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 2w8s_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRKNVLLIVV DQWRADFIPH LMRAEGREPF LKTPNLDRLC REGLTFRNHV DATA SEQUENCE TTCVPCGPAR ASLLTGLYLM NHRAVQNTVP LDQRHLNLGK ALRAIGYDPA DATA SEQUENCE LIGYTTTTPD PRTTSARDPR FTVLGDIMDG FRSVGAFEPN MEGYFGWVAQ DATA SEQUENCE NGFELPENRE DIWLPEGEHS VPGATDKPSR IPKEFSDSTF FTERALTYLK DATA SEQUENCE GRDGKPFFLH LGYYRPHPPF VASAPYHAMY KAEDMPAPIR AENPDAEAAQ DATA SEQUENCE HPLMKHYIDH IRRGSFFHGA EGSGATLDEG EIRQMRATYC GLITEIDDCL DATA SEQUENCE GRVFAYLDET GQWDDTLIIF TSDHGEQLGD HHLLGKIGYN AESFRIPLVI DATA SEQUENCE KDAGQNRHAG QIEEGFSESI DVMPTILEWL GGETPRACDG RSLLPFLAEG DATA SEQUENCE KPSDWRTELH YEFDFRDVFY DQPQNSVQLS QDDCSLCVIE DENYKYVHFA DATA SEQUENCE ALPPLFFDLK ADPHEFSNLA GDPAYAALVR DYAQKALSWR LSHADRTLTH DATA SEQUENCE YRSSPQGLTT RNH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 R N 1.769 122.269 120.500 -0.000 0.000 2.338 3 R HA 0.663 4.985 4.340 -0.029 0.000 0.317 3 R C -1.435 174.888 176.300 0.038 0.000 0.968 3 R CA -0.308 55.806 56.100 0.025 0.000 0.849 3 R CB 0.689 31.010 30.300 0.034 0.000 1.128 3 R HN 0.122 nan 8.270 nan 0.000 0.448 4 K N 3.542 123.996 120.400 0.089 0.000 2.604 4 K HA 0.332 4.635 4.320 -0.029 0.000 0.247 4 K C -1.251 175.483 176.600 0.223 0.000 0.956 4 K CA -0.822 55.560 56.287 0.159 0.000 0.896 4 K CB 1.418 33.933 32.500 0.025 0.000 1.131 4 K HN 0.547 nan 8.250 nan 0.000 0.440 5 N N 1.645 120.371 118.700 0.045 0.000 2.405 5 N HA 0.385 5.107 4.740 -0.029 0.000 0.299 5 N C -0.971 174.349 175.510 -0.316 0.000 1.075 5 N CA -0.545 52.266 53.050 -0.398 0.000 0.884 5 N CB 2.213 40.029 38.487 -1.119 0.000 1.194 5 N HN 0.079 nan 8.380 nan 0.000 0.491 6 V N 2.227 121.969 119.914 -0.286 0.000 2.487 6 V HA 0.380 4.482 4.120 -0.029 0.000 0.298 6 V C -0.529 175.472 176.094 -0.155 0.000 1.028 6 V CA -0.829 61.340 62.300 -0.218 0.000 0.860 6 V CB 1.711 33.521 31.823 -0.020 0.000 0.991 6 V HN 0.455 nan 8.190 nan 0.000 0.427 7 L N 6.602 127.737 121.223 -0.146 0.000 2.319 7 L HA 0.683 5.005 4.340 -0.029 0.000 0.281 7 L C -0.945 175.805 176.870 -0.200 0.000 1.005 7 L CA -0.360 54.428 54.840 -0.087 0.000 0.828 7 L CB 1.426 43.534 42.059 0.081 0.000 1.227 7 L HN 0.632 nan 8.230 nan 0.000 0.415 8 L N 6.919 127.959 121.223 -0.306 0.000 2.276 8 L HA 0.588 4.911 4.340 -0.029 0.000 0.286 8 L C -0.916 175.751 176.870 -0.338 0.000 1.024 8 L CA -0.002 54.677 54.840 -0.268 0.000 0.826 8 L CB 0.737 42.682 42.059 -0.190 0.000 1.211 8 L HN 0.553 nan 8.230 nan 0.000 0.422 9 I N 5.924 126.342 120.570 -0.253 0.000 2.315 9 I HA 0.373 4.526 4.170 -0.029 0.000 0.291 9 I C -0.608 175.252 176.117 -0.429 0.000 1.006 9 I CA -0.617 60.532 61.300 -0.253 0.000 1.265 9 I CB 1.430 39.433 38.000 0.005 0.000 1.387 9 I HN 0.263 nan 8.210 nan 0.000 0.475 10 V N 7.405 127.014 119.914 -0.507 0.000 2.349 10 V HA 0.283 4.385 4.120 -0.029 0.000 0.284 10 V C 0.264 176.129 176.094 -0.382 0.000 1.014 10 V CA -0.706 61.287 62.300 -0.513 0.000 0.826 10 V CB 1.435 32.918 31.823 -0.567 0.000 1.009 10 V HN 0.575 nan 8.190 nan 0.000 0.431 11 V N 0.845 120.546 119.914 -0.356 0.000 3.403 11 V HA 0.707 4.809 4.120 -0.029 0.000 0.305 11 V C -0.403 175.592 176.094 -0.165 0.000 1.060 11 V CA -0.406 61.808 62.300 -0.144 0.000 1.053 11 V CB 1.916 33.742 31.823 0.006 0.000 1.198 11 V HN 0.734 nan 8.190 nan 0.000 0.447 12 D N 0.060 120.418 120.400 -0.070 0.000 2.629 12 D HA 0.315 4.937 4.640 -0.029 0.000 0.250 12 D C -0.014 176.214 176.300 -0.120 0.000 1.126 12 D CA -0.203 53.726 54.000 -0.119 0.000 0.852 12 D CB 1.850 42.712 40.800 0.104 0.000 1.335 12 D HN 0.858 nan 8.370 nan 0.000 0.518 13 Q N 1.446 121.045 119.800 -0.335 0.000 2.503 13 Q HA -0.179 4.144 4.340 -0.029 0.000 0.267 13 Q C -1.126 174.946 176.000 0.119 0.000 1.030 13 Q CA 0.573 56.344 55.803 -0.054 0.000 1.041 13 Q CB -0.713 28.080 28.738 0.093 0.000 1.406 13 Q HN 0.502 nan 8.270 nan 0.000 0.524 14 W N 2.135 123.356 121.300 -0.133 0.000 2.311 14 W HA 0.424 5.067 4.660 -0.029 0.000 0.317 14 W C -0.143 176.367 176.519 -0.014 0.000 1.065 14 W CA -0.738 56.552 57.345 -0.091 0.000 1.364 14 W CB 0.137 29.519 29.460 -0.130 0.000 1.233 14 W HN 0.092 nan 8.180 nan 0.000 0.409 15 R N 3.143 123.867 120.500 0.373 0.000 2.734 15 R HA 0.173 4.495 4.340 -0.029 0.000 0.266 15 R C 1.379 177.941 176.300 0.437 0.000 1.044 15 R CA 0.590 56.861 56.100 0.286 0.000 1.128 15 R CB 0.631 31.013 30.300 0.138 0.000 1.010 15 R HN 0.557 nan 8.270 nan 0.000 0.461 16 A N 1.981 124.975 122.820 0.290 0.000 2.066 16 A HA -0.128 4.175 4.320 -0.029 0.000 0.218 16 A C 1.019 178.778 177.584 0.291 0.000 1.157 16 A CA 1.437 53.626 52.037 0.254 0.000 0.670 16 A CB -0.177 18.930 19.000 0.179 0.000 0.804 16 A HN 0.849 nan 8.150 nan 0.000 0.453 17 D N -2.044 118.573 120.400 0.362 0.000 2.358 17 D HA 0.101 4.724 4.640 -0.029 0.000 0.224 17 D C -0.338 176.175 176.300 0.354 0.000 1.123 17 D CA -0.277 53.909 54.000 0.311 0.000 0.833 17 D CB -0.406 40.551 40.800 0.262 0.000 0.946 17 D HN 0.264 nan 8.370 nan 0.000 0.505 18 F N 1.234 121.328 119.950 0.240 0.000 2.848 18 F HA 0.330 4.838 4.527 -0.031 0.000 0.321 18 F C -0.102 175.857 175.800 0.265 0.000 1.281 18 F CA -0.890 57.231 58.000 0.201 0.000 1.209 18 F CB 0.429 39.568 39.000 0.231 0.000 1.152 18 F HN -0.121 nan 8.300 nan 0.000 0.521 19 I N 1.787 122.491 120.570 0.224 0.000 2.466 19 I HA 0.254 4.406 4.170 -0.029 0.000 0.279 19 I C -1.801 174.336 176.117 0.033 0.000 1.033 19 I CA -2.276 59.120 61.300 0.160 0.000 1.123 19 I CB 1.586 39.675 38.000 0.150 0.000 1.237 19 I HN -0.060 nan 8.210 nan 0.000 0.460 20 P HA -0.223 nan 4.420 nan 0.000 0.216 20 P C 1.632 178.928 177.300 -0.005 0.000 1.154 20 P CA 1.638 64.700 63.100 -0.064 0.000 0.865 20 P CB 0.230 31.900 31.700 -0.050 0.000 0.789 21 H N -0.716 118.325 119.070 -0.049 0.000 2.353 21 H HA -0.119 4.418 4.556 -0.031 0.000 0.298 21 H C 1.721 177.030 175.328 -0.032 0.000 1.103 21 H CA 1.540 57.565 56.048 -0.039 0.000 1.293 21 H CB -0.864 28.874 29.762 -0.041 0.000 1.372 21 H HN 0.040 nan 8.280 nan 0.000 0.501 22 L N -0.953 120.273 121.223 0.006 0.000 2.240 22 L HA -0.087 4.236 4.340 -0.029 0.000 0.211 22 L C 2.435 179.273 176.870 -0.053 0.000 1.106 22 L CA 0.771 55.594 54.840 -0.027 0.000 0.793 22 L CB -0.229 41.856 42.059 0.044 0.000 0.927 22 L HN 0.361 nan 8.230 nan 0.000 0.446 23 M N -0.858 118.707 119.600 -0.058 0.000 2.156 23 M HA -0.130 4.333 4.480 -0.029 0.000 0.264 23 M C 2.431 178.689 176.300 -0.071 0.000 1.067 23 M CA 1.585 56.848 55.300 -0.063 0.000 1.131 23 M CB -0.254 32.283 32.600 -0.104 0.000 1.368 23 M HN 0.111 nan 8.290 nan 0.000 0.416 24 R N 0.292 120.734 120.500 -0.097 0.000 2.073 24 R HA -0.092 4.231 4.340 -0.029 0.000 0.234 24 R C 2.357 178.587 176.300 -0.117 0.000 1.134 24 R CA 1.552 57.591 56.100 -0.103 0.000 0.952 24 R CB -0.657 29.571 30.300 -0.119 0.000 0.850 24 R HN 0.365 nan 8.270 nan 0.000 0.433 25 A N 1.402 124.124 122.820 -0.164 0.000 1.908 25 A HA -0.242 4.061 4.320 -0.029 0.000 0.218 25 A C 2.299 179.837 177.584 -0.078 0.000 1.181 25 A CA 2.203 54.157 52.037 -0.140 0.000 0.627 25 A CB -0.841 18.063 19.000 -0.160 0.000 0.818 25 A HN 0.534 nan 8.150 nan 0.000 0.445 26 E N -1.853 118.311 120.200 -0.059 0.000 2.409 26 E HA 0.254 4.587 4.350 -0.029 0.000 0.198 26 E C 1.886 178.469 176.600 -0.028 0.000 1.024 26 E CA 1.476 57.857 56.400 -0.032 0.000 0.861 26 E CB -1.140 28.550 29.700 -0.016 0.000 0.788 26 E HN 2.019 nan 8.360 nan 0.000 0.521 27 G N -2.496 106.282 108.800 -0.037 0.000 2.179 27 G HA2 0.079 4.021 3.960 -0.029 0.000 0.220 27 G HA3 0.079 4.021 3.960 -0.029 0.000 0.220 27 G C 0.785 175.673 174.900 -0.021 0.000 0.990 27 G CA 0.834 45.917 45.100 -0.028 0.000 0.646 27 G HN 1.331 nan 8.290 nan 0.000 0.517 28 R N 0.402 120.891 120.500 -0.018 0.000 2.357 28 R HA 0.841 5.163 4.340 -0.029 0.000 0.296 28 R C 0.303 176.595 176.300 -0.013 0.000 1.052 28 R CA 1.185 57.282 56.100 -0.005 0.000 0.988 28 R CB -0.327 29.980 30.300 0.011 0.000 1.025 28 R HN 1.901 nan 8.270 nan 0.000 0.469 29 E N 3.618 123.818 120.200 0.000 0.000 2.328 29 E HA 0.342 4.675 4.350 -0.029 0.000 0.265 29 E C -2.005 174.594 176.600 -0.001 0.000 1.057 29 E CA -1.545 54.855 56.400 -0.000 0.000 0.916 29 E CB -0.503 29.205 29.700 0.013 0.000 0.993 29 E HN 0.682 nan 8.360 nan 0.000 0.446 30 P HA 0.064 nan 4.420 nan 0.000 0.264 30 P C 0.229 177.453 177.300 -0.127 0.000 1.193 30 P CA -0.031 62.971 63.100 -0.163 0.000 0.763 30 P CB 0.118 31.715 31.700 -0.170 0.000 0.810 31 F N 2.768 122.638 119.950 -0.133 0.000 2.732 31 F HA 0.296 4.804 4.527 -0.031 0.000 0.303 31 F C 0.018 175.674 175.800 -0.240 0.000 1.110 31 F CA -0.584 57.330 58.000 -0.144 0.000 1.355 31 F CB -0.434 38.458 39.000 -0.180 0.000 1.081 31 F HN -0.038 nan 8.300 nan 0.000 0.565 32 L N -1.256 119.644 121.223 -0.539 0.000 2.502 32 L HA 0.683 5.005 4.340 -0.029 0.000 0.253 32 L C -1.232 175.553 176.870 -0.142 0.000 1.070 32 L CA -2.470 52.094 54.840 -0.459 0.000 0.871 32 L CB 1.149 42.783 42.059 -0.709 0.000 1.487 32 L HN -0.129 nan 8.230 nan 0.000 0.408 33 K N -0.173 120.262 120.400 0.058 0.000 2.426 33 K HA 0.763 5.065 4.320 -0.029 0.000 0.254 33 K C -1.028 175.619 176.600 0.078 0.000 0.936 33 K CA -0.159 56.185 56.287 0.095 0.000 0.801 33 K CB 2.029 34.629 32.500 0.167 0.000 1.139 33 K HN 0.915 nan 8.250 nan 0.000 0.424 34 T N -0.557 114.022 114.554 0.042 0.000 3.816 34 T HA 0.198 4.531 4.350 -0.029 0.000 0.232 34 T C -2.232 172.482 174.700 0.022 0.000 1.125 34 T CA -1.410 60.715 62.100 0.042 0.000 1.609 34 T CB 0.583 69.492 68.868 0.069 0.000 0.805 34 T HN 0.187 nan 8.240 nan 0.000 0.647 35 P HA -0.117 nan 4.420 nan 0.000 0.215 35 P C 1.456 178.777 177.300 0.035 0.000 1.157 35 P CA 1.209 64.323 63.100 0.024 0.000 0.868 35 P CB 0.133 31.846 31.700 0.022 0.000 0.788 36 N N -0.262 118.461 118.700 0.039 0.000 2.166 36 N HA -0.098 4.625 4.740 -0.029 0.000 0.186 36 N C 1.868 177.480 175.510 0.170 0.000 1.019 36 N CA 0.724 53.844 53.050 0.117 0.000 0.856 36 N CB -0.814 37.663 38.487 -0.015 0.000 0.993 36 N HN 0.145 nan 8.380 nan 0.000 0.426 37 L N 1.542 122.768 121.223 0.006 0.000 2.056 37 L HA -0.167 4.156 4.340 -0.029 0.000 0.207 37 L C 1.352 178.170 176.870 -0.087 0.000 1.078 37 L CA 1.660 56.421 54.840 -0.132 0.000 0.749 37 L CB -0.453 41.422 42.059 -0.306 0.000 0.901 37 L HN 0.026 nan 8.230 nan 0.000 0.433 38 D N -0.303 120.075 120.400 -0.036 0.000 2.133 38 D HA -0.269 4.353 4.640 -0.029 0.000 0.195 38 D C 2.158 178.440 176.300 -0.030 0.000 0.997 38 D CA 1.185 55.173 54.000 -0.021 0.000 0.840 38 D CB -0.198 40.614 40.800 0.020 0.000 0.947 38 D HN 0.296 nan 8.370 nan 0.000 0.452 39 R N 0.505 121.013 120.500 0.013 0.000 2.083 39 R HA -0.114 4.209 4.340 -0.029 0.000 0.237 39 R C 2.513 178.827 176.300 0.023 0.000 1.137 39 R CA 0.815 56.925 56.100 0.015 0.000 0.951 39 R CB -0.453 29.862 30.300 0.025 0.000 0.851 39 R HN 0.206 nan 8.270 nan 0.000 0.434 40 L N 0.144 121.390 121.223 0.039 0.000 2.042 40 L HA -0.290 4.033 4.340 -0.029 0.000 0.210 40 L C 2.712 179.509 176.870 -0.123 0.000 1.076 40 L CA 1.558 56.388 54.840 -0.017 0.000 0.749 40 L CB -0.426 41.601 42.059 -0.054 0.000 0.893 40 L HN 0.462 nan 8.230 nan 0.000 0.432 41 C N -0.903 118.260 119.300 -0.227 0.000 2.429 41 C HA -0.159 4.284 4.460 -0.029 0.000 0.277 41 C C 2.873 177.594 174.990 -0.447 0.000 1.262 41 C CA 0.485 59.217 59.018 -0.477 0.000 1.733 41 C CB -0.852 26.400 27.740 -0.814 0.000 2.010 41 C HN 0.437 nan 8.230 nan 0.000 0.483 42 R N 1.101 121.451 120.500 -0.250 0.000 2.105 42 R HA -0.097 4.225 4.340 -0.029 0.000 0.239 42 R C 1.934 178.204 176.300 -0.049 0.000 1.135 42 R CA 1.511 57.556 56.100 -0.090 0.000 0.967 42 R CB -0.258 30.029 30.300 -0.021 0.000 0.861 42 R HN 0.644 nan 8.270 nan 0.000 0.442 43 E N -1.630 118.549 120.200 -0.034 0.000 2.415 43 E HA 0.156 4.489 4.350 -0.029 0.000 0.197 43 E C 0.737 177.326 176.600 -0.018 0.000 1.007 43 E CA 0.459 56.868 56.400 0.015 0.000 0.890 43 E CB 0.792 30.559 29.700 0.110 0.000 0.891 43 E HN 0.370 nan 8.360 nan 0.000 0.496 44 G N 0.578 109.337 108.800 -0.069 0.000 3.217 44 G HA2 0.581 4.524 3.960 -0.029 0.000 0.213 44 G HA3 0.581 4.524 3.960 -0.029 0.000 0.213 44 G C -1.324 173.521 174.900 -0.092 0.000 1.294 44 G CA -0.661 44.394 45.100 -0.076 0.000 0.987 44 G HN 0.017 nan 8.290 nan 0.000 0.584 45 L N 0.742 121.908 121.223 -0.096 0.000 2.305 45 L HA 0.529 4.851 4.340 -0.029 0.000 0.284 45 L C -0.581 176.182 176.870 -0.177 0.000 1.013 45 L CA -0.469 54.266 54.840 -0.175 0.000 0.819 45 L CB 1.959 43.874 42.059 -0.240 0.000 1.227 45 L HN 0.416 nan 8.230 nan 0.000 0.417 46 T N 4.696 119.135 114.554 -0.191 0.000 2.756 46 T HA 0.409 4.741 4.350 -0.029 0.000 0.290 46 T C -0.466 174.153 174.700 -0.135 0.000 0.985 46 T CA -0.087 61.969 62.100 -0.073 0.000 0.955 46 T CB 0.259 69.139 68.868 0.021 0.000 0.930 46 T HN 0.184 nan 8.240 nan 0.000 0.451 47 F N 3.094 122.992 119.950 -0.087 0.000 2.390 47 F HA 0.336 4.845 4.527 -0.029 0.000 0.361 47 F C 1.753 177.554 175.800 0.002 0.000 1.124 47 F CA -0.838 57.112 58.000 -0.084 0.000 1.149 47 F CB 0.876 39.785 39.000 -0.151 0.000 1.160 47 F HN 0.505 nan 8.300 nan 0.000 0.501 48 R N 1.930 122.521 120.500 0.151 0.000 2.193 48 R HA 0.024 4.346 4.340 -0.029 0.000 0.213 48 R C -0.248 176.170 176.300 0.196 0.000 1.055 48 R CA 0.999 57.186 56.100 0.145 0.000 0.995 48 R CB 0.074 30.427 30.300 0.088 0.000 0.893 48 R HN 0.460 nan 8.270 nan 0.000 0.459 49 N N 1.044 119.898 118.700 0.257 0.000 2.818 49 N HA 0.044 4.766 4.740 -0.029 0.000 0.301 49 N C -1.590 174.130 175.510 0.349 0.000 1.821 49 N CA -0.308 52.933 53.050 0.318 0.000 0.930 49 N CB 0.781 39.545 38.487 0.462 0.000 1.263 49 N HN 0.233 nan 8.380 nan 0.000 0.487 50 H N 0.436 119.601 119.070 0.159 0.000 2.467 50 H HA 0.561 5.097 4.556 -0.034 0.000 0.331 50 H C -0.317 175.050 175.328 0.065 0.000 1.120 50 H CA -0.633 55.468 56.048 0.088 0.000 1.270 50 H CB 1.109 30.877 29.762 0.010 0.000 1.466 50 H HN 0.039 nan 8.280 nan 0.000 0.504 51 V N 1.788 121.464 119.914 -0.396 0.000 3.007 51 V HA 0.462 4.565 4.120 -0.029 0.000 0.311 51 V C -0.014 175.872 176.094 -0.346 0.000 1.120 51 V CA -0.924 61.212 62.300 -0.274 0.000 0.980 51 V CB 1.624 33.352 31.823 -0.159 0.000 1.033 51 V HN 0.823 nan 8.190 nan 0.000 0.429 52 T N 1.621 116.104 114.554 -0.119 0.000 2.851 52 T HA 0.274 4.607 4.350 -0.029 0.000 0.298 52 T C 1.346 176.158 174.700 0.186 0.000 0.977 52 T CA 0.622 62.734 62.100 0.019 0.000 1.126 52 T CB 0.690 69.602 68.868 0.074 0.000 0.916 52 T HN 1.399 nan 8.240 nan 0.000 0.529 53 T N 1.389 116.079 114.554 0.226 0.000 3.163 53 T HA 0.153 4.486 4.350 -0.029 0.000 0.260 53 T C 0.973 175.960 174.700 0.477 0.000 1.156 53 T CA 0.260 62.592 62.100 0.387 0.000 1.072 53 T CB -1.205 67.910 68.868 0.412 0.000 0.937 53 T HN 0.868 nan 8.240 nan 0.000 0.528 54 C N -0.410 119.162 119.300 0.454 0.000 3.295 54 C HA 0.898 5.341 4.460 -0.029 0.000 0.341 54 C C -0.686 174.502 174.990 0.330 0.000 1.418 54 C CA -0.762 58.573 59.018 0.528 0.000 1.240 54 C CB 1.545 29.546 27.740 0.436 0.000 1.562 54 C HN 0.700 nan 8.230 nan 0.000 0.457 55 V N -2.432 117.661 119.914 0.300 0.000 3.160 55 V HA 0.993 5.096 4.120 -0.029 0.000 0.310 55 V C -2.736 173.518 176.094 0.267 0.000 1.181 55 V CA -1.425 60.919 62.300 0.073 0.000 1.047 55 V CB 1.595 33.217 31.823 -0.335 0.000 1.068 55 V HN 0.997 nan 8.190 nan 0.000 0.441 56 P HA 0.314 nan 4.420 nan 0.000 0.341 56 P C 1.013 178.323 177.300 0.017 0.000 1.368 56 P CA 0.594 63.632 63.100 -0.104 0.000 0.835 56 P CB 0.482 32.157 31.700 -0.042 0.000 2.010 57 C N -1.013 118.325 119.300 0.064 0.000 2.436 57 C HA -0.018 4.425 4.460 -0.029 0.000 0.277 57 C C 3.135 178.246 174.990 0.200 0.000 1.241 57 C CA 1.388 60.554 59.018 0.246 0.000 1.721 57 C CB -2.388 25.555 27.740 0.339 0.000 2.043 57 C HN 0.626 nan 8.230 nan 0.000 0.472 58 G N 2.319 111.224 108.800 0.174 0.000 2.514 58 G HA2 -0.180 3.763 3.960 -0.029 0.000 0.217 58 G HA3 -0.180 3.763 3.960 -0.029 0.000 0.217 58 G C -0.434 174.528 174.900 0.104 0.000 1.198 58 G CA 1.467 46.650 45.100 0.139 0.000 0.780 58 G HN 0.423 nan 8.290 nan 0.000 0.565 59 P HA -0.024 nan 4.420 nan 0.000 0.215 59 P C 2.176 179.581 177.300 0.174 0.000 1.153 59 P CA 2.028 65.246 63.100 0.196 0.000 0.853 59 P CB -0.172 31.691 31.700 0.271 0.000 0.788 60 A N -0.509 122.417 122.820 0.177 0.000 1.930 60 A HA -0.181 4.121 4.320 -0.029 0.000 0.217 60 A C 2.319 179.963 177.584 0.099 0.000 1.175 60 A CA 1.498 53.638 52.037 0.172 0.000 0.627 60 A CB -1.033 18.089 19.000 0.203 0.000 0.815 60 A HN 0.017 nan 8.150 nan 0.000 0.443 61 R N -0.586 119.955 120.500 0.068 0.000 2.075 61 R HA -0.002 4.321 4.340 -0.029 0.000 0.232 61 R C 2.500 178.776 176.300 -0.040 0.000 1.126 61 R CA 1.221 57.328 56.100 0.012 0.000 0.963 61 R CB -0.454 29.849 30.300 0.006 0.000 0.858 61 R HN 0.495 nan 8.270 nan 0.000 0.435 62 A N 0.173 122.920 122.820 -0.122 0.000 1.892 62 A HA -0.234 4.068 4.320 -0.029 0.000 0.218 62 A C 2.193 179.626 177.584 -0.251 0.000 1.188 62 A CA 2.154 54.004 52.037 -0.312 0.000 0.631 62 A CB -0.801 17.758 19.000 -0.734 0.000 0.822 62 A HN 0.299 nan 8.150 nan 0.000 0.447 63 S N -0.733 114.902 115.700 -0.109 0.000 2.351 63 S HA -0.172 4.280 4.470 -0.029 0.000 0.220 63 S C 1.908 176.533 174.600 0.041 0.000 1.035 63 S CA 1.527 59.789 58.200 0.103 0.000 1.031 63 S CB -0.564 62.772 63.200 0.226 0.000 0.928 63 S HN 0.533 nan 8.310 nan 0.000 0.433 64 L N 1.543 122.788 121.223 0.037 0.000 2.021 64 L HA -0.098 4.224 4.340 -0.029 0.000 0.215 64 L C 1.697 178.591 176.870 0.040 0.000 1.074 64 L CA 1.868 56.728 54.840 0.032 0.000 0.760 64 L CB -0.493 41.581 42.059 0.024 0.000 0.889 64 L HN 0.332 nan 8.230 nan 0.000 0.433 65 L N -1.525 119.722 121.223 0.040 0.000 2.592 65 L HA 0.090 4.413 4.340 -0.029 0.000 0.227 65 L C 1.600 178.513 176.870 0.072 0.000 1.127 65 L CA 0.785 55.679 54.840 0.090 0.000 0.884 65 L CB -0.542 41.593 42.059 0.127 0.000 1.065 65 L HN 0.482 nan 8.230 nan 0.000 0.457 66 T N -5.476 109.094 114.554 0.027 0.000 3.003 66 T HA 0.228 4.560 4.350 -0.029 0.000 0.261 66 T C 1.433 176.139 174.700 0.010 0.000 1.003 66 T CA 0.483 62.595 62.100 0.021 0.000 0.917 66 T CB 0.840 69.708 68.868 -0.000 0.000 1.084 66 T HN 0.259 nan 8.240 nan 0.000 0.522 67 G N 1.632 110.433 108.800 0.002 0.000 2.168 67 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.257 67 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.257 67 G C -0.149 174.707 174.900 -0.072 0.000 0.997 67 G CA 0.520 45.602 45.100 -0.029 0.000 0.708 67 G HN 0.663 nan 8.290 nan 0.000 0.520 68 L N -0.631 120.576 121.223 -0.028 0.000 2.334 68 L HA 0.621 4.943 4.340 -0.029 0.000 0.276 68 L C 0.643 177.531 176.870 0.030 0.000 1.014 68 L CA -1.579 53.245 54.840 -0.027 0.000 0.815 68 L CB 1.025 43.072 42.059 -0.019 0.000 1.268 68 L HN 0.043 nan 8.230 nan 0.000 0.428 69 Y N 1.192 121.479 120.300 -0.023 0.000 2.330 69 Y HA -0.023 4.507 4.550 -0.032 0.000 0.341 69 Y C 1.029 176.750 175.900 -0.298 0.000 1.278 69 Y CA 0.095 58.163 58.100 -0.054 0.000 1.453 69 Y CB 0.620 39.030 38.460 -0.083 0.000 1.342 69 Y HN 0.481 nan 8.280 nan 0.000 0.590 70 L N 2.203 123.329 121.223 -0.163 0.000 2.083 70 L HA -0.238 4.084 4.340 -0.029 0.000 0.209 70 L C 2.238 178.888 176.870 -0.367 0.000 1.083 70 L CA 1.557 56.027 54.840 -0.617 0.000 0.752 70 L CB -0.323 41.638 42.059 -0.164 0.000 0.899 70 L HN 0.898 nan 8.230 nan 0.000 0.433 71 M N -1.277 118.215 119.600 -0.181 0.000 2.419 71 M HA -0.205 4.258 4.480 -0.029 0.000 0.260 71 M C 0.973 177.187 176.300 -0.143 0.000 1.073 71 M CA 1.953 57.147 55.300 -0.177 0.000 1.056 71 M CB -0.541 31.896 32.600 -0.272 0.000 1.394 71 M HN 0.274 nan 8.290 nan 0.000 0.444 72 N N -0.345 118.268 118.700 -0.146 0.000 2.516 72 N HA 0.015 4.737 4.740 -0.029 0.000 0.197 72 N C 1.592 177.022 175.510 -0.133 0.000 1.064 72 N CA 1.261 54.262 53.050 -0.081 0.000 0.866 72 N CB -0.382 38.080 38.487 -0.042 0.000 1.255 72 N HN 0.761 nan 8.380 nan 0.000 0.447 73 H N 0.921 119.865 119.070 -0.209 0.000 2.502 73 H HA 0.278 4.816 4.556 -0.030 0.000 0.283 73 H C 0.249 175.588 175.328 0.018 0.000 1.015 73 H CA 0.810 56.643 56.048 -0.358 0.000 1.298 73 H CB 0.152 29.741 29.762 -0.288 0.000 1.411 73 H HN -0.181 nan 8.280 nan 0.000 0.556 74 R N -0.745 119.788 120.500 0.055 0.000 3.946 74 R HA -0.158 4.164 4.340 -0.029 0.000 0.329 74 R C 0.168 176.602 176.300 0.224 0.000 1.209 74 R CA 0.840 57.011 56.100 0.118 0.000 0.909 74 R CB -2.823 27.555 30.300 0.129 0.000 1.355 74 R HN 0.669 nan 8.270 nan 0.000 0.539 75 A N 1.168 124.260 122.820 0.452 0.000 3.056 75 A HA 0.412 4.714 4.320 -0.029 0.000 0.274 75 A C 1.628 179.381 177.584 0.282 0.000 1.661 75 A CA 0.189 52.410 52.037 0.308 0.000 1.363 75 A CB -0.166 18.942 19.000 0.181 0.000 1.139 75 A HN 0.276 nan 8.150 nan 0.000 0.598 76 V N -2.043 117.964 119.914 0.155 0.000 2.871 76 V HA 0.063 4.166 4.120 -0.029 0.000 0.256 76 V C 0.514 176.640 176.094 0.053 0.000 1.082 76 V CA 1.046 63.392 62.300 0.077 0.000 1.105 76 V CB -0.551 31.261 31.823 -0.017 0.000 0.713 76 V HN 0.603 nan 8.190 nan 0.000 0.473 77 Q N -0.037 119.809 119.800 0.077 0.000 2.590 77 Q HA 0.434 4.756 4.340 -0.029 0.000 0.295 77 Q C -1.300 174.776 176.000 0.127 0.000 0.973 77 Q CA -0.747 55.102 55.803 0.077 0.000 0.768 77 Q CB 1.769 30.513 28.738 0.010 0.000 1.479 77 Q HN 0.424 nan 8.270 nan 0.000 0.419 78 N N 0.975 119.773 118.700 0.163 0.000 2.407 78 N HA 0.023 4.745 4.740 -0.029 0.000 0.250 78 N C 0.670 176.300 175.510 0.200 0.000 1.236 78 N CA 1.716 54.890 53.050 0.207 0.000 0.879 78 N CB 0.432 39.095 38.487 0.293 0.000 1.088 78 N HN 0.845 nan 8.380 nan 0.000 0.450 79 T N -3.612 111.076 114.554 0.224 0.000 5.994 79 T HA -0.191 4.141 4.350 -0.029 0.000 0.274 79 T C -0.113 174.702 174.700 0.192 0.000 2.193 79 T CA 0.794 63.040 62.100 0.243 0.000 3.720 79 T CB -1.869 67.177 68.868 0.296 0.000 0.819 79 T HN 0.182 nan 8.240 nan 0.000 0.963 80 V N 3.507 123.513 119.914 0.153 0.000 2.432 80 V HA 0.548 4.651 4.120 -0.029 0.000 0.275 80 V C -1.918 174.268 176.094 0.154 0.000 1.043 80 V CA -1.811 60.567 62.300 0.130 0.000 0.925 80 V CB 0.902 32.782 31.823 0.095 0.000 0.985 80 V HN 0.247 nan 8.190 nan 0.000 0.466 81 P HA 0.019 nan 4.420 nan 0.000 0.265 81 P C -0.649 176.748 177.300 0.162 0.000 1.187 81 P CA -0.110 63.101 63.100 0.185 0.000 0.766 81 P CB 0.370 32.176 31.700 0.178 0.000 0.820 82 L N 3.826 125.141 121.223 0.155 0.000 2.265 82 L HA 0.293 4.615 4.340 -0.029 0.000 0.289 82 L C 0.019 176.983 176.870 0.157 0.000 1.033 82 L CA -0.422 54.517 54.840 0.165 0.000 0.814 82 L CB 0.132 42.264 42.059 0.121 0.000 1.203 82 L HN 0.251 nan 8.230 nan 0.000 0.423 83 D N 3.191 123.694 120.400 0.172 0.000 2.493 83 D HA -0.083 4.539 4.640 -0.029 0.000 0.240 83 D C 0.743 177.058 176.300 0.024 0.000 1.142 83 D CA 0.380 54.416 54.000 0.060 0.000 0.872 83 D CB 1.118 41.899 40.800 -0.032 0.000 1.173 83 D HN 0.805 nan 8.370 nan 0.000 0.467 84 Q N 4.027 123.827 119.800 -0.001 0.000 2.451 84 Q HA -0.099 4.223 4.340 -0.029 0.000 0.206 84 Q C 1.736 177.707 176.000 -0.048 0.000 0.947 84 Q CA 0.209 56.013 55.803 0.002 0.000 0.937 84 Q CB -0.062 28.687 28.738 0.018 0.000 1.025 84 Q HN 0.530 nan 8.270 nan 0.000 0.511 85 R N 0.271 120.689 120.500 -0.136 0.000 2.154 85 R HA -0.160 4.163 4.340 -0.029 0.000 0.248 85 R C -0.271 175.956 176.300 -0.122 0.000 1.155 85 R CA 1.271 57.275 56.100 -0.159 0.000 0.979 85 R CB -0.935 29.226 30.300 -0.232 0.000 0.869 85 R HN 0.447 nan 8.270 nan 0.000 0.452 86 H N 0.526 119.622 119.070 0.042 0.000 2.722 86 H HA 0.199 4.738 4.556 -0.028 0.000 0.328 86 H C -0.645 174.699 175.328 0.026 0.000 1.067 86 H CA -0.877 55.198 56.048 0.045 0.000 1.447 86 H CB 1.265 31.067 29.762 0.066 0.000 1.469 86 H HN 0.012 nan 8.280 nan 0.000 0.544 87 L N 4.160 125.471 121.223 0.146 0.000 2.281 87 L HA 0.183 4.505 4.340 -0.029 0.000 0.285 87 L C -0.108 176.788 176.870 0.043 0.000 1.074 87 L CA -0.444 54.433 54.840 0.061 0.000 0.817 87 L CB -0.010 42.073 42.059 0.040 0.000 1.168 87 L HN 0.780 nan 8.230 nan 0.000 0.434 88 N N 3.779 122.482 118.700 0.004 0.000 2.478 88 N HA 0.212 4.935 4.740 -0.029 0.000 0.275 88 N C 0.698 176.152 175.510 -0.093 0.000 1.221 88 N CA -0.697 52.350 53.050 -0.006 0.000 0.979 88 N CB 0.524 39.032 38.487 0.035 0.000 1.202 88 N HN 0.631 nan 8.380 nan 0.000 0.564 89 L N -0.753 120.439 121.223 -0.051 0.000 2.046 89 L HA -0.042 4.281 4.340 -0.029 0.000 0.208 89 L C 2.027 178.640 176.870 -0.429 0.000 1.077 89 L CA 1.892 56.660 54.840 -0.119 0.000 0.747 89 L CB -0.953 41.171 42.059 0.110 0.000 0.896 89 L HN 0.890 nan 8.230 nan 0.000 0.432 90 G N -0.201 108.011 108.800 -0.981 0.000 2.459 90 G HA2 -0.335 3.608 3.960 -0.029 0.000 0.217 90 G HA3 -0.335 3.608 3.960 -0.029 0.000 0.217 90 G C 1.568 176.136 174.900 -0.553 0.000 1.183 90 G CA 0.911 45.283 45.100 -1.214 0.000 0.776 90 G HN 0.212 nan 8.290 nan 0.000 0.552 91 K N 0.693 120.854 120.400 -0.398 0.000 2.057 91 K HA 0.186 4.488 4.320 -0.029 0.000 0.206 91 K C 2.839 179.347 176.600 -0.154 0.000 1.050 91 K CA 1.180 57.339 56.287 -0.213 0.000 0.935 91 K CB -0.611 31.806 32.500 -0.138 0.000 0.715 91 K HN 0.238 nan 8.250 nan 0.000 0.439 92 A N 0.539 123.267 122.820 -0.153 0.000 1.883 92 A HA -0.162 4.140 4.320 -0.029 0.000 0.217 92 A C 2.160 179.682 177.584 -0.104 0.000 1.186 92 A CA 1.514 53.489 52.037 -0.103 0.000 0.624 92 A CB -0.731 18.215 19.000 -0.091 0.000 0.822 92 A HN 0.232 nan 8.150 nan 0.000 0.444 93 L N -1.125 119.994 121.223 -0.172 0.000 2.046 93 L HA -0.186 4.136 4.340 -0.029 0.000 0.208 93 L C 2.859 179.715 176.870 -0.023 0.000 1.077 93 L CA 1.411 56.172 54.840 -0.131 0.000 0.747 93 L CB -0.473 41.421 42.059 -0.274 0.000 0.896 93 L HN 0.354 nan 8.230 nan 0.000 0.432 94 R N 0.017 120.478 120.500 -0.066 0.000 2.117 94 R HA -0.176 4.147 4.340 -0.029 0.000 0.243 94 R C 2.183 178.485 176.300 0.003 0.000 1.143 94 R CA 1.418 57.506 56.100 -0.020 0.000 0.968 94 R CB -0.537 29.732 30.300 -0.052 0.000 0.863 94 R HN 0.356 nan 8.270 nan 0.000 0.444 95 A N 1.423 124.236 122.820 -0.012 0.000 2.209 95 A HA -0.019 4.283 4.320 -0.029 0.000 0.212 95 A C 1.717 179.318 177.584 0.029 0.000 1.158 95 A CA 0.649 52.688 52.037 0.004 0.000 0.742 95 A CB -0.362 18.634 19.000 -0.007 0.000 0.790 95 A HN 0.481 nan 8.150 nan 0.000 0.472 96 I N -6.161 114.445 120.570 0.059 0.000 3.707 96 I HA 0.539 4.691 4.170 -0.029 0.000 0.330 96 I C 0.738 176.970 176.117 0.192 0.000 1.572 96 I CA 0.351 61.714 61.300 0.105 0.000 1.104 96 I CB -0.065 37.990 38.000 0.091 0.000 1.240 96 I HN 0.263 nan 8.210 nan 0.000 0.475 97 G N 1.148 110.025 108.800 0.128 0.000 2.157 97 G HA2 -0.290 3.652 3.960 -0.029 0.000 0.239 97 G HA3 -0.290 3.652 3.960 -0.029 0.000 0.239 97 G C -0.452 174.445 174.900 -0.005 0.000 0.982 97 G CA -0.127 45.006 45.100 0.055 0.000 0.650 97 G HN 0.502 nan 8.290 nan 0.000 0.527 98 Y N 0.544 120.863 120.300 0.032 0.000 2.377 98 Y HA 0.553 5.086 4.550 -0.028 0.000 0.339 98 Y C 0.220 176.162 175.900 0.070 0.000 1.011 98 Y CA -0.905 57.239 58.100 0.074 0.000 1.093 98 Y CB 1.668 40.174 38.460 0.077 0.000 1.201 98 Y HN 0.112 nan 8.280 nan 0.000 0.455 99 D N 5.103 125.657 120.400 0.257 0.000 2.317 99 D HA 0.173 4.796 4.640 -0.029 0.000 0.252 99 D C -2.290 174.194 176.300 0.306 0.000 1.174 99 D CA -1.901 52.238 54.000 0.232 0.000 0.866 99 D CB 1.024 41.972 40.800 0.247 0.000 1.127 99 D HN 0.147 nan 8.370 nan 0.000 0.467 100 P HA 0.198 nan 4.420 nan 0.000 0.218 100 P C -0.723 176.821 177.300 0.407 0.000 1.793 100 P CA -0.427 62.802 63.100 0.215 0.000 0.941 100 P CB -0.057 31.562 31.700 -0.134 0.000 1.919 101 A N 2.193 125.216 122.820 0.338 0.000 2.540 101 A HA 0.306 4.609 4.320 -0.029 0.000 0.239 101 A C -0.152 177.470 177.584 0.064 0.000 1.061 101 A CA 0.166 52.200 52.037 -0.006 0.000 0.758 101 A CB -0.309 18.299 19.000 -0.653 0.000 0.991 101 A HN 0.577 nan 8.150 nan 0.000 0.502 102 L N 2.889 124.082 121.223 -0.049 0.000 2.455 102 L HA 0.782 5.105 4.340 -0.029 0.000 0.264 102 L C -1.312 175.458 176.870 -0.167 0.000 0.968 102 L CA -0.610 54.157 54.840 -0.122 0.000 0.827 102 L CB 1.636 43.507 42.059 -0.313 0.000 1.317 102 L HN 0.669 nan 8.230 nan 0.000 0.407 103 I N 4.432 124.910 120.570 -0.152 0.000 2.545 103 I HA 0.810 4.962 4.170 -0.029 0.000 0.292 103 I C 0.563 176.559 176.117 -0.201 0.000 1.040 103 I CA 0.150 61.353 61.300 -0.161 0.000 1.068 103 I CB 1.868 39.733 38.000 -0.225 0.000 1.251 103 I HN 0.914 nan 8.210 nan 0.000 0.424 104 G N 4.737 113.429 108.800 -0.179 0.000 2.715 104 G HA2 -0.153 3.789 3.960 -0.029 0.000 0.221 104 G HA3 -0.153 3.789 3.960 -0.029 0.000 0.221 104 G C -1.254 173.687 174.900 0.069 0.000 1.204 104 G CA 0.077 45.006 45.100 -0.286 0.000 1.063 104 G HN 1.025 nan 8.290 nan 0.000 0.586 105 Y N -2.601 117.611 120.300 -0.146 0.000 2.662 105 Y HA 0.651 5.183 4.550 -0.029 0.000 0.334 105 Y C 0.680 176.504 175.900 -0.125 0.000 1.185 105 Y CA 0.254 58.311 58.100 -0.072 0.000 1.074 105 Y CB 1.053 39.552 38.460 0.064 0.000 1.330 105 Y HN 1.108 nan 8.280 nan 0.000 0.458 106 T N -3.964 110.594 114.554 0.007 0.000 2.975 106 T HA 0.138 4.470 4.350 -0.029 0.000 0.261 106 T C 0.355 175.114 174.700 0.099 0.000 0.984 106 T CA 0.388 62.454 62.100 -0.057 0.000 0.911 106 T CB -0.448 68.330 68.868 -0.151 0.000 1.127 106 T HN 1.164 nan 8.240 nan 0.000 0.514 107 T N 2.055 116.721 114.554 0.188 0.000 3.795 107 T HA -0.168 4.164 4.350 -0.029 0.000 0.370 107 T C 0.014 174.784 174.700 0.115 0.000 0.761 107 T CA 0.923 63.123 62.100 0.165 0.000 1.923 107 T CB -2.717 66.280 68.868 0.215 0.000 1.795 107 T HN 0.605 nan 8.240 nan 0.000 0.762 108 T N 2.707 117.309 114.554 0.080 0.000 2.744 108 T HA 0.408 4.740 4.350 -0.029 0.000 0.291 108 T C 0.760 175.498 174.700 0.064 0.000 0.957 108 T CA -0.489 61.652 62.100 0.067 0.000 1.002 108 T CB 1.102 69.999 68.868 0.049 0.000 0.919 108 T HN 0.343 nan 8.240 nan 0.000 0.468 109 T N 7.264 121.877 114.554 0.098 0.000 2.814 109 T HA 0.273 4.605 4.350 -0.029 0.000 0.297 109 T C -2.079 172.689 174.700 0.113 0.000 0.956 109 T CA -1.005 61.166 62.100 0.119 0.000 1.123 109 T CB 0.580 69.575 68.868 0.212 0.000 0.902 109 T HN 0.312 nan 8.240 nan 0.000 0.528 110 P HA 0.148 nan 4.420 nan 0.000 0.273 110 P C -0.453 176.990 177.300 0.237 0.000 1.250 110 P CA -0.538 62.569 63.100 0.013 0.000 0.793 110 P CB 0.489 32.020 31.700 -0.283 0.000 1.011 111 D N 0.846 121.359 120.400 0.189 0.000 2.347 111 D HA 0.149 4.772 4.640 -0.029 0.000 0.235 111 D C -1.735 174.712 176.300 0.245 0.000 1.149 111 D CA -2.276 51.840 54.000 0.192 0.000 0.850 111 D CB 0.622 41.485 40.800 0.105 0.000 1.061 111 D HN 0.041 nan 8.370 nan 0.000 0.487 112 P HA -0.060 nan 4.420 nan 0.000 0.221 112 P C 0.986 178.348 177.300 0.103 0.000 1.145 112 P CA 0.840 64.045 63.100 0.174 0.000 0.795 112 P CB 0.289 31.966 31.700 -0.037 0.000 0.775 113 R N -0.946 119.599 120.500 0.076 0.000 2.236 113 R HA 0.021 4.343 4.340 -0.029 0.000 0.208 113 R C 1.478 177.810 176.300 0.054 0.000 1.036 113 R CA 1.592 57.720 56.100 0.048 0.000 1.001 113 R CB -0.616 29.702 30.300 0.029 0.000 0.896 113 R HN 0.298 nan 8.270 nan 0.000 0.464 114 T N -3.542 111.057 114.554 0.074 0.000 3.129 114 T HA 0.114 4.446 4.350 -0.029 0.000 0.267 114 T C 0.274 175.019 174.700 0.074 0.000 1.018 114 T CA -0.215 61.921 62.100 0.060 0.000 0.903 114 T CB 0.717 69.613 68.868 0.046 0.000 1.067 114 T HN 0.053 nan 8.240 nan 0.000 0.549 115 T N -0.279 114.346 114.554 0.117 0.000 2.942 115 T HA 0.532 4.865 4.350 -0.029 0.000 0.327 115 T C -0.822 173.996 174.700 0.197 0.000 1.360 115 T CA -0.407 61.776 62.100 0.139 0.000 1.055 115 T CB 1.821 70.761 68.868 0.121 0.000 1.261 115 T HN 0.115 nan 8.240 nan 0.000 0.485 116 S N 1.695 117.490 115.700 0.158 0.000 2.585 116 S HA 0.537 4.990 4.470 -0.029 0.000 0.273 116 S C 1.763 176.501 174.600 0.230 0.000 1.339 116 S CA 0.117 58.404 58.200 0.144 0.000 1.028 116 S CB 0.324 63.580 63.200 0.094 0.000 0.906 116 S HN 1.212 nan 8.310 nan 0.000 0.528 117 A N 4.085 126.980 122.820 0.126 0.000 2.121 117 A HA 0.033 4.336 4.320 -0.029 0.000 0.218 117 A C 1.959 179.627 177.584 0.140 0.000 1.154 117 A CA 0.681 52.759 52.037 0.069 0.000 0.679 117 A CB -0.255 18.730 19.000 -0.025 0.000 0.795 117 A HN 0.852 nan 8.150 nan 0.000 0.458 118 R N -0.004 120.579 120.500 0.139 0.000 2.362 118 R HA 0.063 4.386 4.340 -0.029 0.000 0.227 118 R C -0.306 176.069 176.300 0.126 0.000 0.905 118 R CA -0.212 55.955 56.100 0.111 0.000 1.067 118 R CB -0.160 30.178 30.300 0.063 0.000 1.078 118 R HN 0.438 nan 8.270 nan 0.000 0.516 119 D N 2.725 123.227 120.400 0.171 0.000 2.583 119 D HA -0.044 4.578 4.640 -0.029 0.000 0.232 119 D C -1.600 174.730 176.300 0.050 0.000 1.128 119 D CA -0.930 53.117 54.000 0.078 0.000 0.859 119 D CB 1.389 42.191 40.800 0.003 0.000 1.169 119 D HN -0.070 nan 8.370 nan 0.000 0.481 120 P HA -0.024 nan 4.420 nan 0.000 0.226 120 P C 0.961 178.242 177.300 -0.030 0.000 1.153 120 P CA 0.758 63.860 63.100 0.003 0.000 0.777 120 P CB 0.220 31.917 31.700 -0.005 0.000 0.794 121 R N -1.860 118.567 120.500 -0.122 0.000 2.328 121 R HA -0.000 4.322 4.340 -0.029 0.000 0.207 121 R C 0.789 176.964 176.300 -0.207 0.000 1.056 121 R CA 0.708 56.695 56.100 -0.189 0.000 1.016 121 R CB -0.511 29.613 30.300 -0.293 0.000 0.872 121 R HN 0.223 nan 8.270 nan 0.000 0.471 122 F N -1.098 118.866 119.950 0.023 0.000 2.692 122 F HA 0.103 4.612 4.527 -0.030 0.000 0.303 122 F C 1.633 177.435 175.800 0.004 0.000 1.114 122 F CA 0.455 58.468 58.000 0.023 0.000 1.361 122 F CB 0.517 39.529 39.000 0.019 0.000 1.063 122 F HN -0.186 nan 8.300 nan 0.000 0.550 123 T N -0.738 113.889 114.554 0.123 0.000 3.023 123 T HA 0.234 4.566 4.350 -0.029 0.000 0.253 123 T C 0.401 175.108 174.700 0.012 0.000 1.038 123 T CA 0.342 62.468 62.100 0.044 0.000 0.962 123 T CB 0.052 68.935 68.868 0.025 0.000 1.018 123 T HN -0.033 nan 8.240 nan 0.000 0.521 124 V N -1.313 118.631 119.914 0.049 0.000 3.126 124 V HA 0.598 4.701 4.120 -0.029 0.000 0.314 124 V C 1.244 177.425 176.094 0.145 0.000 1.138 124 V CA -0.941 61.398 62.300 0.065 0.000 1.034 124 V CB 1.261 33.101 31.823 0.028 0.000 1.075 124 V HN -0.040 nan 8.190 nan 0.000 0.442 125 L N 1.483 122.819 121.223 0.189 0.000 2.013 125 L HA 0.386 4.708 4.340 -0.029 0.000 0.212 125 L C 1.113 178.093 176.870 0.185 0.000 1.073 125 L CA 2.812 57.804 54.840 0.253 0.000 0.753 125 L CB -0.626 41.548 42.059 0.192 0.000 0.890 125 L HN 1.254 nan 8.230 nan 0.000 0.432 126 G N -3.279 105.589 108.800 0.114 0.000 2.495 126 G HA2 0.412 4.354 3.960 -0.029 0.000 0.294 126 G HA3 0.412 4.354 3.960 -0.029 0.000 0.294 126 G C -2.009 172.921 174.900 0.050 0.000 1.397 126 G CA -0.401 44.752 45.100 0.088 0.000 0.790 126 G HN -0.080 nan 8.290 nan 0.000 0.486 127 D N -1.217 119.207 120.400 0.039 0.000 2.759 127 D HA 0.352 4.975 4.640 -0.029 0.000 0.321 127 D C -0.600 175.722 176.300 0.036 0.000 1.267 127 D CA -0.588 53.430 54.000 0.029 0.000 0.933 127 D CB 2.877 43.670 40.800 -0.011 0.000 1.431 127 D HN 0.414 nan 8.370 nan 0.000 0.504 128 I N 1.731 122.320 120.570 0.033 0.000 2.692 128 I HA 0.073 4.226 4.170 -0.029 0.000 0.284 128 I C 0.495 176.636 176.117 0.041 0.000 1.159 128 I CA -0.063 61.250 61.300 0.022 0.000 1.423 128 I CB 0.645 38.658 38.000 0.022 0.000 1.380 128 I HN 0.367 nan 8.210 nan 0.000 0.580 129 M N 6.369 126.010 119.600 0.069 0.000 2.211 129 M HA 0.173 4.636 4.480 -0.029 0.000 0.356 129 M C -0.412 175.990 176.300 0.169 0.000 1.216 129 M CA -0.360 55.016 55.300 0.126 0.000 1.134 129 M CB 0.568 33.273 32.600 0.176 0.000 1.564 129 M HN 0.502 nan 8.290 nan 0.000 0.463 130 D N 2.807 123.262 120.400 0.092 0.000 2.478 130 D HA 0.311 4.933 4.640 -0.029 0.000 0.234 130 D C 1.022 177.333 176.300 0.018 0.000 1.154 130 D CA 1.794 55.824 54.000 0.050 0.000 0.874 130 D CB 0.631 41.442 40.800 0.018 0.000 1.198 130 D HN 0.897 nan 8.370 nan 0.000 0.455 131 G N 0.110 108.882 108.800 -0.046 0.000 2.232 131 G HA2 -0.231 3.711 3.960 -0.029 0.000 0.226 131 G HA3 -0.231 3.711 3.960 -0.029 0.000 0.226 131 G C 0.114 174.802 174.900 -0.354 0.000 0.996 131 G CA -0.446 44.523 45.100 -0.218 0.000 0.626 131 G HN 0.364 nan 8.290 nan 0.000 0.509 132 F N 1.237 121.168 119.950 -0.032 0.000 2.425 132 F HA 0.704 5.213 4.527 -0.030 0.000 0.331 132 F C 0.848 176.640 175.800 -0.013 0.000 1.085 132 F CA -0.921 57.060 58.000 -0.031 0.000 1.028 132 F CB 1.344 40.307 39.000 -0.062 0.000 1.177 132 F HN 0.032 nan 8.300 nan 0.000 0.487 133 R N 1.522 122.138 120.500 0.193 0.000 2.254 133 R HA 0.316 4.639 4.340 -0.029 0.000 0.318 133 R C -0.537 175.817 176.300 0.090 0.000 1.031 133 R CA -0.185 55.986 56.100 0.118 0.000 0.905 133 R CB 1.084 31.446 30.300 0.103 0.000 1.050 133 R HN 0.667 nan 8.270 nan 0.000 0.456 134 S N 3.502 119.242 115.700 0.066 0.000 2.439 134 S HA 0.175 4.628 4.470 -0.029 0.000 0.282 134 S C 0.575 175.188 174.600 0.023 0.000 1.170 134 S CA -0.729 57.491 58.200 0.034 0.000 1.054 134 S CB 0.745 63.975 63.200 0.049 0.000 0.956 134 S HN 0.550 nan 8.310 nan 0.000 0.490 135 V N 2.312 122.211 119.914 -0.025 0.000 3.159 135 V HA 0.705 4.808 4.120 -0.029 0.000 0.333 135 V C 0.578 176.646 176.094 -0.042 0.000 1.424 135 V CA 0.201 62.491 62.300 -0.017 0.000 1.125 135 V CB 0.193 31.976 31.823 -0.066 0.000 1.075 135 V HN 0.910 nan 8.190 nan 0.000 0.482 136 G N 0.302 109.081 108.800 -0.035 0.000 4.024 136 G HA2 0.535 4.477 3.960 -0.029 0.000 0.237 136 G HA3 0.535 4.477 3.960 -0.029 0.000 0.237 136 G C -0.194 174.743 174.900 0.063 0.000 3.869 136 G CA 0.184 45.237 45.100 -0.078 0.000 0.560 136 G HN 0.902 nan 8.290 nan 0.000 0.230 137 A N 0.552 123.484 122.820 0.188 0.000 2.366 137 A HA 0.630 4.932 4.320 -0.029 0.000 0.272 137 A C 0.885 178.789 177.584 0.534 0.000 1.135 137 A CA -0.450 51.761 52.037 0.290 0.000 0.804 137 A CB 0.449 19.568 19.000 0.198 0.000 1.064 137 A HN 0.683 nan 8.150 nan 0.000 0.499 138 F N 1.416 121.612 119.950 0.410 0.000 2.269 138 F HA -0.042 4.467 4.527 -0.029 0.000 0.301 138 F C 1.079 176.945 175.800 0.111 0.000 1.082 138 F CA 1.515 59.706 58.000 0.317 0.000 1.360 138 F CB -0.464 38.673 39.000 0.228 0.000 1.041 138 F HN 0.794 nan 8.300 nan 0.000 0.512 139 E N -1.361 118.979 120.200 0.233 0.000 9.214 139 E HA -0.198 4.135 4.350 -0.029 0.000 0.465 139 E C -2.462 174.118 176.600 -0.033 0.000 1.407 139 E CA 0.389 56.837 56.400 0.079 0.000 2.446 139 E CB -1.792 27.943 29.700 0.058 0.000 1.031 139 E HN 0.054 nan 8.360 nan 0.000 0.329 140 P HA 0.133 nan 4.420 nan 0.000 0.271 140 P C 0.125 177.356 177.300 -0.114 0.000 1.216 140 P CA 0.119 63.177 63.100 -0.069 0.000 0.776 140 P CB 0.355 32.035 31.700 -0.032 0.000 0.881 141 N N 1.515 120.116 118.700 -0.164 0.000 2.936 141 N HA -0.223 4.499 4.740 -0.029 0.000 0.236 141 N C 0.581 175.934 175.510 -0.261 0.000 0.930 141 N CA 1.539 54.497 53.050 -0.153 0.000 0.966 141 N CB -1.890 36.566 38.487 -0.052 0.000 1.090 141 N HN 0.642 nan 8.380 nan 0.000 0.592 142 M N -2.318 116.968 119.600 -0.524 0.000 2.970 142 M HA -0.291 4.172 4.480 -0.029 0.000 0.202 142 M C 0.867 176.996 176.300 -0.286 0.000 0.601 142 M CA 1.562 56.381 55.300 -0.801 0.000 0.767 142 M CB -1.549 30.427 32.600 -1.040 0.000 2.747 142 M HN 0.259 nan 8.290 nan 0.000 0.312 143 E N 0.565 120.712 120.200 -0.088 0.000 2.147 143 E HA -0.193 4.139 4.350 -0.029 0.000 0.199 143 E C 2.092 178.688 176.600 -0.006 0.000 1.005 143 E CA 1.634 58.046 56.400 0.020 0.000 0.810 143 E CB -0.222 29.486 29.700 0.014 0.000 0.736 143 E HN 0.836 nan 8.360 nan 0.000 0.460 144 G N 0.604 109.405 108.800 0.001 0.000 2.440 144 G HA2 -0.309 3.633 3.960 -0.029 0.000 0.218 144 G HA3 -0.309 3.633 3.960 -0.029 0.000 0.218 144 G C 1.385 176.141 174.900 -0.241 0.000 1.154 144 G CA 1.047 46.172 45.100 0.040 0.000 0.767 144 G HN 0.295 nan 8.290 nan 0.000 0.552 145 Y N 0.772 120.713 120.300 -0.598 0.000 2.130 145 Y HA 0.070 4.603 4.550 -0.028 0.000 0.287 145 Y C 2.384 178.021 175.900 -0.437 0.000 1.124 145 Y CA 0.885 58.348 58.100 -1.062 0.000 1.118 145 Y CB -0.596 37.427 38.460 -0.728 0.000 0.994 145 Y HN 0.130 nan 8.280 nan 0.000 0.497 146 F N 0.700 120.375 119.950 -0.459 0.000 2.171 146 F HA -0.030 4.480 4.527 -0.029 0.000 0.300 146 F C 2.695 178.303 175.800 -0.319 0.000 1.090 146 F CA 1.323 59.036 58.000 -0.479 0.000 1.293 146 F CB -1.317 37.505 39.000 -0.298 0.000 1.013 146 F HN 0.183 nan 8.300 nan 0.000 0.486 147 G N -1.227 107.560 108.800 -0.023 0.000 2.440 147 G HA2 -0.345 3.598 3.960 -0.029 0.000 0.218 147 G HA3 -0.345 3.598 3.960 -0.029 0.000 0.218 147 G C 1.552 176.438 174.900 -0.024 0.000 1.154 147 G CA 0.723 45.811 45.100 -0.020 0.000 0.767 147 G HN 0.547 nan 8.290 nan 0.000 0.552 148 W N 0.934 122.079 121.300 -0.258 0.000 2.425 148 W HA -0.002 4.640 4.660 -0.029 0.000 0.277 148 W C 2.206 178.569 176.519 -0.261 0.000 1.231 148 W CA 1.322 58.548 57.345 -0.199 0.000 1.248 148 W CB 0.006 29.357 29.460 -0.183 0.000 1.117 148 W HN 0.034 nan 8.180 nan 0.000 0.568 149 V N 1.316 120.998 119.914 -0.387 0.000 2.323 149 V HA -0.235 3.867 4.120 -0.029 0.000 0.244 149 V C 2.580 178.371 176.094 -0.504 0.000 1.041 149 V CA 2.101 64.015 62.300 -0.644 0.000 1.025 149 V CB -1.677 29.843 31.823 -0.504 0.000 0.656 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 A N -0.242 122.406 122.820 -0.287 0.000 1.883 150 A HA -0.316 3.987 4.320 -0.029 0.000 0.217 150 A C 2.173 179.612 177.584 -0.242 0.000 1.186 150 A CA 2.356 54.263 52.037 -0.216 0.000 0.624 150 A CB -0.586 18.325 19.000 -0.148 0.000 0.822 150 A HN 0.525 nan 8.150 nan 0.000 0.444 151 Q N 0.156 119.811 119.800 -0.242 0.000 2.297 151 Q HA -0.035 4.288 4.340 -0.029 0.000 0.204 151 Q C 1.352 177.183 176.000 -0.281 0.000 0.962 151 Q CA 1.345 57.027 55.803 -0.202 0.000 0.879 151 Q CB -0.339 28.325 28.738 -0.123 0.000 0.947 151 Q HN 0.614 nan 8.270 nan 0.000 0.462 152 N N -0.504 117.900 118.700 -0.494 0.000 2.571 152 N HA 0.022 4.744 4.740 -0.029 0.000 0.189 152 N C 0.435 175.708 175.510 -0.396 0.000 1.154 152 N CA 1.036 53.764 53.050 -0.537 0.000 0.907 152 N CB 0.421 38.316 38.487 -0.987 0.000 0.977 152 N HN 0.443 nan 8.380 nan 0.000 0.449 153 G N 0.224 108.829 108.800 -0.324 0.000 2.141 153 G HA2 -0.261 3.681 3.960 -0.029 0.000 0.231 153 G HA3 -0.261 3.681 3.960 -0.029 0.000 0.231 153 G C -0.132 174.652 174.900 -0.194 0.000 0.984 153 G CA -0.312 44.667 45.100 -0.201 0.000 0.660 153 G HN 0.348 nan 8.290 nan 0.000 0.525 154 F N 1.804 121.476 119.950 -0.463 0.000 2.396 154 F HA 0.592 5.102 4.527 -0.029 0.000 0.343 154 F C 0.581 176.229 175.800 -0.254 0.000 1.104 154 F CA -0.799 56.986 58.000 -0.358 0.000 1.161 154 F CB 0.984 39.656 39.000 -0.547 0.000 1.146 154 F HN 0.050 nan 8.300 nan 0.000 0.522 155 E N 7.126 126.884 120.200 -0.736 0.000 2.044 155 E HA 0.227 4.559 4.350 -0.029 0.000 0.282 155 E C -0.923 175.449 176.600 -0.379 0.000 1.031 155 E CA -0.409 55.718 56.400 -0.455 0.000 0.824 155 E CB 0.591 30.049 29.700 -0.404 0.000 1.076 155 E HN 0.646 nan 8.360 nan 0.000 0.395 156 L N 5.901 127.025 121.223 -0.164 0.000 2.395 156 L HA 0.319 4.641 4.340 -0.029 0.000 0.269 156 L C -1.646 175.135 176.870 -0.149 0.000 1.133 156 L CA -1.745 53.036 54.840 -0.099 0.000 0.812 156 L CB 0.283 42.241 42.059 -0.168 0.000 1.125 156 L HN 0.427 nan 8.230 nan 0.000 0.452 157 P HA 0.060 nan 4.420 nan 0.000 0.272 157 P C 0.332 177.543 177.300 -0.149 0.000 1.240 157 P CA -0.412 62.615 63.100 -0.121 0.000 0.791 157 P CB 0.769 32.418 31.700 -0.085 0.000 0.978 158 E N 0.359 120.492 120.200 -0.113 0.000 2.065 158 E HA -0.198 4.135 4.350 -0.029 0.000 0.201 158 E C 0.707 177.232 176.600 -0.126 0.000 1.016 158 E CA 1.194 57.530 56.400 -0.108 0.000 0.818 158 E CB -0.133 29.524 29.700 -0.072 0.000 0.749 158 E HN 0.489 nan 8.360 nan 0.000 0.453 159 N N 0.449 119.086 118.700 -0.105 0.000 2.500 159 N HA 0.040 4.762 4.740 -0.029 0.000 0.236 159 N C 0.666 176.054 175.510 -0.202 0.000 1.022 159 N CA -0.083 52.900 53.050 -0.112 0.000 0.935 159 N CB 0.516 38.991 38.487 -0.019 0.000 1.147 159 N HN -0.008 nan 8.380 nan 0.000 0.512 160 R N 1.866 122.142 120.500 -0.373 0.000 2.133 160 R HA -0.182 4.140 4.340 -0.029 0.000 0.247 160 R C 1.219 177.151 176.300 -0.613 0.000 1.151 160 R CA 1.841 57.530 56.100 -0.685 0.000 0.971 160 R CB 0.085 29.589 30.300 -1.325 0.000 0.866 160 R HN 0.669 nan 8.270 nan 0.000 0.447 161 E N 0.133 120.085 120.200 -0.414 0.000 2.409 161 E HA -0.130 4.202 4.350 -0.029 0.000 0.198 161 E C 0.623 176.942 176.600 -0.467 0.000 1.024 161 E CA 0.518 56.680 56.400 -0.398 0.000 0.861 161 E CB 0.048 29.651 29.700 -0.162 0.000 0.788 161 E HN 0.351 nan 8.360 nan 0.000 0.521 162 D N 0.962 121.255 120.400 -0.178 0.000 2.392 162 D HA -0.106 4.517 4.640 -0.029 0.000 0.228 162 D C 1.838 178.117 176.300 -0.035 0.000 1.003 162 D CA 0.386 54.401 54.000 0.027 0.000 0.917 162 D CB -0.248 40.605 40.800 0.089 0.000 0.890 162 D HN 0.454 nan 8.370 nan 0.000 0.532 163 I N -3.321 117.114 120.570 -0.224 0.000 2.567 163 I HA -0.127 4.025 4.170 -0.029 0.000 0.257 163 I C 1.158 177.226 176.117 -0.082 0.000 1.184 163 I CA 0.875 62.060 61.300 -0.190 0.000 1.451 163 I CB -0.307 37.506 38.000 -0.311 0.000 1.089 163 I HN -0.072 nan 8.210 nan 0.000 0.441 164 W N 2.149 123.518 121.300 0.114 0.000 3.388 164 W HA 0.443 5.087 4.660 -0.028 0.000 0.324 164 W C 0.446 177.116 176.519 0.252 0.000 1.250 164 W CA -0.945 56.492 57.345 0.154 0.000 1.809 164 W CB -0.728 28.793 29.460 0.102 0.000 1.083 164 W HN 0.101 nan 8.180 nan 0.000 0.685 165 L N 2.923 124.394 121.223 0.415 0.000 2.426 165 L HA 0.158 4.480 4.340 -0.029 0.000 0.271 165 L C -1.553 175.479 176.870 0.270 0.000 1.169 165 L CA -1.622 53.428 54.840 0.350 0.000 0.836 165 L CB 0.006 42.224 42.059 0.265 0.000 1.112 165 L HN -0.431 nan 8.230 nan 0.000 0.465 166 P HA 0.010 nan 4.420 nan 0.000 0.270 166 P C -0.724 176.664 177.300 0.147 0.000 1.223 166 P CA -0.393 62.821 63.100 0.189 0.000 0.785 166 P CB 0.474 32.273 31.700 0.165 0.000 0.923 167 E N 0.919 121.188 120.200 0.114 0.000 2.392 167 E HA 0.404 4.737 4.350 -0.029 0.000 0.264 167 E C 0.112 176.768 176.600 0.094 0.000 1.024 167 E CA 0.569 57.022 56.400 0.088 0.000 0.903 167 E CB -0.309 29.418 29.700 0.046 0.000 0.963 167 E HN 0.755 nan 8.360 nan 0.000 0.432 168 G N 1.748 110.602 108.800 0.090 0.000 2.640 168 G HA2 0.095 4.037 3.960 -0.029 0.000 0.686 168 G HA3 0.095 4.037 3.960 -0.029 0.000 0.686 168 G C 0.389 175.356 174.900 0.112 0.000 1.229 168 G CA 0.002 45.169 45.100 0.111 0.000 0.796 168 G HN 0.638 nan 8.290 nan 0.000 0.654 169 E N 0.197 120.442 120.200 0.075 0.000 2.171 169 E HA -0.040 4.293 4.350 -0.029 0.000 0.197 169 E C 1.375 177.885 176.600 -0.150 0.000 0.997 169 E CA 2.542 58.845 56.400 -0.161 0.000 0.810 169 E CB -0.521 28.882 29.700 -0.496 0.000 0.738 169 E HN 1.962 nan 8.360 nan 0.000 0.467 170 H N -1.951 117.140 119.070 0.034 0.000 2.947 170 H HA 0.533 5.071 4.556 -0.029 0.000 0.222 170 H C -0.820 174.529 175.328 0.035 0.000 1.414 170 H CA -1.263 54.804 56.048 0.032 0.000 1.224 170 H CB -0.897 28.880 29.762 0.025 0.000 2.100 170 H HN 0.092 nan 8.280 nan 0.000 0.524 171 S N 0.966 116.778 115.700 0.187 0.000 2.523 171 S HA 0.300 4.752 4.470 -0.029 0.000 0.275 171 S C 0.554 175.213 174.600 0.098 0.000 1.281 171 S CA -0.732 57.537 58.200 0.115 0.000 1.050 171 S CB 1.457 64.725 63.200 0.112 0.000 0.937 171 S HN 0.290 nan 8.310 nan 0.000 0.492 172 V N 5.962 125.915 119.914 0.065 0.000 2.446 172 V HA 0.140 4.242 4.120 -0.029 0.000 0.276 172 V C -1.933 174.190 176.094 0.048 0.000 1.030 172 V CA -1.472 60.857 62.300 0.049 0.000 1.033 172 V CB -0.427 31.408 31.823 0.019 0.000 0.993 172 V HN 0.663 nan 8.190 nan 0.000 0.477 173 P HA 0.454 nan 4.420 nan 0.000 0.266 173 P C 0.437 177.751 177.300 0.024 0.000 1.195 173 P CA 0.860 64.014 63.100 0.089 0.000 0.768 173 P CB 0.593 32.352 31.700 0.098 0.000 0.838 174 G N 0.495 109.289 108.800 -0.010 0.000 2.346 174 G HA2 0.328 4.271 3.960 -0.029 0.000 0.294 174 G HA3 0.328 4.271 3.960 -0.029 0.000 0.294 174 G C -1.016 173.419 174.900 -0.776 0.000 1.294 174 G CA -0.401 44.435 45.100 -0.441 0.000 0.962 174 G HN 0.503 nan 8.290 nan 0.000 0.508 175 A N -0.317 121.675 122.820 -1.380 0.000 2.573 175 A HA 0.545 4.848 4.320 -0.029 0.000 0.250 175 A C 0.785 178.270 177.584 -0.165 0.000 1.049 175 A CA 2.051 53.715 52.037 -0.622 0.000 0.767 175 A CB -0.109 18.652 19.000 -0.398 0.000 0.965 175 A HN 1.996 nan 8.150 nan 0.000 0.514 176 T N 0.137 114.720 114.554 0.049 0.000 2.906 176 T HA 0.508 4.840 4.350 -0.029 0.000 0.295 176 T C 0.216 175.000 174.700 0.140 0.000 1.075 176 T CA 0.118 62.275 62.100 0.094 0.000 1.005 176 T CB 1.329 70.284 68.868 0.145 0.000 1.136 176 T HN 0.732 nan 8.240 nan 0.000 0.498 177 D N 0.808 121.288 120.400 0.133 0.000 2.398 177 D HA 0.168 4.790 4.640 -0.029 0.000 0.210 177 D C 0.137 176.596 176.300 0.264 0.000 1.094 177 D CA -0.039 54.062 54.000 0.167 0.000 0.839 177 D CB 0.299 41.164 40.800 0.109 0.000 0.963 177 D HN 0.180 nan 8.370 nan 0.000 0.506 178 K N 2.051 122.579 120.400 0.212 0.000 2.144 178 K HA 0.319 4.622 4.320 -0.029 0.000 0.270 178 K C -2.294 174.372 176.600 0.111 0.000 1.005 178 K CA -1.783 54.608 56.287 0.173 0.000 0.932 178 K CB 0.881 33.449 32.500 0.113 0.000 1.021 178 K HN 0.120 nan 8.250 nan 0.000 0.462 179 P HA -0.036 nan 4.420 nan 0.000 0.273 179 P C -0.008 177.309 177.300 0.028 0.000 1.250 179 P CA -0.234 62.695 63.100 -0.284 0.000 0.793 179 P CB 0.458 31.742 31.700 -0.693 0.000 1.011 180 S N 0.602 116.382 115.700 0.135 0.000 2.617 180 S HA 0.184 4.636 4.470 -0.029 0.000 0.259 180 S C 0.673 175.372 174.600 0.165 0.000 1.301 180 S CA -0.595 57.741 58.200 0.227 0.000 0.984 180 S CB 0.206 63.626 63.200 0.366 0.000 0.954 180 S HN 0.379 nan 8.310 nan 0.000 0.572 181 R N 0.213 120.825 120.500 0.186 0.000 2.978 181 R HA 0.474 4.796 4.340 -0.029 0.000 0.298 181 R C -0.749 175.672 176.300 0.201 0.000 1.296 181 R CA -0.100 56.105 56.100 0.175 0.000 1.181 181 R CB -0.745 29.652 30.300 0.163 0.000 1.348 181 R HN 0.593 nan 8.270 nan 0.000 0.585 182 I N 0.867 121.527 120.570 0.150 0.000 2.569 182 I HA 0.363 4.515 4.170 -0.029 0.000 0.290 182 I C -2.632 173.524 176.117 0.065 0.000 1.088 182 I CA -2.830 58.478 61.300 0.013 0.000 1.047 182 I CB 2.401 40.397 38.000 -0.007 0.000 1.237 182 I HN -0.045 nan 8.210 nan 0.000 0.421 183 P HA 0.158 nan 4.420 nan 0.000 0.272 183 P C -0.139 177.166 177.300 0.008 0.000 1.223 183 P CA -0.391 62.718 63.100 0.015 0.000 0.784 183 P CB 0.499 32.174 31.700 -0.042 0.000 0.923 184 K N 2.923 123.355 120.400 0.054 0.000 2.103 184 K HA -0.189 4.114 4.320 -0.029 0.000 0.207 184 K C 1.014 177.655 176.600 0.067 0.000 1.048 184 K CA 1.527 57.894 56.287 0.134 0.000 0.930 184 K CB -0.511 32.119 32.500 0.217 0.000 0.716 184 K HN 0.352 nan 8.250 nan 0.000 0.444 185 E N 0.692 120.812 120.200 -0.133 0.000 2.333 185 E HA -0.178 4.154 4.350 -0.029 0.000 0.200 185 E C 0.659 177.117 176.600 -0.237 0.000 1.010 185 E CA 0.936 57.165 56.400 -0.286 0.000 0.841 185 E CB -0.371 28.984 29.700 -0.575 0.000 0.757 185 E HN 0.493 nan 8.360 nan 0.000 0.508 186 F N 1.049 121.096 119.950 0.162 0.000 2.764 186 F HA 0.203 4.713 4.527 -0.029 0.000 0.310 186 F C 0.681 176.771 175.800 0.484 0.000 1.124 186 F CA -1.230 56.903 58.000 0.221 0.000 1.252 186 F CB -0.215 38.649 39.000 -0.227 0.000 1.010 186 F HN -0.160 nan 8.300 nan 0.000 0.518 187 S N 0.197 116.209 115.700 0.520 0.000 2.584 187 S HA 0.020 4.473 4.470 -0.029 0.000 0.270 187 S C 1.401 176.191 174.600 0.316 0.000 1.346 187 S CA -0.134 58.317 58.200 0.419 0.000 1.018 187 S CB 0.830 64.186 63.200 0.261 0.000 0.899 187 S HN 0.426 nan 8.310 nan 0.000 0.542 188 D N 1.810 122.165 120.400 -0.074 0.000 2.123 188 D HA -0.147 4.475 4.640 -0.029 0.000 0.196 188 D C 1.715 177.887 176.300 -0.214 0.000 0.992 188 D CA 1.455 55.108 54.000 -0.580 0.000 0.833 188 D CB -0.909 39.523 40.800 -0.614 0.000 0.954 188 D HN 0.493 nan 8.370 nan 0.000 0.455 189 S N 0.277 116.032 115.700 0.090 0.000 2.370 189 S HA -0.130 4.322 4.470 -0.029 0.000 0.226 189 S C 2.132 176.851 174.600 0.198 0.000 1.033 189 S CA 1.786 60.153 58.200 0.277 0.000 1.011 189 S CB -0.460 62.836 63.200 0.159 0.000 0.852 189 S HN 0.426 nan 8.310 nan 0.000 0.457 190 T N 1.689 116.324 114.554 0.135 0.000 2.788 190 T HA -0.058 4.274 4.350 -0.029 0.000 0.268 190 T C 1.408 176.071 174.700 -0.062 0.000 1.044 190 T CA 1.147 63.330 62.100 0.138 0.000 1.139 190 T CB -0.409 68.632 68.868 0.290 0.000 0.867 190 T HN 0.447 nan 8.240 nan 0.000 0.454 191 F N 1.848 121.471 119.950 -0.544 0.000 2.069 191 F HA -0.092 4.417 4.527 -0.029 0.000 0.298 191 F C 1.653 176.984 175.800 -0.781 0.000 1.113 191 F CA 1.102 58.372 58.000 -1.217 0.000 1.214 191 F CB -0.728 37.415 39.000 -1.428 0.000 0.978 191 F HN 0.093 nan 8.300 nan 0.000 0.474 192 F N 0.775 120.334 119.950 -0.651 0.000 2.202 192 F HA -0.170 4.340 4.527 -0.028 0.000 0.301 192 F C 2.554 178.007 175.800 -0.578 0.000 1.082 192 F CA 1.729 59.272 58.000 -0.762 0.000 1.313 192 F CB -1.732 36.816 39.000 -0.755 0.000 1.024 192 F HN -0.037 nan 8.300 nan 0.000 0.495 193 T N -0.858 113.583 114.554 -0.188 0.000 2.770 193 T HA -0.198 4.135 4.350 -0.029 0.000 0.263 193 T C 1.881 176.508 174.700 -0.121 0.000 1.039 193 T CA 1.386 63.444 62.100 -0.070 0.000 1.142 193 T CB -0.341 68.577 68.868 0.084 0.000 0.868 193 T HN 0.324 nan 8.240 nan 0.000 0.435 194 E N 0.824 120.935 120.200 -0.149 0.000 2.097 194 E HA -0.222 4.111 4.350 -0.029 0.000 0.196 194 E C 2.390 178.890 176.600 -0.168 0.000 1.000 194 E CA 0.925 57.266 56.400 -0.099 0.000 0.804 194 E CB 0.106 29.800 29.700 -0.010 0.000 0.740 194 E HN 0.143 nan 8.360 nan 0.000 0.454 195 R N 0.025 120.325 120.500 -0.333 0.000 2.115 195 R HA -0.048 4.275 4.340 -0.029 0.000 0.230 195 R C 2.196 178.395 176.300 -0.167 0.000 1.111 195 R CA 1.001 56.927 56.100 -0.289 0.000 0.976 195 R CB -0.911 29.102 30.300 -0.478 0.000 0.870 195 R HN 0.246 nan 8.270 nan 0.000 0.445 196 A N 1.550 124.262 122.820 -0.180 0.000 1.851 196 A HA -0.147 4.155 4.320 -0.029 0.000 0.216 196 A C 2.410 179.938 177.584 -0.093 0.000 1.195 196 A CA 1.338 53.305 52.037 -0.116 0.000 0.622 196 A CB -0.761 18.171 19.000 -0.114 0.000 0.831 196 A HN 0.195 nan 8.150 nan 0.000 0.444 197 L N -0.732 120.419 121.223 -0.120 0.000 2.012 197 L HA -0.202 4.121 4.340 -0.029 0.000 0.210 197 L C 2.847 179.578 176.870 -0.232 0.000 1.073 197 L CA 1.863 56.581 54.840 -0.204 0.000 0.748 197 L CB -1.104 40.859 42.059 -0.160 0.000 0.891 197 L HN 0.389 nan 8.230 nan 0.000 0.431 198 T N -1.143 113.331 114.554 -0.132 0.000 2.624 198 T HA -0.316 4.016 4.350 -0.029 0.000 0.268 198 T C 1.682 176.325 174.700 -0.096 0.000 1.041 198 T CA 2.067 64.111 62.100 -0.094 0.000 1.159 198 T CB -0.513 68.335 68.868 -0.034 0.000 0.863 198 T HN 0.332 nan 8.240 nan 0.000 0.434 199 Y N 1.748 121.951 120.300 -0.161 0.000 2.097 199 Y HA -0.104 4.429 4.550 -0.029 0.000 0.282 199 Y C 2.098 177.890 175.900 -0.180 0.000 1.152 199 Y CA 1.209 59.222 58.100 -0.146 0.000 1.136 199 Y CB -0.587 37.785 38.460 -0.146 0.000 0.975 199 Y HN 0.132 nan 8.280 nan 0.000 0.498 200 L N -0.186 120.846 121.223 -0.319 0.000 2.083 200 L HA -0.230 4.092 4.340 -0.029 0.000 0.209 200 L C 2.361 179.066 176.870 -0.275 0.000 1.083 200 L CA 1.690 56.305 54.840 -0.374 0.000 0.752 200 L CB -0.500 41.421 42.059 -0.231 0.000 0.899 200 L HN 0.094 nan 8.230 nan 0.000 0.433 201 K N 0.127 120.315 120.400 -0.353 0.000 2.155 201 K HA -0.051 4.251 4.320 -0.029 0.000 0.203 201 K C 2.078 178.600 176.600 -0.130 0.000 1.052 201 K CA 1.060 57.208 56.287 -0.232 0.000 0.948 201 K CB -0.450 31.878 32.500 -0.286 0.000 0.728 201 K HN 0.305 nan 8.250 nan 0.000 0.448 202 G N 0.571 109.252 108.800 -0.198 0.000 2.408 202 G HA2 -0.229 3.714 3.960 -0.029 0.000 0.217 202 G HA3 -0.229 3.714 3.960 -0.029 0.000 0.217 202 G C 1.459 176.249 174.900 -0.184 0.000 1.150 202 G CA 0.344 45.341 45.100 -0.173 0.000 0.776 202 G HN 0.102 nan 8.290 nan 0.000 0.542 203 R N 0.063 120.389 120.500 -0.289 0.000 2.081 203 R HA -0.056 4.266 4.340 -0.029 0.000 0.235 203 R C 0.870 177.151 176.300 -0.032 0.000 1.131 203 R CA 1.066 57.054 56.100 -0.187 0.000 0.960 203 R CB -0.541 29.632 30.300 -0.212 0.000 0.856 203 R HN 0.334 nan 8.270 nan 0.000 0.436 204 D N -1.469 118.938 120.400 0.012 0.000 2.718 204 D HA -0.154 4.468 4.640 -0.029 0.000 0.242 204 D C 0.607 176.955 176.300 0.080 0.000 1.123 204 D CA 1.359 55.396 54.000 0.063 0.000 0.690 204 D CB -1.233 39.587 40.800 0.034 0.000 1.059 204 D HN 0.555 nan 8.370 nan 0.000 0.429 205 G N -0.358 108.514 108.800 0.120 0.000 2.241 205 G HA2 -0.354 3.588 3.960 -0.029 0.000 0.244 205 G HA3 -0.354 3.588 3.960 -0.029 0.000 0.244 205 G C 0.468 175.449 174.900 0.135 0.000 0.998 205 G CA 0.400 45.575 45.100 0.124 0.000 0.621 205 G HN 0.585 nan 8.290 nan 0.000 0.519 206 K N 1.874 122.346 120.400 0.121 0.000 2.382 206 K HA 0.358 4.660 4.320 -0.029 0.000 0.275 206 K C -2.216 174.496 176.600 0.187 0.000 1.009 206 K CA -1.252 55.101 56.287 0.110 0.000 0.970 206 K CB 0.538 33.081 32.500 0.071 0.000 0.934 206 K HN 0.122 nan 8.250 nan 0.000 0.479 207 P HA -0.071 nan 4.420 nan 0.000 0.265 207 P C -0.921 176.549 177.300 0.282 0.000 1.187 207 P CA 0.266 63.445 63.100 0.131 0.000 0.766 207 P CB 0.202 31.921 31.700 0.033 0.000 0.820 208 F N 0.958 121.110 119.950 0.338 0.000 2.613 208 F HA 0.754 5.263 4.527 -0.029 0.000 0.314 208 F C -1.686 174.430 175.800 0.526 0.000 1.075 208 F CA -1.829 56.420 58.000 0.415 0.000 0.945 208 F CB 1.205 40.421 39.000 0.360 0.000 1.310 208 F HN 0.190 nan 8.300 nan 0.000 0.467 209 F N 3.975 124.326 119.950 0.667 0.000 2.482 209 F HA 0.800 5.309 4.527 -0.030 0.000 0.331 209 F C -2.067 173.984 175.800 0.418 0.000 1.115 209 F CA -1.204 57.071 58.000 0.459 0.000 0.955 209 F CB 1.749 40.916 39.000 0.278 0.000 1.136 209 F HN 0.704 nan 8.300 nan 0.000 0.452 210 L N 6.981 127.817 121.223 -0.644 0.000 2.439 210 L HA 0.333 4.656 4.340 -0.029 0.000 0.270 210 L C -1.655 174.717 176.870 -0.831 0.000 0.972 210 L CA -0.456 54.049 54.840 -0.558 0.000 0.836 210 L CB 1.193 43.120 42.059 -0.221 0.000 1.255 210 L HN 0.738 nan 8.230 nan 0.000 0.404 211 H N 6.023 124.699 119.070 -0.656 0.000 2.782 211 H HA 0.315 4.853 4.556 -0.029 0.000 0.285 211 H C -1.410 173.698 175.328 -0.366 0.000 1.093 211 H CA -0.465 55.341 56.048 -0.404 0.000 1.410 211 H CB 1.300 30.956 29.762 -0.176 0.000 1.439 211 H HN 0.614 nan 8.280 nan 0.000 0.469 212 L N 6.302 127.268 121.223 -0.428 0.000 2.272 212 L HA 0.430 4.753 4.340 -0.029 0.000 0.284 212 L C -0.010 176.535 176.870 -0.542 0.000 1.045 212 L CA -0.313 54.295 54.840 -0.387 0.000 0.842 212 L CB 0.766 42.668 42.059 -0.261 0.000 1.224 212 L HN 0.737 nan 8.230 nan 0.000 0.430 213 G N 4.071 112.529 108.800 -0.569 0.000 2.332 213 G HA2 0.411 4.354 3.960 -0.029 0.000 0.310 213 G HA3 0.411 4.354 3.960 -0.029 0.000 0.310 213 G C -1.440 172.883 174.900 -0.961 0.000 1.123 213 G CA -0.253 44.448 45.100 -0.666 0.000 0.873 213 G HN 0.497 nan 8.290 nan 0.000 0.460 214 Y N 1.007 120.977 120.300 -0.551 0.000 2.387 214 Y HA 0.271 4.803 4.550 -0.029 0.000 0.336 214 Y C 0.809 176.518 175.900 -0.318 0.000 1.067 214 Y CA -0.639 57.177 58.100 -0.473 0.000 1.114 214 Y CB 1.960 40.324 38.460 -0.160 0.000 1.208 214 Y HN 0.637 nan 8.280 nan 0.000 0.458 215 Y N 1.781 121.928 120.300 -0.255 0.000 2.220 215 Y HA 0.057 4.590 4.550 -0.029 0.000 0.291 215 Y C 0.846 176.771 175.900 0.041 0.000 1.129 215 Y CA 0.948 59.003 58.100 -0.074 0.000 1.161 215 Y CB 0.187 38.496 38.460 -0.252 0.000 0.997 215 Y HN 0.386 nan 8.280 nan 0.000 0.522 216 R N 1.697 122.201 120.500 0.006 0.000 2.641 216 R HA 0.129 4.452 4.340 -0.029 0.000 0.269 216 R C -2.142 174.105 176.300 -0.088 0.000 1.074 216 R CA -2.247 53.778 56.100 -0.126 0.000 1.133 216 R CB -0.999 29.234 30.300 -0.112 0.000 1.029 216 R HN 0.156 nan 8.270 nan 0.000 0.488 217 P HA 0.060 nan 4.420 nan 0.000 0.241 217 P C -0.218 177.022 177.300 -0.100 0.000 1.783 217 P CA -0.287 62.649 63.100 -0.273 0.000 1.052 217 P CB -0.088 31.198 31.700 -0.689 0.000 1.594 218 H N 3.395 122.282 119.070 -0.306 0.000 3.119 218 H HA 0.003 4.541 4.556 -0.029 0.000 0.334 218 H C -1.832 173.186 175.328 -0.516 0.000 1.042 218 H CA -0.155 55.639 56.048 -0.423 0.000 1.354 218 H CB 0.317 29.563 29.762 -0.861 0.000 1.285 218 H HN 0.113 nan 8.280 nan 0.000 0.601 219 P HA 0.077 nan 4.420 nan 0.000 0.271 219 P C -2.709 174.326 177.300 -0.443 0.000 1.244 219 P CA -1.221 61.332 63.100 -0.910 0.000 0.793 219 P CB -0.606 30.248 31.700 -1.410 0.000 0.984 220 P HA 0.152 nan 4.420 nan 0.000 0.271 220 P C -0.455 176.656 177.300 -0.315 0.000 1.216 220 P CA 0.177 62.996 63.100 -0.468 0.000 0.776 220 P CB -0.110 31.486 31.700 -0.173 0.000 0.881 221 F N 2.529 122.433 119.950 -0.076 0.000 2.678 221 F HA 0.289 4.799 4.527 -0.029 0.000 0.358 221 F C 0.866 176.808 175.800 0.237 0.000 1.256 221 F CA -0.191 57.845 58.000 0.060 0.000 1.278 221 F CB -0.022 38.991 39.000 0.022 0.000 1.681 221 F HN 0.046 nan 8.300 nan 0.000 0.661 222 V N 1.563 121.673 119.914 0.326 0.000 3.048 222 V HA 0.870 4.972 4.120 -0.029 0.000 0.303 222 V C -1.525 174.726 176.094 0.262 0.000 1.214 222 V CA -0.532 61.960 62.300 0.320 0.000 0.984 222 V CB 2.106 34.137 31.823 0.347 0.000 1.054 222 V HN 0.412 nan 8.190 nan 0.000 0.430 223 A N 3.461 126.453 122.820 0.287 0.000 2.435 223 A HA 0.870 5.172 4.320 -0.029 0.000 0.304 223 A C -0.186 177.584 177.584 0.309 0.000 1.064 223 A CA -0.445 51.760 52.037 0.281 0.000 0.727 223 A CB 1.934 21.110 19.000 0.292 0.000 1.284 223 A HN 0.995 nan 8.150 nan 0.000 0.415 224 S N 0.612 116.501 115.700 0.315 0.000 2.573 224 S HA 0.424 4.876 4.470 -0.029 0.000 0.277 224 S C 0.860 175.648 174.600 0.314 0.000 1.346 224 S CA 0.229 58.598 58.200 0.282 0.000 1.034 224 S CB 0.611 63.980 63.200 0.282 0.000 0.879 224 S HN 1.486 nan 8.310 nan 0.000 0.528 225 A N 3.751 126.680 122.820 0.183 0.000 2.511 225 A HA 0.315 4.618 4.320 -0.029 0.000 0.242 225 A C -1.267 176.372 177.584 0.092 0.000 1.069 225 A CA -0.865 51.309 52.037 0.229 0.000 0.763 225 A CB -0.126 18.926 19.000 0.086 0.000 1.001 225 A HN 0.649 nan 8.150 nan 0.000 0.498 226 P HA 0.074 nan 4.420 nan 0.000 0.268 226 P C 0.156 177.364 177.300 -0.154 0.000 1.329 226 P CA 0.393 63.448 63.100 -0.074 0.000 0.899 226 P CB 0.031 31.580 31.700 -0.252 0.000 1.378 227 Y N 0.857 121.236 120.300 0.131 0.000 2.403 227 Y HA -0.204 4.329 4.550 -0.029 0.000 0.291 227 Y C 2.789 178.753 175.900 0.106 0.000 1.143 227 Y CA 1.695 59.841 58.100 0.077 0.000 1.257 227 Y CB -1.669 36.850 38.460 0.098 0.000 0.984 227 Y HN 0.315 nan 8.280 nan 0.000 0.550 228 H N -1.937 117.242 119.070 0.180 0.000 2.387 228 H HA 0.006 4.544 4.556 -0.029 0.000 0.299 228 H C 1.765 177.159 175.328 0.110 0.000 1.099 228 H CA 1.324 57.465 56.048 0.156 0.000 1.315 228 H CB -0.148 29.700 29.762 0.142 0.000 1.380 228 H HN 0.164 nan 8.280 nan 0.000 0.513 229 A N 0.335 122.818 122.820 -0.561 0.000 2.538 229 A HA 0.305 4.607 4.320 -0.029 0.000 0.269 229 A C 1.979 179.403 177.584 -0.267 0.000 1.231 229 A CA 0.021 51.823 52.037 -0.393 0.000 0.948 229 A CB -0.447 18.237 19.000 -0.527 0.000 1.110 229 A HN 0.473 nan 8.150 nan 0.000 0.529 230 M N -0.729 118.715 119.600 -0.259 0.000 2.106 230 M HA -0.089 4.373 4.480 -0.029 0.000 0.259 230 M C -0.353 175.586 176.300 -0.601 0.000 1.068 230 M CA 1.791 56.821 55.300 -0.450 0.000 1.100 230 M CB -0.095 32.208 32.600 -0.495 0.000 1.351 230 M HN 0.420 nan 8.290 nan 0.000 0.404 231 Y N -0.347 119.961 120.300 0.014 0.000 2.570 231 Y HA 0.504 5.038 4.550 -0.028 0.000 0.345 231 Y C -0.551 175.361 175.900 0.020 0.000 1.014 231 Y CA -1.414 56.706 58.100 0.033 0.000 1.063 231 Y CB 0.930 39.438 38.460 0.079 0.000 1.272 231 Y HN -0.243 nan 8.280 nan 0.000 0.477 232 K N 0.607 121.120 120.400 0.188 0.000 2.164 232 K HA 0.572 4.875 4.320 -0.029 0.000 0.258 232 K C 0.568 177.210 176.600 0.069 0.000 0.951 232 K CA -0.251 56.089 56.287 0.089 0.000 0.844 232 K CB 1.918 34.451 32.500 0.055 0.000 1.099 232 K HN 0.861 nan 8.250 nan 0.000 0.435 233 A N 3.237 126.079 122.820 0.037 0.000 1.869 233 A HA -0.255 4.048 4.320 -0.029 0.000 0.218 233 A C 1.637 179.206 177.584 -0.024 0.000 1.203 233 A CA 2.054 54.092 52.037 0.003 0.000 0.638 233 A CB -0.507 18.489 19.000 -0.006 0.000 0.831 233 A HN 0.846 nan 8.150 nan 0.000 0.450 234 E N 0.765 120.955 120.200 -0.017 0.000 2.208 234 E HA -0.255 4.078 4.350 -0.029 0.000 0.202 234 E C 0.640 177.215 176.600 -0.042 0.000 1.014 234 E CA 1.654 58.037 56.400 -0.029 0.000 0.819 234 E CB -0.891 28.800 29.700 -0.015 0.000 0.735 234 E HN 0.684 nan 8.360 nan 0.000 0.469 235 D N -0.032 120.353 120.400 -0.025 0.000 2.340 235 D HA 0.057 4.679 4.640 -0.029 0.000 0.220 235 D C 0.517 176.728 176.300 -0.147 0.000 1.039 235 D CA 0.201 54.181 54.000 -0.034 0.000 0.866 235 D CB 0.094 40.925 40.800 0.051 0.000 0.913 235 D HN 0.157 nan 8.370 nan 0.000 0.523 236 M N 1.768 121.250 119.600 -0.197 0.000 2.249 236 M HA 0.276 4.738 4.480 -0.029 0.000 0.351 236 M C -2.270 173.767 176.300 -0.437 0.000 1.180 236 M CA -2.111 52.952 55.300 -0.395 0.000 1.127 236 M CB 0.279 32.739 32.600 -0.233 0.000 1.546 236 M HN -0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.168 nan 4.420 nan 0.000 0.266 237 P C -0.710 176.415 177.300 -0.292 0.000 1.195 237 P CA -0.200 62.624 63.100 -0.460 0.000 0.768 237 P CB 0.223 31.600 31.700 -0.538 0.000 0.838 238 A N 5.252 127.941 122.820 -0.218 0.000 2.351 238 A HA 0.499 4.801 4.320 -0.029 0.000 0.257 238 A C -1.994 175.478 177.584 -0.186 0.000 1.087 238 A CA -1.228 50.702 52.037 -0.179 0.000 0.798 238 A CB -1.006 17.906 19.000 -0.148 0.000 1.033 238 A HN 0.437 nan 8.150 nan 0.000 0.488 239 P HA 0.271 nan 4.420 nan 0.000 0.271 239 P C -0.802 176.361 177.300 -0.227 0.000 1.216 239 P CA 0.174 63.150 63.100 -0.207 0.000 0.776 239 P CB 0.378 31.950 31.700 -0.214 0.000 0.881 240 I N 4.178 124.585 120.570 -0.271 0.000 2.312 240 I HA 0.341 4.493 4.170 -0.029 0.000 0.291 240 I C 1.051 177.010 176.117 -0.264 0.000 1.031 240 I CA -0.235 60.888 61.300 -0.294 0.000 1.293 240 I CB 0.191 37.889 38.000 -0.504 0.000 1.403 240 I HN 0.311 nan 8.210 nan 0.000 0.484 241 R N 4.591 125.024 120.500 -0.112 0.000 2.752 241 R HA 0.838 5.160 4.340 -0.029 0.000 0.271 241 R C -0.998 175.337 176.300 0.059 0.000 1.026 241 R CA -1.089 54.977 56.100 -0.058 0.000 0.901 241 R CB 1.100 31.117 30.300 -0.471 0.000 1.243 241 R HN 0.501 nan 8.270 nan 0.000 0.463 242 A N 0.505 123.488 122.820 0.273 0.000 2.267 242 A HA 0.105 4.407 4.320 -0.029 0.000 0.271 242 A C 1.176 178.832 177.584 0.119 0.000 1.131 242 A CA 0.187 52.275 52.037 0.085 0.000 0.818 242 A CB 0.094 19.237 19.000 0.237 0.000 1.118 242 A HN 1.010 nan 8.150 nan 0.000 0.501 243 E N 0.039 120.247 120.200 0.013 0.000 2.072 243 E HA -0.139 4.194 4.350 -0.029 0.000 0.191 243 E C 0.293 176.941 176.600 0.079 0.000 0.985 243 E CA 1.231 57.639 56.400 0.014 0.000 0.801 243 E CB -0.240 29.442 29.700 -0.029 0.000 0.750 243 E HN 0.756 nan 8.360 nan 0.000 0.452 244 N N -0.689 118.032 118.700 0.034 0.000 2.647 244 N HA 0.162 4.885 4.740 -0.029 0.000 0.266 244 N C -2.600 172.688 175.510 -0.371 0.000 1.373 244 N CA -1.684 51.328 53.050 -0.063 0.000 0.807 244 N CB 1.933 40.393 38.487 -0.044 0.000 1.513 244 N HN -0.313 nan 8.380 nan 0.000 0.505 245 P HA -0.132 nan 4.420 nan 0.000 0.215 245 P C 0.491 177.650 177.300 -0.236 0.000 1.157 245 P CA 1.625 64.384 63.100 -0.569 0.000 0.874 245 P CB 0.113 31.631 31.700 -0.303 0.000 0.790 246 D N -0.922 119.400 120.400 -0.131 0.000 2.123 246 D HA -0.136 4.486 4.640 -0.029 0.000 0.196 246 D C 2.017 178.300 176.300 -0.027 0.000 0.992 246 D CA 1.588 55.553 54.000 -0.058 0.000 0.833 246 D CB -0.972 39.805 40.800 -0.038 0.000 0.954 246 D HN 0.059 nan 8.370 nan 0.000 0.455 247 A N 0.625 123.426 122.820 -0.031 0.000 1.908 247 A HA -0.252 4.051 4.320 -0.029 0.000 0.218 247 A C 2.161 179.783 177.584 0.063 0.000 1.181 247 A CA 2.032 54.077 52.037 0.013 0.000 0.627 247 A CB -0.617 18.387 19.000 0.007 0.000 0.818 247 A HN 0.206 nan 8.150 nan 0.000 0.445 248 E N -0.245 119.986 120.200 0.052 0.000 2.017 248 E HA -0.050 4.283 4.350 -0.029 0.000 0.193 248 E C 2.175 178.852 176.600 0.129 0.000 0.997 248 E CA 1.489 57.978 56.400 0.149 0.000 0.804 248 E CB -0.459 29.334 29.700 0.155 0.000 0.757 248 E HN 0.481 nan 8.360 nan 0.000 0.448 249 A N 0.948 123.806 122.820 0.064 0.000 1.954 249 A HA -0.296 4.006 4.320 -0.029 0.000 0.222 249 A C 2.391 180.024 177.584 0.082 0.000 1.199 249 A CA 2.492 54.570 52.037 0.069 0.000 0.657 249 A CB -1.279 17.737 19.000 0.027 0.000 0.823 249 A HN 0.425 nan 8.150 nan 0.000 0.463 250 A N -1.387 121.475 122.820 0.070 0.000 2.178 250 A HA -0.131 4.171 4.320 -0.029 0.000 0.218 250 A C 2.017 179.652 177.584 0.086 0.000 1.157 250 A CA 1.503 53.576 52.037 0.059 0.000 0.689 250 A CB -0.496 18.532 19.000 0.046 0.000 0.787 250 A HN 0.730 nan 8.150 nan 0.000 0.465 251 Q N -1.176 118.712 119.800 0.147 0.000 2.167 251 Q HA -0.106 4.217 4.340 -0.029 0.000 0.202 251 Q C -0.068 176.060 176.000 0.214 0.000 0.970 251 Q CA 0.999 56.921 55.803 0.199 0.000 0.855 251 Q CB 0.066 28.977 28.738 0.289 0.000 0.911 251 Q HN 0.767 nan 8.270 nan 0.000 0.438 252 H N -2.712 116.393 119.070 0.059 0.000 3.120 252 H HA 0.088 4.627 4.556 -0.028 0.000 0.314 252 H C -2.522 172.791 175.328 -0.026 0.000 1.151 252 H CA -1.099 54.933 56.048 -0.027 0.000 1.404 252 H CB 1.800 31.537 29.762 -0.042 0.000 2.031 252 H HN -0.173 nan 8.280 nan 0.000 0.513 253 P HA -0.130 nan 4.420 nan 0.000 0.217 253 P C 1.653 178.955 177.300 0.004 0.000 1.148 253 P CA 0.771 63.773 63.100 -0.163 0.000 0.828 253 P CB 0.363 31.887 31.700 -0.293 0.000 0.783 254 L N -1.685 119.642 121.223 0.174 0.000 2.056 254 L HA -0.069 4.254 4.340 -0.029 0.000 0.207 254 L C 2.373 179.380 176.870 0.228 0.000 1.078 254 L CA 1.745 56.657 54.840 0.120 0.000 0.749 254 L CB -1.011 41.150 42.059 0.171 0.000 0.901 254 L HN -0.123 nan 8.230 nan 0.000 0.433 255 M N -0.167 119.614 119.600 0.301 0.000 2.067 255 M HA -0.250 4.212 4.480 -0.029 0.000 0.260 255 M C 2.324 178.732 176.300 0.181 0.000 1.069 255 M CA 2.175 57.616 55.300 0.234 0.000 1.117 255 M CB -0.456 32.273 32.600 0.215 0.000 1.334 255 M HN 0.216 nan 8.290 nan 0.000 0.407 256 K N -1.475 119.007 120.400 0.136 0.000 2.074 256 K HA -0.317 3.985 4.320 -0.029 0.000 0.209 256 K C 2.115 178.773 176.600 0.097 0.000 1.048 256 K CA 2.273 58.615 56.287 0.092 0.000 0.926 256 K CB -0.543 31.992 32.500 0.060 0.000 0.713 256 K HN 0.669 nan 8.250 nan 0.000 0.444 257 H N -1.011 118.045 119.070 -0.023 0.000 2.352 257 H HA -0.181 4.357 4.556 -0.030 0.000 0.299 257 H C 1.528 176.832 175.328 -0.040 0.000 1.097 257 H CA 2.350 58.344 56.048 -0.090 0.000 1.311 257 H CB -0.188 29.359 29.762 -0.359 0.000 1.377 257 H HN 0.310 nan 8.280 nan 0.000 0.504 258 Y N -0.098 120.224 120.300 0.038 0.000 2.263 258 Y HA -0.113 4.419 4.550 -0.029 0.000 0.292 258 Y C 2.564 178.469 175.900 0.008 0.000 1.130 258 Y CA 0.764 58.862 58.100 -0.004 0.000 1.179 258 Y CB -0.197 38.299 38.460 0.059 0.000 0.998 258 Y HN 0.273 nan 8.280 nan 0.000 0.532 259 I N 0.231 120.892 120.570 0.152 0.000 2.127 259 I HA -0.305 3.848 4.170 -0.029 0.000 0.241 259 I C 1.474 177.615 176.117 0.039 0.000 1.075 259 I CA 1.758 63.111 61.300 0.088 0.000 1.334 259 I CB -1.035 36.999 38.000 0.056 0.000 1.040 259 I HN 0.207 nan 8.210 nan 0.000 0.405 260 D N -0.600 119.809 120.400 0.015 0.000 2.350 260 D HA -0.139 4.483 4.640 -0.029 0.000 0.216 260 D C 1.726 177.858 176.300 -0.279 0.000 0.968 260 D CA 1.141 55.081 54.000 -0.099 0.000 0.894 260 D CB -0.082 40.663 40.800 -0.091 0.000 0.909 260 D HN 0.506 nan 8.370 nan 0.000 0.520 261 H N -1.524 117.468 119.070 -0.129 0.000 3.457 261 H HA 0.350 4.889 4.556 -0.029 0.000 0.255 261 H C 0.373 175.712 175.328 0.019 0.000 1.082 261 H CA -0.385 55.599 56.048 -0.105 0.000 1.189 261 H CB 1.085 30.668 29.762 -0.298 0.000 1.511 261 H HN -0.019 nan 8.280 nan 0.000 0.527 262 I N 3.030 123.705 120.570 0.174 0.000 2.556 262 I HA 0.078 4.231 4.170 -0.029 0.000 0.284 262 I C -0.090 176.138 176.117 0.185 0.000 1.114 262 I CA -0.039 61.390 61.300 0.215 0.000 1.418 262 I CB 0.401 38.531 38.000 0.217 0.000 1.394 262 I HN 0.046 nan 8.210 nan 0.000 0.552 263 R N 6.339 126.971 120.500 0.220 0.000 2.637 263 R HA 0.388 4.711 4.340 -0.029 0.000 0.291 263 R C 0.670 177.134 176.300 0.273 0.000 0.963 263 R CA -0.858 55.358 56.100 0.193 0.000 0.901 263 R CB 1.105 31.492 30.300 0.145 0.000 1.160 263 R HN 0.570 nan 8.270 nan 0.000 0.457 264 R N 0.648 121.311 120.500 0.271 0.000 2.200 264 R HA -0.092 4.230 4.340 -0.029 0.000 0.234 264 R C 1.834 178.356 176.300 0.371 0.000 1.127 264 R CA 1.546 57.889 56.100 0.406 0.000 0.989 264 R CB -0.253 30.284 30.300 0.394 0.000 0.869 264 R HN 0.790 nan 8.270 nan 0.000 0.459 265 G N 0.589 109.521 108.800 0.220 0.000 2.432 265 G HA2 -0.225 3.717 3.960 -0.029 0.000 0.219 265 G HA3 -0.225 3.717 3.960 -0.029 0.000 0.219 265 G C 1.296 176.221 174.900 0.042 0.000 1.135 265 G CA 0.526 45.707 45.100 0.135 0.000 0.767 265 G HN 0.236 nan 8.290 nan 0.000 0.550 266 S N -0.015 115.667 115.700 -0.030 0.000 2.507 266 S HA 0.085 4.537 4.470 -0.029 0.000 0.235 266 S C 1.335 175.439 174.600 -0.827 0.000 0.988 266 S CA 0.645 58.631 58.200 -0.356 0.000 0.944 266 S CB -0.200 62.758 63.200 -0.403 0.000 0.762 266 S HN 0.436 nan 8.310 nan 0.000 0.526 267 F N -1.071 118.712 119.950 -0.278 0.000 2.747 267 F HA 0.424 4.933 4.527 -0.029 0.000 0.305 267 F C -0.176 175.079 175.800 -0.907 0.000 1.065 267 F CA -0.570 56.994 58.000 -0.727 0.000 1.230 267 F CB 0.597 39.141 39.000 -0.760 0.000 1.027 267 F HN -0.006 nan 8.300 nan 0.000 0.607 268 F N -0.662 119.374 119.950 0.143 0.000 2.507 268 F HA 0.363 4.873 4.527 -0.029 0.000 0.328 268 F C 0.027 175.924 175.800 0.161 0.000 1.136 268 F CA -1.464 56.634 58.000 0.164 0.000 0.930 268 F CB 0.470 39.587 39.000 0.195 0.000 1.166 268 F HN -0.202 nan 8.300 nan 0.000 0.436 269 H N 1.709 120.946 119.070 0.278 0.000 2.929 269 H HA 0.399 4.937 4.556 -0.030 0.000 0.317 269 H C 1.127 176.596 175.328 0.234 0.000 1.031 269 H CA 1.076 57.274 56.048 0.250 0.000 1.466 269 H CB 0.681 30.645 29.762 0.336 0.000 1.482 269 H HN 0.870 nan 8.280 nan 0.000 0.561 270 G N 2.620 111.176 108.800 -0.408 0.000 2.212 270 G HA2 -0.284 3.659 3.960 -0.029 0.000 0.266 270 G HA3 -0.284 3.659 3.960 -0.029 0.000 0.266 270 G C 0.571 175.467 174.900 -0.008 0.000 0.978 270 G CA 0.360 45.334 45.100 -0.210 0.000 0.632 270 G HN 0.988 nan 8.290 nan 0.000 0.537 271 A N -0.364 122.510 122.820 0.090 0.000 2.386 271 A HA 0.681 4.984 4.320 -0.029 0.000 0.246 271 A C 0.346 177.994 177.584 0.107 0.000 1.089 271 A CA 0.845 52.960 52.037 0.131 0.000 0.790 271 A CB 0.401 19.556 19.000 0.260 0.000 1.042 271 A HN 0.575 nan 8.150 nan 0.000 0.497 272 E N -1.277 118.978 120.200 0.092 0.000 2.393 272 E HA 0.617 4.950 4.350 -0.029 0.000 0.273 272 E C 0.018 176.667 176.600 0.082 0.000 0.918 272 E CA 0.090 56.537 56.400 0.079 0.000 0.773 272 E CB 2.231 31.962 29.700 0.051 0.000 1.275 272 E HN 1.583 nan 8.360 nan 0.000 0.451 273 G N 0.715 109.561 108.800 0.077 0.000 2.422 273 G HA2 -0.115 3.828 3.960 -0.029 0.000 0.607 273 G HA3 -0.115 3.828 3.960 -0.029 0.000 0.607 273 G C -0.855 174.096 174.900 0.085 0.000 1.270 273 G CA -0.414 44.726 45.100 0.067 0.000 0.992 273 G HN 0.467 nan 8.290 nan 0.000 0.499 274 S N -0.145 115.597 115.700 0.070 0.000 2.513 274 S HA 0.544 4.996 4.470 -0.029 0.000 0.276 274 S C 1.720 176.381 174.600 0.102 0.000 1.254 274 S CA 0.859 59.104 58.200 0.075 0.000 1.053 274 S CB 0.916 64.141 63.200 0.042 0.000 0.958 274 S HN 2.027 nan 8.310 nan 0.000 0.491 275 G N 3.469 112.343 108.800 0.122 0.000 2.443 275 G HA2 -0.070 3.872 3.960 -0.029 0.000 0.219 275 G HA3 -0.070 3.872 3.960 -0.029 0.000 0.219 275 G C 1.510 176.457 174.900 0.079 0.000 1.131 275 G CA 0.717 45.882 45.100 0.109 0.000 0.775 275 G HN 0.937 nan 8.290 nan 0.000 0.547 276 A N 0.781 123.651 122.820 0.084 0.000 1.978 276 A HA -0.034 4.269 4.320 -0.029 0.000 0.220 276 A C 2.501 180.164 177.584 0.132 0.000 1.170 276 A CA 2.482 54.586 52.037 0.111 0.000 0.636 276 A CB -0.725 18.314 19.000 0.067 0.000 0.810 276 A HN 0.549 nan 8.150 nan 0.000 0.448 277 T N -2.484 112.122 114.554 0.086 0.000 3.086 277 T HA 0.433 4.765 4.350 -0.029 0.000 0.250 277 T C 0.416 175.150 174.700 0.058 0.000 1.074 277 T CA -0.376 61.766 62.100 0.070 0.000 0.988 277 T CB -0.561 68.332 68.868 0.041 0.000 0.988 277 T HN 0.202 nan 8.240 nan 0.000 0.530 278 L N 3.740 124.997 121.223 0.057 0.000 2.540 278 L HA 0.216 4.538 4.340 -0.029 0.000 0.276 278 L C 0.722 177.599 176.870 0.010 0.000 1.212 278 L CA -0.465 54.392 54.840 0.028 0.000 0.893 278 L CB 0.036 42.118 42.059 0.038 0.000 1.138 278 L HN 0.438 nan 8.230 nan 0.000 0.491 279 D N 1.041 121.437 120.400 -0.007 0.000 2.414 279 D HA -0.035 4.587 4.640 -0.029 0.000 0.251 279 D C 0.873 177.148 176.300 -0.043 0.000 1.252 279 D CA -0.454 53.534 54.000 -0.019 0.000 0.999 279 D CB 0.518 41.306 40.800 -0.019 0.000 1.093 279 D HN 0.635 nan 8.370 nan 0.000 0.515 280 E N -0.685 119.483 120.200 -0.054 0.000 2.152 280 E HA -0.084 4.249 4.350 -0.029 0.000 0.192 280 E C 1.942 178.502 176.600 -0.067 0.000 0.983 280 E CA 1.016 57.372 56.400 -0.074 0.000 0.818 280 E CB -0.613 29.039 29.700 -0.081 0.000 0.758 280 E HN 0.607 nan 8.360 nan 0.000 0.467 281 G N 0.920 109.689 108.800 -0.052 0.000 2.404 281 G HA2 -0.280 3.663 3.960 -0.029 0.000 0.215 281 G HA3 -0.280 3.663 3.960 -0.029 0.000 0.215 281 G C 1.347 176.219 174.900 -0.045 0.000 1.174 281 G CA 0.831 45.903 45.100 -0.046 0.000 0.780 281 G HN 0.325 nan 8.290 nan 0.000 0.537 282 E N 0.016 120.188 120.200 -0.048 0.000 2.085 282 E HA -0.075 4.257 4.350 -0.029 0.000 0.194 282 E C 2.487 179.064 176.600 -0.039 0.000 0.994 282 E CA 0.676 57.042 56.400 -0.057 0.000 0.801 282 E CB -0.150 29.507 29.700 -0.071 0.000 0.743 282 E HN 0.463 nan 8.360 nan 0.000 0.453 283 I N 0.628 121.171 120.570 -0.045 0.000 2.315 283 I HA -0.250 3.902 4.170 -0.029 0.000 0.248 283 I C 2.408 178.479 176.117 -0.077 0.000 1.117 283 I CA 1.043 62.308 61.300 -0.060 0.000 1.404 283 I CB -0.233 37.708 38.000 -0.097 0.000 1.071 283 I HN 0.055 nan 8.210 nan 0.000 0.419 284 R N 0.197 120.652 120.500 -0.075 0.000 2.115 284 R HA -0.208 4.115 4.340 -0.029 0.000 0.230 284 R C 2.272 178.549 176.300 -0.037 0.000 1.111 284 R CA 1.102 57.155 56.100 -0.077 0.000 0.976 284 R CB -0.257 29.995 30.300 -0.080 0.000 0.870 284 R HN 0.253 nan 8.270 nan 0.000 0.445 285 Q N 0.999 120.790 119.800 -0.016 0.000 2.119 285 Q HA -0.129 4.193 4.340 -0.029 0.000 0.201 285 Q C 1.953 177.987 176.000 0.056 0.000 0.972 285 Q CA 1.590 57.407 55.803 0.023 0.000 0.847 285 Q CB -0.098 28.650 28.738 0.017 0.000 0.903 285 Q HN 0.308 nan 8.270 nan 0.000 0.433 286 M N -0.707 118.920 119.600 0.045 0.000 2.132 286 M HA -0.168 4.294 4.480 -0.029 0.000 0.263 286 M C 1.830 178.069 176.300 -0.101 0.000 1.065 286 M CA 1.562 56.893 55.300 0.051 0.000 1.122 286 M CB -0.023 32.634 32.600 0.095 0.000 1.365 286 M HN 0.093 nan 8.290 nan 0.000 0.411 287 R N 0.247 120.678 120.500 -0.115 0.000 2.096 287 R HA -0.099 4.224 4.340 -0.029 0.000 0.235 287 R C 2.322 178.670 176.300 0.081 0.000 1.127 287 R CA 1.470 57.522 56.100 -0.079 0.000 0.968 287 R CB -0.577 29.677 30.300 -0.076 0.000 0.861 287 R HN 0.545 nan 8.270 nan 0.000 0.440 288 A N 0.497 123.363 122.820 0.077 0.000 1.873 288 A HA -0.139 4.163 4.320 -0.029 0.000 0.215 288 A C 2.165 179.870 177.584 0.203 0.000 1.186 288 A CA 1.918 54.047 52.037 0.154 0.000 0.616 288 A CB -0.841 18.245 19.000 0.145 0.000 0.823 288 A HN 0.309 nan 8.150 nan 0.000 0.442 289 T N -1.383 113.274 114.554 0.172 0.000 2.720 289 T HA -0.221 4.111 4.350 -0.029 0.000 0.268 289 T C 1.785 176.580 174.700 0.159 0.000 1.037 289 T CA 1.661 63.882 62.100 0.203 0.000 1.144 289 T CB -0.537 68.477 68.868 0.244 0.000 0.864 289 T HN 0.521 nan 8.240 nan 0.000 0.444 290 Y N 1.456 121.697 120.300 -0.099 0.000 2.097 290 Y HA -0.268 4.264 4.550 -0.031 0.000 0.282 290 Y C 2.661 178.453 175.900 -0.180 0.000 1.152 290 Y CA 0.897 58.855 58.100 -0.237 0.000 1.136 290 Y CB -0.881 37.300 38.460 -0.464 0.000 0.975 290 Y HN 0.227 nan 8.280 nan 0.000 0.498 291 C N 0.360 119.688 119.300 0.047 0.000 2.411 291 C HA -0.173 4.270 4.460 -0.029 0.000 0.279 291 C C 2.974 178.003 174.990 0.066 0.000 1.288 291 C CA 1.123 60.086 59.018 -0.091 0.000 1.764 291 C CB -1.903 25.651 27.740 -0.311 0.000 1.974 291 C HN 0.846 nan 8.230 nan 0.000 0.498 292 G N 0.676 109.615 108.800 0.231 0.000 2.491 292 G HA2 -0.213 3.729 3.960 -0.029 0.000 0.218 292 G HA3 -0.213 3.729 3.960 -0.029 0.000 0.218 292 G C 1.503 176.415 174.900 0.020 0.000 1.180 292 G CA 0.900 46.174 45.100 0.289 0.000 0.774 292 G HN 0.540 nan 8.290 nan 0.000 0.562 293 L N -0.031 121.114 121.223 -0.129 0.000 2.109 293 L HA 0.076 4.399 4.340 -0.029 0.000 0.207 293 L C 2.834 179.450 176.870 -0.424 0.000 1.086 293 L CA 0.356 55.030 54.840 -0.277 0.000 0.760 293 L CB -0.340 41.582 42.059 -0.228 0.000 0.910 293 L HN 0.173 nan 8.230 nan 0.000 0.437 294 I N -0.277 119.961 120.570 -0.554 0.000 2.118 294 I HA -0.327 3.826 4.170 -0.029 0.000 0.241 294 I C 2.450 178.344 176.117 -0.372 0.000 1.070 294 I CA 1.805 62.660 61.300 -0.741 0.000 1.327 294 I CB -0.449 36.921 38.000 -1.049 0.000 1.034 294 I HN 0.253 nan 8.210 nan 0.000 0.405 295 T N -0.491 113.955 114.554 -0.180 0.000 2.867 295 T HA -0.207 4.126 4.350 -0.029 0.000 0.268 295 T C 1.740 176.364 174.700 -0.126 0.000 1.057 295 T CA 1.316 63.410 62.100 -0.010 0.000 1.136 295 T CB -0.237 68.783 68.868 0.253 0.000 0.874 295 T HN 0.446 nan 8.240 nan 0.000 0.466 296 E N 0.832 120.719 120.200 -0.522 0.000 2.077 296 E HA -0.121 4.211 4.350 -0.029 0.000 0.193 296 E C 2.032 178.406 176.600 -0.377 0.000 0.989 296 E CA 1.003 56.910 56.400 -0.822 0.000 0.800 296 E CB -0.266 28.692 29.700 -1.237 0.000 0.746 296 E HN 0.494 nan 8.360 nan 0.000 0.452 297 I N 0.970 121.329 120.570 -0.353 0.000 2.179 297 I HA -0.257 3.895 4.170 -0.029 0.000 0.242 297 I C 2.291 178.250 176.117 -0.264 0.000 1.088 297 I CA 1.716 62.782 61.300 -0.391 0.000 1.357 297 I CB -0.315 37.476 38.000 -0.349 0.000 1.051 297 I HN 0.225 nan 8.210 nan 0.000 0.409 298 D N 0.852 121.173 120.400 -0.132 0.000 2.104 298 D HA -0.243 4.379 4.640 -0.029 0.000 0.194 298 D C 1.743 177.974 176.300 -0.115 0.000 0.994 298 D CA 1.531 55.476 54.000 -0.092 0.000 0.830 298 D CB 0.070 40.863 40.800 -0.011 0.000 0.959 298 D HN 0.199 nan 8.370 nan 0.000 0.452 299 D N -0.664 119.699 120.400 -0.062 0.000 2.133 299 D HA -0.161 4.461 4.640 -0.029 0.000 0.195 299 D C 2.173 178.442 176.300 -0.051 0.000 0.997 299 D CA 0.801 54.793 54.000 -0.013 0.000 0.840 299 D CB -0.545 40.309 40.800 0.089 0.000 0.947 299 D HN 0.361 nan 8.370 nan 0.000 0.452 300 C N 0.174 119.423 119.300 -0.084 0.000 2.440 300 C HA 0.000 4.443 4.460 -0.029 0.000 0.278 300 C C 2.869 177.791 174.990 -0.113 0.000 1.295 300 C CA 0.001 58.992 59.018 -0.044 0.000 1.738 300 C CB -1.030 26.718 27.740 0.014 0.000 1.987 300 C HN 0.364 nan 8.230 nan 0.000 0.492 301 L N 1.133 122.195 121.223 -0.267 0.000 2.131 301 L HA -0.044 4.279 4.340 -0.029 0.000 0.210 301 L C 2.818 179.240 176.870 -0.748 0.000 1.092 301 L CA 1.474 55.969 54.840 -0.575 0.000 0.759 301 L CB -1.243 40.362 42.059 -0.756 0.000 0.903 301 L HN 0.504 nan 8.230 nan 0.000 0.435 302 G N 0.450 109.012 108.800 -0.397 0.000 2.556 302 G HA2 -0.313 3.630 3.960 -0.029 0.000 0.220 302 G HA3 -0.313 3.630 3.960 -0.029 0.000 0.220 302 G C 1.751 176.630 174.900 -0.036 0.000 1.156 302 G CA 0.952 45.955 45.100 -0.162 0.000 0.766 302 G HN 0.349 nan 8.290 nan 0.000 0.583 303 R N -0.402 120.085 120.500 -0.021 0.000 2.073 303 R HA 0.050 4.373 4.340 -0.029 0.000 0.229 303 R C 2.707 179.081 176.300 0.125 0.000 1.120 303 R CA 1.037 57.171 56.100 0.058 0.000 0.967 303 R CB -0.502 29.830 30.300 0.054 0.000 0.862 303 R HN 0.319 nan 8.270 nan 0.000 0.436 304 V N 0.775 120.748 119.914 0.098 0.000 2.307 304 V HA -0.223 3.880 4.120 -0.029 0.000 0.245 304 V C 2.079 178.446 176.094 0.455 0.000 1.045 304 V CA 1.633 64.067 62.300 0.223 0.000 1.024 304 V CB -0.544 31.381 31.823 0.171 0.000 0.651 304 V HN 0.137 nan 8.190 nan 0.000 0.449 305 F N 1.044 121.128 119.950 0.223 0.000 2.216 305 F HA -0.105 4.404 4.527 -0.030 0.000 0.300 305 F C 2.496 178.379 175.800 0.138 0.000 1.085 305 F CA 0.782 58.940 58.000 0.262 0.000 1.326 305 F CB -1.652 37.446 39.000 0.163 0.000 1.027 305 F HN 0.147 nan 8.300 nan 0.000 0.497 306 A N -0.619 122.375 122.820 0.290 0.000 1.883 306 A HA -0.281 4.021 4.320 -0.029 0.000 0.217 306 A C 2.176 179.867 177.584 0.178 0.000 1.186 306 A CA 1.686 53.823 52.037 0.168 0.000 0.624 306 A CB -1.536 17.545 19.000 0.135 0.000 0.822 306 A HN 0.424 nan 8.150 nan 0.000 0.444 307 Y N 0.341 120.729 120.300 0.147 0.000 2.314 307 Y HA -0.042 4.490 4.550 -0.030 0.000 0.293 307 Y C 1.899 177.893 175.900 0.157 0.000 1.129 307 Y CA 1.480 59.653 58.100 0.123 0.000 1.201 307 Y CB -0.179 38.339 38.460 0.097 0.000 0.999 307 Y HN 0.211 nan 8.280 nan 0.000 0.541 308 L N -0.442 120.897 121.223 0.194 0.000 2.093 308 L HA -0.186 4.137 4.340 -0.029 0.000 0.208 308 L C 2.041 178.989 176.870 0.130 0.000 1.085 308 L CA 1.305 56.263 54.840 0.197 0.000 0.755 308 L CB -0.547 41.769 42.059 0.427 0.000 0.904 308 L HN 0.150 nan 8.230 nan 0.000 0.435 309 D N 0.298 120.769 120.400 0.118 0.000 2.084 309 D HA -0.176 4.446 4.640 -0.029 0.000 0.194 309 D C 2.088 178.368 176.300 -0.032 0.000 0.990 309 D CA 1.196 55.207 54.000 0.018 0.000 0.826 309 D CB -0.089 40.668 40.800 -0.073 0.000 0.971 309 D HN 0.342 nan 8.370 nan 0.000 0.453 310 E N -0.201 119.957 120.200 -0.070 0.000 2.097 310 E HA -0.159 4.174 4.350 -0.029 0.000 0.196 310 E C 1.844 178.360 176.600 -0.141 0.000 1.000 310 E CA 1.748 58.088 56.400 -0.099 0.000 0.804 310 E CB -0.103 29.538 29.700 -0.097 0.000 0.740 310 E HN 0.357 nan 8.360 nan 0.000 0.454 311 T N -3.125 111.282 114.554 -0.244 0.000 3.107 311 T HA 0.276 4.608 4.350 -0.029 0.000 0.249 311 T C 1.355 176.017 174.700 -0.063 0.000 1.096 311 T CA 0.227 62.203 62.100 -0.208 0.000 1.012 311 T CB 0.590 69.225 68.868 -0.388 0.000 0.977 311 T HN 0.283 nan 8.240 nan 0.000 0.527 312 G N 1.397 110.188 108.800 -0.016 0.000 2.176 312 G HA2 -0.279 3.664 3.960 -0.029 0.000 0.252 312 G HA3 -0.279 3.664 3.960 -0.029 0.000 0.252 312 G C 0.495 175.443 174.900 0.080 0.000 1.024 312 G CA 0.451 45.574 45.100 0.038 0.000 0.755 312 G HN 0.572 nan 8.290 nan 0.000 0.507 313 Q N -1.692 118.175 119.800 0.112 0.000 2.392 313 Q HA 0.102 4.424 4.340 -0.029 0.000 0.219 313 Q C 2.080 178.176 176.000 0.160 0.000 0.895 313 Q CA -0.004 55.886 55.803 0.144 0.000 0.929 313 Q CB 0.052 28.913 28.738 0.204 0.000 1.077 313 Q HN 0.689 nan 8.270 nan 0.000 0.532 314 W N 2.544 123.849 121.300 0.008 0.000 2.290 314 W HA -0.292 4.350 4.660 -0.031 0.000 0.323 314 W C 0.474 176.975 176.519 -0.030 0.000 1.260 314 W CA 1.940 59.267 57.345 -0.030 0.000 1.266 314 W CB 0.012 29.438 29.460 -0.057 0.000 1.149 314 W HN 0.171 nan 8.180 nan 0.000 0.482 315 D N -0.186 120.296 120.400 0.137 0.000 2.348 315 D HA -0.101 4.522 4.640 -0.029 0.000 0.216 315 D C 1.121 177.422 176.300 0.001 0.000 0.970 315 D CA 1.123 55.152 54.000 0.048 0.000 0.889 315 D CB -0.424 40.447 40.800 0.118 0.000 0.912 315 D HN 0.192 nan 8.370 nan 0.000 0.524 316 D N -0.413 119.990 120.400 0.005 0.000 2.349 316 D HA 0.032 4.654 4.640 -0.029 0.000 0.214 316 D C -0.060 176.255 176.300 0.025 0.000 1.063 316 D CA 0.379 54.401 54.000 0.037 0.000 0.847 316 D CB 0.564 41.389 40.800 0.041 0.000 0.933 316 D HN -0.010 nan 8.370 nan 0.000 0.513 317 T N 1.287 115.762 114.554 -0.133 0.000 2.770 317 T HA 0.306 4.638 4.350 -0.029 0.000 0.283 317 T C -0.118 174.326 174.700 -0.427 0.000 0.988 317 T CA -0.662 61.280 62.100 -0.263 0.000 0.957 317 T CB 1.998 70.694 68.868 -0.287 0.000 0.930 317 T HN -0.120 nan 8.240 nan 0.000 0.443 318 L N 5.231 126.080 121.223 -0.624 0.000 2.433 318 L HA 0.427 4.750 4.340 -0.029 0.000 0.275 318 L C -0.788 175.748 176.870 -0.556 0.000 1.128 318 L CA 0.273 54.606 54.840 -0.846 0.000 0.875 318 L CB -0.326 40.755 42.059 -1.629 0.000 1.171 318 L HN 0.594 nan 8.230 nan 0.000 0.463 319 I N 6.784 127.069 120.570 -0.474 0.000 2.362 319 I HA 0.367 4.519 4.170 -0.029 0.000 0.289 319 I C -0.469 175.496 176.117 -0.253 0.000 0.994 319 I CA -0.334 60.761 61.300 -0.342 0.000 1.158 319 I CB 1.310 39.067 38.000 -0.406 0.000 1.315 319 I HN 0.491 nan 8.210 nan 0.000 0.451 320 I N 6.481 126.935 120.570 -0.193 0.000 2.406 320 I HA 0.354 4.506 4.170 -0.029 0.000 0.290 320 I C -0.924 175.142 176.117 -0.086 0.000 0.999 320 I CA -0.633 60.573 61.300 -0.156 0.000 1.124 320 I CB 1.848 39.732 38.000 -0.193 0.000 1.289 320 I HN 0.405 nan 8.210 nan 0.000 0.441 321 F N 6.400 126.223 119.950 -0.212 0.000 2.467 321 F HA 0.723 5.231 4.527 -0.032 0.000 0.336 321 F C -0.208 175.424 175.800 -0.279 0.000 1.123 321 F CA 0.095 57.957 58.000 -0.229 0.000 0.964 321 F CB 1.625 40.498 39.000 -0.211 0.000 1.136 321 F HN 0.456 nan 8.300 nan 0.000 0.447 322 T N 3.024 116.970 114.554 -1.013 0.000 2.665 322 T HA 0.515 4.847 4.350 -0.029 0.000 0.303 322 T C -1.768 172.443 174.700 -0.815 0.000 1.334 322 T CA -0.524 61.108 62.100 -0.781 0.000 1.011 322 T CB 1.486 70.114 68.868 -0.400 0.000 1.573 322 T HN 0.716 nan 8.240 nan 0.000 0.492 323 S N -0.327 115.087 115.700 -0.477 0.000 2.568 323 S HA 0.474 4.927 4.470 -0.029 0.000 0.293 323 S C 0.571 175.032 174.600 -0.231 0.000 1.089 323 S CA -0.118 57.870 58.200 -0.352 0.000 0.945 323 S CB 1.466 64.517 63.200 -0.248 0.000 1.077 323 S HN 0.818 nan 8.310 nan 0.000 0.485 324 D N 1.719 121.969 120.400 -0.250 0.000 2.144 324 D HA 0.015 4.637 4.640 -0.029 0.000 0.200 324 D C 0.539 176.808 176.300 -0.052 0.000 0.978 324 D CA 1.628 55.550 54.000 -0.130 0.000 0.833 324 D CB -0.447 40.325 40.800 -0.045 0.000 0.961 324 D HN 0.816 nan 8.370 nan 0.000 0.470 325 H N -4.060 114.991 119.070 -0.031 0.000 2.932 325 H HA 0.641 5.179 4.556 -0.030 0.000 0.307 325 H C 0.253 175.549 175.328 -0.053 0.000 1.391 325 H CA -0.835 55.169 56.048 -0.074 0.000 1.130 325 H CB 0.991 30.686 29.762 -0.112 0.000 1.836 325 H HN 0.036 nan 8.280 nan 0.000 0.522 326 G N -0.879 107.954 108.800 0.054 0.000 2.582 326 G HA2 0.477 4.420 3.960 -0.029 0.000 0.232 326 G HA3 0.477 4.420 3.960 -0.029 0.000 0.232 326 G C -0.890 174.052 174.900 0.070 0.000 1.458 326 G CA -0.202 44.920 45.100 0.036 0.000 1.062 326 G HN 0.859 nan 8.290 nan 0.000 0.566 327 E N -2.251 117.928 120.200 -0.035 0.000 2.481 327 E HA 0.188 4.521 4.350 -0.029 0.000 0.301 327 E C 0.483 176.973 176.600 -0.183 0.000 0.948 327 E CA -0.506 55.842 56.400 -0.087 0.000 0.804 327 E CB 1.145 30.801 29.700 -0.073 0.000 1.265 327 E HN 0.186 nan 8.360 nan 0.000 0.406 328 Q N 2.536 122.214 119.800 -0.202 0.000 2.119 328 Q HA 0.052 4.375 4.340 -0.029 0.000 0.201 328 Q C 0.717 176.569 176.000 -0.248 0.000 0.972 328 Q CA 0.955 56.641 55.803 -0.196 0.000 0.847 328 Q CB -0.119 28.505 28.738 -0.189 0.000 0.903 328 Q HN 0.718 nan 8.270 nan 0.000 0.433 329 L N -0.403 120.617 121.223 -0.338 0.000 3.717 329 L HA -0.274 4.049 4.340 -0.029 0.000 0.414 329 L C 0.699 177.376 176.870 -0.322 0.000 1.228 329 L CA 1.461 56.038 54.840 -0.440 0.000 0.918 329 L CB -1.409 40.297 42.059 -0.589 0.000 1.865 329 L HN 0.503 nan 8.230 nan 0.000 0.922 330 G N -2.195 106.447 108.800 -0.263 0.000 2.241 330 G HA2 -0.260 3.682 3.960 -0.029 0.000 0.244 330 G HA3 -0.260 3.682 3.960 -0.029 0.000 0.244 330 G C 0.175 174.954 174.900 -0.201 0.000 0.998 330 G CA 0.113 45.090 45.100 -0.206 0.000 0.621 330 G HN 0.570 nan 8.290 nan 0.000 0.519 331 D N 1.133 121.419 120.400 -0.190 0.000 2.488 331 D HA 0.333 4.956 4.640 -0.029 0.000 0.238 331 D C 1.217 177.476 176.300 -0.068 0.000 1.138 331 D CA 0.573 54.457 54.000 -0.193 0.000 0.873 331 D CB -0.035 40.666 40.800 -0.164 0.000 1.183 331 D HN 0.464 nan 8.370 nan 0.000 0.458 332 H N 1.735 120.740 119.070 -0.108 0.000 2.861 332 H HA -0.223 4.315 4.556 -0.031 0.000 0.289 332 H C 0.114 175.515 175.328 0.122 0.000 1.176 332 H CA 1.186 57.248 56.048 0.023 0.000 1.146 332 H CB -1.616 28.122 29.762 -0.041 0.000 1.330 332 H HN 0.760 nan 8.280 nan 0.000 0.379 333 H N -3.422 115.673 119.070 0.041 0.000 3.080 333 H HA -0.144 4.395 4.556 -0.029 0.000 0.254 333 H C 0.300 175.618 175.328 -0.016 0.000 1.179 333 H CA 1.072 57.127 56.048 0.012 0.000 1.144 333 H CB -1.293 28.492 29.762 0.039 0.000 1.261 333 H HN 0.353 nan 8.280 nan 0.000 0.333 334 L N 0.550 121.787 121.223 0.024 0.000 2.331 334 L HA 0.519 4.841 4.340 -0.029 0.000 0.275 334 L C -0.230 176.524 176.870 -0.193 0.000 1.022 334 L CA -1.125 53.680 54.840 -0.059 0.000 0.812 334 L CB 1.237 43.245 42.059 -0.085 0.000 1.257 334 L HN -0.078 nan 8.230 nan 0.000 0.435 335 L N 1.865 122.910 121.223 -0.296 0.000 2.356 335 L HA 0.895 5.217 4.340 -0.029 0.000 0.277 335 L C 0.306 176.872 176.870 -0.507 0.000 0.996 335 L CA 0.029 54.473 54.840 -0.660 0.000 0.822 335 L CB 0.998 42.344 42.059 -1.189 0.000 1.256 335 L HN 0.806 nan 8.230 nan 0.000 0.413 336 G N 2.863 111.472 108.800 -0.318 0.000 2.306 336 G HA2 0.103 4.046 3.960 -0.029 0.000 0.262 336 G HA3 0.103 4.046 3.960 -0.029 0.000 0.262 336 G C -1.416 173.421 174.900 -0.105 0.000 1.263 336 G CA -0.576 44.567 45.100 0.071 0.000 1.088 336 G HN 0.603 nan 8.290 nan 0.000 0.489 337 K N 0.018 120.314 120.400 -0.173 0.000 2.572 337 K HA 0.672 4.975 4.320 -0.029 0.000 0.244 337 K C -0.887 175.434 176.600 -0.464 0.000 0.965 337 K CA -0.491 55.585 56.287 -0.352 0.000 0.943 337 K CB 1.257 33.505 32.500 -0.420 0.000 1.154 337 K HN 1.541 nan 8.250 nan 0.000 0.447 338 I N -1.744 118.445 120.570 -0.635 0.000 2.984 338 I HA 0.757 4.909 4.170 -0.029 0.000 0.303 338 I C 0.396 175.909 176.117 -1.007 0.000 1.381 338 I CA 0.105 60.835 61.300 -0.950 0.000 0.988 338 I CB 1.465 38.840 38.000 -1.042 0.000 1.307 338 I HN 0.757 nan 8.210 nan 0.000 0.460 339 G N 2.679 110.703 108.800 -1.293 0.000 2.514 339 G HA2 -0.272 3.671 3.960 -0.029 0.000 0.265 339 G HA3 -0.272 3.671 3.960 -0.029 0.000 0.265 339 G C 0.042 174.844 174.900 -0.163 0.000 1.150 339 G CA 1.265 46.035 45.100 -0.551 0.000 0.959 339 G HN 1.929 nan 8.290 nan 0.000 0.556 340 Y N -0.366 119.979 120.300 0.075 0.000 2.499 340 Y HA 0.506 5.038 4.550 -0.031 0.000 0.253 340 Y C 0.802 176.809 175.900 0.179 0.000 1.105 340 Y CA -0.302 57.891 58.100 0.154 0.000 1.240 340 Y CB -0.532 37.961 38.460 0.054 0.000 1.289 340 Y HN 0.455 nan 8.280 nan 0.000 0.534 341 N N 1.276 119.955 118.700 -0.035 0.000 2.441 341 N HA 0.286 5.008 4.740 -0.029 0.000 0.251 341 N C 1.246 176.844 175.510 0.147 0.000 1.242 341 N CA 0.457 53.482 53.050 -0.042 0.000 0.898 341 N CB 1.109 39.421 38.487 -0.291 0.000 1.100 341 N HN 0.423 nan 8.380 nan 0.000 0.443 342 A N 2.072 124.953 122.820 0.102 0.000 1.978 342 A HA -0.208 4.094 4.320 -0.029 0.000 0.220 342 A C 1.756 179.382 177.584 0.070 0.000 1.170 342 A CA 1.291 53.388 52.037 0.100 0.000 0.636 342 A CB -0.367 18.666 19.000 0.056 0.000 0.810 342 A HN 0.842 nan 8.150 nan 0.000 0.448 343 E N -0.044 120.179 120.200 0.038 0.000 2.418 343 E HA -0.034 4.299 4.350 -0.029 0.000 0.197 343 E C 1.583 178.143 176.600 -0.066 0.000 1.026 343 E CA 1.095 57.497 56.400 0.003 0.000 0.862 343 E CB -0.633 29.066 29.700 -0.002 0.000 0.799 343 E HN 0.434 nan 8.360 nan 0.000 0.518 344 S N -0.152 115.468 115.700 -0.134 0.000 2.461 344 S HA 0.109 4.561 4.470 -0.029 0.000 0.228 344 S C 1.076 175.347 174.600 -0.550 0.000 1.005 344 S CA 0.442 58.418 58.200 -0.373 0.000 0.942 344 S CB -0.146 62.690 63.200 -0.607 0.000 0.776 344 S HN 0.266 nan 8.310 nan 0.000 0.514 345 F N 0.652 120.462 119.950 -0.234 0.000 2.694 345 F HA 0.336 4.845 4.527 -0.030 0.000 0.292 345 F C 1.040 176.683 175.800 -0.262 0.000 1.121 345 F CA -0.367 57.425 58.000 -0.347 0.000 1.352 345 F CB 0.216 38.688 39.000 -0.880 0.000 1.107 345 F HN -0.261 nan 8.300 nan 0.000 0.597 346 R N 2.365 122.855 120.500 -0.017 0.000 2.316 346 R HA 0.461 4.784 4.340 -0.029 0.000 0.314 346 R C -0.565 175.767 176.300 0.055 0.000 1.069 346 R CA -0.059 56.051 56.100 0.017 0.000 0.959 346 R CB 0.294 30.624 30.300 0.051 0.000 0.987 346 R HN 0.232 nan 8.270 nan 0.000 0.446 347 I N 0.324 120.939 120.570 0.075 0.000 2.969 347 I HA 0.596 4.748 4.170 -0.029 0.000 0.307 347 I C -2.698 173.503 176.117 0.141 0.000 1.149 347 I CA -3.490 57.865 61.300 0.091 0.000 1.008 347 I CB 2.461 40.492 38.000 0.052 0.000 1.232 347 I HN 0.297 nan 8.210 nan 0.000 0.435 348 P HA 0.380 nan 4.420 nan 0.000 0.275 348 P C -1.170 176.087 177.300 -0.071 0.000 1.228 348 P CA -0.195 62.918 63.100 0.023 0.000 0.786 348 P CB 0.891 32.561 31.700 -0.049 0.000 0.927 349 L N 3.982 125.162 121.223 -0.071 0.000 2.491 349 L HA 0.417 4.739 4.340 -0.029 0.000 0.267 349 L C -1.518 175.373 176.870 0.034 0.000 0.971 349 L CA -0.470 54.238 54.840 -0.221 0.000 0.857 349 L CB 1.730 43.329 42.059 -0.767 0.000 1.226 349 L HN 0.037 nan 8.230 nan 0.000 0.408 350 V N 6.226 126.180 119.914 0.068 0.000 2.487 350 V HA 0.561 4.663 4.120 -0.029 0.000 0.298 350 V C -0.136 175.963 176.094 0.009 0.000 1.028 350 V CA -0.440 61.894 62.300 0.057 0.000 0.860 350 V CB 1.890 33.695 31.823 -0.030 0.000 0.991 350 V HN 0.566 nan 8.190 nan 0.000 0.427 351 I N 4.615 125.197 120.570 0.020 0.000 2.411 351 I HA 0.442 4.595 4.170 -0.029 0.000 0.284 351 I C -0.102 175.956 176.117 -0.098 0.000 1.012 351 I CA -0.536 60.733 61.300 -0.052 0.000 1.119 351 I CB 1.628 39.640 38.000 0.020 0.000 1.261 351 I HN 0.538 nan 8.210 nan 0.000 0.448 352 K N 5.678 125.967 120.400 -0.185 0.000 2.253 352 K HA 0.194 4.496 4.320 -0.029 0.000 0.277 352 K C -0.432 176.009 176.600 -0.266 0.000 1.053 352 K CA -0.504 55.657 56.287 -0.210 0.000 0.892 352 K CB 1.099 33.428 32.500 -0.286 0.000 1.102 352 K HN 0.472 nan 8.250 nan 0.000 0.469 353 D N 2.652 122.961 120.400 -0.151 0.000 2.384 353 D HA 0.169 4.792 4.640 -0.029 0.000 0.244 353 D C -0.133 176.134 176.300 -0.055 0.000 1.251 353 D CA -0.068 53.885 54.000 -0.078 0.000 0.961 353 D CB 1.085 41.937 40.800 0.087 0.000 1.116 353 D HN 0.636 nan 8.370 nan 0.000 0.484 354 A N -0.120 122.785 122.820 0.143 0.000 2.292 354 A HA 0.579 4.882 4.320 -0.029 0.000 0.265 354 A C 1.091 178.716 177.584 0.069 0.000 1.133 354 A CA 0.401 52.508 52.037 0.117 0.000 0.807 354 A CB -0.674 18.499 19.000 0.289 0.000 1.102 354 A HN 0.929 nan 8.150 nan 0.000 0.502 355 G N -0.652 108.178 108.800 0.050 0.000 2.591 355 G HA2 -0.147 3.795 3.960 -0.029 0.000 0.278 355 G HA3 -0.147 3.795 3.960 -0.029 0.000 0.278 355 G C -0.390 174.537 174.900 0.045 0.000 1.293 355 G CA 0.329 45.457 45.100 0.047 0.000 0.930 355 G HN 1.033 nan 8.290 nan 0.000 0.562 356 Q N 1.458 121.281 119.800 0.038 0.000 2.349 356 Q HA 0.267 4.590 4.340 -0.029 0.000 0.254 356 Q C 0.424 176.435 176.000 0.018 0.000 0.980 356 Q CA -0.216 55.607 55.803 0.033 0.000 0.924 356 Q CB 0.264 29.016 28.738 0.023 0.000 1.209 356 Q HN 0.583 nan 8.270 nan 0.000 0.445 357 N N 2.198 120.909 118.700 0.019 0.000 2.483 357 N HA 0.006 4.728 4.740 -0.029 0.000 0.264 357 N C 1.131 176.632 175.510 -0.015 0.000 1.197 357 N CA -0.135 52.924 53.050 0.016 0.000 0.927 357 N CB 1.003 39.503 38.487 0.021 0.000 1.065 357 N HN 0.459 nan 8.380 nan 0.000 0.461 358 R N 2.174 122.639 120.500 -0.057 0.000 2.280 358 R HA -0.033 4.289 4.340 -0.029 0.000 0.207 358 R C 0.150 176.260 176.300 -0.317 0.000 1.043 358 R CA 1.026 57.014 56.100 -0.188 0.000 1.006 358 R CB -0.031 30.124 30.300 -0.242 0.000 0.885 358 R HN 0.653 nan 8.270 nan 0.000 0.467 359 H N 0.572 119.631 119.070 -0.018 0.000 2.512 359 H HA 0.326 4.867 4.556 -0.025 0.000 0.276 359 H C -0.029 175.278 175.328 -0.036 0.000 1.126 359 H CA -0.177 55.852 56.048 -0.031 0.000 1.060 359 H CB 0.678 30.412 29.762 -0.047 0.000 1.646 359 H HN 0.247 nan 8.280 nan 0.000 0.571 360 A N 0.686 123.532 122.820 0.044 0.000 2.580 360 A HA 0.305 4.607 4.320 -0.029 0.000 0.244 360 A C 1.596 179.196 177.584 0.025 0.000 1.045 360 A CA 1.247 53.296 52.037 0.020 0.000 0.761 360 A CB -0.394 18.612 19.000 0.011 0.000 0.962 360 A HN 0.692 nan 8.150 nan 0.000 0.512 361 G N 1.481 110.285 108.800 0.006 0.000 2.268 361 G HA2 -0.236 3.706 3.960 -0.029 0.000 0.240 361 G HA3 -0.236 3.706 3.960 -0.029 0.000 0.240 361 G C 0.373 175.367 174.900 0.157 0.000 1.010 361 G CA 0.489 45.632 45.100 0.071 0.000 0.618 361 G HN 0.947 nan 8.290 nan 0.000 0.516 362 Q N -0.209 119.633 119.800 0.069 0.000 2.443 362 Q HA 0.618 4.941 4.340 -0.029 0.000 0.232 362 Q C -0.022 175.978 176.000 -0.000 0.000 1.026 362 Q CA 0.161 55.990 55.803 0.042 0.000 0.924 362 Q CB 1.112 29.867 28.738 0.028 0.000 1.256 362 Q HN 0.454 nan 8.270 nan 0.000 0.519 363 I N 1.828 122.379 120.570 -0.033 0.000 2.420 363 I HA 0.131 4.283 4.170 -0.029 0.000 0.282 363 I C -0.456 175.571 176.117 -0.150 0.000 1.019 363 I CA -0.584 60.673 61.300 -0.070 0.000 1.130 363 I CB 1.590 39.583 38.000 -0.012 0.000 1.262 363 I HN 0.536 nan 8.210 nan 0.000 0.454 364 E N 5.259 125.277 120.200 -0.303 0.000 2.338 364 E HA 0.137 4.469 4.350 -0.029 0.000 0.272 364 E C 0.176 176.666 176.600 -0.184 0.000 1.029 364 E CA 0.448 56.642 56.400 -0.343 0.000 0.872 364 E CB 0.932 30.162 29.700 -0.784 0.000 1.015 364 E HN 0.521 nan 8.360 nan 0.000 0.417 365 E N 2.232 122.366 120.200 -0.110 0.000 2.511 365 E HA 0.183 4.516 4.350 -0.029 0.000 0.209 365 E C 0.383 176.923 176.600 -0.101 0.000 0.986 365 E CA -0.009 56.352 56.400 -0.066 0.000 0.974 365 E CB 0.694 30.351 29.700 -0.072 0.000 1.030 365 E HN 0.691 nan 8.360 nan 0.000 0.490 366 G N 1.137 109.903 108.800 -0.057 0.000 2.464 366 G HA2 -0.056 3.886 3.960 -0.029 0.000 0.231 366 G HA3 -0.056 3.886 3.960 -0.029 0.000 0.231 366 G C -0.400 174.603 174.900 0.172 0.000 1.267 366 G CA -0.197 44.909 45.100 0.009 0.000 0.863 366 G HN -0.007 nan 8.290 nan 0.000 0.559 367 F N 1.525 121.716 119.950 0.402 0.000 2.434 367 F HA 0.346 4.896 4.527 0.039 0.000 0.358 367 F C 1.223 177.315 175.800 0.487 0.000 1.136 367 F CA -1.029 57.190 58.000 0.365 0.000 1.157 367 F CB 0.615 39.795 39.000 0.301 0.000 1.167 367 F HN 0.431 nan 8.300 nan 0.000 0.539 368 S N 2.530 118.549 115.700 0.531 0.000 2.593 368 S HA 0.776 5.228 4.470 -0.029 0.000 0.297 368 S C -0.647 174.093 174.600 0.234 0.000 1.112 368 S CA -0.901 57.556 58.200 0.429 0.000 1.043 368 S CB 2.241 65.576 63.200 0.224 0.000 1.054 368 S HN 0.588 nan 8.310 nan 0.000 0.516 369 E N 0.411 120.702 120.200 0.153 0.000 2.312 369 E HA 0.372 4.704 4.350 -0.029 0.000 0.267 369 E C 0.521 177.098 176.600 -0.038 0.000 0.894 369 E CA -0.700 55.664 56.400 -0.061 0.000 0.773 369 E CB 2.023 31.756 29.700 0.055 0.000 1.241 369 E HN 0.742 nan 8.360 nan 0.000 0.432 370 S N 1.566 117.175 115.700 -0.150 0.000 2.400 370 S HA -0.217 4.235 4.470 -0.029 0.000 0.232 370 S C 1.958 176.577 174.600 0.031 0.000 1.025 370 S CA 1.435 59.643 58.200 0.013 0.000 0.993 370 S CB -0.768 62.435 63.200 0.004 0.000 0.808 370 S HN 0.668 nan 8.310 nan 0.000 0.478 371 I N -0.044 120.505 120.570 -0.035 0.000 2.530 371 I HA -0.111 4.042 4.170 -0.029 0.000 0.257 371 I C 1.069 177.169 176.117 -0.029 0.000 1.179 371 I CA 1.590 62.843 61.300 -0.079 0.000 1.440 371 I CB -0.574 37.263 38.000 -0.271 0.000 1.087 371 I HN 0.027 nan 8.210 nan 0.000 0.440 372 D N 1.314 121.732 120.400 0.030 0.000 2.323 372 D HA -0.004 4.618 4.640 -0.029 0.000 0.209 372 D C 2.490 178.825 176.300 0.059 0.000 0.973 372 D CA 0.749 54.801 54.000 0.086 0.000 0.874 372 D CB 0.131 41.044 40.800 0.188 0.000 0.930 372 D HN 0.340 nan 8.370 nan 0.000 0.521 373 V N 1.579 121.510 119.914 0.029 0.000 2.295 373 V HA -0.255 3.848 4.120 -0.029 0.000 0.246 373 V C 2.533 178.634 176.094 0.013 0.000 1.049 373 V CA 1.586 63.879 62.300 -0.011 0.000 1.024 373 V CB -0.459 31.349 31.823 -0.025 0.000 0.648 373 V HN 0.220 nan 8.190 nan 0.000 0.447 374 M N 0.477 120.093 119.600 0.026 0.000 2.132 374 M HA -0.079 4.383 4.480 -0.029 0.000 0.263 374 M C -0.431 175.886 176.300 0.029 0.000 1.065 374 M CA 2.193 57.510 55.300 0.029 0.000 1.122 374 M CB -1.031 31.585 32.600 0.027 0.000 1.365 374 M HN 0.222 nan 8.290 nan 0.000 0.411 375 P HA -0.081 nan 4.420 nan 0.000 0.217 375 P C 1.184 178.531 177.300 0.078 0.000 1.150 375 P CA 1.733 64.866 63.100 0.056 0.000 0.832 375 P CB -0.246 31.497 31.700 0.073 0.000 0.787 376 T N -0.136 114.466 114.554 0.080 0.000 2.652 376 T HA -0.158 4.175 4.350 -0.029 0.000 0.267 376 T C 1.775 176.534 174.700 0.098 0.000 1.039 376 T CA 1.254 63.408 62.100 0.090 0.000 1.153 376 T CB -0.980 67.911 68.868 0.039 0.000 0.863 376 T HN 0.074 nan 8.240 nan 0.000 0.428 377 I N 0.629 121.230 120.570 0.053 0.000 2.208 377 I HA -0.148 4.005 4.170 -0.029 0.000 0.245 377 I C 2.335 178.504 176.117 0.087 0.000 1.097 377 I CA 1.308 62.642 61.300 0.057 0.000 1.363 377 I CB -0.420 37.605 38.000 0.043 0.000 1.051 377 I HN 0.211 nan 8.210 nan 0.000 0.413 378 L N 0.091 121.343 121.223 0.047 0.000 2.093 378 L HA -0.172 4.151 4.340 -0.029 0.000 0.208 378 L C 2.515 179.416 176.870 0.052 0.000 1.085 378 L CA 1.289 56.141 54.840 0.021 0.000 0.755 378 L CB -0.520 41.540 42.059 0.002 0.000 0.904 378 L HN 0.251 nan 8.230 nan 0.000 0.435 379 E N -0.760 119.492 120.200 0.086 0.000 2.072 379 E HA -0.270 4.063 4.350 -0.029 0.000 0.191 379 E C 1.941 178.606 176.600 0.108 0.000 0.985 379 E CA 1.395 57.847 56.400 0.087 0.000 0.801 379 E CB -0.165 29.598 29.700 0.105 0.000 0.750 379 E HN 0.495 nan 8.360 nan 0.000 0.452 380 W N 1.024 122.308 121.300 -0.027 0.000 2.374 380 W HA -0.087 4.555 4.660 -0.030 0.000 0.288 380 W C 1.424 177.907 176.519 -0.061 0.000 1.218 380 W CA 0.982 58.305 57.345 -0.037 0.000 1.245 380 W CB 0.106 29.540 29.460 -0.043 0.000 1.126 380 W HN -0.029 nan 8.180 nan 0.000 0.545 381 L N 0.264 121.555 121.223 0.113 0.000 2.612 381 L HA 0.270 4.592 4.340 -0.029 0.000 0.230 381 L C 1.799 178.645 176.870 -0.041 0.000 1.140 381 L CA 0.712 55.530 54.840 -0.036 0.000 0.896 381 L CB -0.753 41.205 42.059 -0.168 0.000 1.065 381 L HN 0.279 nan 8.230 nan 0.000 0.447 382 G N -0.673 108.100 108.800 -0.046 0.000 2.176 382 G HA2 -0.213 3.729 3.960 -0.029 0.000 0.232 382 G HA3 -0.213 3.729 3.960 -0.029 0.000 0.232 382 G C 0.526 175.424 174.900 -0.004 0.000 0.986 382 G CA -0.216 44.864 45.100 -0.034 0.000 0.643 382 G HN 0.499 nan 8.290 nan 0.000 0.522 383 G N -0.752 108.052 108.800 0.007 0.000 2.532 383 G HA2 0.603 4.545 3.960 -0.029 0.000 0.291 383 G HA3 0.603 4.545 3.960 -0.029 0.000 0.291 383 G C -0.363 174.545 174.900 0.013 0.000 1.349 383 G CA -0.328 44.778 45.100 0.011 0.000 1.038 383 G HN 0.256 nan 8.290 nan 0.000 0.518 384 E N -0.387 119.819 120.200 0.010 0.000 2.212 384 E HA 0.306 4.638 4.350 -0.029 0.000 0.270 384 E C -0.481 176.125 176.600 0.010 0.000 0.956 384 E CA -0.425 55.981 56.400 0.010 0.000 0.825 384 E CB 1.632 31.333 29.700 0.003 0.000 1.167 384 E HN 0.265 nan 8.360 nan 0.000 0.400 385 T N 3.980 118.543 114.554 0.015 0.000 2.817 385 T HA 0.170 4.503 4.350 -0.029 0.000 0.295 385 T C -2.137 172.558 174.700 -0.007 0.000 0.958 385 T CA -0.941 61.167 62.100 0.013 0.000 1.157 385 T CB 0.104 68.988 68.868 0.026 0.000 0.898 385 T HN 0.123 nan 8.240 nan 0.000 0.536 386 P HA 0.176 nan 4.420 nan 0.000 0.267 386 P C 0.747 178.024 177.300 -0.038 0.000 1.200 386 P CA -0.487 62.603 63.100 -0.017 0.000 0.772 386 P CB 0.667 32.368 31.700 0.000 0.000 0.855 387 R N 3.470 123.922 120.500 -0.080 0.000 2.092 387 R HA -0.096 4.227 4.340 -0.029 0.000 0.231 387 R C 1.783 178.036 176.300 -0.078 0.000 1.119 387 R CA 2.065 58.074 56.100 -0.152 0.000 0.970 387 R CB -1.348 28.730 30.300 -0.370 0.000 0.864 387 R HN 0.470 nan 8.270 nan 0.000 0.440 388 A N 0.427 123.237 122.820 -0.017 0.000 1.972 388 A HA -0.036 4.267 4.320 -0.029 0.000 0.219 388 A C 0.920 178.520 177.584 0.027 0.000 1.169 388 A CA 1.037 53.092 52.037 0.030 0.000 0.635 388 A CB -0.856 18.190 19.000 0.076 0.000 0.810 388 A HN 0.471 nan 8.150 nan 0.000 0.446 389 C N 1.437 120.745 119.300 0.012 0.000 2.596 389 C HA 0.042 4.485 4.460 -0.029 0.000 0.414 389 C C 1.324 176.323 174.990 0.016 0.000 1.396 389 C CA -0.100 58.920 59.018 0.004 0.000 1.698 389 C CB -0.509 27.230 27.740 -0.002 0.000 2.572 389 C HN 0.565 nan 8.230 nan 0.000 0.604 390 D N 1.703 122.097 120.400 -0.011 0.000 2.234 390 D HA 0.021 4.643 4.640 -0.029 0.000 0.205 390 D C 1.360 177.609 176.300 -0.084 0.000 0.962 390 D CA 0.715 54.719 54.000 0.007 0.000 0.855 390 D CB -0.028 40.634 40.800 -0.231 0.000 0.951 390 D HN 0.779 nan 8.370 nan 0.000 0.500 391 G N 0.262 108.982 108.800 -0.133 0.000 2.634 391 G HA2 0.335 4.278 3.960 -0.029 0.000 0.255 391 G HA3 0.335 4.278 3.960 -0.029 0.000 0.255 391 G C 0.092 174.988 174.900 -0.008 0.000 1.205 391 G CA -0.328 44.711 45.100 -0.101 0.000 0.884 391 G HN -0.041 nan 8.290 nan 0.000 0.549 392 R N -0.584 119.942 120.500 0.044 0.000 2.725 392 R HA 0.379 4.701 4.340 -0.029 0.000 0.277 392 R C -0.506 175.981 176.300 0.312 0.000 0.987 392 R CA -0.651 55.532 56.100 0.138 0.000 0.901 392 R CB 2.133 32.459 30.300 0.043 0.000 1.207 392 R HN 0.595 nan 8.270 nan 0.000 0.463 393 S N 1.699 117.575 115.700 0.294 0.000 2.549 393 S HA 0.114 4.567 4.470 -0.029 0.000 0.283 393 S C 1.227 176.060 174.600 0.390 0.000 1.320 393 S CA -0.306 58.060 58.200 0.277 0.000 1.058 393 S CB 0.397 63.717 63.200 0.200 0.000 0.882 393 S HN 0.513 nan 8.310 nan 0.000 0.498 394 L N 5.411 126.814 121.223 0.300 0.000 2.591 394 L HA 0.143 4.466 4.340 -0.029 0.000 0.228 394 L C 1.667 178.750 176.870 0.355 0.000 1.133 394 L CA 0.089 55.134 54.840 0.340 0.000 0.880 394 L CB -0.279 41.829 42.059 0.082 0.000 1.033 394 L HN 0.699 nan 8.230 nan 0.000 0.450 395 L N 0.298 121.666 121.223 0.242 0.000 2.191 395 L HA -0.125 4.197 4.340 -0.029 0.000 0.212 395 L C -0.264 176.692 176.870 0.143 0.000 1.103 395 L CA 1.007 55.970 54.840 0.205 0.000 0.769 395 L CB -1.488 40.692 42.059 0.201 0.000 0.908 395 L HN 0.246 nan 8.230 nan 0.000 0.438 396 P HA -0.163 nan 4.420 nan 0.000 0.219 396 P C 1.387 178.569 177.300 -0.196 0.000 1.146 396 P CA 1.389 64.431 63.100 -0.097 0.000 0.808 396 P CB -0.010 31.559 31.700 -0.218 0.000 0.779 397 F N -1.081 118.801 119.950 -0.114 0.000 2.234 397 F HA -0.071 4.427 4.527 -0.048 0.000 0.299 397 F C 2.052 177.724 175.800 -0.213 0.000 1.087 397 F CA 0.981 58.859 58.000 -0.203 0.000 1.340 397 F CB -0.866 38.038 39.000 -0.161 0.000 1.031 397 F HN -0.167 nan 8.300 nan 0.000 0.500 398 L N -1.341 119.971 121.223 0.148 0.000 2.492 398 L HA 0.111 4.434 4.340 -0.029 0.000 0.223 398 L C 1.843 178.871 176.870 0.263 0.000 1.132 398 L CA 0.427 55.394 54.840 0.210 0.000 0.850 398 L CB -1.035 41.140 42.059 0.195 0.000 0.966 398 L HN 0.134 nan 8.230 nan 0.000 0.454 399 A N 0.303 123.222 122.820 0.166 0.000 3.669 399 A HA 0.124 4.426 4.320 -0.029 0.000 0.190 399 A C 1.803 179.492 177.584 0.176 0.000 1.964 399 A CA -0.046 52.071 52.037 0.132 0.000 1.580 399 A CB -0.116 18.918 19.000 0.056 0.000 1.200 399 A HN 0.092 nan 8.150 nan 0.000 0.359 400 E N -0.217 120.013 120.200 0.050 0.000 2.112 400 E HA 0.303 4.635 4.350 -0.029 0.000 0.190 400 E C 0.960 177.548 176.600 -0.019 0.000 0.979 400 E CA 1.107 57.524 56.400 0.029 0.000 0.814 400 E CB -0.210 29.479 29.700 -0.018 0.000 0.762 400 E HN 0.905 nan 8.360 nan 0.000 0.460 401 G N 0.734 109.433 108.800 -0.169 0.000 2.369 401 G HA2 -0.084 3.858 3.960 -0.029 0.000 0.295 401 G HA3 -0.084 3.858 3.960 -0.029 0.000 0.295 401 G C -1.240 173.308 174.900 -0.587 0.000 1.298 401 G CA -0.539 44.378 45.100 -0.305 0.000 0.940 401 G HN 0.053 nan 8.290 nan 0.000 0.536 402 K N 1.198 121.217 120.400 -0.635 0.000 2.405 402 K HA 0.238 4.540 4.320 -0.029 0.000 0.273 402 K C -1.785 174.525 176.600 -0.483 0.000 1.116 402 K CA -0.291 55.493 56.287 -0.838 0.000 1.155 402 K CB -0.138 32.211 32.500 -0.251 0.000 0.858 402 K HN 0.213 nan 8.250 nan 0.000 0.477 403 P HA -0.101 nan 4.420 nan 0.000 0.267 403 P C 0.208 177.535 177.300 0.045 0.000 1.201 403 P CA 0.040 63.071 63.100 -0.115 0.000 0.775 403 P CB 0.812 32.555 31.700 0.072 0.000 0.854 404 S N 0.102 115.834 115.700 0.053 0.000 2.481 404 S HA -0.110 4.342 4.470 -0.029 0.000 0.231 404 S C 0.827 175.499 174.600 0.120 0.000 0.996 404 S CA 0.983 59.225 58.200 0.069 0.000 0.942 404 S CB -0.602 62.624 63.200 0.043 0.000 0.768 404 S HN 0.580 nan 8.310 nan 0.000 0.520 405 D N -0.549 119.949 120.400 0.163 0.000 2.670 405 D HA 0.087 4.710 4.640 -0.029 0.000 0.255 405 D C -0.184 176.263 176.300 0.246 0.000 1.286 405 D CA -0.755 53.346 54.000 0.169 0.000 0.830 405 D CB -0.821 40.052 40.800 0.122 0.000 1.065 405 D HN 0.527 nan 8.370 nan 0.000 0.486 406 W N 2.922 124.283 121.300 0.101 0.000 2.150 406 W HA 0.182 4.821 4.660 -0.035 0.000 0.341 406 W C 0.825 177.467 176.519 0.206 0.000 1.276 406 W CA -0.704 56.741 57.345 0.166 0.000 1.238 406 W CB 0.914 30.491 29.460 0.195 0.000 1.128 406 W HN -0.021 nan 8.180 nan 0.000 0.581 407 R N 1.114 121.492 120.500 -0.204 0.000 2.697 407 R HA -0.030 4.293 4.340 -0.029 0.000 0.265 407 R C 0.670 177.161 176.300 0.320 0.000 1.009 407 R CA 1.154 57.280 56.100 0.043 0.000 1.099 407 R CB -0.011 30.287 30.300 -0.003 0.000 0.965 407 R HN 0.482 nan 8.270 nan 0.000 0.428 408 T N -1.836 112.904 114.554 0.310 0.000 3.054 408 T HA 0.234 4.567 4.350 -0.029 0.000 0.255 408 T C -0.403 174.565 174.700 0.447 0.000 1.035 408 T CA -0.404 61.926 62.100 0.382 0.000 0.941 408 T CB 0.191 69.205 68.868 0.244 0.000 1.026 408 T HN 0.699 nan 8.240 nan 0.000 0.533 409 E N 0.295 120.642 120.200 0.245 0.000 2.416 409 E HA 0.688 5.020 4.350 -0.029 0.000 0.273 409 E C -1.350 174.990 176.600 -0.433 0.000 0.935 409 E CA -0.764 55.522 56.400 -0.191 0.000 0.784 409 E CB 1.922 31.413 29.700 -0.348 0.000 1.301 409 E HN 0.143 nan 8.360 nan 0.000 0.454 410 L N 2.004 122.786 121.223 -0.736 0.000 2.325 410 L HA 0.492 4.815 4.340 -0.029 0.000 0.279 410 L C -0.716 175.733 176.870 -0.702 0.000 1.054 410 L CA -0.589 53.965 54.840 -0.476 0.000 0.804 410 L CB 0.577 42.426 42.059 -0.351 0.000 1.200 410 L HN 0.519 nan 8.230 nan 0.000 0.436 411 H N 1.974 120.874 119.070 -0.282 0.000 2.529 411 H HA 0.599 5.138 4.556 -0.028 0.000 0.348 411 H C -1.175 174.048 175.328 -0.174 0.000 1.079 411 H CA -0.698 55.003 56.048 -0.578 0.000 1.198 411 H CB 1.270 30.365 29.762 -1.112 0.000 1.521 411 H HN 0.409 nan 8.280 nan 0.000 0.514 412 Y N -1.395 118.748 120.300 -0.261 0.000 2.655 412 Y HA 0.740 5.270 4.550 -0.034 0.000 0.336 412 Y C -0.960 174.877 175.900 -0.104 0.000 1.154 412 Y CA -1.280 56.744 58.100 -0.126 0.000 1.055 412 Y CB 1.759 40.059 38.460 -0.266 0.000 1.295 412 Y HN 0.473 nan 8.280 nan 0.000 0.465 413 E N 0.898 121.256 120.200 0.263 0.000 2.383 413 E HA 0.547 4.880 4.350 -0.029 0.000 0.275 413 E C -2.276 174.611 176.600 0.478 0.000 0.918 413 E CA -0.921 55.625 56.400 0.244 0.000 0.764 413 E CB 3.499 33.327 29.700 0.213 0.000 1.252 413 E HN 0.606 nan 8.360 nan 0.000 0.449 414 F N 1.807 121.882 119.950 0.209 0.000 2.574 414 F HA 0.287 4.797 4.527 -0.029 0.000 0.313 414 F C -1.472 174.442 175.800 0.190 0.000 1.130 414 F CA -0.664 57.507 58.000 0.285 0.000 0.936 414 F CB 1.524 40.770 39.000 0.411 0.000 1.219 414 F HN 0.326 nan 8.300 nan 0.000 0.445 415 D N 5.785 125.873 120.400 -0.520 0.000 2.391 415 D HA 0.249 4.871 4.640 -0.029 0.000 0.245 415 D C -0.716 175.101 176.300 -0.804 0.000 1.069 415 D CA -0.380 53.267 54.000 -0.588 0.000 0.831 415 D CB 1.346 41.950 40.800 -0.327 0.000 1.204 415 D HN 0.480 nan 8.370 nan 0.000 0.503 416 F N 2.272 121.951 119.950 -0.452 0.000 2.908 416 F HA 0.344 4.853 4.527 -0.030 0.000 0.328 416 F C 0.781 176.486 175.800 -0.159 0.000 1.211 416 F CA -1.168 56.651 58.000 -0.301 0.000 1.291 416 F CB -0.208 38.780 39.000 -0.021 0.000 0.962 416 F HN 0.068 nan 8.300 nan 0.000 0.505 417 R N -0.419 119.940 120.500 -0.235 0.000 2.738 417 R HA 0.172 4.494 4.340 -0.029 0.000 0.268 417 R C -0.763 175.485 176.300 -0.086 0.000 1.062 417 R CA -0.562 55.451 56.100 -0.145 0.000 1.158 417 R CB 0.354 30.563 30.300 -0.151 0.000 1.046 417 R HN 0.100 nan 8.270 nan 0.000 0.493 418 D N 1.387 121.743 120.400 -0.074 0.000 2.455 418 D HA 0.134 4.756 4.640 -0.029 0.000 0.241 418 D C 0.392 176.628 176.300 -0.106 0.000 1.138 418 D CA -0.001 53.948 54.000 -0.085 0.000 0.877 418 D CB 1.178 41.944 40.800 -0.056 0.000 1.187 418 D HN 0.464 nan 8.370 nan 0.000 0.451 419 V N -0.498 119.296 119.914 -0.200 0.000 3.181 419 V HA 0.452 4.554 4.120 -0.029 0.000 0.314 419 V C 1.111 177.064 176.094 -0.235 0.000 1.173 419 V CA -0.917 61.231 62.300 -0.254 0.000 1.052 419 V CB 1.047 32.557 31.823 -0.523 0.000 1.123 419 V HN 0.451 nan 8.190 nan 0.000 0.454 420 F N 0.261 120.109 119.950 -0.170 0.000 2.216 420 F HA -0.055 4.455 4.527 -0.029 0.000 0.300 420 F C 1.735 177.557 175.800 0.036 0.000 1.085 420 F CA 1.653 59.642 58.000 -0.019 0.000 1.326 420 F CB -0.999 38.052 39.000 0.085 0.000 1.027 420 F HN 0.621 nan 8.300 nan 0.000 0.497 421 Y N -0.897 119.112 120.300 -0.486 0.000 2.467 421 Y HA 0.462 4.994 4.550 -0.030 0.000 0.250 421 Y C -0.643 175.204 175.900 -0.088 0.000 1.155 421 Y CA -0.996 56.914 58.100 -0.316 0.000 1.249 421 Y CB -0.275 37.814 38.460 -0.618 0.000 1.146 421 Y HN 0.105 nan 8.280 nan 0.000 0.524 422 D N 0.252 120.518 120.400 -0.224 0.000 2.803 422 D HA 0.297 4.919 4.640 -0.029 0.000 0.218 422 D C -1.707 174.550 176.300 -0.072 0.000 1.245 422 D CA -0.388 53.597 54.000 -0.025 0.000 0.821 422 D CB 1.730 42.591 40.800 0.102 0.000 1.626 422 D HN 0.109 nan 8.370 nan 0.000 0.487 423 Q N 3.155 122.946 119.800 -0.015 0.000 3.122 423 Q HA 0.345 4.668 4.340 -0.029 0.000 0.282 423 Q C -2.037 173.841 176.000 -0.203 0.000 0.947 423 Q CA -1.374 54.385 55.803 -0.073 0.000 0.812 423 Q CB 1.853 30.577 28.738 -0.023 0.000 1.333 423 Q HN 0.223 nan 8.270 nan 0.000 0.430 424 P HA -0.198 nan 4.420 nan 0.000 0.221 424 P C 0.746 177.831 177.300 -0.358 0.000 1.145 424 P CA 1.201 63.765 63.100 -0.893 0.000 0.795 424 P CB 0.408 31.704 31.700 -0.674 0.000 0.775 425 Q N -0.757 118.961 119.800 -0.138 0.000 2.234 425 Q HA -0.156 4.166 4.340 -0.029 0.000 0.206 425 Q C 1.528 177.498 176.000 -0.051 0.000 0.980 425 Q CA 1.070 56.844 55.803 -0.048 0.000 0.869 425 Q CB -0.585 28.139 28.738 -0.024 0.000 0.912 425 Q HN 0.332 nan 8.270 nan 0.000 0.436 426 N N -0.439 118.223 118.700 -0.063 0.000 2.459 426 N HA -0.041 4.681 4.740 -0.029 0.000 0.181 426 N C 1.328 176.836 175.510 -0.003 0.000 1.046 426 N CA 0.802 53.842 53.050 -0.015 0.000 0.904 426 N CB 0.123 38.620 38.487 0.017 0.000 0.964 426 N HN 0.068 nan 8.380 nan 0.000 0.444 427 S N -0.296 115.374 115.700 -0.049 0.000 2.371 427 S HA 0.001 4.453 4.470 -0.029 0.000 0.219 427 S C 1.989 176.572 174.600 -0.027 0.000 1.040 427 S CA 0.741 58.944 58.200 0.004 0.000 0.958 427 S CB -0.004 63.229 63.200 0.055 0.000 0.860 427 S HN 0.300 nan 8.310 nan 0.000 0.487 428 V N -1.080 118.794 119.914 -0.066 0.000 3.608 428 V HA 0.239 4.341 4.120 -0.029 0.000 0.269 428 V C -0.130 175.962 176.094 -0.004 0.000 1.245 428 V CA -0.044 62.233 62.300 -0.039 0.000 1.138 428 V CB -0.737 31.072 31.823 -0.023 0.000 0.841 428 V HN 0.324 nan 8.190 nan 0.000 0.451 429 Q N 0.383 120.182 119.800 -0.001 0.000 2.455 429 Q HA -0.119 4.204 4.340 -0.029 0.000 0.343 429 Q C -0.781 175.231 176.000 0.020 0.000 1.458 429 Q CA 0.775 56.582 55.803 0.006 0.000 0.923 429 Q CB -1.600 27.139 28.738 0.001 0.000 1.149 429 Q HN 0.783 nan 8.270 nan 0.000 0.357 430 L N -0.294 120.948 121.223 0.031 0.000 2.415 430 L HA 0.583 4.905 4.340 -0.029 0.000 0.256 430 L C 0.513 177.392 176.870 0.014 0.000 1.010 430 L CA -0.747 54.116 54.840 0.038 0.000 0.826 430 L CB 2.085 44.196 42.059 0.088 0.000 1.405 430 L HN 0.362 nan 8.230 nan 0.000 0.410 431 S N -0.868 114.833 115.700 0.001 0.000 2.672 431 S HA 0.192 4.644 4.470 -0.029 0.000 0.276 431 S C 0.562 175.137 174.600 -0.043 0.000 1.207 431 S CA -0.514 57.676 58.200 -0.017 0.000 1.002 431 S CB 1.456 64.647 63.200 -0.014 0.000 0.998 431 S HN 0.764 nan 8.310 nan 0.000 0.542 432 Q N 0.117 119.884 119.800 -0.054 0.000 2.291 432 Q HA -0.113 4.209 4.340 -0.029 0.000 0.205 432 Q C 0.196 176.126 176.000 -0.117 0.000 0.970 432 Q CA 1.388 57.137 55.803 -0.091 0.000 0.876 432 Q CB -0.438 28.256 28.738 -0.073 0.000 0.935 432 Q HN 0.689 nan 8.270 nan 0.000 0.455 433 D N 0.982 121.333 120.400 -0.082 0.000 2.355 433 D HA -0.036 4.586 4.640 -0.029 0.000 0.218 433 D C 0.347 176.595 176.300 -0.086 0.000 1.004 433 D CA 0.493 54.445 54.000 -0.080 0.000 0.880 433 D CB 0.220 40.990 40.800 -0.049 0.000 0.911 433 D HN 0.306 nan 8.370 nan 0.000 0.528 434 D N -0.688 119.661 120.400 -0.086 0.000 2.398 434 D HA 0.053 4.676 4.640 -0.029 0.000 0.210 434 D C 0.154 176.381 176.300 -0.122 0.000 1.094 434 D CA -0.026 53.939 54.000 -0.059 0.000 0.839 434 D CB 0.219 41.016 40.800 -0.005 0.000 0.963 434 D HN 0.053 nan 8.370 nan 0.000 0.506 435 C N 2.230 121.345 119.300 -0.310 0.000 2.874 435 C HA 0.409 4.852 4.460 -0.029 0.000 0.523 435 C C 0.780 174.985 174.990 -1.307 0.000 1.234 435 C CA -0.518 57.992 59.018 -0.847 0.000 1.485 435 C CB -2.082 25.213 27.740 -0.741 0.000 1.916 435 C HN 0.183 nan 8.230 nan 0.000 0.630 436 S N 1.020 116.333 115.700 -0.646 0.000 2.595 436 S HA 0.913 5.365 4.470 -0.029 0.000 0.281 436 S C -1.055 173.498 174.600 -0.078 0.000 1.117 436 S CA -0.741 57.239 58.200 -0.366 0.000 0.873 436 S CB 1.697 64.768 63.200 -0.214 0.000 1.108 436 S HN 0.441 nan 8.310 nan 0.000 0.477 437 L N -0.737 120.444 121.223 -0.070 0.000 2.393 437 L HA 0.992 5.315 4.340 -0.029 0.000 0.260 437 L C -0.503 176.291 176.870 -0.125 0.000 1.002 437 L CA -0.848 53.820 54.840 -0.287 0.000 0.818 437 L CB 1.243 42.781 42.059 -0.869 0.000 1.369 437 L HN 1.078 nan 8.230 nan 0.000 0.412 438 C N 0.056 119.276 119.300 -0.133 0.000 2.529 438 C HA 0.964 5.407 4.460 -0.029 0.000 0.329 438 C C -0.065 174.734 174.990 -0.319 0.000 1.194 438 C CA -0.924 58.020 59.018 -0.124 0.000 1.779 438 C CB 1.079 28.870 27.740 0.085 0.000 2.322 438 C HN 0.764 nan 8.230 nan 0.000 0.500 439 V N 3.199 122.777 119.914 -0.560 0.000 2.628 439 V HA 0.596 4.698 4.120 -0.029 0.000 0.306 439 V C -0.389 175.276 176.094 -0.714 0.000 1.045 439 V CA -0.423 61.441 62.300 -0.727 0.000 0.905 439 V CB 1.652 32.693 31.823 -1.303 0.000 0.997 439 V HN 0.899 nan 8.190 nan 0.000 0.436 440 I N 4.804 125.114 120.570 -0.433 0.000 2.436 440 I HA 0.633 4.785 4.170 -0.029 0.000 0.289 440 I C -0.558 175.411 176.117 -0.247 0.000 1.010 440 I CA -0.297 60.759 61.300 -0.406 0.000 1.098 440 I CB 1.705 39.550 38.000 -0.258 0.000 1.266 440 I HN 1.030 nan 8.210 nan 0.000 0.434 441 E N 5.964 125.963 120.200 -0.335 0.000 2.340 441 E HA 0.627 4.959 4.350 -0.029 0.000 0.273 441 E C -1.866 174.558 176.600 -0.294 0.000 0.891 441 E CA -0.644 55.624 56.400 -0.220 0.000 0.757 441 E CB 2.459 32.056 29.700 -0.172 0.000 1.231 441 E HN 0.581 nan 8.360 nan 0.000 0.439 442 D N 1.496 121.829 120.400 -0.112 0.000 2.904 442 D HA 0.183 4.805 4.640 -0.029 0.000 0.290 442 D C 0.233 176.615 176.300 0.137 0.000 1.180 442 D CA -0.538 53.453 54.000 -0.014 0.000 1.065 442 D CB 0.127 41.083 40.800 0.260 0.000 1.386 442 D HN 0.449 nan 8.370 nan 0.000 0.599 443 E N -0.750 119.649 120.200 0.333 0.000 2.418 443 E HA 0.066 4.398 4.350 -0.029 0.000 0.197 443 E C 0.598 177.221 176.600 0.038 0.000 1.026 443 E CA 0.851 57.376 56.400 0.208 0.000 0.862 443 E CB -0.256 29.565 29.700 0.202 0.000 0.799 443 E HN 0.291 nan 8.360 nan 0.000 0.518 444 N N -1.172 117.527 118.700 -0.002 0.000 2.360 444 N HA 0.085 4.807 4.740 -0.029 0.000 0.211 444 N C -0.678 174.450 175.510 -0.636 0.000 1.147 444 N CA 0.321 53.215 53.050 -0.261 0.000 0.866 444 N CB 0.676 39.071 38.487 -0.154 0.000 1.206 444 N HN 0.086 nan 8.380 nan 0.000 0.478 445 Y N 0.377 120.601 120.300 -0.127 0.000 2.553 445 Y HA 0.456 4.990 4.550 -0.027 0.000 0.347 445 Y C -0.277 175.388 175.900 -0.393 0.000 1.019 445 Y CA -1.011 56.840 58.100 -0.415 0.000 1.032 445 Y CB 2.140 40.194 38.460 -0.677 0.000 1.284 445 Y HN -0.339 nan 8.280 nan 0.000 0.466 446 K N 1.817 122.050 120.400 -0.278 0.000 2.426 446 K HA 0.473 4.776 4.320 -0.029 0.000 0.254 446 K C -2.258 174.287 176.600 -0.092 0.000 0.936 446 K CA -0.749 55.455 56.287 -0.138 0.000 0.801 446 K CB 1.369 33.876 32.500 0.011 0.000 1.139 446 K HN 0.655 nan 8.250 nan 0.000 0.424 447 Y N 3.707 123.944 120.300 -0.106 0.000 2.364 447 Y HA 0.470 5.001 4.550 -0.031 0.000 0.340 447 Y C -1.446 174.410 175.900 -0.074 0.000 0.975 447 Y CA -0.810 57.321 58.100 0.051 0.000 1.089 447 Y CB 1.455 40.018 38.460 0.172 0.000 1.192 447 Y HN 0.242 nan 8.280 nan 0.000 0.454 448 V N 6.587 126.155 119.914 -0.578 0.000 2.378 448 V HA 0.222 4.325 4.120 -0.029 0.000 0.288 448 V C -1.063 174.596 176.094 -0.724 0.000 1.016 448 V CA -0.720 61.241 62.300 -0.565 0.000 0.840 448 V CB 0.895 32.455 31.823 -0.439 0.000 0.994 448 V HN 0.787 nan 8.190 nan 0.000 0.431 449 H N 4.697 123.364 119.070 -0.672 0.000 2.581 449 H HA 0.567 5.105 4.556 -0.030 0.000 0.308 449 H C -0.972 174.236 175.328 -0.200 0.000 1.040 449 H CA -0.469 55.331 56.048 -0.415 0.000 1.231 449 H CB 0.643 30.285 29.762 -0.199 0.000 1.396 449 H HN 0.501 nan 8.280 nan 0.000 0.467 450 F N 3.511 123.149 119.950 -0.520 0.000 2.394 450 F HA 0.288 4.797 4.527 -0.029 0.000 0.340 450 F C 1.615 177.302 175.800 -0.188 0.000 1.105 450 F CA -0.058 57.834 58.000 -0.181 0.000 1.124 450 F CB 1.362 40.355 39.000 -0.011 0.000 1.145 450 F HN 0.753 nan 8.300 nan 0.000 0.505 451 A N 3.348 126.266 122.820 0.163 0.000 1.903 451 A HA -0.042 4.260 4.320 -0.029 0.000 0.219 451 A C 1.560 179.229 177.584 0.141 0.000 1.191 451 A CA 2.105 54.233 52.037 0.152 0.000 0.638 451 A CB -0.712 18.340 19.000 0.087 0.000 0.823 451 A HN 0.872 nan 8.150 nan 0.000 0.451 452 A N -1.735 121.195 122.820 0.183 0.000 2.676 452 A HA 0.633 4.935 4.320 -0.029 0.000 0.258 452 A C -0.148 177.507 177.584 0.119 0.000 0.898 452 A CA -0.363 51.751 52.037 0.128 0.000 1.087 452 A CB 0.147 19.205 19.000 0.098 0.000 1.214 452 A HN 0.292 nan 8.150 nan 0.000 0.474 453 L N -1.096 120.206 121.223 0.133 0.000 2.397 453 L HA 0.516 4.838 4.340 -0.029 0.000 0.251 453 L C -2.745 174.105 176.870 -0.033 0.000 1.064 453 L CA -2.666 52.166 54.840 -0.013 0.000 0.859 453 L CB 2.172 44.167 42.059 -0.106 0.000 1.468 453 L HN -0.058 nan 8.230 nan 0.000 0.411 454 P HA 0.110 nan 4.420 nan 0.000 0.266 454 P C -2.530 174.762 177.300 -0.012 0.000 1.195 454 P CA -0.619 62.447 63.100 -0.057 0.000 0.768 454 P CB -0.063 31.573 31.700 -0.105 0.000 0.838 455 P HA 0.312 nan 4.420 nan 0.000 0.279 455 P C -0.909 176.305 177.300 -0.143 0.000 1.276 455 P CA -0.081 62.959 63.100 -0.100 0.000 0.801 455 P CB 0.981 32.641 31.700 -0.066 0.000 1.127 456 L N -0.040 121.010 121.223 -0.289 0.000 2.401 456 L HA 0.587 4.910 4.340 -0.029 0.000 0.266 456 L C -0.817 175.813 176.870 -0.400 0.000 0.991 456 L CA -0.730 53.852 54.840 -0.429 0.000 0.818 456 L CB 1.994 43.688 42.059 -0.609 0.000 1.321 456 L HN 0.289 nan 8.230 nan 0.000 0.413 457 F N 2.467 121.965 119.950 -0.752 0.000 2.573 457 F HA 0.671 5.182 4.527 -0.028 0.000 0.316 457 F C -1.524 173.832 175.800 -0.741 0.000 1.148 457 F CA -0.840 56.840 58.000 -0.534 0.000 0.940 457 F CB 1.550 40.433 39.000 -0.194 0.000 1.214 457 F HN 0.078 nan 8.300 nan 0.000 0.448 458 F N 3.311 122.920 119.950 -0.569 0.000 2.540 458 F HA 0.311 4.819 4.527 -0.032 0.000 0.317 458 F C -0.339 175.143 175.800 -0.531 0.000 1.104 458 F CA -1.243 56.502 58.000 -0.425 0.000 0.913 458 F CB 1.426 40.276 39.000 -0.249 0.000 1.170 458 F HN 0.312 nan 8.300 nan 0.000 0.450 459 D N 3.259 123.561 120.400 -0.163 0.000 2.339 459 D HA 0.226 4.848 4.640 -0.029 0.000 0.241 459 D C 0.494 176.657 176.300 -0.227 0.000 1.183 459 D CA 0.077 53.925 54.000 -0.253 0.000 0.859 459 D CB 0.807 41.563 40.800 -0.074 0.000 1.067 459 D HN 0.575 nan 8.370 nan 0.000 0.484 460 L N 3.138 124.165 121.223 -0.327 0.000 2.492 460 L HA 0.006 4.328 4.340 -0.029 0.000 0.223 460 L C 2.113 178.867 176.870 -0.192 0.000 1.132 460 L CA 0.228 54.934 54.840 -0.223 0.000 0.850 460 L CB -0.110 41.829 42.059 -0.201 0.000 0.966 460 L HN 0.269 nan 8.230 nan 0.000 0.454 461 K N 0.722 120.998 120.400 -0.205 0.000 2.007 461 K HA -0.009 4.293 4.320 -0.029 0.000 0.206 461 K C 2.187 178.738 176.600 -0.082 0.000 1.047 461 K CA 1.497 57.708 56.287 -0.127 0.000 0.937 461 K CB -0.383 32.049 32.500 -0.113 0.000 0.718 461 K HN 0.199 nan 8.250 nan 0.000 0.438 462 A N 1.015 123.797 122.820 -0.063 0.000 1.929 462 A HA -0.114 4.189 4.320 -0.029 0.000 0.216 462 A C 0.796 178.381 177.584 0.002 0.000 1.176 462 A CA 1.575 53.607 52.037 -0.009 0.000 0.628 462 A CB -0.075 18.941 19.000 0.026 0.000 0.816 462 A HN 0.307 nan 8.150 nan 0.000 0.444 463 D N -1.569 118.816 120.400 -0.024 0.000 2.607 463 D HA 0.231 4.854 4.640 -0.029 0.000 0.318 463 D C -2.024 174.212 176.300 -0.107 0.000 1.212 463 D CA -1.731 52.276 54.000 0.011 0.000 0.861 463 D CB 0.881 41.726 40.800 0.076 0.000 1.064 463 D HN 0.112 nan 8.370 nan 0.000 0.500 464 P HA -0.066 nan 4.420 nan 0.000 0.234 464 P C 0.138 177.138 177.300 -0.501 0.000 1.167 464 P CA 0.786 63.662 63.100 -0.374 0.000 0.763 464 P CB -0.020 31.393 31.700 -0.478 0.000 0.835 465 H N -0.436 118.528 119.070 -0.176 0.000 2.512 465 H HA 0.235 4.776 4.556 -0.025 0.000 0.276 465 H C -0.201 174.756 175.328 -0.620 0.000 1.126 465 H CA -0.389 55.455 56.048 -0.341 0.000 1.060 465 H CB -0.079 29.477 29.762 -0.342 0.000 1.646 465 H HN 0.040 nan 8.280 nan 0.000 0.571 466 E N -0.420 119.451 120.200 -0.548 0.000 2.340 466 E HA -0.238 4.094 4.350 -0.029 0.000 0.240 466 E C -0.464 175.665 176.600 -0.786 0.000 1.154 466 E CA 0.100 55.795 56.400 -1.174 0.000 0.717 466 E CB -1.582 27.445 29.700 -1.120 0.000 1.250 466 E HN 0.480 nan 8.360 nan 0.000 0.386 467 F N -0.249 119.631 119.950 -0.117 0.000 2.678 467 F HA 0.127 4.637 4.527 -0.029 0.000 0.291 467 F C 1.049 176.969 175.800 0.200 0.000 1.123 467 F CA 0.291 58.351 58.000 0.101 0.000 1.395 467 F CB 0.960 40.021 39.000 0.102 0.000 1.121 467 F HN -0.155 nan 8.300 nan 0.000 0.592 468 S N 0.838 116.804 115.700 0.443 0.000 2.532 468 S HA 0.166 4.618 4.470 -0.029 0.000 0.256 468 S C -0.554 174.264 174.600 0.364 0.000 1.298 468 S CA -0.751 57.667 58.200 0.364 0.000 1.166 468 S CB 0.290 63.633 63.200 0.237 0.000 1.022 468 S HN 0.124 nan 8.310 nan 0.000 0.480 469 N N 2.900 121.769 118.700 0.282 0.000 2.438 469 N HA 0.102 4.824 4.740 -0.029 0.000 0.267 469 N C 0.438 175.925 175.510 -0.039 0.000 1.222 469 N CA -0.029 52.995 53.050 -0.044 0.000 0.930 469 N CB 0.214 38.667 38.487 -0.057 0.000 1.083 469 N HN 0.548 nan 8.380 nan 0.000 0.476 470 L N 3.108 124.269 121.223 -0.104 0.000 2.529 470 L HA 0.211 4.534 4.340 -0.029 0.000 0.223 470 L C 2.165 179.046 176.870 0.018 0.000 1.113 470 L CA 0.260 55.060 54.840 -0.067 0.000 0.861 470 L CB -0.288 41.595 42.059 -0.293 0.000 1.012 470 L HN 0.663 nan 8.230 nan 0.000 0.461 471 A N 0.741 123.578 122.820 0.028 0.000 1.997 471 A HA -0.195 4.107 4.320 -0.029 0.000 0.221 471 A C 2.136 179.734 177.584 0.024 0.000 1.172 471 A CA 1.954 54.014 52.037 0.038 0.000 0.645 471 A CB -0.893 18.134 19.000 0.045 0.000 0.813 471 A HN 0.444 nan 8.150 nan 0.000 0.454 472 G N -1.266 107.552 108.800 0.030 0.000 3.189 472 G HA2 0.209 4.152 3.960 -0.029 0.000 0.225 472 G HA3 0.209 4.152 3.960 -0.029 0.000 0.225 472 G C 0.001 174.935 174.900 0.057 0.000 1.159 472 G CA 0.472 45.593 45.100 0.035 0.000 0.763 472 G HN 0.421 nan 8.290 nan 0.000 0.549 473 D N 1.057 121.513 120.400 0.093 0.000 2.325 473 D HA 0.216 4.839 4.640 -0.029 0.000 0.251 473 D C -1.286 175.096 176.300 0.137 0.000 1.196 473 D CA -2.197 51.888 54.000 0.141 0.000 0.866 473 D CB 2.013 42.953 40.800 0.233 0.000 1.101 473 D HN -0.032 nan 8.370 nan 0.000 0.476 474 P HA -0.088 nan 4.420 nan 0.000 0.222 474 P C 0.787 178.109 177.300 0.037 0.000 1.142 474 P CA 0.860 63.989 63.100 0.049 0.000 0.788 474 P CB 0.199 31.917 31.700 0.031 0.000 0.767 475 A N -2.214 120.640 122.820 0.057 0.000 2.119 475 A HA -0.069 4.233 4.320 -0.029 0.000 0.216 475 A C 1.186 178.669 177.584 -0.169 0.000 1.152 475 A CA 0.771 52.776 52.037 -0.054 0.000 0.708 475 A CB -1.140 17.814 19.000 -0.077 0.000 0.805 475 A HN 0.181 nan 8.150 nan 0.000 0.460 476 Y N -0.994 119.303 120.300 -0.006 0.000 2.607 476 Y HA 0.407 4.938 4.550 -0.032 0.000 0.266 476 Y C 2.119 177.934 175.900 -0.143 0.000 1.178 476 Y CA -0.123 57.950 58.100 -0.045 0.000 1.226 476 Y CB -0.088 38.387 38.460 0.024 0.000 1.144 476 Y HN 0.312 nan 8.280 nan 0.000 0.528 477 A N 0.454 123.269 122.820 -0.009 0.000 1.908 477 A HA -0.184 4.118 4.320 -0.029 0.000 0.218 477 A C 2.417 179.937 177.584 -0.107 0.000 1.181 477 A CA 1.956 53.956 52.037 -0.062 0.000 0.627 477 A CB -0.835 18.141 19.000 -0.040 0.000 0.818 477 A HN 0.430 nan 8.150 nan 0.000 0.445 478 A N -0.614 122.149 122.820 -0.094 0.000 1.898 478 A HA 0.016 4.318 4.320 -0.029 0.000 0.216 478 A C 2.203 179.710 177.584 -0.127 0.000 1.181 478 A CA 1.403 53.380 52.037 -0.100 0.000 0.620 478 A CB -0.493 18.459 19.000 -0.079 0.000 0.819 478 A HN 0.467 nan 8.150 nan 0.000 0.442 479 L N -0.469 120.677 121.223 -0.129 0.000 2.044 479 L HA -0.128 4.194 4.340 -0.029 0.000 0.205 479 L C 2.533 179.197 176.870 -0.343 0.000 1.075 479 L CA 1.054 55.810 54.840 -0.139 0.000 0.747 479 L CB -0.350 41.678 42.059 -0.052 0.000 0.903 479 L HN 0.266 nan 8.230 nan 0.000 0.435 480 V N -0.205 119.350 119.914 -0.599 0.000 2.407 480 V HA -0.301 3.801 4.120 -0.029 0.000 0.248 480 V C 2.619 178.398 176.094 -0.524 0.000 1.055 480 V CA 1.773 63.573 62.300 -0.833 0.000 1.049 480 V CB -0.811 30.631 31.823 -0.635 0.000 0.662 480 V HN 0.486 nan 8.190 nan 0.000 0.455 481 R N 0.293 120.606 120.500 -0.311 0.000 2.083 481 R HA -0.220 4.102 4.340 -0.029 0.000 0.237 481 R C 2.053 178.214 176.300 -0.232 0.000 1.137 481 R CA 2.308 58.273 56.100 -0.226 0.000 0.951 481 R CB -0.470 29.741 30.300 -0.148 0.000 0.851 481 R HN 0.492 nan 8.270 nan 0.000 0.434 482 D N -0.442 119.829 120.400 -0.215 0.000 2.117 482 D HA -0.179 4.443 4.640 -0.029 0.000 0.197 482 D C 1.823 177.929 176.300 -0.323 0.000 0.987 482 D CA 1.384 55.243 54.000 -0.236 0.000 0.829 482 D CB -0.403 40.254 40.800 -0.238 0.000 0.961 482 D HN 0.337 nan 8.370 nan 0.000 0.460 483 Y N 1.104 121.212 120.300 -0.320 0.000 2.263 483 Y HA -0.022 4.506 4.550 -0.036 0.000 0.292 483 Y C 2.464 178.137 175.900 -0.378 0.000 1.130 483 Y CA 0.901 58.819 58.100 -0.304 0.000 1.179 483 Y CB -0.364 37.943 38.460 -0.256 0.000 0.998 483 Y HN -0.080 nan 8.280 nan 0.000 0.532 484 A N -0.169 122.377 122.820 -0.456 0.000 1.972 484 A HA -0.246 4.057 4.320 -0.029 0.000 0.219 484 A C 2.044 179.548 177.584 -0.133 0.000 1.169 484 A CA 1.764 53.633 52.037 -0.280 0.000 0.635 484 A CB -0.549 18.290 19.000 -0.269 0.000 0.810 484 A HN 0.526 nan 8.150 nan 0.000 0.446 485 Q N -0.524 119.187 119.800 -0.149 0.000 2.123 485 Q HA -0.096 4.226 4.340 -0.029 0.000 0.199 485 Q C 1.999 177.963 176.000 -0.059 0.000 0.966 485 Q CA 1.330 57.074 55.803 -0.097 0.000 0.845 485 Q CB -0.103 28.570 28.738 -0.108 0.000 0.907 485 Q HN 0.640 nan 8.270 nan 0.000 0.439 486 K N 0.505 120.851 120.400 -0.090 0.000 2.026 486 K HA -0.124 4.178 4.320 -0.029 0.000 0.208 486 K C 2.146 178.801 176.600 0.091 0.000 1.048 486 K CA 1.176 57.442 56.287 -0.035 0.000 0.929 486 K CB -0.199 32.222 32.500 -0.131 0.000 0.713 486 K HN 0.122 nan 8.250 nan 0.000 0.439 487 A N 1.517 124.394 122.820 0.094 0.000 1.883 487 A HA -0.191 4.111 4.320 -0.029 0.000 0.217 487 A C 2.119 179.860 177.584 0.262 0.000 1.186 487 A CA 1.314 53.484 52.037 0.221 0.000 0.624 487 A CB -0.645 18.464 19.000 0.182 0.000 0.822 487 A HN 0.186 nan 8.150 nan 0.000 0.444 488 L N -0.022 121.261 121.223 0.101 0.000 2.012 488 L HA -0.132 4.191 4.340 -0.029 0.000 0.210 488 L C 2.702 179.607 176.870 0.057 0.000 1.073 488 L CA 2.469 57.336 54.840 0.045 0.000 0.748 488 L CB -0.844 41.208 42.059 -0.012 0.000 0.891 488 L HN 0.335 nan 8.230 nan 0.000 0.431 489 S N -1.575 114.169 115.700 0.074 0.000 2.370 489 S HA -0.261 4.192 4.470 -0.029 0.000 0.226 489 S C 1.552 176.228 174.600 0.127 0.000 1.033 489 S CA 1.424 59.666 58.200 0.070 0.000 1.011 489 S CB -0.691 62.545 63.200 0.060 0.000 0.852 489 S HN 0.685 nan 8.310 nan 0.000 0.457 490 W N 3.167 124.470 121.300 0.006 0.000 2.335 490 W HA -0.171 4.475 4.660 -0.023 0.000 0.311 490 W C 2.087 178.610 176.519 0.005 0.000 1.213 490 W CA 1.346 58.704 57.345 0.021 0.000 1.274 490 W CB -0.320 29.144 29.460 0.007 0.000 1.148 490 W HN 0.066 nan 8.180 nan 0.000 0.498 491 R N -0.062 120.317 120.500 -0.201 0.000 2.083 491 R HA -0.163 4.159 4.340 -0.029 0.000 0.237 491 R C 2.035 178.177 176.300 -0.263 0.000 1.137 491 R CA 1.534 57.378 56.100 -0.427 0.000 0.951 491 R CB -1.568 28.593 30.300 -0.233 0.000 0.851 491 R HN 0.292 nan 8.270 nan 0.000 0.434 492 L N 0.670 121.811 121.223 -0.137 0.000 2.046 492 L HA -0.055 4.268 4.340 -0.029 0.000 0.208 492 L C 2.287 179.080 176.870 -0.129 0.000 1.077 492 L CA 1.637 56.412 54.840 -0.108 0.000 0.747 492 L CB -0.808 41.212 42.059 -0.065 0.000 0.896 492 L HN 0.053 nan 8.230 nan 0.000 0.432 493 S N -1.921 113.696 115.700 -0.139 0.000 2.481 493 S HA -0.056 4.396 4.470 -0.029 0.000 0.231 493 S C 1.246 175.609 174.600 -0.396 0.000 0.996 493 S CA 0.513 58.582 58.200 -0.218 0.000 0.942 493 S CB -0.284 62.803 63.200 -0.189 0.000 0.768 493 S HN 0.456 nan 8.310 nan 0.000 0.520 494 H N 0.479 119.416 119.070 -0.222 0.000 2.487 494 H HA 0.461 4.999 4.556 -0.030 0.000 0.290 494 H C 0.565 175.777 175.328 -0.194 0.000 1.081 494 H CA -0.214 55.704 56.048 -0.216 0.000 1.116 494 H CB -0.128 29.441 29.762 -0.322 0.000 1.560 494 H HN 0.268 nan 8.280 nan 0.000 0.548 495 A N 1.097 123.852 122.820 -0.109 0.000 2.445 495 A HA -0.005 4.298 4.320 -0.029 0.000 0.242 495 A C 0.136 177.701 177.584 -0.032 0.000 1.075 495 A CA -0.311 51.678 52.037 -0.080 0.000 0.777 495 A CB 0.008 18.959 19.000 -0.080 0.000 1.013 495 A HN 0.443 nan 8.150 nan 0.000 0.493 496 D N 0.010 120.407 120.400 -0.006 0.000 2.662 496 D HA 0.010 4.632 4.640 -0.029 0.000 0.233 496 D C 0.951 177.273 176.300 0.036 0.000 1.129 496 D CA 0.752 54.771 54.000 0.032 0.000 0.851 496 D CB 0.374 41.205 40.800 0.051 0.000 1.152 496 D HN 0.478 nan 8.370 nan 0.000 0.507 497 R N 2.385 122.913 120.500 0.046 0.000 2.432 497 R HA 0.078 4.400 4.340 -0.029 0.000 0.260 497 R C 1.668 178.035 176.300 0.111 0.000 0.935 497 R CA -0.041 56.091 56.100 0.052 0.000 1.080 497 R CB 0.226 30.528 30.300 0.003 0.000 1.155 497 R HN 0.420 nan 8.270 nan 0.000 0.531 498 T N 1.565 116.192 114.554 0.122 0.000 2.620 498 T HA -0.189 4.144 4.350 -0.029 0.000 0.267 498 T C 1.467 176.345 174.700 0.296 0.000 1.044 498 T CA 1.451 63.651 62.100 0.167 0.000 1.161 498 T CB -0.010 68.938 68.868 0.133 0.000 0.862 498 T HN 0.253 nan 8.240 nan 0.000 0.438 499 L N 0.408 121.794 121.223 0.272 0.000 2.966 499 L HA 0.185 4.507 4.340 -0.029 0.000 0.262 499 L C 2.231 179.259 176.870 0.263 0.000 1.165 499 L CA 0.279 55.321 54.840 0.338 0.000 0.978 499 L CB -0.029 42.135 42.059 0.175 0.000 1.337 499 L HN 0.322 nan 8.230 nan 0.000 0.563 500 T N -3.995 110.689 114.554 0.217 0.000 3.163 500 T HA -0.126 4.207 4.350 -0.029 0.000 0.260 500 T C 1.412 176.175 174.700 0.106 0.000 1.156 500 T CA 1.067 63.241 62.100 0.123 0.000 1.072 500 T CB -0.610 68.305 68.868 0.078 0.000 0.937 500 T HN 0.618 nan 8.240 nan 0.000 0.528 501 H N -2.111 116.937 119.070 -0.038 0.000 2.563 501 H HA 0.351 4.890 4.556 -0.029 0.000 0.264 501 H C -0.040 175.195 175.328 -0.154 0.000 0.957 501 H CA -0.653 55.323 56.048 -0.121 0.000 1.173 501 H CB -0.344 29.305 29.762 -0.188 0.000 1.420 501 H HN 0.317 nan 8.280 nan 0.000 0.551 502 Y N 2.058 122.121 120.300 -0.395 0.000 2.326 502 Y HA 0.379 4.912 4.550 -0.029 0.000 0.333 502 Y C 0.426 176.247 175.900 -0.131 0.000 1.240 502 Y CA -0.555 57.368 58.100 -0.295 0.000 1.365 502 Y CB 0.758 39.048 38.460 -0.283 0.000 1.289 502 Y HN 0.185 nan 8.280 nan 0.000 0.548 503 R N 0.617 121.179 120.500 0.104 0.000 2.584 503 R HA 0.337 4.659 4.340 -0.029 0.000 0.276 503 R C -0.928 175.398 176.300 0.043 0.000 1.046 503 R CA -0.932 55.199 56.100 0.052 0.000 0.906 503 R CB 1.674 31.989 30.300 0.025 0.000 1.215 503 R HN 0.775 nan 8.270 nan 0.000 0.449 504 S N 0.571 116.282 115.700 0.019 0.000 2.603 504 S HA 0.615 5.068 4.470 -0.029 0.000 0.268 504 S C 0.261 174.867 174.600 0.009 0.000 1.317 504 S CA -0.370 57.834 58.200 0.007 0.000 1.012 504 S CB 1.024 64.221 63.200 -0.005 0.000 0.926 504 S HN 0.727 nan 8.310 nan 0.000 0.539 505 S N -0.211 115.494 115.700 0.007 0.000 2.587 505 S HA 0.511 4.963 4.470 -0.029 0.000 0.269 505 S C -2.857 171.746 174.600 0.005 0.000 1.154 505 S CA -1.181 57.023 58.200 0.007 0.000 0.824 505 S CB 0.699 63.905 63.200 0.011 0.000 1.118 505 S HN 0.372 nan 8.310 nan 0.000 0.462 506 P HA -0.114 nan 4.420 nan 0.000 0.218 506 P C 0.961 178.263 177.300 0.003 0.000 1.146 506 P CA 1.446 64.548 63.100 0.003 0.000 0.820 506 P CB 0.019 31.721 31.700 0.003 0.000 0.778 507 Q N -1.559 118.244 119.800 0.006 0.000 2.432 507 Q HA 0.303 4.625 4.340 -0.029 0.000 0.205 507 Q C 1.152 177.157 176.000 0.008 0.000 0.945 507 Q CA 0.826 56.633 55.803 0.007 0.000 0.924 507 Q CB -0.137 28.606 28.738 0.009 0.000 1.016 507 Q HN 0.244 nan 8.270 nan 0.000 0.503 508 G N -0.231 108.574 108.800 0.007 0.000 2.422 508 G HA2 -0.151 3.791 3.960 -0.029 0.000 0.607 508 G HA3 -0.151 3.791 3.960 -0.029 0.000 0.607 508 G C -1.578 173.331 174.900 0.014 0.000 1.270 508 G CA -0.684 44.421 45.100 0.007 0.000 0.992 508 G HN 0.160 nan 8.290 nan 0.000 0.499 509 L N 1.279 122.512 121.223 0.017 0.000 2.453 509 L HA 0.630 4.953 4.340 -0.029 0.000 0.272 509 L C 1.180 178.087 176.870 0.062 0.000 1.182 509 L CA 1.530 56.392 54.840 0.036 0.000 0.858 509 L CB 0.674 42.747 42.059 0.023 0.000 1.120 509 L HN 1.602 nan 8.230 nan 0.000 0.474 510 T N 0.572 115.174 114.554 0.079 0.000 2.812 510 T HA 0.616 4.948 4.350 -0.029 0.000 0.294 510 T C -0.295 174.429 174.700 0.039 0.000 1.159 510 T CA -0.721 61.415 62.100 0.059 0.000 1.008 510 T CB 1.594 70.481 68.868 0.032 0.000 1.289 510 T HN 0.558 nan 8.240 nan 0.000 0.514 511 T N 0.710 115.254 114.554 -0.015 0.000 2.863 511 T HA 0.702 5.034 4.350 -0.029 0.000 0.285 511 T C -0.888 173.798 174.700 -0.023 0.000 1.009 511 T CA -0.645 61.400 62.100 -0.092 0.000 0.989 511 T CB 1.483 70.289 68.868 -0.104 0.000 1.004 511 T HN 0.612 nan 8.240 nan 0.000 0.455 512 R N 2.111 122.604 120.500 -0.013 0.000 2.310 512 R HA 0.337 4.659 4.340 -0.029 0.000 0.324 512 R C 1.604 177.932 176.300 0.047 0.000 0.955 512 R CA -0.496 55.619 56.100 0.025 0.000 0.830 512 R CB 0.344 30.654 30.300 0.016 0.000 1.154 512 R HN 0.787 nan 8.270 nan 0.000 0.458 513 N N 1.529 120.263 118.700 0.058 0.000 2.354 513 N HA -0.136 4.586 4.740 -0.029 0.000 0.179 513 N C 0.372 175.945 175.510 0.104 0.000 1.021 513 N CA 0.561 53.646 53.050 0.058 0.000 0.887 513 N CB 0.257 38.769 38.487 0.042 0.000 0.974 513 N HN 0.641 nan 8.380 nan 0.000 0.437 514 H N 0.000 119.067 119.070 -0.006 0.000 2.539 514 H HA 0.000 4.538 4.556 -0.030 0.000 0.296 514 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 514 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 514 H HN 0.000 nan 8.280 nan 0.000 0.496