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 3cx5_1_P DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.615 176.600 0.024 0.000 0.988 31 K CA 0.000 56.296 56.287 0.014 0.000 0.838 31 K CB 0.000 32.503 32.500 0.005 0.000 1.064 32 S N 1.289 117.017 115.700 0.047 0.000 2.549 32 S HA 0.008 4.478 4.470 -0.000 0.000 0.286 32 S C 1.370 176.000 174.600 0.050 0.000 1.314 32 S CA 0.557 58.806 58.200 0.082 0.000 1.062 32 S CB 0.656 63.940 63.200 0.140 0.000 0.865 32 S HN 0.621 nan 8.310 nan 0.000 0.498 33 T N 3.017 117.564 114.554 -0.012 0.000 3.072 33 T HA -0.041 4.308 4.350 -0.000 0.000 0.266 33 T C 1.157 175.765 174.700 -0.152 0.000 1.127 33 T CA 0.892 62.923 62.100 -0.115 0.000 1.107 33 T CB -0.490 68.251 68.868 -0.211 0.000 0.910 33 T HN 0.745 nan 8.240 nan 0.000 0.513 34 Y N 1.492 121.802 120.300 0.016 0.000 2.519 34 Y HA 0.291 4.841 4.550 -0.000 0.000 0.287 34 Y C 1.535 177.447 175.900 0.021 0.000 1.128 34 Y CA -0.131 57.979 58.100 0.018 0.000 1.282 34 Y CB -0.024 38.444 38.460 0.013 0.000 1.027 34 Y HN 0.055 nan 8.280 nan 0.000 0.551 35 R N 1.136 121.721 120.500 0.142 0.000 2.408 35 R HA 0.194 4.533 4.340 -0.000 0.000 0.308 35 R C -0.275 176.061 176.300 0.061 0.000 1.210 35 R CA -0.147 56.008 56.100 0.091 0.000 1.115 35 R CB 0.116 30.456 30.300 0.067 0.000 1.127 35 R HN 0.001 nan 8.270 nan 0.000 0.523 36 T N 5.341 119.942 114.554 0.077 0.000 2.902 36 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 36 T C -1.273 173.458 174.700 0.051 0.000 1.012 36 T CA -0.921 61.233 62.100 0.090 0.000 1.151 36 T CB 0.406 69.361 68.868 0.145 0.000 0.946 36 T HN 0.397 nan 8.240 nan 0.000 0.542 37 P HA 0.084 nan 4.420 nan 0.000 0.271 37 P C -0.200 176.975 177.300 -0.208 0.000 1.244 37 P CA -0.598 62.409 63.100 -0.154 0.000 0.793 37 P CB 0.522 32.056 31.700 -0.277 0.000 0.984 38 N N 0.333 118.895 118.700 -0.230 0.000 2.442 38 N HA 0.087 4.826 4.740 -0.000 0.000 0.265 38 N C -0.339 175.007 175.510 -0.274 0.000 1.138 38 N CA 0.020 52.979 53.050 -0.152 0.000 0.956 38 N CB -0.412 38.020 38.487 -0.092 0.000 1.067 38 N HN 0.281 nan 8.380 nan 0.000 0.474 39 F N 0.618 120.566 119.950 -0.004 0.000 2.706 39 F HA 0.200 4.727 4.527 -0.000 0.000 0.313 39 F C 1.501 177.296 175.800 -0.008 0.000 1.096 39 F CA -0.498 57.499 58.000 -0.006 0.000 1.219 39 F CB 0.585 39.581 39.000 -0.006 0.000 1.051 39 F HN 0.365 nan 8.300 nan 0.000 0.568 40 D N 1.404 121.891 120.400 0.145 0.000 2.191 40 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 40 D C 1.461 177.797 176.300 0.059 0.000 1.003 40 D CA 2.118 56.167 54.000 0.083 0.000 0.867 40 D CB -0.536 40.292 40.800 0.047 0.000 0.926 40 D HN 0.494 nan 8.370 nan 0.000 0.450 41 D N 0.112 120.542 120.400 0.051 0.000 2.182 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 41 D C 1.973 178.297 176.300 0.040 0.000 0.986 41 D CA 1.519 55.538 54.000 0.033 0.000 0.847 41 D CB -0.211 40.600 40.800 0.018 0.000 0.942 41 D HN 0.379 nan 8.370 nan 0.000 0.467 42 V N -2.470 117.487 119.914 0.073 0.000 3.645 42 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 42 V C 0.701 176.816 176.094 0.035 0.000 1.356 42 V CA -0.475 61.859 62.300 0.057 0.000 1.051 42 V CB -0.552 31.323 31.823 0.086 0.000 0.828 42 V HN 0.094 nan 8.190 nan 0.000 0.441 43 L N 3.033 124.285 121.223 0.049 0.000 2.426 43 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 43 L C 0.759 177.628 176.870 -0.003 0.000 1.169 43 L CA -0.226 54.623 54.840 0.016 0.000 0.836 43 L CB 0.935 43.014 42.059 0.033 0.000 1.112 43 L HN 0.386 nan 8.230 nan 0.000 0.465 44 K N 2.129 122.517 120.400 -0.021 0.000 2.336 44 K HA 0.060 4.380 4.320 -0.000 0.000 0.290 44 K C 0.041 176.631 176.600 -0.017 0.000 1.067 44 K CA -0.357 55.913 56.287 -0.028 0.000 0.962 44 K CB 0.865 33.341 32.500 -0.040 0.000 1.008 44 K HN 0.510 nan 8.250 nan 0.000 0.467 45 E N 2.602 122.794 120.200 -0.013 0.000 2.028 45 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 45 E C -0.094 176.501 176.600 -0.009 0.000 0.984 45 E CA 0.740 57.136 56.400 -0.007 0.000 0.800 45 E CB -0.349 29.349 29.700 -0.004 0.000 0.758 45 E HN 0.607 nan 8.360 nan 0.000 0.448 46 N N 1.131 119.823 118.700 -0.013 0.000 2.340 46 N HA 0.063 4.803 4.740 -0.000 0.000 0.236 46 N C -0.156 175.348 175.510 -0.011 0.000 1.296 46 N CA -0.003 53.040 53.050 -0.011 0.000 0.896 46 N CB 0.185 38.664 38.487 -0.012 0.000 1.127 46 N HN 0.142 nan 8.380 nan 0.000 0.442 47 N N 0.191 118.887 118.700 -0.007 0.000 2.267 47 N HA 0.060 4.800 4.740 -0.000 0.000 0.266 47 N C -0.797 174.709 175.510 -0.005 0.000 1.295 47 N CA 0.040 53.086 53.050 -0.006 0.000 0.914 47 N CB 0.133 38.618 38.487 -0.003 0.000 1.083 47 N HN 0.628 nan 8.380 nan 0.000 0.507 48 D N -1.747 118.651 120.400 -0.003 0.000 3.830 48 D HA -0.161 4.479 4.640 -0.000 0.000 0.247 48 D C -0.201 176.095 176.300 -0.006 0.000 1.073 48 D CA 0.493 54.492 54.000 -0.000 0.000 1.116 48 D CB -0.936 39.869 40.800 0.008 0.000 0.909 48 D HN 0.604 nan 8.370 nan 0.000 0.418 49 A N 2.812 125.626 122.820 -0.011 0.000 2.255 49 A HA -0.020 4.299 4.320 -0.000 0.000 0.206 49 A C 1.450 179.019 177.584 -0.025 0.000 1.193 49 A CA 0.902 52.927 52.037 -0.020 0.000 0.794 49 A CB 0.186 19.174 19.000 -0.019 0.000 0.794 49 A HN 0.467 nan 8.150 nan 0.000 0.481 50 D N -1.058 119.332 120.400 -0.017 0.000 2.398 50 D HA 0.041 4.681 4.640 -0.000 0.000 0.210 50 D C 1.535 177.834 176.300 -0.002 0.000 1.094 50 D CA 0.112 54.097 54.000 -0.025 0.000 0.839 50 D CB 0.209 40.999 40.800 -0.015 0.000 0.963 50 D HN 0.513 nan 8.370 nan 0.000 0.506 51 K N 1.195 121.609 120.400 0.024 0.000 2.009 51 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 51 K C 2.015 178.686 176.600 0.119 0.000 1.049 51 K CA 1.635 57.981 56.287 0.099 0.000 0.929 51 K CB -0.185 32.338 32.500 0.038 0.000 0.714 51 K HN 0.075 nan 8.250 nan 0.000 0.440 52 G N 1.004 109.798 108.800 -0.010 0.000 2.422 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 52 G C 1.536 176.410 174.900 -0.044 0.000 1.146 52 G CA 0.823 45.901 45.100 -0.037 0.000 0.769 52 G HN 0.335 nan 8.290 nan 0.000 0.547 53 R N 0.326 120.748 120.500 -0.130 0.000 2.066 53 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 53 R C 2.685 178.773 176.300 -0.354 0.000 1.131 53 R CA 1.739 57.613 56.100 -0.377 0.000 0.955 53 R CB -0.394 29.685 30.300 -0.369 0.000 0.851 53 R HN 0.311 nan 8.270 nan 0.000 0.432 54 S N -0.116 115.527 115.700 -0.094 0.000 2.368 54 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 54 S C 1.692 176.333 174.600 0.069 0.000 1.030 54 S CA 1.328 59.527 58.200 -0.001 0.000 0.999 54 S CB -0.410 62.789 63.200 -0.001 0.000 0.844 54 S HN 0.399 nan 8.310 nan 0.000 0.459 55 Y N 1.618 121.919 120.300 0.002 0.000 2.145 55 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 55 Y C 2.717 178.691 175.900 0.123 0.000 1.145 55 Y CA 0.956 59.096 58.100 0.067 0.000 1.148 55 Y CB -0.582 37.891 38.460 0.021 0.000 0.981 55 Y HN 0.273 nan 8.280 nan 0.000 0.507 56 A N -0.523 122.419 122.820 0.204 0.000 1.902 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 56 A C 1.813 179.579 177.584 0.303 0.000 1.181 56 A CA 1.663 53.805 52.037 0.174 0.000 0.623 56 A CB -1.108 17.928 19.000 0.059 0.000 0.818 56 A HN 0.512 nan 8.150 nan 0.000 0.443 57 Y N -1.818 118.547 120.300 0.108 0.000 2.373 57 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 57 Y C 2.037 177.976 175.900 0.066 0.000 1.129 57 Y CA 0.094 58.235 58.100 0.069 0.000 1.226 57 Y CB -1.108 37.389 38.460 0.063 0.000 1.000 57 Y HN 0.470 nan 8.280 nan 0.000 0.549 58 F N -0.069 119.967 119.950 0.145 0.000 2.163 58 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 58 F C 2.088 177.919 175.800 0.052 0.000 1.094 58 F CA 1.230 59.262 58.000 0.053 0.000 1.290 58 F CB -0.166 38.815 39.000 -0.032 0.000 1.017 58 F HN -0.140 nan 8.300 nan 0.000 0.483 59 M N -0.217 119.433 119.600 0.083 0.000 2.086 59 M HA -0.155 4.324 4.480 -0.000 0.000 0.261 59 M C 2.275 178.536 176.300 -0.065 0.000 1.067 59 M CA 1.300 56.604 55.300 0.007 0.000 1.116 59 M CB -1.401 31.276 32.600 0.128 0.000 1.348 59 M HN 0.068 nan 8.290 nan 0.000 0.407 60 V N 0.397 120.315 119.914 0.006 0.000 2.343 60 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 60 V C 2.677 178.718 176.094 -0.088 0.000 1.051 60 V CA 2.126 64.415 62.300 -0.017 0.000 1.036 60 V CB -1.702 30.135 31.823 0.024 0.000 0.654 60 V HN 0.586 nan 8.190 nan 0.000 0.451 61 G N -0.411 108.314 108.800 -0.124 0.000 2.421 61 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 61 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 61 G C 1.775 176.537 174.900 -0.230 0.000 1.171 61 G CA 1.052 46.052 45.100 -0.166 0.000 0.775 61 G HN 0.613 nan 8.290 nan 0.000 0.543 62 A N 0.246 122.832 122.820 -0.391 0.000 1.933 62 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 62 A C 2.349 179.820 177.584 -0.188 0.000 1.175 62 A CA 1.910 53.727 52.037 -0.367 0.000 0.628 62 A CB -0.356 18.305 19.000 -0.566 0.000 0.814 62 A HN 0.425 nan 8.150 nan 0.000 0.444 63 M N -0.479 119.033 119.600 -0.147 0.000 2.132 63 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 63 M C 2.064 178.323 176.300 -0.069 0.000 1.065 63 M CA 1.737 56.989 55.300 -0.081 0.000 1.122 63 M CB -0.337 32.231 32.600 -0.053 0.000 1.365 63 M HN 0.408 nan 8.290 nan 0.000 0.411 64 G N 0.645 109.398 108.800 -0.078 0.000 2.422 64 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 64 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 64 G C 1.280 176.144 174.900 -0.060 0.000 1.140 64 G CA 0.810 45.873 45.100 -0.063 0.000 0.775 64 G HN 0.438 nan 8.290 nan 0.000 0.545 65 L N 0.729 121.906 121.223 -0.076 0.000 2.005 65 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 65 L C 2.611 179.453 176.870 -0.048 0.000 1.072 65 L CA 1.418 56.220 54.840 -0.064 0.000 0.744 65 L CB -1.109 40.901 42.059 -0.081 0.000 0.895 65 L HN 0.218 nan 8.230 nan 0.000 0.433 66 L N -0.702 120.490 121.223 -0.052 0.000 2.131 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 66 L C 2.433 179.289 176.870 -0.024 0.000 1.092 66 L CA 1.119 55.938 54.840 -0.034 0.000 0.759 66 L CB -0.648 41.390 42.059 -0.034 0.000 0.903 66 L HN 0.252 nan 8.230 nan 0.000 0.435 67 S N -0.788 114.895 115.700 -0.027 0.000 2.387 67 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 67 S C 2.221 176.812 174.600 -0.014 0.000 1.026 67 S CA 1.287 59.476 58.200 -0.018 0.000 0.972 67 S CB 0.011 63.199 63.200 -0.021 0.000 0.814 67 S HN 0.352 nan 8.310 nan 0.000 0.477 68 S N 1.686 117.374 115.700 -0.020 0.000 2.368 68 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 68 S C 2.221 176.815 174.600 -0.010 0.000 1.029 68 S CA 0.912 59.103 58.200 -0.016 0.000 0.988 68 S CB -0.375 62.812 63.200 -0.022 0.000 0.838 68 S HN 0.595 nan 8.310 nan 0.000 0.462 69 A N 1.379 124.192 122.820 -0.012 0.000 1.968 69 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 69 A C 2.260 179.844 177.584 -0.001 0.000 1.169 69 A CA 1.506 53.539 52.037 -0.007 0.000 0.638 69 A CB -1.186 17.808 19.000 -0.010 0.000 0.812 69 A HN 0.505 nan 8.150 nan 0.000 0.446 70 G N -0.427 108.373 108.800 -0.000 0.000 2.402 70 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 70 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 70 G C 1.735 176.646 174.900 0.019 0.000 1.162 70 G CA 1.258 46.362 45.100 0.007 0.000 0.777 70 G HN 0.723 nan 8.290 nan 0.000 0.539 71 A N 0.718 123.548 122.820 0.016 0.000 1.902 71 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 71 A C 2.202 179.805 177.584 0.032 0.000 1.181 71 A CA 2.140 54.192 52.037 0.025 0.000 0.623 71 A CB -0.424 18.582 19.000 0.011 0.000 0.818 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 K N -0.256 120.155 120.400 0.020 0.000 2.026 72 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 72 K C 2.250 178.866 176.600 0.028 0.000 1.048 72 K CA 1.639 57.937 56.287 0.020 0.000 0.929 72 K CB -0.222 32.283 32.500 0.008 0.000 0.713 72 K HN 0.400 nan 8.250 nan 0.000 0.439 73 S N 0.061 115.774 115.700 0.021 0.000 2.370 73 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 73 S C 1.835 176.452 174.600 0.030 0.000 1.033 73 S CA 1.819 60.028 58.200 0.015 0.000 1.011 73 S CB -0.353 62.849 63.200 0.004 0.000 0.852 73 S HN 0.468 nan 8.310 nan 0.000 0.457 74 T N 1.846 116.438 114.554 0.062 0.000 2.737 74 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 74 T C 1.946 176.798 174.700 0.254 0.000 1.038 74 T CA 1.207 63.388 62.100 0.135 0.000 1.144 74 T CB -0.432 68.536 68.868 0.168 0.000 0.866 74 T HN 0.188 nan 8.240 nan 0.000 0.434 75 V N 1.583 121.604 119.914 0.178 0.000 2.343 75 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 75 V C 2.475 178.660 176.094 0.152 0.000 1.051 75 V CA 1.699 64.102 62.300 0.172 0.000 1.036 75 V CB -0.600 31.267 31.823 0.074 0.000 0.654 75 V HN 0.546 nan 8.190 nan 0.000 0.451 76 E N -0.312 119.939 120.200 0.084 0.000 2.150 76 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 76 E C 2.272 178.889 176.600 0.027 0.000 0.985 76 E CA 1.656 58.084 56.400 0.047 0.000 0.814 76 E CB -0.235 29.477 29.700 0.020 0.000 0.752 76 E HN 0.591 nan 8.360 nan 0.000 0.466 77 T N 0.610 115.163 114.554 -0.002 0.000 2.708 77 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 77 T C 1.463 176.077 174.700 -0.143 0.000 1.037 77 T CA 1.103 63.133 62.100 -0.116 0.000 1.146 77 T CB -0.322 68.409 68.868 -0.229 0.000 0.865 77 T HN 0.087 nan 8.240 nan 0.000 0.435 78 F N 0.952 120.895 119.950 -0.011 0.000 2.113 78 F HA 0.088 4.614 4.527 -0.001 0.000 0.297 78 F C 2.260 178.052 175.800 -0.013 0.000 1.103 78 F CA 0.660 58.653 58.000 -0.012 0.000 1.248 78 F CB -0.598 38.395 39.000 -0.011 0.000 0.999 78 F HN 0.093 nan 8.300 nan 0.000 0.475 79 I N -0.168 120.508 120.570 0.176 0.000 2.208 79 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 79 I C 2.508 178.653 176.117 0.046 0.000 1.097 79 I CA 1.789 63.142 61.300 0.089 0.000 1.363 79 I CB -0.714 37.322 38.000 0.061 0.000 1.051 79 I HN 0.194 nan 8.210 nan 0.000 0.413 80 S N 0.253 115.968 115.700 0.024 0.000 2.447 80 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 80 S C 2.006 176.601 174.600 -0.008 0.000 1.006 80 S CA 1.014 59.213 58.200 -0.001 0.000 0.957 80 S CB -0.648 62.543 63.200 -0.016 0.000 0.773 80 S HN 0.565 nan 8.310 nan 0.000 0.507 81 S N 1.404 117.100 115.700 -0.005 0.000 2.474 81 S HA 0.110 4.580 4.470 -0.000 0.000 0.235 81 S C 1.677 176.280 174.600 0.005 0.000 0.997 81 S CA 0.666 58.859 58.200 -0.011 0.000 0.949 81 S CB -0.671 62.519 63.200 -0.017 0.000 0.766 81 S HN 0.554 nan 8.310 nan 0.000 0.517 82 M N 2.273 121.883 119.600 0.017 0.000 2.541 82 M HA 0.085 4.565 4.480 -0.000 0.000 0.252 82 M C 0.921 177.220 176.300 -0.002 0.000 1.125 82 M CA 0.365 55.672 55.300 0.012 0.000 1.091 82 M CB -0.164 32.448 32.600 0.021 0.000 1.420 82 M HN 0.469 nan 8.290 nan 0.000 0.486 83 T N -0.456 114.094 114.554 -0.006 0.000 2.860 83 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 83 T C 0.477 175.165 174.700 -0.020 0.000 1.045 83 T CA -0.828 61.264 62.100 -0.014 0.000 1.071 83 T CB 1.005 69.865 68.868 -0.015 0.000 0.985 83 T HN 0.273 nan 8.240 nan 0.000 0.537 84 A N 2.879 125.684 122.820 -0.026 0.000 2.591 84 A HA 0.389 4.709 4.320 -0.000 0.000 0.244 84 A C 1.205 178.771 177.584 -0.031 0.000 1.031 84 A CA 0.149 52.166 52.037 -0.033 0.000 0.767 84 A CB -1.084 17.892 19.000 -0.041 0.000 0.942 84 A HN 1.256 nan 8.150 nan 0.000 0.514 85 T N 0.355 114.891 114.554 -0.030 0.000 2.860 85 T HA 0.459 4.809 4.350 -0.000 0.000 0.299 85 T C 1.456 176.138 174.700 -0.031 0.000 1.045 85 T CA -0.077 62.006 62.100 -0.029 0.000 1.071 85 T CB 1.130 69.982 68.868 -0.026 0.000 0.985 85 T HN 1.400 nan 8.240 nan 0.000 0.537 86 A N 1.738 124.541 122.820 -0.028 0.000 1.986 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 86 A C 2.052 179.618 177.584 -0.030 0.000 1.171 86 A CA 1.884 53.904 52.037 -0.028 0.000 0.640 86 A CB -0.909 18.076 19.000 -0.025 0.000 0.811 86 A HN 1.009 nan 8.150 nan 0.000 0.451 87 D N -0.104 120.278 120.400 -0.030 0.000 2.347 87 D HA -0.057 4.582 4.640 -0.000 0.000 0.213 87 D C 1.491 177.767 176.300 -0.040 0.000 0.985 87 D CA 1.368 55.349 54.000 -0.031 0.000 0.879 87 D CB -0.509 40.275 40.800 -0.028 0.000 0.919 87 D HN 0.580 nan 8.370 nan 0.000 0.526 88 V N -2.229 117.659 119.914 -0.045 0.000 3.644 88 V HA 0.227 4.347 4.120 -0.000 0.000 0.267 88 V C 1.956 178.008 176.094 -0.069 0.000 1.277 88 V CA -0.083 62.182 62.300 -0.058 0.000 1.096 88 V CB -0.661 31.128 31.823 -0.057 0.000 0.828 88 V HN -0.004 nan 8.190 nan 0.000 0.446 89 L N 1.883 123.071 121.223 -0.057 0.000 2.693 89 L HA 0.416 4.756 4.340 -0.000 0.000 0.242 89 L C 1.338 178.172 176.870 -0.060 0.000 1.157 89 L CA 0.434 55.238 54.840 -0.059 0.000 0.929 89 L CB -0.466 41.567 42.059 -0.043 0.000 1.103 89 L HN 0.424 nan 8.230 nan 0.000 0.430 90 A N 0.959 123.740 122.820 -0.065 0.000 2.310 90 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 90 A C 0.053 177.586 177.584 -0.086 0.000 1.269 90 A CA -0.307 51.695 52.037 -0.059 0.000 0.909 90 A CB 0.030 19.001 19.000 -0.048 0.000 1.144 90 A HN 0.218 nan 8.150 nan 0.000 0.540 91 M N 2.986 122.545 119.600 -0.069 0.000 2.157 91 M HA 0.513 4.992 4.480 -0.000 0.000 0.354 91 M C 0.533 176.827 176.300 -0.010 0.000 1.170 91 M CA -0.031 55.218 55.300 -0.085 0.000 1.060 91 M CB 1.621 34.203 32.600 -0.029 0.000 1.615 91 M HN 0.738 nan 8.290 nan 0.000 0.460 92 A N 2.930 125.743 122.820 -0.012 0.000 2.806 92 A HA 0.901 5.221 4.320 -0.000 0.000 0.254 92 A C -0.748 176.982 177.584 0.243 0.000 1.437 92 A CA -0.477 51.606 52.037 0.078 0.000 0.903 92 A CB 0.896 19.916 19.000 0.033 0.000 1.609 92 A HN 0.660 nan 8.150 nan 0.000 0.505 93 K N -0.885 119.635 120.400 0.200 0.000 2.695 93 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 93 K C -1.735 174.933 176.600 0.113 0.000 1.016 93 K CA -0.122 56.274 56.287 0.181 0.000 0.928 93 K CB 1.574 34.125 32.500 0.084 0.000 1.235 93 K HN 0.613 nan 8.250 nan 0.000 0.467 94 V N 3.315 123.305 119.914 0.127 0.000 2.567 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.289 94 V C -0.751 175.325 176.094 -0.029 0.000 1.049 94 V CA -0.099 62.235 62.300 0.056 0.000 0.969 94 V CB 1.355 33.234 31.823 0.094 0.000 0.995 94 V HN 0.771 nan 8.190 nan 0.000 0.471 95 E N 4.409 124.588 120.200 -0.035 0.000 2.183 95 E HA 0.622 4.972 4.350 -0.000 0.000 0.271 95 E C -1.452 175.103 176.600 -0.076 0.000 0.919 95 E CA -0.661 55.696 56.400 -0.072 0.000 0.781 95 E CB 2.378 32.046 29.700 -0.054 0.000 1.140 95 E HN 0.530 nan 8.360 nan 0.000 0.402 96 V N 2.672 122.513 119.914 -0.121 0.000 2.487 96 V HA 0.180 4.300 4.120 -0.000 0.000 0.298 96 V C -0.078 175.930 176.094 -0.142 0.000 1.028 96 V CA -0.958 61.270 62.300 -0.120 0.000 0.860 96 V CB 1.595 33.330 31.823 -0.148 0.000 0.991 96 V HN 0.699 nan 8.190 nan 0.000 0.427 97 N N 4.206 122.851 118.700 -0.093 0.000 2.406 97 N HA 0.150 4.890 4.740 -0.000 0.000 0.269 97 N C 0.980 176.425 175.510 -0.109 0.000 1.210 97 N CA -0.357 52.644 53.050 -0.081 0.000 0.966 97 N CB 0.540 39.007 38.487 -0.033 0.000 1.293 97 N HN 0.695 nan 8.380 nan 0.000 0.491 98 L N 2.972 124.067 121.223 -0.214 0.000 2.265 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 98 L C 2.447 179.302 176.870 -0.025 0.000 1.117 98 L CA 0.728 55.357 54.840 -0.351 0.000 0.782 98 L CB -0.368 41.201 42.059 -0.818 0.000 0.914 98 L HN 0.580 nan 8.230 nan 0.000 0.441 99 A N 0.230 123.061 122.820 0.018 0.000 2.015 99 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 99 A C 2.407 180.052 177.584 0.102 0.000 1.163 99 A CA 1.375 53.465 52.037 0.088 0.000 0.646 99 A CB -0.388 18.647 19.000 0.057 0.000 0.806 99 A HN 0.372 nan 8.150 nan 0.000 0.448 100 A N -0.674 122.190 122.820 0.073 0.000 2.238 100 A HA 0.377 4.697 4.320 -0.000 0.000 0.208 100 A C 0.688 178.341 177.584 0.115 0.000 1.177 100 A CA 0.008 52.091 52.037 0.078 0.000 0.804 100 A CB -0.357 18.671 19.000 0.046 0.000 0.823 100 A HN 0.431 nan 8.150 nan 0.000 0.482 101 I N 1.334 122.009 120.570 0.176 0.000 2.304 101 I HA 0.245 4.414 4.170 -0.000 0.000 0.291 101 I C -2.224 174.093 176.117 0.332 0.000 1.018 101 I CA -2.149 59.299 61.300 0.246 0.000 1.260 101 I CB 1.247 39.442 38.000 0.324 0.000 1.390 101 I HN 0.014 nan 8.210 nan 0.000 0.475 102 P HA -0.012 nan 4.420 nan 0.000 0.278 102 P C 0.647 178.041 177.300 0.156 0.000 1.270 102 P CA -0.422 62.782 63.100 0.173 0.000 0.800 102 P CB 0.590 32.339 31.700 0.081 0.000 1.142 103 L N 0.607 121.775 121.223 -0.091 0.000 1.871 103 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 103 L C 1.668 178.326 176.870 -0.354 0.000 1.092 103 L CA 2.300 56.853 54.840 -0.478 0.000 0.815 103 L CB -1.781 40.090 42.059 -0.313 0.000 0.891 103 L HN 0.470 nan 8.230 nan 0.000 0.428 104 G N 1.107 109.790 108.800 -0.195 0.000 3.284 104 G HA2 0.121 4.080 3.960 -0.000 0.000 0.251 104 G HA3 0.121 4.080 3.960 -0.000 0.000 0.251 104 G C -0.072 174.797 174.900 -0.051 0.000 0.913 104 G CA -0.144 44.887 45.100 -0.115 0.000 1.947 104 G HN 0.085 nan 8.290 nan 0.000 0.635 105 K N 0.393 120.798 120.400 0.008 0.000 2.316 105 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 105 K C -0.358 176.294 176.600 0.088 0.000 0.934 105 K CA -0.780 55.531 56.287 0.039 0.000 0.802 105 K CB 2.042 34.578 32.500 0.060 0.000 1.171 105 K HN 0.263 nan 8.250 nan 0.000 0.426 106 N N 0.043 118.770 118.700 0.045 0.000 2.473 106 N HA 0.438 5.178 4.740 -0.000 0.000 0.291 106 N C -1.071 174.488 175.510 0.083 0.000 1.083 106 N CA -0.573 52.520 53.050 0.071 0.000 0.951 106 N CB 1.529 40.007 38.487 -0.015 0.000 1.164 106 N HN 0.032 nan 8.380 nan 0.000 0.480 107 V N 2.218 122.202 119.914 0.117 0.000 2.709 107 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 107 V C -0.818 175.360 176.094 0.139 0.000 1.062 107 V CA -0.643 61.723 62.300 0.109 0.000 0.901 107 V CB 2.088 33.975 31.823 0.105 0.000 1.003 107 V HN 0.301 nan 8.190 nan 0.000 0.425 108 V N 5.517 125.514 119.914 0.139 0.000 2.444 108 V HA 0.705 4.824 4.120 -0.000 0.000 0.294 108 V C -0.434 175.743 176.094 0.138 0.000 1.022 108 V CA -0.620 61.805 62.300 0.208 0.000 0.850 108 V CB 1.810 33.780 31.823 0.245 0.000 0.992 108 V HN 0.741 nan 8.190 nan 0.000 0.426 109 V N 1.603 121.592 119.914 0.125 0.000 2.876 109 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 109 V C -0.510 175.642 176.094 0.097 0.000 1.085 109 V CA -1.154 61.198 62.300 0.086 0.000 0.945 109 V CB 1.930 33.785 31.823 0.054 0.000 1.017 109 V HN 0.822 nan 8.190 nan 0.000 0.428 110 K N 2.427 122.877 120.400 0.084 0.000 2.234 110 K HA 0.446 4.766 4.320 -0.000 0.000 0.282 110 K C -1.617 175.069 176.600 0.142 0.000 1.039 110 K CA -0.414 55.921 56.287 0.081 0.000 0.928 110 K CB 1.090 33.611 32.500 0.034 0.000 1.039 110 K HN 0.910 nan 8.250 nan 0.000 0.470 111 W N 5.666 126.938 121.300 -0.047 0.000 2.884 111 W HA 0.170 4.830 4.660 -0.000 0.000 0.336 111 W C -0.889 175.600 176.519 -0.050 0.000 1.038 111 W CA -0.382 56.932 57.345 -0.050 0.000 1.247 111 W CB 0.767 30.190 29.460 -0.061 0.000 1.351 111 W HN 0.888 nan 8.180 nan 0.000 0.446 112 Q N 4.993 124.323 119.800 -0.783 0.000 2.475 112 Q HA -0.224 4.116 4.340 -0.000 0.000 0.280 112 Q C 1.336 177.074 176.000 -0.437 0.000 1.234 112 Q CA 1.988 57.316 55.803 -0.791 0.000 0.873 112 Q CB -1.123 26.755 28.738 -1.434 0.000 1.256 112 Q HN 1.712 nan 8.270 nan 0.000 0.475 113 G N -0.806 107.842 108.800 -0.253 0.000 2.284 113 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 113 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 113 G C -0.026 174.806 174.900 -0.114 0.000 0.997 113 G CA 0.754 45.763 45.100 -0.152 0.000 0.621 113 G HN 0.418 nan 8.290 nan 0.000 0.534 114 K N 1.880 122.203 120.400 -0.129 0.000 2.110 114 K HA 0.516 4.835 4.320 -0.000 0.000 0.263 114 K C -2.544 174.051 176.600 -0.008 0.000 0.975 114 K CA -1.870 54.377 56.287 -0.067 0.000 0.895 114 K CB 2.006 34.473 32.500 -0.055 0.000 1.060 114 K HN 0.103 nan 8.250 nan 0.000 0.448 115 P HA 0.087 nan 4.420 nan 0.000 0.279 115 P C -0.712 176.521 177.300 -0.112 0.000 1.239 115 P CA -0.361 62.713 63.100 -0.044 0.000 0.789 115 P CB 0.931 32.590 31.700 -0.068 0.000 0.933 116 V N 4.984 124.895 119.914 -0.005 0.000 2.407 116 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 116 V C 0.136 176.307 176.094 0.128 0.000 1.018 116 V CA -0.546 61.735 62.300 -0.033 0.000 0.842 116 V CB 0.762 32.581 31.823 -0.006 0.000 0.996 116 V HN 0.442 nan 8.190 nan 0.000 0.426 117 F N 5.316 125.209 119.950 -0.094 0.000 2.427 117 F HA 0.552 5.079 4.527 -0.000 0.000 0.352 117 F C 0.264 176.037 175.800 -0.045 0.000 1.100 117 F CA -0.585 57.379 58.000 -0.060 0.000 1.191 117 F CB 1.113 39.995 39.000 -0.196 0.000 1.128 117 F HN 0.284 nan 8.300 nan 0.000 0.533 118 I N 4.462 125.169 120.570 0.228 0.000 2.500 118 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 118 I C -0.548 175.733 176.117 0.274 0.000 1.063 118 I CA -0.566 60.839 61.300 0.174 0.000 1.062 118 I CB 2.224 40.265 38.000 0.069 0.000 1.223 118 I HN 0.567 nan 8.210 nan 0.000 0.435 119 R N 4.662 125.368 120.500 0.344 0.000 2.599 119 R HA 0.388 4.728 4.340 -0.000 0.000 0.295 119 R C -0.906 175.629 176.300 0.392 0.000 0.963 119 R CA -0.690 55.621 56.100 0.353 0.000 0.883 119 R CB 1.607 32.120 30.300 0.356 0.000 1.171 119 R HN 0.678 nan 8.270 nan 0.000 0.450 120 H N 4.999 124.172 119.070 0.171 0.000 2.908 120 H HA 0.228 4.784 4.556 -0.000 0.000 0.269 120 H C -0.435 174.806 175.328 -0.145 0.000 1.303 120 H CA -0.613 55.339 56.048 -0.161 0.000 1.341 120 H CB 0.367 30.055 29.762 -0.124 0.000 1.519 120 H HN 0.331 nan 8.280 nan 0.000 0.505 121 R N 2.611 123.125 120.500 0.024 0.000 2.491 121 R HA 0.034 4.374 4.340 -0.000 0.000 0.283 121 R C 0.600 176.833 176.300 -0.112 0.000 1.072 121 R CA 0.078 56.162 56.100 -0.026 0.000 1.048 121 R CB 0.782 31.094 30.300 0.020 0.000 0.983 121 R HN 0.632 nan 8.270 nan 0.000 0.450 122 T N -0.125 114.360 114.554 -0.115 0.000 2.816 122 T HA 0.161 4.511 4.350 -0.000 0.000 0.282 122 T C -1.790 172.883 174.700 -0.045 0.000 0.993 122 T CA -1.728 60.304 62.100 -0.113 0.000 0.994 122 T CB 1.195 70.021 68.868 -0.070 0.000 1.025 122 T HN 0.234 nan 8.240 nan 0.000 0.529 123 P HA -0.126 nan 4.420 nan 0.000 0.216 123 P C 1.352 178.686 177.300 0.058 0.000 1.150 123 P CA 1.216 64.321 63.100 0.009 0.000 0.837 123 P CB -0.127 31.578 31.700 0.008 0.000 0.786 124 H N 0.350 119.401 119.070 -0.032 0.000 2.353 124 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 124 H C 1.676 177.000 175.328 -0.007 0.000 1.090 124 H CA 1.775 57.811 56.048 -0.020 0.000 1.327 124 H CB -0.470 29.276 29.762 -0.027 0.000 1.383 124 H HN 0.151 nan 8.280 nan 0.000 0.508 125 E N -0.216 119.902 120.200 -0.137 0.000 2.106 125 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 125 E C 2.427 178.982 176.600 -0.076 0.000 0.984 125 E CA 1.157 57.458 56.400 -0.165 0.000 0.806 125 E CB 0.032 29.684 29.700 -0.079 0.000 0.750 125 E HN 0.514 nan 8.360 nan 0.000 0.458 126 I N 1.120 121.671 120.570 -0.032 0.000 2.226 126 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 126 I C 2.789 178.906 176.117 0.000 0.000 1.100 126 I CA 1.306 62.604 61.300 -0.003 0.000 1.374 126 I CB -0.302 37.698 38.000 -0.001 0.000 1.057 126 I HN 0.167 nan 8.210 nan 0.000 0.413 127 Q N 1.120 120.918 119.800 -0.002 0.000 2.119 127 Q HA -0.271 4.069 4.340 -0.000 0.000 0.201 127 Q C 2.140 178.138 176.000 -0.003 0.000 0.972 127 Q CA 1.739 57.549 55.803 0.013 0.000 0.847 127 Q CB -0.029 28.737 28.738 0.046 0.000 0.903 127 Q HN 0.485 nan 8.270 nan 0.000 0.433 128 E N -0.401 119.763 120.200 -0.060 0.000 2.077 128 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 128 E C 1.788 178.389 176.600 0.001 0.000 0.989 128 E CA 1.072 57.434 56.400 -0.063 0.000 0.800 128 E CB -0.147 29.447 29.700 -0.177 0.000 0.746 128 E HN 0.488 nan 8.360 nan 0.000 0.452 129 A N 1.569 124.397 122.820 0.012 0.000 1.902 129 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 129 A C 1.686 179.298 177.584 0.047 0.000 1.181 129 A CA 1.753 53.819 52.037 0.048 0.000 0.623 129 A CB -0.641 18.396 19.000 0.062 0.000 0.818 129 A HN 0.508 nan 8.150 nan 0.000 0.443 130 N N -1.196 117.526 118.700 0.036 0.000 2.276 130 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 130 N C 0.109 175.639 175.510 0.032 0.000 1.127 130 N CA 0.746 53.818 53.050 0.036 0.000 0.834 130 N CB 0.263 38.770 38.487 0.032 0.000 1.014 130 N HN 0.091 nan 8.380 nan 0.000 0.491 131 S N -0.383 115.337 115.700 0.033 0.000 2.741 131 S HA 0.265 4.735 4.470 -0.000 0.000 0.247 131 S C -0.294 174.329 174.600 0.038 0.000 1.050 131 S CA -0.580 57.640 58.200 0.033 0.000 1.025 131 S CB 0.492 63.711 63.200 0.032 0.000 0.897 131 S HN 0.102 nan 8.310 nan 0.000 0.508 132 V N 2.236 122.175 119.914 0.042 0.000 2.435 132 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 132 V C 0.051 176.168 176.094 0.038 0.000 1.030 132 V CA -1.088 61.240 62.300 0.047 0.000 0.881 132 V CB 1.553 33.411 31.823 0.059 0.000 0.983 132 V HN 0.274 nan 8.190 nan 0.000 0.445 133 D N 4.169 124.591 120.400 0.036 0.000 2.425 133 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 133 D C 1.059 177.374 176.300 0.025 0.000 1.147 133 D CA -0.226 53.791 54.000 0.028 0.000 0.879 133 D CB 1.251 42.067 40.800 0.027 0.000 1.179 133 D HN 0.334 nan 8.370 nan 0.000 0.456 134 M N 2.260 121.873 119.600 0.021 0.000 2.267 134 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 134 M C 2.120 178.428 176.300 0.012 0.000 1.063 134 M CA 0.877 56.187 55.300 0.017 0.000 1.090 134 M CB -1.236 31.373 32.600 0.015 0.000 1.392 134 M HN 0.450 nan 8.290 nan 0.000 0.422 135 S N 0.394 116.102 115.700 0.014 0.000 2.442 135 S HA -0.023 4.447 4.470 -0.000 0.000 0.236 135 S C 1.806 176.412 174.600 0.010 0.000 1.007 135 S CA 1.020 59.227 58.200 0.011 0.000 0.965 135 S CB -0.542 62.666 63.200 0.013 0.000 0.773 135 S HN 0.464 nan 8.310 nan 0.000 0.504 136 A N 0.580 123.408 122.820 0.014 0.000 2.251 136 A HA 0.548 4.868 4.320 -0.000 0.000 0.209 136 A C 0.558 178.135 177.584 -0.011 0.000 1.187 136 A CA -0.216 51.829 52.037 0.014 0.000 0.823 136 A CB -0.256 18.766 19.000 0.036 0.000 0.846 136 A HN 0.550 nan 8.150 nan 0.000 0.486 137 L N -0.128 121.088 121.223 -0.013 0.000 2.341 137 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 137 L C 1.276 178.131 176.870 -0.025 0.000 1.005 137 L CA -0.753 54.069 54.840 -0.029 0.000 0.818 137 L CB 1.879 43.930 42.059 -0.014 0.000 1.259 137 L HN 0.373 nan 8.230 nan 0.000 0.418 138 K N -0.290 120.086 120.400 -0.039 0.000 2.296 138 K HA -0.031 4.288 4.320 -0.000 0.000 0.200 138 K C -0.061 176.531 176.600 -0.014 0.000 1.048 138 K CA 0.862 57.132 56.287 -0.028 0.000 0.966 138 K CB 0.234 32.710 32.500 -0.041 0.000 0.754 138 K HN 0.455 nan 8.250 nan 0.000 0.466 139 D N 1.775 122.169 120.400 -0.010 0.000 2.441 139 D HA 0.283 4.923 4.640 -0.000 0.000 0.287 139 D C -2.749 173.557 176.300 0.010 0.000 1.198 139 D CA -2.678 51.325 54.000 0.005 0.000 0.894 139 D CB 1.171 41.980 40.800 0.016 0.000 1.070 139 D HN -0.082 nan 8.370 nan 0.000 0.499 140 P HA 0.068 nan 4.420 nan 0.000 0.258 140 P C -0.912 176.398 177.300 0.018 0.000 1.187 140 P CA 0.387 63.494 63.100 0.012 0.000 0.767 140 P CB 0.342 32.048 31.700 0.010 0.000 0.770 141 Q N 1.820 121.634 119.800 0.023 0.000 2.352 141 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 141 Q C -0.774 175.246 176.000 0.033 0.000 1.006 141 Q CA -0.660 55.159 55.803 0.028 0.000 0.880 141 Q CB 1.586 30.343 28.738 0.031 0.000 1.392 141 Q HN 0.455 nan 8.270 nan 0.000 0.401 142 T N -0.562 114.012 114.554 0.033 0.000 2.882 142 T HA 0.127 4.477 4.350 -0.000 0.000 0.287 142 T C 0.682 175.410 174.700 0.046 0.000 1.014 142 T CA -0.037 62.085 62.100 0.037 0.000 1.049 142 T CB 1.084 69.971 68.868 0.031 0.000 1.001 142 T HN 0.691 nan 8.240 nan 0.000 0.525 143 D N 1.331 121.762 120.400 0.051 0.000 2.144 143 D HA -0.067 4.572 4.640 -0.000 0.000 0.199 143 D C 2.233 178.573 176.300 0.066 0.000 0.984 143 D CA 1.589 55.627 54.000 0.063 0.000 0.834 143 D CB -0.485 40.352 40.800 0.062 0.000 0.955 143 D HN 0.735 nan 8.370 nan 0.000 0.465 144 A N 0.214 123.066 122.820 0.054 0.000 1.972 144 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 144 A C 1.750 179.364 177.584 0.051 0.000 1.169 144 A CA 1.608 53.676 52.037 0.052 0.000 0.635 144 A CB -0.371 18.652 19.000 0.038 0.000 0.810 144 A HN 0.171 nan 8.150 nan 0.000 0.446 145 D N -0.760 119.667 120.400 0.044 0.000 2.348 145 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 145 D C 1.947 178.276 176.300 0.049 0.000 0.970 145 D CA 0.728 54.751 54.000 0.037 0.000 0.889 145 D CB -0.102 40.716 40.800 0.030 0.000 0.912 145 D HN 0.508 nan 8.370 nan 0.000 0.524 146 R N -0.165 120.376 120.500 0.068 0.000 2.254 146 R HA 0.141 4.481 4.340 -0.000 0.000 0.193 146 R C 0.564 176.951 176.300 0.145 0.000 0.929 146 R CA 0.168 56.321 56.100 0.089 0.000 1.038 146 R CB 1.112 31.458 30.300 0.077 0.000 1.009 146 R HN 0.057 nan 8.270 nan 0.000 0.512 147 V N -1.981 118.026 119.914 0.155 0.000 2.876 147 V HA 0.387 4.507 4.120 -0.000 0.000 0.312 147 V C 0.133 176.355 176.094 0.212 0.000 1.085 147 V CA -1.053 61.392 62.300 0.241 0.000 0.945 147 V CB 2.634 34.590 31.823 0.223 0.000 1.017 147 V HN -0.052 nan 8.190 nan 0.000 0.428 148 K N 0.722 121.305 120.400 0.305 0.000 2.211 148 K HA 0.189 4.509 4.320 -0.000 0.000 0.201 148 K C 0.007 176.709 176.600 0.170 0.000 1.052 148 K CA 0.766 57.179 56.287 0.212 0.000 0.973 148 K CB 0.249 32.901 32.500 0.253 0.000 0.766 148 K HN 0.818 nan 8.250 nan 0.000 0.466 149 D N 0.414 120.963 120.400 0.249 0.000 2.549 149 D HA 0.117 4.756 4.640 -0.000 0.000 0.251 149 D C -2.005 174.381 176.300 0.144 0.000 1.153 149 D CA -2.408 51.666 54.000 0.124 0.000 0.861 149 D CB 1.848 42.689 40.800 0.068 0.000 1.207 149 D HN -0.174 nan 8.370 nan 0.000 0.543 150 P HA -0.198 nan 4.420 nan 0.000 0.220 150 P C 1.141 178.436 177.300 -0.008 0.000 1.144 150 P CA 0.938 64.064 63.100 0.043 0.000 0.800 150 P CB 0.578 32.289 31.700 0.017 0.000 0.772 151 Q N -1.144 118.590 119.800 -0.109 0.000 2.187 151 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 151 Q C 0.041 175.752 176.000 -0.483 0.000 0.957 151 Q CA 0.713 56.308 55.803 -0.346 0.000 0.857 151 Q CB -0.006 28.389 28.738 -0.571 0.000 0.929 151 Q HN 0.274 nan 8.270 nan 0.000 0.453 152 W N 1.303 122.689 121.300 0.143 0.000 2.296 152 W HA 0.355 5.015 4.660 -0.000 0.000 0.316 152 W C -1.086 175.517 176.519 0.138 0.000 1.022 152 W CA -1.105 56.336 57.345 0.160 0.000 1.324 152 W CB 0.934 30.547 29.460 0.255 0.000 1.227 152 W HN -0.001 nan 8.180 nan 0.000 0.409 153 L N 6.226 127.643 121.223 0.325 0.000 2.261 153 L HA 0.549 4.888 4.340 -0.000 0.000 0.289 153 L C -0.728 176.212 176.870 0.116 0.000 1.059 153 L CA -0.554 54.411 54.840 0.208 0.000 0.816 153 L CB -0.107 42.080 42.059 0.213 0.000 1.191 153 L HN 0.333 nan 8.230 nan 0.000 0.431 154 I N 7.621 128.166 120.570 -0.041 0.000 2.411 154 I HA 0.456 4.626 4.170 -0.000 0.000 0.284 154 I C -0.107 175.882 176.117 -0.214 0.000 1.012 154 I CA -0.343 60.804 61.300 -0.255 0.000 1.119 154 I CB 1.124 38.645 38.000 -0.799 0.000 1.261 154 I HN 0.707 nan 8.210 nan 0.000 0.448 155 M N 5.151 124.652 119.600 -0.166 0.000 2.683 155 M HA 0.580 5.060 4.480 -0.000 0.000 0.274 155 M C -1.827 174.320 176.300 -0.255 0.000 1.272 155 M CA -1.009 54.180 55.300 -0.185 0.000 0.833 155 M CB 2.460 34.943 32.600 -0.194 0.000 1.708 155 M HN 0.207 nan 8.290 nan 0.000 0.463 156 L N 1.672 122.730 121.223 -0.275 0.000 2.319 156 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 156 L C 1.100 177.585 176.870 -0.642 0.000 1.099 156 L CA -0.270 54.370 54.840 -0.332 0.000 0.828 156 L CB 1.038 42.992 42.059 -0.174 0.000 1.150 156 L HN 1.081 nan 8.230 nan 0.000 0.442 157 G N 5.561 113.749 108.800 -1.020 0.000 3.392 157 G HA2 0.225 4.185 3.960 -0.000 0.000 0.247 157 G HA3 0.225 4.185 3.960 -0.000 0.000 0.247 157 G C 0.222 174.675 174.900 -0.747 0.000 1.161 157 G CA -0.199 43.877 45.100 -1.706 0.000 1.739 157 G HN 0.330 nan 8.290 nan 0.000 0.619 158 I N 0.942 121.221 120.570 -0.485 0.000 2.390 158 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 158 I C 0.527 176.524 176.117 -0.201 0.000 1.016 158 I CA -1.640 59.504 61.300 -0.259 0.000 1.151 158 I CB 0.715 38.612 38.000 -0.171 0.000 1.293 158 I HN 0.007 nan 8.210 nan 0.000 0.458 159 C N 6.329 125.562 119.300 -0.112 0.000 2.590 159 C HA 0.040 4.500 4.460 -0.000 0.000 0.411 159 C C 2.118 177.157 174.990 0.081 0.000 1.420 159 C CA 0.499 59.538 59.018 0.035 0.000 1.643 159 C CB -0.332 27.503 27.740 0.159 0.000 2.528 159 C HN 0.965 nan 8.230 nan 0.000 0.606 160 T N 2.033 116.676 114.554 0.149 0.000 3.163 160 T HA -0.097 4.252 4.350 -0.000 0.000 0.260 160 T C 1.440 176.227 174.700 0.145 0.000 1.156 160 T CA 1.594 63.762 62.100 0.113 0.000 1.072 160 T CB -0.534 68.402 68.868 0.114 0.000 0.937 160 T HN 0.950 nan 8.240 nan 0.000 0.528 161 H N 1.185 120.296 119.070 0.069 0.000 2.281 161 H HA 0.222 4.777 4.556 -0.000 0.000 0.310 161 H C 1.004 176.335 175.328 0.005 0.000 1.052 161 H CA 0.980 57.044 56.048 0.027 0.000 1.331 161 H CB -0.011 29.775 29.762 0.040 0.000 1.419 161 H HN 0.333 nan 8.280 nan 0.000 0.518 162 L N -0.013 121.117 121.223 -0.156 0.000 3.267 162 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 162 L C 0.968 177.808 176.870 -0.050 0.000 1.260 162 L CA 0.449 55.160 54.840 -0.216 0.000 1.034 162 L CB 1.594 43.422 42.059 -0.386 0.000 1.413 162 L HN 0.800 nan 8.230 nan 0.000 0.594 163 G N -0.581 108.215 108.800 -0.006 0.000 2.175 163 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 163 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 163 G C 0.443 175.340 174.900 -0.006 0.000 0.982 163 G CA 0.022 45.113 45.100 -0.014 0.000 0.641 163 G HN 0.339 nan 8.290 nan 0.000 0.527 164 c N 0.046 118.663 118.600 0.029 0.000 2.705 164 c HA 0.517 5.087 4.570 -0.000 0.000 0.365 164 c C 1.381 175.481 174.090 0.016 0.000 1.353 164 c CA -0.303 56.041 56.329 0.025 0.000 2.339 164 c CB 1.108 43.638 42.510 0.034 0.000 2.576 164 c HN 0.423 nan 8.230 nan 0.000 0.716 165 V N 3.777 123.717 119.914 0.043 0.000 2.364 165 V HA 0.231 4.351 4.120 -0.000 0.000 0.272 165 V C -2.019 174.193 176.094 0.197 0.000 1.036 165 V CA -0.950 61.405 62.300 0.092 0.000 0.880 165 V CB 0.753 32.659 31.823 0.137 0.000 0.991 165 V HN 0.773 nan 8.190 nan 0.000 0.460 166 P HA 0.240 nan 4.420 nan 0.000 0.271 166 P C -0.273 177.317 177.300 0.484 0.000 1.216 166 P CA -0.102 63.205 63.100 0.345 0.000 0.776 166 P CB 0.553 32.460 31.700 0.346 0.000 0.881 167 I N 2.042 122.829 120.570 0.361 0.000 2.416 167 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 167 I C 1.392 177.605 176.117 0.160 0.000 1.051 167 I CA -0.073 61.382 61.300 0.258 0.000 1.375 167 I CB 0.580 38.705 38.000 0.208 0.000 1.407 167 I HN 0.372 nan 8.210 nan 0.000 0.516 168 G N 3.764 112.521 108.800 -0.072 0.000 2.544 168 G HA2 0.140 4.099 3.960 -0.000 0.000 0.242 168 G HA3 0.140 4.099 3.960 -0.000 0.000 0.242 168 G C 0.152 174.760 174.900 -0.486 0.000 1.247 168 G CA -0.237 44.484 45.100 -0.632 0.000 0.840 168 G HN 0.847 nan 8.290 nan 0.000 0.578 169 E N -1.680 118.101 120.200 -0.698 0.000 2.297 169 E HA -0.151 4.199 4.350 -0.000 0.000 0.228 169 E C 0.339 176.820 176.600 -0.198 0.000 1.213 169 E CA 0.405 56.572 56.400 -0.389 0.000 0.712 169 E CB -1.549 27.984 29.700 -0.278 0.000 1.202 169 E HN 0.949 nan 8.360 nan 0.000 0.376 170 A N -0.199 122.543 122.820 -0.130 0.000 2.593 170 A HA 0.928 5.248 4.320 -0.000 0.000 0.290 170 A C 0.385 178.037 177.584 0.113 0.000 1.126 170 A CA 0.115 52.148 52.037 -0.007 0.000 0.695 170 A CB 1.847 20.880 19.000 0.056 0.000 1.290 170 A HN 0.919 nan 8.150 nan 0.000 0.414 171 G N -0.216 108.616 108.800 0.053 0.000 2.655 171 G HA2 0.082 4.042 3.960 -0.000 0.000 0.680 171 G HA3 0.082 4.042 3.960 -0.000 0.000 0.680 171 G C -0.612 174.438 174.900 0.251 0.000 1.302 171 G CA 0.146 45.398 45.100 0.254 0.000 0.872 171 G HN 0.777 nan 8.290 nan 0.000 0.540 172 D N -0.225 120.415 120.400 0.400 0.000 2.325 172 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 172 D C 0.736 176.780 176.300 -0.426 0.000 1.096 172 D CA 0.536 54.459 54.000 -0.128 0.000 0.844 172 D CB -0.023 40.536 40.800 -0.402 0.000 0.925 172 D HN 0.253 nan 8.370 nan 0.000 0.513 173 F N -0.461 119.560 119.950 0.118 0.000 2.810 173 F HA 0.293 4.820 4.527 -0.000 0.000 0.353 173 F C 1.531 177.384 175.800 0.088 0.000 1.227 173 F CA -0.645 57.410 58.000 0.091 0.000 1.210 173 F CB 0.818 39.888 39.000 0.117 0.000 1.039 173 F HN -0.055 nan 8.300 nan 0.000 0.509 174 G N 0.636 109.519 108.800 0.138 0.000 2.233 174 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.270 174 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.270 174 G C 0.844 175.770 174.900 0.045 0.000 1.011 174 G CA 0.535 45.670 45.100 0.058 0.000 0.762 174 G HN 0.773 nan 8.290 nan 0.000 0.511 175 G N -1.663 107.222 108.800 0.140 0.000 2.665 175 G HA2 0.524 4.484 3.960 -0.000 0.000 0.204 175 G HA3 0.524 4.484 3.960 -0.000 0.000 0.204 175 G C -0.091 174.779 174.900 -0.050 0.000 1.883 175 G CA -0.068 45.104 45.100 0.119 0.000 0.734 175 G HN 0.313 nan 8.290 nan 0.000 0.811 176 W N -0.624 120.842 121.300 0.277 0.000 2.799 176 W HA 0.691 5.351 4.660 -0.000 0.000 0.349 176 W C -1.657 175.103 176.519 0.403 0.000 1.100 176 W CA -0.726 56.791 57.345 0.286 0.000 1.174 176 W CB 2.230 31.844 29.460 0.257 0.000 1.427 176 W HN 0.193 nan 8.180 nan 0.000 0.547 177 F N 2.443 122.602 119.950 0.350 0.000 2.562 177 F HA 0.427 4.954 4.527 -0.000 0.000 0.319 177 F C -0.865 175.039 175.800 0.173 0.000 1.154 177 F CA -1.073 57.010 58.000 0.137 0.000 0.931 177 F CB 0.729 39.706 39.000 -0.038 0.000 1.198 177 F HN 0.199 nan 8.300 nan 0.000 0.444 178 C N 10.089 129.066 119.300 -0.538 0.000 2.303 178 C HA 0.454 4.913 4.460 -0.000 0.000 0.341 178 C C -1.052 173.418 174.990 -0.867 0.000 1.244 178 C CA -1.782 56.996 59.018 -0.399 0.000 1.765 178 C CB 0.323 28.030 27.740 -0.056 0.000 2.379 178 C HN 0.765 nan 8.230 nan 0.000 0.530 179 P HA -0.007 nan 4.420 nan 0.000 0.229 179 P C 1.463 178.633 177.300 -0.216 0.000 1.160 179 P CA 1.074 64.012 63.100 -0.269 0.000 0.777 179 P CB -0.069 31.633 31.700 0.003 0.000 0.814 180 c N -0.732 117.723 118.600 -0.243 0.000 2.432 180 c HA -0.072 4.498 4.570 -0.000 0.000 0.277 180 c C 1.856 175.479 174.090 -0.779 0.000 1.249 180 c CA 1.207 57.292 56.329 -0.407 0.000 1.725 180 c CB -2.021 40.336 42.510 -0.256 0.000 2.028 180 c HN 0.403 nan 8.230 nan 0.000 0.477 181 H N -1.803 117.262 119.070 -0.008 0.000 3.007 181 H HA 0.369 4.925 4.556 -0.000 0.000 0.251 181 H C 1.057 176.348 175.328 -0.062 0.000 1.188 181 H CA 0.552 56.602 56.048 0.004 0.000 1.017 181 H CB -0.118 29.684 29.762 0.068 0.000 1.805 181 H HN 0.375 nan 8.280 nan 0.000 0.659 182 G N 1.121 109.842 108.800 -0.130 0.000 2.291 182 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.271 182 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.271 182 G C -0.256 174.592 174.900 -0.086 0.000 1.099 182 G CA 0.255 45.283 45.100 -0.121 0.000 0.919 182 G HN 0.307 nan 8.290 nan 0.000 0.496 183 S N -0.100 115.447 115.700 -0.256 0.000 2.480 183 S HA 0.626 5.095 4.470 -0.000 0.000 0.286 183 S C -0.116 174.358 174.600 -0.210 0.000 1.180 183 S CA -0.493 57.603 58.200 -0.174 0.000 1.075 183 S CB 0.788 63.878 63.200 -0.183 0.000 0.996 183 S HN 0.498 nan 8.310 nan 0.000 0.487 184 H N 1.354 120.336 119.070 -0.146 0.000 2.457 184 H HA 0.514 5.070 4.556 -0.000 0.000 0.335 184 H C -1.169 173.993 175.328 -0.276 0.000 1.115 184 H CA -0.248 55.833 56.048 0.054 0.000 1.219 184 H CB 0.665 30.607 29.762 0.300 0.000 1.471 184 H HN 0.520 nan 8.280 nan 0.000 0.491 185 Y N 0.869 121.371 120.300 0.336 0.000 2.485 185 Y HA 0.224 4.773 4.550 -0.000 0.000 0.345 185 Y C 0.144 176.252 175.900 0.346 0.000 0.998 185 Y CA -1.132 57.119 58.100 0.253 0.000 1.059 185 Y CB 1.285 39.902 38.460 0.261 0.000 1.234 185 Y HN 0.706 nan 8.280 nan 0.000 0.461 186 D N 0.397 121.031 120.400 0.389 0.000 2.478 186 D HA 0.072 4.712 4.640 -0.000 0.000 0.269 186 D C 0.714 177.273 176.300 0.432 0.000 1.232 186 D CA -0.469 53.750 54.000 0.365 0.000 1.059 186 D CB 0.633 41.572 40.800 0.231 0.000 1.104 186 D HN 0.433 nan 8.370 nan 0.000 0.566 187 I N -0.573 120.186 120.570 0.315 0.000 3.164 187 I HA -0.087 4.082 4.170 -0.000 0.000 0.278 187 I C 1.463 177.765 176.117 0.309 0.000 1.320 187 I CA 0.980 62.468 61.300 0.312 0.000 1.422 187 I CB -0.639 37.442 38.000 0.136 0.000 1.066 187 I HN 0.402 nan 8.210 nan 0.000 0.503 188 S N -0.616 115.237 115.700 0.255 0.000 2.603 188 S HA 0.342 4.812 4.470 -0.000 0.000 0.232 188 S C 1.408 176.088 174.600 0.133 0.000 1.016 188 S CA 0.350 58.654 58.200 0.173 0.000 0.976 188 S CB -0.131 63.145 63.200 0.126 0.000 0.921 188 S HN 0.644 nan 8.310 nan 0.000 0.516 189 G N 1.875 110.785 108.800 0.183 0.000 2.143 189 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.249 189 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.249 189 G C -0.061 174.955 174.900 0.193 0.000 0.981 189 G CA 0.018 45.155 45.100 0.062 0.000 0.665 189 G HN 0.561 nan 8.290 nan 0.000 0.528 190 R N -0.523 120.108 120.500 0.217 0.000 2.441 190 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 190 R C 0.440 176.850 176.300 0.184 0.000 1.070 190 R CA -0.818 55.390 56.100 0.180 0.000 1.047 190 R CB 1.091 31.443 30.300 0.086 0.000 1.016 190 R HN 0.255 nan 8.270 nan 0.000 0.477 191 I N 2.238 122.863 120.570 0.092 0.000 2.533 191 I HA -0.012 4.157 4.170 -0.000 0.000 0.284 191 I C 0.646 176.609 176.117 -0.258 0.000 1.109 191 I CA 0.519 61.695 61.300 -0.205 0.000 1.412 191 I CB 0.504 38.398 38.000 -0.177 0.000 1.396 191 I HN 0.553 nan 8.210 nan 0.000 0.543 192 R N 5.563 125.805 120.500 -0.430 0.000 2.310 192 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 192 R C -0.013 175.977 176.300 -0.516 0.000 0.891 192 R CA 0.096 55.812 56.100 -0.639 0.000 1.060 192 R CB 0.100 29.527 30.300 -1.454 0.000 1.188 192 R HN 0.590 nan 8.270 nan 0.000 0.607 193 K N -0.492 119.706 120.400 -0.336 0.000 2.562 193 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 193 K C -1.100 175.492 176.600 -0.014 0.000 0.938 193 K CA 0.146 56.365 56.287 -0.113 0.000 0.840 193 K CB 2.059 34.541 32.500 -0.030 0.000 1.390 193 K HN 0.203 nan 8.250 nan 0.000 0.428 194 G N 2.604 111.399 108.800 -0.007 0.000 2.462 194 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.685 194 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.685 194 G C -2.359 172.468 174.900 -0.123 0.000 1.295 194 G CA -0.432 44.650 45.100 -0.032 0.000 0.941 194 G HN 0.415 nan 8.290 nan 0.000 0.554 195 P HA 0.246 nan 4.420 nan 0.000 0.229 195 P C 1.080 178.232 177.300 -0.248 0.000 1.160 195 P CA 1.399 64.301 63.100 -0.329 0.000 0.777 195 P CB -0.000 31.294 31.700 -0.676 0.000 0.814 196 A N 2.606 125.321 122.820 -0.174 0.000 2.520 196 A HA 0.191 4.511 4.320 -0.000 0.000 0.245 196 A C -0.973 176.610 177.584 -0.002 0.000 1.072 196 A CA -0.783 51.262 52.037 0.014 0.000 0.761 196 A CB -0.218 18.822 19.000 0.067 0.000 1.004 196 A HN 0.131 nan 8.150 nan 0.000 0.499 197 P HA 0.122 nan 4.420 nan 0.000 0.234 197 P C 0.016 177.335 177.300 0.032 0.000 1.175 197 P CA 0.686 63.801 63.100 0.025 0.000 0.801 197 P CB 0.239 31.961 31.700 0.036 0.000 0.891 198 L N -0.559 120.704 121.223 0.066 0.000 2.309 198 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 198 L C 0.314 177.267 176.870 0.139 0.000 1.021 198 L CA -1.322 53.562 54.840 0.073 0.000 0.823 198 L CB 1.104 43.196 42.059 0.055 0.000 1.366 198 L HN -0.261 nan 8.230 nan 0.000 0.423 199 N N 0.809 119.578 118.700 0.115 0.000 2.444 199 N HA 0.316 5.055 4.740 -0.000 0.000 0.255 199 N C -0.498 175.057 175.510 0.075 0.000 1.255 199 N CA -0.367 52.776 53.050 0.155 0.000 0.933 199 N CB 0.620 39.160 38.487 0.088 0.000 1.143 199 N HN 0.388 nan 8.380 nan 0.000 0.453 200 L N 0.802 122.006 121.223 -0.032 0.000 2.540 200 L HA -0.004 4.336 4.340 -0.000 0.000 0.276 200 L C 1.323 178.118 176.870 -0.125 0.000 1.212 200 L CA 0.257 54.969 54.840 -0.212 0.000 0.893 200 L CB 0.013 41.809 42.059 -0.439 0.000 1.138 200 L HN 0.458 nan 8.230 nan 0.000 0.491 201 E N 2.664 122.796 120.200 -0.112 0.000 2.413 201 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 201 E C -0.831 175.727 176.600 -0.070 0.000 1.015 201 E CA -0.564 55.797 56.400 -0.066 0.000 0.916 201 E CB 0.742 30.414 29.700 -0.048 0.000 0.947 201 E HN 0.281 nan 8.360 nan 0.000 0.440 202 I N 7.462 128.017 120.570 -0.025 0.000 2.312 202 I HA 0.220 4.389 4.170 -0.000 0.000 0.290 202 I C -1.889 174.232 176.117 0.006 0.000 1.008 202 I CA -2.196 59.108 61.300 0.006 0.000 1.226 202 I CB 1.174 39.217 38.000 0.071 0.000 1.371 202 I HN 0.443 nan 8.210 nan 0.000 0.468 203 P HA 0.348 nan 4.420 nan 0.000 0.279 203 P C -0.916 176.363 177.300 -0.034 0.000 1.252 203 P CA -0.642 62.390 63.100 -0.115 0.000 0.811 203 P CB 1.077 32.568 31.700 -0.348 0.000 1.035 204 A N 2.692 125.437 122.820 -0.125 0.000 2.488 204 A HA 0.438 4.758 4.320 -0.000 0.000 0.249 204 A C -0.442 177.069 177.584 -0.122 0.000 1.083 204 A CA 0.202 52.163 52.037 -0.126 0.000 0.768 204 A CB -0.907 18.027 19.000 -0.110 0.000 1.017 204 A HN 0.626 nan 8.150 nan 0.000 0.496 205 Y N -0.924 119.230 120.300 -0.242 0.000 2.552 205 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 205 Y C -0.892 174.862 175.900 -0.242 0.000 1.094 205 Y CA -1.233 56.686 58.100 -0.302 0.000 1.028 205 Y CB 1.139 39.366 38.460 -0.387 0.000 1.321 205 Y HN 0.615 nan 8.280 nan 0.000 0.456 206 E N 2.758 122.864 120.200 -0.157 0.000 2.275 206 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 206 E C -1.632 174.896 176.600 -0.120 0.000 0.882 206 E CA -0.823 55.499 56.400 -0.130 0.000 0.758 206 E CB 2.251 31.905 29.700 -0.077 0.000 1.195 206 E HN 0.509 nan 8.360 nan 0.000 0.419 207 F N 1.383 121.340 119.950 0.011 0.000 2.444 207 F HA 0.150 4.677 4.527 -0.000 0.000 0.331 207 F C 1.221 177.009 175.800 -0.019 0.000 1.167 207 F CA 0.484 58.484 58.000 -0.001 0.000 1.262 207 F CB 0.593 39.603 39.000 0.017 0.000 1.196 207 F HN 0.447 nan 8.300 nan 0.000 0.583 208 D N 0.604 121.109 120.400 0.175 0.000 2.969 208 D HA 0.190 4.830 4.640 -0.000 0.000 0.317 208 D C -0.255 176.088 176.300 0.071 0.000 1.650 208 D CA 0.517 54.569 54.000 0.085 0.000 0.789 208 D CB -0.023 40.794 40.800 0.029 0.000 1.277 208 D HN 0.794 nan 8.370 nan 0.000 0.463 209 G N 1.661 110.524 108.800 0.104 0.000 3.379 209 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.653 209 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.653 209 G C 0.457 175.382 174.900 0.042 0.000 0.872 209 G CA 0.197 45.336 45.100 0.066 0.000 0.754 209 G HN 0.246 nan 8.290 nan 0.000 0.467 210 D N -1.149 119.272 120.400 0.035 0.000 2.304 210 D HA -0.226 4.414 4.640 -0.000 0.000 0.162 210 D C 1.118 177.377 176.300 -0.069 0.000 1.458 210 D CA 2.733 56.728 54.000 -0.009 0.000 1.334 210 D CB -0.533 40.266 40.800 -0.003 0.000 1.250 210 D HN 1.204 nan 8.370 nan 0.000 0.458 211 K N -0.653 119.715 120.400 -0.053 0.000 2.499 211 K HA 0.798 5.118 4.320 -0.000 0.000 0.277 211 K C -1.260 175.252 176.600 -0.148 0.000 1.025 211 K CA -0.877 55.334 56.287 -0.126 0.000 0.900 211 K CB 2.346 34.785 32.500 -0.101 0.000 1.494 211 K HN 0.123 nan 8.250 nan 0.000 0.442 212 V N 0.921 120.679 119.914 -0.260 0.000 2.888 212 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 212 V C -1.134 174.811 176.094 -0.248 0.000 1.114 212 V CA -1.044 61.047 62.300 -0.348 0.000 0.940 212 V CB 1.711 33.109 31.823 -0.709 0.000 1.021 212 V HN 0.743 nan 8.190 nan 0.000 0.426 213 I N 4.864 125.319 120.570 -0.191 0.000 2.313 213 I HA 0.568 4.737 4.170 -0.000 0.000 0.286 213 I C -0.371 175.628 176.117 -0.197 0.000 1.091 213 I CA -0.596 60.614 61.300 -0.151 0.000 1.216 213 I CB 1.121 39.069 38.000 -0.087 0.000 1.434 213 I HN 0.283 nan 8.210 nan 0.000 0.487 214 V N 6.728 126.462 119.914 -0.300 0.000 2.521 214 V HA 0.726 4.845 4.120 -0.000 0.000 0.286 214 V C 1.025 176.672 176.094 -0.745 0.000 1.034 214 V CA 0.752 62.729 62.300 -0.539 0.000 1.045 214 V CB -0.272 31.137 31.823 -0.690 0.000 0.974 214 V HN 1.140 nan 8.190 nan 0.000 0.480 215 G N 0.000 108.392 108.800 -0.681 0.000 5.446 215 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 215 G CA 0.000 44.929 45.100 -0.285 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925