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 1ped_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.243 0.000 1.140 1 M CA 0.000 55.435 55.300 0.225 0.000 0.988 1 M CB 0.000 32.794 32.600 0.324 0.000 1.302 2 K N 0.504 121.076 120.400 0.287 0.000 2.185 2 K HA 0.813 5.132 4.320 -0.000 0.000 0.271 2 K C -0.143 176.777 176.600 0.534 0.000 1.013 2 K CA -0.328 56.186 56.287 0.378 0.000 0.943 2 K CB 1.680 34.386 32.500 0.344 0.000 0.998 2 K HN 0.863 nan 8.250 nan 0.000 0.468 3 G N 1.707 110.850 108.800 0.571 0.000 2.752 3 G HA2 0.288 4.248 3.960 -0.000 0.000 0.298 3 G HA3 0.288 4.248 3.960 -0.000 0.000 0.298 3 G C -1.950 173.050 174.900 0.166 0.000 1.434 3 G CA -0.739 44.624 45.100 0.439 0.000 1.004 3 G HN 0.391 nan 8.290 nan 0.000 0.560 4 F N 2.588 122.262 119.950 -0.461 0.000 2.444 4 F HA 0.662 5.189 4.527 -0.000 0.000 0.360 4 F C 0.524 176.143 175.800 -0.301 0.000 1.106 4 F CA 0.059 57.552 58.000 -0.845 0.000 1.170 4 F CB 0.842 39.039 39.000 -1.339 0.000 1.113 4 F HN 0.705 nan 8.300 nan 0.000 0.521 5 A N 6.529 128.992 122.820 -0.594 0.000 2.486 5 A HA 0.633 4.953 4.320 -0.000 0.000 0.289 5 A C -0.982 176.329 177.584 -0.455 0.000 1.176 5 A CA -1.022 50.797 52.037 -0.363 0.000 0.757 5 A CB 1.406 20.296 19.000 -0.184 0.000 1.337 5 A HN 0.756 nan 8.150 nan 0.000 0.423 6 M N 2.462 121.894 119.600 -0.281 0.000 2.201 6 M HA 0.273 4.753 4.480 -0.000 0.000 0.345 6 M C -0.377 175.792 176.300 -0.219 0.000 1.352 6 M CA -0.282 54.859 55.300 -0.266 0.000 1.218 6 M CB -0.229 32.252 32.600 -0.198 0.000 1.512 6 M HN 0.719 nan 8.290 nan 0.000 0.447 7 L N 4.002 125.086 121.223 -0.232 0.000 2.017 7 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 7 L C 1.241 178.032 176.870 -0.133 0.000 1.073 7 L CA 0.842 55.585 54.840 -0.162 0.000 0.745 7 L CB -0.694 41.276 42.059 -0.149 0.000 0.894 7 L HN 0.834 nan 8.230 nan 0.000 0.432 8 G N -1.339 107.369 108.800 -0.152 0.000 2.550 8 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 8 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 8 G C -1.171 173.630 174.900 -0.165 0.000 1.402 8 G CA -0.873 44.150 45.100 -0.129 0.000 0.784 8 G HN -0.078 nan 8.290 nan 0.000 0.482 9 I N 1.817 122.306 120.570 -0.135 0.000 2.742 9 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 9 I C 1.008 177.013 176.117 -0.185 0.000 1.186 9 I CA 0.657 61.865 61.300 -0.153 0.000 1.417 9 I CB 0.040 37.989 38.000 -0.085 0.000 1.377 9 I HN 0.720 nan 8.210 nan 0.000 0.556 10 N N 3.750 122.237 118.700 -0.355 0.000 2.909 10 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 10 N C -0.485 174.853 175.510 -0.286 0.000 0.975 10 N CA 0.878 53.691 53.050 -0.396 0.000 0.921 10 N CB -0.560 37.912 38.487 -0.025 0.000 1.112 10 N HN 0.628 nan 8.380 nan 0.000 0.581 11 K N 1.075 121.300 120.400 -0.292 0.000 2.450 11 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 11 K C -0.377 176.071 176.600 -0.254 0.000 0.953 11 K CA -0.298 55.876 56.287 -0.189 0.000 0.844 11 K CB 1.926 34.348 32.500 -0.130 0.000 1.103 11 K HN 0.026 nan 8.250 nan 0.000 0.429 12 L N 1.416 122.510 121.223 -0.215 0.000 2.334 12 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 12 L C 0.291 176.926 176.870 -0.392 0.000 1.013 12 L CA -0.754 53.867 54.840 -0.365 0.000 0.816 12 L CB 2.100 44.047 42.059 -0.188 0.000 1.278 12 L HN 0.834 nan 8.230 nan 0.000 0.431 13 G N 0.503 108.849 108.800 -0.757 0.000 2.411 13 G HA2 0.297 4.257 3.960 -0.000 0.000 0.295 13 G HA3 0.297 4.257 3.960 -0.000 0.000 0.295 13 G C -2.430 172.172 174.900 -0.497 0.000 1.542 13 G CA -0.818 44.019 45.100 -0.439 0.000 0.814 13 G HN 0.400 nan 8.290 nan 0.000 0.557 14 W N 0.618 121.863 121.300 -0.092 0.000 2.261 14 W HA 0.639 5.299 4.660 -0.000 0.000 0.323 14 W C 0.983 177.491 176.519 -0.018 0.000 1.243 14 W CA -0.102 57.251 57.345 0.013 0.000 1.210 14 W CB 1.044 30.561 29.460 0.096 0.000 1.149 14 W HN 0.578 nan 8.180 nan 0.000 0.562 15 I N -1.258 119.456 120.570 0.242 0.000 3.264 15 I HA 0.530 4.700 4.170 -0.000 0.000 0.315 15 I C -0.464 175.760 176.117 0.177 0.000 1.154 15 I CA -1.405 59.984 61.300 0.148 0.000 0.962 15 I CB 2.258 40.291 38.000 0.055 0.000 1.265 15 I HN 0.087 nan 8.210 nan 0.000 0.463 16 E N 2.724 122.998 120.200 0.124 0.000 2.167 16 E HA 0.345 4.695 4.350 -0.000 0.000 0.247 16 E C -1.032 175.629 176.600 0.101 0.000 0.961 16 E CA -0.358 56.114 56.400 0.121 0.000 0.797 16 E CB 1.319 31.074 29.700 0.091 0.000 1.182 16 E HN 0.425 nan 8.360 nan 0.000 0.437 17 K N 1.539 122.013 120.400 0.122 0.000 2.090 17 K HA 0.153 4.473 4.320 -0.000 0.000 0.249 17 K C -0.072 176.591 176.600 0.105 0.000 0.995 17 K CA -0.616 55.732 56.287 0.102 0.000 0.914 17 K CB 0.731 33.299 32.500 0.113 0.000 1.057 17 K HN 0.182 nan 8.250 nan 0.000 0.462 18 E N 1.211 121.460 120.200 0.082 0.000 2.392 18 E HA 0.123 4.473 4.350 -0.000 0.000 0.259 18 E C -0.686 175.968 176.600 0.090 0.000 1.108 18 E CA -0.285 56.158 56.400 0.072 0.000 0.916 18 E CB 0.543 30.271 29.700 0.047 0.000 0.989 18 E HN 0.328 nan 8.360 nan 0.000 0.432 19 R N 2.291 122.832 120.500 0.068 0.000 2.265 19 R HA 0.224 4.564 4.340 -0.000 0.000 0.314 19 R C -1.920 174.405 176.300 0.043 0.000 1.053 19 R CA -1.960 54.175 56.100 0.057 0.000 0.931 19 R CB 0.480 30.760 30.300 -0.033 0.000 1.024 19 R HN 0.603 nan 8.270 nan 0.000 0.457 20 P HA 0.013 nan 4.420 nan 0.000 0.268 20 P C -0.737 176.615 177.300 0.088 0.000 1.205 20 P CA -0.102 63.061 63.100 0.105 0.000 0.771 20 P CB 1.007 32.830 31.700 0.205 0.000 0.858 21 V N 2.291 122.260 119.914 0.093 0.000 2.532 21 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 21 V C 0.664 176.863 176.094 0.176 0.000 1.041 21 V CA -0.903 61.445 62.300 0.080 0.000 0.926 21 V CB 1.369 33.216 31.823 0.039 0.000 0.992 21 V HN 0.749 nan 8.190 nan 0.000 0.457 22 A N 3.080 125.973 122.820 0.121 0.000 2.328 22 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 22 A C 0.677 178.332 177.584 0.117 0.000 1.160 22 A CA 0.227 52.340 52.037 0.127 0.000 0.818 22 A CB 0.445 19.455 19.000 0.016 0.000 1.087 22 A HN 1.093 nan 8.150 nan 0.000 0.504 23 G N 0.482 109.389 108.800 0.178 0.000 2.621 23 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 23 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 23 G C 1.010 175.954 174.900 0.073 0.000 1.236 23 G CA 0.305 45.484 45.100 0.133 0.000 0.958 23 G HN 0.726 nan 8.290 nan 0.000 0.512 24 S N -1.052 114.672 115.700 0.040 0.000 2.402 24 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 24 S C 1.485 175.934 174.600 -0.252 0.000 1.030 24 S CA 1.560 59.686 58.200 -0.124 0.000 1.003 24 S CB -0.322 62.761 63.200 -0.194 0.000 0.813 24 S HN 0.550 nan 8.310 nan 0.000 0.477 25 Y N 0.965 121.294 120.300 0.048 0.000 2.467 25 Y HA 0.302 4.852 4.550 -0.000 0.000 0.250 25 Y C 0.298 176.220 175.900 0.037 0.000 1.155 25 Y CA -0.742 57.388 58.100 0.051 0.000 1.249 25 Y CB 0.292 38.789 38.460 0.062 0.000 1.146 25 Y HN 0.118 nan 8.280 nan 0.000 0.524 26 D N 0.325 120.799 120.400 0.122 0.000 2.437 26 D HA 0.642 5.282 4.640 -0.000 0.000 0.259 26 D C -0.350 175.907 176.300 -0.072 0.000 1.118 26 D CA -0.339 53.652 54.000 -0.015 0.000 1.017 26 D CB 1.646 42.391 40.800 -0.091 0.000 1.120 26 D HN 0.049 nan 8.370 nan 0.000 0.541 27 A N 0.334 123.046 122.820 -0.180 0.000 2.486 27 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 27 A C -1.327 176.153 177.584 -0.173 0.000 1.048 27 A CA -0.646 51.314 52.037 -0.127 0.000 0.696 27 A CB 1.209 20.155 19.000 -0.090 0.000 1.278 27 A HN 0.344 nan 8.150 nan 0.000 0.405 28 I N 2.427 122.929 120.570 -0.114 0.000 2.321 28 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 28 I C -0.309 175.712 176.117 -0.160 0.000 0.998 28 I CA -0.520 60.718 61.300 -0.105 0.000 1.227 28 I CB 0.958 38.917 38.000 -0.070 0.000 1.368 28 I HN 0.314 nan 8.210 nan 0.000 0.466 29 V N 7.003 126.695 119.914 -0.370 0.000 2.628 29 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 29 V C 0.210 175.917 176.094 -0.645 0.000 1.045 29 V CA -0.973 61.003 62.300 -0.540 0.000 0.905 29 V CB 2.662 34.038 31.823 -0.745 0.000 0.997 29 V HN 0.671 nan 8.190 nan 0.000 0.436 30 R N 5.488 125.789 120.500 -0.331 0.000 2.338 30 R HA 0.447 4.787 4.340 -0.000 0.000 0.317 30 R C -2.616 173.580 176.300 -0.173 0.000 0.968 30 R CA -1.929 54.002 56.100 -0.283 0.000 0.849 30 R CB 1.918 32.080 30.300 -0.229 0.000 1.128 30 R HN 0.476 nan 8.270 nan 0.000 0.448 31 P HA -0.007 nan 4.420 nan 0.000 0.268 31 P C -0.096 177.222 177.300 0.029 0.000 1.204 31 P CA 0.117 63.321 63.100 0.174 0.000 0.768 31 P CB 1.103 32.989 31.700 0.311 0.000 0.842 32 L N 1.676 122.935 121.223 0.060 0.000 2.388 32 L HA 0.341 4.681 4.340 -0.000 0.000 0.209 32 L C 1.070 177.962 176.870 0.038 0.000 1.061 32 L CA 0.592 55.446 54.840 0.024 0.000 0.834 32 L CB 0.078 42.152 42.059 0.026 0.000 1.029 32 L HN 0.436 nan 8.230 nan 0.000 0.473 33 A N 0.013 122.870 122.820 0.062 0.000 2.517 33 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 33 A C -1.018 176.612 177.584 0.077 0.000 1.050 33 A CA -0.453 51.615 52.037 0.051 0.000 0.694 33 A CB 1.542 20.550 19.000 0.013 0.000 1.277 33 A HN -0.088 nan 8.150 nan 0.000 0.400 34 V N -1.066 118.904 119.914 0.094 0.000 3.141 34 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 34 V C -0.192 175.963 176.094 0.101 0.000 1.157 34 V CA -0.529 61.851 62.300 0.134 0.000 1.041 34 V CB 1.710 33.713 31.823 0.300 0.000 1.071 34 V HN 1.556 nan 8.190 nan 0.000 0.441 35 S N 2.271 118.055 115.700 0.139 0.000 2.614 35 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 35 S C -3.028 171.665 174.600 0.155 0.000 1.161 35 S CA -1.051 57.199 58.200 0.082 0.000 0.969 35 S CB 2.190 65.395 63.200 0.008 0.000 1.059 35 S HN 0.940 nan 8.310 nan 0.000 0.482 36 P HA 0.305 nan 4.420 nan 0.000 0.272 36 P C -0.573 176.754 177.300 0.045 0.000 1.223 36 P CA -0.348 62.892 63.100 0.232 0.000 0.784 36 P CB 0.660 32.417 31.700 0.095 0.000 0.923 37 C N 1.691 120.995 119.300 0.007 0.000 2.889 37 C HA 0.395 4.855 4.460 -0.000 0.000 0.307 37 C C 2.281 177.248 174.990 -0.038 0.000 1.251 37 C CA 0.278 59.268 59.018 -0.047 0.000 1.593 37 C CB 0.867 28.546 27.740 -0.102 0.000 2.104 37 C HN 0.811 nan 8.230 nan 0.000 0.476 38 T N 0.864 115.358 114.554 -0.101 0.000 2.803 38 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 38 T C 1.572 176.017 174.700 -0.424 0.000 1.052 38 T CA 2.144 64.107 62.100 -0.228 0.000 1.136 38 T CB -0.620 68.094 68.868 -0.255 0.000 0.864 38 T HN 0.951 nan 8.240 nan 0.000 0.467 39 S N 2.099 117.627 115.700 -0.286 0.000 2.382 39 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 39 S C 1.717 176.323 174.600 0.009 0.000 1.027 39 S CA 1.150 59.215 58.200 -0.224 0.000 0.991 39 S CB -0.596 62.458 63.200 -0.244 0.000 0.823 39 S HN 0.469 nan 8.310 nan 0.000 0.469 40 D N 1.838 122.281 120.400 0.072 0.000 2.123 40 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 40 D C 2.010 178.409 176.300 0.166 0.000 0.992 40 D CA 1.011 55.088 54.000 0.127 0.000 0.833 40 D CB -0.230 40.655 40.800 0.142 0.000 0.954 40 D HN 0.336 nan 8.370 nan 0.000 0.455 41 I N 0.929 121.604 120.570 0.174 0.000 2.179 41 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 41 I C 2.262 178.623 176.117 0.407 0.000 1.088 41 I CA 1.314 62.817 61.300 0.339 0.000 1.357 41 I CB -1.482 36.655 38.000 0.228 0.000 1.051 41 I HN 0.196 nan 8.210 nan 0.000 0.409 42 H N 0.173 119.352 119.070 0.182 0.000 2.387 42 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 42 H C 2.226 177.636 175.328 0.138 0.000 1.099 42 H CA 1.583 57.729 56.048 0.165 0.000 1.315 42 H CB 0.052 29.914 29.762 0.166 0.000 1.380 42 H HN 0.314 nan 8.280 nan 0.000 0.513 43 T N 0.320 115.015 114.554 0.236 0.000 2.701 43 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 43 T C 2.327 177.043 174.700 0.026 0.000 1.040 43 T CA 1.251 63.421 62.100 0.117 0.000 1.147 43 T CB -0.319 68.595 68.868 0.077 0.000 0.865 43 T HN 0.073 nan 8.240 nan 0.000 0.426 44 V N 0.622 120.523 119.914 -0.022 0.000 2.239 44 V HA -0.029 4.091 4.120 -0.000 0.000 0.242 44 V C 2.012 177.905 176.094 -0.335 0.000 1.038 44 V CA 1.614 63.752 62.300 -0.270 0.000 1.002 44 V CB -0.750 30.764 31.823 -0.516 0.000 0.641 44 V HN 0.410 nan 8.190 nan 0.000 0.449 45 F N 0.100 120.083 119.950 0.055 0.000 2.710 45 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 45 F C 1.958 177.783 175.800 0.043 0.000 1.137 45 F CA 0.670 58.697 58.000 0.046 0.000 1.444 45 F CB -0.107 38.925 39.000 0.053 0.000 1.111 45 F HN 0.216 nan 8.300 nan 0.000 0.580 46 E N -0.754 119.557 120.200 0.185 0.000 2.630 46 E HA 0.209 4.559 4.350 -0.000 0.000 0.218 46 E C 1.334 177.977 176.600 0.071 0.000 0.977 46 E CA 0.153 56.620 56.400 0.111 0.000 1.038 46 E CB 0.704 30.452 29.700 0.080 0.000 1.051 46 E HN 0.218 nan 8.360 nan 0.000 0.487 47 G N 1.912 110.743 108.800 0.051 0.000 2.379 47 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.297 47 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.297 47 G C 1.058 175.989 174.900 0.052 0.000 1.004 47 G CA 0.483 45.598 45.100 0.025 0.000 0.921 47 G HN 0.421 nan 8.290 nan 0.000 0.511 48 A N -1.395 121.489 122.820 0.105 0.000 2.024 48 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 48 A C 1.911 179.571 177.584 0.128 0.000 1.164 48 A CA 1.846 53.980 52.037 0.162 0.000 0.643 48 A CB -0.029 19.151 19.000 0.301 0.000 0.806 48 A HN 0.927 nan 8.150 nan 0.000 0.451 49 L N -1.526 119.732 121.223 0.058 0.000 3.066 49 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 49 L C 1.017 177.862 176.870 -0.041 0.000 1.232 49 L CA 0.854 55.687 54.840 -0.012 0.000 1.031 49 L CB -0.069 41.937 42.059 -0.088 0.000 1.379 49 L HN 0.609 nan 8.230 nan 0.000 0.563 50 G N 0.182 108.971 108.800 -0.018 0.000 2.693 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.226 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.226 50 G C -0.267 174.606 174.900 -0.045 0.000 1.354 50 G CA -0.165 44.917 45.100 -0.030 0.000 0.873 50 G HN 0.313 nan 8.290 nan 0.000 0.562 51 D N 0.112 120.483 120.400 -0.048 0.000 2.470 51 D HA 0.500 5.140 4.640 -0.000 0.000 0.226 51 D C 0.843 177.102 176.300 -0.068 0.000 1.196 51 D CA -0.337 53.628 54.000 -0.058 0.000 0.979 51 D CB 0.180 40.951 40.800 -0.048 0.000 1.059 51 D HN 0.477 nan 8.370 nan 0.000 0.515 52 R N 2.662 123.113 120.500 -0.083 0.000 2.347 52 R HA 0.238 4.578 4.340 -0.000 0.000 0.304 52 R C -0.312 175.934 176.300 -0.090 0.000 1.072 52 R CA -0.229 55.816 56.100 -0.091 0.000 0.980 52 R CB 0.522 30.756 30.300 -0.109 0.000 0.986 52 R HN 0.168 nan 8.270 nan 0.000 0.448 53 K N 3.330 123.684 120.400 -0.075 0.000 2.253 53 K HA 0.158 4.478 4.320 -0.000 0.000 0.277 53 K C -0.262 176.297 176.600 -0.068 0.000 1.053 53 K CA -0.170 56.076 56.287 -0.070 0.000 0.892 53 K CB 0.821 33.289 32.500 -0.053 0.000 1.102 53 K HN 0.681 nan 8.250 nan 0.000 0.469 54 N N 1.799 120.450 118.700 -0.082 0.000 2.716 54 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 54 N C -0.355 175.116 175.510 -0.066 0.000 1.033 54 N CA 0.480 53.484 53.050 -0.077 0.000 0.727 54 N CB -0.580 37.878 38.487 -0.048 0.000 0.950 54 N HN 0.573 nan 8.380 nan 0.000 0.541 55 M N 1.347 120.896 119.600 -0.084 0.000 2.144 55 M HA 0.307 4.787 4.480 -0.000 0.000 0.356 55 M C 0.119 176.377 176.300 -0.071 0.000 1.217 55 M CA -0.455 54.804 55.300 -0.069 0.000 1.087 55 M CB 0.688 33.235 32.600 -0.089 0.000 1.609 55 M HN 0.032 nan 8.290 nan 0.000 0.467 56 I N 5.646 126.200 120.570 -0.026 0.000 2.710 56 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 56 I C 0.049 176.142 176.117 -0.041 0.000 1.181 56 I CA -0.017 61.281 61.300 -0.003 0.000 1.430 56 I CB 0.349 38.398 38.000 0.080 0.000 1.367 56 I HN 0.704 nan 8.210 nan 0.000 0.577 57 L N 4.835 126.039 121.223 -0.033 0.000 2.488 57 L HA 0.712 5.052 4.340 -0.000 0.000 0.249 57 L C 0.657 177.087 176.870 -0.733 0.000 1.151 57 L CA -0.539 54.202 54.840 -0.165 0.000 0.806 57 L CB 0.544 42.639 42.059 0.060 0.000 1.261 57 L HN 0.847 nan 8.230 nan 0.000 0.484 58 G N 0.087 108.260 108.800 -1.046 0.000 2.777 58 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 58 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 58 G C -0.376 174.110 174.900 -0.689 0.000 1.177 58 G CA -0.008 44.136 45.100 -1.594 0.000 0.775 58 G HN 1.142 nan 8.290 nan 0.000 0.613 59 H N -0.323 118.478 119.070 -0.448 0.000 3.394 59 H HA 0.324 4.880 4.556 -0.000 0.000 0.256 59 H C -0.149 175.065 175.328 -0.191 0.000 1.180 59 H CA 0.272 56.199 56.048 -0.201 0.000 1.064 59 H CB 0.769 30.679 29.762 0.247 0.000 1.854 59 H HN 0.542 nan 8.280 nan 0.000 0.731 60 E N 1.617 121.542 120.200 -0.459 0.000 2.186 60 E HA 0.705 5.055 4.350 -0.000 0.000 0.255 60 E C -1.078 175.417 176.600 -0.176 0.000 0.881 60 E CA -0.662 55.592 56.400 -0.244 0.000 0.752 60 E CB 2.125 31.677 29.700 -0.246 0.000 1.176 60 E HN 0.502 nan 8.360 nan 0.000 0.421 61 A N 1.806 124.538 122.820 -0.146 0.000 2.599 61 A HA 0.602 4.922 4.320 -0.000 0.000 0.294 61 A C -1.195 176.403 177.584 0.024 0.000 1.055 61 A CA -0.794 51.201 52.037 -0.070 0.000 0.683 61 A CB 1.271 20.174 19.000 -0.162 0.000 1.278 61 A HN 0.375 nan 8.150 nan 0.000 0.412 62 V N -0.720 119.240 119.914 0.077 0.000 2.680 62 V HA 1.050 5.170 4.120 -0.000 0.000 0.309 62 V C 0.199 176.371 176.094 0.129 0.000 1.052 62 V CA 0.363 62.719 62.300 0.095 0.000 0.908 62 V CB 1.121 32.978 31.823 0.056 0.000 1.001 62 V HN 2.167 nan 8.190 nan 0.000 0.431 63 G N 2.464 111.338 108.800 0.124 0.000 2.815 63 G HA2 0.629 4.589 3.960 -0.000 0.000 0.305 63 G HA3 0.629 4.589 3.960 -0.000 0.000 0.305 63 G C -1.616 173.296 174.900 0.020 0.000 1.277 63 G CA -0.375 44.772 45.100 0.077 0.000 0.795 63 G HN 1.017 nan 8.290 nan 0.000 0.528 64 E N -0.305 119.879 120.200 -0.028 0.000 2.210 64 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 64 E C -0.876 175.695 176.600 -0.049 0.000 0.883 64 E CA -0.647 55.740 56.400 -0.021 0.000 0.761 64 E CB 2.320 32.012 29.700 -0.013 0.000 1.156 64 E HN 0.227 nan 8.360 nan 0.000 0.412 65 V N 5.141 125.043 119.914 -0.020 0.000 2.479 65 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 65 V C 1.003 177.093 176.094 -0.007 0.000 1.031 65 V CA 0.097 62.381 62.300 -0.027 0.000 1.038 65 V CB 0.928 32.764 31.823 0.022 0.000 0.981 65 V HN 0.685 nan 8.190 nan 0.000 0.478 66 V N 3.401 123.307 119.914 -0.013 0.000 2.581 66 V HA 0.163 4.283 4.120 -0.000 0.000 0.240 66 V C 0.800 176.888 176.094 -0.010 0.000 1.054 66 V CA 0.787 63.096 62.300 0.016 0.000 1.076 66 V CB 0.137 32.008 31.823 0.080 0.000 0.748 66 V HN 0.907 nan 8.190 nan 0.000 0.474 67 E N -0.451 119.730 120.200 -0.032 0.000 2.288 67 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 67 E C -1.965 174.619 176.600 -0.026 0.000 0.885 67 E CA -0.291 56.088 56.400 -0.035 0.000 0.767 67 E CB 2.773 32.438 29.700 -0.057 0.000 1.220 67 E HN 0.012 nan 8.360 nan 0.000 0.427 68 V N 2.281 122.187 119.914 -0.015 0.000 2.760 68 V HA 0.509 4.629 4.120 -0.000 0.000 0.309 68 V C 0.277 176.362 176.094 -0.015 0.000 1.077 68 V CA -0.377 61.921 62.300 -0.003 0.000 0.910 68 V CB 1.964 33.803 31.823 0.026 0.000 1.008 68 V HN 0.835 nan 8.190 nan 0.000 0.424 69 G N 1.976 110.764 108.800 -0.020 0.000 2.594 69 G HA2 0.316 4.276 3.960 -0.000 0.000 0.243 69 G HA3 0.316 4.276 3.960 -0.000 0.000 0.243 69 G C 1.193 176.046 174.900 -0.077 0.000 1.229 69 G CA 0.366 45.439 45.100 -0.044 0.000 0.843 69 G HN 1.110 nan 8.290 nan 0.000 0.578 70 S N -0.230 115.411 115.700 -0.097 0.000 2.440 70 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 70 S C 1.349 175.855 174.600 -0.157 0.000 1.010 70 S CA 1.499 59.636 58.200 -0.106 0.000 0.972 70 S CB 0.020 63.165 63.200 -0.092 0.000 0.774 70 S HN 0.581 nan 8.310 nan 0.000 0.501 71 E N 0.794 120.826 120.200 -0.280 0.000 2.476 71 E HA 0.249 4.598 4.350 -0.000 0.000 0.199 71 E C -0.104 176.380 176.600 -0.194 0.000 1.021 71 E CA -0.032 56.143 56.400 -0.376 0.000 0.907 71 E CB 0.370 29.462 29.700 -1.013 0.000 0.974 71 E HN 0.380 nan 8.360 nan 0.000 0.489 72 V N 2.646 122.503 119.914 -0.096 0.000 2.446 72 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 72 V C 1.241 177.353 176.094 0.029 0.000 1.030 72 V CA 0.576 62.897 62.300 0.036 0.000 1.033 72 V CB 0.742 32.612 31.823 0.078 0.000 0.993 72 V HN 0.065 nan 8.190 nan 0.000 0.477 73 K N 1.862 122.285 120.400 0.038 0.000 2.313 73 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 73 K C 0.828 177.395 176.600 -0.055 0.000 1.061 73 K CA 0.178 56.461 56.287 -0.006 0.000 0.980 73 K CB 0.362 32.859 32.500 -0.006 0.000 0.888 73 K HN 0.561 nan 8.250 nan 0.000 0.502 74 D N -0.047 120.298 120.400 -0.092 0.000 2.348 74 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 74 D C -0.298 175.623 176.300 -0.631 0.000 0.998 74 D CA 0.685 54.472 54.000 -0.354 0.000 0.873 74 D CB 0.337 40.864 40.800 -0.455 0.000 0.925 74 D HN -0.009 nan 8.370 nan 0.000 0.524 75 F N 0.883 120.836 119.950 0.006 0.000 2.540 75 F HA 0.335 4.862 4.527 -0.000 0.000 0.317 75 F C 0.422 176.221 175.800 -0.003 0.000 1.104 75 F CA -1.111 56.892 58.000 0.005 0.000 0.913 75 F CB 1.981 40.989 39.000 0.014 0.000 1.170 75 F HN -0.361 nan 8.300 nan 0.000 0.450 76 K N 1.377 121.872 120.400 0.158 0.000 2.482 76 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 76 K C -3.358 173.290 176.600 0.079 0.000 0.969 76 K CA -2.374 53.963 56.287 0.083 0.000 0.842 76 K CB 2.062 34.583 32.500 0.035 0.000 1.359 76 K HN 0.123 nan 8.250 nan 0.000 0.441 77 P HA -0.008 nan 4.420 nan 0.000 0.265 77 P C 0.521 177.842 177.300 0.034 0.000 1.187 77 P CA 1.530 64.649 63.100 0.033 0.000 0.766 77 P CB 0.563 32.273 31.700 0.017 0.000 0.820 78 G N 1.757 110.576 108.800 0.032 0.000 2.279 78 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.223 78 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.223 78 G C -0.084 174.842 174.900 0.042 0.000 1.015 78 G CA -0.329 44.789 45.100 0.030 0.000 0.621 78 G HN 0.514 nan 8.290 nan 0.000 0.506 79 D N 1.575 122.016 120.400 0.067 0.000 2.458 79 D HA 0.416 5.056 4.640 -0.000 0.000 0.243 79 D C 0.978 177.329 176.300 0.085 0.000 1.146 79 D CA 0.259 54.319 54.000 0.101 0.000 0.877 79 D CB 0.459 41.376 40.800 0.195 0.000 1.176 79 D HN 0.421 nan 8.370 nan 0.000 0.461 80 R N 1.200 121.747 120.500 0.078 0.000 2.254 80 R HA 0.465 4.805 4.340 -0.000 0.000 0.318 80 R C -0.250 176.099 176.300 0.081 0.000 1.031 80 R CA -0.708 55.429 56.100 0.061 0.000 0.905 80 R CB 1.011 31.339 30.300 0.047 0.000 1.050 80 R HN 0.252 nan 8.270 nan 0.000 0.456 81 V N 0.471 120.422 119.914 0.061 0.000 2.962 81 V HA 0.597 4.717 4.120 -0.000 0.000 0.313 81 V C -0.152 175.976 176.094 0.056 0.000 1.099 81 V CA -1.156 61.177 62.300 0.054 0.000 0.971 81 V CB 2.059 33.862 31.823 -0.035 0.000 1.028 81 V HN 0.590 nan 8.190 nan 0.000 0.430 82 I N 2.601 123.204 120.570 0.055 0.000 2.331 82 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 82 I C -0.531 175.628 176.117 0.070 0.000 0.998 82 I CA -0.712 60.624 61.300 0.059 0.000 1.267 82 I CB 1.804 39.834 38.000 0.050 0.000 1.386 82 I HN 0.464 nan 8.210 nan 0.000 0.476 83 V N 8.767 128.743 119.914 0.102 0.000 2.328 83 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 83 V C -1.992 174.199 176.094 0.162 0.000 1.021 83 V CA -1.763 60.633 62.300 0.160 0.000 0.838 83 V CB 0.948 32.917 31.823 0.243 0.000 0.999 83 V HN 0.589 nan 8.190 nan 0.000 0.447 84 P HA 0.065 nan 4.420 nan 0.000 0.271 84 P C 1.167 178.606 177.300 0.231 0.000 1.216 84 P CA -0.176 63.013 63.100 0.147 0.000 0.776 84 P CB 1.027 32.801 31.700 0.124 0.000 0.881 85 C N 0.934 120.361 119.300 0.212 0.000 2.419 85 C HA -0.015 4.445 4.460 -0.000 0.000 0.281 85 C C 1.039 176.180 174.990 0.252 0.000 1.336 85 C CA 0.560 59.774 59.018 0.327 0.000 1.770 85 C CB -1.933 25.964 27.740 0.262 0.000 1.929 85 C HN 0.507 nan 8.230 nan 0.000 0.509 86 T N 2.387 117.013 114.554 0.119 0.000 2.743 86 T HA 0.474 4.824 4.350 -0.000 0.000 0.292 86 T C 0.170 174.888 174.700 0.030 0.000 0.972 86 T CA 0.343 62.475 62.100 0.053 0.000 0.967 86 T CB 0.826 69.686 68.868 -0.013 0.000 0.926 86 T HN 0.638 nan 8.240 nan 0.000 0.459 87 T N 2.103 116.628 114.554 -0.048 0.000 3.250 87 T HA 0.459 4.809 4.350 -0.000 0.000 0.391 87 T C -2.941 171.670 174.700 -0.147 0.000 1.502 87 T CA -2.196 59.873 62.100 -0.051 0.000 1.320 87 T CB 0.569 69.366 68.868 -0.117 0.000 1.102 87 T HN 0.146 nan 8.240 nan 0.000 0.610 88 P HA 0.245 nan 4.420 nan 0.000 0.272 88 P C -0.417 176.553 177.300 -0.550 0.000 1.240 88 P CA -0.354 62.422 63.100 -0.539 0.000 0.791 88 P CB 0.516 31.615 31.700 -1.002 0.000 0.978 89 D N 1.222 121.357 120.400 -0.442 0.000 2.468 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 89 D C 0.528 176.659 176.300 -0.281 0.000 1.155 89 D CA 0.003 53.848 54.000 -0.258 0.000 0.924 89 D CB 0.028 40.715 40.800 -0.188 0.000 1.029 89 D HN 0.435 nan 8.370 nan 0.000 0.515 90 W N 1.353 122.625 121.300 -0.047 0.000 2.436 90 W HA -0.119 4.541 4.660 -0.000 0.000 0.261 90 W C 1.109 177.603 176.519 -0.042 0.000 1.222 90 W CA 0.013 57.336 57.345 -0.038 0.000 1.191 90 W CB -0.056 29.385 29.460 -0.032 0.000 1.132 90 W HN -0.052 nan 8.180 nan 0.000 0.596 91 R N 1.328 121.879 120.500 0.085 0.000 2.755 91 R HA 0.248 4.588 4.340 -0.000 0.000 0.268 91 R C -0.255 176.042 176.300 -0.004 0.000 1.295 91 R CA -0.025 56.098 56.100 0.038 0.000 1.379 91 R CB 0.223 30.520 30.300 -0.005 0.000 1.170 91 R HN -0.110 nan 8.270 nan 0.000 0.584 92 S N -0.268 115.435 115.700 0.005 0.000 2.565 92 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 92 S C 0.638 175.247 174.600 0.016 0.000 1.153 92 S CA -0.992 57.200 58.200 -0.012 0.000 0.835 92 S CB 1.094 64.264 63.200 -0.051 0.000 1.122 92 S HN 0.333 nan 8.310 nan 0.000 0.462 93 L N 0.663 121.896 121.223 0.017 0.000 2.191 93 L HA -0.067 4.272 4.340 -0.000 0.000 0.212 93 L C 2.281 179.187 176.870 0.060 0.000 1.103 93 L CA 1.416 56.277 54.840 0.036 0.000 0.769 93 L CB -0.656 41.420 42.059 0.028 0.000 0.908 93 L HN 0.728 nan 8.230 nan 0.000 0.438 94 E N -0.197 120.038 120.200 0.058 0.000 2.106 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 94 E C 2.253 178.926 176.600 0.122 0.000 0.984 94 E CA 0.847 57.314 56.400 0.111 0.000 0.806 94 E CB -0.298 29.464 29.700 0.103 0.000 0.750 94 E HN 0.174 nan 8.360 nan 0.000 0.458 95 V N 1.062 121.010 119.914 0.057 0.000 2.343 95 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 95 V C 2.118 178.275 176.094 0.105 0.000 1.051 95 V CA 1.824 64.167 62.300 0.071 0.000 1.036 95 V CB -0.488 31.389 31.823 0.090 0.000 0.654 95 V HN 0.307 nan 8.190 nan 0.000 0.451 96 Q N -0.213 119.641 119.800 0.091 0.000 2.226 96 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 96 Q C 2.197 178.247 176.000 0.084 0.000 0.975 96 Q CA 1.537 57.388 55.803 0.080 0.000 0.866 96 Q CB -0.284 28.493 28.738 0.065 0.000 0.915 96 Q HN 0.674 nan 8.270 nan 0.000 0.440 97 A N -0.054 122.836 122.820 0.117 0.000 2.208 97 A HA 0.281 4.601 4.320 -0.000 0.000 0.209 97 A C 1.463 179.126 177.584 0.131 0.000 1.161 97 A CA 0.837 52.973 52.037 0.165 0.000 0.782 97 A CB -0.038 19.108 19.000 0.244 0.000 0.816 97 A HN 0.441 nan 8.150 nan 0.000 0.477 98 G N -2.250 106.569 108.800 0.032 0.000 2.131 98 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 98 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 98 G C -0.135 174.479 174.900 -0.477 0.000 0.990 98 G CA 0.087 45.072 45.100 -0.193 0.000 0.671 98 G HN 0.428 nan 8.290 nan 0.000 0.521 99 F N 1.233 121.223 119.950 0.066 0.000 2.550 99 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 99 F C 1.571 177.333 175.800 -0.064 0.000 1.219 99 F CA -0.315 57.716 58.000 0.051 0.000 1.203 99 F CB 0.916 40.018 39.000 0.171 0.000 1.436 99 F HN 0.235 nan 8.300 nan 0.000 0.541 100 Q N -0.318 119.444 119.800 -0.064 0.000 2.096 100 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 100 Q C 1.220 177.014 176.000 -0.344 0.000 0.982 100 Q CA 1.880 57.490 55.803 -0.322 0.000 0.850 100 Q CB -0.350 28.100 28.738 -0.479 0.000 0.901 100 Q HN 0.484 nan 8.270 nan 0.000 0.422 101 Q N 0.253 119.863 119.800 -0.316 0.000 2.443 101 Q HA -0.121 4.219 4.340 -0.000 0.000 0.213 101 Q C 0.264 175.975 176.000 -0.482 0.000 0.982 101 Q CA 1.550 57.098 55.803 -0.425 0.000 0.894 101 Q CB -0.076 28.354 28.738 -0.513 0.000 0.947 101 Q HN 0.755 nan 8.270 nan 0.000 0.480 102 H N -1.324 117.754 119.070 0.013 0.000 2.510 102 H HA 0.250 4.806 4.556 -0.000 0.000 0.266 102 H C -0.445 174.859 175.328 -0.040 0.000 1.146 102 H CA -0.286 55.769 56.048 0.012 0.000 0.993 102 H CB 0.542 30.323 29.762 0.032 0.000 1.727 102 H HN 0.057 nan 8.280 nan 0.000 0.590 103 S N 1.528 117.188 115.700 -0.067 0.000 2.506 103 S HA -0.034 4.435 4.470 -0.000 0.000 0.291 103 S C 0.546 175.078 174.600 -0.114 0.000 1.230 103 S CA -0.584 57.544 58.200 -0.120 0.000 1.107 103 S CB -0.011 63.028 63.200 -0.269 0.000 0.942 103 S HN 0.577 nan 8.310 nan 0.000 0.502 104 N N 1.257 119.913 118.700 -0.073 0.000 2.815 104 N HA -0.111 4.629 4.740 -0.000 0.000 0.249 104 N C 0.210 175.673 175.510 -0.078 0.000 1.114 104 N CA 1.385 54.381 53.050 -0.090 0.000 0.717 104 N CB -1.609 36.789 38.487 -0.148 0.000 1.074 104 N HN 1.574 nan 8.380 nan 0.000 0.555 105 G N -0.542 108.252 108.800 -0.009 0.000 2.312 105 G HA2 0.144 4.104 3.960 -0.000 0.000 0.347 105 G HA3 0.144 4.104 3.960 -0.000 0.000 0.347 105 G C -0.572 174.400 174.900 0.121 0.000 1.564 105 G CA -0.370 44.752 45.100 0.038 0.000 0.981 105 G HN 0.230 nan 8.290 nan 0.000 0.678 106 M N 2.203 121.867 119.600 0.106 0.000 2.268 106 M HA 0.434 4.914 4.480 -0.000 0.000 0.349 106 M C 1.222 177.695 176.300 0.287 0.000 1.485 106 M CA 0.352 55.725 55.300 0.122 0.000 1.094 106 M CB -0.426 32.182 32.600 0.014 0.000 1.843 106 M HN 1.069 nan 8.290 nan 0.000 0.460 107 L N 3.505 125.026 121.223 0.497 0.000 4.496 107 L HA -0.309 4.031 4.340 -0.000 0.000 0.419 107 L C 1.256 178.353 176.870 0.379 0.000 1.139 107 L CA 0.404 55.492 54.840 0.414 0.000 0.975 107 L CB -2.184 40.113 42.059 0.397 0.000 2.099 107 L HN 0.918 nan 8.230 nan 0.000 0.818 108 A N 0.052 123.053 122.820 0.302 0.000 2.178 108 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 108 A C 2.101 179.723 177.584 0.063 0.000 1.157 108 A CA 1.713 53.871 52.037 0.201 0.000 0.689 108 A CB -0.445 18.505 19.000 -0.084 0.000 0.787 108 A HN 0.616 nan 8.150 nan 0.000 0.465 109 G N -1.718 107.108 108.800 0.042 0.000 2.448 109 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 109 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 109 G C 0.451 175.393 174.900 0.069 0.000 1.135 109 G CA 0.432 45.501 45.100 -0.051 0.000 0.784 109 G HN 0.589 nan 8.290 nan 0.000 0.543 110 W N 2.405 123.687 121.300 -0.030 0.000 2.422 110 W HA 0.556 5.216 4.660 -0.000 0.000 0.349 110 W C 0.850 177.386 176.519 0.030 0.000 1.062 110 W CA -1.668 55.638 57.345 -0.065 0.000 1.497 110 W CB 0.477 29.867 29.460 -0.116 0.000 1.407 110 W HN -0.049 nan 8.180 nan 0.000 0.393 111 K N 3.833 124.158 120.400 -0.124 0.000 2.214 111 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 111 K C 0.293 176.703 176.600 -0.317 0.000 1.049 111 K CA 0.165 56.351 56.287 -0.169 0.000 0.978 111 K CB -0.148 32.225 32.500 -0.212 0.000 0.842 111 K HN -0.001 nan 8.250 nan 0.000 0.474 112 F N 2.596 122.477 119.950 -0.115 0.000 2.608 112 F HA -0.060 4.467 4.527 -0.000 0.000 0.380 112 F C 0.971 176.619 175.800 -0.254 0.000 1.083 112 F CA 0.317 58.255 58.000 -0.103 0.000 1.266 112 F CB -0.031 38.983 39.000 0.022 0.000 1.076 112 F HN 0.055 nan 8.300 nan 0.000 0.574 113 S N 1.232 116.911 115.700 -0.036 0.000 3.682 113 S HA -0.268 4.202 4.470 -0.000 0.000 0.354 113 S C 0.636 174.935 174.600 -0.502 0.000 1.034 113 S CA 1.033 59.135 58.200 -0.163 0.000 1.084 113 S CB -1.167 62.043 63.200 0.015 0.000 0.903 113 S HN 0.882 nan 8.310 nan 0.000 0.470 114 N N -0.964 117.376 118.700 -0.601 0.000 2.731 114 N HA 0.254 4.994 4.740 -0.000 0.000 0.362 114 N C 0.467 175.576 175.510 -0.669 0.000 0.685 114 N CA 0.214 52.731 53.050 -0.888 0.000 1.685 114 N CB -0.681 36.874 38.487 -1.554 0.000 1.054 114 N HN 0.142 nan 8.380 nan 0.000 1.731 115 F N 1.784 121.519 119.950 -0.358 0.000 2.664 115 F HA 0.368 4.895 4.527 -0.000 0.000 0.296 115 F C 0.761 176.463 175.800 -0.165 0.000 1.125 115 F CA 0.491 58.354 58.000 -0.228 0.000 1.444 115 F CB 0.196 39.068 39.000 -0.214 0.000 1.114 115 F HN 0.186 nan 8.300 nan 0.000 0.576 116 K N -1.699 118.698 120.400 -0.005 0.000 2.533 116 K HA 0.271 4.591 4.320 -0.000 0.000 0.284 116 K C -1.457 175.172 176.600 0.048 0.000 1.025 116 K CA -1.032 55.270 56.287 0.025 0.000 0.900 116 K CB 0.891 33.421 32.500 0.051 0.000 1.519 116 K HN -0.371 nan 8.250 nan 0.000 0.432 117 D N 0.887 121.342 120.400 0.091 0.000 2.488 117 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 117 D C 0.537 176.940 176.300 0.171 0.000 1.138 117 D CA 0.732 54.796 54.000 0.107 0.000 0.873 117 D CB 0.930 41.811 40.800 0.135 0.000 1.183 117 D HN 0.653 nan 8.370 nan 0.000 0.458 118 G N 0.039 108.869 108.800 0.049 0.000 2.516 118 G HA2 0.241 4.201 3.960 -0.000 0.000 0.276 118 G HA3 0.241 4.201 3.960 -0.000 0.000 0.276 118 G C 1.169 175.911 174.900 -0.264 0.000 1.390 118 G CA -0.071 44.970 45.100 -0.098 0.000 1.050 118 G HN 0.385 nan 8.290 nan 0.000 0.519 119 V N -3.161 116.366 119.914 -0.646 0.000 3.623 119 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 119 V C 0.831 176.967 176.094 0.069 0.000 1.248 119 V CA 0.315 62.206 62.300 -0.680 0.000 1.156 119 V CB -0.772 30.358 31.823 -1.155 0.000 0.870 119 V HN 0.314 nan 8.190 nan 0.000 0.453 120 F N 2.993 122.937 119.950 -0.009 0.000 2.859 120 F HA 0.732 5.259 4.527 -0.000 0.000 0.315 120 F C 1.120 177.084 175.800 0.272 0.000 1.207 120 F CA -0.644 57.411 58.000 0.091 0.000 1.370 120 F CB -0.606 38.366 39.000 -0.047 0.000 1.314 120 F HN 0.331 nan 8.300 nan 0.000 0.555 121 G N -0.652 108.529 108.800 0.635 0.000 2.680 121 G HA2 0.304 4.264 3.960 -0.000 0.000 0.290 121 G HA3 0.304 4.264 3.960 -0.000 0.000 0.290 121 G C 0.481 175.690 174.900 0.515 0.000 1.355 121 G CA -0.540 44.944 45.100 0.641 0.000 0.903 121 G HN 0.152 nan 8.290 nan 0.000 0.474 122 E N -1.050 119.330 120.200 0.301 0.000 2.209 122 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 122 E C -0.455 175.835 176.600 -0.517 0.000 0.993 122 E CA 1.372 57.619 56.400 -0.254 0.000 0.819 122 E CB -0.033 29.544 29.700 -0.205 0.000 0.745 122 E HN 0.475 nan 8.360 nan 0.000 0.477 123 Y N -1.299 119.076 120.300 0.126 0.000 2.571 123 Y HA 0.367 4.917 4.550 -0.000 0.000 0.341 123 Y C -0.601 175.407 175.900 0.181 0.000 1.076 123 Y CA -1.555 56.561 58.100 0.028 0.000 1.029 123 Y CB 1.447 39.905 38.460 -0.003 0.000 1.308 123 Y HN -0.134 nan 8.280 nan 0.000 0.461 124 F N -1.435 118.672 119.950 0.261 0.000 2.626 124 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 124 F C -1.189 174.778 175.800 0.278 0.000 1.088 124 F CA -1.334 56.806 58.000 0.233 0.000 0.949 124 F CB 1.328 40.392 39.000 0.107 0.000 1.322 124 F HN 0.564 nan 8.300 nan 0.000 0.461 125 H N 0.735 120.093 119.070 0.479 0.000 2.502 125 H HA 0.746 5.302 4.556 -0.000 0.000 0.327 125 H C -1.561 174.046 175.328 0.465 0.000 1.099 125 H CA -0.583 55.667 56.048 0.337 0.000 1.323 125 H CB 1.543 31.441 29.762 0.227 0.000 1.450 125 H HN 0.656 nan 8.280 nan 0.000 0.502 126 V N 6.881 126.763 119.914 -0.052 0.000 2.407 126 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 126 V C -0.341 175.651 176.094 -0.170 0.000 1.018 126 V CA -1.142 61.206 62.300 0.081 0.000 0.842 126 V CB 1.143 33.059 31.823 0.155 0.000 0.996 126 V HN 0.947 nan 8.190 nan 0.000 0.426 127 N N 3.372 122.087 118.700 0.026 0.000 2.520 127 N HA 0.070 4.810 4.740 -0.000 0.000 0.273 127 N C 0.024 175.587 175.510 0.089 0.000 1.155 127 N CA -0.189 52.916 53.050 0.092 0.000 0.967 127 N CB 1.109 39.677 38.487 0.135 0.000 1.092 127 N HN 0.698 nan 8.380 nan 0.000 0.457 128 D N 0.422 120.899 120.400 0.128 0.000 2.812 128 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 128 D C 1.104 177.491 176.300 0.145 0.000 1.162 128 D CA 0.722 54.826 54.000 0.173 0.000 0.740 128 D CB -0.826 40.092 40.800 0.196 0.000 1.000 128 D HN 0.732 nan 8.370 nan 0.000 0.416 129 A N 1.780 124.660 122.820 0.100 0.000 1.903 129 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 129 A C 1.907 179.553 177.584 0.102 0.000 1.191 129 A CA 2.175 54.222 52.037 0.016 0.000 0.638 129 A CB -0.232 18.779 19.000 0.018 0.000 0.823 129 A HN 0.472 nan 8.150 nan 0.000 0.451 130 D N -1.120 119.455 120.400 0.292 0.000 2.221 130 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 130 D C 1.726 178.165 176.300 0.231 0.000 0.982 130 D CA 1.090 55.320 54.000 0.383 0.000 0.857 130 D CB -0.126 40.819 40.800 0.242 0.000 0.934 130 D HN 0.354 nan 8.370 nan 0.000 0.475 131 M N -0.672 119.001 119.600 0.121 0.000 2.414 131 M HA 0.102 4.582 4.480 -0.000 0.000 0.251 131 M C 0.510 176.855 176.300 0.075 0.000 1.116 131 M CA 0.419 55.692 55.300 -0.044 0.000 1.056 131 M CB 0.281 32.801 32.600 -0.134 0.000 1.388 131 M HN -0.101 nan 8.290 nan 0.000 0.487 132 N N 0.185 118.970 118.700 0.142 0.000 2.197 132 N HA 0.358 5.098 4.740 -0.000 0.000 0.228 132 N C -0.306 175.223 175.510 0.032 0.000 1.212 132 N CA 0.157 53.303 53.050 0.160 0.000 0.883 132 N CB 1.898 40.501 38.487 0.194 0.000 1.107 132 N HN 0.249 nan 8.380 nan 0.000 0.519 133 L N 0.093 121.244 121.223 -0.120 0.000 2.309 133 L HA 0.867 5.207 4.340 -0.000 0.000 0.261 133 L C -0.626 176.187 176.870 -0.095 0.000 1.021 133 L CA -1.004 53.643 54.840 -0.321 0.000 0.823 133 L CB 2.164 43.619 42.059 -1.007 0.000 1.366 133 L HN -0.139 nan 8.230 nan 0.000 0.423 134 A N 1.517 124.337 122.820 0.000 0.000 2.486 134 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 134 A C -0.993 176.724 177.584 0.222 0.000 1.048 134 A CA -0.541 51.620 52.037 0.207 0.000 0.696 134 A CB 1.360 20.434 19.000 0.124 0.000 1.278 134 A HN 0.424 nan 8.150 nan 0.000 0.405 135 I N 2.209 122.952 120.570 0.290 0.000 2.618 135 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 135 I C 0.120 176.303 176.117 0.109 0.000 1.146 135 I CA -0.134 61.291 61.300 0.209 0.000 1.425 135 I CB 0.726 38.818 38.000 0.153 0.000 1.383 135 I HN 0.636 nan 8.210 nan 0.000 0.562 136 L N 10.464 131.739 121.223 0.086 0.000 2.313 136 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 136 L C -2.258 174.634 176.870 0.036 0.000 1.092 136 L CA -1.337 53.534 54.840 0.052 0.000 0.831 136 L CB 0.370 42.458 42.059 0.048 0.000 1.159 136 L HN 0.323 nan 8.230 nan 0.000 0.442 137 P HA 0.010 nan 4.420 nan 0.000 0.265 137 P C 0.299 177.603 177.300 0.007 0.000 1.193 137 P CA 0.030 63.131 63.100 0.003 0.000 0.765 137 P CB 0.533 32.221 31.700 -0.019 0.000 0.823 138 K N 2.945 123.349 120.400 0.007 0.000 2.077 138 K HA -0.251 4.069 4.320 -0.000 0.000 0.213 138 K C 0.625 177.229 176.600 0.007 0.000 1.051 138 K CA 2.373 58.665 56.287 0.009 0.000 0.929 138 K CB -0.212 32.292 32.500 0.007 0.000 0.715 138 K HN 0.561 nan 8.250 nan 0.000 0.451 139 D N -0.629 119.772 120.400 0.002 0.000 2.342 139 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 139 D C 0.410 176.712 176.300 0.003 0.000 1.101 139 D CA -0.067 53.935 54.000 0.003 0.000 0.837 139 D CB -0.108 40.693 40.800 0.001 0.000 0.938 139 D HN 0.148 nan 8.370 nan 0.000 0.508 140 M N 1.453 121.055 119.600 0.003 0.000 2.146 140 M HA 0.317 4.797 4.480 -0.000 0.000 0.352 140 M C -2.455 173.851 176.300 0.009 0.000 1.343 140 M CA -1.888 53.414 55.300 0.003 0.000 1.115 140 M CB 0.982 33.583 32.600 0.000 0.000 1.657 140 M HN -0.277 nan 8.290 nan 0.000 0.471 141 P HA -0.001 nan 4.420 nan 0.000 0.263 141 P C 0.422 177.726 177.300 0.008 0.000 1.195 141 P CA 0.085 63.191 63.100 0.010 0.000 0.762 141 P CB 0.487 32.192 31.700 0.008 0.000 0.799 142 L N 2.529 123.757 121.223 0.008 0.000 2.051 142 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 142 L C 1.940 178.809 176.870 -0.003 0.000 1.076 142 L CA 1.837 56.680 54.840 0.005 0.000 0.758 142 L CB -0.778 41.283 42.059 0.003 0.000 0.890 142 L HN 0.397 nan 8.230 nan 0.000 0.433 143 E N 0.277 120.469 120.200 -0.013 0.000 2.085 143 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 143 E C 1.787 178.383 176.600 -0.007 0.000 0.994 143 E CA 1.661 58.050 56.400 -0.018 0.000 0.801 143 E CB -0.468 29.215 29.700 -0.029 0.000 0.743 143 E HN 0.572 nan 8.360 nan 0.000 0.453 144 N N 0.466 119.166 118.700 0.000 0.000 2.106 144 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 144 N C 1.894 177.404 175.510 -0.000 0.000 1.029 144 N CA 0.814 53.869 53.050 0.007 0.000 0.848 144 N CB -0.213 38.284 38.487 0.016 0.000 1.007 144 N HN 0.183 nan 8.380 nan 0.000 0.423 145 A N 1.145 123.966 122.820 0.001 0.000 1.908 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 145 A C 2.394 179.977 177.584 -0.002 0.000 1.181 145 A CA 1.252 53.290 52.037 0.002 0.000 0.627 145 A CB -0.828 18.179 19.000 0.011 0.000 0.818 145 A HN 0.113 nan 8.150 nan 0.000 0.445 146 V N 0.002 119.915 119.914 -0.002 0.000 2.490 146 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 146 V C 2.537 178.618 176.094 -0.021 0.000 1.061 146 V CA 1.813 64.108 62.300 -0.007 0.000 1.064 146 V CB -0.732 31.088 31.823 -0.005 0.000 0.670 146 V HN 0.511 nan 8.190 nan 0.000 0.461 147 M N -0.837 118.749 119.600 -0.023 0.000 2.374 147 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 147 M C 2.099 178.359 176.300 -0.067 0.000 1.067 147 M CA 1.600 56.877 55.300 -0.038 0.000 1.103 147 M CB -0.931 31.653 32.600 -0.027 0.000 1.402 147 M HN 0.331 nan 8.290 nan 0.000 0.444 148 I N 0.255 120.787 120.570 -0.063 0.000 2.252 148 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 148 I C 2.507 178.589 176.117 -0.059 0.000 1.102 148 I CA 1.785 63.033 61.300 -0.086 0.000 1.385 148 I CB -0.899 37.068 38.000 -0.055 0.000 1.064 148 I HN 0.370 nan 8.210 nan 0.000 0.414 149 T N -1.918 112.623 114.554 -0.021 0.000 2.721 149 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 149 T C 1.410 176.123 174.700 0.021 0.000 1.038 149 T CA 2.335 64.444 62.100 0.014 0.000 1.145 149 T CB -0.144 68.737 68.868 0.023 0.000 0.858 149 T HN 0.424 nan 8.240 nan 0.000 0.459 150 D N -1.067 119.330 120.400 -0.005 0.000 2.690 150 D HA 0.189 4.829 4.640 -0.000 0.000 0.235 150 D C 1.988 178.265 176.300 -0.039 0.000 1.327 150 D CA 0.023 54.022 54.000 -0.002 0.000 1.264 150 D CB -0.289 40.552 40.800 0.068 0.000 1.574 150 D HN 0.070 nan 8.370 nan 0.000 0.421 151 M N 0.633 120.204 119.600 -0.047 0.000 2.082 151 M HA -0.123 4.356 4.480 -0.000 0.000 0.258 151 M C 2.407 178.643 176.300 -0.107 0.000 1.071 151 M CA 1.521 56.785 55.300 -0.061 0.000 1.103 151 M CB -1.235 31.331 32.600 -0.056 0.000 1.307 151 M HN 0.273 nan 8.290 nan 0.000 0.409 152 M N -0.770 118.714 119.600 -0.194 0.000 2.067 152 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 152 M C 2.311 178.383 176.300 -0.379 0.000 1.069 152 M CA 2.169 57.214 55.300 -0.426 0.000 1.117 152 M CB -0.326 31.965 32.600 -0.515 0.000 1.334 152 M HN 0.362 nan 8.290 nan 0.000 0.407 153 T N -0.437 114.000 114.554 -0.195 0.000 2.788 153 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 153 T C 1.481 176.208 174.700 0.044 0.000 1.044 153 T CA 2.173 64.233 62.100 -0.066 0.000 1.139 153 T CB -0.275 68.565 68.868 -0.047 0.000 0.867 153 T HN 0.538 nan 8.240 nan 0.000 0.454 154 T N 0.285 114.854 114.554 0.025 0.000 2.732 154 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 154 T C 2.055 176.846 174.700 0.151 0.000 1.040 154 T CA 1.198 63.348 62.100 0.084 0.000 1.145 154 T CB -0.986 67.894 68.868 0.020 0.000 0.866 154 T HN 0.506 nan 8.240 nan 0.000 0.427 155 G N 0.925 109.799 108.800 0.124 0.000 2.446 155 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 155 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 155 G C 1.268 176.355 174.900 0.312 0.000 1.168 155 G CA 0.488 45.695 45.100 0.179 0.000 0.771 155 G HN 0.363 nan 8.290 nan 0.000 0.551 156 F N 0.416 120.386 119.950 0.034 0.000 2.171 156 F HA 0.016 4.543 4.527 0.000 0.000 0.300 156 F C 2.315 178.172 175.800 0.095 0.000 1.090 156 F CA 0.802 58.831 58.000 0.048 0.000 1.293 156 F CB -1.054 37.975 39.000 0.048 0.000 1.013 156 F HN 0.318 nan 8.300 nan 0.000 0.486 157 H N -0.435 118.759 119.070 0.208 0.000 2.421 157 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 157 H C 2.369 177.753 175.328 0.094 0.000 1.087 157 H CA 1.028 57.152 56.048 0.126 0.000 1.330 157 H CB -0.205 29.615 29.762 0.097 0.000 1.388 157 H HN 0.322 nan 8.280 nan 0.000 0.526 158 G N 0.146 108.986 108.800 0.067 0.000 2.421 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 158 G C 1.898 176.780 174.900 -0.031 0.000 1.171 158 G CA 0.796 45.890 45.100 -0.011 0.000 0.775 158 G HN 0.503 nan 8.290 nan 0.000 0.543 159 A N 0.830 123.647 122.820 -0.006 0.000 1.933 159 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 159 A C 2.161 179.717 177.584 -0.046 0.000 1.175 159 A CA 1.916 53.926 52.037 -0.044 0.000 0.628 159 A CB -0.332 18.607 19.000 -0.102 0.000 0.814 159 A HN 0.474 nan 8.150 nan 0.000 0.444 160 E N -0.064 120.118 120.200 -0.030 0.000 2.047 160 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 160 E C 1.904 178.473 176.600 -0.052 0.000 0.987 160 E CA 1.149 57.539 56.400 -0.016 0.000 0.799 160 E CB -0.308 29.428 29.700 0.061 0.000 0.752 160 E HN 0.597 nan 8.360 nan 0.000 0.449 161 L N 0.655 121.794 121.223 -0.140 0.000 2.191 161 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 161 L C 2.462 179.305 176.870 -0.046 0.000 1.103 161 L CA 0.700 55.468 54.840 -0.121 0.000 0.769 161 L CB -0.416 41.515 42.059 -0.213 0.000 0.908 161 L HN 0.153 nan 8.230 nan 0.000 0.438 162 A N -0.852 121.943 122.820 -0.041 0.000 2.121 162 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 162 A C 0.914 178.495 177.584 -0.004 0.000 1.154 162 A CA 0.949 52.977 52.037 -0.015 0.000 0.679 162 A CB -0.422 18.569 19.000 -0.016 0.000 0.795 162 A HN 0.539 nan 8.150 nan 0.000 0.458 163 D N -0.998 119.397 120.400 -0.008 0.000 2.735 163 D HA -0.159 4.481 4.640 -0.000 0.000 0.235 163 D C -0.325 175.973 176.300 -0.003 0.000 1.175 163 D CA 0.500 54.500 54.000 0.001 0.000 0.683 163 D CB -1.783 39.026 40.800 0.015 0.000 1.008 163 D HN 0.529 nan 8.370 nan 0.000 0.416 164 I N 0.670 121.232 120.570 -0.014 0.000 2.692 164 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 164 I C 1.267 177.374 176.117 -0.015 0.000 1.159 164 I CA 0.166 61.456 61.300 -0.017 0.000 1.423 164 I CB 0.699 38.681 38.000 -0.031 0.000 1.380 164 I HN 0.147 nan 8.210 nan 0.000 0.580 165 Q N 4.244 124.037 119.800 -0.012 0.000 2.241 165 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 165 Q C -0.571 175.420 176.000 -0.015 0.000 1.014 165 Q CA -0.662 55.134 55.803 -0.012 0.000 0.885 165 Q CB 1.484 30.218 28.738 -0.007 0.000 1.311 165 Q HN 0.401 nan 8.270 nan 0.000 0.461 166 M N 1.899 121.490 119.600 -0.015 0.000 2.522 166 M HA 0.161 4.641 4.480 -0.000 0.000 0.333 166 M C 0.535 176.826 176.300 -0.014 0.000 1.632 166 M CA 1.078 56.368 55.300 -0.016 0.000 1.293 166 M CB -0.887 31.704 32.600 -0.015 0.000 1.857 166 M HN 0.966 nan 8.290 nan 0.000 0.456 167 G N 2.540 111.331 108.800 -0.016 0.000 2.201 167 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 167 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 167 G C 0.235 175.128 174.900 -0.011 0.000 0.994 167 G CA -0.112 44.980 45.100 -0.013 0.000 0.644 167 G HN 0.585 nan 8.290 nan 0.000 0.508 168 S N 1.133 116.826 115.700 -0.012 0.000 2.558 168 S HA 0.471 4.940 4.470 -0.000 0.000 0.288 168 S C 0.879 175.474 174.600 -0.009 0.000 1.318 168 S CA 0.529 58.724 58.200 -0.009 0.000 1.056 168 S CB 1.076 64.270 63.200 -0.009 0.000 0.853 168 S HN 1.431 nan 8.310 nan 0.000 0.505 169 S N 1.838 117.535 115.700 -0.005 0.000 2.537 169 S HA 0.637 5.107 4.470 -0.000 0.000 0.275 169 S C -0.468 174.131 174.600 -0.003 0.000 1.272 169 S CA -0.776 57.421 58.200 -0.005 0.000 1.050 169 S CB 0.773 63.972 63.200 -0.002 0.000 0.961 169 S HN 0.403 nan 8.310 nan 0.000 0.496 170 V N 2.914 122.824 119.914 -0.005 0.000 2.709 170 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 170 V C -0.604 175.488 176.094 -0.003 0.000 1.062 170 V CA -0.791 61.507 62.300 -0.004 0.000 0.901 170 V CB 2.033 33.851 31.823 -0.008 0.000 1.003 170 V HN 0.839 nan 8.190 nan 0.000 0.425 171 V N 4.626 124.539 119.914 -0.002 0.000 2.448 171 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 171 V C -0.398 175.697 176.094 0.001 0.000 1.025 171 V CA -0.537 61.759 62.300 -0.006 0.000 0.859 171 V CB 2.058 33.873 31.823 -0.013 0.000 0.988 171 V HN 0.626 nan 8.190 nan 0.000 0.431 172 V N 6.742 126.657 119.914 0.002 0.000 2.334 172 V HA 0.447 4.567 4.120 -0.000 0.000 0.281 172 V C 0.008 176.111 176.094 0.015 0.000 1.016 172 V CA -0.381 61.928 62.300 0.015 0.000 0.832 172 V CB 1.422 33.260 31.823 0.024 0.000 0.999 172 V HN 0.666 nan 8.190 nan 0.000 0.439 173 I N 4.832 125.417 120.570 0.025 0.000 2.322 173 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 173 I C 0.905 177.060 176.117 0.063 0.000 1.060 173 I CA 0.226 61.550 61.300 0.040 0.000 1.309 173 I CB 0.811 38.848 38.000 0.061 0.000 1.415 173 I HN 0.866 nan 8.210 nan 0.000 0.492 174 G N 6.735 115.579 108.800 0.074 0.000 3.383 174 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 174 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 174 G C -0.294 174.644 174.900 0.065 0.000 1.104 174 G CA -0.613 44.535 45.100 0.080 0.000 0.957 174 G HN 0.878 nan 8.290 nan 0.000 0.461 175 I N 1.043 121.655 120.570 0.070 0.000 3.801 175 I HA 0.538 4.708 4.170 -0.000 0.000 0.338 175 I C 1.019 177.182 176.117 0.077 0.000 1.513 175 I CA -0.158 61.186 61.300 0.075 0.000 1.197 175 I CB -0.011 38.036 38.000 0.079 0.000 1.300 175 I HN 0.565 nan 8.210 nan 0.000 0.433 176 G N 0.665 109.503 108.800 0.063 0.000 2.535 176 G HA2 0.449 4.409 3.960 -0.000 0.000 0.282 176 G HA3 0.449 4.409 3.960 -0.000 0.000 0.282 176 G C 1.022 175.955 174.900 0.054 0.000 1.350 176 G CA 0.014 45.147 45.100 0.055 0.000 1.039 176 G HN 0.365 nan 8.290 nan 0.000 0.509 177 A N -1.142 121.704 122.820 0.043 0.000 1.881 177 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 177 A C 2.585 180.177 177.584 0.012 0.000 1.215 177 A CA 2.611 54.667 52.037 0.033 0.000 0.648 177 A CB -1.023 17.987 19.000 0.017 0.000 0.832 177 A HN 0.634 nan 8.150 nan 0.000 0.455 178 V N -0.263 119.658 119.914 0.010 0.000 2.295 178 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 178 V C 2.821 178.931 176.094 0.026 0.000 1.049 178 V CA 2.112 64.419 62.300 0.012 0.000 1.024 178 V CB -1.518 30.311 31.823 0.011 0.000 0.648 178 V HN 0.675 nan 8.190 nan 0.000 0.447 179 G N -0.350 108.471 108.800 0.034 0.000 2.422 179 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 179 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 179 G C 1.582 176.510 174.900 0.046 0.000 1.146 179 G CA 0.891 46.017 45.100 0.044 0.000 0.769 179 G HN 0.471 nan 8.290 nan 0.000 0.547 180 L N -0.089 121.162 121.223 0.047 0.000 2.083 180 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 180 L C 3.003 179.797 176.870 -0.126 0.000 1.083 180 L CA 0.724 55.593 54.840 0.048 0.000 0.752 180 L CB -0.310 41.827 42.059 0.130 0.000 0.899 180 L HN 0.155 nan 8.230 nan 0.000 0.433 181 M N -0.540 118.998 119.600 -0.103 0.000 2.319 181 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 181 M C 2.314 178.684 176.300 0.117 0.000 1.068 181 M CA 1.405 56.686 55.300 -0.032 0.000 1.118 181 M CB -1.444 31.151 32.600 -0.008 0.000 1.395 181 M HN 0.285 nan 8.290 nan 0.000 0.435 182 G N 0.300 109.140 108.800 0.067 0.000 2.408 182 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 182 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 182 G C 1.664 176.573 174.900 0.015 0.000 1.150 182 G CA 0.351 45.486 45.100 0.057 0.000 0.776 182 G HN 0.416 nan 8.290 nan 0.000 0.542 183 I N 1.282 121.866 120.570 0.023 0.000 2.202 183 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 183 I C 3.301 179.423 176.117 0.009 0.000 1.091 183 I CA 0.956 62.275 61.300 0.032 0.000 1.368 183 I CB -0.228 37.827 38.000 0.092 0.000 1.058 183 I HN 0.241 nan 8.210 nan 0.000 0.410 184 A N 0.959 123.778 122.820 -0.002 0.000 1.902 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 184 A C 2.429 179.895 177.584 -0.196 0.000 1.181 184 A CA 1.990 54.024 52.037 -0.005 0.000 0.623 184 A CB -1.449 17.543 19.000 -0.013 0.000 0.818 184 A HN 0.468 nan 8.150 nan 0.000 0.443 185 G N -0.624 107.974 108.800 -0.337 0.000 2.418 185 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 185 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 185 G C 1.752 176.438 174.900 -0.357 0.000 1.158 185 G CA 1.442 46.102 45.100 -0.732 0.000 0.771 185 G HN 0.799 nan 8.290 nan 0.000 0.545 186 A N 0.823 123.536 122.820 -0.177 0.000 1.883 186 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 186 A C 2.216 179.739 177.584 -0.102 0.000 1.186 186 A CA 2.202 54.174 52.037 -0.108 0.000 0.624 186 A CB -0.468 18.500 19.000 -0.054 0.000 0.822 186 A HN 0.409 nan 8.150 nan 0.000 0.444 187 K N -0.296 120.048 120.400 -0.093 0.000 2.097 187 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 187 K C 1.507 178.050 176.600 -0.095 0.000 1.049 187 K CA 1.276 57.520 56.287 -0.072 0.000 0.933 187 K CB -0.293 32.179 32.500 -0.046 0.000 0.717 187 K HN 0.476 nan 8.250 nan 0.000 0.442 188 L N 0.805 121.935 121.223 -0.156 0.000 2.622 188 L HA -0.002 4.338 4.340 -0.000 0.000 0.233 188 L C 1.504 178.288 176.870 -0.142 0.000 1.156 188 L CA 0.165 54.907 54.840 -0.163 0.000 0.866 188 L CB 0.005 41.904 42.059 -0.268 0.000 0.980 188 L HN 0.069 nan 8.230 nan 0.000 0.448 189 R N -0.260 120.164 120.500 -0.126 0.000 2.472 189 R HA 0.267 4.607 4.340 -0.000 0.000 0.279 189 R C 1.107 177.372 176.300 -0.058 0.000 0.953 189 R CA 0.570 56.617 56.100 -0.089 0.000 1.088 189 R CB 0.686 30.932 30.300 -0.091 0.000 1.197 189 R HN 0.259 nan 8.270 nan 0.000 0.536 190 G N 0.824 109.591 108.800 -0.056 0.000 2.132 190 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.234 190 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.234 190 G C 0.331 175.210 174.900 -0.034 0.000 0.989 190 G CA 0.124 45.200 45.100 -0.039 0.000 0.676 190 G HN 0.518 nan 8.290 nan 0.000 0.522 191 A N -0.106 122.691 122.820 -0.039 0.000 2.498 191 A HA 0.663 4.983 4.320 -0.000 0.000 0.239 191 A C 1.587 179.156 177.584 -0.024 0.000 1.068 191 A CA 1.405 53.425 52.037 -0.030 0.000 0.766 191 A CB 0.386 19.367 19.000 -0.032 0.000 1.003 191 A HN 1.518 nan 8.150 nan 0.000 0.497 192 G N 0.960 109.749 108.800 -0.018 0.000 2.632 192 G HA2 0.154 4.114 3.960 -0.000 0.000 0.220 192 G HA3 0.154 4.114 3.960 -0.000 0.000 0.220 192 G C 0.771 175.663 174.900 -0.014 0.000 1.439 192 G CA 0.068 45.158 45.100 -0.016 0.000 0.934 192 G HN 0.841 nan 8.290 nan 0.000 0.536 193 R N 0.275 120.769 120.500 -0.011 0.000 2.340 193 R HA 0.470 4.810 4.340 -0.000 0.000 0.300 193 R C -0.962 175.333 176.300 -0.008 0.000 1.069 193 R CA -0.124 55.970 56.100 -0.009 0.000 0.984 193 R CB 0.220 30.516 30.300 -0.007 0.000 1.003 193 R HN 0.221 nan 8.270 nan 0.000 0.459 194 I N 6.783 127.349 120.570 -0.006 0.000 2.439 194 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 194 I C -0.449 175.668 176.117 0.000 0.000 1.023 194 I CA -0.614 60.685 61.300 -0.002 0.000 1.100 194 I CB 1.832 39.833 38.000 0.003 0.000 1.238 194 I HN 0.516 nan 8.210 nan 0.000 0.445 195 I N 5.535 126.102 120.570 -0.005 0.000 2.312 195 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 195 I C 0.775 176.885 176.117 -0.011 0.000 1.008 195 I CA -0.292 61.001 61.300 -0.012 0.000 1.226 195 I CB 1.438 39.423 38.000 -0.024 0.000 1.371 195 I HN 0.600 nan 8.210 nan 0.000 0.468 196 G N 5.665 114.463 108.800 -0.004 0.000 2.348 196 G HA2 0.537 4.497 3.960 -0.000 0.000 0.312 196 G HA3 0.537 4.497 3.960 -0.000 0.000 0.312 196 G C -0.640 174.245 174.900 -0.025 0.000 1.126 196 G CA -0.313 44.789 45.100 0.004 0.000 0.865 196 G HN 0.348 nan 8.290 nan 0.000 0.474 197 V N 1.866 121.759 119.914 -0.035 0.000 2.328 197 V HA 0.876 4.996 4.120 -0.000 0.000 0.278 197 V C 0.683 176.766 176.094 -0.018 0.000 1.021 197 V CA 0.409 62.654 62.300 -0.092 0.000 0.838 197 V CB 0.523 32.241 31.823 -0.174 0.000 0.999 197 V HN 1.277 nan 8.190 nan 0.000 0.447 198 G N 3.034 111.829 108.800 -0.008 0.000 2.328 198 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 198 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 198 G C -0.043 174.891 174.900 0.056 0.000 1.413 198 G CA 0.236 45.374 45.100 0.064 0.000 0.817 198 G HN 0.734 nan 8.290 nan 0.000 0.546 199 S N -1.283 114.461 115.700 0.074 0.000 2.727 199 S HA 0.240 4.710 4.470 -0.000 0.000 0.249 199 S C 0.667 175.296 174.600 0.049 0.000 1.079 199 S CA -0.306 57.930 58.200 0.060 0.000 0.912 199 S CB 0.203 63.447 63.200 0.074 0.000 0.861 199 S HN 0.605 nan 8.310 nan 0.000 0.484 200 R N 2.815 123.346 120.500 0.052 0.000 2.513 200 R HA 0.104 4.444 4.340 -0.000 0.000 0.333 200 R C -1.965 174.359 176.300 0.040 0.000 0.925 200 R CA -0.702 55.425 56.100 0.044 0.000 1.072 200 R CB -0.463 29.865 30.300 0.047 0.000 0.914 200 R HN 0.255 nan 8.270 nan 0.000 0.408 201 P HA -0.250 nan 4.420 nan 0.000 0.217 201 P C 1.342 178.657 177.300 0.024 0.000 1.162 201 P CA 1.097 64.212 63.100 0.025 0.000 0.901 201 P CB 0.063 31.774 31.700 0.018 0.000 0.793 202 I N -1.096 119.489 120.570 0.025 0.000 2.226 202 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 202 I C 1.913 178.052 176.117 0.036 0.000 1.100 202 I CA 1.557 62.869 61.300 0.021 0.000 1.374 202 I CB -0.841 37.173 38.000 0.023 0.000 1.057 202 I HN -0.002 nan 8.210 nan 0.000 0.413 203 C N -1.010 118.321 119.300 0.052 0.000 2.457 203 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 203 C C 2.812 177.849 174.990 0.079 0.000 1.309 203 C CA 0.691 59.754 59.018 0.074 0.000 1.735 203 C CB -0.897 26.887 27.740 0.073 0.000 1.992 203 C HN 0.406 nan 8.230 nan 0.000 0.493 204 V N 1.128 121.076 119.914 0.058 0.000 2.295 204 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 204 V C 2.576 178.703 176.094 0.056 0.000 1.049 204 V CA 1.898 64.230 62.300 0.054 0.000 1.024 204 V CB -0.603 31.242 31.823 0.037 0.000 0.648 204 V HN 0.487 nan 8.190 nan 0.000 0.447 205 E N 0.317 120.541 120.200 0.041 0.000 2.077 205 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 205 E C 2.354 178.984 176.600 0.050 0.000 0.989 205 E CA 1.515 57.935 56.400 0.033 0.000 0.800 205 E CB -0.622 29.079 29.700 0.001 0.000 0.746 205 E HN 0.569 nan 8.360 nan 0.000 0.452 206 A N 1.503 124.354 122.820 0.051 0.000 1.902 206 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 206 A C 2.434 180.135 177.584 0.195 0.000 1.181 206 A CA 2.110 54.190 52.037 0.071 0.000 0.623 206 A CB -0.618 18.465 19.000 0.139 0.000 0.818 206 A HN 0.267 nan 8.150 nan 0.000 0.443 207 A N 0.009 122.947 122.820 0.197 0.000 1.883 207 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 207 A C 2.115 179.795 177.584 0.160 0.000 1.186 207 A CA 1.960 54.122 52.037 0.208 0.000 0.624 207 A CB -0.496 18.582 19.000 0.130 0.000 0.822 207 A HN 0.557 nan 8.150 nan 0.000 0.444 208 K N -1.586 118.878 120.400 0.107 0.000 2.057 208 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 208 K C 1.788 178.423 176.600 0.058 0.000 1.049 208 K CA 1.566 57.895 56.287 0.071 0.000 0.931 208 K CB -0.373 32.161 32.500 0.057 0.000 0.714 208 K HN 0.504 nan 8.250 nan 0.000 0.440 209 F N 0.617 120.513 119.950 -0.090 0.000 2.126 209 F HA -0.236 4.291 4.527 0.000 0.000 0.299 209 F C 1.636 177.333 175.800 -0.171 0.000 1.096 209 F CA 1.461 59.348 58.000 -0.188 0.000 1.255 209 F CB -0.184 38.603 39.000 -0.355 0.000 0.997 209 F HN -0.007 nan 8.300 nan 0.000 0.479 210 Y N 0.090 120.409 120.300 0.032 0.000 2.561 210 Y HA 0.219 4.769 4.550 -0.000 0.000 0.291 210 Y C 2.091 177.940 175.900 -0.084 0.000 1.141 210 Y CA 0.615 58.687 58.100 -0.045 0.000 1.303 210 Y CB -0.184 38.343 38.460 0.113 0.000 1.015 210 Y HN 0.267 nan 8.280 nan 0.000 0.547 211 G N -1.590 107.238 108.800 0.047 0.000 2.613 211 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.199 211 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.199 211 G C 0.193 175.106 174.900 0.022 0.000 0.991 211 G CA -0.455 44.652 45.100 0.011 0.000 0.756 211 G HN 0.440 nan 8.290 nan 0.000 0.515 212 A N 1.458 124.308 122.820 0.050 0.000 2.522 212 A HA 0.529 4.849 4.320 -0.000 0.000 0.256 212 A C 1.661 179.256 177.584 0.018 0.000 1.086 212 A CA 1.676 53.736 52.037 0.037 0.000 0.763 212 A CB 0.101 19.134 19.000 0.054 0.000 1.024 212 A HN 1.298 nan 8.150 nan 0.000 0.502 213 T N -0.271 114.287 114.554 0.007 0.000 3.054 213 T HA 0.165 4.515 4.350 -0.000 0.000 0.259 213 T C 0.066 174.767 174.700 0.001 0.000 1.092 213 T CA 1.142 63.243 62.100 0.001 0.000 1.121 213 T CB -0.261 68.605 68.868 -0.004 0.000 0.912 213 T HN 0.629 nan 8.240 nan 0.000 0.489 214 D N -0.011 120.389 120.400 0.001 0.000 2.756 214 D HA 0.589 5.229 4.640 -0.000 0.000 0.226 214 D C -1.292 175.006 176.300 -0.005 0.000 1.186 214 D CA -0.666 53.332 54.000 -0.004 0.000 0.845 214 D CB 1.792 42.586 40.800 -0.011 0.000 1.610 214 D HN 0.011 nan 8.370 nan 0.000 0.465 215 I N 1.927 122.492 120.570 -0.008 0.000 2.466 215 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 215 I C -0.869 175.228 176.117 -0.032 0.000 1.026 215 I CA -0.477 60.815 61.300 -0.012 0.000 1.078 215 I CB 1.361 39.363 38.000 0.003 0.000 1.249 215 I HN 0.336 nan 8.210 nan 0.000 0.429 216 L N 5.629 126.815 121.223 -0.061 0.000 2.346 216 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 216 L C -0.194 176.600 176.870 -0.126 0.000 1.006 216 L CA -0.621 54.159 54.840 -0.100 0.000 0.817 216 L CB 2.152 44.123 42.059 -0.146 0.000 1.272 216 L HN 0.497 nan 8.230 nan 0.000 0.421 217 N N 0.938 119.579 118.700 -0.100 0.000 2.372 217 N HA 0.217 4.957 4.740 -0.000 0.000 0.285 217 N C 0.272 175.752 175.510 -0.050 0.000 1.008 217 N CA -0.378 52.640 53.050 -0.053 0.000 0.880 217 N CB 1.262 39.754 38.487 0.009 0.000 1.239 217 N HN 0.353 nan 8.380 nan 0.000 0.484 218 Y N 2.346 122.641 120.300 -0.009 0.000 2.207 218 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 218 Y C 1.774 177.675 175.900 0.003 0.000 1.156 218 Y CA 1.395 59.487 58.100 -0.013 0.000 1.182 218 Y CB 0.089 38.542 38.460 -0.011 0.000 0.979 218 Y HN 0.540 nan 8.280 nan 0.000 0.521 219 K N 0.582 121.084 120.400 0.170 0.000 2.442 219 K HA -0.172 4.148 4.320 -0.000 0.000 0.200 219 K C 0.159 176.802 176.600 0.072 0.000 1.045 219 K CA 1.469 57.816 56.287 0.101 0.000 0.937 219 K CB -0.462 32.083 32.500 0.074 0.000 0.757 219 K HN 0.625 nan 8.250 nan 0.000 0.474 220 N N -0.979 117.758 118.700 0.062 0.000 2.588 220 N HA 0.196 4.936 4.740 -0.000 0.000 0.298 220 N C -0.336 175.199 175.510 0.042 0.000 1.718 220 N CA -0.280 52.797 53.050 0.044 0.000 0.888 220 N CB 1.300 39.803 38.487 0.027 0.000 1.389 220 N HN 0.079 nan 8.380 nan 0.000 0.491 221 G N 0.610 109.450 108.800 0.067 0.000 2.317 221 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.445 221 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.445 221 G C -1.813 173.149 174.900 0.103 0.000 1.486 221 G CA -1.112 44.034 45.100 0.077 0.000 0.991 221 G HN 0.454 nan 8.290 nan 0.000 0.660 222 H N 1.203 120.306 119.070 0.054 0.000 2.899 222 H HA 0.416 4.972 4.556 -0.000 0.000 0.303 222 H C 1.880 177.229 175.328 0.034 0.000 1.042 222 H CA 0.417 56.509 56.048 0.073 0.000 1.479 222 H CB 0.605 30.402 29.762 0.058 0.000 1.493 222 H HN 0.592 nan 8.280 nan 0.000 0.534 223 I N 4.450 124.765 120.570 -0.426 0.000 2.181 223 I HA -0.360 3.810 4.170 -0.000 0.000 0.247 223 I C 1.230 177.209 176.117 -0.230 0.000 1.081 223 I CA 1.578 62.657 61.300 -0.369 0.000 1.340 223 I CB 0.001 37.723 38.000 -0.463 0.000 1.036 223 I HN 0.557 nan 8.210 nan 0.000 0.417 224 V N 0.964 120.741 119.914 -0.228 0.000 2.343 224 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 224 V C 2.137 178.277 176.094 0.077 0.000 1.051 224 V CA 2.256 64.572 62.300 0.027 0.000 1.036 224 V CB -0.853 31.099 31.823 0.215 0.000 0.654 224 V HN 0.459 nan 8.190 nan 0.000 0.451 225 D N -0.356 120.130 120.400 0.143 0.000 2.144 225 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 225 D C 2.342 178.666 176.300 0.040 0.000 0.984 225 D CA 1.243 55.302 54.000 0.098 0.000 0.834 225 D CB -0.167 40.706 40.800 0.121 0.000 0.955 225 D HN 0.552 nan 8.370 nan 0.000 0.465 226 Q N 0.310 120.116 119.800 0.008 0.000 2.050 226 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 226 Q C 2.492 178.479 176.000 -0.021 0.000 0.980 226 Q CA 0.829 56.621 55.803 -0.018 0.000 0.840 226 Q CB 0.007 28.712 28.738 -0.055 0.000 0.898 226 Q HN 0.151 nan 8.270 nan 0.000 0.424 227 V N 0.649 120.545 119.914 -0.031 0.000 2.343 227 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 227 V C 2.204 178.296 176.094 -0.003 0.000 1.051 227 V CA 1.590 63.876 62.300 -0.023 0.000 1.036 227 V CB -0.402 31.405 31.823 -0.027 0.000 0.654 227 V HN 0.341 nan 8.190 nan 0.000 0.451 228 M N 0.014 119.621 119.600 0.011 0.000 2.086 228 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 228 M C 2.124 178.432 176.300 0.013 0.000 1.067 228 M CA 1.794 57.105 55.300 0.019 0.000 1.116 228 M CB -0.786 31.833 32.600 0.032 0.000 1.348 228 M HN 0.226 nan 8.290 nan 0.000 0.407 229 K N -0.379 120.028 120.400 0.012 0.000 2.032 229 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 229 K C 1.861 178.463 176.600 0.004 0.000 1.048 229 K CA 1.411 57.704 56.287 0.009 0.000 0.927 229 K CB -0.290 32.216 32.500 0.009 0.000 0.712 229 K HN 0.349 nan 8.250 nan 0.000 0.441 230 L N 0.545 121.767 121.223 -0.001 0.000 2.131 230 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 230 L C 2.138 179.007 176.870 -0.002 0.000 1.092 230 L CA 1.722 56.559 54.840 -0.004 0.000 0.759 230 L CB -0.527 41.526 42.059 -0.010 0.000 0.903 230 L HN 0.427 nan 8.230 nan 0.000 0.435 231 T N -4.462 110.093 114.554 0.000 0.000 3.163 231 T HA 0.085 4.435 4.350 -0.000 0.000 0.252 231 T C 0.759 175.462 174.700 0.004 0.000 1.056 231 T CA 0.068 62.169 62.100 0.002 0.000 0.947 231 T CB -0.379 68.491 68.868 0.004 0.000 1.016 231 T HN 0.352 nan 8.240 nan 0.000 0.554 232 N N 0.881 119.584 118.700 0.005 0.000 2.738 232 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 232 N C 1.075 176.590 175.510 0.009 0.000 1.047 232 N CA 1.141 54.194 53.050 0.006 0.000 0.707 232 N CB -1.497 36.993 38.487 0.004 0.000 0.937 232 N HN 0.928 nan 8.380 nan 0.000 0.545 233 G N -0.761 108.046 108.800 0.012 0.000 2.196 233 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.268 233 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.268 233 G C 0.984 175.893 174.900 0.015 0.000 0.975 233 G CA 1.071 46.180 45.100 0.015 0.000 0.648 233 G HN 0.631 nan 8.290 nan 0.000 0.538 234 K N 0.098 120.505 120.400 0.012 0.000 2.186 234 K HA 0.409 4.729 4.320 -0.000 0.000 0.202 234 K C 1.689 178.298 176.600 0.015 0.000 1.052 234 K CA 0.673 56.967 56.287 0.011 0.000 0.965 234 K CB 0.012 32.517 32.500 0.007 0.000 0.746 234 K HN 1.480 nan 8.250 nan 0.000 0.457 235 G N 0.878 109.687 108.800 0.016 0.000 2.698 235 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 235 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 235 G C -0.543 174.366 174.900 0.014 0.000 1.345 235 G CA -0.480 44.632 45.100 0.019 0.000 0.871 235 G HN 0.282 nan 8.290 nan 0.000 0.540 236 V N -3.024 116.900 119.914 0.017 0.000 2.960 236 V HA 0.794 4.914 4.120 -0.000 0.000 0.315 236 V C 0.881 176.985 176.094 0.018 0.000 1.087 236 V CA 0.259 62.566 62.300 0.013 0.000 0.982 236 V CB 1.976 33.804 31.823 0.008 0.000 1.039 236 V HN 0.717 nan 8.190 nan 0.000 0.437 237 D N 0.971 121.379 120.400 0.013 0.000 2.123 237 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 237 D C 0.561 176.874 176.300 0.021 0.000 0.976 237 D CA 1.406 55.416 54.000 0.016 0.000 0.831 237 D CB 0.235 41.039 40.800 0.008 0.000 0.974 237 D HN 0.468 nan 8.370 nan 0.000 0.469 238 R N -0.133 120.376 120.500 0.016 0.000 2.837 238 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 238 R C -0.816 175.494 176.300 0.016 0.000 0.993 238 R CA -0.854 55.256 56.100 0.017 0.000 0.931 238 R CB 2.437 32.742 30.300 0.008 0.000 1.206 238 R HN -0.215 nan 8.270 nan 0.000 0.474 239 V N 2.940 122.866 119.914 0.020 0.000 2.668 239 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 239 V C -0.303 175.803 176.094 0.020 0.000 1.071 239 V CA -0.667 61.644 62.300 0.019 0.000 0.894 239 V CB 2.319 34.157 31.823 0.025 0.000 1.008 239 V HN 0.565 nan 8.190 nan 0.000 0.425 240 I N 5.178 125.760 120.570 0.019 0.000 2.355 240 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 240 I C -0.126 176.012 176.117 0.035 0.000 0.999 240 I CA -0.334 60.980 61.300 0.024 0.000 1.163 240 I CB 1.638 39.650 38.000 0.019 0.000 1.316 240 I HN 0.489 nan 8.210 nan 0.000 0.454 241 M N 5.793 125.421 119.600 0.046 0.000 2.151 241 M HA 0.312 4.792 4.480 -0.000 0.000 0.349 241 M C 0.764 177.093 176.300 0.050 0.000 1.284 241 M CA 0.017 55.353 55.300 0.060 0.000 1.173 241 M CB 1.237 33.892 32.600 0.091 0.000 1.469 241 M HN 0.775 nan 8.290 nan 0.000 0.439 242 A N 2.769 125.613 122.820 0.041 0.000 2.167 242 A HA 0.620 4.940 4.320 -0.000 0.000 0.208 242 A C 0.877 178.469 177.584 0.014 0.000 1.198 242 A CA 0.473 52.527 52.037 0.030 0.000 0.863 242 A CB 0.459 19.481 19.000 0.037 0.000 0.904 242 A HN 0.777 nan 8.150 nan 0.000 0.484 243 G N -2.686 106.128 108.800 0.024 0.000 2.677 243 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 243 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 243 G C -0.194 174.727 174.900 0.035 0.000 1.435 243 G CA -0.098 45.013 45.100 0.017 0.000 0.826 243 G HN 1.648 nan 8.290 nan 0.000 0.491 244 G N -1.619 107.191 108.800 0.017 0.000 2.462 244 G HA2 0.502 4.462 3.960 -0.000 0.000 0.685 244 G HA3 0.502 4.462 3.960 -0.000 0.000 0.685 244 G C 0.347 175.254 174.900 0.011 0.000 1.295 244 G CA 0.045 45.157 45.100 0.020 0.000 0.941 244 G HN 1.853 nan 8.290 nan 0.000 0.554 245 G N -1.087 107.721 108.800 0.014 0.000 2.588 245 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 245 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 245 G C 1.431 176.405 174.900 0.124 0.000 1.236 245 G CA 0.948 46.076 45.100 0.046 0.000 0.969 245 G HN 1.517 nan 8.290 nan 0.000 0.504 246 S N 0.231 116.007 115.700 0.127 0.000 2.420 246 S HA -0.151 4.319 4.470 -0.000 0.000 0.237 246 S C 2.212 176.822 174.600 0.016 0.000 1.023 246 S CA 1.553 59.789 58.200 0.059 0.000 0.991 246 S CB -0.171 63.008 63.200 -0.035 0.000 0.792 246 S HN 0.816 nan 8.310 nan 0.000 0.488 247 E N 2.098 122.314 120.200 0.026 0.000 2.333 247 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 247 E C 1.688 178.322 176.600 0.055 0.000 1.007 247 E CA 1.584 58.001 56.400 0.028 0.000 0.845 247 E CB -1.200 28.519 29.700 0.031 0.000 0.766 247 E HN 0.684 nan 8.360 nan 0.000 0.507 248 T N -0.458 114.144 114.554 0.079 0.000 2.881 248 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 248 T C 1.944 176.683 174.700 0.065 0.000 1.068 248 T CA 1.059 63.218 62.100 0.099 0.000 1.131 248 T CB -0.400 68.546 68.868 0.129 0.000 0.871 248 T HN 0.144 nan 8.240 nan 0.000 0.479 249 L N 1.645 122.886 121.223 0.029 0.000 2.017 249 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 249 L C 2.766 179.618 176.870 -0.030 0.000 1.073 249 L CA 2.099 56.922 54.840 -0.028 0.000 0.745 249 L CB -1.327 40.666 42.059 -0.110 0.000 0.894 249 L HN 0.362 nan 8.230 nan 0.000 0.432 250 S N -1.174 114.516 115.700 -0.017 0.000 2.359 250 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 250 S C 1.936 176.568 174.600 0.053 0.000 1.035 250 S CA 1.711 59.914 58.200 0.006 0.000 1.018 250 S CB -0.247 62.968 63.200 0.024 0.000 0.876 250 S HN 0.694 nan 8.310 nan 0.000 0.448 251 Q N 0.361 120.207 119.800 0.076 0.000 2.084 251 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 251 Q C 2.557 178.591 176.000 0.056 0.000 0.978 251 Q CA 1.416 57.271 55.803 0.087 0.000 0.844 251 Q CB -0.412 28.368 28.738 0.070 0.000 0.898 251 Q HN 0.684 nan 8.270 nan 0.000 0.426 252 A N 0.675 123.520 122.820 0.042 0.000 1.877 252 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 252 A C 2.389 180.000 177.584 0.044 0.000 1.186 252 A CA 1.508 53.565 52.037 0.035 0.000 0.620 252 A CB -0.833 18.184 19.000 0.027 0.000 0.822 252 A HN 0.209 nan 8.150 nan 0.000 0.443 253 V N 0.147 120.082 119.914 0.036 0.000 2.332 253 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 253 V C 2.742 178.895 176.094 0.099 0.000 1.055 253 V CA 2.363 64.704 62.300 0.068 0.000 1.038 253 V CB -0.833 31.003 31.823 0.023 0.000 0.651 253 V HN 0.565 nan 8.190 nan 0.000 0.450 254 S N 0.607 116.359 115.700 0.086 0.000 2.402 254 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 254 S C 1.851 176.500 174.600 0.081 0.000 1.021 254 S CA 1.979 60.235 58.200 0.094 0.000 0.974 254 S CB -0.274 62.993 63.200 0.112 0.000 0.800 254 S HN 0.800 nan 8.310 nan 0.000 0.484 255 M N -0.093 119.546 119.600 0.066 0.000 2.510 255 M HA 0.334 4.814 4.480 -0.000 0.000 0.256 255 M C 0.616 176.943 176.300 0.045 0.000 1.132 255 M CA 0.267 55.596 55.300 0.048 0.000 1.105 255 M CB -0.013 32.603 32.600 0.026 0.000 1.375 255 M HN 0.000 nan 8.290 nan 0.000 0.477 256 V N 3.063 123.011 119.914 0.057 0.000 2.649 256 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 256 V C 0.014 176.146 176.094 0.063 0.000 1.055 256 V CA -0.567 61.768 62.300 0.057 0.000 1.023 256 V CB 1.121 32.985 31.823 0.068 0.000 0.992 256 V HN 0.384 nan 8.190 nan 0.000 0.480 257 K N 7.315 127.744 120.400 0.049 0.000 2.319 257 K HA 0.278 4.598 4.320 -0.000 0.000 0.265 257 K C -2.369 174.265 176.600 0.056 0.000 1.000 257 K CA -1.219 55.094 56.287 0.044 0.000 0.943 257 K CB 0.215 32.732 32.500 0.028 0.000 0.950 257 K HN 0.538 nan 8.250 nan 0.000 0.485 258 P HA -0.035 nan 4.420 nan 0.000 0.271 258 P C 0.409 177.738 177.300 0.049 0.000 1.226 258 P CA 0.486 63.621 63.100 0.058 0.000 0.765 258 P CB 0.795 32.516 31.700 0.036 0.000 0.835 259 G N 1.974 110.827 108.800 0.088 0.000 2.195 259 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 259 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 259 G C 0.496 175.437 174.900 0.068 0.000 0.990 259 G CA -0.157 44.984 45.100 0.068 0.000 0.639 259 G HN 0.864 nan 8.290 nan 0.000 0.514 260 G N -0.554 108.290 108.800 0.074 0.000 2.588 260 G HA2 0.627 4.587 3.960 -0.000 0.000 0.278 260 G HA3 0.627 4.587 3.960 -0.000 0.000 0.278 260 G C -0.171 174.779 174.900 0.082 0.000 1.307 260 G CA -0.434 44.704 45.100 0.065 0.000 1.016 260 G HN 0.726 nan 8.290 nan 0.000 0.503 261 I N -0.311 120.298 120.570 0.064 0.000 2.545 261 I HA 0.349 4.518 4.170 -0.000 0.000 0.292 261 I C -0.726 175.422 176.117 0.052 0.000 1.040 261 I CA -0.520 60.819 61.300 0.065 0.000 1.068 261 I CB 2.408 40.437 38.000 0.049 0.000 1.251 261 I HN 0.173 nan 8.210 nan 0.000 0.424 262 I N 4.213 124.815 120.570 0.054 0.000 2.362 262 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 262 I C -0.019 176.114 176.117 0.027 0.000 0.994 262 I CA -0.221 61.101 61.300 0.037 0.000 1.158 262 I CB 1.813 39.832 38.000 0.031 0.000 1.315 262 I HN 0.453 nan 8.210 nan 0.000 0.451 263 S N 5.451 121.163 115.700 0.020 0.000 2.474 263 S HA 0.370 4.840 4.470 -0.000 0.000 0.321 263 S C -0.598 174.018 174.600 0.026 0.000 1.080 263 S CA -0.633 57.573 58.200 0.010 0.000 1.106 263 S CB 0.595 63.788 63.200 -0.012 0.000 0.984 263 S HN 0.641 nan 8.310 nan 0.000 0.464 264 N N 4.037 122.760 118.700 0.039 0.000 2.419 264 N HA 0.466 5.206 4.740 -0.000 0.000 0.277 264 N C 0.296 175.856 175.510 0.083 0.000 1.006 264 N CA -0.572 52.523 53.050 0.075 0.000 0.923 264 N CB 0.678 39.227 38.487 0.103 0.000 1.140 264 N HN 0.699 nan 8.380 nan 0.000 0.488 265 I N -0.746 119.871 120.570 0.079 0.000 3.966 265 I HA 0.430 4.600 4.170 -0.000 0.000 0.324 265 I C -0.259 175.895 176.117 0.062 0.000 1.517 265 I CA -0.610 60.742 61.300 0.086 0.000 1.117 265 I CB 0.006 38.056 38.000 0.084 0.000 1.190 265 I HN 0.273 nan 8.210 nan 0.000 0.466 266 N N 2.189 120.910 118.700 0.035 0.000 2.439 266 N HA 0.097 4.837 4.740 -0.000 0.000 0.249 266 N C -1.084 174.362 175.510 -0.107 0.000 1.003 266 N CA -0.416 52.584 53.050 -0.083 0.000 0.942 266 N CB 0.533 38.885 38.487 -0.225 0.000 1.115 266 N HN 0.338 nan 8.380 nan 0.000 0.505 267 Y N 4.379 124.608 120.300 -0.118 0.000 2.680 267 Y HA 0.108 4.658 4.550 -0.000 0.000 0.356 267 Y C -0.217 175.656 175.900 -0.044 0.000 1.122 267 Y CA -0.181 57.897 58.100 -0.037 0.000 1.509 267 Y CB -0.420 38.010 38.460 -0.050 0.000 1.245 267 Y HN 0.534 nan 8.280 nan 0.000 0.513 268 H N 3.412 122.330 119.070 -0.253 0.000 2.848 268 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 268 H C 0.517 175.660 175.328 -0.308 0.000 1.046 268 H CA 0.604 56.532 56.048 -0.200 0.000 1.470 268 H CB 1.008 30.670 29.762 -0.167 0.000 1.483 268 H HN 0.804 nan 8.280 nan 0.000 0.548 269 G N 1.370 110.125 108.800 -0.075 0.000 3.594 269 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 269 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 269 G C -0.119 174.717 174.900 -0.108 0.000 1.576 269 G CA 0.175 45.228 45.100 -0.078 0.000 0.661 269 G HN 0.746 nan 8.290 nan 0.000 0.452 270 S N -0.287 115.375 115.700 -0.063 0.000 6.644 270 S HA 0.396 4.866 4.470 -0.000 0.000 0.093 270 S C 1.061 175.639 174.600 -0.035 0.000 1.396 270 S CA 0.403 58.569 58.200 -0.056 0.000 1.109 270 S CB -0.184 62.976 63.200 -0.066 0.000 1.676 270 S HN 1.439 nan 8.310 nan 0.000 0.577 271 G N 1.596 110.380 108.800 -0.026 0.000 2.343 271 G HA2 0.441 4.401 3.960 -0.000 0.000 0.254 271 G HA3 0.441 4.401 3.960 -0.000 0.000 0.254 271 G C -0.759 174.115 174.900 -0.042 0.000 1.277 271 G CA -0.090 44.992 45.100 -0.029 0.000 0.909 271 G HN 0.520 nan 8.290 nan 0.000 0.502 272 D N 0.594 120.967 120.400 -0.046 0.000 2.400 272 D HA 0.410 5.050 4.640 -0.000 0.000 0.243 272 D C 0.714 176.971 176.300 -0.071 0.000 1.184 272 D CA 0.766 54.733 54.000 -0.056 0.000 0.853 272 D CB 0.413 41.187 40.800 -0.044 0.000 0.944 272 D HN 0.561 nan 8.370 nan 0.000 0.501 273 A N 0.543 123.313 122.820 -0.083 0.000 2.513 273 A HA 0.444 4.764 4.320 -0.000 0.000 0.285 273 A C -1.396 176.114 177.584 -0.123 0.000 1.047 273 A CA -0.742 51.237 52.037 -0.098 0.000 0.864 273 A CB 0.428 19.384 19.000 -0.073 0.000 1.373 273 A HN 0.076 nan 8.150 nan 0.000 0.403 274 L N 2.352 123.471 121.223 -0.173 0.000 2.292 274 L HA 0.617 4.956 4.340 -0.000 0.000 0.284 274 L C -0.350 176.418 176.870 -0.170 0.000 1.065 274 L CA -0.051 54.663 54.840 -0.210 0.000 0.806 274 L CB 1.035 42.899 42.059 -0.326 0.000 1.175 274 L HN 0.629 nan 8.230 nan 0.000 0.431 275 L N 4.493 125.632 121.223 -0.140 0.000 2.317 275 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 275 L C -0.321 176.458 176.870 -0.153 0.000 1.024 275 L CA -0.040 54.723 54.840 -0.128 0.000 0.810 275 L CB 1.510 43.521 42.059 -0.080 0.000 1.240 275 L HN 0.396 nan 8.230 nan 0.000 0.427 276 I N 4.823 125.277 120.570 -0.193 0.000 2.312 276 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 276 I C -1.892 174.160 176.117 -0.108 0.000 1.008 276 I CA -1.736 59.408 61.300 -0.260 0.000 1.226 276 I CB 1.483 39.150 38.000 -0.555 0.000 1.371 276 I HN 0.418 nan 8.210 nan 0.000 0.468 277 P HA 0.103 nan 4.420 nan 0.000 0.269 277 P C 0.547 177.918 177.300 0.119 0.000 1.263 277 P CA -0.153 62.969 63.100 0.036 0.000 0.813 277 P CB 0.866 32.593 31.700 0.045 0.000 0.868 278 R N 2.870 123.443 120.500 0.123 0.000 2.143 278 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 278 R C 1.608 178.010 176.300 0.169 0.000 1.126 278 R CA 2.385 58.595 56.100 0.183 0.000 0.927 278 R CB -0.812 29.558 30.300 0.116 0.000 0.860 278 R HN 0.212 nan 8.270 nan 0.000 0.433 279 V N 0.979 120.956 119.914 0.104 0.000 2.282 279 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 279 V C 2.151 178.304 176.094 0.098 0.000 1.057 279 V CA 2.312 64.659 62.300 0.079 0.000 1.032 279 V CB -0.613 31.241 31.823 0.052 0.000 0.645 279 V HN 0.397 nan 8.190 nan 0.000 0.447 280 E N -1.281 118.991 120.200 0.119 0.000 2.204 280 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 280 E C 1.631 178.356 176.600 0.209 0.000 0.989 280 E CA 0.845 57.324 56.400 0.132 0.000 0.824 280 E CB -0.299 29.471 29.700 0.116 0.000 0.756 280 E HN 0.774 nan 8.360 nan 0.000 0.477 281 W N 0.844 122.152 121.300 0.012 0.000 3.377 281 W HA 0.234 4.894 4.660 0.000 0.000 0.277 281 W C 0.822 177.346 176.519 0.009 0.000 1.311 281 W CA 0.713 58.064 57.345 0.010 0.000 1.703 281 W CB -0.272 29.189 29.460 0.001 0.000 1.095 281 W HN 0.138 nan 8.180 nan 0.000 0.715 282 G N 0.772 109.600 108.800 0.046 0.000 2.249 282 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 282 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 282 G C 0.801 175.626 174.900 -0.124 0.000 1.036 282 G CA 0.002 45.067 45.100 -0.059 0.000 0.824 282 G HN 0.598 nan 8.290 nan 0.000 0.504 283 C N -2.522 116.754 119.300 -0.040 0.000 4.358 283 C HA 0.013 4.473 4.460 -0.000 0.000 0.287 283 C C 2.417 177.282 174.990 -0.209 0.000 1.414 283 C CA 1.439 60.434 59.018 -0.039 0.000 1.949 283 C CB -1.703 26.013 27.740 -0.040 0.000 1.274 283 C HN 2.769 nan 8.230 nan 0.000 0.793 284 G N -1.428 107.007 108.800 -0.609 0.000 2.132 284 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 284 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 284 G C 0.146 174.504 174.900 -0.905 0.000 0.989 284 G CA 0.514 44.796 45.100 -1.363 0.000 0.676 284 G HN 0.592 nan 8.290 nan 0.000 0.522 285 M N -0.571 118.663 119.600 -0.609 0.000 2.340 285 M HA 0.446 4.926 4.480 -0.000 0.000 0.345 285 M C 1.934 178.078 176.300 -0.261 0.000 1.008 285 M CA 0.514 55.584 55.300 -0.383 0.000 0.987 285 M CB 0.384 32.856 32.600 -0.215 0.000 1.598 285 M HN 0.604 nan 8.290 nan 0.000 0.569 286 A N -0.792 121.837 122.820 -0.318 0.000 2.235 286 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 286 A C 0.363 177.970 177.584 0.038 0.000 1.172 286 A CA 0.554 52.529 52.037 -0.102 0.000 0.786 286 A CB -0.874 18.081 19.000 -0.076 0.000 0.804 286 A HN 0.707 nan 8.150 nan 0.000 0.479 287 H N -1.511 117.460 119.070 -0.164 0.000 2.899 287 H HA -0.133 4.423 4.556 -0.000 0.000 0.282 287 H C -0.266 175.073 175.328 0.018 0.000 1.198 287 H CA 1.302 57.311 56.048 -0.066 0.000 1.140 287 H CB -1.626 28.111 29.762 -0.040 0.000 1.317 287 H HN 0.570 nan 8.280 nan 0.000 0.375 288 K N 1.440 121.926 120.400 0.143 0.000 2.231 288 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 288 K C 0.063 176.869 176.600 0.343 0.000 1.105 288 K CA -0.157 56.288 56.287 0.263 0.000 0.931 288 K CB 0.888 33.610 32.500 0.371 0.000 1.296 288 K HN 0.114 nan 8.250 nan 0.000 0.446 289 T N 3.376 118.059 114.554 0.215 0.000 2.919 289 T HA 0.238 4.588 4.350 -0.000 0.000 0.302 289 T C 0.448 175.234 174.700 0.142 0.000 1.031 289 T CA 0.002 62.211 62.100 0.181 0.000 1.127 289 T CB 0.461 69.403 68.868 0.124 0.000 0.952 289 T HN 0.338 nan 8.240 nan 0.000 0.540 290 I N 3.494 124.132 120.570 0.112 0.000 2.410 290 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 290 I C 0.193 176.329 176.117 0.032 0.000 1.009 290 I CA -0.727 60.596 61.300 0.040 0.000 1.111 290 I CB 1.374 39.350 38.000 -0.040 0.000 1.262 290 I HN 0.384 nan 8.210 nan 0.000 0.443 291 K N 3.932 124.350 120.400 0.030 0.000 2.295 291 K HA 0.910 5.230 4.320 -0.000 0.000 0.239 291 K C -0.390 176.228 176.600 0.030 0.000 0.991 291 K CA -1.027 55.281 56.287 0.034 0.000 0.845 291 K CB 2.719 35.239 32.500 0.034 0.000 1.197 291 K HN 0.766 nan 8.250 nan 0.000 0.441 292 G N -0.321 108.510 108.800 0.051 0.000 2.717 292 G HA2 0.551 4.511 3.960 -0.000 0.000 0.300 292 G HA3 0.551 4.511 3.960 -0.000 0.000 0.300 292 G C -1.329 173.652 174.900 0.135 0.000 1.424 292 G CA -0.472 44.673 45.100 0.075 0.000 1.033 292 G HN 0.741 nan 8.290 nan 0.000 0.577 293 G N -0.028 108.887 108.800 0.192 0.000 2.667 293 G HA2 0.620 4.580 3.960 -0.000 0.000 0.294 293 G HA3 0.620 4.580 3.960 -0.000 0.000 0.294 293 G C -1.214 173.872 174.900 0.311 0.000 1.467 293 G CA -0.774 44.508 45.100 0.303 0.000 0.852 293 G HN 1.277 nan 8.290 nan 0.000 0.521 294 L N 1.642 122.999 121.223 0.223 0.000 2.483 294 L HA 0.441 4.781 4.340 -0.000 0.000 0.276 294 L C 1.483 178.322 176.870 -0.052 0.000 1.213 294 L CA -0.676 54.206 54.840 0.071 0.000 0.843 294 L CB 0.235 42.309 42.059 0.024 0.000 1.107 294 L HN 0.906 nan 8.230 nan 0.000 0.487 295 C N 4.023 123.260 119.300 -0.105 0.000 2.657 295 C HA 0.388 4.848 4.460 -0.000 0.000 0.420 295 C C -2.050 172.774 174.990 -0.276 0.000 1.323 295 C CA -1.485 57.403 59.018 -0.216 0.000 1.894 295 C CB -0.574 27.103 27.740 -0.104 0.000 2.681 295 C HN 0.734 nan 8.230 nan 0.000 0.613 296 P HA 0.479 nan 4.420 nan 0.000 0.271 296 P C 0.467 177.731 177.300 -0.060 0.000 1.218 296 P CA 0.716 63.698 63.100 -0.196 0.000 0.780 296 P CB 0.715 32.321 31.700 -0.157 0.000 0.901 297 G N 0.038 108.846 108.800 0.012 0.000 3.257 297 G HA2 0.705 4.665 3.960 -0.000 0.000 0.205 297 G HA3 0.705 4.665 3.960 -0.000 0.000 0.205 297 G C -0.257 174.782 174.900 0.232 0.000 1.234 297 G CA -0.589 44.562 45.100 0.085 0.000 0.918 297 G HN 0.797 nan 8.290 nan 0.000 0.602 298 G N -1.301 107.678 108.800 0.298 0.000 2.781 298 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.683 298 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.683 298 G C 0.765 175.786 174.900 0.201 0.000 1.390 298 G CA 0.641 46.011 45.100 0.450 0.000 0.850 298 G HN 0.871 nan 8.290 nan 0.000 0.557 299 R N -0.080 120.481 120.500 0.102 0.000 2.070 299 R HA -0.044 4.296 4.340 -0.000 0.000 0.233 299 R C 2.781 179.104 176.300 0.039 0.000 1.137 299 R CA 2.240 58.376 56.100 0.061 0.000 0.945 299 R CB -0.388 29.941 30.300 0.048 0.000 0.845 299 R HN 0.724 nan 8.270 nan 0.000 0.430 300 L N 1.281 122.489 121.223 -0.023 0.000 2.012 300 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 300 L C 2.531 179.425 176.870 0.039 0.000 1.073 300 L CA 2.020 56.855 54.840 -0.009 0.000 0.748 300 L CB -0.686 41.340 42.059 -0.055 0.000 0.891 300 L HN 0.147 nan 8.230 nan 0.000 0.431 301 R N 0.149 120.687 120.500 0.063 0.000 2.080 301 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 301 R C 2.166 178.503 176.300 0.061 0.000 1.137 301 R CA 2.035 58.178 56.100 0.073 0.000 0.943 301 R CB -1.169 29.182 30.300 0.085 0.000 0.846 301 R HN 0.492 nan 8.270 nan 0.000 0.431 302 A N 0.555 123.414 122.820 0.065 0.000 1.908 302 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 302 A C 2.059 179.674 177.584 0.052 0.000 1.181 302 A CA 1.864 53.934 52.037 0.055 0.000 0.627 302 A CB -0.567 18.474 19.000 0.069 0.000 0.818 302 A HN 0.589 nan 8.150 nan 0.000 0.445 303 E N -0.755 119.482 120.200 0.061 0.000 2.072 303 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 303 E C 2.129 178.765 176.600 0.060 0.000 0.985 303 E CA 1.382 57.818 56.400 0.059 0.000 0.801 303 E CB -0.273 29.463 29.700 0.060 0.000 0.750 303 E HN 0.665 nan 8.360 nan 0.000 0.452 304 M N 0.512 120.152 119.600 0.067 0.000 2.086 304 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 304 M C 2.338 178.695 176.300 0.095 0.000 1.067 304 M CA 1.368 56.720 55.300 0.087 0.000 1.116 304 M CB -0.236 32.416 32.600 0.088 0.000 1.348 304 M HN 0.120 nan 8.290 nan 0.000 0.407 305 L N -0.702 120.563 121.223 0.069 0.000 2.046 305 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 305 L C 2.712 179.597 176.870 0.026 0.000 1.077 305 L CA 1.262 56.125 54.840 0.038 0.000 0.747 305 L CB -0.795 41.241 42.059 -0.038 0.000 0.896 305 L HN 0.344 nan 8.230 nan 0.000 0.432 306 R N 0.525 121.037 120.500 0.020 0.000 2.096 306 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 306 R C 1.822 178.117 176.300 -0.008 0.000 1.139 306 R CA 2.245 58.347 56.100 0.005 0.000 0.952 306 R CB -0.269 30.038 30.300 0.012 0.000 0.854 306 R HN 0.329 nan 8.270 nan 0.000 0.436 307 D N 0.277 120.688 120.400 0.018 0.000 2.178 307 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 307 D C 1.975 178.328 176.300 0.088 0.000 0.980 307 D CA 1.361 55.362 54.000 0.002 0.000 0.842 307 D CB -0.170 40.713 40.800 0.140 0.000 0.948 307 D HN 0.372 nan 8.370 nan 0.000 0.472 308 M N 0.039 119.730 119.600 0.151 0.000 2.159 308 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 308 M C 2.227 178.615 176.300 0.147 0.000 1.063 308 M CA 0.838 56.261 55.300 0.205 0.000 1.110 308 M CB -0.040 32.696 32.600 0.226 0.000 1.374 308 M HN -0.083 nan 8.290 nan 0.000 0.411 309 V N -0.398 119.558 119.914 0.071 0.000 2.307 309 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 309 V C 2.351 178.448 176.094 0.004 0.000 1.045 309 V CA 1.453 63.781 62.300 0.046 0.000 1.024 309 V CB -0.682 31.149 31.823 0.013 0.000 0.651 309 V HN 0.260 nan 8.190 nan 0.000 0.449 310 V N -1.086 118.771 119.914 -0.095 0.000 2.332 310 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 310 V C 2.005 177.961 176.094 -0.230 0.000 1.055 310 V CA 1.897 64.061 62.300 -0.228 0.000 1.038 310 V CB -0.777 30.785 31.823 -0.434 0.000 0.651 310 V HN 0.597 nan 8.190 nan 0.000 0.450 311 Y N 0.189 120.520 120.300 0.052 0.000 2.470 311 Y HA 0.221 4.771 4.550 0.000 0.000 0.302 311 Y C 1.168 177.102 175.900 0.057 0.000 1.194 311 Y CA -0.651 57.478 58.100 0.049 0.000 1.271 311 Y CB -1.658 36.830 38.460 0.047 0.000 1.092 311 Y HN 0.456 nan 8.280 nan 0.000 0.513 312 N N -0.400 118.394 118.700 0.157 0.000 2.721 312 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 312 N C 0.793 176.393 175.510 0.149 0.000 1.072 312 N CA 0.183 53.316 53.050 0.137 0.000 0.710 312 N CB -0.327 38.230 38.487 0.117 0.000 0.993 312 N HN 0.172 nan 8.380 nan 0.000 0.547 313 R N -0.093 120.511 120.500 0.173 0.000 2.193 313 R HA 0.198 4.538 4.340 -0.000 0.000 0.213 313 R C 0.650 177.061 176.300 0.185 0.000 1.055 313 R CA 0.586 56.784 56.100 0.165 0.000 0.995 313 R CB 0.157 30.569 30.300 0.186 0.000 0.893 313 R HN 0.309 nan 8.270 nan 0.000 0.459 314 V N 0.813 120.855 119.914 0.214 0.000 2.969 314 V HA 0.242 4.362 4.120 -0.000 0.000 0.304 314 V C -1.939 174.317 176.094 0.270 0.000 1.192 314 V CA -1.070 61.395 62.300 0.275 0.000 0.962 314 V CB 2.672 34.701 31.823 0.344 0.000 1.045 314 V HN -0.027 nan 8.190 nan 0.000 0.428 315 D N 4.889 125.523 120.400 0.389 0.000 2.454 315 D HA 0.358 4.998 4.640 -0.000 0.000 0.225 315 D C 0.942 177.484 176.300 0.403 0.000 1.081 315 D CA -0.186 54.025 54.000 0.353 0.000 0.864 315 D CB 1.171 42.215 40.800 0.405 0.000 1.040 315 D HN 0.532 nan 8.370 nan 0.000 0.517 316 L N 2.361 123.727 121.223 0.238 0.000 2.465 316 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 316 L C 2.323 179.281 176.870 0.147 0.000 1.145 316 L CA 0.535 55.488 54.840 0.187 0.000 0.834 316 L CB -0.422 41.679 42.059 0.070 0.000 0.944 316 L HN 0.365 nan 8.230 nan 0.000 0.451 317 S N -0.025 115.734 115.700 0.098 0.000 2.383 317 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 317 S C 1.890 176.482 174.600 -0.013 0.000 1.030 317 S CA 0.969 59.181 58.200 0.020 0.000 1.002 317 S CB -0.244 62.945 63.200 -0.019 0.000 0.829 317 S HN 0.241 nan 8.310 nan 0.000 0.467 318 K N 1.341 121.725 120.400 -0.027 0.000 2.360 318 K HA 0.237 4.557 4.320 -0.000 0.000 0.201 318 K C 1.723 178.357 176.600 0.058 0.000 1.046 318 K CA 0.677 56.900 56.287 -0.107 0.000 0.945 318 K CB -0.574 31.693 32.500 -0.389 0.000 0.750 318 K HN 0.469 nan 8.250 nan 0.000 0.464 319 L N -0.217 121.092 121.223 0.143 0.000 2.209 319 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 319 L C 0.144 177.048 176.870 0.057 0.000 1.094 319 L CA 0.111 55.025 54.840 0.123 0.000 0.790 319 L CB 0.100 42.222 42.059 0.105 0.000 0.932 319 L HN -0.177 nan 8.230 nan 0.000 0.447 320 V N 0.633 120.562 119.914 0.026 0.000 2.372 320 V HA 0.039 4.159 4.120 -0.000 0.000 0.261 320 V C 1.289 177.368 176.094 -0.026 0.000 1.055 320 V CA 0.422 62.723 62.300 0.002 0.000 0.930 320 V CB 0.660 32.472 31.823 -0.018 0.000 1.031 320 V HN 0.379 nan 8.190 nan 0.000 0.479 321 T N 0.630 115.189 114.554 0.009 0.000 3.023 321 T HA 0.163 4.513 4.350 -0.000 0.000 0.249 321 T C 0.453 174.996 174.700 -0.261 0.000 1.050 321 T CA 0.310 62.371 62.100 -0.065 0.000 1.088 321 T CB 0.040 68.943 68.868 0.059 0.000 0.946 321 T HN 0.616 nan 8.240 nan 0.000 0.480 322 H N 0.048 119.020 119.070 -0.163 0.000 2.609 322 H HA 0.729 5.285 4.556 -0.000 0.000 0.344 322 H C -1.352 173.744 175.328 -0.388 0.000 1.040 322 H CA -0.726 55.134 56.048 -0.313 0.000 1.216 322 H CB 2.077 31.648 29.762 -0.317 0.000 1.529 322 H HN 0.030 nan 8.280 nan 0.000 0.519 323 V N 4.380 124.050 119.914 -0.407 0.000 2.483 323 V HA 0.305 4.425 4.120 -0.000 0.000 0.297 323 V C -1.070 174.747 176.094 -0.461 0.000 1.027 323 V CA -0.817 61.279 62.300 -0.340 0.000 0.855 323 V CB 0.609 32.321 31.823 -0.185 0.000 0.995 323 V HN 0.646 nan 8.190 nan 0.000 0.424 324 Y N 2.461 122.658 120.300 -0.171 0.000 2.487 324 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 324 Y C 0.079 175.824 175.900 -0.258 0.000 1.076 324 Y CA -0.838 57.112 58.100 -0.250 0.000 1.115 324 Y CB 1.674 39.939 38.460 -0.326 0.000 1.235 324 Y HN 0.627 nan 8.280 nan 0.000 0.468 325 H N 0.227 119.333 119.070 0.060 0.000 2.505 325 H HA 0.639 5.195 4.556 -0.000 0.000 0.338 325 H C -0.199 175.305 175.328 0.293 0.000 1.057 325 H CA -0.481 55.647 56.048 0.133 0.000 1.202 325 H CB 1.594 31.401 29.762 0.075 0.000 1.466 325 H HN 0.865 nan 8.280 nan 0.000 0.499 326 G N 2.204 111.206 108.800 0.337 0.000 3.363 326 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.685 326 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.685 326 G C 0.052 175.129 174.900 0.295 0.000 1.199 326 G CA -0.706 44.574 45.100 0.299 0.000 0.946 326 G HN 0.491 nan 8.290 nan 0.000 0.558 327 F N 1.598 121.572 119.950 0.040 0.000 2.115 327 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 327 F C 2.286 178.123 175.800 0.062 0.000 1.092 327 F CA 2.479 60.510 58.000 0.050 0.000 1.245 327 F CB 0.057 39.070 39.000 0.021 0.000 0.995 327 F HN 0.572 nan 8.300 nan 0.000 0.481 328 D N -1.240 119.124 120.400 -0.061 0.000 2.228 328 D HA -0.222 4.418 4.640 -0.000 0.000 0.203 328 D C 1.791 177.963 176.300 -0.213 0.000 0.988 328 D CA 1.575 55.435 54.000 -0.233 0.000 0.864 328 D CB -0.673 39.910 40.800 -0.362 0.000 0.928 328 D HN 0.504 nan 8.370 nan 0.000 0.469 329 H N 0.077 119.062 119.070 -0.141 0.000 2.561 329 H HA 0.083 4.639 4.556 -0.000 0.000 0.278 329 H C 2.129 177.184 175.328 -0.455 0.000 1.014 329 H CA -0.056 55.803 56.048 -0.316 0.000 1.211 329 H CB 0.031 29.603 29.762 -0.317 0.000 1.365 329 H HN 0.158 nan 8.280 nan 0.000 0.594 330 I N 0.549 120.887 120.570 -0.386 0.000 2.151 330 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 330 I C 2.552 178.124 176.117 -0.909 0.000 1.080 330 I CA 1.658 62.509 61.300 -0.749 0.000 1.339 330 I CB -0.243 37.085 38.000 -1.121 0.000 1.039 330 I HN 0.431 nan 8.210 nan 0.000 0.409 331 E N 1.175 120.762 120.200 -1.021 0.000 2.038 331 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 331 E C 2.147 178.517 176.600 -0.383 0.000 1.000 331 E CA 1.852 57.737 56.400 -0.859 0.000 0.803 331 E CB -0.128 29.306 29.700 -0.443 0.000 0.750 331 E HN 0.440 nan 8.360 nan 0.000 0.448 332 E N -0.257 119.746 120.200 -0.328 0.000 2.085 332 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 332 E C 1.941 178.374 176.600 -0.278 0.000 0.994 332 E CA 1.144 57.383 56.400 -0.270 0.000 0.801 332 E CB -0.203 29.301 29.700 -0.327 0.000 0.743 332 E HN 0.371 nan 8.360 nan 0.000 0.453 333 A N 0.853 123.455 122.820 -0.364 0.000 1.902 333 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 333 A C 2.110 179.614 177.584 -0.133 0.000 1.181 333 A CA 1.227 53.155 52.037 -0.181 0.000 0.623 333 A CB -0.588 18.329 19.000 -0.138 0.000 0.818 333 A HN 0.372 nan 8.150 nan 0.000 0.443 334 L N -0.183 120.928 121.223 -0.185 0.000 2.056 334 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 334 L C 2.285 179.151 176.870 -0.007 0.000 1.078 334 L CA 1.522 56.330 54.840 -0.053 0.000 0.749 334 L CB -0.510 41.549 42.059 -0.000 0.000 0.901 334 L HN 0.407 nan 8.230 nan 0.000 0.433 335 L N -1.462 119.741 121.223 -0.035 0.000 2.083 335 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 335 L C 2.468 179.298 176.870 -0.066 0.000 1.083 335 L CA 0.839 55.660 54.840 -0.032 0.000 0.752 335 L CB -0.685 41.358 42.059 -0.028 0.000 0.899 335 L HN 0.312 nan 8.230 nan 0.000 0.433 336 L N -0.602 120.576 121.223 -0.075 0.000 2.046 336 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 336 L C 2.472 179.290 176.870 -0.087 0.000 1.077 336 L CA 1.673 56.460 54.840 -0.088 0.000 0.747 336 L CB -0.315 41.680 42.059 -0.107 0.000 0.896 336 L HN 0.187 nan 8.230 nan 0.000 0.432 337 M N -0.687 118.874 119.600 -0.065 0.000 2.213 337 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 337 M C 2.189 178.462 176.300 -0.045 0.000 1.062 337 M CA 1.621 56.895 55.300 -0.043 0.000 1.105 337 M CB -0.394 32.200 32.600 -0.010 0.000 1.385 337 M HN 0.231 nan 8.290 nan 0.000 0.417 338 K N -0.693 119.665 120.400 -0.070 0.000 2.076 338 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 338 K C 1.083 177.606 176.600 -0.129 0.000 1.051 338 K CA 1.497 57.702 56.287 -0.137 0.000 0.949 338 K CB -0.065 32.258 32.500 -0.295 0.000 0.726 338 K HN 0.238 nan 8.250 nan 0.000 0.443 339 D N 1.136 121.472 120.400 -0.108 0.000 2.269 339 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 339 D C -0.236 176.031 176.300 -0.055 0.000 0.963 339 D CA 0.588 54.539 54.000 -0.082 0.000 0.864 339 D CB 0.098 40.857 40.800 -0.068 0.000 0.936 339 D HN 0.147 nan 8.370 nan 0.000 0.505 340 K N 1.099 121.468 120.400 -0.052 0.000 3.689 340 K HA -0.132 4.188 4.320 -0.000 0.000 0.276 340 K C -2.382 174.205 176.600 -0.021 0.000 0.932 340 K CA -0.014 56.253 56.287 -0.034 0.000 0.758 340 K CB -0.908 31.581 32.500 -0.018 0.000 1.500 340 K HN 0.294 nan 8.250 nan 0.000 0.448 341 P HA -0.045 nan 4.420 nan 0.000 0.271 341 P C 0.300 177.612 177.300 0.021 0.000 1.218 341 P CA -0.138 62.961 63.100 -0.000 0.000 0.780 341 P CB 0.931 32.633 31.700 0.003 0.000 0.901 342 K N 1.661 122.078 120.400 0.027 0.000 2.242 342 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 342 K C 0.676 177.305 176.600 0.048 0.000 1.045 342 K CA 2.213 58.520 56.287 0.034 0.000 0.930 342 K CB -1.307 31.210 32.500 0.028 0.000 0.726 342 K HN 0.446 nan 8.250 nan 0.000 0.462 343 D N -0.324 120.120 120.400 0.073 0.000 2.427 343 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 343 D C -0.423 175.991 176.300 0.189 0.000 1.157 343 D CA -0.493 53.566 54.000 0.098 0.000 0.828 343 D CB -0.179 40.668 40.800 0.079 0.000 0.974 343 D HN 0.232 nan 8.370 nan 0.000 0.498 344 L N 0.068 121.374 121.223 0.139 0.000 2.307 344 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 344 L C -0.062 176.853 176.870 0.076 0.000 1.023 344 L CA -0.467 54.447 54.840 0.122 0.000 0.810 344 L CB 1.353 43.380 42.059 -0.052 0.000 1.231 344 L HN -0.043 nan 8.230 nan 0.000 0.423 345 I N 1.855 122.480 120.570 0.092 0.000 3.818 345 I HA 0.272 4.442 4.170 -0.000 0.000 0.242 345 I C 0.190 176.336 176.117 0.048 0.000 1.111 345 I CA -0.346 60.993 61.300 0.066 0.000 1.576 345 I CB 0.264 38.309 38.000 0.076 0.000 1.572 345 I HN 0.425 nan 8.210 nan 0.000 0.450 346 K N 1.161 121.597 120.400 0.060 0.000 2.477 346 K HA 0.739 5.059 4.320 -0.000 0.000 0.255 346 K C -1.417 175.214 176.600 0.052 0.000 0.952 346 K CA -0.606 55.703 56.287 0.036 0.000 0.826 346 K CB 2.940 35.455 32.500 0.024 0.000 1.331 346 K HN 0.186 nan 8.250 nan 0.000 0.437 347 A N 1.558 124.396 122.820 0.030 0.000 2.356 347 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 347 A C -1.040 176.562 177.584 0.031 0.000 1.075 347 A CA -0.659 51.403 52.037 0.042 0.000 0.746 347 A CB 1.287 20.326 19.000 0.065 0.000 1.221 347 A HN 0.313 nan 8.150 nan 0.000 0.443 348 V N 2.522 122.439 119.914 0.004 0.000 2.540 348 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 348 V C -0.463 175.633 176.094 0.004 0.000 1.035 348 V CA -0.554 61.745 62.300 -0.003 0.000 0.873 348 V CB 1.837 33.641 31.823 -0.032 0.000 0.992 348 V HN 0.649 nan 8.190 nan 0.000 0.428 349 V N 6.333 126.262 119.914 0.025 0.000 2.311 349 V HA 0.433 4.552 4.120 -0.000 0.000 0.275 349 V C 0.015 176.112 176.094 0.006 0.000 1.022 349 V CA -0.282 62.044 62.300 0.044 0.000 0.830 349 V CB 1.198 33.041 31.823 0.035 0.000 1.012 349 V HN 0.652 nan 8.190 nan 0.000 0.452 350 I N 6.100 126.606 120.570 -0.107 0.000 2.312 350 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 350 I C 0.120 176.234 176.117 -0.005 0.000 1.031 350 I CA -0.319 60.911 61.300 -0.118 0.000 1.293 350 I CB 1.146 38.949 38.000 -0.327 0.000 1.403 350 I HN 0.408 nan 8.210 nan 0.000 0.484 351 L N 0.000 121.256 121.223 0.055 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 351 L CA 0.000 54.884 54.840 0.073 0.000 0.813 351 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502