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_C 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 GKXXXXXXGD RPGLKAAYHQ QCMGCHDRMK IEKPANTACV DATA SEQUENCE DCHKERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.306 177.300 0.009 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 0.244 109.051 108.800 0.011 0.000 2.532 39 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 39 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 39 G C -0.788 174.119 174.900 0.012 0.000 1.349 39 G CA -0.410 44.697 45.100 0.011 0.000 1.038 39 G HN 0.635 nan 8.290 nan 0.000 0.518 40 E N -0.280 119.927 120.200 0.011 0.000 2.266 40 E HA 0.261 4.611 4.350 0.000 0.000 0.277 40 E C -0.154 176.458 176.600 0.021 0.000 1.018 40 E CA -0.528 55.880 56.400 0.013 0.000 0.840 40 E CB 0.656 30.360 29.700 0.007 0.000 1.082 40 E HN 0.144 nan 8.360 nan 0.000 0.395 41 K N 3.685 124.100 120.400 0.026 0.000 2.249 41 K HA 0.318 4.638 4.320 0.000 0.000 0.280 41 K C -0.180 176.449 176.600 0.048 0.000 1.033 41 K CA -0.068 56.242 56.287 0.040 0.000 0.946 41 K CB 1.136 33.661 32.500 0.040 0.000 1.005 41 K HN 0.462 nan 8.250 nan 0.000 0.469 42 R N 0.288 120.829 120.500 0.067 0.000 2.837 42 R HA 0.439 4.779 4.340 0.000 0.000 0.271 42 R C -0.157 176.223 176.300 0.135 0.000 0.993 42 R CA -0.597 55.553 56.100 0.084 0.000 0.931 42 R CB 1.775 32.116 30.300 0.069 0.000 1.206 42 R HN 0.664 nan 8.270 nan 0.000 0.474 43 A N 0.608 123.528 122.820 0.166 0.000 2.508 43 A HA 0.055 4.375 4.320 0.000 0.000 0.257 43 A C 0.214 177.995 177.584 0.328 0.000 1.226 43 A CA -0.052 52.146 52.037 0.269 0.000 0.947 43 A CB 0.177 19.312 19.000 0.224 0.000 1.079 43 A HN 0.739 nan 8.150 nan 0.000 0.531 44 D N -0.204 120.333 120.400 0.229 0.000 2.501 44 D HA 0.173 4.813 4.640 0.000 0.000 0.224 44 D C -0.025 176.391 176.300 0.194 0.000 1.202 44 D CA -0.239 53.899 54.000 0.230 0.000 0.829 44 D CB -0.505 40.417 40.800 0.202 0.000 1.023 44 D HN 0.321 nan 8.370 nan 0.000 0.499 45 L N 0.827 122.140 121.223 0.149 0.000 2.410 45 L HA 0.330 4.670 4.340 0.000 0.000 0.273 45 L C 0.292 177.221 176.870 0.097 0.000 1.152 45 L CA 0.074 54.977 54.840 0.106 0.000 0.855 45 L CB 0.810 42.905 42.059 0.061 0.000 1.129 45 L HN -0.078 nan 8.230 nan 0.000 0.463 46 I N 2.918 123.576 120.570 0.146 0.000 2.499 46 I HA 0.212 4.382 4.170 0.000 0.000 0.288 46 I C -0.222 175.938 176.117 0.072 0.000 1.048 46 I CA -0.491 60.877 61.300 0.114 0.000 1.062 46 I CB 2.193 40.317 38.000 0.207 0.000 1.238 46 I HN 0.582 nan 8.210 nan 0.000 0.426 47 E N 6.919 127.120 120.200 0.001 0.000 1.996 47 E HA 0.315 4.665 4.350 0.000 0.000 0.280 47 E C -0.550 176.011 176.600 -0.065 0.000 1.092 47 E CA -0.406 55.977 56.400 -0.029 0.000 0.862 47 E CB 0.860 30.536 29.700 -0.040 0.000 1.066 47 E HN 0.431 nan 8.360 nan 0.000 0.396 48 I N 2.450 122.949 120.570 -0.118 0.000 2.483 48 I HA 0.072 4.242 4.170 0.000 0.000 0.291 48 I C 1.157 177.154 176.117 -0.200 0.000 1.112 48 I CA 0.393 61.562 61.300 -0.219 0.000 1.350 48 I CB 0.474 38.211 38.000 -0.438 0.000 1.419 48 I HN 0.552 nan 8.210 nan 0.000 0.523 49 G N 4.114 112.840 108.800 -0.122 0.000 4.552 49 G HA2 0.364 4.324 3.960 0.000 0.000 0.281 49 G HA3 0.364 4.324 3.960 0.000 0.000 0.281 49 G C 1.009 175.893 174.900 -0.026 0.000 1.037 49 G CA 0.377 45.434 45.100 -0.072 0.000 0.806 49 G HN 0.702 nan 8.290 nan 0.000 0.495 50 A N 0.610 123.425 122.820 -0.008 0.000 1.972 50 A HA 0.003 4.323 4.320 0.000 0.000 0.219 50 A C 2.252 179.923 177.584 0.145 0.000 1.169 50 A CA 1.265 53.357 52.037 0.091 0.000 0.635 50 A CB -0.301 18.825 19.000 0.211 0.000 0.810 50 A HN 0.434 nan 8.150 nan 0.000 0.446 51 M N -1.168 118.524 119.600 0.153 0.000 2.374 51 M HA -0.123 4.357 4.480 0.000 0.000 0.264 51 M C 1.939 178.365 176.300 0.210 0.000 1.067 51 M CA 1.398 56.853 55.300 0.257 0.000 1.103 51 M CB -0.449 32.245 32.600 0.156 0.000 1.402 51 M HN 0.575 nan 8.290 nan 0.000 0.444 52 E N 0.997 121.247 120.200 0.083 0.000 2.267 52 E HA -0.228 4.122 4.350 0.000 0.000 0.197 52 E C 2.005 178.594 176.600 -0.017 0.000 0.998 52 E CA 0.836 57.257 56.400 0.036 0.000 0.830 52 E CB 0.001 29.705 29.700 0.005 0.000 0.751 52 E HN 0.365 nan 8.360 nan 0.000 0.491 53 R N -0.605 119.838 120.500 -0.094 0.000 2.139 53 R HA -0.175 4.165 4.340 0.000 0.000 0.243 53 R C 1.388 177.443 176.300 -0.409 0.000 1.145 53 R CA 1.604 57.520 56.100 -0.307 0.000 0.976 53 R CB -0.136 29.865 30.300 -0.498 0.000 0.866 53 R HN 0.211 nan 8.270 nan 0.000 0.449 54 F N -1.208 118.746 119.950 0.008 0.000 2.619 54 F HA 0.341 4.869 4.527 0.000 0.000 0.293 54 F C 1.212 177.014 175.800 0.003 0.000 1.119 54 F CA 0.505 58.508 58.000 0.006 0.000 1.445 54 F CB 1.025 40.031 39.000 0.009 0.000 1.119 54 F HN 0.207 nan 8.300 nan 0.000 0.573 55 G N -0.279 108.603 108.800 0.137 0.000 2.317 55 G HA2 0.118 4.078 3.960 0.000 0.000 0.293 55 G HA3 0.118 4.078 3.960 0.000 0.000 0.293 55 G C -1.608 173.325 174.900 0.055 0.000 1.287 55 G CA -1.174 43.973 45.100 0.078 0.000 0.850 55 G HN -0.139 nan 8.290 nan 0.000 0.515 56 K N 0.542 120.964 120.400 0.037 0.000 2.447 56 K HA 0.279 4.599 4.320 0.000 0.000 0.281 56 K C 0.277 176.894 176.600 0.029 0.000 1.031 56 K CA -0.182 56.121 56.287 0.026 0.000 1.019 56 K CB -0.008 32.503 32.500 0.017 0.000 0.918 56 K HN 0.358 nan 8.250 nan 0.000 0.476 57 L N 4.464 125.703 121.223 0.026 0.000 2.416 57 L HA 0.010 4.350 4.340 0.000 0.000 0.272 57 L C 1.064 177.941 176.870 0.011 0.000 1.161 57 L CA -0.516 54.338 54.840 0.024 0.000 0.845 57 L CB 0.640 42.716 42.059 0.029 0.000 1.119 57 L HN 0.725 nan 8.230 nan 0.000 0.464 58 D N 1.914 122.313 120.400 -0.002 0.000 2.183 58 D HA 0.106 4.746 4.640 0.000 0.000 0.203 58 D C 0.354 176.639 176.300 -0.024 0.000 0.969 58 D CA 1.240 55.230 54.000 -0.017 0.000 0.842 58 D CB 0.278 41.058 40.800 -0.034 0.000 0.957 58 D HN 0.261 nan 8.370 nan 0.000 0.484 59 L N 0.232 121.440 121.223 -0.025 0.000 2.333 59 L HA 0.385 4.726 4.340 0.000 0.000 0.263 59 L C -2.333 174.585 176.870 0.079 0.000 1.014 59 L CA -2.193 52.637 54.840 -0.016 0.000 0.820 59 L CB 2.095 44.036 42.059 -0.196 0.000 1.352 59 L HN -0.329 nan 8.230 nan 0.000 0.421 60 P HA -0.013 nan 4.420 nan 0.000 0.264 60 P C -0.736 176.640 177.300 0.127 0.000 1.179 60 P CA 0.135 63.294 63.100 0.099 0.000 0.763 60 P CB 0.295 32.051 31.700 0.093 0.000 0.806 61 K N 0.629 121.054 120.400 0.043 0.000 2.402 61 K HA 0.136 4.456 4.320 0.000 0.000 0.265 61 K C -0.317 176.243 176.600 -0.066 0.000 0.978 61 K CA -0.201 56.075 56.287 -0.019 0.000 0.913 61 K CB 0.134 32.612 32.500 -0.036 0.000 0.954 61 K HN 0.147 nan 8.250 nan 0.000 0.511 62 V N 1.843 121.663 119.914 -0.157 0.000 2.328 62 V HA 0.217 4.337 4.120 0.000 0.000 0.278 62 V C 0.019 176.067 176.094 -0.077 0.000 1.021 62 V CA -0.918 61.268 62.300 -0.190 0.000 0.838 62 V CB 0.993 32.605 31.823 -0.351 0.000 0.999 62 V HN 0.855 nan 8.190 nan 0.000 0.447 63 A N 5.581 128.390 122.820 -0.018 0.000 2.524 63 A HA 0.525 4.845 4.320 0.000 0.000 0.250 63 A C -0.788 176.870 177.584 0.122 0.000 1.078 63 A CA 0.312 52.374 52.037 0.040 0.000 0.761 63 A CB -0.227 18.788 19.000 0.025 0.000 1.012 63 A HN 0.809 nan 8.150 nan 0.000 0.500 64 F N 2.548 122.480 119.950 -0.032 0.000 2.539 64 F HA 0.551 5.078 4.527 0.000 0.000 0.318 64 F C 0.085 175.928 175.800 0.072 0.000 1.135 64 F CA -0.706 57.286 58.000 -0.013 0.000 0.915 64 F CB 1.694 40.629 39.000 -0.108 0.000 1.176 64 F HN 0.583 nan 8.300 nan 0.000 0.440 65 R N 5.340 125.597 120.500 -0.405 0.000 2.204 65 R HA 0.148 4.489 4.340 0.000 0.000 0.341 65 R C 1.101 177.218 176.300 -0.305 0.000 1.035 65 R CA -0.364 55.612 56.100 -0.207 0.000 0.887 65 R CB 0.392 30.619 30.300 -0.122 0.000 1.114 65 R HN 0.756 nan 8.270 nan 0.000 0.473 66 H N 2.497 121.513 119.070 -0.090 0.000 2.363 66 H HA -0.094 4.462 4.556 0.000 0.000 0.301 66 H C 0.455 175.844 175.328 0.102 0.000 1.074 66 H CA 1.699 57.803 56.048 0.094 0.000 1.354 66 H CB 0.684 30.617 29.762 0.285 0.000 1.397 66 H HN 0.555 nan 8.280 nan 0.000 0.516 67 D N 0.325 120.850 120.400 0.209 0.000 2.144 67 D HA -0.152 4.488 4.640 0.000 0.000 0.200 67 D C 2.286 178.610 176.300 0.039 0.000 0.978 67 D CA 0.741 54.832 54.000 0.152 0.000 0.833 67 D CB -0.294 40.585 40.800 0.133 0.000 0.961 67 D HN 0.535 nan 8.370 nan 0.000 0.470 68 Q N -0.103 119.681 119.800 -0.027 0.000 2.124 68 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 68 Q C 1.554 177.439 176.000 -0.191 0.000 0.977 68 Q CA 1.443 57.174 55.803 -0.120 0.000 0.850 68 Q CB -0.042 28.591 28.738 -0.176 0.000 0.901 68 Q HN 0.413 nan 8.270 nan 0.000 0.429 69 H N -0.376 118.575 119.070 -0.199 0.000 2.372 69 H HA -0.042 4.514 4.556 0.000 0.000 0.301 69 H C 2.325 177.611 175.328 -0.070 0.000 1.065 69 H CA 2.221 58.175 56.048 -0.157 0.000 1.364 69 H CB -0.007 29.618 29.762 -0.228 0.000 1.406 69 H HN 0.505 nan 8.280 nan 0.000 0.521 70 T N -2.499 112.077 114.554 0.037 0.000 2.788 70 T HA -0.161 4.189 4.350 0.000 0.000 0.268 70 T C 2.052 176.786 174.700 0.056 0.000 1.044 70 T CA 1.609 63.748 62.100 0.065 0.000 1.139 70 T CB -0.685 68.253 68.868 0.116 0.000 0.867 70 T HN 0.219 nan 8.240 nan 0.000 0.454 71 T N 2.276 116.848 114.554 0.030 0.000 2.622 71 T HA 0.015 4.365 4.350 0.000 0.000 0.266 71 T C 2.508 177.206 174.700 -0.003 0.000 1.047 71 T CA 1.532 63.639 62.100 0.012 0.000 1.159 71 T CB -0.945 67.921 68.868 -0.004 0.000 0.863 71 T HN 0.579 nan 8.240 nan 0.000 0.422 72 A N 0.920 123.720 122.820 -0.034 0.000 1.873 72 A HA -0.115 4.205 4.320 0.000 0.000 0.218 72 A C 2.606 180.197 177.584 0.011 0.000 1.193 72 A CA 1.873 53.890 52.037 -0.034 0.000 0.629 72 A CB -1.193 17.754 19.000 -0.089 0.000 0.826 72 A HN 0.357 nan 8.150 nan 0.000 0.447 73 V N -0.375 119.563 119.914 0.040 0.000 2.295 73 V HA -0.245 3.875 4.120 0.000 0.000 0.246 73 V C 2.725 178.851 176.094 0.052 0.000 1.049 73 V CA 2.480 64.819 62.300 0.065 0.000 1.024 73 V CB -1.392 30.491 31.823 0.100 0.000 0.648 73 V HN 0.623 nan 8.190 nan 0.000 0.447 74 T N 0.583 115.167 114.554 0.049 0.000 2.685 74 T HA -0.203 4.147 4.350 0.000 0.000 0.268 74 T C 1.782 176.500 174.700 0.030 0.000 1.034 74 T CA 1.763 63.888 62.100 0.042 0.000 1.149 74 T CB -0.648 68.244 68.868 0.041 0.000 0.860 74 T HN 0.647 nan 8.240 nan 0.000 0.449 75 G N 0.105 108.919 108.800 0.022 0.000 2.598 75 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 75 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 75 G C 1.345 176.255 174.900 0.017 0.000 1.131 75 G CA 0.100 45.209 45.100 0.015 0.000 0.785 75 G HN 0.431 nan 8.290 nan 0.000 0.539 76 M N -0.151 119.463 119.600 0.024 0.000 2.502 76 M HA 0.230 4.710 4.480 0.000 0.000 0.243 76 M C 1.690 178.006 176.300 0.026 0.000 1.130 76 M CA 0.719 56.035 55.300 0.026 0.000 1.055 76 M CB 0.643 33.264 32.600 0.036 0.000 1.457 76 M HN 0.310 nan 8.290 nan 0.000 0.488 77 G N 1.701 110.517 108.800 0.027 0.000 2.132 77 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 77 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 77 G C -0.062 174.855 174.900 0.030 0.000 1.000 77 G CA 0.045 45.160 45.100 0.026 0.000 0.693 77 G HN 0.403 nan 8.290 nan 0.000 0.515 78 K N -0.242 120.180 120.400 0.037 0.000 2.354 78 K HA 0.726 5.046 4.320 0.000 0.000 0.238 78 K C -0.067 176.565 176.600 0.053 0.000 1.068 78 K CA -0.313 55.999 56.287 0.043 0.000 0.925 78 K CB 1.280 33.809 32.500 0.048 0.000 1.286 78 K HN 0.272 nan 8.250 nan 0.000 0.500 79 D N -1.994 118.444 120.400 0.062 0.000 3.057 79 D HA 0.089 4.729 4.640 0.000 0.000 0.328 79 D C 0.804 177.164 176.300 0.100 0.000 1.317 79 D CA -0.538 53.508 54.000 0.076 0.000 0.973 79 D CB -0.287 40.551 40.800 0.064 0.000 1.424 79 D HN 0.446 nan 8.370 nan 0.000 0.569 80 C N 0.440 119.814 119.300 0.123 0.000 2.411 80 C HA 0.173 4.633 4.460 0.000 0.000 0.279 80 C C 2.698 177.783 174.990 0.158 0.000 1.288 80 C CA 1.392 60.521 59.018 0.186 0.000 1.764 80 C CB -1.645 26.208 27.740 0.188 0.000 1.974 80 C HN 0.686 nan 8.230 nan 0.000 0.498 81 A N 0.489 123.366 122.820 0.095 0.000 2.178 81 A HA 0.169 4.489 4.320 0.000 0.000 0.218 81 A C 2.269 179.863 177.584 0.018 0.000 1.157 81 A CA 1.593 53.663 52.037 0.056 0.000 0.689 81 A CB -0.513 18.508 19.000 0.035 0.000 0.787 81 A HN 0.600 nan 8.150 nan 0.000 0.465 82 A N -2.021 120.817 122.820 0.031 0.000 2.067 82 A HA -0.010 4.310 4.320 0.000 0.000 0.219 82 A C 1.848 179.405 177.584 -0.045 0.000 1.158 82 A CA 1.633 53.675 52.037 0.009 0.000 0.661 82 A CB -0.553 18.476 19.000 0.049 0.000 0.801 82 A HN 0.599 nan 8.150 nan 0.000 0.452 83 C N -2.392 116.869 119.300 -0.066 0.000 3.480 83 C HA 0.329 4.789 4.460 0.000 0.000 0.480 83 C C 0.337 175.062 174.990 -0.441 0.000 1.410 83 C CA -0.562 58.307 59.018 -0.249 0.000 2.172 83 C CB -0.371 27.344 27.740 -0.042 0.000 3.162 83 C HN 0.546 nan 8.230 nan 0.000 0.635 84 H N 1.735 120.779 119.070 -0.044 0.000 2.489 84 H HA 0.395 4.951 4.556 0.000 0.000 0.343 84 H C -0.452 174.844 175.328 -0.054 0.000 1.086 84 H CA 0.082 56.108 56.048 -0.036 0.000 1.198 84 H CB 1.174 30.961 29.762 0.042 0.000 1.490 84 H HN 0.281 nan 8.280 nan 0.000 0.504 85 K N 1.405 121.832 120.400 0.045 0.000 2.109 85 K HA 0.523 4.843 4.320 0.000 0.000 0.243 85 K C -0.066 176.550 176.600 0.027 0.000 1.006 85 K CA -0.691 55.598 56.287 0.004 0.000 0.917 85 K CB 1.396 33.871 32.500 -0.041 0.000 1.081 85 K HN 0.424 nan 8.250 nan 0.000 0.468 86 S N 0.037 115.743 115.700 0.009 0.000 2.599 86 S HA 0.291 4.761 4.470 0.000 0.000 0.287 86 S C 0.371 174.971 174.600 -0.000 0.000 1.105 86 S CA -0.678 57.527 58.200 0.008 0.000 0.899 86 S CB 2.251 65.457 63.200 0.010 0.000 1.100 86 S HN 0.659 nan 8.310 nan 0.000 0.482 87 K N 0.572 120.972 120.400 -0.000 0.000 2.353 87 K HA 0.321 4.641 4.320 0.000 0.000 0.206 87 K C 0.194 176.793 176.600 -0.002 0.000 1.191 87 K CA 0.594 56.880 56.287 -0.003 0.000 0.897 87 K CB 0.302 32.800 32.500 -0.003 0.000 1.283 87 K HN 0.483 nan 8.250 nan 0.000 0.477 88 D N -1.465 118.935 120.400 -0.000 0.000 2.527 88 D HA 0.247 4.887 4.640 0.000 0.000 0.224 88 D C 0.157 176.458 176.300 0.001 0.000 1.217 88 D CA 0.640 54.641 54.000 0.000 0.000 0.819 88 D CB 1.649 42.449 40.800 0.001 0.000 1.061 88 D HN 0.464 nan 8.370 nan 0.000 0.515 89 G N 1.408 110.208 108.800 0.002 0.000 2.480 89 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 89 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 89 G C 0.307 175.208 174.900 0.001 0.000 1.004 89 G CA -0.583 44.518 45.100 0.002 0.000 0.696 89 G HN 0.063 nan 8.290 nan 0.000 0.478 90 K N 1.307 121.707 120.400 -0.001 0.000 2.248 90 K HA 0.528 4.848 4.320 0.000 0.000 0.281 90 K C 0.257 176.855 176.600 -0.003 0.000 1.054 90 K CA -0.451 55.834 56.287 -0.004 0.000 0.903 90 K CB 1.342 33.839 32.500 -0.006 0.000 1.077 90 K HN 0.256 nan 8.250 nan 0.000 0.474 91 M N 2.551 122.146 119.600 -0.008 0.000 2.219 91 M HA 0.017 4.497 4.480 0.000 0.000 0.353 91 M C 0.120 176.410 176.300 -0.017 0.000 1.304 91 M CA 0.308 55.603 55.300 -0.008 0.000 1.115 91 M CB 0.945 33.530 32.600 -0.024 0.000 1.664 91 M HN 0.545 nan 8.290 nan 0.000 0.459 92 S N 3.676 119.385 115.700 0.016 0.000 2.564 92 S HA 0.236 4.706 4.470 0.000 0.000 0.278 92 S C 0.725 175.341 174.600 0.027 0.000 1.333 92 S CA -0.520 57.701 58.200 0.035 0.000 1.048 92 S CB 0.469 63.705 63.200 0.061 0.000 0.900 92 S HN 0.815 nan 8.310 nan 0.000 0.505 93 L N 3.089 124.327 121.223 0.025 0.000 2.592 93 L HA 0.256 4.596 4.340 0.000 0.000 0.227 93 L C 0.886 177.898 176.870 0.235 0.000 1.127 93 L CA 0.166 55.005 54.840 -0.001 0.000 0.884 93 L CB -0.211 41.857 42.059 0.015 0.000 1.065 93 L HN 0.520 nan 8.230 nan 0.000 0.457 94 K N 0.184 120.730 120.400 0.244 0.000 2.090 94 K HA 0.258 4.579 4.320 0.000 0.000 0.249 94 K C -0.756 175.993 176.600 0.248 0.000 0.995 94 K CA -0.792 55.626 56.287 0.219 0.000 0.914 94 K CB 1.345 33.912 32.500 0.112 0.000 1.057 94 K HN -0.233 nan 8.250 nan 0.000 0.462 95 F N 3.170 123.090 119.950 -0.049 0.000 2.424 95 F HA 0.115 4.642 4.527 0.000 0.000 0.356 95 F C 0.310 175.951 175.800 -0.264 0.000 1.110 95 F CA -0.224 57.631 58.000 -0.243 0.000 1.161 95 F CB 0.343 39.181 39.000 -0.270 0.000 1.115 95 F HN 0.488 nan 8.300 nan 0.000 0.507 96 M N 5.420 124.523 119.600 -0.829 0.000 2.333 96 M HA -0.287 4.193 4.480 0.000 0.000 0.199 96 M C -0.405 175.676 176.300 -0.365 0.000 0.376 96 M CA 1.213 56.100 55.300 -0.689 0.000 0.440 96 M CB -2.135 29.853 32.600 -1.020 0.000 1.506 96 M HN 0.800 nan 8.290 nan 0.000 0.889 97 R N -2.118 118.252 120.500 -0.216 0.000 2.712 97 R HA 0.625 4.965 4.340 0.000 0.000 0.272 97 R C -0.217 176.047 176.300 -0.059 0.000 1.032 97 R CA -1.130 54.893 56.100 -0.128 0.000 0.874 97 R CB 0.749 30.977 30.300 -0.119 0.000 1.256 97 R HN 0.105 nan 8.270 nan 0.000 0.468 98 L N -0.393 120.808 121.223 -0.038 0.000 2.354 98 L HA 0.293 4.633 4.340 0.000 0.000 0.212 98 L C -0.114 176.758 176.870 0.004 0.000 1.091 98 L CA 0.600 55.433 54.840 -0.011 0.000 0.828 98 L CB 0.059 42.111 42.059 -0.011 0.000 0.973 98 L HN 0.595 nan 8.230 nan 0.000 0.461 99 D N -0.838 119.563 120.400 0.002 0.000 2.645 99 D HA 0.226 4.866 4.640 0.000 0.000 0.228 99 D C -1.311 175.015 176.300 0.043 0.000 1.148 99 D CA -0.533 53.482 54.000 0.026 0.000 0.860 99 D CB 2.279 43.093 40.800 0.024 0.000 1.548 99 D HN -0.177 nan 8.370 nan 0.000 0.460 100 D N 1.153 121.611 120.400 0.096 0.000 2.441 100 D HA 0.167 4.807 4.640 0.000 0.000 0.221 100 D C 0.891 177.312 176.300 0.202 0.000 1.156 100 D CA -0.239 53.869 54.000 0.179 0.000 0.896 100 D CB 0.579 41.555 40.800 0.292 0.000 1.028 100 D HN 0.156 nan 8.370 nan 0.000 0.509 101 N N 0.577 119.320 118.700 0.071 0.000 2.368 101 N HA -0.036 4.704 4.740 0.000 0.000 0.176 101 N C 0.327 175.799 175.510 -0.062 0.000 1.021 101 N CA 0.470 53.538 53.050 0.029 0.000 0.888 101 N CB 0.397 38.872 38.487 -0.019 0.000 0.995 101 N HN 0.464 nan 8.380 nan 0.000 0.437 102 S N -2.101 113.410 115.700 -0.316 0.000 2.611 102 S HA 0.572 5.042 4.470 0.000 0.000 0.270 102 S C 0.363 174.362 174.600 -1.000 0.000 1.131 102 S CA -0.242 57.545 58.200 -0.689 0.000 0.826 102 S CB 1.089 64.100 63.200 -0.315 0.000 1.095 102 S HN 0.033 nan 8.310 nan 0.000 0.461 103 A N 1.464 123.623 122.820 -1.102 0.000 1.877 103 A HA 0.321 4.641 4.320 0.000 0.000 0.216 103 A C 2.366 179.786 177.584 -0.273 0.000 1.186 103 A CA 2.178 53.853 52.037 -0.603 0.000 0.620 103 A CB -1.666 17.153 19.000 -0.301 0.000 0.822 103 A HN 1.777 nan 8.150 nan 0.000 0.443 104 A N -0.460 122.223 122.820 -0.227 0.000 1.908 104 A HA -0.207 4.113 4.320 0.000 0.000 0.218 104 A C 2.031 179.547 177.584 -0.114 0.000 1.181 104 A CA 1.898 53.858 52.037 -0.129 0.000 0.627 104 A CB -0.542 18.397 19.000 -0.102 0.000 0.818 104 A HN 0.682 nan 8.150 nan 0.000 0.445 105 E N -0.243 119.868 120.200 -0.148 0.000 2.072 105 E HA -0.134 4.216 4.350 0.000 0.000 0.191 105 E C 1.958 178.501 176.600 -0.094 0.000 0.985 105 E CA 0.938 57.272 56.400 -0.111 0.000 0.801 105 E CB -0.178 29.455 29.700 -0.112 0.000 0.750 105 E HN 0.633 nan 8.360 nan 0.000 0.452 106 L N 0.687 121.858 121.223 -0.087 0.000 2.017 106 L HA -0.184 4.156 4.340 0.000 0.000 0.208 106 L C 2.792 179.699 176.870 0.061 0.000 1.073 106 L CA 1.331 56.168 54.840 -0.005 0.000 0.745 106 L CB -0.469 41.665 42.059 0.125 0.000 0.894 106 L HN 0.138 nan 8.230 nan 0.000 0.432 107 K N 0.270 120.674 120.400 0.007 0.000 2.044 107 K HA -0.284 4.036 4.320 0.000 0.000 0.210 107 K C 2.068 178.621 176.600 -0.078 0.000 1.049 107 K CA 1.967 58.206 56.287 -0.081 0.000 0.927 107 K CB 0.037 32.470 32.500 -0.110 0.000 0.713 107 K HN 0.079 nan 8.250 nan 0.000 0.443 108 E N 0.901 121.083 120.200 -0.030 0.000 2.077 108 E HA -0.152 4.198 4.350 0.000 0.000 0.193 108 E C 1.792 178.399 176.600 0.013 0.000 0.989 108 E CA 1.376 57.782 56.400 0.009 0.000 0.800 108 E CB -0.180 29.514 29.700 -0.010 0.000 0.746 108 E HN 0.367 nan 8.360 nan 0.000 0.452 109 I N -0.388 120.151 120.570 -0.053 0.000 2.127 109 I HA -0.302 3.868 4.170 0.000 0.000 0.241 109 I C 1.929 178.037 176.117 -0.016 0.000 1.075 109 I CA 1.429 62.661 61.300 -0.114 0.000 1.334 109 I CB -0.351 37.499 38.000 -0.250 0.000 1.040 109 I HN 0.191 nan 8.210 nan 0.000 0.405 110 Y N -0.191 120.171 120.300 0.103 0.000 2.145 110 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 110 Y C 2.681 178.673 175.900 0.153 0.000 1.145 110 Y CA 1.861 60.031 58.100 0.115 0.000 1.148 110 Y CB -0.608 37.822 38.460 -0.049 0.000 0.981 110 Y HN 0.204 nan 8.280 nan 0.000 0.507 111 H N -1.285 117.909 119.070 0.207 0.000 2.321 111 H HA -0.140 4.416 4.556 0.000 0.000 0.300 111 H C 2.318 177.692 175.328 0.076 0.000 1.087 111 H CA 0.454 56.575 56.048 0.122 0.000 1.319 111 H CB -0.051 29.774 29.762 0.105 0.000 1.379 111 H HN 0.398 nan 8.280 nan 0.000 0.501 112 A N 1.160 124.090 122.820 0.184 0.000 1.902 112 A HA -0.181 4.139 4.320 0.000 0.000 0.217 112 A C 2.075 179.703 177.584 0.073 0.000 1.181 112 A CA 1.716 53.809 52.037 0.093 0.000 0.623 112 A CB -0.194 18.833 19.000 0.046 0.000 0.818 112 A HN 0.434 nan 8.150 nan 0.000 0.443 113 N N -0.634 118.128 118.700 0.103 0.000 2.305 113 N HA -0.061 4.679 4.740 0.000 0.000 0.179 113 N C 1.820 177.405 175.510 0.127 0.000 1.019 113 N CA 1.327 54.439 53.050 0.104 0.000 0.869 113 N CB -0.411 38.119 38.487 0.071 0.000 1.000 113 N HN 0.488 nan 8.380 nan 0.000 0.431 114 C N 1.325 120.705 119.300 0.134 0.000 2.442 114 C HA 0.026 4.486 4.460 0.000 0.000 0.279 114 C C 2.806 177.600 174.990 -0.326 0.000 1.237 114 C CA 0.310 59.265 59.018 -0.106 0.000 1.722 114 C CB -1.050 26.647 27.740 -0.072 0.000 2.056 114 C HN 0.348 nan 8.230 nan 0.000 0.469 115 I N 1.282 121.786 120.570 -0.109 0.000 2.439 115 I HA -0.024 4.146 4.170 0.000 0.000 0.251 115 I C 2.681 178.789 176.117 -0.015 0.000 1.139 115 I CA 1.346 62.608 61.300 -0.063 0.000 1.438 115 I CB -0.891 37.115 38.000 0.010 0.000 1.085 115 I HN 0.448 nan 8.210 nan 0.000 0.427 116 G N 0.333 109.133 108.800 0.001 0.000 2.514 116 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 116 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 116 G C 1.903 176.823 174.900 0.033 0.000 1.198 116 G CA 1.176 46.289 45.100 0.023 0.000 0.780 116 G HN 0.507 nan 8.290 nan 0.000 0.565 117 C N 0.266 119.578 119.300 0.020 0.000 2.446 117 C HA 0.011 4.471 4.460 0.000 0.000 0.277 117 C C 2.621 177.705 174.990 0.156 0.000 1.275 117 C CA 1.466 60.529 59.018 0.076 0.000 1.727 117 C CB -1.434 26.367 27.740 0.102 0.000 2.010 117 C HN 0.633 nan 8.230 nan 0.000 0.486 118 H N -0.097 119.027 119.070 0.089 0.000 2.352 118 H HA -0.125 4.431 4.556 0.000 0.000 0.299 118 H C 2.399 177.754 175.328 0.045 0.000 1.097 118 H CA 1.789 57.878 56.048 0.067 0.000 1.311 118 H CB -0.278 29.526 29.762 0.071 0.000 1.377 118 H HN 0.479 nan 8.280 nan 0.000 0.504 119 T N 0.665 115.316 114.554 0.161 0.000 2.708 119 T HA -0.150 4.200 4.350 0.000 0.000 0.266 119 T C 1.417 176.160 174.700 0.071 0.000 1.037 119 T CA 1.524 63.679 62.100 0.093 0.000 1.146 119 T CB -0.284 68.622 68.868 0.063 0.000 0.865 119 T HN 0.372 nan 8.240 nan 0.000 0.435 120 D N 0.997 121.439 120.400 0.070 0.000 2.178 120 D HA -0.004 4.636 4.640 0.000 0.000 0.201 120 D C 2.034 178.365 176.300 0.051 0.000 0.980 120 D CA 0.710 54.742 54.000 0.053 0.000 0.842 120 D CB -0.246 40.584 40.800 0.050 0.000 0.948 120 D HN 0.329 nan 8.370 nan 0.000 0.472 121 L N 0.253 121.516 121.223 0.067 0.000 2.209 121 L HA 0.019 4.359 4.340 0.000 0.000 0.207 121 L C 2.442 179.333 176.870 0.035 0.000 1.094 121 L CA 0.594 55.465 54.840 0.051 0.000 0.790 121 L CB -0.199 41.899 42.059 0.064 0.000 0.932 121 L HN -0.048 nan 8.230 nan 0.000 0.447 122 A N 0.234 123.079 122.820 0.041 0.000 1.898 122 A HA -0.178 4.142 4.320 0.000 0.000 0.216 122 A C 2.302 179.899 177.584 0.021 0.000 1.181 122 A CA 1.330 53.382 52.037 0.026 0.000 0.620 122 A CB -0.250 18.768 19.000 0.031 0.000 0.819 122 A HN 0.247 nan 8.150 nan 0.000 0.442 123 K N -0.262 120.154 120.400 0.026 0.000 2.032 123 K HA -0.110 4.210 4.320 0.000 0.000 0.209 123 K C 2.020 178.630 176.600 0.017 0.000 1.048 123 K CA 1.332 57.632 56.287 0.021 0.000 0.927 123 K CB -0.339 32.175 32.500 0.022 0.000 0.712 123 K HN 0.429 nan 8.250 nan 0.000 0.441 124 A N 0.368 123.200 122.820 0.019 0.000 2.235 124 A HA 0.160 4.480 4.320 0.000 0.000 0.208 124 A C 1.280 178.870 177.584 0.011 0.000 1.172 124 A CA 0.925 52.971 52.037 0.015 0.000 0.786 124 A CB -0.294 18.717 19.000 0.018 0.000 0.804 124 A HN 0.465 nan 8.150 nan 0.000 0.479 125 G N -1.070 107.735 108.800 0.010 0.000 2.137 125 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 125 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 125 G C 0.008 174.908 174.900 0.001 0.000 1.002 125 G CA 0.511 45.614 45.100 0.004 0.000 0.702 125 G HN 0.467 nan 8.290 nan 0.000 0.515 126 K N -0.108 120.293 120.400 0.002 0.000 2.139 126 K HA 0.647 4.967 4.320 0.000 0.000 0.243 126 K C 0.550 177.141 176.600 -0.015 0.000 0.983 126 K CA -1.112 55.173 56.287 -0.004 0.000 0.890 126 K CB 0.719 33.221 32.500 0.003 0.000 1.090 126 K HN 0.173 nan 8.250 nan 0.000 0.445 127 K N 0.543 120.927 120.400 -0.026 0.000 2.473 127 K HA -0.017 4.303 4.320 0.000 0.000 0.277 127 K C -0.280 176.284 176.600 -0.060 0.000 1.052 127 K CA 0.883 57.142 56.287 -0.047 0.000 1.114 127 K CB -0.030 32.437 32.500 -0.054 0.000 0.869 127 K HN 0.546 nan 8.250 nan 0.000 0.481 128 T N 1.819 116.322 114.554 -0.086 0.000 2.816 128 T HA 0.649 4.999 4.350 0.000 0.000 0.299 128 T C -0.337 174.209 174.700 -0.257 0.000 1.230 128 T CA -0.311 61.714 62.100 -0.125 0.000 1.007 128 T CB 1.210 70.051 68.868 -0.045 0.000 1.289 128 T HN 0.632 nan 8.240 nan 0.000 0.508 129 G N 1.219 109.673 108.800 -0.576 0.000 2.568 129 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 129 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 129 G C -2.690 171.925 174.900 -0.475 0.000 1.347 129 G CA -1.409 43.199 45.100 -0.821 0.000 1.039 129 G HN 0.584 nan 8.290 nan 0.000 0.523 130 P HA 0.109 nan 4.420 nan 0.000 0.267 130 P C -0.357 177.035 177.300 0.153 0.000 1.200 130 P CA 0.007 63.123 63.100 0.026 0.000 0.772 130 P CB 0.604 32.351 31.700 0.078 0.000 0.855 131 Q N 1.512 121.366 119.800 0.089 0.000 2.199 131 Q HA 0.102 4.442 4.340 0.000 0.000 0.232 131 Q C 1.157 177.192 176.000 0.058 0.000 0.969 131 Q CA -0.507 55.349 55.803 0.087 0.000 0.925 131 Q CB 0.342 29.109 28.738 0.049 0.000 1.198 131 Q HN 0.499 nan 8.270 nan 0.000 0.494 132 D N 1.136 121.556 120.400 0.033 0.000 3.818 132 D HA -0.269 4.371 4.640 0.000 0.000 0.506 132 D C 0.960 177.249 176.300 -0.018 0.000 1.227 132 D CA 2.669 56.665 54.000 -0.006 0.000 1.422 132 D CB -0.155 40.646 40.800 0.003 0.000 0.651 132 D HN 0.817 nan 8.370 nan 0.000 0.626 133 G N -0.155 108.645 108.800 0.001 0.000 3.337 133 G HA2 0.080 4.040 3.960 0.000 0.000 0.246 133 G HA3 0.080 4.040 3.960 0.000 0.000 0.246 133 G C 0.417 175.325 174.900 0.013 0.000 1.131 133 G CA -0.204 44.896 45.100 -0.000 0.000 0.773 133 G HN 0.275 nan 8.290 nan 0.000 0.544 134 E N 0.454 120.670 120.200 0.027 0.000 2.354 134 E HA 0.117 4.467 4.350 0.000 0.000 0.260 134 E C 1.212 177.851 176.600 0.065 0.000 1.405 134 E CA -0.612 55.811 56.400 0.039 0.000 1.728 134 E CB -0.121 29.602 29.700 0.038 0.000 1.471 134 E HN 0.334 nan 8.360 nan 0.000 0.441 135 C N 0.254 119.594 119.300 0.066 0.000 2.353 135 C HA -0.249 4.211 4.460 0.000 0.000 0.272 135 C C 2.507 177.600 174.990 0.173 0.000 1.165 135 C CA 1.030 60.123 59.018 0.125 0.000 1.786 135 C CB -0.804 26.965 27.740 0.048 0.000 2.071 135 C HN 0.590 nan 8.230 nan 0.000 0.451 136 R N 0.905 121.466 120.500 0.101 0.000 2.189 136 R HA -0.098 4.242 4.340 0.000 0.000 0.223 136 R C 1.970 178.318 176.300 0.080 0.000 1.092 136 R CA 1.465 57.621 56.100 0.094 0.000 0.989 136 R CB -0.109 30.224 30.300 0.054 0.000 0.876 136 R HN 0.607 nan 8.270 nan 0.000 0.457 137 S N -0.886 114.854 115.700 0.067 0.000 2.461 137 S HA -0.067 4.403 4.470 0.000 0.000 0.228 137 S C 1.782 176.406 174.600 0.040 0.000 1.005 137 S CA 0.514 58.740 58.200 0.043 0.000 0.942 137 S CB 0.087 63.304 63.200 0.028 0.000 0.776 137 S HN 0.412 nan 8.310 nan 0.000 0.514 138 C N 0.641 119.971 119.300 0.049 0.000 2.611 138 C HA 0.131 4.591 4.460 0.000 0.000 0.283 138 C C 1.258 176.185 174.990 -0.106 0.000 1.340 138 C CA -0.083 58.917 59.018 -0.030 0.000 1.716 138 C CB -0.800 26.900 27.740 -0.066 0.000 2.134 138 C HN 0.566 nan 8.230 nan 0.000 0.526 139 H N 1.921 121.012 119.070 0.036 0.000 3.220 139 H HA 0.132 4.688 4.556 0.000 0.000 0.225 139 H C -0.346 174.992 175.328 0.016 0.000 1.869 139 H CA 0.299 56.360 56.048 0.022 0.000 1.428 139 H CB -0.701 29.077 29.762 0.028 0.000 1.792 139 H HN 0.380 nan 8.280 nan 0.000 0.595 140 N N 2.937 121.676 118.700 0.065 0.000 2.469 140 N HA 0.117 4.857 4.740 0.000 0.000 0.253 140 N C -1.780 173.752 175.510 0.036 0.000 0.970 140 N CA -2.247 50.832 53.050 0.048 0.000 0.940 140 N CB 1.709 40.213 38.487 0.027 0.000 1.128 140 N HN 0.128 nan 8.380 nan 0.000 0.503 141 P HA 0.020 nan 4.420 nan 0.000 0.229 141 P C -0.189 177.121 177.300 0.018 0.000 1.160 141 P CA 0.921 64.037 63.100 0.027 0.000 0.777 141 P CB 0.474 32.189 31.700 0.026 0.000 0.814 142 K N 0.509 120.919 120.400 0.017 0.000 2.877 142 K HA 0.258 4.578 4.320 0.000 0.000 0.176 142 K C -2.464 174.143 176.600 0.012 0.000 1.075 142 K CA -1.829 54.465 56.287 0.013 0.000 0.939 142 K CB 0.801 33.308 32.500 0.012 0.000 1.237 142 K HN 0.021 nan 8.250 nan 0.000 0.607 143 P HA 0.004 nan 4.420 nan 0.000 0.271 143 P C 0.554 177.859 177.300 0.009 0.000 1.218 143 P CA 0.006 63.112 63.100 0.010 0.000 0.780 143 P CB 1.805 33.511 31.700 0.011 0.000 0.901 144 S N 2.086 117.790 115.700 0.007 0.000 2.368 144 S HA -0.011 4.459 4.470 0.000 0.000 0.224 144 S C 1.010 175.615 174.600 0.009 0.000 1.029 144 S CA 0.619 58.822 58.200 0.006 0.000 0.988 144 S CB -0.721 62.479 63.200 0.001 0.000 0.838 144 S HN 0.720 nan 8.310 nan 0.000 0.462 145 A N 1.431 124.257 122.820 0.011 0.000 2.511 145 A HA 0.593 4.913 4.320 0.000 0.000 0.242 145 A C 0.369 177.967 177.584 0.024 0.000 1.069 145 A CA 0.274 52.322 52.037 0.018 0.000 0.763 145 A CB -0.192 18.821 19.000 0.021 0.000 1.001 145 A HN 0.777 nan 8.150 nan 0.000 0.498 146 A N 1.928 124.765 122.820 0.029 0.000 2.269 146 A HA 0.647 4.967 4.320 0.000 0.000 0.319 146 A C 0.520 178.137 177.584 0.055 0.000 1.110 146 A CA -0.255 51.804 52.037 0.036 0.000 0.847 146 A CB 0.711 19.731 19.000 0.033 0.000 1.161 146 A HN 1.038 nan 8.150 nan 0.000 0.497 147 S N 0.071 115.810 115.700 0.066 0.000 2.411 147 S HA 0.316 4.786 4.470 0.000 0.000 0.294 147 S C 1.187 175.866 174.600 0.130 0.000 1.115 147 S CA 0.036 58.300 58.200 0.105 0.000 1.071 147 S CB 0.144 63.402 63.200 0.097 0.000 0.967 147 S HN 1.032 nan 8.310 nan 0.000 0.488 148 S N 3.881 119.669 115.700 0.146 0.000 2.548 148 S HA 0.067 4.537 4.470 0.000 0.000 0.215 148 S C 0.376 175.081 174.600 0.175 0.000 0.976 148 S CA -0.682 57.594 58.200 0.127 0.000 0.908 148 S CB -0.314 62.937 63.200 0.085 0.000 0.781 148 S HN 0.792 nan 8.310 nan 0.000 0.519 149 W N 3.307 124.632 121.300 0.043 0.000 2.480 149 W HA 0.186 4.846 4.660 0.000 0.000 0.337 149 W C 0.041 176.587 176.519 0.046 0.000 1.201 149 W CA 0.741 58.113 57.345 0.045 0.000 1.309 149 W CB 0.312 29.764 29.460 -0.013 0.000 1.168 149 W HN 0.072 nan 8.180 nan 0.000 0.566 150 K N 4.473 124.561 120.400 -0.519 0.000 2.508 150 K HA 0.147 4.467 4.320 0.000 0.000 0.260 150 K C -0.559 175.398 176.600 -1.071 0.000 0.949 150 K CA -1.084 54.904 56.287 -0.499 0.000 0.834 150 K CB 2.275 34.656 32.500 -0.199 0.000 1.365 150 K HN 0.592 nan 8.250 nan 0.000 0.437 151 E N 2.259 122.038 120.200 -0.703 0.000 2.391 151 E HA 0.329 4.679 4.350 0.000 0.000 0.255 151 E C -0.793 175.737 176.600 -0.116 0.000 1.187 151 E CA -0.509 55.640 56.400 -0.419 0.000 0.941 151 E CB 0.963 30.652 29.700 -0.018 0.000 1.010 151 E HN 0.519 nan 8.360 nan 0.000 0.458 152 I N 0.769 121.361 120.570 0.037 0.000 2.607 152 I HA 0.602 4.772 4.170 0.000 0.000 0.290 152 I C -0.891 175.309 176.117 0.139 0.000 1.129 152 I CA -0.548 60.812 61.300 0.100 0.000 1.042 152 I CB 1.715 39.777 38.000 0.103 0.000 1.242 152 I HN 0.683 nan 8.210 nan 0.000 0.421 153 G N 5.344 114.249 108.800 0.176 0.000 2.574 153 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 153 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 153 G C -1.433 173.689 174.900 0.369 0.000 1.298 153 G CA -0.514 44.710 45.100 0.206 0.000 0.952 153 G HN 0.344 nan 8.290 nan 0.000 0.477 154 F N 2.452 122.443 119.950 0.067 0.000 2.462 154 F HA 0.190 4.717 4.527 0.000 0.000 0.360 154 F C 0.996 176.861 175.800 0.108 0.000 1.134 154 F CA -1.525 56.532 58.000 0.094 0.000 1.148 154 F CB 0.357 39.437 39.000 0.134 0.000 1.147 154 F HN 0.454 nan 8.300 nan 0.000 0.550 155 D N 2.414 122.948 120.400 0.224 0.000 2.371 155 D HA 0.040 4.680 4.640 0.000 0.000 0.242 155 D C 1.224 177.622 176.300 0.163 0.000 1.218 155 D CA -0.474 53.622 54.000 0.161 0.000 0.945 155 D CB 0.681 41.551 40.800 0.118 0.000 1.137 155 D HN 0.405 nan 8.370 nan 0.000 0.464 156 K N -0.258 120.221 120.400 0.132 0.000 2.077 156 K HA -0.276 4.044 4.320 0.000 0.000 0.213 156 K C 1.967 178.667 176.600 0.167 0.000 1.051 156 K CA 1.985 58.353 56.287 0.135 0.000 0.929 156 K CB -0.294 32.252 32.500 0.078 0.000 0.715 156 K HN 0.428 nan 8.250 nan 0.000 0.451 157 S N 0.357 116.128 115.700 0.118 0.000 2.368 157 S HA -0.130 4.341 4.470 0.000 0.000 0.224 157 S C 1.839 176.489 174.600 0.083 0.000 1.029 157 S CA 1.062 59.331 58.200 0.115 0.000 0.988 157 S CB -0.206 63.039 63.200 0.075 0.000 0.838 157 S HN 0.318 nan 8.310 nan 0.000 0.462 158 L N 1.642 122.862 121.223 -0.006 0.000 2.156 158 L HA 0.044 4.384 4.340 0.000 0.000 0.208 158 L C 2.266 178.947 176.870 -0.317 0.000 1.095 158 L CA 1.944 56.657 54.840 -0.212 0.000 0.770 158 L CB -1.102 40.750 42.059 -0.345 0.000 0.914 158 L HN 0.509 nan 8.230 nan 0.000 0.439 159 H N -1.662 117.294 119.070 -0.191 0.000 2.293 159 H HA -0.261 4.295 4.556 0.000 0.000 0.300 159 H C 2.105 177.496 175.328 0.105 0.000 1.082 159 H CA 2.392 58.452 56.048 0.021 0.000 1.308 159 H CB -0.282 29.633 29.762 0.255 0.000 1.375 159 H HN 0.487 nan 8.280 nan 0.000 0.495 160 Y N 1.589 121.962 120.300 0.121 0.000 2.207 160 Y HA -0.216 4.335 4.550 0.000 0.000 0.287 160 Y C 2.836 178.723 175.900 -0.022 0.000 1.156 160 Y CA 1.640 59.781 58.100 0.069 0.000 1.182 160 Y CB -0.137 38.365 38.460 0.071 0.000 0.979 160 Y HN 0.068 nan 8.280 nan 0.000 0.521 161 R N -1.160 119.260 120.500 -0.132 0.000 2.127 161 R HA -0.183 4.157 4.340 0.000 0.000 0.238 161 R C 1.765 177.842 176.300 -0.371 0.000 1.134 161 R CA 1.873 57.812 56.100 -0.270 0.000 0.975 161 R CB -0.322 29.847 30.300 -0.220 0.000 0.865 161 R HN 0.503 nan 8.270 nan 0.000 0.447 162 H N -1.186 117.687 119.070 -0.329 0.000 2.403 162 H HA -0.002 4.554 4.556 0.000 0.000 0.298 162 H C 1.952 177.118 175.328 -0.271 0.000 1.059 162 H CA 1.167 57.056 56.048 -0.266 0.000 1.363 162 H CB 0.040 29.672 29.762 -0.216 0.000 1.410 162 H HN -0.085 nan 8.280 nan 0.000 0.528 163 V N 0.427 120.217 119.914 -0.206 0.000 2.407 163 V HA -0.215 3.905 4.120 0.000 0.000 0.248 163 V C 2.137 178.081 176.094 -0.251 0.000 1.055 163 V CA 1.829 64.011 62.300 -0.197 0.000 1.049 163 V CB -0.664 31.095 31.823 -0.106 0.000 0.662 163 V HN 0.556 nan 8.190 nan 0.000 0.455 164 A N -1.158 121.410 122.820 -0.420 0.000 2.387 164 A HA 0.239 4.559 4.320 0.000 0.000 0.234 164 A C 1.239 178.672 177.584 -0.252 0.000 1.253 164 A CA 0.358 52.168 52.037 -0.379 0.000 0.894 164 A CB -0.008 18.613 19.000 -0.632 0.000 0.963 164 A HN 0.357 nan 8.150 nan 0.000 0.508 165 S N 0.587 116.150 115.700 -0.229 0.000 2.481 165 S HA 0.209 4.679 4.470 0.000 0.000 0.276 165 S C 0.929 175.454 174.600 -0.126 0.000 1.247 165 S CA -0.510 57.582 58.200 -0.181 0.000 1.053 165 S CB 0.335 63.413 63.200 -0.204 0.000 0.925 165 S HN 0.318 nan 8.310 nan 0.000 0.491 166 K N 3.823 124.161 120.400 -0.102 0.000 2.504 166 K HA 0.039 4.359 4.320 0.000 0.000 0.195 166 K C 1.746 178.307 176.600 -0.065 0.000 1.036 166 K CA 0.844 57.086 56.287 -0.075 0.000 0.984 166 K CB -0.440 32.023 32.500 -0.060 0.000 0.788 166 K HN 0.675 nan 8.250 nan 0.000 0.488 167 A N 0.821 123.598 122.820 -0.073 0.000 2.021 167 A HA 0.074 4.394 4.320 0.000 0.000 0.216 167 A C 1.149 178.704 177.584 -0.048 0.000 1.163 167 A CA 0.256 52.258 52.037 -0.057 0.000 0.676 167 A CB -0.024 18.938 19.000 -0.063 0.000 0.818 167 A HN 0.161 nan 8.150 nan 0.000 0.453 168 I N 2.000 122.534 120.570 -0.060 0.000 2.282 168 I HA 0.123 4.293 4.170 0.000 0.000 0.290 168 I C -0.355 175.722 176.117 -0.065 0.000 1.090 168 I CA -0.510 60.759 61.300 -0.051 0.000 1.231 168 I CB 0.680 38.654 38.000 -0.043 0.000 1.434 168 I HN 0.065 nan 8.210 nan 0.000 0.487 169 K N 6.373 126.739 120.400 -0.057 0.000 2.295 169 K HA 0.325 4.645 4.320 0.000 0.000 0.270 169 K C -2.280 174.272 176.600 -0.080 0.000 1.011 169 K CA -1.510 54.742 56.287 -0.058 0.000 0.953 169 K CB 0.357 32.832 32.500 -0.042 0.000 0.956 169 K HN 0.169 nan 8.250 nan 0.000 0.477 170 P HA 0.028 nan 4.420 nan 0.000 0.270 170 P C -0.778 176.457 177.300 -0.109 0.000 1.223 170 P CA -0.350 62.684 63.100 -0.109 0.000 0.785 170 P CB 0.586 32.244 31.700 -0.071 0.000 0.923 171 V N 0.750 120.561 119.914 -0.171 0.000 2.655 171 V HA 0.621 4.741 4.120 0.000 0.000 0.301 171 V C 0.577 176.647 176.094 -0.040 0.000 1.082 171 V CA 0.481 62.719 62.300 -0.104 0.000 0.899 171 V CB 0.837 32.600 31.823 -0.100 0.000 1.014 171 V HN 0.840 nan 8.190 nan 0.000 0.429 172 G N 3.885 112.747 108.800 0.104 0.000 2.168 172 G HA2 -0.185 3.775 3.960 0.000 0.000 0.263 172 G HA3 -0.185 3.775 3.960 0.000 0.000 0.263 172 G C -0.034 175.044 174.900 0.297 0.000 0.977 172 G CA 0.685 45.943 45.100 0.262 0.000 0.659 172 G HN 1.189 nan 8.290 nan 0.000 0.533 173 D N -1.229 119.263 120.400 0.154 0.000 2.837 173 D HA 0.378 5.018 4.640 0.000 0.000 0.220 173 D C -1.506 174.828 176.300 0.057 0.000 1.236 173 D CA -1.130 52.953 54.000 0.139 0.000 0.838 173 D CB 1.658 42.560 40.800 0.170 0.000 1.647 173 D HN -0.130 nan 8.370 nan 0.000 0.486 174 P HA -0.181 nan 4.420 nan 0.000 0.218 174 P C 0.805 178.114 177.300 0.014 0.000 1.154 174 P CA 1.570 64.689 63.100 0.032 0.000 0.872 174 P CB 0.449 32.171 31.700 0.036 0.000 0.790 175 Q N -1.800 118.009 119.800 0.015 0.000 2.577 175 Q HA 0.062 4.402 4.340 0.000 0.000 0.242 175 Q C 0.228 176.211 176.000 -0.029 0.000 0.818 175 Q CA -0.061 55.740 55.803 -0.003 0.000 0.962 175 Q CB 0.275 29.019 28.738 0.010 0.000 1.272 175 Q HN 0.056 nan 8.270 nan 0.000 0.593 176 K N 2.932 123.321 120.400 -0.019 0.000 2.530 176 K HA -0.068 4.252 4.320 0.000 0.000 0.280 176 K C 0.319 176.800 176.600 -0.199 0.000 1.004 176 K CA 0.812 57.059 56.287 -0.068 0.000 1.071 176 K CB 0.261 32.757 32.500 -0.007 0.000 0.876 176 K HN 0.367 nan 8.250 nan 0.000 0.487 177 N N 1.781 120.361 118.700 -0.200 0.000 2.204 177 N HA -0.007 4.733 4.740 0.000 0.000 0.219 177 N C 0.717 176.030 175.510 -0.329 0.000 1.151 177 N CA -0.134 52.763 53.050 -0.256 0.000 0.867 177 N CB -0.460 37.934 38.487 -0.155 0.000 1.043 177 N HN 0.448 nan 8.380 nan 0.000 0.516 178 C N -0.169 118.895 119.300 -0.394 0.000 2.391 178 C HA -0.042 4.418 4.460 0.000 0.000 0.276 178 C C 2.762 177.434 174.990 -0.530 0.000 1.217 178 C CA 1.105 59.942 59.018 -0.301 0.000 1.766 178 C CB -1.549 26.148 27.740 -0.071 0.000 2.046 178 C HN 0.620 nan 8.230 nan 0.000 0.475 179 G N 0.379 108.447 108.800 -1.220 0.000 2.479 179 G HA2 0.003 3.963 3.960 0.000 0.000 0.220 179 G HA3 0.003 3.963 3.960 0.000 0.000 0.220 179 G C 1.742 176.511 174.900 -0.218 0.000 1.115 179 G CA 0.929 45.587 45.100 -0.736 0.000 0.757 179 G HN 0.704 nan 8.290 nan 0.000 0.560 180 A N -0.900 121.788 122.820 -0.220 0.000 2.121 180 A HA 0.095 4.415 4.320 0.000 0.000 0.218 180 A C 2.134 179.662 177.584 -0.094 0.000 1.154 180 A CA 1.694 53.662 52.037 -0.114 0.000 0.679 180 A CB -0.313 18.622 19.000 -0.108 0.000 0.795 180 A HN 0.449 nan 8.150 nan 0.000 0.458 181 C N -2.633 116.578 119.300 -0.148 0.000 3.480 181 C HA 0.319 4.779 4.460 0.000 0.000 0.480 181 C C 0.501 175.280 174.990 -0.352 0.000 1.410 181 C CA -0.723 58.141 59.018 -0.257 0.000 2.172 181 C CB -0.527 26.973 27.740 -0.400 0.000 3.162 181 C HN 0.538 nan 8.230 nan 0.000 0.635 182 H N 2.288 121.319 119.070 -0.064 0.000 2.458 182 H HA 0.474 5.030 4.556 0.000 0.000 0.330 182 H C -0.409 174.997 175.328 0.130 0.000 1.111 182 H CA 0.525 56.547 56.048 -0.044 0.000 1.245 182 H CB 0.781 30.606 29.762 0.106 0.000 1.456 182 H HN 0.616 nan 8.280 nan 0.000 0.488 183 H N -0.255 119.002 119.070 0.310 0.000 2.980 183 H HA 0.586 5.142 4.556 0.000 0.000 0.367 183 H C -0.915 174.523 175.328 0.183 0.000 1.206 183 H CA -1.157 55.038 56.048 0.244 0.000 1.126 183 H CB 1.671 31.544 29.762 0.186 0.000 1.838 183 H HN 0.368 nan 8.280 nan 0.000 0.552 184 V N -1.161 118.945 119.914 0.319 0.000 3.074 184 V HA 0.396 4.516 4.120 0.000 0.000 0.314 184 V C -0.970 175.247 176.094 0.205 0.000 1.117 184 V CA -1.214 61.218 62.300 0.219 0.000 1.014 184 V CB 2.039 33.922 31.823 0.100 0.000 1.057 184 V HN 0.848 nan 8.190 nan 0.000 0.438 185 Y N 1.481 121.808 120.300 0.046 0.000 2.365 185 Y HA 0.512 5.063 4.550 0.000 0.000 0.340 185 Y C 0.023 175.925 175.900 0.002 0.000 1.016 185 Y CA 0.090 58.195 58.100 0.009 0.000 1.196 185 Y CB 1.191 39.648 38.460 -0.006 0.000 1.167 185 Y HN 0.977 nan 8.280 nan 0.000 0.509 186 D N 4.623 124.698 120.400 -0.541 0.000 2.493 186 D HA 0.130 4.770 4.640 0.000 0.000 0.235 186 D C -0.071 175.837 176.300 -0.654 0.000 1.117 186 D CA -0.451 53.288 54.000 -0.434 0.000 0.930 186 D CB 0.767 41.433 40.800 -0.224 0.000 1.010 186 D HN 0.637 nan 8.370 nan 0.000 0.514 187 E N 1.793 121.635 120.200 -0.598 0.000 2.511 187 E HA 0.055 4.405 4.350 0.000 0.000 0.196 187 E C 1.603 178.092 176.600 -0.185 0.000 1.066 187 E CA 0.375 56.539 56.400 -0.393 0.000 0.871 187 E CB 0.084 29.721 29.700 -0.105 0.000 0.863 187 E HN 0.393 nan 8.360 nan 0.000 0.520 188 A N 0.148 122.866 122.820 -0.171 0.000 2.123 188 A HA 0.138 4.459 4.320 0.000 0.000 0.214 188 A C 1.839 179.366 177.584 -0.095 0.000 1.152 188 A CA 0.595 52.570 52.037 -0.103 0.000 0.728 188 A CB 0.243 19.192 19.000 -0.084 0.000 0.814 188 A HN 0.139 nan 8.150 nan 0.000 0.464 189 S N -0.660 114.961 115.700 -0.133 0.000 2.960 189 S HA 0.134 4.604 4.470 0.000 0.000 0.256 189 S C 0.356 174.885 174.600 -0.118 0.000 1.017 189 S CA 0.144 58.284 58.200 -0.100 0.000 1.144 189 S CB 0.015 63.167 63.200 -0.080 0.000 1.109 189 S HN 0.701 nan 8.310 nan 0.000 0.638 190 K N 1.239 121.524 120.400 -0.193 0.000 2.914 190 K HA -0.253 4.067 4.320 0.000 0.000 0.253 190 K C -0.696 175.840 176.600 -0.108 0.000 0.986 190 K CA 1.282 57.459 56.287 -0.182 0.000 0.730 190 K CB -1.871 30.651 32.500 0.037 0.000 1.228 190 K HN 0.304 nan 8.250 nan 0.000 0.483 191 K N 0.615 120.888 120.400 -0.212 0.000 2.318 191 K HA 0.459 4.779 4.320 0.000 0.000 0.249 191 K C 0.077 176.639 176.600 -0.063 0.000 0.942 191 K CA -1.004 55.249 56.287 -0.057 0.000 0.808 191 K CB 1.519 33.995 32.500 -0.038 0.000 1.189 191 K HN 0.076 nan 8.250 nan 0.000 0.428 192 L N 2.406 123.661 121.223 0.052 0.000 2.453 192 L HA 0.206 4.546 4.340 0.000 0.000 0.272 192 L C -0.249 176.660 176.870 0.065 0.000 1.182 192 L CA -0.110 54.763 54.840 0.054 0.000 0.858 192 L CB 0.646 42.678 42.059 -0.045 0.000 1.120 192 L HN 0.272 nan 8.230 nan 0.000 0.474 193 V N 2.026 122.005 119.914 0.109 0.000 3.049 193 V HA 0.287 4.407 4.120 0.000 0.000 0.309 193 V C -1.193 175.049 176.094 0.246 0.000 1.148 193 V CA -0.701 61.681 62.300 0.137 0.000 0.990 193 V CB 2.511 34.363 31.823 0.048 0.000 1.039 193 V HN 0.735 nan 8.190 nan 0.000 0.430 194 W N 3.554 124.906 121.300 0.086 0.000 2.368 194 W HA 0.555 5.215 4.660 0.000 0.000 0.316 194 W C 0.644 177.203 176.519 0.066 0.000 1.375 194 W CA -0.807 56.596 57.345 0.097 0.000 1.261 194 W CB 0.675 30.183 29.460 0.081 0.000 1.298 194 W HN 0.668 nan 8.180 nan 0.000 0.539 195 G N 6.497 115.214 108.800 -0.138 0.000 2.663 195 G HA2 0.173 4.133 3.960 0.000 0.000 0.320 195 G HA3 0.173 4.133 3.960 0.000 0.000 0.320 195 G C -0.339 174.163 174.900 -0.664 0.000 0.937 195 G CA -0.825 44.072 45.100 -0.338 0.000 1.332 195 G HN 0.519 nan 8.290 nan 0.000 0.461 196 K N 2.535 122.234 120.400 -1.169 0.000 2.441 196 K HA -0.111 4.210 4.320 0.000 0.000 0.273 196 K C 0.428 176.809 176.600 -0.365 0.000 1.090 196 K CA 0.218 55.920 56.287 -0.975 0.000 1.158 196 K CB 0.186 32.164 32.500 -0.870 0.000 0.847 196 K HN 0.525 nan 8.250 nan 0.000 0.483 197 N N 1.701 120.310 118.700 -0.151 0.000 2.878 197 N HA -0.160 4.580 4.740 0.000 0.000 0.247 197 N C -0.294 175.161 175.510 -0.091 0.000 1.021 197 N CA 1.243 54.246 53.050 -0.079 0.000 0.873 197 N CB -0.758 37.678 38.487 -0.086 0.000 1.128 197 N HN 0.496 nan 8.380 nan 0.000 0.571 198 K N 0.411 120.752 120.400 -0.099 0.000 2.478 198 K HA 0.207 4.527 4.320 0.000 0.000 0.205 198 K C -0.498 176.063 176.600 -0.066 0.000 1.033 198 K CA -0.056 56.182 56.287 -0.082 0.000 1.091 198 K CB 0.533 32.985 32.500 -0.080 0.000 0.844 198 K HN 0.252 nan 8.250 nan 0.000 0.507 199 E N 0.949 121.090 120.200 -0.098 0.000 2.373 199 E HA 0.120 4.470 4.350 0.000 0.000 0.267 199 E C -0.422 176.030 176.600 -0.246 0.000 1.032 199 E CA 0.279 56.514 56.400 -0.275 0.000 0.889 199 E CB 0.665 30.030 29.700 -0.559 0.000 0.984 199 E HN 0.021 nan 8.360 nan 0.000 0.425 200 D N -0.049 120.245 120.400 -0.176 0.000 2.643 200 D HA 0.176 4.816 4.640 0.000 0.000 0.283 200 D C -0.849 175.491 176.300 0.066 0.000 1.242 200 D CA -0.610 53.356 54.000 -0.057 0.000 0.863 200 D CB 1.805 42.585 40.800 -0.033 0.000 1.382 200 D HN 0.293 nan 8.370 nan 0.000 0.444 201 S N -0.203 115.525 115.700 0.046 0.000 2.558 201 S HA -0.020 4.450 4.470 0.000 0.000 0.287 201 S C 1.643 176.277 174.600 0.057 0.000 1.321 201 S CA -0.247 57.987 58.200 0.057 0.000 1.048 201 S CB 0.119 63.341 63.200 0.036 0.000 0.844 201 S HN 0.520 nan 8.310 nan 0.000 0.512 202 C N 4.558 123.879 119.300 0.034 0.000 2.437 202 C HA 0.034 4.494 4.460 0.000 0.000 0.283 202 C C 2.380 177.427 174.990 0.096 0.000 1.424 202 C CA 0.058 59.127 59.018 0.085 0.000 1.782 202 C CB -1.531 26.227 27.740 0.030 0.000 1.833 202 C HN 0.859 nan 8.230 nan 0.000 0.532 203 R N 1.465 121.994 120.500 0.048 0.000 2.237 203 R HA 0.000 4.340 4.340 0.000 0.000 0.219 203 R C 2.333 178.645 176.300 0.019 0.000 1.080 203 R CA 1.142 57.269 56.100 0.044 0.000 0.995 203 R CB -0.297 30.029 30.300 0.043 0.000 0.875 203 R HN 0.578 nan 8.270 nan 0.000 0.462 204 A N -0.038 122.784 122.820 0.003 0.000 1.969 204 A HA -0.134 4.186 4.320 0.000 0.000 0.218 204 A C 1.839 179.380 177.584 -0.071 0.000 1.169 204 A CA 1.174 53.194 52.037 -0.029 0.000 0.635 204 A CB -0.066 18.918 19.000 -0.027 0.000 0.810 204 A HN 0.426 nan 8.150 nan 0.000 0.445 205 C N -1.879 117.342 119.300 -0.132 0.000 3.757 205 C HA 0.327 4.787 4.460 0.000 0.000 0.358 205 C C 0.121 174.838 174.990 -0.455 0.000 1.484 205 C CA -0.663 58.180 59.018 -0.291 0.000 1.862 205 C CB -0.564 26.954 27.740 -0.371 0.000 2.654 205 C HN 0.533 nan 8.230 nan 0.000 0.699 206 H N 0.452 119.524 119.070 0.004 0.000 2.587 206 H HA 0.511 5.067 4.556 0.000 0.000 0.325 206 H C 0.334 175.658 175.328 -0.008 0.000 1.012 206 H CA 0.335 56.381 56.048 -0.004 0.000 1.213 206 H CB 1.398 31.156 29.762 -0.008 0.000 1.431 206 H HN 0.365 nan 8.280 nan 0.000 0.492 207 G N 0.848 109.699 108.800 0.084 0.000 2.857 207 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 207 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 207 G C 0.815 175.737 174.900 0.038 0.000 1.357 207 G CA -0.351 44.776 45.100 0.045 0.000 1.033 207 G HN 0.575 nan 8.290 nan 0.000 0.571 208 E N -0.651 119.563 120.200 0.022 0.000 2.208 208 E HA 0.030 4.380 4.350 0.000 0.000 0.193 208 E C 0.151 176.753 176.600 0.004 0.000 0.988 208 E CA 0.800 57.207 56.400 0.012 0.000 0.828 208 E CB 0.049 29.755 29.700 0.009 0.000 0.763 208 E HN 0.265 nan 8.360 nan 0.000 0.478 209 K N 0.436 120.839 120.400 0.006 0.000 2.512 209 K HA 0.365 4.686 4.320 0.000 0.000 0.263 209 K C -2.713 173.893 176.600 0.009 0.000 0.966 209 K CA -2.027 54.261 56.287 0.001 0.000 0.851 209 K CB 2.150 34.646 32.500 -0.006 0.000 1.395 209 K HN -0.103 nan 8.250 nan 0.000 0.440 210 P HA 0.126 nan 4.420 nan 0.000 0.276 210 P C -0.924 176.376 177.300 -0.000 0.000 1.230 210 P CA -0.313 62.794 63.100 0.012 0.000 0.776 210 P CB 0.808 32.510 31.700 0.004 0.000 0.888 211 V N 3.338 123.251 119.914 -0.002 0.000 2.531 211 V HA 0.241 4.361 4.120 0.000 0.000 0.301 211 V C 0.586 176.659 176.094 -0.034 0.000 1.034 211 V CA -0.334 61.954 62.300 -0.020 0.000 0.865 211 V CB 1.293 33.102 31.823 -0.025 0.000 0.995 211 V HN 0.763 nan 8.190 nan 0.000 0.424 212 D N 2.766 123.142 120.400 -0.040 0.000 3.685 212 D HA -0.265 4.375 4.640 0.000 0.000 0.152 212 D C 0.802 177.066 176.300 -0.060 0.000 0.966 212 D CA 1.786 55.752 54.000 -0.057 0.000 1.085 212 D CB -0.118 40.633 40.800 -0.082 0.000 0.521 212 D HN 0.646 nan 8.370 nan 0.000 0.543 213 K N 1.031 121.375 120.400 -0.093 0.000 2.372 213 K HA 0.165 4.485 4.320 0.000 0.000 0.200 213 K C 0.040 176.604 176.600 -0.061 0.000 1.022 213 K CA 0.130 56.361 56.287 -0.092 0.000 1.125 213 K CB 0.457 32.866 32.500 -0.152 0.000 0.855 213 K HN 0.137 nan 8.250 nan 0.000 0.524 214 R N 1.527 122.009 120.500 -0.031 0.000 2.221 214 R HA 0.231 4.571 4.340 0.000 0.000 0.327 214 R C -2.572 173.807 176.300 0.131 0.000 1.033 214 R CA -1.965 54.180 56.100 0.075 0.000 0.887 214 R CB 0.333 30.642 30.300 0.014 0.000 1.057 214 R HN -0.107 nan 8.270 nan 0.000 0.455 215 P HA 0.033 nan 4.420 nan 0.000 0.274 215 P C -0.421 176.954 177.300 0.124 0.000 1.231 215 P CA -0.226 62.911 63.100 0.062 0.000 0.790 215 P CB 0.714 32.386 31.700 -0.046 0.000 0.951 216 A N 1.964 124.813 122.820 0.049 0.000 2.492 216 A HA -0.008 4.312 4.320 0.000 0.000 0.236 216 A C 1.418 178.999 177.584 -0.005 0.000 1.078 216 A CA -0.107 51.955 52.037 0.042 0.000 0.773 216 A CB -0.627 18.377 19.000 0.008 0.000 1.023 216 A HN 0.675 nan 8.150 nan 0.000 0.504 217 L N 0.741 121.976 121.223 0.019 0.000 1.971 217 L HA -0.213 4.127 4.340 0.000 0.000 0.215 217 L C 2.109 178.901 176.870 -0.130 0.000 1.072 217 L CA 2.856 57.681 54.840 -0.023 0.000 0.758 217 L CB -0.704 41.367 42.059 0.020 0.000 0.889 217 L HN 0.981 nan 8.230 nan 0.000 0.433 218 D N -1.159 119.159 120.400 -0.137 0.000 3.146 218 D HA -0.352 4.288 4.640 0.000 0.000 0.362 218 D C 1.832 177.928 176.300 -0.340 0.000 1.082 218 D CA 2.939 56.785 54.000 -0.257 0.000 1.135 218 D CB -0.625 40.109 40.800 -0.110 0.000 1.068 218 D HN 0.466 nan 8.370 nan 0.000 0.500 219 T N 0.400 114.863 114.554 -0.152 0.000 2.788 219 T HA -0.011 4.339 4.350 0.000 0.000 0.268 219 T C 1.902 176.527 174.700 -0.125 0.000 1.044 219 T CA 2.037 64.089 62.100 -0.080 0.000 1.139 219 T CB -0.521 68.324 68.868 -0.039 0.000 0.867 219 T HN 0.427 nan 8.240 nan 0.000 0.454 220 A N 1.429 124.120 122.820 -0.215 0.000 1.883 220 A HA 0.109 4.429 4.320 0.000 0.000 0.217 220 A C 2.602 180.056 177.584 -0.216 0.000 1.186 220 A CA 1.943 53.789 52.037 -0.318 0.000 0.624 220 A CB -1.074 17.547 19.000 -0.632 0.000 0.822 220 A HN 0.514 nan 8.150 nan 0.000 0.444 221 A N -1.133 121.564 122.820 -0.204 0.000 1.874 221 A HA -0.069 4.251 4.320 0.000 0.000 0.214 221 A C 1.906 179.469 177.584 -0.035 0.000 1.189 221 A CA 1.382 53.327 52.037 -0.154 0.000 0.615 221 A CB -0.999 17.909 19.000 -0.154 0.000 0.830 221 A HN 0.728 nan 8.150 nan 0.000 0.443 222 H N -0.628 118.414 119.070 -0.046 0.000 2.353 222 H HA -0.122 4.434 4.556 0.000 0.000 0.298 222 H C 2.345 177.630 175.328 -0.072 0.000 1.103 222 H CA 1.447 57.473 56.048 -0.037 0.000 1.293 222 H CB -0.059 29.696 29.762 -0.011 0.000 1.372 222 H HN 0.467 nan 8.280 nan 0.000 0.501 223 T N 0.510 115.090 114.554 0.043 0.000 2.588 223 T HA -0.200 4.151 4.350 0.000 0.000 0.261 223 T C 2.380 177.051 174.700 -0.050 0.000 1.069 223 T CA 1.247 63.336 62.100 -0.018 0.000 1.172 223 T CB -0.588 68.257 68.868 -0.039 0.000 0.863 223 T HN 0.471 nan 8.240 nan 0.000 0.408 224 A N 0.793 123.566 122.820 -0.077 0.000 1.845 224 A HA -0.135 4.185 4.320 0.000 0.000 0.215 224 A C 2.775 180.267 177.584 -0.152 0.000 1.195 224 A CA 1.907 53.885 52.037 -0.100 0.000 0.616 224 A CB -1.384 17.547 19.000 -0.115 0.000 0.832 224 A HN 0.702 nan 8.150 nan 0.000 0.443 225 C N -0.569 118.615 119.300 -0.193 0.000 2.436 225 C HA -0.030 4.430 4.460 0.000 0.000 0.277 225 C C 2.569 177.250 174.990 -0.516 0.000 1.241 225 C CA 0.867 59.673 59.018 -0.353 0.000 1.721 225 C CB -1.517 26.076 27.740 -0.245 0.000 2.043 225 C HN 0.599 nan 8.230 nan 0.000 0.472 226 I N 2.511 122.948 120.570 -0.222 0.000 2.202 226 I HA -0.176 3.994 4.170 0.000 0.000 0.242 226 I C 2.756 178.834 176.117 -0.064 0.000 1.091 226 I CA 1.915 63.154 61.300 -0.103 0.000 1.368 226 I CB -0.538 37.456 38.000 -0.010 0.000 1.058 226 I HN 0.427 nan 8.210 nan 0.000 0.410 227 S N 0.129 115.790 115.700 -0.066 0.000 2.370 227 S HA -0.302 4.168 4.470 0.000 0.000 0.226 227 S C 2.256 176.845 174.600 -0.018 0.000 1.033 227 S CA 1.358 59.540 58.200 -0.029 0.000 1.011 227 S CB -1.419 61.763 63.200 -0.030 0.000 0.852 227 S HN 0.615 nan 8.310 nan 0.000 0.457 228 C N 2.315 121.582 119.300 -0.054 0.000 2.425 228 C HA -0.077 4.383 4.460 0.000 0.000 0.277 228 C C 2.528 177.566 174.990 0.081 0.000 1.280 228 C CA 1.194 60.205 59.018 -0.013 0.000 1.744 228 C CB -1.807 25.910 27.740 -0.037 0.000 1.989 228 C HN 0.719 nan 8.230 nan 0.000 0.491 229 H N -0.183 118.897 119.070 0.016 0.000 2.352 229 H HA -0.146 4.410 4.556 0.000 0.000 0.299 229 H C 2.374 177.705 175.328 0.005 0.000 1.097 229 H CA 1.996 58.050 56.048 0.009 0.000 1.311 229 H CB -0.177 29.594 29.762 0.015 0.000 1.377 229 H HN 0.496 nan 8.280 nan 0.000 0.504 230 M N 0.155 119.835 119.600 0.134 0.000 2.200 230 M HA -0.134 4.346 4.480 0.000 0.000 0.265 230 M C 1.494 177.826 176.300 0.053 0.000 1.066 230 M CA 0.969 56.316 55.300 0.079 0.000 1.127 230 M CB 0.064 32.702 32.600 0.062 0.000 1.379 230 M HN 0.192 nan 8.290 nan 0.000 0.420 231 D N 0.427 120.855 120.400 0.046 0.000 2.097 231 D HA -0.114 4.526 4.640 0.000 0.000 0.195 231 D C 2.151 178.466 176.300 0.025 0.000 0.989 231 D CA 1.296 55.313 54.000 0.029 0.000 0.827 231 D CB -0.203 40.609 40.800 0.020 0.000 0.966 231 D HN 0.133 nan 8.370 nan 0.000 0.456 232 V N 1.326 121.260 119.914 0.034 0.000 2.453 232 V HA -0.162 3.958 4.120 0.000 0.000 0.247 232 V C 2.505 178.603 176.094 0.006 0.000 1.048 232 V CA 1.484 63.794 62.300 0.017 0.000 1.049 232 V CB -0.730 31.105 31.823 0.020 0.000 0.672 232 V HN 0.160 nan 8.190 nan 0.000 0.457 233 A N -0.100 122.730 122.820 0.015 0.000 1.986 233 A HA -0.299 4.021 4.320 0.000 0.000 0.220 233 A C 2.214 179.801 177.584 0.006 0.000 1.171 233 A CA 2.197 54.237 52.037 0.005 0.000 0.640 233 A CB -0.471 18.539 19.000 0.017 0.000 0.811 233 A HN 0.549 nan 8.150 nan 0.000 0.451 234 K N -0.764 119.643 120.400 0.011 0.000 2.365 234 K HA -0.050 4.271 4.320 0.000 0.000 0.199 234 K C 1.806 178.407 176.600 0.002 0.000 1.045 234 K CA 1.364 57.656 56.287 0.009 0.000 0.962 234 K CB -0.098 32.410 32.500 0.013 0.000 0.759 234 K HN 0.707 nan 8.250 nan 0.000 0.469 235 T N -2.116 112.436 114.554 -0.002 0.000 3.107 235 T HA 0.127 4.477 4.350 0.000 0.000 0.249 235 T C 0.435 175.128 174.700 -0.011 0.000 1.096 235 T CA -0.158 61.938 62.100 -0.007 0.000 1.012 235 T CB -0.133 68.729 68.868 -0.010 0.000 0.977 235 T HN 0.096 nan 8.240 nan 0.000 0.527 236 K N -0.012 120.381 120.400 -0.012 0.000 3.281 236 K HA -0.125 4.195 4.320 0.000 0.000 0.295 236 K C 0.319 176.904 176.600 -0.025 0.000 1.233 236 K CA 0.222 56.499 56.287 -0.016 0.000 0.866 236 K CB -2.105 30.388 32.500 -0.012 0.000 1.265 236 K HN 0.713 nan 8.250 nan 0.000 0.482 237 A N 1.282 124.083 122.820 -0.031 0.000 2.252 237 A HA 0.392 4.712 4.320 0.000 0.000 0.305 237 A C 0.099 177.649 177.584 -0.057 0.000 1.097 237 A CA -0.394 51.617 52.037 -0.043 0.000 0.849 237 A CB 0.612 19.585 19.000 -0.046 0.000 1.142 237 A HN 0.326 nan 8.150 nan 0.000 0.499 238 E N -0.111 120.045 120.200 -0.073 0.000 2.452 238 E HA 0.298 4.648 4.350 0.000 0.000 0.261 238 E C 0.092 176.616 176.600 -0.125 0.000 0.987 238 E CA 0.564 56.906 56.400 -0.096 0.000 0.926 238 E CB 0.393 30.029 29.700 -0.106 0.000 0.934 238 E HN 0.634 nan 8.360 nan 0.000 0.452 239 T N 1.882 116.347 114.554 -0.149 0.000 2.716 239 T HA 0.681 5.031 4.350 0.000 0.000 0.286 239 T C -0.103 174.374 174.700 -0.370 0.000 1.052 239 T CA -0.096 61.883 62.100 -0.203 0.000 1.024 239 T CB 1.184 69.984 68.868 -0.113 0.000 1.349 239 T HN 0.582 nan 8.240 nan 0.000 0.525 240 G N 0.969 109.316 108.800 -0.755 0.000 2.535 240 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 240 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 240 G C -2.723 171.730 174.900 -0.745 0.000 1.237 240 G CA -1.304 43.092 45.100 -1.173 0.000 0.986 240 G HN 0.604 nan 8.290 nan 0.000 0.494 241 P HA 0.374 nan 4.420 nan 0.000 0.277 241 P C 0.212 177.590 177.300 0.130 0.000 1.240 241 P CA -0.461 62.612 63.100 -0.044 0.000 0.798 241 P CB 1.973 33.694 31.700 0.035 0.000 0.979 242 V N -0.316 119.660 119.914 0.104 0.000 3.219 242 V HA 0.089 4.209 4.120 0.000 0.000 0.240 242 V C 0.657 176.815 176.094 0.106 0.000 1.222 242 V CA 0.421 62.794 62.300 0.121 0.000 1.181 242 V CB -0.546 31.343 31.823 0.110 0.000 0.941 242 V HN 0.503 nan 8.190 nan 0.000 0.471 243 N N 0.403 119.167 118.700 0.107 0.000 2.441 243 N HA -0.018 4.722 4.740 0.000 0.000 0.251 243 N C 1.187 176.767 175.510 0.116 0.000 1.242 243 N CA 0.535 53.662 53.050 0.128 0.000 0.898 243 N CB 0.943 39.498 38.487 0.113 0.000 1.100 243 N HN 0.312 nan 8.380 nan 0.000 0.443 244 C N 0.951 120.341 119.300 0.150 0.000 2.413 244 C HA -0.159 4.301 4.460 0.000 0.000 0.277 244 C C 2.671 177.766 174.990 0.174 0.000 1.228 244 C CA 0.995 60.124 59.018 0.186 0.000 1.731 244 C CB -1.473 26.419 27.740 0.252 0.000 2.042 244 C HN 0.856 nan 8.230 nan 0.000 0.468 245 A N 1.243 124.156 122.820 0.154 0.000 1.940 245 A HA 0.056 4.376 4.320 0.000 0.000 0.219 245 A C 2.449 180.080 177.584 0.078 0.000 1.176 245 A CA 2.135 54.241 52.037 0.116 0.000 0.631 245 A CB -1.420 17.634 19.000 0.090 0.000 0.814 245 A HN 0.604 nan 8.150 nan 0.000 0.446 246 G N -1.260 107.591 108.800 0.086 0.000 2.545 246 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 246 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 246 G C 1.495 176.489 174.900 0.157 0.000 1.126 246 G CA 1.529 46.694 45.100 0.107 0.000 0.754 246 G HN 0.543 nan 8.290 nan 0.000 0.583 247 C N -1.958 117.364 119.300 0.038 0.000 2.689 247 C HA 0.338 4.798 4.460 0.000 0.000 0.336 247 C C 1.978 176.863 174.990 -0.174 0.000 1.304 247 C CA 0.082 59.074 59.018 -0.043 0.000 1.860 247 C CB -0.301 27.260 27.740 -0.298 0.000 2.405 247 C HN 0.527 nan 8.230 nan 0.000 0.557 248 H N 0.123 119.176 119.070 -0.028 0.000 2.705 248 H HA 0.384 4.940 4.556 0.000 0.000 0.269 248 H C 0.953 176.153 175.328 -0.212 0.000 0.998 248 H CA 0.544 56.423 56.048 -0.281 0.000 1.193 248 H CB -0.057 29.415 29.762 -0.484 0.000 1.485 248 H HN 0.365 nan 8.280 nan 0.000 0.521 249 A N 2.294 125.117 122.820 0.004 0.000 2.363 249 A HA 0.300 4.620 4.320 0.000 0.000 0.270 249 A C -1.361 176.173 177.584 -0.084 0.000 1.121 249 A CA -1.174 50.854 52.037 -0.015 0.000 0.800 249 A CB 0.774 19.779 19.000 0.008 0.000 1.052 249 A HN -0.027 nan 8.150 nan 0.000 0.493 250 P HA -0.147 nan 4.420 nan 0.000 0.215 250 P C 0.850 178.067 177.300 -0.139 0.000 1.157 250 P CA 1.418 64.458 63.100 -0.100 0.000 0.868 250 P CB 0.165 31.831 31.700 -0.055 0.000 0.788 251 E N 0.003 120.141 120.200 -0.103 0.000 2.114 251 E HA -0.216 4.134 4.350 0.000 0.000 0.199 251 E C 2.088 178.582 176.600 -0.176 0.000 1.008 251 E CA 2.028 58.363 56.400 -0.108 0.000 0.810 251 E CB -1.318 28.345 29.700 -0.062 0.000 0.739 251 E HN 0.237 nan 8.360 nan 0.000 0.456 252 A N 0.427 123.119 122.820 -0.213 0.000 1.903 252 A HA -0.124 4.196 4.320 0.000 0.000 0.213 252 A C 2.051 179.100 177.584 -0.892 0.000 1.185 252 A CA 0.953 52.796 52.037 -0.324 0.000 0.628 252 A CB -0.302 18.619 19.000 -0.132 0.000 0.830 252 A HN 0.164 nan 8.150 nan 0.000 0.446 253 Q N -0.529 118.768 119.800 -0.839 0.000 2.181 253 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 253 Q C 2.147 177.694 176.000 -0.755 0.000 0.980 253 Q CA 1.395 56.558 55.803 -1.067 0.000 0.862 253 Q CB -0.301 28.216 28.738 -0.367 0.000 0.905 253 Q HN 0.686 nan 8.270 nan 0.000 0.429 254 A N 0.488 123.036 122.820 -0.453 0.000 2.132 254 A HA -0.051 4.269 4.320 0.000 0.000 0.213 254 A C 1.852 179.306 177.584 -0.217 0.000 1.154 254 A CA 0.522 52.410 52.037 -0.247 0.000 0.753 254 A CB 0.030 18.939 19.000 -0.153 0.000 0.826 254 A HN 0.066 nan 8.150 nan 0.000 0.469 255 K N -1.005 119.211 120.400 -0.306 0.000 2.361 255 K HA 0.100 4.420 4.320 0.000 0.000 0.196 255 K C -0.644 175.939 176.600 -0.029 0.000 1.039 255 K CA -0.290 55.906 56.287 -0.153 0.000 1.001 255 K CB -0.049 32.376 32.500 -0.126 0.000 0.795 255 K HN 0.328 nan 8.250 nan 0.000 0.495 256 F N 2.736 122.668 119.950 -0.029 0.000 2.629 256 F HA -0.001 4.526 4.527 0.000 0.000 0.377 256 F C 0.887 176.666 175.800 -0.034 0.000 1.101 256 F CA -0.081 57.896 58.000 -0.038 0.000 1.301 256 F CB -0.041 38.937 39.000 -0.037 0.000 1.062 256 F HN -0.226 nan 8.300 nan 0.000 0.583 257 K N 1.974 122.468 120.400 0.158 0.000 2.451 257 K HA 0.322 4.643 4.320 0.000 0.000 0.280 257 K C -0.822 175.819 176.600 0.067 0.000 1.020 257 K CA -0.116 56.213 56.287 0.070 0.000 1.008 257 K CB 0.479 32.991 32.500 0.020 0.000 0.917 257 K HN 0.414 nan 8.250 nan 0.000 0.478 258 V N 4.001 123.949 119.914 0.057 0.000 2.769 258 V HA 0.379 4.499 4.120 0.000 0.000 0.312 258 V C -0.493 175.626 176.094 0.042 0.000 1.058 258 V CA -0.963 61.369 62.300 0.054 0.000 0.952 258 V CB 2.023 33.878 31.823 0.053 0.000 1.019 258 V HN 0.429 nan 8.190 nan 0.000 0.445 259 V N 4.303 124.246 119.914 0.048 0.000 2.444 259 V HA 0.407 4.527 4.120 0.000 0.000 0.294 259 V C 0.885 176.987 176.094 0.014 0.000 1.022 259 V CA -0.495 61.830 62.300 0.042 0.000 0.850 259 V CB 1.367 33.244 31.823 0.089 0.000 0.992 259 V HN 0.792 nan 8.190 nan 0.000 0.426 260 R N 2.055 122.554 120.500 -0.002 0.000 2.066 260 R HA -0.003 4.337 4.340 0.000 0.000 0.232 260 R C 0.528 176.804 176.300 -0.041 0.000 1.131 260 R CA 0.981 57.072 56.100 -0.015 0.000 0.955 260 R CB 0.226 30.518 30.300 -0.013 0.000 0.851 260 R HN 0.811 nan 8.270 nan 0.000 0.432 261 E N 1.651 121.813 120.200 -0.063 0.000 2.014 261 E HA 0.202 4.552 4.350 0.000 0.000 0.275 261 E C -1.002 175.476 176.600 -0.203 0.000 0.997 261 E CA -0.221 56.118 56.400 -0.101 0.000 0.804 261 E CB 1.594 31.246 29.700 -0.080 0.000 1.090 261 E HN -0.138 nan 8.360 nan 0.000 0.401 262 V N 5.048 124.833 119.914 -0.216 0.000 2.409 262 V HA 0.261 4.381 4.120 0.000 0.000 0.291 262 V C -1.887 174.043 176.094 -0.273 0.000 1.020 262 V CA -1.760 60.317 62.300 -0.372 0.000 0.848 262 V CB 1.559 33.251 31.823 -0.219 0.000 0.990 262 V HN 0.639 nan 8.190 nan 0.000 0.430 263 P HA 0.036 nan 4.420 nan 0.000 0.269 263 P C -0.018 177.251 177.300 -0.053 0.000 1.211 263 P CA -0.324 62.690 63.100 -0.143 0.000 0.781 263 P CB 0.552 32.199 31.700 -0.089 0.000 0.877 264 R N 1.252 121.748 120.500 -0.007 0.000 2.585 264 R HA 0.024 4.364 4.340 0.000 0.000 0.275 264 R C -0.305 176.034 176.300 0.066 0.000 1.018 264 R CA -0.289 55.829 56.100 0.029 0.000 1.072 264 R CB -0.179 30.142 30.300 0.034 0.000 0.953 264 R HN 0.373 nan 8.270 nan 0.000 0.419 265 L N 4.844 126.115 121.223 0.080 0.000 2.261 265 L HA 0.243 4.583 4.340 0.000 0.000 0.289 265 L C -0.933 175.990 176.870 0.089 0.000 1.059 265 L CA 0.104 55.010 54.840 0.110 0.000 0.816 265 L CB 1.190 43.307 42.059 0.097 0.000 1.191 265 L HN 0.500 nan 8.230 nan 0.000 0.431 266 D N 4.688 125.147 120.400 0.099 0.000 2.392 266 D HA 0.301 4.941 4.640 0.000 0.000 0.228 266 D C -0.087 176.257 176.300 0.074 0.000 1.074 266 D CA -0.065 53.981 54.000 0.077 0.000 0.838 266 D CB 0.909 41.753 40.800 0.074 0.000 1.067 266 D HN 0.616 nan 8.370 nan 0.000 0.511 267 R N 2.260 122.785 120.500 0.042 0.000 2.659 267 R HA 0.261 4.601 4.340 0.000 0.000 0.418 267 R C 0.707 177.000 176.300 -0.011 0.000 1.076 267 R CA 0.185 56.298 56.100 0.022 0.000 1.093 267 R CB 0.119 30.413 30.300 -0.008 0.000 1.400 267 R HN 0.624 nan 8.270 nan 0.000 0.583 268 G N 1.704 110.500 108.800 -0.006 0.000 2.143 268 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 268 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 268 G C -0.216 174.651 174.900 -0.057 0.000 0.981 268 G CA 0.286 45.370 45.100 -0.027 0.000 0.665 268 G HN 0.433 nan 8.290 nan 0.000 0.528 269 Q N 1.069 120.826 119.800 -0.072 0.000 2.386 269 Q HA 0.457 4.797 4.340 0.000 0.000 0.282 269 Q C -1.496 174.406 176.000 -0.163 0.000 1.050 269 Q CA -0.459 55.249 55.803 -0.159 0.000 0.918 269 Q CB 0.297 28.926 28.738 -0.182 0.000 1.266 269 Q HN 0.429 nan 8.270 nan 0.000 0.423 270 P HA 0.030 nan 4.420 nan 0.000 0.272 270 P C -0.558 176.678 177.300 -0.106 0.000 1.230 270 P CA -0.253 62.765 63.100 -0.136 0.000 0.788 270 P CB 0.897 32.529 31.700 -0.113 0.000 0.949 271 D N 0.199 120.584 120.400 -0.024 0.000 2.149 271 D HA 0.048 4.688 4.640 0.000 0.000 0.206 271 D C 0.718 177.034 176.300 0.027 0.000 0.967 271 D CA 1.082 55.093 54.000 0.017 0.000 0.848 271 D CB -0.136 40.670 40.800 0.010 0.000 0.998 271 D HN 0.474 nan 8.370 nan 0.000 0.474 272 A N 0.263 123.096 122.820 0.021 0.000 2.303 272 A HA 0.702 5.022 4.320 0.000 0.000 0.320 272 A C -0.559 177.068 177.584 0.071 0.000 1.192 272 A CA -0.446 51.614 52.037 0.039 0.000 0.821 272 A CB 1.351 20.369 19.000 0.030 0.000 1.188 272 A HN 0.112 nan 8.150 nan 0.000 0.492 273 A N 1.859 124.768 122.820 0.149 0.000 2.337 273 A HA 0.691 5.011 4.320 0.000 0.000 0.329 273 A C -0.974 176.690 177.584 0.134 0.000 1.146 273 A CA -0.484 51.655 52.037 0.170 0.000 0.800 273 A CB 0.928 20.123 19.000 0.325 0.000 1.220 273 A HN 1.328 nan 8.150 nan 0.000 0.472 274 L N 3.707 124.970 121.223 0.068 0.000 2.276 274 L HA 0.552 4.892 4.340 0.000 0.000 0.286 274 L C -0.824 176.051 176.870 0.007 0.000 1.024 274 L CA -0.258 54.600 54.840 0.030 0.000 0.826 274 L CB 0.398 42.458 42.059 0.001 0.000 1.211 274 L HN 0.551 nan 8.230 nan 0.000 0.422 275 I N 6.343 126.907 120.570 -0.009 0.000 2.321 275 I HA 0.358 4.528 4.170 0.000 0.000 0.291 275 I C -0.494 175.600 176.117 -0.039 0.000 0.998 275 I CA -0.491 60.783 61.300 -0.044 0.000 1.227 275 I CB 1.024 38.961 38.000 -0.105 0.000 1.368 275 I HN 0.452 nan 8.210 nan 0.000 0.466 276 L N 7.506 128.711 121.223 -0.031 0.000 2.341 276 L HA 0.491 4.831 4.340 0.000 0.000 0.267 276 L C -2.100 174.767 176.870 -0.005 0.000 1.009 276 L CA -1.796 53.031 54.840 -0.022 0.000 0.819 276 L CB 2.424 44.460 42.059 -0.039 0.000 1.323 276 L HN 0.385 nan 8.230 nan 0.000 0.425 277 P HA 0.037 nan 4.420 nan 0.000 0.235 277 P C -0.289 177.019 177.300 0.014 0.000 1.765 277 P CA -0.058 63.057 63.100 0.025 0.000 1.034 277 P CB -0.180 31.541 31.700 0.035 0.000 1.984 278 V N 5.625 125.544 119.914 0.009 0.000 2.485 278 V HA -0.000 4.120 4.120 0.000 0.000 0.287 278 V C -0.583 175.518 176.094 0.012 0.000 1.022 278 V CA -0.500 61.802 62.300 0.003 0.000 1.067 278 V CB 0.675 32.497 31.823 -0.002 0.000 0.967 278 V HN 0.341 nan 8.190 nan 0.000 0.479 279 P HA 0.158 nan 4.420 nan 0.000 0.226 279 P C 0.837 178.147 177.300 0.016 0.000 1.161 279 P CA 1.398 64.508 63.100 0.017 0.000 0.804 279 P CB 0.497 32.205 31.700 0.014 0.000 0.829 280 G N 0.596 109.400 108.800 0.007 0.000 2.542 280 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 280 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 280 G C -0.668 174.235 174.900 0.005 0.000 1.286 280 G CA -0.601 44.500 45.100 0.002 0.000 0.904 280 G HN 0.235 nan 8.290 nan 0.000 0.577 281 K N 3.004 123.408 120.400 0.006 0.000 2.378 281 K HA 0.196 4.516 4.320 0.000 0.000 0.288 281 K C 0.683 177.292 176.600 0.015 0.000 1.057 281 K CA 0.770 57.062 56.287 0.008 0.000 0.971 281 K CB -0.117 32.387 32.500 0.007 0.000 0.975 281 K HN 0.877 nan 8.250 nan 0.000 0.475 282 D N 1.771 122.178 120.400 0.012 0.000 2.971 282 D HA -0.224 4.416 4.640 0.000 0.000 0.212 282 D C -0.531 175.780 176.300 0.017 0.000 1.243 282 D CA 0.241 54.248 54.000 0.013 0.000 0.781 282 D CB -0.951 39.856 40.800 0.012 0.000 0.894 282 D HN 0.416 nan 8.370 nan 0.000 0.392 283 A N 2.571 125.401 122.820 0.017 0.000 2.409 283 A HA 0.502 4.822 4.320 0.000 0.000 0.262 283 A C -1.187 176.408 177.584 0.018 0.000 1.113 283 A CA -0.976 51.074 52.037 0.021 0.000 0.790 283 A CB 0.441 19.453 19.000 0.021 0.000 1.046 283 A HN 0.437 nan 8.150 nan 0.000 0.496 284 P HA 0.116 nan 4.420 nan 0.000 0.272 284 P C 0.503 177.811 177.300 0.014 0.000 1.240 284 P CA -0.413 62.696 63.100 0.015 0.000 0.791 284 P CB 0.562 32.270 31.700 0.014 0.000 0.978 285 R N 0.613 121.119 120.500 0.011 0.000 2.120 285 R HA -0.131 4.209 4.340 0.000 0.000 0.234 285 R C 1.921 178.228 176.300 0.010 0.000 1.123 285 R CA 1.178 57.284 56.100 0.010 0.000 0.975 285 R CB -0.906 29.398 30.300 0.008 0.000 0.866 285 R HN 0.454 nan 8.270 nan 0.000 0.446 286 E N 0.597 120.803 120.200 0.010 0.000 2.284 286 E HA -0.163 4.187 4.350 0.000 0.000 0.200 286 E C 0.371 176.980 176.600 0.016 0.000 1.008 286 E CA 0.941 57.347 56.400 0.010 0.000 0.829 286 E CB 0.177 29.883 29.700 0.009 0.000 0.744 286 E HN 0.335 nan 8.360 nan 0.000 0.491 287 M N 1.278 120.890 119.600 0.020 0.000 2.963 287 M HA 0.233 4.713 4.480 0.000 0.000 0.350 287 M C -0.626 175.690 176.300 0.026 0.000 1.253 287 M CA 0.021 55.338 55.300 0.028 0.000 0.856 287 M CB 0.772 33.395 32.600 0.038 0.000 1.356 287 M HN -0.168 nan 8.290 nan 0.000 0.510 288 K N -0.205 120.207 120.400 0.020 0.000 2.288 288 K HA 0.697 5.017 4.320 0.000 0.000 0.234 288 K C 0.593 177.204 176.600 0.018 0.000 1.037 288 K CA -0.692 55.605 56.287 0.017 0.000 0.914 288 K CB 1.310 33.818 32.500 0.013 0.000 1.197 288 K HN 0.281 nan 8.250 nan 0.000 0.471 289 G N -0.112 108.698 108.800 0.017 0.000 2.554 289 G HA2 0.151 4.111 3.960 0.000 0.000 0.238 289 G HA3 0.151 4.111 3.960 0.000 0.000 0.238 289 G C 0.621 175.527 174.900 0.010 0.000 1.259 289 G CA 0.050 45.161 45.100 0.020 0.000 0.843 289 G HN 0.638 nan 8.290 nan 0.000 0.582 290 T N -2.445 112.110 114.554 0.002 0.000 2.992 290 T HA 0.306 4.656 4.350 0.000 0.000 0.255 290 T C 0.752 175.431 174.700 -0.034 0.000 0.938 290 T CA -0.255 61.835 62.100 -0.016 0.000 0.895 290 T CB 0.264 69.115 68.868 -0.028 0.000 1.221 290 T HN 0.281 nan 8.240 nan 0.000 0.512 291 M N 1.658 121.234 119.600 -0.041 0.000 2.644 291 M HA 0.535 5.015 4.480 0.000 0.000 0.316 291 M C -0.164 176.162 176.300 0.042 0.000 1.200 291 M CA -0.798 54.452 55.300 -0.083 0.000 0.944 291 M CB 1.790 34.204 32.600 -0.309 0.000 1.691 291 M HN 0.032 nan 8.290 nan 0.000 0.471 292 K N 2.002 122.448 120.400 0.077 0.000 2.518 292 K HA 0.100 4.420 4.320 0.000 0.000 0.276 292 K C -2.167 174.567 176.600 0.224 0.000 0.974 292 K CA -0.886 55.484 56.287 0.138 0.000 0.986 292 K CB -0.330 32.250 32.500 0.132 0.000 0.901 292 K HN 0.346 nan 8.250 nan 0.000 0.497 293 P HA 0.036 nan 4.420 nan 0.000 0.273 293 P C -0.674 176.638 177.300 0.021 0.000 1.250 293 P CA -0.259 62.878 63.100 0.062 0.000 0.793 293 P CB 0.559 32.260 31.700 0.002 0.000 1.011 294 V N 0.202 120.090 119.914 -0.043 0.000 2.483 294 V HA 0.551 4.671 4.120 0.000 0.000 0.297 294 V C 0.398 176.483 176.094 -0.014 0.000 1.027 294 V CA -0.849 61.395 62.300 -0.094 0.000 0.855 294 V CB 1.127 32.812 31.823 -0.229 0.000 0.995 294 V HN 0.753 nan 8.190 nan 0.000 0.424 295 A N 4.471 127.306 122.820 0.025 0.000 2.293 295 A HA 0.904 5.224 4.320 0.000 0.000 0.302 295 A C -1.125 176.561 177.584 0.170 0.000 1.119 295 A CA -0.308 51.777 52.037 0.080 0.000 0.823 295 A CB 0.919 19.954 19.000 0.058 0.000 1.097 295 A HN 0.880 nan 8.150 nan 0.000 0.491 296 F N 1.323 121.266 119.950 -0.011 0.000 2.585 296 F HA 0.331 4.858 4.527 0.000 0.000 0.319 296 F C -0.873 174.953 175.800 0.043 0.000 1.165 296 F CA -1.139 56.849 58.000 -0.020 0.000 0.949 296 F CB 1.832 40.793 39.000 -0.065 0.000 1.218 296 F HN 0.541 nan 8.300 nan 0.000 0.453 297 D N 5.063 125.225 120.400 -0.396 0.000 2.470 297 D HA 0.035 4.675 4.640 0.000 0.000 0.226 297 D C 1.218 177.154 176.300 -0.607 0.000 1.196 297 D CA 0.520 54.336 54.000 -0.306 0.000 0.979 297 D CB 0.026 40.763 40.800 -0.107 0.000 1.059 297 D HN 0.728 nan 8.370 nan 0.000 0.515 298 H N 3.842 122.535 119.070 -0.628 0.000 2.293 298 H HA -0.138 4.418 4.556 0.000 0.000 0.300 298 H C 1.729 176.943 175.328 -0.189 0.000 1.082 298 H CA 1.815 57.565 56.048 -0.497 0.000 1.308 298 H CB 0.473 30.188 29.762 -0.078 0.000 1.375 298 H HN 0.363 nan 8.280 nan 0.000 0.495 299 K N 0.473 120.921 120.400 0.080 0.000 2.034 299 K HA -0.180 4.140 4.320 0.000 0.000 0.214 299 K C 2.369 178.956 176.600 -0.022 0.000 1.051 299 K CA 1.850 58.173 56.287 0.059 0.000 0.931 299 K CB -0.363 32.160 32.500 0.039 0.000 0.715 299 K HN 0.259 nan 8.250 nan 0.000 0.446 300 A N 0.331 123.113 122.820 -0.064 0.000 1.908 300 A HA -0.206 4.114 4.320 0.000 0.000 0.218 300 A C 1.855 179.355 177.584 -0.141 0.000 1.181 300 A CA 2.016 53.996 52.037 -0.096 0.000 0.627 300 A CB -1.002 17.935 19.000 -0.106 0.000 0.818 300 A HN 0.563 nan 8.150 nan 0.000 0.445 301 H N -0.412 118.515 119.070 -0.238 0.000 2.353 301 H HA -0.052 4.504 4.556 0.000 0.000 0.300 301 H C 2.061 177.320 175.328 -0.115 0.000 1.090 301 H CA 1.626 57.572 56.048 -0.169 0.000 1.327 301 H CB -0.158 29.491 29.762 -0.187 0.000 1.383 301 H HN 0.650 nan 8.280 nan 0.000 0.508 302 E N 0.101 120.278 120.200 -0.039 0.000 2.086 302 E HA -0.244 4.106 4.350 0.000 0.000 0.200 302 E C 2.304 178.903 176.600 -0.002 0.000 1.012 302 E CA 1.098 57.495 56.400 -0.006 0.000 0.812 302 E CB -0.168 29.556 29.700 0.040 0.000 0.743 302 E HN 0.536 nan 8.360 nan 0.000 0.453 303 A N 0.604 123.410 122.820 -0.023 0.000 2.121 303 A HA -0.119 4.201 4.320 0.000 0.000 0.218 303 A C 1.688 179.249 177.584 -0.040 0.000 1.154 303 A CA 1.023 53.042 52.037 -0.030 0.000 0.679 303 A CB 0.075 19.051 19.000 -0.039 0.000 0.795 303 A HN -0.032 nan 8.150 nan 0.000 0.458 304 K N -0.739 119.629 120.400 -0.053 0.000 2.358 304 K HA 0.396 4.716 4.320 0.000 0.000 0.200 304 K C 0.430 177.019 176.600 -0.018 0.000 1.030 304 K CA 0.602 56.856 56.287 -0.055 0.000 1.097 304 K CB 0.431 32.865 32.500 -0.109 0.000 0.862 304 K HN 0.409 nan 8.250 nan 0.000 0.534 305 A N 0.804 123.627 122.820 0.006 0.000 2.281 305 A HA 0.379 4.699 4.320 0.000 0.000 0.329 305 A C 0.428 178.030 177.584 0.030 0.000 1.122 305 A CA -0.500 51.555 52.037 0.030 0.000 0.850 305 A CB 0.486 19.517 19.000 0.052 0.000 1.207 305 A HN 0.183 nan 8.150 nan 0.000 0.495 306 N N -0.542 118.182 118.700 0.040 0.000 2.424 306 N HA 0.115 4.855 4.740 0.000 0.000 0.178 306 N C -0.747 174.797 175.510 0.057 0.000 1.060 306 N CA 0.924 54.002 53.050 0.046 0.000 0.901 306 N CB 0.281 38.797 38.487 0.048 0.000 0.979 306 N HN 0.837 nan 8.380 nan 0.000 0.451 307 D N -2.778 117.657 120.400 0.060 0.000 2.893 307 D HA 0.092 4.732 4.640 0.000 0.000 0.346 307 D C -0.252 176.096 176.300 0.081 0.000 1.402 307 D CA -0.681 53.357 54.000 0.063 0.000 0.815 307 D CB 0.132 40.975 40.800 0.071 0.000 1.403 307 D HN -0.170 nan 8.370 nan 0.000 0.484 308 C N -0.866 118.489 119.300 0.092 0.000 2.507 308 C HA 0.255 4.715 4.460 0.000 0.000 0.280 308 C C 2.416 177.527 174.990 0.202 0.000 1.345 308 C CA 0.617 59.738 59.018 0.172 0.000 1.736 308 C CB -1.035 26.782 27.740 0.129 0.000 2.060 308 C HN 0.631 nan 8.230 nan 0.000 0.498 309 R N 1.388 121.970 120.500 0.136 0.000 2.120 309 R HA -0.133 4.207 4.340 0.000 0.000 0.234 309 R C 1.967 178.339 176.300 0.121 0.000 1.123 309 R CA 1.715 57.895 56.100 0.134 0.000 0.975 309 R CB -0.463 29.898 30.300 0.101 0.000 0.866 309 R HN 0.492 nan 8.270 nan 0.000 0.446 310 T N -0.493 114.114 114.554 0.089 0.000 2.680 310 T HA -0.255 4.095 4.350 0.000 0.000 0.268 310 T C 1.737 176.460 174.700 0.037 0.000 1.033 310 T CA 1.668 63.803 62.100 0.059 0.000 1.152 310 T CB -0.247 68.647 68.868 0.044 0.000 0.859 310 T HN 0.457 nan 8.240 nan 0.000 0.452 311 C N -0.541 118.761 119.300 0.003 0.000 2.469 311 C HA 0.149 4.609 4.460 0.000 0.000 0.309 311 C C 1.386 176.321 174.990 -0.091 0.000 1.385 311 C CA -0.642 58.316 59.018 -0.099 0.000 1.890 311 C CB -0.698 26.894 27.740 -0.246 0.000 2.245 311 C HN 0.534 nan 8.230 nan 0.000 0.530 312 H N 2.389 121.498 119.070 0.065 0.000 3.220 312 H HA 0.043 4.599 4.556 0.000 0.000 0.225 312 H C 1.247 176.569 175.328 -0.010 0.000 1.869 312 H CA 0.515 56.570 56.048 0.011 0.000 1.428 312 H CB -0.601 29.170 29.762 0.014 0.000 1.792 312 H HN 0.787 nan 8.280 nan 0.000 0.595 313 H N -1.725 117.387 119.070 0.071 0.000 2.457 313 H HA -0.044 4.512 4.556 0.000 0.000 0.294 313 H C 1.275 176.634 175.328 0.052 0.000 1.064 313 H CA 0.875 56.954 56.048 0.053 0.000 1.330 313 H CB 0.022 29.802 29.762 0.030 0.000 1.395 313 H HN 0.178 nan 8.280 nan 0.000 0.541 314 V N -0.074 119.616 119.914 -0.373 0.000 2.627 314 V HA 0.201 4.321 4.120 0.000 0.000 0.239 314 V C 0.955 176.990 176.094 -0.099 0.000 1.077 314 V CA 1.021 63.206 62.300 -0.193 0.000 1.103 314 V CB -0.138 31.531 31.823 -0.257 0.000 0.802 314 V HN 0.626 nan 8.190 nan 0.000 0.482 315 R N -0.750 119.691 120.500 -0.099 0.000 2.712 315 R HA 0.374 4.714 4.340 0.000 0.000 0.272 315 R C -1.667 174.609 176.300 -0.040 0.000 1.032 315 R CA -0.928 55.138 56.100 -0.056 0.000 0.874 315 R CB 0.970 31.229 30.300 -0.068 0.000 1.256 315 R HN 0.008 nan 8.270 nan 0.000 0.468 316 I N 2.026 122.533 120.570 -0.104 0.000 2.533 316 I HA 0.276 4.446 4.170 0.000 0.000 0.284 316 I C -0.226 175.792 176.117 -0.165 0.000 1.109 316 I CA 0.774 61.915 61.300 -0.267 0.000 1.412 316 I CB 0.199 38.023 38.000 -0.293 0.000 1.396 316 I HN 0.706 nan 8.210 nan 0.000 0.543 317 D N 2.727 123.056 120.400 -0.119 0.000 2.972 317 D HA 0.053 4.693 4.640 0.000 0.000 0.294 317 D C -0.576 175.769 176.300 0.075 0.000 1.211 317 D CA -0.236 53.749 54.000 -0.025 0.000 0.732 317 D CB 1.125 41.913 40.800 -0.019 0.000 1.257 317 D HN 0.564 nan 8.370 nan 0.000 0.435 318 T N -1.161 113.420 114.554 0.044 0.000 2.791 318 T HA 0.152 4.502 4.350 0.000 0.000 0.323 318 T C 1.653 176.395 174.700 0.070 0.000 1.082 318 T CA -0.047 62.089 62.100 0.061 0.000 1.084 318 T CB 0.261 69.141 68.868 0.019 0.000 0.992 318 T HN 0.487 nan 8.240 nan 0.000 0.547 319 C N 0.951 120.283 119.300 0.054 0.000 2.485 319 C HA 0.049 4.509 4.460 0.000 0.000 0.277 319 C C 2.910 177.956 174.990 0.093 0.000 1.376 319 C CA 0.519 59.587 59.018 0.083 0.000 1.759 319 C CB -1.670 26.083 27.740 0.021 0.000 1.970 319 C HN 1.076 nan 8.230 nan 0.000 0.509 320 T N -0.847 113.730 114.554 0.039 0.000 3.148 320 T HA 0.187 4.537 4.350 0.000 0.000 0.253 320 T C 1.697 176.393 174.700 -0.006 0.000 1.134 320 T CA 1.002 63.118 62.100 0.027 0.000 1.051 320 T CB -0.192 68.682 68.868 0.010 0.000 0.959 320 T HN 0.459 nan 8.240 nan 0.000 0.525 321 A N 0.281 123.089 122.820 -0.020 0.000 2.015 321 A HA 0.074 4.394 4.320 0.000 0.000 0.219 321 A C 2.380 179.910 177.584 -0.090 0.000 1.163 321 A CA 1.189 53.197 52.037 -0.048 0.000 0.646 321 A CB -0.900 18.072 19.000 -0.047 0.000 0.806 321 A HN 0.713 nan 8.150 nan 0.000 0.448 322 C N -2.661 116.563 119.300 -0.126 0.000 2.553 322 C HA 0.252 4.712 4.460 0.000 0.000 0.447 322 C C 0.823 175.650 174.990 -0.271 0.000 1.351 322 C CA -0.502 58.369 59.018 -0.246 0.000 2.354 322 C CB -0.636 26.885 27.740 -0.365 0.000 2.905 322 C HN 0.581 nan 8.230 nan 0.000 0.554 323 H N 2.943 121.986 119.070 -0.046 0.000 2.855 323 H HA 0.192 4.748 4.556 0.000 0.000 0.238 323 H C 0.635 175.948 175.328 -0.025 0.000 1.847 323 H CA 0.356 56.385 56.048 -0.032 0.000 1.368 323 H CB -0.207 29.542 29.762 -0.022 0.000 1.758 323 H HN 0.550 nan 8.280 nan 0.000 0.546 324 T N -2.614 111.968 114.554 0.047 0.000 2.726 324 T HA 0.061 4.411 4.350 0.000 0.000 0.294 324 T C 1.935 176.676 174.700 0.068 0.000 1.013 324 T CA -0.703 61.421 62.100 0.041 0.000 0.996 324 T CB 0.928 69.805 68.868 0.015 0.000 1.016 324 T HN 0.114 nan 8.240 nan 0.000 0.529 325 V N 1.352 121.299 119.914 0.056 0.000 2.282 325 V HA -0.199 3.921 4.120 0.000 0.000 0.249 325 V C 2.730 178.870 176.094 0.076 0.000 1.057 325 V CA 2.379 64.716 62.300 0.062 0.000 1.032 325 V CB -1.015 30.836 31.823 0.048 0.000 0.645 325 V HN 1.012 nan 8.190 nan 0.000 0.447 326 N N -0.595 118.153 118.700 0.080 0.000 2.422 326 N HA 0.131 4.871 4.740 0.000 0.000 0.181 326 N C 0.834 176.442 175.510 0.163 0.000 1.080 326 N CA 0.739 53.855 53.050 0.109 0.000 0.893 326 N CB 0.508 39.059 38.487 0.107 0.000 0.973 326 N HN 0.566 nan 8.380 nan 0.000 0.456 327 G N 0.171 109.041 108.800 0.118 0.000 2.781 327 G HA2 -0.202 3.758 3.960 0.000 0.000 0.683 327 G HA3 -0.202 3.758 3.960 0.000 0.000 0.683 327 G C -0.420 174.447 174.900 -0.056 0.000 1.390 327 G CA -0.188 44.951 45.100 0.066 0.000 0.850 327 G HN 0.435 nan 8.290 nan 0.000 0.557 328 T N -2.705 111.591 114.554 -0.430 0.000 2.804 328 T HA 0.886 5.236 4.350 0.000 0.000 0.290 328 T C 1.525 175.362 174.700 -1.438 0.000 1.099 328 T CA 0.466 62.130 62.100 -0.728 0.000 1.011 328 T CB 1.360 70.014 68.868 -0.357 0.000 1.291 328 T HN 2.240 nan 8.240 nan 0.000 0.523 329 A N 0.353 122.535 122.820 -1.062 0.000 1.898 329 A HA -0.007 4.313 4.320 0.000 0.000 0.216 329 A C 1.798 179.136 177.584 -0.410 0.000 1.181 329 A CA 1.728 53.356 52.037 -0.682 0.000 0.620 329 A CB -1.184 17.693 19.000 -0.205 0.000 0.819 329 A HN 0.844 nan 8.150 nan 0.000 0.442 330 D N -0.210 119.989 120.400 -0.336 0.000 2.263 330 D HA -0.089 4.552 4.640 0.000 0.000 0.208 330 D C 1.980 178.115 176.300 -0.276 0.000 0.971 330 D CA 1.516 55.370 54.000 -0.242 0.000 0.867 330 D CB -0.092 40.588 40.800 -0.199 0.000 0.929 330 D HN 0.569 nan 8.370 nan 0.000 0.492 331 S N -0.423 115.052 115.700 -0.376 0.000 2.557 331 S HA 0.064 4.534 4.470 0.000 0.000 0.223 331 S C 0.691 175.177 174.600 -0.190 0.000 0.969 331 S CA -0.362 57.623 58.200 -0.357 0.000 0.927 331 S CB 0.019 62.913 63.200 -0.510 0.000 0.806 331 S HN 0.045 nan 8.310 nan 0.000 0.489 332 K N 0.292 120.565 120.400 -0.211 0.000 3.069 332 K HA -0.220 4.100 4.320 0.000 0.000 0.267 332 K C -0.526 176.159 176.600 0.142 0.000 1.082 332 K CA 0.839 57.116 56.287 -0.016 0.000 0.782 332 K CB -2.445 30.083 32.500 0.047 0.000 1.230 332 K HN 0.587 nan 8.250 nan 0.000 0.488 333 F N -3.117 116.834 119.950 0.002 0.000 2.988 333 F HA -0.252 4.276 4.527 0.000 0.000 0.287 333 F C 0.489 176.320 175.800 0.053 0.000 0.781 333 F CA 0.683 58.695 58.000 0.019 0.000 1.221 333 F CB -1.801 37.207 39.000 0.014 0.000 1.392 333 F HN -0.042 nan 8.300 nan 0.000 0.425 334 V N 1.760 121.771 119.914 0.161 0.000 2.446 334 V HA 0.025 4.145 4.120 0.000 0.000 0.276 334 V C 0.815 177.079 176.094 0.284 0.000 1.030 334 V CA -0.008 62.420 62.300 0.214 0.000 1.033 334 V CB 0.839 32.823 31.823 0.268 0.000 0.993 334 V HN 0.186 nan 8.190 nan 0.000 0.477 335 Q N 2.653 122.569 119.800 0.192 0.000 2.368 335 Q HA 0.179 4.519 4.340 0.000 0.000 0.237 335 Q C 1.084 177.158 176.000 0.124 0.000 0.987 335 Q CA -0.760 55.140 55.803 0.162 0.000 0.896 335 Q CB 0.798 29.606 28.738 0.115 0.000 1.241 335 Q HN 0.600 nan 8.270 nan 0.000 0.485 336 L N 1.965 123.253 121.223 0.109 0.000 2.021 336 L HA -0.302 4.038 4.340 0.000 0.000 0.215 336 L C 2.101 178.972 176.870 0.001 0.000 1.074 336 L CA 2.195 57.056 54.840 0.035 0.000 0.760 336 L CB -0.631 41.462 42.059 0.056 0.000 0.889 336 L HN 0.871 nan 8.230 nan 0.000 0.433 337 E N -0.600 119.656 120.200 0.093 0.000 2.070 337 E HA -0.341 4.009 4.350 0.000 0.000 0.197 337 E C 2.322 179.041 176.600 0.199 0.000 1.004 337 E CA 1.952 58.485 56.400 0.222 0.000 0.805 337 E CB -0.198 29.594 29.700 0.154 0.000 0.744 337 E HN 0.549 nan 8.360 nan 0.000 0.451 338 K N -0.135 120.306 120.400 0.068 0.000 2.057 338 K HA -0.128 4.192 4.320 0.000 0.000 0.207 338 K C 2.033 178.567 176.600 -0.111 0.000 1.049 338 K CA 1.161 57.455 56.287 0.011 0.000 0.931 338 K CB -0.219 32.290 32.500 0.015 0.000 0.714 338 K HN 0.186 nan 8.250 nan 0.000 0.440 339 A N 0.502 123.170 122.820 -0.254 0.000 2.024 339 A HA -0.153 4.167 4.320 0.000 0.000 0.220 339 A C 1.891 179.258 177.584 -0.362 0.000 1.164 339 A CA 1.519 53.276 52.037 -0.468 0.000 0.643 339 A CB -0.236 18.217 19.000 -0.912 0.000 0.806 339 A HN 0.311 nan 8.150 nan 0.000 0.451 340 M N -2.478 116.911 119.600 -0.352 0.000 2.571 340 M HA 0.152 4.632 4.480 0.000 0.000 0.259 340 M C 0.868 176.829 176.300 -0.565 0.000 1.205 340 M CA 0.948 55.935 55.300 -0.521 0.000 1.138 340 M CB -0.582 31.614 32.600 -0.673 0.000 1.329 340 M HN 0.604 nan 8.290 nan 0.000 0.503 341 H N -1.324 117.691 119.070 -0.092 0.000 2.893 341 H HA 0.246 4.802 4.556 0.000 0.000 0.270 341 H C 0.403 175.696 175.328 -0.060 0.000 1.095 341 H CA -0.315 55.699 56.048 -0.056 0.000 1.186 341 H CB 0.357 30.113 29.762 -0.010 0.000 1.562 341 H HN 0.220 nan 8.280 nan 0.000 0.536 342 Q N 3.626 123.430 119.800 0.006 0.000 2.339 342 Q HA -0.019 4.321 4.340 0.000 0.000 0.308 342 Q C -1.702 174.286 176.000 -0.021 0.000 1.097 342 Q CA -0.847 54.949 55.803 -0.013 0.000 1.007 342 Q CB 0.866 29.570 28.738 -0.055 0.000 1.051 342 Q HN 0.178 nan 8.270 nan 0.000 0.381 343 P HA -0.058 nan 4.420 nan 0.000 0.229 343 P C -0.501 176.791 177.300 -0.014 0.000 1.160 343 P CA 0.990 64.090 63.100 -0.001 0.000 0.777 343 P CB 0.269 31.976 31.700 0.012 0.000 0.814 344 D N -2.700 117.688 120.400 -0.020 0.000 2.571 344 D HA 0.144 4.784 4.640 0.000 0.000 0.239 344 D C -0.213 176.067 176.300 -0.033 0.000 1.267 344 D CA -0.513 53.475 54.000 -0.021 0.000 0.823 344 D CB -0.412 40.382 40.800 -0.011 0.000 1.056 344 D HN -0.186 nan 8.370 nan 0.000 0.494 345 S N -0.094 115.575 115.700 -0.052 0.000 2.501 345 S HA 0.366 4.836 4.470 0.000 0.000 0.301 345 S C 0.992 175.547 174.600 -0.076 0.000 1.096 345 S CA -0.640 57.518 58.200 -0.069 0.000 1.063 345 S CB 0.930 64.072 63.200 -0.097 0.000 1.042 345 S HN 0.051 nan 8.310 nan 0.000 0.494 346 M N 3.542 123.104 119.600 -0.064 0.000 2.394 346 M HA 0.060 4.540 4.480 0.000 0.000 0.264 346 M C 1.704 177.956 176.300 -0.080 0.000 1.073 346 M CA 1.099 56.365 55.300 -0.056 0.000 1.111 346 M CB -0.773 31.810 32.600 -0.029 0.000 1.401 346 M HN 0.678 nan 8.290 nan 0.000 0.448 347 R N 0.023 120.461 120.500 -0.103 0.000 2.148 347 R HA -0.032 4.308 4.340 0.000 0.000 0.227 347 R C 1.234 177.426 176.300 -0.180 0.000 1.103 347 R CA 0.816 56.842 56.100 -0.124 0.000 0.983 347 R CB -0.231 29.980 30.300 -0.147 0.000 0.874 347 R HN 0.358 nan 8.270 nan 0.000 0.451 348 S N -1.101 114.482 115.700 -0.195 0.000 2.672 348 S HA 0.118 4.588 4.470 0.000 0.000 0.276 348 S C 1.385 175.802 174.600 -0.304 0.000 1.207 348 S CA -1.093 56.955 58.200 -0.253 0.000 1.002 348 S CB 1.677 64.747 63.200 -0.217 0.000 0.998 348 S HN 0.177 nan 8.310 nan 0.000 0.542 349 C N 0.732 119.804 119.300 -0.380 0.000 2.436 349 C HA -0.028 4.432 4.460 0.000 0.000 0.277 349 C C 2.713 177.346 174.990 -0.595 0.000 1.241 349 C CA 0.420 59.138 59.018 -0.500 0.000 1.721 349 C CB -1.680 25.828 27.740 -0.386 0.000 2.043 349 C HN 0.780 nan 8.230 nan 0.000 0.472 350 V N 1.553 121.292 119.914 -0.291 0.000 2.453 350 V HA -0.026 4.094 4.120 0.000 0.000 0.247 350 V C 2.690 178.715 176.094 -0.114 0.000 1.048 350 V CA 2.295 64.516 62.300 -0.132 0.000 1.049 350 V CB -1.514 30.326 31.823 0.028 0.000 0.672 350 V HN 0.673 nan 8.190 nan 0.000 0.457 351 G N -1.284 107.441 108.800 -0.125 0.000 2.418 351 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 351 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 351 G C 1.908 176.761 174.900 -0.078 0.000 1.158 351 G CA 1.185 46.234 45.100 -0.084 0.000 0.771 351 G HN 0.538 nan 8.290 nan 0.000 0.545 352 C N 0.272 119.500 119.300 -0.120 0.000 2.453 352 C HA 0.019 4.479 4.460 0.000 0.000 0.277 352 C C 2.563 177.566 174.990 0.021 0.000 1.262 352 C CA 1.426 60.410 59.018 -0.057 0.000 1.718 352 C CB -1.365 26.341 27.740 -0.057 0.000 2.031 352 C HN 0.641 nan 8.230 nan 0.000 0.480 353 H N 0.133 119.162 119.070 -0.068 0.000 2.390 353 H HA -0.137 4.419 4.556 0.000 0.000 0.298 353 H C 1.923 177.166 175.328 -0.141 0.000 1.106 353 H CA 1.597 57.568 56.048 -0.128 0.000 1.297 353 H CB -0.126 29.512 29.762 -0.208 0.000 1.375 353 H HN 0.494 nan 8.280 nan 0.000 0.509 354 N N -0.005 118.706 118.700 0.018 0.000 2.205 354 N HA -0.129 4.611 4.740 0.000 0.000 0.186 354 N C 2.192 177.690 175.510 -0.020 0.000 1.015 354 N CA 1.731 54.771 53.050 -0.016 0.000 0.862 354 N CB -0.406 38.077 38.487 -0.008 0.000 0.986 354 N HN 0.535 nan 8.380 nan 0.000 0.429 355 T N -1.670 112.877 114.554 -0.012 0.000 2.942 355 T HA 0.052 4.402 4.350 0.000 0.000 0.265 355 T C 1.871 176.558 174.700 -0.021 0.000 1.062 355 T CA 0.483 62.577 62.100 -0.011 0.000 1.139 355 T CB 0.092 68.957 68.868 -0.005 0.000 0.883 355 T HN 0.011 nan 8.240 nan 0.000 0.468 356 R N 1.146 121.627 120.500 -0.030 0.000 2.092 356 R HA 0.014 4.354 4.340 0.000 0.000 0.231 356 R C 2.631 178.874 176.300 -0.094 0.000 1.119 356 R CA 1.475 57.541 56.100 -0.056 0.000 0.970 356 R CB -0.967 29.295 30.300 -0.064 0.000 0.864 356 R HN 0.607 nan 8.270 nan 0.000 0.440 357 V N -1.240 118.585 119.914 -0.148 0.000 3.383 357 V HA -0.113 4.007 4.120 0.000 0.000 0.272 357 V C 1.621 177.682 176.094 -0.055 0.000 1.181 357 V CA 1.228 63.404 62.300 -0.207 0.000 1.171 357 V CB -0.510 31.025 31.823 -0.480 0.000 0.800 357 V HN 0.185 nan 8.190 nan 0.000 0.515 358 Q N 0.994 120.779 119.800 -0.025 0.000 2.378 358 Q HA 0.009 4.349 4.340 0.000 0.000 0.205 358 Q C 1.000 177.009 176.000 0.015 0.000 0.954 358 Q CA 0.419 56.228 55.803 0.011 0.000 0.901 358 Q CB 0.041 28.785 28.738 0.010 0.000 0.981 358 Q HN 0.972 nan 8.270 nan 0.000 0.483 359 Q N 0.337 120.138 119.800 0.001 0.000 2.330 359 Q HA 0.039 4.379 4.340 0.000 0.000 0.279 359 Q C -2.160 173.855 176.000 0.024 0.000 1.024 359 Q CA -1.342 54.465 55.803 0.007 0.000 0.900 359 Q CB 0.313 29.048 28.738 -0.005 0.000 1.221 359 Q HN -0.128 nan 8.270 nan 0.000 0.396 360 P HA -0.240 nan 4.420 nan 0.000 0.218 360 P C 1.162 178.489 177.300 0.045 0.000 1.146 360 P CA 1.973 65.094 63.100 0.036 0.000 0.820 360 P CB -0.068 31.647 31.700 0.025 0.000 0.778 361 T N -4.533 110.044 114.554 0.039 0.000 2.915 361 T HA -0.126 4.224 4.350 0.000 0.000 0.269 361 T C 1.665 176.414 174.700 0.082 0.000 1.071 361 T CA 1.373 63.502 62.100 0.049 0.000 1.132 361 T CB -1.462 67.427 68.868 0.035 0.000 0.878 361 T HN 0.129 nan 8.240 nan 0.000 0.479 362 C N 1.124 120.476 119.300 0.087 0.000 2.609 362 C HA 0.699 5.159 4.460 0.000 0.000 0.305 362 C C 3.296 178.411 174.990 0.209 0.000 1.319 362 C CA -0.353 58.762 59.018 0.163 0.000 1.793 362 C CB -1.046 26.733 27.740 0.065 0.000 2.260 362 C HN 0.657 nan 8.230 nan 0.000 0.535 363 A N 1.683 124.582 122.820 0.132 0.000 2.070 363 A HA 0.128 4.448 4.320 0.000 0.000 0.220 363 A C 2.280 179.941 177.584 0.127 0.000 1.159 363 A CA 1.898 54.015 52.037 0.132 0.000 0.656 363 A CB -1.086 17.964 19.000 0.084 0.000 0.800 363 A HN 0.554 nan 8.150 nan 0.000 0.453 364 G N -0.654 108.209 108.800 0.105 0.000 2.459 364 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 364 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 364 G C 1.599 176.544 174.900 0.076 0.000 1.183 364 G CA 1.446 46.590 45.100 0.073 0.000 0.776 364 G HN 0.525 nan 8.290 nan 0.000 0.552 365 C N -0.607 118.746 119.300 0.087 0.000 2.500 365 C HA 0.143 4.603 4.460 0.000 0.000 0.279 365 C C 2.498 177.495 174.990 0.012 0.000 1.288 365 C CA 0.543 59.588 59.018 0.046 0.000 1.710 365 C CB -1.071 26.648 27.740 -0.035 0.000 2.052 365 C HN 0.507 nan 8.230 nan 0.000 0.488 366 H N 0.284 119.421 119.070 0.112 0.000 2.456 366 H HA -0.061 4.495 4.556 0.000 0.000 0.296 366 H C 2.409 177.788 175.328 0.085 0.000 1.079 366 H CA 1.671 57.775 56.048 0.093 0.000 1.322 366 H CB -0.475 29.331 29.762 0.072 0.000 1.388 366 H HN 0.571 nan 8.280 nan 0.000 0.538 367 G N -0.711 108.192 108.800 0.171 0.000 2.744 367 G HA2 -0.151 3.809 3.960 0.000 0.000 0.211 367 G HA3 -0.151 3.809 3.960 0.000 0.000 0.211 367 G C 1.311 176.304 174.900 0.156 0.000 1.143 367 G CA -0.004 45.176 45.100 0.133 0.000 0.788 367 G HN 0.328 nan 8.290 nan 0.000 0.534 368 F N 1.353 121.294 119.950 -0.015 0.000 2.453 368 F HA 0.409 4.936 4.527 0.000 0.000 0.284 368 F C 1.263 177.054 175.800 -0.015 0.000 1.065 368 F CA -1.099 56.876 58.000 -0.042 0.000 1.411 368 F CB 0.063 39.005 39.000 -0.097 0.000 1.131 368 F HN 0.038 nan 8.300 nan 0.000 0.582 369 I N 1.125 121.591 120.570 -0.174 0.000 2.720 369 I HA 0.266 4.436 4.170 0.000 0.000 0.287 369 I C -0.605 175.430 176.117 -0.136 0.000 1.090 369 I CA -0.665 60.498 61.300 -0.228 0.000 1.384 369 I CB 0.766 38.711 38.000 -0.092 0.000 1.420 369 I HN -0.070 nan 8.210 nan 0.000 0.575 370 K N 5.241 125.575 120.400 -0.110 0.000 2.206 370 K HA 0.486 4.806 4.320 0.000 0.000 0.264 370 K C -2.342 174.247 176.600 -0.017 0.000 0.967 370 K CA -1.582 54.672 56.287 -0.056 0.000 0.844 370 K CB 1.290 33.749 32.500 -0.068 0.000 1.099 370 K HN 0.567 nan 8.250 nan 0.000 0.441 371 P HA -0.013 nan 4.420 nan 0.000 0.265 371 P C 0.652 177.970 177.300 0.030 0.000 1.193 371 P CA 0.080 63.205 63.100 0.042 0.000 0.765 371 P CB 0.499 32.232 31.700 0.054 0.000 0.823 372 T N -0.856 113.725 114.554 0.045 0.000 2.985 372 T HA -0.082 4.268 4.350 0.000 0.000 0.266 372 T C 0.901 175.622 174.700 0.036 0.000 1.076 372 T CA -0.022 62.099 62.100 0.034 0.000 1.135 372 T CB -0.535 68.362 68.868 0.047 0.000 0.890 372 T HN 0.513 nan 8.240 nan 0.000 0.480 373 K N 2.206 122.638 120.400 0.053 0.000 3.003 373 K HA -0.168 4.152 4.320 0.000 0.000 0.257 373 K C 0.327 176.952 176.600 0.041 0.000 0.958 373 K CA 0.694 57.011 56.287 0.050 0.000 0.707 373 K CB -2.425 30.088 32.500 0.022 0.000 1.279 373 K HN 0.835 nan 8.250 nan 0.000 0.479 374 S N -0.457 115.276 115.700 0.054 0.000 2.585 374 S HA 0.127 4.597 4.470 0.000 0.000 0.273 374 S C 0.962 175.590 174.600 0.048 0.000 1.339 374 S CA -0.015 58.212 58.200 0.045 0.000 1.028 374 S CB 1.173 64.403 63.200 0.051 0.000 0.906 374 S HN 0.185 nan 8.310 nan 0.000 0.528 375 D N 2.233 122.651 120.400 0.031 0.000 2.133 375 D HA -0.128 4.512 4.640 0.000 0.000 0.192 375 D C 2.197 178.525 176.300 0.047 0.000 1.001 375 D CA 2.042 56.059 54.000 0.029 0.000 0.844 375 D CB -0.619 40.192 40.800 0.018 0.000 0.944 375 D HN 0.718 nan 8.370 nan 0.000 0.447 376 A N 0.582 123.432 122.820 0.048 0.000 1.883 376 A HA -0.270 4.050 4.320 0.000 0.000 0.217 376 A C 2.134 179.759 177.584 0.068 0.000 1.186 376 A CA 1.449 53.517 52.037 0.051 0.000 0.624 376 A CB -0.472 18.557 19.000 0.048 0.000 0.822 376 A HN 0.100 nan 8.150 nan 0.000 0.444 377 Q N -0.423 119.438 119.800 0.101 0.000 2.020 377 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 377 Q C 2.475 178.583 176.000 0.180 0.000 0.982 377 Q CA 1.802 57.701 55.803 0.160 0.000 0.838 377 Q CB -1.050 27.807 28.738 0.199 0.000 0.899 377 Q HN 0.773 nan 8.270 nan 0.000 0.423 378 C N 0.042 119.440 119.300 0.162 0.000 2.396 378 C HA -0.142 4.318 4.460 0.000 0.000 0.277 378 C C 2.540 177.665 174.990 0.224 0.000 1.231 378 C CA 0.848 59.992 59.018 0.211 0.000 1.775 378 C CB -1.633 26.167 27.740 0.101 0.000 2.036 378 C HN 0.656 nan 8.230 nan 0.000 0.484 379 G N -0.032 108.841 108.800 0.123 0.000 2.679 379 G HA2 0.056 4.016 3.960 0.000 0.000 0.212 379 G HA3 0.056 4.016 3.960 0.000 0.000 0.212 379 G C 1.477 176.389 174.900 0.021 0.000 1.137 379 G CA 0.758 45.910 45.100 0.087 0.000 0.787 379 G HN 0.447 nan 8.290 nan 0.000 0.534 380 V N 0.045 119.935 119.914 -0.039 0.000 2.427 380 V HA -0.176 3.944 4.120 0.000 0.000 0.248 380 V C 2.723 178.714 176.094 -0.172 0.000 1.051 380 V CA 1.816 63.977 62.300 -0.231 0.000 1.048 380 V CB -0.322 31.107 31.823 -0.656 0.000 0.666 380 V HN 0.511 nan 8.190 nan 0.000 0.456 381 C N -2.310 116.962 119.300 -0.046 0.000 2.487 381 C HA 0.186 4.646 4.460 0.000 0.000 0.311 381 C C 1.234 176.155 174.990 -0.115 0.000 1.367 381 C CA -0.476 58.504 59.018 -0.064 0.000 1.865 381 C CB -0.584 27.122 27.740 -0.057 0.000 2.277 381 C HN 0.485 nan 8.230 nan 0.000 0.521 382 H N 1.595 120.694 119.070 0.048 0.000 2.934 382 H HA 0.430 4.986 4.556 0.000 0.000 0.273 382 H C -0.136 175.208 175.328 0.027 0.000 1.121 382 H CA 0.621 56.694 56.048 0.043 0.000 1.451 382 H CB 0.525 30.318 29.762 0.052 0.000 1.469 382 H HN 0.336 nan 8.280 nan 0.000 0.476 383 V N 0.319 120.293 119.914 0.101 0.000 3.040 383 V HA 0.813 4.934 4.120 0.000 0.000 0.312 383 V C 0.182 176.317 176.094 0.069 0.000 1.115 383 V CA -1.287 61.053 62.300 0.066 0.000 0.998 383 V CB 1.615 33.457 31.823 0.033 0.000 1.042 383 V HN 0.769 nan 8.190 nan 0.000 0.433 384 A N 2.089 124.947 122.820 0.063 0.000 2.445 384 A HA 0.784 5.104 4.320 0.000 0.000 0.242 384 A C 0.570 178.207 177.584 0.088 0.000 1.075 384 A CA 0.237 52.318 52.037 0.074 0.000 0.777 384 A CB 0.186 19.224 19.000 0.064 0.000 1.013 384 A HN 2.350 nan 8.150 nan 0.000 0.493 385 A N 3.484 126.381 122.820 0.128 0.000 2.292 385 A HA 0.696 5.016 4.320 0.000 0.000 0.319 385 A C -2.372 175.348 177.584 0.227 0.000 1.206 385 A CA -1.814 50.339 52.037 0.193 0.000 0.835 385 A CB 0.143 19.282 19.000 0.231 0.000 1.164 385 A HN 0.682 nan 8.150 nan 0.000 0.505 386 P HA 0.166 nan 4.420 nan 0.000 0.267 386 P C 0.901 178.199 177.300 -0.004 0.000 1.209 386 P CA 1.486 64.634 63.100 0.080 0.000 0.763 386 P CB 0.750 32.486 31.700 0.058 0.000 0.816 387 G N 1.904 110.644 108.800 -0.099 0.000 2.166 387 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 387 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 387 G C -0.271 174.301 174.900 -0.547 0.000 0.986 387 G CA -0.128 44.791 45.100 -0.303 0.000 0.683 387 G HN 0.462 nan 8.290 nan 0.000 0.527 388 F N -0.019 119.938 119.950 0.012 0.000 2.561 388 F HA 0.548 5.075 4.527 0.000 0.000 0.321 388 F C 0.937 176.746 175.800 0.014 0.000 1.065 388 F CA -0.466 57.542 58.000 0.013 0.000 0.934 388 F CB 1.586 40.596 39.000 0.016 0.000 1.215 388 F HN 0.162 nan 8.300 nan 0.000 0.471 389 D N 1.285 121.803 120.400 0.197 0.000 2.525 389 D HA 0.461 5.101 4.640 0.000 0.000 0.261 389 D C 1.020 177.379 176.300 0.099 0.000 1.379 389 D CA 0.694 54.762 54.000 0.114 0.000 1.074 389 D CB 0.079 40.920 40.800 0.068 0.000 0.939 389 D HN 0.450 nan 8.370 nan 0.000 0.272 390 A N -1.437 121.428 122.820 0.075 0.000 1.999 390 A HA 0.259 4.579 4.320 0.000 0.000 0.190 390 A C 1.261 178.873 177.584 0.047 0.000 1.737 390 A CA -0.221 51.849 52.037 0.056 0.000 1.257 390 A CB 0.089 19.114 19.000 0.041 0.000 1.401 390 A HN 0.142 nan 8.150 nan 0.000 0.430 391 K N 0.503 120.932 120.400 0.048 0.000 2.520 391 K HA 0.268 4.588 4.320 0.000 0.000 0.205 391 K C 1.198 177.830 176.600 0.052 0.000 1.035 391 K CA 0.183 56.495 56.287 0.040 0.000 1.188 391 K CB 0.316 32.836 32.500 0.033 0.000 0.894 391 K HN 0.510 nan 8.250 nan 0.000 0.497 392 Q N -0.822 119.022 119.800 0.073 0.000 2.652 392 Q HA 0.052 4.392 4.340 0.000 0.000 0.211 392 Q C 1.825 177.859 176.000 0.057 0.000 0.858 392 Q CA 0.241 56.102 55.803 0.098 0.000 0.895 392 Q CB 0.199 29.052 28.738 0.192 0.000 1.194 392 Q HN 0.051 nan 8.270 nan 0.000 0.645 393 V N 2.381 122.320 119.914 0.040 0.000 2.220 393 V HA -0.342 3.778 4.120 0.000 0.000 0.250 393 V C 1.867 177.951 176.094 -0.017 0.000 1.053 393 V CA 2.467 64.749 62.300 -0.030 0.000 1.019 393 V CB -0.584 31.239 31.823 -0.001 0.000 0.646 393 V HN 0.406 nan 8.190 nan 0.000 0.455 394 E N -0.211 119.994 120.200 0.007 0.000 2.347 394 E HA 0.072 4.422 4.350 0.000 0.000 0.196 394 E C 1.221 177.826 176.600 0.008 0.000 1.008 394 E CA 0.771 57.176 56.400 0.008 0.000 0.852 394 E CB -0.077 29.631 29.700 0.013 0.000 0.783 394 E HN 0.592 nan 8.360 nan 0.000 0.505 395 A N -0.137 122.691 122.820 0.013 0.000 2.985 395 A HA 0.550 4.870 4.320 0.000 0.000 0.303 395 A C 0.864 178.457 177.584 0.015 0.000 1.048 395 A CA 0.241 52.287 52.037 0.015 0.000 1.016 395 A CB 0.091 19.102 19.000 0.020 0.000 1.118 395 A HN 0.215 nan 8.150 nan 0.000 0.529 396 G N -0.770 108.031 108.800 0.002 0.000 2.391 396 G HA2 -0.039 3.921 3.960 0.000 0.000 0.204 396 G HA3 -0.039 3.921 3.960 0.000 0.000 0.204 396 G C 1.461 176.352 174.900 -0.015 0.000 1.012 396 G CA 0.695 45.793 45.100 -0.003 0.000 0.651 396 G HN 1.424 nan 8.290 nan 0.000 0.494 397 A N 0.443 123.261 122.820 -0.003 0.000 1.933 397 A HA 0.355 4.675 4.320 0.000 0.000 0.218 397 A C 2.387 179.886 177.584 -0.142 0.000 1.175 397 A CA 1.953 54.001 52.037 0.019 0.000 0.628 397 A CB -0.381 18.739 19.000 0.200 0.000 0.814 397 A HN 0.796 nan 8.150 nan 0.000 0.444 398 L N -0.910 120.122 121.223 -0.317 0.000 2.240 398 L HA 0.007 4.347 4.340 0.000 0.000 0.211 398 L C 2.222 178.971 176.870 -0.202 0.000 1.106 398 L CA 0.384 54.957 54.840 -0.445 0.000 0.793 398 L CB -0.215 41.544 42.059 -0.500 0.000 0.927 398 L HN 0.339 nan 8.230 nan 0.000 0.446 399 L N -0.251 120.899 121.223 -0.123 0.000 2.376 399 L HA -0.129 4.211 4.340 0.000 0.000 0.219 399 L C 1.854 178.697 176.870 -0.045 0.000 1.133 399 L CA 0.471 55.270 54.840 -0.069 0.000 0.816 399 L CB -0.380 41.652 42.059 -0.045 0.000 0.933 399 L HN 0.350 nan 8.230 nan 0.000 0.449 400 N N -0.166 118.511 118.700 -0.038 0.000 2.457 400 N HA 0.050 4.790 4.740 0.000 0.000 0.180 400 N C 0.596 176.103 175.510 -0.005 0.000 1.050 400 N CA 0.384 53.427 53.050 -0.011 0.000 0.906 400 N CB 0.011 38.505 38.487 0.011 0.000 0.968 400 N HN 0.241 nan 8.380 nan 0.000 0.445 401 L N 2.031 123.243 121.223 -0.019 0.000 2.499 401 L HA 0.024 4.364 4.340 0.000 0.000 0.273 401 L C 0.865 177.733 176.870 -0.003 0.000 1.195 401 L CA 0.196 55.035 54.840 -0.000 0.000 0.882 401 L CB 0.395 42.443 42.059 -0.019 0.000 1.133 401 L HN -0.075 nan 8.230 nan 0.000 0.483 402 K N 2.190 122.595 120.400 0.008 0.000 2.180 402 K HA 0.168 4.488 4.320 0.000 0.000 0.251 402 K C 1.132 177.732 176.600 -0.000 0.000 1.014 402 K CA 0.089 56.377 56.287 0.002 0.000 0.913 402 K CB 0.628 33.131 32.500 0.005 0.000 1.008 402 K HN 0.716 nan 8.250 nan 0.000 0.490 403 A N 2.333 125.149 122.820 -0.007 0.000 1.940 403 A HA -0.282 4.038 4.320 0.000 0.000 0.221 403 A C 1.848 179.430 177.584 -0.003 0.000 1.190 403 A CA 2.173 54.204 52.037 -0.009 0.000 0.647 403 A CB -0.522 18.468 19.000 -0.018 0.000 0.821 403 A HN 0.825 nan 8.150 nan 0.000 0.457 404 E N -0.336 119.865 120.200 0.001 0.000 2.107 404 E HA -0.119 4.231 4.350 0.000 0.000 0.191 404 E C 2.144 178.755 176.600 0.018 0.000 0.982 404 E CA 1.340 57.744 56.400 0.006 0.000 0.809 404 E CB -0.360 29.343 29.700 0.005 0.000 0.756 404 E HN 0.784 nan 8.360 nan 0.000 0.459 405 Q N 0.327 120.142 119.800 0.026 0.000 2.170 405 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 405 Q C 2.143 178.170 176.000 0.045 0.000 0.976 405 Q CA 1.055 56.885 55.803 0.046 0.000 0.858 405 Q CB -0.053 28.723 28.738 0.062 0.000 0.907 405 Q HN 0.164 nan 8.270 nan 0.000 0.433 406 R N -0.305 120.208 120.500 0.023 0.000 2.081 406 R HA -0.084 4.256 4.340 0.000 0.000 0.235 406 R C 2.489 178.803 176.300 0.024 0.000 1.131 406 R CA 1.282 57.389 56.100 0.013 0.000 0.960 406 R CB -0.317 29.982 30.300 -0.001 0.000 0.856 406 R HN 0.109 nan 8.270 nan 0.000 0.436 407 S N 0.727 116.439 115.700 0.020 0.000 2.359 407 S HA -0.215 4.255 4.470 0.000 0.000 0.224 407 S C 1.875 176.492 174.600 0.029 0.000 1.035 407 S CA 1.374 59.587 58.200 0.021 0.000 1.018 407 S CB -0.032 63.175 63.200 0.010 0.000 0.876 407 S HN 0.306 nan 8.310 nan 0.000 0.448 408 Q N 0.088 119.909 119.800 0.035 0.000 2.016 408 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 408 Q C 2.160 178.194 176.000 0.056 0.000 0.978 408 Q CA 1.671 57.499 55.803 0.041 0.000 0.833 408 Q CB -0.176 28.588 28.738 0.045 0.000 0.895 408 Q HN 0.364 nan 8.270 nan 0.000 0.427 409 V N 0.744 120.704 119.914 0.076 0.000 2.332 409 V HA -0.328 3.792 4.120 0.000 0.000 0.248 409 V C 2.210 178.346 176.094 0.070 0.000 1.055 409 V CA 1.897 64.257 62.300 0.101 0.000 1.038 409 V CB -1.083 30.819 31.823 0.131 0.000 0.651 409 V HN 0.510 nan 8.190 nan 0.000 0.450 410 A N -0.115 122.736 122.820 0.052 0.000 1.877 410 A HA -0.104 4.216 4.320 0.000 0.000 0.216 410 A C 2.459 180.068 177.584 0.042 0.000 1.186 410 A CA 2.075 54.140 52.037 0.047 0.000 0.620 410 A CB -0.855 18.175 19.000 0.051 0.000 0.822 410 A HN 0.578 nan 8.150 nan 0.000 0.443 411 A N 0.468 123.309 122.820 0.036 0.000 1.892 411 A HA -0.174 4.146 4.320 0.000 0.000 0.218 411 A C 2.561 180.161 177.584 0.027 0.000 1.188 411 A CA 2.793 54.846 52.037 0.026 0.000 0.631 411 A CB -1.106 17.907 19.000 0.022 0.000 0.822 411 A HN 1.043 nan 8.150 nan 0.000 0.447 412 S N -0.606 115.114 115.700 0.034 0.000 2.383 412 S HA -0.142 4.328 4.470 0.000 0.000 0.227 412 S C 2.048 176.667 174.600 0.033 0.000 1.026 412 S CA 1.569 59.788 58.200 0.032 0.000 0.981 412 S CB -0.639 62.583 63.200 0.036 0.000 0.818 412 S HN 0.490 nan 8.310 nan 0.000 0.472 413 M N 1.074 120.699 119.600 0.042 0.000 2.082 413 M HA -0.093 4.387 4.480 0.000 0.000 0.258 413 M C 2.259 178.573 176.300 0.024 0.000 1.069 413 M CA 1.743 57.066 55.300 0.039 0.000 1.102 413 M CB -0.788 31.839 32.600 0.045 0.000 1.336 413 M HN 0.325 nan 8.290 nan 0.000 0.404 414 L N -0.435 120.802 121.223 0.023 0.000 2.056 414 L HA -0.181 4.159 4.340 0.000 0.000 0.207 414 L C 2.668 179.541 176.870 0.005 0.000 1.078 414 L CA 1.573 56.421 54.840 0.013 0.000 0.749 414 L CB -0.679 41.388 42.059 0.014 0.000 0.901 414 L HN 0.378 nan 8.230 nan 0.000 0.433 415 S N -0.503 115.202 115.700 0.008 0.000 2.522 415 S HA 0.041 4.511 4.470 0.000 0.000 0.227 415 S C 1.933 176.535 174.600 0.004 0.000 0.986 415 S CA 0.479 58.681 58.200 0.004 0.000 0.929 415 S CB -0.186 63.017 63.200 0.005 0.000 0.769 415 S HN 0.316 nan 8.310 nan 0.000 0.529 416 A N 1.583 124.408 122.820 0.008 0.000 2.167 416 A HA 0.190 4.510 4.320 0.000 0.000 0.214 416 A C 1.234 178.819 177.584 0.002 0.000 1.151 416 A CA -0.181 51.861 52.037 0.008 0.000 0.735 416 A CB -0.322 18.688 19.000 0.017 0.000 0.802 416 A HN 0.483 nan 8.150 nan 0.000 0.467 417 R N 0.635 121.132 120.500 -0.005 0.000 2.698 417 R HA 0.238 4.578 4.340 0.000 0.000 0.266 417 R C -2.422 173.868 176.300 -0.017 0.000 1.026 417 R CA -1.230 54.860 56.100 -0.017 0.000 1.102 417 R CB -0.298 29.983 30.300 -0.031 0.000 0.978 417 R HN 0.168 nan 8.270 nan 0.000 0.436 418 P HA -0.016 nan 4.420 nan 0.000 0.271 418 P C -0.676 176.612 177.300 -0.020 0.000 1.218 418 P CA -0.236 62.854 63.100 -0.017 0.000 0.780 418 P CB 0.547 32.237 31.700 -0.017 0.000 0.901 419 Q N 2.903 122.694 119.800 -0.015 0.000 2.369 419 Q HA 0.062 4.402 4.340 0.000 0.000 0.295 419 Q C -1.869 174.121 176.000 -0.017 0.000 1.075 419 Q CA -1.299 54.495 55.803 -0.014 0.000 0.941 419 Q CB -0.763 27.968 28.738 -0.010 0.000 1.260 419 Q HN 0.362 nan 8.270 nan 0.000 0.417 420 P HA -0.066 nan 4.420 nan 0.000 0.258 420 P C -0.701 176.591 177.300 -0.013 0.000 1.187 420 P CA 0.437 63.531 63.100 -0.011 0.000 0.767 420 P CB 0.049 31.745 31.700 -0.007 0.000 0.770 421 K N 2.132 122.520 120.400 -0.019 0.000 2.218 421 K HA 0.467 4.787 4.320 0.000 0.000 0.276 421 K C 1.140 177.719 176.600 -0.036 0.000 1.022 421 K CA -0.782 55.485 56.287 -0.033 0.000 0.946 421 K CB 0.934 33.403 32.500 -0.051 0.000 1.000 421 K HN 0.352 nan 8.250 nan 0.000 0.468 422 G N 2.037 110.811 108.800 -0.043 0.000 3.197 422 G HA2 0.108 4.068 3.960 0.000 0.000 0.167 422 G HA3 0.108 4.068 3.960 0.000 0.000 0.167 422 G C -0.288 174.559 174.900 -0.089 0.000 1.914 422 G CA 0.073 45.152 45.100 -0.035 0.000 0.956 422 G HN 0.588 nan 8.290 nan 0.000 0.480 423 T N -0.567 113.928 114.554 -0.098 0.000 2.807 423 T HA 0.550 4.900 4.350 0.000 0.000 0.277 423 T C -0.745 173.847 174.700 -0.179 0.000 1.006 423 T CA -0.444 61.545 62.100 -0.185 0.000 1.006 423 T CB 1.134 69.964 68.868 -0.063 0.000 1.274 423 T HN 0.087 nan 8.240 nan 0.000 0.569 424 F N 1.750 121.709 119.950 0.016 0.000 2.490 424 F HA 0.191 4.718 4.527 0.000 0.000 0.336 424 F C 1.231 177.035 175.800 0.007 0.000 1.178 424 F CA -0.565 57.443 58.000 0.013 0.000 1.301 424 F CB 0.103 39.112 39.000 0.014 0.000 1.175 424 F HN 0.393 nan 8.300 nan 0.000 0.593 425 D N 1.978 122.512 120.400 0.222 0.000 2.451 425 D HA -0.017 4.623 4.640 0.000 0.000 0.254 425 D C 0.941 177.309 176.300 0.114 0.000 1.204 425 D CA 0.436 54.509 54.000 0.121 0.000 0.896 425 D CB 0.462 41.316 40.800 0.090 0.000 1.136 425 D HN 0.464 nan 8.370 nan 0.000 0.499 426 L N 3.544 124.813 121.223 0.077 0.000 2.456 426 L HA -0.090 4.250 4.340 0.000 0.000 0.224 426 L C 1.633 178.520 176.870 0.029 0.000 1.148 426 L CA 0.216 55.087 54.840 0.051 0.000 0.825 426 L CB -0.298 41.770 42.059 0.015 0.000 0.937 426 L HN 0.378 nan 8.230 nan 0.000 0.450 427 N N 0.125 118.843 118.700 0.030 0.000 2.573 427 N HA -0.117 4.623 4.740 0.000 0.000 0.187 427 N C 0.700 176.220 175.510 0.017 0.000 1.107 427 N CA 0.846 53.908 53.050 0.020 0.000 0.918 427 N CB -0.031 38.466 38.487 0.018 0.000 0.966 427 N HN 0.335 nan 8.380 nan 0.000 0.448 428 D N 0.380 120.791 120.400 0.019 0.000 2.342 428 D HA 0.116 4.756 4.640 0.000 0.000 0.221 428 D C 0.750 177.035 176.300 -0.025 0.000 1.101 428 D CA 0.016 54.009 54.000 -0.012 0.000 0.837 428 D CB 0.534 41.315 40.800 -0.033 0.000 0.938 428 D HN 0.434 nan 8.370 nan 0.000 0.508 429 I N -3.086 117.495 120.570 0.018 0.000 2.785 429 I HA 0.546 4.716 4.170 0.000 0.000 0.302 429 I C -2.881 173.297 176.117 0.103 0.000 1.069 429 I CA -2.765 58.575 61.300 0.067 0.000 1.045 429 I CB 2.540 40.605 38.000 0.109 0.000 1.236 429 I HN -0.416 nan 8.210 nan 0.000 0.429 430 P HA 0.024 nan 4.420 nan 0.000 0.262 430 P C 0.220 177.616 177.300 0.161 0.000 1.182 430 P CA 0.232 63.398 63.100 0.111 0.000 0.761 430 P CB 0.651 32.382 31.700 0.052 0.000 0.795 431 E N 3.679 123.921 120.200 0.069 0.000 2.047 431 E HA -0.117 4.233 4.350 0.000 0.000 0.191 431 E C 0.039 176.650 176.600 0.019 0.000 0.987 431 E CA 1.077 57.496 56.400 0.031 0.000 0.799 431 E CB 0.221 29.926 29.700 0.009 0.000 0.752 431 E HN 0.346 nan 8.360 nan 0.000 0.449 432 K N 0.522 120.936 120.400 0.022 0.000 2.318 432 K HA 0.438 4.758 4.320 0.000 0.000 0.249 432 K C -1.316 175.300 176.600 0.028 0.000 0.942 432 K CA -0.742 55.551 56.287 0.011 0.000 0.808 432 K CB 2.714 35.221 32.500 0.012 0.000 1.189 432 K HN -0.100 nan 8.250 nan 0.000 0.428 433 V N 2.179 122.125 119.914 0.054 0.000 2.483 433 V HA 0.207 4.327 4.120 0.000 0.000 0.297 433 V C -0.621 175.537 176.094 0.106 0.000 1.027 433 V CA -0.994 61.347 62.300 0.070 0.000 0.855 433 V CB 1.877 33.743 31.823 0.071 0.000 0.995 433 V HN 0.521 nan 8.190 nan 0.000 0.424 434 V N 7.469 127.412 119.914 0.049 0.000 2.364 434 V HA 0.531 4.651 4.120 0.000 0.000 0.272 434 V C -0.149 175.942 176.094 -0.005 0.000 1.036 434 V CA -0.129 62.190 62.300 0.031 0.000 0.880 434 V CB 0.931 32.769 31.823 0.024 0.000 0.991 434 V HN 0.716 nan 8.190 nan 0.000 0.460 435 I N 7.072 127.609 120.570 -0.054 0.000 2.337 435 I HA 0.518 4.688 4.170 0.000 0.000 0.285 435 I C 1.028 177.076 176.117 -0.115 0.000 1.041 435 I CA -0.064 61.148 61.300 -0.146 0.000 1.199 435 I CB 1.034 38.802 38.000 -0.387 0.000 1.370 435 I HN 0.722 nan 8.210 nan 0.000 0.470 436 G N 2.908 111.677 108.800 -0.052 0.000 4.385 436 G HA2 0.014 3.974 3.960 0.000 0.000 0.283 436 G HA3 0.014 3.974 3.960 0.000 0.000 0.283 436 G C 1.071 175.975 174.900 0.006 0.000 1.020 436 G CA 0.230 45.318 45.100 -0.019 0.000 0.790 436 G HN 0.584 nan 8.290 nan 0.000 0.420 437 S N 1.369 117.083 115.700 0.024 0.000 2.372 437 S HA -0.226 4.244 4.470 0.000 0.000 0.227 437 S C 1.904 176.534 174.600 0.050 0.000 1.044 437 S CA 1.586 59.819 58.200 0.054 0.000 1.050 437 S CB -0.473 62.790 63.200 0.105 0.000 0.901 437 S HN 0.809 nan 8.310 nan 0.000 0.447 438 I N -1.179 119.425 120.570 0.056 0.000 3.856 438 I HA 0.644 4.814 4.170 0.000 0.000 0.330 438 I C 0.408 176.538 176.117 0.023 0.000 1.546 438 I CA -0.875 60.452 61.300 0.045 0.000 1.132 438 I CB -0.131 37.908 38.000 0.066 0.000 1.157 438 I HN 0.194 nan 8.210 nan 0.000 0.440 439 A N 1.575 124.404 122.820 0.014 0.000 2.462 439 A HA 0.373 4.693 4.320 0.000 0.000 0.243 439 A C 0.796 178.381 177.584 0.003 0.000 1.076 439 A CA 0.334 52.376 52.037 0.008 0.000 0.773 439 A CB 0.839 19.845 19.000 0.010 0.000 1.010 439 A HN 0.636 nan 8.150 nan 0.000 0.493 440 K N 0.293 120.691 120.400 -0.003 0.000 3.183 440 K HA 0.081 4.401 4.320 0.000 0.000 0.233 440 K C 1.293 177.858 176.600 -0.058 0.000 2.202 440 K CA 0.431 56.705 56.287 -0.021 0.000 1.490 440 K CB -0.138 32.355 32.500 -0.012 0.000 2.493 440 K HN 0.603 nan 8.250 nan 0.000 0.551 441 E N -0.692 119.468 120.200 -0.067 0.000 2.299 441 E HA 0.082 4.432 4.350 0.000 0.000 0.193 441 E C -0.535 175.777 176.600 -0.481 0.000 0.998 441 E CA 0.720 56.990 56.400 -0.217 0.000 0.851 441 E CB 0.372 29.983 29.700 -0.148 0.000 0.795 441 E HN 0.125 nan 8.360 nan 0.000 0.492 442 Y N -0.065 120.147 120.300 -0.147 0.000 2.602 442 Y HA 0.302 4.852 4.550 0.000 0.000 0.342 442 Y C 0.206 176.047 175.900 -0.098 0.000 1.029 442 Y CA -1.214 56.786 58.100 -0.165 0.000 1.080 442 Y CB 1.084 39.287 38.460 -0.429 0.000 1.284 442 Y HN -0.255 nan 8.280 nan 0.000 0.485 443 Q N 2.049 121.927 119.800 0.130 0.000 2.454 443 Q HA 0.196 4.536 4.340 0.000 0.000 0.247 443 Q C -2.338 173.719 176.000 0.095 0.000 1.028 443 Q CA -1.751 54.105 55.803 0.088 0.000 0.910 443 Q CB 0.112 28.905 28.738 0.092 0.000 1.276 443 Q HN 0.248 nan 8.270 nan 0.000 0.489 444 P HA -0.107 nan 4.420 nan 0.000 0.266 444 P C -0.927 176.412 177.300 0.065 0.000 1.193 444 P CA 0.331 63.454 63.100 0.039 0.000 0.770 444 P CB 0.566 32.278 31.700 0.020 0.000 0.836 445 S N 1.655 117.377 115.700 0.036 0.000 2.523 445 S HA 0.119 4.589 4.470 0.000 0.000 0.275 445 S C -0.189 174.431 174.600 0.032 0.000 1.281 445 S CA -0.483 57.736 58.200 0.032 0.000 1.050 445 S CB -0.148 63.020 63.200 -0.053 0.000 0.937 445 S HN 0.360 nan 8.310 nan 0.000 0.492 446 E N 3.865 124.103 120.200 0.064 0.000 2.115 446 E HA 0.307 4.657 4.350 0.000 0.000 0.282 446 E C -1.405 175.292 176.600 0.161 0.000 0.987 446 E CA -0.496 55.959 56.400 0.090 0.000 0.797 446 E CB 0.519 30.256 29.700 0.061 0.000 1.086 446 E HN 0.536 nan 8.360 nan 0.000 0.397 447 F N 7.839 127.779 119.950 -0.016 0.000 2.388 447 F HA 0.413 4.940 4.527 0.000 0.000 0.358 447 F C -2.181 173.646 175.800 0.046 0.000 1.122 447 F CA -3.377 54.623 58.000 -0.001 0.000 1.056 447 F CB 1.379 40.363 39.000 -0.027 0.000 1.155 447 F HN 0.323 nan 8.300 nan 0.000 0.461 448 P HA -0.002 nan 4.420 nan 0.000 0.226 448 P C 0.853 177.874 177.300 -0.466 0.000 1.783 448 P CA 0.494 63.456 63.100 -0.229 0.000 0.980 448 P CB -0.569 31.069 31.700 -0.104 0.000 1.967 449 H N 2.373 120.969 119.070 -0.791 0.000 2.265 449 H HA -0.158 4.398 4.556 0.000 0.000 0.295 449 H C 1.937 177.055 175.328 -0.351 0.000 1.084 449 H CA 1.640 57.201 56.048 -0.811 0.000 1.261 449 H CB 0.240 29.718 29.762 -0.472 0.000 1.360 449 H HN 0.144 nan 8.280 nan 0.000 0.487 450 R N 0.781 121.134 120.500 -0.244 0.000 2.092 450 R HA -0.107 4.233 4.340 0.000 0.000 0.231 450 R C 2.644 178.841 176.300 -0.172 0.000 1.119 450 R CA 1.254 57.224 56.100 -0.216 0.000 0.970 450 R CB -0.060 30.184 30.300 -0.094 0.000 0.864 450 R HN 0.276 nan 8.270 nan 0.000 0.440 451 K N 0.544 120.855 120.400 -0.148 0.000 2.032 451 K HA -0.170 4.151 4.320 0.000 0.000 0.209 451 K C 2.020 178.552 176.600 -0.114 0.000 1.048 451 K CA 1.635 57.856 56.287 -0.109 0.000 0.927 451 K CB -0.122 32.323 32.500 -0.092 0.000 0.712 451 K HN 0.168 nan 8.250 nan 0.000 0.441 452 I N 0.546 121.018 120.570 -0.162 0.000 2.179 452 I HA -0.280 3.890 4.170 0.000 0.000 0.242 452 I C 2.200 178.262 176.117 -0.093 0.000 1.088 452 I CA 0.921 62.154 61.300 -0.112 0.000 1.357 452 I CB -0.175 37.761 38.000 -0.108 0.000 1.051 452 I HN -0.040 nan 8.210 nan 0.000 0.409 453 V N 0.863 120.686 119.914 -0.151 0.000 2.392 453 V HA -0.309 3.811 4.120 0.000 0.000 0.249 453 V C 2.351 178.409 176.094 -0.060 0.000 1.059 453 V CA 1.883 64.118 62.300 -0.108 0.000 1.051 453 V CB -0.837 30.892 31.823 -0.157 0.000 0.658 453 V HN 0.416 nan 8.190 nan 0.000 0.455 454 K N -0.125 120.236 120.400 -0.065 0.000 2.057 454 K HA -0.109 4.211 4.320 0.000 0.000 0.206 454 K C 2.229 178.815 176.600 -0.023 0.000 1.050 454 K CA 1.747 58.012 56.287 -0.036 0.000 0.935 454 K CB -0.503 31.975 32.500 -0.036 0.000 0.715 454 K HN 0.456 nan 8.250 nan 0.000 0.439 455 T N 2.033 116.570 114.554 -0.028 0.000 2.759 455 T HA -0.118 4.232 4.350 0.000 0.000 0.269 455 T C 1.842 176.542 174.700 0.001 0.000 1.042 455 T CA 1.045 63.136 62.100 -0.014 0.000 1.140 455 T CB -0.197 68.660 68.868 -0.017 0.000 0.864 455 T HN 0.087 nan 8.240 nan 0.000 0.455 456 L N 0.081 121.305 121.223 0.002 0.000 2.046 456 L HA -0.035 4.305 4.340 0.000 0.000 0.208 456 L C 2.427 179.317 176.870 0.032 0.000 1.077 456 L CA 1.223 56.076 54.840 0.022 0.000 0.747 456 L CB -0.458 41.613 42.059 0.019 0.000 0.896 456 L HN 0.269 nan 8.230 nan 0.000 0.432 457 I N -0.587 119.996 120.570 0.022 0.000 2.202 457 I HA -0.287 3.883 4.170 0.000 0.000 0.242 457 I C 2.756 178.888 176.117 0.025 0.000 1.091 457 I CA 1.132 62.450 61.300 0.030 0.000 1.368 457 I CB -0.450 37.561 38.000 0.017 0.000 1.058 457 I HN 0.209 nan 8.210 nan 0.000 0.410 458 A N 0.935 123.762 122.820 0.013 0.000 1.908 458 A HA -0.158 4.162 4.320 0.000 0.000 0.218 458 A C 2.436 180.028 177.584 0.012 0.000 1.181 458 A CA 1.990 54.032 52.037 0.008 0.000 0.627 458 A CB -1.489 17.511 19.000 0.000 0.000 0.818 458 A HN 0.468 nan 8.150 nan 0.000 0.445 459 G N -0.111 108.699 108.800 0.017 0.000 2.442 459 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 459 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 459 G C 1.501 176.417 174.900 0.027 0.000 1.141 459 G CA 1.105 46.217 45.100 0.021 0.000 0.763 459 G HN 0.490 nan 8.290 nan 0.000 0.554 460 I N 1.046 121.640 120.570 0.041 0.000 2.361 460 I HA 0.012 4.182 4.170 0.000 0.000 0.251 460 I C 2.318 178.449 176.117 0.022 0.000 1.133 460 I CA 0.652 61.981 61.300 0.049 0.000 1.413 460 I CB -0.568 37.487 38.000 0.092 0.000 1.073 460 I HN 0.405 nan 8.210 nan 0.000 0.424 461 G N 1.328 110.138 108.800 0.017 0.000 2.634 461 G HA2 -0.379 3.581 3.960 0.000 0.000 0.309 461 G HA3 -0.379 3.581 3.960 0.000 0.000 0.309 461 G C 0.486 175.387 174.900 0.001 0.000 1.265 461 G CA 0.681 45.784 45.100 0.005 0.000 0.998 461 G HN 0.483 nan 8.290 nan 0.000 0.551 462 E N 1.081 121.275 120.200 -0.010 0.000 2.444 462 E HA 0.172 4.522 4.350 0.000 0.000 0.191 462 E C 0.458 177.041 176.600 -0.028 0.000 1.041 462 E CA 0.082 56.472 56.400 -0.017 0.000 0.883 462 E CB 0.227 29.915 29.700 -0.019 0.000 1.024 462 E HN 0.474 nan 8.360 nan 0.000 0.470 463 D N 1.409 121.791 120.400 -0.031 0.000 2.581 463 D HA -0.105 4.535 4.640 0.000 0.000 0.238 463 D C 0.564 176.825 176.300 -0.065 0.000 1.145 463 D CA 0.573 54.541 54.000 -0.053 0.000 0.866 463 D CB 0.863 41.630 40.800 -0.055 0.000 1.151 463 D HN -0.057 nan 8.370 nan 0.000 0.500 464 K N 3.111 123.464 120.400 -0.078 0.000 2.243 464 K HA 0.053 4.373 4.320 0.000 0.000 0.201 464 K C 1.866 178.427 176.600 -0.064 0.000 1.051 464 K CA 0.280 56.526 56.287 -0.068 0.000 0.970 464 K CB 0.107 32.564 32.500 -0.072 0.000 0.755 464 K HN 0.439 nan 8.250 nan 0.000 0.465 465 L N 0.052 121.208 121.223 -0.112 0.000 1.976 465 L HA -0.207 4.133 4.340 0.000 0.000 0.209 465 L C 2.333 179.127 176.870 -0.127 0.000 1.071 465 L CA 1.473 56.240 54.840 -0.122 0.000 0.746 465 L CB -0.536 41.325 42.059 -0.329 0.000 0.890 465 L HN 0.219 nan 8.230 nan 0.000 0.432 466 A N -0.212 122.442 122.820 -0.277 0.000 1.927 466 A HA -0.307 4.013 4.320 0.000 0.000 0.220 466 A C 2.411 179.771 177.584 -0.373 0.000 1.185 466 A CA 2.193 53.885 52.037 -0.574 0.000 0.639 466 A CB -0.893 17.951 19.000 -0.259 0.000 0.820 466 A HN 0.506 nan 8.150 nan 0.000 0.451 467 A N -1.616 121.130 122.820 -0.123 0.000 1.969 467 A HA -0.007 4.313 4.320 0.000 0.000 0.218 467 A C 2.256 179.828 177.584 -0.021 0.000 1.169 467 A CA 2.150 54.166 52.037 -0.036 0.000 0.635 467 A CB -0.868 18.118 19.000 -0.023 0.000 0.810 467 A HN 0.456 nan 8.150 nan 0.000 0.445 468 T N -1.462 113.083 114.554 -0.016 0.000 2.976 468 T HA 0.094 4.444 4.350 0.000 0.000 0.257 468 T C 1.246 175.885 174.700 -0.102 0.000 1.051 468 T CA 0.936 62.999 62.100 -0.062 0.000 1.141 468 T CB -0.263 68.555 68.868 -0.085 0.000 0.881 468 T HN 0.387 nan 8.240 nan 0.000 0.461 469 F N 0.606 120.499 119.950 -0.094 0.000 2.698 469 F HA 0.212 4.739 4.527 0.000 0.000 0.295 469 F C 1.095 176.967 175.800 0.119 0.000 1.124 469 F CA -0.142 57.855 58.000 -0.005 0.000 1.426 469 F CB -0.245 38.743 39.000 -0.019 0.000 1.120 469 F HN 0.238 nan 8.300 nan 0.000 0.583 470 H N 1.753 120.939 119.070 0.193 0.000 3.092 470 H HA 0.164 4.720 4.556 0.000 0.000 0.263 470 H C 1.545 176.903 175.328 0.050 0.000 1.611 470 H CA -0.292 55.828 56.048 0.119 0.000 1.457 470 H CB 0.021 29.841 29.762 0.096 0.000 1.731 470 H HN 0.330 nan 8.280 nan 0.000 0.532 471 I N -1.453 119.211 120.570 0.157 0.000 3.419 471 I HA 0.164 4.334 4.170 0.000 0.000 0.286 471 I C 0.210 176.341 176.117 0.024 0.000 1.268 471 I CA 0.402 61.739 61.300 0.062 0.000 1.414 471 I CB 0.288 38.314 38.000 0.044 0.000 1.074 471 I HN 0.254 nan 8.210 nan 0.000 0.457 472 E N 1.419 121.629 120.200 0.017 0.000 2.207 472 E HA 0.313 4.663 4.350 0.000 0.000 0.270 472 E C 0.202 176.718 176.600 -0.141 0.000 0.927 472 E CA -0.820 55.555 56.400 -0.041 0.000 0.799 472 E CB 1.821 31.520 29.700 -0.002 0.000 1.172 472 E HN -0.001 nan 8.360 nan 0.000 0.404 473 K N 1.154 121.375 120.400 -0.298 0.000 2.089 473 K HA -0.163 4.157 4.320 0.000 0.000 0.210 473 K C 1.534 177.679 176.600 -0.759 0.000 1.048 473 K CA 1.653 57.545 56.287 -0.659 0.000 0.926 473 K CB -0.264 31.559 32.500 -1.128 0.000 0.714 473 K HN 0.681 nan 8.250 nan 0.000 0.448 474 G N 0.200 108.732 108.800 -0.447 0.000 3.141 474 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 474 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 474 G C 1.182 176.120 174.900 0.064 0.000 1.170 474 G CA 0.059 45.197 45.100 0.063 0.000 0.769 474 G HN 0.143 nan 8.290 nan 0.000 0.546 475 T N 1.609 116.150 114.554 -0.021 0.000 2.635 475 T HA -0.153 4.197 4.350 0.000 0.000 0.267 475 T C 2.398 177.060 174.700 -0.062 0.000 1.040 475 T CA 0.923 63.013 62.100 -0.017 0.000 1.156 475 T CB -0.231 68.626 68.868 -0.018 0.000 0.863 475 T HN 0.215 nan 8.240 nan 0.000 0.430 476 L N 0.655 121.810 121.223 -0.112 0.000 2.081 476 L HA -0.169 4.171 4.340 0.000 0.000 0.212 476 L C 2.894 179.778 176.870 0.023 0.000 1.080 476 L CA 0.982 55.757 54.840 -0.109 0.000 0.754 476 L CB -0.867 41.146 42.059 -0.076 0.000 0.893 476 L HN 0.442 nan 8.230 nan 0.000 0.433 477 C N -0.684 118.688 119.300 0.119 0.000 2.425 477 C HA -0.176 4.284 4.460 0.000 0.000 0.277 477 C C 2.610 177.765 174.990 0.275 0.000 1.280 477 C CA 0.437 59.610 59.018 0.259 0.000 1.744 477 C CB -1.023 26.915 27.740 0.329 0.000 1.989 477 C HN 0.540 nan 8.230 nan 0.000 0.491 478 Q N 0.608 120.524 119.800 0.193 0.000 2.500 478 Q HA -0.004 4.336 4.340 0.000 0.000 0.213 478 Q C 2.287 178.391 176.000 0.174 0.000 0.974 478 Q CA 0.971 56.896 55.803 0.203 0.000 0.918 478 Q CB -0.278 28.549 28.738 0.149 0.000 0.980 478 Q HN 0.831 nan 8.270 nan 0.000 0.505 479 G N -0.303 108.556 108.800 0.099 0.000 2.470 479 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 479 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 479 G C 1.162 176.128 174.900 0.109 0.000 1.121 479 G CA 0.959 46.108 45.100 0.081 0.000 0.766 479 G HN 0.392 nan 8.290 nan 0.000 0.553 480 C N -1.480 117.839 119.300 0.030 0.000 2.553 480 C HA 0.293 4.753 4.460 0.000 0.000 0.447 480 C C 0.902 175.863 174.990 -0.048 0.000 1.351 480 C CA -0.751 58.169 59.018 -0.163 0.000 2.354 480 C CB -0.370 27.180 27.740 -0.317 0.000 2.905 480 C HN 0.404 nan 8.230 nan 0.000 0.554 481 H N 2.739 121.926 119.070 0.194 0.000 3.220 481 H HA 0.114 4.670 4.556 0.000 0.000 0.225 481 H C 0.457 175.970 175.328 0.307 0.000 1.869 481 H CA 0.392 56.580 56.048 0.235 0.000 1.428 481 H CB -0.953 28.923 29.762 0.189 0.000 1.792 481 H HN 0.757 nan 8.280 nan 0.000 0.595 482 H N -0.540 118.696 119.070 0.277 0.000 2.508 482 H HA 0.162 4.718 4.556 0.000 0.000 0.358 482 H C 0.393 175.800 175.328 0.133 0.000 1.212 482 H CA -0.874 55.284 56.048 0.183 0.000 1.356 482 H CB 0.867 30.704 29.762 0.125 0.000 1.525 482 H HN 0.145 nan 8.280 nan 0.000 0.578 483 N N -0.673 118.010 118.700 -0.029 0.000 2.741 483 N HA -0.219 4.521 4.740 0.000 0.000 0.251 483 N C -0.953 174.544 175.510 -0.022 0.000 1.112 483 N CA 1.365 54.338 53.050 -0.130 0.000 0.750 483 N CB -1.430 36.850 38.487 -0.345 0.000 1.119 483 N HN 0.829 nan 8.380 nan 0.000 0.561 484 S N -1.955 113.778 115.700 0.055 0.000 2.627 484 S HA 0.805 5.275 4.470 0.000 0.000 0.283 484 S C -2.987 171.658 174.600 0.074 0.000 1.127 484 S CA -1.239 56.997 58.200 0.060 0.000 0.863 484 S CB 3.119 66.366 63.200 0.078 0.000 1.121 484 S HN -0.159 nan 8.310 nan 0.000 0.479 485 P HA 0.312 nan 4.420 nan 0.000 0.269 485 P C -0.777 176.581 177.300 0.097 0.000 1.217 485 P CA -0.214 62.927 63.100 0.069 0.000 0.783 485 P CB 0.170 31.903 31.700 0.055 0.000 0.898 486 A N 1.710 124.598 122.820 0.115 0.000 2.475 486 A HA 0.376 4.696 4.320 0.000 0.000 0.293 486 A C 0.496 178.211 177.584 0.217 0.000 1.252 486 A CA 0.626 52.762 52.037 0.165 0.000 0.920 486 A CB -0.848 18.235 19.000 0.139 0.000 1.125 486 A HN 0.396 nan 8.150 nan 0.000 0.528 487 S N 1.406 117.217 115.700 0.186 0.000 2.634 487 S HA 0.601 5.071 4.470 0.000 0.000 0.296 487 S C 0.708 175.249 174.600 -0.097 0.000 1.104 487 S CA -0.618 57.630 58.200 0.079 0.000 0.920 487 S CB 1.143 64.343 63.200 -0.000 0.000 1.111 487 S HN 0.605 nan 8.310 nan 0.000 0.493 488 L N 1.574 122.553 121.223 -0.406 0.000 2.509 488 L HA 0.165 4.505 4.340 0.000 0.000 0.222 488 L C 0.656 177.359 176.870 -0.278 0.000 1.123 488 L CA 0.709 55.201 54.840 -0.580 0.000 0.856 488 L CB 0.180 41.782 42.059 -0.763 0.000 0.985 488 L HN 0.797 nan 8.230 nan 0.000 0.456 489 T N -2.167 112.275 114.554 -0.188 0.000 3.444 489 T HA 0.373 4.723 4.350 0.000 0.000 0.265 489 T C -2.291 172.341 174.700 -0.113 0.000 1.537 489 T CA -1.467 60.555 62.100 -0.131 0.000 1.530 489 T CB 0.087 68.901 68.868 -0.091 0.000 0.958 489 T HN -0.110 nan 8.240 nan 0.000 0.684 490 P HA 0.366 nan 4.420 nan 0.000 0.272 490 P C -2.416 174.842 177.300 -0.070 0.000 1.230 490 P CA -1.132 61.874 63.100 -0.156 0.000 0.788 490 P CB 0.073 31.508 31.700 -0.442 0.000 0.949 491 P HA 0.254 nan 4.420 nan 0.000 0.277 491 P C -0.361 177.002 177.300 0.105 0.000 1.240 491 P CA -0.379 62.751 63.100 0.050 0.000 0.798 491 P CB 0.750 32.484 31.700 0.056 0.000 0.979 492 K N 0.504 120.959 120.400 0.093 0.000 2.469 492 K HA 0.029 4.349 4.320 0.000 0.000 0.274 492 K C 1.269 177.957 176.600 0.147 0.000 0.983 492 K CA -0.158 56.204 56.287 0.125 0.000 0.974 492 K CB -0.031 32.526 32.500 0.094 0.000 0.913 492 K HN 0.416 nan 8.250 nan 0.000 0.493 493 C N 1.932 121.332 119.300 0.167 0.000 2.413 493 C HA -0.192 4.268 4.460 0.000 0.000 0.277 493 C C 2.550 177.623 174.990 0.138 0.000 1.265 493 C CA 1.036 60.147 59.018 0.154 0.000 1.752 493 C CB -1.176 26.541 27.740 -0.038 0.000 1.998 493 C HN 0.959 nan 8.230 nan 0.000 0.489 494 A N 1.911 124.780 122.820 0.082 0.000 1.997 494 A HA -0.233 4.087 4.320 0.000 0.000 0.221 494 A C 2.297 179.910 177.584 0.049 0.000 1.172 494 A CA 2.501 54.575 52.037 0.062 0.000 0.645 494 A CB -0.933 18.105 19.000 0.064 0.000 0.813 494 A HN 0.790 nan 8.150 nan 0.000 0.454 495 S N -1.752 113.979 115.700 0.053 0.000 2.419 495 S HA -0.188 4.282 4.470 0.000 0.000 0.235 495 S C 1.538 176.130 174.600 -0.014 0.000 1.019 495 S CA 1.530 59.745 58.200 0.024 0.000 0.982 495 S CB -0.906 62.314 63.200 0.032 0.000 0.789 495 S HN 0.626 nan 8.310 nan 0.000 0.490 496 C N -0.197 119.080 119.300 -0.038 0.000 3.449 496 C HA 0.405 4.865 4.460 0.000 0.000 0.404 496 C C 0.465 175.274 174.990 -0.302 0.000 1.383 496 C CA -0.684 58.226 59.018 -0.180 0.000 1.936 496 C CB -0.543 27.037 27.740 -0.266 0.000 2.738 496 C HN 0.580 nan 8.230 nan 0.000 0.663 497 H N 1.161 120.213 119.070 -0.030 0.000 2.476 497 H HA 0.503 5.059 4.556 0.000 0.000 0.328 497 H C 0.581 175.871 175.328 -0.063 0.000 1.073 497 H CA 1.142 57.156 56.048 -0.057 0.000 1.229 497 H CB 1.123 30.822 29.762 -0.105 0.000 1.432 497 H HN 0.502 nan 8.280 nan 0.000 0.477 498 G N 2.010 110.836 108.800 0.045 0.000 2.712 498 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 498 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 498 G C -0.840 174.062 174.900 0.003 0.000 1.321 498 G CA -0.354 44.755 45.100 0.016 0.000 0.813 498 G HN 0.707 nan 8.290 nan 0.000 0.599 507 D N 1.052 121.451 120.400 -0.002 0.000 2.435 507 D HA -0.169 4.471 4.640 0.000 0.000 0.206 507 D C 1.089 177.403 176.300 0.023 0.000 1.055 507 D CA 1.007 55.010 54.000 0.006 0.000 0.908 507 D CB -0.527 40.272 40.800 -0.003 0.000 1.151 507 D HN 0.500 nan 8.370 nan 0.000 0.479 508 R N 1.629 122.140 120.500 0.018 0.000 2.466 508 R HA 0.003 4.343 4.340 0.000 0.000 0.280 508 R C -2.013 174.351 176.300 0.107 0.000 0.926 508 R CA -0.557 55.581 56.100 0.063 0.000 1.127 508 R CB -0.279 29.989 30.300 -0.054 0.000 0.871 508 R HN 0.343 nan 8.270 nan 0.000 0.421 509 P HA -0.001 nan 4.420 nan 0.000 0.271 509 P C 0.119 177.480 177.300 0.102 0.000 1.233 509 P CA -0.159 63.000 63.100 0.098 0.000 0.789 509 P CB 0.489 32.219 31.700 0.050 0.000 0.951 510 G N 0.273 109.092 108.800 0.031 0.000 2.716 510 G HA2 0.055 4.015 3.960 0.000 0.000 0.251 510 G HA3 0.055 4.015 3.960 0.000 0.000 0.251 510 G C 0.752 175.623 174.900 -0.048 0.000 1.224 510 G CA -0.372 44.731 45.100 0.006 0.000 0.891 510 G HN 0.516 nan 8.290 nan 0.000 0.561 511 L N -0.124 121.051 121.223 -0.080 0.000 2.072 511 L HA 0.037 4.377 4.340 0.000 0.000 0.205 511 L C 2.709 179.397 176.870 -0.304 0.000 1.079 511 L CA 2.036 56.738 54.840 -0.229 0.000 0.752 511 L CB -0.508 41.467 42.059 -0.141 0.000 0.906 511 L HN 0.679 nan 8.230 nan 0.000 0.436 512 K N -0.283 120.040 120.400 -0.128 0.000 2.032 512 K HA -0.178 4.143 4.320 0.000 0.000 0.209 512 K C 1.900 178.370 176.600 -0.218 0.000 1.048 512 K CA 1.562 57.769 56.287 -0.134 0.000 0.927 512 K CB -0.231 32.181 32.500 -0.148 0.000 0.712 512 K HN 0.404 nan 8.250 nan 0.000 0.441 513 A N 0.992 123.726 122.820 -0.143 0.000 1.933 513 A HA -0.074 4.246 4.320 0.000 0.000 0.218 513 A C 2.309 179.834 177.584 -0.099 0.000 1.175 513 A CA 1.907 53.898 52.037 -0.076 0.000 0.628 513 A CB -0.589 18.392 19.000 -0.032 0.000 0.814 513 A HN 0.500 nan 8.150 nan 0.000 0.444 514 A N -1.545 121.141 122.820 -0.223 0.000 1.968 514 A HA 0.000 4.320 4.320 0.000 0.000 0.217 514 A C 2.059 179.451 177.584 -0.320 0.000 1.169 514 A CA 1.237 53.064 52.037 -0.349 0.000 0.638 514 A CB -0.698 17.884 19.000 -0.696 0.000 0.812 514 A HN 0.635 nan 8.150 nan 0.000 0.446 515 Y N -0.986 119.191 120.300 -0.205 0.000 2.133 515 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 515 Y C 2.589 178.430 175.900 -0.098 0.000 1.134 515 Y CA 1.682 59.665 58.100 -0.196 0.000 1.133 515 Y CB -0.416 37.941 38.460 -0.172 0.000 0.987 515 Y HN 0.448 nan 8.280 nan 0.000 0.502 516 H N -0.739 118.330 119.070 -0.001 0.000 2.387 516 H HA -0.219 4.337 4.556 0.000 0.000 0.299 516 H C 2.213 177.477 175.328 -0.106 0.000 1.090 516 H CA 1.180 57.193 56.048 -0.058 0.000 1.332 516 H CB 0.078 29.826 29.762 -0.023 0.000 1.386 516 H HN 0.404 nan 8.280 nan 0.000 0.516 517 Q N 0.853 120.666 119.800 0.022 0.000 2.172 517 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 517 Q C 2.337 178.263 176.000 -0.123 0.000 0.964 517 Q CA 1.139 56.925 55.803 -0.028 0.000 0.855 517 Q CB 0.241 28.982 28.738 0.005 0.000 0.918 517 Q HN 0.490 nan 8.270 nan 0.000 0.444 518 Q N -0.421 119.240 119.800 -0.232 0.000 2.020 518 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 518 Q C 2.195 177.946 176.000 -0.414 0.000 0.974 518 Q CA 1.855 57.376 55.803 -0.471 0.000 0.829 518 Q CB -0.157 28.208 28.738 -0.623 0.000 0.894 518 Q HN 0.516 nan 8.270 nan 0.000 0.433 519 C N 0.622 119.707 119.300 -0.357 0.000 2.418 519 C HA -0.155 4.305 4.460 0.000 0.000 0.280 519 C C 2.744 177.383 174.990 -0.586 0.000 1.223 519 C CA 1.070 59.798 59.018 -0.482 0.000 1.736 519 C CB -1.071 26.449 27.740 -0.366 0.000 2.056 519 C HN 0.634 nan 8.230 nan 0.000 0.459 520 M N 1.032 120.433 119.600 -0.332 0.000 2.117 520 M HA -0.058 4.422 4.480 0.000 0.000 0.262 520 M C 2.419 178.633 176.300 -0.143 0.000 1.065 520 M CA 2.057 57.230 55.300 -0.210 0.000 1.114 520 M CB -0.896 31.619 32.600 -0.141 0.000 1.361 520 M HN 0.654 nan 8.290 nan 0.000 0.408 521 G N -0.484 108.231 108.800 -0.143 0.000 2.418 521 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 521 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 521 G C 1.698 176.563 174.900 -0.058 0.000 1.158 521 G CA 1.002 46.059 45.100 -0.073 0.000 0.771 521 G HN 0.541 nan 8.290 nan 0.000 0.545 522 C N 0.375 119.597 119.300 -0.129 0.000 2.436 522 C HA -0.036 4.424 4.460 0.000 0.000 0.277 522 C C 2.571 177.594 174.990 0.054 0.000 1.241 522 C CA 1.482 60.463 59.018 -0.061 0.000 1.721 522 C CB -1.397 26.270 27.740 -0.121 0.000 2.043 522 C HN 0.654 nan 8.230 nan 0.000 0.472 523 H N -0.484 118.561 119.070 -0.042 0.000 2.390 523 H HA -0.174 4.382 4.556 0.000 0.000 0.298 523 H C 1.755 177.068 175.328 -0.025 0.000 1.106 523 H CA 1.646 57.674 56.048 -0.034 0.000 1.297 523 H CB -0.067 29.666 29.762 -0.049 0.000 1.375 523 H HN 0.526 nan 8.280 nan 0.000 0.509 524 D N 0.059 120.514 120.400 0.092 0.000 2.183 524 D HA -0.045 4.595 4.640 0.000 0.000 0.203 524 D C 2.031 178.356 176.300 0.042 0.000 0.969 524 D CA 0.789 54.818 54.000 0.049 0.000 0.842 524 D CB 0.074 40.889 40.800 0.027 0.000 0.957 524 D HN 0.301 nan 8.370 nan 0.000 0.484 525 R N -0.719 119.809 120.500 0.046 0.000 2.210 525 R HA 0.241 4.581 4.340 0.000 0.000 0.203 525 R C 1.853 178.182 176.300 0.047 0.000 1.010 525 R CA 0.282 56.410 56.100 0.046 0.000 1.008 525 R CB 0.274 30.606 30.300 0.053 0.000 0.923 525 R HN 0.141 nan 8.270 nan 0.000 0.469 526 M N 0.018 119.650 119.600 0.053 0.000 2.428 526 M HA 0.128 4.608 4.480 0.000 0.000 0.239 526 M C -0.271 176.046 176.300 0.029 0.000 1.121 526 M CA 0.331 55.659 55.300 0.046 0.000 1.019 526 M CB 0.509 33.143 32.600 0.058 0.000 1.485 526 M HN -0.157 nan 8.290 nan 0.000 0.484 527 K N 1.352 121.768 120.400 0.028 0.000 3.150 527 K HA -0.134 4.186 4.320 0.000 0.000 0.267 527 K C -0.932 175.663 176.600 -0.008 0.000 1.028 527 K CA 0.223 56.517 56.287 0.011 0.000 0.753 527 K CB -1.415 31.090 32.500 0.007 0.000 1.288 527 K HN 0.205 nan 8.250 nan 0.000 0.473 528 I N 1.512 122.072 120.570 -0.016 0.000 2.347 528 I HA -0.001 4.169 4.170 0.000 0.000 0.294 528 I C 1.722 177.782 176.117 -0.094 0.000 1.090 528 I CA 0.343 61.595 61.300 -0.081 0.000 1.314 528 I CB 0.936 38.837 38.000 -0.164 0.000 1.423 528 I HN 0.250 nan 8.210 nan 0.000 0.503 529 E N 5.257 125.411 120.200 -0.076 0.000 2.208 529 E HA -0.125 4.225 4.350 0.000 0.000 0.193 529 E C 1.626 178.165 176.600 -0.101 0.000 0.988 529 E CA 0.677 57.036 56.400 -0.069 0.000 0.828 529 E CB 0.383 30.054 29.700 -0.048 0.000 0.763 529 E HN 0.446 nan 8.360 nan 0.000 0.478 530 K N 0.454 120.775 120.400 -0.133 0.000 1.988 530 K HA -0.181 4.139 4.320 0.000 0.000 0.231 530 K C -1.335 175.184 176.600 -0.136 0.000 1.044 530 K CA 1.463 57.668 56.287 -0.137 0.000 1.013 530 K CB -1.713 30.691 32.500 -0.160 0.000 0.736 530 K HN 0.253 nan 8.250 nan 0.000 0.446 531 P HA 0.240 nan 4.420 nan 0.000 0.292 531 P C -1.306 175.929 177.300 -0.108 0.000 1.326 531 P CA -0.130 62.889 63.100 -0.135 0.000 0.787 531 P CB 1.475 33.103 31.700 -0.121 0.000 0.903 532 A N 3.721 126.499 122.820 -0.070 0.000 2.462 532 A HA 0.100 4.421 4.320 0.000 0.000 0.243 532 A C 1.329 178.887 177.584 -0.044 0.000 1.076 532 A CA -0.360 51.649 52.037 -0.047 0.000 0.773 532 A CB -0.089 18.888 19.000 -0.039 0.000 1.010 532 A HN 0.510 nan 8.150 nan 0.000 0.493 533 N N 0.978 119.658 118.700 -0.033 0.000 2.443 533 N HA -0.127 4.613 4.740 0.000 0.000 0.184 533 N C 1.569 177.027 175.510 -0.087 0.000 1.037 533 N CA 1.848 54.858 53.050 -0.066 0.000 0.896 533 N CB -0.286 38.167 38.487 -0.056 0.000 0.959 533 N HN 0.853 nan 8.380 nan 0.000 0.442 534 T N -3.052 111.469 114.554 -0.056 0.000 3.081 534 T HA 0.318 4.668 4.350 0.000 0.000 0.250 534 T C 0.918 175.596 174.700 -0.037 0.000 1.100 534 T CA -0.154 61.921 62.100 -0.042 0.000 1.038 534 T CB 0.083 68.939 68.868 -0.020 0.000 0.962 534 T HN 0.113 nan 8.240 nan 0.000 0.516 535 A N 0.922 123.711 122.820 -0.052 0.000 3.004 535 A HA 0.483 4.803 4.320 0.000 0.000 0.286 535 A C 1.704 179.248 177.584 -0.066 0.000 1.632 535 A CA -0.639 51.374 52.037 -0.041 0.000 1.339 535 A CB -1.533 17.442 19.000 -0.042 0.000 1.136 535 A HN 0.610 nan 8.150 nan 0.000 0.577 536 C N 0.422 119.703 119.300 -0.032 0.000 2.398 536 C HA -0.182 4.278 4.460 0.000 0.000 0.276 536 C C 2.530 177.487 174.990 -0.054 0.000 1.222 536 C CA 1.562 60.546 59.018 -0.057 0.000 1.746 536 C CB -1.372 26.393 27.740 0.042 0.000 2.039 536 C HN 0.898 nan 8.230 nan 0.000 0.470 537 V N -0.941 119.021 119.914 0.080 0.000 3.510 537 V HA 0.048 4.168 4.120 0.000 0.000 0.270 537 V C 1.005 177.121 176.094 0.037 0.000 1.201 537 V CA 1.874 64.263 62.300 0.147 0.000 1.166 537 V CB -0.812 31.124 31.823 0.189 0.000 0.825 537 V HN 0.325 nan 8.190 nan 0.000 0.484 538 D N -0.868 119.502 120.400 -0.050 0.000 2.349 538 D HA 0.128 4.768 4.640 0.000 0.000 0.215 538 D C 1.594 177.830 176.300 -0.107 0.000 1.016 538 D CA 0.826 54.789 54.000 -0.060 0.000 0.870 538 D CB 0.269 41.033 40.800 -0.060 0.000 0.917 538 D HN 0.572 nan 8.370 nan 0.000 0.524 539 C N -0.321 118.830 119.300 -0.247 0.000 2.964 539 C HA 0.202 4.662 4.460 0.000 0.000 0.358 539 C C -0.317 174.519 174.990 -0.258 0.000 1.289 539 C CA -0.077 58.760 59.018 -0.302 0.000 1.856 539 C CB -0.501 26.946 27.740 -0.487 0.000 2.488 539 C HN 0.364 nan 8.230 nan 0.000 0.604 540 H N -1.295 117.743 119.070 -0.053 0.000 3.042 540 H HA 0.480 5.036 4.556 0.000 0.000 0.345 540 H C -1.007 174.373 175.328 0.088 0.000 1.052 540 H CA -0.814 55.230 56.048 -0.005 0.000 1.311 540 H CB 0.012 29.751 29.762 -0.038 0.000 1.810 540 H HN -0.057 nan 8.280 nan 0.000 0.505 541 K N 1.290 121.850 120.400 0.267 0.000 2.180 541 K HA 0.111 4.431 4.320 0.000 0.000 0.251 541 K C -0.009 176.761 176.600 0.284 0.000 1.014 541 K CA -0.518 55.907 56.287 0.229 0.000 0.913 541 K CB 1.120 33.695 32.500 0.126 0.000 1.008 541 K HN 0.741 nan 8.250 nan 0.000 0.490 542 E N 1.530 121.843 120.200 0.189 0.000 2.316 542 E HA 0.004 4.354 4.350 0.000 0.000 0.275 542 E C -0.562 176.021 176.600 -0.029 0.000 1.029 542 E CA -0.510 55.914 56.400 0.040 0.000 0.871 542 E CB 0.720 30.409 29.700 -0.018 0.000 1.022 542 E HN 0.140 nan 8.360 nan 0.000 0.418 543 R N 2.425 122.858 120.500 -0.111 0.000 2.438 543 R HA 0.340 4.680 4.340 0.000 0.000 0.287 543 R C -0.891 175.362 176.300 -0.077 0.000 1.077 543 R CA 0.175 56.229 56.100 -0.076 0.000 1.034 543 R CB 0.794 31.038 30.300 -0.094 0.000 0.993 543 R HN 0.536 nan 8.270 nan 0.000 0.459 544 A N 0.000 122.794 122.820 -0.044 0.000 2.254 544 A HA 0.000 4.320 4.320 0.000 0.000 0.244 544 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 544 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 544 A HN 0.000 nan 8.150 nan 0.000 0.486