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 3bew_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELHTLRYIRT AMTDPGPGLP WFVDVGYVDG ELFMHYNSTA RRAVPRTEWI DATA SEQUENCE AANTDQQYWD RETQIVQGSE QINRENLDIL RRRYNQTGGS HTVQWMSGcD DATA SEQUENCE ILEDGTIRGY HQAAYDGRDF VAFDKGTMTL TAAVPEAVPT KRKWEEGGYA DATA SEQUENCE EGLKQYLEET cVEWLRRYVE YGKAELGRRE RPEVRVWGKE ADGILTLScR DATA SEQUENCE AHGFYPRPIV VSWLKDGAVR GQDAQSGGIV PNGDGTYHTW VTIDAQPGDG DATA SEQUENCE DKYQcRVEHA SLPQPGLYSW R 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.328 176.600 -0.453 0.000 1.382 1 E CA 0.000 56.248 56.400 -0.253 0.000 0.976 1 E CB 0.000 29.550 29.700 -0.251 0.000 0.812 2 L N 4.856 125.882 121.223 -0.328 0.000 2.559 2 L HA 0.101 4.266 4.340 -0.291 0.000 0.274 2 L C -0.511 176.117 176.870 -0.404 0.000 1.205 2 L CA 1.048 55.736 54.840 -0.253 0.000 0.907 2 L CB -0.528 41.462 42.059 -0.115 0.000 1.153 2 L HN 0.451 nan 8.230 nan 0.000 0.490 3 H N 2.671 121.763 119.070 0.036 0.000 2.717 3 H HA 0.574 4.955 4.556 -0.292 0.000 0.366 3 H C -0.266 175.111 175.328 0.081 0.000 1.132 3 H CA -0.596 55.480 56.048 0.047 0.000 1.180 3 H CB 2.043 31.822 29.762 0.029 0.000 1.678 3 H HN 0.581 nan 8.280 nan 0.000 0.537 4 T N 0.296 114.993 114.554 0.239 0.000 2.886 4 T HA 0.472 4.647 4.350 -0.291 0.000 0.292 4 T C -0.871 173.953 174.700 0.207 0.000 1.012 4 T CA -0.904 61.317 62.100 0.201 0.000 0.982 4 T CB 1.663 70.620 68.868 0.147 0.000 1.018 4 T HN 0.218 nan 8.240 nan 0.000 0.451 5 L N 2.787 124.147 121.223 0.230 0.000 2.313 5 L HA 0.738 4.904 4.340 -0.291 0.000 0.283 5 L C -0.692 176.321 176.870 0.238 0.000 1.013 5 L CA -0.553 54.431 54.840 0.241 0.000 0.816 5 L CB 1.077 43.326 42.059 0.317 0.000 1.236 5 L HN 0.673 nan 8.230 nan 0.000 0.419 6 R N 4.611 125.217 120.500 0.176 0.000 2.621 6 R HA 0.419 4.585 4.340 -0.291 0.000 0.292 6 R C -1.721 174.613 176.300 0.058 0.000 0.969 6 R CA -0.574 55.636 56.100 0.183 0.000 0.887 6 R CB 1.835 32.229 30.300 0.157 0.000 1.180 6 R HN 0.528 nan 8.270 nan 0.000 0.450 7 Y N 2.273 122.771 120.300 0.329 0.000 2.328 7 Y HA 0.495 4.857 4.550 -0.313 0.000 0.336 7 Y C 0.361 176.399 175.900 0.230 0.000 0.960 7 Y CA -0.488 57.769 58.100 0.262 0.000 1.134 7 Y CB 1.715 40.302 38.460 0.212 0.000 1.166 7 Y HN 0.376 nan 8.280 nan 0.000 0.464 8 I N 5.239 126.007 120.570 0.329 0.000 2.448 8 I HA 0.418 4.414 4.170 -0.291 0.000 0.281 8 I C -0.937 175.270 176.117 0.148 0.000 1.027 8 I CA -0.813 60.635 61.300 0.247 0.000 1.111 8 I CB 0.971 39.132 38.000 0.268 0.000 1.236 8 I HN 0.451 nan 8.210 nan 0.000 0.452 9 R N 3.676 124.268 120.500 0.153 0.000 2.494 9 R HA 0.652 4.817 4.340 -0.291 0.000 0.305 9 R C -0.982 175.358 176.300 0.067 0.000 0.959 9 R CA -0.649 55.481 56.100 0.050 0.000 0.864 9 R CB 1.863 32.305 30.300 0.236 0.000 1.159 9 R HN 0.353 nan 8.270 nan 0.000 0.446 10 T N 1.073 115.567 114.554 -0.099 0.000 2.881 10 T HA 0.708 4.883 4.350 -0.291 0.000 0.291 10 T C -0.864 173.890 174.700 0.091 0.000 0.990 10 T CA -0.778 61.333 62.100 0.018 0.000 0.976 10 T CB 1.786 70.648 68.868 -0.011 0.000 0.970 10 T HN 0.589 nan 8.240 nan 0.000 0.438 11 A N 5.178 128.200 122.820 0.336 0.000 2.303 11 A HA 0.887 5.032 4.320 -0.291 0.000 0.320 11 A C -0.106 177.726 177.584 0.413 0.000 1.192 11 A CA -0.905 51.460 52.037 0.547 0.000 0.821 11 A CB 0.483 19.871 19.000 0.648 0.000 1.188 11 A HN 0.903 nan 8.150 nan 0.000 0.492 12 M N 1.556 121.443 119.600 0.478 0.000 2.446 12 M HA 0.451 4.757 4.480 -0.291 0.000 0.294 12 M C 0.373 176.857 176.300 0.306 0.000 1.158 12 M CA -0.317 55.166 55.300 0.305 0.000 0.899 12 M CB 1.676 34.389 32.600 0.189 0.000 1.687 12 M HN 0.570 nan 8.290 nan 0.000 0.455 13 T N -3.443 111.214 114.554 0.172 0.000 3.043 13 T HA 0.028 4.203 4.350 -0.291 0.000 0.263 13 T C 0.192 174.935 174.700 0.072 0.000 1.094 13 T CA 1.296 63.452 62.100 0.093 0.000 1.127 13 T CB -0.200 68.718 68.868 0.084 0.000 0.905 13 T HN 0.781 nan 8.240 nan 0.000 0.490 14 D N 1.451 121.895 120.400 0.073 0.000 2.468 14 D HA 0.384 4.849 4.640 -0.291 0.000 0.272 14 D C -1.929 174.406 176.300 0.057 0.000 1.221 14 D CA -1.966 52.061 54.000 0.045 0.000 0.860 14 D CB 1.283 42.082 40.800 -0.002 0.000 1.190 14 D HN 0.007 nan 8.370 nan 0.000 0.509 15 P HA 0.113 nan 4.420 nan 0.000 0.215 15 P C 0.874 178.203 177.300 0.049 0.000 1.157 15 P CA 1.025 64.178 63.100 0.090 0.000 0.863 15 P CB 0.525 32.305 31.700 0.133 0.000 0.787 16 G N -1.457 107.365 108.800 0.038 0.000 2.474 16 G HA2 0.224 4.009 3.960 -0.291 0.000 0.205 16 G HA3 0.224 4.009 3.960 -0.291 0.000 0.205 16 G C -2.278 172.645 174.900 0.038 0.000 1.934 16 G CA -0.246 44.880 45.100 0.044 0.000 0.713 16 G HN 0.070 nan 8.290 nan 0.000 0.773 17 P HA 0.217 nan 4.420 nan 0.000 0.258 17 P C 0.795 178.106 177.300 0.017 0.000 1.187 17 P CA 1.591 64.701 63.100 0.018 0.000 0.767 17 P CB 0.425 32.130 31.700 0.008 0.000 0.770 18 G N 2.393 111.206 108.800 0.022 0.000 2.189 18 G HA2 -0.273 3.512 3.960 -0.291 0.000 0.267 18 G HA3 -0.273 3.512 3.960 -0.291 0.000 0.267 18 G C -0.031 174.881 174.900 0.021 0.000 0.975 18 G CA -0.088 45.023 45.100 0.017 0.000 0.644 18 G HN 0.463 nan 8.290 nan 0.000 0.537 19 L N 1.584 122.827 121.223 0.033 0.000 2.344 19 L HA 0.560 4.725 4.340 -0.291 0.000 0.272 19 L C -1.590 175.315 176.870 0.059 0.000 1.035 19 L CA -2.397 52.462 54.840 0.032 0.000 0.807 19 L CB 1.558 43.634 42.059 0.028 0.000 1.237 19 L HN -0.072 nan 8.230 nan 0.000 0.442 20 P HA -0.009 nan 4.420 nan 0.000 0.279 20 P C 0.053 177.385 177.300 0.054 0.000 1.239 20 P CA -0.408 62.702 63.100 0.016 0.000 0.789 20 P CB 0.605 32.254 31.700 -0.085 0.000 0.933 21 W N 3.075 124.431 121.300 0.094 0.000 2.770 21 W HA 0.148 4.667 4.660 -0.235 0.000 0.256 21 W C -0.976 175.675 176.519 0.220 0.000 1.291 21 W CA -0.084 57.334 57.345 0.123 0.000 1.396 21 W CB -0.514 29.013 29.460 0.111 0.000 1.114 21 W HN 0.125 nan 8.180 nan 0.000 0.637 22 F N 2.297 121.711 119.950 -0.895 0.000 2.539 22 F HA 0.543 5.117 4.527 0.079 0.000 0.318 22 F C -1.049 174.536 175.800 -0.358 0.000 1.135 22 F CA -1.900 55.667 58.000 -0.721 0.000 0.915 22 F CB 1.465 39.703 39.000 -1.270 0.000 1.176 22 F HN -0.201 nan 8.300 nan 0.000 0.440 23 V N 4.848 124.259 119.914 -0.839 0.000 2.876 23 V HA 0.701 4.647 4.120 -0.291 0.000 0.312 23 V C -2.086 173.541 176.094 -0.778 0.000 1.085 23 V CA -0.282 61.643 62.300 -0.625 0.000 0.945 23 V CB 1.964 33.635 31.823 -0.254 0.000 1.017 23 V HN 0.795 nan 8.190 nan 0.000 0.428 24 D N 3.879 123.995 120.400 -0.473 0.000 2.620 24 D HA 0.580 5.046 4.640 -0.291 0.000 0.252 24 D C -0.910 175.322 176.300 -0.113 0.000 1.207 24 D CA -0.112 53.736 54.000 -0.255 0.000 0.884 24 D CB 1.947 42.645 40.800 -0.170 0.000 1.262 24 D HN 0.893 nan 8.370 nan 0.000 0.552 25 V N 1.411 121.309 119.914 -0.027 0.000 2.540 25 V HA 0.984 4.929 4.120 -0.291 0.000 0.302 25 V C 0.584 176.589 176.094 -0.148 0.000 1.035 25 V CA -0.914 61.326 62.300 -0.100 0.000 0.873 25 V CB 1.477 33.236 31.823 -0.107 0.000 0.992 25 V HN 0.517 nan 8.190 nan 0.000 0.428 26 G N 3.078 111.660 108.800 -0.364 0.000 2.371 26 G HA2 0.668 4.454 3.960 -0.291 0.000 0.326 26 G HA3 0.668 4.454 3.960 -0.291 0.000 0.326 26 G C -1.590 173.068 174.900 -0.403 0.000 1.127 26 G CA -0.545 44.282 45.100 -0.456 0.000 0.885 26 G HN 0.660 nan 8.290 nan 0.000 0.477 27 Y N 0.316 120.696 120.300 0.134 0.000 2.462 27 Y HA 0.533 4.894 4.550 -0.315 0.000 0.346 27 Y C -0.133 175.926 175.900 0.265 0.000 0.976 27 Y CA -0.909 57.364 58.100 0.287 0.000 1.044 27 Y CB 2.850 41.404 38.460 0.157 0.000 1.230 27 Y HN 0.348 nan 8.280 nan 0.000 0.455 28 V N 2.670 122.819 119.914 0.391 0.000 2.444 28 V HA 0.240 4.186 4.120 -0.291 0.000 0.294 28 V C -0.841 175.418 176.094 0.275 0.000 1.022 28 V CA -1.129 61.290 62.300 0.198 0.000 0.850 28 V CB 1.361 33.186 31.823 0.003 0.000 0.992 28 V HN 0.888 nan 8.190 nan 0.000 0.426 29 D N 4.523 125.062 120.400 0.232 0.000 2.686 29 D HA -0.190 4.275 4.640 -0.291 0.000 0.235 29 D C 1.376 177.823 176.300 0.245 0.000 1.160 29 D CA 1.881 56.019 54.000 0.229 0.000 0.645 29 D CB -1.069 39.879 40.800 0.248 0.000 1.039 29 D HN 1.360 nan 8.370 nan 0.000 0.423 30 G N -1.149 107.796 108.800 0.242 0.000 2.212 30 G HA2 -0.361 3.424 3.960 -0.291 0.000 0.266 30 G HA3 -0.361 3.424 3.960 -0.291 0.000 0.266 30 G C 0.104 175.262 174.900 0.429 0.000 0.978 30 G CA 0.480 45.720 45.100 0.233 0.000 0.632 30 G HN 0.431 nan 8.290 nan 0.000 0.537 31 E N 0.286 120.780 120.200 0.490 0.000 2.146 31 E HA 0.417 4.593 4.350 -0.291 0.000 0.282 31 E C 0.178 177.056 176.600 0.464 0.000 0.989 31 E CA -0.947 55.749 56.400 0.494 0.000 0.799 31 E CB 1.535 31.527 29.700 0.488 0.000 1.088 31 E HN 0.268 nan 8.360 nan 0.000 0.397 32 L N 5.509 126.919 121.223 0.312 0.000 2.534 32 L HA -0.009 4.156 4.340 -0.291 0.000 0.271 32 L C 0.133 176.986 176.870 -0.028 0.000 1.178 32 L CA 0.780 55.566 54.840 -0.090 0.000 0.907 32 L CB -0.452 41.517 42.059 -0.149 0.000 1.164 32 L HN 0.559 nan 8.230 nan 0.000 0.482 33 F N 4.245 124.043 119.950 -0.254 0.000 2.784 33 F HA 0.452 4.810 4.527 -0.282 0.000 0.316 33 F C -0.241 175.461 175.800 -0.163 0.000 1.026 33 F CA -0.478 57.360 58.000 -0.271 0.000 1.188 33 F CB -0.177 38.640 39.000 -0.305 0.000 0.999 33 F HN 0.392 nan 8.300 nan 0.000 0.605 34 M N 0.823 119.812 119.600 -1.019 0.000 2.619 34 M HA 0.539 4.844 4.480 -0.291 0.000 0.297 34 M C -1.523 174.615 176.300 -0.271 0.000 1.229 34 M CA -0.627 54.334 55.300 -0.564 0.000 0.860 34 M CB 1.790 34.103 32.600 -0.478 0.000 1.741 34 M HN 0.197 nan 8.290 nan 0.000 0.462 35 H N 0.809 119.745 119.070 -0.224 0.000 2.954 35 H HA 0.509 4.892 4.556 -0.287 0.000 0.361 35 H C -2.584 172.725 175.328 -0.032 0.000 1.122 35 H CA -0.451 55.503 56.048 -0.158 0.000 1.217 35 H CB 1.764 31.402 29.762 -0.208 0.000 1.776 35 H HN 0.934 nan 8.280 nan 0.000 0.533 36 Y N 4.875 124.681 120.300 -0.824 0.000 2.524 36 Y HA 0.329 4.684 4.550 -0.325 0.000 0.347 36 Y C -1.447 173.968 175.900 -0.808 0.000 1.005 36 Y CA -0.556 57.161 58.100 -0.637 0.000 1.025 36 Y CB 1.556 39.861 38.460 -0.259 0.000 1.275 36 Y HN 0.915 nan 8.280 nan 0.000 0.460 37 N N -0.329 117.772 118.700 -0.998 0.000 2.853 37 N HA 0.240 4.805 4.740 -0.291 0.000 0.258 37 N C -0.806 174.291 175.510 -0.687 0.000 1.444 37 N CA -0.256 52.437 53.050 -0.596 0.000 0.837 37 N CB 1.195 39.484 38.487 -0.331 0.000 1.489 37 N HN 0.399 nan 8.380 nan 0.000 0.529 38 S N -2.170 113.337 115.700 -0.323 0.000 2.603 38 S HA 0.058 4.354 4.470 -0.291 0.000 0.220 38 S C 0.686 175.210 174.600 -0.127 0.000 0.967 38 S CA 0.697 58.777 58.200 -0.200 0.000 0.920 38 S CB -0.638 62.346 63.200 -0.361 0.000 0.773 38 S HN 0.624 nan 8.310 nan 0.000 0.529 39 T N 2.294 116.752 114.554 -0.159 0.000 2.925 39 T HA 0.317 4.493 4.350 -0.291 0.000 0.245 39 T C 2.274 176.896 174.700 -0.129 0.000 1.025 39 T CA 0.824 62.870 62.100 -0.089 0.000 1.149 39 T CB -0.657 68.177 68.868 -0.057 0.000 0.866 39 T HN 0.522 nan 8.240 nan 0.000 0.437 40 A N 1.478 124.177 122.820 -0.202 0.000 1.902 40 A HA -0.059 4.087 4.320 -0.291 0.000 0.217 40 A C 1.202 178.646 177.584 -0.233 0.000 1.181 40 A CA 1.224 53.141 52.037 -0.201 0.000 0.623 40 A CB -0.477 18.397 19.000 -0.210 0.000 0.818 40 A HN 0.564 nan 8.150 nan 0.000 0.443 41 R N -1.908 118.339 120.500 -0.422 0.000 3.525 41 R HA -0.143 4.022 4.340 -0.291 0.000 0.276 41 R C -0.683 175.567 176.300 -0.084 0.000 1.116 41 R CA 0.861 56.790 56.100 -0.285 0.000 0.745 41 R CB -1.515 28.765 30.300 -0.033 0.000 1.185 41 R HN 0.419 nan 8.270 nan 0.000 0.454 42 R N 0.074 120.437 120.500 -0.228 0.000 2.533 42 R HA 0.457 4.622 4.340 -0.291 0.000 0.288 42 R C -0.666 175.681 176.300 0.078 0.000 1.039 42 R CA -0.257 55.846 56.100 0.005 0.000 0.909 42 R CB 1.992 32.259 30.300 -0.055 0.000 1.195 42 R HN 0.234 nan 8.270 nan 0.000 0.438 43 A N 3.061 126.056 122.820 0.291 0.000 2.409 43 A HA 0.449 4.594 4.320 -0.291 0.000 0.267 43 A C -0.311 177.317 177.584 0.074 0.000 1.127 43 A CA -0.154 52.056 52.037 0.289 0.000 0.795 43 A CB 0.650 19.878 19.000 0.380 0.000 1.061 43 A HN 0.365 nan 8.150 nan 0.000 0.502 44 V N 5.604 125.418 119.914 -0.168 0.000 2.709 44 V HA 0.500 4.445 4.120 -0.291 0.000 0.308 44 V C -2.267 173.342 176.094 -0.808 0.000 1.062 44 V CA -1.737 60.235 62.300 -0.547 0.000 0.901 44 V CB 2.643 34.307 31.823 -0.265 0.000 1.003 44 V HN 0.868 nan 8.190 nan 0.000 0.425 45 P HA 0.311 nan 4.420 nan 0.000 0.272 45 P C -0.531 176.526 177.300 -0.405 0.000 1.223 45 P CA -0.249 62.417 63.100 -0.723 0.000 0.784 45 P CB 0.880 32.212 31.700 -0.613 0.000 0.923 46 R N -0.324 119.991 120.500 -0.308 0.000 2.541 46 R HA 0.181 4.347 4.340 -0.291 0.000 0.332 46 R C 0.570 176.715 176.300 -0.259 0.000 0.951 46 R CA 0.311 56.251 56.100 -0.266 0.000 1.136 46 R CB 0.035 30.186 30.300 -0.248 0.000 1.449 46 R HN 0.622 nan 8.270 nan 0.000 0.531 47 T N -3.271 111.065 114.554 -0.362 0.000 2.930 47 T HA 0.393 4.569 4.350 -0.291 0.000 0.290 47 T C 0.932 175.405 174.700 -0.377 0.000 1.052 47 T CA -0.695 61.140 62.100 -0.443 0.000 1.017 47 T CB 2.522 70.852 68.868 -0.898 0.000 1.137 47 T HN -0.096 nan 8.240 nan 0.000 0.511 48 E N 0.388 120.455 120.200 -0.223 0.000 2.150 48 E HA -0.075 4.100 4.350 -0.291 0.000 0.193 48 E C 1.770 178.353 176.600 -0.028 0.000 0.985 48 E CA 1.357 57.700 56.400 -0.094 0.000 0.814 48 E CB -0.042 29.651 29.700 -0.011 0.000 0.752 48 E HN 0.866 nan 8.360 nan 0.000 0.466 49 W N 0.498 121.831 121.300 0.054 0.000 2.388 49 W HA -0.081 4.405 4.660 -0.290 0.000 0.294 49 W C 1.774 178.352 176.519 0.098 0.000 1.212 49 W CA 0.136 57.525 57.345 0.073 0.000 1.271 49 W CB -0.714 28.805 29.460 0.099 0.000 1.126 49 W HN -0.007 nan 8.180 nan 0.000 0.535 50 I N 2.374 122.827 120.570 -0.196 0.000 2.439 50 I HA -0.060 3.935 4.170 -0.291 0.000 0.251 50 I C 2.721 178.890 176.117 0.086 0.000 1.139 50 I CA 1.788 63.100 61.300 0.020 0.000 1.438 50 I CB -0.664 37.283 38.000 -0.087 0.000 1.085 50 I HN -0.020 nan 8.210 nan 0.000 0.427 51 A N 0.165 122.982 122.820 -0.005 0.000 1.930 51 A HA -0.025 4.121 4.320 -0.291 0.000 0.217 51 A C 2.421 180.026 177.584 0.035 0.000 1.175 51 A CA 1.553 53.600 52.037 0.017 0.000 0.627 51 A CB -0.987 17.967 19.000 -0.076 0.000 0.815 51 A HN 0.462 nan 8.150 nan 0.000 0.443 52 A N -0.462 122.368 122.820 0.017 0.000 2.021 52 A HA -0.003 4.143 4.320 -0.291 0.000 0.216 52 A C 1.442 178.992 177.584 -0.057 0.000 1.163 52 A CA 0.953 52.991 52.037 0.002 0.000 0.676 52 A CB -0.215 18.802 19.000 0.028 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.453 53 N N 0.794 119.404 118.700 -0.150 0.000 2.321 53 N HA 0.072 4.638 4.740 -0.291 0.000 0.242 53 N C -0.626 174.668 175.510 -0.361 0.000 1.141 53 N CA 0.762 53.549 53.050 -0.437 0.000 0.864 53 N CB 0.648 38.462 38.487 -1.122 0.000 1.100 53 N HN 0.580 nan 8.380 nan 0.000 0.510 54 T N -1.925 112.562 114.554 -0.112 0.000 2.916 54 T HA 0.413 4.588 4.350 -0.291 0.000 0.305 54 T C -0.671 174.091 174.700 0.104 0.000 1.119 54 T CA -0.959 61.104 62.100 -0.061 0.000 1.008 54 T CB 2.433 71.159 68.868 -0.236 0.000 1.129 54 T HN -0.045 nan 8.240 nan 0.000 0.480 55 D N 0.568 121.042 120.400 0.123 0.000 2.564 55 D HA 0.285 4.750 4.640 -0.291 0.000 0.273 55 D C 1.129 177.593 176.300 0.273 0.000 1.192 55 D CA -0.815 53.285 54.000 0.168 0.000 1.080 55 D CB 0.453 41.324 40.800 0.119 0.000 1.160 55 D HN 0.423 nan 8.370 nan 0.000 0.607 56 Q N -1.217 118.719 119.800 0.227 0.000 2.311 56 Q HA -0.125 4.040 4.340 -0.291 0.000 0.203 56 Q C 1.713 177.836 176.000 0.206 0.000 0.954 56 Q CA 0.808 56.764 55.803 0.256 0.000 0.885 56 Q CB 0.027 28.865 28.738 0.166 0.000 0.963 56 Q HN 0.584 nan 8.270 nan 0.000 0.471 57 Q N 0.124 120.013 119.800 0.149 0.000 2.084 57 Q HA -0.221 3.944 4.340 -0.291 0.000 0.202 57 Q C 1.705 177.745 176.000 0.066 0.000 0.978 57 Q CA 1.602 57.464 55.803 0.098 0.000 0.844 57 Q CB -0.649 28.141 28.738 0.087 0.000 0.898 57 Q HN 0.452 nan 8.270 nan 0.000 0.426 58 Y N -0.724 119.517 120.300 -0.098 0.000 2.145 58 Y HA -0.188 4.186 4.550 -0.293 0.000 0.286 58 Y C 1.335 176.995 175.900 -0.401 0.000 1.145 58 Y CA 1.947 59.860 58.100 -0.311 0.000 1.148 58 Y CB -0.322 37.869 38.460 -0.448 0.000 0.981 58 Y HN 0.240 nan 8.280 nan 0.000 0.507 59 W N 0.639 122.099 121.300 0.268 0.000 2.519 59 W HA -0.076 4.403 4.660 -0.301 0.000 0.266 59 W C 1.850 178.388 176.519 0.031 0.000 1.253 59 W CA 0.599 58.028 57.345 0.141 0.000 1.274 59 W CB -0.102 29.445 29.460 0.146 0.000 1.114 59 W HN 0.081 nan 8.180 nan 0.000 0.596 60 D N 0.038 120.546 120.400 0.180 0.000 2.149 60 D HA -0.130 4.336 4.640 -0.291 0.000 0.201 60 D C 2.069 178.368 176.300 -0.002 0.000 0.972 60 D CA 1.139 55.193 54.000 0.089 0.000 0.835 60 D CB -0.263 40.577 40.800 0.067 0.000 0.966 60 D HN 0.048 nan 8.370 nan 0.000 0.476 61 R N 1.276 121.726 120.500 -0.084 0.000 2.062 61 R HA -0.091 4.075 4.340 -0.291 0.000 0.231 61 R C 1.835 178.000 176.300 -0.226 0.000 1.136 61 R CA 1.354 57.349 56.100 -0.175 0.000 0.948 61 R CB -0.332 29.819 30.300 -0.249 0.000 0.845 61 R HN -0.064 nan 8.270 nan 0.000 0.430 62 E N -0.114 119.900 120.200 -0.311 0.000 2.160 62 E HA -0.152 4.024 4.350 -0.291 0.000 0.195 62 E C 1.960 178.491 176.600 -0.115 0.000 0.991 62 E CA 1.804 58.042 56.400 -0.271 0.000 0.810 62 E CB -0.479 29.047 29.700 -0.289 0.000 0.742 62 E HN 0.428 nan 8.360 nan 0.000 0.466 63 T N 1.887 116.444 114.554 0.004 0.000 2.708 63 T HA -0.138 4.037 4.350 -0.291 0.000 0.266 63 T C 1.792 176.462 174.700 -0.049 0.000 1.037 63 T CA 1.131 63.262 62.100 0.051 0.000 1.146 63 T CB -0.016 68.930 68.868 0.130 0.000 0.865 63 T HN 0.123 nan 8.240 nan 0.000 0.435 64 Q N 0.495 120.254 119.800 -0.068 0.000 2.079 64 Q HA 0.070 4.235 4.340 -0.291 0.000 0.200 64 Q C 2.469 178.377 176.000 -0.153 0.000 0.974 64 Q CA 1.046 56.796 55.803 -0.089 0.000 0.840 64 Q CB -0.594 28.098 28.738 -0.078 0.000 0.898 64 Q HN 0.521 nan 8.270 nan 0.000 0.430 65 I N 0.387 120.843 120.570 -0.191 0.000 2.163 65 I HA -0.247 3.749 4.170 -0.291 0.000 0.243 65 I C 2.226 178.171 176.117 -0.286 0.000 1.085 65 I CA 1.029 62.186 61.300 -0.238 0.000 1.347 65 I CB -0.197 37.641 38.000 -0.271 0.000 1.044 65 I HN -0.016 nan 8.210 nan 0.000 0.408 66 V N 0.023 119.730 119.914 -0.344 0.000 2.548 66 V HA -0.229 3.717 4.120 -0.291 0.000 0.249 66 V C 2.294 178.018 176.094 -0.616 0.000 1.055 66 V CA 1.394 63.391 62.300 -0.505 0.000 1.065 66 V CB -0.700 30.717 31.823 -0.676 0.000 0.681 66 V HN 0.455 nan 8.190 nan 0.000 0.462 67 Q N 0.429 119.963 119.800 -0.444 0.000 2.084 67 Q HA -0.142 4.023 4.340 -0.291 0.000 0.202 67 Q C 2.407 178.290 176.000 -0.195 0.000 0.978 67 Q CA 1.749 57.417 55.803 -0.225 0.000 0.844 67 Q CB -0.478 28.233 28.738 -0.046 0.000 0.898 67 Q HN 0.717 nan 8.270 nan 0.000 0.426 68 G N -0.089 108.593 108.800 -0.197 0.000 2.408 68 G HA2 -0.250 3.536 3.960 -0.291 0.000 0.217 68 G HA3 -0.250 3.536 3.960 -0.291 0.000 0.217 68 G C 1.431 176.199 174.900 -0.220 0.000 1.150 68 G CA 0.845 45.840 45.100 -0.176 0.000 0.776 68 G HN 0.309 nan 8.290 nan 0.000 0.542 69 S N 0.034 115.568 115.700 -0.277 0.000 2.368 69 S HA -0.150 4.146 4.470 -0.291 0.000 0.225 69 S C 2.197 176.525 174.600 -0.454 0.000 1.030 69 S CA 1.891 59.914 58.200 -0.295 0.000 0.999 69 S CB -0.310 62.747 63.200 -0.239 0.000 0.844 69 S HN 0.621 nan 8.310 nan 0.000 0.459 70 E N 0.064 119.892 120.200 -0.621 0.000 2.051 70 E HA -0.262 3.913 4.350 -0.291 0.000 0.192 70 E C 2.198 178.591 176.600 -0.346 0.000 0.991 70 E CA 1.569 57.407 56.400 -0.935 0.000 0.799 70 E CB -0.357 29.010 29.700 -0.555 0.000 0.748 70 E HN 0.526 nan 8.360 nan 0.000 0.449 71 Q N 0.654 120.354 119.800 -0.166 0.000 2.084 71 Q HA -0.148 4.017 4.340 -0.291 0.000 0.202 71 Q C 2.059 178.028 176.000 -0.052 0.000 0.978 71 Q CA 1.629 57.402 55.803 -0.049 0.000 0.844 71 Q CB -0.248 28.462 28.738 -0.046 0.000 0.898 71 Q HN 0.400 nan 8.270 nan 0.000 0.426 72 I N 0.878 121.388 120.570 -0.100 0.000 2.264 72 I HA -0.238 3.757 4.170 -0.291 0.000 0.248 72 I C 1.590 177.710 176.117 0.004 0.000 1.111 72 I CA 1.282 62.548 61.300 -0.058 0.000 1.382 72 I CB -1.094 36.847 38.000 -0.099 0.000 1.060 72 I HN 0.367 nan 8.210 nan 0.000 0.418 73 N N 0.610 119.295 118.700 -0.026 0.000 2.416 73 N HA -0.110 4.455 4.740 -0.291 0.000 0.177 73 N C 1.921 177.544 175.510 0.188 0.000 1.036 73 N CA 0.366 53.479 53.050 0.105 0.000 0.901 73 N CB -0.019 38.522 38.487 0.089 0.000 0.976 73 N HN 0.397 nan 8.380 nan 0.000 0.444 74 R N 1.774 122.375 120.500 0.168 0.000 2.073 74 R HA -0.093 4.072 4.340 -0.291 0.000 0.234 74 R C 1.626 177.926 176.300 -0.000 0.000 1.134 74 R CA 1.506 57.628 56.100 0.037 0.000 0.952 74 R CB 0.012 30.306 30.300 -0.010 0.000 0.850 74 R HN 0.190 nan 8.270 nan 0.000 0.433 75 E N 0.071 120.281 120.200 0.018 0.000 2.077 75 E HA -0.171 4.005 4.350 -0.291 0.000 0.193 75 E C 1.863 178.482 176.600 0.032 0.000 0.989 75 E CA 1.298 57.708 56.400 0.016 0.000 0.800 75 E CB -0.095 29.617 29.700 0.020 0.000 0.746 75 E HN 0.393 nan 8.360 nan 0.000 0.452 76 N N 0.833 119.573 118.700 0.067 0.000 2.061 76 N HA -0.170 4.395 4.740 -0.291 0.000 0.193 76 N C 1.912 177.433 175.510 0.018 0.000 1.030 76 N CA 0.978 54.071 53.050 0.070 0.000 0.856 76 N CB -0.340 38.237 38.487 0.151 0.000 1.023 76 N HN 0.145 nan 8.380 nan 0.000 0.424 77 L N 0.492 121.751 121.223 0.059 0.000 2.012 77 L HA -0.200 3.966 4.340 -0.291 0.000 0.210 77 L C 2.099 178.965 176.870 -0.007 0.000 1.073 77 L CA 1.476 56.350 54.840 0.057 0.000 0.748 77 L CB -0.464 41.650 42.059 0.091 0.000 0.891 77 L HN 0.133 nan 8.230 nan 0.000 0.431 78 D N 0.162 120.553 120.400 -0.016 0.000 2.144 78 D HA -0.171 4.295 4.640 -0.291 0.000 0.200 78 D C 2.114 178.398 176.300 -0.027 0.000 0.978 78 D CA 1.212 55.198 54.000 -0.025 0.000 0.833 78 D CB 0.060 40.845 40.800 -0.025 0.000 0.961 78 D HN 0.257 nan 8.370 nan 0.000 0.470 79 I N -0.009 120.548 120.570 -0.022 0.000 2.233 79 I HA -0.185 3.811 4.170 -0.291 0.000 0.243 79 I C 2.290 178.379 176.117 -0.046 0.000 1.093 79 I CA 0.618 61.910 61.300 -0.013 0.000 1.380 79 I CB -0.132 37.880 38.000 0.020 0.000 1.067 79 I HN 0.110 nan 8.210 nan 0.000 0.413 80 L N 0.059 121.194 121.223 -0.147 0.000 2.093 80 L HA -0.188 3.977 4.340 -0.291 0.000 0.208 80 L C 2.726 179.472 176.870 -0.206 0.000 1.085 80 L CA 1.126 55.786 54.840 -0.300 0.000 0.755 80 L CB -0.686 40.831 42.059 -0.904 0.000 0.904 80 L HN 0.242 nan 8.230 nan 0.000 0.435 81 R N 0.467 120.866 120.500 -0.167 0.000 2.096 81 R HA -0.202 3.963 4.340 -0.291 0.000 0.240 81 R C 2.504 178.805 176.300 0.001 0.000 1.139 81 R CA 1.705 57.750 56.100 -0.091 0.000 0.952 81 R CB -0.090 30.163 30.300 -0.079 0.000 0.854 81 R HN 0.278 nan 8.270 nan 0.000 0.436 82 R N -0.297 120.204 120.500 0.002 0.000 2.075 82 R HA -0.063 4.102 4.340 -0.291 0.000 0.232 82 R C 2.391 178.710 176.300 0.032 0.000 1.126 82 R CA 1.478 57.589 56.100 0.019 0.000 0.963 82 R CB -0.111 30.194 30.300 0.009 0.000 0.858 82 R HN 0.242 nan 8.270 nan 0.000 0.435 83 R N -0.891 119.632 120.500 0.038 0.000 2.152 83 R HA -0.132 4.033 4.340 -0.291 0.000 0.232 83 R C 1.158 177.428 176.300 -0.050 0.000 1.117 83 R CA 1.180 57.278 56.100 -0.002 0.000 0.981 83 R CB -0.025 30.277 30.300 0.004 0.000 0.870 83 R HN 0.339 nan 8.270 nan 0.000 0.451 84 Y N 0.444 120.727 120.300 -0.028 0.000 2.457 84 Y HA 0.122 4.502 4.550 -0.285 0.000 0.263 84 Y C 0.299 176.215 175.900 0.027 0.000 1.164 84 Y CA -0.323 57.791 58.100 0.023 0.000 1.274 84 Y CB 0.308 38.811 38.460 0.072 0.000 1.097 84 Y HN 0.067 nan 8.280 nan 0.000 0.523 85 N N 0.476 119.246 118.700 0.117 0.000 2.741 85 N HA -0.224 4.341 4.740 -0.291 0.000 0.251 85 N C -0.507 175.055 175.510 0.087 0.000 1.112 85 N CA 0.808 53.906 53.050 0.079 0.000 0.750 85 N CB -1.353 37.171 38.487 0.061 0.000 1.119 85 N HN 0.496 nan 8.380 nan 0.000 0.561 86 Q N 0.043 119.896 119.800 0.089 0.000 2.221 86 Q HA 0.573 4.739 4.340 -0.291 0.000 0.242 86 Q C -0.008 176.024 176.000 0.052 0.000 0.940 86 Q CA 0.040 55.887 55.803 0.073 0.000 0.896 86 Q CB 1.140 29.877 28.738 -0.003 0.000 1.226 86 Q HN 0.127 nan 8.270 nan 0.000 0.463 87 T N 0.275 114.877 114.554 0.080 0.000 2.916 87 T HA 0.613 4.789 4.350 -0.291 0.000 0.298 87 T C 0.101 174.858 174.700 0.096 0.000 1.031 87 T CA -0.301 61.839 62.100 0.066 0.000 0.993 87 T CB 1.501 70.399 68.868 0.050 0.000 1.045 87 T HN 0.931 nan 8.240 nan 0.000 0.454 88 G N 1.915 110.765 108.800 0.083 0.000 2.578 88 G HA2 0.250 4.036 3.960 -0.291 0.000 0.284 88 G HA3 0.250 4.036 3.960 -0.291 0.000 0.284 88 G C 0.541 175.537 174.900 0.159 0.000 1.283 88 G CA 0.343 45.496 45.100 0.088 0.000 0.944 88 G HN 2.293 nan 8.290 nan 0.000 0.558 89 G N -2.349 106.500 108.800 0.082 0.000 2.725 89 G HA2 0.300 4.085 3.960 -0.291 0.000 0.220 89 G HA3 0.300 4.085 3.960 -0.291 0.000 0.220 89 G C 0.276 175.112 174.900 -0.105 0.000 1.357 89 G CA 0.990 46.091 45.100 0.001 0.000 0.866 89 G HN 2.417 nan 8.290 nan 0.000 0.548 90 S N 0.622 116.096 115.700 -0.376 0.000 2.420 90 S HA 0.689 4.985 4.470 -0.291 0.000 0.313 90 S C -0.212 173.969 174.600 -0.698 0.000 1.079 90 S CA -0.393 57.594 58.200 -0.354 0.000 1.104 90 S CB 0.156 63.218 63.200 -0.231 0.000 0.969 90 S HN 0.819 nan 8.310 nan 0.000 0.471 91 H N 2.003 121.036 119.070 -0.062 0.000 2.980 91 H HA 0.575 4.953 4.556 -0.297 0.000 0.367 91 H C -0.539 174.738 175.328 -0.085 0.000 1.206 91 H CA -0.563 55.402 56.048 -0.140 0.000 1.126 91 H CB 1.925 31.638 29.762 -0.081 0.000 1.838 91 H HN 0.714 nan 8.280 nan 0.000 0.552 92 T N -1.177 113.346 114.554 -0.051 0.000 2.933 92 T HA 0.523 4.698 4.350 -0.291 0.000 0.305 92 T C -0.751 173.966 174.700 0.027 0.000 1.092 92 T CA -0.767 61.343 62.100 0.017 0.000 1.008 92 T CB 1.359 70.214 68.868 -0.022 0.000 1.102 92 T HN 0.205 nan 8.240 nan 0.000 0.469 93 V N 2.849 122.846 119.914 0.138 0.000 2.435 93 V HA 0.518 4.463 4.120 -0.291 0.000 0.290 93 V C -0.278 175.865 176.094 0.081 0.000 1.030 93 V CA -0.658 61.701 62.300 0.099 0.000 0.881 93 V CB 1.538 33.452 31.823 0.151 0.000 0.983 93 V HN 0.951 nan 8.190 nan 0.000 0.445 94 Q N 3.110 122.883 119.800 -0.045 0.000 2.353 94 Q HA 0.513 4.679 4.340 -0.291 0.000 0.268 94 Q C -1.684 174.256 176.000 -0.100 0.000 1.045 94 Q CA -0.397 55.407 55.803 0.001 0.000 0.811 94 Q CB 2.878 31.609 28.738 -0.011 0.000 1.305 94 Q HN 0.736 nan 8.270 nan 0.000 0.447 95 W N 3.203 124.551 121.300 0.081 0.000 2.715 95 W HA 0.485 4.931 4.660 -0.356 0.000 0.331 95 W C -0.690 175.879 176.519 0.083 0.000 1.031 95 W CA -0.513 56.870 57.345 0.063 0.000 1.237 95 W CB 1.803 31.311 29.460 0.080 0.000 1.378 95 W HN 0.275 nan 8.180 nan 0.000 0.454 96 M N 3.781 123.610 119.600 0.381 0.000 2.311 96 M HA 0.619 4.924 4.480 -0.291 0.000 0.325 96 M C -1.056 175.488 176.300 0.405 0.000 1.061 96 M CA 0.044 55.535 55.300 0.319 0.000 0.957 96 M CB 1.713 34.429 32.600 0.195 0.000 1.646 96 M HN 0.370 nan 8.290 nan 0.000 0.434 97 S N 2.179 118.143 115.700 0.440 0.000 2.564 97 S HA 1.004 5.300 4.470 -0.291 0.000 0.274 97 S C -0.382 174.548 174.600 0.550 0.000 1.124 97 S CA -0.415 58.110 58.200 0.541 0.000 0.869 97 S CB 2.214 65.725 63.200 0.518 0.000 1.105 97 S HN 1.092 nan 8.310 nan 0.000 0.472 98 G N -0.087 109.078 108.800 0.608 0.000 2.344 98 G HA2 0.499 4.284 3.960 -0.291 0.000 0.282 98 G HA3 0.499 4.284 3.960 -0.291 0.000 0.282 98 G C -1.335 173.900 174.900 0.557 0.000 1.281 98 G CA 0.057 45.501 45.100 0.573 0.000 0.877 98 G HN 1.622 nan 8.290 nan 0.000 0.494 99 c N -1.338 117.534 118.600 0.454 0.000 3.239 99 c HA 0.871 5.266 4.570 -0.291 0.000 0.317 99 c C -1.836 172.456 174.090 0.337 0.000 1.310 99 c CA -1.176 55.380 56.329 0.377 0.000 1.371 99 c CB 1.618 44.260 42.510 0.221 0.000 1.714 99 c HN 0.763 nan 8.230 nan 0.000 0.473 100 D N 1.323 121.898 120.400 0.292 0.000 2.505 100 D HA 0.570 5.036 4.640 -0.291 0.000 0.249 100 D C -0.720 175.668 176.300 0.147 0.000 1.082 100 D CA -0.004 54.135 54.000 0.231 0.000 0.839 100 D CB 1.992 42.949 40.800 0.263 0.000 1.317 100 D HN 0.847 nan 8.370 nan 0.000 0.497 101 I N 1.687 122.336 120.570 0.131 0.000 2.307 101 I HA 0.320 4.315 4.170 -0.291 0.000 0.289 101 I C -0.982 175.169 176.117 0.056 0.000 1.021 101 I CA -0.276 61.077 61.300 0.088 0.000 1.224 101 I CB 0.227 38.283 38.000 0.093 0.000 1.376 101 I HN 0.232 nan 8.210 nan 0.000 0.470 102 L N 6.212 127.457 121.223 0.037 0.000 2.479 102 L HA 0.329 4.494 4.340 -0.291 0.000 0.248 102 L C 1.839 178.698 176.870 -0.017 0.000 1.205 102 L CA -0.557 54.291 54.840 0.013 0.000 0.817 102 L CB 0.464 42.536 42.059 0.021 0.000 1.162 102 L HN 0.715 nan 8.230 nan 0.000 0.486 103 E N 1.408 121.588 120.200 -0.034 0.000 2.051 103 E HA -0.265 3.911 4.350 -0.291 0.000 0.192 103 E C 1.083 177.668 176.600 -0.024 0.000 0.991 103 E CA 1.845 58.219 56.400 -0.044 0.000 0.799 103 E CB -0.791 28.880 29.700 -0.048 0.000 0.748 103 E HN 0.823 nan 8.360 nan 0.000 0.449 104 D N 0.174 120.566 120.400 -0.014 0.000 2.392 104 D HA 0.024 4.489 4.640 -0.291 0.000 0.228 104 D C 1.347 177.645 176.300 -0.004 0.000 1.003 104 D CA 1.260 55.255 54.000 -0.008 0.000 0.917 104 D CB -0.196 40.601 40.800 -0.005 0.000 0.890 104 D HN 0.461 nan 8.370 nan 0.000 0.532 105 G N -1.389 107.410 108.800 -0.002 0.000 2.175 105 G HA2 -0.262 3.523 3.960 -0.291 0.000 0.244 105 G HA3 -0.262 3.523 3.960 -0.291 0.000 0.244 105 G C 0.486 175.391 174.900 0.009 0.000 0.982 105 G CA 0.274 45.376 45.100 0.003 0.000 0.641 105 G HN 0.506 nan 8.290 nan 0.000 0.527 106 T N 2.001 116.562 114.554 0.011 0.000 2.898 106 T HA 0.529 4.704 4.350 -0.291 0.000 0.301 106 T C 0.649 175.363 174.700 0.024 0.000 1.049 106 T CA 0.076 62.185 62.100 0.014 0.000 1.095 106 T CB 0.826 69.701 68.868 0.012 0.000 0.976 106 T HN 0.196 nan 8.240 nan 0.000 0.539 107 I N 3.005 123.590 120.570 0.023 0.000 2.385 107 I HA 0.458 4.453 4.170 -0.291 0.000 0.294 107 I C 0.661 176.790 176.117 0.020 0.000 0.988 107 I CA -0.436 60.884 61.300 0.033 0.000 1.265 107 I CB 1.169 39.187 38.000 0.030 0.000 1.388 107 I HN 0.503 nan 8.210 nan 0.000 0.480 108 R N 2.425 122.939 120.500 0.023 0.000 2.803 108 R HA 0.813 4.979 4.340 -0.291 0.000 0.276 108 R C -0.342 175.906 176.300 -0.086 0.000 0.978 108 R CA -0.835 55.225 56.100 -0.067 0.000 0.939 108 R CB 2.552 32.794 30.300 -0.097 0.000 1.179 108 R HN 0.887 nan 8.270 nan 0.000 0.472 109 G N 1.214 109.874 108.800 -0.233 0.000 2.638 109 G HA2 0.574 4.360 3.960 -0.291 0.000 0.302 109 G HA3 0.574 4.360 3.960 -0.291 0.000 0.302 109 G C -1.842 172.932 174.900 -0.210 0.000 1.365 109 G CA -0.310 44.755 45.100 -0.059 0.000 0.987 109 G HN 0.371 nan 8.290 nan 0.000 0.495 110 Y N -0.012 120.474 120.300 0.309 0.000 2.462 110 Y HA 0.655 5.032 4.550 -0.288 0.000 0.346 110 Y C -0.303 175.861 175.900 0.441 0.000 0.976 110 Y CA -0.881 57.417 58.100 0.330 0.000 1.044 110 Y CB 2.985 41.607 38.460 0.270 0.000 1.230 110 Y HN 0.723 nan 8.280 nan 0.000 0.455 111 H N 2.602 121.946 119.070 0.457 0.000 3.287 111 H HA 0.372 4.755 4.556 -0.288 0.000 0.330 111 H C -1.572 174.029 175.328 0.454 0.000 1.064 111 H CA -0.707 55.601 56.048 0.433 0.000 1.544 111 H CB 0.918 30.862 29.762 0.303 0.000 1.918 111 H HN 0.715 nan 8.280 nan 0.000 0.477 112 Q N 3.410 123.342 119.800 0.220 0.000 2.435 112 Q HA 0.836 5.001 4.340 -0.291 0.000 0.282 112 Q C -1.756 174.114 176.000 -0.217 0.000 1.020 112 Q CA -1.459 54.380 55.803 0.060 0.000 0.820 112 Q CB 2.789 31.599 28.738 0.119 0.000 1.436 112 Q HN 0.520 nan 8.270 nan 0.000 0.395 113 A N 0.770 123.270 122.820 -0.533 0.000 2.454 113 A HA 0.976 5.121 4.320 -0.291 0.000 0.302 113 A C -1.436 175.949 177.584 -0.333 0.000 1.079 113 A CA -0.220 51.285 52.037 -0.888 0.000 0.731 113 A CB 2.030 19.913 19.000 -1.861 0.000 1.299 113 A HN 0.976 nan 8.150 nan 0.000 0.413 114 A N 0.356 123.016 122.820 -0.267 0.000 2.414 114 A HA 0.686 4.832 4.320 -0.291 0.000 0.306 114 A C -1.642 175.906 177.584 -0.059 0.000 1.054 114 A CA -0.394 51.606 52.037 -0.062 0.000 0.724 114 A CB 1.033 20.009 19.000 -0.040 0.000 1.267 114 A HN 1.398 nan 8.150 nan 0.000 0.418 115 Y N 1.379 121.605 120.300 -0.123 0.000 2.352 115 Y HA 0.425 4.794 4.550 -0.301 0.000 0.339 115 Y C -0.066 175.759 175.900 -0.126 0.000 0.992 115 Y CA -0.633 57.337 58.100 -0.216 0.000 1.100 115 Y CB 1.114 39.349 38.460 -0.375 0.000 1.192 115 Y HN 0.888 nan 8.280 nan 0.000 0.458 116 D N 4.449 124.438 120.400 -0.685 0.000 2.702 116 D HA -0.193 4.272 4.640 -0.291 0.000 0.233 116 D C 1.129 177.303 176.300 -0.209 0.000 1.164 116 D CA 1.959 55.674 54.000 -0.475 0.000 0.638 116 D CB -1.146 39.313 40.800 -0.567 0.000 1.041 116 D HN 1.200 nan 8.370 nan 0.000 0.422 117 G N -0.546 108.175 108.800 -0.132 0.000 2.148 117 G HA2 -0.365 3.420 3.960 -0.291 0.000 0.254 117 G HA3 -0.365 3.420 3.960 -0.291 0.000 0.254 117 G C 0.229 175.116 174.900 -0.021 0.000 0.981 117 G CA 0.458 45.521 45.100 -0.062 0.000 0.670 117 G HN 0.569 nan 8.290 nan 0.000 0.528 118 R N 0.210 120.712 120.500 0.004 0.000 2.686 118 R HA 0.420 4.586 4.340 -0.291 0.000 0.286 118 R C -0.935 175.424 176.300 0.098 0.000 0.969 118 R CA -1.171 54.962 56.100 0.055 0.000 0.898 118 R CB 1.207 31.560 30.300 0.088 0.000 1.183 118 R HN 0.082 nan 8.270 nan 0.000 0.456 119 D N 1.835 122.283 120.400 0.079 0.000 2.648 119 D HA -0.144 4.322 4.640 -0.291 0.000 0.229 119 D C -0.081 176.315 176.300 0.159 0.000 1.119 119 D CA 0.946 54.996 54.000 0.083 0.000 0.850 119 D CB 0.384 41.213 40.800 0.047 0.000 1.169 119 D HN 0.428 nan 8.370 nan 0.000 0.489 120 F N 2.233 122.160 119.950 -0.038 0.000 2.463 120 F HA 0.113 4.473 4.527 -0.279 0.000 0.271 120 F C 0.098 175.861 175.800 -0.061 0.000 0.888 120 F CA 0.198 58.185 58.000 -0.022 0.000 1.149 120 F CB 0.492 39.465 39.000 -0.045 0.000 1.071 120 F HN 0.244 nan 8.300 nan 0.000 0.802 121 V N -0.542 119.381 119.914 0.015 0.000 3.049 121 V HA 0.947 4.892 4.120 -0.291 0.000 0.309 121 V C -1.232 174.840 176.094 -0.036 0.000 1.148 121 V CA -0.534 61.720 62.300 -0.077 0.000 0.990 121 V CB 0.939 32.730 31.823 -0.053 0.000 1.039 121 V HN 0.497 nan 8.190 nan 0.000 0.430 122 A N 3.047 125.866 122.820 -0.002 0.000 2.515 122 A HA 0.871 5.016 4.320 -0.291 0.000 0.298 122 A C -1.416 176.251 177.584 0.139 0.000 1.059 122 A CA -0.521 51.568 52.037 0.085 0.000 0.698 122 A CB 1.743 20.787 19.000 0.073 0.000 1.289 122 A HN 1.436 nan 8.150 nan 0.000 0.404 123 F N 1.015 121.009 119.950 0.074 0.000 2.396 123 F HA 0.532 4.885 4.527 -0.290 0.000 0.343 123 F C -0.112 175.725 175.800 0.063 0.000 1.104 123 F CA -0.268 57.774 58.000 0.070 0.000 1.161 123 F CB 1.317 40.422 39.000 0.174 0.000 1.146 123 F HN 0.572 nan 8.300 nan 0.000 0.522 124 D N 4.811 124.840 120.400 -0.620 0.000 2.462 124 D HA 0.169 4.634 4.640 -0.291 0.000 0.249 124 D C 0.777 176.682 176.300 -0.659 0.000 1.117 124 D CA -0.330 53.408 54.000 -0.435 0.000 0.900 124 D CB 0.669 41.313 40.800 -0.260 0.000 1.039 124 D HN 0.571 nan 8.370 nan 0.000 0.516 125 K N 1.701 121.821 120.400 -0.467 0.000 2.097 125 K HA -0.101 4.045 4.320 -0.291 0.000 0.206 125 K C 1.750 178.263 176.600 -0.145 0.000 1.049 125 K CA 1.150 57.288 56.287 -0.250 0.000 0.933 125 K CB -0.307 32.239 32.500 0.076 0.000 0.717 125 K HN 0.375 nan 8.250 nan 0.000 0.442 126 G N 1.283 110.009 108.800 -0.123 0.000 2.514 126 G HA2 -0.331 3.454 3.960 -0.291 0.000 0.217 126 G HA3 -0.331 3.454 3.960 -0.291 0.000 0.217 126 G C 1.579 176.431 174.900 -0.081 0.000 1.198 126 G CA 1.700 46.754 45.100 -0.076 0.000 0.780 126 G HN 0.488 nan 8.290 nan 0.000 0.565 127 T N -0.371 114.112 114.554 -0.119 0.000 3.113 127 T HA 0.166 4.342 4.350 -0.291 0.000 0.256 127 T C 1.373 176.006 174.700 -0.111 0.000 1.131 127 T CA 0.679 62.720 62.100 -0.098 0.000 1.074 127 T CB -0.324 68.487 68.868 -0.096 0.000 0.944 127 T HN 0.193 nan 8.240 nan 0.000 0.516 128 M N 2.173 121.655 119.600 -0.197 0.000 2.427 128 M HA -0.126 4.179 4.480 -0.291 0.000 0.204 128 M C -0.029 176.199 176.300 -0.120 0.000 0.413 128 M CA 0.633 55.838 55.300 -0.158 0.000 0.507 128 M CB -2.503 30.118 32.600 0.035 0.000 1.823 128 M HN 0.431 nan 8.290 nan 0.000 0.859 129 T N -0.070 114.308 114.554 -0.294 0.000 2.903 129 T HA 0.649 4.824 4.350 -0.291 0.000 0.299 129 T C -1.065 173.545 174.700 -0.149 0.000 1.093 129 T CA -0.691 61.351 62.100 -0.097 0.000 1.002 129 T CB 1.641 70.478 68.868 -0.052 0.000 1.127 129 T HN 0.253 nan 8.240 nan 0.000 0.488 130 L N 3.885 125.135 121.223 0.046 0.000 2.313 130 L HA 0.462 4.628 4.340 -0.291 0.000 0.282 130 L C 0.266 177.097 176.870 -0.066 0.000 1.092 130 L CA 0.427 55.258 54.840 -0.015 0.000 0.831 130 L CB 0.715 42.653 42.059 -0.202 0.000 1.159 130 L HN 0.711 nan 8.230 nan 0.000 0.442 131 T N 4.767 119.277 114.554 -0.073 0.000 2.817 131 T HA 0.635 4.810 4.350 -0.291 0.000 0.293 131 T C 0.040 174.677 174.700 -0.106 0.000 0.964 131 T CA -0.319 61.734 62.100 -0.078 0.000 1.085 131 T CB 1.038 69.867 68.868 -0.064 0.000 0.921 131 T HN 0.772 nan 8.240 nan 0.000 0.502 132 A N 1.933 124.677 122.820 -0.126 0.000 2.276 132 A HA 0.705 4.850 4.320 -0.291 0.000 0.316 132 A C 1.201 178.684 177.584 -0.169 0.000 1.229 132 A CA -0.614 51.303 52.037 -0.199 0.000 0.851 132 A CB 0.533 19.410 19.000 -0.205 0.000 1.165 132 A HN 0.972 nan 8.150 nan 0.000 0.513 133 A N 2.340 125.045 122.820 -0.191 0.000 2.030 133 A HA 0.427 4.572 4.320 -0.291 0.000 0.215 133 A C 0.901 178.427 177.584 -0.096 0.000 1.164 133 A CA 1.450 53.423 52.037 -0.107 0.000 0.697 133 A CB -0.414 18.552 19.000 -0.058 0.000 0.827 133 A HN 1.897 nan 8.150 nan 0.000 0.457 134 V N -6.139 113.680 119.914 -0.158 0.000 3.078 134 V HA 0.514 4.459 4.120 -0.291 0.000 0.311 134 V C -2.672 173.316 176.094 -0.176 0.000 1.138 134 V CA -1.866 60.366 62.300 -0.113 0.000 1.007 134 V CB 1.335 33.145 31.823 -0.023 0.000 1.045 134 V HN 0.009 nan 8.190 nan 0.000 0.432 135 P HA -0.091 nan 4.420 nan 0.000 0.217 135 P C 1.132 178.322 177.300 -0.182 0.000 1.148 135 P CA 1.482 64.497 63.100 -0.142 0.000 0.828 135 P CB 0.213 31.844 31.700 -0.115 0.000 0.783 136 E N -0.685 119.372 120.200 -0.238 0.000 2.333 136 E HA -0.065 4.111 4.350 -0.291 0.000 0.198 136 E C 1.852 178.348 176.600 -0.173 0.000 1.007 136 E CA 1.110 57.377 56.400 -0.222 0.000 0.845 136 E CB -0.714 28.715 29.700 -0.452 0.000 0.766 136 E HN 0.228 nan 8.360 nan 0.000 0.507 137 A N -0.073 122.442 122.820 -0.507 0.000 2.238 137 A HA 0.082 4.227 4.320 -0.291 0.000 0.210 137 A C 2.039 179.464 177.584 -0.265 0.000 1.179 137 A CA -0.003 51.612 52.037 -0.702 0.000 0.827 137 A CB 0.100 18.400 19.000 -1.168 0.000 0.856 137 A HN 0.121 nan 8.150 nan 0.000 0.488 138 V N 0.943 120.755 119.914 -0.170 0.000 2.343 138 V HA -0.145 3.800 4.120 -0.291 0.000 0.247 138 V C -0.317 175.765 176.094 -0.020 0.000 1.051 138 V CA 2.404 64.652 62.300 -0.087 0.000 1.036 138 V CB -1.424 30.355 31.823 -0.073 0.000 0.654 138 V HN 0.370 nan 8.190 nan 0.000 0.451 139 P HA -0.101 nan 4.420 nan 0.000 0.219 139 P C 1.672 179.041 177.300 0.115 0.000 1.146 139 P CA 1.475 64.607 63.100 0.054 0.000 0.808 139 P CB -0.191 31.545 31.700 0.059 0.000 0.779 140 T N -0.540 114.102 114.554 0.146 0.000 2.732 140 T HA -0.117 4.058 4.350 -0.291 0.000 0.261 140 T C 1.763 176.616 174.700 0.255 0.000 1.040 140 T CA 1.047 63.307 62.100 0.266 0.000 1.145 140 T CB -0.488 68.571 68.868 0.319 0.000 0.866 140 T HN 0.178 nan 8.240 nan 0.000 0.427 141 K N 0.766 121.223 120.400 0.095 0.000 2.044 141 K HA -0.208 3.937 4.320 -0.291 0.000 0.210 141 K C 2.539 179.222 176.600 0.139 0.000 1.049 141 K CA 1.418 57.751 56.287 0.078 0.000 0.927 141 K CB -0.056 32.444 32.500 -0.000 0.000 0.713 141 K HN -0.018 nan 8.250 nan 0.000 0.443 142 R N 0.980 121.537 120.500 0.095 0.000 2.103 142 R HA -0.119 4.046 4.340 -0.291 0.000 0.242 142 R C 2.126 178.469 176.300 0.073 0.000 1.142 142 R CA 1.771 57.914 56.100 0.071 0.000 0.960 142 R CB -0.227 30.099 30.300 0.044 0.000 0.858 142 R HN 0.126 nan 8.270 nan 0.000 0.439 143 K N -1.436 119.034 120.400 0.117 0.000 2.057 143 K HA -0.151 3.994 4.320 -0.291 0.000 0.207 143 K C 1.594 178.105 176.600 -0.148 0.000 1.049 143 K CA 1.586 57.889 56.287 0.028 0.000 0.931 143 K CB -0.168 32.426 32.500 0.157 0.000 0.714 143 K HN 0.171 nan 8.250 nan 0.000 0.440 144 W N 1.263 122.456 121.300 -0.179 0.000 2.436 144 W HA -0.003 4.477 4.660 -0.300 0.000 0.284 144 W C 1.697 178.142 176.519 -0.123 0.000 1.225 144 W CA 0.742 57.973 57.345 -0.191 0.000 1.271 144 W CB -0.101 29.427 29.460 0.114 0.000 1.114 144 W HN 0.184 nan 8.180 nan 0.000 0.559 145 E N -0.198 120.095 120.200 0.156 0.000 2.153 145 E HA -0.197 3.979 4.350 -0.291 0.000 0.194 145 E C 1.701 178.303 176.600 0.004 0.000 0.988 145 E CA 1.372 57.825 56.400 0.089 0.000 0.811 145 E CB -0.059 29.685 29.700 0.074 0.000 0.746 145 E HN 0.405 nan 8.360 nan 0.000 0.466 146 E N -0.346 119.816 120.200 -0.064 0.000 2.065 146 E HA -0.008 4.167 4.350 -0.291 0.000 0.191 146 E C 2.044 178.548 176.600 -0.160 0.000 0.960 146 E CA 0.498 56.844 56.400 -0.090 0.000 0.824 146 E CB -0.038 29.616 29.700 -0.077 0.000 0.793 146 E HN 0.231 nan 8.360 nan 0.000 0.459 147 G N 0.100 108.688 108.800 -0.354 0.000 2.615 147 G HA2 -0.105 3.680 3.960 -0.291 0.000 0.213 147 G HA3 -0.105 3.680 3.960 -0.291 0.000 0.213 147 G C 0.999 175.781 174.900 -0.197 0.000 1.135 147 G CA 0.551 45.395 45.100 -0.427 0.000 0.772 147 G HN 0.453 nan 8.290 nan 0.000 0.542 148 G N -0.706 108.017 108.800 -0.129 0.000 2.295 148 G HA2 -0.334 3.451 3.960 -0.291 0.000 0.287 148 G HA3 -0.334 3.451 3.960 -0.291 0.000 0.287 148 G C 0.766 175.728 174.900 0.103 0.000 1.055 148 G CA 0.539 45.647 45.100 0.012 0.000 0.922 148 G HN 0.596 nan 8.290 nan 0.000 0.503 149 Y N -0.731 119.451 120.300 -0.197 0.000 2.286 149 Y HA 0.049 4.425 4.550 -0.289 0.000 0.293 149 Y C 3.101 178.892 175.900 -0.182 0.000 1.124 149 Y CA 0.673 58.505 58.100 -0.447 0.000 1.178 149 Y CB -0.175 37.525 38.460 -1.266 0.000 1.010 149 Y HN 0.471 nan 8.280 nan 0.000 0.536 150 A N 0.337 123.341 122.820 0.306 0.000 1.940 150 A HA -0.224 3.922 4.320 -0.291 0.000 0.219 150 A C 2.087 179.807 177.584 0.226 0.000 1.176 150 A CA 1.721 54.006 52.037 0.413 0.000 0.631 150 A CB -0.478 18.827 19.000 0.508 0.000 0.814 150 A HN 0.343 nan 8.150 nan 0.000 0.446 151 E N -0.390 119.902 120.200 0.152 0.000 2.072 151 E HA -0.109 4.066 4.350 -0.291 0.000 0.190 151 E C 2.236 178.866 176.600 0.049 0.000 0.982 151 E CA 1.076 57.538 56.400 0.105 0.000 0.803 151 E CB -0.540 29.209 29.700 0.080 0.000 0.755 151 E HN 0.514 nan 8.360 nan 0.000 0.453 152 G N 1.368 110.168 108.800 0.000 0.000 2.485 152 G HA2 -0.256 3.530 3.960 -0.291 0.000 0.221 152 G HA3 -0.256 3.530 3.960 -0.291 0.000 0.221 152 G C 1.576 176.436 174.900 -0.068 0.000 1.115 152 G CA 0.945 46.011 45.100 -0.056 0.000 0.751 152 G HN 0.286 nan 8.290 nan 0.000 0.567 153 L N 0.188 121.354 121.223 -0.095 0.000 2.162 153 L HA 0.299 4.465 4.340 -0.291 0.000 0.205 153 L C 2.585 179.434 176.870 -0.034 0.000 1.086 153 L CA 1.855 56.607 54.840 -0.148 0.000 0.778 153 L CB -0.352 41.492 42.059 -0.359 0.000 0.928 153 L HN 0.205 nan 8.230 nan 0.000 0.446 154 K N -0.606 119.808 120.400 0.023 0.000 2.032 154 K HA -0.292 3.854 4.320 -0.291 0.000 0.209 154 K C 2.186 178.837 176.600 0.085 0.000 1.048 154 K CA 2.085 58.439 56.287 0.111 0.000 0.927 154 K CB -0.239 32.354 32.500 0.154 0.000 0.712 154 K HN 0.516 nan 8.250 nan 0.000 0.441 155 Q N -0.529 119.312 119.800 0.067 0.000 2.045 155 Q HA -0.266 3.899 4.340 -0.291 0.000 0.206 155 Q C 2.080 178.121 176.000 0.069 0.000 0.991 155 Q CA 2.133 57.970 55.803 0.057 0.000 0.851 155 Q CB -0.352 28.414 28.738 0.046 0.000 0.911 155 Q HN 0.494 nan 8.270 nan 0.000 0.418 156 Y N 0.702 120.987 120.300 -0.025 0.000 2.097 156 Y HA -0.260 4.118 4.550 -0.286 0.000 0.282 156 Y C 1.859 177.782 175.900 0.038 0.000 1.152 156 Y CA 1.969 60.062 58.100 -0.012 0.000 1.136 156 Y CB -0.270 38.144 38.460 -0.077 0.000 0.975 156 Y HN 0.123 nan 8.280 nan 0.000 0.498 157 L N -0.240 121.042 121.223 0.098 0.000 2.093 157 L HA -0.172 3.993 4.340 -0.291 0.000 0.208 157 L C 2.129 179.002 176.870 0.006 0.000 1.085 157 L CA 1.753 56.635 54.840 0.069 0.000 0.755 157 L CB -0.485 41.680 42.059 0.176 0.000 0.904 157 L HN 0.336 nan 8.230 nan 0.000 0.435 158 E N -0.789 119.424 120.200 0.021 0.000 2.340 158 E HA -0.059 4.116 4.350 -0.291 0.000 0.194 158 E C 1.336 177.929 176.600 -0.012 0.000 0.996 158 E CA 0.435 56.847 56.400 0.020 0.000 0.869 158 E CB 0.465 30.191 29.700 0.044 0.000 0.835 158 E HN 0.538 nan 8.360 nan 0.000 0.493 159 E N -0.400 119.780 120.200 -0.035 0.000 2.949 159 E HA 0.073 4.249 4.350 -0.291 0.000 0.182 159 E C 1.886 178.449 176.600 -0.060 0.000 1.154 159 E CA 0.305 56.681 56.400 -0.038 0.000 1.205 159 E CB 0.084 29.777 29.700 -0.012 0.000 1.865 159 E HN -0.103 nan 8.360 nan 0.000 0.516 160 T N 1.253 115.769 114.554 -0.063 0.000 2.665 160 T HA -0.270 3.906 4.350 -0.291 0.000 0.268 160 T C 1.988 176.654 174.700 -0.056 0.000 1.035 160 T CA 1.453 63.559 62.100 0.010 0.000 1.151 160 T CB -0.546 68.324 68.868 0.003 0.000 0.862 160 T HN 0.268 nan 8.240 nan 0.000 0.438 161 c N 1.194 119.533 118.600 -0.435 0.000 2.413 161 c HA -0.074 4.321 4.570 -0.291 0.000 0.277 161 c C 2.804 176.880 174.090 -0.022 0.000 1.228 161 c CA 0.942 57.077 56.329 -0.324 0.000 1.731 161 c CB -1.198 41.074 42.510 -0.397 0.000 2.042 161 c HN 0.438 nan 8.230 nan 0.000 0.468 162 V N 0.602 120.488 119.914 -0.046 0.000 2.427 162 V HA -0.159 3.787 4.120 -0.291 0.000 0.248 162 V C 2.331 178.381 176.094 -0.072 0.000 1.051 162 V CA 2.202 64.490 62.300 -0.019 0.000 1.048 162 V CB -0.914 30.898 31.823 -0.020 0.000 0.666 162 V HN 0.595 nan 8.190 nan 0.000 0.456 163 E N -0.776 119.358 120.200 -0.111 0.000 2.072 163 E HA -0.223 3.952 4.350 -0.291 0.000 0.191 163 E C 2.045 178.391 176.600 -0.424 0.000 0.985 163 E CA 1.719 57.966 56.400 -0.254 0.000 0.801 163 E CB -0.210 29.321 29.700 -0.281 0.000 0.750 163 E HN 0.715 nan 8.360 nan 0.000 0.452 164 W N 0.560 121.689 121.300 -0.284 0.000 2.418 164 W HA -0.073 4.417 4.660 -0.284 0.000 0.292 164 W C 2.108 178.164 176.519 -0.771 0.000 1.213 164 W CA -0.003 57.006 57.345 -0.559 0.000 1.283 164 W CB -0.345 28.891 29.460 -0.374 0.000 1.119 164 W HN 0.114 nan 8.180 nan 0.000 0.542 165 L N 1.191 122.355 121.223 -0.098 0.000 2.042 165 L HA -0.186 3.979 4.340 -0.291 0.000 0.210 165 L C 2.264 179.031 176.870 -0.172 0.000 1.076 165 L CA 1.911 56.748 54.840 -0.004 0.000 0.749 165 L CB -0.890 41.224 42.059 0.091 0.000 0.893 165 L HN -0.049 nan 8.230 nan 0.000 0.432 166 R N -1.130 119.234 120.500 -0.226 0.000 2.081 166 R HA -0.104 4.062 4.340 -0.291 0.000 0.235 166 R C 2.318 178.383 176.300 -0.392 0.000 1.131 166 R CA 1.304 57.245 56.100 -0.265 0.000 0.960 166 R CB -0.330 29.839 30.300 -0.219 0.000 0.856 166 R HN 0.371 nan 8.270 nan 0.000 0.436 167 R N 0.012 120.178 120.500 -0.556 0.000 2.080 167 R HA -0.173 3.993 4.340 -0.291 0.000 0.236 167 R C 2.234 177.984 176.300 -0.917 0.000 1.137 167 R CA 1.682 57.295 56.100 -0.812 0.000 0.943 167 R CB -0.793 28.912 30.300 -0.992 0.000 0.846 167 R HN 0.295 nan 8.270 nan 0.000 0.431 168 Y N 0.845 120.845 120.300 -0.501 0.000 2.165 168 Y HA -0.161 4.216 4.550 -0.289 0.000 0.286 168 Y C 2.618 178.254 175.900 -0.439 0.000 1.155 168 Y CA 0.375 58.300 58.100 -0.292 0.000 1.164 168 Y CB -1.172 37.237 38.460 -0.084 0.000 0.978 168 Y HN -0.203 nan 8.280 nan 0.000 0.513 169 V N 0.187 119.914 119.914 -0.311 0.000 2.332 169 V HA -0.298 3.648 4.120 -0.291 0.000 0.248 169 V C 2.416 178.277 176.094 -0.389 0.000 1.055 169 V CA 2.257 64.278 62.300 -0.464 0.000 1.038 169 V CB -0.540 30.893 31.823 -0.650 0.000 0.651 169 V HN 0.331 nan 8.190 nan 0.000 0.450 170 E N -0.256 119.745 120.200 -0.332 0.000 2.047 170 E HA -0.208 3.967 4.350 -0.291 0.000 0.191 170 E C 2.063 178.618 176.600 -0.075 0.000 0.987 170 E CA 1.756 58.030 56.400 -0.210 0.000 0.799 170 E CB -0.555 29.014 29.700 -0.217 0.000 0.752 170 E HN 0.708 nan 8.360 nan 0.000 0.449 171 Y N -0.855 119.396 120.300 -0.082 0.000 2.193 171 Y HA -0.135 4.239 4.550 -0.293 0.000 0.285 171 Y C 1.771 177.599 175.900 -0.120 0.000 1.166 171 Y CA 0.390 58.505 58.100 0.025 0.000 1.181 171 Y CB -0.001 38.636 38.460 0.294 0.000 0.976 171 Y HN 0.229 nan 8.280 nan 0.000 0.520 172 G N -0.629 107.913 108.800 -0.431 0.000 4.331 172 G HA2 0.076 3.861 3.960 -0.291 0.000 0.299 172 G HA3 0.076 3.861 3.960 -0.291 0.000 0.299 172 G C 0.938 175.486 174.900 -0.586 0.000 1.158 172 G CA -0.369 44.192 45.100 -0.898 0.000 0.916 172 G HN 0.075 nan 8.290 nan 0.000 0.553 173 K N 0.647 120.866 120.400 -0.302 0.000 2.032 173 K HA -0.120 4.026 4.320 -0.291 0.000 0.209 173 K C 2.586 179.121 176.600 -0.108 0.000 1.048 173 K CA 1.527 57.704 56.287 -0.182 0.000 0.927 173 K CB -0.050 32.387 32.500 -0.104 0.000 0.712 173 K HN 0.300 nan 8.250 nan 0.000 0.441 174 A N 1.021 123.792 122.820 -0.082 0.000 1.898 174 A HA -0.156 3.989 4.320 -0.291 0.000 0.216 174 A C 1.887 179.459 177.584 -0.019 0.000 1.181 174 A CA 1.612 53.633 52.037 -0.026 0.000 0.620 174 A CB -0.366 18.632 19.000 -0.003 0.000 0.819 174 A HN 0.352 nan 8.150 nan 0.000 0.442 175 E N 0.284 120.446 120.200 -0.064 0.000 2.047 175 E HA -0.100 4.076 4.350 -0.291 0.000 0.191 175 E C 1.897 178.489 176.600 -0.012 0.000 0.987 175 E CA 1.193 57.574 56.400 -0.032 0.000 0.799 175 E CB -0.371 29.356 29.700 0.046 0.000 0.752 175 E HN 0.618 nan 8.360 nan 0.000 0.449 176 L N -0.472 120.727 121.223 -0.041 0.000 2.141 176 L HA -0.009 4.157 4.340 -0.291 0.000 0.209 176 L C 2.104 179.131 176.870 0.261 0.000 1.094 176 L CA 1.126 56.048 54.840 0.138 0.000 0.763 176 L CB -0.332 41.725 42.059 -0.003 0.000 0.908 176 L HN 0.211 nan 8.230 nan 0.000 0.437 177 G N 0.151 109.038 108.800 0.144 0.000 3.141 177 G HA2 0.026 3.811 3.960 -0.291 0.000 0.218 177 G HA3 0.026 3.811 3.960 -0.291 0.000 0.218 177 G C 0.780 175.784 174.900 0.174 0.000 1.170 177 G CA -0.489 44.700 45.100 0.148 0.000 0.769 177 G HN 0.317 nan 8.290 nan 0.000 0.546 178 R N -0.571 120.055 120.500 0.209 0.000 2.801 178 R HA 0.593 4.759 4.340 -0.291 0.000 0.273 178 R C -0.844 175.640 176.300 0.306 0.000 1.080 178 R CA -0.346 55.863 56.100 0.183 0.000 1.197 178 R CB 0.533 30.880 30.300 0.078 0.000 1.109 178 R HN -0.092 nan 8.270 nan 0.000 0.535 179 R N 0.194 120.839 120.500 0.241 0.000 2.532 179 R HA 0.268 4.433 4.340 -0.291 0.000 0.297 179 R C -1.306 175.156 176.300 0.270 0.000 0.984 179 R CA -0.397 55.875 56.100 0.288 0.000 0.884 179 R CB 2.197 32.612 30.300 0.191 0.000 1.182 179 R HN 0.681 nan 8.270 nan 0.000 0.442 180 E N 2.790 123.203 120.200 0.355 0.000 2.185 180 E HA 0.319 4.494 4.350 -0.291 0.000 0.261 180 E C -0.634 176.126 176.600 0.266 0.000 0.879 180 E CA -0.821 55.735 56.400 0.259 0.000 0.756 180 E CB 2.017 31.854 29.700 0.228 0.000 1.152 180 E HN 0.226 nan 8.360 nan 0.000 0.416 181 R N 3.088 123.704 120.500 0.194 0.000 2.543 181 R HA 0.166 4.331 4.340 -0.291 0.000 0.277 181 R C -2.034 174.343 176.300 0.129 0.000 1.074 181 R CA -1.244 54.953 56.100 0.161 0.000 1.076 181 R CB 0.096 30.478 30.300 0.137 0.000 0.993 181 R HN 0.278 nan 8.270 nan 0.000 0.459 182 P HA 0.040 nan 4.420 nan 0.000 0.279 182 P C -1.083 176.269 177.300 0.085 0.000 1.239 182 P CA -0.146 63.022 63.100 0.112 0.000 0.789 182 P CB 0.771 32.482 31.700 0.018 0.000 0.933 183 E N 1.067 121.326 120.200 0.099 0.000 2.194 183 E HA 0.303 4.479 4.350 -0.291 0.000 0.284 183 E C -0.466 176.146 176.600 0.019 0.000 1.035 183 E CA -0.677 55.751 56.400 0.047 0.000 0.836 183 E CB 0.939 30.648 29.700 0.013 0.000 1.070 183 E HN 0.202 nan 8.360 nan 0.000 0.401 184 V N 3.982 123.820 119.914 -0.127 0.000 2.513 184 V HA 0.456 4.401 4.120 -0.291 0.000 0.299 184 V C -0.026 175.935 176.094 -0.223 0.000 1.035 184 V CA -0.736 61.381 62.300 -0.304 0.000 0.889 184 V CB 1.686 32.939 31.823 -0.950 0.000 0.988 184 V HN 0.600 nan 8.190 nan 0.000 0.440 185 R N 2.807 123.272 120.500 -0.059 0.000 2.628 185 R HA 0.761 4.927 4.340 -0.291 0.000 0.288 185 R C -1.901 174.506 176.300 0.179 0.000 0.980 185 R CA -0.454 55.692 56.100 0.076 0.000 0.891 185 R CB 2.180 32.544 30.300 0.107 0.000 1.188 185 R HN 0.534 nan 8.270 nan 0.000 0.450 186 V N 4.621 124.723 119.914 0.315 0.000 2.435 186 V HA 0.510 4.455 4.120 -0.291 0.000 0.290 186 V C -0.628 175.841 176.094 0.625 0.000 1.030 186 V CA -0.582 61.992 62.300 0.457 0.000 0.881 186 V CB 1.493 33.636 31.823 0.534 0.000 0.983 186 V HN 0.682 nan 8.190 nan 0.000 0.445 187 W N 3.405 124.774 121.300 0.115 0.000 3.129 187 W HA 0.703 5.189 4.660 -0.290 0.000 0.333 187 W C -0.396 175.705 176.519 -0.697 0.000 1.141 187 W CA -0.688 56.547 57.345 -0.182 0.000 1.224 187 W CB 2.472 31.946 29.460 0.023 0.000 1.393 187 W HN 0.757 nan 8.180 nan 0.000 0.499 188 G N 3.625 111.268 108.800 -1.927 0.000 2.482 188 G HA2 0.627 4.413 3.960 -0.291 0.000 0.317 188 G HA3 0.627 4.413 3.960 -0.291 0.000 0.317 188 G C -1.925 172.415 174.900 -0.934 0.000 1.241 188 G CA -0.640 43.562 45.100 -1.497 0.000 0.967 188 G HN 0.321 nan 8.290 nan 0.000 0.482 189 K N 0.512 120.613 120.400 -0.499 0.000 2.527 189 K HA 0.497 4.642 4.320 -0.291 0.000 0.260 189 K C -1.000 175.504 176.600 -0.159 0.000 0.937 189 K CA -0.560 55.574 56.287 -0.255 0.000 0.826 189 K CB 2.008 34.451 32.500 -0.095 0.000 1.359 189 K HN 0.691 nan 8.250 nan 0.000 0.434 190 E N 1.131 121.275 120.200 -0.094 0.000 7.817 190 E HA -0.115 4.061 4.350 -0.291 0.000 0.463 190 E C -1.379 175.187 176.600 -0.056 0.000 0.621 190 E CA 0.626 56.991 56.400 -0.058 0.000 1.169 190 E CB -0.355 29.312 29.700 -0.055 0.000 0.974 190 E HN 1.114 nan 8.360 nan 0.000 0.262 191 A N 3.156 125.957 122.820 -0.032 0.000 2.648 191 A HA -0.259 3.887 4.320 -0.291 0.000 0.680 191 A C 0.956 178.529 177.584 -0.019 0.000 0.505 191 A CA 2.056 54.078 52.037 -0.024 0.000 0.541 191 A CB -0.976 18.007 19.000 -0.029 0.000 3.848 191 A HN 1.258 nan 8.150 nan 0.000 0.550 192 D N -0.492 119.902 120.400 -0.010 0.000 5.445 192 D HA -0.303 4.162 4.640 -0.291 0.000 0.419 192 D C 1.466 177.768 176.300 0.004 0.000 1.719 192 D CA 4.999 58.997 54.000 -0.003 0.000 1.134 192 D CB -0.715 40.083 40.800 -0.003 0.000 0.351 192 D HN 1.498 nan 8.370 nan 0.000 0.986 193 G N -1.678 107.123 108.800 0.002 0.000 2.463 193 G HA2 0.512 4.298 3.960 -0.291 0.000 0.211 193 G HA3 0.512 4.298 3.960 -0.291 0.000 0.211 193 G C 0.164 175.078 174.900 0.023 0.000 1.881 193 G CA 0.302 45.415 45.100 0.022 0.000 0.722 193 G HN 0.319 nan 8.290 nan 0.000 0.709 194 I N 1.193 121.753 120.570 -0.016 0.000 2.806 194 I HA 0.264 4.260 4.170 -0.291 0.000 0.272 194 I C 0.489 176.490 176.117 -0.194 0.000 1.558 194 I CA -0.171 61.079 61.300 -0.085 0.000 0.842 194 I CB 1.553 39.574 38.000 0.035 0.000 1.567 194 I HN 0.191 nan 8.210 nan 0.000 0.561 195 L N 1.349 122.458 121.223 -0.189 0.000 1.950 195 L HA 0.111 4.276 4.340 -0.291 0.000 0.210 195 L C 1.096 177.789 176.870 -0.294 0.000 1.079 195 L CA 1.864 56.587 54.840 -0.196 0.000 0.754 195 L CB 0.270 42.249 42.059 -0.133 0.000 0.889 195 L HN 0.374 nan 8.230 nan 0.000 0.433 196 T N 1.348 115.733 114.554 -0.283 0.000 2.771 196 T HA 0.430 4.606 4.350 -0.291 0.000 0.291 196 T C -0.421 174.027 174.700 -0.420 0.000 0.954 196 T CA -0.277 61.635 62.100 -0.315 0.000 1.045 196 T CB 0.552 69.311 68.868 -0.181 0.000 0.917 196 T HN 0.027 nan 8.240 nan 0.000 0.484 197 L N 2.821 123.714 121.223 -0.549 0.000 2.296 197 L HA 0.552 4.717 4.340 -0.291 0.000 0.286 197 L C 0.445 177.182 176.870 -0.221 0.000 1.023 197 L CA -0.626 53.867 54.840 -0.579 0.000 0.812 197 L CB 1.769 43.217 42.059 -1.019 0.000 1.223 197 L HN 0.513 nan 8.230 nan 0.000 0.421 198 S N 1.969 117.736 115.700 0.112 0.000 2.475 198 S HA 0.500 4.795 4.470 -0.291 0.000 0.298 198 S C -0.974 173.963 174.600 0.562 0.000 1.119 198 S CA -0.457 57.977 58.200 0.390 0.000 1.085 198 S CB 1.245 64.702 63.200 0.427 0.000 1.028 198 S HN 0.701 nan 8.310 nan 0.000 0.489 199 c N 5.887 124.795 118.600 0.514 0.000 2.346 199 c HA 0.642 5.038 4.570 -0.291 0.000 0.326 199 c C -0.425 173.760 174.090 0.158 0.000 1.224 199 c CA -0.585 55.874 56.329 0.217 0.000 1.408 199 c CB -0.224 42.169 42.510 -0.195 0.000 2.089 199 c HN 0.997 nan 8.230 nan 0.000 0.456 200 R N 3.673 124.240 120.500 0.112 0.000 2.393 200 R HA 0.677 4.842 4.340 -0.291 0.000 0.315 200 R C -0.547 175.708 176.300 -0.075 0.000 0.952 200 R CA -0.166 55.946 56.100 0.020 0.000 0.842 200 R CB 1.748 32.102 30.300 0.090 0.000 1.163 200 R HN 0.804 nan 8.270 nan 0.000 0.450 201 A N 3.930 126.633 122.820 -0.195 0.000 2.260 201 A HA 0.343 4.489 4.320 -0.291 0.000 0.314 201 A C -0.808 176.721 177.584 -0.093 0.000 1.257 201 A CA -0.510 51.472 52.037 -0.091 0.000 0.871 201 A CB 0.403 19.302 19.000 -0.169 0.000 1.166 201 A HN 0.731 nan 8.150 nan 0.000 0.522 202 H N 1.374 120.454 119.070 0.017 0.000 2.504 202 H HA 0.425 4.807 4.556 -0.291 0.000 0.322 202 H C 0.982 176.368 175.328 0.098 0.000 1.055 202 H CA 0.613 56.701 56.048 0.067 0.000 1.231 202 H CB 1.599 31.400 29.762 0.064 0.000 1.417 202 H HN 1.253 nan 8.280 nan 0.000 0.472 203 G N 3.708 112.569 108.800 0.102 0.000 2.248 203 G HA2 -0.244 3.541 3.960 -0.291 0.000 0.263 203 G HA3 -0.244 3.541 3.960 -0.291 0.000 0.263 203 G C -0.147 174.795 174.900 0.069 0.000 1.082 203 G CA 0.204 45.324 45.100 0.033 0.000 0.863 203 G HN 0.569 nan 8.290 nan 0.000 0.495 204 F N -1.288 118.700 119.950 0.063 0.000 2.399 204 F HA 0.884 5.237 4.527 -0.290 0.000 0.328 204 F C -0.120 175.843 175.800 0.272 0.000 1.084 204 F CA -2.517 55.489 58.000 0.011 0.000 1.053 204 F CB 1.176 39.964 39.000 -0.353 0.000 1.209 204 F HN 0.181 nan 8.300 nan 0.000 0.502 205 Y N 2.612 123.152 120.300 0.399 0.000 2.482 205 Y HA 0.452 4.826 4.550 -0.293 0.000 0.334 205 Y C -2.801 173.406 175.900 0.511 0.000 1.091 205 Y CA -2.323 56.045 58.100 0.447 0.000 1.027 205 Y CB 2.358 40.985 38.460 0.278 0.000 1.306 205 Y HN 0.517 nan 8.280 nan 0.000 0.446 206 P HA 0.163 nan 4.420 nan 0.000 0.293 206 P C 0.141 177.398 177.300 -0.072 0.000 1.298 206 P CA 0.066 62.761 63.100 -0.675 0.000 0.757 206 P CB 1.109 32.518 31.700 -0.486 0.000 1.262 207 R N -0.551 119.761 120.500 -0.314 0.000 2.075 207 R HA 0.031 4.196 4.340 -0.291 0.000 0.232 207 R C -1.125 175.162 176.300 -0.022 0.000 1.126 207 R CA 0.880 56.752 56.100 -0.380 0.000 0.963 207 R CB -1.689 28.160 30.300 -0.751 0.000 0.858 207 R HN 0.504 nan 8.270 nan 0.000 0.435 208 P HA 0.045 nan 4.420 nan 0.000 0.266 208 P C -0.764 176.564 177.300 0.047 0.000 1.195 208 P CA 0.850 63.937 63.100 -0.022 0.000 0.768 208 P CB 0.704 32.362 31.700 -0.069 0.000 0.838 209 I N 1.446 122.006 120.570 -0.017 0.000 2.800 209 I HA 0.269 4.265 4.170 -0.291 0.000 0.294 209 I C -1.712 174.347 176.117 -0.097 0.000 1.538 209 I CA -0.898 60.345 61.300 -0.094 0.000 1.010 209 I CB 1.957 39.712 38.000 -0.408 0.000 1.381 209 I HN -0.093 nan 8.210 nan 0.000 0.462 210 V N 7.117 126.971 119.914 -0.100 0.000 2.376 210 V HA 0.461 4.406 4.120 -0.291 0.000 0.287 210 V C -0.636 175.393 176.094 -0.109 0.000 1.015 210 V CA -0.594 61.656 62.300 -0.082 0.000 0.834 210 V CB 1.567 33.358 31.823 -0.054 0.000 1.001 210 V HN 0.394 nan 8.190 nan 0.000 0.428 211 V N 4.516 124.359 119.914 -0.118 0.000 2.384 211 V HA 0.749 4.694 4.120 -0.291 0.000 0.287 211 V C 0.101 176.117 176.094 -0.130 0.000 1.020 211 V CA -0.259 61.950 62.300 -0.152 0.000 0.850 211 V CB 1.662 33.378 31.823 -0.178 0.000 0.987 211 V HN 0.979 nan 8.190 nan 0.000 0.436 212 S N 2.615 118.221 115.700 -0.156 0.000 2.569 212 S HA 0.750 5.046 4.470 -0.291 0.000 0.280 212 S C -1.443 173.069 174.600 -0.147 0.000 1.111 212 S CA -0.931 57.219 58.200 -0.082 0.000 0.887 212 S CB 1.441 64.635 63.200 -0.011 0.000 1.095 212 S HN 0.528 nan 8.310 nan 0.000 0.476 213 W N 1.012 122.343 121.300 0.052 0.000 2.438 213 W HA 0.658 5.143 4.660 -0.292 0.000 0.324 213 W C -0.682 175.896 176.519 0.098 0.000 1.119 213 W CA -0.807 56.600 57.345 0.103 0.000 1.221 213 W CB 1.263 30.799 29.460 0.127 0.000 1.253 213 W HN 0.451 nan 8.180 nan 0.000 0.555 214 L N 3.964 125.438 121.223 0.417 0.000 2.342 214 L HA 0.374 4.540 4.340 -0.291 0.000 0.276 214 L C -0.032 176.904 176.870 0.109 0.000 0.997 214 L CA -0.999 53.964 54.840 0.205 0.000 0.838 214 L CB 1.215 43.343 42.059 0.115 0.000 1.224 214 L HN 0.311 nan 8.230 nan 0.000 0.416 215 K N 3.918 124.282 120.400 -0.060 0.000 2.285 215 K HA 0.081 4.226 4.320 -0.291 0.000 0.286 215 K C -0.404 176.075 176.600 -0.201 0.000 1.072 215 K CA -0.415 55.634 56.287 -0.396 0.000 0.913 215 K CB 0.578 32.781 32.500 -0.495 0.000 1.067 215 K HN 0.525 nan 8.250 nan 0.000 0.479 216 D N 4.049 124.340 120.400 -0.182 0.000 2.779 216 D HA -0.220 4.246 4.640 -0.291 0.000 0.223 216 D C 0.824 177.097 176.300 -0.045 0.000 1.227 216 D CA 1.671 55.619 54.000 -0.086 0.000 0.653 216 D CB -0.850 39.901 40.800 -0.082 0.000 0.973 216 D HN 1.084 nan 8.370 nan 0.000 0.402 217 G N -0.922 107.865 108.800 -0.022 0.000 2.234 217 G HA2 -0.247 3.538 3.960 -0.291 0.000 0.260 217 G HA3 -0.247 3.538 3.960 -0.291 0.000 0.260 217 G C 0.467 175.369 174.900 0.003 0.000 0.987 217 G CA 0.660 45.759 45.100 -0.003 0.000 0.625 217 G HN 1.154 nan 8.290 nan 0.000 0.532 218 A N 0.559 123.375 122.820 -0.008 0.000 2.276 218 A HA 0.686 4.832 4.320 -0.291 0.000 0.300 218 A C 0.535 178.138 177.584 0.032 0.000 1.235 218 A CA 0.064 52.103 52.037 0.003 0.000 0.867 218 A CB 1.136 20.130 19.000 -0.012 0.000 1.137 218 A HN 1.150 nan 8.150 nan 0.000 0.527 219 V N 5.056 124.994 119.914 0.040 0.000 2.409 219 V HA 0.061 4.006 4.120 -0.291 0.000 0.270 219 V C 0.453 176.587 176.094 0.067 0.000 1.019 219 V CA 0.147 62.485 62.300 0.063 0.000 1.066 219 V CB -0.375 31.474 31.823 0.043 0.000 1.021 219 V HN 0.719 nan 8.190 nan 0.000 0.476 220 R N 4.527 125.090 120.500 0.105 0.000 2.825 220 R HA 0.304 4.469 4.340 -0.291 0.000 0.261 220 R C 1.183 177.542 176.300 0.098 0.000 1.341 220 R CA 0.126 56.283 56.100 0.094 0.000 1.353 220 R CB 0.699 31.068 30.300 0.116 0.000 1.191 220 R HN 0.812 nan 8.270 nan 0.000 0.590 221 G N 1.671 110.511 108.800 0.066 0.000 2.490 221 G HA2 -0.160 3.626 3.960 -0.291 0.000 0.211 221 G HA3 -0.160 3.626 3.960 -0.291 0.000 0.211 221 G C 0.419 175.337 174.900 0.030 0.000 1.159 221 G CA -0.182 44.950 45.100 0.053 0.000 0.819 221 G HN 0.445 nan 8.290 nan 0.000 0.539 222 Q N 0.564 120.377 119.800 0.021 0.000 2.780 222 Q HA 0.534 4.699 4.340 -0.291 0.000 0.234 222 Q C -0.310 175.694 176.000 0.007 0.000 1.355 222 Q CA 0.884 56.693 55.803 0.009 0.000 0.919 222 Q CB 0.598 29.340 28.738 0.006 0.000 1.645 222 Q HN 0.369 nan 8.270 nan 0.000 0.568 223 D N 0.209 120.609 120.400 0.000 0.000 3.320 223 D HA 0.003 4.468 4.640 -0.291 0.000 0.607 223 D C -0.581 175.704 176.300 -0.026 0.000 0.353 223 D CA 0.521 54.516 54.000 -0.010 0.000 1.055 223 D CB -0.804 40.003 40.800 0.012 0.000 1.333 223 D HN 0.580 nan 8.370 nan 0.000 0.266 224 A N 0.811 123.635 122.820 0.006 0.000 2.511 224 A HA 0.483 4.629 4.320 -0.291 0.000 0.242 224 A C 0.044 177.599 177.584 -0.048 0.000 1.069 224 A CA 0.707 52.750 52.037 0.010 0.000 0.763 224 A CB 0.689 19.740 19.000 0.084 0.000 1.001 224 A HN 0.138 nan 8.150 nan 0.000 0.498 225 Q N 1.155 120.889 119.800 -0.110 0.000 2.293 225 Q HA 0.559 4.725 4.340 -0.291 0.000 0.261 225 Q C -0.410 175.440 176.000 -0.250 0.000 0.960 225 Q CA 0.045 55.747 55.803 -0.170 0.000 0.882 225 Q CB 1.612 30.223 28.738 -0.212 0.000 1.275 225 Q HN 0.782 nan 8.270 nan 0.000 0.445 226 S N 1.516 117.096 115.700 -0.200 0.000 2.532 226 S HA 0.718 5.013 4.470 -0.291 0.000 0.301 226 S C 0.587 175.074 174.600 -0.189 0.000 1.083 226 S CA -0.166 57.911 58.200 -0.205 0.000 1.025 226 S CB 1.173 64.326 63.200 -0.078 0.000 1.056 226 S HN 0.802 nan 8.310 nan 0.000 0.494 227 G N 1.473 110.184 108.800 -0.148 0.000 2.880 227 G HA2 0.468 4.253 3.960 -0.291 0.000 0.209 227 G HA3 0.468 4.253 3.960 -0.291 0.000 0.209 227 G C 0.947 175.947 174.900 0.166 0.000 1.157 227 G CA 0.339 45.529 45.100 0.151 0.000 0.779 227 G HN 1.547 nan 8.290 nan 0.000 0.539 228 G N -0.188 108.674 108.800 0.104 0.000 2.642 228 G HA2 -0.216 3.570 3.960 -0.291 0.000 0.231 228 G HA3 -0.216 3.570 3.960 -0.291 0.000 0.231 228 G C -0.337 174.659 174.900 0.161 0.000 1.338 228 G CA -0.198 44.963 45.100 0.102 0.000 0.883 228 G HN 0.563 nan 8.290 nan 0.000 0.570 229 I N 1.015 121.672 120.570 0.146 0.000 2.339 229 I HA 0.529 4.524 4.170 -0.291 0.000 0.290 229 I C 0.725 176.964 176.117 0.204 0.000 0.994 229 I CA -0.914 60.506 61.300 0.201 0.000 1.191 229 I CB 1.474 39.566 38.000 0.153 0.000 1.343 229 I HN 0.739 nan 8.210 nan 0.000 0.458 230 V N 4.837 124.903 119.914 0.254 0.000 2.864 230 V HA 0.744 4.689 4.120 -0.291 0.000 0.314 230 V C -2.723 173.493 176.094 0.203 0.000 1.073 230 V CA -2.413 60.008 62.300 0.201 0.000 0.956 230 V CB 1.700 33.604 31.823 0.136 0.000 1.023 230 V HN 0.467 nan 8.190 nan 0.000 0.435 231 P HA 0.358 nan 4.420 nan 0.000 0.284 231 P C -0.868 176.347 177.300 -0.141 0.000 1.253 231 P CA -0.235 62.818 63.100 -0.078 0.000 0.800 231 P CB 0.880 32.547 31.700 -0.054 0.000 0.961 232 N N 0.889 119.452 118.700 -0.228 0.000 2.413 232 N HA 0.146 4.712 4.740 -0.291 0.000 0.266 232 N C 1.788 177.199 175.510 -0.164 0.000 1.238 232 N CA -0.244 52.702 53.050 -0.174 0.000 0.972 232 N CB 0.174 38.569 38.487 -0.154 0.000 1.210 232 N HN 0.488 nan 8.380 nan 0.000 0.547 233 G N -0.107 108.618 108.800 -0.124 0.000 2.422 233 G HA2 -0.211 3.574 3.960 -0.291 0.000 0.218 233 G HA3 -0.211 3.574 3.960 -0.291 0.000 0.218 233 G C 0.670 175.504 174.900 -0.110 0.000 1.140 233 G CA 0.659 45.695 45.100 -0.107 0.000 0.775 233 G HN 0.703 nan 8.290 nan 0.000 0.545 234 D N -0.425 119.908 120.400 -0.112 0.000 2.319 234 D HA 0.221 4.687 4.640 -0.291 0.000 0.230 234 D C 1.629 177.859 176.300 -0.117 0.000 1.094 234 D CA 0.518 54.458 54.000 -0.100 0.000 0.856 234 D CB -0.467 40.285 40.800 -0.079 0.000 0.915 234 D HN 0.468 nan 8.370 nan 0.000 0.517 235 G N 0.076 108.781 108.800 -0.159 0.000 2.175 235 G HA2 -0.284 3.501 3.960 -0.291 0.000 0.244 235 G HA3 -0.284 3.501 3.960 -0.291 0.000 0.244 235 G C 0.556 175.307 174.900 -0.248 0.000 0.982 235 G CA 0.581 45.579 45.100 -0.170 0.000 0.641 235 G HN 0.797 nan 8.290 nan 0.000 0.527 236 T N -2.040 112.356 114.554 -0.264 0.000 2.849 236 T HA 0.735 4.910 4.350 -0.291 0.000 0.276 236 T C 0.061 174.390 174.700 -0.618 0.000 0.971 236 T CA -0.458 61.501 62.100 -0.235 0.000 0.949 236 T CB 1.913 70.723 68.868 -0.096 0.000 1.093 236 T HN 0.384 nan 8.240 nan 0.000 0.545 237 Y N -1.431 118.600 120.300 -0.448 0.000 2.630 237 Y HA 0.647 5.020 4.550 -0.295 0.000 0.337 237 Y C 0.056 175.391 175.900 -0.940 0.000 1.051 237 Y CA -0.928 56.763 58.100 -0.683 0.000 1.121 237 Y CB 2.116 40.140 38.460 -0.728 0.000 1.299 237 Y HN 1.019 nan 8.280 nan 0.000 0.498 238 H N -0.725 118.129 119.070 -0.361 0.000 2.930 238 H HA 0.652 5.033 4.556 -0.291 0.000 0.371 238 H C -1.499 173.978 175.328 0.248 0.000 1.169 238 H CA -0.364 55.647 56.048 -0.062 0.000 1.157 238 H CB 2.245 31.937 29.762 -0.117 0.000 1.789 238 H HN 0.607 nan 8.280 nan 0.000 0.547 239 T N 4.424 118.967 114.554 -0.018 0.000 3.012 239 T HA 0.332 4.507 4.350 -0.291 0.000 0.330 239 T C -2.040 172.734 174.700 0.123 0.000 1.321 239 T CA -0.721 61.496 62.100 0.194 0.000 1.067 239 T CB 0.483 69.485 68.868 0.224 0.000 1.235 239 T HN 0.553 nan 8.240 nan 0.000 0.479 240 W N 4.092 125.395 121.300 0.005 0.000 2.785 240 W HA 0.786 5.270 4.660 -0.293 0.000 0.333 240 W C -2.262 174.295 176.519 0.065 0.000 1.062 240 W CA -1.300 56.058 57.345 0.021 0.000 1.233 240 W CB 0.019 29.529 29.460 0.084 0.000 1.413 240 W HN 0.464 nan 8.180 nan 0.000 0.489 241 V N 3.814 123.758 119.914 0.050 0.000 2.588 241 V HA 0.548 4.494 4.120 -0.291 0.000 0.304 241 V C 0.210 176.397 176.094 0.155 0.000 1.042 241 V CA -0.521 61.765 62.300 -0.024 0.000 0.877 241 V CB 1.672 33.526 31.823 0.052 0.000 0.996 241 V HN 0.655 nan 8.190 nan 0.000 0.425 242 T N 2.730 117.232 114.554 -0.087 0.000 2.940 242 T HA 0.863 5.038 4.350 -0.291 0.000 0.288 242 T C -0.659 173.920 174.700 -0.201 0.000 1.033 242 T CA -0.706 61.335 62.100 -0.099 0.000 1.033 242 T CB 2.344 71.049 68.868 -0.271 0.000 1.079 242 T HN 0.577 nan 8.240 nan 0.000 0.496 243 I N 0.592 120.882 120.570 -0.467 0.000 2.752 243 I HA 0.374 4.369 4.170 -0.291 0.000 0.295 243 I C -1.643 174.168 176.117 -0.511 0.000 1.219 243 I CA -0.893 60.106 61.300 -0.502 0.000 1.030 243 I CB 2.243 39.810 38.000 -0.723 0.000 1.259 243 I HN 0.657 nan 8.210 nan 0.000 0.423 244 D N 6.521 126.719 120.400 -0.338 0.000 2.198 244 D HA 0.664 5.129 4.640 -0.291 0.000 0.245 244 D C -0.556 175.572 176.300 -0.287 0.000 1.079 244 D CA 0.105 53.932 54.000 -0.288 0.000 0.854 244 D CB 2.012 42.710 40.800 -0.171 0.000 1.148 244 D HN 0.608 nan 8.370 nan 0.000 0.456 245 A N 2.459 125.084 122.820 -0.325 0.000 2.454 245 A HA 0.468 4.614 4.320 -0.291 0.000 0.302 245 A C -0.515 176.994 177.584 -0.124 0.000 1.079 245 A CA -0.801 51.087 52.037 -0.248 0.000 0.731 245 A CB 1.205 19.865 19.000 -0.566 0.000 1.299 245 A HN 0.459 nan 8.150 nan 0.000 0.413 246 Q N 1.156 120.941 119.800 -0.026 0.000 2.332 246 Q HA 0.311 4.477 4.340 -0.291 0.000 0.263 246 Q C -2.309 173.682 176.000 -0.016 0.000 0.979 246 Q CA -1.437 54.357 55.803 -0.015 0.000 0.885 246 Q CB 0.096 28.844 28.738 0.016 0.000 1.218 246 Q HN 0.382 nan 8.270 nan 0.000 0.405 247 P HA -0.009 nan 4.420 nan 0.000 0.267 247 P C 0.494 177.805 177.300 0.017 0.000 1.209 247 P CA 0.830 63.921 63.100 -0.015 0.000 0.763 247 P CB 0.519 32.209 31.700 -0.018 0.000 0.816 248 G N 3.107 111.931 108.800 0.039 0.000 2.176 248 G HA2 -0.216 3.570 3.960 -0.291 0.000 0.232 248 G HA3 -0.216 3.570 3.960 -0.291 0.000 0.232 248 G C 0.600 175.550 174.900 0.083 0.000 0.986 248 G CA -0.143 44.992 45.100 0.059 0.000 0.643 248 G HN 0.454 nan 8.290 nan 0.000 0.522 249 D N 0.772 121.233 120.400 0.102 0.000 2.324 249 D HA 0.312 4.777 4.640 -0.291 0.000 0.235 249 D C 2.185 178.645 176.300 0.266 0.000 1.095 249 D CA 1.044 55.147 54.000 0.171 0.000 0.871 249 D CB -0.471 40.466 40.800 0.228 0.000 0.906 249 D HN 0.464 nan 8.370 nan 0.000 0.522 250 G N 0.972 109.902 108.800 0.217 0.000 2.476 250 G HA2 -0.289 3.496 3.960 -0.291 0.000 0.218 250 G HA3 -0.289 3.496 3.960 -0.291 0.000 0.218 250 G C 1.287 176.386 174.900 0.332 0.000 1.164 250 G CA 0.629 45.910 45.100 0.301 0.000 0.768 250 G HN 0.187 nan 8.290 nan 0.000 0.560 251 D N 0.387 120.920 120.400 0.222 0.000 2.263 251 D HA -0.034 4.431 4.640 -0.291 0.000 0.208 251 D C 2.301 178.695 176.300 0.157 0.000 0.971 251 D CA 0.702 54.801 54.000 0.166 0.000 0.867 251 D CB -0.085 40.772 40.800 0.095 0.000 0.929 251 D HN 0.342 nan 8.370 nan 0.000 0.492 252 K N -0.696 119.797 120.400 0.156 0.000 2.366 252 K HA -0.028 4.117 4.320 -0.291 0.000 0.198 252 K C 0.012 176.586 176.600 -0.043 0.000 1.044 252 K CA 0.327 56.616 56.287 0.004 0.000 0.973 252 K CB 0.220 32.636 32.500 -0.139 0.000 0.767 252 K HN 0.192 nan 8.250 nan 0.000 0.475 253 Y N 0.933 121.324 120.300 0.152 0.000 2.361 253 Y HA 0.233 4.608 4.550 -0.291 0.000 0.332 253 Y C 0.005 176.139 175.900 0.391 0.000 1.101 253 Y CA -0.579 57.670 58.100 0.249 0.000 1.137 253 Y CB 1.488 40.031 38.460 0.138 0.000 1.207 253 Y HN -0.094 nan 8.280 nan 0.000 0.463 254 Q N 2.411 122.553 119.800 0.570 0.000 2.305 254 Q HA 0.490 4.655 4.340 -0.291 0.000 0.271 254 Q C -1.706 174.404 176.000 0.184 0.000 1.046 254 Q CA -0.764 55.257 55.803 0.363 0.000 0.798 254 Q CB 1.934 30.780 28.738 0.180 0.000 1.286 254 Q HN 0.883 nan 8.270 nan 0.000 0.435 255 c N 4.257 122.757 118.600 -0.166 0.000 2.369 255 c HA 0.587 4.983 4.570 -0.291 0.000 0.358 255 c C -0.421 173.558 174.090 -0.184 0.000 1.274 255 c CA -0.316 55.650 56.329 -0.605 0.000 1.935 255 c CB 0.352 42.343 42.510 -0.864 0.000 2.431 255 c HN 0.857 nan 8.230 nan 0.000 0.545 256 R N 4.831 125.216 120.500 -0.191 0.000 2.343 256 R HA 0.632 4.797 4.340 -0.291 0.000 0.320 256 R C -1.663 174.591 176.300 -0.078 0.000 0.956 256 R CA -0.325 55.732 56.100 -0.071 0.000 0.836 256 R CB 1.583 31.853 30.300 -0.051 0.000 1.151 256 R HN 0.672 nan 8.270 nan 0.000 0.450 257 V N 4.813 124.720 119.914 -0.011 0.000 2.326 257 V HA 0.272 4.217 4.120 -0.291 0.000 0.281 257 V C -0.420 175.667 176.094 -0.012 0.000 1.015 257 V CA -0.709 61.568 62.300 -0.037 0.000 0.823 257 V CB 1.485 33.306 31.823 -0.004 0.000 1.009 257 V HN 0.733 nan 8.190 nan 0.000 0.436 258 E N 4.502 124.681 120.200 -0.035 0.000 2.146 258 E HA 0.527 4.702 4.350 -0.291 0.000 0.282 258 E C -0.676 175.936 176.600 0.021 0.000 0.989 258 E CA -0.340 56.053 56.400 -0.011 0.000 0.799 258 E CB 1.347 31.030 29.700 -0.029 0.000 1.088 258 E HN 0.713 nan 8.360 nan 0.000 0.397 259 H N 1.214 120.238 119.070 -0.077 0.000 3.079 259 H HA 0.258 4.638 4.556 -0.292 0.000 0.356 259 H C -0.181 175.131 175.328 -0.027 0.000 1.221 259 H CA -0.219 55.781 56.048 -0.080 0.000 1.185 259 H CB 1.822 31.515 29.762 -0.116 0.000 1.882 259 H HN 0.554 nan 8.280 nan 0.000 0.543 260 A N 2.310 124.706 122.820 -0.707 0.000 2.070 260 A HA -0.154 3.992 4.320 -0.291 0.000 0.220 260 A C 1.931 179.410 177.584 -0.175 0.000 1.159 260 A CA 1.959 53.766 52.037 -0.383 0.000 0.656 260 A CB -0.534 18.245 19.000 -0.368 0.000 0.800 260 A HN 0.636 nan 8.150 nan 0.000 0.453 261 S N -1.279 114.392 115.700 -0.048 0.000 2.558 261 S HA 0.333 4.628 4.470 -0.291 0.000 0.217 261 S C 0.357 175.047 174.600 0.150 0.000 0.975 261 S CA -0.200 58.103 58.200 0.172 0.000 0.912 261 S CB -0.325 63.102 63.200 0.378 0.000 0.776 261 S HN 0.329 nan 8.310 nan 0.000 0.526 262 L N 2.077 123.377 121.223 0.128 0.000 2.287 262 L HA 0.427 4.593 4.340 -0.291 0.000 0.287 262 L C -1.811 175.085 176.870 0.043 0.000 1.022 262 L CA -2.167 52.728 54.840 0.092 0.000 0.814 262 L CB 1.878 44.001 42.059 0.106 0.000 1.217 262 L HN -0.020 nan 8.230 nan 0.000 0.420 263 P HA -0.058 nan 4.420 nan 0.000 0.218 263 P C -0.431 176.873 177.300 0.007 0.000 1.152 263 P CA 0.979 64.087 63.100 0.014 0.000 0.826 263 P CB 0.281 31.990 31.700 0.015 0.000 0.790 264 Q N 0.103 119.908 119.800 0.009 0.000 2.274 264 Q HA 0.451 4.617 4.340 -0.291 0.000 0.260 264 Q C -2.646 173.357 176.000 0.004 0.000 0.974 264 Q CA -2.967 52.836 55.803 -0.000 0.000 0.876 264 Q CB -0.241 28.492 28.738 -0.008 0.000 1.297 264 Q HN 0.037 nan 8.270 nan 0.000 0.446 265 P HA 0.005 nan 4.420 nan 0.000 0.265 265 P C -0.006 177.291 177.300 -0.005 0.000 1.187 265 P CA 0.355 63.457 63.100 0.003 0.000 0.766 265 P CB 0.323 32.018 31.700 -0.009 0.000 0.820 266 G N 2.536 111.352 108.800 0.028 0.000 2.395 266 G HA2 0.542 4.327 3.960 -0.291 0.000 0.283 266 G HA3 0.542 4.327 3.960 -0.291 0.000 0.283 266 G C -1.065 173.791 174.900 -0.074 0.000 1.178 266 G CA -0.515 44.582 45.100 -0.005 0.000 0.837 266 G HN 0.393 nan 8.290 nan 0.000 0.518 267 L N 1.538 122.539 121.223 -0.369 0.000 2.376 267 L HA 0.457 4.622 4.340 -0.291 0.000 0.275 267 L C -1.271 175.289 176.870 -0.516 0.000 0.987 267 L CA -0.795 53.884 54.840 -0.269 0.000 0.828 267 L CB 1.797 43.764 42.059 -0.154 0.000 1.249 267 L HN 0.485 nan 8.230 nan 0.000 0.409 268 Y N 0.607 120.904 120.300 -0.004 0.000 2.477 268 Y HA 0.583 4.959 4.550 -0.290 0.000 0.347 268 Y C 0.147 176.116 175.900 0.115 0.000 0.981 268 Y CA -0.590 57.536 58.100 0.044 0.000 1.033 268 Y CB 2.612 41.085 38.460 0.022 0.000 1.245 268 Y HN 0.464 nan 8.280 nan 0.000 0.455 269 S N 1.319 117.209 115.700 0.317 0.000 2.689 269 S HA 0.336 4.632 4.470 -0.291 0.000 0.306 269 S C -1.540 173.331 174.600 0.452 0.000 1.104 269 S CA -0.930 57.483 58.200 0.354 0.000 0.973 269 S CB 1.483 64.821 63.200 0.230 0.000 1.121 269 S HN 0.746 nan 8.310 nan 0.000 0.523 270 W N 3.157 124.603 121.300 0.243 0.000 2.316 270 W HA 0.292 4.777 4.660 -0.291 0.000 0.311 270 W C -0.013 176.574 176.519 0.114 0.000 1.217 270 W CA -0.774 56.679 57.345 0.180 0.000 1.199 270 W CB 0.538 30.077 29.460 0.132 0.000 1.202 270 W HN 0.637 nan 8.180 nan 0.000 0.528 271 R N 0.000 120.137 120.500 -0.605 0.000 2.786 271 R HA 0.000 4.165 4.340 -0.291 0.000 0.208 271 R CA 0.000 55.684 56.100 -0.693 0.000 0.921 271 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535