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 3m3k_1_C DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.313 176.300 0.022 0.000 0.893 4 R CA 0.000 56.108 56.100 0.013 0.000 0.921 4 R CB 0.000 30.305 30.300 0.009 0.000 0.687 5 T N 4.664 119.230 114.554 0.020 0.000 2.727 5 T HA 0.457 4.809 4.350 0.004 0.000 0.295 5 T C 0.682 175.406 174.700 0.041 0.000 0.915 5 T CA -0.270 61.847 62.100 0.028 0.000 1.066 5 T CB 0.099 68.973 68.868 0.009 0.000 0.891 5 T HN 0.200 nan 8.240 nan 0.000 0.516 6 I N 1.339 121.951 120.570 0.069 0.000 2.519 6 I HA 0.553 4.725 4.170 0.004 0.000 0.287 6 I C -0.196 175.967 176.117 0.077 0.000 1.047 6 I CA -0.810 60.526 61.300 0.060 0.000 1.381 6 I CB 0.778 38.809 38.000 0.052 0.000 1.417 6 I HN 0.154 nan 8.210 nan 0.000 0.540 7 V N 6.894 126.834 119.914 0.044 0.000 2.408 7 V HA 0.199 4.322 4.120 0.004 0.000 0.267 7 V C 0.247 176.359 176.094 0.030 0.000 1.047 7 V CA -0.468 61.855 62.300 0.040 0.000 0.937 7 V CB 1.072 32.906 31.823 0.018 0.000 0.999 7 V HN 0.587 nan 8.190 nan 0.000 0.472 8 V N 4.754 124.700 119.914 0.053 0.000 2.333 8 V HA 0.263 4.386 4.120 0.004 0.000 0.274 8 V C 0.564 176.644 176.094 -0.023 0.000 1.028 8 V CA -0.171 62.137 62.300 0.014 0.000 0.851 8 V CB 1.521 33.373 31.823 0.048 0.000 1.000 8 V HN 0.930 nan 8.190 nan 0.000 0.456 9 T N 4.099 118.622 114.554 -0.051 0.000 2.897 9 T HA 0.538 4.890 4.350 0.004 0.000 0.294 9 T C -0.057 174.578 174.700 -0.109 0.000 1.004 9 T CA 0.291 62.346 62.100 -0.075 0.000 1.106 9 T CB 1.161 69.989 68.868 -0.067 0.000 0.949 9 T HN 0.919 nan 8.240 nan 0.000 0.520 10 T N 3.189 117.652 114.554 -0.153 0.000 2.645 10 T HA 0.656 5.008 4.350 0.004 0.000 0.300 10 T C -1.813 172.741 174.700 -0.244 0.000 1.210 10 T CA -0.682 61.301 62.100 -0.194 0.000 1.034 10 T CB 1.022 69.766 68.868 -0.208 0.000 1.537 10 T HN 0.686 nan 8.240 nan 0.000 0.492 11 I N 1.274 121.678 120.570 -0.277 0.000 2.686 11 I HA 0.547 4.719 4.170 0.004 0.000 0.295 11 I C -1.291 174.677 176.117 -0.248 0.000 1.114 11 I CA -1.245 59.876 61.300 -0.298 0.000 1.038 11 I CB 1.763 39.479 38.000 -0.473 0.000 1.238 11 I HN 0.588 nan 8.210 nan 0.000 0.420 12 L N 6.124 127.224 121.223 -0.204 0.000 2.433 12 L HA 0.322 4.665 4.340 0.004 0.000 0.284 12 L C -0.670 176.158 176.870 -0.071 0.000 1.120 12 L CA 0.337 55.082 54.840 -0.158 0.000 0.879 12 L CB 0.052 42.051 42.059 -0.100 0.000 1.232 12 L HN 0.489 nan 8.230 nan 0.000 0.454 13 E N 2.106 122.281 120.200 -0.042 0.000 2.294 13 E HA 0.297 4.650 4.350 0.004 0.000 0.272 13 E C -1.139 175.473 176.600 0.021 0.000 0.896 13 E CA -0.369 56.067 56.400 0.060 0.000 0.802 13 E CB 1.535 31.326 29.700 0.151 0.000 1.267 13 E HN 0.350 nan 8.360 nan 0.000 0.406 14 S N 5.287 120.920 115.700 -0.112 0.000 2.565 14 S HA 0.323 4.795 4.470 0.004 0.000 0.276 14 S C -1.997 172.042 174.600 -0.936 0.000 1.326 14 S CA -0.946 56.976 58.200 -0.462 0.000 1.045 14 S CB 0.952 63.943 63.200 -0.349 0.000 0.918 14 S HN 0.482 nan 8.310 nan 0.000 0.505 15 P HA 0.256 nan 4.420 nan 0.000 0.257 15 P C -0.276 176.459 177.300 -0.942 0.000 1.737 15 P CA -0.134 62.236 63.100 -1.216 0.000 1.130 15 P CB -0.128 30.761 31.700 -1.352 0.000 1.572 16 Y N -0.263 119.763 120.300 -0.456 0.000 2.176 16 Y HA 0.050 4.605 4.550 0.008 0.000 0.291 16 Y C 1.333 177.027 175.900 -0.343 0.000 1.122 16 Y CA 0.960 58.908 58.100 -0.254 0.000 1.128 16 Y CB -0.104 38.298 38.460 -0.097 0.000 1.005 16 Y HN -0.248 nan 8.280 nan 0.000 0.509 17 V N 1.367 121.189 119.914 -0.153 0.000 2.569 17 V HA 0.397 4.520 4.120 0.004 0.000 0.301 17 V C -0.647 175.310 176.094 -0.229 0.000 1.044 17 V CA -0.883 61.269 62.300 -0.247 0.000 0.874 17 V CB 1.755 33.399 31.823 -0.298 0.000 1.002 17 V HN 0.113 nan 8.190 nan 0.000 0.424 18 M N 3.474 122.960 119.600 -0.189 0.000 2.484 18 M HA 0.551 5.034 4.480 0.004 0.000 0.289 18 M C -1.485 174.820 176.300 0.009 0.000 1.206 18 M CA -0.649 54.602 55.300 -0.082 0.000 0.892 18 M CB 2.963 35.523 32.600 -0.068 0.000 1.712 18 M HN 0.507 nan 8.290 nan 0.000 0.462 19 Y N 1.885 122.198 120.300 0.022 0.000 2.511 19 Y HA 0.122 4.674 4.550 0.003 0.000 0.332 19 Y C 0.546 176.455 175.900 0.014 0.000 1.177 19 Y CA 0.563 58.595 58.100 -0.114 0.000 1.422 19 Y CB 0.471 38.607 38.460 -0.540 0.000 1.271 19 Y HN 0.414 nan 8.280 nan 0.000 0.550 20 K N 2.569 123.110 120.400 0.236 0.000 2.319 20 K HA -0.013 4.310 4.320 0.004 0.000 0.265 20 K C 1.232 178.046 176.600 0.357 0.000 1.000 20 K CA -0.361 56.075 56.287 0.248 0.000 0.943 20 K CB 0.690 33.301 32.500 0.185 0.000 0.950 20 K HN 0.634 nan 8.250 nan 0.000 0.485 21 K N 1.856 122.394 120.400 0.230 0.000 2.103 21 K HA -0.192 4.131 4.320 0.004 0.000 0.207 21 K C 0.308 176.951 176.600 0.072 0.000 1.048 21 K CA 1.788 58.183 56.287 0.180 0.000 0.930 21 K CB 0.016 32.577 32.500 0.101 0.000 0.716 21 K HN 0.501 nan 8.250 nan 0.000 0.444 22 N N 0.619 119.344 118.700 0.040 0.000 2.327 22 N HA -0.005 4.737 4.740 0.004 0.000 0.231 22 N C 0.863 176.313 175.510 -0.100 0.000 1.130 22 N CA -0.250 52.761 53.050 -0.065 0.000 0.845 22 N CB 0.267 38.739 38.487 -0.024 0.000 1.073 22 N HN 0.374 nan 8.380 nan 0.000 0.496 23 H N -0.141 118.939 119.070 0.017 0.000 2.389 23 H HA -0.018 4.540 4.556 0.003 0.000 0.299 23 H C 1.216 176.534 175.328 -0.017 0.000 1.081 23 H CA 1.016 57.074 56.048 0.015 0.000 1.345 23 H CB 0.074 29.907 29.762 0.118 0.000 1.393 23 H HN 0.166 nan 8.280 nan 0.000 0.520 24 E N 0.851 120.693 120.200 -0.596 0.000 2.463 24 E HA -0.133 4.219 4.350 0.004 0.000 0.201 24 E C 1.649 178.176 176.600 -0.122 0.000 1.045 24 E CA 0.423 56.671 56.400 -0.253 0.000 0.872 24 E CB 0.027 29.529 29.700 -0.330 0.000 0.797 24 E HN 0.371 nan 8.360 nan 0.000 0.538 25 Q N -0.305 119.424 119.800 -0.119 0.000 2.201 25 Q HA 0.308 4.650 4.340 0.004 0.000 0.217 25 Q C -0.796 175.182 176.000 -0.036 0.000 0.860 25 Q CA -0.005 55.760 55.803 -0.064 0.000 0.984 25 Q CB 0.073 28.773 28.738 -0.064 0.000 1.095 25 Q HN 0.177 nan 8.270 nan 0.000 0.477 26 L N 0.069 121.280 121.223 -0.020 0.000 2.283 26 L HA 0.624 4.967 4.340 0.004 0.000 0.259 26 L C -0.243 176.616 176.870 -0.018 0.000 1.027 26 L CA -1.118 53.713 54.840 -0.016 0.000 0.828 26 L CB 2.156 44.209 42.059 -0.010 0.000 1.380 26 L HN 0.151 nan 8.230 nan 0.000 0.425 27 E N -0.376 119.805 120.200 -0.032 0.000 2.392 27 E HA 0.694 5.047 4.350 0.004 0.000 0.269 27 E C 0.101 176.668 176.600 -0.055 0.000 0.924 27 E CA -0.369 56.010 56.400 -0.034 0.000 0.784 27 E CB 2.039 31.728 29.700 -0.019 0.000 1.292 27 E HN 0.721 nan 8.360 nan 0.000 0.447 28 G N 2.179 110.953 108.800 -0.044 0.000 2.582 28 G HA2 -0.395 3.567 3.960 0.004 0.000 0.288 28 G HA3 -0.395 3.567 3.960 0.004 0.000 0.288 28 G C 0.469 175.341 174.900 -0.047 0.000 1.247 28 G CA 0.524 45.605 45.100 -0.032 0.000 0.972 28 G HN 0.658 nan 8.290 nan 0.000 0.557 29 N N 1.679 120.365 118.700 -0.023 0.000 2.381 29 N HA -0.029 4.713 4.740 0.004 0.000 0.182 29 N C 2.006 177.519 175.510 0.005 0.000 1.025 29 N CA 1.532 54.614 53.050 0.053 0.000 0.888 29 N CB -0.268 38.203 38.487 -0.027 0.000 0.965 29 N HN 0.691 nan 8.380 nan 0.000 0.438 30 E N 0.853 121.020 120.200 -0.055 0.000 2.267 30 E HA -0.137 4.215 4.350 0.004 0.000 0.197 30 E C 1.568 178.112 176.600 -0.093 0.000 0.998 30 E CA 0.564 56.934 56.400 -0.051 0.000 0.830 30 E CB -0.190 29.485 29.700 -0.042 0.000 0.751 30 E HN 0.470 nan 8.360 nan 0.000 0.491 31 R N -0.217 120.129 120.500 -0.255 0.000 2.189 31 R HA -0.036 4.307 4.340 0.004 0.000 0.223 31 R C 0.291 176.346 176.300 -0.408 0.000 1.092 31 R CA 0.702 56.595 56.100 -0.346 0.000 0.989 31 R CB 0.004 29.933 30.300 -0.619 0.000 0.876 31 R HN 0.123 nan 8.270 nan 0.000 0.457 32 Y N 0.382 120.650 120.300 -0.053 0.000 2.528 32 Y HA 0.315 4.867 4.550 0.003 0.000 0.335 32 Y C 0.203 176.060 175.900 -0.071 0.000 1.093 32 Y CA -1.572 56.447 58.100 -0.135 0.000 1.134 32 Y CB 1.273 39.613 38.460 -0.200 0.000 1.253 32 Y HN 0.000 nan 8.280 nan 0.000 0.478 33 E N -0.076 120.166 120.200 0.070 0.000 2.433 33 E HA 0.824 5.176 4.350 0.004 0.000 0.278 33 E C -0.771 175.584 176.600 -0.408 0.000 0.976 33 E CA -1.179 55.209 56.400 -0.021 0.000 0.793 33 E CB 2.588 32.399 29.700 0.185 0.000 1.311 33 E HN 0.890 nan 8.360 nan 0.000 0.460 34 G N -0.094 108.123 108.800 -0.971 0.000 2.369 34 G HA2 -0.114 3.848 3.960 0.004 0.000 0.307 34 G HA3 -0.114 3.848 3.960 0.004 0.000 0.307 34 G C -0.645 173.349 174.900 -1.511 0.000 1.327 34 G CA -0.309 43.674 45.100 -1.861 0.000 0.963 34 G HN 0.612 nan 8.290 nan 0.000 0.590 35 Y N -0.064 119.356 120.300 -1.467 0.000 2.097 35 Y HA -0.135 4.416 4.550 0.002 0.000 0.282 35 Y C 3.007 178.808 175.900 -0.165 0.000 1.152 35 Y CA 3.165 60.964 58.100 -0.502 0.000 1.136 35 Y CB -0.411 38.070 38.460 0.035 0.000 0.975 35 Y HN 0.552 nan 8.280 nan 0.000 0.498 36 C N -1.078 118.289 119.300 0.112 0.000 2.446 36 C HA -0.069 4.394 4.460 0.004 0.000 0.279 36 C C 2.760 177.685 174.990 -0.109 0.000 1.366 36 C CA 0.780 59.813 59.018 0.026 0.000 1.763 36 C CB -1.117 26.671 27.740 0.081 0.000 1.929 36 C HN 0.502 nan 8.230 nan 0.000 0.509 37 V N 1.225 121.057 119.914 -0.136 0.000 2.307 37 V HA -0.193 3.930 4.120 0.004 0.000 0.245 37 V C 2.127 178.231 176.094 0.017 0.000 1.045 37 V CA 2.194 64.466 62.300 -0.047 0.000 1.024 37 V CB -0.655 31.140 31.823 -0.046 0.000 0.651 37 V HN 0.438 nan 8.190 nan 0.000 0.449 38 D N -0.087 120.303 120.400 -0.017 0.000 2.117 38 D HA -0.145 4.498 4.640 0.004 0.000 0.197 38 D C 1.953 178.261 176.300 0.013 0.000 0.987 38 D CA 1.115 55.160 54.000 0.075 0.000 0.829 38 D CB -0.362 40.526 40.800 0.148 0.000 0.961 38 D HN 0.312 nan 8.370 nan 0.000 0.460 39 L N 1.032 122.148 121.223 -0.178 0.000 2.012 39 L HA -0.108 4.235 4.340 0.004 0.000 0.210 39 L C 2.124 178.883 176.870 -0.186 0.000 1.073 39 L CA 1.953 56.645 54.840 -0.246 0.000 0.748 39 L CB -1.012 40.799 42.059 -0.413 0.000 0.891 39 L HN -0.007 nan 8.230 nan 0.000 0.431 40 A N -1.291 121.416 122.820 -0.188 0.000 1.883 40 A HA -0.328 3.995 4.320 0.004 0.000 0.217 40 A C 2.343 179.718 177.584 -0.349 0.000 1.186 40 A CA 2.049 53.902 52.037 -0.307 0.000 0.624 40 A CB -1.375 17.460 19.000 -0.273 0.000 0.822 40 A HN 0.659 nan 8.150 nan 0.000 0.444 41 Y N 0.781 120.975 120.300 -0.176 0.000 2.128 41 Y HA -0.219 4.334 4.550 0.005 0.000 0.284 41 Y C 2.360 178.243 175.900 -0.029 0.000 1.154 41 Y CA 2.277 60.376 58.100 -0.002 0.000 1.149 41 Y CB -0.118 38.407 38.460 0.109 0.000 0.976 41 Y HN 0.350 nan 8.280 nan 0.000 0.505 42 E N 0.286 120.466 120.200 -0.033 0.000 2.072 42 E HA -0.163 4.189 4.350 0.004 0.000 0.191 42 E C 2.420 179.018 176.600 -0.003 0.000 0.985 42 E CA 1.490 57.869 56.400 -0.035 0.000 0.801 42 E CB -0.375 29.362 29.700 0.062 0.000 0.750 42 E HN 0.599 nan 8.360 nan 0.000 0.452 43 I N 1.246 121.755 120.570 -0.101 0.000 2.142 43 I HA -0.270 3.902 4.170 0.004 0.000 0.240 43 I C 2.542 178.586 176.117 -0.121 0.000 1.078 43 I CA 1.167 62.404 61.300 -0.104 0.000 1.343 43 I CB -0.403 37.496 38.000 -0.169 0.000 1.046 43 I HN -0.001 nan 8.210 nan 0.000 0.405 44 A N 0.784 123.449 122.820 -0.258 0.000 1.940 44 A HA -0.294 4.028 4.320 0.004 0.000 0.219 44 A C 2.374 179.873 177.584 -0.143 0.000 1.176 44 A CA 2.179 54.083 52.037 -0.221 0.000 0.631 44 A CB -0.608 18.194 19.000 -0.329 0.000 0.814 44 A HN 0.430 nan 8.150 nan 0.000 0.446 45 K N -1.271 118.988 120.400 -0.235 0.000 2.057 45 K HA -0.204 4.119 4.320 0.004 0.000 0.207 45 K C 1.900 178.348 176.600 -0.254 0.000 1.049 45 K CA 1.654 57.764 56.287 -0.296 0.000 0.931 45 K CB -0.313 31.905 32.500 -0.470 0.000 0.714 45 K HN 0.695 nan 8.250 nan 0.000 0.440 46 H N -0.712 118.280 119.070 -0.130 0.000 2.448 46 H HA 0.007 4.565 4.556 0.003 0.000 0.292 46 H C 1.922 177.210 175.328 -0.068 0.000 1.035 46 H CA 1.294 57.292 56.048 -0.084 0.000 1.349 46 H CB 0.488 30.207 29.762 -0.073 0.000 1.425 46 H HN 0.049 nan 8.280 nan 0.000 0.539 47 V N 0.611 120.547 119.914 0.037 0.000 3.461 47 V HA -0.047 4.076 4.120 0.004 0.000 0.267 47 V C 0.626 176.712 176.094 -0.013 0.000 1.186 47 V CA 0.353 62.655 62.300 0.003 0.000 1.154 47 V CB -0.592 31.219 31.823 -0.020 0.000 0.802 47 V HN 0.434 nan 8.190 nan 0.000 0.474 48 R N 0.821 121.303 120.500 -0.031 0.000 3.152 48 R HA -0.175 4.167 4.340 0.004 0.000 0.252 48 R C -0.329 175.969 176.300 -0.003 0.000 0.930 48 R CA 0.732 56.815 56.100 -0.029 0.000 0.642 48 R CB -1.671 28.613 30.300 -0.027 0.000 1.205 48 R HN 0.730 nan 8.270 nan 0.000 0.452 49 I N -3.226 117.354 120.570 0.016 0.000 2.934 49 I HA 0.557 4.730 4.170 0.004 0.000 0.306 49 I C -0.245 175.948 176.117 0.126 0.000 1.110 49 I CA -1.386 59.945 61.300 0.052 0.000 1.019 49 I CB 2.324 40.350 38.000 0.044 0.000 1.227 49 I HN -0.099 nan 8.210 nan 0.000 0.434 50 K N 2.773 123.242 120.400 0.115 0.000 2.110 50 K HA 0.561 4.884 4.320 0.004 0.000 0.263 50 K C -1.562 175.153 176.600 0.191 0.000 0.975 50 K CA -0.550 55.812 56.287 0.125 0.000 0.895 50 K CB 1.609 34.130 32.500 0.034 0.000 1.060 50 K HN 0.651 nan 8.250 nan 0.000 0.448 51 Y N -1.147 119.159 120.300 0.010 0.000 2.597 51 Y HA 0.597 5.149 4.550 0.003 0.000 0.340 51 Y C -1.299 174.614 175.900 0.021 0.000 1.097 51 Y CA -1.552 56.552 58.100 0.008 0.000 1.037 51 Y CB 1.262 39.723 38.460 0.002 0.000 1.305 51 Y HN 0.286 nan 8.280 nan 0.000 0.463 52 K N 2.632 123.067 120.400 0.058 0.000 2.413 52 K HA 0.530 4.853 4.320 0.004 0.000 0.257 52 K C -1.660 175.004 176.600 0.107 0.000 0.946 52 K CA -0.572 55.714 56.287 -0.002 0.000 0.823 52 K CB 1.021 33.526 32.500 0.007 0.000 1.109 52 K HN 0.878 nan 8.250 nan 0.000 0.427 53 L N 2.941 124.237 121.223 0.123 0.000 2.410 53 L HA 0.225 4.568 4.340 0.004 0.000 0.273 53 L C 0.040 176.927 176.870 0.027 0.000 1.144 53 L CA -0.161 54.735 54.840 0.093 0.000 0.863 53 L CB 1.117 43.227 42.059 0.084 0.000 1.140 53 L HN 0.615 nan 8.230 nan 0.000 0.463 54 S N 4.937 120.617 115.700 -0.033 0.000 2.659 54 S HA 0.470 4.943 4.470 0.004 0.000 0.312 54 S C -0.312 174.222 174.600 -0.109 0.000 1.114 54 S CA -0.852 57.326 58.200 -0.037 0.000 1.063 54 S CB 0.608 63.802 63.200 -0.009 0.000 0.996 54 S HN 0.330 nan 8.310 nan 0.000 0.478 55 I N 4.737 125.227 120.570 -0.134 0.000 2.533 55 I HA 0.123 4.295 4.170 0.004 0.000 0.284 55 I C 0.980 177.036 176.117 -0.101 0.000 1.109 55 I CA -0.184 61.012 61.300 -0.173 0.000 1.412 55 I CB 0.720 38.618 38.000 -0.169 0.000 1.396 55 I HN 0.490 nan 8.210 nan 0.000 0.543 56 V N 7.885 127.727 119.914 -0.119 0.000 2.644 56 V HA 0.057 4.180 4.120 0.004 0.000 0.305 56 V C 1.620 177.684 176.094 -0.051 0.000 1.053 56 V CA 0.872 63.123 62.300 -0.081 0.000 1.186 56 V CB 1.000 32.759 31.823 -0.106 0.000 0.895 56 V HN 1.032 nan 8.190 nan 0.000 0.490 57 G N 4.967 113.755 108.800 -0.020 0.000 2.446 57 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 57 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 57 G C 0.908 175.808 174.900 -0.000 0.000 1.168 57 G CA 0.968 46.066 45.100 -0.003 0.000 0.771 57 G HN 1.004 nan 8.290 nan 0.000 0.551 58 D N -0.740 119.661 120.400 0.002 0.000 2.340 58 D HA 0.217 4.860 4.640 0.004 0.000 0.220 58 D C 1.745 178.047 176.300 0.002 0.000 1.039 58 D CA 0.711 54.718 54.000 0.011 0.000 0.866 58 D CB -0.623 40.193 40.800 0.027 0.000 0.913 58 D HN 0.565 nan 8.370 nan 0.000 0.523 59 G N 0.005 108.786 108.800 -0.031 0.000 2.153 59 G HA2 -0.270 3.692 3.960 0.004 0.000 0.252 59 G HA3 -0.270 3.692 3.960 0.004 0.000 0.252 59 G C 0.053 174.904 174.900 -0.082 0.000 0.994 59 G CA 0.300 45.365 45.100 -0.059 0.000 0.698 59 G HN 0.384 nan 8.290 nan 0.000 0.521 60 K N -1.107 119.254 120.400 -0.066 0.000 2.208 60 K HA 0.567 4.889 4.320 0.004 0.000 0.247 60 K C 0.688 177.233 176.600 -0.091 0.000 0.953 60 K CA -0.960 55.320 56.287 -0.012 0.000 0.837 60 K CB 1.215 33.764 32.500 0.082 0.000 1.131 60 K HN 0.053 nan 8.250 nan 0.000 0.431 61 Y N 0.601 120.940 120.300 0.065 0.000 2.130 61 Y HA 0.020 4.572 4.550 0.003 0.000 0.287 61 Y C 1.301 177.268 175.900 0.112 0.000 1.124 61 Y CA 1.478 59.616 58.100 0.062 0.000 1.118 61 Y CB 0.320 38.815 38.460 0.058 0.000 0.994 61 Y HN 0.832 nan 8.280 nan 0.000 0.497 62 G N -1.013 107.982 108.800 0.325 0.000 2.350 62 G HA2 0.466 4.429 3.960 0.004 0.000 0.274 62 G HA3 0.466 4.429 3.960 0.004 0.000 0.274 62 G C -1.831 173.310 174.900 0.403 0.000 1.621 62 G CA -0.483 44.826 45.100 0.349 0.000 0.935 62 G HN 0.505 nan 8.290 nan 0.000 0.694 63 A N 2.501 125.490 122.820 0.282 0.000 2.485 63 A HA 0.781 5.104 4.320 0.004 0.000 0.285 63 A C -0.014 177.403 177.584 -0.278 0.000 1.045 63 A CA -0.585 51.453 52.037 0.000 0.000 0.792 63 A CB 1.160 20.168 19.000 0.013 0.000 1.307 63 A HN 1.220 nan 8.150 nan 0.000 0.406 64 R N 2.941 122.916 120.500 -0.875 0.000 2.402 64 R HA 0.037 4.379 4.340 0.004 0.000 0.331 64 R C -0.517 175.483 176.300 -0.500 0.000 1.040 64 R CA -0.101 55.329 56.100 -1.118 0.000 0.980 64 R CB 0.244 29.483 30.300 -1.768 0.000 0.967 64 R HN 0.775 nan 8.270 nan 0.000 0.440 65 D N 5.802 126.008 120.400 -0.324 0.000 2.450 65 D HA -0.000 4.642 4.640 0.004 0.000 0.247 65 D C -1.655 174.546 176.300 -0.164 0.000 1.162 65 D CA -1.526 52.368 54.000 -0.177 0.000 0.879 65 D CB 1.564 42.300 40.800 -0.105 0.000 1.163 65 D HN 0.382 nan 8.370 nan 0.000 0.472 66 P HA -0.025 nan 4.420 nan 0.000 0.226 66 P C 0.850 178.114 177.300 -0.059 0.000 1.153 66 P CA 0.697 63.742 63.100 -0.091 0.000 0.777 66 P CB 0.506 32.170 31.700 -0.061 0.000 0.794 67 E N -0.720 119.449 120.200 -0.051 0.000 2.024 67 E HA -0.071 4.281 4.350 0.004 0.000 0.190 67 E C 1.833 178.415 176.600 -0.031 0.000 0.974 67 E CA 1.815 58.196 56.400 -0.032 0.000 0.810 67 E CB -0.355 29.330 29.700 -0.025 0.000 0.775 67 E HN 0.258 nan 8.360 nan 0.000 0.453 68 T N -1.634 112.897 114.554 -0.038 0.000 3.067 68 T HA 0.056 4.409 4.350 0.004 0.000 0.261 68 T C 0.880 175.567 174.700 -0.021 0.000 1.110 68 T CA 0.580 62.664 62.100 -0.027 0.000 1.113 68 T CB 0.117 68.967 68.868 -0.030 0.000 0.917 68 T HN -0.006 nan 8.240 nan 0.000 0.499 69 K N -0.133 120.234 120.400 -0.056 0.000 3.407 69 K HA -0.107 4.215 4.320 0.004 0.000 0.312 69 K C -0.291 176.290 176.600 -0.032 0.000 1.302 69 K CA 0.616 56.863 56.287 -0.066 0.000 0.931 69 K CB -2.388 30.118 32.500 0.010 0.000 1.257 69 K HN 0.677 nan 8.250 nan 0.000 0.454 70 I N 0.533 121.094 120.570 -0.014 0.000 2.441 70 I HA 0.106 4.279 4.170 0.004 0.000 0.287 70 I C 0.518 176.682 176.117 0.080 0.000 1.049 70 I CA -0.367 61.003 61.300 0.117 0.000 1.381 70 I CB 0.436 38.447 38.000 0.019 0.000 1.409 70 I HN 0.011 nan 8.210 nan 0.000 0.523 71 W N 6.653 128.151 121.300 0.329 0.000 2.316 71 W HA 0.210 4.872 4.660 0.004 0.000 0.311 71 W C 0.557 177.222 176.519 0.244 0.000 1.217 71 W CA -0.178 57.299 57.345 0.220 0.000 1.199 71 W CB 0.562 30.085 29.460 0.104 0.000 1.202 71 W HN 0.534 nan 8.180 nan 0.000 0.528 72 N N 1.845 120.755 118.700 0.349 0.000 2.725 72 N HA 0.758 5.501 4.740 0.004 0.000 0.312 72 N C 0.595 176.248 175.510 0.239 0.000 1.295 72 N CA 0.167 53.363 53.050 0.243 0.000 0.914 72 N CB 0.042 38.609 38.487 0.133 0.000 1.177 72 N HN 0.688 nan 8.380 nan 0.000 0.601 73 G N -0.672 108.216 108.800 0.146 0.000 2.645 73 G HA2 -0.292 3.670 3.960 0.004 0.000 0.246 73 G HA3 -0.292 3.670 3.960 0.004 0.000 0.246 73 G C 0.696 175.637 174.900 0.068 0.000 1.322 73 G CA 0.493 45.648 45.100 0.091 0.000 0.898 73 G HN 0.644 nan 8.290 nan 0.000 0.573 74 M N -0.474 119.132 119.600 0.011 0.000 2.213 74 M HA -0.086 4.396 4.480 0.004 0.000 0.263 74 M C 2.762 179.051 176.300 -0.019 0.000 1.062 74 M CA 1.854 57.140 55.300 -0.023 0.000 1.105 74 M CB -0.499 32.063 32.600 -0.064 0.000 1.385 74 M HN 0.378 nan 8.290 nan 0.000 0.417 75 V N 0.327 120.256 119.914 0.025 0.000 2.295 75 V HA -0.210 3.913 4.120 0.004 0.000 0.246 75 V C 2.602 178.636 176.094 -0.100 0.000 1.049 75 V CA 2.256 64.507 62.300 -0.081 0.000 1.024 75 V CB -1.640 30.167 31.823 -0.027 0.000 0.648 75 V HN 0.619 nan 8.190 nan 0.000 0.447 76 G N -0.469 108.400 108.800 0.115 0.000 2.440 76 G HA2 -0.234 3.728 3.960 0.004 0.000 0.218 76 G HA3 -0.234 3.728 3.960 0.004 0.000 0.218 76 G C 1.457 176.445 174.900 0.145 0.000 1.154 76 G CA 0.718 45.952 45.100 0.224 0.000 0.767 76 G HN 0.475 nan 8.290 nan 0.000 0.552 77 E N 0.455 120.704 120.200 0.081 0.000 2.085 77 E HA -0.086 4.267 4.350 0.004 0.000 0.194 77 E C 2.680 179.267 176.600 -0.022 0.000 0.994 77 E CA 0.613 57.041 56.400 0.047 0.000 0.801 77 E CB -0.375 29.328 29.700 0.004 0.000 0.743 77 E HN 0.469 nan 8.360 nan 0.000 0.453 78 L N 0.046 121.206 121.223 -0.105 0.000 2.044 78 L HA -0.117 4.226 4.340 0.004 0.000 0.205 78 L C 2.567 179.296 176.870 -0.234 0.000 1.075 78 L CA 0.614 55.353 54.840 -0.169 0.000 0.747 78 L CB -0.470 41.448 42.059 -0.235 0.000 0.903 78 L HN -0.022 nan 8.230 nan 0.000 0.435 79 V N -0.972 118.717 119.914 -0.375 0.000 2.407 79 V HA -0.290 3.833 4.120 0.004 0.000 0.248 79 V C 1.773 177.533 176.094 -0.558 0.000 1.055 79 V CA 1.751 63.695 62.300 -0.593 0.000 1.049 79 V CB -0.594 30.668 31.823 -0.936 0.000 0.662 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.057 120.343 120.300 -0.024 0.000 2.468 80 Y HA 0.480 5.032 4.550 0.004 0.000 0.268 80 Y C 1.767 177.659 175.900 -0.013 0.000 1.177 80 Y CA 0.123 58.222 58.100 -0.002 0.000 1.265 80 Y CB -0.107 38.366 38.460 0.023 0.000 1.103 80 Y HN 0.290 nan 8.280 nan 0.000 0.522 81 G N 0.489 109.311 108.800 0.037 0.000 2.132 81 G HA2 -0.297 3.666 3.960 0.004 0.000 0.228 81 G HA3 -0.297 3.666 3.960 0.004 0.000 0.228 81 G C 1.210 176.125 174.900 0.025 0.000 1.000 81 G CA 0.203 45.313 45.100 0.015 0.000 0.693 81 G HN 0.438 nan 8.290 nan 0.000 0.515 82 R N -0.241 120.281 120.500 0.036 0.000 2.280 82 R HA 0.533 4.876 4.340 0.004 0.000 0.195 82 R C 1.068 177.373 176.300 0.009 0.000 0.935 82 R CA 1.022 57.141 56.100 0.032 0.000 1.033 82 R CB 0.510 30.841 30.300 0.052 0.000 0.964 82 R HN 0.720 nan 8.270 nan 0.000 0.489 83 A N 0.349 123.162 122.820 -0.011 0.000 2.449 83 A HA 0.322 4.645 4.320 0.004 0.000 0.302 83 A C -0.806 176.753 177.584 -0.041 0.000 1.048 83 A CA -0.824 51.198 52.037 -0.024 0.000 0.708 83 A CB 1.480 20.459 19.000 -0.035 0.000 1.274 83 A HN -0.033 nan 8.150 nan 0.000 0.410 84 D N 0.463 120.843 120.400 -0.033 0.000 2.354 84 D HA 0.195 4.838 4.640 0.004 0.000 0.209 84 D C 0.125 176.389 176.300 -0.061 0.000 1.015 84 D CA 1.109 55.084 54.000 -0.042 0.000 0.867 84 D CB 0.693 41.480 40.800 -0.021 0.000 0.933 84 D HN 0.501 nan 8.370 nan 0.000 0.520 85 I N -0.223 120.308 120.570 -0.065 0.000 2.739 85 I HA 0.338 4.511 4.170 0.004 0.000 0.287 85 I C -2.090 173.978 176.117 -0.081 0.000 1.558 85 I CA -0.656 60.594 61.300 -0.083 0.000 1.050 85 I CB 1.590 39.544 38.000 -0.078 0.000 1.432 85 I HN -0.192 nan 8.210 nan 0.000 0.432 86 A N 7.066 129.832 122.820 -0.090 0.000 2.260 86 A HA 0.736 5.058 4.320 0.004 0.000 0.314 86 A C -1.153 176.403 177.584 -0.047 0.000 1.257 86 A CA -0.417 51.576 52.037 -0.074 0.000 0.871 86 A CB 1.190 20.144 19.000 -0.076 0.000 1.166 86 A HN 0.431 nan 8.150 nan 0.000 0.522 87 V N 2.383 122.255 119.914 -0.071 0.000 2.304 87 V HA 0.728 4.850 4.120 0.004 0.000 0.278 87 V C 0.311 176.363 176.094 -0.070 0.000 1.018 87 V CA 0.537 62.785 62.300 -0.086 0.000 0.814 87 V CB 0.279 32.008 31.823 -0.157 0.000 1.021 87 V HN 1.401 nan 8.190 nan 0.000 0.440 88 A N 6.619 129.447 122.820 0.012 0.000 2.566 88 A HA 0.825 5.148 4.320 0.004 0.000 0.290 88 A C -3.074 174.485 177.584 -0.042 0.000 1.071 88 A CA -1.042 50.965 52.037 -0.050 0.000 0.658 88 A CB 1.731 20.674 19.000 -0.096 0.000 1.285 88 A HN 0.408 nan 8.150 nan 0.000 0.427 89 P HA 0.291 nan 4.420 nan 0.000 0.230 89 P C -0.871 175.887 177.300 -0.904 0.000 1.791 89 P CA 0.210 62.453 63.100 -1.427 0.000 1.020 89 P CB -0.322 30.174 31.700 -2.007 0.000 1.977 90 L N 2.408 123.476 121.223 -0.259 0.000 2.265 90 L HA 0.353 4.696 4.340 0.004 0.000 0.289 90 L C 0.073 177.040 176.870 0.163 0.000 1.033 90 L CA 0.021 54.928 54.840 0.113 0.000 0.814 90 L CB 1.009 43.248 42.059 0.299 0.000 1.203 90 L HN -0.037 nan 8.230 nan 0.000 0.423 91 T N 6.293 120.907 114.554 0.100 0.000 2.851 91 T HA 0.360 4.713 4.350 0.004 0.000 0.298 91 T C 0.516 175.026 174.700 -0.317 0.000 0.977 91 T CA 0.014 62.118 62.100 0.007 0.000 1.126 91 T CB 0.079 68.932 68.868 -0.025 0.000 0.916 91 T HN 0.394 nan 8.240 nan 0.000 0.529 92 I N 4.501 124.698 120.570 -0.623 0.000 2.505 92 I HA 0.213 4.385 4.170 0.004 0.000 0.287 92 I C 1.123 176.929 176.117 -0.519 0.000 1.104 92 I CA -0.031 60.597 61.300 -1.120 0.000 1.387 92 I CB 0.087 37.557 38.000 -0.884 0.000 1.404 92 I HN 0.699 nan 8.210 nan 0.000 0.528 93 T N 2.707 117.047 114.554 -0.357 0.000 2.901 93 T HA 0.337 4.690 4.350 0.004 0.000 0.293 93 T C 0.474 175.158 174.700 -0.026 0.000 1.084 93 T CA -0.897 61.133 62.100 -0.117 0.000 1.008 93 T CB 1.818 70.677 68.868 -0.015 0.000 1.170 93 T HN 0.355 nan 8.240 nan 0.000 0.509 94 L N 2.444 123.665 121.223 -0.004 0.000 1.989 94 L HA -0.028 4.314 4.340 0.004 0.000 0.211 94 L C 2.709 179.627 176.870 0.080 0.000 1.071 94 L CA 2.642 57.497 54.840 0.025 0.000 0.749 94 L CB -1.006 41.059 42.059 0.010 0.000 0.890 94 L HN 0.794 nan 8.230 nan 0.000 0.431 95 V N -2.443 117.543 119.914 0.121 0.000 2.490 95 V HA -0.222 3.900 4.120 0.004 0.000 0.250 95 V C 2.556 178.802 176.094 0.254 0.000 1.061 95 V CA 1.889 64.323 62.300 0.223 0.000 1.064 95 V CB -1.077 30.918 31.823 0.286 0.000 0.670 95 V HN 0.475 nan 8.190 nan 0.000 0.461 96 R N 0.362 120.979 120.500 0.195 0.000 2.075 96 R HA -0.054 4.288 4.340 0.004 0.000 0.226 96 R C 2.408 178.744 176.300 0.060 0.000 1.114 96 R CA 1.447 57.573 56.100 0.044 0.000 0.972 96 R CB -0.344 30.122 30.300 0.277 0.000 0.869 96 R HN 0.589 nan 8.270 nan 0.000 0.437 97 E N 1.385 121.705 120.200 0.200 0.000 2.265 97 E HA -0.182 4.171 4.350 0.004 0.000 0.196 97 E C 1.222 177.841 176.600 0.032 0.000 0.996 97 E CA 1.232 57.733 56.400 0.168 0.000 0.832 97 E CB 0.116 29.904 29.700 0.147 0.000 0.756 97 E HN 0.323 nan 8.360 nan 0.000 0.491 98 E N -0.831 119.382 120.200 0.022 0.000 2.268 98 E HA -0.116 4.236 4.350 0.004 0.000 0.195 98 E C 1.706 178.267 176.600 -0.064 0.000 0.995 98 E CA 1.231 57.634 56.400 0.005 0.000 0.836 98 E CB 0.303 30.039 29.700 0.060 0.000 0.763 98 E HN 0.392 nan 8.360 nan 0.000 0.491 99 V N -1.945 117.858 119.914 -0.184 0.000 3.539 99 V HA 0.279 4.401 4.120 0.004 0.000 0.262 99 V C 0.636 176.507 176.094 -0.372 0.000 1.381 99 V CA -0.364 61.745 62.300 -0.319 0.000 1.060 99 V CB -0.172 31.295 31.823 -0.593 0.000 0.842 99 V HN 0.125 nan 8.190 nan 0.000 0.445 100 I N -2.612 117.739 120.570 -0.365 0.000 3.174 100 I HA 0.774 4.946 4.170 0.004 0.000 0.313 100 I C -1.518 174.399 176.117 -0.333 0.000 1.155 100 I CA -0.814 60.247 61.300 -0.398 0.000 0.977 100 I CB 2.134 39.797 38.000 -0.563 0.000 1.248 100 I HN -0.202 nan 8.210 nan 0.000 0.453 101 D N 1.751 121.950 120.400 -0.336 0.000 2.181 101 D HA 0.589 5.232 4.640 0.004 0.000 0.248 101 D C -1.319 174.778 176.300 -0.339 0.000 1.020 101 D CA 0.259 54.134 54.000 -0.209 0.000 0.891 101 D CB 1.798 42.521 40.800 -0.128 0.000 1.187 101 D HN 0.318 nan 8.370 nan 0.000 0.443 102 F N 0.276 120.204 119.950 -0.036 0.000 2.532 102 F HA 0.255 4.784 4.527 0.004 0.000 0.321 102 F C 1.029 176.833 175.800 0.006 0.000 1.089 102 F CA -0.897 57.098 58.000 -0.008 0.000 0.926 102 F CB 1.494 40.489 39.000 -0.009 0.000 1.168 102 F HN 0.153 nan 8.300 nan 0.000 0.459 103 S N 2.104 117.944 115.700 0.234 0.000 2.587 103 S HA 0.246 4.719 4.470 0.004 0.000 0.260 103 S C 0.049 174.744 174.600 0.160 0.000 1.353 103 S CA -0.990 57.309 58.200 0.164 0.000 0.995 103 S CB 0.422 63.726 63.200 0.174 0.000 0.912 103 S HN 0.405 nan 8.310 nan 0.000 0.568 104 K N 1.421 121.880 120.400 0.099 0.000 2.494 104 K HA 0.191 4.514 4.320 0.004 0.000 0.273 104 K C -2.468 174.177 176.600 0.075 0.000 0.970 104 K CA -1.481 54.841 56.287 0.059 0.000 0.963 104 K CB -0.781 31.742 32.500 0.038 0.000 0.913 104 K HN 0.480 nan 8.250 nan 0.000 0.502 105 P HA -0.027 nan 4.420 nan 0.000 0.265 105 P C 0.206 177.511 177.300 0.009 0.000 1.193 105 P CA 0.163 63.207 63.100 -0.092 0.000 0.765 105 P CB 0.070 31.662 31.700 -0.181 0.000 0.823 106 F N 0.907 120.915 119.950 0.096 0.000 2.749 106 F HA 0.514 5.043 4.527 0.003 0.000 0.300 106 F C 0.421 176.299 175.800 0.130 0.000 1.103 106 F CA -0.231 57.851 58.000 0.136 0.000 1.342 106 F CB 0.131 39.259 39.000 0.214 0.000 1.098 106 F HN 0.102 nan 8.300 nan 0.000 0.586 107 M N 0.674 120.066 119.600 -0.346 0.000 2.365 107 M HA 0.486 4.969 4.480 0.004 0.000 0.287 107 M C -1.512 174.514 176.300 -0.457 0.000 1.154 107 M CA -0.352 54.767 55.300 -0.302 0.000 0.941 107 M CB 2.107 34.546 32.600 -0.269 0.000 1.704 107 M HN -0.075 nan 8.290 nan 0.000 0.479 108 S N 5.179 120.668 115.700 -0.350 0.000 2.565 108 S HA 0.905 5.378 4.470 0.004 0.000 0.290 108 S C -0.962 173.394 174.600 -0.407 0.000 1.150 108 S CA -0.841 57.143 58.200 -0.360 0.000 1.058 108 S CB 1.505 64.568 63.200 -0.229 0.000 1.032 108 S HN 0.610 nan 8.310 nan 0.000 0.510 109 L N -1.004 119.963 121.223 -0.427 0.000 2.933 109 L HA 1.015 5.357 4.340 0.004 0.000 0.271 109 L C -0.467 176.217 176.870 -0.309 0.000 1.071 109 L CA -0.767 53.852 54.840 -0.368 0.000 0.938 109 L CB 0.930 42.697 42.059 -0.486 0.000 1.534 109 L HN 0.811 nan 8.230 nan 0.000 0.396 110 G N -0.196 108.453 108.800 -0.251 0.000 2.692 110 G HA2 0.623 4.586 3.960 0.004 0.000 0.291 110 G HA3 0.623 4.586 3.960 0.004 0.000 0.291 110 G C -1.177 173.569 174.900 -0.257 0.000 1.423 110 G CA -0.850 44.090 45.100 -0.268 0.000 0.843 110 G HN 0.632 nan 8.290 nan 0.000 0.486 111 I N 1.676 122.028 120.570 -0.364 0.000 2.683 111 I HA 0.259 4.431 4.170 0.004 0.000 0.286 111 I C 0.889 176.873 176.117 -0.221 0.000 1.175 111 I CA 0.462 61.561 61.300 -0.336 0.000 1.429 111 I CB 0.897 38.548 38.000 -0.582 0.000 1.371 111 I HN 0.567 nan 8.210 nan 0.000 0.569 112 S N 6.347 121.972 115.700 -0.125 0.000 2.661 112 S HA 0.727 5.200 4.470 0.004 0.000 0.285 112 S C -0.730 173.844 174.600 -0.043 0.000 1.138 112 S CA -0.986 57.174 58.200 -0.067 0.000 0.855 112 S CB 1.897 65.083 63.200 -0.023 0.000 1.136 112 S HN 0.399 nan 8.310 nan 0.000 0.484 113 I N 1.580 122.137 120.570 -0.022 0.000 2.354 113 I HA 0.399 4.571 4.170 0.004 0.000 0.292 113 I C -0.268 175.863 176.117 0.023 0.000 0.989 113 I CA -0.517 60.769 61.300 -0.023 0.000 1.188 113 I CB 1.704 39.677 38.000 -0.046 0.000 1.342 113 I HN 0.642 nan 8.210 nan 0.000 0.457 114 M N 8.575 128.212 119.600 0.063 0.000 2.205 114 M HA 0.621 5.104 4.480 0.004 0.000 0.344 114 M C -1.111 175.243 176.300 0.089 0.000 1.085 114 M CA -0.481 54.888 55.300 0.114 0.000 1.001 114 M CB 1.169 33.900 32.600 0.217 0.000 1.626 114 M HN 0.612 nan 8.290 nan 0.000 0.442 115 I N 0.941 121.553 120.570 0.070 0.000 2.846 115 I HA 0.595 4.768 4.170 0.004 0.000 0.307 115 I C -0.866 175.295 176.117 0.073 0.000 1.053 115 I CA -1.191 60.144 61.300 0.058 0.000 1.050 115 I CB 1.835 39.853 38.000 0.029 0.000 1.239 115 I HN 0.689 nan 8.210 nan 0.000 0.439 116 K N 2.829 123.275 120.400 0.077 0.000 2.326 116 K HA 0.198 4.521 4.320 0.004 0.000 0.275 116 K C -0.309 176.321 176.600 0.051 0.000 1.018 116 K CA -0.291 56.037 56.287 0.069 0.000 0.962 116 K CB 0.658 33.202 32.500 0.073 0.000 0.953 116 K HN 0.553 nan 8.250 nan 0.000 0.475 117 K N 1.754 122.181 120.400 0.045 0.000 2.511 117 K HA -0.063 4.259 4.320 0.004 0.000 0.280 117 K C 0.790 177.409 176.600 0.031 0.000 1.008 117 K CA 1.203 57.511 56.287 0.035 0.000 1.050 117 K CB 0.260 32.779 32.500 0.032 0.000 0.889 117 K HN 0.955 nan 8.250 nan 0.000 0.484 118 G N 2.143 110.958 108.800 0.025 0.000 2.195 118 G HA2 -0.249 3.714 3.960 0.004 0.000 0.246 118 G HA3 -0.249 3.714 3.960 0.004 0.000 0.246 118 G C 0.203 175.115 174.900 0.021 0.000 0.984 118 G CA 0.055 45.168 45.100 0.021 0.000 0.633 118 G HN 0.586 nan 8.290 nan 0.000 0.525 119 T N 3.075 117.643 114.554 0.024 0.000 2.888 119 T HA 0.428 4.781 4.350 0.004 0.000 0.301 119 T C -1.781 172.925 174.700 0.011 0.000 1.001 119 T CA 0.038 62.151 62.100 0.021 0.000 1.147 119 T CB 1.412 70.295 68.868 0.025 0.000 0.931 119 T HN 0.082 nan 8.240 nan 0.000 0.541 120 P HA 0.255 nan 4.420 nan 0.000 0.238 120 P C -0.751 176.543 177.300 -0.009 0.000 1.714 120 P CA 0.031 63.132 63.100 0.001 0.000 0.908 120 P CB -0.275 31.426 31.700 0.002 0.000 1.893 121 I N 0.838 121.400 120.570 -0.013 0.000 2.498 121 I HA 0.226 4.399 4.170 0.004 0.000 0.290 121 I C 0.924 177.028 176.117 -0.022 0.000 1.032 121 I CA -0.533 60.750 61.300 -0.029 0.000 1.073 121 I CB 2.282 40.254 38.000 -0.047 0.000 1.251 121 I HN 0.045 nan 8.210 nan 0.000 0.426 122 E N 2.867 123.053 120.200 -0.024 0.000 2.641 122 E HA 0.147 4.500 4.350 0.004 0.000 0.224 122 E C -0.168 176.423 176.600 -0.016 0.000 0.951 122 E CA 0.018 56.409 56.400 -0.015 0.000 1.102 122 E CB 1.122 30.817 29.700 -0.009 0.000 1.091 122 E HN 0.692 nan 8.360 nan 0.000 0.507 123 S N -1.349 114.335 115.700 -0.026 0.000 2.595 123 S HA 0.541 5.014 4.470 0.004 0.000 0.270 123 S C 0.633 175.215 174.600 -0.030 0.000 1.145 123 S CA -0.343 57.849 58.200 -0.014 0.000 0.825 123 S CB 1.175 64.374 63.200 -0.002 0.000 1.107 123 S HN -0.032 nan 8.310 nan 0.000 0.461 124 A N 0.990 123.823 122.820 0.021 0.000 1.908 124 A HA -0.052 4.270 4.320 0.004 0.000 0.218 124 A C 1.800 179.382 177.584 -0.003 0.000 1.181 124 A CA 2.256 54.318 52.037 0.042 0.000 0.627 124 A CB -1.350 17.825 19.000 0.291 0.000 0.818 124 A HN 0.905 nan 8.150 nan 0.000 0.445 125 E N 0.439 120.647 120.200 0.015 0.000 2.058 125 E HA -0.184 4.168 4.350 0.004 0.000 0.194 125 E C 1.620 178.197 176.600 -0.040 0.000 0.997 125 E CA 1.548 57.942 56.400 -0.010 0.000 0.801 125 E CB -0.308 29.386 29.700 -0.010 0.000 0.746 125 E HN 0.589 nan 8.360 nan 0.000 0.450 126 D N -0.057 120.314 120.400 -0.049 0.000 2.123 126 D HA -0.145 4.498 4.640 0.004 0.000 0.196 126 D C 1.941 178.182 176.300 -0.099 0.000 0.992 126 D CA 0.787 54.751 54.000 -0.059 0.000 0.833 126 D CB -0.215 40.554 40.800 -0.051 0.000 0.954 126 D HN 0.144 nan 8.370 nan 0.000 0.455 127 L N 0.371 121.485 121.223 -0.181 0.000 2.017 127 L HA -0.146 4.197 4.340 0.004 0.000 0.208 127 L C 2.447 179.161 176.870 -0.260 0.000 1.073 127 L CA 1.208 55.846 54.840 -0.338 0.000 0.745 127 L CB -0.398 41.224 42.059 -0.728 0.000 0.894 127 L HN 0.004 nan 8.230 nan 0.000 0.432 128 A N 0.882 123.594 122.820 -0.180 0.000 1.969 128 A HA -0.205 4.118 4.320 0.004 0.000 0.218 128 A C 2.129 179.713 177.584 0.001 0.000 1.169 128 A CA 1.725 53.742 52.037 -0.032 0.000 0.635 128 A CB -0.420 18.598 19.000 0.030 0.000 0.810 128 A HN 0.544 nan 8.150 nan 0.000 0.445 129 K N -0.478 119.910 120.400 -0.020 0.000 2.487 129 K HA 0.056 4.379 4.320 0.004 0.000 0.192 129 K C 0.247 176.842 176.600 -0.009 0.000 1.027 129 K CA 0.496 56.779 56.287 -0.006 0.000 1.054 129 K CB -0.103 32.391 32.500 -0.009 0.000 0.824 129 K HN 0.628 nan 8.250 nan 0.000 0.510 130 Q N -0.748 119.040 119.800 -0.020 0.000 2.687 130 Q HA 0.321 4.663 4.340 0.004 0.000 0.305 130 Q C 0.148 176.124 176.000 -0.041 0.000 1.006 130 Q CA -0.660 55.130 55.803 -0.020 0.000 0.763 130 Q CB 1.386 30.111 28.738 -0.021 0.000 1.506 130 Q HN 0.044 nan 8.270 nan 0.000 0.459 131 T N -4.917 109.618 114.554 -0.032 0.000 3.046 131 T HA 0.209 4.561 4.350 0.004 0.000 0.270 131 T C 0.941 175.636 174.700 -0.008 0.000 0.920 131 T CA 0.368 62.440 62.100 -0.048 0.000 0.874 131 T CB -0.040 68.836 68.868 0.012 0.000 1.214 131 T HN 0.607 nan 8.240 nan 0.000 0.536 132 E N 1.102 121.306 120.200 0.005 0.000 2.106 132 E HA 0.091 4.443 4.350 0.004 0.000 0.192 132 E C 0.002 176.626 176.600 0.039 0.000 0.984 132 E CA 0.700 57.114 56.400 0.024 0.000 0.806 132 E CB -0.013 29.699 29.700 0.020 0.000 0.750 132 E HN 0.622 nan 8.360 nan 0.000 0.458 133 I N 1.745 122.333 120.570 0.030 0.000 2.291 133 I HA 0.222 4.394 4.170 0.004 0.000 0.290 133 I C 0.026 176.187 176.117 0.073 0.000 1.050 133 I CA -0.768 60.567 61.300 0.058 0.000 1.245 133 I CB 1.293 39.314 38.000 0.035 0.000 1.405 133 I HN 0.046 nan 8.210 nan 0.000 0.478 134 A N 7.165 130.062 122.820 0.128 0.000 2.366 134 A HA 0.603 4.925 4.320 0.004 0.000 0.249 134 A C -0.793 176.841 177.584 0.083 0.000 1.084 134 A CA 0.127 52.254 52.037 0.150 0.000 0.794 134 A CB 0.299 19.506 19.000 0.345 0.000 1.034 134 A HN 0.704 nan 8.150 nan 0.000 0.491 135 Y N -1.972 118.322 120.300 -0.010 0.000 2.597 135 Y HA 0.787 5.340 4.550 0.004 0.000 0.340 135 Y C 0.055 175.919 175.900 -0.061 0.000 1.097 135 Y CA -0.622 57.270 58.100 -0.347 0.000 1.037 135 Y CB 0.830 39.102 38.460 -0.314 0.000 1.305 135 Y HN 1.092 nan 8.280 nan 0.000 0.463 136 G N -0.382 108.439 108.800 0.035 0.000 2.682 136 G HA2 0.567 4.530 3.960 0.004 0.000 0.303 136 G HA3 0.567 4.530 3.960 0.004 0.000 0.303 136 G C -1.674 173.345 174.900 0.199 0.000 1.341 136 G CA -0.388 44.826 45.100 0.190 0.000 0.784 136 G HN 0.899 nan 8.290 nan 0.000 0.497 137 T N -1.531 113.233 114.554 0.350 0.000 2.754 137 T HA 0.552 4.905 4.350 0.004 0.000 0.296 137 T C -1.462 173.532 174.700 0.491 0.000 1.205 137 T CA -0.421 61.744 62.100 0.109 0.000 1.009 137 T CB 1.469 70.487 68.868 0.250 0.000 1.368 137 T HN 0.874 nan 8.240 nan 0.000 0.509 138 L N 2.803 124.226 121.223 0.333 0.000 2.410 138 L HA 0.398 4.741 4.340 0.004 0.000 0.273 138 L C 0.076 177.147 176.870 0.335 0.000 1.152 138 L CA 0.115 55.218 54.840 0.438 0.000 0.855 138 L CB 0.315 42.575 42.059 0.335 0.000 1.129 138 L HN 0.585 nan 8.230 nan 0.000 0.463 139 D N 2.533 123.125 120.400 0.320 0.000 2.382 139 D HA 0.066 4.709 4.640 0.004 0.000 0.240 139 D C 0.655 177.051 176.300 0.159 0.000 1.146 139 D CA 0.688 54.795 54.000 0.178 0.000 0.897 139 D CB 1.086 41.990 40.800 0.173 0.000 1.197 139 D HN 0.724 nan 8.370 nan 0.000 0.432 140 S N -0.363 115.392 115.700 0.092 0.000 3.635 140 S HA -0.121 4.352 4.470 0.004 0.000 0.328 140 S C 0.338 175.044 174.600 0.177 0.000 1.135 140 S CA 0.770 59.041 58.200 0.117 0.000 0.942 140 S CB -1.131 62.151 63.200 0.137 0.000 0.930 140 S HN 0.733 nan 8.310 nan 0.000 0.512 141 G N 0.154 109.035 108.800 0.135 0.000 2.630 141 G HA2 0.598 4.560 3.960 0.004 0.000 0.296 141 G HA3 0.598 4.560 3.960 0.004 0.000 0.296 141 G C 0.629 175.563 174.900 0.056 0.000 1.285 141 G CA 0.111 45.269 45.100 0.096 0.000 0.958 141 G HN 0.638 nan 8.290 nan 0.000 0.479 142 S N -0.703 115.001 115.700 0.006 0.000 2.423 142 S HA -0.112 4.361 4.470 0.004 0.000 0.231 142 S C 1.985 176.597 174.600 0.020 0.000 1.014 142 S CA 1.933 60.140 58.200 0.011 0.000 0.965 142 S CB -0.343 62.840 63.200 -0.028 0.000 0.785 142 S HN 0.453 nan 8.310 nan 0.000 0.495 143 T N 2.181 116.746 114.554 0.018 0.000 2.777 143 T HA 0.001 4.353 4.350 0.004 0.000 0.266 143 T C 1.747 176.618 174.700 0.285 0.000 1.040 143 T CA 1.474 63.620 62.100 0.077 0.000 1.141 143 T CB -0.264 68.634 68.868 0.049 0.000 0.868 143 T HN 0.551 nan 8.240 nan 0.000 0.444 144 K N 0.854 121.398 120.400 0.240 0.000 2.057 144 K HA -0.170 4.152 4.320 0.004 0.000 0.207 144 K C 2.328 178.964 176.600 0.060 0.000 1.049 144 K CA 1.572 58.026 56.287 0.279 0.000 0.931 144 K CB -0.052 32.517 32.500 0.115 0.000 0.714 144 K HN 0.190 nan 8.250 nan 0.000 0.440 145 E N 0.343 120.534 120.200 -0.015 0.000 2.077 145 E HA -0.212 4.140 4.350 0.004 0.000 0.193 145 E C 1.696 178.194 176.600 -0.170 0.000 0.989 145 E CA 1.360 57.679 56.400 -0.135 0.000 0.800 145 E CB -0.448 29.217 29.700 -0.058 0.000 0.746 145 E HN 0.371 nan 8.360 nan 0.000 0.452 146 F N -0.032 119.787 119.950 -0.218 0.000 2.063 146 F HA -0.253 4.277 4.527 0.005 0.000 0.298 146 F C 1.662 177.229 175.800 -0.390 0.000 1.109 146 F CA 1.905 59.703 58.000 -0.335 0.000 1.212 146 F CB -0.496 38.218 39.000 -0.477 0.000 0.973 146 F HN 0.083 nan 8.300 nan 0.000 0.480 147 F N 0.521 120.380 119.950 -0.151 0.000 2.163 147 F HA -0.037 4.492 4.527 0.004 0.000 0.297 147 F C 2.726 178.133 175.800 -0.655 0.000 1.094 147 F CA 1.680 59.568 58.000 -0.186 0.000 1.290 147 F CB -0.996 38.197 39.000 0.323 0.000 1.017 147 F HN -0.109 nan 8.300 nan 0.000 0.483 148 R N 0.396 120.225 120.500 -1.119 0.000 2.103 148 R HA -0.173 4.170 4.340 0.004 0.000 0.242 148 R C 1.800 177.569 176.300 -0.885 0.000 1.142 148 R CA 1.506 56.432 56.100 -1.957 0.000 0.960 148 R CB -0.030 29.419 30.300 -1.418 0.000 0.858 148 R HN 0.029 nan 8.270 nan 0.000 0.439 149 R N 0.212 120.366 120.500 -0.576 0.000 2.312 149 R HA 0.164 4.506 4.340 0.004 0.000 0.205 149 R C 0.546 176.643 176.300 -0.338 0.000 0.904 149 R CA 0.114 55.991 56.100 -0.371 0.000 1.052 149 R CB -0.131 29.996 30.300 -0.288 0.000 1.014 149 R HN 0.057 nan 8.270 nan 0.000 0.503 150 S N 1.229 116.670 115.700 -0.431 0.000 2.549 150 S HA 0.110 4.582 4.470 0.004 0.000 0.279 150 S C 0.839 175.354 174.600 -0.142 0.000 1.321 150 S CA -0.129 57.848 58.200 -0.372 0.000 1.054 150 S CB 0.573 63.468 63.200 -0.509 0.000 0.899 150 S HN -0.036 nan 8.310 nan 0.000 0.497 151 K N 3.590 123.927 120.400 -0.105 0.000 2.358 151 K HA 0.301 4.624 4.320 0.004 0.000 0.200 151 K C -0.002 176.575 176.600 -0.038 0.000 1.030 151 K CA 0.006 56.264 56.287 -0.048 0.000 1.097 151 K CB 0.083 32.554 32.500 -0.048 0.000 0.862 151 K HN 0.621 nan 8.250 nan 0.000 0.534 152 I N 1.648 122.188 120.570 -0.051 0.000 2.517 152 I HA -0.053 4.119 4.170 0.004 0.000 0.285 152 I C 1.677 177.734 176.117 -0.100 0.000 1.106 152 I CA -0.247 60.987 61.300 -0.110 0.000 1.402 152 I CB 1.246 39.114 38.000 -0.219 0.000 1.399 152 I HN 0.046 nan 8.210 nan 0.000 0.535 153 A N 6.497 129.265 122.820 -0.088 0.000 1.884 153 A HA -0.202 4.120 4.320 0.004 0.000 0.219 153 A C 2.279 179.861 177.584 -0.004 0.000 1.197 153 A CA 2.340 54.360 52.037 -0.029 0.000 0.637 153 A CB -0.758 18.223 19.000 -0.032 0.000 0.827 153 A HN 0.679 nan 8.150 nan 0.000 0.450 154 V N -1.119 118.736 119.914 -0.097 0.000 2.343 154 V HA -0.251 3.871 4.120 0.004 0.000 0.247 154 V C 2.342 178.554 176.094 0.197 0.000 1.051 154 V CA 2.431 64.719 62.300 -0.020 0.000 1.036 154 V CB -0.815 30.936 31.823 -0.119 0.000 0.654 154 V HN 0.638 nan 8.190 nan 0.000 0.451 155 Y N 1.049 121.481 120.300 0.219 0.000 2.242 155 Y HA -0.051 4.501 4.550 0.004 0.000 0.291 155 Y C 2.574 178.709 175.900 0.391 0.000 1.137 155 Y CA 1.125 59.457 58.100 0.387 0.000 1.181 155 Y CB -1.060 37.539 38.460 0.232 0.000 0.989 155 Y HN 0.420 nan 8.280 nan 0.000 0.527 156 E N 0.352 120.770 120.200 0.363 0.000 2.118 156 E HA -0.243 4.109 4.350 0.004 0.000 0.195 156 E C 2.132 178.942 176.600 0.350 0.000 0.992 156 E CA 1.398 57.994 56.400 0.326 0.000 0.804 156 E CB -0.125 29.685 29.700 0.183 0.000 0.741 156 E HN 0.399 nan 8.360 nan 0.000 0.458 157 K N 0.547 121.115 120.400 0.279 0.000 2.062 157 K HA -0.091 4.231 4.320 0.004 0.000 0.205 157 K C 2.156 178.945 176.600 0.315 0.000 1.051 157 K CA 0.943 57.373 56.287 0.239 0.000 0.941 157 K CB 0.050 32.650 32.500 0.167 0.000 0.719 157 K HN 0.039 nan 8.250 nan 0.000 0.440 158 M N -0.187 119.648 119.600 0.393 0.000 2.086 158 M HA -0.208 4.274 4.480 0.004 0.000 0.261 158 M C 2.054 178.625 176.300 0.451 0.000 1.067 158 M CA 1.660 57.241 55.300 0.469 0.000 1.116 158 M CB -0.489 32.319 32.600 0.347 0.000 1.348 158 M HN 0.419 nan 8.290 nan 0.000 0.407 159 W N 0.447 121.927 121.300 0.300 0.000 2.335 159 W HA -0.267 4.396 4.660 0.004 0.000 0.311 159 W C 2.496 179.136 176.519 0.202 0.000 1.213 159 W CA 1.862 59.366 57.345 0.265 0.000 1.274 159 W CB -0.469 29.167 29.460 0.293 0.000 1.148 159 W HN 0.272 nan 8.180 nan 0.000 0.498 160 S N -0.222 115.501 115.700 0.039 0.000 2.370 160 S HA -0.323 4.150 4.470 0.004 0.000 0.226 160 S C 1.829 176.326 174.600 -0.172 0.000 1.033 160 S CA 1.704 59.824 58.200 -0.133 0.000 1.011 160 S CB -1.179 62.053 63.200 0.052 0.000 0.852 160 S HN 0.476 nan 8.310 nan 0.000 0.457 161 Y N 1.317 121.534 120.300 -0.138 0.000 2.163 161 Y HA -0.039 4.513 4.550 0.004 0.000 0.288 161 Y C 2.215 177.897 175.900 -0.363 0.000 1.136 161 Y CA 2.079 60.054 58.100 -0.210 0.000 1.147 161 Y CB -0.411 37.944 38.460 -0.174 0.000 0.987 161 Y HN 0.261 nan 8.280 nan 0.000 0.509 162 M N 0.358 119.700 119.600 -0.430 0.000 2.099 162 M HA -0.198 4.285 4.480 0.004 0.000 0.262 162 M C 2.399 178.294 176.300 -0.674 0.000 1.067 162 M CA 1.995 56.904 55.300 -0.652 0.000 1.124 162 M CB -0.437 32.007 32.600 -0.261 0.000 1.353 162 M HN 0.183 nan 8.290 nan 0.000 0.410 163 K N 0.082 120.052 120.400 -0.717 0.000 2.113 163 K HA -0.152 4.171 4.320 0.004 0.000 0.208 163 K C 1.317 177.687 176.600 -0.384 0.000 1.047 163 K CA 1.690 57.573 56.287 -0.673 0.000 0.928 163 K CB 0.029 31.804 32.500 -1.207 0.000 0.716 163 K HN 0.195 nan 8.250 nan 0.000 0.446 164 S N -0.067 115.366 115.700 -0.445 0.000 2.540 164 S HA 0.248 4.720 4.470 0.004 0.000 0.218 164 S C -0.043 174.320 174.600 -0.395 0.000 0.977 164 S CA -0.072 57.929 58.200 -0.332 0.000 0.918 164 S CB 0.821 63.866 63.200 -0.259 0.000 0.806 164 S HN 0.427 nan 8.310 nan 0.000 0.496 165 A N 2.170 124.631 122.820 -0.598 0.000 2.524 165 A HA 0.407 4.730 4.320 0.004 0.000 0.250 165 A C 0.183 177.564 177.584 -0.338 0.000 1.078 165 A CA 0.181 51.850 52.037 -0.614 0.000 0.761 165 A CB 0.029 18.511 19.000 -0.864 0.000 1.012 165 A HN 0.279 nan 8.150 nan 0.000 0.500 166 E N 3.132 123.185 120.200 -0.245 0.000 2.246 166 E HA 0.639 4.992 4.350 0.004 0.000 0.266 166 E C -2.408 174.122 176.600 -0.117 0.000 0.880 166 E CA -1.379 54.932 56.400 -0.149 0.000 0.762 166 E CB 1.023 30.657 29.700 -0.110 0.000 1.180 166 E HN 0.569 nan 8.360 nan 0.000 0.416 167 P HA 0.253 nan 4.420 nan 0.000 0.289 167 P C -0.598 176.627 177.300 -0.125 0.000 1.299 167 P CA -0.777 62.268 63.100 -0.092 0.000 0.766 167 P CB 0.483 32.139 31.700 -0.072 0.000 1.226 168 S N -0.569 115.079 115.700 -0.087 0.000 2.558 168 S HA 0.049 4.521 4.470 0.004 0.000 0.293 168 S C 0.946 175.448 174.600 -0.163 0.000 1.292 168 S CA -0.264 57.879 58.200 -0.096 0.000 1.063 168 S CB -0.261 62.974 63.200 0.059 0.000 0.831 168 S HN 0.342 nan 8.310 nan 0.000 0.499 169 V N 3.334 123.029 119.914 -0.365 0.000 3.596 169 V HA 0.468 4.591 4.120 0.004 0.000 0.289 169 V C -0.216 175.793 176.094 -0.142 0.000 1.336 169 V CA -0.296 61.881 62.300 -0.206 0.000 1.137 169 V CB -1.137 30.556 31.823 -0.217 0.000 0.966 169 V HN 0.604 nan 8.190 nan 0.000 0.428 170 F N 2.395 122.444 119.950 0.164 0.000 2.404 170 F HA 0.679 5.208 4.527 0.004 0.000 0.345 170 F C 0.994 176.915 175.800 0.201 0.000 1.110 170 F CA -0.468 57.664 58.000 0.220 0.000 1.130 170 F CB 1.317 40.418 39.000 0.168 0.000 1.129 170 F HN 0.144 nan 8.300 nan 0.000 0.500 171 T N -0.527 114.302 114.554 0.457 0.000 2.945 171 T HA 0.418 4.770 4.350 0.004 0.000 0.286 171 T C 0.670 175.532 174.700 0.271 0.000 1.025 171 T CA -0.977 61.293 62.100 0.284 0.000 1.039 171 T CB 1.947 70.944 68.868 0.214 0.000 1.068 171 T HN 0.401 nan 8.240 nan 0.000 0.497 172 K N 0.604 121.111 120.400 0.178 0.000 2.356 172 K HA 0.171 4.494 4.320 0.004 0.000 0.195 172 K C 1.032 177.733 176.600 0.169 0.000 1.037 172 K CA 0.500 56.884 56.287 0.161 0.000 1.014 172 K CB 0.167 32.731 32.500 0.108 0.000 0.815 172 K HN 0.938 nan 8.250 nan 0.000 0.507 173 T N -3.507 111.145 114.554 0.164 0.000 2.896 173 T HA 0.271 4.623 4.350 0.004 0.000 0.297 173 T C 1.026 175.847 174.700 0.201 0.000 1.108 173 T CA -0.640 61.566 62.100 0.177 0.000 1.004 173 T CB 1.768 70.701 68.868 0.110 0.000 1.159 173 T HN -0.169 nan 8.240 nan 0.000 0.499 174 T N 1.451 116.164 114.554 0.265 0.000 2.720 174 T HA -0.075 4.277 4.350 0.004 0.000 0.268 174 T C 2.402 177.153 174.700 0.086 0.000 1.037 174 T CA 1.791 64.071 62.100 0.299 0.000 1.144 174 T CB -0.827 68.245 68.868 0.341 0.000 0.864 174 T HN 0.871 nan 8.240 nan 0.000 0.444 175 A N 2.009 124.880 122.820 0.085 0.000 1.917 175 A HA -0.203 4.119 4.320 0.004 0.000 0.219 175 A C 2.117 179.675 177.584 -0.044 0.000 1.182 175 A CA 1.918 53.976 52.037 0.034 0.000 0.633 175 A CB -0.673 18.359 19.000 0.053 0.000 0.819 175 A HN 0.364 nan 8.150 nan 0.000 0.448 176 D N -0.505 119.861 120.400 -0.057 0.000 2.117 176 D HA -0.063 4.579 4.640 0.004 0.000 0.198 176 D C 2.103 178.250 176.300 -0.255 0.000 0.982 176 D CA 1.436 55.372 54.000 -0.107 0.000 0.828 176 D CB -0.709 40.060 40.800 -0.052 0.000 0.967 176 D HN 0.436 nan 8.370 nan 0.000 0.464 177 G N 0.657 109.159 108.800 -0.498 0.000 2.404 177 G HA2 -0.189 3.773 3.960 0.004 0.000 0.215 177 G HA3 -0.189 3.773 3.960 0.004 0.000 0.215 177 G C 1.873 176.366 174.900 -0.678 0.000 1.174 177 G CA 0.722 45.119 45.100 -1.172 0.000 0.780 177 G HN 0.226 nan 8.290 nan 0.000 0.537 178 V N 1.671 121.333 119.914 -0.421 0.000 2.343 178 V HA -0.152 3.970 4.120 0.004 0.000 0.247 178 V C 3.344 179.414 176.094 -0.040 0.000 1.051 178 V CA 2.047 64.294 62.300 -0.089 0.000 1.036 178 V CB -0.908 30.928 31.823 0.022 0.000 0.654 178 V HN 0.475 nan 8.190 nan 0.000 0.451 179 A N -0.035 122.741 122.820 -0.074 0.000 1.908 179 A HA -0.277 4.045 4.320 0.004 0.000 0.218 179 A C 2.398 179.944 177.584 -0.063 0.000 1.181 179 A CA 2.171 54.177 52.037 -0.051 0.000 0.627 179 A CB -0.576 18.390 19.000 -0.057 0.000 0.818 179 A HN 0.503 nan 8.150 nan 0.000 0.445 180 R N -0.525 119.895 120.500 -0.133 0.000 2.096 180 R HA -0.080 4.263 4.340 0.004 0.000 0.235 180 R C 1.926 178.251 176.300 0.042 0.000 1.127 180 R CA 1.620 57.597 56.100 -0.205 0.000 0.968 180 R CB -0.394 29.533 30.300 -0.622 0.000 0.861 180 R HN 0.300 nan 8.270 nan 0.000 0.440 181 V N 0.949 121.009 119.914 0.243 0.000 2.261 181 V HA -0.254 3.868 4.120 0.004 0.000 0.246 181 V C 2.365 178.550 176.094 0.151 0.000 1.047 181 V CA 2.084 64.569 62.300 0.307 0.000 1.015 181 V CB -0.497 31.476 31.823 0.250 0.000 0.642 181 V HN 0.386 nan 8.190 nan 0.000 0.446 182 R N -0.162 120.391 120.500 0.088 0.000 2.120 182 R HA -0.133 4.209 4.340 0.004 0.000 0.234 182 R C 2.163 178.489 176.300 0.043 0.000 1.123 182 R CA 1.274 57.409 56.100 0.058 0.000 0.975 182 R CB -0.206 30.117 30.300 0.038 0.000 0.866 182 R HN 0.461 nan 8.270 nan 0.000 0.446 183 K N -0.609 119.808 120.400 0.028 0.000 2.393 183 K HA 0.131 4.453 4.320 0.004 0.000 0.193 183 K C 0.895 177.508 176.600 0.021 0.000 1.026 183 K CA 0.200 56.494 56.287 0.011 0.000 1.064 183 K CB 0.736 33.226 32.500 -0.018 0.000 0.833 183 K HN -0.067 nan 8.250 nan 0.000 0.521 184 S N 0.877 116.609 115.700 0.053 0.000 2.597 184 S HA 0.108 4.580 4.470 0.004 0.000 0.224 184 S C -0.296 174.351 174.600 0.077 0.000 0.955 184 S CA -0.076 58.166 58.200 0.070 0.000 0.933 184 S CB 0.064 63.345 63.200 0.135 0.000 0.788 184 S HN 0.211 nan 8.310 nan 0.000 0.488 185 K N 0.617 121.054 120.400 0.061 0.000 3.077 185 K HA -0.234 4.088 4.320 0.004 0.000 0.264 185 K C 0.874 177.510 176.600 0.061 0.000 1.008 185 K CA 0.324 56.642 56.287 0.051 0.000 0.740 185 K CB -2.106 30.417 32.500 0.038 0.000 1.273 185 K HN 0.628 nan 8.250 nan 0.000 0.477 186 G N -0.180 108.667 108.800 0.078 0.000 2.179 186 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 186 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 186 G C 0.608 175.562 174.900 0.090 0.000 0.977 186 G CA 0.556 45.701 45.100 0.076 0.000 0.641 186 G HN 0.235 nan 8.290 nan 0.000 0.533 187 K N -0.677 119.793 120.400 0.117 0.000 2.417 187 K HA 0.399 4.722 4.320 0.004 0.000 0.196 187 K C -0.085 176.653 176.600 0.230 0.000 1.023 187 K CA -0.137 56.229 56.287 0.131 0.000 1.122 187 K CB 0.136 32.700 32.500 0.107 0.000 0.850 187 K HN 0.481 nan 8.250 nan 0.000 0.521 188 F N 0.502 120.491 119.950 0.066 0.000 2.561 188 F HA 0.515 5.044 4.527 0.004 0.000 0.313 188 F C -1.246 174.631 175.800 0.129 0.000 1.126 188 F CA -1.297 56.761 58.000 0.097 0.000 0.918 188 F CB 1.420 40.465 39.000 0.075 0.000 1.199 188 F HN -0.110 nan 8.300 nan 0.000 0.444 189 A N 5.152 127.679 122.820 -0.487 0.000 2.340 189 A HA 0.766 5.088 4.320 0.004 0.000 0.331 189 A C -2.119 175.153 177.584 -0.521 0.000 1.140 189 A CA -0.483 51.369 52.037 -0.309 0.000 0.801 189 A CB 0.894 19.797 19.000 -0.162 0.000 1.234 189 A HN 0.663 nan 8.150 nan 0.000 0.469 190 F N 1.740 121.507 119.950 -0.305 0.000 2.467 190 F HA 0.601 5.130 4.527 0.003 0.000 0.336 190 F C -0.811 174.978 175.800 -0.019 0.000 1.123 190 F CA -1.248 56.667 58.000 -0.142 0.000 0.964 190 F CB 1.453 40.516 39.000 0.105 0.000 1.136 190 F HN 0.423 nan 8.300 nan 0.000 0.447 191 L N 7.660 128.608 121.223 -0.458 0.000 2.260 191 L HA 0.586 4.928 4.340 0.004 0.000 0.289 191 L C -0.522 176.031 176.870 -0.527 0.000 1.057 191 L CA -0.377 54.275 54.840 -0.312 0.000 0.811 191 L CB 0.755 42.752 42.059 -0.104 0.000 1.184 191 L HN 0.662 nan 8.230 nan 0.000 0.429 192 L N 0.108 121.165 121.223 -0.276 0.000 2.765 192 L HA 0.614 4.957 4.340 0.004 0.000 0.263 192 L C -0.990 175.848 176.870 -0.052 0.000 1.068 192 L CA -1.099 53.630 54.840 -0.184 0.000 0.903 192 L CB 1.938 43.974 42.059 -0.038 0.000 1.512 192 L HN 0.326 nan 8.230 nan 0.000 0.404 193 E N 0.529 120.733 120.200 0.006 0.000 2.373 193 E HA 0.128 4.480 4.350 0.004 0.000 0.267 193 E C 0.878 177.525 176.600 0.078 0.000 1.032 193 E CA 0.431 56.837 56.400 0.011 0.000 0.889 193 E CB 1.379 31.114 29.700 0.058 0.000 0.984 193 E HN 0.735 nan 8.360 nan 0.000 0.425 194 S N 1.395 117.104 115.700 0.015 0.000 2.400 194 S HA -0.254 4.218 4.470 0.004 0.000 0.232 194 S C 1.928 176.623 174.600 0.158 0.000 1.025 194 S CA 1.757 59.989 58.200 0.054 0.000 0.993 194 S CB -0.814 62.375 63.200 -0.019 0.000 0.808 194 S HN 0.726 nan 8.310 nan 0.000 0.478 195 T N 0.674 115.338 114.554 0.182 0.000 2.684 195 T HA -0.077 4.276 4.350 0.004 0.000 0.267 195 T C 1.753 176.837 174.700 0.640 0.000 1.036 195 T CA 1.629 63.952 62.100 0.372 0.000 1.148 195 T CB -0.602 68.542 68.868 0.460 0.000 0.863 195 T HN 0.291 nan 8.240 nan 0.000 0.436 196 M N 1.768 121.666 119.600 0.496 0.000 2.132 196 M HA 0.099 4.581 4.480 0.004 0.000 0.263 196 M C 2.366 178.891 176.300 0.375 0.000 1.065 196 M CA 0.985 56.545 55.300 0.433 0.000 1.122 196 M CB -0.860 31.962 32.600 0.371 0.000 1.365 196 M HN 0.188 nan 8.290 nan 0.000 0.411 197 N N 0.531 119.413 118.700 0.305 0.000 2.043 197 N HA -0.189 4.554 4.740 0.004 0.000 0.193 197 N C 1.562 177.223 175.510 0.251 0.000 1.037 197 N CA 1.725 54.922 53.050 0.245 0.000 0.851 197 N CB -0.075 38.517 38.487 0.176 0.000 1.027 197 N HN 0.466 nan 8.380 nan 0.000 0.422 198 E N -1.153 119.230 120.200 0.305 0.000 2.077 198 E HA -0.205 4.148 4.350 0.004 0.000 0.193 198 E C 1.795 178.603 176.600 0.346 0.000 0.989 198 E CA 0.965 57.568 56.400 0.337 0.000 0.800 198 E CB -0.271 29.669 29.700 0.400 0.000 0.746 198 E HN 0.472 nan 8.360 nan 0.000 0.452 199 Y N 1.357 121.808 120.300 0.251 0.000 2.145 199 Y HA -0.244 4.308 4.550 0.003 0.000 0.286 199 Y C 1.969 177.848 175.900 -0.036 0.000 1.145 199 Y CA 1.363 59.398 58.100 -0.109 0.000 1.148 199 Y CB -0.065 38.090 38.460 -0.508 0.000 0.981 199 Y HN -0.024 nan 8.280 nan 0.000 0.507 200 I N 0.892 121.505 120.570 0.072 0.000 2.286 200 I HA -0.273 3.900 4.170 0.004 0.000 0.248 200 I C 2.384 178.477 176.117 -0.041 0.000 1.115 200 I CA 1.738 63.038 61.300 -0.000 0.000 1.392 200 I CB -1.408 36.683 38.000 0.152 0.000 1.065 200 I HN 0.426 nan 8.210 nan 0.000 0.418 201 E N 0.502 120.723 120.200 0.035 0.000 2.267 201 E HA -0.220 4.132 4.350 0.004 0.000 0.197 201 E C 1.594 178.196 176.600 0.003 0.000 0.998 201 E CA 0.939 57.366 56.400 0.045 0.000 0.830 201 E CB 0.226 29.987 29.700 0.103 0.000 0.751 201 E HN 0.488 nan 8.360 nan 0.000 0.491 202 Q N -0.108 119.650 119.800 -0.070 0.000 2.247 202 Q HA 0.107 4.449 4.340 0.004 0.000 0.204 202 Q C -0.211 175.681 176.000 -0.180 0.000 0.872 202 Q CA 0.076 55.830 55.803 -0.082 0.000 0.951 202 Q CB 0.885 29.595 28.738 -0.047 0.000 1.099 202 Q HN 0.020 nan 8.270 nan 0.000 0.501 203 R N 1.101 121.461 120.500 -0.233 0.000 2.589 203 R HA 0.390 4.732 4.340 0.004 0.000 0.293 203 R C 0.086 176.330 176.300 -0.093 0.000 0.963 203 R CA -0.565 55.406 56.100 -0.215 0.000 0.905 203 R CB 1.269 31.381 30.300 -0.314 0.000 1.144 203 R HN -0.031 nan 8.270 nan 0.000 0.459 204 K N 2.265 122.631 120.400 -0.057 0.000 2.469 204 K HA 0.039 4.362 4.320 0.004 0.000 0.274 204 K C -1.495 175.097 176.600 -0.014 0.000 0.983 204 K CA -0.987 55.286 56.287 -0.023 0.000 0.974 204 K CB 0.300 32.794 32.500 -0.011 0.000 0.913 204 K HN 0.241 nan 8.250 nan 0.000 0.493 205 P HA 0.110 nan 4.420 nan 0.000 0.255 205 P C -0.756 176.547 177.300 0.005 0.000 1.301 205 P CA -0.065 63.037 63.100 0.004 0.000 0.817 205 P CB -0.234 31.473 31.700 0.011 0.000 1.259 206 c N 0.454 119.053 118.600 -0.001 0.000 4.167 206 c HA -0.114 4.459 4.570 0.004 0.000 0.302 206 c C 1.031 175.132 174.090 0.018 0.000 1.384 206 c CA 0.705 57.037 56.329 0.006 0.000 2.041 206 c CB -3.020 39.493 42.510 0.005 0.000 1.303 206 c HN 0.507 nan 8.230 nan 0.000 0.718 207 D N -0.545 119.870 120.400 0.024 0.000 2.431 207 D HA 0.171 4.813 4.640 0.004 0.000 0.213 207 D C 0.535 176.861 176.300 0.043 0.000 1.130 207 D CA 0.770 54.789 54.000 0.031 0.000 0.834 207 D CB 0.082 40.900 40.800 0.030 0.000 0.985 207 D HN 0.711 nan 8.370 nan 0.000 0.504 208 T N -1.636 112.947 114.554 0.048 0.000 2.942 208 T HA 0.750 5.103 4.350 0.004 0.000 0.289 208 T C 0.041 174.779 174.700 0.063 0.000 1.044 208 T CA -0.936 61.203 62.100 0.065 0.000 1.023 208 T CB 2.292 71.211 68.868 0.084 0.000 1.123 208 T HN 0.239 nan 8.240 nan 0.000 0.512 209 M N -0.489 119.153 119.600 0.069 0.000 2.603 209 M HA 0.576 5.059 4.480 0.004 0.000 0.275 209 M C -1.343 174.999 176.300 0.071 0.000 1.226 209 M CA -1.118 54.223 55.300 0.067 0.000 0.870 209 M CB 2.267 34.897 32.600 0.051 0.000 1.716 209 M HN 0.653 nan 8.290 nan 0.000 0.482 210 K N 2.232 122.676 120.400 0.073 0.000 2.276 210 K HA 0.606 4.929 4.320 0.004 0.000 0.283 210 K C -1.061 175.563 176.600 0.040 0.000 1.044 210 K CA -0.548 55.778 56.287 0.063 0.000 0.944 210 K CB 0.962 33.507 32.500 0.073 0.000 1.012 210 K HN 0.668 nan 8.250 nan 0.000 0.472 211 V N 0.634 120.563 119.914 0.025 0.000 2.823 211 V HA 0.850 4.973 4.120 0.004 0.000 0.312 211 V C 0.196 176.291 176.094 0.002 0.000 1.072 211 V CA -0.147 62.160 62.300 0.011 0.000 0.937 211 V CB 0.804 32.630 31.823 0.005 0.000 1.013 211 V HN 1.080 nan 8.190 nan 0.000 0.430 212 G N 1.783 110.584 108.800 0.001 0.000 2.860 212 G HA2 0.308 4.270 3.960 0.004 0.000 0.553 212 G HA3 0.308 4.270 3.960 0.004 0.000 0.553 212 G C 0.258 175.155 174.900 -0.004 0.000 1.439 212 G CA -0.032 45.067 45.100 -0.001 0.000 0.879 212 G HN 2.028 nan 8.290 nan 0.000 0.545 213 G N -0.455 108.343 108.800 -0.005 0.000 2.563 213 G HA2 0.499 4.462 3.960 0.004 0.000 0.283 213 G HA3 0.499 4.462 3.960 0.004 0.000 0.283 213 G C 0.162 175.045 174.900 -0.030 0.000 1.309 213 G CA -0.134 44.957 45.100 -0.015 0.000 1.022 213 G HN 0.859 nan 8.290 nan 0.000 0.501 214 N N -0.640 118.028 118.700 -0.054 0.000 2.530 214 N HA 0.132 4.875 4.740 0.004 0.000 0.273 214 N C 1.102 176.547 175.510 -0.108 0.000 1.173 214 N CA -0.575 52.414 53.050 -0.101 0.000 0.967 214 N CB 1.613 40.023 38.487 -0.128 0.000 1.109 214 N HN 0.132 nan 8.380 nan 0.000 0.453 215 L N 0.772 121.878 121.223 -0.194 0.000 2.291 215 L HA 0.003 4.346 4.340 0.004 0.000 0.214 215 L C 0.512 177.221 176.870 -0.268 0.000 1.120 215 L CA 1.236 55.947 54.840 -0.217 0.000 0.799 215 L CB -0.737 41.002 42.059 -0.533 0.000 0.925 215 L HN 0.673 nan 8.230 nan 0.000 0.446 216 D N -4.313 115.873 120.400 -0.357 0.000 2.692 216 D HA 0.358 5.000 4.640 0.004 0.000 0.303 216 D C -0.900 175.256 176.300 -0.241 0.000 1.278 216 D CA -0.692 53.136 54.000 -0.286 0.000 0.852 216 D CB 0.925 41.445 40.800 -0.468 0.000 1.375 216 D HN -0.272 nan 8.370 nan 0.000 0.453 217 S N -0.818 114.769 115.700 -0.188 0.000 2.594 217 S HA 0.717 5.189 4.470 0.004 0.000 0.296 217 S C -0.657 173.824 174.600 -0.198 0.000 1.124 217 S CA -0.920 57.170 58.200 -0.184 0.000 1.011 217 S CB 1.175 64.295 63.200 -0.134 0.000 1.016 217 S HN 0.641 nan 8.310 nan 0.000 0.485 218 K N 0.883 121.132 120.400 -0.250 0.000 2.373 218 K HA 0.846 5.168 4.320 0.004 0.000 0.274 218 K C -0.587 175.805 176.600 -0.348 0.000 1.024 218 K CA -1.307 54.820 56.287 -0.267 0.000 0.867 218 K CB 0.917 33.260 32.500 -0.262 0.000 1.524 218 K HN 0.605 nan 8.250 nan 0.000 0.406 219 G N -0.133 108.442 108.800 -0.376 0.000 2.660 219 G HA2 0.570 4.532 3.960 0.004 0.000 0.294 219 G HA3 0.570 4.532 3.960 0.004 0.000 0.294 219 G C -1.887 172.740 174.900 -0.456 0.000 1.369 219 G CA -0.568 44.256 45.100 -0.460 0.000 0.912 219 G HN 0.285 nan 8.290 nan 0.000 0.479 220 Y N -0.192 119.789 120.300 -0.531 0.000 2.310 220 Y HA 0.684 5.236 4.550 0.003 0.000 0.326 220 Y C 0.921 176.447 175.900 -0.624 0.000 1.151 220 Y CA -0.964 56.764 58.100 -0.620 0.000 1.195 220 Y CB 1.991 39.871 38.460 -0.966 0.000 1.210 220 Y HN 0.696 nan 8.280 nan 0.000 0.483 221 G N 0.773 109.602 108.800 0.049 0.000 2.574 221 G HA2 0.541 4.503 3.960 0.004 0.000 0.299 221 G HA3 0.541 4.503 3.960 0.004 0.000 0.299 221 G C -1.702 173.586 174.900 0.647 0.000 1.298 221 G CA -0.848 44.459 45.100 0.345 0.000 0.952 221 G HN 0.421 nan 8.290 nan 0.000 0.477 222 V N 0.852 121.097 119.914 0.550 0.000 2.488 222 V HA 0.534 4.657 4.120 0.004 0.000 0.277 222 V C 0.812 176.988 176.094 0.137 0.000 1.046 222 V CA -0.158 62.320 62.300 0.298 0.000 0.986 222 V CB 0.804 32.708 31.823 0.135 0.000 0.989 222 V HN 1.009 nan 8.190 nan 0.000 0.475 223 A N 4.480 127.287 122.820 -0.023 0.000 2.325 223 A HA 0.919 5.241 4.320 0.004 0.000 0.333 223 A C 0.189 177.630 177.584 -0.238 0.000 1.155 223 A CA -0.274 51.571 52.037 -0.320 0.000 0.814 223 A CB 1.322 19.988 19.000 -0.557 0.000 1.206 223 A HN 0.935 nan 8.150 nan 0.000 0.482 224 T N -0.703 113.688 114.554 -0.272 0.000 2.883 224 T HA 0.737 5.089 4.350 0.004 0.000 0.296 224 T C -3.210 171.351 174.700 -0.232 0.000 1.117 224 T CA -2.093 59.890 62.100 -0.195 0.000 1.006 224 T CB 1.431 70.222 68.868 -0.128 0.000 1.191 224 T HN 0.292 nan 8.240 nan 0.000 0.508 225 P HA 0.193 nan 4.420 nan 0.000 0.267 225 P C -0.398 176.800 177.300 -0.170 0.000 1.200 225 P CA -0.397 62.589 63.100 -0.190 0.000 0.772 225 P CB 0.363 31.980 31.700 -0.138 0.000 0.855 226 K N 1.976 122.269 120.400 -0.179 0.000 2.484 226 K HA 0.205 4.528 4.320 0.004 0.000 0.280 226 K C 1.245 177.787 176.600 -0.097 0.000 1.013 226 K CA 1.106 57.310 56.287 -0.139 0.000 1.029 226 K CB -0.674 31.744 32.500 -0.137 0.000 0.902 226 K HN 0.757 nan 8.250 nan 0.000 0.481 227 G N 2.079 110.833 108.800 -0.076 0.000 2.184 227 G HA2 -0.323 3.640 3.960 0.004 0.000 0.264 227 G HA3 -0.323 3.640 3.960 0.004 0.000 0.264 227 G C 0.152 175.021 174.900 -0.052 0.000 0.975 227 G CA 0.504 45.571 45.100 -0.055 0.000 0.642 227 G HN 0.728 nan 8.290 nan 0.000 0.536 228 S N 0.320 115.981 115.700 -0.065 0.000 2.558 228 S HA 0.460 4.933 4.470 0.004 0.000 0.293 228 S C 1.814 176.388 174.600 -0.043 0.000 1.292 228 S CA 0.771 58.937 58.200 -0.057 0.000 1.063 228 S CB 0.884 64.041 63.200 -0.070 0.000 0.831 228 S HN 1.674 nan 8.310 nan 0.000 0.499 229 A N 4.866 127.666 122.820 -0.033 0.000 2.119 229 A HA 0.074 4.397 4.320 0.004 0.000 0.217 229 A C 1.825 179.394 177.584 -0.025 0.000 1.153 229 A CA 0.544 52.566 52.037 -0.025 0.000 0.692 229 A CB -0.415 18.573 19.000 -0.019 0.000 0.799 229 A HN 0.770 nan 8.150 nan 0.000 0.458 230 L N -0.122 121.082 121.223 -0.031 0.000 2.156 230 L HA 0.021 4.363 4.340 0.004 0.000 0.208 230 L C 2.501 179.351 176.870 -0.033 0.000 1.095 230 L CA 1.664 56.485 54.840 -0.031 0.000 0.770 230 L CB -1.119 40.917 42.059 -0.039 0.000 0.914 230 L HN 0.358 nan 8.230 nan 0.000 0.439 231 G N -0.500 108.277 108.800 -0.038 0.000 2.476 231 G HA2 -0.355 3.608 3.960 0.004 0.000 0.218 231 G HA3 -0.355 3.608 3.960 0.004 0.000 0.218 231 G C 1.519 176.407 174.900 -0.019 0.000 1.164 231 G CA 0.988 46.067 45.100 -0.036 0.000 0.768 231 G HN 0.421 nan 8.290 nan 0.000 0.560 232 N N 1.377 120.067 118.700 -0.016 0.000 2.013 232 N HA -0.133 4.610 4.740 0.004 0.000 0.195 232 N C 2.628 178.134 175.510 -0.007 0.000 1.051 232 N CA 1.599 54.644 53.050 -0.009 0.000 0.851 232 N CB -0.856 37.626 38.487 -0.009 0.000 1.044 232 N HN 0.305 nan 8.380 nan 0.000 0.422 233 A N 1.174 123.988 122.820 -0.010 0.000 1.917 233 A HA -0.131 4.191 4.320 0.004 0.000 0.219 233 A C 2.619 180.196 177.584 -0.013 0.000 1.182 233 A CA 1.670 53.703 52.037 -0.008 0.000 0.633 233 A CB -0.935 18.061 19.000 -0.007 0.000 0.819 233 A HN 0.144 nan 8.150 nan 0.000 0.448 234 V N 0.619 120.522 119.914 -0.018 0.000 2.343 234 V HA -0.258 3.864 4.120 0.004 0.000 0.247 234 V C 2.448 178.539 176.094 -0.005 0.000 1.051 234 V CA 2.340 64.626 62.300 -0.022 0.000 1.036 234 V CB -1.060 30.747 31.823 -0.027 0.000 0.654 234 V HN 0.770 nan 8.190 nan 0.000 0.451 235 N N 0.335 119.039 118.700 0.007 0.000 2.084 235 N HA -0.143 4.600 4.740 0.004 0.000 0.190 235 N C 1.682 177.196 175.510 0.007 0.000 1.030 235 N CA 1.701 54.765 53.050 0.023 0.000 0.849 235 N CB -0.306 38.196 38.487 0.025 0.000 1.012 235 N HN 0.435 nan 8.380 nan 0.000 0.423 236 L N -0.259 120.961 121.223 -0.006 0.000 2.083 236 L HA -0.090 4.253 4.340 0.004 0.000 0.209 236 L C 2.465 179.305 176.870 -0.050 0.000 1.083 236 L CA 1.180 56.010 54.840 -0.018 0.000 0.752 236 L CB -0.718 41.335 42.059 -0.011 0.000 0.899 236 L HN 0.233 nan 8.230 nan 0.000 0.433 237 A N -0.082 122.701 122.820 -0.061 0.000 1.883 237 A HA -0.167 4.156 4.320 0.004 0.000 0.217 237 A C 2.358 179.857 177.584 -0.142 0.000 1.186 237 A CA 1.944 53.899 52.037 -0.138 0.000 0.624 237 A CB -0.885 18.061 19.000 -0.089 0.000 0.822 237 A HN 0.185 nan 8.150 nan 0.000 0.444 238 V N 0.211 120.094 119.914 -0.053 0.000 2.295 238 V HA -0.274 3.848 4.120 0.004 0.000 0.246 238 V C 2.592 178.691 176.094 0.008 0.000 1.049 238 V CA 2.014 64.317 62.300 0.005 0.000 1.024 238 V CB -0.795 31.086 31.823 0.097 0.000 0.648 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.122 121.101 121.223 0.000 0.000 2.042 239 L HA -0.249 4.094 4.340 0.004 0.000 0.210 239 L C 2.592 179.444 176.870 -0.029 0.000 1.076 239 L CA 2.240 57.079 54.840 -0.001 0.000 0.749 239 L CB -0.694 41.364 42.059 -0.003 0.000 0.893 239 L HN 0.352 nan 8.230 nan 0.000 0.432 240 K N 0.788 121.143 120.400 -0.075 0.000 2.026 240 K HA -0.185 4.137 4.320 0.004 0.000 0.208 240 K C 2.146 178.679 176.600 -0.113 0.000 1.048 240 K CA 1.364 57.586 56.287 -0.109 0.000 0.929 240 K CB -0.132 32.254 32.500 -0.190 0.000 0.713 240 K HN 0.205 nan 8.250 nan 0.000 0.439 241 L N 1.055 122.189 121.223 -0.148 0.000 2.083 241 L HA -0.209 4.134 4.340 0.004 0.000 0.209 241 L C 2.477 179.345 176.870 -0.004 0.000 1.083 241 L CA 1.312 56.099 54.840 -0.089 0.000 0.752 241 L CB -0.730 41.277 42.059 -0.088 0.000 0.899 241 L HN 0.383 nan 8.230 nan 0.000 0.433 242 N N 0.527 119.239 118.700 0.020 0.000 2.084 242 N HA -0.204 4.538 4.740 0.004 0.000 0.190 242 N C 1.740 177.269 175.510 0.032 0.000 1.030 242 N CA 1.574 54.655 53.050 0.052 0.000 0.849 242 N CB 0.026 38.549 38.487 0.061 0.000 1.012 242 N HN 0.303 nan 8.380 nan 0.000 0.423 243 E N -0.292 119.915 120.200 0.012 0.000 2.204 243 E HA -0.104 4.248 4.350 0.004 0.000 0.194 243 E C 1.582 178.190 176.600 0.014 0.000 0.989 243 E CA 0.612 57.018 56.400 0.010 0.000 0.824 243 E CB -0.040 29.661 29.700 0.001 0.000 0.756 243 E HN 0.549 nan 8.360 nan 0.000 0.477 244 Q N -0.593 119.213 119.800 0.011 0.000 2.482 244 Q HA 0.013 4.355 4.340 0.004 0.000 0.209 244 Q C 1.025 177.046 176.000 0.035 0.000 0.961 244 Q CA 0.481 56.298 55.803 0.023 0.000 0.945 244 Q CB 0.522 29.274 28.738 0.024 0.000 1.012 244 Q HN 0.410 nan 8.270 nan 0.000 0.515 245 G N 1.069 109.892 108.800 0.039 0.000 2.162 245 G HA2 -0.303 3.660 3.960 0.004 0.000 0.260 245 G HA3 -0.303 3.660 3.960 0.004 0.000 0.260 245 G C 0.560 175.501 174.900 0.068 0.000 0.976 245 G CA 0.449 45.581 45.100 0.053 0.000 0.655 245 G HN 0.379 nan 8.290 nan 0.000 0.533 246 L N 0.342 121.602 121.223 0.062 0.000 2.056 246 L HA 0.236 4.578 4.340 0.004 0.000 0.207 246 L C 2.722 179.646 176.870 0.090 0.000 1.078 246 L CA 2.329 57.210 54.840 0.069 0.000 0.749 246 L CB -0.499 41.592 42.059 0.052 0.000 0.901 246 L HN 0.402 nan 8.230 nan 0.000 0.433 247 L N -0.717 120.571 121.223 0.109 0.000 2.046 247 L HA -0.215 4.127 4.340 0.004 0.000 0.208 247 L C 2.266 179.293 176.870 0.260 0.000 1.077 247 L CA 1.359 56.320 54.840 0.203 0.000 0.747 247 L CB -0.936 41.276 42.059 0.255 0.000 0.896 247 L HN 0.269 nan 8.230 nan 0.000 0.432 248 D N 0.183 120.688 120.400 0.174 0.000 2.117 248 D HA -0.209 4.434 4.640 0.004 0.000 0.197 248 D C 2.090 178.497 176.300 0.179 0.000 0.987 248 D CA 1.266 55.359 54.000 0.156 0.000 0.829 248 D CB -0.056 40.803 40.800 0.099 0.000 0.961 248 D HN 0.245 nan 8.370 nan 0.000 0.460 249 K N 0.634 121.124 120.400 0.149 0.000 2.026 249 K HA -0.094 4.229 4.320 0.004 0.000 0.208 249 K C 2.278 178.990 176.600 0.186 0.000 1.048 249 K CA 0.783 57.151 56.287 0.136 0.000 0.929 249 K CB -0.205 32.352 32.500 0.096 0.000 0.713 249 K HN 0.072 nan 8.250 nan 0.000 0.439 250 L N 0.799 122.158 121.223 0.226 0.000 2.042 250 L HA -0.216 4.127 4.340 0.004 0.000 0.210 250 L C 2.627 179.895 176.870 0.663 0.000 1.076 250 L CA 1.471 56.524 54.840 0.355 0.000 0.749 250 L CB -0.474 41.635 42.059 0.082 0.000 0.893 250 L HN 0.244 nan 8.230 nan 0.000 0.432 251 K N 0.819 121.582 120.400 0.605 0.000 2.057 251 K HA -0.156 4.166 4.320 0.004 0.000 0.207 251 K C 1.636 178.512 176.600 0.460 0.000 1.049 251 K CA 1.757 58.325 56.287 0.468 0.000 0.931 251 K CB -0.202 32.367 32.500 0.115 0.000 0.714 251 K HN 0.312 nan 8.250 nan 0.000 0.440 252 N N -0.033 118.884 118.700 0.362 0.000 2.120 252 N HA -0.156 4.586 4.740 0.004 0.000 0.188 252 N C 1.597 177.257 175.510 0.250 0.000 1.024 252 N CA 1.208 54.469 53.050 0.353 0.000 0.852 252 N CB -0.105 38.525 38.487 0.239 0.000 1.003 252 N HN 0.207 nan 8.380 nan 0.000 0.424 253 K N 0.181 120.665 120.400 0.140 0.000 2.057 253 K HA -0.139 4.184 4.320 0.004 0.000 0.207 253 K C 1.122 177.566 176.600 -0.261 0.000 1.049 253 K CA 1.247 57.446 56.287 -0.148 0.000 0.931 253 K CB -0.052 32.247 32.500 -0.335 0.000 0.714 253 K HN 0.300 nan 8.250 nan 0.000 0.440 254 W N -1.060 120.421 121.300 0.302 0.000 2.812 254 W HA 0.100 4.773 4.660 0.022 0.000 0.263 254 W C 1.870 178.427 176.519 0.063 0.000 1.284 254 W CA -0.644 56.807 57.345 0.178 0.000 1.430 254 W CB 0.141 29.709 29.460 0.180 0.000 1.088 254 W HN 0.151 nan 8.180 nan 0.000 0.623 255 W N -2.090 119.246 121.300 0.060 0.000 2.780 255 W HA -0.015 4.645 4.660 -0.001 0.000 0.272 255 W C 1.491 177.798 176.519 -0.352 0.000 1.116 255 W CA 0.791 57.976 57.345 -0.266 0.000 1.600 255 W CB -0.701 28.209 29.460 -0.918 0.000 1.086 255 W HN -0.137 nan 8.180 nan 0.000 0.584 256 Y N 0.390 120.902 120.300 0.355 0.000 2.500 256 Y HA 0.008 4.557 4.550 -0.002 0.000 0.284 256 Y C 2.004 177.966 175.900 0.103 0.000 1.118 256 Y CA 0.265 58.482 58.100 0.194 0.000 1.241 256 Y CB -1.046 37.515 38.460 0.169 0.000 1.171 256 Y HN -0.220 nan 8.280 nan 0.000 0.540 257 D N 0.931 121.452 120.400 0.203 0.000 2.133 257 D HA -0.156 4.487 4.640 0.004 0.000 0.195 257 D C 1.237 177.567 176.300 0.050 0.000 0.997 257 D CA 1.592 55.649 54.000 0.093 0.000 0.840 257 D CB -0.203 40.610 40.800 0.022 0.000 0.947 257 D HN 0.328 nan 8.370 nan 0.000 0.452 258 K N 0.403 120.821 120.400 0.031 0.000 2.404 258 K HA 0.232 4.555 4.320 0.004 0.000 0.194 258 K C 1.039 177.650 176.600 0.017 0.000 1.023 258 K CA -0.138 56.155 56.287 0.011 0.000 1.094 258 K CB 0.685 33.184 32.500 -0.003 0.000 0.841 258 K HN -0.011 nan 8.250 nan 0.000 0.523 259 G N 1.782 110.611 108.800 0.049 0.000 2.460 259 G HA2 -0.169 3.793 3.960 0.004 0.000 0.230 259 G HA3 -0.169 3.793 3.960 0.004 0.000 0.230 259 G C 0.015 174.923 174.900 0.015 0.000 1.248 259 G CA -0.030 45.094 45.100 0.040 0.000 0.863 259 G HN 0.364 nan 8.290 nan 0.000 0.549 260 E N 0.075 120.268 120.200 -0.012 0.000 2.601 260 E HA 0.141 4.494 4.350 0.004 0.000 0.219 260 E C 0.235 176.834 176.600 -0.001 0.000 0.964 260 E CA -0.287 56.107 56.400 -0.011 0.000 1.050 260 E CB 0.632 30.314 29.700 -0.031 0.000 1.068 260 E HN 0.429 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.605 118.600 0.009 0.000 2.653 261 c HA 0.000 4.573 4.570 0.004 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.517 42.510 0.012 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568