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 3ij4_1_A DATA FIRST_RESID 46 DATA SEQUENCE VWALCFMGSL ALLALVCTNR IQYYFLYPHV TKLDEVAATR LTFPAVTFcN DATA SEQUENCE LNEFRFSRVT KNDLYHAGEL LALLNNRYEI PDTQTADEKQ LEILQDKANF DATA SEQUENCE RNFKPKPFNM LEFYDRAGHD IREMLLScFF RGEQcSPEDF KVVFTRYGKc DATA SEQUENCE YTFNAGQDGK PRLITMKGGT GNGLEIMLDI QQDEYLPVWG ETDETSFEAG DATA SEQUENCE IKVQIHSQDE PPLIDQLGFG VAPGFQTFVS CQEQRLIYLP PPWGDcKATT DATA SEQUENCE GDSEFYDTYS ITAcRIDcET RYLVENcNcR MVHMPGDAPY cTPEQYKEcA DATA SEQUENCE DPALDFLVEK DNEYcVcEMP cNVTRYGKEL SMVKIPSKAS AKYLAKKYNK DATA SEQUENCE SEQYIGENIL VLDIFFEALN YETIEQKKAY EVAGLLGDIG GQMGLFIGAS DATA SEQUENCE ILTVLE 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 46 V HA 0.000 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.212 176.094 0.197 0.000 1.182 46 V CA 0.000 62.382 62.300 0.136 0.000 1.235 46 V CB 0.000 31.912 31.823 0.149 0.000 1.184 47 W N 2.204 123.504 121.300 0.001 0.000 2.666 47 W HA 0.616 5.328 4.660 0.088 0.000 0.445 47 W C 0.430 176.955 176.519 0.011 0.000 0.693 47 W CA 0.702 58.051 57.345 0.006 0.000 2.192 47 W CB 0.863 30.318 29.460 -0.008 0.000 1.086 47 W HN 0.624 nan 8.180 nan 0.000 0.747 48 A N 0.618 123.435 122.820 -0.006 0.000 2.671 48 A HA 0.063 4.436 4.320 0.088 0.000 0.265 48 A C 1.048 178.652 177.584 0.033 0.000 1.148 48 A CA -0.236 51.810 52.037 0.015 0.000 0.977 48 A CB -0.206 18.817 19.000 0.038 0.000 1.242 48 A HN 0.258 nan 8.150 nan 0.000 0.591 49 L N 0.535 121.727 121.223 -0.050 0.000 2.072 49 L HA -0.055 4.338 4.340 0.088 0.000 0.205 49 L C 2.156 178.986 176.870 -0.067 0.000 1.079 49 L CA 2.689 57.500 54.840 -0.047 0.000 0.752 49 L CB -0.202 41.819 42.059 -0.063 0.000 0.906 49 L HN 0.655 nan 8.230 nan 0.000 0.436 50 C N -2.493 116.726 119.300 -0.134 0.000 2.693 50 C HA 0.219 4.731 4.460 0.088 0.000 0.286 50 C C 2.267 177.228 174.990 -0.049 0.000 1.277 50 C CA -0.850 58.093 59.018 -0.125 0.000 1.705 50 C CB -2.185 25.435 27.740 -0.199 0.000 1.879 50 C HN 0.544 nan 8.230 nan 0.000 0.607 51 F N 1.592 121.454 119.950 -0.146 0.000 2.367 51 F HA 0.218 4.798 4.527 0.088 0.000 0.298 51 F C 2.260 178.031 175.800 -0.047 0.000 1.094 51 F CA 1.181 59.136 58.000 -0.073 0.000 1.409 51 F CB -0.009 38.962 39.000 -0.048 0.000 1.064 51 F HN 0.069 nan 8.300 nan 0.000 0.528 52 M N -0.543 118.987 119.600 -0.117 0.000 2.541 52 M HA 0.104 4.637 4.480 0.088 0.000 0.252 52 M C 2.118 178.314 176.300 -0.172 0.000 1.125 52 M CA 0.854 56.039 55.300 -0.191 0.000 1.091 52 M CB -0.407 32.145 32.600 -0.081 0.000 1.420 52 M HN 0.281 nan 8.290 nan 0.000 0.486 53 G N -0.485 108.233 108.800 -0.136 0.000 2.551 53 G HA2 -0.111 3.902 3.960 0.088 0.000 0.216 53 G HA3 -0.111 3.902 3.960 0.088 0.000 0.216 53 G C 1.503 176.311 174.900 -0.153 0.000 1.137 53 G CA 0.634 45.657 45.100 -0.129 0.000 0.798 53 G HN 0.433 nan 8.290 nan 0.000 0.536 54 S N -0.059 115.543 115.700 -0.163 0.000 2.489 54 S HA 0.079 4.602 4.470 0.088 0.000 0.228 54 S C 2.063 176.447 174.600 -0.359 0.000 0.995 54 S CA 0.262 58.373 58.200 -0.148 0.000 0.934 54 S CB -0.138 63.068 63.200 0.010 0.000 0.771 54 S HN 0.218 nan 8.310 nan 0.000 0.522 55 L N 1.210 122.207 121.223 -0.377 0.000 2.240 55 L HA 0.195 4.588 4.340 0.088 0.000 0.211 55 L C 2.351 179.015 176.870 -0.344 0.000 1.106 55 L CA 1.727 56.341 54.840 -0.377 0.000 0.793 55 L CB -1.559 40.313 42.059 -0.312 0.000 0.927 55 L HN 0.427 nan 8.230 nan 0.000 0.446 56 A N 0.051 122.703 122.820 -0.279 0.000 1.969 56 A HA -0.138 4.235 4.320 0.088 0.000 0.218 56 A C 2.260 179.683 177.584 -0.269 0.000 1.169 56 A CA 1.099 53.002 52.037 -0.224 0.000 0.635 56 A CB -0.458 18.448 19.000 -0.157 0.000 0.810 56 A HN 0.475 nan 8.150 nan 0.000 0.445 57 L N -0.959 120.046 121.223 -0.364 0.000 2.056 57 L HA -0.139 4.253 4.340 0.088 0.000 0.207 57 L C 2.597 179.085 176.870 -0.636 0.000 1.078 57 L CA 1.323 55.914 54.840 -0.415 0.000 0.749 57 L CB -0.382 41.476 42.059 -0.336 0.000 0.901 57 L HN 0.532 nan 8.230 nan 0.000 0.433 58 L N -0.253 120.341 121.223 -1.048 0.000 2.012 58 L HA -0.235 4.157 4.340 0.088 0.000 0.210 58 L C 2.720 179.395 176.870 -0.325 0.000 1.073 58 L CA 1.682 56.043 54.840 -0.798 0.000 0.748 58 L CB -0.313 41.349 42.059 -0.661 0.000 0.891 58 L HN 0.214 nan 8.230 nan 0.000 0.431 59 A N -0.386 122.270 122.820 -0.274 0.000 1.883 59 A HA -0.266 4.107 4.320 0.088 0.000 0.217 59 A C 2.187 179.700 177.584 -0.118 0.000 1.186 59 A CA 2.178 54.119 52.037 -0.160 0.000 0.624 59 A CB -0.989 17.924 19.000 -0.145 0.000 0.822 59 A HN 0.465 nan 8.150 nan 0.000 0.444 60 L N -0.663 120.484 121.223 -0.128 0.000 2.056 60 L HA -0.079 4.314 4.340 0.088 0.000 0.207 60 L C 2.460 179.295 176.870 -0.058 0.000 1.078 60 L CA 1.581 56.371 54.840 -0.083 0.000 0.749 60 L CB -0.264 41.746 42.059 -0.081 0.000 0.901 60 L HN 0.169 nan 8.230 nan 0.000 0.433 61 V N -1.744 118.134 119.914 -0.060 0.000 2.548 61 V HA -0.279 3.894 4.120 0.088 0.000 0.249 61 V C 2.568 178.664 176.094 0.004 0.000 1.055 61 V CA 1.560 63.853 62.300 -0.011 0.000 1.065 61 V CB 0.021 31.869 31.823 0.041 0.000 0.681 61 V HN 0.732 nan 8.190 nan 0.000 0.462 62 C N -0.851 118.444 119.300 -0.009 0.000 2.475 62 C HA -0.093 4.420 4.460 0.088 0.000 0.279 62 C C 2.970 177.970 174.990 0.016 0.000 1.322 62 C CA 1.576 60.603 59.018 0.016 0.000 1.734 62 C CB -0.746 26.994 27.740 0.001 0.000 2.005 62 C HN 0.551 nan 8.230 nan 0.000 0.495 63 T N 1.355 115.904 114.554 -0.008 0.000 3.072 63 T HA -0.080 4.323 4.350 0.088 0.000 0.266 63 T C 1.680 176.389 174.700 0.015 0.000 1.127 63 T CA 1.564 63.662 62.100 -0.003 0.000 1.107 63 T CB -0.665 68.187 68.868 -0.026 0.000 0.910 63 T HN 0.831 nan 8.240 nan 0.000 0.513 64 N N 0.510 119.217 118.700 0.013 0.000 2.409 64 N HA -0.004 4.789 4.740 0.088 0.000 0.174 64 N C 1.741 177.276 175.510 0.042 0.000 1.037 64 N CA 0.385 53.447 53.050 0.020 0.000 0.898 64 N CB -0.303 38.181 38.487 -0.006 0.000 1.010 64 N HN 0.186 nan 8.380 nan 0.000 0.445 65 R N 0.531 121.051 120.500 0.033 0.000 2.189 65 R HA 0.125 4.518 4.340 0.088 0.000 0.218 65 R C 1.834 178.234 176.300 0.165 0.000 1.074 65 R CA 0.255 56.379 56.100 0.041 0.000 0.991 65 R CB -0.372 29.970 30.300 0.069 0.000 0.883 65 R HN 0.374 nan 8.270 nan 0.000 0.457 66 I N 0.291 120.958 120.570 0.162 0.000 3.035 66 I HA -0.122 4.100 4.170 0.088 0.000 0.271 66 I C 1.985 178.279 176.117 0.296 0.000 1.190 66 I CA 0.599 62.034 61.300 0.226 0.000 1.472 66 I CB 0.239 38.330 38.000 0.151 0.000 1.116 66 I HN 0.084 nan 8.210 nan 0.000 0.443 67 Q N -0.479 119.430 119.800 0.181 0.000 2.123 67 Q HA -0.229 4.164 4.340 0.088 0.000 0.199 67 Q C 1.952 178.045 176.000 0.155 0.000 0.966 67 Q CA 1.590 57.482 55.803 0.149 0.000 0.845 67 Q CB -0.165 28.614 28.738 0.069 0.000 0.907 67 Q HN 0.586 nan 8.270 nan 0.000 0.439 68 Y N -0.056 120.243 120.300 -0.000 0.000 2.224 68 Y HA -0.330 4.248 4.550 0.048 0.000 0.289 68 Y C 2.017 177.863 175.900 -0.089 0.000 1.146 68 Y CA 1.685 59.731 58.100 -0.091 0.000 1.182 68 Y CB -0.293 38.036 38.460 -0.218 0.000 0.983 68 Y HN 0.162 nan 8.280 nan 0.000 0.524 69 Y N -0.704 119.552 120.300 -0.073 0.000 2.181 69 Y HA -0.258 4.343 4.550 0.085 0.000 0.288 69 Y C 1.655 177.186 175.900 -0.614 0.000 1.146 69 Y CA 1.952 59.937 58.100 -0.192 0.000 1.164 69 Y CB -0.716 37.732 38.460 -0.019 0.000 0.982 69 Y HN 0.120 nan 8.280 nan 0.000 0.515 70 F N -0.438 119.303 119.950 -0.348 0.000 2.661 70 F HA -0.042 4.540 4.527 0.092 0.000 0.298 70 F C 1.745 177.184 175.800 -0.601 0.000 1.137 70 F CA 0.572 58.183 58.000 -0.648 0.000 1.454 70 F CB -0.152 38.715 39.000 -0.222 0.000 1.103 70 F HN 0.039 nan 8.300 nan 0.000 0.577 71 L N -1.369 119.677 121.223 -0.295 0.000 2.465 71 L HA -0.127 4.266 4.340 0.088 0.000 0.224 71 L C 0.103 176.877 176.870 -0.160 0.000 1.145 71 L CA 0.221 54.953 54.840 -0.181 0.000 0.834 71 L CB -0.700 41.245 42.059 -0.190 0.000 0.944 71 L HN 0.148 nan 8.230 nan 0.000 0.451 72 Y N -1.365 118.726 120.300 -0.349 0.000 3.027 72 Y HA -0.169 4.431 4.550 0.083 0.000 0.195 72 Y C -1.940 173.921 175.900 -0.065 0.000 1.381 72 Y CA -1.016 56.844 58.100 -0.401 0.000 1.015 72 Y CB -2.019 36.029 38.460 -0.686 0.000 1.329 72 Y HN 0.235 nan 8.280 nan 0.000 0.462 73 P HA 0.275 nan 4.420 nan 0.000 0.277 73 P C -0.362 177.012 177.300 0.122 0.000 1.240 73 P CA 0.018 63.065 63.100 -0.088 0.000 0.798 73 P CB 1.204 32.675 31.700 -0.383 0.000 0.979 74 H N -0.583 118.548 119.070 0.102 0.000 2.821 74 H HA 0.701 5.306 4.556 0.081 0.000 0.373 74 H C -0.350 175.008 175.328 0.050 0.000 1.165 74 H CA -1.187 54.902 56.048 0.069 0.000 1.154 74 H CB 0.950 30.747 29.762 0.059 0.000 1.765 74 H HN 0.249 nan 8.280 nan 0.000 0.549 75 V N -0.646 119.372 119.914 0.172 0.000 3.234 75 V HA 0.761 4.934 4.120 0.088 0.000 0.317 75 V C -0.241 175.936 176.094 0.138 0.000 1.147 75 V CA -0.887 61.487 62.300 0.122 0.000 1.037 75 V CB 1.681 33.551 31.823 0.078 0.000 1.148 75 V HN 0.956 nan 8.190 nan 0.000 0.455 76 T N 1.487 116.089 114.554 0.081 0.000 2.829 76 T HA 0.501 4.904 4.350 0.088 0.000 0.280 76 T C -0.593 174.108 174.700 0.002 0.000 0.999 76 T CA -0.492 61.633 62.100 0.040 0.000 0.983 76 T CB 1.363 70.256 68.868 0.043 0.000 0.968 76 T HN 0.881 nan 8.240 nan 0.000 0.446 77 K N 3.699 124.082 120.400 -0.029 0.000 2.404 77 K HA 0.513 4.886 4.320 0.088 0.000 0.257 77 K C -1.159 175.405 176.600 -0.059 0.000 1.026 77 K CA -0.634 55.630 56.287 -0.038 0.000 0.951 77 K CB 0.466 32.940 32.500 -0.043 0.000 1.203 77 K HN 0.514 nan 8.250 nan 0.000 0.446 78 L N 4.372 125.566 121.223 -0.049 0.000 2.272 78 L HA 0.404 4.797 4.340 0.088 0.000 0.289 78 L C -1.248 175.588 176.870 -0.057 0.000 1.032 78 L CA -0.317 54.484 54.840 -0.064 0.000 0.810 78 L CB 0.972 43.001 42.059 -0.050 0.000 1.205 78 L HN 0.634 nan 8.230 nan 0.000 0.422 79 D N 5.222 125.574 120.400 -0.079 0.000 2.469 79 D HA 0.225 4.918 4.640 0.088 0.000 0.251 79 D C -0.799 175.458 176.300 -0.073 0.000 1.173 79 D CA -0.257 53.709 54.000 -0.057 0.000 0.882 79 D CB 1.633 42.410 40.800 -0.038 0.000 1.129 79 D HN 0.518 nan 8.370 nan 0.000 0.549 80 E N 1.247 121.422 120.200 -0.041 0.000 2.194 80 E HA 0.399 4.801 4.350 0.088 0.000 0.284 80 E C -0.137 176.475 176.600 0.019 0.000 1.035 80 E CA -0.605 55.782 56.400 -0.022 0.000 0.836 80 E CB 1.598 31.292 29.700 -0.010 0.000 1.070 80 E HN 0.257 nan 8.360 nan 0.000 0.401 81 V N -0.648 119.300 119.914 0.056 0.000 3.049 81 V HA 0.737 4.910 4.120 0.088 0.000 0.309 81 V C -0.434 175.726 176.094 0.110 0.000 1.148 81 V CA -1.372 60.979 62.300 0.084 0.000 0.990 81 V CB 1.713 33.596 31.823 0.101 0.000 1.039 81 V HN 0.629 nan 8.190 nan 0.000 0.430 82 A N 2.115 124.983 122.820 0.081 0.000 2.395 82 A HA 0.826 5.198 4.320 0.088 0.000 0.286 82 A C 0.641 178.258 177.584 0.056 0.000 1.193 82 A CA 0.401 52.482 52.037 0.073 0.000 0.852 82 A CB -0.332 18.701 19.000 0.055 0.000 1.118 82 A HN 2.097 nan 8.150 nan 0.000 0.524 83 A N 2.893 125.738 122.820 0.043 0.000 2.240 83 A HA 0.841 5.214 4.320 0.088 0.000 0.292 83 A C 0.802 178.360 177.584 -0.043 0.000 1.121 83 A CA 0.305 52.321 52.037 -0.034 0.000 0.851 83 A CB 0.258 19.169 19.000 -0.149 0.000 1.167 83 A HN 1.387 nan 8.150 nan 0.000 0.503 84 T N -4.587 109.922 114.554 -0.075 0.000 2.831 84 T HA 0.636 5.039 4.350 0.088 0.000 0.287 84 T C 0.464 175.118 174.700 -0.078 0.000 1.070 84 T CA 0.264 62.331 62.100 -0.054 0.000 1.010 84 T CB 0.725 69.572 68.868 -0.034 0.000 1.264 84 T HN 2.228 nan 8.240 nan 0.000 0.532 85 R N -1.080 119.393 120.500 -0.046 0.000 3.211 85 R HA -0.125 4.268 4.340 0.088 0.000 0.240 85 R C -0.039 176.220 176.300 -0.068 0.000 0.915 85 R CA 1.098 57.174 56.100 -0.040 0.000 0.621 85 R CB -2.835 27.442 30.300 -0.038 0.000 1.008 85 R HN 0.841 nan 8.270 nan 0.000 0.471 86 L N 0.753 121.929 121.223 -0.079 0.000 2.326 86 L HA 0.456 4.849 4.340 0.088 0.000 0.278 86 L C 0.634 177.487 176.870 -0.028 0.000 1.092 86 L CA 0.252 55.017 54.840 -0.125 0.000 0.810 86 L CB 1.873 43.810 42.059 -0.202 0.000 1.153 86 L HN 0.416 nan 8.230 nan 0.000 0.439 87 T N 5.328 119.870 114.554 -0.020 0.000 2.814 87 T HA 0.169 4.572 4.350 0.088 0.000 0.297 87 T C -0.278 174.512 174.700 0.149 0.000 0.956 87 T CA 0.108 62.250 62.100 0.070 0.000 1.123 87 T CB -0.161 68.735 68.868 0.048 0.000 0.902 87 T HN 0.301 nan 8.240 nan 0.000 0.528 88 F N 7.282 127.282 119.950 0.084 0.000 2.495 88 F HA 0.286 4.866 4.527 0.088 0.000 0.365 88 F C -1.579 174.291 175.800 0.118 0.000 1.090 88 F CA -2.016 56.090 58.000 0.177 0.000 1.235 88 F CB 0.631 39.775 39.000 0.240 0.000 1.119 88 F HN 0.380 nan 8.300 nan 0.000 0.562 89 P HA 0.146 nan 4.420 nan 0.000 0.272 89 P C -1.437 175.702 177.300 -0.267 0.000 1.254 89 P CA -0.411 62.512 63.100 -0.295 0.000 0.795 89 P CB 0.458 31.756 31.700 -0.671 0.000 1.022 90 A N 0.200 122.834 122.820 -0.310 0.000 2.304 90 A HA 0.496 4.869 4.320 0.088 0.000 0.301 90 A C -0.497 176.833 177.584 -0.423 0.000 1.132 90 A CA -0.521 51.317 52.037 -0.332 0.000 0.819 90 A CB 0.359 19.153 19.000 -0.344 0.000 1.094 90 A HN 0.299 nan 8.150 nan 0.000 0.492 91 V N 2.748 122.586 119.914 -0.127 0.000 2.349 91 V HA 0.350 4.523 4.120 0.088 0.000 0.284 91 V C 0.035 176.209 176.094 0.132 0.000 1.014 91 V CA -0.309 61.994 62.300 0.005 0.000 0.826 91 V CB 1.325 33.263 31.823 0.191 0.000 1.009 91 V HN 0.956 nan 8.190 nan 0.000 0.431 92 T N 6.570 121.196 114.554 0.119 0.000 2.837 92 T HA 0.727 5.130 4.350 0.088 0.000 0.285 92 T C -0.552 174.264 174.700 0.192 0.000 0.984 92 T CA -0.101 62.105 62.100 0.177 0.000 1.049 92 T CB 0.752 69.749 68.868 0.215 0.000 0.947 92 T HN 0.578 nan 8.240 nan 0.000 0.472 93 F N 0.108 120.086 119.950 0.047 0.000 2.613 93 F HA 0.804 5.384 4.527 0.087 0.000 0.310 93 F C -1.465 174.293 175.800 -0.070 0.000 1.085 93 F CA -1.351 56.618 58.000 -0.052 0.000 0.945 93 F CB 0.826 39.797 39.000 -0.049 0.000 1.298 93 F HN 0.508 nan 8.300 nan 0.000 0.455 94 c N 2.385 120.940 118.600 -0.076 0.000 2.686 94 c HA 0.460 5.082 4.570 0.088 0.000 0.318 94 c C -0.508 173.442 174.090 -0.234 0.000 1.160 94 c CA -0.903 55.267 56.329 -0.264 0.000 1.396 94 c CB 1.479 43.737 42.510 -0.421 0.000 1.924 94 c HN 0.897 nan 8.230 nan 0.000 0.471 95 N N 1.183 119.750 118.700 -0.222 0.000 2.518 95 N HA 0.205 4.997 4.740 0.088 0.000 0.266 95 N C 0.781 176.046 175.510 -0.407 0.000 1.196 95 N CA 0.002 52.872 53.050 -0.301 0.000 0.947 95 N CB 0.755 38.944 38.487 -0.497 0.000 1.098 95 N HN 0.680 nan 8.380 nan 0.000 0.450 96 L N 1.581 122.594 121.223 -0.350 0.000 2.291 96 L HA -0.047 4.346 4.340 0.088 0.000 0.214 96 L C 0.667 177.379 176.870 -0.262 0.000 1.120 96 L CA 0.394 55.057 54.840 -0.296 0.000 0.799 96 L CB -0.419 41.567 42.059 -0.122 0.000 0.925 96 L HN 0.536 nan 8.230 nan 0.000 0.446 97 N N 0.421 118.798 118.700 -0.538 0.000 2.458 97 N HA -0.004 4.789 4.740 0.088 0.000 0.270 97 N C 0.851 176.171 175.510 -0.318 0.000 1.102 97 N CA 0.042 52.723 53.050 -0.615 0.000 0.967 97 N CB 0.820 38.502 38.487 -1.341 0.000 1.078 97 N HN 0.066 nan 8.380 nan 0.000 0.471 98 E N 2.023 122.043 120.200 -0.300 0.000 2.122 98 E HA -0.007 4.396 4.350 0.088 0.000 0.190 98 E C -0.420 175.727 176.600 -0.755 0.000 0.977 98 E CA 0.824 56.903 56.400 -0.535 0.000 0.820 98 E CB 0.182 29.424 29.700 -0.763 0.000 0.770 98 E HN 0.484 nan 8.360 nan 0.000 0.462 99 F N 0.675 120.569 119.950 -0.094 0.000 2.518 99 F HA 0.373 4.953 4.527 0.088 0.000 0.323 99 F C 0.180 175.920 175.800 -0.100 0.000 1.129 99 F CA -1.010 56.887 58.000 -0.171 0.000 0.920 99 F CB 1.289 40.136 39.000 -0.255 0.000 1.160 99 F HN -0.396 nan 8.300 nan 0.000 0.440 100 R N 2.297 122.781 120.500 -0.027 0.000 2.421 100 R HA 0.059 4.452 4.340 0.088 0.000 0.305 100 R C 1.019 177.389 176.300 0.116 0.000 1.039 100 R CA -0.172 55.882 56.100 -0.076 0.000 1.003 100 R CB 0.235 30.397 30.300 -0.231 0.000 0.959 100 R HN 0.736 nan 8.270 nan 0.000 0.427 101 F N 2.739 122.705 119.950 0.028 0.000 2.192 101 F HA -0.255 4.325 4.527 0.088 0.000 0.301 101 F C 2.212 178.035 175.800 0.039 0.000 1.079 101 F CA 2.149 60.175 58.000 0.043 0.000 1.303 101 F CB -0.100 38.933 39.000 0.055 0.000 1.024 101 F HN 0.547 nan 8.300 nan 0.000 0.494 102 S N -0.477 115.174 115.700 -0.081 0.000 2.481 102 S HA -0.040 4.483 4.470 0.088 0.000 0.231 102 S C 1.842 176.372 174.600 -0.117 0.000 0.996 102 S CA 0.291 58.394 58.200 -0.163 0.000 0.942 102 S CB -0.317 62.860 63.200 -0.039 0.000 0.768 102 S HN 0.333 nan 8.310 nan 0.000 0.520 103 R N 0.828 121.299 120.500 -0.048 0.000 2.290 103 R HA 0.342 4.735 4.340 0.088 0.000 0.197 103 R C -0.095 176.243 176.300 0.063 0.000 0.913 103 R CA 0.025 56.134 56.100 0.014 0.000 1.040 103 R CB -0.463 29.864 30.300 0.044 0.000 0.992 103 R HN 0.347 nan 8.270 nan 0.000 0.500 104 V N 3.830 123.766 119.914 0.035 0.000 2.403 104 V HA -0.002 4.171 4.120 0.088 0.000 0.265 104 V C 1.118 177.195 176.094 -0.028 0.000 1.034 104 V CA 0.110 62.454 62.300 0.074 0.000 1.036 104 V CB 0.203 32.066 31.823 0.066 0.000 1.032 104 V HN 0.302 nan 8.190 nan 0.000 0.478 105 T N 1.900 116.455 114.554 0.002 0.000 2.810 105 T HA 0.268 4.671 4.350 0.088 0.000 0.277 105 T C 1.185 175.858 174.700 -0.045 0.000 0.973 105 T CA -0.446 61.643 62.100 -0.019 0.000 0.949 105 T CB 1.090 69.973 68.868 0.026 0.000 1.075 105 T HN 0.484 nan 8.240 nan 0.000 0.537 106 K N 0.018 120.388 120.400 -0.051 0.000 2.057 106 K HA -0.166 4.207 4.320 0.088 0.000 0.207 106 K C 2.246 178.766 176.600 -0.134 0.000 1.049 106 K CA 1.650 57.860 56.287 -0.128 0.000 0.931 106 K CB -0.327 32.080 32.500 -0.155 0.000 0.714 106 K HN 0.638 nan 8.250 nan 0.000 0.440 107 N N 1.086 119.808 118.700 0.037 0.000 2.188 107 N HA -0.139 4.653 4.740 0.088 0.000 0.184 107 N C 1.197 176.759 175.510 0.088 0.000 1.018 107 N CA 1.443 54.629 53.050 0.227 0.000 0.858 107 N CB -0.034 38.673 38.487 0.366 0.000 0.989 107 N HN 0.145 nan 8.380 nan 0.000 0.426 108 D N 0.064 120.431 120.400 -0.055 0.000 2.104 108 D HA -0.162 4.531 4.640 0.088 0.000 0.194 108 D C 1.883 177.938 176.300 -0.409 0.000 0.994 108 D CA 0.739 54.521 54.000 -0.364 0.000 0.830 108 D CB -0.326 40.256 40.800 -0.363 0.000 0.959 108 D HN 0.262 nan 8.370 nan 0.000 0.452 109 L N -0.036 121.092 121.223 -0.159 0.000 2.093 109 L HA -0.151 4.241 4.340 0.088 0.000 0.208 109 L C 2.231 179.109 176.870 0.014 0.000 1.085 109 L CA 1.318 56.127 54.840 -0.052 0.000 0.755 109 L CB -0.664 41.424 42.059 0.049 0.000 0.904 109 L HN 0.010 nan 8.230 nan 0.000 0.435 110 Y N -0.421 119.817 120.300 -0.103 0.000 2.089 110 Y HA -0.306 4.296 4.550 0.088 0.000 0.282 110 Y C 2.733 178.469 175.900 -0.273 0.000 1.139 110 Y CA 2.325 60.261 58.100 -0.273 0.000 1.123 110 Y CB -0.441 37.776 38.460 -0.405 0.000 0.980 110 Y HN 0.317 nan 8.280 nan 0.000 0.493 111 H N -1.099 117.762 119.070 -0.348 0.000 2.357 111 H HA -0.019 4.589 4.556 0.088 0.000 0.301 111 H C 1.905 176.898 175.328 -0.558 0.000 1.082 111 H CA 1.397 57.100 56.048 -0.576 0.000 1.342 111 H CB -0.198 28.883 29.762 -1.136 0.000 1.389 111 H HN 0.463 nan 8.280 nan 0.000 0.511 112 A N 0.458 122.991 122.820 -0.479 0.000 2.390 112 A HA 0.235 4.608 4.320 0.088 0.000 0.232 112 A C 2.496 179.948 177.584 -0.219 0.000 1.233 112 A CA 0.640 52.477 52.037 -0.332 0.000 0.907 112 A CB -0.217 18.556 19.000 -0.378 0.000 0.967 112 A HN 0.390 nan 8.150 nan 0.000 0.512 113 G N 0.400 109.073 108.800 -0.213 0.000 2.476 113 G HA2 -0.313 3.700 3.960 0.088 0.000 0.218 113 G HA3 -0.313 3.700 3.960 0.088 0.000 0.218 113 G C 1.382 176.219 174.900 -0.105 0.000 1.164 113 G CA 1.284 46.311 45.100 -0.122 0.000 0.768 113 G HN 0.628 nan 8.290 nan 0.000 0.560 114 E N -0.369 119.729 120.200 -0.171 0.000 2.072 114 E HA -0.075 4.328 4.350 0.088 0.000 0.191 114 E C 2.404 178.967 176.600 -0.061 0.000 0.985 114 E CA 0.674 56.995 56.400 -0.132 0.000 0.801 114 E CB -0.215 29.358 29.700 -0.212 0.000 0.750 114 E HN 0.309 nan 8.360 nan 0.000 0.452 115 L N 0.651 121.838 121.223 -0.059 0.000 2.127 115 L HA -0.130 4.263 4.340 0.088 0.000 0.211 115 L C 1.691 178.572 176.870 0.019 0.000 1.089 115 L CA 1.486 56.325 54.840 -0.002 0.000 0.757 115 L CB -0.018 42.043 42.059 0.004 0.000 0.899 115 L HN 0.199 nan 8.230 nan 0.000 0.434 116 L N -0.420 120.800 121.223 -0.005 0.000 2.628 116 L HA 0.310 4.703 4.340 0.088 0.000 0.229 116 L C 1.417 178.292 176.870 0.009 0.000 1.137 116 L CA 0.288 55.136 54.840 0.013 0.000 0.909 116 L CB -0.556 41.495 42.059 -0.012 0.000 1.137 116 L HN 0.325 nan 8.230 nan 0.000 0.470 117 A N 0.041 122.878 122.820 0.029 0.000 2.826 117 A HA -0.233 4.140 4.320 0.088 0.000 0.274 117 A C 1.230 178.900 177.584 0.145 0.000 1.443 117 A CA 1.203 53.289 52.037 0.081 0.000 0.833 117 A CB -2.027 17.038 19.000 0.108 0.000 1.023 117 A HN 0.469 nan 8.150 nan 0.000 0.600 118 L N -1.926 119.349 121.223 0.086 0.000 2.354 118 L HA 0.322 4.714 4.340 0.088 0.000 0.212 118 L C 0.747 177.782 176.870 0.275 0.000 1.091 118 L CA 0.573 55.510 54.840 0.161 0.000 0.828 118 L CB 0.068 42.107 42.059 -0.033 0.000 0.973 118 L HN 0.500 nan 8.230 nan 0.000 0.461 119 L N -0.164 121.134 121.223 0.124 0.000 2.381 119 L HA 0.340 4.733 4.340 0.088 0.000 0.268 119 L C -0.010 176.860 176.870 -0.001 0.000 0.997 119 L CA -0.674 54.211 54.840 0.074 0.000 0.818 119 L CB 1.776 43.833 42.059 -0.004 0.000 1.310 119 L HN 0.155 nan 8.230 nan 0.000 0.416 120 N N 0.808 119.509 118.700 0.003 0.000 2.271 120 N HA -0.016 4.777 4.740 0.088 0.000 0.276 120 N C 0.281 175.716 175.510 -0.125 0.000 1.292 120 N CA -0.060 52.970 53.050 -0.033 0.000 0.934 120 N CB 0.161 38.647 38.487 -0.002 0.000 1.037 120 N HN 0.732 nan 8.380 nan 0.000 0.483 121 N N -1.442 117.198 118.700 -0.100 0.000 2.333 121 N HA -0.076 4.716 4.740 0.088 0.000 0.178 121 N C 1.563 177.002 175.510 -0.118 0.000 1.018 121 N CA 1.112 54.075 53.050 -0.144 0.000 0.882 121 N CB -0.608 37.835 38.487 -0.075 0.000 0.984 121 N HN 0.620 nan 8.380 nan 0.000 0.434 122 R N -0.287 120.205 120.500 -0.014 0.000 2.541 122 R HA 0.177 4.569 4.340 0.088 0.000 0.245 122 R C -0.296 176.123 176.300 0.198 0.000 1.154 122 R CA -0.132 56.026 56.100 0.096 0.000 1.179 122 R CB -2.229 28.119 30.300 0.079 0.000 1.189 122 R HN 0.466 nan 8.270 nan 0.000 0.526 123 Y N -0.862 119.435 120.300 -0.004 0.000 4.538 123 Y HA -0.357 4.246 4.550 0.088 0.000 0.225 123 Y C 0.759 176.773 175.900 0.190 0.000 1.074 123 Y CA 1.477 59.593 58.100 0.026 0.000 1.942 123 Y CB -1.669 36.754 38.460 -0.062 0.000 1.618 123 Y HN 0.798 nan 8.280 nan 0.000 0.642 124 E N -0.482 119.848 120.200 0.215 0.000 2.264 124 E HA 0.579 4.982 4.350 0.088 0.000 0.260 124 E C -0.442 176.239 176.600 0.135 0.000 0.961 124 E CA -1.214 55.295 56.400 0.182 0.000 0.834 124 E CB 1.596 31.371 29.700 0.125 0.000 1.230 124 E HN 0.081 nan 8.360 nan 0.000 0.412 125 I N 2.262 122.901 120.570 0.114 0.000 2.598 125 I HA 0.057 4.280 4.170 0.088 0.000 0.284 125 I C -2.122 174.007 176.117 0.020 0.000 1.140 125 I CA -1.695 59.665 61.300 0.100 0.000 1.420 125 I CB 0.177 38.208 38.000 0.051 0.000 1.387 125 I HN 0.415 nan 8.210 nan 0.000 0.553 126 P HA -0.075 nan 4.420 nan 0.000 0.263 126 P C 0.413 177.666 177.300 -0.077 0.000 1.175 126 P CA 0.213 63.307 63.100 -0.009 0.000 0.761 126 P CB 0.484 32.201 31.700 0.028 0.000 0.794 127 D N 1.560 121.931 120.400 -0.048 0.000 2.172 127 D HA -0.200 4.493 4.640 0.088 0.000 0.196 127 D C 1.656 177.901 176.300 -0.090 0.000 0.999 127 D CA 2.023 55.989 54.000 -0.057 0.000 0.856 127 D CB -0.226 40.555 40.800 -0.031 0.000 0.934 127 D HN 0.416 nan 8.370 nan 0.000 0.453 128 T N -1.909 112.583 114.554 -0.102 0.000 2.508 128 T HA -0.177 4.226 4.350 0.088 0.000 0.249 128 T C 1.363 175.951 174.700 -0.187 0.000 1.173 128 T CA 2.598 64.628 62.100 -0.118 0.000 1.275 128 T CB -0.090 68.729 68.868 -0.081 0.000 0.883 128 T HN 0.194 nan 8.240 nan 0.000 0.394 129 Q N 0.786 120.400 119.800 -0.311 0.000 2.471 129 Q HA 0.364 4.757 4.340 0.088 0.000 0.207 129 Q C 0.254 176.084 176.000 -0.284 0.000 0.889 129 Q CA 0.342 55.935 55.803 -0.349 0.000 0.726 129 Q CB -0.375 27.961 28.738 -0.670 0.000 2.132 129 Q HN 0.602 nan 8.270 nan 0.000 0.531 130 T N -1.902 112.407 114.554 -0.408 0.000 3.078 130 T HA 0.797 5.200 4.350 0.088 0.000 0.328 130 T C 0.073 174.712 174.700 -0.101 0.000 0.987 130 T CA -0.407 61.604 62.100 -0.148 0.000 1.049 130 T CB 0.893 69.784 68.868 0.038 0.000 1.011 130 T HN 0.901 nan 8.240 nan 0.000 0.463 131 A N 3.080 125.847 122.820 -0.087 0.000 5.798 131 A HA -0.116 4.257 4.320 0.088 0.000 0.300 131 A C 0.035 177.605 177.584 -0.024 0.000 1.909 131 A CA 1.051 53.069 52.037 -0.031 0.000 0.724 131 A CB -1.773 17.243 19.000 0.027 0.000 1.265 131 A HN 1.232 nan 8.150 nan 0.000 0.385 132 D N -1.490 118.958 120.400 0.080 0.000 2.362 132 D HA 0.573 5.266 4.640 0.088 0.000 0.247 132 D C 1.101 177.439 176.300 0.062 0.000 1.050 132 D CA 1.303 55.347 54.000 0.074 0.000 0.839 132 D CB 1.471 42.331 40.800 0.099 0.000 1.283 132 D HN 1.053 nan 8.370 nan 0.000 0.477 133 E N 2.665 122.890 120.200 0.041 0.000 2.114 133 E HA -0.254 4.149 4.350 0.088 0.000 0.199 133 E C 1.854 178.486 176.600 0.053 0.000 1.008 133 E CA 2.723 59.145 56.400 0.036 0.000 0.810 133 E CB -1.074 28.642 29.700 0.027 0.000 0.739 133 E HN 0.622 nan 8.360 nan 0.000 0.456 134 K N -0.233 120.206 120.400 0.066 0.000 2.242 134 K HA 0.141 4.514 4.320 0.088 0.000 0.200 134 K C 2.198 178.870 176.600 0.121 0.000 1.050 134 K CA 1.038 57.373 56.287 0.082 0.000 0.981 134 K CB -0.085 32.460 32.500 0.076 0.000 0.795 134 K HN 0.576 nan 8.250 nan 0.000 0.477 135 Q N -0.645 119.235 119.800 0.134 0.000 2.123 135 Q HA 0.130 4.522 4.340 0.088 0.000 0.196 135 Q C 2.097 178.245 176.000 0.248 0.000 0.958 135 Q CA 0.875 56.796 55.803 0.197 0.000 0.841 135 Q CB -0.025 28.769 28.738 0.094 0.000 0.915 135 Q HN 0.361 nan 8.270 nan 0.000 0.455 136 L N 1.657 123.000 121.223 0.200 0.000 2.191 136 L HA -0.206 4.187 4.340 0.088 0.000 0.212 136 L C 2.343 179.292 176.870 0.131 0.000 1.103 136 L CA 2.392 57.340 54.840 0.179 0.000 0.769 136 L CB -0.613 41.491 42.059 0.076 0.000 0.908 136 L HN 0.277 nan 8.230 nan 0.000 0.438 137 E N -0.184 120.082 120.200 0.109 0.000 2.051 137 E HA -0.202 4.201 4.350 0.088 0.000 0.192 137 E C 1.919 178.572 176.600 0.088 0.000 0.991 137 E CA 1.877 58.325 56.400 0.079 0.000 0.799 137 E CB -0.769 28.971 29.700 0.066 0.000 0.748 137 E HN 0.477 nan 8.360 nan 0.000 0.449 138 I N 0.271 120.921 120.570 0.134 0.000 2.163 138 I HA -0.132 4.091 4.170 0.088 0.000 0.240 138 I C 2.811 178.992 176.117 0.107 0.000 1.081 138 I CA 1.062 62.433 61.300 0.119 0.000 1.353 138 I CB -1.033 37.075 38.000 0.180 0.000 1.054 138 I HN 0.227 nan 8.210 nan 0.000 0.407 139 L N 0.014 121.364 121.223 0.212 0.000 2.093 139 L HA -0.204 4.189 4.340 0.088 0.000 0.208 139 L C 2.635 179.562 176.870 0.095 0.000 1.085 139 L CA 1.196 56.156 54.840 0.200 0.000 0.755 139 L CB -0.391 41.892 42.059 0.372 0.000 0.904 139 L HN 0.300 nan 8.230 nan 0.000 0.435 140 Q N -0.567 119.284 119.800 0.086 0.000 2.297 140 Q HA -0.217 4.176 4.340 0.088 0.000 0.204 140 Q C 1.634 177.602 176.000 -0.054 0.000 0.962 140 Q CA 1.213 57.025 55.803 0.015 0.000 0.879 140 Q CB 0.184 28.938 28.738 0.027 0.000 0.947 140 Q HN 0.393 nan 8.270 nan 0.000 0.462 141 D N 0.607 120.983 120.400 -0.039 0.000 2.097 141 D HA -0.172 4.520 4.640 0.088 0.000 0.197 141 D C 1.094 177.314 176.300 -0.133 0.000 0.984 141 D CA 1.416 55.376 54.000 -0.067 0.000 0.826 141 D CB 0.157 40.936 40.800 -0.035 0.000 0.973 141 D HN 0.305 nan 8.370 nan 0.000 0.460 142 K N -0.616 119.696 120.400 -0.147 0.000 2.404 142 K HA 0.382 4.755 4.320 0.088 0.000 0.194 142 K C 1.400 177.749 176.600 -0.418 0.000 1.023 142 K CA 0.487 56.638 56.287 -0.228 0.000 1.094 142 K CB 0.609 33.014 32.500 -0.159 0.000 0.841 142 K HN 0.044 nan 8.250 nan 0.000 0.523 143 A N 1.822 124.394 122.820 -0.413 0.000 2.238 143 A HA -0.012 4.361 4.320 0.088 0.000 0.210 143 A C 0.604 177.604 177.584 -0.973 0.000 1.179 143 A CA -0.158 51.469 52.037 -0.683 0.000 0.827 143 A CB -0.395 18.477 19.000 -0.213 0.000 0.856 143 A HN 0.375 nan 8.150 nan 0.000 0.488 144 N N 0.121 118.458 118.700 -0.605 0.000 2.400 144 N HA 0.187 4.980 4.740 0.088 0.000 0.267 144 N C -0.324 174.926 175.510 -0.432 0.000 1.208 144 N CA -0.079 52.739 53.050 -0.387 0.000 0.951 144 N CB -0.242 38.135 38.487 -0.183 0.000 1.227 144 N HN 0.158 nan 8.380 nan 0.000 0.488 145 F N 1.095 121.054 119.950 0.014 0.000 2.749 145 F HA 0.289 4.869 4.527 0.088 0.000 0.300 145 F C 1.814 177.673 175.800 0.098 0.000 1.103 145 F CA -0.000 58.032 58.000 0.054 0.000 1.342 145 F CB -0.585 38.465 39.000 0.083 0.000 1.098 145 F HN 0.430 nan 8.300 nan 0.000 0.586 146 R N 1.146 121.749 120.500 0.172 0.000 2.404 146 R HA 0.330 4.723 4.340 0.088 0.000 0.315 146 R C 0.487 176.846 176.300 0.099 0.000 1.032 146 R CA 0.625 56.791 56.100 0.111 0.000 0.992 146 R CB -1.387 28.951 30.300 0.064 0.000 0.959 146 R HN 0.420 nan 8.270 nan 0.000 0.428 147 N N -1.130 117.626 118.700 0.094 0.000 2.947 147 N HA -0.165 4.628 4.740 0.088 0.000 0.185 147 N C -0.532 175.045 175.510 0.112 0.000 1.026 147 N CA 1.347 54.443 53.050 0.077 0.000 1.028 147 N CB -1.805 36.720 38.487 0.064 0.000 0.985 147 N HN 0.710 nan 8.380 nan 0.000 0.559 148 F N 1.979 121.928 119.950 -0.002 0.000 2.420 148 F HA 0.604 5.184 4.527 0.088 0.000 0.342 148 F C 0.300 176.028 175.800 -0.119 0.000 1.113 148 F CA -0.215 57.770 58.000 -0.026 0.000 1.059 148 F CB 0.667 39.713 39.000 0.077 0.000 1.128 148 F HN 0.049 nan 8.300 nan 0.000 0.475 149 K N 7.070 126.871 120.400 -0.999 0.000 2.358 149 K HA 0.574 4.947 4.320 0.088 0.000 0.260 149 K C -3.057 172.684 176.600 -1.433 0.000 0.956 149 K CA -2.131 53.586 56.287 -0.951 0.000 0.834 149 K CB 0.340 32.558 32.500 -0.470 0.000 1.102 149 K HN 0.530 nan 8.250 nan 0.000 0.431 150 P HA -0.001 nan 4.420 nan 0.000 0.263 150 P C -0.767 176.353 177.300 -0.300 0.000 1.168 150 P CA 0.326 62.961 63.100 -0.774 0.000 0.759 150 P CB 0.419 31.790 31.700 -0.548 0.000 0.782 151 K N 3.796 124.197 120.400 0.002 0.000 2.295 151 K HA 0.494 4.866 4.320 0.088 0.000 0.239 151 K C -2.212 174.481 176.600 0.154 0.000 0.991 151 K CA -2.321 53.998 56.287 0.054 0.000 0.845 151 K CB 0.819 33.346 32.500 0.046 0.000 1.197 151 K HN 0.321 nan 8.250 nan 0.000 0.441 152 P HA -0.047 nan 4.420 nan 0.000 0.266 152 P C -1.083 176.232 177.300 0.025 0.000 1.193 152 P CA 0.377 63.514 63.100 0.061 0.000 0.770 152 P CB 0.291 32.008 31.700 0.028 0.000 0.836 153 F N 2.303 122.110 119.950 -0.239 0.000 2.604 153 F HA 0.391 4.971 4.527 0.088 0.000 0.316 153 F C -1.394 174.295 175.800 -0.186 0.000 1.136 153 F CA -0.529 57.255 58.000 -0.361 0.000 0.989 153 F CB 1.729 40.141 39.000 -0.980 0.000 1.258 153 F HN 0.360 nan 8.300 nan 0.000 0.451 154 N N 6.151 124.424 118.700 -0.712 0.000 2.277 154 N HA 0.244 5.037 4.740 0.088 0.000 0.286 154 N C -0.142 175.002 175.510 -0.610 0.000 1.140 154 N CA -0.819 51.970 53.050 -0.435 0.000 0.799 154 N CB 1.582 39.967 38.487 -0.171 0.000 1.596 154 N HN 0.572 nan 8.380 nan 0.000 0.473 155 M N 0.866 120.355 119.600 -0.184 0.000 2.229 155 M HA -0.052 4.480 4.480 0.088 0.000 0.264 155 M C 1.627 177.953 176.300 0.042 0.000 1.063 155 M CA 0.928 56.236 55.300 0.012 0.000 1.114 155 M CB -0.942 31.792 32.600 0.224 0.000 1.387 155 M HN 0.669 nan 8.290 nan 0.000 0.420 156 L N 0.882 121.980 121.223 -0.208 0.000 2.046 156 L HA -0.156 4.236 4.340 0.088 0.000 0.208 156 L C 2.436 179.199 176.870 -0.179 0.000 1.077 156 L CA 1.919 56.542 54.840 -0.360 0.000 0.747 156 L CB -0.706 40.810 42.059 -0.905 0.000 0.896 156 L HN 0.275 nan 8.230 nan 0.000 0.432 157 E N -0.991 119.091 120.200 -0.197 0.000 2.107 157 E HA -0.240 4.163 4.350 0.088 0.000 0.191 157 E C 2.151 178.766 176.600 0.026 0.000 0.982 157 E CA 1.023 57.363 56.400 -0.101 0.000 0.809 157 E CB -0.309 29.291 29.700 -0.167 0.000 0.756 157 E HN 0.513 nan 8.360 nan 0.000 0.459 158 F N 0.919 120.724 119.950 -0.242 0.000 2.102 158 F HA -0.202 4.377 4.527 0.088 0.000 0.298 158 F C 1.960 177.824 175.800 0.108 0.000 1.105 158 F CA 1.333 59.241 58.000 -0.154 0.000 1.239 158 F CB -1.085 37.730 39.000 -0.308 0.000 0.991 158 F HN 0.038 nan 8.300 nan 0.000 0.474 159 Y N 0.235 120.597 120.300 0.103 0.000 2.128 159 Y HA -0.286 4.316 4.550 0.088 0.000 0.284 159 Y C 2.554 178.532 175.900 0.130 0.000 1.154 159 Y CA 1.750 59.908 58.100 0.098 0.000 1.149 159 Y CB -0.630 37.972 38.460 0.235 0.000 0.976 159 Y HN 0.107 nan 8.280 nan 0.000 0.505 160 D N -0.275 120.365 120.400 0.400 0.000 2.144 160 D HA -0.179 4.513 4.640 0.088 0.000 0.199 160 D C 2.204 178.601 176.300 0.161 0.000 0.984 160 D CA 1.319 55.509 54.000 0.318 0.000 0.834 160 D CB -0.040 40.935 40.800 0.292 0.000 0.955 160 D HN 0.186 nan 8.370 nan 0.000 0.465 161 R N -0.662 119.921 120.500 0.139 0.000 2.087 161 R HA 0.214 4.607 4.340 0.088 0.000 0.216 161 R C 2.037 178.393 176.300 0.093 0.000 1.114 161 R CA 0.896 57.062 56.100 0.110 0.000 1.002 161 R CB -0.179 30.191 30.300 0.117 0.000 0.903 161 R HN 0.103 nan 8.270 nan 0.000 0.445 162 A N 0.932 123.815 122.820 0.105 0.000 2.067 162 A HA 0.174 4.546 4.320 0.088 0.000 0.217 162 A C 1.158 178.744 177.584 0.003 0.000 1.156 162 A CA 0.660 52.741 52.037 0.073 0.000 0.683 162 A CB -0.688 18.363 19.000 0.085 0.000 0.808 162 A HN 0.461 nan 8.150 nan 0.000 0.455 163 G N -0.378 108.422 108.800 0.001 0.000 2.474 163 G HA2 0.253 4.266 3.960 0.088 0.000 0.233 163 G HA3 0.253 4.266 3.960 0.088 0.000 0.233 163 G C -0.142 174.753 174.900 -0.008 0.000 1.278 163 G CA -0.259 44.819 45.100 -0.036 0.000 0.861 163 G HN 0.516 nan 8.290 nan 0.000 0.567 164 H N 0.485 119.538 119.070 -0.029 0.000 2.972 164 H HA 0.021 4.629 4.556 0.088 0.000 0.343 164 H C -0.435 174.950 175.328 0.095 0.000 1.054 164 H CA 0.566 56.631 56.048 0.028 0.000 1.412 164 H CB 1.305 31.077 29.762 0.016 0.000 1.385 164 H HN 0.414 nan 8.280 nan 0.000 0.600 165 D N 2.257 122.745 120.400 0.147 0.000 2.233 165 D HA 0.029 4.722 4.640 0.088 0.000 0.240 165 D C 1.040 177.274 176.300 -0.110 0.000 1.074 165 D CA -0.574 53.469 54.000 0.071 0.000 0.838 165 D CB 0.978 41.798 40.800 0.034 0.000 1.124 165 D HN 0.401 nan 8.370 nan 0.000 0.475 166 I N 4.239 124.520 120.570 -0.480 0.000 2.248 166 I HA -0.255 3.968 4.170 0.088 0.000 0.248 166 I C 2.011 177.919 176.117 -0.348 0.000 1.107 166 I CA 1.498 62.368 61.300 -0.716 0.000 1.373 166 I CB 0.143 37.376 38.000 -1.279 0.000 1.055 166 I HN 0.414 nan 8.210 nan 0.000 0.418 167 R N 0.317 120.691 120.500 -0.210 0.000 2.148 167 R HA -0.150 4.242 4.340 0.088 0.000 0.227 167 R C 1.656 177.910 176.300 -0.077 0.000 1.103 167 R CA 1.596 57.626 56.100 -0.116 0.000 0.983 167 R CB -0.370 29.896 30.300 -0.057 0.000 0.874 167 R HN 0.669 nan 8.270 nan 0.000 0.451 168 E N -0.668 119.495 120.200 -0.061 0.000 2.489 168 E HA 0.081 4.483 4.350 0.088 0.000 0.204 168 E C 1.643 178.229 176.600 -0.024 0.000 1.006 168 E CA -0.056 56.330 56.400 -0.024 0.000 0.936 168 E CB 0.214 29.920 29.700 0.010 0.000 1.002 168 E HN 0.183 nan 8.360 nan 0.000 0.488 169 M N 0.508 120.075 119.600 -0.054 0.000 2.325 169 M HA 0.126 4.659 4.480 0.088 0.000 0.265 169 M C 0.658 176.878 176.300 -0.133 0.000 1.094 169 M CA 0.238 55.503 55.300 -0.058 0.000 1.161 169 M CB 0.301 32.890 32.600 -0.018 0.000 1.358 169 M HN 0.121 nan 8.290 nan 0.000 0.446 170 L N 1.977 123.089 121.223 -0.184 0.000 2.454 170 L HA 0.066 4.459 4.340 0.088 0.000 0.284 170 L C 0.599 177.386 176.870 -0.139 0.000 1.139 170 L CA 0.343 55.054 54.840 -0.215 0.000 0.911 170 L CB 0.070 41.936 42.059 -0.322 0.000 1.262 170 L HN 0.238 nan 8.230 nan 0.000 0.453 171 L N 2.036 123.170 121.223 -0.147 0.000 2.446 171 L HA 0.218 4.611 4.340 0.088 0.000 0.219 171 L C 0.755 177.647 176.870 0.037 0.000 1.116 171 L CA 0.296 55.068 54.840 -0.113 0.000 0.844 171 L CB -0.182 41.610 42.059 -0.445 0.000 0.970 171 L HN 0.642 nan 8.230 nan 0.000 0.457 172 S N -1.197 114.505 115.700 0.003 0.000 2.563 172 S HA 0.405 4.928 4.470 0.088 0.000 0.279 172 S C -1.621 173.004 174.600 0.042 0.000 1.155 172 S CA -0.748 57.505 58.200 0.089 0.000 0.928 172 S CB 1.539 64.848 63.200 0.181 0.000 1.107 172 S HN 0.092 nan 8.310 nan 0.000 0.462 173 c N 5.575 124.170 118.600 -0.009 0.000 2.481 173 c HA 0.865 5.488 4.570 0.088 0.000 0.324 173 c C -1.853 172.117 174.090 -0.201 0.000 1.170 173 c CA -0.439 55.874 56.329 -0.026 0.000 1.361 173 c CB -0.158 42.362 42.510 0.017 0.000 1.977 173 c HN 0.806 nan 8.230 nan 0.000 0.459 174 F N 4.844 124.805 119.950 0.018 0.000 2.561 174 F HA 0.582 5.161 4.527 0.088 0.000 0.313 174 F C -0.615 175.216 175.800 0.052 0.000 1.126 174 F CA -0.531 57.491 58.000 0.037 0.000 0.918 174 F CB 1.755 40.761 39.000 0.010 0.000 1.199 174 F HN 0.578 nan 8.300 nan 0.000 0.444 175 F N 4.417 124.414 119.950 0.078 0.000 2.499 175 F HA 0.537 5.116 4.527 0.087 0.000 0.333 175 F C 0.418 176.250 175.800 0.054 0.000 1.138 175 F CA -0.843 57.163 58.000 0.010 0.000 0.945 175 F CB 0.856 39.868 39.000 0.019 0.000 1.181 175 F HN 0.571 nan 8.300 nan 0.000 0.435 176 R N 4.491 124.657 120.500 -0.556 0.000 3.333 176 R HA -0.226 4.167 4.340 0.088 0.000 0.256 176 R C 1.041 177.278 176.300 -0.106 0.000 1.010 176 R CA 0.882 56.721 56.100 -0.435 0.000 0.680 176 R CB -1.877 28.025 30.300 -0.664 0.000 1.102 176 R HN 1.445 nan 8.270 nan 0.000 0.440 177 G N -0.803 108.011 108.800 0.023 0.000 2.363 177 G HA2 -0.327 3.686 3.960 0.088 0.000 0.238 177 G HA3 -0.327 3.686 3.960 0.088 0.000 0.238 177 G C -0.022 175.041 174.900 0.271 0.000 1.062 177 G CA 0.458 45.629 45.100 0.118 0.000 0.629 177 G HN 0.407 nan 8.290 nan 0.000 0.514 178 E N 1.961 122.287 120.200 0.209 0.000 2.289 178 E HA 0.384 4.786 4.350 0.088 0.000 0.278 178 E C 0.702 177.350 176.600 0.078 0.000 1.032 178 E CA -0.084 56.417 56.400 0.169 0.000 0.854 178 E CB 0.910 30.704 29.700 0.157 0.000 1.046 178 E HN 0.840 nan 8.360 nan 0.000 0.409 179 Q N 0.972 120.678 119.800 -0.157 0.000 2.288 179 Q HA 0.358 4.751 4.340 0.088 0.000 0.258 179 Q C -0.451 175.403 176.000 -0.244 0.000 0.957 179 Q CA -0.629 54.800 55.803 -0.623 0.000 0.919 179 Q CB 0.487 28.719 28.738 -0.844 0.000 1.185 179 Q HN 0.562 nan 8.270 nan 0.000 0.408 180 c N 1.783 120.272 118.600 -0.185 0.000 2.351 180 c HA 0.930 5.553 4.570 0.088 0.000 0.359 180 c C 0.374 174.482 174.090 0.030 0.000 1.193 180 c CA -0.519 55.829 56.329 0.032 0.000 2.270 180 c CB 0.765 43.394 42.510 0.199 0.000 2.369 180 c HN 1.001 nan 8.230 nan 0.000 0.553 181 S N -0.249 115.519 115.700 0.114 0.000 2.751 181 S HA 0.649 5.172 4.470 0.088 0.000 0.310 181 S C -2.451 172.257 174.600 0.180 0.000 1.128 181 S CA -1.075 57.176 58.200 0.086 0.000 0.931 181 S CB 1.056 64.282 63.200 0.043 0.000 1.177 181 S HN 0.450 nan 8.310 nan 0.000 0.530 182 P HA -0.087 nan 4.420 nan 0.000 0.220 182 P C 1.116 178.530 177.300 0.190 0.000 1.144 182 P CA 1.075 64.203 63.100 0.046 0.000 0.800 182 P CB -0.017 31.645 31.700 -0.063 0.000 0.772 183 E N -0.119 120.173 120.200 0.154 0.000 2.118 183 E HA -0.181 4.221 4.350 0.088 0.000 0.195 183 E C 1.086 177.786 176.600 0.168 0.000 0.992 183 E CA 1.057 57.539 56.400 0.137 0.000 0.804 183 E CB -0.730 29.022 29.700 0.086 0.000 0.741 183 E HN 0.472 nan 8.360 nan 0.000 0.458 184 D N -0.510 120.034 120.400 0.240 0.000 2.352 184 D HA 0.001 4.693 4.640 0.088 0.000 0.232 184 D C -0.370 175.966 176.300 0.061 0.000 1.055 184 D CA 0.342 54.427 54.000 0.142 0.000 0.891 184 D CB -0.058 40.870 40.800 0.213 0.000 0.897 184 D HN 0.050 nan 8.370 nan 0.000 0.529 185 F N 1.048 121.078 119.950 0.134 0.000 2.477 185 F HA 0.246 4.826 4.527 0.088 0.000 0.335 185 F C 0.570 176.455 175.800 0.143 0.000 1.130 185 F CA -0.995 57.107 58.000 0.170 0.000 0.948 185 F CB 1.913 41.018 39.000 0.175 0.000 1.154 185 F HN -0.468 nan 8.300 nan 0.000 0.439 186 K N 3.508 124.041 120.400 0.222 0.000 2.227 186 K HA 0.374 4.747 4.320 0.088 0.000 0.280 186 K C -0.730 175.947 176.600 0.129 0.000 1.041 186 K CA -0.473 55.903 56.287 0.149 0.000 0.905 186 K CB 1.657 34.196 32.500 0.064 0.000 1.068 186 K HN 0.551 nan 8.250 nan 0.000 0.470 187 V N 5.950 125.907 119.914 0.072 0.000 2.479 187 V HA 0.168 4.341 4.120 0.088 0.000 0.281 187 V C -0.720 175.267 176.094 -0.177 0.000 1.031 187 V CA 0.036 62.230 62.300 -0.178 0.000 1.038 187 V CB 1.004 32.741 31.823 -0.144 0.000 0.981 187 V HN 0.515 nan 8.190 nan 0.000 0.478 188 V N 8.178 127.885 119.914 -0.345 0.000 2.709 188 V HA 0.595 4.768 4.120 0.088 0.000 0.308 188 V C -0.875 175.013 176.094 -0.343 0.000 1.062 188 V CA -0.746 61.452 62.300 -0.171 0.000 0.901 188 V CB 2.095 33.882 31.823 -0.060 0.000 1.003 188 V HN 0.791 nan 8.190 nan 0.000 0.425 189 F N 4.833 124.701 119.950 -0.136 0.000 2.408 189 F HA 0.684 5.264 4.527 0.088 0.000 0.344 189 F C 0.942 176.669 175.800 -0.122 0.000 1.112 189 F CA 0.123 58.021 58.000 -0.170 0.000 1.096 189 F CB 2.029 40.949 39.000 -0.134 0.000 1.129 189 F HN 0.708 nan 8.300 nan 0.000 0.486 190 T N -0.625 113.857 114.554 -0.120 0.000 2.724 190 T HA 0.361 4.764 4.350 0.088 0.000 0.274 190 T C 0.987 175.334 174.700 -0.589 0.000 0.984 190 T CA -0.928 61.028 62.100 -0.241 0.000 1.024 190 T CB 1.470 70.235 68.868 -0.170 0.000 1.320 190 T HN 0.590 nan 8.240 nan 0.000 0.555 191 R N -1.133 118.826 120.500 -0.900 0.000 2.285 191 R HA 0.005 4.397 4.340 0.088 0.000 0.213 191 R C 1.311 177.315 176.300 -0.492 0.000 1.068 191 R CA 0.858 56.466 56.100 -0.820 0.000 1.004 191 R CB -0.363 29.545 30.300 -0.653 0.000 0.873 191 R HN 0.665 nan 8.270 nan 0.000 0.467 192 Y N -1.070 119.019 120.300 -0.351 0.000 2.286 192 Y HA 0.087 4.689 4.550 0.088 0.000 0.293 192 Y C 1.668 177.349 175.900 -0.364 0.000 1.124 192 Y CA 1.188 59.113 58.100 -0.292 0.000 1.178 192 Y CB 0.334 38.640 38.460 -0.257 0.000 1.010 192 Y HN 0.294 nan 8.280 nan 0.000 0.536 193 G N -0.667 107.905 108.800 -0.380 0.000 2.204 193 G HA2 -0.158 3.855 3.960 0.088 0.000 0.153 193 G HA3 -0.158 3.855 3.960 0.088 0.000 0.153 193 G C -0.906 173.664 174.900 -0.551 0.000 1.295 193 G CA -0.743 43.995 45.100 -0.603 0.000 1.257 193 G HN -0.058 nan 8.290 nan 0.000 0.495 194 K N 0.778 120.867 120.400 -0.519 0.000 2.315 194 K HA 0.519 4.892 4.320 0.088 0.000 0.291 194 K C -0.321 175.779 176.600 -0.833 0.000 1.074 194 K CA -0.183 55.571 56.287 -0.888 0.000 0.936 194 K CB -0.464 31.684 32.500 -0.587 0.000 1.049 194 K HN 0.578 nan 8.250 nan 0.000 0.471 195 c N 3.305 121.326 118.600 -0.964 0.000 2.668 195 c HA 0.591 5.213 4.570 0.088 0.000 0.355 195 c C -1.104 172.328 174.090 -1.096 0.000 1.277 195 c CA -0.880 54.951 56.329 -0.830 0.000 1.787 195 c CB 0.612 42.846 42.510 -0.461 0.000 2.233 195 c HN 0.715 nan 8.230 nan 0.000 0.495 196 Y N -0.620 119.402 120.300 -0.464 0.000 2.457 196 Y HA 0.491 5.093 4.550 0.088 0.000 0.343 196 Y C 0.124 175.989 175.900 -0.059 0.000 0.994 196 Y CA -0.459 57.479 58.100 -0.271 0.000 1.031 196 Y CB 1.791 40.031 38.460 -0.366 0.000 1.246 196 Y HN 0.487 nan 8.280 nan 0.000 0.449 197 T N 4.231 118.912 114.554 0.212 0.000 2.809 197 T HA 0.298 4.700 4.350 0.088 0.000 0.296 197 T C -1.004 173.729 174.700 0.055 0.000 1.015 197 T CA -0.523 61.670 62.100 0.154 0.000 0.954 197 T CB 0.117 69.039 68.868 0.091 0.000 0.950 197 T HN 0.404 nan 8.240 nan 0.000 0.450 198 F N 4.044 123.859 119.950 -0.225 0.000 2.429 198 F HA 0.374 4.954 4.527 0.087 0.000 0.348 198 F C 1.131 176.756 175.800 -0.291 0.000 1.109 198 F CA -0.430 57.199 58.000 -0.617 0.000 1.232 198 F CB 0.421 38.950 39.000 -0.785 0.000 1.157 198 F HN 0.683 nan 8.300 nan 0.000 0.564 199 N N 3.052 121.017 118.700 -1.224 0.000 2.727 199 N HA -0.246 4.547 4.740 0.088 0.000 0.249 199 N C 0.498 175.791 175.510 -0.362 0.000 1.048 199 N CA 0.738 53.275 53.050 -0.855 0.000 0.714 199 N CB -1.077 36.928 38.487 -0.804 0.000 0.959 199 N HN 0.822 nan 8.380 nan 0.000 0.544 200 A N 0.441 123.106 122.820 -0.258 0.000 2.070 200 A HA 0.290 4.663 4.320 0.088 0.000 0.220 200 A C 1.941 179.476 177.584 -0.081 0.000 1.159 200 A CA 1.376 53.352 52.037 -0.102 0.000 0.656 200 A CB -0.764 18.211 19.000 -0.041 0.000 0.800 200 A HN 1.662 nan 8.150 nan 0.000 0.453 201 G N -0.724 107.996 108.800 -0.134 0.000 2.356 201 G HA2 -0.268 3.745 3.960 0.088 0.000 0.296 201 G HA3 -0.268 3.745 3.960 0.088 0.000 0.296 201 G C -0.087 174.788 174.900 -0.041 0.000 1.022 201 G CA 0.649 45.693 45.100 -0.094 0.000 0.961 201 G HN 0.701 nan 8.290 nan 0.000 0.510 202 Q N -0.430 119.351 119.800 -0.031 0.000 2.282 202 Q HA 0.496 4.889 4.340 0.088 0.000 0.260 202 Q C -0.060 175.939 176.000 -0.002 0.000 0.964 202 Q CA -0.460 55.343 55.803 -0.001 0.000 0.880 202 Q CB 1.571 30.320 28.738 0.019 0.000 1.286 202 Q HN 0.409 nan 8.270 nan 0.000 0.445 203 D N 1.437 121.841 120.400 0.007 0.000 4.161 203 D HA -0.147 4.546 4.640 0.088 0.000 0.246 203 D C 0.699 176.998 176.300 -0.001 0.000 1.064 203 D CA 1.559 55.564 54.000 0.007 0.000 1.187 203 D CB -0.867 39.940 40.800 0.012 0.000 0.871 203 D HN 0.865 nan 8.370 nan 0.000 0.413 204 G N 2.993 111.793 108.800 -0.000 0.000 2.382 204 G HA2 -0.398 3.615 3.960 0.088 0.000 0.259 204 G HA3 -0.398 3.615 3.960 0.088 0.000 0.259 204 G C 0.360 175.253 174.900 -0.012 0.000 1.009 204 G CA 0.853 45.952 45.100 -0.003 0.000 0.625 204 G HN 0.619 nan 8.290 nan 0.000 0.541 205 K N 1.977 122.364 120.400 -0.023 0.000 2.402 205 K HA 0.226 4.599 4.320 0.088 0.000 0.279 205 K C -2.127 174.448 176.600 -0.043 0.000 1.082 205 K CA -1.094 55.168 56.287 -0.041 0.000 1.080 205 K CB 0.452 32.911 32.500 -0.070 0.000 0.899 205 K HN 0.342 nan 8.250 nan 0.000 0.469 206 P HA 0.051 nan 4.420 nan 0.000 0.263 206 P C -0.186 177.092 177.300 -0.036 0.000 1.345 206 P CA -0.122 62.964 63.100 -0.024 0.000 1.119 206 P CB 0.137 31.831 31.700 -0.011 0.000 1.363 207 R N 2.106 122.583 120.500 -0.039 0.000 2.538 207 R HA 0.004 4.397 4.340 0.088 0.000 0.273 207 R C 0.612 176.895 176.300 -0.028 0.000 0.967 207 R CA 0.018 56.087 56.100 -0.052 0.000 1.101 207 R CB -0.040 30.246 30.300 -0.024 0.000 0.908 207 R HN 0.463 nan 8.270 nan 0.000 0.411 208 L N 5.017 126.200 121.223 -0.066 0.000 2.380 208 L HA 0.278 4.671 4.340 0.088 0.000 0.273 208 L C 0.609 177.574 176.870 0.158 0.000 1.138 208 L CA -0.108 54.730 54.840 -0.004 0.000 0.832 208 L CB 0.379 42.246 42.059 -0.321 0.000 1.124 208 L HN 0.538 nan 8.230 nan 0.000 0.454 209 I N -1.169 119.530 120.570 0.216 0.000 2.750 209 I HA 0.690 4.913 4.170 0.088 0.000 0.308 209 I C -0.382 175.876 176.117 0.235 0.000 1.016 209 I CA -0.395 61.022 61.300 0.194 0.000 1.098 209 I CB 2.174 40.231 38.000 0.096 0.000 1.279 209 I HN 0.351 nan 8.210 nan 0.000 0.454 210 T N 3.943 118.603 114.554 0.176 0.000 2.863 210 T HA 0.435 4.838 4.350 0.088 0.000 0.285 210 T C 0.119 174.848 174.700 0.049 0.000 1.009 210 T CA -0.381 61.802 62.100 0.138 0.000 0.989 210 T CB 2.182 71.185 68.868 0.224 0.000 1.004 210 T HN 0.719 nan 8.240 nan 0.000 0.455 211 M N 1.308 120.931 119.600 0.039 0.000 2.999 211 M HA 0.370 4.903 4.480 0.088 0.000 0.246 211 M C 0.296 176.614 176.300 0.029 0.000 1.478 211 M CA 1.008 56.319 55.300 0.018 0.000 1.243 211 M CB 0.308 32.915 32.600 0.011 0.000 1.213 211 M HN 0.602 nan 8.290 nan 0.000 0.564 212 K N -1.402 119.029 120.400 0.052 0.000 2.197 212 K HA 0.753 5.126 4.320 0.088 0.000 0.247 212 K C -0.123 176.554 176.600 0.128 0.000 1.077 212 K CA -1.040 55.288 56.287 0.070 0.000 0.882 212 K CB 0.266 32.792 32.500 0.042 0.000 1.396 212 K HN 0.060 nan 8.250 nan 0.000 0.482 213 G N -1.000 107.878 108.800 0.131 0.000 2.425 213 G HA2 0.580 4.593 3.960 0.088 0.000 0.302 213 G HA3 0.580 4.593 3.960 0.088 0.000 0.302 213 G C -0.235 174.743 174.900 0.131 0.000 1.159 213 G CA -0.232 44.984 45.100 0.194 0.000 0.865 213 G HN 0.909 nan 8.290 nan 0.000 0.515 214 G N -0.314 108.589 108.800 0.171 0.000 2.406 214 G HA2 0.304 4.317 3.960 0.088 0.000 0.680 214 G HA3 0.304 4.317 3.960 0.088 0.000 0.680 214 G C 0.807 175.483 174.900 -0.374 0.000 1.338 214 G CA 0.595 45.618 45.100 -0.129 0.000 0.941 214 G HN 1.552 nan 8.290 nan 0.000 0.633 215 T N -1.952 112.109 114.554 -0.820 0.000 2.803 215 T HA 0.033 4.436 4.350 0.088 0.000 0.269 215 T C 2.551 177.118 174.700 -0.222 0.000 1.052 215 T CA 2.276 63.946 62.100 -0.717 0.000 1.136 215 T CB -0.445 68.130 68.868 -0.488 0.000 0.864 215 T HN 1.908 nan 8.240 nan 0.000 0.467 216 G N 0.916 109.607 108.800 -0.183 0.000 2.443 216 G HA2 -0.131 3.882 3.960 0.088 0.000 0.219 216 G HA3 -0.131 3.882 3.960 0.088 0.000 0.219 216 G C 1.451 176.268 174.900 -0.138 0.000 1.131 216 G CA 0.243 45.264 45.100 -0.132 0.000 0.775 216 G HN 0.582 nan 8.290 nan 0.000 0.547 217 N N 0.492 119.141 118.700 -0.084 0.000 2.322 217 N HA 0.188 4.981 4.740 0.088 0.000 0.216 217 N C 0.694 176.135 175.510 -0.115 0.000 1.144 217 N CA 0.215 53.210 53.050 -0.091 0.000 0.830 217 N CB 0.409 38.916 38.487 0.032 0.000 1.034 217 N HN 0.342 nan 8.380 nan 0.000 0.484 218 G N 0.047 108.765 108.800 -0.137 0.000 3.058 218 G HA2 0.422 4.435 3.960 0.088 0.000 0.282 218 G HA3 0.422 4.435 3.960 0.088 0.000 0.282 218 G C -1.639 173.200 174.900 -0.102 0.000 1.248 218 G CA -0.476 44.600 45.100 -0.038 0.000 0.822 218 G HN 0.107 nan 8.290 nan 0.000 0.579 219 L N 0.266 121.616 121.223 0.211 0.000 2.307 219 L HA 0.761 5.154 4.340 0.088 0.000 0.282 219 L C -0.210 176.739 176.870 0.132 0.000 1.051 219 L CA -0.531 54.420 54.840 0.184 0.000 0.804 219 L CB 1.626 43.784 42.059 0.165 0.000 1.197 219 L HN 0.612 nan 8.230 nan 0.000 0.431 220 E N 5.481 125.733 120.200 0.087 0.000 2.224 220 E HA 0.592 4.995 4.350 0.088 0.000 0.265 220 E C -1.521 175.111 176.600 0.053 0.000 0.878 220 E CA -0.712 55.728 56.400 0.066 0.000 0.759 220 E CB 1.456 31.193 29.700 0.061 0.000 1.164 220 E HN 0.675 nan 8.360 nan 0.000 0.414 221 I N 1.283 121.847 120.570 -0.011 0.000 2.582 221 I HA 0.507 4.729 4.170 0.088 0.000 0.292 221 I C -0.907 175.157 176.117 -0.090 0.000 1.066 221 I CA -1.061 60.210 61.300 -0.047 0.000 1.053 221 I CB 2.026 39.964 38.000 -0.103 0.000 1.241 221 I HN 0.494 nan 8.210 nan 0.000 0.421 222 M N 6.910 126.464 119.600 -0.076 0.000 2.205 222 M HA 0.617 5.150 4.480 0.088 0.000 0.344 222 M C -1.936 174.261 176.300 -0.172 0.000 1.085 222 M CA -0.569 54.667 55.300 -0.106 0.000 1.001 222 M CB 1.501 34.071 32.600 -0.050 0.000 1.626 222 M HN 0.679 nan 8.290 nan 0.000 0.442 223 L N 3.352 124.459 121.223 -0.194 0.000 2.381 223 L HA 0.459 4.852 4.340 0.088 0.000 0.268 223 L C -1.066 175.705 176.870 -0.165 0.000 0.997 223 L CA -0.934 53.783 54.840 -0.205 0.000 0.818 223 L CB 2.160 44.065 42.059 -0.257 0.000 1.310 223 L HN 0.613 nan 8.230 nan 0.000 0.416 224 D N 2.499 122.819 120.400 -0.133 0.000 2.412 224 D HA 0.252 4.944 4.640 0.088 0.000 0.224 224 D C 0.886 177.174 176.300 -0.020 0.000 1.093 224 D CA -0.477 53.486 54.000 -0.061 0.000 0.850 224 D CB 1.106 41.905 40.800 -0.002 0.000 1.046 224 D HN 0.498 nan 8.370 nan 0.000 0.507 225 I N 0.267 120.807 120.570 -0.049 0.000 3.001 225 I HA 0.024 4.247 4.170 0.088 0.000 0.268 225 I C 0.204 176.378 176.117 0.094 0.000 1.267 225 I CA 0.066 61.354 61.300 -0.020 0.000 1.472 225 I CB -0.565 37.414 38.000 -0.036 0.000 1.089 225 I HN 0.376 nan 8.210 nan 0.000 0.468 226 Q N 1.546 121.395 119.800 0.080 0.000 2.456 226 Q HA -0.200 4.193 4.340 0.088 0.000 0.325 226 Q C 0.650 176.757 176.000 0.179 0.000 1.453 226 Q CA 0.468 56.398 55.803 0.212 0.000 0.848 226 Q CB -1.472 27.489 28.738 0.372 0.000 1.123 226 Q HN 0.679 nan 8.270 nan 0.000 0.374 227 Q N 0.736 120.418 119.800 -0.196 0.000 2.234 227 Q HA -0.186 4.207 4.340 0.088 0.000 0.206 227 Q C 1.549 177.477 176.000 -0.121 0.000 0.980 227 Q CA 1.609 57.128 55.803 -0.473 0.000 0.869 227 Q CB 0.026 28.415 28.738 -0.582 0.000 0.912 227 Q HN 0.704 nan 8.270 nan 0.000 0.436 228 D N -0.107 120.319 120.400 0.043 0.000 2.378 228 D HA -0.142 4.551 4.640 0.088 0.000 0.227 228 D C 0.890 177.324 176.300 0.224 0.000 1.012 228 D CA 0.679 54.765 54.000 0.144 0.000 0.905 228 D CB 0.083 41.025 40.800 0.237 0.000 0.895 228 D HN 0.159 nan 8.370 nan 0.000 0.532 229 E N -0.569 119.814 120.200 0.304 0.000 2.526 229 E HA 0.018 4.421 4.350 0.088 0.000 0.208 229 E C -0.384 176.460 176.600 0.405 0.000 0.997 229 E CA -0.415 56.190 56.400 0.341 0.000 0.961 229 E CB 0.228 30.090 29.700 0.270 0.000 1.030 229 E HN 0.277 nan 8.360 nan 0.000 0.483 230 Y N 1.090 121.469 120.300 0.131 0.000 2.442 230 Y HA 0.082 4.685 4.550 0.088 0.000 0.330 230 Y C 1.048 176.946 175.900 -0.004 0.000 1.129 230 Y CA -0.407 57.749 58.100 0.093 0.000 1.365 230 Y CB 0.368 38.850 38.460 0.037 0.000 1.233 230 Y HN -0.068 nan 8.280 nan 0.000 0.529 231 L N 6.939 128.223 121.223 0.103 0.000 2.540 231 L HA 0.046 4.439 4.340 0.088 0.000 0.276 231 L C -1.879 174.892 176.870 -0.164 0.000 1.212 231 L CA -1.563 53.265 54.840 -0.020 0.000 0.893 231 L CB 0.244 42.332 42.059 0.048 0.000 1.138 231 L HN 0.450 nan 8.230 nan 0.000 0.491 232 P HA -0.025 nan 4.420 nan 0.000 0.264 232 P C -0.797 176.221 177.300 -0.469 0.000 1.183 232 P CA -0.070 62.762 63.100 -0.446 0.000 0.763 232 P CB 0.462 31.725 31.700 -0.729 0.000 0.807 233 V N 5.054 124.882 119.914 -0.143 0.000 2.348 233 V HA 0.131 4.304 4.120 0.088 0.000 0.270 233 V C 0.166 176.408 176.094 0.246 0.000 1.037 233 V CA -0.014 62.302 62.300 0.026 0.000 0.872 233 V CB 0.485 32.422 31.823 0.190 0.000 1.002 233 V HN 0.716 nan 8.190 nan 0.000 0.464 234 W N 3.332 124.689 121.300 0.095 0.000 2.940 234 W HA 0.538 5.251 4.660 0.088 0.000 0.297 234 W C 0.911 177.481 176.519 0.086 0.000 1.149 234 W CA 0.110 57.501 57.345 0.076 0.000 1.564 234 W CB 0.270 29.762 29.460 0.052 0.000 1.010 234 W HN 0.652 nan 8.180 nan 0.000 0.578 235 G N 0.581 109.561 108.800 0.299 0.000 2.827 235 G HA2 0.503 4.516 3.960 0.088 0.000 0.296 235 G HA3 0.503 4.516 3.960 0.088 0.000 0.296 235 G C -1.233 173.790 174.900 0.205 0.000 1.362 235 G CA -0.758 44.476 45.100 0.223 0.000 0.809 235 G HN -0.098 nan 8.290 nan 0.000 0.522 236 E N -0.000 120.299 120.200 0.166 0.000 2.145 236 E HA 0.573 4.976 4.350 0.088 0.000 0.270 236 E C -0.771 175.860 176.600 0.051 0.000 0.906 236 E CA -0.728 55.733 56.400 0.102 0.000 0.761 236 E CB 1.648 31.443 29.700 0.158 0.000 1.116 236 E HN 0.559 nan 8.360 nan 0.000 0.408 237 T N -0.820 113.738 114.554 0.008 0.000 2.865 237 T HA 0.223 4.625 4.350 0.088 0.000 0.294 237 T C 0.074 174.769 174.700 -0.008 0.000 1.119 237 T CA -0.830 61.282 62.100 0.021 0.000 1.007 237 T CB 1.291 70.186 68.868 0.045 0.000 1.225 237 T HN 0.135 nan 8.240 nan 0.000 0.515 238 D N 0.109 120.522 120.400 0.023 0.000 2.392 238 D HA 0.070 4.763 4.640 0.088 0.000 0.228 238 D C 1.168 177.468 176.300 0.001 0.000 1.003 238 D CA 0.768 54.772 54.000 0.007 0.000 0.917 238 D CB 0.104 40.933 40.800 0.048 0.000 0.890 238 D HN 0.618 nan 8.370 nan 0.000 0.532 239 E N -0.894 119.327 120.200 0.034 0.000 2.413 239 E HA 0.058 4.461 4.350 0.088 0.000 0.203 239 E C 0.540 177.154 176.600 0.022 0.000 0.957 239 E CA 0.220 56.657 56.400 0.061 0.000 0.950 239 E CB 0.523 30.322 29.700 0.166 0.000 0.957 239 E HN 0.202 nan 8.360 nan 0.000 0.497 240 T N -0.944 113.599 114.554 -0.019 0.000 2.929 240 T HA 0.667 5.070 4.350 0.088 0.000 0.284 240 T C 0.181 174.777 174.700 -0.173 0.000 1.014 240 T CA -0.773 61.289 62.100 -0.063 0.000 1.051 240 T CB 1.730 70.572 68.868 -0.042 0.000 1.028 240 T HN -0.002 nan 8.240 nan 0.000 0.485 241 S N 0.521 116.120 115.700 -0.168 0.000 2.595 241 S HA 0.623 5.146 4.470 0.088 0.000 0.281 241 S C -0.451 174.064 174.600 -0.141 0.000 1.117 241 S CA -0.959 57.092 58.200 -0.248 0.000 0.873 241 S CB 1.046 64.209 63.200 -0.062 0.000 1.108 241 S HN 0.481 nan 8.310 nan 0.000 0.477 242 F N 0.367 120.366 119.950 0.082 0.000 2.765 242 F HA 0.420 5.000 4.527 0.088 0.000 0.302 242 F C 0.583 176.435 175.800 0.086 0.000 1.111 242 F CA -0.499 57.549 58.000 0.080 0.000 1.359 242 F CB -0.533 38.505 39.000 0.063 0.000 1.097 242 F HN 0.502 nan 8.300 nan 0.000 0.577 243 E N 0.131 120.462 120.200 0.218 0.000 2.195 243 E HA 0.653 5.055 4.350 0.088 0.000 0.271 243 E C -0.407 176.314 176.600 0.203 0.000 0.923 243 E CA -0.569 55.934 56.400 0.172 0.000 0.790 243 E CB 1.699 31.473 29.700 0.122 0.000 1.155 243 E HN 0.055 nan 8.360 nan 0.000 0.402 244 A N 1.909 124.813 122.820 0.140 0.000 2.306 244 A HA 0.906 5.279 4.320 0.088 0.000 0.314 244 A C 0.426 178.050 177.584 0.067 0.000 1.164 244 A CA 0.371 52.477 52.037 0.115 0.000 0.822 244 A CB 0.729 19.658 19.000 -0.118 0.000 1.130 244 A HN 0.708 nan 8.150 nan 0.000 0.496 245 G N -0.162 108.681 108.800 0.073 0.000 2.302 245 G HA2 0.441 4.454 3.960 0.088 0.000 0.264 245 G HA3 0.441 4.454 3.960 0.088 0.000 0.264 245 G C -0.889 173.983 174.900 -0.048 0.000 1.335 245 G CA -0.168 44.932 45.100 0.000 0.000 0.982 245 G HN 1.906 nan 8.290 nan 0.000 0.473 246 I N -2.968 117.543 120.570 -0.098 0.000 2.969 246 I HA 0.914 5.136 4.170 0.088 0.000 0.307 246 I C -0.846 175.143 176.117 -0.213 0.000 1.149 246 I CA -1.387 59.820 61.300 -0.155 0.000 1.008 246 I CB 2.437 40.377 38.000 -0.100 0.000 1.232 246 I HN 0.515 nan 8.210 nan 0.000 0.435 247 K N 2.606 122.825 120.400 -0.300 0.000 2.182 247 K HA 0.786 5.158 4.320 0.088 0.000 0.262 247 K C -1.359 175.066 176.600 -0.291 0.000 0.957 247 K CA -0.506 55.594 56.287 -0.311 0.000 0.842 247 K CB 1.883 34.166 32.500 -0.361 0.000 1.099 247 K HN 0.581 nan 8.250 nan 0.000 0.438 248 V N 3.182 122.786 119.914 -0.518 0.000 2.823 248 V HA 0.531 4.703 4.120 0.088 0.000 0.312 248 V C -0.999 174.745 176.094 -0.584 0.000 1.072 248 V CA -0.921 61.022 62.300 -0.596 0.000 0.937 248 V CB 1.824 33.079 31.823 -0.947 0.000 1.013 248 V HN 0.738 nan 8.190 nan 0.000 0.430 249 Q N 2.652 122.350 119.800 -0.171 0.000 2.268 249 Q HA 0.585 4.978 4.340 0.088 0.000 0.266 249 Q C -1.922 174.150 176.000 0.120 0.000 1.006 249 Q CA -0.563 55.282 55.803 0.071 0.000 0.824 249 Q CB 2.366 31.186 28.738 0.136 0.000 1.306 249 Q HN 0.794 nan 8.270 nan 0.000 0.424 250 I N 4.972 125.612 120.570 0.116 0.000 2.304 250 I HA 0.335 4.557 4.170 0.088 0.000 0.291 250 I C -0.448 175.606 176.117 -0.105 0.000 1.018 250 I CA -0.395 60.804 61.300 -0.168 0.000 1.260 250 I CB 0.483 38.279 38.000 -0.340 0.000 1.390 250 I HN 0.667 nan 8.210 nan 0.000 0.475 251 H N 2.195 121.210 119.070 -0.092 0.000 2.977 251 H HA 0.541 5.149 4.556 0.087 0.000 0.350 251 H C -0.740 174.673 175.328 0.140 0.000 1.238 251 H CA -1.044 55.069 56.048 0.107 0.000 1.124 251 H CB 0.660 30.463 29.762 0.069 0.000 1.866 251 H HN 0.314 nan 8.280 nan 0.000 0.550 252 S N 0.532 116.464 115.700 0.387 0.000 2.572 252 S HA -0.050 4.473 4.470 0.088 0.000 0.279 252 S C 0.988 175.732 174.600 0.240 0.000 1.341 252 S CA -0.331 58.026 58.200 0.260 0.000 1.043 252 S CB 0.765 64.080 63.200 0.191 0.000 0.887 252 S HN 0.701 nan 8.310 nan 0.000 0.516 253 Q N 1.446 121.324 119.800 0.130 0.000 2.181 253 Q HA -0.161 4.232 4.340 0.088 0.000 0.205 253 Q C 0.738 176.808 176.000 0.116 0.000 0.980 253 Q CA 1.785 57.649 55.803 0.101 0.000 0.862 253 Q CB -0.121 28.643 28.738 0.043 0.000 0.905 253 Q HN 0.810 nan 8.270 nan 0.000 0.429 254 D N -0.455 120.004 120.400 0.099 0.000 2.587 254 D HA 0.056 4.749 4.640 0.088 0.000 0.233 254 D C -0.680 175.643 176.300 0.038 0.000 1.213 254 D CA -0.286 53.757 54.000 0.073 0.000 0.827 254 D CB -0.237 40.603 40.800 0.067 0.000 1.006 254 D HN 0.320 nan 8.370 nan 0.000 0.490 255 E N -0.484 119.738 120.200 0.035 0.000 2.275 255 E HA 0.450 4.852 4.350 0.088 0.000 0.270 255 E C -3.026 173.439 176.600 -0.224 0.000 0.882 255 E CA -2.359 53.988 56.400 -0.088 0.000 0.758 255 E CB 2.371 32.040 29.700 -0.050 0.000 1.195 255 E HN -0.165 nan 8.360 nan 0.000 0.419 256 P HA 0.217 nan 4.420 nan 0.000 0.274 256 P C -2.430 174.567 177.300 -0.505 0.000 1.237 256 P CA -1.466 61.392 63.100 -0.405 0.000 0.793 256 P CB -0.005 31.386 31.700 -0.515 0.000 0.977 257 P HA 0.208 nan 4.420 nan 0.000 0.277 257 P C -0.554 176.640 177.300 -0.177 0.000 1.240 257 P CA -0.228 62.642 63.100 -0.383 0.000 0.798 257 P CB 0.569 32.145 31.700 -0.207 0.000 0.979 258 L N 3.176 124.332 121.223 -0.111 0.000 2.960 258 L HA 0.348 4.741 4.340 0.088 0.000 0.274 258 L C 1.233 178.090 176.870 -0.022 0.000 1.327 258 L CA -0.068 54.737 54.840 -0.059 0.000 0.860 258 L CB -0.720 41.307 42.059 -0.054 0.000 1.239 258 L HN 0.290 nan 8.230 nan 0.000 0.551 259 I N -0.612 119.955 120.570 -0.005 0.000 2.454 259 I HA -0.232 3.991 4.170 0.088 0.000 0.254 259 I C 1.807 177.989 176.117 0.108 0.000 1.156 259 I CA 1.357 62.690 61.300 0.054 0.000 1.433 259 I CB 0.338 38.378 38.000 0.066 0.000 1.082 259 I HN 0.591 nan 8.210 nan 0.000 0.432 260 D N -0.115 120.299 120.400 0.023 0.000 2.123 260 D HA -0.243 4.449 4.640 0.088 0.000 0.196 260 D C 2.074 178.362 176.300 -0.019 0.000 0.992 260 D CA 1.553 55.503 54.000 -0.083 0.000 0.833 260 D CB 0.176 40.821 40.800 -0.258 0.000 0.954 260 D HN 0.312 nan 8.370 nan 0.000 0.455 261 Q N -1.027 118.765 119.800 -0.013 0.000 2.287 261 Q HA 0.123 4.516 4.340 0.088 0.000 0.201 261 Q C 1.898 177.912 176.000 0.024 0.000 0.946 261 Q CA 0.465 56.266 55.803 -0.004 0.000 0.868 261 Q CB -0.038 28.689 28.738 -0.018 0.000 0.967 261 Q HN 0.293 nan 8.270 nan 0.000 0.516 262 L N -0.150 121.094 121.223 0.034 0.000 2.513 262 L HA 0.242 4.634 4.340 0.088 0.000 0.222 262 L C 1.126 178.054 176.870 0.097 0.000 1.096 262 L CA 0.379 55.253 54.840 0.057 0.000 0.857 262 L CB -0.527 41.561 42.059 0.048 0.000 1.026 262 L HN 0.022 nan 8.230 nan 0.000 0.469 263 G N -0.639 108.212 108.800 0.086 0.000 2.606 263 G HA2 0.312 4.324 3.960 0.088 0.000 0.252 263 G HA3 0.312 4.324 3.960 0.088 0.000 0.252 263 G C -0.539 174.436 174.900 0.125 0.000 1.206 263 G CA -0.320 44.825 45.100 0.074 0.000 0.861 263 G HN 0.118 nan 8.290 nan 0.000 0.561 264 F N -0.795 119.164 119.950 0.015 0.000 2.470 264 F HA 0.780 5.360 4.527 0.088 0.000 0.329 264 F C 0.422 176.214 175.800 -0.015 0.000 1.072 264 F CA -1.312 56.686 58.000 -0.004 0.000 0.989 264 F CB 1.315 40.302 39.000 -0.021 0.000 1.193 264 F HN 0.635 nan 8.300 nan 0.000 0.481 265 G N 0.804 109.664 108.800 0.099 0.000 2.425 265 G HA2 0.549 4.561 3.960 0.088 0.000 0.302 265 G HA3 0.549 4.561 3.960 0.088 0.000 0.302 265 G C -1.631 173.296 174.900 0.045 0.000 1.159 265 G CA -0.830 44.267 45.100 -0.006 0.000 0.865 265 G HN 0.703 nan 8.290 nan 0.000 0.515 266 V N 0.941 120.833 119.914 -0.037 0.000 2.483 266 V HA 0.639 4.812 4.120 0.088 0.000 0.297 266 V C 0.446 176.532 176.094 -0.013 0.000 1.027 266 V CA -0.942 61.351 62.300 -0.012 0.000 0.855 266 V CB 1.167 32.965 31.823 -0.041 0.000 0.995 266 V HN 1.113 nan 8.190 nan 0.000 0.424 267 A N 7.468 130.295 122.820 0.012 0.000 2.327 267 A HA 0.835 5.207 4.320 0.088 0.000 0.283 267 A C -2.331 175.370 177.584 0.194 0.000 1.127 267 A CA -1.480 50.613 52.037 0.093 0.000 0.810 267 A CB 0.387 19.436 19.000 0.081 0.000 1.066 267 A HN 0.612 nan 8.150 nan 0.000 0.492 268 P HA 0.329 nan 4.420 nan 0.000 0.275 268 P C 0.600 177.916 177.300 0.027 0.000 1.228 268 P CA 1.150 64.272 63.100 0.038 0.000 0.786 268 P CB 1.039 32.705 31.700 -0.056 0.000 0.927 269 G N 0.583 109.327 108.800 -0.093 0.000 2.142 269 G HA2 -0.186 3.827 3.960 0.088 0.000 0.225 269 G HA3 -0.186 3.827 3.960 0.088 0.000 0.225 269 G C -0.518 174.033 174.900 -0.581 0.000 1.015 269 G CA -0.420 44.497 45.100 -0.304 0.000 0.716 269 G HN 0.418 nan 8.290 nan 0.000 0.508 270 F N -1.129 118.793 119.950 -0.047 0.000 2.626 270 F HA 0.627 5.207 4.527 0.088 0.000 0.311 270 F C 0.092 175.848 175.800 -0.072 0.000 1.088 270 F CA -0.960 57.017 58.000 -0.038 0.000 0.949 270 F CB 1.852 40.838 39.000 -0.024 0.000 1.322 270 F HN 0.069 nan 8.300 nan 0.000 0.461 271 Q N 1.386 121.258 119.800 0.119 0.000 2.314 271 Q HA 0.495 4.888 4.340 0.088 0.000 0.259 271 Q C -1.450 174.460 176.000 -0.149 0.000 0.951 271 Q CA -0.390 55.361 55.803 -0.087 0.000 0.909 271 Q CB 1.406 30.036 28.738 -0.180 0.000 1.236 271 Q HN 0.737 nan 8.270 nan 0.000 0.444 272 T N 4.954 119.385 114.554 -0.205 0.000 2.770 272 T HA 0.409 4.812 4.350 0.088 0.000 0.283 272 T C -0.827 173.745 174.700 -0.214 0.000 0.988 272 T CA -0.292 61.733 62.100 -0.124 0.000 0.957 272 T CB 0.123 68.980 68.868 -0.019 0.000 0.930 272 T HN 0.352 nan 8.240 nan 0.000 0.443 273 F N 2.120 122.127 119.950 0.094 0.000 2.411 273 F HA 0.476 5.056 4.527 0.088 0.000 0.350 273 F C 0.253 176.046 175.800 -0.011 0.000 1.114 273 F CA -0.996 57.104 58.000 0.167 0.000 1.135 273 F CB 1.085 40.237 39.000 0.255 0.000 1.120 273 F HN 0.187 nan 8.300 nan 0.000 0.495 274 V N 2.828 122.737 119.914 -0.010 0.000 2.284 274 V HA 0.216 4.389 4.120 0.088 0.000 0.274 274 V C -0.031 175.586 176.094 -0.796 0.000 1.023 274 V CA -0.685 61.422 62.300 -0.321 0.000 0.808 274 V CB 1.025 32.680 31.823 -0.280 0.000 1.035 274 V HN 0.780 nan 8.190 nan 0.000 0.445 275 S N 4.196 119.426 115.700 -0.783 0.000 2.499 275 S HA 0.430 4.953 4.470 0.088 0.000 0.275 275 S C -0.067 174.206 174.600 -0.545 0.000 1.257 275 S CA -0.190 57.461 58.200 -0.914 0.000 1.050 275 S CB 0.108 63.086 63.200 -0.369 0.000 0.937 275 S HN 0.784 nan 8.310 nan 0.000 0.490 276 C N 3.490 122.443 119.300 -0.578 0.000 2.630 276 C HA 0.748 5.261 4.460 0.088 0.000 0.346 276 C C -0.296 174.622 174.990 -0.120 0.000 1.245 276 C CA -0.684 58.030 59.018 -0.507 0.000 1.804 276 C CB 1.676 28.788 27.740 -1.046 0.000 2.279 276 C HN 0.913 nan 8.230 nan 0.000 0.498 277 Q N 0.941 120.807 119.800 0.110 0.000 2.280 277 Q HA 0.271 4.663 4.340 0.088 0.000 0.259 277 Q C -1.332 174.895 176.000 0.377 0.000 0.964 277 Q CA -0.116 55.898 55.803 0.351 0.000 0.844 277 Q CB 1.536 30.363 28.738 0.150 0.000 1.334 277 Q HN 0.833 nan 8.270 nan 0.000 0.423 278 E N 3.262 123.743 120.200 0.469 0.000 2.223 278 E HA 0.126 4.528 4.350 0.088 0.000 0.282 278 E C -1.041 175.523 176.600 -0.061 0.000 1.046 278 E CA -0.059 56.452 56.400 0.183 0.000 0.857 278 E CB 0.784 30.643 29.700 0.264 0.000 1.055 278 E HN 0.469 nan 8.360 nan 0.000 0.409 279 Q N 4.146 123.823 119.800 -0.205 0.000 2.368 279 Q HA 0.315 4.708 4.340 0.088 0.000 0.263 279 Q C -0.684 175.167 176.000 -0.248 0.000 1.009 279 Q CA -0.773 54.891 55.803 -0.232 0.000 0.818 279 Q CB 1.886 30.526 28.738 -0.163 0.000 1.239 279 Q HN 0.254 nan 8.270 nan 0.000 0.464 280 R N 2.969 123.292 120.500 -0.293 0.000 2.207 280 R HA 0.374 4.767 4.340 0.088 0.000 0.334 280 R C -1.406 174.757 176.300 -0.229 0.000 1.013 280 R CA -0.132 55.840 56.100 -0.213 0.000 0.858 280 R CB 0.284 30.478 30.300 -0.177 0.000 1.094 280 R HN 0.545 nan 8.270 nan 0.000 0.457 281 L N 6.594 127.690 121.223 -0.212 0.000 2.298 281 L HA 0.501 4.894 4.340 0.088 0.000 0.284 281 L C -0.554 176.029 176.870 -0.478 0.000 1.013 281 L CA -0.312 54.317 54.840 -0.351 0.000 0.824 281 L CB 1.429 43.334 42.059 -0.257 0.000 1.221 281 L HN 0.576 nan 8.230 nan 0.000 0.418 282 I N 3.129 123.368 120.570 -0.551 0.000 2.404 282 I HA 0.427 4.650 4.170 0.088 0.000 0.293 282 I C -0.708 175.035 176.117 -0.623 0.000 0.992 282 I CA -0.477 60.564 61.300 -0.432 0.000 1.149 282 I CB 1.189 39.055 38.000 -0.223 0.000 1.315 282 I HN 0.365 nan 8.210 nan 0.000 0.446 283 Y N 4.917 125.170 120.300 -0.078 0.000 2.650 283 Y HA 0.650 5.253 4.550 0.088 0.000 0.331 283 Y C -0.297 175.536 175.900 -0.111 0.000 1.082 283 Y CA -1.045 56.992 58.100 -0.107 0.000 1.171 283 Y CB 1.083 39.497 38.460 -0.077 0.000 1.326 283 Y HN 0.253 nan 8.280 nan 0.000 0.513 284 L N 3.176 124.427 121.223 0.047 0.000 2.295 284 L HA 0.486 4.879 4.340 0.088 0.000 0.285 284 L C -2.394 174.522 176.870 0.076 0.000 1.035 284 L CA -1.976 52.859 54.840 -0.008 0.000 0.806 284 L CB 1.334 43.342 42.059 -0.085 0.000 1.214 284 L HN 0.302 nan 8.230 nan 0.000 0.426 285 P HA 0.058 nan 4.420 nan 0.000 0.271 285 P C -1.975 175.399 177.300 0.124 0.000 1.238 285 P CA -0.815 62.338 63.100 0.089 0.000 0.794 285 P CB -0.100 31.647 31.700 0.080 0.000 0.959 286 P HA -0.265 nan 4.420 nan 0.000 0.224 286 P C -1.157 176.082 177.300 -0.102 0.000 1.031 286 P CA 3.166 66.249 63.100 -0.027 0.000 1.031 286 P CB -2.327 29.344 31.700 -0.048 0.000 0.742 287 P HA -0.135 nan 4.420 nan 0.000 0.218 287 P C 1.614 178.474 177.300 -0.733 0.000 1.148 287 P CA 1.501 64.181 63.100 -0.699 0.000 0.822 287 P CB -0.474 30.524 31.700 -1.170 0.000 0.784 288 W N -0.520 120.653 121.300 -0.212 0.000 2.640 288 W HA 0.377 5.089 4.660 0.087 0.000 0.271 288 W C 0.920 177.431 176.519 -0.013 0.000 1.218 288 W CA 0.669 57.975 57.345 -0.066 0.000 1.382 288 W CB -0.169 29.282 29.460 -0.014 0.000 1.067 288 W HN -0.141 nan 8.180 nan 0.000 0.590 289 G N 0.698 109.606 108.800 0.180 0.000 2.690 289 G HA2 0.319 4.332 3.960 0.088 0.000 0.291 289 G HA3 0.319 4.332 3.960 0.088 0.000 0.291 289 G C -1.823 173.092 174.900 0.025 0.000 1.403 289 G CA -0.563 44.584 45.100 0.079 0.000 0.864 289 G HN -0.129 nan 8.290 nan 0.000 0.480 290 D N -0.446 119.947 120.400 -0.012 0.000 2.524 290 D HA 0.351 5.044 4.640 0.088 0.000 0.222 290 D C 0.749 177.016 176.300 -0.055 0.000 1.142 290 D CA -0.649 53.330 54.000 -0.035 0.000 0.973 290 D CB 0.202 40.977 40.800 -0.042 0.000 1.025 290 D HN 0.544 nan 8.370 nan 0.000 0.519 291 c N 0.761 119.340 118.600 -0.036 0.000 2.365 291 c HA 0.678 5.301 4.570 0.088 0.000 0.349 291 c C 0.151 174.215 174.090 -0.044 0.000 1.191 291 c CA -1.044 55.262 56.329 -0.038 0.000 2.114 291 c CB 1.247 43.770 42.510 0.021 0.000 2.367 291 c HN 0.510 nan 8.230 nan 0.000 0.530 292 K N 2.054 122.418 120.400 -0.061 0.000 2.110 292 K HA 0.570 4.942 4.320 0.088 0.000 0.263 292 K C 0.346 176.896 176.600 -0.083 0.000 0.975 292 K CA -0.060 56.140 56.287 -0.144 0.000 0.895 292 K CB 1.573 33.849 32.500 -0.373 0.000 1.060 292 K HN 1.050 nan 8.250 nan 0.000 0.448 293 A N 2.066 124.832 122.820 -0.091 0.000 2.565 293 A HA -0.032 4.341 4.320 0.088 0.000 0.237 293 A C 1.413 179.006 177.584 0.015 0.000 1.053 293 A CA 0.697 52.715 52.037 -0.031 0.000 0.755 293 A CB -0.005 18.972 19.000 -0.038 0.000 0.980 293 A HN 0.954 nan 8.150 nan 0.000 0.506 294 T N -0.060 114.528 114.554 0.056 0.000 2.701 294 T HA -0.112 4.291 4.350 0.088 0.000 0.263 294 T C 1.249 176.006 174.700 0.095 0.000 1.040 294 T CA 1.734 63.893 62.100 0.098 0.000 1.147 294 T CB -0.755 68.160 68.868 0.077 0.000 0.865 294 T HN 0.964 nan 8.240 nan 0.000 0.426 295 T N 1.920 116.510 114.554 0.060 0.000 3.462 295 T HA 0.459 4.862 4.350 0.088 0.000 0.257 295 T C 0.928 175.660 174.700 0.053 0.000 1.015 295 T CA 0.626 62.758 62.100 0.054 0.000 1.135 295 T CB -1.791 67.099 68.868 0.035 0.000 1.061 295 T HN 1.072 nan 8.240 nan 0.000 0.772 296 G N 3.483 112.335 108.800 0.087 0.000 2.697 296 G HA2 -0.197 3.816 3.960 0.088 0.000 0.240 296 G HA3 -0.197 3.816 3.960 0.088 0.000 0.240 296 G C -0.636 174.286 174.900 0.037 0.000 1.346 296 G CA -0.089 45.064 45.100 0.087 0.000 0.887 296 G HN 0.715 nan 8.290 nan 0.000 0.569 297 D N 0.171 120.574 120.400 0.004 0.000 2.402 297 D HA 0.567 5.260 4.640 0.088 0.000 0.252 297 D C -0.853 175.464 176.300 0.029 0.000 1.294 297 D CA -0.102 53.917 54.000 0.032 0.000 0.948 297 D CB 0.967 41.771 40.800 0.006 0.000 1.202 297 D HN 0.424 nan 8.370 nan 0.000 0.561 298 S N 3.533 119.288 115.700 0.091 0.000 2.789 298 S HA 0.271 4.794 4.470 0.088 0.000 0.286 298 S C 0.170 174.802 174.600 0.053 0.000 1.153 298 S CA -0.632 57.621 58.200 0.089 0.000 1.084 298 S CB 1.900 65.237 63.200 0.229 0.000 1.036 298 S HN 0.496 nan 8.310 nan 0.000 0.484 299 E N 0.881 121.034 120.200 -0.078 0.000 3.259 299 E HA -0.266 4.137 4.350 0.088 0.000 0.332 299 E C 0.274 176.737 176.600 -0.228 0.000 1.477 299 E CA 1.510 57.741 56.400 -0.282 0.000 1.742 299 E CB -0.979 28.491 29.700 -0.383 0.000 1.842 299 E HN 0.572 nan 8.360 nan 0.000 0.499 300 F N -0.139 119.783 119.950 -0.047 0.000 2.365 300 F HA -0.037 4.542 4.527 0.088 0.000 0.300 300 F C 1.362 176.924 175.800 -0.396 0.000 1.090 300 F CA 1.102 58.954 58.000 -0.247 0.000 1.408 300 F CB -0.233 38.538 39.000 -0.381 0.000 1.060 300 F HN 0.139 nan 8.300 nan 0.000 0.534 301 Y N -0.303 120.096 120.300 0.166 0.000 2.446 301 Y HA 0.303 4.906 4.550 0.088 0.000 0.338 301 Y C 0.490 176.437 175.900 0.077 0.000 1.055 301 Y CA -1.979 56.185 58.100 0.107 0.000 1.101 301 Y CB 0.719 39.230 38.460 0.085 0.000 1.221 301 Y HN -0.062 nan 8.280 nan 0.000 0.460 302 D N -1.198 119.329 120.400 0.212 0.000 2.561 302 D HA 0.181 4.873 4.640 0.088 0.000 0.232 302 D C -0.743 175.636 176.300 0.132 0.000 1.198 302 D CA -0.121 53.961 54.000 0.137 0.000 0.826 302 D CB 0.029 40.884 40.800 0.092 0.000 0.992 302 D HN 0.341 nan 8.370 nan 0.000 0.490 303 T N -0.184 114.465 114.554 0.158 0.000 3.071 303 T HA 0.136 4.539 4.350 0.088 0.000 0.311 303 T C -1.555 173.231 174.700 0.143 0.000 1.042 303 T CA -0.739 61.439 62.100 0.130 0.000 1.028 303 T CB 0.840 69.762 68.868 0.090 0.000 1.068 303 T HN 0.133 nan 8.240 nan 0.000 0.451 304 Y N 3.770 124.096 120.300 0.043 0.000 2.393 304 Y HA 0.510 5.112 4.550 0.087 0.000 0.338 304 Y C 0.405 176.315 175.900 0.016 0.000 1.029 304 Y CA 0.140 58.259 58.100 0.031 0.000 1.239 304 Y CB 0.368 38.841 38.460 0.022 0.000 1.170 304 Y HN 0.782 nan 8.280 nan 0.000 0.515 305 S N 4.314 119.661 115.700 -0.589 0.000 2.607 305 S HA 0.435 4.957 4.470 0.088 0.000 0.273 305 S C 0.499 174.722 174.600 -0.628 0.000 1.148 305 S CA -0.878 57.040 58.200 -0.471 0.000 0.833 305 S CB 0.849 63.916 63.200 -0.222 0.000 1.130 305 S HN 0.685 nan 8.310 nan 0.000 0.470 306 I N 1.045 121.395 120.570 -0.366 0.000 2.163 306 I HA -0.204 4.019 4.170 0.088 0.000 0.243 306 I C 2.538 178.528 176.117 -0.213 0.000 1.085 306 I CA 1.796 62.941 61.300 -0.258 0.000 1.347 306 I CB -0.843 37.082 38.000 -0.126 0.000 1.044 306 I HN 0.771 nan 8.210 nan 0.000 0.408 307 T N 0.793 115.231 114.554 -0.194 0.000 2.708 307 T HA -0.129 4.274 4.350 0.088 0.000 0.266 307 T C 2.106 176.680 174.700 -0.209 0.000 1.037 307 T CA 1.366 63.361 62.100 -0.174 0.000 1.146 307 T CB -0.393 68.367 68.868 -0.180 0.000 0.865 307 T HN 0.475 nan 8.240 nan 0.000 0.435 308 A N 0.752 123.393 122.820 -0.297 0.000 1.908 308 A HA -0.163 4.210 4.320 0.088 0.000 0.218 308 A C 2.741 180.291 177.584 -0.058 0.000 1.181 308 A CA 1.740 53.601 52.037 -0.293 0.000 0.627 308 A CB -1.489 17.337 19.000 -0.290 0.000 0.818 308 A HN 0.664 nan 8.150 nan 0.000 0.445 309 c N -0.310 118.201 118.600 -0.148 0.000 2.425 309 c HA -0.079 4.544 4.570 0.088 0.000 0.277 309 c C 2.812 176.927 174.090 0.040 0.000 1.280 309 c CA 1.353 57.667 56.329 -0.025 0.000 1.744 309 c CB -1.377 41.069 42.510 -0.107 0.000 1.989 309 c HN 0.620 nan 8.230 nan 0.000 0.491 310 R N 0.276 120.774 120.500 -0.004 0.000 2.066 310 R HA -0.001 4.392 4.340 0.088 0.000 0.232 310 R C 2.127 178.475 176.300 0.079 0.000 1.131 310 R CA 1.941 58.057 56.100 0.028 0.000 0.955 310 R CB -0.388 29.906 30.300 -0.010 0.000 0.851 310 R HN 0.574 nan 8.270 nan 0.000 0.432 311 I N 0.909 121.533 120.570 0.091 0.000 2.286 311 I HA -0.251 3.972 4.170 0.088 0.000 0.248 311 I C 1.656 177.925 176.117 0.254 0.000 1.115 311 I CA 1.030 62.429 61.300 0.165 0.000 1.392 311 I CB -0.398 37.722 38.000 0.200 0.000 1.065 311 I HN 0.082 nan 8.210 nan 0.000 0.418 312 D N 1.054 121.640 120.400 0.309 0.000 2.127 312 D HA -0.233 4.459 4.640 0.088 0.000 0.190 312 D C 2.175 178.662 176.300 0.312 0.000 1.000 312 D CA 2.074 56.296 54.000 0.369 0.000 0.839 312 D CB -0.351 40.599 40.800 0.251 0.000 0.955 312 D HN 0.557 nan 8.370 nan 0.000 0.446 313 c N -0.386 118.354 118.600 0.233 0.000 2.618 313 c HA 0.305 4.928 4.570 0.088 0.000 0.264 313 c C 2.121 176.379 174.090 0.280 0.000 1.334 313 c CA -0.586 55.901 56.329 0.263 0.000 1.731 313 c CB -0.865 41.791 42.510 0.243 0.000 1.852 313 c HN 0.155 nan 8.230 nan 0.000 0.566 314 E N 1.515 121.834 120.200 0.199 0.000 2.150 314 E HA -0.098 4.304 4.350 0.088 0.000 0.193 314 E C 2.136 178.828 176.600 0.152 0.000 0.985 314 E CA 1.849 58.339 56.400 0.149 0.000 0.814 314 E CB -0.012 29.745 29.700 0.094 0.000 0.752 314 E HN 0.705 nan 8.360 nan 0.000 0.466 315 T N 0.674 115.316 114.554 0.147 0.000 2.701 315 T HA -0.112 4.290 4.350 0.088 0.000 0.263 315 T C 1.761 176.547 174.700 0.143 0.000 1.040 315 T CA 0.945 63.095 62.100 0.083 0.000 1.147 315 T CB -0.173 68.710 68.868 0.024 0.000 0.865 315 T HN 0.120 nan 8.240 nan 0.000 0.426 316 R N -0.012 120.636 120.500 0.246 0.000 2.096 316 R HA -0.168 4.225 4.340 0.088 0.000 0.240 316 R C 2.338 178.750 176.300 0.186 0.000 1.139 316 R CA 1.889 58.124 56.100 0.225 0.000 0.952 316 R CB -0.746 29.708 30.300 0.257 0.000 0.854 316 R HN 0.450 nan 8.270 nan 0.000 0.436 317 Y N 1.338 121.698 120.300 0.101 0.000 2.128 317 Y HA -0.234 4.369 4.550 0.088 0.000 0.284 317 Y C 2.099 177.962 175.900 -0.060 0.000 1.154 317 Y CA 1.538 59.623 58.100 -0.025 0.000 1.149 317 Y CB -0.227 38.171 38.460 -0.103 0.000 0.976 317 Y HN -0.076 nan 8.280 nan 0.000 0.505 318 L N -1.080 120.208 121.223 0.109 0.000 2.093 318 L HA -0.191 4.202 4.340 0.088 0.000 0.208 318 L C 2.368 179.186 176.870 -0.088 0.000 1.085 318 L CA 1.122 55.957 54.840 -0.009 0.000 0.755 318 L CB -0.731 41.330 42.059 0.003 0.000 0.904 318 L HN 0.127 nan 8.230 nan 0.000 0.435 319 V N -0.214 119.666 119.914 -0.057 0.000 2.295 319 V HA -0.255 3.917 4.120 0.088 0.000 0.246 319 V C 2.684 178.727 176.094 -0.085 0.000 1.049 319 V CA 2.068 64.331 62.300 -0.062 0.000 1.024 319 V CB -1.144 30.665 31.823 -0.023 0.000 0.648 319 V HN 0.618 nan 8.190 nan 0.000 0.447 320 E N -0.254 119.884 120.200 -0.102 0.000 2.512 320 E HA -0.088 4.315 4.350 0.088 0.000 0.195 320 E C 1.452 177.914 176.600 -0.229 0.000 1.083 320 E CA 0.972 57.292 56.400 -0.132 0.000 0.873 320 E CB -0.422 29.223 29.700 -0.091 0.000 0.897 320 E HN 0.734 nan 8.360 nan 0.000 0.514 321 N N -2.061 116.477 118.700 -0.269 0.000 2.200 321 N HA 0.054 4.846 4.740 0.088 0.000 0.233 321 N C 0.913 176.313 175.510 -0.183 0.000 1.236 321 N CA 0.609 53.481 53.050 -0.297 0.000 0.845 321 N CB 0.817 38.986 38.487 -0.530 0.000 1.257 321 N HN 0.432 nan 8.380 nan 0.000 0.472 322 c N 0.515 119.028 118.600 -0.145 0.000 3.403 322 c HA 0.303 4.925 4.570 0.088 0.000 0.317 322 c C 0.943 174.987 174.090 -0.075 0.000 1.346 322 c CA -0.441 55.830 56.329 -0.098 0.000 1.743 322 c CB -0.933 41.522 42.510 -0.092 0.000 2.308 322 c HN 0.489 nan 8.230 nan 0.000 0.675 323 N N -0.256 118.396 118.700 -0.081 0.000 2.758 323 N HA -0.201 4.591 4.740 0.088 0.000 0.248 323 N C -0.953 174.521 175.510 -0.060 0.000 1.076 323 N CA 0.896 53.909 53.050 -0.062 0.000 0.696 323 N CB -1.645 36.814 38.487 -0.047 0.000 0.979 323 N HN 0.613 nan 8.380 nan 0.000 0.550 324 c N 0.313 118.867 118.600 -0.077 0.000 3.113 324 c HA 0.711 5.334 4.570 0.088 0.000 0.376 324 c C -0.760 173.261 174.090 -0.114 0.000 1.077 324 c CA -0.799 55.481 56.329 -0.083 0.000 1.253 324 c CB 1.234 43.697 42.510 -0.078 0.000 1.637 324 c HN 0.554 nan 8.230 nan 0.000 0.535 325 R N 4.975 125.394 120.500 -0.135 0.000 2.711 325 R HA 0.828 5.221 4.340 0.088 0.000 0.284 325 R C -0.592 175.634 176.300 -0.122 0.000 0.968 325 R CA -0.770 55.229 56.100 -0.168 0.000 0.924 325 R CB 1.221 31.377 30.300 -0.240 0.000 1.162 325 R HN 0.694 nan 8.270 nan 0.000 0.465 326 M N 1.579 121.070 119.600 -0.181 0.000 2.157 326 M HA 0.059 4.592 4.480 0.088 0.000 0.304 326 M C 1.238 177.596 176.300 0.097 0.000 1.171 326 M CA -0.308 54.932 55.300 -0.100 0.000 1.157 326 M CB 1.278 33.736 32.600 -0.236 0.000 1.403 326 M HN 0.541 nan 8.290 nan 0.000 0.473 327 V N 0.782 120.900 119.914 0.341 0.000 2.407 327 V HA -0.265 3.908 4.120 0.088 0.000 0.248 327 V C 2.276 178.460 176.094 0.151 0.000 1.055 327 V CA 1.952 64.412 62.300 0.267 0.000 1.049 327 V CB -1.205 30.735 31.823 0.196 0.000 0.662 327 V HN 0.846 nan 8.190 nan 0.000 0.455 328 H N -1.829 117.292 119.070 0.085 0.000 2.551 328 H HA 0.185 4.793 4.556 0.088 0.000 0.266 328 H C 0.979 176.339 175.328 0.052 0.000 0.977 328 H CA -0.087 56.001 56.048 0.066 0.000 1.163 328 H CB -0.389 29.394 29.762 0.035 0.000 1.381 328 H HN 0.353 nan 8.280 nan 0.000 0.581 329 M N 2.731 122.190 119.600 -0.234 0.000 2.249 329 M HA 0.268 4.800 4.480 0.088 0.000 0.351 329 M C -2.051 174.095 176.300 -0.256 0.000 1.180 329 M CA -1.767 53.395 55.300 -0.230 0.000 1.127 329 M CB 1.394 33.811 32.600 -0.305 0.000 1.546 329 M HN 0.033 nan 8.290 nan 0.000 0.461 330 P HA 0.642 nan 4.420 nan 0.000 0.293 330 P C 0.058 176.810 177.300 -0.913 0.000 1.304 330 P CA 0.011 62.770 63.100 -0.568 0.000 0.767 330 P CB 0.799 32.110 31.700 -0.648 0.000 1.247 331 G N 0.417 108.739 108.800 -0.797 0.000 2.451 331 G HA2 -0.073 3.940 3.960 0.088 0.000 0.208 331 G HA3 -0.073 3.940 3.960 0.088 0.000 0.208 331 G C -0.666 174.056 174.900 -0.296 0.000 1.248 331 G CA 0.373 45.124 45.100 -0.582 0.000 0.989 331 G HN 0.708 nan 8.290 nan 0.000 0.559 332 D N -0.782 119.485 120.400 -0.221 0.000 2.530 332 D HA 0.590 5.282 4.640 0.088 0.000 0.253 332 D C 0.983 177.158 176.300 -0.208 0.000 1.338 332 D CA 1.266 55.152 54.000 -0.190 0.000 0.806 332 D CB -0.005 40.740 40.800 -0.092 0.000 1.160 332 D HN 1.262 nan 8.370 nan 0.000 0.514 333 A N 1.533 124.215 122.820 -0.230 0.000 2.429 333 A HA 0.488 4.860 4.320 0.088 0.000 0.242 333 A C -2.012 175.406 177.584 -0.277 0.000 1.088 333 A CA -0.822 51.095 52.037 -0.200 0.000 0.784 333 A CB -0.261 18.638 19.000 -0.169 0.000 1.038 333 A HN 0.161 nan 8.150 nan 0.000 0.501 334 P HA 0.123 nan 4.420 nan 0.000 0.271 334 P C -1.015 176.193 177.300 -0.154 0.000 1.216 334 P CA 0.259 63.271 63.100 -0.147 0.000 0.776 334 P CB 0.125 31.799 31.700 -0.043 0.000 0.881 335 Y N 0.609 120.901 120.300 -0.012 0.000 2.597 335 Y HA -0.011 4.592 4.550 0.088 0.000 0.336 335 Y C 1.375 177.319 175.900 0.072 0.000 1.216 335 Y CA 0.142 58.255 58.100 0.021 0.000 1.463 335 Y CB -0.031 38.450 38.460 0.036 0.000 1.303 335 Y HN 0.359 nan 8.280 nan 0.000 0.576 336 c N 3.277 122.037 118.600 0.267 0.000 2.648 336 c HA 0.176 4.799 4.570 0.088 0.000 0.419 336 c C 0.807 175.139 174.090 0.404 0.000 1.352 336 c CA -0.709 55.747 56.329 0.212 0.000 1.816 336 c CB -1.189 41.262 42.510 -0.099 0.000 2.598 336 c HN 0.867 nan 8.230 nan 0.000 0.598 337 T N 2.496 117.232 114.554 0.303 0.000 2.913 337 T HA 0.197 4.600 4.350 0.088 0.000 0.297 337 T C -1.620 173.303 174.700 0.371 0.000 1.029 337 T CA -1.250 61.043 62.100 0.323 0.000 1.104 337 T CB 0.923 69.929 68.868 0.230 0.000 0.964 337 T HN 0.427 nan 8.240 nan 0.000 0.532 338 P HA -0.166 nan 4.420 nan 0.000 0.218 338 P C 1.842 179.252 177.300 0.184 0.000 1.154 338 P CA 2.294 65.523 63.100 0.215 0.000 0.872 338 P CB -0.262 31.472 31.700 0.056 0.000 0.790 339 E N 0.084 120.359 120.200 0.126 0.000 2.077 339 E HA -0.281 4.122 4.350 0.088 0.000 0.193 339 E C 2.005 178.669 176.600 0.106 0.000 0.989 339 E CA 1.666 58.113 56.400 0.078 0.000 0.800 339 E CB -1.637 28.090 29.700 0.047 0.000 0.746 339 E HN 0.452 nan 8.360 nan 0.000 0.452 340 Q N -1.629 118.252 119.800 0.135 0.000 2.119 340 Q HA -0.076 4.316 4.340 0.088 0.000 0.201 340 Q C 2.125 178.186 176.000 0.101 0.000 0.972 340 Q CA 1.344 57.204 55.803 0.095 0.000 0.847 340 Q CB -0.233 28.548 28.738 0.072 0.000 0.903 340 Q HN 0.748 nan 8.270 nan 0.000 0.433 341 Y N 0.827 121.183 120.300 0.092 0.000 2.097 341 Y HA -0.332 4.271 4.550 0.088 0.000 0.282 341 Y C 2.850 178.798 175.900 0.081 0.000 1.152 341 Y CA 2.238 60.403 58.100 0.108 0.000 1.136 341 Y CB -0.330 38.220 38.460 0.150 0.000 0.975 341 Y HN 0.133 nan 8.280 nan 0.000 0.498 342 K N -0.021 120.517 120.400 0.230 0.000 2.148 342 K HA -0.144 4.228 4.320 0.088 0.000 0.204 342 K C 1.857 178.507 176.600 0.083 0.000 1.050 342 K CA 1.856 58.223 56.287 0.133 0.000 0.942 342 K CB -0.654 31.894 32.500 0.082 0.000 0.724 342 K HN 0.422 nan 8.250 nan 0.000 0.446 343 E N -1.471 118.769 120.200 0.067 0.000 2.140 343 E HA 0.049 4.452 4.350 0.088 0.000 0.191 343 E C 1.864 178.479 176.600 0.025 0.000 0.973 343 E CA 1.197 57.619 56.400 0.036 0.000 0.829 343 E CB 0.115 29.829 29.700 0.024 0.000 0.781 343 E HN 0.530 nan 8.360 nan 0.000 0.466 344 c N -1.569 117.044 118.600 0.021 0.000 2.508 344 c HA 0.616 5.239 4.570 0.088 0.000 0.407 344 c C 2.559 176.644 174.090 -0.009 0.000 1.494 344 c CA 0.682 57.008 56.329 -0.005 0.000 2.531 344 c CB -0.525 41.968 42.510 -0.028 0.000 2.480 344 c HN 0.483 nan 8.230 nan 0.000 0.614 345 A N 0.662 123.451 122.820 -0.052 0.000 1.902 345 A HA -0.131 4.242 4.320 0.088 0.000 0.217 345 A C 1.700 179.268 177.584 -0.027 0.000 1.181 345 A CA 2.414 54.383 52.037 -0.114 0.000 0.623 345 A CB -0.723 18.052 19.000 -0.376 0.000 0.818 345 A HN 0.668 nan 8.150 nan 0.000 0.443 346 D N -0.332 120.094 120.400 0.043 0.000 2.077 346 D HA -0.099 4.594 4.640 0.088 0.000 0.193 346 D C -0.386 175.967 176.300 0.089 0.000 0.989 346 D CA 1.816 55.879 54.000 0.105 0.000 0.831 346 D CB -1.479 39.413 40.800 0.153 0.000 0.979 346 D HN 0.300 nan 8.370 nan 0.000 0.449 347 P HA -0.143 nan 4.420 nan 0.000 0.217 347 P C 1.150 178.528 177.300 0.129 0.000 1.148 347 P CA 1.852 65.008 63.100 0.094 0.000 0.828 347 P CB -0.010 31.730 31.700 0.067 0.000 0.783 348 A N -0.112 122.781 122.820 0.122 0.000 1.858 348 A HA -0.173 4.200 4.320 0.088 0.000 0.216 348 A C 2.247 179.941 177.584 0.184 0.000 1.190 348 A CA 1.732 53.897 52.037 0.214 0.000 0.617 348 A CB -1.609 17.515 19.000 0.207 0.000 0.827 348 A HN 0.200 nan 8.150 nan 0.000 0.443 349 L N -0.317 120.974 121.223 0.113 0.000 2.179 349 L HA -0.042 4.351 4.340 0.088 0.000 0.208 349 L C 1.482 178.378 176.870 0.044 0.000 1.096 349 L CA 2.129 57.006 54.840 0.061 0.000 0.779 349 L CB -0.560 41.542 42.059 0.072 0.000 0.922 349 L HN 0.299 nan 8.230 nan 0.000 0.443 350 D N -1.008 119.434 120.400 0.071 0.000 2.149 350 D HA -0.245 4.448 4.640 0.088 0.000 0.198 350 D C 1.914 178.247 176.300 0.054 0.000 0.990 350 D CA 1.332 55.364 54.000 0.053 0.000 0.839 350 D CB -0.214 40.628 40.800 0.070 0.000 0.948 350 D HN 0.390 nan 8.370 nan 0.000 0.460 351 F N 0.703 120.628 119.950 -0.041 0.000 2.113 351 F HA -0.066 4.514 4.527 0.088 0.000 0.297 351 F C 1.979 177.706 175.800 -0.121 0.000 1.103 351 F CA 1.079 59.040 58.000 -0.065 0.000 1.248 351 F CB -0.188 38.781 39.000 -0.052 0.000 0.999 351 F HN -0.089 nan 8.300 nan 0.000 0.475 352 L N -0.097 121.045 121.223 -0.135 0.000 2.093 352 L HA -0.162 4.231 4.340 0.088 0.000 0.208 352 L C 2.374 179.128 176.870 -0.193 0.000 1.085 352 L CA 1.373 56.070 54.840 -0.238 0.000 0.755 352 L CB -0.654 41.265 42.059 -0.233 0.000 0.904 352 L HN 0.257 nan 8.230 nan 0.000 0.435 353 V N -3.064 116.772 119.914 -0.129 0.000 3.406 353 V HA -0.013 4.160 4.120 0.088 0.000 0.263 353 V C 1.669 177.697 176.094 -0.110 0.000 1.172 353 V CA 1.170 63.412 62.300 -0.097 0.000 1.140 353 V CB -0.327 31.462 31.823 -0.056 0.000 0.784 353 V HN 0.635 nan 8.190 nan 0.000 0.467 354 E N 0.150 120.259 120.200 -0.152 0.000 2.444 354 E HA 0.126 4.529 4.350 0.088 0.000 0.203 354 E C 1.776 178.248 176.600 -0.213 0.000 0.847 354 E CA -0.180 56.135 56.400 -0.141 0.000 1.142 354 E CB -0.085 29.564 29.700 -0.084 0.000 1.125 354 E HN 0.426 nan 8.360 nan 0.000 0.521 355 K N 1.011 121.182 120.400 -0.381 0.000 2.128 355 K HA 0.016 4.389 4.320 0.088 0.000 0.202 355 K C 0.282 176.539 176.600 -0.572 0.000 1.050 355 K CA 0.483 56.477 56.287 -0.487 0.000 0.966 355 K CB -0.027 32.101 32.500 -0.619 0.000 0.759 355 K HN -0.017 nan 8.250 nan 0.000 0.454 356 D N 1.235 121.146 120.400 -0.815 0.000 2.531 356 D HA -0.070 4.623 4.640 0.088 0.000 0.239 356 D C 0.281 176.458 176.300 -0.204 0.000 1.144 356 D CA 0.486 54.185 54.000 -0.503 0.000 0.869 356 D CB 0.434 41.011 40.800 -0.372 0.000 1.160 356 D HN -0.005 nan 8.370 nan 0.000 0.484 357 N N 3.057 121.700 118.700 -0.094 0.000 2.184 357 N HA 0.056 4.849 4.740 0.088 0.000 0.206 357 N C 0.497 176.010 175.510 0.005 0.000 1.151 357 N CA 0.003 53.030 53.050 -0.039 0.000 0.878 357 N CB 0.730 39.203 38.487 -0.022 0.000 1.014 357 N HN 0.669 nan 8.380 nan 0.000 0.512 358 E N -1.355 118.872 120.200 0.045 0.000 2.940 358 E HA 0.045 4.448 4.350 0.088 0.000 0.203 358 E C 0.994 177.656 176.600 0.103 0.000 0.995 358 E CA -0.141 56.306 56.400 0.079 0.000 1.396 358 E CB 0.029 29.799 29.700 0.117 0.000 1.310 358 E HN 0.067 nan 8.360 nan 0.000 0.613 359 Y N 0.838 121.163 120.300 0.042 0.000 2.130 359 Y HA 0.015 4.618 4.550 0.088 0.000 0.287 359 Y C 0.882 176.805 175.900 0.038 0.000 1.124 359 Y CA 1.340 59.479 58.100 0.065 0.000 1.118 359 Y CB 0.345 38.868 38.460 0.106 0.000 0.994 359 Y HN 0.084 nan 8.280 nan 0.000 0.497 360 c N 3.184 121.911 118.600 0.212 0.000 2.250 360 c HA 0.506 5.129 4.570 0.088 0.000 0.380 360 c C -0.329 173.787 174.090 0.044 0.000 1.075 360 c CA -1.163 55.239 56.329 0.121 0.000 1.577 360 c CB -1.786 40.818 42.510 0.156 0.000 1.608 360 c HN 0.210 nan 8.230 nan 0.000 0.477 361 V N -0.062 119.861 119.914 0.016 0.000 2.581 361 V HA 0.770 4.943 4.120 0.088 0.000 0.303 361 V C -0.072 176.034 176.094 0.020 0.000 1.041 361 V CA -0.561 61.744 62.300 0.008 0.000 0.907 361 V CB 1.011 32.833 31.823 -0.002 0.000 0.994 361 V HN 0.611 nan 8.190 nan 0.000 0.442 362 c N 3.431 122.047 118.600 0.027 0.000 2.435 362 c HA 0.651 5.274 4.570 0.088 0.000 0.333 362 c C 0.380 174.512 174.090 0.070 0.000 1.202 362 c CA -0.439 55.931 56.329 0.069 0.000 1.830 362 c CB 1.064 43.602 42.510 0.047 0.000 2.326 362 c HN 1.041 nan 8.230 nan 0.000 0.507 363 E N 1.347 121.625 120.200 0.129 0.000 2.345 363 E HA 0.284 4.687 4.350 0.088 0.000 0.259 363 E C -0.321 176.350 176.600 0.118 0.000 1.117 363 E CA -0.440 56.006 56.400 0.077 0.000 0.913 363 E CB 0.398 30.111 29.700 0.021 0.000 1.057 363 E HN 0.457 nan 8.360 nan 0.000 0.432 364 M N 2.475 122.081 119.600 0.010 0.000 2.219 364 M HA 0.181 4.714 4.480 0.088 0.000 0.353 364 M C -2.167 174.173 176.300 0.066 0.000 1.304 364 M CA -1.897 53.376 55.300 -0.044 0.000 1.115 364 M CB -0.222 32.229 32.600 -0.248 0.000 1.664 364 M HN 0.245 nan 8.290 nan 0.000 0.459 365 P HA 0.205 nan 4.420 nan 0.000 0.276 365 P C 0.301 177.698 177.300 0.163 0.000 1.261 365 P CA -0.449 62.795 63.100 0.240 0.000 0.800 365 P CB 0.791 32.652 31.700 0.268 0.000 1.066 366 c N -0.643 118.064 118.600 0.177 0.000 2.533 366 c HA 0.193 4.816 4.570 0.088 0.000 0.272 366 c C 0.402 174.631 174.090 0.232 0.000 1.371 366 c CA 0.574 57.032 56.329 0.215 0.000 1.758 366 c CB -1.557 41.020 42.510 0.113 0.000 1.972 366 c HN 0.519 nan 8.230 nan 0.000 0.522 367 N N -0.336 118.466 118.700 0.171 0.000 2.372 367 N HA 0.560 5.353 4.740 0.088 0.000 0.285 367 N C -1.271 174.312 175.510 0.122 0.000 1.008 367 N CA 0.003 53.117 53.050 0.106 0.000 0.880 367 N CB 1.809 40.333 38.487 0.062 0.000 1.239 367 N HN -0.079 nan 8.380 nan 0.000 0.484 368 V N 1.144 121.120 119.914 0.102 0.000 2.588 368 V HA 0.509 4.681 4.120 0.088 0.000 0.304 368 V C -0.227 175.860 176.094 -0.012 0.000 1.042 368 V CA -0.691 61.655 62.300 0.076 0.000 0.877 368 V CB 2.127 34.044 31.823 0.155 0.000 0.996 368 V HN 0.580 nan 8.190 nan 0.000 0.425 369 T N 5.323 119.853 114.554 -0.040 0.000 2.753 369 T HA 0.443 4.846 4.350 0.088 0.000 0.297 369 T C -0.122 174.451 174.700 -0.211 0.000 0.981 369 T CA -0.285 61.724 62.100 -0.151 0.000 0.956 369 T CB 0.557 69.340 68.868 -0.141 0.000 0.936 369 T HN 0.593 nan 8.240 nan 0.000 0.463 370 R N 2.480 122.821 120.500 -0.265 0.000 2.604 370 R HA 0.455 4.848 4.340 0.088 0.000 0.287 370 R C -1.394 174.678 176.300 -0.380 0.000 0.970 370 R CA -0.709 55.269 56.100 -0.204 0.000 0.946 370 R CB 0.904 31.152 30.300 -0.088 0.000 1.127 370 R HN 0.547 nan 8.270 nan 0.000 0.473 371 Y N 0.976 121.288 120.300 0.019 0.000 2.464 371 Y HA 0.304 4.909 4.550 0.091 0.000 0.326 371 Y C 0.782 176.651 175.900 -0.051 0.000 0.969 371 Y CA -0.595 57.504 58.100 -0.003 0.000 1.270 371 Y CB 1.908 40.353 38.460 -0.024 0.000 1.103 371 Y HN 0.774 nan 8.280 nan 0.000 0.491 372 G N 3.690 112.525 108.800 0.058 0.000 2.380 372 G HA2 0.399 4.411 3.960 0.088 0.000 0.242 372 G HA3 0.399 4.411 3.960 0.088 0.000 0.242 372 G C -0.633 174.231 174.900 -0.059 0.000 1.298 372 G CA -0.565 44.532 45.100 -0.005 0.000 0.878 372 G HN 0.612 nan 8.290 nan 0.000 0.542 373 K N 1.753 122.080 120.400 -0.121 0.000 2.498 373 K HA 0.552 4.925 4.320 0.088 0.000 0.254 373 K C -1.208 175.266 176.600 -0.211 0.000 0.933 373 K CA -0.866 55.285 56.287 -0.226 0.000 0.806 373 K CB 2.953 35.243 32.500 -0.350 0.000 1.301 373 K HN 0.426 nan 8.250 nan 0.000 0.432 374 E N 2.562 122.629 120.200 -0.222 0.000 2.185 374 E HA 0.272 4.675 4.350 0.088 0.000 0.261 374 E C -1.156 175.342 176.600 -0.170 0.000 0.879 374 E CA -0.886 55.416 56.400 -0.162 0.000 0.756 374 E CB 1.605 31.242 29.700 -0.105 0.000 1.152 374 E HN 0.283 nan 8.360 nan 0.000 0.416 375 L N 1.786 122.919 121.223 -0.150 0.000 2.360 375 L HA 0.526 4.918 4.340 0.088 0.000 0.271 375 L C -0.060 176.799 176.870 -0.019 0.000 1.057 375 L CA 0.019 54.792 54.840 -0.111 0.000 0.803 375 L CB 1.793 43.762 42.059 -0.150 0.000 1.207 375 L HN 0.382 nan 8.230 nan 0.000 0.445 376 S N 1.784 117.521 115.700 0.062 0.000 2.537 376 S HA 0.793 5.316 4.470 0.088 0.000 0.271 376 S C -1.215 173.512 174.600 0.212 0.000 1.148 376 S CA -0.660 57.619 58.200 0.132 0.000 0.868 376 S CB 0.995 64.300 63.200 0.175 0.000 1.115 376 S HN 0.461 nan 8.310 nan 0.000 0.461 377 M N 3.195 122.896 119.600 0.168 0.000 2.530 377 M HA 0.697 5.229 4.480 0.088 0.000 0.307 377 M C -0.876 175.594 176.300 0.283 0.000 1.161 377 M CA -0.911 54.499 55.300 0.183 0.000 0.903 377 M CB 2.069 34.651 32.600 -0.030 0.000 1.711 377 M HN 0.466 nan 8.290 nan 0.000 0.451 378 V N -1.530 118.586 119.914 0.337 0.000 3.040 378 V HA 0.636 4.809 4.120 0.088 0.000 0.312 378 V C -0.716 175.542 176.094 0.273 0.000 1.115 378 V CA -1.089 61.385 62.300 0.290 0.000 0.998 378 V CB 1.910 33.899 31.823 0.277 0.000 1.042 378 V HN 0.848 nan 8.190 nan 0.000 0.433 379 K N 1.643 122.136 120.400 0.155 0.000 2.270 379 K HA 0.577 4.950 4.320 0.088 0.000 0.276 379 K C -1.274 175.296 176.600 -0.049 0.000 1.023 379 K CA -0.344 55.928 56.287 -0.025 0.000 0.955 379 K CB 1.173 33.632 32.500 -0.069 0.000 0.975 379 K HN 0.825 nan 8.250 nan 0.000 0.471 380 I N 5.767 126.254 120.570 -0.138 0.000 2.647 380 I HA 0.417 4.640 4.170 0.088 0.000 0.295 380 I C -2.332 173.707 176.117 -0.131 0.000 1.078 380 I CA -2.564 58.682 61.300 -0.089 0.000 1.048 380 I CB 2.564 40.533 38.000 -0.050 0.000 1.239 380 I HN 0.581 nan 8.210 nan 0.000 0.421 381 P HA 0.250 nan 4.420 nan 0.000 0.280 381 P C -1.010 176.275 177.300 -0.025 0.000 1.272 381 P CA -0.374 62.713 63.100 -0.022 0.000 0.819 381 P CB 1.108 32.816 31.700 0.012 0.000 1.122 382 S N -0.571 115.126 115.700 -0.004 0.000 2.617 382 S HA 0.208 4.730 4.470 0.088 0.000 0.269 382 S C 1.298 175.899 174.600 0.001 0.000 1.292 382 S CA -0.449 57.748 58.200 -0.005 0.000 1.010 382 S CB 0.849 64.049 63.200 0.000 0.000 0.944 382 S HN 0.415 nan 8.310 nan 0.000 0.536 383 K N 1.133 121.532 120.400 -0.002 0.000 2.113 383 K HA -0.097 4.276 4.320 0.088 0.000 0.208 383 K C 1.884 178.490 176.600 0.010 0.000 1.047 383 K CA 1.462 57.750 56.287 0.002 0.000 0.928 383 K CB -0.695 31.805 32.500 -0.001 0.000 0.716 383 K HN 0.813 nan 8.250 nan 0.000 0.446 384 A N -0.406 122.418 122.820 0.007 0.000 2.238 384 A HA 0.004 4.377 4.320 0.088 0.000 0.208 384 A C 1.523 179.115 177.584 0.013 0.000 1.177 384 A CA 1.098 53.139 52.037 0.006 0.000 0.804 384 A CB -0.106 18.890 19.000 -0.006 0.000 0.823 384 A HN 0.401 nan 8.150 nan 0.000 0.482 385 S N -2.817 112.901 115.700 0.030 0.000 2.679 385 S HA 0.407 4.930 4.470 0.088 0.000 0.258 385 S C 1.772 176.442 174.600 0.118 0.000 1.068 385 S CA 0.862 59.099 58.200 0.062 0.000 1.115 385 S CB -0.366 62.854 63.200 0.033 0.000 1.078 385 S HN 0.683 nan 8.310 nan 0.000 0.603 386 A N 2.475 125.341 122.820 0.076 0.000 1.892 386 A HA -0.008 4.365 4.320 0.088 0.000 0.218 386 A C 2.406 180.044 177.584 0.090 0.000 1.188 386 A CA 2.627 54.708 52.037 0.073 0.000 0.631 386 A CB -1.557 17.466 19.000 0.039 0.000 0.822 386 A HN 0.854 nan 8.150 nan 0.000 0.447 387 K N -1.314 119.137 120.400 0.085 0.000 2.097 387 K HA -0.139 4.234 4.320 0.088 0.000 0.205 387 K C 1.993 178.646 176.600 0.088 0.000 1.050 387 K CA 1.648 57.978 56.287 0.071 0.000 0.938 387 K CB -1.268 31.267 32.500 0.058 0.000 0.718 387 K HN 0.724 nan 8.250 nan 0.000 0.442 388 Y N 1.079 121.384 120.300 0.008 0.000 2.070 388 Y HA -0.172 4.431 4.550 0.088 0.000 0.280 388 Y C 2.094 177.999 175.900 0.008 0.000 1.148 388 Y CA 2.148 60.248 58.100 -0.000 0.000 1.125 388 Y CB -0.273 38.187 38.460 -0.001 0.000 0.975 388 Y HN 0.123 nan 8.280 nan 0.000 0.492 389 L N -0.122 121.154 121.223 0.089 0.000 2.083 389 L HA -0.200 4.192 4.340 0.088 0.000 0.209 389 L C 2.820 179.729 176.870 0.066 0.000 1.083 389 L CA 1.055 55.942 54.840 0.078 0.000 0.752 389 L CB -1.054 41.149 42.059 0.239 0.000 0.899 389 L HN 0.379 nan 8.230 nan 0.000 0.433 390 A N 0.212 123.062 122.820 0.050 0.000 1.873 390 A HA -0.306 4.067 4.320 0.088 0.000 0.218 390 A C 2.397 179.960 177.584 -0.035 0.000 1.193 390 A CA 2.315 54.371 52.037 0.031 0.000 0.629 390 A CB -0.507 18.511 19.000 0.030 0.000 0.826 390 A HN 0.316 nan 8.150 nan 0.000 0.447 391 K N -0.564 119.778 120.400 -0.096 0.000 2.057 391 K HA -0.137 4.236 4.320 0.088 0.000 0.206 391 K C 2.223 178.680 176.600 -0.239 0.000 1.050 391 K CA 1.650 57.849 56.287 -0.146 0.000 0.935 391 K CB -0.158 32.255 32.500 -0.145 0.000 0.715 391 K HN 0.459 nan 8.250 nan 0.000 0.439 392 K N -0.478 119.676 120.400 -0.410 0.000 2.103 392 K HA -0.183 4.190 4.320 0.088 0.000 0.207 392 K C 0.802 177.024 176.600 -0.629 0.000 1.048 392 K CA 1.646 57.557 56.287 -0.627 0.000 0.930 392 K CB 0.016 31.952 32.500 -0.940 0.000 0.716 392 K HN 0.244 nan 8.250 nan 0.000 0.444 393 Y N -0.371 119.846 120.300 -0.139 0.000 2.584 393 Y HA 0.182 4.785 4.550 0.088 0.000 0.254 393 Y C -0.029 175.802 175.900 -0.116 0.000 1.177 393 Y CA -0.444 57.595 58.100 -0.102 0.000 1.216 393 Y CB 0.512 38.930 38.460 -0.071 0.000 1.172 393 Y HN 0.152 nan 8.280 nan 0.000 0.529 394 N N 1.197 119.877 118.700 -0.034 0.000 2.746 394 N HA -0.218 4.575 4.740 0.088 0.000 0.250 394 N C -1.188 174.267 175.510 -0.093 0.000 1.055 394 N CA 0.517 53.530 53.050 -0.062 0.000 0.699 394 N CB -0.814 37.638 38.487 -0.058 0.000 0.919 394 N HN 0.285 nan 8.380 nan 0.000 0.548 395 K N -0.541 119.809 120.400 -0.083 0.000 2.482 395 K HA 0.569 4.942 4.320 0.088 0.000 0.257 395 K C -0.466 176.105 176.600 -0.050 0.000 0.969 395 K CA -0.489 55.709 56.287 -0.148 0.000 0.842 395 K CB 1.626 34.004 32.500 -0.205 0.000 1.359 395 K HN 0.167 nan 8.250 nan 0.000 0.441 396 S N 0.515 116.199 115.700 -0.027 0.000 2.573 396 S HA -0.009 4.513 4.470 0.088 0.000 0.277 396 S C 0.696 175.347 174.600 0.085 0.000 1.346 396 S CA 0.259 58.485 58.200 0.044 0.000 1.034 396 S CB 0.459 63.704 63.200 0.076 0.000 0.879 396 S HN 0.596 nan 8.310 nan 0.000 0.528 397 E N 1.574 121.809 120.200 0.058 0.000 2.110 397 E HA -0.155 4.247 4.350 0.088 0.000 0.193 397 E C 2.082 178.716 176.600 0.057 0.000 0.988 397 E CA 0.878 57.310 56.400 0.055 0.000 0.804 397 E CB -0.053 29.667 29.700 0.034 0.000 0.745 397 E HN 0.633 nan 8.360 nan 0.000 0.458 398 Q N -0.014 119.821 119.800 0.058 0.000 2.061 398 Q HA -0.217 4.176 4.340 0.088 0.000 0.204 398 Q C 2.006 178.037 176.000 0.053 0.000 0.984 398 Q CA 1.436 57.264 55.803 0.041 0.000 0.846 398 Q CB -0.488 28.275 28.738 0.042 0.000 0.902 398 Q HN 0.411 nan 8.270 nan 0.000 0.421 399 Y N 1.102 121.388 120.300 -0.024 0.000 2.128 399 Y HA -0.251 4.352 4.550 0.088 0.000 0.284 399 Y C 2.150 178.025 175.900 -0.041 0.000 1.154 399 Y CA 1.372 59.453 58.100 -0.030 0.000 1.149 399 Y CB -0.211 38.240 38.460 -0.016 0.000 0.976 399 Y HN 0.064 nan 8.280 nan 0.000 0.505 400 I N -0.173 120.515 120.570 0.196 0.000 2.208 400 I HA -0.256 3.967 4.170 0.088 0.000 0.245 400 I C 2.590 178.696 176.117 -0.018 0.000 1.097 400 I CA 1.738 63.099 61.300 0.102 0.000 1.363 400 I CB -2.008 36.053 38.000 0.101 0.000 1.051 400 I HN 0.392 nan 8.210 nan 0.000 0.413 401 G N -0.311 108.466 108.800 -0.037 0.000 2.509 401 G HA2 -0.198 3.814 3.960 0.088 0.000 0.218 401 G HA3 -0.198 3.814 3.960 0.088 0.000 0.218 401 G C 1.628 176.444 174.900 -0.139 0.000 1.124 401 G CA 0.386 45.432 45.100 -0.090 0.000 0.776 401 G HN 0.433 nan 8.290 nan 0.000 0.547 402 E N -0.958 119.142 120.200 -0.166 0.000 2.465 402 E HA 0.162 4.565 4.350 0.088 0.000 0.209 402 E C 1.694 178.127 176.600 -0.278 0.000 0.951 402 E CA -0.127 56.145 56.400 -0.213 0.000 0.997 402 E CB 0.371 29.934 29.700 -0.228 0.000 1.025 402 E HN 0.305 nan 8.360 nan 0.000 0.500 403 N N -0.527 117.988 118.700 -0.308 0.000 2.360 403 N HA 0.102 4.894 4.740 0.088 0.000 0.211 403 N C -0.268 175.135 175.510 -0.179 0.000 1.147 403 N CA -0.030 52.824 53.050 -0.326 0.000 0.866 403 N CB 1.365 39.489 38.487 -0.605 0.000 1.206 403 N HN -0.001 nan 8.380 nan 0.000 0.478 404 I N 1.799 122.290 120.570 -0.133 0.000 2.532 404 I HA 0.311 4.534 4.170 0.088 0.000 0.292 404 I C -0.189 175.871 176.117 -0.096 0.000 1.014 404 I CA -0.182 61.056 61.300 -0.103 0.000 1.340 404 I CB 1.228 39.187 38.000 -0.068 0.000 1.422 404 I HN -0.046 nan 8.210 nan 0.000 0.528 405 L N 5.973 127.138 121.223 -0.096 0.000 2.592 405 L HA 0.628 5.020 4.340 0.088 0.000 0.258 405 L C -1.915 174.895 176.870 -0.100 0.000 0.926 405 L CA -0.516 54.276 54.840 -0.081 0.000 0.885 405 L CB 1.804 43.807 42.059 -0.094 0.000 1.380 405 L HN 0.255 nan 8.230 nan 0.000 0.415 406 V N 4.924 124.784 119.914 -0.089 0.000 2.487 406 V HA 0.528 4.701 4.120 0.088 0.000 0.298 406 V C -0.720 175.289 176.094 -0.142 0.000 1.028 406 V CA -0.514 61.718 62.300 -0.114 0.000 0.860 406 V CB 1.820 33.578 31.823 -0.109 0.000 0.991 406 V HN 0.570 nan 8.190 nan 0.000 0.427 407 L N 4.251 125.393 121.223 -0.134 0.000 2.322 407 L HA 0.695 5.088 4.340 0.088 0.000 0.281 407 L C -0.889 175.944 176.870 -0.062 0.000 1.014 407 L CA 0.140 54.916 54.840 -0.107 0.000 0.815 407 L CB 1.703 43.695 42.059 -0.112 0.000 1.247 407 L HN 0.663 nan 8.230 nan 0.000 0.421 408 D N 5.076 125.457 120.400 -0.032 0.000 2.471 408 D HA 0.526 5.218 4.640 0.088 0.000 0.245 408 D C -0.874 175.581 176.300 0.258 0.000 1.116 408 D CA 0.101 54.180 54.000 0.132 0.000 0.853 408 D CB 1.358 42.244 40.800 0.143 0.000 1.123 408 D HN 0.352 nan 8.370 nan 0.000 0.540 409 I N 4.271 125.010 120.570 0.282 0.000 2.362 409 I HA 0.543 4.766 4.170 0.088 0.000 0.289 409 I C -0.716 175.652 176.117 0.419 0.000 0.994 409 I CA -0.804 60.620 61.300 0.207 0.000 1.158 409 I CB 0.418 38.535 38.000 0.195 0.000 1.315 409 I HN 0.286 nan 8.210 nan 0.000 0.451 410 F N 3.876 123.892 119.950 0.109 0.000 2.779 410 F HA 0.685 5.265 4.527 0.088 0.000 0.316 410 F C -1.850 173.933 175.800 -0.028 0.000 1.164 410 F CA -1.408 56.711 58.000 0.199 0.000 0.924 410 F CB 0.897 40.008 39.000 0.185 0.000 1.348 410 F HN 0.025 nan 8.300 nan 0.000 0.467 411 F N 1.037 121.204 119.950 0.361 0.000 2.492 411 F HA 0.487 5.066 4.527 0.087 0.000 0.327 411 F C 0.470 176.451 175.800 0.302 0.000 1.079 411 F CA -0.781 57.346 58.000 0.210 0.000 0.967 411 F CB 1.727 40.858 39.000 0.218 0.000 1.169 411 F HN 0.703 nan 8.300 nan 0.000 0.472 412 E N 1.215 121.621 120.200 0.342 0.000 2.421 412 E HA 0.422 4.825 4.350 0.088 0.000 0.253 412 E C 0.775 177.523 176.600 0.248 0.000 1.277 412 E CA -0.172 56.396 56.400 0.281 0.000 0.968 412 E CB 0.461 30.263 29.700 0.170 0.000 1.040 412 E HN 0.627 nan 8.360 nan 0.000 0.512 413 A N 0.892 123.815 122.820 0.171 0.000 1.865 413 A HA -0.118 4.255 4.320 0.088 0.000 0.217 413 A C 1.623 179.281 177.584 0.123 0.000 1.191 413 A CA 1.099 53.213 52.037 0.129 0.000 0.623 413 A CB -0.934 18.118 19.000 0.087 0.000 0.826 413 A HN 0.524 nan 8.150 nan 0.000 0.444 414 L N 1.829 123.121 121.223 0.115 0.000 2.384 414 L HA 0.070 4.463 4.340 0.088 0.000 0.258 414 L C 0.957 177.917 176.870 0.149 0.000 1.266 414 L CA -0.488 54.416 54.840 0.108 0.000 1.162 414 L CB -0.295 41.809 42.059 0.076 0.000 1.375 414 L HN 0.531 nan 8.230 nan 0.000 0.420 415 N N 0.557 119.364 118.700 0.177 0.000 2.416 415 N HA -0.146 4.647 4.740 0.088 0.000 0.177 415 N C -0.038 175.619 175.510 0.245 0.000 1.036 415 N CA 0.501 53.696 53.050 0.242 0.000 0.901 415 N CB 0.082 38.658 38.487 0.148 0.000 0.976 415 N HN 0.371 nan 8.380 nan 0.000 0.444 416 Y N 0.696 121.014 120.300 0.031 0.000 2.376 416 Y HA 0.517 5.121 4.550 0.090 0.000 0.340 416 Y C -1.094 174.805 175.900 -0.002 0.000 0.965 416 Y CA -1.656 56.441 58.100 -0.004 0.000 1.078 416 Y CB 1.511 39.949 38.460 -0.035 0.000 1.193 416 Y HN 0.039 nan 8.280 nan 0.000 0.452 417 E N 3.413 123.295 120.200 -0.530 0.000 2.246 417 E HA 0.451 4.854 4.350 0.088 0.000 0.266 417 E C -1.554 174.673 176.600 -0.621 0.000 0.880 417 E CA -0.665 55.473 56.400 -0.438 0.000 0.762 417 E CB 1.427 31.000 29.700 -0.212 0.000 1.180 417 E HN 0.652 nan 8.360 nan 0.000 0.416 418 T N 4.998 119.272 114.554 -0.467 0.000 2.771 418 T HA 0.461 4.864 4.350 0.088 0.000 0.281 418 T C -0.074 174.489 174.700 -0.228 0.000 0.982 418 T CA -0.402 61.484 62.100 -0.355 0.000 0.978 418 T CB 0.388 69.108 68.868 -0.246 0.000 0.930 418 T HN 0.376 nan 8.240 nan 0.000 0.447 419 I N 3.069 123.503 120.570 -0.225 0.000 2.555 419 I HA 0.305 4.528 4.170 0.088 0.000 0.275 419 I C 0.245 176.219 176.117 -0.239 0.000 1.082 419 I CA -0.403 60.781 61.300 -0.193 0.000 1.167 419 I CB 0.812 38.709 38.000 -0.172 0.000 1.312 419 I HN 0.540 nan 8.210 nan 0.000 0.493 420 E N 5.227 125.314 120.200 -0.188 0.000 2.151 420 E HA 0.295 4.698 4.350 0.088 0.000 0.275 420 E C -0.758 175.748 176.600 -0.156 0.000 0.936 420 E CA -0.833 55.449 56.400 -0.196 0.000 0.777 420 E CB 1.135 30.746 29.700 -0.147 0.000 1.108 420 E HN 0.326 nan 8.360 nan 0.000 0.401 421 Q N 3.485 123.170 119.800 -0.192 0.000 2.295 421 Q HA 0.222 4.615 4.340 0.088 0.000 0.259 421 Q C -0.596 175.320 176.000 -0.141 0.000 0.976 421 Q CA 0.142 55.855 55.803 -0.150 0.000 0.923 421 Q CB 0.988 29.561 28.738 -0.277 0.000 1.185 421 Q HN 0.309 nan 8.270 nan 0.000 0.410 422 K N 2.285 122.644 120.400 -0.069 0.000 2.164 422 K HA 0.356 4.729 4.320 0.088 0.000 0.258 422 K C -0.223 176.332 176.600 -0.075 0.000 0.951 422 K CA -0.850 55.381 56.287 -0.094 0.000 0.844 422 K CB 1.876 34.344 32.500 -0.053 0.000 1.099 422 K HN 0.326 nan 8.250 nan 0.000 0.435 423 K N 0.882 121.163 120.400 -0.198 0.000 2.448 423 K HA 0.001 4.373 4.320 0.088 0.000 0.278 423 K C 0.862 177.475 176.600 0.022 0.000 1.009 423 K CA 0.025 56.201 56.287 -0.186 0.000 0.995 423 K CB 0.622 32.899 32.500 -0.370 0.000 0.917 423 K HN 0.705 nan 8.250 nan 0.000 0.481 424 A N 3.328 126.230 122.820 0.137 0.000 2.014 424 A HA 0.010 4.383 4.320 0.088 0.000 0.210 424 A C -0.192 177.621 177.584 0.381 0.000 1.188 424 A CA 0.811 52.980 52.037 0.220 0.000 0.731 424 A CB 0.238 19.367 19.000 0.215 0.000 0.858 424 A HN 0.666 nan 8.150 nan 0.000 0.464 425 Y N 1.513 121.917 120.300 0.173 0.000 2.535 425 Y HA 0.313 4.894 4.550 0.050 0.000 0.341 425 Y C -0.412 175.658 175.900 0.283 0.000 1.041 425 Y CA -1.443 56.806 58.100 0.249 0.000 1.307 425 Y CB 0.702 39.364 38.460 0.337 0.000 1.095 425 Y HN 0.199 nan 8.280 nan 0.000 0.534 426 E N 2.013 122.303 120.200 0.151 0.000 2.409 426 E HA -0.009 4.393 4.350 0.088 0.000 0.257 426 E C 1.023 177.769 176.600 0.244 0.000 1.150 426 E CA 0.072 56.592 56.400 0.200 0.000 0.942 426 E CB 1.973 31.716 29.700 0.072 0.000 0.979 426 E HN 0.535 nan 8.360 nan 0.000 0.447 427 V N 1.999 122.090 119.914 0.295 0.000 2.407 427 V HA -0.275 3.898 4.120 0.088 0.000 0.248 427 V C 1.962 178.023 176.094 -0.055 0.000 1.055 427 V CA 2.634 64.978 62.300 0.073 0.000 1.049 427 V CB -0.479 31.380 31.823 0.060 0.000 0.662 427 V HN 0.772 nan 8.190 nan 0.000 0.455 428 A N -0.248 122.557 122.820 -0.024 0.000 1.930 428 A HA -0.016 4.357 4.320 0.088 0.000 0.217 428 A C 2.310 179.835 177.584 -0.098 0.000 1.175 428 A CA 1.713 53.721 52.037 -0.050 0.000 0.627 428 A CB -1.158 17.826 19.000 -0.026 0.000 0.815 428 A HN 0.632 nan 8.150 nan 0.000 0.443 429 G N -0.748 107.950 108.800 -0.169 0.000 2.484 429 G HA2 -0.055 3.957 3.960 0.088 0.000 0.218 429 G HA3 -0.055 3.957 3.960 0.088 0.000 0.218 429 G C 1.491 176.158 174.900 -0.389 0.000 1.130 429 G CA 0.739 45.662 45.100 -0.295 0.000 0.784 429 G HN 0.413 nan 8.290 nan 0.000 0.543 430 L N -0.041 120.985 121.223 -0.329 0.000 2.023 430 L HA 0.087 4.480 4.340 0.088 0.000 0.205 430 L C 2.845 179.706 176.870 -0.015 0.000 1.073 430 L CA 0.993 55.796 54.840 -0.062 0.000 0.745 430 L CB -0.219 41.808 42.059 -0.054 0.000 0.900 430 L HN 0.200 nan 8.230 nan 0.000 0.435 431 L N -0.460 120.726 121.223 -0.062 0.000 2.046 431 L HA -0.153 4.240 4.340 0.088 0.000 0.208 431 L C 2.496 179.359 176.870 -0.011 0.000 1.077 431 L CA 1.336 56.157 54.840 -0.032 0.000 0.747 431 L CB -1.125 40.910 42.059 -0.041 0.000 0.896 431 L HN 0.365 nan 8.230 nan 0.000 0.432 432 G N -1.051 107.733 108.800 -0.026 0.000 2.559 432 G HA2 -0.191 3.822 3.960 0.088 0.000 0.216 432 G HA3 -0.191 3.822 3.960 0.088 0.000 0.216 432 G C 0.895 175.802 174.900 0.012 0.000 1.126 432 G CA 0.707 45.800 45.100 -0.012 0.000 0.778 432 G HN 0.344 nan 8.290 nan 0.000 0.543 433 D N -0.196 120.224 120.400 0.034 0.000 2.394 433 D HA 0.035 4.727 4.640 0.088 0.000 0.226 433 D C 2.371 178.725 176.300 0.090 0.000 0.990 433 D CA 0.242 54.292 54.000 0.083 0.000 0.902 433 D CB 0.155 41.057 40.800 0.171 0.000 1.038 433 D HN 0.401 nan 8.370 nan 0.000 0.499 434 I N -1.657 118.964 120.570 0.085 0.000 2.761 434 I HA 0.245 4.468 4.170 0.088 0.000 0.261 434 I C 2.032 178.186 176.117 0.061 0.000 1.198 434 I CA 0.865 62.211 61.300 0.077 0.000 1.482 434 I CB -0.679 37.361 38.000 0.067 0.000 1.100 434 I HN -0.073 nan 8.210 nan 0.000 0.445 435 G N 1.314 110.140 108.800 0.044 0.000 2.434 435 G HA2 -0.090 3.922 3.960 0.088 0.000 0.214 435 G HA3 -0.090 3.922 3.960 0.088 0.000 0.214 435 G C 1.657 176.581 174.900 0.040 0.000 1.202 435 G CA 0.553 45.675 45.100 0.036 0.000 0.788 435 G HN 0.537 nan 8.290 nan 0.000 0.539 436 G N -0.459 108.362 108.800 0.035 0.000 2.708 436 G HA2 -0.003 4.010 3.960 0.088 0.000 0.210 436 G HA3 -0.003 4.010 3.960 0.088 0.000 0.210 436 G C 1.571 176.492 174.900 0.035 0.000 1.141 436 G CA 0.856 45.972 45.100 0.026 0.000 0.788 436 G HN 0.506 nan 8.290 nan 0.000 0.531 437 Q N -1.356 118.489 119.800 0.075 0.000 2.324 437 Q HA 0.236 4.628 4.340 0.088 0.000 0.207 437 Q C 3.041 179.163 176.000 0.204 0.000 0.928 437 Q CA 1.005 56.892 55.803 0.141 0.000 0.890 437 Q CB -0.086 28.744 28.738 0.153 0.000 1.001 437 Q HN 0.473 nan 8.270 nan 0.000 0.517 438 M N -0.501 119.180 119.600 0.134 0.000 2.099 438 M HA 0.075 4.608 4.480 0.088 0.000 0.262 438 M C 2.000 178.372 176.300 0.120 0.000 1.067 438 M CA 2.213 57.592 55.300 0.132 0.000 1.124 438 M CB -1.754 30.891 32.600 0.076 0.000 1.353 438 M HN 0.317 nan 8.290 nan 0.000 0.410 439 G N -0.497 108.342 108.800 0.065 0.000 3.234 439 G HA2 0.339 4.352 3.960 0.088 0.000 0.221 439 G HA3 0.339 4.352 3.960 0.088 0.000 0.221 439 G C 1.138 176.027 174.900 -0.018 0.000 1.229 439 G CA 0.362 45.483 45.100 0.035 0.000 0.909 439 G HN 0.567 nan 8.290 nan 0.000 0.510 440 L N -1.546 119.633 121.223 -0.074 0.000 2.609 440 L HA 0.445 4.837 4.340 0.088 0.000 0.230 440 L C 1.210 177.783 176.870 -0.496 0.000 1.064 440 L CA 0.736 55.383 54.840 -0.322 0.000 0.873 440 L CB 0.001 41.767 42.059 -0.489 0.000 1.139 440 L HN 0.258 nan 8.230 nan 0.000 0.490 441 F N 0.032 119.997 119.950 0.025 0.000 2.724 441 F HA 0.255 4.833 4.527 0.085 0.000 0.306 441 F C 1.520 177.356 175.800 0.060 0.000 1.100 441 F CA -0.014 57.997 58.000 0.018 0.000 1.255 441 F CB 0.340 39.306 39.000 -0.058 0.000 1.072 441 F HN -0.045 nan 8.300 nan 0.000 0.589 442 I N -2.469 118.223 120.570 0.204 0.000 3.283 442 I HA 0.726 4.949 4.170 0.088 0.000 0.342 442 I C 0.646 176.840 176.117 0.129 0.000 1.510 442 I CA -0.023 61.394 61.300 0.196 0.000 1.006 442 I CB 0.147 38.241 38.000 0.157 0.000 1.596 442 I HN 0.077 nan 8.210 nan 0.000 0.509 443 G N 0.908 109.765 108.800 0.095 0.000 3.765 443 G HA2 0.271 4.284 3.960 0.088 0.000 0.153 443 G HA3 0.271 4.284 3.960 0.088 0.000 0.153 443 G C 0.784 175.696 174.900 0.018 0.000 1.286 443 G CA 0.578 45.705 45.100 0.045 0.000 0.814 443 G HN 0.407 nan 8.290 nan 0.000 0.772 444 A N 0.611 123.427 122.820 -0.008 0.000 2.503 444 A HA 0.646 5.018 4.320 0.088 0.000 0.263 444 A C 1.685 179.286 177.584 0.028 0.000 1.258 444 A CA 1.323 53.345 52.037 -0.024 0.000 0.936 444 A CB 0.026 18.964 19.000 -0.102 0.000 1.070 444 A HN 0.410 nan 8.150 nan 0.000 0.522 445 S N -0.186 115.574 115.700 0.100 0.000 2.496 445 S HA 0.025 4.548 4.470 0.088 0.000 0.224 445 S C 1.617 176.271 174.600 0.089 0.000 0.996 445 S CA 0.579 58.877 58.200 0.163 0.000 0.927 445 S CB -0.555 62.842 63.200 0.328 0.000 0.774 445 S HN 0.567 nan 8.310 nan 0.000 0.524 446 I N 1.028 121.633 120.570 0.058 0.000 2.567 446 I HA -0.116 4.107 4.170 0.088 0.000 0.257 446 I C 1.408 177.541 176.117 0.026 0.000 1.184 446 I CA 1.029 62.346 61.300 0.030 0.000 1.451 446 I CB -0.152 37.861 38.000 0.021 0.000 1.089 446 I HN 0.313 nan 8.210 nan 0.000 0.441 447 L N -1.032 120.212 121.223 0.035 0.000 2.616 447 L HA 0.072 4.465 4.340 0.088 0.000 0.229 447 L C 2.156 179.056 176.870 0.050 0.000 1.110 447 L CA 0.313 55.170 54.840 0.029 0.000 0.884 447 L CB -0.074 41.996 42.059 0.018 0.000 1.115 447 L HN 0.097 nan 8.230 nan 0.000 0.481 448 T N -1.214 113.393 114.554 0.089 0.000 3.023 448 T HA 0.042 4.445 4.350 0.088 0.000 0.249 448 T C 1.639 176.449 174.700 0.183 0.000 1.050 448 T CA 0.524 62.716 62.100 0.153 0.000 1.088 448 T CB 0.332 69.328 68.868 0.213 0.000 0.946 448 T HN 0.026 nan 8.240 nan 0.000 0.480 449 V N 1.561 121.554 119.914 0.132 0.000 2.951 449 V HA 0.114 4.287 4.120 0.088 0.000 0.255 449 V C 2.363 178.452 176.094 -0.009 0.000 1.088 449 V CA 0.781 63.135 62.300 0.090 0.000 1.109 449 V CB -0.392 31.458 31.823 0.044 0.000 0.724 449 V HN 0.354 nan 8.190 nan 0.000 0.471 450 L N -0.420 120.800 121.223 -0.005 0.000 2.201 450 L HA 0.006 4.398 4.340 0.088 0.000 0.212 450 L C 1.034 177.871 176.870 -0.056 0.000 1.105 450 L CA 1.677 56.500 54.840 -0.029 0.000 0.775 450 L CB 0.017 42.068 42.059 -0.013 0.000 0.913 450 L HN 0.369 nan 8.230 nan 0.000 0.440 451 E N 0.000 120.166 120.200 -0.057 0.000 2.725 451 E HA 0.000 4.403 4.350 0.088 0.000 0.291 451 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 451 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 451 E HN 0.000 nan 8.360 nan 0.000 0.440