100 0.026 0.000 0.769 141 P CB 0.459 32.173 31.700 0.024 0.000 0.807 142 K N 0.398 120.808 120.400 0.016 0.000 3.146 142 K HA 0.260 4.580 4.320 0.000 0.000 0.168 142 K C -2.537 174.070 176.600 0.011 0.000 1.075 142 K CA -1.655 54.639 56.287 0.012 0.000 0.843 142 K CB 0.884 33.391 32.500 0.011 0.000 1.002 142 K HN 0.018 nan 8.250 nan 0.000 0.597 143 P HA -0.009 nan 4.420 nan 0.000 0.268 143 P C -0.576 176.729 177.300 0.009 0.000 1.204 143 P CA -0.099 63.006 63.100 0.009 0.000 0.768 143 P CB 1.153 32.859 31.700 0.010 0.000 0.842 144 S N 1.431 117.135 115.700 0.006 0.000 2.695 144 S HA 0.677 5.147 4.470 0.000 0.000 0.275 144 S C -0.175 174.430 174.600 0.007 0.000 1.203 144 S CA -0.689 57.515 58.200 0.006 0.000 1.061 144 S CB -0.268 62.934 63.200 0.003 0.000 1.152 144 S HN 0.722 nan 8.310 nan 0.000 0.495 145 A N 1.699 124.527 122.820 0.012 0.000 2.483 145 A HA 0.690 5.010 4.320 0.000 0.000 0.315 145 A C -0.297 177.302 177.584 0.024 0.000 1.027 145 A CA -0.364 51.684 52.037 0.018 0.000 0.996 145 A CB 0.029 19.039 19.000 0.017 0.000 1.288 145 A HN 1.450 nan 8.150 nan 0.000 0.371 146 A N 1.122 123.960 122.820 0.029 0.000 2.256 146 A HA 0.898 5.218 4.320 0.000 0.000 0.318 146 A C 0.599 178.215 177.584 0.053 0.000 1.103 146 A CA 0.119 52.178 52.037 0.036 0.000 0.860 146 A CB 0.947 19.967 19.000 0.034 0.000 1.182 146 A HN 1.965 nan 8.150 nan 0.000 0.501 147 S N -0.446 115.293 115.700 0.065 0.000 2.457 147 S HA 0.376 4.846 4.470 0.000 0.000 0.289 147 S C 0.929 175.601 174.600 0.120 0.000 1.163 147 S CA 0.010 58.271 58.200 0.101 0.000 1.078 147 S CB 0.464 63.727 63.200 0.104 0.000 0.987 147 S HN 1.222 nan 8.310 nan 0.000 0.482 148 S N 4.043 119.824 115.700 0.135 0.000 2.540 148 S HA 0.102 4.572 4.470 0.000 0.000 0.218 148 S C 0.274 174.975 174.600 0.168 0.000 0.977 148 S CA -0.703 57.569 58.200 0.121 0.000 0.918 148 S CB -0.446 62.800 63.200 0.076 0.000 0.806 148 S HN 0.809 nan 8.310 nan 0.000 0.496 149 W N 3.239 124.563 121.300 0.040 0.000 2.484 149 W HA 0.177 4.837 4.660 0.000 0.000 0.337 149 W C 0.165 176.727 176.519 0.072 0.000 1.214 149 W CA 0.680 58.053 57.345 0.046 0.000 1.296 149 W CB 0.311 29.758 29.460 -0.022 0.000 1.174 149 W HN 0.010 nan 8.180 nan 0.000 0.564 150 K N 4.792 124.828 120.400 -0.607 0.000 2.464 150 K HA 0.118 4.438 4.320 0.000 0.000 0.253 150 K C -0.641 175.270 176.600 -1.147 0.000 0.933 150 K CA -0.843 55.089 56.287 -0.592 0.000 0.801 150 K CB 1.633 33.987 32.500 -0.242 0.000 1.271 150 K HN 0.624 nan 8.250 nan 0.000 0.430 151 E N 3.348 123.042 120.200 -0.842 0.000 2.418 151 E HA 0.141 4.491 4.350 0.000 0.000 0.261 151 E C -0.732 175.761 176.600 -0.178 0.000 1.070 151 E CA -0.140 56.002 56.400 -0.430 0.000 0.931 151 E CB 0.814 30.540 29.700 0.043 0.000 0.954 151 E HN 0.501 nan 8.360 nan 0.000 0.439 152 I N 1.613 122.145 120.570 -0.062 0.000 2.689 152 I HA 0.736 4.906 4.170 0.000 0.000 0.299 152 I C -0.540 175.619 176.117 0.071 0.000 1.059 152 I CA -0.646 60.654 61.300 0.000 0.000 1.055 152 I CB 1.819 39.783 38.000 -0.058 0.000 1.243 152 I HN 0.742 nan 8.210 nan 0.000 0.425 153 G N 4.869 113.757 108.800 0.146 0.000 2.677 153 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 153 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 153 G C -1.709 173.416 174.900 0.375 0.000 1.435 153 G CA -0.489 44.715 45.100 0.172 0.000 0.826 153 G HN 0.275 nan 8.290 nan 0.000 0.491 154 F N 1.492 121.477 119.950 0.057 0.000 2.438 154 F HA 0.346 4.873 4.527 0.000 0.000 0.356 154 F C 0.926 176.791 175.800 0.109 0.000 1.099 154 F CA -1.205 56.848 58.000 0.089 0.000 1.185 154 F CB 1.213 40.291 39.000 0.131 0.000 1.115 154 F HN 0.238 nan 8.300 nan 0.000 0.526 155 D N 2.133 122.678 120.400 0.243 0.000 2.377 155 D HA 0.056 4.696 4.640 0.000 0.000 0.245 155 D C 1.370 177.773 176.300 0.173 0.000 1.196 155 D CA -0.154 53.945 54.000 0.164 0.000 0.962 155 D CB 1.006 41.876 40.800 0.115 0.000 1.127 155 D HN 0.477 nan 8.370 nan 0.000 0.471 156 K N 0.022 120.499 120.400 0.129 0.000 2.052 156 K HA -0.227 4.093 4.320 0.000 0.000 0.215 156 K C 1.942 178.633 176.600 0.152 0.000 1.053 156 K CA 1.881 58.239 56.287 0.119 0.000 0.934 156 K CB -0.189 32.352 32.500 0.069 0.000 0.717 156 K HN 0.277 nan 8.250 nan 0.000 0.450 157 S N 0.574 116.344 115.700 0.115 0.000 2.348 157 S HA -0.133 4.337 4.470 0.000 0.000 0.221 157 S C 1.966 176.611 174.600 0.075 0.000 1.033 157 S CA 1.217 59.486 58.200 0.114 0.000 1.010 157 S CB -0.334 62.913 63.200 0.079 0.000 0.891 157 S HN 0.387 nan 8.310 nan 0.000 0.442 158 L N 1.002 122.213 121.223 -0.019 0.000 2.079 158 L HA -0.147 4.193 4.340 0.000 0.000 0.210 158 L C 2.771 179.421 176.870 -0.367 0.000 1.081 158 L CA 1.987 56.679 54.840 -0.246 0.000 0.752 158 L CB -0.579 41.256 42.059 -0.373 0.000 0.896 158 L HN 0.571 nan 8.230 nan 0.000 0.433 159 H N -1.270 117.662 119.070 -0.230 0.000 2.352 159 H HA -0.294 4.262 4.556 0.000 0.000 0.299 159 H C 2.062 177.463 175.328 0.123 0.000 1.097 159 H CA 2.460 58.520 56.048 0.021 0.000 1.311 159 H CB -0.157 29.756 29.762 0.252 0.000 1.377 159 H HN 0.483 nan 8.280 nan 0.000 0.504 160 Y N 1.391 121.759 120.300 0.114 0.000 2.242 160 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 160 Y C 2.807 178.695 175.900 -0.020 0.000 1.137 160 Y CA 1.052 59.195 58.100 0.073 0.000 1.181 160 Y CB 0.034 38.535 38.460 0.069 0.000 0.989 160 Y HN 0.070 nan 8.280 nan 0.000 0.527 161 R N -0.875 119.531 120.500 -0.157 0.000 2.091 161 R HA -0.215 4.125 4.340 0.000 0.000 0.238 161 R C 1.807 177.888 176.300 -0.366 0.000 1.136 161 R CA 1.969 57.885 56.100 -0.307 0.000 0.959 161 R CB -0.635 29.502 30.300 -0.273 0.000 0.856 161 R HN 0.498 nan 8.270 nan 0.000 0.437 162 H N -0.279 118.608 119.070 -0.305 0.000 2.299 162 H HA -0.068 4.488 4.556 0.000 0.000 0.302 162 H C 2.167 177.365 175.328 -0.217 0.000 1.078 162 H CA 1.619 57.523 56.048 -0.241 0.000 1.323 162 H CB -0.257 29.378 29.762 -0.211 0.000 1.381 162 H HN -0.090 nan 8.280 nan 0.000 0.498 163 V N 0.583 120.438 119.914 -0.098 0.000 2.392 163 V HA -0.268 3.852 4.120 0.000 0.000 0.249 163 V C 2.376 178.379 176.094 -0.153 0.000 1.059 163 V CA 1.823 64.085 62.300 -0.063 0.000 1.051 163 V CB -0.905 30.984 31.823 0.110 0.000 0.658 163 V HN 0.581 nan 8.190 nan 0.000 0.455 164 A N -0.862 121.739 122.820 -0.366 0.000 2.208 164 A HA 0.078 4.398 4.320 0.000 0.000 0.209 164 A C 1.526 178.952 177.584 -0.262 0.000 1.161 164 A CA 0.702 52.493 52.037 -0.411 0.000 0.782 164 A CB -0.197 18.301 19.000 -0.836 0.000 0.816 164 A HN 0.416 nan 8.150 nan 0.000 0.477 165 S N 0.097 115.658 115.700 -0.231 0.000 2.488 165 S HA 0.171 4.641 4.470 0.000 0.000 0.278 165 S C 0.884 175.409 174.600 -0.125 0.000 1.259 165 S CA -0.325 57.764 58.200 -0.184 0.000 1.061 165 S CB 0.350 63.428 63.200 -0.203 0.000 0.910 165 S HN 0.459 nan 8.310 nan 0.000 0.491 166 K N 3.888 124.225 120.400 -0.105 0.000 2.442 166 K HA 0.021 4.341 4.320 0.000 0.000 0.198 166 K C 1.786 178.347 176.600 -0.065 0.000 1.042 166 K CA 1.033 57.276 56.287 -0.074 0.000 0.958 166 K CB -0.082 32.380 32.500 -0.062 0.000 0.766 166 K HN 0.668 nan 8.250 nan 0.000 0.474 167 A N 0.819 123.594 122.820 -0.075 0.000 2.208 167 A HA 0.096 4.416 4.320 0.000 0.000 0.209 167 A C 0.748 178.302 177.584 -0.049 0.000 1.161 167 A CA 0.288 52.289 52.037 -0.059 0.000 0.782 167 A CB -0.088 18.874 19.000 -0.065 0.000 0.816 167 A HN 0.142 nan 8.150 nan 0.000 0.477 168 I N 1.049 121.585 120.570 -0.058 0.000 2.388 168 I HA 0.196 4.366 4.170 0.000 0.000 0.281 168 I C -0.691 175.391 176.117 -0.058 0.000 1.046 168 I CA -0.580 60.691 61.300 -0.049 0.000 1.187 168 I CB 1.191 39.167 38.000 -0.041 0.000 1.351 168 I HN -0.027 nan 8.210 nan 0.000 0.472 169 K N 7.073 127.442 120.400 -0.052 0.000 2.218 169 K HA 0.336 4.656 4.320 0.000 0.000 0.276 169 K C -2.238 174.321 176.600 -0.069 0.000 1.022 169 K CA -1.284 54.972 56.287 -0.051 0.000 0.946 169 K CB 0.201 32.678 32.500 -0.038 0.000 1.000 169 K HN 0.206 nan 8.250 nan 0.000 0.468 170 P HA -0.137 nan 4.420 nan 0.000 0.264 170 P C -0.859 176.385 177.300 -0.093 0.000 1.173 170 P CA 0.060 63.109 63.100 -0.085 0.000 0.761 170 P CB 0.462 32.135 31.700 -0.046 0.000 0.794 171 V N 2.265 122.087 119.914 -0.153 0.000 2.686 171 V HA 0.582 4.703 4.120 0.000 0.000 0.306 171 V C 0.729 176.769 176.094 -0.091 0.000 1.065 171 V CA 0.513 62.746 62.300 -0.111 0.000 0.894 171 V CB 1.443 33.200 31.823 -0.110 0.000 1.004 171 V HN 0.898 nan 8.190 nan 0.000 0.424 172 G N 4.483 113.315 108.800 0.053 0.000 2.198 172 G HA2 -0.183 3.778 3.960 0.000 0.000 0.260 172 G HA3 -0.183 3.778 3.960 0.000 0.000 0.260 172 G C -0.272 174.788 174.900 0.265 0.000 1.025 172 G CA 0.894 46.116 45.100 0.203 0.000 0.769 172 G HN 1.151 nan 8.290 nan 0.000 0.507 173 D N -2.370 118.114 120.400 0.140 0.000 2.751 173 D HA 0.390 5.030 4.640 0.000 0.000 0.236 173 D C -1.152 175.188 176.300 0.065 0.000 1.196 173 D CA -0.238 53.847 54.000 0.141 0.000 0.741 173 D CB 0.696 41.620 40.800 0.207 0.000 1.474 173 D HN -0.127 nan 8.370 nan 0.000 0.452 174 P HA -0.184 nan 4.420 nan 0.000 0.216 174 P C 0.850 178.166 177.300 0.026 0.000 1.153 174 P CA 1.309 64.431 63.100 0.037 0.000 0.858 174 P CB 0.443 32.166 31.700 0.039 0.000 0.789 175 Q N -0.229 119.594 119.800 0.038 0.000 2.388 175 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 175 Q C 0.450 176.456 176.000 0.009 0.000 0.946 175 Q CA 0.219 56.039 55.803 0.030 0.000 0.880 175 Q CB 0.252 29.020 28.738 0.050 0.000 0.997 175 Q HN 0.124 nan 8.270 nan 0.000 0.552 176 K N 2.870 123.282 120.400 0.020 0.000 2.412 176 K HA 0.013 4.333 4.320 0.000 0.000 0.281 176 K C 0.144 176.637 176.600 -0.180 0.000 1.027 176 K CA 0.309 56.581 56.287 -0.025 0.000 0.989 176 K CB 0.388 32.934 32.500 0.077 0.000 0.935 176 K HN 0.329 nan 8.250 nan 0.000 0.475 177 N N 1.942 120.545 118.700 -0.162 0.000 2.238 177 N HA -0.012 4.728 4.740 0.000 0.000 0.222 177 N C 0.522 175.867 175.510 -0.274 0.000 1.133 177 N CA -0.188 52.731 53.050 -0.217 0.000 0.854 177 N CB -0.418 37.997 38.487 -0.120 0.000 1.041 177 N HN 0.458 nan 8.380 nan 0.000 0.510 178 C N -0.841 118.247 119.300 -0.353 0.000 2.422 178 C HA 0.119 4.579 4.460 0.000 0.000 0.279 178 C C 2.647 177.343 174.990 -0.491 0.000 1.305 178 C CA 0.760 59.645 59.018 -0.222 0.000 1.757 178 C CB -1.418 26.345 27.740 0.037 0.000 1.962 178 C HN 0.595 nan 8.230 nan 0.000 0.499 179 G N 0.379 108.452 108.800 -1.211 0.000 2.559 179 G HA2 0.132 4.092 3.960 0.000 0.000 0.216 179 G HA3 0.132 4.092 3.960 0.000 0.000 0.216 179 G C 1.722 176.439 174.900 -0.306 0.000 1.126 179 G CA 0.782 45.319 45.100 -0.937 0.000 0.778 179 G HN 0.644 nan 8.290 nan 0.000 0.543 180 A N -0.790 121.870 122.820 -0.266 0.000 2.067 180 A HA 0.090 4.411 4.320 0.000 0.000 0.219 180 A C 2.117 179.642 177.584 -0.099 0.000 1.158 180 A CA 1.650 53.607 52.037 -0.133 0.000 0.661 180 A CB -0.318 18.613 19.000 -0.115 0.000 0.801 180 A HN 0.424 nan 8.150 nan 0.000 0.452 181 C N -2.669 116.551 119.300 -0.133 0.000 3.480 181 C HA 0.331 4.791 4.460 0.000 0.000 0.480 181 C C 0.570 175.367 174.990 -0.322 0.000 1.410 181 C CA -0.655 58.231 59.018 -0.220 0.000 2.172 181 C CB -0.483 27.066 27.740 -0.319 0.000 3.162 181 C HN 0.540 nan 8.230 nan 0.000 0.635 182 H N 1.885 120.895 119.070 -0.101 0.000 2.472 182 H HA 0.508 5.064 4.556 0.000 0.000 0.338 182 H C -0.455 174.904 175.328 0.053 0.000 1.133 182 H CA 0.465 56.459 56.048 -0.089 0.000 1.216 182 H CB 1.023 30.848 29.762 0.104 0.000 1.497 182 H HN 0.604 nan 8.280 nan 0.000 0.500 183 H N -0.532 118.734 119.070 0.327 0.000 2.990 183 H HA 0.614 5.170 4.556 0.000 0.000 0.343 183 H C -1.533 173.911 175.328 0.194 0.000 1.270 183 H CA -1.018 55.185 56.048 0.259 0.000 1.118 183 H CB 1.574 31.449 29.762 0.189 0.000 1.861 183 H HN 0.312 nan 8.280 nan 0.000 0.544 184 V N 1.153 121.277 119.914 0.351 0.000 2.888 184 V HA 0.143 4.263 4.120 0.000 0.000 0.309 184 V C -1.310 174.904 176.094 0.199 0.000 1.114 184 V CA -0.839 61.597 62.300 0.226 0.000 0.940 184 V CB 2.587 34.474 31.823 0.108 0.000 1.021 184 V HN 0.740 nan 8.190 nan 0.000 0.426 185 Y N 3.332 123.663 120.300 0.052 0.000 2.569 185 Y HA 0.226 4.776 4.550 0.000 0.000 0.332 185 Y C 0.379 176.283 175.900 0.007 0.000 1.120 185 Y CA -0.008 58.098 58.100 0.011 0.000 1.416 185 Y CB 0.657 39.111 38.460 -0.010 0.000 1.210 185 Y HN 0.771 nan 8.280 nan 0.000 0.528 186 D N 5.418 125.603 120.400 -0.359 0.000 2.325 186 D HA 0.048 4.688 4.640 0.000 0.000 0.251 186 D C 0.810 176.775 176.300 -0.559 0.000 1.196 186 D CA -0.035 53.773 54.000 -0.320 0.000 0.866 186 D CB 0.838 41.502 40.800 -0.227 0.000 1.101 186 D HN 0.638 nan 8.370 nan 0.000 0.476 187 E N 2.894 122.982 120.200 -0.187 0.000 2.086 187 E HA -0.327 4.023 4.350 0.000 0.000 0.205 187 E C 1.691 178.233 176.600 -0.098 0.000 1.027 187 E CA 1.694 58.073 56.400 -0.036 0.000 0.830 187 E CB -0.329 29.390 29.700 0.032 0.000 0.751 187 E HN 0.626 nan 8.360 nan 0.000 0.456 188 A N 0.775 123.531 122.820 -0.106 0.000 1.970 188 A HA -0.045 4.275 4.320 0.000 0.000 0.216 188 A C 2.430 179.955 177.584 -0.099 0.000 1.170 188 A CA 1.254 53.245 52.037 -0.077 0.000 0.645 188 A CB -0.225 18.739 19.000 -0.059 0.000 0.816 188 A HN 0.126 nan 8.150 nan 0.000 0.447 189 S N -0.900 114.704 115.700 -0.159 0.000 2.383 189 S HA -0.062 4.408 4.470 0.000 0.000 0.227 189 S C 0.822 175.326 174.600 -0.161 0.000 1.026 189 S CA 1.189 59.295 58.200 -0.156 0.000 0.981 189 S CB -0.195 62.890 63.200 -0.193 0.000 0.818 189 S HN 0.584 nan 8.310 nan 0.000 0.472 190 K N -0.273 119.975 120.400 -0.254 0.000 3.209 190 K HA -0.147 4.173 4.320 0.000 0.000 0.289 190 K C -0.781 175.690 176.600 -0.214 0.000 1.191 190 K CA 0.801 56.976 56.287 -0.187 0.000 0.851 190 K CB -0.828 31.669 32.500 -0.004 0.000 1.242 190 K HN 0.290 nan 8.250 nan 0.000 0.480 191 K N 0.158 120.309 120.400 -0.414 0.000 2.480 191 K HA 0.423 4.743 4.320 0.000 0.000 0.258 191 K C 0.077 176.527 176.600 -0.250 0.000 0.990 191 K CA -0.955 55.208 56.287 -0.206 0.000 0.857 191 K CB 1.324 33.764 32.500 -0.101 0.000 1.384 191 K HN -0.058 nan 8.250 nan 0.000 0.446 192 L N 1.628 122.823 121.223 -0.047 0.000 2.456 192 L HA 0.193 4.533 4.340 0.000 0.000 0.272 192 L C 0.264 177.142 176.870 0.013 0.000 1.189 192 L CA -0.296 54.536 54.840 -0.012 0.000 0.846 192 L CB 0.564 42.571 42.059 -0.086 0.000 1.111 192 L HN 0.401 nan 8.230 nan 0.000 0.475 193 V N -0.497 119.462 119.914 0.076 0.000 3.114 193 V HA 0.422 4.542 4.120 0.000 0.000 0.308 193 V C -1.113 175.130 176.094 0.248 0.000 1.168 193 V CA -1.081 61.291 62.300 0.119 0.000 1.015 193 V CB 1.690 33.533 31.823 0.033 0.000 1.050 193 V HN 0.764 nan 8.190 nan 0.000 0.433 194 W N 3.254 124.602 121.300 0.080 0.000 2.655 194 W HA 0.640 5.300 4.660 0.000 0.000 0.333 194 W C 0.713 177.266 176.519 0.056 0.000 1.382 194 W CA -0.183 57.215 57.345 0.088 0.000 1.398 194 W CB 0.267 29.770 29.460 0.073 0.000 1.481 194 W HN 1.039 nan 8.180 nan 0.000 0.526 195 G N 6.510 115.237 108.800 -0.121 0.000 2.530 195 G HA2 0.086 4.046 3.960 0.000 0.000 0.313 195 G HA3 0.086 4.046 3.960 0.000 0.000 0.313 195 G C -0.241 174.272 174.900 -0.645 0.000 0.971 195 G CA -0.789 44.123 45.100 -0.313 0.000 1.237 195 G HN 0.549 nan 8.290 nan 0.000 0.446 196 K N 2.524 122.323 120.400 -1.002 0.000 2.491 196 K HA -0.068 4.252 4.320 0.000 0.000 0.279 196 K C 0.546 176.899 176.600 -0.411 0.000 1.026 196 K CA 0.095 55.783 56.287 -0.999 0.000 1.070 196 K CB 0.159 32.115 32.500 -0.907 0.000 0.887 196 K HN 0.517 nan 8.250 nan 0.000 0.481 197 N N 2.426 120.992 118.700 -0.223 0.000 2.753 197 N HA -0.178 4.562 4.740 0.000 0.000 0.251 197 N C -0.795 174.644 175.510 -0.118 0.000 1.097 197 N CA 1.361 54.340 53.050 -0.118 0.000 0.786 197 N CB -0.670 37.751 38.487 -0.111 0.000 1.137 197 N HN 0.633 nan 8.380 nan 0.000 0.566 198 K N 0.019 120.342 120.400 -0.128 0.000 2.478 198 K HA 0.124 4.444 4.320 0.000 0.000 0.205 198 K C -0.329 176.227 176.600 -0.073 0.000 1.033 198 K CA -0.217 56.014 56.287 -0.095 0.000 1.091 198 K CB 0.533 32.982 32.500 -0.084 0.000 0.844 198 K HN 0.237 nan 8.250 nan 0.000 0.507 199 E N 1.550 121.680 120.200 -0.116 0.000 2.415 199 E HA 0.034 4.384 4.350 0.000 0.000 0.262 199 E C -0.425 176.069 176.600 -0.178 0.000 1.038 199 E CA 0.590 56.826 56.400 -0.274 0.000 0.921 199 E CB 0.480 29.799 29.700 -0.635 0.000 0.950 199 E HN 0.002 nan 8.360 nan 0.000 0.438 200 D N -0.199 120.168 120.400 -0.054 0.000 2.615 200 D HA 0.165 4.805 4.640 0.000 0.000 0.267 200 D C -1.024 175.372 176.300 0.159 0.000 1.236 200 D CA -0.586 53.432 54.000 0.031 0.000 0.839 200 D CB 1.674 42.480 40.800 0.009 0.000 1.380 200 D HN 0.265 nan 8.370 nan 0.000 0.433 201 S N 0.077 115.837 115.700 0.100 0.000 2.558 201 S HA 0.001 4.471 4.470 0.000 0.000 0.288 201 S C 1.730 176.368 174.600 0.063 0.000 1.318 201 S CA -0.208 58.041 58.200 0.081 0.000 1.056 201 S CB 0.086 63.319 63.200 0.055 0.000 0.853 201 S HN 0.531 nan 8.310 nan 0.000 0.505 202 C N 4.987 124.300 119.300 0.022 0.000 2.403 202 C HA -0.096 4.364 4.460 0.000 0.000 0.279 202 C C 2.403 177.449 174.990 0.094 0.000 1.269 202 C CA 0.696 59.754 59.018 0.067 0.000 1.774 202 C CB -1.580 26.148 27.740 -0.020 0.000 1.993 202 C HN 0.900 nan 8.230 nan 0.000 0.496 203 R N 1.676 122.204 120.500 0.048 0.000 2.293 203 R HA -0.000 4.340 4.340 0.000 0.000 0.219 203 R C 2.201 178.514 176.300 0.022 0.000 1.091 203 R CA 1.140 57.267 56.100 0.045 0.000 1.004 203 R CB -0.401 29.923 30.300 0.041 0.000 0.865 203 R HN 0.591 nan 8.270 nan 0.000 0.469 204 A N 0.198 123.027 122.820 0.014 0.000 1.968 204 A HA -0.103 4.218 4.320 0.000 0.000 0.217 204 A C 1.923 179.476 177.584 -0.052 0.000 1.169 204 A CA 1.089 53.115 52.037 -0.019 0.000 0.638 204 A CB -0.087 18.905 19.000 -0.012 0.000 0.812 204 A HN 0.432 nan 8.150 nan 0.000 0.446 205 C N -2.229 117.025 119.300 -0.077 0.000 3.294 205 C HA 0.297 4.757 4.460 0.000 0.000 0.441 205 C C 0.406 175.218 174.990 -0.297 0.000 1.364 205 C CA -0.642 58.255 59.018 -0.203 0.000 2.059 205 C CB -0.492 27.082 27.740 -0.277 0.000 2.925 205 C HN 0.531 nan 8.230 nan 0.000 0.633 206 H N 0.813 119.885 119.070 0.003 0.000 2.597 206 H HA 0.487 5.043 4.556 0.000 0.000 0.303 206 H C 0.391 175.712 175.328 -0.012 0.000 1.057 206 H CA 0.527 56.572 56.048 -0.005 0.000 1.261 206 H CB 1.037 30.796 29.762 -0.005 0.000 1.397 206 H HN 0.446 nan 8.280 nan 0.000 0.461 207 G N 1.395 110.236 108.800 0.069 0.000 2.990 207 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 207 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 207 G C 0.878 175.798 174.900 0.032 0.000 1.334 207 G CA -0.419 44.702 45.100 0.035 0.000 1.024 207 G HN 0.548 nan 8.290 nan 0.000 0.574 208 E N -0.587 119.623 120.200 0.017 0.000 2.118 208 E HA -0.053 4.297 4.350 0.000 0.000 0.195 208 E C 0.394 176.996 176.600 0.003 0.000 0.992 208 E CA 1.065 57.470 56.400 0.008 0.000 0.804 208 E CB 0.051 29.753 29.700 0.002 0.000 0.741 208 E HN 0.218 nan 8.360 nan 0.000 0.458 209 K N -0.238 120.164 120.400 0.004 0.000 2.400 209 K HA 0.312 4.632 4.320 0.000 0.000 0.246 209 K C -2.688 173.918 176.600 0.010 0.000 0.995 209 K CA -2.164 54.123 56.287 0.001 0.000 0.840 209 K CB 1.877 34.372 32.500 -0.009 0.000 1.293 209 K HN -0.155 nan 8.250 nan 0.000 0.445 210 P HA 0.027 nan 4.420 nan 0.000 0.265 210 P C -0.851 176.447 177.300 -0.003 0.000 1.222 210 P CA -0.122 62.987 63.100 0.015 0.000 0.767 210 P CB 0.418 32.123 31.700 0.009 0.000 0.801 211 V N 4.257 124.166 119.914 -0.008 0.000 2.398 211 V HA 0.172 4.292 4.120 0.000 0.000 0.286 211 V C 0.764 176.833 176.094 -0.042 0.000 1.026 211 V CA -0.092 62.189 62.300 -0.031 0.000 0.868 211 V CB 0.827 32.624 31.823 -0.043 0.000 0.982 211 V HN 0.619 nan 8.190 nan 0.000 0.443 212 D N 3.181 123.553 120.400 -0.046 0.000 4.072 212 D HA -0.275 4.365 4.640 0.000 0.000 0.146 212 D C 1.222 177.493 176.300 -0.048 0.000 0.777 212 D CA 2.110 56.075 54.000 -0.058 0.000 1.099 212 D CB -0.273 40.472 40.800 -0.091 0.000 0.497 212 D HN 0.702 nan 8.370 nan 0.000 0.483 213 K N 0.478 120.838 120.400 -0.067 0.000 2.355 213 K HA 0.180 4.500 4.320 0.000 0.000 0.198 213 K C 0.266 176.861 176.600 -0.008 0.000 1.039 213 K CA -0.091 56.169 56.287 -0.045 0.000 1.075 213 K CB 0.551 33.008 32.500 -0.072 0.000 0.870 213 K HN 0.152 nan 8.250 nan 0.000 0.540 214 R N 3.127 123.619 120.500 -0.012 0.000 2.291 214 R HA 0.098 4.438 4.340 0.000 0.000 0.333 214 R C -2.362 174.024 176.300 0.143 0.000 1.082 214 R CA -1.484 54.655 56.100 0.065 0.000 0.948 214 R CB 0.035 30.289 30.300 -0.078 0.000 1.009 214 R HN 0.044 nan 8.270 nan 0.000 0.460 215 P HA -0.058 nan 4.420 nan 0.000 0.270 215 P C -0.333 177.067 177.300 0.166 0.000 1.227 215 P CA -0.078 63.087 63.100 0.107 0.000 0.788 215 P CB 0.604 32.312 31.700 0.012 0.000 0.926 216 A N 1.333 124.191 122.820 0.064 0.000 2.386 216 A HA 0.050 4.371 4.320 0.000 0.000 0.246 216 A C 1.499 179.090 177.584 0.010 0.000 1.089 216 A CA -0.328 51.740 52.037 0.051 0.000 0.790 216 A CB -0.629 18.379 19.000 0.014 0.000 1.042 216 A HN 0.594 nan 8.150 nan 0.000 0.497 217 L N 0.619 121.859 121.223 0.029 0.000 1.951 217 L HA -0.234 4.107 4.340 0.000 0.000 0.222 217 L C 1.994 178.787 176.870 -0.127 0.000 1.078 217 L CA 2.894 57.724 54.840 -0.017 0.000 0.778 217 L CB -0.835 41.235 42.059 0.017 0.000 0.893 217 L HN 0.961 nan 8.230 nan 0.000 0.436 218 D N -1.512 118.812 120.400 -0.127 0.000 2.897 218 D HA -0.365 4.275 4.640 0.000 0.000 0.560 218 D C 1.858 177.971 176.300 -0.311 0.000 0.994 218 D CA 2.904 56.774 54.000 -0.217 0.000 1.576 218 D CB -0.672 40.082 40.800 -0.077 0.000 0.580 218 D HN 0.501 nan 8.370 nan 0.000 0.491 219 T N 0.095 114.566 114.554 -0.138 0.000 2.812 219 T HA 0.091 4.441 4.350 0.000 0.000 0.264 219 T C 1.834 176.463 174.700 -0.120 0.000 1.042 219 T CA 1.849 63.906 62.100 -0.071 0.000 1.140 219 T CB -0.381 68.469 68.868 -0.029 0.000 0.870 219 T HN 0.399 nan 8.240 nan 0.000 0.445 220 A N 1.581 124.273 122.820 -0.214 0.000 1.877 220 A HA 0.154 4.474 4.320 0.000 0.000 0.216 220 A C 2.608 180.057 177.584 -0.225 0.000 1.186 220 A CA 1.887 53.741 52.037 -0.305 0.000 0.620 220 A CB -1.206 17.411 19.000 -0.638 0.000 0.822 220 A HN 0.487 nan 8.150 nan 0.000 0.443 221 A N -0.409 122.270 122.820 -0.235 0.000 1.841 221 A HA -0.230 4.090 4.320 0.000 0.000 0.216 221 A C 1.915 179.445 177.584 -0.091 0.000 1.199 221 A CA 1.825 53.742 52.037 -0.199 0.000 0.621 221 A CB -1.323 17.539 19.000 -0.229 0.000 0.835 221 A HN 0.748 nan 8.150 nan 0.000 0.445 222 H N -1.013 118.025 119.070 -0.053 0.000 2.426 222 H HA -0.100 4.456 4.556 0.000 0.000 0.298 222 H C 2.249 177.530 175.328 -0.078 0.000 1.107 222 H CA 1.342 57.362 56.048 -0.046 0.000 1.298 222 H CB -0.068 29.683 29.762 -0.017 0.000 1.377 222 H HN 0.506 nan 8.280 nan 0.000 0.519 223 T N -0.084 114.481 114.554 0.019 0.000 2.770 223 T HA -0.044 4.306 4.350 0.000 0.000 0.263 223 T C 2.302 176.969 174.700 -0.054 0.000 1.039 223 T CA 0.994 63.079 62.100 -0.025 0.000 1.142 223 T CB -0.183 68.662 68.868 -0.038 0.000 0.868 223 T HN 0.463 nan 8.240 nan 0.000 0.435 224 A N 0.512 123.280 122.820 -0.087 0.000 1.887 224 A HA 0.034 4.354 4.320 0.000 0.000 0.212 224 A C 2.643 180.133 177.584 -0.156 0.000 1.198 224 A CA 0.951 52.923 52.037 -0.107 0.000 0.628 224 A CB -1.105 17.822 19.000 -0.122 0.000 0.847 224 A HN 0.618 nan 8.150 nan 0.000 0.449 225 C N -0.083 119.096 119.300 -0.202 0.000 2.455 225 C HA -0.059 4.401 4.460 0.000 0.000 0.281 225 C C 2.504 177.203 174.990 -0.486 0.000 1.237 225 C CA 0.934 59.740 59.018 -0.353 0.000 1.726 225 C CB -1.579 25.995 27.740 -0.277 0.000 2.068 225 C HN 0.598 nan 8.230 nan 0.000 0.466 226 I N 2.625 123.050 120.570 -0.242 0.000 2.163 226 I HA -0.244 3.926 4.170 0.000 0.000 0.243 226 I C 2.767 178.843 176.117 -0.069 0.000 1.085 226 I CA 2.276 63.505 61.300 -0.120 0.000 1.347 226 I CB -0.602 37.386 38.000 -0.020 0.000 1.044 226 I HN 0.499 nan 8.210 nan 0.000 0.408 227 S N -0.286 115.374 115.700 -0.067 0.000 2.399 227 S HA -0.251 4.219 4.470 0.000 0.000 0.231 227 S C 2.207 176.799 174.600 -0.014 0.000 1.022 227 S CA 1.169 59.353 58.200 -0.028 0.000 0.983 227 S CB -1.183 62.000 63.200 -0.029 0.000 0.803 227 S HN 0.625 nan 8.310 nan 0.000 0.480 228 C N 1.930 121.201 119.300 -0.048 0.000 2.466 228 C HA 0.024 4.484 4.460 0.000 0.000 0.278 228 C C 2.505 177.559 174.990 0.106 0.000 1.288 228 C CA 1.041 60.062 59.018 0.006 0.000 1.722 228 C CB -1.685 26.051 27.740 -0.007 0.000 2.017 228 C HN 0.737 nan 8.230 nan 0.000 0.488 229 H N -0.343 118.735 119.070 0.013 0.000 2.352 229 H HA -0.142 4.414 4.556 0.000 0.000 0.299 229 H C 2.419 177.749 175.328 0.003 0.000 1.097 229 H CA 1.909 57.961 56.048 0.007 0.000 1.311 229 H CB -0.184 29.587 29.762 0.016 0.000 1.377 229 H HN 0.468 nan 8.280 nan 0.000 0.504 230 M N 0.297 119.982 119.600 0.141 0.000 2.229 230 M HA -0.157 4.323 4.480 0.000 0.000 0.264 230 M C 1.388 177.720 176.300 0.052 0.000 1.063 230 M CA 1.143 56.491 55.300 0.080 0.000 1.114 230 M CB 0.068 32.704 32.600 0.061 0.000 1.387 230 M HN 0.225 nan 8.290 nan 0.000 0.420 231 D N -0.165 120.262 120.400 0.046 0.000 2.144 231 D HA -0.105 4.535 4.640 0.000 0.000 0.200 231 D C 2.031 178.344 176.300 0.023 0.000 0.978 231 D CA 1.151 55.168 54.000 0.028 0.000 0.833 231 D CB -0.120 40.692 40.800 0.020 0.000 0.961 231 D HN 0.154 nan 8.370 nan 0.000 0.470 232 V N 1.052 120.985 119.914 0.031 0.000 2.407 232 V HA -0.096 4.024 4.120 0.000 0.000 0.245 232 V C 2.460 178.553 176.094 -0.002 0.000 1.041 232 V CA 1.383 63.689 62.300 0.010 0.000 1.040 232 V CB -0.645 31.183 31.823 0.009 0.000 0.671 232 V HN 0.152 nan 8.190 nan 0.000 0.455 233 A N -0.248 122.576 122.820 0.006 0.000 1.986 233 A HA -0.273 4.048 4.320 0.000 0.000 0.220 233 A C 2.258 179.844 177.584 0.003 0.000 1.171 233 A CA 1.982 54.019 52.037 -0.001 0.000 0.640 233 A CB -0.449 18.559 19.000 0.012 0.000 0.811 233 A HN 0.539 nan 8.150 nan 0.000 0.451 234 K N -0.856 119.549 120.400 0.009 0.000 2.217 234 K HA -0.089 4.232 4.320 0.000 0.000 0.202 234 K C 2.064 178.665 176.600 0.001 0.000 1.051 234 K CA 1.552 57.844 56.287 0.008 0.000 0.952 234 K CB -0.230 32.277 32.500 0.011 0.000 0.736 234 K HN 0.732 nan 8.250 nan 0.000 0.453 235 T N -1.372 113.179 114.554 -0.004 0.000 3.085 235 T HA 0.008 4.358 4.350 0.000 0.000 0.263 235 T C 0.658 175.350 174.700 -0.014 0.000 1.127 235 T CA 0.273 62.368 62.100 -0.009 0.000 1.103 235 T CB 0.072 68.932 68.868 -0.013 0.000 0.921 235 T HN 0.022 nan 8.240 nan 0.000 0.510 236 K N -0.385 120.006 120.400 -0.015 0.000 3.467 236 K HA -0.102 4.218 4.320 0.000 0.000 0.309 236 K C 0.543 177.126 176.600 -0.029 0.000 1.350 236 K CA 0.845 57.121 56.287 -0.019 0.000 0.934 236 K CB -2.533 29.958 32.500 -0.014 0.000 1.312 236 K HN 0.763 nan 8.250 nan 0.000 0.461 237 A N 1.126 123.925 122.820 -0.035 0.000 2.267 237 A HA 0.362 4.682 4.320 0.000 0.000 0.271 237 A C 0.338 177.883 177.584 -0.065 0.000 1.131 237 A CA -0.086 51.921 52.037 -0.049 0.000 0.818 237 A CB 0.229 19.198 19.000 -0.052 0.000 1.118 237 A HN 0.209 nan 8.150 nan 0.000 0.501 238 E N -0.624 119.526 120.200 -0.083 0.000 2.415 238 E HA 0.380 4.730 4.350 0.000 0.000 0.263 238 E C 0.051 176.566 176.600 -0.142 0.000 0.995 238 E CA 0.772 57.105 56.400 -0.110 0.000 0.915 238 E CB 0.432 30.056 29.700 -0.126 0.000 0.951 238 E HN 0.640 nan 8.360 nan 0.000 0.449 239 T N 1.729 116.182 114.554 -0.168 0.000 2.804 239 T HA 0.745 5.095 4.350 0.000 0.000 0.290 239 T C -0.191 174.267 174.700 -0.403 0.000 1.099 239 T CA -0.172 61.784 62.100 -0.240 0.000 1.011 239 T CB 1.016 69.791 68.868 -0.155 0.000 1.291 239 T HN 0.507 nan 8.240 nan 0.000 0.523 240 G N 1.192 109.509 108.800 -0.805 0.000 2.522 240 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 240 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 240 G C -2.725 171.755 174.900 -0.700 0.000 1.210 240 G CA -1.322 43.084 45.100 -1.156 0.000 0.960 240 G HN 0.565 nan 8.290 nan 0.000 0.497 241 P HA 0.304 nan 4.420 nan 0.000 0.274 241 P C 0.226 177.640 177.300 0.189 0.000 1.237 241 P CA -0.351 62.765 63.100 0.027 0.000 0.793 241 P CB 1.683 33.442 31.700 0.098 0.000 0.977 242 V N -0.438 119.559 119.914 0.138 0.000 3.350 242 V HA 0.102 4.222 4.120 0.000 0.000 0.246 242 V C 0.551 176.719 176.094 0.124 0.000 1.363 242 V CA 0.358 62.743 62.300 0.142 0.000 1.162 242 V CB -0.237 31.660 31.823 0.122 0.000 0.947 242 V HN 0.495 nan 8.190 nan 0.000 0.454 243 N N 0.164 118.940 118.700 0.128 0.000 2.482 243 N HA 0.065 4.805 4.740 0.000 0.000 0.260 243 N C 1.102 176.701 175.510 0.148 0.000 1.236 243 N CA 0.413 53.549 53.050 0.144 0.000 0.938 243 N CB 1.292 39.860 38.487 0.134 0.000 1.128 243 N HN 0.250 nan 8.380 nan 0.000 0.448 244 C N 0.651 120.051 119.300 0.167 0.000 2.436 244 C HA -0.129 4.331 4.460 0.000 0.000 0.277 244 C C 2.700 177.835 174.990 0.240 0.000 1.241 244 C CA 0.937 60.093 59.018 0.230 0.000 1.721 244 C CB -1.478 26.396 27.740 0.224 0.000 2.043 244 C HN 0.853 nan 8.230 nan 0.000 0.472 245 A N 1.353 124.282 122.820 0.182 0.000 1.908 245 A HA 0.026 4.346 4.320 0.000 0.000 0.218 245 A C 2.452 180.106 177.584 0.116 0.000 1.181 245 A CA 2.229 54.349 52.037 0.139 0.000 0.627 245 A CB -1.450 17.610 19.000 0.101 0.000 0.818 245 A HN 0.600 nan 8.150 nan 0.000 0.445 246 G N -1.361 107.516 108.800 0.128 0.000 2.503 246 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 246 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 246 G C 1.498 176.528 174.900 0.217 0.000 1.131 246 G CA 1.486 46.678 45.100 0.152 0.000 0.756 246 G HN 0.544 nan 8.290 nan 0.000 0.572 247 C N -1.805 117.577 119.300 0.136 0.000 2.609 247 C HA 0.320 4.780 4.460 0.000 0.000 0.305 247 C C 2.005 176.935 174.990 -0.101 0.000 1.319 247 C CA 0.097 59.151 59.018 0.061 0.000 1.793 247 C CB -0.375 27.286 27.740 -0.132 0.000 2.260 247 C HN 0.516 nan 8.230 nan 0.000 0.535 248 H N -0.065 119.003 119.070 -0.002 0.000 2.652 248 H HA 0.371 4.927 4.556 0.000 0.000 0.274 248 H C 0.842 176.045 175.328 -0.209 0.000 1.021 248 H CA 0.483 56.386 56.048 -0.241 0.000 1.187 248 H CB 0.170 29.736 29.762 -0.327 0.000 1.505 248 H HN 0.360 nan 8.280 nan 0.000 0.530 249 A N 2.248 125.072 122.820 0.007 0.000 2.328 249 A HA 0.318 4.638 4.320 0.000 0.000 0.284 249 A C -1.414 176.115 177.584 -0.092 0.000 1.160 249 A CA -1.298 50.726 52.037 -0.021 0.000 0.818 249 A CB 0.880 19.885 19.000 0.009 0.000 1.087 249 A HN -0.047 nan 8.150 nan 0.000 0.504 250 P HA -0.195 nan 4.420 nan 0.000 0.215 250 P C 0.785 177.999 177.300 -0.142 0.000 1.157 250 P CA 1.653 64.687 63.100 -0.109 0.000 0.874 250 P CB 0.188 31.851 31.700 -0.062 0.000 0.790 251 E N -0.012 120.125 120.200 -0.105 0.000 2.110 251 E HA -0.134 4.216 4.350 0.000 0.000 0.193 251 E C 2.142 178.642 176.600 -0.166 0.000 0.988 251 E CA 1.535 57.870 56.400 -0.108 0.000 0.804 251 E CB -1.295 28.369 29.700 -0.061 0.000 0.745 251 E HN 0.202 nan 8.360 nan 0.000 0.458 252 A N 0.985 123.696 122.820 -0.181 0.000 1.898 252 A HA -0.239 4.081 4.320 0.000 0.000 0.216 252 A C 2.115 179.288 177.584 -0.685 0.000 1.181 252 A CA 1.476 53.365 52.037 -0.246 0.000 0.620 252 A CB -0.455 18.482 19.000 -0.105 0.000 0.819 252 A HN 0.205 nan 8.150 nan 0.000 0.442 253 Q N -0.729 118.594 119.800 -0.794 0.000 2.170 253 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 253 Q C 2.271 177.811 176.000 -0.767 0.000 0.976 253 Q CA 1.157 56.230 55.803 -1.217 0.000 0.858 253 Q CB -0.352 28.081 28.738 -0.509 0.000 0.907 253 Q HN 0.686 nan 8.270 nan 0.000 0.433 254 A N 0.918 123.490 122.820 -0.413 0.000 2.121 254 A HA -0.146 4.174 4.320 0.000 0.000 0.218 254 A C 1.819 179.288 177.584 -0.190 0.000 1.154 254 A CA 1.061 52.962 52.037 -0.227 0.000 0.679 254 A CB -0.086 18.827 19.000 -0.144 0.000 0.795 254 A HN 0.108 nan 8.150 nan 0.000 0.458 255 K N -1.246 118.997 120.400 -0.261 0.000 2.379 255 K HA 0.140 4.460 4.320 0.000 0.000 0.194 255 K C -0.767 175.846 176.600 0.020 0.000 1.031 255 K CA -0.407 55.812 56.287 -0.113 0.000 1.037 255 K CB 0.072 32.518 32.500 -0.090 0.000 0.824 255 K HN 0.385 nan 8.250 nan 0.000 0.516 256 F N 3.302 123.235 119.950 -0.027 0.000 2.602 256 F HA -0.014 4.513 4.527 0.000 0.000 0.385 256 F C 0.513 176.292 175.800 -0.035 0.000 1.063 256 F CA -0.420 57.558 58.000 -0.036 0.000 1.233 256 F CB -0.178 38.802 39.000 -0.034 0.000 1.067 256 F HN -0.181 nan 8.300 nan 0.000 0.564 257 K N 2.457 122.946 120.400 0.149 0.000 2.484 257 K HA 0.267 4.587 4.320 0.000 0.000 0.280 257 K C -0.607 176.027 176.600 0.057 0.000 1.013 257 K CA -0.234 56.090 56.287 0.061 0.000 1.029 257 K CB 0.299 32.805 32.500 0.011 0.000 0.902 257 K HN 0.297 nan 8.250 nan 0.000 0.481 258 V N 3.987 123.931 119.914 0.049 0.000 2.417 258 V HA 0.161 4.281 4.120 0.000 0.000 0.291 258 V C -0.159 175.961 176.094 0.042 0.000 1.024 258 V CA -0.961 61.370 62.300 0.050 0.000 0.861 258 V CB 1.763 33.617 31.823 0.050 0.000 0.985 258 V HN 0.513 nan 8.190 nan 0.000 0.436 259 V N 6.553 126.501 119.914 0.057 0.000 2.394 259 V HA 0.417 4.537 4.120 0.000 0.000 0.282 259 V C 0.975 177.110 176.094 0.069 0.000 1.031 259 V CA -0.343 62.004 62.300 0.078 0.000 0.881 259 V CB 1.503 33.413 31.823 0.146 0.000 0.982 259 V HN 0.821 nan 8.190 nan 0.000 0.451 260 R N 1.793 122.320 120.500 0.045 0.000 2.225 260 R HA 0.115 4.455 4.340 0.000 0.000 0.194 260 R C 0.044 176.342 176.300 -0.003 0.000 0.957 260 R CA 0.144 56.256 56.100 0.021 0.000 1.042 260 R CB 0.462 30.770 30.300 0.013 0.000 1.004 260 R HN 0.686 nan 8.270 nan 0.000 0.509 261 E N 1.468 121.668 120.200 0.001 0.000 1.972 261 E HA 0.086 4.436 4.350 0.000 0.000 0.292 261 E C -1.044 175.478 176.600 -0.130 0.000 1.193 261 E CA 0.046 56.425 56.400 -0.034 0.000 1.228 261 E CB 0.624 30.324 29.700 -0.000 0.000 1.167 261 E HN -0.094 nan 8.360 nan 0.000 0.479 262 V N 4.011 123.815 119.914 -0.183 0.000 2.370 262 V HA 0.307 4.427 4.120 0.000 0.000 0.283 262 V C -1.348 174.543 176.094 -0.339 0.000 1.023 262 V CA -1.683 60.381 62.300 -0.393 0.000 0.857 262 V CB 1.029 32.726 31.823 -0.209 0.000 0.985 262 V HN 0.501 nan 8.190 nan 0.000 0.443 263 P HA 0.257 nan 4.420 nan 0.000 0.286 263 P C -0.271 176.944 177.300 -0.142 0.000 1.293 263 P CA -0.757 62.203 63.100 -0.232 0.000 0.770 263 P CB 0.891 32.467 31.700 -0.208 0.000 1.206 264 R N -0.200 120.261 120.500 -0.064 0.000 2.594 264 R HA 0.229 4.569 4.340 0.000 0.000 0.272 264 R C -0.277 176.027 176.300 0.006 0.000 1.074 264 R CA -0.669 55.420 56.100 -0.019 0.000 1.105 264 R CB -0.015 30.287 30.300 0.004 0.000 1.008 264 R HN 0.325 nan 8.270 nan 0.000 0.472 265 L N 3.641 124.880 121.223 0.026 0.000 2.313 265 L HA 0.107 4.447 4.340 0.000 0.000 0.282 265 L C -0.641 176.263 176.870 0.056 0.000 1.092 265 L CA 0.253 55.126 54.840 0.054 0.000 0.831 265 L CB 0.896 42.970 42.059 0.024 0.000 1.159 265 L HN 0.492 nan 8.230 nan 0.000 0.442 266 D N 4.751 125.195 120.400 0.074 0.000 2.468 266 D HA 0.152 4.792 4.640 0.000 0.000 0.218 266 D C 0.453 176.794 176.300 0.067 0.000 1.155 266 D CA 0.192 54.231 54.000 0.065 0.000 0.924 266 D CB 0.276 41.120 40.800 0.073 0.000 1.029 266 D HN 0.528 nan 8.370 nan 0.000 0.515 267 R N 2.258 122.780 120.500 0.037 0.000 2.577 267 R HA 0.226 4.566 4.340 0.000 0.000 0.344 267 R C 0.942 177.233 176.300 -0.014 0.000 1.037 267 R CA 0.354 56.462 56.100 0.013 0.000 1.102 267 R CB 0.205 30.495 30.300 -0.015 0.000 1.313 267 R HN 0.590 nan 8.270 nan 0.000 0.561 268 G N 2.152 110.949 108.800 -0.006 0.000 2.179 268 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 268 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 268 G C -0.160 174.711 174.900 -0.048 0.000 1.010 268 G CA 0.550 45.636 45.100 -0.024 0.000 0.736 268 G HN 0.430 nan 8.290 nan 0.000 0.513 269 Q N 0.660 120.428 119.800 -0.052 0.000 2.394 269 Q HA 0.391 4.731 4.340 0.000 0.000 0.303 269 Q C -1.484 174.444 176.000 -0.119 0.000 1.117 269 Q CA -0.025 55.710 55.803 -0.113 0.000 0.966 269 Q CB 0.124 28.822 28.738 -0.067 0.000 1.275 269 Q HN 0.435 nan 8.270 nan 0.000 0.429 270 P HA 0.045 nan 4.420 nan 0.000 0.274 270 P C -0.566 176.701 177.300 -0.055 0.000 1.237 270 P CA -0.264 62.770 63.100 -0.111 0.000 0.793 270 P CB 0.771 32.404 31.700 -0.113 0.000 0.977 271 D N -0.362 120.041 120.400 0.005 0.000 2.249 271 D HA 0.166 4.806 4.640 0.000 0.000 0.205 271 D C 0.538 176.875 176.300 0.061 0.000 0.962 271 D CA 0.947 54.973 54.000 0.045 0.000 0.860 271 D CB 0.102 40.917 40.800 0.025 0.000 0.955 271 D HN 0.475 nan 8.370 nan 0.000 0.505 272 A N -0.066 122.785 122.820 0.052 0.000 2.422 272 A HA 0.768 5.088 4.320 0.000 0.000 0.302 272 A C -1.129 176.513 177.584 0.096 0.000 1.041 272 A CA -0.523 51.554 52.037 0.067 0.000 0.708 272 A CB 1.842 20.868 19.000 0.043 0.000 1.257 272 A HN 0.042 nan 8.150 nan 0.000 0.414 273 A N 1.294 124.219 122.820 0.175 0.000 2.365 273 A HA 0.729 5.049 4.320 0.000 0.000 0.318 273 A C -1.182 176.488 177.584 0.143 0.000 1.091 273 A CA -0.495 51.647 52.037 0.176 0.000 0.763 273 A CB 1.176 20.352 19.000 0.293 0.000 1.248 273 A HN 1.679 nan 8.150 nan 0.000 0.442 274 L N 3.695 124.964 121.223 0.076 0.000 2.277 274 L HA 0.570 4.910 4.340 0.000 0.000 0.284 274 L C -0.851 176.032 176.870 0.022 0.000 1.028 274 L CA -0.221 54.643 54.840 0.041 0.000 0.835 274 L CB 0.199 42.260 42.059 0.004 0.000 1.215 274 L HN 0.545 nan 8.230 nan 0.000 0.425 275 I N 6.005 126.584 120.570 0.015 0.000 2.342 275 I HA 0.340 4.510 4.170 0.000 0.000 0.291 275 I C -0.449 175.666 176.117 -0.004 0.000 1.010 275 I CA -0.404 60.889 61.300 -0.012 0.000 1.308 275 I CB 0.944 38.906 38.000 -0.064 0.000 1.400 275 I HN 0.463 nan 8.210 nan 0.000 0.488 276 L N 7.547 128.769 121.223 -0.002 0.000 2.381 276 L HA 0.460 4.800 4.340 0.000 0.000 0.268 276 L C -2.130 174.751 176.870 0.017 0.000 0.997 276 L CA -1.707 53.134 54.840 0.002 0.000 0.818 276 L CB 2.420 44.467 42.059 -0.019 0.000 1.310 276 L HN 0.395 nan 8.230 nan 0.000 0.416 277 P HA 0.046 nan 4.420 nan 0.000 0.231 277 P C -0.149 177.165 177.300 0.022 0.000 1.756 277 P CA -0.141 62.979 63.100 0.033 0.000 0.990 277 P CB -0.227 31.494 31.700 0.035 0.000 1.973 278 V N 4.960 124.886 119.914 0.020 0.000 2.506 278 V HA -0.073 4.047 4.120 0.000 0.000 0.296 278 V C -0.482 175.626 176.094 0.024 0.000 1.004 278 V CA -0.189 62.120 62.300 0.016 0.000 1.150 278 V CB 0.133 31.964 31.823 0.014 0.000 0.911 278 V HN 0.332 nan 8.190 nan 0.000 0.476 279 P HA 0.061 nan 4.420 nan 0.000 0.217 279 P C 0.692 178.012 177.300 0.032 0.000 1.151 279 P CA 1.582 64.697 63.100 0.025 0.000 0.828 279 P CB 0.290 32.000 31.700 0.018 0.000 0.788 280 G N -0.381 108.435 108.800 0.027 0.000 2.576 280 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 280 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 280 G C -1.175 173.740 174.900 0.025 0.000 1.242 280 G CA -0.875 44.243 45.100 0.030 0.000 0.819 280 G HN 0.171 nan 8.290 nan 0.000 0.655 281 K N 0.983 121.397 120.400 0.022 0.000 2.379 281 K HA 0.327 4.647 4.320 0.000 0.000 0.284 281 K C 0.600 177.215 176.600 0.026 0.000 1.044 281 K CA 0.839 57.138 56.287 0.019 0.000 0.974 281 K CB 0.069 32.577 32.500 0.013 0.000 0.962 281 K HN 0.618 nan 8.250 nan 0.000 0.474 282 D N 0.748 121.160 120.400 0.020 0.000 3.077 282 D HA -0.224 4.416 4.640 0.000 0.000 0.217 282 D C -0.462 175.851 176.300 0.023 0.000 1.162 282 D CA 1.172 55.184 54.000 0.020 0.000 0.943 282 D CB -0.775 40.037 40.800 0.020 0.000 1.122 282 D HN 0.683 nan 8.370 nan 0.000 0.413 283 A N 0.459 123.295 122.820 0.027 0.000 2.511 283 A HA 0.453 4.773 4.320 0.000 0.000 0.242 283 A C -1.198 176.396 177.584 0.017 0.000 1.069 283 A CA -0.553 51.500 52.037 0.028 0.000 0.763 283 A CB 0.298 19.318 19.000 0.034 0.000 1.001 283 A HN 0.111 nan 8.150 nan 0.000 0.498 284 P HA 0.216 nan 4.420 nan 0.000 0.279 284 P C 0.483 177.786 177.300 0.007 0.000 1.282 284 P CA -0.578 62.525 63.100 0.006 0.000 0.788 284 P CB 0.484 32.185 31.700 0.001 0.000 1.139 285 R N -0.288 120.214 120.500 0.004 0.000 2.189 285 R HA -0.114 4.226 4.340 0.000 0.000 0.223 285 R C 1.503 177.804 176.300 0.002 0.000 1.092 285 R CA 1.220 57.322 56.100 0.003 0.000 0.989 285 R CB -0.942 29.359 30.300 0.002 0.000 0.876 285 R HN 0.254 nan 8.270 nan 0.000 0.457 286 E N 0.824 121.024 120.200 0.001 0.000 2.147 286 E HA -0.143 4.207 4.350 0.000 0.000 0.199 286 E C 1.275 177.877 176.600 0.003 0.000 1.005 286 E CA 1.519 57.919 56.400 -0.001 0.000 0.810 286 E CB -0.010 29.689 29.700 -0.002 0.000 0.736 286 E HN 0.309 nan 8.360 nan 0.000 0.460 287 M N 0.290 119.895 119.600 0.008 0.000 2.453 287 M HA 0.137 4.617 4.480 0.000 0.000 0.239 287 M C 0.367 176.676 176.300 0.015 0.000 1.151 287 M CA 0.141 55.450 55.300 0.015 0.000 0.989 287 M CB -0.092 32.523 32.600 0.024 0.000 1.548 287 M HN -0.098 nan 8.290 nan 0.000 0.479 288 K N 0.557 120.962 120.400 0.009 0.000 2.138 288 K HA 0.350 4.670 4.320 0.000 0.000 0.251 288 K C 0.492 177.095 176.600 0.006 0.000 1.015 288 K CA -0.101 56.190 56.287 0.007 0.000 0.917 288 K CB 0.875 33.378 32.500 0.005 0.000 1.021 288 K HN 0.271 nan 8.250 nan 0.000 0.485 289 G N 0.793 109.597 108.800 0.006 0.000 2.313 289 G HA2 0.002 3.962 3.960 0.000 0.000 0.250 289 G HA3 0.002 3.962 3.960 0.000 0.000 0.250 289 G C 0.476 175.373 174.900 -0.005 0.000 1.281 289 G CA -0.191 44.912 45.100 0.005 0.000 0.917 289 G HN 0.634 nan 8.290 nan 0.000 0.501 290 T N 2.634 117.178 114.554 -0.017 0.000 3.045 290 T HA 0.171 4.521 4.350 0.000 0.000 0.239 290 T C 1.363 176.031 174.700 -0.053 0.000 1.008 290 T CA 0.327 62.406 62.100 -0.035 0.000 1.143 290 T CB -0.030 68.809 68.868 -0.049 0.000 0.894 290 T HN 0.293 nan 8.240 nan 0.000 0.451 291 M N 1.493 121.045 119.600 -0.080 0.000 2.494 291 M HA 0.413 4.893 4.480 0.000 0.000 0.300 291 M C 0.128 176.417 176.300 -0.017 0.000 1.189 291 M CA -0.439 54.777 55.300 -0.141 0.000 0.982 291 M CB 0.941 33.278 32.600 -0.437 0.000 1.534 291 M HN -0.053 nan 8.290 nan 0.000 0.488 292 K N 0.997 121.417 120.400 0.033 0.000 2.276 292 K HA 0.190 4.510 4.320 0.000 0.000 0.259 292 K C -2.216 174.519 176.600 0.224 0.000 1.001 292 K CA -1.086 55.271 56.287 0.116 0.000 0.927 292 K CB -0.048 32.523 32.500 0.118 0.000 0.969 292 K HN 0.289 nan 8.250 nan 0.000 0.490 293 P HA 0.104 nan 4.420 nan 0.000 0.277 293 P C -1.092 176.254 177.300 0.076 0.000 1.276 293 P CA -0.465 62.695 63.100 0.100 0.000 0.788 293 P CB 0.560 32.276 31.700 0.027 0.000 1.114 294 V N -0.505 119.420 119.914 0.018 0.000 2.524 294 V HA 0.558 4.678 4.120 0.000 0.000 0.297 294 V C 0.000 176.113 176.094 0.031 0.000 1.035 294 V CA -0.971 61.312 62.300 -0.028 0.000 0.867 294 V CB 1.092 32.831 31.823 -0.142 0.000 1.004 294 V HN 0.681 nan 8.190 nan 0.000 0.426 295 A N 4.761 127.614 122.820 0.054 0.000 2.354 295 A HA 0.797 5.118 4.320 0.000 0.000 0.269 295 A C -0.991 176.695 177.584 0.170 0.000 1.109 295 A CA -0.059 52.034 52.037 0.094 0.000 0.800 295 A CB 0.414 19.454 19.000 0.066 0.000 1.045 295 A HN 0.895 nan 8.150 nan 0.000 0.489 296 F N 1.690 121.645 119.950 0.009 0.000 2.529 296 F HA 0.381 4.908 4.527 0.000 0.000 0.320 296 F C -0.564 175.273 175.800 0.062 0.000 1.118 296 F CA -1.185 56.817 58.000 0.003 0.000 0.915 296 F CB 1.872 40.848 39.000 -0.040 0.000 1.161 296 F HN 0.528 nan 8.300 nan 0.000 0.445 297 D N 5.047 125.169 120.400 -0.462 0.000 2.435 297 D HA 0.035 4.675 4.640 0.000 0.000 0.230 297 D C 1.158 177.098 176.300 -0.601 0.000 1.215 297 D CA 0.522 54.315 54.000 -0.346 0.000 0.947 297 D CB 0.013 40.725 40.800 -0.146 0.000 1.048 297 D HN 0.699 nan 8.370 nan 0.000 0.512 298 H N 3.305 122.093 119.070 -0.469 0.000 2.326 298 H HA -0.060 4.496 4.556 0.000 0.000 0.301 298 H C 1.732 176.995 175.328 -0.108 0.000 1.081 298 H CA 1.093 56.974 56.048 -0.279 0.000 1.334 298 H CB 0.658 30.436 29.762 0.027 0.000 1.385 298 H HN 0.344 nan 8.280 nan 0.000 0.504 299 K N 0.266 120.701 120.400 0.058 0.000 2.044 299 K HA -0.172 4.148 4.320 0.000 0.000 0.210 299 K C 2.269 178.850 176.600 -0.030 0.000 1.049 299 K CA 1.277 57.584 56.287 0.034 0.000 0.927 299 K CB -0.131 32.381 32.500 0.019 0.000 0.713 299 K HN 0.241 nan 8.250 nan 0.000 0.443 300 A N 0.672 123.446 122.820 -0.077 0.000 1.851 300 A HA -0.213 4.107 4.320 0.000 0.000 0.216 300 A C 1.818 179.311 177.584 -0.152 0.000 1.195 300 A CA 1.920 53.885 52.037 -0.121 0.000 0.622 300 A CB -1.026 17.879 19.000 -0.158 0.000 0.831 300 A HN 0.424 nan 8.150 nan 0.000 0.444 301 H N -0.318 118.612 119.070 -0.234 0.000 2.422 301 H HA -0.086 4.470 4.556 0.000 0.000 0.298 301 H C 2.049 177.307 175.328 -0.116 0.000 1.098 301 H CA 1.693 57.637 56.048 -0.173 0.000 1.315 301 H CB -0.090 29.548 29.762 -0.206 0.000 1.382 301 H HN 0.667 nan 8.280 nan 0.000 0.523 302 E N -0.116 120.070 120.200 -0.023 0.000 2.085 302 E HA -0.164 4.186 4.350 0.000 0.000 0.194 302 E C 2.271 178.872 176.600 0.001 0.000 0.994 302 E CA 0.877 57.278 56.400 0.002 0.000 0.801 302 E CB -0.073 29.653 29.700 0.044 0.000 0.743 302 E HN 0.540 nan 8.360 nan 0.000 0.453 303 A N 0.748 123.555 122.820 -0.022 0.000 2.119 303 A HA -0.091 4.229 4.320 0.000 0.000 0.217 303 A C 1.738 179.300 177.584 -0.037 0.000 1.153 303 A CA 0.867 52.886 52.037 -0.030 0.000 0.692 303 A CB 0.078 19.053 19.000 -0.042 0.000 0.799 303 A HN -0.050 nan 8.150 nan 0.000 0.458 304 K N -0.287 120.084 120.400 -0.048 0.000 2.352 304 K HA 0.325 4.645 4.320 0.000 0.000 0.194 304 K C 0.863 177.456 176.600 -0.013 0.000 1.038 304 K CA 0.750 57.007 56.287 -0.050 0.000 1.023 304 K CB -0.229 32.209 32.500 -0.104 0.000 0.840 304 K HN 0.408 nan 8.250 nan 0.000 0.519 305 A N 1.353 124.179 122.820 0.010 0.000 2.271 305 A HA 0.256 4.576 4.320 0.000 0.000 0.288 305 A C 0.767 178.368 177.584 0.029 0.000 1.094 305 A CA -0.391 51.663 52.037 0.029 0.000 0.828 305 A CB 0.396 19.423 19.000 0.046 0.000 1.091 305 A HN 0.119 nan 8.150 nan 0.000 0.493 306 N N -0.455 118.268 118.700 0.038 0.000 2.353 306 N HA 0.037 4.777 4.740 0.000 0.000 0.185 306 N C -0.861 174.686 175.510 0.061 0.000 1.098 306 N CA 1.051 54.129 53.050 0.046 0.000 0.872 306 N CB 0.205 38.721 38.487 0.048 0.000 0.970 306 N HN 0.865 nan 8.380 nan 0.000 0.467 307 D N -2.953 117.485 120.400 0.063 0.000 2.809 307 D HA 0.097 4.737 4.640 0.000 0.000 0.336 307 D C 0.218 176.568 176.300 0.085 0.000 1.367 307 D CA -0.589 53.455 54.000 0.072 0.000 0.815 307 D CB 0.289 41.143 40.800 0.089 0.000 1.381 307 D HN -0.170 nan 8.370 nan 0.000 0.471 308 C N -0.835 118.529 119.300 0.105 0.000 2.504 308 C HA 0.230 4.690 4.460 0.000 0.000 0.279 308 C C 2.351 177.457 174.990 0.194 0.000 1.358 308 C CA 0.050 59.179 59.018 0.185 0.000 1.747 308 C CB -1.017 26.848 27.740 0.209 0.000 2.037 308 C HN 0.486 nan 8.230 nan 0.000 0.503 309 R N 1.347 121.933 120.500 0.144 0.000 2.103 309 R HA -0.156 4.184 4.340 0.000 0.000 0.242 309 R C 2.189 178.559 176.300 0.116 0.000 1.142 309 R CA 1.980 58.164 56.100 0.139 0.000 0.960 309 R CB -0.867 29.500 30.300 0.111 0.000 0.858 309 R HN 0.504 nan 8.270 nan 0.000 0.439 310 T N -0.085 114.515 114.554 0.077 0.000 2.751 310 T HA -0.240 4.110 4.350 0.000 0.000 0.268 310 T C 1.825 176.524 174.700 -0.002 0.000 1.045 310 T CA 1.556 63.678 62.100 0.037 0.000 1.142 310 T CB -0.187 68.696 68.868 0.025 0.000 0.851 310 T HN 0.434 nan 8.240 nan 0.000 0.474 311 C N -0.700 118.582 119.300 -0.031 0.000 2.393 311 C HA 0.154 4.614 4.460 0.000 0.000 0.332 311 C C 1.311 176.255 174.990 -0.077 0.000 1.423 311 C CA -0.622 58.307 59.018 -0.148 0.000 2.097 311 C CB -0.573 26.975 27.740 -0.320 0.000 2.274 311 C HN 0.521 nan 8.230 nan 0.000 0.570 312 H N 2.299 121.441 119.070 0.121 0.000 2.970 312 H HA 0.058 4.614 4.556 0.000 0.000 0.226 312 H C 1.238 176.629 175.328 0.103 0.000 1.909 312 H CA 0.464 56.578 56.048 0.109 0.000 1.388 312 H CB -0.707 29.095 29.762 0.066 0.000 1.773 312 H HN 0.801 nan 8.280 nan 0.000 0.559 313 H N -1.843 117.276 119.070 0.082 0.000 2.423 313 H HA -0.060 4.496 4.556 0.000 0.000 0.297 313 H C 1.343 176.705 175.328 0.057 0.000 1.075 313 H CA 0.904 56.988 56.048 0.060 0.000 1.342 313 H CB 0.088 29.874 29.762 0.039 0.000 1.395 313 H HN 0.161 nan 8.280 nan 0.000 0.530 314 V N -0.611 119.071 119.914 -0.388 0.000 2.490 314 V HA 0.173 4.293 4.120 0.000 0.000 0.238 314 V C 1.088 177.119 176.094 -0.105 0.000 1.056 314 V CA 0.726 62.883 62.300 -0.239 0.000 1.075 314 V CB -0.020 31.611 31.823 -0.320 0.000 0.746 314 V HN 0.224 nan 8.190 nan 0.000 0.479 315 R N -0.906 119.540 120.500 -0.089 0.000 2.698 315 R HA 0.529 4.869 4.340 0.000 0.000 0.275 315 R C -1.404 174.892 176.300 -0.007 0.000 1.001 315 R CA -0.727 55.346 56.100 -0.045 0.000 0.896 315 R CB 2.189 32.445 30.300 -0.073 0.000 1.218 315 R HN 0.206 nan 8.270 nan 0.000 0.462 316 I N 3.243 123.756 120.570 -0.095 0.000 2.421 316 I HA 0.105 4.275 4.170 0.000 0.000 0.291 316 I C 0.020 176.013 176.117 -0.207 0.000 1.089 316 I CA 0.936 62.042 61.300 -0.324 0.000 1.354 316 I CB 0.329 38.120 38.000 -0.348 0.000 1.413 316 I HN 0.524 nan 8.210 nan 0.000 0.513 317 D N 2.970 123.279 120.400 -0.151 0.000 2.865 317 D HA 0.151 4.791 4.640 0.000 0.000 0.343 317 D C -0.654 175.668 176.300 0.035 0.000 1.372 317 D CA -0.256 53.710 54.000 -0.056 0.000 0.862 317 D CB 1.369 42.150 40.800 -0.032 0.000 1.425 317 D HN 0.407 nan 8.370 nan 0.000 0.501 318 T N -1.141 113.431 114.554 0.030 0.000 2.795 318 T HA 0.156 4.506 4.350 0.000 0.000 0.314 318 T C 1.660 176.413 174.700 0.089 0.000 1.069 318 T CA -0.211 61.925 62.100 0.060 0.000 1.071 318 T CB 0.284 69.166 68.868 0.025 0.000 0.988 318 T HN 0.483 nan 8.240 nan 0.000 0.543 319 C N 1.033 120.387 119.300 0.090 0.000 2.446 319 C HA 0.005 4.465 4.460 0.000 0.000 0.279 319 C C 3.028 178.087 174.990 0.115 0.000 1.366 319 C CA 0.721 59.817 59.018 0.130 0.000 1.763 319 C CB -1.735 26.059 27.740 0.089 0.000 1.929 319 C HN 1.083 nan 8.230 nan 0.000 0.509 320 T N -0.244 114.348 114.554 0.064 0.000 3.072 320 T HA 0.069 4.419 4.350 0.000 0.000 0.266 320 T C 1.841 176.547 174.700 0.011 0.000 1.127 320 T CA 1.107 63.236 62.100 0.049 0.000 1.107 320 T CB -0.295 68.593 68.868 0.034 0.000 0.910 320 T HN 0.493 nan 8.240 nan 0.000 0.513 321 A N 0.512 123.328 122.820 -0.007 0.000 1.978 321 A HA -0.054 4.266 4.320 0.000 0.000 0.220 321 A C 2.485 180.023 177.584 -0.078 0.000 1.170 321 A CA 1.635 53.649 52.037 -0.038 0.000 0.636 321 A CB -1.088 17.886 19.000 -0.042 0.000 0.810 321 A HN 0.748 nan 8.150 nan 0.000 0.448 322 C N -3.016 116.213 119.300 -0.118 0.000 2.426 322 C HA 0.247 4.707 4.460 0.000 0.000 0.436 322 C C 0.949 175.805 174.990 -0.224 0.000 1.380 322 C CA -0.530 58.351 59.018 -0.228 0.000 2.446 322 C CB -0.754 26.773 27.740 -0.355 0.000 2.794 322 C HN 0.603 nan 8.230 nan 0.000 0.559 323 H N 3.184 122.248 119.070 -0.009 0.000 2.998 323 H HA 0.173 4.729 4.556 0.000 0.000 0.241 323 H C 0.725 176.061 175.328 0.013 0.000 1.852 323 H CA 0.416 56.469 56.048 0.008 0.000 1.419 323 H CB -0.444 29.328 29.762 0.017 0.000 1.793 323 H HN 0.575 nan 8.280 nan 0.000 0.553 324 T N -2.685 111.921 114.554 0.088 0.000 2.667 324 T HA 0.055 4.405 4.350 0.000 0.000 0.305 324 T C 1.916 176.672 174.700 0.093 0.000 1.022 324 T CA -0.660 61.483 62.100 0.073 0.000 0.995 324 T CB 0.805 69.704 68.868 0.051 0.000 1.026 324 T HN 0.120 nan 8.240 nan 0.000 0.527 325 V N 1.034 120.991 119.914 0.072 0.000 2.626 325 V HA -0.103 4.017 4.120 0.000 0.000 0.252 325 V C 2.727 178.867 176.094 0.076 0.000 1.067 325 V CA 1.779 64.119 62.300 0.067 0.000 1.081 325 V CB -1.251 30.600 31.823 0.046 0.000 0.686 325 V HN 0.825 nan 8.190 nan 0.000 0.468 326 N N 0.310 119.060 118.700 0.083 0.000 2.300 326 N HA 0.105 4.845 4.740 0.000 0.000 0.179 326 N C 0.951 176.566 175.510 0.175 0.000 1.016 326 N CA 1.202 54.315 53.050 0.104 0.000 0.876 326 N CB 0.188 38.734 38.487 0.098 0.000 0.979 326 N HN 0.607 nan 8.380 nan 0.000 0.432 327 G N -1.011 107.894 108.800 0.175 0.000 2.722 327 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 327 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 327 G C -0.722 174.299 174.900 0.202 0.000 1.282 327 G CA -0.111 45.117 45.100 0.214 0.000 0.817 327 G HN 0.263 nan 8.290 nan 0.000 0.605 328 T N 1.055 115.514 114.554 -0.157 0.000 2.930 328 T HA 0.743 5.093 4.350 0.000 0.000 0.290 328 T C 1.766 175.796 174.700 -1.117 0.000 1.052 328 T CA 0.554 62.413 62.100 -0.403 0.000 1.017 328 T CB 1.736 70.465 68.868 -0.231 0.000 1.137 328 T HN 1.808 nan 8.240 nan 0.000 0.511 329 A N 1.091 123.281 122.820 -1.050 0.000 1.865 329 A HA -0.134 4.187 4.320 0.000 0.000 0.217 329 A C 1.839 179.132 177.584 -0.486 0.000 1.191 329 A CA 2.177 53.710 52.037 -0.840 0.000 0.623 329 A CB -0.916 17.885 19.000 -0.332 0.000 0.826 329 A HN 0.851 nan 8.150 nan 0.000 0.444 330 D N -0.171 120.023 120.400 -0.343 0.000 2.220 330 D HA -0.146 4.495 4.640 0.000 0.000 0.198 330 D C 2.012 178.146 176.300 -0.278 0.000 1.001 330 D CA 1.870 55.718 54.000 -0.254 0.000 0.875 330 D CB -0.144 40.529 40.800 -0.212 0.000 0.921 330 D HN 0.604 nan 8.370 nan 0.000 0.454 331 S N -1.297 114.192 115.700 -0.353 0.000 2.568 331 S HA 0.177 4.647 4.470 0.000 0.000 0.232 331 S C 0.579 175.066 174.600 -0.188 0.000 0.975 331 S CA -0.430 57.575 58.200 -0.325 0.000 0.949 331 S CB 0.122 63.029 63.200 -0.488 0.000 0.829 331 S HN 0.137 nan 8.310 nan 0.000 0.479 332 K N 0.423 120.674 120.400 -0.249 0.000 3.088 332 K HA -0.218 4.102 4.320 0.000 0.000 0.273 332 K C -0.620 176.000 176.600 0.034 0.000 1.111 332 K CA 0.740 56.960 56.287 -0.112 0.000 0.803 332 K CB -2.383 30.121 32.500 0.007 0.000 1.226 332 K HN 0.555 nan 8.250 nan 0.000 0.485 333 F N -3.039 116.922 119.950 0.019 0.000 3.057 333 F HA -0.260 4.267 4.527 0.000 0.000 0.287 333 F C 0.358 176.199 175.800 0.068 0.000 0.834 333 F CA 0.466 58.486 58.000 0.033 0.000 1.147 333 F CB -1.577 37.435 39.000 0.021 0.000 1.245 333 F HN -0.056 nan 8.300 nan 0.000 0.509 334 V N 1.484 121.519 119.914 0.201 0.000 2.470 334 V HA 0.073 4.193 4.120 0.000 0.000 0.276 334 V C 0.759 177.035 176.094 0.302 0.000 1.040 334 V CA -0.089 62.354 62.300 0.237 0.000 1.008 334 V CB 1.248 33.245 31.823 0.290 0.000 0.990 334 V HN 0.183 nan 8.190 nan 0.000 0.477 335 Q N 2.247 122.161 119.800 0.190 0.000 2.317 335 Q HA 0.197 4.537 4.340 0.000 0.000 0.229 335 Q C 1.023 177.094 176.000 0.118 0.000 0.984 335 Q CA -0.802 55.096 55.803 0.160 0.000 0.911 335 Q CB 0.952 29.754 28.738 0.106 0.000 1.217 335 Q HN 0.609 nan 8.270 nan 0.000 0.501 336 L N 1.561 122.851 121.223 0.111 0.000 1.990 336 L HA -0.277 4.063 4.340 0.000 0.000 0.213 336 L C 2.067 178.963 176.870 0.044 0.000 1.072 336 L CA 2.127 57.009 54.840 0.070 0.000 0.755 336 L CB -0.630 41.479 42.059 0.083 0.000 0.889 336 L HN 0.825 nan 8.230 nan 0.000 0.432 337 E N -0.752 119.501 120.200 0.088 0.000 2.097 337 E HA -0.306 4.044 4.350 0.000 0.000 0.196 337 E C 2.290 178.991 176.600 0.168 0.000 1.000 337 E CA 1.622 58.121 56.400 0.165 0.000 0.804 337 E CB -0.107 29.616 29.700 0.038 0.000 0.740 337 E HN 0.509 nan 8.360 nan 0.000 0.454 338 K N -0.118 120.307 120.400 0.042 0.000 2.002 338 K HA -0.146 4.174 4.320 0.000 0.000 0.209 338 K C 2.121 178.652 176.600 -0.115 0.000 1.048 338 K CA 1.084 57.365 56.287 -0.010 0.000 0.930 338 K CB -0.220 32.274 32.500 -0.011 0.000 0.714 338 K HN 0.149 nan 8.250 nan 0.000 0.438 339 A N 0.825 123.481 122.820 -0.274 0.000 1.997 339 A HA -0.198 4.122 4.320 0.000 0.000 0.221 339 A C 1.910 179.309 177.584 -0.308 0.000 1.172 339 A CA 1.817 53.573 52.037 -0.469 0.000 0.645 339 A CB -0.285 18.200 19.000 -0.859 0.000 0.813 339 A HN 0.308 nan 8.150 nan 0.000 0.454 340 M N -2.446 117.017 119.600 -0.228 0.000 2.461 340 M HA 0.158 4.638 4.480 0.000 0.000 0.255 340 M C 0.828 176.817 176.300 -0.520 0.000 1.137 340 M CA 0.940 56.014 55.300 -0.378 0.000 1.086 340 M CB -0.749 31.595 32.600 -0.428 0.000 1.356 340 M HN 0.581 nan 8.290 nan 0.000 0.487 341 H N -1.420 117.592 119.070 -0.097 0.000 3.058 341 H HA 0.249 4.805 4.556 0.000 0.000 0.266 341 H C 0.348 175.637 175.328 -0.065 0.000 1.135 341 H CA -0.309 55.703 56.048 -0.060 0.000 1.174 341 H CB 0.382 30.136 29.762 -0.014 0.000 1.581 341 H HN 0.195 nan 8.280 nan 0.000 0.553 342 Q N 3.410 123.210 119.800 -0.001 0.000 2.242 342 Q HA 0.007 4.347 4.340 0.000 0.000 0.284 342 Q C -1.761 174.220 176.000 -0.031 0.000 1.130 342 Q CA -1.041 54.750 55.803 -0.020 0.000 0.940 342 Q CB 0.859 29.561 28.738 -0.060 0.000 1.146 342 Q HN 0.150 nan 8.270 nan 0.000 0.388 343 P HA -0.107 nan 4.420 nan 0.000 0.222 343 P C -0.294 176.993 177.300 -0.022 0.000 1.147 343 P CA 1.189 64.284 63.100 -0.008 0.000 0.790 343 P CB 0.261 31.966 31.700 0.009 0.000 0.780 344 D N -2.870 117.514 120.400 -0.027 0.000 2.513 344 D HA 0.094 4.734 4.640 0.000 0.000 0.222 344 D C -0.095 176.180 176.300 -0.042 0.000 1.210 344 D CA -0.131 53.852 54.000 -0.028 0.000 0.825 344 D CB -0.110 40.682 40.800 -0.014 0.000 1.037 344 D HN -0.121 nan 8.370 nan 0.000 0.506 345 S N 0.413 116.074 115.700 -0.065 0.000 2.508 345 S HA 0.288 4.758 4.470 0.000 0.000 0.284 345 S C 1.319 175.860 174.600 -0.097 0.000 1.192 345 S CA -0.562 57.585 58.200 -0.088 0.000 1.070 345 S CB 0.958 64.085 63.200 -0.121 0.000 1.004 345 S HN 0.017 nan 8.310 nan 0.000 0.493 346 M N 3.733 123.281 119.600 -0.086 0.000 2.460 346 M HA -0.002 4.478 4.480 0.000 0.000 0.263 346 M C 1.731 177.959 176.300 -0.119 0.000 1.071 346 M CA 1.197 56.447 55.300 -0.082 0.000 1.096 346 M CB -0.777 31.793 32.600 -0.050 0.000 1.408 346 M HN 0.648 nan 8.290 nan 0.000 0.463 347 R N 0.104 120.510 120.500 -0.157 0.000 2.115 347 R HA -0.033 4.307 4.340 0.000 0.000 0.226 347 R C 1.219 177.378 176.300 -0.236 0.000 1.100 347 R CA 0.894 56.872 56.100 -0.203 0.000 0.980 347 R CB -0.088 30.042 30.300 -0.283 0.000 0.875 347 R HN 0.366 nan 8.270 nan 0.000 0.445 348 S N -1.151 114.407 115.700 -0.236 0.000 2.646 348 S HA 0.090 4.560 4.470 0.000 0.000 0.276 348 S C 1.383 175.780 174.600 -0.337 0.000 1.222 348 S CA -1.094 56.938 58.200 -0.279 0.000 1.014 348 S CB 1.654 64.716 63.200 -0.230 0.000 0.991 348 S HN 0.205 nan 8.310 nan 0.000 0.533 349 C N 1.192 120.239 119.300 -0.420 0.000 2.413 349 C HA -0.072 4.388 4.460 0.000 0.000 0.278 349 C C 2.732 177.314 174.990 -0.680 0.000 1.224 349 C CA 0.665 59.335 59.018 -0.581 0.000 1.732 349 C CB -1.761 25.707 27.740 -0.453 0.000 2.050 349 C HN 0.808 nan 8.230 nan 0.000 0.463 350 V N 1.705 121.403 119.914 -0.360 0.000 2.427 350 V HA -0.052 4.068 4.120 0.000 0.000 0.248 350 V C 2.697 178.707 176.094 -0.141 0.000 1.051 350 V CA 2.324 64.519 62.300 -0.176 0.000 1.048 350 V CB -1.724 30.076 31.823 -0.039 0.000 0.666 350 V HN 0.666 nan 8.190 nan 0.000 0.456 351 G N -1.107 107.601 108.800 -0.153 0.000 2.433 351 G HA2 -0.329 3.632 3.960 0.000 0.000 0.216 351 G HA3 -0.329 3.632 3.960 0.000 0.000 0.216 351 G C 1.909 176.749 174.900 -0.101 0.000 1.186 351 G CA 1.214 46.251 45.100 -0.106 0.000 0.779 351 G HN 0.532 nan 8.290 nan 0.000 0.543 352 C N 0.345 119.557 119.300 -0.146 0.000 2.429 352 C HA 0.003 4.463 4.460 0.000 0.000 0.277 352 C C 2.600 177.590 174.990 -0.001 0.000 1.262 352 C CA 1.389 60.358 59.018 -0.082 0.000 1.733 352 C CB -1.395 26.292 27.740 -0.088 0.000 2.010 352 C HN 0.637 nan 8.230 nan 0.000 0.483 353 H N -0.055 118.957 119.070 -0.098 0.000 2.387 353 H HA -0.104 4.452 4.556 0.000 0.000 0.299 353 H C 1.878 177.108 175.328 -0.164 0.000 1.090 353 H CA 1.410 57.364 56.048 -0.157 0.000 1.332 353 H CB -0.094 29.522 29.762 -0.243 0.000 1.386 353 H HN 0.492 nan 8.280 nan 0.000 0.516 354 N N 0.149 118.842 118.700 -0.011 0.000 2.289 354 N HA -0.110 4.630 4.740 0.000 0.000 0.184 354 N C 2.035 177.522 175.510 -0.039 0.000 1.016 354 N CA 1.688 54.714 53.050 -0.039 0.000 0.872 354 N CB -0.266 38.206 38.487 -0.025 0.000 0.973 354 N HN 0.529 nan 8.380 nan 0.000 0.433 355 T N -2.269 112.268 114.554 -0.029 0.000 3.067 355 T HA 0.067 4.417 4.350 0.000 0.000 0.261 355 T C 1.902 176.583 174.700 -0.032 0.000 1.110 355 T CA 0.353 62.438 62.100 -0.024 0.000 1.113 355 T CB 0.207 69.065 68.868 -0.016 0.000 0.917 355 T HN -0.040 nan 8.240 nan 0.000 0.499 356 R N 2.437 122.912 120.500 -0.043 0.000 2.066 356 R HA 0.007 4.347 4.340 0.000 0.000 0.232 356 R C 2.293 178.534 176.300 -0.098 0.000 1.131 356 R CA 1.909 57.970 56.100 -0.066 0.000 0.955 356 R CB -1.369 28.883 30.300 -0.080 0.000 0.851 356 R HN 0.460 nan 8.270 nan 0.000 0.432 357 V N -0.081 119.739 119.914 -0.156 0.000 3.488 357 V HA -0.018 4.102 4.120 0.000 0.000 0.273 357 V C 0.975 177.026 176.094 -0.072 0.000 1.209 357 V CA 1.286 63.458 62.300 -0.214 0.000 1.179 357 V CB -0.477 31.035 31.823 -0.519 0.000 0.842 357 V HN 0.351 nan 8.190 nan 0.000 0.515 358 Q N 0.955 120.734 119.800 -0.034 0.000 2.356 358 Q HA 0.124 4.464 4.340 0.000 0.000 0.205 358 Q C 0.727 176.734 176.000 0.012 0.000 0.901 358 Q CA 0.001 55.807 55.803 0.006 0.000 0.938 358 Q CB 0.259 29.000 28.738 0.004 0.000 1.081 358 Q HN 0.976 nan 8.270 nan 0.000 0.517 359 Q N 1.118 120.918 119.800 -0.001 0.000 2.364 359 Q HA 0.081 4.421 4.340 0.000 0.000 0.267 359 Q C -2.086 173.928 176.000 0.023 0.000 0.999 359 Q CA -1.550 54.257 55.803 0.006 0.000 0.886 359 Q CB 0.379 29.113 28.738 -0.006 0.000 1.243 359 Q HN -0.192 nan 8.270 nan 0.000 0.415 360 P HA -0.210 nan 4.420 nan 0.000 0.218 360 P C 1.118 178.443 177.300 0.042 0.000 1.150 360 P CA 1.545 64.665 63.100 0.033 0.000 0.841 360 P CB 0.070 31.784 31.700 0.022 0.000 0.784 361 T N -2.411 112.164 114.554 0.036 0.000 2.915 361 T HA -0.108 4.242 4.350 0.000 0.000 0.269 361 T C 1.414 176.159 174.700 0.075 0.000 1.071 361 T CA 1.330 63.457 62.100 0.044 0.000 1.132 361 T CB -0.532 68.354 68.868 0.029 0.000 0.878 361 T HN 0.187 nan 8.240 nan 0.000 0.479 362 C N 0.146 119.498 119.300 0.085 0.000 2.964 362 C HA 0.575 5.035 4.460 0.000 0.000 0.358 362 C C 2.914 178.024 174.990 0.200 0.000 1.289 362 C CA -0.393 58.717 59.018 0.152 0.000 1.856 362 C CB -0.783 26.996 27.740 0.065 0.000 2.488 362 C HN 0.549 nan 8.230 nan 0.000 0.604 363 A N 1.618 124.516 122.820 0.129 0.000 2.070 363 A HA 0.142 4.462 4.320 0.000 0.000 0.220 363 A C 2.247 179.911 177.584 0.133 0.000 1.159 363 A CA 1.928 54.045 52.037 0.134 0.000 0.656 363 A CB -1.016 18.035 19.000 0.085 0.000 0.800 363 A HN 0.547 nan 8.150 nan 0.000 0.453 364 G N -0.602 108.264 108.800 0.110 0.000 2.459 364 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 364 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 364 G C 1.602 176.555 174.900 0.088 0.000 1.183 364 G CA 1.423 46.572 45.100 0.081 0.000 0.776 364 G HN 0.521 nan 8.290 nan 0.000 0.552 365 C N -0.549 118.812 119.300 0.102 0.000 2.476 365 C HA 0.108 4.568 4.460 0.000 0.000 0.278 365 C C 2.463 177.506 174.990 0.088 0.000 1.274 365 C CA 0.573 59.639 59.018 0.081 0.000 1.713 365 C CB -1.074 26.668 27.740 0.003 0.000 2.039 365 C HN 0.505 nan 8.230 nan 0.000 0.484 366 H N 0.074 119.219 119.070 0.124 0.000 2.524 366 H HA -0.008 4.548 4.556 0.000 0.000 0.282 366 H C 2.343 177.727 175.328 0.094 0.000 1.016 366 H CA 1.330 57.441 56.048 0.105 0.000 1.270 366 H CB -0.303 29.508 29.762 0.083 0.000 1.394 366 H HN 0.578 nan 8.280 nan 0.000 0.568 367 G N -0.632 108.285 108.800 0.195 0.000 2.712 367 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 367 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 367 G C 1.298 176.300 174.900 0.170 0.000 1.142 367 G CA -0.026 45.163 45.100 0.150 0.000 0.789 367 G HN 0.315 nan 8.290 nan 0.000 0.535 368 F N 1.505 121.464 119.950 0.015 0.000 2.399 368 F HA 0.395 4.923 4.527 0.000 0.000 0.282 368 F C 1.243 177.058 175.800 0.025 0.000 1.027 368 F CA -1.048 56.948 58.000 -0.006 0.000 1.333 368 F CB -0.075 38.890 39.000 -0.058 0.000 1.132 368 F HN 0.023 nan 8.300 nan 0.000 0.590 369 I N 1.593 122.057 120.570 -0.176 0.000 2.692 369 I HA 0.196 4.366 4.170 0.000 0.000 0.284 369 I C -0.376 175.665 176.117 -0.127 0.000 1.159 369 I CA -0.678 60.487 61.300 -0.225 0.000 1.423 369 I CB 0.418 38.372 38.000 -0.078 0.000 1.380 369 I HN -0.078 nan 8.210 nan 0.000 0.580 370 K N 6.201 126.527 120.400 -0.122 0.000 2.205 370 K HA 0.420 4.740 4.320 0.000 0.000 0.279 370 K C -2.155 174.437 176.600 -0.013 0.000 1.027 370 K CA -1.644 54.609 56.287 -0.056 0.000 0.932 370 K CB 0.205 32.663 32.500 -0.070 0.000 1.032 370 K HN 0.559 nan 8.250 nan 0.000 0.466 371 P HA 0.057 nan 4.420 nan 0.000 0.268 371 P C 0.205 177.529 177.300 0.039 0.000 1.205 371 P CA -0.027 63.105 63.100 0.055 0.000 0.771 371 P CB 0.498 32.240 31.700 0.070 0.000 0.858 372 T N 1.165 115.752 114.554 0.055 0.000 2.904 372 T HA -0.078 4.272 4.350 0.000 0.000 0.267 372 T C 0.709 175.436 174.700 0.045 0.000 1.059 372 T CA 0.465 62.591 62.100 0.044 0.000 1.137 372 T CB -0.432 68.471 68.868 0.059 0.000 0.879 372 T HN 0.551 nan 8.240 nan 0.000 0.467 373 K N 1.586 122.025 120.400 0.066 0.000 3.071 373 K HA -0.131 4.190 4.320 0.000 0.000 0.262 373 K C -0.126 176.511 176.600 0.062 0.000 0.977 373 K CA -0.231 56.097 56.287 0.068 0.000 0.721 373 K CB -1.622 30.904 32.500 0.043 0.000 1.293 373 K HN 0.221 nan 8.250 nan 0.000 0.475 374 S N 0.593 116.338 115.700 0.074 0.000 2.563 374 S HA -0.074 4.396 4.470 0.000 0.000 0.284 374 S C 1.343 175.981 174.600 0.063 0.000 1.331 374 S CA -0.283 57.956 58.200 0.064 0.000 1.047 374 S CB 0.875 64.120 63.200 0.075 0.000 0.859 374 S HN 0.308 nan 8.310 nan 0.000 0.514 375 D N 2.888 123.315 120.400 0.045 0.000 2.104 375 D HA -0.137 4.503 4.640 0.000 0.000 0.194 375 D C 2.057 178.389 176.300 0.054 0.000 0.994 375 D CA 1.735 55.760 54.000 0.041 0.000 0.830 375 D CB -0.363 40.453 40.800 0.027 0.000 0.959 375 D HN 0.592 nan 8.370 nan 0.000 0.452 376 A N 0.081 122.931 122.820 0.050 0.000 1.917 376 A HA -0.267 4.053 4.320 0.000 0.000 0.219 376 A C 2.220 179.837 177.584 0.054 0.000 1.182 376 A CA 2.230 54.295 52.037 0.045 0.000 0.633 376 A CB -0.798 18.228 19.000 0.042 0.000 0.819 376 A HN 0.285 nan 8.150 nan 0.000 0.448 377 Q N -0.972 118.880 119.800 0.086 0.000 2.123 377 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 377 Q C 2.016 178.112 176.000 0.160 0.000 0.966 377 Q CA 1.764 57.645 55.803 0.129 0.000 0.845 377 Q CB -0.672 28.170 28.738 0.173 0.000 0.907 377 Q HN 0.704 nan 8.270 nan 0.000 0.439 378 C N -0.875 118.520 119.300 0.159 0.000 2.419 378 C HA -0.024 4.436 4.460 0.000 0.000 0.281 378 C C 2.342 177.467 174.990 0.225 0.000 1.336 378 C CA 0.886 60.041 59.018 0.228 0.000 1.770 378 C CB -1.345 26.493 27.740 0.163 0.000 1.929 378 C HN 0.704 nan 8.230 nan 0.000 0.509 379 G N 0.064 108.936 108.800 0.120 0.000 2.813 379 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 379 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 379 G C 1.479 176.378 174.900 -0.001 0.000 1.150 379 G CA 0.683 45.831 45.100 0.080 0.000 0.785 379 G HN 0.405 nan 8.290 nan 0.000 0.535 380 V N 0.667 120.537 119.914 -0.074 0.000 2.255 380 V HA -0.243 3.877 4.120 0.000 0.000 0.247 380 V C 2.851 178.844 176.094 -0.167 0.000 1.051 380 V CA 2.059 64.201 62.300 -0.263 0.000 1.018 380 V CB -0.797 30.591 31.823 -0.726 0.000 0.641 380 V HN 0.499 nan 8.190 nan 0.000 0.445 381 C N -1.859 117.400 119.300 -0.069 0.000 2.507 381 C HA 0.115 4.575 4.460 0.000 0.000 0.280 381 C C 1.323 176.226 174.990 -0.144 0.000 1.345 381 C CA -0.406 58.557 59.018 -0.092 0.000 1.736 381 C CB -0.882 26.780 27.740 -0.129 0.000 2.060 381 C HN 0.513 nan 8.230 nan 0.000 0.498 382 H N 1.230 120.332 119.070 0.053 0.000 2.911 382 H HA 0.463 5.019 4.556 0.000 0.000 0.273 382 H C -0.495 174.852 175.328 0.031 0.000 1.157 382 H CA 0.527 56.605 56.048 0.049 0.000 1.402 382 H CB 0.384 30.182 29.762 0.060 0.000 1.463 382 H HN 0.135 nan 8.280 nan 0.000 0.475 383 V N 2.042 122.022 119.914 0.109 0.000 2.769 383 V HA 0.438 4.558 4.120 0.000 0.000 0.312 383 V C 0.332 176.470 176.094 0.073 0.000 1.061 383 V CA -1.139 61.203 62.300 0.070 0.000 0.931 383 V CB 1.978 33.824 31.823 0.038 0.000 1.010 383 V HN 0.842 nan 8.190 nan 0.000 0.433 384 A N 2.699 125.558 122.820 0.064 0.000 2.477 384 A HA 0.669 4.989 4.320 0.000 0.000 0.246 384 A C 0.525 178.157 177.584 0.079 0.000 1.078 384 A CA 0.298 52.376 52.037 0.069 0.000 0.770 384 A CB 0.245 19.282 19.000 0.063 0.000 1.011 384 A HN 1.439 nan 8.150 nan 0.000 0.494 385 A N 4.918 127.795 122.820 0.095 0.000 2.347 385 A HA 0.561 4.881 4.320 0.000 0.000 0.287 385 A C -1.111 176.612 177.584 0.233 0.000 1.199 385 A CA -1.365 50.758 52.037 0.144 0.000 0.851 385 A CB -0.215 18.834 19.000 0.082 0.000 1.118 385 A HN 0.635 nan 8.150 nan 0.000 0.525 386 P HA -0.261 nan 4.420 nan 0.000 0.219 386 P C 1.707 179.054 177.300 0.078 0.000 1.159 386 P CA 2.534 65.708 63.100 0.123 0.000 0.944 386 P CB 0.131 31.886 31.700 0.092 0.000 0.792 387 G N -2.036 106.769 108.800 0.008 0.000 2.408 387 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 387 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 387 G C 0.002 174.690 174.900 -0.354 0.000 1.156 387 G CA 0.136 45.013 45.100 -0.371 0.000 0.793 387 G HN 0.160 nan 8.290 nan 0.000 0.535 388 F N 1.443 121.401 119.950 0.013 0.000 2.404 388 F HA 0.545 5.072 4.527 0.000 0.000 0.354 388 F C -0.676 175.132 175.800 0.014 0.000 1.122 388 F CA -2.340 55.667 58.000 0.013 0.000 1.080 388 F CB 1.367 40.376 39.000 0.015 0.000 1.131 388 F HN -0.185 nan 8.300 nan 0.000 0.471 389 D N 2.546 123.047 120.400 0.169 0.000 2.549 389 D HA 0.368 5.008 4.640 0.000 0.000 0.251 389 D C 0.211 176.560 176.300 0.081 0.000 1.153 389 D CA -0.241 53.826 54.000 0.111 0.000 0.861 389 D CB 2.095 42.938 40.800 0.072 0.000 1.207 389 D HN 0.751 nan 8.370 nan 0.000 0.543 390 A N 2.878 125.741 122.820 0.071 0.000 2.384 390 A HA -0.287 4.033 4.320 0.000 0.000 0.290 390 A C 1.196 178.805 177.584 0.043 0.000 1.420 390 A CA 1.926 53.992 52.037 0.049 0.000 0.821 390 A CB -0.868 18.154 19.000 0.037 0.000 1.034 390 A HN 0.571 nan 8.150 nan 0.000 0.384 391 K N -3.037 117.394 120.400 0.052 0.000 2.503 391 K HA 0.111 4.432 4.320 0.000 0.000 0.153 391 K C 1.422 178.054 176.600 0.053 0.000 1.954 391 K CA 0.818 57.131 56.287 0.043 0.000 1.268 391 K CB -0.177 32.345 32.500 0.037 0.000 2.075 391 K HN 0.383 nan 8.250 nan 0.000 0.552 392 Q N 0.005 119.853 119.800 0.079 0.000 2.302 392 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 392 Q C 1.529 177.578 176.000 0.082 0.000 0.936 392 Q CA 1.100 56.963 55.803 0.100 0.000 0.886 392 Q CB 0.510 29.349 28.738 0.168 0.000 0.986 392 Q HN 0.014 nan 8.270 nan 0.000 0.487 393 V N 1.381 121.336 119.914 0.069 0.000 2.261 393 V HA -0.179 3.941 4.120 0.000 0.000 0.246 393 V C 1.281 177.383 176.094 0.014 0.000 1.047 393 V CA 1.324 63.638 62.300 0.023 0.000 1.015 393 V CB -0.318 31.517 31.823 0.019 0.000 0.642 393 V HN 0.384 nan 8.190 nan 0.000 0.446 394 E N 0.322 120.535 120.200 0.021 0.000 1.944 394 E HA 0.356 4.706 4.350 0.000 0.000 0.272 394 E C 0.348 176.959 176.600 0.018 0.000 1.195 394 E CA 0.725 57.134 56.400 0.015 0.000 0.926 394 E CB 0.188 29.897 29.700 0.015 0.000 1.051 394 E HN 0.440 nan 8.360 nan 0.000 0.404 395 A N 3.011 125.839 122.820 0.014 0.000 3.962 395 A HA 0.014 4.334 4.320 0.000 0.000 0.177 395 A C 1.084 178.677 177.584 0.014 0.000 1.649 395 A CA 0.418 52.465 52.037 0.016 0.000 1.820 395 A CB -1.467 17.547 19.000 0.023 0.000 0.453 395 A HN 1.217 nan 8.150 nan 0.000 0.585 396 G N -1.116 107.688 108.800 0.007 0.000 2.148 396 G HA2 0.228 4.188 3.960 0.000 0.000 0.203 396 G HA3 0.228 4.188 3.960 0.000 0.000 0.203 396 G C 1.466 176.357 174.900 -0.015 0.000 0.993 396 G CA 1.232 46.329 45.100 -0.006 0.000 0.661 396 G HN 2.093 nan 8.290 nan 0.000 0.518 397 A N -0.062 122.757 122.820 -0.000 0.000 1.940 397 A HA 0.170 4.490 4.320 0.000 0.000 0.219 397 A C 2.404 179.901 177.584 -0.146 0.000 1.176 397 A CA 2.000 54.048 52.037 0.019 0.000 0.631 397 A CB -0.310 18.788 19.000 0.164 0.000 0.814 397 A HN 0.942 nan 8.150 nan 0.000 0.446 398 L N -1.502 119.563 121.223 -0.264 0.000 2.131 398 L HA -0.047 4.294 4.340 0.000 0.000 0.206 398 L C 2.021 178.791 176.870 -0.166 0.000 1.087 398 L CA 0.303 54.935 54.840 -0.347 0.000 0.767 398 L CB -0.496 41.361 42.059 -0.337 0.000 0.917 398 L HN 0.208 nan 8.230 nan 0.000 0.441 399 L N 0.027 121.191 121.223 -0.099 0.000 2.456 399 L HA -0.076 4.264 4.340 0.000 0.000 0.224 399 L C 1.138 177.986 176.870 -0.037 0.000 1.148 399 L CA 1.298 56.105 54.840 -0.054 0.000 0.825 399 L CB -0.720 41.319 42.059 -0.033 0.000 0.937 399 L HN 0.307 nan 8.230 nan 0.000 0.450 400 N N -0.870 117.811 118.700 -0.033 0.000 2.282 400 N HA 0.219 4.959 4.740 0.000 0.000 0.240 400 N C -0.021 175.487 175.510 -0.003 0.000 1.182 400 N CA -0.080 52.963 53.050 -0.012 0.000 0.874 400 N CB 0.585 39.073 38.487 0.002 0.000 1.126 400 N HN 0.190 nan 8.380 nan 0.000 0.516 401 L N 1.075 122.286 121.223 -0.019 0.000 2.461 401 L HA 0.133 4.473 4.340 0.000 0.000 0.272 401 L C 0.963 177.835 176.870 0.003 0.000 1.197 401 L CA 0.055 54.896 54.840 0.002 0.000 0.836 401 L CB 0.640 42.685 42.059 -0.023 0.000 1.105 401 L HN -0.133 nan 8.230 nan 0.000 0.477 402 K N 1.456 121.865 120.400 0.015 0.000 2.258 402 K HA 0.148 4.468 4.320 0.000 0.000 0.264 402 K C 0.990 177.592 176.600 0.003 0.000 1.007 402 K CA 0.052 56.343 56.287 0.007 0.000 0.941 402 K CB 0.777 33.283 32.500 0.011 0.000 0.966 402 K HN 0.733 nan 8.250 nan 0.000 0.480 403 A N 2.793 125.610 122.820 -0.006 0.000 1.948 403 A HA -0.247 4.073 4.320 0.000 0.000 0.220 403 A C 1.905 179.489 177.584 -0.001 0.000 1.177 403 A CA 1.867 53.899 52.037 -0.009 0.000 0.636 403 A CB -0.422 18.566 19.000 -0.021 0.000 0.815 403 A HN 0.870 nan 8.150 nan 0.000 0.449 404 E N -0.383 119.819 120.200 0.003 0.000 2.051 404 E HA -0.200 4.150 4.350 0.000 0.000 0.192 404 E C 2.285 178.900 176.600 0.025 0.000 0.991 404 E CA 1.536 57.941 56.400 0.010 0.000 0.799 404 E CB -0.252 29.453 29.700 0.008 0.000 0.748 404 E HN 0.743 nan 8.360 nan 0.000 0.449 405 Q N 0.157 119.978 119.800 0.035 0.000 2.112 405 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 405 Q C 2.270 178.308 176.000 0.064 0.000 0.987 405 Q CA 1.249 57.090 55.803 0.063 0.000 0.858 405 Q CB -0.131 28.654 28.738 0.079 0.000 0.905 405 Q HN 0.150 nan 8.270 nan 0.000 0.420 406 R N -0.265 120.255 120.500 0.032 0.000 2.120 406 R HA -0.068 4.272 4.340 0.000 0.000 0.234 406 R C 2.380 178.698 176.300 0.031 0.000 1.123 406 R CA 1.225 57.335 56.100 0.017 0.000 0.975 406 R CB -0.019 30.280 30.300 -0.002 0.000 0.866 406 R HN 0.121 nan 8.270 nan 0.000 0.446 407 S N 0.699 116.417 115.700 0.030 0.000 2.383 407 S HA -0.136 4.334 4.470 0.000 0.000 0.227 407 S C 1.760 176.385 174.600 0.041 0.000 1.026 407 S CA 1.068 59.286 58.200 0.031 0.000 0.981 407 S CB 0.028 63.239 63.200 0.018 0.000 0.818 407 S HN 0.390 nan 8.310 nan 0.000 0.472 408 Q N 0.391 120.221 119.800 0.049 0.000 2.046 408 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 408 Q C 2.282 178.327 176.000 0.075 0.000 0.975 408 Q CA 1.344 57.181 55.803 0.056 0.000 0.836 408 Q CB -0.380 28.394 28.738 0.060 0.000 0.896 408 Q HN 0.355 nan 8.270 nan 0.000 0.428 409 V N 1.218 121.193 119.914 0.103 0.000 2.407 409 V HA -0.273 3.847 4.120 0.000 0.000 0.248 409 V C 2.238 178.385 176.094 0.088 0.000 1.055 409 V CA 1.832 64.213 62.300 0.135 0.000 1.049 409 V CB -0.982 30.944 31.823 0.172 0.000 0.662 409 V HN 0.397 nan 8.190 nan 0.000 0.455 410 A N 0.070 122.929 122.820 0.064 0.000 1.872 410 A HA -0.005 4.315 4.320 0.000 0.000 0.214 410 A C 2.470 180.084 177.584 0.051 0.000 1.187 410 A CA 1.719 53.791 52.037 0.058 0.000 0.614 410 A CB -0.850 18.188 19.000 0.064 0.000 0.826 410 A HN 0.551 nan 8.150 nan 0.000 0.442 411 A N -0.182 122.665 122.820 0.045 0.000 1.958 411 A HA -0.167 4.153 4.320 0.000 0.000 0.221 411 A C 2.414 180.018 177.584 0.034 0.000 1.178 411 A CA 2.410 54.468 52.037 0.034 0.000 0.642 411 A CB -0.855 18.163 19.000 0.030 0.000 0.816 411 A HN 0.479 nan 8.150 nan 0.000 0.453 412 S N -0.824 114.902 115.700 0.045 0.000 2.395 412 S HA -0.048 4.422 4.470 0.000 0.000 0.225 412 S C 1.986 176.610 174.600 0.040 0.000 1.027 412 S CA 1.517 59.742 58.200 0.043 0.000 0.965 412 S CB -0.335 62.899 63.200 0.057 0.000 0.812 412 S HN 0.586 nan 8.310 nan 0.000 0.482 413 M N 0.972 120.601 119.600 0.047 0.000 2.086 413 M HA -0.047 4.433 4.480 0.000 0.000 0.261 413 M C 1.948 178.263 176.300 0.026 0.000 1.067 413 M CA 1.366 56.691 55.300 0.041 0.000 1.116 413 M CB -0.623 32.005 32.600 0.047 0.000 1.348 413 M HN 0.242 nan 8.290 nan 0.000 0.407 414 L N -0.323 120.914 121.223 0.025 0.000 1.976 414 L HA -0.196 4.144 4.340 0.000 0.000 0.209 414 L C 2.567 179.439 176.870 0.005 0.000 1.071 414 L CA 1.670 56.518 54.840 0.013 0.000 0.746 414 L CB -0.964 41.102 42.059 0.012 0.000 0.890 414 L HN 0.384 nan 8.230 nan 0.000 0.432 415 S N -0.591 115.114 115.700 0.008 0.000 2.660 415 S HA 0.106 4.576 4.470 0.000 0.000 0.228 415 S C 1.251 175.853 174.600 0.004 0.000 0.966 415 S CA 0.488 58.690 58.200 0.004 0.000 0.940 415 S CB -0.004 63.199 63.200 0.005 0.000 0.773 415 S HN 0.351 nan 8.310 nan 0.000 0.535 416 A N 0.594 123.418 122.820 0.006 0.000 2.508 416 A HA 0.419 4.739 4.320 0.000 0.000 0.250 416 A C 0.726 178.311 177.584 0.001 0.000 1.208 416 A CA -0.720 51.321 52.037 0.006 0.000 0.960 416 A CB 0.244 19.253 19.000 0.014 0.000 1.099 416 A HN 0.448 nan 8.150 nan 0.000 0.542 417 R N 1.455 121.952 120.500 -0.006 0.000 2.774 417 R HA 0.312 4.652 4.340 0.000 0.000 0.269 417 R C -2.027 174.261 176.300 -0.020 0.000 1.068 417 R CA -1.203 54.886 56.100 -0.017 0.000 1.180 417 R CB -0.282 30.000 30.300 -0.031 0.000 1.077 417 R HN 0.220 nan 8.270 nan 0.000 0.513 418 P HA -0.091 nan 4.420 nan 0.000 0.269 418 P C -0.954 176.330 177.300 -0.026 0.000 1.217 418 P CA -0.062 63.024 63.100 -0.024 0.000 0.783 418 P CB 0.525 32.208 31.700 -0.028 0.000 0.898 419 Q N 2.265 122.053 119.800 -0.020 0.000 2.288 419 Q HA 0.244 4.584 4.340 0.000 0.000 0.254 419 Q C -1.973 174.014 176.000 -0.021 0.000 0.932 419 Q CA -1.848 53.944 55.803 -0.019 0.000 0.902 419 Q CB 0.044 28.774 28.738 -0.013 0.000 1.203 419 Q HN 0.292 nan 8.270 nan 0.000 0.415 420 P HA -0.087 nan 4.420 nan 0.000 0.257 420 P C -0.540 176.751 177.300 -0.016 0.000 1.189 420 P CA 0.349 63.438 63.100 -0.017 0.000 0.780 420 P CB 0.748 32.441 31.700 -0.013 0.000 0.772 421 K N 3.050 123.439 120.400 -0.019 0.000 2.152 421 K HA -0.030 4.290 4.320 0.000 0.000 0.206 421 K C 1.285 177.854 176.600 -0.050 0.000 1.048 421 K CA 1.428 57.693 56.287 -0.036 0.000 0.933 421 K CB -0.562 31.910 32.500 -0.048 0.000 0.721 421 K HN 0.831 nan 8.250 nan 0.000 0.447 422 G N -0.851 107.929 108.800 -0.034 0.000 2.645 422 G HA2 -0.254 3.706 3.960 0.000 0.000 0.239 422 G HA3 -0.254 3.706 3.960 0.000 0.000 0.239 422 G C -0.272 174.564 174.900 -0.107 0.000 1.331 422 G CA -0.244 44.832 45.100 -0.040 0.000 0.890 422 G HN 0.266 nan 8.290 nan 0.000 0.572 423 T N 0.081 114.566 114.554 -0.115 0.000 2.919 423 T HA 0.671 5.021 4.350 0.000 0.000 0.282 423 T C 0.286 174.856 174.700 -0.217 0.000 1.020 423 T CA -0.321 61.646 62.100 -0.221 0.000 0.994 423 T CB 0.964 69.782 68.868 -0.084 0.000 1.180 423 T HN 0.538 nan 8.240 nan 0.000 0.566 424 F N 1.453 121.414 119.950 0.018 0.000 2.586 424 F HA 0.173 4.700 4.527 0.000 0.000 0.335 424 F C 1.216 177.023 175.800 0.011 0.000 1.210 424 F CA -0.465 57.544 58.000 0.015 0.000 1.359 424 F CB -0.002 39.008 39.000 0.017 0.000 1.142 424 F HN 0.428 nan 8.300 nan 0.000 0.606 425 D N 1.142 121.671 120.400 0.215 0.000 2.371 425 D HA 0.118 4.758 4.640 0.000 0.000 0.256 425 D C 0.910 177.277 176.300 0.112 0.000 1.193 425 D CA 0.029 54.100 54.000 0.119 0.000 0.881 425 D CB 0.649 41.500 40.800 0.085 0.000 1.143 425 D HN 0.413 nan 8.370 nan 0.000 0.473 426 L N 3.545 124.815 121.223 0.079 0.000 2.089 426 L HA -0.242 4.098 4.340 0.000 0.000 0.213 426 L C 1.815 178.713 176.870 0.047 0.000 1.079 426 L CA 1.100 55.974 54.840 0.057 0.000 0.758 426 L CB -0.652 41.422 42.059 0.026 0.000 0.891 426 L HN 0.457 nan 8.230 nan 0.000 0.433 427 N N -0.214 118.510 118.700 0.039 0.000 2.609 427 N HA -0.120 4.620 4.740 0.000 0.000 0.190 427 N C 0.569 176.094 175.510 0.026 0.000 1.157 427 N CA 0.793 53.861 53.050 0.029 0.000 0.918 427 N CB -0.250 38.250 38.487 0.022 0.000 0.978 427 N HN 0.480 nan 8.380 nan 0.000 0.448 428 D N 0.140 120.559 120.400 0.031 0.000 2.388 428 D HA 0.125 4.765 4.640 0.000 0.000 0.221 428 D C -0.035 176.259 176.300 -0.011 0.000 1.133 428 D CA 0.073 54.073 54.000 -0.000 0.000 0.831 428 D CB 0.895 41.687 40.800 -0.012 0.000 0.962 428 D HN 0.063 nan 8.370 nan 0.000 0.502 429 I N 1.420 122.010 120.570 0.034 0.000 2.499 429 I HA 0.255 4.425 4.170 0.000 0.000 0.288 429 I C -2.417 173.768 176.117 0.112 0.000 1.048 429 I CA -3.085 58.269 61.300 0.090 0.000 1.062 429 I CB 1.795 39.862 38.000 0.111 0.000 1.238 429 I HN -0.383 nan 8.210 nan 0.000 0.426 430 P HA 0.075 nan 4.420 nan 0.000 0.262 430 P C 0.930 178.308 177.300 0.130 0.000 1.199 430 P CA 0.177 63.320 63.100 0.072 0.000 0.763 430 P CB 0.728 32.424 31.700 -0.007 0.000 0.790 431 E N 3.952 124.191 120.200 0.065 0.000 2.058 431 E HA -0.195 4.156 4.350 0.000 0.000 0.194 431 E C -0.167 176.448 176.600 0.025 0.000 0.997 431 E CA 1.295 57.718 56.400 0.038 0.000 0.801 431 E CB 0.169 29.876 29.700 0.011 0.000 0.746 431 E HN 0.378 nan 8.360 nan 0.000 0.450 432 K N 0.153 120.564 120.400 0.017 0.000 2.427 432 K HA 0.436 4.756 4.320 0.000 0.000 0.252 432 K C -1.573 175.034 176.600 0.012 0.000 0.931 432 K CA -0.735 55.550 56.287 -0.003 0.000 0.793 432 K CB 2.909 35.404 32.500 -0.008 0.000 1.211 432 K HN -0.125 nan 8.250 nan 0.000 0.426 433 V N 2.312 122.251 119.914 0.041 0.000 2.715 433 V HA 0.373 4.493 4.120 0.000 0.000 0.310 433 V C -0.924 175.227 176.094 0.095 0.000 1.054 433 V CA -0.908 61.429 62.300 0.062 0.000 0.928 433 V CB 1.961 33.829 31.823 0.074 0.000 1.007 433 V HN 0.527 nan 8.190 nan 0.000 0.437 434 V N 6.624 126.565 119.914 0.046 0.000 2.275 434 V HA 0.523 4.643 4.120 0.000 0.000 0.272 434 V C -0.241 175.853 176.094 0.001 0.000 1.028 434 V CA -0.155 62.164 62.300 0.031 0.000 0.810 434 V CB 0.605 32.440 31.823 0.020 0.000 1.043 434 V HN 0.720 nan 8.190 nan 0.000 0.453 435 I N 6.855 127.402 120.570 -0.038 0.000 2.278 435 I HA 0.436 4.607 4.170 0.000 0.000 0.296 435 I C 1.299 177.357 176.117 -0.098 0.000 1.121 435 I CA 0.615 61.833 61.300 -0.136 0.000 1.267 435 I CB 0.950 38.725 38.000 -0.376 0.000 1.447 435 I HN 0.691 nan 8.210 nan 0.000 0.509 436 G N 2.480 111.257 108.800 -0.039 0.000 2.801 436 G HA2 -0.103 3.857 3.960 0.000 0.000 0.213 436 G HA3 -0.103 3.857 3.960 0.000 0.000 0.213 436 G C 1.423 176.330 174.900 0.012 0.000 1.052 436 G CA 0.546 45.640 45.100 -0.009 0.000 0.868 436 G HN 0.570 nan 8.290 nan 0.000 0.589 437 S N 1.373 117.091 115.700 0.031 0.000 2.434 437 S HA -0.228 4.242 4.470 0.000 0.000 0.243 437 S C 1.893 176.521 174.600 0.047 0.000 1.045 437 S CA 1.699 59.928 58.200 0.049 0.000 1.019 437 S CB -0.498 62.749 63.200 0.078 0.000 0.811 437 S HN 0.884 nan 8.310 nan 0.000 0.485 438 I N -1.957 118.643 120.570 0.050 0.000 3.947 438 I HA 0.664 4.834 4.170 0.000 0.000 0.327 438 I C 0.427 176.553 176.117 0.015 0.000 1.519 438 I CA -0.718 60.605 61.300 0.038 0.000 1.122 438 I CB 0.126 38.161 38.000 0.058 0.000 1.146 438 I HN 0.251 nan 8.210 nan 0.000 0.442 439 A N 1.735 124.560 122.820 0.008 0.000 2.567 439 A HA 0.235 4.555 4.320 0.000 0.000 0.240 439 A C 0.854 178.433 177.584 -0.008 0.000 1.053 439 A CA 0.776 52.812 52.037 -0.001 0.000 0.755 439 A CB 0.392 19.396 19.000 0.007 0.000 0.978 439 A HN 0.705 nan 8.150 nan 0.000 0.507 440 K N 0.817 121.205 120.400 -0.019 0.000 3.060 440 K HA 0.102 4.422 4.320 0.000 0.000 0.250 440 K C 1.317 177.870 176.600 -0.079 0.000 2.263 440 K CA 0.276 56.541 56.287 -0.036 0.000 1.402 440 K CB -0.165 32.318 32.500 -0.028 0.000 2.541 440 K HN 0.563 nan 8.250 nan 0.000 0.469 441 E N -0.620 119.517 120.200 -0.106 0.000 2.358 441 E HA 0.046 4.396 4.350 0.000 0.000 0.195 441 E C -0.550 175.736 176.600 -0.524 0.000 1.010 441 E CA 0.869 57.105 56.400 -0.274 0.000 0.856 441 E CB 0.304 29.846 29.700 -0.262 0.000 0.795 441 E HN 0.131 nan 8.360 nan 0.000 0.504 442 Y N -0.532 119.691 120.300 -0.128 0.000 2.634 442 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 442 Y C 0.218 176.067 175.900 -0.084 0.000 1.058 442 Y CA -1.227 56.796 58.100 -0.128 0.000 1.081 442 Y CB 1.160 39.438 38.460 -0.304 0.000 1.295 442 Y HN -0.265 nan 8.280 nan 0.000 0.487 443 Q N 1.830 121.726 119.800 0.160 0.000 2.471 443 Q HA 0.240 4.580 4.340 0.000 0.000 0.223 443 Q C -2.371 173.688 176.000 0.098 0.000 1.045 443 Q CA -1.792 54.071 55.803 0.099 0.000 0.956 443 Q CB 0.206 29.003 28.738 0.100 0.000 1.249 443 Q HN 0.256 nan 8.270 nan 0.000 0.549 444 P HA -0.049 nan 4.420 nan 0.000 0.269 444 P C -0.960 176.384 177.300 0.073 0.000 1.209 444 P CA 0.054 63.182 63.100 0.047 0.000 0.776 444 P CB 0.746 32.462 31.700 0.027 0.000 0.876 445 S N 1.534 117.268 115.700 0.056 0.000 2.565 445 S HA 0.102 4.572 4.470 0.000 0.000 0.276 445 S C -0.173 174.461 174.600 0.056 0.000 1.326 445 S CA -0.480 57.754 58.200 0.057 0.000 1.045 445 S CB -0.123 63.072 63.200 -0.007 0.000 0.918 445 S HN 0.301 nan 8.310 nan 0.000 0.505 446 E N 3.850 124.091 120.200 0.069 0.000 2.167 446 E HA 0.190 4.540 4.350 0.000 0.000 0.247 446 E C -1.255 175.416 176.600 0.119 0.000 0.961 446 E CA -0.317 56.129 56.400 0.075 0.000 0.797 446 E CB 0.467 30.194 29.700 0.043 0.000 1.182 446 E HN 0.532 nan 8.360 nan 0.000 0.437 447 F N 5.094 125.031 119.950 -0.022 0.000 2.404 447 F HA 0.301 4.828 4.527 0.000 0.000 0.358 447 F C -2.157 173.664 175.800 0.036 0.000 1.120 447 F CA -3.298 54.697 58.000 -0.007 0.000 1.144 447 F CB 1.009 39.994 39.000 -0.026 0.000 1.133 447 F HN 0.149 nan 8.300 nan 0.000 0.495 448 P HA 0.021 nan 4.420 nan 0.000 0.237 448 P C 0.782 177.716 177.300 -0.610 0.000 1.788 448 P CA 0.449 63.322 63.100 -0.378 0.000 1.061 448 P CB -0.372 31.200 31.700 -0.213 0.000 1.967 449 H N 3.156 121.769 119.070 -0.762 0.000 2.261 449 H HA -0.240 4.317 4.556 0.000 0.000 0.290 449 H C 2.083 177.250 175.328 -0.268 0.000 1.081 449 H CA 2.306 58.017 56.048 -0.562 0.000 1.196 449 H CB 0.275 29.930 29.762 -0.178 0.000 1.350 449 H HN 0.200 nan 8.280 nan 0.000 0.498 450 R N 1.050 121.466 120.500 -0.140 0.000 2.075 450 R HA -0.133 4.207 4.340 0.000 0.000 0.232 450 R C 2.525 178.746 176.300 -0.131 0.000 1.126 450 R CA 1.816 57.833 56.100 -0.137 0.000 0.963 450 R CB -0.259 30.017 30.300 -0.039 0.000 0.858 450 R HN 0.184 nan 8.270 nan 0.000 0.435 451 K N 0.709 121.035 120.400 -0.123 0.000 2.032 451 K HA -0.206 4.114 4.320 0.000 0.000 0.218 451 K C 1.949 178.480 176.600 -0.115 0.000 1.054 451 K CA 2.508 58.731 56.287 -0.107 0.000 0.941 451 K CB -0.330 32.104 32.500 -0.109 0.000 0.720 451 K HN 0.301 nan 8.250 nan 0.000 0.449 452 I N 0.236 120.707 120.570 -0.165 0.000 2.226 452 I HA -0.288 3.882 4.170 0.000 0.000 0.245 452 I C 2.139 178.203 176.117 -0.088 0.000 1.100 452 I CA 1.046 62.277 61.300 -0.115 0.000 1.374 452 I CB -0.158 37.773 38.000 -0.116 0.000 1.057 452 I HN 0.067 nan 8.210 nan 0.000 0.413 453 V N 0.645 120.477 119.914 -0.137 0.000 2.287 453 V HA -0.345 3.775 4.120 0.000 0.000 0.248 453 V C 2.486 178.547 176.094 -0.055 0.000 1.053 453 V CA 1.905 64.144 62.300 -0.102 0.000 1.027 453 V CB -0.725 31.009 31.823 -0.148 0.000 0.646 453 V HN 0.380 nan 8.190 nan 0.000 0.447 454 K N -0.238 120.127 120.400 -0.058 0.000 2.020 454 K HA -0.214 4.106 4.320 0.000 0.000 0.212 454 K C 2.280 178.866 176.600 -0.023 0.000 1.050 454 K CA 2.198 58.465 56.287 -0.034 0.000 0.929 454 K CB -0.476 32.003 32.500 -0.036 0.000 0.714 454 K HN 0.518 nan 8.250 nan 0.000 0.443 455 T N 1.987 116.523 114.554 -0.029 0.000 2.720 455 T HA -0.165 4.185 4.350 0.000 0.000 0.268 455 T C 1.846 176.545 174.700 -0.003 0.000 1.037 455 T CA 1.284 63.374 62.100 -0.018 0.000 1.144 455 T CB -0.204 68.649 68.868 -0.025 0.000 0.864 455 T HN 0.132 nan 8.240 nan 0.000 0.444 456 L N 0.065 121.288 121.223 -0.000 0.000 1.989 456 L HA -0.077 4.263 4.340 0.000 0.000 0.211 456 L C 2.489 179.375 176.870 0.028 0.000 1.071 456 L CA 1.340 56.191 54.840 0.018 0.000 0.749 456 L CB -0.545 41.523 42.059 0.016 0.000 0.890 456 L HN 0.245 nan 8.230 nan 0.000 0.431 457 I N -0.315 120.266 120.570 0.018 0.000 2.208 457 I HA -0.338 3.832 4.170 0.000 0.000 0.245 457 I C 2.768 178.900 176.117 0.024 0.000 1.097 457 I CA 1.291 62.607 61.300 0.027 0.000 1.363 457 I CB -0.440 37.570 38.000 0.017 0.000 1.051 457 I HN 0.238 nan 8.210 nan 0.000 0.413 458 A N 0.727 123.554 122.820 0.012 0.000 1.883 458 A HA -0.171 4.149 4.320 0.000 0.000 0.217 458 A C 2.446 180.037 177.584 0.011 0.000 1.186 458 A CA 2.032 54.073 52.037 0.007 0.000 0.624 458 A CB -1.522 17.477 19.000 -0.001 0.000 0.822 458 A HN 0.473 nan 8.150 nan 0.000 0.444 459 G N -0.224 108.585 108.800 0.015 0.000 2.422 459 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 459 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 459 G C 1.520 176.435 174.900 0.024 0.000 1.146 459 G CA 1.084 46.194 45.100 0.018 0.000 0.769 459 G HN 0.484 nan 8.290 nan 0.000 0.547 460 I N 1.674 122.268 120.570 0.039 0.000 2.226 460 I HA -0.008 4.162 4.170 0.000 0.000 0.245 460 I C 2.118 178.248 176.117 0.022 0.000 1.100 460 I CA 0.175 61.502 61.300 0.046 0.000 1.374 460 I CB -0.787 37.265 38.000 0.087 0.000 1.057 460 I HN 0.183 nan 8.210 nan 0.000 0.413 461 G N 1.373 110.184 108.800 0.019 0.000 2.268 461 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 461 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 461 G C 0.518 175.417 174.900 -0.002 0.000 0.827 461 G CA 0.437 45.543 45.100 0.010 0.000 0.960 461 G HN 0.662 nan 8.290 nan 0.000 0.353 462 E N -0.195 120.002 120.200 -0.005 0.000 4.252 462 E HA -0.204 4.146 4.350 0.000 0.000 0.373 462 E C 0.561 177.143 176.600 -0.030 0.000 0.570 462 E CA 0.966 57.355 56.400 -0.017 0.000 1.570 462 E CB -1.231 28.457 29.700 -0.020 0.000 1.887 462 E HN 0.760 nan 8.360 nan 0.000 0.407 463 D N 1.449 121.830 120.400 -0.032 0.000 2.520 463 D HA -0.042 4.598 4.640 0.000 0.000 0.243 463 D C 0.752 177.010 176.300 -0.069 0.000 1.160 463 D CA 0.944 54.911 54.000 -0.055 0.000 0.877 463 D CB 0.727 41.495 40.800 -0.053 0.000 1.150 463 D HN 0.164 nan 8.370 nan 0.000 0.494 464 K N 2.973 123.321 120.400 -0.087 0.000 2.228 464 K HA 0.014 4.334 4.320 0.000 0.000 0.202 464 K C 1.944 178.501 176.600 -0.073 0.000 1.051 464 K CA 0.309 56.548 56.287 -0.079 0.000 0.960 464 K CB 0.228 32.674 32.500 -0.091 0.000 0.743 464 K HN 0.463 nan 8.250 nan 0.000 0.458 465 L N 0.134 121.276 121.223 -0.135 0.000 2.005 465 L HA -0.189 4.152 4.340 0.000 0.000 0.207 465 L C 2.461 179.242 176.870 -0.148 0.000 1.072 465 L CA 1.390 56.128 54.840 -0.169 0.000 0.744 465 L CB -0.520 41.306 42.059 -0.387 0.000 0.895 465 L HN 0.196 nan 8.230 nan 0.000 0.433 466 A N -0.035 122.631 122.820 -0.256 0.000 1.883 466 A HA -0.249 4.071 4.320 0.000 0.000 0.217 466 A C 2.496 179.881 177.584 -0.331 0.000 1.186 466 A CA 2.029 53.756 52.037 -0.516 0.000 0.624 466 A CB -0.933 17.949 19.000 -0.196 0.000 0.822 466 A HN 0.431 nan 8.150 nan 0.000 0.444 467 A N -1.190 121.570 122.820 -0.099 0.000 1.933 467 A HA -0.083 4.237 4.320 0.000 0.000 0.218 467 A C 2.286 179.863 177.584 -0.012 0.000 1.175 467 A CA 2.376 54.401 52.037 -0.020 0.000 0.628 467 A CB -1.101 17.889 19.000 -0.017 0.000 0.814 467 A HN 0.480 nan 8.150 nan 0.000 0.444 468 T N -1.674 112.875 114.554 -0.007 0.000 2.937 468 T HA 0.074 4.424 4.350 0.000 0.000 0.260 468 T C 1.335 175.975 174.700 -0.100 0.000 1.051 468 T CA 1.133 63.207 62.100 -0.044 0.000 1.141 468 T CB -0.270 68.583 68.868 -0.026 0.000 0.879 468 T HN 0.385 nan 8.240 nan 0.000 0.459 469 F N 0.502 120.387 119.950 -0.108 0.000 2.714 469 F HA 0.222 4.749 4.527 0.000 0.000 0.294 469 F C 1.100 176.942 175.800 0.069 0.000 1.120 469 F CA -0.222 57.754 58.000 -0.041 0.000 1.398 469 F CB -0.230 38.724 39.000 -0.077 0.000 1.120 469 F HN 0.242 nan 8.300 nan 0.000 0.589 470 H N 2.267 121.450 119.070 0.189 0.000 3.460 470 H HA 0.102 4.658 4.556 0.000 0.000 0.238 470 H C 1.799 177.151 175.328 0.040 0.000 1.752 470 H CA -0.288 55.825 56.048 0.108 0.000 1.503 470 H CB -0.273 29.540 29.762 0.085 0.000 1.830 470 H HN 0.359 nan 8.280 nan 0.000 0.614 471 I N -1.913 118.741 120.570 0.140 0.000 3.001 471 I HA 0.044 4.214 4.170 0.000 0.000 0.268 471 I C 0.203 176.332 176.117 0.021 0.000 1.267 471 I CA 0.829 62.156 61.300 0.046 0.000 1.472 471 I CB 0.095 38.108 38.000 0.022 0.000 1.089 471 I HN 0.322 nan 8.210 nan 0.000 0.468 472 E N 0.897 121.109 120.200 0.020 0.000 2.320 472 E HA 0.336 4.686 4.350 0.000 0.000 0.264 472 E C -0.010 176.513 176.600 -0.128 0.000 0.923 472 E CA -0.783 55.596 56.400 -0.035 0.000 0.796 472 E CB 2.108 31.807 29.700 -0.001 0.000 1.262 472 E HN 0.002 nan 8.360 nan 0.000 0.428 473 K N 0.330 120.565 120.400 -0.275 0.000 2.362 473 K HA -0.042 4.278 4.320 0.000 0.000 0.200 473 K C 1.248 177.364 176.600 -0.806 0.000 1.046 473 K CA 1.050 56.972 56.287 -0.608 0.000 0.952 473 K CB 0.105 32.072 32.500 -0.888 0.000 0.753 473 K HN 0.586 nan 8.250 nan 0.000 0.466 474 G N -0.395 108.177 108.800 -0.379 0.000 3.192 474 G HA2 -0.039 3.921 3.960 0.000 0.000 0.239 474 G HA3 -0.039 3.921 3.960 0.000 0.000 0.239 474 G C 1.049 175.984 174.900 0.059 0.000 1.084 474 G CA -0.156 44.959 45.100 0.024 0.000 0.784 474 G HN 0.070 nan 8.290 nan 0.000 0.540 475 T N 1.847 116.393 114.554 -0.014 0.000 2.624 475 T HA -0.184 4.166 4.350 0.000 0.000 0.268 475 T C 2.383 177.038 174.700 -0.076 0.000 1.041 475 T CA 1.003 63.097 62.100 -0.011 0.000 1.159 475 T CB -0.258 68.615 68.868 0.009 0.000 0.863 475 T HN 0.168 nan 8.240 nan 0.000 0.434 476 L N 0.615 121.747 121.223 -0.151 0.000 2.043 476 L HA -0.204 4.136 4.340 0.000 0.000 0.212 476 L C 2.925 179.793 176.870 -0.003 0.000 1.075 476 L CA 1.299 56.046 54.840 -0.156 0.000 0.752 476 L CB -0.840 41.150 42.059 -0.114 0.000 0.891 476 L HN 0.462 nan 8.230 nan 0.000 0.432 477 C N -0.822 118.537 119.300 0.099 0.000 2.411 477 C HA -0.185 4.275 4.460 0.000 0.000 0.279 477 C C 2.570 177.709 174.990 0.249 0.000 1.288 477 C CA 0.412 59.565 59.018 0.225 0.000 1.764 477 C CB -1.120 26.794 27.740 0.291 0.000 1.974 477 C HN 0.544 nan 8.230 nan 0.000 0.498 478 Q N 0.717 120.623 119.800 0.177 0.000 2.500 478 Q HA -0.012 4.328 4.340 0.000 0.000 0.213 478 Q C 2.349 178.449 176.000 0.167 0.000 0.974 478 Q CA 0.979 56.899 55.803 0.194 0.000 0.918 478 Q CB -0.312 28.512 28.738 0.144 0.000 0.980 478 Q HN 0.839 nan 8.270 nan 0.000 0.505 479 G N 0.123 108.978 108.800 0.092 0.000 2.450 479 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 479 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 479 G C 1.222 176.176 174.900 0.090 0.000 1.130 479 G CA 1.216 46.358 45.100 0.071 0.000 0.760 479 G HN 0.420 nan 8.290 nan 0.000 0.557 480 C N -1.681 117.624 119.300 0.007 0.000 2.553 480 C HA 0.301 4.761 4.460 0.000 0.000 0.447 480 C C 1.072 175.986 174.990 -0.128 0.000 1.351 480 C CA -0.793 58.101 59.018 -0.206 0.000 2.354 480 C CB -0.445 27.090 27.740 -0.343 0.000 2.905 480 C HN 0.415 nan 8.230 nan 0.000 0.554 481 H N 2.843 122.009 119.070 0.159 0.000 3.268 481 H HA 0.081 4.637 4.556 0.000 0.000 0.213 481 H C 0.579 176.081 175.328 0.290 0.000 1.858 481 H CA 0.419 56.592 56.048 0.208 0.000 1.386 481 H CB -1.036 28.831 29.762 0.175 0.000 1.734 481 H HN 0.763 nan 8.280 nan 0.000 0.612 482 H N -0.887 118.336 119.070 0.255 0.000 2.544 482 H HA 0.115 4.671 4.556 0.000 0.000 0.365 482 H C 0.348 175.749 175.328 0.121 0.000 1.268 482 H CA -0.882 55.272 56.048 0.175 0.000 1.400 482 H CB 0.790 30.630 29.762 0.130 0.000 1.538 482 H HN 0.093 nan 8.280 nan 0.000 0.597 483 N N -0.603 118.097 118.700 -0.001 0.000 2.741 483 N HA -0.196 4.544 4.740 0.000 0.000 0.250 483 N C -1.193 174.313 175.510 -0.008 0.000 1.115 483 N CA 1.198 54.179 53.050 -0.114 0.000 0.724 483 N CB -1.326 36.965 38.487 -0.326 0.000 1.090 483 N HN 0.592 nan 8.380 nan 0.000 0.558 484 S N -0.626 115.113 115.700 0.065 0.000 2.536 484 S HA 0.550 5.020 4.470 0.000 0.000 0.271 484 S C -2.539 172.112 174.600 0.086 0.000 1.134 484 S CA -1.016 57.232 58.200 0.080 0.000 0.897 484 S CB 2.041 65.317 63.200 0.128 0.000 1.094 484 S HN -0.126 nan 8.310 nan 0.000 0.473 485 P HA 0.186 nan 4.420 nan 0.000 0.267 485 P C -1.172 176.189 177.300 0.102 0.000 1.200 485 P CA -0.202 62.943 63.100 0.074 0.000 0.772 485 P CB 0.271 32.006 31.700 0.059 0.000 0.855 486 A N 2.525 125.415 122.820 0.117 0.000 2.484 486 A HA 0.469 4.789 4.320 0.000 0.000 0.268 486 A C 0.555 178.271 177.584 0.220 0.000 1.114 486 A CA 0.593 52.729 52.037 0.164 0.000 0.780 486 A CB -0.888 18.192 19.000 0.133 0.000 1.061 486 A HN 0.595 nan 8.150 nan 0.000 0.505 487 S N 2.000 117.841 115.700 0.234 0.000 2.615 487 S HA 0.493 4.963 4.470 0.000 0.000 0.269 487 S C 0.314 174.833 174.600 -0.134 0.000 1.161 487 S CA -0.651 57.635 58.200 0.143 0.000 0.817 487 S CB 0.431 63.654 63.200 0.037 0.000 1.131 487 S HN 0.504 nan 8.310 nan 0.000 0.467 488 L N 0.796 121.724 121.223 -0.491 0.000 2.313 488 L HA 0.136 4.476 4.340 0.000 0.000 0.214 488 L C 0.689 177.371 176.870 -0.314 0.000 1.119 488 L CA 1.353 55.787 54.840 -0.676 0.000 0.809 488 L CB -0.219 41.416 42.059 -0.707 0.000 0.933 488 L HN 0.972 nan 8.230 nan 0.000 0.449 489 T N -1.874 112.559 114.554 -0.203 0.000 3.390 489 T HA 0.416 4.766 4.350 0.000 0.000 0.351 489 T C -2.380 172.253 174.700 -0.111 0.000 1.759 489 T CA -1.475 60.542 62.100 -0.139 0.000 1.561 489 T CB 0.504 69.312 68.868 -0.099 0.000 1.011 489 T HN -0.115 nan 8.240 nan 0.000 0.689 490 P HA 0.321 nan 4.420 nan 0.000 0.271 490 P C -2.005 175.265 177.300 -0.050 0.000 1.218 490 P CA -1.065 61.949 63.100 -0.143 0.000 0.780 490 P CB -0.000 31.415 31.700 -0.474 0.000 0.901 491 P HA 0.150 nan 4.420 nan 0.000 0.274 491 P C -0.528 176.842 177.300 0.115 0.000 1.237 491 P CA -0.304 62.831 63.100 0.059 0.000 0.793 491 P CB 0.844 32.583 31.700 0.065 0.000 0.977 492 K N 0.260 120.721 120.400 0.102 0.000 2.276 492 K HA 0.091 4.411 4.320 0.000 0.000 0.259 492 K C 1.380 178.069 176.600 0.148 0.000 1.001 492 K CA -0.491 55.876 56.287 0.133 0.000 0.927 492 K CB 0.084 32.646 32.500 0.103 0.000 0.969 492 K HN 0.431 nan 8.250 nan 0.000 0.490 493 C N 1.187 120.581 119.300 0.157 0.000 2.413 493 C HA -0.162 4.299 4.460 0.000 0.000 0.277 493 C C 2.488 177.553 174.990 0.124 0.000 1.265 493 C CA 1.179 60.277 59.018 0.133 0.000 1.752 493 C CB -1.224 26.471 27.740 -0.075 0.000 1.998 493 C HN 0.922 nan 8.230 nan 0.000 0.489 494 A N 1.155 124.024 122.820 0.083 0.000 2.248 494 A HA -0.040 4.280 4.320 0.000 0.000 0.210 494 A C 2.155 179.769 177.584 0.049 0.000 1.174 494 A CA 1.520 53.596 52.037 0.064 0.000 0.750 494 A CB -0.559 18.482 19.000 0.067 0.000 0.780 494 A HN 0.743 nan 8.150 nan 0.000 0.478 495 S N -2.778 112.955 115.700 0.054 0.000 2.561 495 S HA -0.012 4.458 4.470 0.000 0.000 0.225 495 S C 1.182 175.778 174.600 -0.007 0.000 0.977 495 S CA 0.941 59.158 58.200 0.028 0.000 0.926 495 S CB -0.548 62.673 63.200 0.036 0.000 0.769 495 S HN 0.517 nan 8.310 nan 0.000 0.533 496 C N -0.069 119.214 119.300 -0.029 0.000 3.913 496 C HA 0.407 4.867 4.460 0.000 0.000 0.535 496 C C 0.165 174.988 174.990 -0.279 0.000 1.470 496 C CA -0.458 58.463 59.018 -0.161 0.000 2.358 496 C CB -0.314 27.288 27.740 -0.231 0.000 3.527 496 C HN 0.578 nan 8.230 nan 0.000 0.611 497 H N 0.821 119.876 119.070 -0.025 0.000 2.459 497 H HA 0.480 5.036 4.556 0.000 0.000 0.332 497 H C 0.440 175.736 175.328 -0.054 0.000 1.094 497 H CA 1.054 57.072 56.048 -0.050 0.000 1.224 497 H CB 1.294 30.997 29.762 -0.100 0.000 1.449 497 H HN 0.463 nan 8.280 nan 0.000 0.484 498 G N 2.932 111.772 108.800 0.068 0.000 3.421 498 G HA2 -0.107 3.853 3.960 0.000 0.000 0.656 498 G HA3 -0.107 3.853 3.960 0.000 0.000 0.656 498 G C -0.545 174.364 174.900 0.015 0.000 1.007 498 G CA 0.080 45.199 45.100 0.031 0.000 0.811 498 G HN 0.965 nan 8.290 nan 0.000 0.433 506 G N 1.670 110.467 108.800 -0.004 0.000 3.155 506 G HA2 -0.126 3.834 3.960 0.000 0.000 0.213 506 G HA3 -0.126 3.834 3.960 0.000 0.000 0.213 506 G C 0.566 175.470 174.900 0.007 0.000 1.196 506 G CA 0.515 45.617 45.100 0.003 0.000 0.846 506 G HN 0.797 nan 8.290 nan 0.000 0.516 507 D N -0.276 120.124 120.400 -0.000 0.000 2.312 507 D HA -0.028 4.612 4.640 0.000 0.000 0.211 507 D C 1.318 177.630 176.300 0.020 0.000 0.964 507 D CA 0.151 54.152 54.000 0.002 0.000 0.877 507 D CB 0.086 40.878 40.800 -0.014 0.000 0.924 507 D HN 0.510 nan 8.370 nan 0.000 0.515 508 R N -0.201 120.319 120.500 0.034 0.000 2.795 508 R HA 0.558 4.898 4.340 0.000 0.000 0.275 508 R C -2.880 173.504 176.300 0.140 0.000 0.981 508 R CA -2.021 54.141 56.100 0.103 0.000 0.917 508 R CB 0.369 30.712 30.300 0.072 0.000 1.202 508 R HN -0.180 nan 8.270 nan 0.000 0.469 509 P HA 0.088 nan 4.420 nan 0.000 0.270 509 P C 0.162 177.538 177.300 0.126 0.000 1.223 509 P CA -0.119 63.038 63.100 0.097 0.000 0.785 509 P CB 0.444 32.152 31.700 0.013 0.000 0.923 510 G N 0.460 109.285 108.800 0.041 0.000 2.631 510 G HA2 0.056 4.016 3.960 0.000 0.000 0.271 510 G HA3 0.056 4.016 3.960 0.000 0.000 0.271 510 G C 1.026 175.891 174.900 -0.059 0.000 1.302 510 G CA -0.650 44.461 45.100 0.018 0.000 1.002 510 G HN 0.526 nan 8.290 nan 0.000 0.519 511 L N -0.489 120.690 121.223 -0.074 0.000 1.988 511 L HA -0.067 4.273 4.340 0.000 0.000 0.207 511 L C 3.011 179.751 176.870 -0.217 0.000 1.071 511 L CA 2.078 56.800 54.840 -0.197 0.000 0.744 511 L CB -0.361 41.648 42.059 -0.084 0.000 0.893 511 L HN 0.792 nan 8.230 nan 0.000 0.433 512 K N 0.029 120.374 120.400 -0.091 0.000 2.001 512 K HA -0.258 4.062 4.320 0.000 0.000 0.214 512 K C 1.987 178.470 176.600 -0.195 0.000 1.050 512 K CA 1.872 58.086 56.287 -0.123 0.000 0.934 512 K CB -0.212 32.190 32.500 -0.163 0.000 0.718 512 K HN 0.327 nan 8.250 nan 0.000 0.443 513 A N 0.964 123.699 122.820 -0.142 0.000 1.917 513 A HA -0.171 4.149 4.320 0.000 0.000 0.219 513 A C 2.359 179.885 177.584 -0.097 0.000 1.182 513 A CA 2.247 54.237 52.037 -0.079 0.000 0.633 513 A CB -0.930 18.046 19.000 -0.040 0.000 0.819 513 A HN 0.581 nan 8.150 nan 0.000 0.448 514 A N -1.755 120.927 122.820 -0.231 0.000 1.969 514 A HA -0.042 4.278 4.320 0.000 0.000 0.218 514 A C 2.088 179.483 177.584 -0.315 0.000 1.169 514 A CA 1.378 53.192 52.037 -0.372 0.000 0.635 514 A CB -0.710 17.827 19.000 -0.773 0.000 0.810 514 A HN 0.662 nan 8.150 nan 0.000 0.445 515 Y N -1.198 118.991 120.300 -0.185 0.000 2.184 515 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 515 Y C 2.622 178.480 175.900 -0.070 0.000 1.129 515 Y CA 1.609 59.610 58.100 -0.165 0.000 1.144 515 Y CB -0.378 38.010 38.460 -0.120 0.000 0.995 515 Y HN 0.442 nan 8.280 nan 0.000 0.513 516 H N -0.602 118.474 119.070 0.010 0.000 2.353 516 H HA -0.239 4.317 4.556 0.000 0.000 0.300 516 H C 2.264 177.538 175.328 -0.090 0.000 1.090 516 H CA 1.322 57.346 56.048 -0.041 0.000 1.327 516 H CB 0.026 29.785 29.762 -0.006 0.000 1.383 516 H HN 0.402 nan 8.280 nan 0.000 0.508 517 Q N 0.824 120.651 119.800 0.044 0.000 2.084 517 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 517 Q C 2.409 178.342 176.000 -0.113 0.000 0.978 517 Q CA 1.541 57.331 55.803 -0.021 0.000 0.844 517 Q CB 0.112 28.853 28.738 0.005 0.000 0.898 517 Q HN 0.482 nan 8.270 nan 0.000 0.426 518 Q N -0.506 119.163 119.800 -0.218 0.000 2.016 518 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 518 Q C 2.268 178.026 176.000 -0.403 0.000 0.978 518 Q CA 1.794 57.329 55.803 -0.446 0.000 0.833 518 Q CB -0.100 28.244 28.738 -0.655 0.000 0.895 518 Q HN 0.552 nan 8.270 nan 0.000 0.427 519 C N 0.610 119.701 119.300 -0.349 0.000 2.386 519 C HA -0.182 4.278 4.460 0.000 0.000 0.279 519 C C 2.730 177.377 174.990 -0.571 0.000 1.208 519 C CA 1.091 59.831 59.018 -0.465 0.000 1.747 519 C CB -1.144 26.387 27.740 -0.349 0.000 2.046 519 C HN 0.616 nan 8.230 nan 0.000 0.453 520 M N 1.052 120.451 119.600 -0.335 0.000 2.213 520 M HA -0.037 4.443 4.480 0.000 0.000 0.263 520 M C 2.343 178.556 176.300 -0.144 0.000 1.062 520 M CA 1.882 57.048 55.300 -0.223 0.000 1.105 520 M CB -0.761 31.749 32.600 -0.150 0.000 1.385 520 M HN 0.666 nan 8.290 nan 0.000 0.417 521 G N -0.477 108.236 108.800 -0.145 0.000 2.394 521 G HA2 -0.213 3.748 3.960 0.000 0.000 0.215 521 G HA3 -0.213 3.748 3.960 0.000 0.000 0.215 521 G C 1.680 176.550 174.900 -0.050 0.000 1.165 521 G CA 0.817 45.877 45.100 -0.067 0.000 0.784 521 G HN 0.536 nan 8.290 nan 0.000 0.535 522 C N 0.497 119.727 119.300 -0.116 0.000 2.432 522 C HA -0.053 4.407 4.460 0.000 0.000 0.277 522 C C 2.567 177.599 174.990 0.069 0.000 1.249 522 C CA 1.530 60.521 59.018 -0.044 0.000 1.725 522 C CB -1.411 26.270 27.740 -0.098 0.000 2.028 522 C HN 0.643 nan 8.230 nan 0.000 0.477 523 H N -0.304 118.744 119.070 -0.036 0.000 2.422 523 H HA -0.146 4.410 4.556 0.000 0.000 0.298 523 H C 1.821 177.136 175.328 -0.021 0.000 1.098 523 H CA 1.552 57.583 56.048 -0.029 0.000 1.315 523 H CB -0.048 29.689 29.762 -0.042 0.000 1.382 523 H HN 0.541 nan 8.280 nan 0.000 0.523 524 D N 0.425 120.885 120.400 0.099 0.000 2.084 524 D HA -0.085 4.555 4.640 0.000 0.000 0.196 524 D C 2.263 178.591 176.300 0.047 0.000 0.985 524 D CA 0.904 54.936 54.000 0.053 0.000 0.826 524 D CB -0.103 40.716 40.800 0.030 0.000 0.978 524 D HN 0.280 nan 8.370 nan 0.000 0.456 525 R N -0.211 120.319 120.500 0.050 0.000 2.096 525 R HA 0.055 4.395 4.340 0.000 0.000 0.235 525 R C 2.209 178.539 176.300 0.050 0.000 1.127 525 R CA 0.917 57.048 56.100 0.051 0.000 0.968 525 R CB -0.086 30.250 30.300 0.060 0.000 0.861 525 R HN 0.230 nan 8.270 nan 0.000 0.440 526 M N 0.312 119.947 119.600 0.058 0.000 2.561 526 M HA 0.069 4.549 4.480 0.000 0.000 0.238 526 M C -0.135 176.183 176.300 0.030 0.000 1.131 526 M CA 0.602 55.931 55.300 0.049 0.000 1.046 526 M CB 0.282 32.918 32.600 0.061 0.000 1.532 526 M HN -0.054 nan 8.290 nan 0.000 0.497 527 K N 1.159 121.576 120.400 0.028 0.000 3.096 527 K HA -0.135 4.185 4.320 0.000 0.000 0.266 527 K C -0.901 175.693 176.600 -0.010 0.000 1.043 527 K CA 0.201 56.494 56.287 0.011 0.000 0.758 527 K CB -1.570 30.934 32.500 0.007 0.000 1.260 527 K HN 0.244 nan 8.250 nan 0.000 0.481 528 I N 2.162 122.722 120.570 -0.018 0.000 2.294 528 I HA -0.026 4.144 4.170 0.000 0.000 0.295 528 I C 1.830 177.883 176.117 -0.106 0.000 1.098 528 I CA 0.303 61.549 61.300 -0.090 0.000 1.277 528 I CB 0.437 38.329 38.000 -0.179 0.000 1.434 528 I HN 0.304 nan 8.210 nan 0.000 0.498 529 E N 4.668 124.817 120.200 -0.085 0.000 2.481 529 E HA -0.138 4.212 4.350 0.000 0.000 0.195 529 E C 1.073 177.609 176.600 -0.106 0.000 1.047 529 E CA 0.157 56.513 56.400 -0.074 0.000 0.867 529 E CB 0.274 29.945 29.700 -0.048 0.000 0.858 529 E HN 0.337 nan 8.360 nan 0.000 0.513 530 K N 1.716 122.023 120.400 -0.155 0.000 1.977 530 K HA -0.119 4.201 4.320 0.000 0.000 0.231 530 K C -1.347 175.172 176.600 -0.136 0.000 1.040 530 K CA 1.898 58.092 56.287 -0.156 0.000 1.029 530 K CB -1.286 31.093 32.500 -0.202 0.000 0.737 530 K HN 0.335 nan 8.250 nan 0.000 0.446 531 P HA 0.280 nan 4.420 nan 0.000 0.293 531 P C -1.492 175.762 177.300 -0.076 0.000 1.300 531 P CA -0.319 62.719 63.100 -0.102 0.000 0.792 531 P CB 1.808 33.464 31.700 -0.072 0.000 0.925 532 A N 3.420 126.206 122.820 -0.056 0.000 2.371 532 A HA 0.177 4.497 4.320 0.000 0.000 0.257 532 A C 1.220 178.779 177.584 -0.040 0.000 1.089 532 A CA -0.466 51.548 52.037 -0.039 0.000 0.794 532 A CB -0.106 18.872 19.000 -0.035 0.000 1.029 532 A HN 0.501 nan 8.150 nan 0.000 0.488 533 N N 0.757 119.438 118.700 -0.032 0.000 2.573 533 N HA -0.079 4.662 4.740 0.000 0.000 0.187 533 N C 1.123 176.581 175.510 -0.086 0.000 1.107 533 N CA 1.527 54.537 53.050 -0.067 0.000 0.918 533 N CB 0.111 38.566 38.487 -0.053 0.000 0.966 533 N HN 0.675 nan 8.380 nan 0.000 0.448 534 T N -0.881 113.639 114.554 -0.057 0.000 3.022 534 T HA 0.312 4.662 4.350 0.000 0.000 0.250 534 T C 0.343 175.020 174.700 -0.038 0.000 1.060 534 T CA -0.211 61.865 62.100 -0.040 0.000 1.013 534 T CB 0.162 69.017 68.868 -0.022 0.000 0.982 534 T HN 0.154 nan 8.240 nan 0.000 0.508 535 A N 0.413 123.200 122.820 -0.055 0.000 2.736 535 A HA 0.433 4.753 4.320 0.000 0.000 0.335 535 A C 1.574 179.106 177.584 -0.088 0.000 1.446 535 A CA -0.521 51.486 52.037 -0.049 0.000 1.028 535 A CB -0.789 18.184 19.000 -0.044 0.000 1.154 535 A HN 0.602 nan 8.150 nan 0.000 0.507 536 C N 0.894 120.153 119.300 -0.069 0.000 2.422 536 C HA -0.102 4.358 4.460 0.000 0.000 0.279 536 C C 2.409 177.289 174.990 -0.182 0.000 1.305 536 C CA 1.036 59.972 59.018 -0.136 0.000 1.757 536 C CB -1.039 26.668 27.740 -0.055 0.000 1.962 536 C HN 0.656 nan 8.230 nan 0.000 0.499 537 V N 1.138 121.024 119.914 -0.046 0.000 2.809 537 V HA -0.134 3.987 4.120 0.000 0.000 0.256 537 V C 1.705 177.773 176.094 -0.043 0.000 1.080 537 V CA 1.975 64.286 62.300 0.018 0.000 1.102 537 V CB -0.610 31.265 31.823 0.086 0.000 0.705 537 V HN 0.449 nan 8.190 nan 0.000 0.475 538 D N -1.647 118.699 120.400 -0.091 0.000 2.348 538 D HA -0.071 4.569 4.640 0.000 0.000 0.216 538 D C 1.756 177.986 176.300 -0.117 0.000 0.970 538 D CA 0.839 54.790 54.000 -0.082 0.000 0.889 538 D CB 0.005 40.761 40.800 -0.073 0.000 0.912 538 D HN 0.437 nan 8.370 nan 0.000 0.524 539 C N -0.731 118.423 119.300 -0.242 0.000 2.800 539 C HA 0.214 4.674 4.460 0.000 0.000 0.379 539 C C -0.265 174.570 174.990 -0.260 0.000 1.304 539 C CA -0.104 58.735 59.018 -0.298 0.000 1.960 539 C CB -0.454 26.982 27.740 -0.507 0.000 2.599 539 C HN 0.376 nan 8.230 nan 0.000 0.578 540 H N -0.927 118.089 119.070 -0.091 0.000 3.017 540 H HA 0.542 5.098 4.556 0.000 0.000 0.340 540 H C -1.069 174.267 175.328 0.014 0.000 1.014 540 H CA -0.766 55.251 56.048 -0.051 0.000 1.341 540 H CB -0.057 29.668 29.762 -0.063 0.000 1.739 540 H HN -0.002 nan 8.280 nan 0.000 0.506 541 K N 1.854 122.396 120.400 0.237 0.000 2.219 541 K HA 0.158 4.478 4.320 0.000 0.000 0.258 541 K C -0.039 176.763 176.600 0.338 0.000 1.008 541 K CA -0.567 55.857 56.287 0.228 0.000 0.928 541 K CB 0.913 33.491 32.500 0.130 0.000 0.983 541 K HN 0.656 nan 8.250 nan 0.000 0.484 542 E N 1.385 121.747 120.200 0.270 0.000 2.438 542 E HA -0.048 4.302 4.350 0.000 0.000 0.261 542 E C 0.281 176.905 176.600 0.041 0.000 1.103 542 E CA 0.099 56.579 56.400 0.132 0.000 0.959 542 E CB 0.539 30.278 29.700 0.065 0.000 0.958 542 E HN 0.251 nan 8.360 nan 0.000 0.447 543 R N 0.000 120.464 120.500 -0.059 0.000 2.786 543 R HA 0.000 4.340 4.340 0.000 0.000 0.208 543 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 543 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 543 R HN 0.000 nan 8.270 nan 0.000 0.535