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 2g1s_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.017 0.000 1.055 3 S CA 0.000 58.209 58.200 0.015 0.000 1.107 3 S CB 0.000 63.209 63.200 0.014 0.000 0.593 4 S N 2.372 118.056 115.700 -0.026 0.000 2.542 4 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 4 S C -0.757 173.795 174.600 -0.080 0.000 1.089 4 S CA -0.651 57.511 58.200 -0.063 0.000 0.961 4 S CB 1.627 64.822 63.200 -0.008 0.000 1.062 4 S HN 1.718 nan 8.310 nan 0.000 0.483 5 V N 3.307 123.129 119.914 -0.153 0.000 2.577 5 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 5 V C -0.788 175.253 176.094 -0.088 0.000 1.042 5 V CA -1.103 61.129 62.300 -0.112 0.000 0.872 5 V CB 1.069 32.806 31.823 -0.143 0.000 0.998 5 V HN 1.017 nan 8.190 nan 0.000 0.423 6 I N 6.843 127.405 120.570 -0.014 0.000 2.556 6 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 6 I C -0.015 176.111 176.117 0.015 0.000 1.114 6 I CA 0.198 61.505 61.300 0.011 0.000 1.418 6 I CB 0.729 38.746 38.000 0.029 0.000 1.394 6 I HN 0.481 nan 8.210 nan 0.000 0.552 7 L N 5.617 126.848 121.223 0.013 0.000 2.331 7 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 7 L C 0.041 176.840 176.870 -0.118 0.000 1.022 7 L CA -0.625 54.209 54.840 -0.010 0.000 0.812 7 L CB 1.650 43.754 42.059 0.076 0.000 1.257 7 L HN 0.496 nan 8.230 nan 0.000 0.435 8 T N 1.480 115.835 114.554 -0.332 0.000 2.799 8 T HA 0.164 4.514 4.350 -0.000 0.000 0.286 8 T C -0.171 174.125 174.700 -0.672 0.000 0.973 8 T CA -0.359 61.461 62.100 -0.466 0.000 1.035 8 T CB 0.618 69.142 68.868 -0.572 0.000 0.932 8 T HN 0.546 nan 8.240 nan 0.000 0.469 9 N N 2.502 120.915 118.700 -0.479 0.000 2.437 9 N HA 0.245 4.984 4.740 -0.000 0.000 0.259 9 N C -1.430 173.852 175.510 -0.381 0.000 0.983 9 N CA -0.546 52.094 53.050 -0.683 0.000 0.937 9 N CB 0.546 38.705 38.487 -0.547 0.000 1.122 9 N HN 0.554 nan 8.380 nan 0.000 0.499 10 Y N 5.910 125.930 120.300 -0.467 0.000 2.417 10 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 10 Y C 0.379 176.165 175.900 -0.191 0.000 0.961 10 Y CA -0.469 57.517 58.100 -0.189 0.000 1.215 10 Y CB 0.376 38.861 38.460 0.041 0.000 1.120 10 Y HN 0.689 nan 8.280 nan 0.000 0.499 11 M N 4.871 124.121 119.600 -0.584 0.000 2.503 11 M HA -0.388 4.091 4.480 -0.000 0.000 0.199 11 M C 0.009 176.140 176.300 -0.282 0.000 0.466 11 M CA 1.441 56.439 55.300 -0.504 0.000 0.510 11 M CB -1.071 31.089 32.600 -0.733 0.000 1.858 11 M HN 0.770 nan 8.290 nan 0.000 0.799 12 D N -2.067 118.201 120.400 -0.221 0.000 3.059 12 D HA -0.190 4.449 4.640 -0.000 0.000 0.213 12 D C 1.101 177.446 176.300 0.075 0.000 1.144 12 D CA 2.082 56.080 54.000 -0.003 0.000 0.975 12 D CB -1.156 39.802 40.800 0.264 0.000 1.125 12 D HN 0.845 nan 8.370 nan 0.000 0.412 13 T N -4.156 110.349 114.554 -0.082 0.000 2.985 13 T HA 0.243 4.593 4.350 -0.000 0.000 0.254 13 T C 0.647 175.329 174.700 -0.030 0.000 1.021 13 T CA -0.114 61.949 62.100 -0.061 0.000 0.957 13 T CB 0.878 69.703 68.868 -0.072 0.000 1.047 13 T HN 0.100 nan 8.240 nan 0.000 0.511 14 Q N 0.170 119.935 119.800 -0.058 0.000 2.305 14 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 14 Q C -2.081 173.765 176.000 -0.257 0.000 1.046 14 Q CA -0.799 55.031 55.803 0.045 0.000 0.798 14 Q CB 2.475 31.427 28.738 0.357 0.000 1.286 14 Q HN 0.393 nan 8.270 nan 0.000 0.435 15 Y N 1.976 122.163 120.300 -0.188 0.000 2.329 15 Y HA 0.434 4.984 4.550 -0.000 0.000 0.328 15 Y C -1.061 174.759 175.900 -0.133 0.000 0.992 15 Y CA -0.851 57.015 58.100 -0.389 0.000 1.151 15 Y CB 1.174 39.084 38.460 -0.916 0.000 1.150 15 Y HN 0.513 nan 8.280 nan 0.000 0.450 16 Y N 0.087 120.398 120.300 0.018 0.000 2.615 16 Y HA 1.014 5.563 4.550 -0.000 0.000 0.341 16 Y C -0.229 175.754 175.900 0.138 0.000 1.089 16 Y CA -1.920 56.208 58.100 0.046 0.000 1.049 16 Y CB 1.418 39.873 38.460 -0.007 0.000 1.296 16 Y HN 0.629 nan 8.280 nan 0.000 0.470 17 G N -0.026 108.995 108.800 0.369 0.000 2.949 17 G HA2 0.615 4.575 3.960 -0.000 0.000 0.285 17 G HA3 0.615 4.575 3.960 -0.000 0.000 0.285 17 G C -1.780 173.293 174.900 0.289 0.000 1.395 17 G CA -1.322 43.973 45.100 0.325 0.000 0.901 17 G HN 0.659 nan 8.290 nan 0.000 0.519 18 E N -0.677 119.656 120.200 0.222 0.000 2.214 18 E HA 0.597 4.947 4.350 -0.000 0.000 0.274 18 E C -0.335 176.363 176.600 0.163 0.000 0.977 18 E CA -0.519 55.978 56.400 0.162 0.000 0.827 18 E CB 2.465 32.229 29.700 0.107 0.000 1.130 18 E HN 0.612 nan 8.360 nan 0.000 0.394 19 I N -2.587 118.053 120.570 0.118 0.000 2.994 19 I HA 0.779 4.949 4.170 -0.000 0.000 0.306 19 I C -0.507 175.658 176.117 0.081 0.000 1.195 19 I CA -1.097 60.259 61.300 0.093 0.000 1.001 19 I CB 2.359 40.381 38.000 0.038 0.000 1.244 19 I HN 0.525 nan 8.210 nan 0.000 0.437 20 G N 3.940 112.771 108.800 0.051 0.000 2.452 20 G HA2 0.778 4.738 3.960 -0.000 0.000 0.324 20 G HA3 0.778 4.738 3.960 -0.000 0.000 0.324 20 G C -1.186 173.734 174.900 0.032 0.000 1.214 20 G CA -0.793 44.338 45.100 0.052 0.000 0.947 20 G HN 0.626 nan 8.290 nan 0.000 0.478 21 I N 1.357 121.978 120.570 0.085 0.000 2.478 21 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 21 I C 0.493 176.738 176.117 0.213 0.000 1.042 21 I CA -0.330 60.974 61.300 0.008 0.000 1.067 21 I CB 1.829 39.677 38.000 -0.253 0.000 1.233 21 I HN 1.066 nan 8.210 nan 0.000 0.431 22 G N 3.859 112.780 108.800 0.200 0.000 2.661 22 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.685 22 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.685 22 G C -0.714 174.291 174.900 0.176 0.000 1.298 22 G CA -0.931 44.340 45.100 0.286 0.000 0.855 22 G HN 0.556 nan 8.290 nan 0.000 0.560 23 T N 3.492 118.144 114.554 0.163 0.000 2.892 23 T HA 0.646 4.995 4.350 -0.000 0.000 0.311 23 T C -2.153 172.600 174.700 0.089 0.000 1.033 23 T CA -0.503 61.662 62.100 0.108 0.000 0.991 23 T CB 2.381 71.308 68.868 0.099 0.000 0.981 23 T HN 0.684 nan 8.240 nan 0.000 0.457 24 P HA 0.263 nan 4.420 nan 0.000 0.272 24 P C -2.770 174.574 177.300 0.073 0.000 1.230 24 P CA -1.667 61.467 63.100 0.055 0.000 0.788 24 P CB -0.100 31.619 31.700 0.032 0.000 0.949 25 P HA 0.116 nan 4.420 nan 0.000 0.271 25 P C -0.569 176.752 177.300 0.035 0.000 1.220 25 P CA 0.307 63.447 63.100 0.068 0.000 0.768 25 P CB 0.577 32.304 31.700 0.044 0.000 0.848 26 Q N 1.407 121.245 119.800 0.064 0.000 2.257 26 Q HA 0.305 4.645 4.340 -0.000 0.000 0.255 26 Q C -0.062 175.778 176.000 -0.266 0.000 0.920 26 Q CA -0.386 55.368 55.803 -0.082 0.000 0.927 26 Q CB 1.061 29.822 28.738 0.037 0.000 1.229 26 Q HN 0.371 nan 8.270 nan 0.000 0.433 27 T N 3.507 117.836 114.554 -0.376 0.000 2.780 27 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 27 T C -0.766 173.601 174.700 -0.555 0.000 0.949 27 T CA -0.006 61.901 62.100 -0.321 0.000 1.074 27 T CB 0.078 68.854 68.868 -0.154 0.000 0.910 27 T HN 0.237 nan 8.240 nan 0.000 0.501 28 F N 1.442 121.384 119.950 -0.013 0.000 2.593 28 F HA 0.502 5.029 4.527 -0.000 0.000 0.320 28 F C 0.527 176.312 175.800 -0.025 0.000 1.060 28 F CA -1.309 56.672 58.000 -0.033 0.000 0.940 28 F CB 1.743 40.688 39.000 -0.093 0.000 1.268 28 F HN 0.196 nan 8.300 nan 0.000 0.475 29 K N 2.382 122.898 120.400 0.194 0.000 2.292 29 K HA 0.593 4.913 4.320 -0.000 0.000 0.270 29 K C -1.069 175.566 176.600 0.057 0.000 1.062 29 K CA -0.586 55.787 56.287 0.144 0.000 0.916 29 K CB 1.443 33.997 32.500 0.090 0.000 1.166 29 K HN 0.478 nan 8.250 nan 0.000 0.458 30 V N -0.231 119.660 119.914 -0.038 0.000 2.919 30 V HA 0.575 4.695 4.120 -0.000 0.000 0.316 30 V C -0.241 175.636 176.094 -0.361 0.000 1.077 30 V CA -0.997 61.132 62.300 -0.284 0.000 0.977 30 V CB 1.904 33.402 31.823 -0.542 0.000 1.039 30 V HN 0.287 nan 8.190 nan 0.000 0.441 31 V N 2.939 122.540 119.914 -0.522 0.000 2.439 31 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 31 V C -0.454 175.379 176.094 -0.434 0.000 1.039 31 V CA -0.142 61.897 62.300 -0.435 0.000 0.913 31 V CB 1.141 32.536 31.823 -0.712 0.000 0.983 31 V HN 0.741 nan 8.190 nan 0.000 0.460 32 F N 3.262 123.217 119.950 0.008 0.000 2.413 32 F HA 0.339 4.866 4.527 -0.000 0.000 0.359 32 F C 0.416 176.244 175.800 0.047 0.000 1.122 32 F CA -0.332 57.705 58.000 0.062 0.000 1.160 32 F CB 0.664 39.757 39.000 0.155 0.000 1.146 32 F HN 0.431 nan 8.300 nan 0.000 0.514 33 D N 2.180 122.582 120.400 0.003 0.000 2.441 33 D HA 0.122 4.762 4.640 -0.000 0.000 0.231 33 D C 0.948 177.190 176.300 -0.097 0.000 1.073 33 D CA -0.416 53.540 54.000 -0.073 0.000 0.850 33 D CB 1.167 41.934 40.800 -0.055 0.000 1.062 33 D HN 0.541 nan 8.370 nan 0.000 0.524 34 T N -0.003 114.398 114.554 -0.254 0.000 3.160 34 T HA 0.122 4.472 4.350 -0.000 0.000 0.257 34 T C 1.533 176.286 174.700 0.088 0.000 1.147 34 T CA 0.273 62.229 62.100 -0.239 0.000 1.064 34 T CB 0.151 68.531 68.868 -0.813 0.000 0.949 34 T HN 0.314 nan 8.240 nan 0.000 0.526 35 G N 0.947 109.792 108.800 0.075 0.000 3.088 35 G HA2 0.411 4.371 3.960 -0.000 0.000 0.217 35 G HA3 0.411 4.371 3.960 -0.000 0.000 0.217 35 G C 0.328 175.350 174.900 0.203 0.000 1.159 35 G CA 0.118 45.316 45.100 0.162 0.000 0.760 35 G HN 0.763 nan 8.290 nan 0.000 0.550 36 S N -1.906 113.914 115.700 0.201 0.000 2.638 36 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 36 S C -0.028 174.678 174.600 0.178 0.000 1.157 36 S CA -0.265 58.067 58.200 0.220 0.000 0.826 36 S CB 1.900 65.319 63.200 0.365 0.000 1.139 36 S HN -0.059 nan 8.310 nan 0.000 0.474 37 S N 0.362 116.156 115.700 0.156 0.000 2.780 37 S HA 0.374 4.844 4.470 -0.000 0.000 0.248 37 S C -0.465 174.205 174.600 0.116 0.000 1.036 37 S CA -0.450 57.828 58.200 0.131 0.000 1.061 37 S CB -0.342 62.937 63.200 0.133 0.000 1.037 37 S HN 0.707 nan 8.310 nan 0.000 0.584 38 N N 0.813 119.599 118.700 0.144 0.000 2.384 38 N HA 0.598 5.338 4.740 -0.000 0.000 0.301 38 N C -1.052 174.565 175.510 0.177 0.000 1.133 38 N CA -0.503 52.638 53.050 0.151 0.000 0.853 38 N CB 1.495 40.075 38.487 0.154 0.000 1.241 38 N HN -0.109 nan 8.380 nan 0.000 0.502 39 V N 2.190 122.191 119.914 0.146 0.000 2.483 39 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 39 V C -0.674 175.546 176.094 0.210 0.000 1.035 39 V CA -0.566 61.777 62.300 0.071 0.000 0.896 39 V CB 0.608 32.446 31.823 0.025 0.000 0.986 39 V HN 0.709 nan 8.190 nan 0.000 0.447 40 W N 4.585 125.865 121.300 -0.034 0.000 3.363 40 W HA 0.778 5.438 4.660 -0.000 0.000 0.306 40 W C -1.982 174.437 176.519 -0.167 0.000 1.253 40 W CA -1.100 56.216 57.345 -0.048 0.000 1.195 40 W CB 1.091 30.522 29.460 -0.049 0.000 1.366 40 W HN 0.587 nan 8.180 nan 0.000 0.551 41 V N -1.465 118.506 119.914 0.095 0.000 3.114 41 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 41 V C -2.914 173.226 176.094 0.077 0.000 1.168 41 V CA -2.983 59.168 62.300 -0.248 0.000 1.015 41 V CB 1.778 33.025 31.823 -0.960 0.000 1.050 41 V HN 0.315 nan 8.190 nan 0.000 0.433 42 P HA 0.244 nan 4.420 nan 0.000 0.268 42 P C -0.248 177.130 177.300 0.130 0.000 1.204 42 P CA 0.543 63.711 63.100 0.113 0.000 0.768 42 P CB 0.763 32.541 31.700 0.131 0.000 0.842 43 S N 1.340 117.106 115.700 0.110 0.000 2.672 43 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 43 S C 1.446 176.152 174.600 0.176 0.000 1.207 43 S CA -0.054 58.249 58.200 0.173 0.000 1.002 43 S CB 0.313 63.582 63.200 0.115 0.000 0.998 43 S HN 0.455 nan 8.310 nan 0.000 0.542 44 S N 2.337 118.138 115.700 0.168 0.000 2.461 44 S HA 0.086 4.555 4.470 -0.000 0.000 0.228 44 S C 1.125 175.793 174.600 0.115 0.000 1.005 44 S CA 0.361 58.629 58.200 0.113 0.000 0.942 44 S CB -0.325 62.900 63.200 0.042 0.000 0.776 44 S HN 0.742 nan 8.310 nan 0.000 0.514 45 K N 0.478 120.973 120.400 0.158 0.000 2.487 45 K HA 0.172 4.491 4.320 -0.000 0.000 0.192 45 K C 0.378 177.075 176.600 0.161 0.000 1.027 45 K CA -0.122 56.262 56.287 0.162 0.000 1.054 45 K CB -0.259 32.381 32.500 0.234 0.000 0.824 45 K HN 0.450 nan 8.250 nan 0.000 0.510 46 c N 2.014 120.705 118.600 0.151 0.000 2.566 46 c HA 0.176 4.746 4.570 -0.000 0.000 0.393 46 c C 1.219 175.421 174.090 0.188 0.000 1.309 46 c CA -0.545 55.875 56.329 0.150 0.000 1.801 46 c CB -0.499 42.069 42.510 0.096 0.000 2.493 46 c HN 0.439 nan 8.230 nan 0.000 0.575 47 S N 4.178 120.026 115.700 0.248 0.000 2.553 47 S HA 0.076 4.546 4.470 -0.000 0.000 0.271 47 S C 1.351 176.061 174.600 0.184 0.000 1.362 47 S CA 0.194 58.507 58.200 0.187 0.000 1.010 47 S CB 0.453 63.729 63.200 0.127 0.000 0.865 47 S HN 0.870 nan 8.310 nan 0.000 0.543 48 R N 1.899 122.457 120.500 0.097 0.000 2.312 48 R HA 0.233 4.573 4.340 -0.000 0.000 0.205 48 R C 1.915 178.250 176.300 0.058 0.000 0.904 48 R CA 0.292 56.447 56.100 0.092 0.000 1.052 48 R CB -0.910 29.426 30.300 0.059 0.000 1.014 48 R HN 0.634 nan 8.270 nan 0.000 0.503 49 L N -0.048 121.158 121.223 -0.028 0.000 2.083 49 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 49 L C 0.298 177.096 176.870 -0.120 0.000 1.083 49 L CA 1.079 55.840 54.840 -0.132 0.000 0.752 49 L CB -0.455 41.431 42.059 -0.289 0.000 0.899 49 L HN 0.035 nan 8.230 nan 0.000 0.433 50 Y N 1.138 121.459 120.300 0.034 0.000 2.674 50 Y HA -0.049 4.501 4.550 -0.000 0.000 0.354 50 Y C 1.964 177.901 175.900 0.061 0.000 1.089 50 Y CA -0.055 58.066 58.100 0.034 0.000 1.444 50 Y CB -0.206 38.268 38.460 0.023 0.000 1.187 50 Y HN 0.100 nan 8.280 nan 0.000 0.523 51 T N -1.132 113.520 114.554 0.164 0.000 2.822 51 T HA -0.307 4.043 4.350 -0.000 0.000 0.270 51 T C 2.087 176.872 174.700 0.141 0.000 1.064 51 T CA 1.136 63.309 62.100 0.122 0.000 1.131 51 T CB -0.188 68.674 68.868 -0.011 0.000 0.858 51 T HN 0.665 nan 8.240 nan 0.000 0.483 52 A N 0.389 123.311 122.820 0.170 0.000 1.972 52 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 52 A C 2.464 180.251 177.584 0.337 0.000 1.169 52 A CA 1.174 53.349 52.037 0.229 0.000 0.635 52 A CB -1.160 17.963 19.000 0.205 0.000 0.810 52 A HN 0.686 nan 8.150 nan 0.000 0.446 53 c N -0.887 117.876 118.600 0.272 0.000 2.626 53 c HA 0.206 4.776 4.570 -0.000 0.000 0.266 53 c C 2.082 176.313 174.090 0.234 0.000 1.317 53 c CA 0.479 56.956 56.329 0.246 0.000 1.716 53 c CB -1.127 41.502 42.510 0.199 0.000 1.819 53 c HN 0.447 nan 8.230 nan 0.000 0.578 54 V N -1.609 118.478 119.914 0.287 0.000 3.565 54 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 54 V C 0.717 176.865 176.094 0.090 0.000 1.231 54 V CA 0.927 63.346 62.300 0.199 0.000 1.100 54 V CB -0.465 31.494 31.823 0.228 0.000 0.807 54 V HN 0.467 nan 8.190 nan 0.000 0.454 55 Y N -0.329 119.933 120.300 -0.064 0.000 2.720 55 Y HA 0.507 5.056 4.550 -0.000 0.000 0.277 55 Y C 0.452 176.085 175.900 -0.444 0.000 1.144 55 Y CA -0.917 57.047 58.100 -0.226 0.000 1.221 55 Y CB -0.164 38.125 38.460 -0.285 0.000 1.163 55 Y HN 0.255 nan 8.280 nan 0.000 0.537 56 H N -0.553 118.594 119.070 0.129 0.000 2.974 56 H HA 0.278 4.834 4.556 -0.000 0.000 0.366 56 H C -0.746 174.652 175.328 0.115 0.000 1.155 56 H CA -1.362 54.741 56.048 0.092 0.000 1.186 56 H CB 2.147 31.962 29.762 0.088 0.000 1.799 56 H HN -0.005 nan 8.280 nan 0.000 0.541 57 K N 2.516 123.083 120.400 0.278 0.000 2.401 57 K HA 0.252 4.572 4.320 -0.000 0.000 0.278 57 K C -0.520 176.352 176.600 0.452 0.000 1.018 57 K CA -0.137 56.301 56.287 0.252 0.000 0.981 57 K CB 0.391 32.962 32.500 0.119 0.000 0.933 57 K HN 0.354 nan 8.250 nan 0.000 0.477 58 L N 4.625 126.065 121.223 0.362 0.000 2.334 58 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 58 L C -0.258 176.918 176.870 0.511 0.000 1.013 58 L CA -1.132 53.942 54.840 0.390 0.000 0.816 58 L CB 1.112 43.304 42.059 0.222 0.000 1.278 58 L HN 0.577 nan 8.230 nan 0.000 0.431 59 F N 1.938 122.104 119.950 0.359 0.000 2.411 59 F HA 0.217 4.744 4.527 -0.000 0.000 0.350 59 F C 0.181 176.094 175.800 0.188 0.000 1.114 59 F CA -0.198 58.026 58.000 0.373 0.000 1.135 59 F CB 0.789 39.956 39.000 0.278 0.000 1.120 59 F HN 0.415 nan 8.300 nan 0.000 0.495 60 D N 5.718 125.794 120.400 -0.539 0.000 2.485 60 D HA 0.265 4.905 4.640 -0.000 0.000 0.229 60 D C 0.865 176.642 176.300 -0.872 0.000 1.101 60 D CA 0.154 53.846 54.000 -0.513 0.000 0.906 60 D CB 1.592 42.246 40.800 -0.245 0.000 1.019 60 D HN 0.787 nan 8.370 nan 0.000 0.516 61 A N 2.527 124.755 122.820 -0.986 0.000 1.948 61 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 61 A C 2.043 179.282 177.584 -0.575 0.000 1.177 61 A CA 2.038 53.480 52.037 -0.992 0.000 0.636 61 A CB -0.420 17.806 19.000 -1.289 0.000 0.815 61 A HN 0.562 nan 8.150 nan 0.000 0.449 62 S N -0.881 114.598 115.700 -0.369 0.000 2.595 62 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 62 S C 0.427 174.955 174.600 -0.119 0.000 0.974 62 S CA 1.198 59.292 58.200 -0.178 0.000 0.942 62 S CB -0.270 62.860 63.200 -0.118 0.000 0.766 62 S HN 0.476 nan 8.310 nan 0.000 0.536 63 D N 0.842 121.146 120.400 -0.161 0.000 2.431 63 D HA 0.275 4.915 4.640 -0.000 0.000 0.213 63 D C -0.296 175.989 176.300 -0.024 0.000 1.130 63 D CA 0.083 54.032 54.000 -0.085 0.000 0.834 63 D CB 0.867 41.607 40.800 -0.100 0.000 0.985 63 D HN 0.348 nan 8.370 nan 0.000 0.504 64 S N -0.054 115.652 115.700 0.011 0.000 2.552 64 S HA 0.249 4.719 4.470 -0.000 0.000 0.314 64 S C 1.068 175.765 174.600 0.162 0.000 1.099 64 S CA -0.578 57.697 58.200 0.125 0.000 1.070 64 S CB 1.005 64.358 63.200 0.255 0.000 0.998 64 S HN 0.037 nan 8.310 nan 0.000 0.474 65 S N 2.971 118.749 115.700 0.130 0.000 2.603 65 S HA -0.017 4.452 4.470 -0.000 0.000 0.229 65 S C 1.142 175.828 174.600 0.144 0.000 0.972 65 S CA 0.641 58.913 58.200 0.121 0.000 0.935 65 S CB -0.338 62.912 63.200 0.084 0.000 0.769 65 S HN 0.806 nan 8.310 nan 0.000 0.536 66 S N -0.832 114.981 115.700 0.188 0.000 2.603 66 S HA 0.259 4.729 4.470 -0.000 0.000 0.232 66 S C 0.013 174.759 174.600 0.244 0.000 1.016 66 S CA -0.794 57.515 58.200 0.181 0.000 0.976 66 S CB -0.715 62.577 63.200 0.153 0.000 0.921 66 S HN 0.573 nan 8.310 nan 0.000 0.516 67 Y N 2.927 123.342 120.300 0.192 0.000 2.442 67 Y HA 0.546 5.096 4.550 -0.000 0.000 0.330 67 Y C -0.161 175.850 175.900 0.185 0.000 1.129 67 Y CA -0.109 58.139 58.100 0.246 0.000 1.365 67 Y CB 0.455 39.097 38.460 0.304 0.000 1.233 67 Y HN -0.046 nan 8.280 nan 0.000 0.529 68 K N 5.748 125.848 120.400 -0.500 0.000 2.358 68 K HA 0.181 4.501 4.320 -0.000 0.000 0.260 68 K C -0.802 175.339 176.600 -0.765 0.000 0.956 68 K CA -0.714 55.305 56.287 -0.446 0.000 0.834 68 K CB 0.374 32.772 32.500 -0.171 0.000 1.102 68 K HN 0.764 nan 8.250 nan 0.000 0.431 69 H N 3.344 122.047 119.070 -0.611 0.000 2.790 69 H HA 0.160 4.715 4.556 -0.000 0.000 0.358 69 H C -0.900 174.341 175.328 -0.145 0.000 1.103 69 H CA 0.931 56.785 56.048 -0.322 0.000 1.426 69 H CB 0.826 30.578 29.762 -0.017 0.000 1.424 69 H HN 0.624 nan 8.280 nan 0.000 0.599 70 N N 1.903 120.133 118.700 -0.782 0.000 2.516 70 N HA 0.094 4.834 4.740 -0.000 0.000 0.268 70 N C -0.072 175.136 175.510 -0.505 0.000 1.096 70 N CA 0.122 52.922 53.050 -0.416 0.000 0.954 70 N CB 1.558 39.917 38.487 -0.213 0.000 1.676 70 N HN 0.793 nan 8.380 nan 0.000 0.490 71 G N 0.548 109.216 108.800 -0.219 0.000 2.833 71 G HA2 0.012 3.971 3.960 -0.000 0.000 0.210 71 G HA3 0.012 3.971 3.960 -0.000 0.000 0.210 71 G C 0.098 175.005 174.900 0.013 0.000 1.139 71 G CA 0.244 45.291 45.100 -0.088 0.000 0.771 71 G HN 0.555 nan 8.290 nan 0.000 0.535 72 T N 1.761 116.314 114.554 -0.001 0.000 2.658 72 T HA -0.022 4.328 4.350 -0.000 0.000 0.252 72 T C 0.255 174.978 174.700 0.039 0.000 1.021 72 T CA 0.742 62.847 62.100 0.009 0.000 1.169 72 T CB 0.614 69.473 68.868 -0.014 0.000 1.015 72 T HN 0.445 nan 8.240 nan 0.000 0.489 73 E N 2.685 122.904 120.200 0.032 0.000 2.313 73 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 73 E C -0.253 176.343 176.600 -0.006 0.000 1.038 73 E CA -0.816 55.607 56.400 0.038 0.000 0.863 73 E CB 0.538 30.253 29.700 0.025 0.000 1.060 73 E HN 0.617 nan 8.360 nan 0.000 0.402 74 L N -0.184 121.020 121.223 -0.032 0.000 2.540 74 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 74 L C -1.336 175.467 176.870 -0.112 0.000 1.001 74 L CA -0.807 53.992 54.840 -0.069 0.000 0.843 74 L CB 2.423 44.435 42.059 -0.077 0.000 1.436 74 L HN 0.352 nan 8.230 nan 0.000 0.410 75 T N 2.648 117.128 114.554 -0.124 0.000 2.881 75 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 75 T C -0.686 173.895 174.700 -0.198 0.000 1.000 75 T CA -0.375 61.627 62.100 -0.165 0.000 0.978 75 T CB 1.584 70.378 68.868 -0.123 0.000 0.997 75 T HN 0.496 nan 8.240 nan 0.000 0.443 76 L N 3.669 124.720 121.223 -0.287 0.000 2.333 76 L HA 0.611 4.951 4.340 -0.000 0.000 0.280 76 L C 0.084 176.700 176.870 -0.423 0.000 1.004 76 L CA -0.870 53.751 54.840 -0.365 0.000 0.820 76 L CB 1.635 43.438 42.059 -0.426 0.000 1.247 76 L HN 0.387 nan 8.230 nan 0.000 0.416 77 R N 2.896 123.150 120.500 -0.410 0.000 2.445 77 R HA 0.616 4.955 4.340 -0.000 0.000 0.308 77 R C -1.378 174.705 176.300 -0.362 0.000 0.961 77 R CA -0.593 55.336 56.100 -0.285 0.000 0.862 77 R CB 1.735 31.959 30.300 -0.128 0.000 1.144 77 R HN 0.378 nan 8.270 nan 0.000 0.447 78 Y N -0.477 119.881 120.300 0.096 0.000 2.650 78 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 78 Y C 1.525 177.479 175.900 0.089 0.000 1.082 78 Y CA -0.793 57.373 58.100 0.111 0.000 1.171 78 Y CB 1.657 40.212 38.460 0.159 0.000 1.326 78 Y HN 0.534 nan 8.280 nan 0.000 0.513 79 S N -0.465 115.397 115.700 0.269 0.000 2.383 79 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 79 S C 1.469 176.159 174.600 0.150 0.000 1.030 79 S CA 2.128 60.428 58.200 0.167 0.000 1.002 79 S CB -0.550 62.736 63.200 0.143 0.000 0.829 79 S HN 0.872 nan 8.310 nan 0.000 0.467 80 T N -1.914 112.738 114.554 0.164 0.000 3.054 80 T HA 0.559 4.909 4.350 -0.000 0.000 0.255 80 T C 0.510 175.288 174.700 0.130 0.000 1.035 80 T CA 0.238 62.404 62.100 0.110 0.000 0.941 80 T CB 0.828 69.723 68.868 0.046 0.000 1.026 80 T HN 0.447 nan 8.240 nan 0.000 0.533 81 G N -0.215 108.734 108.800 0.249 0.000 2.506 81 G HA2 0.533 4.492 3.960 -0.000 0.000 0.292 81 G HA3 0.533 4.492 3.960 -0.000 0.000 0.292 81 G C -1.716 173.428 174.900 0.407 0.000 1.425 81 G CA -0.648 44.665 45.100 0.356 0.000 0.788 81 G HN 0.131 nan 8.290 nan 0.000 0.490 82 T N -0.309 114.425 114.554 0.300 0.000 2.912 82 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 82 T C -0.362 174.226 174.700 -0.186 0.000 1.052 82 T CA -0.290 61.840 62.100 0.049 0.000 0.996 82 T CB 1.654 70.510 68.868 -0.019 0.000 1.070 82 T HN 1.610 nan 8.240 nan 0.000 0.465 83 V N -0.472 119.224 119.914 -0.365 0.000 3.078 83 V HA 1.017 5.137 4.120 -0.000 0.000 0.311 83 V C -0.702 175.109 176.094 -0.471 0.000 1.138 83 V CA -0.760 61.178 62.300 -0.604 0.000 1.007 83 V CB 2.145 33.313 31.823 -1.090 0.000 1.045 83 V HN 0.875 nan 8.190 nan 0.000 0.432 84 S N 0.105 115.546 115.700 -0.432 0.000 2.627 84 S HA 1.055 5.525 4.470 -0.000 0.000 0.283 84 S C 0.042 174.489 174.600 -0.254 0.000 1.127 84 S CA -0.064 57.964 58.200 -0.286 0.000 0.863 84 S CB 1.726 64.818 63.200 -0.180 0.000 1.121 84 S HN 1.955 nan 8.310 nan 0.000 0.479 85 G N 0.440 109.149 108.800 -0.151 0.000 2.336 85 G HA2 0.478 4.438 3.960 -0.000 0.000 0.286 85 G HA3 0.478 4.438 3.960 -0.000 0.000 0.286 85 G C -2.090 172.818 174.900 0.014 0.000 1.269 85 G CA -0.669 44.382 45.100 -0.083 0.000 0.873 85 G HN 0.826 nan 8.290 nan 0.000 0.494 86 F N -0.755 119.137 119.950 -0.096 0.000 2.598 86 F HA 0.887 5.414 4.527 -0.000 0.000 0.327 86 F C -0.373 175.334 175.800 -0.155 0.000 1.057 86 F CA -1.876 56.060 58.000 -0.107 0.000 0.957 86 F CB 0.971 39.920 39.000 -0.085 0.000 1.278 86 F HN 0.374 nan 8.300 nan 0.000 0.484 87 L N 1.890 123.074 121.223 -0.065 0.000 2.395 87 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 87 L C -0.031 176.692 176.870 -0.246 0.000 1.133 87 L CA 0.138 54.844 54.840 -0.223 0.000 0.812 87 L CB 1.048 43.021 42.059 -0.143 0.000 1.125 87 L HN 0.885 nan 8.230 nan 0.000 0.452 88 S N 1.468 116.865 115.700 -0.504 0.000 2.588 88 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 88 S C -0.910 173.401 174.600 -0.480 0.000 1.130 88 S CA -0.609 57.338 58.200 -0.422 0.000 0.855 88 S CB 2.937 65.964 63.200 -0.289 0.000 1.116 88 S HN 0.570 nan 8.310 nan 0.000 0.472 89 Q N 1.058 120.722 119.800 -0.226 0.000 2.365 89 Q HA 0.638 4.978 4.340 -0.000 0.000 0.269 89 Q C -1.933 174.187 176.000 0.200 0.000 1.061 89 Q CA -0.472 55.325 55.803 -0.010 0.000 0.816 89 Q CB 1.602 30.305 28.738 -0.057 0.000 1.325 89 Q HN 0.692 nan 8.270 nan 0.000 0.446 90 D N 1.307 121.891 120.400 0.307 0.000 2.807 90 D HA 0.204 4.844 4.640 -0.000 0.000 0.279 90 D C -1.279 175.116 176.300 0.159 0.000 1.247 90 D CA -0.504 53.667 54.000 0.285 0.000 0.749 90 D CB 1.075 42.142 40.800 0.446 0.000 1.264 90 D HN 0.669 nan 8.370 nan 0.000 0.421 91 I N -0.266 120.375 120.570 0.118 0.000 2.395 91 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 91 I C -0.324 175.799 176.117 0.009 0.000 1.023 91 I CA -0.411 60.925 61.300 0.060 0.000 1.350 91 I CB 0.728 38.766 38.000 0.064 0.000 1.409 91 I HN 0.194 nan 8.210 nan 0.000 0.507 92 I N 5.535 126.090 120.570 -0.025 0.000 2.377 92 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 92 I C -0.069 176.041 176.117 -0.012 0.000 0.987 92 I CA -0.442 60.819 61.300 -0.064 0.000 1.185 92 I CB 2.034 39.962 38.000 -0.120 0.000 1.341 92 I HN 0.637 nan 8.210 nan 0.000 0.455 93 T N 5.875 120.431 114.554 0.003 0.000 2.743 93 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 93 T C -0.177 174.546 174.700 0.038 0.000 0.972 93 T CA -0.389 61.724 62.100 0.023 0.000 0.967 93 T CB 1.073 69.958 68.868 0.028 0.000 0.926 93 T HN 0.218 nan 8.240 nan 0.000 0.459 94 V N 2.943 122.882 119.914 0.042 0.000 2.325 94 V HA 0.511 4.631 4.120 -0.000 0.000 0.280 94 V C 1.099 177.212 176.094 0.031 0.000 1.016 94 V CA -0.995 61.342 62.300 0.061 0.000 0.818 94 V CB 0.894 32.761 31.823 0.073 0.000 1.019 94 V HN 1.143 nan 8.190 nan 0.000 0.434 95 G N 3.591 112.409 108.800 0.030 0.000 2.359 95 G HA2 0.075 4.035 3.960 -0.000 0.000 0.278 95 G HA3 0.075 4.035 3.960 -0.000 0.000 0.278 95 G C 1.228 176.135 174.900 0.013 0.000 0.872 95 G CA 1.093 46.202 45.100 0.014 0.000 1.185 95 G HN 2.115 nan 8.290 nan 0.000 0.474 96 G N -1.248 107.564 108.800 0.019 0.000 2.259 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 96 G C 0.393 175.304 174.900 0.019 0.000 1.001 96 G CA 0.050 45.161 45.100 0.018 0.000 0.627 96 G HN 1.084 nan 8.290 nan 0.000 0.501 97 I N 2.324 122.906 120.570 0.020 0.000 2.437 97 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 97 I C 0.409 176.539 176.117 0.021 0.000 0.984 97 I CA -0.216 61.096 61.300 0.020 0.000 1.214 97 I CB 2.053 40.066 38.000 0.021 0.000 1.365 97 I HN 0.264 nan 8.210 nan 0.000 0.469 98 T N 3.183 117.748 114.554 0.018 0.000 2.812 98 T HA 0.687 5.037 4.350 -0.000 0.000 0.282 98 T C -0.864 173.846 174.700 0.016 0.000 0.990 98 T CA -0.785 61.326 62.100 0.020 0.000 0.960 98 T CB 1.744 70.626 68.868 0.023 0.000 0.948 98 T HN 0.382 nan 8.240 nan 0.000 0.438 99 V N 2.523 122.446 119.914 0.016 0.000 2.888 99 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 99 V C -0.298 175.809 176.094 0.022 0.000 1.114 99 V CA -0.487 61.821 62.300 0.014 0.000 0.940 99 V CB 2.479 34.306 31.823 0.007 0.000 1.021 99 V HN 1.126 nan 8.190 nan 0.000 0.426 100 T N 5.579 120.150 114.554 0.028 0.000 2.769 100 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 100 T C -0.410 174.319 174.700 0.049 0.000 0.931 100 T CA 0.511 62.637 62.100 0.044 0.000 1.139 100 T CB 0.465 69.356 68.868 0.039 0.000 0.881 100 T HN 0.757 nan 8.240 nan 0.000 0.532 101 Q N 3.300 123.146 119.800 0.076 0.000 2.375 101 Q HA 0.497 4.837 4.340 -0.000 0.000 0.271 101 Q C -1.032 175.079 176.000 0.186 0.000 1.074 101 Q CA -0.647 55.214 55.803 0.098 0.000 0.808 101 Q CB 1.401 30.178 28.738 0.064 0.000 1.327 101 Q HN 0.504 nan 8.270 nan 0.000 0.441 102 M N 5.140 124.817 119.600 0.128 0.000 2.080 102 M HA 0.366 4.846 4.480 -0.000 0.000 0.350 102 M C -1.124 175.254 176.300 0.129 0.000 1.173 102 M CA -0.322 55.025 55.300 0.078 0.000 1.052 102 M CB -0.039 32.561 32.600 0.001 0.000 1.577 102 M HN 0.689 nan 8.290 nan 0.000 0.455 103 F N 0.990 120.893 119.950 -0.079 0.000 2.679 103 F HA 0.967 5.494 4.527 -0.000 0.000 0.341 103 F C 0.056 175.795 175.800 -0.103 0.000 1.095 103 F CA -1.525 56.422 58.000 -0.089 0.000 1.004 103 F CB 0.536 39.445 39.000 -0.152 0.000 1.388 103 F HN 0.436 nan 8.300 nan 0.000 0.505 104 G N 0.023 108.810 108.800 -0.022 0.000 2.379 104 G HA2 0.484 4.444 3.960 -0.000 0.000 0.327 104 G HA3 0.484 4.444 3.960 -0.000 0.000 0.327 104 G C -1.705 173.080 174.900 -0.191 0.000 1.145 104 G CA -0.641 44.340 45.100 -0.198 0.000 0.905 104 G HN 0.720 nan 8.290 nan 0.000 0.466 105 E N 1.272 121.150 120.200 -0.536 0.000 2.109 105 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 105 E C -0.445 175.880 176.600 -0.458 0.000 0.954 105 E CA -0.424 55.682 56.400 -0.489 0.000 0.779 105 E CB 1.679 30.845 29.700 -0.890 0.000 1.093 105 E HN 0.196 nan 8.360 nan 0.000 0.401 106 V N 3.880 123.673 119.914 -0.200 0.000 2.461 106 V HA 0.060 4.180 4.120 -0.000 0.000 0.275 106 V C 1.221 177.209 176.094 -0.177 0.000 1.047 106 V CA 0.275 62.420 62.300 -0.258 0.000 0.955 106 V CB 1.263 32.862 31.823 -0.374 0.000 0.988 106 V HN 0.900 nan 8.190 nan 0.000 0.471 107 T N 0.658 115.113 114.554 -0.165 0.000 2.969 107 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 107 T C 0.413 174.948 174.700 -0.276 0.000 1.021 107 T CA -0.113 61.944 62.100 -0.070 0.000 1.003 107 T CB 0.227 69.157 68.868 0.104 0.000 1.040 107 T HN 0.588 nan 8.240 nan 0.000 0.492 108 E N 1.235 121.170 120.200 -0.441 0.000 2.102 108 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 108 E C -1.407 174.673 176.600 -0.867 0.000 0.894 108 E CA -0.201 55.722 56.400 -0.795 0.000 0.746 108 E CB 1.554 31.041 29.700 -0.355 0.000 1.129 108 E HN 0.296 nan 8.360 nan 0.000 0.416 109 M N 4.673 123.591 119.600 -1.137 0.000 2.006 109 M HA 0.333 4.813 4.480 -0.000 0.000 0.314 109 M C -2.680 173.385 176.300 -0.393 0.000 0.926 109 M CA -2.119 52.739 55.300 -0.736 0.000 0.906 109 M CB 1.296 33.589 32.600 -0.511 0.000 1.422 109 M HN 0.070 nan 8.290 nan 0.000 0.397 110 P HA 0.005 nan 4.420 nan 0.000 0.261 110 P C 0.112 177.523 177.300 0.185 0.000 1.183 110 P CA 0.274 63.418 63.100 0.073 0.000 0.761 110 P CB 0.796 32.561 31.700 0.108 0.000 0.785 111 A N 4.926 127.847 122.820 0.169 0.000 1.927 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 111 A C 1.014 178.670 177.584 0.120 0.000 1.185 111 A CA 1.299 53.411 52.037 0.125 0.000 0.639 111 A CB -0.950 18.095 19.000 0.075 0.000 0.820 111 A HN 0.578 nan 8.150 nan 0.000 0.451 112 L N 0.495 121.791 121.223 0.122 0.000 2.272 112 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 112 L C -1.959 175.005 176.870 0.155 0.000 1.032 112 L CA -1.843 53.050 54.840 0.088 0.000 0.810 112 L CB 2.144 44.236 42.059 0.056 0.000 1.205 112 L HN 0.074 nan 8.230 nan 0.000 0.422 113 P HA 0.116 nan 4.420 nan 0.000 0.282 113 P C 0.708 177.900 177.300 -0.181 0.000 1.373 113 P CA -0.015 63.028 63.100 -0.095 0.000 1.001 113 P CB 0.224 31.823 31.700 -0.168 0.000 1.489 114 F N -0.456 119.475 119.950 -0.031 0.000 2.583 114 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 114 F C 2.176 177.977 175.800 0.000 0.000 1.131 114 F CA 0.855 58.814 58.000 -0.069 0.000 1.467 114 F CB -0.532 38.420 39.000 -0.080 0.000 1.097 114 F HN -0.074 nan 8.300 nan 0.000 0.586 115 M N -0.655 118.993 119.600 0.080 0.000 2.556 115 M HA 0.097 4.577 4.480 -0.000 0.000 0.245 115 M C 1.523 177.772 176.300 -0.085 0.000 1.128 115 M CA 0.942 56.227 55.300 -0.024 0.000 1.069 115 M CB -0.351 32.194 32.600 -0.092 0.000 1.469 115 M HN 0.235 nan 8.290 nan 0.000 0.494 116 L N -0.933 120.239 121.223 -0.085 0.000 2.515 116 L HA 0.270 4.610 4.340 -0.000 0.000 0.223 116 L C 1.069 177.851 176.870 -0.147 0.000 1.079 116 L CA -0.263 54.519 54.840 -0.097 0.000 0.857 116 L CB -0.375 41.642 42.059 -0.072 0.000 1.050 116 L HN 0.041 nan 8.230 nan 0.000 0.476 117 A N 0.823 123.497 122.820 -0.244 0.000 2.524 117 A HA 0.046 4.366 4.320 -0.000 0.000 0.250 117 A C 1.025 178.366 177.584 -0.405 0.000 1.078 117 A CA 0.001 51.720 52.037 -0.530 0.000 0.761 117 A CB 0.186 18.521 19.000 -1.108 0.000 1.012 117 A HN 0.196 nan 8.150 nan 0.000 0.500 118 E N 1.638 121.588 120.200 -0.415 0.000 2.442 118 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 118 E C -0.074 176.174 176.600 -0.586 0.000 1.030 118 E CA 0.307 56.421 56.400 -0.477 0.000 0.869 118 E CB -0.055 29.285 29.700 -0.599 0.000 0.857 118 E HN 0.753 nan 8.360 nan 0.000 0.505 119 F N -0.176 119.403 119.950 -0.618 0.000 2.403 119 F HA 0.422 4.949 4.527 -0.000 0.000 0.326 119 F C 0.977 176.619 175.800 -0.263 0.000 1.081 119 F CA -1.112 56.539 58.000 -0.581 0.000 1.041 119 F CB 0.657 39.343 39.000 -0.523 0.000 1.234 119 F HN -0.372 nan 8.300 nan 0.000 0.503 120 D N 0.611 120.944 120.400 -0.112 0.000 2.197 120 D HA 0.212 4.852 4.640 -0.000 0.000 0.212 120 D C 0.894 176.965 176.300 -0.382 0.000 0.963 120 D CA 1.267 55.158 54.000 -0.182 0.000 0.864 120 D CB 0.129 41.001 40.800 0.120 0.000 1.009 120 D HN 0.748 nan 8.370 nan 0.000 0.479 121 G N -0.470 108.081 108.800 -0.416 0.000 2.975 121 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 121 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 121 G C -1.475 172.912 174.900 -0.855 0.000 1.334 121 G CA -0.356 44.106 45.100 -1.063 0.000 0.843 121 G HN -0.030 nan 8.290 nan 0.000 0.548 122 V N -0.501 118.641 119.914 -1.285 0.000 2.735 122 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 122 V C -0.643 175.119 176.094 -0.553 0.000 1.061 122 V CA -0.702 61.148 62.300 -0.750 0.000 0.913 122 V CB 1.960 33.515 31.823 -0.446 0.000 1.005 122 V HN 0.518 nan 8.190 nan 0.000 0.428 123 V N 2.991 122.630 119.914 -0.457 0.000 2.284 123 V HA 0.499 4.619 4.120 -0.000 0.000 0.274 123 V C 0.839 176.841 176.094 -0.153 0.000 1.023 123 V CA -0.413 61.695 62.300 -0.321 0.000 0.808 123 V CB 1.350 32.890 31.823 -0.471 0.000 1.035 123 V HN 1.036 nan 8.190 nan 0.000 0.445 124 G N 5.259 114.037 108.800 -0.036 0.000 2.299 124 G HA2 0.274 4.234 3.960 -0.000 0.000 0.256 124 G HA3 0.274 4.234 3.960 -0.000 0.000 0.256 124 G C 0.624 175.526 174.900 0.003 0.000 1.259 124 G CA -0.298 44.821 45.100 0.032 0.000 0.943 124 G HN 0.521 nan 8.290 nan 0.000 0.479 125 M N 2.874 122.452 119.600 -0.036 0.000 2.383 125 M HA 0.179 4.659 4.480 -0.000 0.000 0.247 125 M C 1.397 177.757 176.300 0.099 0.000 1.117 125 M CA -0.705 54.510 55.300 -0.142 0.000 0.995 125 M CB 0.032 32.374 32.600 -0.430 0.000 1.480 125 M HN 0.497 nan 8.290 nan 0.000 0.485 126 G N 0.057 108.961 108.800 0.174 0.000 2.621 126 G HA2 0.414 4.374 3.960 -0.000 0.000 0.271 126 G HA3 0.414 4.374 3.960 -0.000 0.000 0.271 126 G C -0.611 174.361 174.900 0.120 0.000 1.236 126 G CA -0.507 44.763 45.100 0.283 0.000 0.958 126 G HN 0.140 nan 8.290 nan 0.000 0.512 127 F N -1.106 118.891 119.950 0.077 0.000 2.378 127 F HA 0.298 4.825 4.527 -0.000 0.000 0.319 127 F C 1.709 177.533 175.800 0.040 0.000 1.155 127 F CA -0.443 57.571 58.000 0.024 0.000 1.157 127 F CB 1.172 40.106 39.000 -0.109 0.000 1.252 127 F HN 0.278 nan 8.300 nan 0.000 0.550 128 I N 0.599 121.314 120.570 0.242 0.000 2.454 128 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 128 I C 1.671 177.854 176.117 0.109 0.000 1.156 128 I CA 1.297 62.682 61.300 0.142 0.000 1.433 128 I CB -0.066 38.001 38.000 0.111 0.000 1.082 128 I HN 0.679 nan 8.210 nan 0.000 0.432 129 E N 0.382 120.648 120.200 0.110 0.000 2.160 129 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 129 E C 1.850 178.478 176.600 0.046 0.000 0.991 129 E CA 1.024 57.450 56.400 0.044 0.000 0.810 129 E CB -0.024 29.666 29.700 -0.017 0.000 0.742 129 E HN 0.489 nan 8.360 nan 0.000 0.466 130 Q N -0.577 119.274 119.800 0.085 0.000 2.356 130 Q HA 0.265 4.605 4.340 -0.000 0.000 0.205 130 Q C 0.061 176.102 176.000 0.069 0.000 0.901 130 Q CA 0.206 56.054 55.803 0.075 0.000 0.938 130 Q CB 0.633 29.438 28.738 0.111 0.000 1.081 130 Q HN 0.166 nan 8.270 nan 0.000 0.517 131 A N 1.395 124.261 122.820 0.076 0.000 2.477 131 A HA 0.263 4.583 4.320 -0.000 0.000 0.246 131 A C 0.123 177.726 177.584 0.031 0.000 1.078 131 A CA -0.130 51.944 52.037 0.062 0.000 0.770 131 A CB 0.002 19.043 19.000 0.068 0.000 1.011 131 A HN 0.247 nan 8.150 nan 0.000 0.494 132 I N 1.866 122.445 120.570 0.016 0.000 2.395 132 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 132 I C 1.372 177.485 176.117 -0.007 0.000 1.023 132 I CA 0.971 62.266 61.300 -0.008 0.000 1.350 132 I CB 1.103 39.081 38.000 -0.036 0.000 1.409 132 I HN 1.023 nan 8.210 nan 0.000 0.507 133 G N 5.538 114.331 108.800 -0.011 0.000 2.136 133 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 133 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 133 G C 0.685 175.584 174.900 -0.002 0.000 0.989 133 G CA 0.314 45.407 45.100 -0.011 0.000 0.682 133 G HN 0.972 nan 8.290 nan 0.000 0.522 134 R N -3.114 117.390 120.500 0.007 0.000 3.722 134 R HA -0.152 4.188 4.340 -0.000 0.000 0.284 134 R C 0.066 176.377 176.300 0.018 0.000 1.165 134 R CA 1.318 57.427 56.100 0.014 0.000 0.779 134 R CB -2.720 27.585 30.300 0.009 0.000 1.179 134 R HN 1.152 nan 8.270 nan 0.000 0.491 135 V N 1.406 121.332 119.914 0.020 0.000 2.508 135 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 135 V C 0.896 177.013 176.094 0.039 0.000 1.041 135 V CA 0.353 62.667 62.300 0.023 0.000 1.016 135 V CB 1.421 33.255 31.823 0.019 0.000 0.984 135 V HN 0.438 nan 8.190 nan 0.000 0.478 136 T N 8.962 123.538 114.554 0.037 0.000 2.792 136 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 136 T C -2.155 172.579 174.700 0.057 0.000 0.970 136 T CA -0.326 61.801 62.100 0.046 0.000 1.187 136 T CB 0.127 69.016 68.868 0.034 0.000 0.915 136 T HN 0.508 nan 8.240 nan 0.000 0.529 137 P HA 0.069 nan 4.420 nan 0.000 0.266 137 P C 1.205 178.554 177.300 0.081 0.000 1.193 137 P CA -0.188 62.963 63.100 0.085 0.000 0.770 137 P CB 0.490 32.254 31.700 0.106 0.000 0.836 138 I N 2.250 122.867 120.570 0.078 0.000 2.335 138 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 138 I C 1.728 177.904 176.117 0.099 0.000 1.129 138 I CA 1.427 62.768 61.300 0.070 0.000 1.402 138 I CB -0.154 37.877 38.000 0.051 0.000 1.069 138 I HN 0.299 nan 8.210 nan 0.000 0.424 139 F N 1.541 121.469 119.950 -0.037 0.000 2.146 139 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 139 F C 2.206 178.017 175.800 0.019 0.000 1.096 139 F CA 1.647 59.628 58.000 -0.032 0.000 1.275 139 F CB -0.167 38.796 39.000 -0.062 0.000 1.008 139 F HN 0.142 nan 8.300 nan 0.000 0.480 140 D N 0.336 120.749 120.400 0.022 0.000 2.104 140 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 140 D C 1.739 177.980 176.300 -0.099 0.000 0.994 140 D CA 1.772 55.741 54.000 -0.053 0.000 0.830 140 D CB -0.730 40.093 40.800 0.038 0.000 0.959 140 D HN 0.466 nan 8.370 nan 0.000 0.452 141 N N 0.460 119.132 118.700 -0.047 0.000 2.061 141 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 141 N C 2.121 177.583 175.510 -0.080 0.000 1.030 141 N CA 0.681 53.706 53.050 -0.041 0.000 0.856 141 N CB -0.061 38.422 38.487 -0.006 0.000 1.023 141 N HN 0.142 nan 8.380 nan 0.000 0.424 142 I N 0.753 121.252 120.570 -0.119 0.000 2.286 142 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 142 I C 1.770 177.763 176.117 -0.206 0.000 1.115 142 I CA 0.618 61.833 61.300 -0.141 0.000 1.392 142 I CB -0.156 37.766 38.000 -0.131 0.000 1.065 142 I HN 0.202 nan 8.210 nan 0.000 0.418 143 I N 0.482 120.848 120.570 -0.340 0.000 2.286 143 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 143 I C 2.682 178.714 176.117 -0.142 0.000 1.115 143 I CA 1.408 62.532 61.300 -0.293 0.000 1.392 143 I CB -1.209 36.589 38.000 -0.337 0.000 1.065 143 I HN 0.153 nan 8.210 nan 0.000 0.418 144 S N 0.870 116.504 115.700 -0.109 0.000 2.374 144 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 144 S C 1.712 176.285 174.600 -0.046 0.000 1.037 144 S CA 1.534 59.699 58.200 -0.059 0.000 1.024 144 S CB -0.429 62.747 63.200 -0.041 0.000 0.861 144 S HN 0.676 nan 8.310 nan 0.000 0.456 145 Q N 1.166 120.936 119.800 -0.050 0.000 2.515 145 Q HA 0.180 4.520 4.340 -0.000 0.000 0.212 145 Q C 0.907 176.890 176.000 -0.029 0.000 0.970 145 Q CA 0.431 56.215 55.803 -0.031 0.000 0.941 145 Q CB -0.795 27.928 28.738 -0.025 0.000 0.998 145 Q HN 0.370 nan 8.270 nan 0.000 0.518 146 G N 1.480 110.256 108.800 -0.040 0.000 2.306 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.274 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.274 146 G C 0.456 175.347 174.900 -0.016 0.000 0.890 146 G CA 0.574 45.657 45.100 -0.029 0.000 1.298 146 G HN 0.760 nan 8.290 nan 0.000 0.445 147 V N -1.520 118.384 119.914 -0.016 0.000 3.426 147 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 147 V C 1.098 177.198 176.094 0.010 0.000 1.544 147 V CA -0.007 62.292 62.300 -0.001 0.000 1.017 147 V CB -0.125 31.698 31.823 -0.000 0.000 0.821 147 V HN 0.369 nan 8.190 nan 0.000 0.432 148 L N 1.597 122.825 121.223 0.008 0.000 2.380 148 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 148 L C 1.646 178.542 176.870 0.043 0.000 1.138 148 L CA 0.013 54.875 54.840 0.037 0.000 0.832 148 L CB 0.919 43.009 42.059 0.052 0.000 1.124 148 L HN 0.133 nan 8.230 nan 0.000 0.454 149 K N 1.399 121.832 120.400 0.055 0.000 2.063 149 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 149 K C 0.090 176.723 176.600 0.055 0.000 1.048 149 K CA 1.408 57.725 56.287 0.050 0.000 0.928 149 K CB 0.131 32.664 32.500 0.055 0.000 0.713 149 K HN 0.582 nan 8.250 nan 0.000 0.442 150 E N -0.151 120.097 120.200 0.079 0.000 2.367 150 E HA 0.039 4.388 4.350 -0.000 0.000 0.273 150 E C -1.404 175.281 176.600 0.142 0.000 0.903 150 E CA -0.482 55.970 56.400 0.086 0.000 0.764 150 E CB 1.785 31.528 29.700 0.071 0.000 1.252 150 E HN -0.061 nan 8.360 nan 0.000 0.446 151 D N 2.369 122.853 120.400 0.141 0.000 2.941 151 D HA 0.089 4.729 4.640 -0.000 0.000 0.236 151 D C -0.760 175.758 176.300 0.363 0.000 1.147 151 D CA 0.198 54.338 54.000 0.233 0.000 0.975 151 D CB -0.465 40.431 40.800 0.159 0.000 1.162 151 D HN 0.242 nan 8.370 nan 0.000 0.444 152 V N -1.360 118.773 119.914 0.366 0.000 3.206 152 V HA 0.865 4.985 4.120 -0.000 0.000 0.305 152 V C -1.095 175.113 176.094 0.191 0.000 1.257 152 V CA -1.178 61.222 62.300 0.166 0.000 1.057 152 V CB 1.996 33.811 31.823 -0.014 0.000 1.075 152 V HN 0.026 nan 8.190 nan 0.000 0.443 153 F N -0.614 119.283 119.950 -0.089 0.000 2.631 153 F HA 0.948 5.475 4.527 -0.000 0.000 0.308 153 F C -0.508 175.262 175.800 -0.049 0.000 1.097 153 F CA -0.686 57.228 58.000 -0.144 0.000 0.952 153 F CB 1.492 40.253 39.000 -0.397 0.000 1.307 153 F HN 0.573 nan 8.300 nan 0.000 0.450 154 S N 1.153 116.924 115.700 0.119 0.000 2.600 154 S HA 0.781 5.251 4.470 -0.000 0.000 0.300 154 S C -1.658 172.858 174.600 -0.140 0.000 1.087 154 S CA -0.575 57.666 58.200 0.068 0.000 0.965 154 S CB 1.676 65.001 63.200 0.210 0.000 1.089 154 S HN 0.499 nan 8.310 nan 0.000 0.496 155 F N 1.688 121.443 119.950 -0.325 0.000 2.532 155 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 155 F C -0.796 174.598 175.800 -0.676 0.000 1.089 155 F CA -0.700 57.049 58.000 -0.419 0.000 0.926 155 F CB 1.581 40.337 39.000 -0.407 0.000 1.168 155 F HN 0.582 nan 8.300 nan 0.000 0.459 156 Y N 4.138 124.196 120.300 -0.403 0.000 2.322 156 Y HA 0.439 4.989 4.550 -0.000 0.000 0.324 156 Y C -2.028 173.873 175.900 0.002 0.000 1.027 156 Y CA -1.423 56.514 58.100 -0.273 0.000 1.179 156 Y CB 0.650 39.031 38.460 -0.132 0.000 1.136 156 Y HN 0.572 nan 8.280 nan 0.000 0.449 157 Y N 5.598 125.470 120.300 -0.715 0.000 2.331 157 Y HA 0.273 4.823 4.550 -0.000 0.000 0.338 157 Y C 0.380 175.843 175.900 -0.729 0.000 0.976 157 Y CA -1.146 56.491 58.100 -0.772 0.000 1.137 157 Y CB 1.327 39.196 38.460 -0.984 0.000 1.172 157 Y HN 0.616 nan 8.280 nan 0.000 0.478 158 N N 2.923 121.396 118.700 -0.378 0.000 2.379 158 N HA 0.270 5.010 4.740 -0.000 0.000 0.260 158 N C -0.713 174.833 175.510 0.060 0.000 1.254 158 N CA -0.365 52.568 53.050 -0.196 0.000 0.958 158 N CB 0.791 39.238 38.487 -0.068 0.000 1.208 158 N HN 0.618 nan 8.380 nan 0.000 0.532 159 R N 0.541 121.083 120.500 0.069 0.000 2.368 159 R HA 0.195 4.535 4.340 -0.000 0.000 0.302 159 R C -0.583 175.755 176.300 0.063 0.000 1.002 159 R CA -0.783 55.371 56.100 0.090 0.000 0.929 159 R CB 0.690 31.037 30.300 0.079 0.000 1.073 159 R HN 0.531 nan 8.270 nan 0.000 0.464 160 D N 0.752 121.181 120.400 0.049 0.000 2.423 160 D HA 0.049 4.689 4.640 -0.000 0.000 0.238 160 D C -0.796 175.514 176.300 0.018 0.000 1.142 160 D CA 0.849 54.851 54.000 0.003 0.000 0.884 160 D CB 0.806 41.588 40.800 -0.030 0.000 1.199 160 D HN 0.308 nan 8.370 nan 0.000 0.438 161 S N 2.012 117.715 115.700 0.005 0.000 2.546 161 S HA 0.187 4.656 4.470 -0.000 0.000 0.272 161 S C 0.316 174.919 174.600 0.005 0.000 1.140 161 S CA -0.674 57.535 58.200 0.015 0.000 0.920 161 S CB 1.910 65.127 63.200 0.029 0.000 1.083 161 S HN 0.394 nan 8.310 nan 0.000 0.476 162 E N 1.653 121.858 120.200 0.008 0.000 2.140 162 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 162 E C 0.558 177.165 176.600 0.012 0.000 0.973 162 E CA 0.656 57.058 56.400 0.005 0.000 0.829 162 E CB 0.148 29.851 29.700 0.004 0.000 0.781 162 E HN 0.577 nan 8.360 nan 0.000 0.466 163 N N 0.445 119.155 118.700 0.017 0.000 2.758 163 N HA 0.098 4.838 4.740 -0.000 0.000 0.293 163 N C -0.748 174.774 175.510 0.021 0.000 1.273 163 N CA 0.037 53.098 53.050 0.019 0.000 1.022 163 N CB 0.974 39.473 38.487 0.020 0.000 1.334 163 N HN -0.142 nan 8.380 nan 0.000 0.519 164 S N 0.413 116.125 115.700 0.021 0.000 2.596 164 S HA 0.073 4.542 4.470 -0.000 0.000 0.305 164 S C -1.356 173.258 174.600 0.023 0.000 1.086 164 S CA -0.524 57.690 58.200 0.025 0.000 0.909 164 S CB 1.108 64.327 63.200 0.032 0.000 1.106 164 S HN 0.083 nan 8.310 nan 0.000 0.450 165 Q N 2.501 122.316 119.800 0.024 0.000 2.894 165 Q HA 0.404 4.744 4.340 -0.000 0.000 0.358 165 Q C 0.268 176.286 176.000 0.029 0.000 1.155 165 Q CA 0.187 56.003 55.803 0.022 0.000 0.960 165 Q CB 0.385 29.135 28.738 0.021 0.000 1.428 165 Q HN 0.571 nan 8.270 nan 0.000 0.437 166 S N -0.208 115.513 115.700 0.034 0.000 2.614 166 S HA 0.285 4.755 4.470 -0.000 0.000 0.265 166 S C -0.197 174.434 174.600 0.051 0.000 1.303 166 S CA -0.753 57.478 58.200 0.052 0.000 1.000 166 S CB 0.321 63.561 63.200 0.067 0.000 0.935 166 S HN 0.566 nan 8.310 nan 0.000 0.551 167 L N 3.891 125.162 121.223 0.081 0.000 2.559 167 L HA 0.330 4.669 4.340 -0.000 0.000 0.274 167 L C 1.275 178.184 176.870 0.065 0.000 1.205 167 L CA 1.039 55.930 54.840 0.085 0.000 0.907 167 L CB 0.101 42.244 42.059 0.140 0.000 1.153 167 L HN 0.769 nan 8.230 nan 0.000 0.490 168 G N 3.175 111.983 108.800 0.013 0.000 2.453 168 G HA2 0.444 4.404 3.960 -0.000 0.000 0.215 168 G HA3 0.444 4.404 3.960 -0.000 0.000 0.215 168 G C 0.536 175.452 174.900 0.028 0.000 1.147 168 G CA 0.516 45.597 45.100 -0.031 0.000 0.802 168 G HN 1.207 nan 8.290 nan 0.000 0.535 169 G N -1.782 107.045 108.800 0.044 0.000 2.328 169 G HA2 0.481 4.440 3.960 -0.000 0.000 0.295 169 G HA3 0.481 4.440 3.960 -0.000 0.000 0.295 169 G C -2.039 172.928 174.900 0.112 0.000 1.413 169 G CA -0.317 44.809 45.100 0.043 0.000 0.817 169 G HN 0.434 nan 8.290 nan 0.000 0.546 170 Q N -0.592 119.287 119.800 0.132 0.000 2.352 170 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 170 Q C -1.970 173.948 176.000 -0.137 0.000 1.006 170 Q CA -0.856 54.968 55.803 0.034 0.000 0.880 170 Q CB 2.597 31.401 28.738 0.109 0.000 1.392 170 Q HN 0.873 nan 8.270 nan 0.000 0.401 171 I N 3.411 123.777 120.570 -0.341 0.000 2.474 171 I HA 0.601 4.771 4.170 -0.000 0.000 0.294 171 I C -1.513 174.387 176.117 -0.361 0.000 1.005 171 I CA -0.935 59.988 61.300 -0.629 0.000 1.113 171 I CB 1.782 39.074 38.000 -1.181 0.000 1.289 171 I HN 0.487 nan 8.210 nan 0.000 0.436 172 V N 7.931 127.714 119.914 -0.217 0.000 2.409 172 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 172 V C -0.064 176.031 176.094 0.002 0.000 1.020 172 V CA -0.620 61.649 62.300 -0.052 0.000 0.848 172 V CB 1.507 33.384 31.823 0.090 0.000 0.990 172 V HN 0.548 nan 8.190 nan 0.000 0.430 173 L N 4.586 125.817 121.223 0.014 0.000 2.276 173 L HA 0.660 5.000 4.340 -0.000 0.000 0.286 173 L C 1.295 178.277 176.870 0.187 0.000 1.061 173 L CA 0.405 55.333 54.840 0.146 0.000 0.807 173 L CB 0.969 43.103 42.059 0.126 0.000 1.177 173 L HN 0.954 nan 8.230 nan 0.000 0.429 174 G N 2.129 111.092 108.800 0.273 0.000 2.194 174 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.236 174 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.236 174 G C 0.267 175.256 174.900 0.148 0.000 0.987 174 G CA -0.108 45.114 45.100 0.202 0.000 0.635 174 G HN 1.181 nan 8.290 nan 0.000 0.520 175 G N -1.594 107.290 108.800 0.140 0.000 2.474 175 G HA2 0.706 4.666 3.960 -0.000 0.000 0.234 175 G HA3 0.706 4.666 3.960 -0.000 0.000 0.234 175 G C -0.872 174.118 174.900 0.149 0.000 1.204 175 G CA 0.863 46.034 45.100 0.120 0.000 0.939 175 G HN 1.246 nan 8.290 nan 0.000 0.491 176 S N -0.634 115.188 115.700 0.203 0.000 2.651 176 S HA 0.647 5.117 4.470 -0.000 0.000 0.279 176 S C -2.069 172.721 174.600 0.317 0.000 1.148 176 S CA -0.493 57.911 58.200 0.340 0.000 0.837 176 S CB 2.197 65.635 63.200 0.397 0.000 1.138 176 S HN 0.680 nan 8.310 nan 0.000 0.478 177 D N 1.016 121.639 120.400 0.371 0.000 2.454 177 D HA 0.459 5.099 4.640 -0.000 0.000 0.247 177 D C -2.131 174.141 176.300 -0.046 0.000 1.129 177 D CA -2.244 51.863 54.000 0.178 0.000 0.877 177 D CB 1.497 42.438 40.800 0.234 0.000 1.082 177 D HN -0.017 nan 8.370 nan 0.000 0.537 178 P HA -0.139 nan 4.420 nan 0.000 0.224 178 P C 1.234 178.079 177.300 -0.758 0.000 1.142 178 P CA 0.737 63.300 63.100 -0.895 0.000 0.778 178 P CB 0.356 31.755 31.700 -0.502 0.000 0.764 179 Q N -1.329 118.153 119.800 -0.529 0.000 2.224 179 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 179 Q C 0.766 176.281 176.000 -0.810 0.000 0.970 179 Q CA 1.444 56.870 55.803 -0.628 0.000 0.865 179 Q CB -0.545 27.784 28.738 -0.681 0.000 0.922 179 Q HN 0.578 nan 8.270 nan 0.000 0.445 180 H N -1.434 117.437 119.070 -0.332 0.000 2.469 180 H HA 0.190 4.746 4.556 -0.000 0.000 0.286 180 H C -0.900 174.383 175.328 -0.076 0.000 1.106 180 H CA -0.396 55.459 56.048 -0.321 0.000 1.055 180 H CB 0.065 29.434 29.762 -0.655 0.000 1.618 180 H HN 0.103 nan 8.280 nan 0.000 0.559 181 Y N -2.058 118.083 120.300 -0.264 0.000 2.641 181 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 181 Y C -1.549 174.206 175.900 -0.243 0.000 1.174 181 Y CA -1.538 56.415 58.100 -0.245 0.000 1.057 181 Y CB 1.209 39.388 38.460 -0.468 0.000 1.322 181 Y HN -0.030 nan 8.280 nan 0.000 0.457 182 E N 1.242 121.426 120.200 -0.025 0.000 2.281 182 E HA 0.639 4.989 4.350 -0.000 0.000 0.262 182 E C 0.183 176.776 176.600 -0.011 0.000 0.933 182 E CA -0.922 55.422 56.400 -0.093 0.000 0.809 182 E CB 2.112 31.779 29.700 -0.055 0.000 1.242 182 E HN 1.251 nan 8.360 nan 0.000 0.418 183 G N 1.546 110.318 108.800 -0.047 0.000 2.575 183 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 183 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 183 G C -0.693 174.210 174.900 0.005 0.000 1.264 183 G CA 0.058 45.149 45.100 -0.014 0.000 0.935 183 G HN 0.645 nan 8.290 nan 0.000 0.568 184 N N -1.094 117.607 118.700 0.001 0.000 2.381 184 N HA 0.684 5.424 4.740 -0.000 0.000 0.294 184 N C -0.467 174.998 175.510 -0.075 0.000 1.216 184 N CA -0.780 52.270 53.050 -0.001 0.000 0.803 184 N CB 1.132 39.678 38.487 0.098 0.000 1.372 184 N HN 0.434 nan 8.380 nan 0.000 0.500 185 F N 0.308 120.244 119.950 -0.023 0.000 2.410 185 F HA 0.179 4.706 4.527 -0.000 0.000 0.334 185 F C 0.989 176.729 175.800 -0.100 0.000 1.134 185 F CA 0.215 58.093 58.000 -0.204 0.000 1.227 185 F CB 0.569 39.225 39.000 -0.574 0.000 1.194 185 F HN 0.313 nan 8.300 nan 0.000 0.571 186 H N 2.021 121.086 119.070 -0.010 0.000 2.600 186 H HA 0.358 4.914 4.556 -0.000 0.000 0.357 186 H C -1.711 173.567 175.328 -0.082 0.000 1.106 186 H CA -0.740 55.363 56.048 0.091 0.000 1.193 186 H CB 1.294 31.160 29.762 0.174 0.000 1.594 186 H HN 0.527 nan 8.280 nan 0.000 0.526 187 Y N 3.070 123.086 120.300 -0.473 0.000 2.528 187 Y HA 0.411 4.961 4.550 -0.000 0.000 0.335 187 Y C -0.166 175.580 175.900 -0.258 0.000 1.093 187 Y CA -1.035 56.888 58.100 -0.296 0.000 1.134 187 Y CB 1.446 39.758 38.460 -0.246 0.000 1.253 187 Y HN 0.416 nan 8.280 nan 0.000 0.478 188 I N 1.700 122.294 120.570 0.040 0.000 2.418 188 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 188 I C -0.483 175.662 176.117 0.046 0.000 1.008 188 I CA -0.755 60.590 61.300 0.075 0.000 1.104 188 I CB 1.287 39.355 38.000 0.113 0.000 1.264 188 I HN 0.565 nan 8.210 nan 0.000 0.438 189 N N 5.391 124.114 118.700 0.039 0.000 2.482 189 N HA 0.389 5.129 4.740 -0.000 0.000 0.260 189 N C -0.723 174.805 175.510 0.030 0.000 1.236 189 N CA -0.631 52.434 53.050 0.024 0.000 0.938 189 N CB 0.724 39.213 38.487 0.003 0.000 1.128 189 N HN 0.384 nan 8.380 nan 0.000 0.448 190 L N 2.393 123.629 121.223 0.023 0.000 2.417 190 L HA 0.084 4.424 4.340 -0.000 0.000 0.268 190 L C 1.591 178.444 176.870 -0.029 0.000 1.158 190 L CA -0.594 54.250 54.840 0.007 0.000 0.819 190 L CB 0.549 42.583 42.059 -0.043 0.000 1.112 190 L HN 0.595 nan 8.230 nan 0.000 0.458 191 I N 1.055 121.609 120.570 -0.027 0.000 2.361 191 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 191 I C 0.854 176.930 176.117 -0.070 0.000 1.133 191 I CA 1.524 62.804 61.300 -0.034 0.000 1.413 191 I CB -1.044 36.943 38.000 -0.022 0.000 1.073 191 I HN 0.765 nan 8.210 nan 0.000 0.424 192 K N -1.453 118.876 120.400 -0.118 0.000 2.639 192 K HA 0.287 4.606 4.320 -0.000 0.000 0.279 192 K C -0.641 175.772 176.600 -0.310 0.000 0.976 192 K CA -0.645 55.540 56.287 -0.169 0.000 0.861 192 K CB 0.749 33.164 32.500 -0.141 0.000 1.436 192 K HN -0.293 nan 8.250 nan 0.000 0.400 193 T N 0.721 115.058 114.554 -0.362 0.000 2.903 193 T HA 0.363 4.713 4.350 -0.000 0.000 0.314 193 T C 1.252 175.464 174.700 -0.813 0.000 1.078 193 T CA 1.620 63.332 62.100 -0.646 0.000 1.114 193 T CB 0.627 69.243 68.868 -0.420 0.000 0.987 193 T HN 1.058 nan 8.240 nan 0.000 0.548 194 G N 0.574 108.420 108.800 -1.589 0.000 2.284 194 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 194 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 194 G C -0.098 174.438 174.900 -0.607 0.000 1.009 194 G CA -0.073 44.458 45.100 -0.949 0.000 0.625 194 G HN 0.957 nan 8.290 nan 0.000 0.501 195 V N -1.248 118.300 119.914 -0.610 0.000 2.808 195 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 195 V C -0.381 175.673 176.094 -0.067 0.000 1.099 195 V CA -0.912 61.299 62.300 -0.148 0.000 0.920 195 V CB 1.653 33.445 31.823 -0.051 0.000 1.014 195 V HN 0.317 nan 8.190 nan 0.000 0.425 196 W N 2.887 124.363 121.300 0.293 0.000 1.395 196 W HA 0.477 5.137 4.660 -0.000 0.000 0.451 196 W C 0.563 177.178 176.519 0.160 0.000 0.619 196 W CA 0.101 57.618 57.345 0.286 0.000 2.212 196 W CB 0.267 29.921 29.460 0.323 0.000 1.537 196 W HN 0.611 nan 8.180 nan 0.000 0.275 197 Q N 2.724 122.672 119.800 0.247 0.000 2.356 197 Q HA 0.621 4.961 4.340 -0.000 0.000 0.270 197 Q C -0.471 175.592 176.000 0.106 0.000 1.058 197 Q CA -0.778 55.120 55.803 0.158 0.000 0.802 197 Q CB 1.848 30.649 28.738 0.105 0.000 1.303 197 Q HN 0.433 nan 8.270 nan 0.000 0.444 198 I N -0.756 119.868 120.570 0.089 0.000 3.002 198 I HA 0.576 4.746 4.170 -0.000 0.000 0.310 198 I C -0.869 175.273 176.117 0.043 0.000 1.087 198 I CA -1.280 60.056 61.300 0.061 0.000 1.017 198 I CB 2.070 40.109 38.000 0.065 0.000 1.226 198 I HN 0.522 nan 8.210 nan 0.000 0.443 199 Q N 2.788 122.607 119.800 0.031 0.000 2.340 199 Q HA 0.490 4.830 4.340 -0.000 0.000 0.249 199 Q C -1.024 174.981 176.000 0.008 0.000 0.957 199 Q CA 0.159 55.974 55.803 0.019 0.000 0.882 199 Q CB 1.216 29.959 28.738 0.008 0.000 1.235 199 Q HN 0.757 nan 8.270 nan 0.000 0.439 200 M N 2.774 122.369 119.600 -0.008 0.000 2.393 200 M HA 0.430 4.910 4.480 -0.000 0.000 0.299 200 M C -1.133 175.134 176.300 -0.054 0.000 1.103 200 M CA -0.569 54.712 55.300 -0.032 0.000 0.910 200 M CB 1.575 34.131 32.600 -0.073 0.000 1.659 200 M HN 0.404 nan 8.290 nan 0.000 0.445 201 K N 3.164 123.513 120.400 -0.085 0.000 3.101 201 K HA 0.603 4.923 4.320 -0.000 0.000 0.229 201 K C -0.376 176.196 176.600 -0.046 0.000 1.232 201 K CA 0.483 56.698 56.287 -0.120 0.000 1.210 201 K CB 0.169 32.473 32.500 -0.326 0.000 1.284 201 K HN 0.904 nan 8.250 nan 0.000 0.448 202 G N -1.027 107.738 108.800 -0.057 0.000 2.619 202 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 202 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 202 G C -1.343 173.458 174.900 -0.165 0.000 1.256 202 G CA -0.988 44.067 45.100 -0.076 0.000 0.826 202 G HN 0.035 nan 8.290 nan 0.000 0.619 203 V N 0.864 120.628 119.914 -0.249 0.000 2.531 203 V HA 0.711 4.831 4.120 -0.000 0.000 0.301 203 V C 0.369 176.286 176.094 -0.296 0.000 1.034 203 V CA -0.525 61.510 62.300 -0.442 0.000 0.865 203 V CB 1.838 33.246 31.823 -0.692 0.000 0.995 203 V HN 1.052 nan 8.190 nan 0.000 0.424 204 S N 3.269 118.793 115.700 -0.293 0.000 2.489 204 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 204 S C -0.295 174.193 174.600 -0.188 0.000 1.151 204 S CA -0.567 57.521 58.200 -0.186 0.000 1.082 204 S CB 1.851 64.970 63.200 -0.135 0.000 1.019 204 S HN 0.467 nan 8.310 nan 0.000 0.492 205 V N 3.517 123.358 119.914 -0.122 0.000 2.293 205 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 205 V C 1.068 177.133 176.094 -0.048 0.000 1.021 205 V CA 0.562 62.807 62.300 -0.091 0.000 0.815 205 V CB -0.108 31.671 31.823 -0.074 0.000 1.025 205 V HN 1.242 nan 8.190 nan 0.000 0.448 206 G N 5.319 114.100 108.800 -0.031 0.000 4.766 206 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.314 206 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.314 206 G C 1.047 175.931 174.900 -0.026 0.000 1.427 206 G CA 1.263 46.356 45.100 -0.012 0.000 1.024 206 G HN 1.375 nan 8.290 nan 0.000 0.754 207 S N -1.512 114.171 115.700 -0.029 0.000 2.691 207 S HA 0.495 4.965 4.470 -0.000 0.000 0.258 207 S C 0.706 175.285 174.600 -0.035 0.000 1.078 207 S CA 1.180 59.360 58.200 -0.032 0.000 1.000 207 S CB 0.559 63.745 63.200 -0.023 0.000 0.942 207 S HN 1.210 nan 8.310 nan 0.000 0.521 208 S N 3.226 118.906 115.700 -0.033 0.000 2.416 208 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 208 S C -0.248 174.326 174.600 -0.043 0.000 1.139 208 S CA -0.345 57.837 58.200 -0.030 0.000 1.058 208 S CB 0.793 63.980 63.200 -0.022 0.000 0.967 208 S HN 0.420 nan 8.310 nan 0.000 0.495 209 T N 4.440 118.970 114.554 -0.040 0.000 4.219 209 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 209 T C 1.339 176.019 174.700 -0.034 0.000 1.217 209 T CA -0.164 61.907 62.100 -0.048 0.000 1.145 209 T CB -0.833 68.016 68.868 -0.030 0.000 1.298 209 T HN 0.642 nan 8.240 nan 0.000 0.999 210 L N -0.321 120.881 121.223 -0.035 0.000 2.627 210 L HA 0.494 4.834 4.340 -0.000 0.000 0.233 210 L C -0.169 176.701 176.870 0.001 0.000 1.144 210 L CA 0.346 55.177 54.840 -0.015 0.000 0.892 210 L CB -0.117 41.934 42.059 -0.013 0.000 1.039 210 L HN 0.298 nan 8.230 nan 0.000 0.442 211 L N -0.371 120.847 121.223 -0.008 0.000 2.393 211 L HA 0.309 4.649 4.340 -0.000 0.000 0.260 211 L C 0.469 177.357 176.870 0.029 0.000 1.002 211 L CA -0.966 53.898 54.840 0.040 0.000 0.818 211 L CB 1.995 44.105 42.059 0.086 0.000 1.369 211 L HN 0.135 nan 8.230 nan 0.000 0.412 212 c N 0.905 119.563 118.600 0.098 0.000 4.268 212 c HA -0.164 4.406 4.570 -0.000 0.000 0.299 212 c C 1.704 175.810 174.090 0.027 0.000 1.429 212 c CA 0.919 57.298 56.329 0.084 0.000 2.018 212 c CB -1.863 40.667 42.510 0.033 0.000 1.277 212 c HN 1.063 nan 8.230 nan 0.000 0.767 213 E N 0.267 120.483 120.200 0.027 0.000 2.097 213 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 213 E C 0.999 177.606 176.600 0.011 0.000 1.000 213 E CA 1.912 58.320 56.400 0.013 0.000 0.804 213 E CB -0.101 29.608 29.700 0.015 0.000 0.740 213 E HN 0.778 nan 8.360 nan 0.000 0.454 214 D N -0.377 120.034 120.400 0.019 0.000 2.491 214 D HA 0.237 4.877 4.640 -0.000 0.000 0.228 214 D C 0.149 176.457 176.300 0.014 0.000 1.183 214 D CA 0.537 54.545 54.000 0.014 0.000 0.827 214 D CB 0.563 41.374 40.800 0.018 0.000 0.989 214 D HN 0.211 nan 8.370 nan 0.000 0.494 215 G N 0.407 109.214 108.800 0.012 0.000 2.719 215 G HA2 0.045 4.004 3.960 -0.000 0.000 0.686 215 G HA3 0.045 4.004 3.960 -0.000 0.000 0.686 215 G C -0.060 174.868 174.900 0.047 0.000 1.201 215 G CA -0.803 44.304 45.100 0.012 0.000 0.768 215 G HN 0.653 nan 8.290 nan 0.000 0.629 216 c N 0.321 118.954 118.600 0.055 0.000 3.295 216 c HA 0.848 5.417 4.570 -0.000 0.000 0.341 216 c C -0.162 173.992 174.090 0.106 0.000 1.418 216 c CA -1.348 55.052 56.329 0.118 0.000 1.240 216 c CB 0.812 43.456 42.510 0.223 0.000 1.562 216 c HN 1.217 nan 8.230 nan 0.000 0.457 217 L N 1.526 122.846 121.223 0.161 0.000 2.344 217 L HA 0.797 5.137 4.340 -0.000 0.000 0.272 217 L C 0.313 177.289 176.870 0.177 0.000 1.035 217 L CA -0.464 54.456 54.840 0.133 0.000 0.807 217 L CB 1.371 43.499 42.059 0.115 0.000 1.237 217 L HN 1.082 nan 8.230 nan 0.000 0.442 218 A N 3.163 126.048 122.820 0.109 0.000 2.385 218 A HA 0.547 4.866 4.320 -0.000 0.000 0.290 218 A C -1.005 176.630 177.584 0.084 0.000 1.094 218 A CA -0.388 51.704 52.037 0.092 0.000 0.729 218 A CB 1.153 20.132 19.000 -0.034 0.000 1.194 218 A HN 0.680 nan 8.150 nan 0.000 0.442 219 L N 3.607 124.898 121.223 0.114 0.000 2.276 219 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 219 L C -0.692 176.240 176.870 0.103 0.000 1.061 219 L CA -0.604 54.316 54.840 0.134 0.000 0.807 219 L CB 1.468 43.612 42.059 0.143 0.000 1.177 219 L HN 0.466 nan 8.230 nan 0.000 0.429 220 V N 4.045 124.055 119.914 0.159 0.000 2.339 220 V HA 0.149 4.269 4.120 -0.000 0.000 0.261 220 V C -0.192 175.987 176.094 0.142 0.000 1.058 220 V CA -0.391 61.995 62.300 0.142 0.000 0.897 220 V CB 0.893 32.840 31.823 0.208 0.000 1.052 220 V HN 0.577 nan 8.190 nan 0.000 0.480 221 D N 3.598 124.033 120.400 0.059 0.000 2.460 221 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 221 D C 1.409 177.657 176.300 -0.086 0.000 1.079 221 D CA -0.148 53.854 54.000 0.003 0.000 0.864 221 D CB 1.885 42.716 40.800 0.051 0.000 1.048 221 D HN 0.599 nan 8.370 nan 0.000 0.523 222 T N -0.129 114.262 114.554 -0.272 0.000 3.007 222 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 222 T C 1.567 176.205 174.700 -0.104 0.000 1.107 222 T CA 0.628 62.487 62.100 -0.402 0.000 1.118 222 T CB 0.091 68.275 68.868 -1.142 0.000 0.889 222 T HN 0.301 nan 8.240 nan 0.000 0.506 223 G N 0.367 109.110 108.800 -0.095 0.000 3.189 223 G HA2 0.570 4.530 3.960 -0.000 0.000 0.225 223 G HA3 0.570 4.530 3.960 -0.000 0.000 0.225 223 G C 0.307 175.169 174.900 -0.063 0.000 1.159 223 G CA 0.004 45.058 45.100 -0.078 0.000 0.763 223 G HN 0.809 nan 8.290 nan 0.000 0.549 224 A N -0.277 122.530 122.820 -0.022 0.000 2.337 224 A HA 0.692 5.012 4.320 -0.000 0.000 0.329 224 A C 1.229 178.770 177.584 -0.071 0.000 1.146 224 A CA -0.169 51.851 52.037 -0.027 0.000 0.800 224 A CB 1.404 20.422 19.000 0.030 0.000 1.220 224 A HN 0.060 nan 8.150 nan 0.000 0.472 225 S N 0.289 115.847 115.700 -0.236 0.000 2.368 225 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 225 S C 0.229 174.520 174.600 -0.515 0.000 1.029 225 S CA 1.501 59.391 58.200 -0.518 0.000 0.988 225 S CB -0.397 62.160 63.200 -1.072 0.000 0.838 225 S HN 0.704 nan 8.310 nan 0.000 0.462 226 Y N -0.700 119.674 120.300 0.123 0.000 2.805 226 Y HA 0.609 5.159 4.550 -0.000 0.000 0.321 226 Y C -0.030 175.971 175.900 0.168 0.000 1.203 226 Y CA -1.449 56.755 58.100 0.174 0.000 1.165 226 Y CB 0.443 39.038 38.460 0.225 0.000 1.371 226 Y HN -0.122 nan 8.280 nan 0.000 0.564 227 I N 1.862 122.670 120.570 0.397 0.000 2.342 227 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 227 I C -0.231 176.092 176.117 0.343 0.000 1.010 227 I CA -0.038 61.444 61.300 0.302 0.000 1.308 227 I CB 0.915 39.095 38.000 0.300 0.000 1.400 227 I HN 0.684 nan 8.210 nan 0.000 0.488 228 S N 4.439 120.313 115.700 0.289 0.000 2.599 228 S HA 0.959 5.429 4.470 -0.000 0.000 0.294 228 S C -0.507 174.102 174.600 0.016 0.000 1.094 228 S CA -0.662 57.647 58.200 0.183 0.000 0.931 228 S CB 2.370 65.668 63.200 0.163 0.000 1.093 228 S HN 0.810 nan 8.310 nan 0.000 0.488 229 G N 0.433 109.049 108.800 -0.307 0.000 2.682 229 G HA2 0.587 4.547 3.960 -0.000 0.000 0.290 229 G HA3 0.587 4.547 3.960 -0.000 0.000 0.290 229 G C -0.517 174.063 174.900 -0.534 0.000 1.425 229 G CA -0.322 44.236 45.100 -0.904 0.000 0.807 229 G HN 1.491 nan 8.290 nan 0.000 0.482 230 S N -0.556 114.821 115.700 -0.538 0.000 2.563 230 S HA 0.140 4.610 4.470 -0.000 0.000 0.284 230 S C 1.546 176.028 174.600 -0.196 0.000 1.331 230 S CA 0.947 58.990 58.200 -0.261 0.000 1.047 230 S CB 0.882 63.965 63.200 -0.196 0.000 0.859 230 S HN 0.666 nan 8.310 nan 0.000 0.514 231 T N 2.848 117.348 114.554 -0.091 0.000 2.685 231 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 231 T C 2.222 176.898 174.700 -0.041 0.000 1.034 231 T CA 2.141 64.220 62.100 -0.035 0.000 1.149 231 T CB -0.932 67.937 68.868 0.002 0.000 0.860 231 T HN 0.967 nan 8.240 nan 0.000 0.449 232 S N 1.249 116.919 115.700 -0.050 0.000 2.368 232 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 232 S C 2.344 176.911 174.600 -0.054 0.000 1.029 232 S CA 1.250 59.429 58.200 -0.034 0.000 0.988 232 S CB -0.617 62.570 63.200 -0.021 0.000 0.838 232 S HN 0.375 nan 8.310 nan 0.000 0.462 233 S N 2.038 117.674 115.700 -0.108 0.000 2.356 233 S HA 0.017 4.487 4.470 -0.000 0.000 0.223 233 S C 1.842 176.371 174.600 -0.118 0.000 1.032 233 S CA 1.348 59.483 58.200 -0.108 0.000 1.005 233 S CB -0.487 62.548 63.200 -0.275 0.000 0.867 233 S HN 0.407 nan 8.310 nan 0.000 0.449 234 I N 1.991 122.443 120.570 -0.197 0.000 2.286 234 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 234 I C 2.334 178.339 176.117 -0.187 0.000 1.115 234 I CA 1.224 62.415 61.300 -0.182 0.000 1.392 234 I CB -1.511 36.392 38.000 -0.160 0.000 1.065 234 I HN 0.389 nan 8.210 nan 0.000 0.418 235 E N 0.972 121.116 120.200 -0.095 0.000 2.058 235 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 235 E C 2.133 178.692 176.600 -0.068 0.000 0.997 235 E CA 1.349 57.719 56.400 -0.050 0.000 0.801 235 E CB -0.062 29.652 29.700 0.023 0.000 0.746 235 E HN 0.544 nan 8.360 nan 0.000 0.450 236 K N 0.400 120.773 120.400 -0.044 0.000 2.097 236 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 236 K C 2.251 178.824 176.600 -0.045 0.000 1.050 236 K CA 0.728 56.999 56.287 -0.027 0.000 0.938 236 K CB -0.195 32.304 32.500 -0.001 0.000 0.718 236 K HN 0.049 nan 8.250 nan 0.000 0.442 237 L N 1.227 122.415 121.223 -0.059 0.000 2.046 237 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 237 L C 2.145 178.935 176.870 -0.132 0.000 1.077 237 L CA 1.695 56.493 54.840 -0.070 0.000 0.747 237 L CB -0.365 41.676 42.059 -0.030 0.000 0.896 237 L HN 0.127 nan 8.230 nan 0.000 0.432 238 M N -0.655 118.803 119.600 -0.238 0.000 2.132 238 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 238 M C 2.231 178.454 176.300 -0.129 0.000 1.065 238 M CA 1.568 56.686 55.300 -0.305 0.000 1.122 238 M CB -1.210 30.936 32.600 -0.756 0.000 1.365 238 M HN 0.464 nan 8.290 nan 0.000 0.411 239 E N 0.124 120.274 120.200 -0.085 0.000 2.153 239 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 239 E C 1.826 178.416 176.600 -0.017 0.000 0.988 239 E CA 1.309 57.694 56.400 -0.024 0.000 0.811 239 E CB 0.138 29.831 29.700 -0.011 0.000 0.746 239 E HN 0.439 nan 8.360 nan 0.000 0.466 240 A N 0.240 123.043 122.820 -0.029 0.000 2.067 240 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 240 A C 1.892 179.472 177.584 -0.008 0.000 1.156 240 A CA 0.485 52.512 52.037 -0.018 0.000 0.683 240 A CB -0.084 18.901 19.000 -0.025 0.000 0.808 240 A HN 0.275 nan 8.150 nan 0.000 0.455 241 L N -1.568 119.646 121.223 -0.015 0.000 2.375 241 L HA 0.239 4.579 4.340 -0.000 0.000 0.215 241 L C 1.876 178.767 176.870 0.034 0.000 1.108 241 L CA 1.481 56.331 54.840 0.018 0.000 0.830 241 L CB -0.333 41.733 42.059 0.013 0.000 0.959 241 L HN 0.628 nan 8.230 nan 0.000 0.457 242 G N -1.510 107.303 108.800 0.021 0.000 2.175 242 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 242 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 242 G C 0.585 175.515 174.900 0.051 0.000 0.982 242 G CA 0.146 45.267 45.100 0.035 0.000 0.641 242 G HN 0.692 nan 8.290 nan 0.000 0.527 243 A N 0.522 123.374 122.820 0.053 0.000 2.450 243 A HA 0.618 4.938 4.320 -0.000 0.000 0.255 243 A C 0.529 178.214 177.584 0.169 0.000 1.096 243 A CA 0.323 52.419 52.037 0.098 0.000 0.778 243 A CB 0.515 19.567 19.000 0.087 0.000 1.031 243 A HN 0.184 nan 8.150 nan 0.000 0.494 244 K N 1.314 121.818 120.400 0.173 0.000 2.156 244 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 244 K C -0.367 176.315 176.600 0.138 0.000 0.955 244 K CA -0.689 55.698 56.287 0.166 0.000 0.855 244 K CB 1.878 34.422 32.500 0.074 0.000 1.101 244 K HN 0.736 nan 8.250 nan 0.000 0.434 245 K N 2.526 122.917 120.400 -0.016 0.000 2.285 245 K HA 0.086 4.406 4.320 -0.000 0.000 0.286 245 K C 0.879 177.377 176.600 -0.171 0.000 1.072 245 K CA -0.083 56.020 56.287 -0.307 0.000 0.913 245 K CB 0.843 32.998 32.500 -0.576 0.000 1.067 245 K HN 0.490 nan 8.250 nan 0.000 0.479 246 R N 3.395 123.815 120.500 -0.132 0.000 2.150 246 R HA -0.022 4.318 4.340 -0.000 0.000 0.197 246 R C 1.078 177.287 176.300 -0.152 0.000 1.084 246 R CA 1.576 57.624 56.100 -0.085 0.000 0.998 246 R CB -0.165 30.121 30.300 -0.023 0.000 0.737 246 R HN 0.742 nan 8.270 nan 0.000 0.503 247 L N -2.171 118.946 121.223 -0.176 0.000 2.541 247 L HA 0.210 4.550 4.340 -0.000 0.000 0.187 247 L C 1.715 178.239 176.870 -0.576 0.000 1.098 247 L CA 0.127 54.705 54.840 -0.437 0.000 0.846 247 L CB 0.131 41.857 42.059 -0.555 0.000 1.151 247 L HN 0.301 nan 8.230 nan 0.000 0.492 248 F N -1.438 118.466 119.950 -0.077 0.000 2.712 248 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 248 F C 0.396 176.129 175.800 -0.113 0.000 1.114 248 F CA -0.470 57.487 58.000 -0.071 0.000 1.305 248 F CB 0.351 39.340 39.000 -0.017 0.000 1.086 248 F HN -0.089 nan 8.300 nan 0.000 0.599 249 D N -1.683 118.743 120.400 0.043 0.000 2.533 249 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 249 D C -1.223 174.957 176.300 -0.201 0.000 1.056 249 D CA -0.522 53.430 54.000 -0.080 0.000 1.054 249 D CB 1.384 42.195 40.800 0.018 0.000 1.400 249 D HN -0.148 nan 8.370 nan 0.000 0.533 250 Y N 0.035 120.281 120.300 -0.090 0.000 2.308 250 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 250 Y C 0.567 176.452 175.900 -0.025 0.000 1.111 250 Y CA -0.427 57.639 58.100 -0.058 0.000 1.179 250 Y CB 1.377 39.790 38.460 -0.078 0.000 1.201 250 Y HN 0.021 nan 8.280 nan 0.000 0.483 251 V N 1.444 121.451 119.914 0.155 0.000 3.130 251 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 251 V C -1.418 174.736 176.094 0.101 0.000 1.158 251 V CA -0.939 61.426 62.300 0.108 0.000 1.029 251 V CB 1.634 33.499 31.823 0.070 0.000 1.057 251 V HN 0.521 nan 8.190 nan 0.000 0.436 252 V N 0.539 120.501 119.914 0.080 0.000 3.078 252 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 252 V C -0.418 175.706 176.094 0.049 0.000 1.138 252 V CA -0.961 61.379 62.300 0.067 0.000 1.007 252 V CB 2.482 34.347 31.823 0.071 0.000 1.045 252 V HN 1.041 nan 8.190 nan 0.000 0.432 253 K N 2.847 123.273 120.400 0.044 0.000 2.412 253 K HA 0.140 4.460 4.320 -0.000 0.000 0.284 253 K C 1.045 177.667 176.600 0.037 0.000 1.046 253 K CA -0.006 56.304 56.287 0.038 0.000 0.999 253 K CB 0.389 32.911 32.500 0.037 0.000 0.941 253 K HN 0.836 nan 8.250 nan 0.000 0.474 254 c N 2.458 121.074 118.600 0.026 0.000 2.391 254 c HA -0.193 4.377 4.570 -0.000 0.000 0.276 254 c C 2.385 176.517 174.090 0.070 0.000 1.217 254 c CA 1.360 57.695 56.329 0.010 0.000 1.766 254 c CB -1.065 41.429 42.510 -0.027 0.000 2.046 254 c HN 0.950 nan 8.230 nan 0.000 0.475 255 N N 1.265 120.018 118.700 0.088 0.000 2.381 255 N HA -0.154 4.585 4.740 -0.000 0.000 0.182 255 N C 1.166 176.735 175.510 0.097 0.000 1.025 255 N CA 1.392 54.514 53.050 0.120 0.000 0.888 255 N CB -0.606 37.930 38.487 0.081 0.000 0.965 255 N HN 0.668 nan 8.380 nan 0.000 0.438 256 E N -0.097 120.145 120.200 0.071 0.000 2.400 256 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 256 E C 1.922 178.553 176.600 0.053 0.000 1.012 256 E CA 0.248 56.681 56.400 0.055 0.000 0.875 256 E CB -0.087 29.640 29.700 0.044 0.000 0.859 256 E HN 0.497 nan 8.360 nan 0.000 0.498 257 G N 2.895 111.729 108.800 0.055 0.000 2.624 257 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 257 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 257 G C -0.830 174.076 174.900 0.010 0.000 1.169 257 G CA 0.920 46.034 45.100 0.023 0.000 0.771 257 G HN 0.254 nan 8.290 nan 0.000 0.598 258 P HA -0.098 nan 4.420 nan 0.000 0.218 258 P C 2.154 179.460 177.300 0.010 0.000 1.146 258 P CA 2.131 65.246 63.100 0.026 0.000 0.813 258 P CB -0.339 31.383 31.700 0.036 0.000 0.778 259 T N -4.115 110.452 114.554 0.022 0.000 3.085 259 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 259 T C 0.760 175.480 174.700 0.034 0.000 1.127 259 T CA 0.136 62.251 62.100 0.023 0.000 1.103 259 T CB -0.940 67.943 68.868 0.026 0.000 0.921 259 T HN -0.039 nan 8.240 nan 0.000 0.510 260 L N 3.264 124.511 121.223 0.040 0.000 2.456 260 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 260 L C -1.642 175.293 176.870 0.109 0.000 1.189 260 L CA -1.982 52.911 54.840 0.088 0.000 0.846 260 L CB 0.069 42.203 42.059 0.124 0.000 1.111 260 L HN 0.125 nan 8.230 nan 0.000 0.475 261 P HA 0.059 nan 4.420 nan 0.000 0.272 261 P C -1.002 176.403 177.300 0.175 0.000 1.230 261 P CA -0.510 62.653 63.100 0.106 0.000 0.788 261 P CB 0.703 32.440 31.700 0.061 0.000 0.949 262 D N 0.533 121.005 120.400 0.119 0.000 2.357 262 D HA 0.291 4.931 4.640 -0.000 0.000 0.242 262 D C 0.233 176.582 176.300 0.082 0.000 1.153 262 D CA 0.398 54.485 54.000 0.145 0.000 0.918 262 D CB 0.326 41.173 40.800 0.080 0.000 1.181 262 D HN 0.250 nan 8.370 nan 0.000 0.435 263 I N 0.947 121.566 120.570 0.081 0.000 2.418 263 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 263 I C -0.438 175.641 176.117 -0.065 0.000 1.008 263 I CA -0.476 60.764 61.300 -0.100 0.000 1.104 263 I CB 1.538 39.401 38.000 -0.227 0.000 1.264 263 I HN 0.020 nan 8.210 nan 0.000 0.438 264 S N 5.881 121.451 115.700 -0.218 0.000 2.473 264 S HA 0.628 5.098 4.470 -0.000 0.000 0.307 264 S C -0.755 173.661 174.600 -0.307 0.000 1.094 264 S CA -0.477 57.659 58.200 -0.107 0.000 1.070 264 S CB 0.979 64.131 63.200 -0.080 0.000 1.019 264 S HN 0.252 nan 8.310 nan 0.000 0.480 265 F N 1.883 121.847 119.950 0.023 0.000 2.388 265 F HA 0.300 4.827 4.527 -0.000 0.000 0.358 265 F C 0.697 176.543 175.800 0.077 0.000 1.122 265 F CA -0.726 57.252 58.000 -0.036 0.000 1.056 265 F CB 0.670 39.614 39.000 -0.092 0.000 1.155 265 F HN 0.645 nan 8.300 nan 0.000 0.461 266 H N 4.968 124.070 119.070 0.052 0.000 2.934 266 H HA 0.543 5.099 4.556 -0.000 0.000 0.273 266 H C -1.013 174.370 175.328 0.091 0.000 1.121 266 H CA -0.356 55.726 56.048 0.056 0.000 1.451 266 H CB 0.418 30.173 29.762 -0.011 0.000 1.469 266 H HN 0.548 nan 8.280 nan 0.000 0.476 267 L N 3.750 125.226 121.223 0.422 0.000 2.385 267 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 267 L C 0.840 177.929 176.870 0.365 0.000 0.990 267 L CA -0.652 54.362 54.840 0.289 0.000 0.821 267 L CB 2.077 44.261 42.059 0.207 0.000 1.279 267 L HN 0.945 nan 8.230 nan 0.000 0.412 268 G N 1.697 110.646 108.800 0.249 0.000 2.395 268 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.300 268 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.300 268 G C 0.996 176.072 174.900 0.293 0.000 0.998 268 G CA 0.862 46.150 45.100 0.314 0.000 1.046 268 G HN 1.459 nan 8.290 nan 0.000 0.513 269 G N -1.431 107.479 108.800 0.183 0.000 2.166 269 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 269 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 269 G C 0.462 175.555 174.900 0.322 0.000 0.986 269 G CA 1.633 46.891 45.100 0.263 0.000 0.683 269 G HN 1.086 nan 8.290 nan 0.000 0.527 270 K N -0.033 120.504 120.400 0.228 0.000 2.352 270 K HA 0.538 4.858 4.320 -0.000 0.000 0.240 270 K C -0.918 175.561 176.600 -0.202 0.000 1.017 270 K CA -0.775 55.434 56.287 -0.130 0.000 0.851 270 K CB 1.104 33.372 32.500 -0.388 0.000 1.261 270 K HN 0.024 nan 8.250 nan 0.000 0.451 271 E N 2.223 122.168 120.200 -0.424 0.000 2.114 271 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 271 E C -1.296 175.057 176.600 -0.411 0.000 0.896 271 E CA -0.456 55.745 56.400 -0.333 0.000 0.750 271 E CB 0.837 30.356 29.700 -0.301 0.000 1.121 271 E HN 0.368 nan 8.360 nan 0.000 0.413 272 Y N 1.241 121.514 120.300 -0.044 0.000 2.404 272 Y HA 0.204 4.754 4.550 -0.000 0.000 0.344 272 Y C 0.614 176.670 175.900 0.260 0.000 0.970 272 Y CA -0.267 57.775 58.100 -0.097 0.000 1.180 272 Y CB 1.174 39.374 38.460 -0.433 0.000 1.138 272 Y HN 0.088 nan 8.280 nan 0.000 0.510 273 T N 5.333 120.116 114.554 0.383 0.000 2.824 273 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 273 T C -0.390 174.496 174.700 0.310 0.000 0.995 273 T CA -0.765 61.523 62.100 0.313 0.000 1.009 273 T CB 0.757 69.710 68.868 0.142 0.000 0.955 273 T HN 0.341 nan 8.240 nan 0.000 0.452 274 L N 3.395 124.804 121.223 0.310 0.000 2.341 274 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 274 L C 0.997 178.032 176.870 0.274 0.000 1.005 274 L CA -1.067 53.928 54.840 0.257 0.000 0.818 274 L CB 1.759 44.033 42.059 0.359 0.000 1.259 274 L HN 0.747 nan 8.230 nan 0.000 0.418 275 T N -2.146 112.501 114.554 0.155 0.000 2.847 275 T HA 0.139 4.489 4.350 -0.000 0.000 0.279 275 T C 1.325 176.008 174.700 -0.029 0.000 0.984 275 T CA -0.105 62.054 62.100 0.099 0.000 0.988 275 T CB 1.516 70.394 68.868 0.017 0.000 1.040 275 T HN 0.702 nan 8.240 nan 0.000 0.528 276 S N 0.947 116.528 115.700 -0.199 0.000 2.387 276 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 276 S C 2.355 176.627 174.600 -0.546 0.000 1.035 276 S CA 0.956 58.727 58.200 -0.715 0.000 1.014 276 S CB -1.319 61.670 63.200 -0.352 0.000 0.836 276 S HN 1.079 nan 8.310 nan 0.000 0.466 277 A N 2.015 124.700 122.820 -0.226 0.000 2.019 277 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 277 A C 1.908 179.417 177.584 -0.125 0.000 1.164 277 A CA 1.576 53.541 52.037 -0.120 0.000 0.644 277 A CB -0.619 18.362 19.000 -0.033 0.000 0.805 277 A HN 0.524 nan 8.150 nan 0.000 0.449 278 D N -1.706 118.628 120.400 -0.110 0.000 2.234 278 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 278 D C 1.271 177.573 176.300 0.004 0.000 0.962 278 D CA 1.502 55.482 54.000 -0.033 0.000 0.855 278 D CB -0.117 40.699 40.800 0.027 0.000 0.951 278 D HN 0.837 nan 8.370 nan 0.000 0.500 279 Y N -1.436 118.832 120.300 -0.053 0.000 2.500 279 Y HA 0.438 4.988 4.550 -0.000 0.000 0.246 279 Y C 0.008 175.798 175.900 -0.182 0.000 1.146 279 Y CA -0.561 57.486 58.100 -0.088 0.000 1.230 279 Y CB 0.138 38.616 38.460 0.030 0.000 1.214 279 Y HN -0.364 nan 8.280 nan 0.000 0.526 280 V N 2.211 121.902 119.914 -0.371 0.000 2.435 280 V HA 0.229 4.349 4.120 -0.000 0.000 0.290 280 V C -0.684 175.289 176.094 -0.202 0.000 1.030 280 V CA -0.754 61.397 62.300 -0.249 0.000 0.881 280 V CB 1.129 32.800 31.823 -0.255 0.000 0.983 280 V HN 0.191 nan 8.190 nan 0.000 0.445 281 F N 3.755 123.710 119.950 0.008 0.000 2.566 281 F HA 0.219 4.746 4.527 -0.000 0.000 0.349 281 F C 1.265 177.010 175.800 -0.091 0.000 1.245 281 F CA -0.262 57.732 58.000 -0.010 0.000 1.169 281 F CB 0.515 39.534 39.000 0.032 0.000 1.470 281 F HN 0.471 nan 8.300 nan 0.000 0.634 282 Q N 3.442 123.234 119.800 -0.013 0.000 3.159 282 Q HA -0.023 4.317 4.340 -0.000 0.000 0.280 282 Q C 1.132 176.977 176.000 -0.258 0.000 1.403 282 Q CA 0.151 55.787 55.803 -0.278 0.000 0.957 282 Q CB -0.071 28.335 28.738 -0.554 0.000 1.729 282 Q HN 0.656 nan 8.270 nan 0.000 0.551 283 E N 0.395 120.529 120.200 -0.110 0.000 2.396 283 E HA -0.103 4.247 4.350 -0.000 0.000 0.200 283 E C 0.378 176.902 176.600 -0.127 0.000 1.023 283 E CA 0.608 56.958 56.400 -0.085 0.000 0.857 283 E CB 0.316 29.985 29.700 -0.051 0.000 0.775 283 E HN 0.544 nan 8.360 nan 0.000 0.525 284 S N -1.823 113.728 115.700 -0.247 0.000 2.669 284 S HA 0.329 4.799 4.470 -0.000 0.000 0.266 284 S C -0.698 173.646 174.600 -0.425 0.000 1.149 284 S CA -0.840 57.232 58.200 -0.214 0.000 0.842 284 S CB 0.275 63.435 63.200 -0.068 0.000 1.160 284 S HN 0.034 nan 8.310 nan 0.000 0.487 285 Y N 0.414 120.724 120.300 0.016 0.000 2.738 285 Y HA 0.531 5.081 4.550 -0.000 0.000 0.249 285 Y C 1.072 176.978 175.900 0.011 0.000 1.157 285 Y CA -0.153 57.954 58.100 0.012 0.000 1.189 285 Y CB 0.843 39.307 38.460 0.006 0.000 1.262 285 Y HN 0.784 nan 8.280 nan 0.000 0.554 286 S N 0.371 116.136 115.700 0.109 0.000 2.592 286 S HA 0.135 4.604 4.470 -0.000 0.000 0.271 286 S C 1.316 175.950 174.600 0.058 0.000 1.326 286 S CA 0.230 58.475 58.200 0.076 0.000 1.024 286 S CB 0.811 64.041 63.200 0.050 0.000 0.921 286 S HN 0.360 nan 8.310 nan 0.000 0.527 287 S N 2.457 118.187 115.700 0.049 0.000 2.605 287 S HA 0.234 4.704 4.470 -0.000 0.000 0.217 287 S C 0.672 175.290 174.600 0.030 0.000 0.958 287 S CA -0.407 57.817 58.200 0.039 0.000 0.919 287 S CB -0.078 63.143 63.200 0.035 0.000 0.780 287 S HN 0.692 nan 8.310 nan 0.000 0.507 288 K N 1.000 121.417 120.400 0.028 0.000 2.358 288 K HA 0.368 4.688 4.320 -0.000 0.000 0.200 288 K C -0.053 176.559 176.600 0.019 0.000 1.030 288 K CA 0.208 56.508 56.287 0.022 0.000 1.097 288 K CB 0.456 32.968 32.500 0.020 0.000 0.862 288 K HN 0.416 nan 8.250 nan 0.000 0.534 289 K N 0.481 120.893 120.400 0.020 0.000 2.480 289 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 289 K C -1.037 175.574 176.600 0.017 0.000 0.990 289 K CA -1.027 55.269 56.287 0.016 0.000 0.857 289 K CB 1.597 34.103 32.500 0.009 0.000 1.384 289 K HN -0.255 nan 8.250 nan 0.000 0.446 290 L N 0.877 122.111 121.223 0.018 0.000 2.334 290 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 290 L C -0.591 176.294 176.870 0.025 0.000 1.036 290 L CA -0.575 54.280 54.840 0.025 0.000 0.807 290 L CB 1.406 43.483 42.059 0.031 0.000 1.231 290 L HN 0.699 nan 8.230 nan 0.000 0.438 291 c N 0.420 119.040 118.600 0.034 0.000 2.561 291 c HA 0.674 5.244 4.570 -0.000 0.000 0.319 291 c C 0.508 174.653 174.090 0.092 0.000 1.198 291 c CA -0.534 55.823 56.329 0.046 0.000 1.665 291 c CB 2.013 44.529 42.510 0.009 0.000 2.258 291 c HN 0.825 nan 8.230 nan 0.000 0.493 292 T N 3.193 117.838 114.554 0.151 0.000 2.913 292 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 292 T C -0.276 174.590 174.700 0.276 0.000 1.008 292 T CA -0.126 62.105 62.100 0.217 0.000 1.067 292 T CB 0.406 69.429 68.868 0.258 0.000 0.996 292 T HN 0.367 nan 8.240 nan 0.000 0.513 293 L N 1.669 123.007 121.223 0.191 0.000 2.344 293 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 293 L C 0.827 177.768 176.870 0.117 0.000 1.035 293 L CA -1.008 53.909 54.840 0.129 0.000 0.807 293 L CB 1.226 43.360 42.059 0.126 0.000 1.237 293 L HN 0.707 nan 8.230 nan 0.000 0.442 294 A N 4.334 127.150 122.820 -0.007 0.000 2.797 294 A HA 0.505 4.825 4.320 -0.000 0.000 0.287 294 A C 0.086 177.864 177.584 0.323 0.000 1.369 294 A CA -0.023 52.105 52.037 0.151 0.000 0.968 294 A CB -0.687 18.199 19.000 -0.190 0.000 1.069 294 A HN 0.548 nan 8.150 nan 0.000 0.571 295 I N 0.158 120.857 120.570 0.214 0.000 2.499 295 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 295 I C -0.960 175.229 176.117 0.121 0.000 1.048 295 I CA -0.641 60.802 61.300 0.237 0.000 1.062 295 I CB 1.904 39.981 38.000 0.128 0.000 1.238 295 I HN 0.280 nan 8.210 nan 0.000 0.426 296 H N 3.180 122.279 119.070 0.047 0.000 2.797 296 H HA 0.728 5.283 4.556 -0.000 0.000 0.372 296 H C -0.211 175.155 175.328 0.064 0.000 1.168 296 H CA -0.644 55.433 56.048 0.050 0.000 1.163 296 H CB 1.839 31.597 29.762 -0.007 0.000 1.778 296 H HN 0.665 nan 8.280 nan 0.000 0.551 297 A N 1.447 124.383 122.820 0.193 0.000 2.371 297 A HA 0.562 4.882 4.320 -0.000 0.000 0.257 297 A C -0.434 177.208 177.584 0.096 0.000 1.089 297 A CA -0.162 51.927 52.037 0.087 0.000 0.794 297 A CB -0.049 19.012 19.000 0.102 0.000 1.029 297 A HN 0.612 nan 8.150 nan 0.000 0.488 298 M N 2.382 121.997 119.600 0.025 0.000 2.331 298 M HA 0.242 4.722 4.480 -0.000 0.000 0.228 298 M C -2.211 174.089 176.300 0.001 0.000 0.986 298 M CA -0.257 55.069 55.300 0.044 0.000 0.972 298 M CB 1.717 34.365 32.600 0.079 0.000 2.359 298 M HN 0.607 nan 8.290 nan 0.000 0.459 299 D N 5.985 126.393 120.400 0.013 0.000 2.365 299 D HA 0.345 4.985 4.640 -0.000 0.000 0.237 299 D C -0.236 176.076 176.300 0.021 0.000 1.190 299 D CA 0.303 54.304 54.000 0.002 0.000 0.867 299 D CB 0.849 41.653 40.800 0.007 0.000 1.050 299 D HN 0.610 nan 8.370 nan 0.000 0.491 300 I N 5.053 125.635 120.570 0.019 0.000 2.325 300 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 300 I C -1.869 174.266 176.117 0.031 0.000 1.019 300 I CA -1.832 59.490 61.300 0.038 0.000 1.302 300 I CB 1.397 39.428 38.000 0.051 0.000 1.401 300 I HN -0.001 nan 8.210 nan 0.000 0.485 301 P HA 0.282 nan 4.420 nan 0.000 0.274 301 P C -2.657 174.658 177.300 0.026 0.000 1.237 301 P CA -1.569 61.546 63.100 0.026 0.000 0.793 301 P CB 0.065 31.779 31.700 0.024 0.000 0.977 302 P HA 0.072 nan 4.420 nan 0.000 0.271 302 P C -1.261 176.049 177.300 0.016 0.000 1.233 302 P CA -0.711 62.400 63.100 0.019 0.000 0.789 302 P CB -0.664 31.044 31.700 0.014 0.000 0.951 303 P HA -0.101 nan 4.420 nan 0.000 0.218 303 P C 1.074 178.386 177.300 0.021 0.000 1.152 303 P CA 1.505 64.612 63.100 0.013 0.000 0.826 303 P CB -0.373 31.330 31.700 0.004 0.000 0.790 304 T N -0.136 114.435 114.554 0.028 0.000 2.653 304 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 304 T C 1.367 176.097 174.700 0.049 0.000 1.035 304 T CA 1.717 63.843 62.100 0.043 0.000 1.154 304 T CB -0.927 67.975 68.868 0.058 0.000 0.862 304 T HN 0.302 nan 8.240 nan 0.000 0.441 305 G N 1.742 110.569 108.800 0.045 0.000 2.557 305 G HA2 0.540 4.500 3.960 -0.000 0.000 0.302 305 G HA3 0.540 4.500 3.960 -0.000 0.000 0.302 305 G C -2.792 172.129 174.900 0.035 0.000 1.311 305 G CA -1.401 43.725 45.100 0.045 0.000 1.030 305 G HN 0.113 nan 8.290 nan 0.000 0.509 306 P HA 0.315 nan 4.420 nan 0.000 0.285 306 P C -0.443 176.887 177.300 0.050 0.000 1.259 306 P CA 0.062 63.178 63.100 0.027 0.000 0.794 306 P CB 1.528 33.233 31.700 0.008 0.000 0.940 307 T N -0.203 114.384 114.554 0.056 0.000 2.739 307 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 307 T C -1.179 173.599 174.700 0.130 0.000 1.389 307 T CA -0.725 61.455 62.100 0.134 0.000 1.001 307 T CB 0.394 69.354 68.868 0.154 0.000 1.436 307 T HN 0.184 nan 8.240 nan 0.000 0.500 308 W N 0.732 122.062 121.300 0.050 0.000 2.183 308 W HA 0.694 5.354 4.660 -0.000 0.000 0.348 308 W C 0.404 176.942 176.519 0.031 0.000 1.257 308 W CA -0.042 57.335 57.345 0.054 0.000 1.324 308 W CB 0.758 30.259 29.460 0.067 0.000 1.144 308 W HN 1.017 nan 8.180 nan 0.000 0.622 309 A N 2.129 125.120 122.820 0.286 0.000 2.359 309 A HA 0.724 5.043 4.320 -0.000 0.000 0.303 309 A C -1.551 176.090 177.584 0.095 0.000 1.066 309 A CA -0.789 51.342 52.037 0.157 0.000 0.730 309 A CB 0.678 19.759 19.000 0.136 0.000 1.211 309 A HN 0.611 nan 8.150 nan 0.000 0.439 310 L N 3.814 125.018 121.223 -0.032 0.000 2.297 310 L HA 0.525 4.865 4.340 -0.000 0.000 0.277 310 L C 0.909 177.780 176.870 0.001 0.000 1.040 310 L CA -0.319 54.422 54.840 -0.165 0.000 0.867 310 L CB 0.937 42.629 42.059 -0.612 0.000 1.244 310 L HN 0.883 nan 8.230 nan 0.000 0.433 311 G N 0.728 109.576 108.800 0.079 0.000 2.736 311 G HA2 0.500 4.460 3.960 -0.000 0.000 0.229 311 G HA3 0.500 4.460 3.960 -0.000 0.000 0.229 311 G C 1.005 175.979 174.900 0.123 0.000 1.380 311 G CA 0.207 45.356 45.100 0.082 0.000 1.040 311 G HN 0.542 nan 8.290 nan 0.000 0.568 312 A N -0.792 122.107 122.820 0.132 0.000 1.916 312 A HA -0.244 4.075 4.320 -0.000 0.000 0.224 312 A C 2.457 180.134 177.584 0.156 0.000 1.366 312 A CA 3.568 55.714 52.037 0.182 0.000 0.692 312 A CB -1.723 17.364 19.000 0.144 0.000 0.841 312 A HN 0.699 nan 8.150 nan 0.000 0.480 313 T N -1.364 113.298 114.554 0.181 0.000 2.649 313 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 313 T C 1.593 176.378 174.700 0.142 0.000 1.036 313 T CA 1.896 64.104 62.100 0.180 0.000 1.157 313 T CB -0.445 68.571 68.868 0.246 0.000 0.861 313 T HN 0.491 nan 8.240 nan 0.000 0.445 314 F N 1.174 121.122 119.950 -0.004 0.000 2.098 314 F HA 0.118 4.645 4.527 -0.000 0.000 0.294 314 F C 2.042 177.827 175.800 -0.025 0.000 1.107 314 F CA 0.762 58.726 58.000 -0.059 0.000 1.234 314 F CB -0.332 38.552 39.000 -0.194 0.000 1.002 314 F HN 0.052 nan 8.300 nan 0.000 0.472 315 I N -0.022 120.595 120.570 0.078 0.000 2.361 315 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 315 I C 2.469 178.521 176.117 -0.108 0.000 1.133 315 I CA 1.156 62.432 61.300 -0.040 0.000 1.413 315 I CB -0.513 37.370 38.000 -0.194 0.000 1.073 315 I HN 0.086 nan 8.210 nan 0.000 0.424 316 R N 1.156 121.610 120.500 -0.077 0.000 2.120 316 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 316 R C 2.210 178.436 176.300 -0.124 0.000 1.123 316 R CA 1.511 57.571 56.100 -0.067 0.000 0.975 316 R CB -0.002 30.301 30.300 0.004 0.000 0.866 316 R HN 0.103 nan 8.270 nan 0.000 0.446 317 K N -0.894 119.341 120.400 -0.275 0.000 2.128 317 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 317 K C -0.513 175.613 176.600 -0.789 0.000 1.050 317 K CA 0.906 56.856 56.287 -0.562 0.000 0.966 317 K CB 0.375 32.417 32.500 -0.763 0.000 0.759 317 K HN -0.011 nan 8.250 nan 0.000 0.454 318 F N 1.010 120.793 119.950 -0.279 0.000 2.445 318 F HA 0.243 4.770 4.527 -0.000 0.000 0.348 318 F C -0.583 175.276 175.800 0.099 0.000 1.125 318 F CA -1.450 56.468 58.000 -0.137 0.000 0.983 318 F CB 0.835 39.574 39.000 -0.435 0.000 1.198 318 F HN -0.127 nan 8.300 nan 0.000 0.436 319 Y N 3.023 123.473 120.300 0.251 0.000 2.712 319 Y HA 0.195 4.745 4.550 -0.000 0.000 0.333 319 Y C 0.147 176.216 175.900 0.282 0.000 1.225 319 Y CA 0.242 58.499 58.100 0.263 0.000 1.499 319 Y CB 0.386 38.998 38.460 0.255 0.000 1.288 319 Y HN 0.563 nan 8.280 nan 0.000 0.575 320 T N 7.103 121.710 114.554 0.087 0.000 2.863 320 T HA 0.301 4.651 4.350 -0.000 0.000 0.285 320 T C -1.174 173.344 174.700 -0.302 0.000 1.009 320 T CA -0.920 61.125 62.100 -0.091 0.000 0.989 320 T CB 1.361 70.102 68.868 -0.212 0.000 1.004 320 T HN 0.653 nan 8.240 nan 0.000 0.455 321 E N 2.212 122.023 120.200 -0.649 0.000 2.191 321 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 321 E C -1.451 174.573 176.600 -0.960 0.000 0.881 321 E CA -0.738 55.260 56.400 -0.670 0.000 0.757 321 E CB 0.788 29.974 29.700 -0.858 0.000 1.147 321 E HN 0.430 nan 8.360 nan 0.000 0.414 322 F N 3.164 122.578 119.950 -0.893 0.000 2.350 322 F HA 0.204 4.731 4.527 -0.000 0.000 0.365 322 F C 0.388 175.769 175.800 -0.699 0.000 1.122 322 F CA -0.800 56.505 58.000 -1.158 0.000 1.139 322 F CB 0.920 38.561 39.000 -2.265 0.000 1.220 322 F HN 0.343 nan 8.300 nan 0.000 0.499 323 D N 3.663 124.009 120.400 -0.090 0.000 2.411 323 D HA 0.157 4.797 4.640 -0.000 0.000 0.225 323 D C 1.271 177.746 176.300 0.291 0.000 1.156 323 D CA -0.104 53.934 54.000 0.063 0.000 0.874 323 D CB 0.624 41.419 40.800 -0.009 0.000 1.034 323 D HN 0.303 nan 8.370 nan 0.000 0.502 324 R N 2.890 123.595 120.500 0.342 0.000 2.075 324 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 324 R C 1.814 178.257 176.300 0.238 0.000 1.126 324 R CA 0.745 57.076 56.100 0.385 0.000 0.963 324 R CB -0.376 30.209 30.300 0.476 0.000 0.858 324 R HN 0.367 nan 8.270 nan 0.000 0.435 325 R N 1.390 121.990 120.500 0.167 0.000 2.094 325 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 325 R C 1.042 177.373 176.300 0.052 0.000 1.137 325 R CA 2.273 58.427 56.100 0.090 0.000 0.943 325 R CB -0.540 29.791 30.300 0.051 0.000 0.850 325 R HN 0.340 nan 8.270 nan 0.000 0.433 326 N N -0.235 118.481 118.700 0.027 0.000 2.280 326 N HA 0.128 4.867 4.740 -0.000 0.000 0.192 326 N C -0.830 174.687 175.510 0.011 0.000 1.109 326 N CA 0.292 53.332 53.050 -0.017 0.000 0.855 326 N CB 0.182 38.607 38.487 -0.103 0.000 0.974 326 N HN 0.304 nan 8.380 nan 0.000 0.482 327 N N 1.441 120.187 118.700 0.077 0.000 2.696 327 N HA -0.220 4.520 4.740 -0.000 0.000 0.256 327 N C -0.962 174.597 175.510 0.082 0.000 1.031 327 N CA 0.403 53.494 53.050 0.069 0.000 0.730 327 N CB -0.554 37.917 38.487 -0.027 0.000 0.894 327 N HN 0.454 nan 8.380 nan 0.000 0.544 328 R N -0.261 120.336 120.500 0.161 0.000 2.752 328 R HA 0.703 5.043 4.340 -0.000 0.000 0.271 328 R C -1.626 174.758 176.300 0.140 0.000 1.026 328 R CA -0.781 55.391 56.100 0.121 0.000 0.901 328 R CB 1.290 31.607 30.300 0.028 0.000 1.243 328 R HN 0.074 nan 8.270 nan 0.000 0.463 329 I N 0.435 120.991 120.570 -0.023 0.000 2.545 329 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 329 I C -0.030 175.728 176.117 -0.599 0.000 1.040 329 I CA -1.040 60.011 61.300 -0.414 0.000 1.068 329 I CB 2.439 40.078 38.000 -0.601 0.000 1.251 329 I HN 0.850 nan 8.210 nan 0.000 0.424 330 G N 5.160 113.418 108.800 -0.904 0.000 2.415 330 G HA2 0.739 4.699 3.960 -0.000 0.000 0.327 330 G HA3 0.739 4.699 3.960 -0.000 0.000 0.327 330 G C -1.302 173.091 174.900 -0.846 0.000 1.182 330 G CA -0.287 44.124 45.100 -1.148 0.000 0.924 330 G HN 0.385 nan 8.290 nan 0.000 0.470 331 F N 0.544 120.422 119.950 -0.122 0.000 2.561 331 F HA 0.772 5.299 4.527 -0.000 0.000 0.321 331 F C 0.403 176.300 175.800 0.163 0.000 1.065 331 F CA -0.672 57.355 58.000 0.045 0.000 0.934 331 F CB 2.956 41.816 39.000 -0.233 0.000 1.215 331 F HN 0.725 nan 8.300 nan 0.000 0.471 332 A N 2.293 125.343 122.820 0.383 0.000 2.594 332 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 332 A C -1.843 175.936 177.584 0.324 0.000 1.061 332 A CA -0.704 51.409 52.037 0.127 0.000 0.689 332 A CB 1.405 20.056 19.000 -0.581 0.000 1.280 332 A HN 0.665 nan 8.150 nan 0.000 0.406 333 L N 2.090 123.486 121.223 0.290 0.000 2.601 333 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 333 L C 0.862 177.822 176.870 0.151 0.000 1.219 333 L CA 0.890 55.839 54.840 0.181 0.000 0.915 333 L CB 0.147 42.262 42.059 0.092 0.000 1.160 333 L HN 1.027 nan 8.230 nan 0.000 0.494 334 A N 7.339 130.233 122.820 0.124 0.000 2.340 334 A HA 0.648 4.967 4.320 -0.000 0.000 0.268 334 A C 0.262 177.951 177.584 0.175 0.000 1.100 334 A CA -0.406 51.786 52.037 0.259 0.000 0.803 334 A CB 0.593 19.791 19.000 0.329 0.000 1.043 334 A HN 0.906 nan 8.150 nan 0.000 0.488 335 R N 0.000 120.621 120.500 0.201 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.172 56.100 0.119 0.000 0.921 335 R CB 0.000 30.305 30.300 0.009 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535