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 1m2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVSAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAN QAFAELERLG VLKCLITQNV DATA SEQUENCE DDLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWFG EMLPPDVLDR AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 D N -0.435 119.995 120.400 0.050 0.000 2.437 2 D HA 0.375 4.796 4.640 -0.365 0.000 0.259 2 D C 0.899 177.211 176.300 0.020 0.000 1.118 2 D CA -0.210 53.818 54.000 0.046 0.000 1.017 2 D CB 1.088 41.938 40.800 0.085 0.000 1.120 2 D HN -0.082 nan 8.370 nan 0.000 0.541 3 E N 0.272 120.481 120.200 0.014 0.000 2.085 3 E HA -0.179 3.952 4.350 -0.365 0.000 0.194 3 E C 1.672 178.279 176.600 0.010 0.000 0.994 3 E CA 1.191 57.590 56.400 -0.002 0.000 0.801 3 E CB -0.194 29.505 29.700 -0.001 0.000 0.743 3 E HN 0.536 nan 8.360 nan 0.000 0.453 4 K N 0.435 120.869 120.400 0.057 0.000 2.057 4 K HA -0.147 3.954 4.320 -0.365 0.000 0.207 4 K C 2.251 178.866 176.600 0.025 0.000 1.049 4 K CA 0.814 57.159 56.287 0.096 0.000 0.931 4 K CB -0.280 32.340 32.500 0.199 0.000 0.714 4 K HN 0.014 nan 8.250 nan 0.000 0.440 5 L N 1.734 122.901 121.223 -0.093 0.000 1.994 5 L HA -0.167 3.954 4.340 -0.365 0.000 0.208 5 L C 1.964 178.671 176.870 -0.273 0.000 1.071 5 L CA 1.587 56.122 54.840 -0.509 0.000 0.745 5 L CB -0.551 41.209 42.059 -0.498 0.000 0.892 5 L HN 0.123 nan 8.230 nan 0.000 0.431 6 L N -0.424 120.719 121.223 -0.134 0.000 2.042 6 L HA -0.274 3.847 4.340 -0.365 0.000 0.210 6 L C 2.684 179.514 176.870 -0.067 0.000 1.076 6 L CA 1.946 56.739 54.840 -0.078 0.000 0.749 6 L CB -0.779 41.257 42.059 -0.038 0.000 0.893 6 L HN 0.384 nan 8.230 nan 0.000 0.432 7 K N -0.087 120.283 120.400 -0.050 0.000 2.026 7 K HA -0.174 3.927 4.320 -0.365 0.000 0.208 7 K C 2.040 178.624 176.600 -0.027 0.000 1.048 7 K CA 1.962 58.234 56.287 -0.026 0.000 0.929 7 K CB -0.091 32.407 32.500 -0.003 0.000 0.713 7 K HN 0.184 nan 8.250 nan 0.000 0.439 8 T N 1.548 116.077 114.554 -0.041 0.000 2.699 8 T HA -0.157 3.974 4.350 -0.365 0.000 0.268 8 T C 1.822 176.496 174.700 -0.043 0.000 1.036 8 T CA 1.719 63.803 62.100 -0.027 0.000 1.147 8 T CB -0.158 68.685 68.868 -0.043 0.000 0.862 8 T HN 0.213 nan 8.240 nan 0.000 0.446 9 I N 1.003 121.525 120.570 -0.080 0.000 2.235 9 I HA -0.061 3.890 4.170 -0.365 0.000 0.241 9 I C 2.976 179.066 176.117 -0.046 0.000 1.085 9 I CA 0.977 62.236 61.300 -0.069 0.000 1.378 9 I CB -0.545 37.399 38.000 -0.094 0.000 1.076 9 I HN 0.163 nan 8.210 nan 0.000 0.415 10 A N 0.393 123.188 122.820 -0.042 0.000 1.940 10 A HA -0.178 3.923 4.320 -0.365 0.000 0.219 10 A C 2.039 179.612 177.584 -0.019 0.000 1.176 10 A CA 1.582 53.601 52.037 -0.029 0.000 0.631 10 A CB -0.357 18.628 19.000 -0.025 0.000 0.814 10 A HN 0.377 nan 8.150 nan 0.000 0.446 11 E N 0.827 121.020 120.200 -0.013 0.000 2.479 11 E HA 0.038 4.169 4.350 -0.365 0.000 0.193 11 E C 0.697 177.301 176.600 0.006 0.000 1.049 11 E CA 0.513 56.913 56.400 -0.002 0.000 0.870 11 E CB -0.280 29.422 29.700 0.004 0.000 0.944 11 E HN 0.676 nan 8.360 nan 0.000 0.492 12 S N 0.744 116.446 115.700 0.002 0.000 2.563 12 S HA 0.087 4.338 4.470 -0.365 0.000 0.284 12 S C 0.846 175.461 174.600 0.025 0.000 1.331 12 S CA -0.188 58.021 58.200 0.015 0.000 1.047 12 S CB 1.233 64.435 63.200 0.004 0.000 0.859 12 S HN -0.152 nan 8.310 nan 0.000 0.514 13 K N 0.635 121.069 120.400 0.057 0.000 2.308 13 K HA 0.252 4.353 4.320 -0.365 0.000 0.197 13 K C -0.410 176.284 176.600 0.155 0.000 1.049 13 K CA 0.620 56.959 56.287 0.086 0.000 0.991 13 K CB 0.066 32.619 32.500 0.089 0.000 0.836 13 K HN 0.741 nan 8.250 nan 0.000 0.500 14 Y N 0.585 120.887 120.300 0.002 0.000 2.517 14 Y HA 0.311 4.643 4.550 -0.365 0.000 0.328 14 Y C -1.521 174.381 175.900 0.003 0.000 1.130 14 Y CA -0.969 57.131 58.100 0.001 0.000 1.280 14 Y CB 0.651 39.111 38.460 0.000 0.000 1.101 14 Y HN -0.136 nan 8.280 nan 0.000 0.610 15 L N 5.519 126.663 121.223 -0.132 0.000 2.326 15 L HA 0.775 4.896 4.340 -0.365 0.000 0.278 15 L C -0.529 176.256 176.870 -0.142 0.000 1.092 15 L CA -0.506 54.287 54.840 -0.079 0.000 0.810 15 L CB 0.602 42.625 42.059 -0.061 0.000 1.153 15 L HN 0.371 nan 8.230 nan 0.000 0.439 16 V N 2.027 121.916 119.914 -0.042 0.000 3.155 16 V HA 1.036 4.937 4.120 -0.365 0.000 0.313 16 V C -0.628 175.463 176.094 -0.004 0.000 1.162 16 V CA -0.248 62.026 62.300 -0.043 0.000 1.048 16 V CB 1.522 33.353 31.823 0.014 0.000 1.092 16 V HN 0.970 nan 8.190 nan 0.000 0.447 17 A N 1.310 124.110 122.820 -0.033 0.000 2.539 17 A HA 0.906 5.007 4.320 -0.365 0.000 0.296 17 A C -1.566 175.954 177.584 -0.106 0.000 1.073 17 A CA -0.599 51.421 52.037 -0.028 0.000 0.700 17 A CB 1.823 20.828 19.000 0.009 0.000 1.296 17 A HN 1.817 nan 8.150 nan 0.000 0.405 18 L N 1.789 122.964 121.223 -0.080 0.000 2.372 18 L HA 0.762 4.884 4.340 -0.365 0.000 0.274 18 L C 0.076 176.884 176.870 -0.104 0.000 0.988 18 L CA 0.267 55.047 54.840 -0.100 0.000 0.833 18 L CB 1.803 43.834 42.059 -0.047 0.000 1.236 18 L HN 0.942 nan 8.230 nan 0.000 0.410 19 T N 1.387 115.849 114.554 -0.153 0.000 2.932 19 T HA 0.974 5.105 4.350 -0.365 0.000 0.289 19 T C 0.014 174.690 174.700 -0.041 0.000 1.039 19 T CA -0.223 61.819 62.100 -0.097 0.000 1.024 19 T CB 1.805 70.600 68.868 -0.122 0.000 1.090 19 T HN 0.829 nan 8.240 nan 0.000 0.496 20 G N -0.585 108.219 108.800 0.005 0.000 3.105 20 G HA2 0.616 4.357 3.960 -0.365 0.000 0.277 20 G HA3 0.616 4.357 3.960 -0.365 0.000 0.277 20 G C 0.937 175.865 174.900 0.046 0.000 1.375 20 G CA -0.456 44.668 45.100 0.039 0.000 0.962 20 G HN 1.006 nan 8.290 nan 0.000 0.541 21 A N -0.847 122.034 122.820 0.101 0.000 2.032 21 A HA 0.067 4.168 4.320 -0.365 0.000 0.221 21 A C 2.462 180.032 177.584 -0.023 0.000 1.165 21 A CA 2.514 54.574 52.037 0.037 0.000 0.645 21 A CB -0.932 18.104 19.000 0.059 0.000 0.807 21 A HN 1.308 nan 8.150 nan 0.000 0.453 22 G N -0.862 107.947 108.800 0.016 0.000 2.448 22 G HA2 -0.046 3.695 3.960 -0.365 0.000 0.219 22 G HA3 -0.046 3.695 3.960 -0.365 0.000 0.219 22 G C 1.286 176.192 174.900 0.009 0.000 1.127 22 G CA 1.106 46.212 45.100 0.010 0.000 0.766 22 G HN 0.370 nan 8.290 nan 0.000 0.552 23 V N 0.640 120.563 119.914 0.014 0.000 3.217 23 V HA -0.020 3.881 4.120 -0.365 0.000 0.264 23 V C 2.418 178.490 176.094 -0.037 0.000 1.135 23 V CA 1.753 64.073 62.300 0.033 0.000 1.142 23 V CB 0.326 32.192 31.823 0.072 0.000 0.754 23 V HN 0.308 nan 8.190 nan 0.000 0.484 24 S N -0.160 115.490 115.700 -0.084 0.000 2.524 24 S HA 0.279 4.530 4.470 -0.365 0.000 0.215 24 S C 2.116 176.654 174.600 -0.103 0.000 0.986 24 S CA 0.542 58.672 58.200 -0.117 0.000 0.911 24 S CB 0.437 63.544 63.200 -0.155 0.000 0.805 24 S HN 0.565 nan 8.310 nan 0.000 0.501 25 A N 2.221 124.991 122.820 -0.085 0.000 1.940 25 A HA -0.152 3.949 4.320 -0.365 0.000 0.219 25 A C 1.716 179.262 177.584 -0.064 0.000 1.176 25 A CA 1.323 53.311 52.037 -0.083 0.000 0.631 25 A CB -0.426 18.538 19.000 -0.059 0.000 0.814 25 A HN 0.523 nan 8.150 nan 0.000 0.446 26 E N -0.019 120.155 120.200 -0.044 0.000 2.511 26 E HA 0.035 4.166 4.350 -0.365 0.000 0.196 26 E C 0.897 177.473 176.600 -0.040 0.000 1.066 26 E CA 0.411 56.791 56.400 -0.033 0.000 0.871 26 E CB 0.014 29.704 29.700 -0.017 0.000 0.863 26 E HN 0.486 nan 8.360 nan 0.000 0.520 27 S N -0.653 115.013 115.700 -0.058 0.000 2.557 27 S HA 0.196 4.447 4.470 -0.365 0.000 0.223 27 S C 1.139 175.694 174.600 -0.076 0.000 0.969 27 S CA 0.378 58.541 58.200 -0.061 0.000 0.927 27 S CB 1.061 64.218 63.200 -0.071 0.000 0.806 27 S HN 0.483 nan 8.310 nan 0.000 0.489 28 G N 1.744 110.496 108.800 -0.080 0.000 2.141 28 G HA2 -0.184 3.557 3.960 -0.365 0.000 0.242 28 G HA3 -0.184 3.557 3.960 -0.365 0.000 0.242 28 G C -0.118 174.703 174.900 -0.133 0.000 0.982 28 G CA -0.408 44.639 45.100 -0.088 0.000 0.662 28 G HN 0.415 nan 8.290 nan 0.000 0.527 29 I N 2.586 123.061 120.570 -0.160 0.000 2.304 29 I HA 0.325 4.276 4.170 -0.365 0.000 0.291 29 I C -1.427 174.549 176.117 -0.234 0.000 1.018 29 I CA -3.054 58.107 61.300 -0.232 0.000 1.260 29 I CB 0.663 38.513 38.000 -0.249 0.000 1.390 29 I HN -0.029 nan 8.210 nan 0.000 0.475 30 P HA 0.124 nan 4.420 nan 0.000 0.272 30 P C 0.041 177.131 177.300 -0.349 0.000 1.230 30 P CA -0.050 62.914 63.100 -0.228 0.000 0.788 30 P CB 0.623 32.220 31.700 -0.172 0.000 0.949 31 T N -1.437 112.954 114.554 -0.272 0.000 2.771 31 T HA 0.267 4.398 4.350 -0.365 0.000 0.290 31 T C 0.989 175.421 174.700 -0.447 0.000 1.005 31 T CA -0.124 61.778 62.100 -0.330 0.000 0.944 31 T CB 0.010 68.813 68.868 -0.108 0.000 1.147 31 T HN 0.158 nan 8.240 nan 0.000 0.534 32 F N 0.403 120.244 119.950 -0.181 0.000 2.317 32 F HA 0.345 4.668 4.527 -0.341 0.000 0.293 32 F C 1.785 177.536 175.800 -0.081 0.000 1.085 32 F CA 0.234 58.020 58.000 -0.356 0.000 1.390 32 F CB 0.022 38.723 39.000 -0.499 0.000 1.077 32 F HN 0.224 nan 8.300 nan 0.000 0.517 33 R N -0.814 119.808 120.500 0.202 0.000 2.902 33 R HA 0.650 4.772 4.340 -0.365 0.000 0.258 33 R C 0.091 176.463 176.300 0.120 0.000 1.071 33 R CA -0.279 55.941 56.100 0.201 0.000 1.024 33 R CB 1.453 31.892 30.300 0.233 0.000 1.184 33 R HN 0.206 nan 8.270 nan 0.000 0.492 34 G N 0.836 109.702 108.800 0.110 0.000 2.500 34 G HA2 -0.254 3.487 3.960 -0.365 0.000 0.209 34 G HA3 -0.254 3.487 3.960 -0.365 0.000 0.209 34 G C 0.246 175.184 174.900 0.064 0.000 1.283 34 G CA 0.088 45.233 45.100 0.075 0.000 0.960 34 G HN 0.620 nan 8.290 nan 0.000 0.528 35 K N -0.457 119.971 120.400 0.046 0.000 1.975 35 K HA -0.164 3.937 4.320 -0.365 0.000 0.230 35 K C 0.989 177.614 176.600 0.042 0.000 1.044 35 K CA 2.352 58.661 56.287 0.038 0.000 1.022 35 K CB -0.325 32.191 32.500 0.027 0.000 0.739 35 K HN 0.410 nan 8.250 nan 0.000 0.446 36 D N 0.505 120.925 120.400 0.032 0.000 2.690 36 D HA 0.165 4.586 4.640 -0.365 0.000 0.236 36 D C -0.296 176.028 176.300 0.039 0.000 1.218 36 D CA 0.112 54.135 54.000 0.037 0.000 0.829 36 D CB 0.169 40.983 40.800 0.025 0.000 1.009 36 D HN 0.386 nan 8.370 nan 0.000 0.482 37 G N 0.116 108.949 108.800 0.056 0.000 2.442 37 G HA2 0.167 3.908 3.960 -0.365 0.000 0.249 37 G HA3 0.167 3.908 3.960 -0.365 0.000 0.249 37 G C 1.270 176.243 174.900 0.120 0.000 1.263 37 G CA -0.537 44.594 45.100 0.052 0.000 0.846 37 G HN 0.240 nan 8.290 nan 0.000 0.555 38 L N 0.831 122.080 121.223 0.043 0.000 2.079 38 L HA -0.135 3.986 4.340 -0.365 0.000 0.210 38 L C 2.361 179.581 176.870 0.583 0.000 1.081 38 L CA 1.387 56.384 54.840 0.261 0.000 0.752 38 L CB -0.175 41.850 42.059 -0.056 0.000 0.896 38 L HN 0.727 nan 8.230 nan 0.000 0.433 39 W N -0.346 121.166 121.300 0.352 0.000 2.937 39 W HA -0.046 4.418 4.660 -0.326 0.000 0.245 39 W C 1.947 178.545 176.519 0.131 0.000 1.306 39 W CA -0.510 56.980 57.345 0.242 0.000 1.470 39 W CB -0.020 29.580 29.460 0.234 0.000 1.132 39 W HN 0.221 nan 8.180 nan 0.000 0.675 40 N N 0.305 119.215 118.700 0.350 0.000 2.373 40 N HA -0.012 4.509 4.740 -0.365 0.000 0.181 40 N C 1.657 177.225 175.510 0.096 0.000 1.082 40 N CA 0.691 53.850 53.050 0.181 0.000 0.885 40 N CB 0.225 38.795 38.487 0.138 0.000 0.977 40 N HN 0.161 nan 8.380 nan 0.000 0.462 41 R N -0.230 120.329 120.500 0.099 0.000 2.194 41 R HA 0.163 4.284 4.340 -0.365 0.000 0.194 41 R C -0.401 175.712 176.300 -0.311 0.000 0.985 41 R CA 0.652 56.660 56.100 -0.153 0.000 1.104 41 R CB -0.057 30.090 30.300 -0.256 0.000 1.092 41 R HN -0.052 nan 8.270 nan 0.000 0.555 42 Y N 0.665 121.106 120.300 0.235 0.000 2.420 42 Y HA 0.494 4.836 4.550 -0.347 0.000 0.334 42 Y C -0.026 175.920 175.900 0.078 0.000 1.094 42 Y CA -1.114 57.070 58.100 0.140 0.000 1.126 42 Y CB 1.206 39.764 38.460 0.162 0.000 1.217 42 Y HN -0.133 nan 8.280 nan 0.000 0.462 43 R N 4.089 124.595 120.500 0.011 0.000 2.216 43 R HA 0.247 4.368 4.340 -0.365 0.000 0.332 43 R C -2.159 173.893 176.300 -0.414 0.000 1.056 43 R CA -1.596 54.401 56.100 -0.171 0.000 0.901 43 R CB 0.661 30.860 30.300 -0.167 0.000 1.039 43 R HN 0.375 nan 8.270 nan 0.000 0.456 44 P HA -0.123 nan 4.420 nan 0.000 0.219 44 P C -0.058 176.827 177.300 -0.693 0.000 1.146 44 P CA 1.098 63.503 63.100 -1.159 0.000 0.808 44 P CB 0.314 31.028 31.700 -1.643 0.000 0.779 45 E N -0.560 119.324 120.200 -0.526 0.000 2.409 45 E HA -0.125 4.006 4.350 -0.365 0.000 0.198 45 E C 1.413 177.834 176.600 -0.298 0.000 1.024 45 E CA 0.855 57.030 56.400 -0.376 0.000 0.861 45 E CB -0.346 29.177 29.700 -0.296 0.000 0.788 45 E HN 0.457 nan 8.360 nan 0.000 0.521 46 E N -0.906 119.106 120.200 -0.313 0.000 2.485 46 E HA 0.184 4.315 4.350 -0.365 0.000 0.213 46 E C 1.039 177.465 176.600 -0.289 0.000 0.923 46 E CA 0.088 56.338 56.400 -0.249 0.000 1.054 46 E CB 0.622 30.208 29.700 -0.190 0.000 1.077 46 E HN 0.160 nan 8.360 nan 0.000 0.509 47 L N -0.436 120.549 121.223 -0.396 0.000 2.920 47 L HA 0.396 4.517 4.340 -0.365 0.000 0.257 47 L C 0.859 177.538 176.870 -0.319 0.000 1.150 47 L CA 0.010 54.609 54.840 -0.401 0.000 0.959 47 L CB 1.071 42.656 42.059 -0.790 0.000 1.321 47 L HN -0.064 nan 8.230 nan 0.000 0.555 48 A N 1.495 124.067 122.820 -0.414 0.000 2.959 48 A HA 0.426 4.528 4.320 -0.365 0.000 0.280 48 A C -0.489 176.927 177.584 -0.279 0.000 0.953 48 A CA -0.404 51.464 52.037 -0.283 0.000 1.047 48 A CB -0.225 18.868 19.000 0.156 0.000 1.147 48 A HN 0.337 nan 8.150 nan 0.000 0.489 49 N N -0.711 117.609 118.700 -0.634 0.000 2.555 49 N HA 0.216 4.737 4.740 -0.365 0.000 0.265 49 N C -2.958 172.371 175.510 -0.303 0.000 1.135 49 N CA -1.093 51.811 53.050 -0.243 0.000 0.925 49 N CB 1.534 39.952 38.487 -0.116 0.000 1.662 49 N HN -0.112 nan 8.380 nan 0.000 0.489 50 P HA -0.201 nan 4.420 nan 0.000 0.217 50 P C 0.906 178.257 177.300 0.084 0.000 1.148 50 P CA 1.599 64.801 63.100 0.170 0.000 0.828 50 P CB 0.492 32.336 31.700 0.240 0.000 0.783 51 Q N 0.426 120.231 119.800 0.009 0.000 2.050 51 Q HA -0.067 4.054 4.340 -0.365 0.000 0.202 51 Q C 2.565 178.539 176.000 -0.044 0.000 0.980 51 Q CA 2.215 58.011 55.803 -0.012 0.000 0.840 51 Q CB -1.633 27.084 28.738 -0.035 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.424 52 A N -0.272 122.485 122.820 -0.106 0.000 1.933 52 A HA -0.173 3.928 4.320 -0.365 0.000 0.218 52 A C 1.971 179.507 177.584 -0.081 0.000 1.175 52 A CA 1.327 53.288 52.037 -0.126 0.000 0.628 52 A CB -0.822 18.055 19.000 -0.205 0.000 0.814 52 A HN 0.415 nan 8.150 nan 0.000 0.444 53 F N 0.969 120.756 119.950 -0.272 0.000 2.134 53 F HA -0.028 4.282 4.527 -0.362 0.000 0.299 53 F C 2.470 178.249 175.800 -0.036 0.000 1.097 53 F CA 0.999 58.885 58.000 -0.191 0.000 1.264 53 F CB -0.446 38.396 39.000 -0.264 0.000 1.001 53 F HN 0.237 nan 8.300 nan 0.000 0.479 54 A N -0.052 122.753 122.820 -0.025 0.000 1.930 54 A HA -0.187 3.914 4.320 -0.365 0.000 0.217 54 A C 2.304 179.824 177.584 -0.108 0.000 1.175 54 A CA 1.688 53.678 52.037 -0.078 0.000 0.627 54 A CB -0.748 18.268 19.000 0.026 0.000 0.815 54 A HN 0.457 nan 8.150 nan 0.000 0.443 55 K N -1.258 119.092 120.400 -0.083 0.000 2.062 55 K HA -0.130 3.971 4.320 -0.365 0.000 0.205 55 K C -0.367 176.185 176.600 -0.080 0.000 1.051 55 K CA 1.544 57.789 56.287 -0.070 0.000 0.941 55 K CB 0.116 32.581 32.500 -0.059 0.000 0.719 55 K HN 0.294 nan 8.250 nan 0.000 0.440 56 D N -0.508 119.833 120.400 -0.099 0.000 2.586 56 D HA 0.134 4.555 4.640 -0.365 0.000 0.254 56 D C -2.153 174.093 176.300 -0.090 0.000 1.248 56 D CA -1.695 52.262 54.000 -0.072 0.000 0.843 56 D CB 1.541 42.324 40.800 -0.027 0.000 1.332 56 D HN -0.005 nan 8.370 nan 0.000 0.523 57 P HA -0.130 nan 4.420 nan 0.000 0.220 57 P C 1.220 178.610 177.300 0.149 0.000 1.148 57 P CA 0.704 63.616 63.100 -0.313 0.000 0.803 57 P CB 0.772 32.131 31.700 -0.568 0.000 0.782 58 E N 0.577 120.854 120.200 0.128 0.000 2.072 58 E HA -0.178 3.953 4.350 -0.365 0.000 0.191 58 E C 2.243 178.995 176.600 0.254 0.000 0.985 58 E CA 0.939 57.464 56.400 0.209 0.000 0.801 58 E CB -0.096 29.674 29.700 0.116 0.000 0.750 58 E HN 0.102 nan 8.360 nan 0.000 0.452 59 K N 0.102 120.610 120.400 0.180 0.000 2.057 59 K HA -0.105 3.996 4.320 -0.365 0.000 0.206 59 K C 2.034 178.804 176.600 0.283 0.000 1.050 59 K CA 1.189 57.588 56.287 0.186 0.000 0.935 59 K CB 0.095 32.654 32.500 0.099 0.000 0.715 59 K HN -0.001 nan 8.250 nan 0.000 0.439 60 V N -0.072 120.018 119.914 0.294 0.000 2.343 60 V HA -0.236 3.665 4.120 -0.365 0.000 0.247 60 V C 1.850 178.310 176.094 0.611 0.000 1.051 60 V CA 1.824 64.371 62.300 0.411 0.000 1.036 60 V CB -0.555 31.513 31.823 0.407 0.000 0.654 60 V HN 0.472 nan 8.190 nan 0.000 0.451 61 W N 0.575 122.182 121.300 0.512 0.000 2.388 61 W HA -0.168 4.269 4.660 -0.371 0.000 0.294 61 W C 2.654 179.404 176.519 0.384 0.000 1.212 61 W CA 1.770 59.398 57.345 0.472 0.000 1.271 61 W CB 0.043 29.721 29.460 0.362 0.000 1.126 61 W HN 0.125 nan 8.180 nan 0.000 0.535 62 K N -0.708 120.037 120.400 0.574 0.000 2.097 62 K HA -0.259 3.842 4.320 -0.365 0.000 0.206 62 K C 1.866 178.715 176.600 0.415 0.000 1.049 62 K CA 1.798 58.329 56.287 0.406 0.000 0.933 62 K CB -0.726 31.941 32.500 0.277 0.000 0.717 62 K HN 0.180 nan 8.250 nan 0.000 0.442 63 W N 0.553 121.998 121.300 0.242 0.000 2.379 63 W HA -0.152 4.339 4.660 -0.282 0.000 0.307 63 W C 1.529 178.122 176.519 0.125 0.000 1.200 63 W CA 1.486 58.922 57.345 0.153 0.000 1.297 63 W CB -0.385 29.084 29.460 0.014 0.000 1.140 63 W HN 0.076 nan 8.180 nan 0.000 0.507 64 Y N 0.077 120.599 120.300 0.370 0.000 2.242 64 Y HA -0.141 4.184 4.550 -0.374 0.000 0.291 64 Y C 2.569 178.523 175.900 0.091 0.000 1.137 64 Y CA 1.949 60.130 58.100 0.134 0.000 1.181 64 Y CB -1.106 37.426 38.460 0.121 0.000 0.989 64 Y HN 0.011 nan 8.280 nan 0.000 0.527 65 A N -0.670 122.399 122.820 0.416 0.000 1.933 65 A HA -0.241 3.860 4.320 -0.365 0.000 0.218 65 A C 1.916 179.576 177.584 0.126 0.000 1.175 65 A CA 1.564 53.787 52.037 0.310 0.000 0.628 65 A CB -1.240 17.971 19.000 0.352 0.000 0.814 65 A HN 0.731 nan 8.150 nan 0.000 0.444 66 W N 0.955 122.189 121.300 -0.111 0.000 2.379 66 W HA -0.123 4.404 4.660 -0.221 0.000 0.307 66 W C 2.059 178.361 176.519 -0.363 0.000 1.200 66 W CA 1.658 58.868 57.345 -0.225 0.000 1.297 66 W CB -0.164 29.135 29.460 -0.269 0.000 1.140 66 W HN 0.152 nan 8.180 nan 0.000 0.507 67 R N 0.101 120.192 120.500 -0.681 0.000 2.096 67 R HA -0.120 4.001 4.340 -0.365 0.000 0.235 67 R C 2.176 178.080 176.300 -0.660 0.000 1.127 67 R CA 1.898 57.451 56.100 -0.910 0.000 0.968 67 R CB -1.446 28.285 30.300 -0.948 0.000 0.861 67 R HN 0.365 nan 8.270 nan 0.000 0.440 68 M N 0.306 119.594 119.600 -0.519 0.000 2.086 68 M HA -0.170 4.092 4.480 -0.365 0.000 0.261 68 M C 2.265 177.946 176.300 -1.033 0.000 1.067 68 M CA 1.757 56.549 55.300 -0.847 0.000 1.116 68 M CB -0.334 31.933 32.600 -0.555 0.000 1.348 68 M HN 0.172 nan 8.290 nan 0.000 0.407 69 E N 0.543 120.438 120.200 -0.508 0.000 2.058 69 E HA -0.226 3.905 4.350 -0.365 0.000 0.194 69 E C 1.907 178.332 176.600 -0.291 0.000 0.997 69 E CA 1.174 57.412 56.400 -0.269 0.000 0.801 69 E CB 0.178 29.829 29.700 -0.083 0.000 0.746 69 E HN 0.240 nan 8.360 nan 0.000 0.450 70 K N 0.294 120.435 120.400 -0.431 0.000 2.032 70 K HA -0.127 3.974 4.320 -0.365 0.000 0.209 70 K C 2.237 178.653 176.600 -0.307 0.000 1.048 70 K CA 1.134 57.179 56.287 -0.403 0.000 0.927 70 K CB -0.630 31.492 32.500 -0.631 0.000 0.712 70 K HN 0.147 nan 8.250 nan 0.000 0.441 71 V N 0.931 120.617 119.914 -0.379 0.000 2.307 71 V HA -0.177 3.724 4.120 -0.365 0.000 0.245 71 V C 2.207 178.303 176.094 0.004 0.000 1.045 71 V CA 1.528 63.693 62.300 -0.225 0.000 1.024 71 V CB -0.571 31.098 31.823 -0.257 0.000 0.651 71 V HN 0.191 nan 8.190 nan 0.000 0.449 72 F N 0.490 120.391 119.950 -0.082 0.000 2.216 72 F HA -0.161 4.197 4.527 -0.282 0.000 0.300 72 F C 2.120 177.892 175.800 -0.046 0.000 1.085 72 F CA 1.399 59.370 58.000 -0.049 0.000 1.326 72 F CB -0.372 38.611 39.000 -0.028 0.000 1.027 72 F HN 0.293 nan 8.300 nan 0.000 0.497 73 N N -0.087 118.679 118.700 0.110 0.000 2.412 73 N HA 0.142 4.663 4.740 -0.365 0.000 0.184 73 N C 0.458 175.972 175.510 0.006 0.000 1.101 73 N CA -0.314 52.764 53.050 0.046 0.000 0.881 73 N CB 0.215 38.711 38.487 0.014 0.000 0.969 73 N HN 0.044 nan 8.380 nan 0.000 0.459 74 A N 0.568 123.380 122.820 -0.013 0.000 2.287 74 A HA 0.328 4.429 4.320 -0.365 0.000 0.273 74 A C -0.059 177.518 177.584 -0.012 0.000 1.091 74 A CA -0.176 51.841 52.037 -0.034 0.000 0.817 74 A CB 0.621 19.578 19.000 -0.072 0.000 1.069 74 A HN 0.010 nan 8.150 nan 0.000 0.492 75 Q N -0.106 119.682 119.800 -0.019 0.000 2.348 75 Q HA 0.469 4.591 4.340 -0.365 0.000 0.271 75 Q C -2.621 173.370 176.000 -0.015 0.000 1.067 75 Q CA -2.059 53.738 55.803 -0.009 0.000 0.839 75 Q CB 1.065 29.799 28.738 -0.007 0.000 1.354 75 Q HN 0.417 nan 8.270 nan 0.000 0.447 76 P HA 0.003 nan 4.420 nan 0.000 0.269 76 P C -0.533 176.767 177.300 -0.001 0.000 1.209 76 P CA 0.013 63.111 63.100 -0.004 0.000 0.776 76 P CB 0.526 32.236 31.700 0.017 0.000 0.876 77 N N 1.201 119.902 118.700 0.002 0.000 2.604 77 N HA 0.240 4.761 4.740 -0.365 0.000 0.297 77 N C 0.722 176.244 175.510 0.020 0.000 1.266 77 N CA -0.587 52.465 53.050 0.004 0.000 0.961 77 N CB 0.387 38.872 38.487 -0.004 0.000 1.166 77 N HN -0.011 nan 8.380 nan 0.000 0.601 78 K N -0.572 119.834 120.400 0.009 0.000 2.103 78 K HA -0.090 4.011 4.320 -0.365 0.000 0.207 78 K C 1.763 178.371 176.600 0.013 0.000 1.048 78 K CA 1.518 57.806 56.287 0.001 0.000 0.930 78 K CB -1.002 31.488 32.500 -0.017 0.000 0.716 78 K HN 0.668 nan 8.250 nan 0.000 0.444 79 A N 1.774 124.621 122.820 0.044 0.000 1.898 79 A HA -0.192 3.909 4.320 -0.365 0.000 0.216 79 A C 2.002 179.735 177.584 0.248 0.000 1.181 79 A CA 1.824 53.922 52.037 0.101 0.000 0.620 79 A CB -0.775 18.324 19.000 0.165 0.000 0.819 79 A HN 0.463 nan 8.150 nan 0.000 0.442 80 N N -0.931 117.903 118.700 0.223 0.000 2.069 80 N HA -0.207 4.314 4.740 -0.365 0.000 0.191 80 N C 1.995 177.634 175.510 0.214 0.000 1.031 80 N CA 1.510 54.726 53.050 0.277 0.000 0.852 80 N CB -0.178 38.386 38.487 0.128 0.000 1.018 80 N HN 0.442 nan 8.380 nan 0.000 0.423 81 Q N 0.713 120.578 119.800 0.107 0.000 2.084 81 Q HA 0.021 4.142 4.340 -0.365 0.000 0.202 81 Q C 1.983 178.004 176.000 0.035 0.000 0.978 81 Q CA 1.566 57.405 55.803 0.059 0.000 0.844 81 Q CB -0.398 28.353 28.738 0.022 0.000 0.898 81 Q HN 0.419 nan 8.270 nan 0.000 0.426 82 A N -0.891 121.924 122.820 -0.009 0.000 1.902 82 A HA -0.155 3.946 4.320 -0.365 0.000 0.217 82 A C 1.932 179.438 177.584 -0.130 0.000 1.181 82 A CA 1.304 53.272 52.037 -0.115 0.000 0.623 82 A CB -0.889 17.975 19.000 -0.226 0.000 0.818 82 A HN 0.438 nan 8.150 nan 0.000 0.443 83 F N 0.075 120.017 119.950 -0.014 0.000 2.146 83 F HA -0.107 4.203 4.527 -0.362 0.000 0.298 83 F C 2.803 178.571 175.800 -0.053 0.000 1.096 83 F CA 1.046 59.020 58.000 -0.045 0.000 1.275 83 F CB -0.220 38.744 39.000 -0.060 0.000 1.008 83 F HN 0.272 nan 8.300 nan 0.000 0.480 84 A N -0.280 122.635 122.820 0.158 0.000 1.902 84 A HA -0.248 3.853 4.320 -0.365 0.000 0.217 84 A C 1.988 179.590 177.584 0.031 0.000 1.181 84 A CA 1.968 54.051 52.037 0.076 0.000 0.623 84 A CB -0.717 18.325 19.000 0.070 0.000 0.818 84 A HN 0.361 nan 8.150 nan 0.000 0.443 85 E N -0.335 119.873 120.200 0.013 0.000 2.106 85 E HA -0.141 3.991 4.350 -0.365 0.000 0.192 85 E C 1.713 178.297 176.600 -0.027 0.000 0.984 85 E CA 1.070 57.461 56.400 -0.014 0.000 0.806 85 E CB -0.394 29.288 29.700 -0.030 0.000 0.750 85 E HN 0.372 nan 8.360 nan 0.000 0.458 86 L N 1.027 122.227 121.223 -0.038 0.000 2.191 86 L HA -0.072 4.050 4.340 -0.365 0.000 0.212 86 L C 2.149 179.000 176.870 -0.033 0.000 1.103 86 L CA 2.001 56.811 54.840 -0.050 0.000 0.769 86 L CB -0.425 41.587 42.059 -0.078 0.000 0.908 86 L HN 0.309 nan 8.230 nan 0.000 0.438 87 E N -0.841 119.351 120.200 -0.014 0.000 2.076 87 E HA -0.224 3.908 4.350 -0.365 0.000 0.190 87 E C 2.374 178.958 176.600 -0.026 0.000 0.979 87 E CA 0.409 56.794 56.400 -0.026 0.000 0.807 87 E CB -0.105 29.584 29.700 -0.018 0.000 0.761 87 E HN 0.435 nan 8.360 nan 0.000 0.454 88 R N 0.521 121.011 120.500 -0.017 0.000 2.105 88 R HA -0.099 4.022 4.340 -0.365 0.000 0.239 88 R C 2.275 178.563 176.300 -0.020 0.000 1.135 88 R CA 1.161 57.252 56.100 -0.016 0.000 0.967 88 R CB -0.208 30.085 30.300 -0.011 0.000 0.861 88 R HN 0.262 nan 8.270 nan 0.000 0.442 89 L N -0.370 120.838 121.223 -0.025 0.000 2.549 89 L HA 0.048 4.169 4.340 -0.365 0.000 0.229 89 L C 1.356 178.209 176.870 -0.029 0.000 1.158 89 L CA 0.809 55.633 54.840 -0.026 0.000 0.842 89 L CB -0.077 41.964 42.059 -0.031 0.000 0.952 89 L HN 0.652 nan 8.230 nan 0.000 0.452 90 G N -0.979 107.800 108.800 -0.035 0.000 2.157 90 G HA2 -0.268 3.474 3.960 -0.365 0.000 0.248 90 G HA3 -0.268 3.474 3.960 -0.365 0.000 0.248 90 G C 0.693 175.557 174.900 -0.059 0.000 0.979 90 G CA 0.378 45.453 45.100 -0.042 0.000 0.650 90 G HN 0.148 nan 8.290 nan 0.000 0.529 91 V N -0.029 119.848 119.914 -0.061 0.000 2.331 91 V HA 0.270 4.172 4.120 -0.365 0.000 0.242 91 V C 1.530 177.560 176.094 -0.107 0.000 1.034 91 V CA 1.420 63.677 62.300 -0.072 0.000 1.027 91 V CB -0.262 31.526 31.823 -0.059 0.000 0.667 91 V HN 0.431 nan 8.190 nan 0.000 0.457 92 L N 1.554 122.722 121.223 -0.091 0.000 2.369 92 L HA 0.255 4.376 4.340 -0.365 0.000 0.279 92 L C 1.090 177.861 176.870 -0.165 0.000 1.108 92 L CA 0.381 55.158 54.840 -0.105 0.000 0.852 92 L CB 0.475 42.517 42.059 -0.028 0.000 1.169 92 L HN -0.001 nan 8.230 nan 0.000 0.452 93 K N 3.698 123.922 120.400 -0.294 0.000 2.211 93 K HA 0.174 4.275 4.320 -0.365 0.000 0.201 93 K C 0.066 176.532 176.600 -0.224 0.000 1.052 93 K CA 0.483 56.544 56.287 -0.376 0.000 0.973 93 K CB -0.166 31.752 32.500 -0.970 0.000 0.766 93 K HN 0.616 nan 8.250 nan 0.000 0.466 94 C N 0.513 119.704 119.300 -0.182 0.000 3.090 94 C HA 0.527 4.768 4.460 -0.365 0.000 0.347 94 C C -1.657 173.256 174.990 -0.128 0.000 1.147 94 C CA -1.063 57.890 59.018 -0.108 0.000 1.305 94 C CB 0.627 28.345 27.740 -0.038 0.000 1.692 94 C HN 0.382 nan 8.230 nan 0.000 0.506 95 L N 6.507 127.629 121.223 -0.169 0.000 2.316 95 L HA 0.660 4.781 4.340 -0.365 0.000 0.280 95 L C -0.804 175.903 176.870 -0.272 0.000 1.006 95 L CA -0.476 54.197 54.840 -0.278 0.000 0.836 95 L CB 0.788 42.591 42.059 -0.428 0.000 1.221 95 L HN 0.684 nan 8.230 nan 0.000 0.418 96 I N 4.122 124.552 120.570 -0.233 0.000 2.315 96 I HA 0.308 4.259 4.170 -0.365 0.000 0.291 96 I C 0.227 176.194 176.117 -0.249 0.000 1.006 96 I CA -0.016 61.162 61.300 -0.204 0.000 1.265 96 I CB 1.742 39.664 38.000 -0.131 0.000 1.387 96 I HN 0.482 nan 8.210 nan 0.000 0.475 97 T N 4.132 118.514 114.554 -0.287 0.000 2.907 97 T HA 0.311 4.442 4.350 -0.365 0.000 0.292 97 T C 0.291 174.818 174.700 -0.289 0.000 1.043 97 T CA -0.380 61.565 62.100 -0.259 0.000 1.003 97 T CB 1.718 70.457 68.868 -0.216 0.000 1.084 97 T HN 0.661 nan 8.240 nan 0.000 0.483 98 Q N 1.381 121.029 119.800 -0.254 0.000 2.356 98 Q HA 0.217 4.338 4.340 -0.365 0.000 0.205 98 Q C 0.017 175.962 176.000 -0.092 0.000 0.901 98 Q CA -0.221 55.336 55.803 -0.410 0.000 0.938 98 Q CB 0.345 28.884 28.738 -0.331 0.000 1.081 98 Q HN 0.468 nan 8.270 nan 0.000 0.517 99 N N 0.808 119.499 118.700 -0.015 0.000 2.518 99 N HA -0.013 4.508 4.740 -0.365 0.000 0.266 99 N C 0.743 176.375 175.510 0.203 0.000 1.196 99 N CA 0.091 53.199 53.050 0.096 0.000 0.947 99 N CB 1.530 40.023 38.487 0.009 0.000 1.098 99 N HN -0.017 nan 8.380 nan 0.000 0.450 100 V N -2.314 117.722 119.914 0.203 0.000 3.647 100 V HA 0.097 3.998 4.120 -0.365 0.000 0.279 100 V C 0.371 176.532 176.094 0.113 0.000 1.314 100 V CA -0.125 62.282 62.300 0.177 0.000 1.125 100 V CB -0.931 30.990 31.823 0.163 0.000 0.907 100 V HN 0.577 nan 8.190 nan 0.000 0.434 101 D N 1.098 121.556 120.400 0.096 0.000 2.411 101 D HA 0.227 4.648 4.640 -0.365 0.000 0.251 101 D C 0.233 176.602 176.300 0.115 0.000 1.201 101 D CA 0.049 54.081 54.000 0.054 0.000 0.996 101 D CB 0.508 41.290 40.800 -0.031 0.000 1.101 101 D HN 0.310 nan 8.370 nan 0.000 0.504 102 D N -0.268 120.188 120.400 0.093 0.000 2.593 102 D HA 0.039 4.460 4.640 -0.365 0.000 0.241 102 D C 1.223 177.560 176.300 0.062 0.000 1.257 102 D CA -0.282 53.780 54.000 0.102 0.000 0.828 102 D CB -0.461 40.379 40.800 0.066 0.000 1.049 102 D HN 0.388 nan 8.370 nan 0.000 0.490 103 L N -0.337 120.880 121.223 -0.010 0.000 2.141 103 L HA -0.103 4.019 4.340 -0.365 0.000 0.209 103 L C 2.115 178.978 176.870 -0.013 0.000 1.094 103 L CA 1.079 55.891 54.840 -0.048 0.000 0.763 103 L CB -0.553 41.432 42.059 -0.123 0.000 0.908 103 L HN 0.180 nan 8.230 nan 0.000 0.437 104 H N -0.368 118.712 119.070 0.017 0.000 2.326 104 H HA -0.153 4.196 4.556 -0.345 0.000 0.301 104 H C 2.250 177.589 175.328 0.018 0.000 1.081 104 H CA 1.179 57.224 56.048 -0.005 0.000 1.334 104 H CB 0.281 29.998 29.762 -0.073 0.000 1.385 104 H HN 0.228 nan 8.280 nan 0.000 0.504 105 E N 0.585 120.887 120.200 0.170 0.000 2.051 105 E HA -0.117 4.014 4.350 -0.365 0.000 0.192 105 E C 2.046 178.686 176.600 0.067 0.000 0.991 105 E CA 0.876 57.339 56.400 0.104 0.000 0.799 105 E CB 0.020 29.777 29.700 0.096 0.000 0.748 105 E HN 0.302 nan 8.360 nan 0.000 0.449 106 R N -0.207 120.327 120.500 0.056 0.000 2.285 106 R HA 0.075 4.196 4.340 -0.365 0.000 0.213 106 R C 1.702 178.024 176.300 0.038 0.000 1.068 106 R CA 0.805 56.925 56.100 0.034 0.000 1.004 106 R CB 0.013 30.327 30.300 0.023 0.000 0.873 106 R HN 0.106 nan 8.270 nan 0.000 0.467 107 A N -0.371 122.485 122.820 0.058 0.000 2.178 107 A HA 0.241 4.342 4.320 -0.365 0.000 0.211 107 A C 1.389 179.006 177.584 0.055 0.000 1.157 107 A CA 0.872 52.945 52.037 0.061 0.000 0.780 107 A CB 0.342 19.398 19.000 0.095 0.000 0.828 107 A HN 0.397 nan 8.150 nan 0.000 0.476 108 G N -1.426 107.405 108.800 0.052 0.000 2.192 108 G HA2 -0.164 3.577 3.960 -0.365 0.000 0.193 108 G HA3 -0.164 3.577 3.960 -0.365 0.000 0.193 108 G C 0.292 175.213 174.900 0.035 0.000 0.999 108 G CA 0.113 45.235 45.100 0.037 0.000 0.659 108 G HN 0.511 nan 8.290 nan 0.000 0.503 109 S N 0.111 115.840 115.700 0.049 0.000 2.549 109 S HA 0.426 4.677 4.470 -0.365 0.000 0.286 109 S C 1.441 176.048 174.600 0.012 0.000 1.314 109 S CA 0.369 58.581 58.200 0.020 0.000 1.062 109 S CB 1.431 64.630 63.200 -0.002 0.000 0.865 109 S HN 0.523 nan 8.310 nan 0.000 0.498 110 R N 1.942 122.438 120.500 -0.006 0.000 2.098 110 R HA 0.146 4.267 4.340 -0.365 0.000 0.203 110 R C 0.332 176.625 176.300 -0.011 0.000 1.166 110 R CA 0.021 56.119 56.100 -0.003 0.000 1.090 110 R CB -0.191 30.107 30.300 -0.005 0.000 0.992 110 R HN 0.444 nan 8.270 nan 0.000 0.477 111 N N 1.626 120.309 118.700 -0.029 0.000 2.807 111 N HA 0.106 4.627 4.740 -0.365 0.000 0.259 111 N C -1.542 173.929 175.510 -0.064 0.000 1.149 111 N CA 0.058 53.088 53.050 -0.034 0.000 1.042 111 N CB 0.495 38.962 38.487 -0.035 0.000 1.367 111 N HN -0.118 nan 8.380 nan 0.000 0.516 112 V N 3.983 123.868 119.914 -0.050 0.000 2.555 112 V HA 0.477 4.378 4.120 -0.365 0.000 0.302 112 V C 0.283 176.340 176.094 -0.062 0.000 1.038 112 V CA -0.792 61.449 62.300 -0.098 0.000 0.887 112 V CB 1.656 33.436 31.823 -0.072 0.000 0.991 112 V HN 0.345 nan 8.190 nan 0.000 0.434 113 I N 3.713 124.206 120.570 -0.128 0.000 2.362 113 I HA 0.380 4.331 4.170 -0.365 0.000 0.289 113 I C -0.690 175.332 176.117 -0.160 0.000 0.994 113 I CA -0.550 60.703 61.300 -0.078 0.000 1.158 113 I CB 1.308 39.267 38.000 -0.069 0.000 1.315 113 I HN 0.639 nan 8.210 nan 0.000 0.451 114 H N 6.554 125.593 119.070 -0.051 0.000 2.818 114 H HA 0.270 4.601 4.556 -0.376 0.000 0.269 114 H C 0.948 176.234 175.328 -0.069 0.000 1.277 114 H CA -0.214 55.800 56.048 -0.057 0.000 1.290 114 H CB 0.794 30.536 29.762 -0.034 0.000 1.479 114 H HN 0.568 nan 8.280 nan 0.000 0.507 115 L N 1.226 122.400 121.223 -0.082 0.000 2.079 115 L HA -0.201 3.920 4.340 -0.365 0.000 0.210 115 L C 0.863 177.788 176.870 0.092 0.000 1.081 115 L CA 1.532 56.327 54.840 -0.075 0.000 0.752 115 L CB -0.186 41.720 42.059 -0.254 0.000 0.896 115 L HN 0.745 nan 8.230 nan 0.000 0.433 116 H N -1.086 117.980 119.070 -0.007 0.000 2.486 116 H HA 0.355 4.688 4.556 -0.372 0.000 0.284 116 H C 1.014 176.308 175.328 -0.056 0.000 1.103 116 H CA -0.147 55.872 56.048 -0.048 0.000 1.089 116 H CB 0.375 30.102 29.762 -0.058 0.000 1.603 116 H HN 0.377 nan 8.280 nan 0.000 0.557 117 G N 0.910 109.758 108.800 0.079 0.000 2.615 117 G HA2 -0.201 3.540 3.960 -0.365 0.000 0.218 117 G HA3 -0.201 3.540 3.960 -0.365 0.000 0.218 117 G C -0.639 174.234 174.900 -0.044 0.000 1.339 117 G CA -0.238 44.844 45.100 -0.029 0.000 0.884 117 G HN 0.404 nan 8.290 nan 0.000 0.559 118 S N -1.725 113.893 115.700 -0.136 0.000 2.543 118 S HA 0.579 4.830 4.470 -0.365 0.000 0.271 118 S C 0.979 175.531 174.600 -0.082 0.000 1.148 118 S CA 0.090 58.191 58.200 -0.164 0.000 0.914 118 S CB 1.431 64.419 63.200 -0.353 0.000 1.096 118 S HN 1.130 nan 8.310 nan 0.000 0.471 119 L N 3.427 124.654 121.223 0.007 0.000 2.456 119 L HA 0.075 4.196 4.340 -0.365 0.000 0.224 119 L C 2.386 179.378 176.870 0.203 0.000 1.148 119 L CA 0.429 55.313 54.840 0.074 0.000 0.825 119 L CB -0.191 41.895 42.059 0.046 0.000 0.937 119 L HN 0.574 nan 8.230 nan 0.000 0.450 120 R N -0.412 120.176 120.500 0.146 0.000 2.236 120 R HA 0.101 4.222 4.340 -0.365 0.000 0.208 120 R C 0.253 176.561 176.300 0.013 0.000 1.036 120 R CA 0.331 56.498 56.100 0.112 0.000 1.001 120 R CB -0.167 30.118 30.300 -0.025 0.000 0.896 120 R HN 0.113 nan 8.270 nan 0.000 0.464 121 V N 1.563 121.442 119.914 -0.059 0.000 2.481 121 V HA 0.269 4.170 4.120 -0.365 0.000 0.286 121 V C 0.142 176.111 176.094 -0.207 0.000 1.042 121 V CA -0.592 61.618 62.300 -0.150 0.000 0.928 121 V CB 2.123 33.844 31.823 -0.171 0.000 0.986 121 V HN -0.236 nan 8.190 nan 0.000 0.462 122 V N 5.975 125.651 119.914 -0.396 0.000 2.588 122 V HA 0.702 4.603 4.120 -0.365 0.000 0.304 122 V C -0.134 175.635 176.094 -0.541 0.000 1.042 122 V CA -0.754 61.288 62.300 -0.430 0.000 0.877 122 V CB 1.959 33.465 31.823 -0.528 0.000 0.996 122 V HN 1.049 nan 8.190 nan 0.000 0.425 123 R N 2.543 122.878 120.500 -0.275 0.000 2.808 123 R HA 0.745 4.866 4.340 -0.365 0.000 0.272 123 R C -0.907 175.371 176.300 -0.036 0.000 0.995 123 R CA -0.619 55.377 56.100 -0.174 0.000 0.917 123 R CB 1.349 31.550 30.300 -0.165 0.000 1.217 123 R HN 0.627 nan 8.270 nan 0.000 0.471 124 C N 1.857 121.173 119.300 0.026 0.000 2.605 124 C HA 0.255 4.496 4.460 -0.365 0.000 0.404 124 C C 1.998 177.026 174.990 0.064 0.000 1.284 124 C CA 0.401 59.470 59.018 0.086 0.000 2.199 124 C CB 0.691 28.490 27.740 0.099 0.000 2.647 124 C HN 0.962 nan 8.230 nan 0.000 0.604 125 T N 1.290 115.913 114.554 0.116 0.000 3.088 125 T HA 0.035 4.166 4.350 -0.365 0.000 0.259 125 T C 1.243 175.997 174.700 0.091 0.000 1.122 125 T CA 1.195 63.364 62.100 0.115 0.000 1.095 125 T CB 0.019 69.017 68.868 0.217 0.000 0.930 125 T HN 0.642 nan 8.240 nan 0.000 0.508 126 S N 0.544 116.294 115.700 0.083 0.000 2.942 126 S HA 0.276 4.528 4.470 -0.365 0.000 0.220 126 S C 1.516 176.146 174.600 0.049 0.000 0.945 126 S CA 0.120 58.359 58.200 0.066 0.000 0.851 126 S CB -0.238 63.004 63.200 0.069 0.000 0.820 126 S HN 0.873 nan 8.310 nan 0.000 0.624 127 C N 1.805 121.136 119.300 0.052 0.000 2.590 127 C HA 0.590 4.831 4.460 -0.365 0.000 0.354 127 C C 1.235 176.247 174.990 0.037 0.000 1.622 127 C CA -0.493 58.551 59.018 0.043 0.000 2.050 127 C CB -0.413 27.355 27.740 0.047 0.000 1.960 127 C HN 0.525 nan 8.230 nan 0.000 0.550 128 N N 0.389 119.108 118.700 0.032 0.000 2.314 128 N HA 0.047 4.568 4.740 -0.365 0.000 0.200 128 N C 0.154 175.687 175.510 0.037 0.000 1.135 128 N CA -0.056 53.008 53.050 0.024 0.000 0.835 128 N CB -0.623 37.874 38.487 0.017 0.000 0.989 128 N HN 0.771 nan 8.380 nan 0.000 0.478 129 N N 0.245 118.983 118.700 0.063 0.000 2.454 129 N HA 0.022 4.543 4.740 -0.365 0.000 0.260 129 N C -1.033 174.539 175.510 0.104 0.000 1.218 129 N CA 0.191 53.306 53.050 0.108 0.000 0.904 129 N CB 0.315 38.891 38.487 0.148 0.000 1.065 129 N HN 0.244 nan 8.380 nan 0.000 0.462 130 S N 2.320 118.097 115.700 0.129 0.000 2.550 130 S HA 0.746 4.998 4.470 -0.365 0.000 0.270 130 S C -1.007 173.682 174.600 0.148 0.000 1.145 130 S CA -0.891 57.315 58.200 0.009 0.000 0.852 130 S CB 1.259 64.427 63.200 -0.054 0.000 1.119 130 S HN 0.597 nan 8.310 nan 0.000 0.465 131 F N -1.483 118.470 119.950 0.005 0.000 2.807 131 F HA 0.756 5.066 4.527 -0.362 0.000 0.316 131 F C -1.264 174.537 175.800 0.001 0.000 1.162 131 F CA -1.067 56.933 58.000 0.000 0.000 0.910 131 F CB 0.581 39.584 39.000 0.005 0.000 1.314 131 F HN 0.624 nan 8.300 nan 0.000 0.454 132 E N 1.175 121.509 120.200 0.223 0.000 2.212 132 E HA 0.646 4.777 4.350 -0.365 0.000 0.270 132 E C -1.096 175.626 176.600 0.202 0.000 0.956 132 E CA -1.372 55.088 56.400 0.099 0.000 0.825 132 E CB 2.848 32.560 29.700 0.022 0.000 1.167 132 E HN 0.650 nan 8.360 nan 0.000 0.400 133 V N -0.733 119.241 119.914 0.100 0.000 2.769 133 V HA 0.352 4.253 4.120 -0.365 0.000 0.312 133 V C 0.457 176.471 176.094 -0.134 0.000 1.058 133 V CA -0.670 61.686 62.300 0.093 0.000 0.952 133 V CB 1.894 33.837 31.823 0.200 0.000 1.019 133 V HN 0.609 nan 8.190 nan 0.000 0.445 134 E N 1.868 121.996 120.200 -0.119 0.000 2.276 134 E HA 0.152 4.283 4.350 -0.365 0.000 0.193 134 E C 0.838 177.264 176.600 -0.291 0.000 0.983 134 E CA 1.152 57.414 56.400 -0.229 0.000 0.861 134 E CB 0.550 30.186 29.700 -0.106 0.000 0.817 134 E HN 0.972 nan 8.360 nan 0.000 0.485 135 S N -0.903 114.765 115.700 -0.054 0.000 2.638 135 S HA 0.724 4.975 4.470 -0.365 0.000 0.274 135 S C -0.509 174.322 174.600 0.384 0.000 1.157 135 S CA -0.713 57.607 58.200 0.200 0.000 0.826 135 S CB 1.988 65.270 63.200 0.137 0.000 1.139 135 S HN 0.086 nan 8.310 nan 0.000 0.474 136 A N 2.199 125.279 122.820 0.434 0.000 2.425 136 A HA 0.670 4.771 4.320 -0.365 0.000 0.249 136 A C -1.734 175.964 177.584 0.190 0.000 1.084 136 A CA -1.044 51.172 52.037 0.299 0.000 0.781 136 A CB -0.869 18.225 19.000 0.157 0.000 1.019 136 A HN 0.753 nan 8.150 nan 0.000 0.490 137 P HA 0.307 nan 4.420 nan 0.000 0.276 137 P C -0.920 176.414 177.300 0.058 0.000 1.261 137 P CA -0.390 62.747 63.100 0.062 0.000 0.800 137 P CB 0.747 32.419 31.700 -0.047 0.000 1.066 138 K N 0.901 121.315 120.400 0.023 0.000 2.156 138 K HA 0.532 4.633 4.320 -0.365 0.000 0.271 138 K C -0.316 176.291 176.600 0.011 0.000 0.995 138 K CA -0.667 55.641 56.287 0.036 0.000 0.890 138 K CB 0.945 33.463 32.500 0.030 0.000 1.073 138 K HN 0.369 nan 8.250 nan 0.000 0.454 139 I N 4.078 124.679 120.570 0.052 0.000 2.466 139 I HA 0.316 4.267 4.170 -0.365 0.000 0.289 139 I C -2.201 173.956 176.117 0.068 0.000 1.026 139 I CA -2.647 58.686 61.300 0.056 0.000 1.078 139 I CB 1.081 39.168 38.000 0.144 0.000 1.249 139 I HN 0.380 nan 8.210 nan 0.000 0.429 140 P HA 0.376 nan 4.420 nan 0.000 0.275 140 P C -2.464 174.836 177.300 -0.001 0.000 1.266 140 P CA -0.737 62.376 63.100 0.022 0.000 0.793 140 P CB -0.144 31.571 31.700 0.025 0.000 1.074 141 P HA 0.220 nan 4.420 nan 0.000 0.278 141 P C -0.625 176.633 177.300 -0.069 0.000 1.266 141 P CA -0.400 62.685 63.100 -0.025 0.000 0.807 141 P CB 0.729 32.416 31.700 -0.022 0.000 1.094 142 L N 1.540 122.732 121.223 -0.053 0.000 2.455 142 L HA 0.159 4.281 4.340 -0.365 0.000 0.272 142 L C -1.875 174.902 176.870 -0.156 0.000 1.174 142 L CA -1.599 53.181 54.840 -0.100 0.000 0.869 142 L CB -0.404 41.663 42.059 0.013 0.000 1.130 142 L HN 0.227 nan 8.230 nan 0.000 0.474 143 P HA 0.107 nan 4.420 nan 0.000 0.267 143 P C -1.078 176.211 177.300 -0.018 0.000 1.209 143 P CA 0.138 63.093 63.100 -0.242 0.000 0.763 143 P CB 0.466 31.854 31.700 -0.520 0.000 0.816 144 K N 2.096 122.511 120.400 0.026 0.000 2.259 144 K HA 0.383 4.484 4.320 -0.365 0.000 0.252 144 K C -0.447 176.214 176.600 0.102 0.000 0.936 144 K CA -0.829 55.504 56.287 0.076 0.000 0.810 144 K CB 1.767 34.296 32.500 0.047 0.000 1.143 144 K HN 0.408 nan 8.250 nan 0.000 0.427 145 C N 2.881 122.257 119.300 0.127 0.000 2.634 145 C HA 0.007 4.248 4.460 -0.365 0.000 0.418 145 C C 1.211 176.249 174.990 0.080 0.000 1.373 145 C CA -0.013 59.087 59.018 0.136 0.000 1.756 145 C CB -1.065 26.755 27.740 0.132 0.000 2.589 145 C HN 0.971 nan 8.230 nan 0.000 0.602 146 D N 3.222 123.658 120.400 0.059 0.000 2.363 146 D HA -0.036 4.386 4.640 -0.365 0.000 0.220 146 D C 1.443 177.755 176.300 0.020 0.000 0.994 146 D CA 0.809 54.818 54.000 0.014 0.000 0.890 146 D CB 0.145 40.924 40.800 -0.035 0.000 0.906 146 D HN 0.486 nan 8.370 nan 0.000 0.530 147 K N -0.031 120.394 120.400 0.042 0.000 2.214 147 K HA 0.141 4.242 4.320 -0.365 0.000 0.201 147 K C 1.766 178.388 176.600 0.037 0.000 1.049 147 K CA 1.055 57.365 56.287 0.037 0.000 0.978 147 K CB 0.106 32.636 32.500 0.049 0.000 0.842 147 K HN 0.497 nan 8.250 nan 0.000 0.474 148 C N -2.549 116.780 119.300 0.048 0.000 3.724 148 C HA 0.556 4.797 4.460 -0.365 0.000 0.327 148 C C 1.427 176.444 174.990 0.046 0.000 1.490 148 C CA 0.151 59.196 59.018 0.044 0.000 1.825 148 C CB 0.230 27.999 27.740 0.048 0.000 2.613 148 C HN 0.539 nan 8.230 nan 0.000 0.692 149 G N 2.166 110.998 108.800 0.053 0.000 2.179 149 G HA2 -0.217 3.524 3.960 -0.365 0.000 0.260 149 G HA3 -0.217 3.524 3.960 -0.365 0.000 0.260 149 G C 0.167 175.107 174.900 0.066 0.000 0.977 149 G CA 0.698 45.830 45.100 0.052 0.000 0.641 149 G HN 1.319 nan 8.290 nan 0.000 0.533 150 S N -0.110 115.638 115.700 0.080 0.000 2.624 150 S HA 0.706 4.957 4.470 -0.365 0.000 0.263 150 S C 0.680 175.360 174.600 0.132 0.000 1.287 150 S CA -0.820 57.438 58.200 0.096 0.000 0.990 150 S CB 1.348 64.606 63.200 0.097 0.000 0.950 150 S HN 0.634 nan 8.310 nan 0.000 0.561 151 L N 0.993 122.313 121.223 0.163 0.000 2.485 151 L HA 0.206 4.327 4.340 -0.365 0.000 0.275 151 L C 0.100 177.162 176.870 0.321 0.000 1.207 151 L CA -0.177 54.809 54.840 0.243 0.000 0.855 151 L CB -0.079 42.145 42.059 0.274 0.000 1.114 151 L HN 0.565 nan 8.230 nan 0.000 0.485 152 L N 3.633 125.089 121.223 0.388 0.000 2.387 152 L HA 0.616 4.738 4.340 -0.365 0.000 0.266 152 L C 0.061 177.343 176.870 0.687 0.000 1.059 152 L CA -0.625 54.462 54.840 0.411 0.000 0.801 152 L CB 1.479 43.747 42.059 0.348 0.000 1.223 152 L HN 0.687 nan 8.230 nan 0.000 0.456 153 R N 0.242 120.969 120.500 0.379 0.000 2.764 153 R HA 0.610 4.731 4.340 -0.365 0.000 0.270 153 R C -3.006 173.090 176.300 -0.340 0.000 1.014 153 R CA -2.042 54.014 56.100 -0.073 0.000 0.904 153 R CB 0.923 30.918 30.300 -0.507 0.000 1.236 153 R HN 0.137 nan 8.270 nan 0.000 0.466 154 P HA 0.099 nan 4.420 nan 0.000 0.271 154 P C 0.082 176.991 177.300 -0.650 0.000 1.216 154 P CA -0.060 62.622 63.100 -0.698 0.000 0.771 154 P CB 0.806 31.910 31.700 -0.993 0.000 0.864 155 G N 2.425 110.972 108.800 -0.423 0.000 3.455 155 G HA2 0.355 4.096 3.960 -0.365 0.000 0.250 155 G HA3 0.355 4.096 3.960 -0.365 0.000 0.250 155 G C 0.052 174.721 174.900 -0.386 0.000 1.071 155 G CA -0.146 44.722 45.100 -0.386 0.000 1.812 155 G HN 0.457 nan 8.290 nan 0.000 0.643 156 V N -2.554 117.019 119.914 -0.567 0.000 3.046 156 V HA 0.731 4.632 4.120 -0.365 0.000 0.316 156 V C -0.147 175.563 176.094 -0.640 0.000 1.104 156 V CA -1.243 60.781 62.300 -0.460 0.000 1.006 156 V CB 2.036 33.662 31.823 -0.328 0.000 1.058 156 V HN -0.083 nan 8.190 nan 0.000 0.440 157 V N 2.729 122.409 119.914 -0.390 0.000 2.432 157 V HA 0.341 4.242 4.120 -0.365 0.000 0.275 157 V C -0.264 175.645 176.094 -0.308 0.000 1.043 157 V CA -0.259 61.820 62.300 -0.368 0.000 0.925 157 V CB 0.803 32.486 31.823 -0.233 0.000 0.985 157 V HN 0.845 nan 8.190 nan 0.000 0.466 158 W N 2.725 123.902 121.300 -0.204 0.000 2.390 158 W HA 0.551 4.983 4.660 -0.380 0.000 0.362 158 W C 0.117 176.511 176.519 -0.209 0.000 1.206 158 W CA -1.953 55.289 57.345 -0.171 0.000 1.355 158 W CB 0.507 29.922 29.460 -0.076 0.000 1.278 158 W HN 0.384 nan 8.180 nan 0.000 0.653 159 F N 1.205 121.228 119.950 0.121 0.000 2.607 159 F HA 0.285 4.591 4.527 -0.368 0.000 0.374 159 F C 1.548 177.354 175.800 0.010 0.000 1.104 159 F CA 2.386 60.384 58.000 -0.004 0.000 1.296 159 F CB -0.014 38.937 39.000 -0.081 0.000 1.085 159 F HN 0.649 nan 8.300 nan 0.000 0.584 160 G N 1.539 110.426 108.800 0.146 0.000 2.253 160 G HA2 -0.256 3.485 3.960 -0.365 0.000 0.251 160 G HA3 -0.256 3.485 3.960 -0.365 0.000 0.251 160 G C 0.151 175.082 174.900 0.052 0.000 0.998 160 G CA -0.100 45.054 45.100 0.090 0.000 0.621 160 G HN 0.579 nan 8.290 nan 0.000 0.524 161 E N 0.438 120.662 120.200 0.040 0.000 2.319 161 E HA 0.571 4.702 4.350 -0.365 0.000 0.268 161 E C 0.504 177.084 176.600 -0.033 0.000 1.050 161 E CA -0.494 55.910 56.400 0.006 0.000 0.878 161 E CB 0.716 30.413 29.700 -0.006 0.000 1.066 161 E HN 0.353 nan 8.360 nan 0.000 0.406 162 M N 2.368 121.950 119.600 -0.030 0.000 2.180 162 M HA 0.144 4.405 4.480 -0.365 0.000 0.358 162 M C -0.523 175.750 176.300 -0.044 0.000 1.233 162 M CA -0.758 54.524 55.300 -0.031 0.000 1.114 162 M CB 0.435 33.024 32.600 -0.018 0.000 1.594 162 M HN 0.209 nan 8.290 nan 0.000 0.467 163 L N 5.262 126.466 121.223 -0.032 0.000 2.461 163 L HA 0.189 4.310 4.340 -0.365 0.000 0.272 163 L C -1.927 174.932 176.870 -0.020 0.000 1.197 163 L CA -0.950 53.879 54.840 -0.018 0.000 0.836 163 L CB -0.463 41.610 42.059 0.023 0.000 1.105 163 L HN 0.419 nan 8.230 nan 0.000 0.477 164 P HA 0.045 nan 4.420 nan 0.000 0.263 164 P C -2.015 175.278 177.300 -0.012 0.000 1.195 164 P CA -0.760 62.325 63.100 -0.024 0.000 0.762 164 P CB 0.252 31.935 31.700 -0.028 0.000 0.799 165 P HA -0.213 nan 4.420 nan 0.000 0.215 165 P C 0.868 178.165 177.300 -0.005 0.000 1.157 165 P CA 1.544 64.640 63.100 -0.007 0.000 0.874 165 P CB 0.001 31.697 31.700 -0.007 0.000 0.790 166 D N -1.078 119.318 120.400 -0.007 0.000 2.178 166 D HA -0.094 4.328 4.640 -0.365 0.000 0.201 166 D C 1.988 178.286 176.300 -0.004 0.000 0.980 166 D CA 0.927 54.924 54.000 -0.005 0.000 0.842 166 D CB -0.624 40.173 40.800 -0.005 0.000 0.948 166 D HN 0.024 nan 8.370 nan 0.000 0.472 167 V N 1.114 121.025 119.914 -0.004 0.000 2.270 167 V HA -0.194 3.707 4.120 -0.365 0.000 0.245 167 V C 2.446 178.538 176.094 -0.003 0.000 1.043 167 V CA 1.011 63.310 62.300 -0.002 0.000 1.014 167 V CB -0.436 31.388 31.823 0.002 0.000 0.645 167 V HN 0.128 nan 8.190 nan 0.000 0.447 168 L N 0.456 121.679 121.223 -0.001 0.000 2.083 168 L HA -0.156 3.965 4.340 -0.365 0.000 0.209 168 L C 2.068 178.937 176.870 -0.002 0.000 1.083 168 L CA 1.998 56.838 54.840 -0.000 0.000 0.752 168 L CB -0.987 41.075 42.059 0.006 0.000 0.899 168 L HN 0.314 nan 8.230 nan 0.000 0.433 169 D N -0.496 119.902 120.400 -0.002 0.000 2.117 169 D HA -0.171 4.250 4.640 -0.365 0.000 0.197 169 D C 2.286 178.584 176.300 -0.003 0.000 0.987 169 D CA 1.112 55.110 54.000 -0.003 0.000 0.829 169 D CB -0.108 40.690 40.800 -0.004 0.000 0.961 169 D HN 0.398 nan 8.370 nan 0.000 0.460 170 R N 0.661 121.159 120.500 -0.002 0.000 2.073 170 R HA -0.041 4.080 4.340 -0.365 0.000 0.234 170 R C 2.320 178.621 176.300 0.002 0.000 1.134 170 R CA 1.202 57.302 56.100 0.000 0.000 0.952 170 R CB -0.369 29.932 30.300 0.001 0.000 0.850 170 R HN 0.105 nan 8.270 nan 0.000 0.433 171 A N 1.082 123.899 122.820 -0.005 0.000 1.933 171 A HA -0.215 3.886 4.320 -0.365 0.000 0.218 171 A C 2.133 179.717 177.584 0.001 0.000 1.175 171 A CA 1.487 53.520 52.037 -0.008 0.000 0.628 171 A CB -0.377 18.610 19.000 -0.022 0.000 0.814 171 A HN 0.209 nan 8.150 nan 0.000 0.444 172 M N 0.023 119.623 119.600 -0.001 0.000 2.117 172 M HA -0.116 4.145 4.480 -0.365 0.000 0.262 172 M C 2.039 178.337 176.300 -0.003 0.000 1.065 172 M CA 1.627 56.927 55.300 -0.001 0.000 1.114 172 M CB -0.488 32.110 32.600 -0.002 0.000 1.361 172 M HN 0.406 nan 8.290 nan 0.000 0.408 173 R N -0.444 120.052 120.500 -0.007 0.000 2.096 173 R HA -0.123 3.998 4.340 -0.365 0.000 0.235 173 R C 2.056 178.344 176.300 -0.020 0.000 1.127 173 R CA 1.346 57.434 56.100 -0.020 0.000 0.968 173 R CB -0.529 29.758 30.300 -0.021 0.000 0.861 173 R HN 0.419 nan 8.270 nan 0.000 0.440 174 E N 0.465 120.678 120.200 0.021 0.000 2.031 174 E HA -0.147 3.984 4.350 -0.365 0.000 0.193 174 E C 2.187 178.840 176.600 0.089 0.000 0.994 174 E CA 1.718 58.172 56.400 0.091 0.000 0.800 174 E CB -0.355 29.410 29.700 0.108 0.000 0.752 174 E HN 0.317 nan 8.360 nan 0.000 0.447 175 V N -0.773 119.171 119.914 0.050 0.000 2.809 175 V HA -0.095 3.806 4.120 -0.365 0.000 0.256 175 V C 1.740 177.848 176.094 0.023 0.000 1.080 175 V CA 1.415 63.743 62.300 0.046 0.000 1.102 175 V CB -0.576 31.264 31.823 0.028 0.000 0.705 175 V HN 0.079 nan 8.190 nan 0.000 0.475 176 E N 1.455 121.652 120.200 -0.005 0.000 2.274 176 E HA -0.094 4.037 4.350 -0.365 0.000 0.194 176 E C 2.193 178.761 176.600 -0.052 0.000 0.996 176 E CA 1.169 57.555 56.400 -0.024 0.000 0.840 176 E CB -0.039 29.641 29.700 -0.032 0.000 0.772 176 E HN 0.821 nan 8.360 nan 0.000 0.491 177 R N 0.028 120.471 120.500 -0.095 0.000 2.437 177 R HA 0.376 4.497 4.340 -0.365 0.000 0.257 177 R C 0.510 176.753 176.300 -0.095 0.000 0.927 177 R CA -0.052 55.932 56.100 -0.192 0.000 1.078 177 R CB 0.419 30.451 30.300 -0.447 0.000 1.161 177 R HN -0.128 nan 8.270 nan 0.000 0.529 178 A N 2.663 125.533 122.820 0.085 0.000 2.401 178 A HA 0.134 4.236 4.320 -0.365 0.000 0.259 178 A C 0.199 177.858 177.584 0.126 0.000 1.103 178 A CA -0.348 51.829 52.037 0.233 0.000 0.789 178 A CB 0.431 19.558 19.000 0.213 0.000 1.035 178 A HN 0.449 nan 8.150 nan 0.000 0.491 179 D N 0.883 121.363 120.400 0.134 0.000 2.367 179 D HA 0.148 4.569 4.640 -0.365 0.000 0.207 179 D C -0.060 176.286 176.300 0.077 0.000 1.034 179 D CA 0.313 54.365 54.000 0.086 0.000 0.861 179 D CB 0.073 40.920 40.800 0.078 0.000 0.943 179 D HN 0.166 nan 8.370 nan 0.000 0.515 180 V N 0.952 120.914 119.914 0.080 0.000 2.851 180 V HA 0.411 4.313 4.120 -0.365 0.000 0.307 180 V C -1.107 175.022 176.094 0.059 0.000 1.129 180 V CA -0.997 61.341 62.300 0.064 0.000 0.932 180 V CB 2.819 34.667 31.823 0.041 0.000 1.024 180 V HN 0.152 nan 8.190 nan 0.000 0.426 181 I N 4.712 125.318 120.570 0.060 0.000 2.499 181 I HA 0.586 4.537 4.170 -0.365 0.000 0.288 181 I C -1.176 174.978 176.117 0.062 0.000 1.048 181 I CA -0.669 60.663 61.300 0.055 0.000 1.062 181 I CB 1.638 39.669 38.000 0.051 0.000 1.238 181 I HN 0.596 nan 8.210 nan 0.000 0.426 182 I N 7.867 128.481 120.570 0.072 0.000 2.315 182 I HA 0.274 4.225 4.170 -0.365 0.000 0.291 182 I C -0.601 175.579 176.117 0.105 0.000 1.006 182 I CA -0.666 60.694 61.300 0.100 0.000 1.265 182 I CB 1.524 39.614 38.000 0.151 0.000 1.387 182 I HN 0.239 nan 8.210 nan 0.000 0.475 183 V N 6.740 126.710 119.914 0.094 0.000 2.293 183 V HA 0.588 4.489 4.120 -0.365 0.000 0.275 183 V C 0.265 176.417 176.094 0.097 0.000 1.021 183 V CA -0.419 61.926 62.300 0.075 0.000 0.815 183 V CB 0.997 32.856 31.823 0.060 0.000 1.025 183 V HN 0.807 nan 8.190 nan 0.000 0.448 184 A N 3.146 126.035 122.820 0.115 0.000 2.342 184 A HA 0.783 4.884 4.320 -0.365 0.000 0.323 184 A C 0.969 178.613 177.584 0.100 0.000 1.125 184 A CA -0.047 52.076 52.037 0.142 0.000 0.785 184 A CB 1.307 20.477 19.000 0.284 0.000 1.221 184 A HN 1.907 nan 8.150 nan 0.000 0.463 185 G N 0.879 109.733 108.800 0.090 0.000 2.273 185 G HA2 -0.044 3.697 3.960 -0.365 0.000 0.280 185 G HA3 -0.044 3.697 3.960 -0.365 0.000 0.280 185 G C 0.266 175.207 174.900 0.068 0.000 1.047 185 G CA 1.000 46.142 45.100 0.071 0.000 0.869 185 G HN 1.705 nan 8.290 nan 0.000 0.502 186 T N -1.416 113.180 114.554 0.071 0.000 2.893 186 T HA 0.616 4.747 4.350 -0.365 0.000 0.293 186 T C 1.430 176.180 174.700 0.083 0.000 1.027 186 T CA 0.672 62.820 62.100 0.079 0.000 0.988 186 T CB 1.268 70.174 68.868 0.062 0.000 1.043 186 T HN 0.941 nan 8.240 nan 0.000 0.461 187 S N 2.991 118.751 115.700 0.101 0.000 2.607 187 S HA 0.298 4.549 4.470 -0.365 0.000 0.224 187 S C 1.525 176.178 174.600 0.088 0.000 0.969 187 S CA 0.437 58.696 58.200 0.098 0.000 0.927 187 S CB -0.604 62.668 63.200 0.121 0.000 0.772 187 S HN 1.965 nan 8.310 nan 0.000 0.533 188 A N -0.039 122.831 122.820 0.084 0.000 2.745 188 A HA -0.130 3.972 4.320 -0.365 0.000 0.296 188 A C 1.109 178.739 177.584 0.077 0.000 1.500 188 A CA 0.965 53.046 52.037 0.073 0.000 0.766 188 A CB -2.487 16.549 19.000 0.061 0.000 1.030 188 A HN 1.568 nan 8.150 nan 0.000 0.489 189 V N -4.693 115.277 119.914 0.094 0.000 3.371 189 V HA 0.387 4.288 4.120 -0.365 0.000 0.246 189 V C 0.996 177.152 176.094 0.104 0.000 1.303 189 V CA 0.602 62.959 62.300 0.095 0.000 1.156 189 V CB 0.095 31.983 31.823 0.107 0.000 0.929 189 V HN 0.680 nan 8.190 nan 0.000 0.459 190 V N 3.714 123.700 119.914 0.121 0.000 2.508 190 V HA 0.340 4.241 4.120 -0.365 0.000 0.281 190 V C 0.056 176.205 176.094 0.092 0.000 1.041 190 V CA 0.143 62.512 62.300 0.116 0.000 1.016 190 V CB 0.811 32.703 31.823 0.114 0.000 0.984 190 V HN 0.506 nan 8.190 nan 0.000 0.478 191 Q N 6.451 126.293 119.800 0.071 0.000 2.215 191 Q HA 0.402 4.524 4.340 -0.365 0.000 0.256 191 Q C -1.471 174.557 176.000 0.047 0.000 0.972 191 Q CA -1.754 54.084 55.803 0.058 0.000 0.889 191 Q CB 1.290 30.057 28.738 0.048 0.000 1.281 191 Q HN 0.513 nan 8.270 nan 0.000 0.456 192 P HA 0.085 nan 4.420 nan 0.000 0.249 192 P C 0.660 177.992 177.300 0.053 0.000 1.229 192 P CA 0.476 63.605 63.100 0.048 0.000 0.788 192 P CB 0.346 32.066 31.700 0.034 0.000 1.072 193 A N 1.764 124.633 122.820 0.081 0.000 1.903 193 A HA -0.166 3.935 4.320 -0.365 0.000 0.219 193 A C 2.445 180.050 177.584 0.035 0.000 1.191 193 A CA 2.257 54.323 52.037 0.047 0.000 0.638 193 A CB -1.473 17.555 19.000 0.047 0.000 0.823 193 A HN 0.270 nan 8.150 nan 0.000 0.451 194 A N -1.141 121.710 122.820 0.052 0.000 2.131 194 A HA -0.051 4.050 4.320 -0.365 0.000 0.220 194 A C 2.337 179.943 177.584 0.037 0.000 1.158 194 A CA 2.005 54.071 52.037 0.047 0.000 0.665 194 A CB -0.656 18.379 19.000 0.059 0.000 0.795 194 A HN 0.598 nan 8.150 nan 0.000 0.460 195 S N -0.885 114.835 115.700 0.034 0.000 2.496 195 S HA 0.071 4.322 4.470 -0.365 0.000 0.224 195 S C 1.761 176.374 174.600 0.022 0.000 0.996 195 S CA 0.511 58.727 58.200 0.027 0.000 0.927 195 S CB -0.503 62.713 63.200 0.026 0.000 0.774 195 S HN 0.528 nan 8.310 nan 0.000 0.524 196 L N 1.478 122.713 121.223 0.019 0.000 2.042 196 L HA -0.043 4.078 4.340 -0.365 0.000 0.210 196 L C -0.834 176.048 176.870 0.019 0.000 1.076 196 L CA 1.336 56.184 54.840 0.014 0.000 0.749 196 L CB -1.627 40.434 42.059 0.003 0.000 0.893 196 L HN 0.266 nan 8.230 nan 0.000 0.432 197 P HA -0.138 nan 4.420 nan 0.000 0.221 197 P C 1.852 179.170 177.300 0.030 0.000 1.150 197 P CA 1.120 64.238 63.100 0.030 0.000 0.800 197 P CB 0.069 31.790 31.700 0.034 0.000 0.787 198 L N -1.354 119.885 121.223 0.026 0.000 2.083 198 L HA -0.148 3.973 4.340 -0.365 0.000 0.209 198 L C 2.180 179.062 176.870 0.021 0.000 1.083 198 L CA 1.129 55.983 54.840 0.024 0.000 0.752 198 L CB -0.957 41.115 42.059 0.022 0.000 0.899 198 L HN -0.016 nan 8.230 nan 0.000 0.433 199 I N -0.164 120.417 120.570 0.020 0.000 2.127 199 I HA -0.241 3.711 4.170 -0.365 0.000 0.241 199 I C 2.668 178.797 176.117 0.019 0.000 1.075 199 I CA 1.361 62.671 61.300 0.016 0.000 1.334 199 I CB -1.047 36.962 38.000 0.014 0.000 1.040 199 I HN 0.060 nan 8.210 nan 0.000 0.405 200 V N 1.229 121.159 119.914 0.026 0.000 2.282 200 V HA -0.307 3.595 4.120 -0.365 0.000 0.249 200 V C 2.624 178.737 176.094 0.032 0.000 1.057 200 V CA 2.174 64.494 62.300 0.033 0.000 1.032 200 V CB -0.830 31.020 31.823 0.044 0.000 0.645 200 V HN 0.326 nan 8.190 nan 0.000 0.447 201 K N 0.434 120.853 120.400 0.030 0.000 2.057 201 K HA -0.179 3.922 4.320 -0.365 0.000 0.207 201 K C 2.177 178.789 176.600 0.020 0.000 1.049 201 K CA 1.612 57.915 56.287 0.027 0.000 0.931 201 K CB -0.486 32.030 32.500 0.026 0.000 0.714 201 K HN 0.579 nan 8.250 nan 0.000 0.440 202 Q N -0.176 119.634 119.800 0.017 0.000 2.181 202 Q HA -0.107 4.014 4.340 -0.365 0.000 0.205 202 Q C 1.829 177.836 176.000 0.011 0.000 0.980 202 Q CA 1.521 57.332 55.803 0.013 0.000 0.862 202 Q CB -0.113 28.632 28.738 0.011 0.000 0.905 202 Q HN 0.265 nan 8.270 nan 0.000 0.429 203 R N -0.843 119.664 120.500 0.012 0.000 2.313 203 R HA 0.063 4.184 4.340 -0.365 0.000 0.199 203 R C 0.935 177.242 176.300 0.012 0.000 0.958 203 R CA 0.581 56.687 56.100 0.009 0.000 1.047 203 R CB 0.492 30.796 30.300 0.006 0.000 0.955 203 R HN 0.390 nan 8.270 nan 0.000 0.481 204 G N -0.274 108.536 108.800 0.017 0.000 2.184 204 G HA2 -0.194 3.548 3.960 -0.365 0.000 0.206 204 G HA3 -0.194 3.548 3.960 -0.365 0.000 0.206 204 G C 0.364 175.281 174.900 0.029 0.000 0.995 204 G CA -0.433 44.679 45.100 0.020 0.000 0.651 204 G HN 0.520 nan 8.290 nan 0.000 0.511 205 G N -0.235 108.586 108.800 0.035 0.000 2.543 205 G HA2 0.803 4.544 3.960 -0.365 0.000 0.290 205 G HA3 0.803 4.544 3.960 -0.365 0.000 0.290 205 G C 0.207 175.140 174.900 0.056 0.000 1.310 205 G CA 0.389 45.518 45.100 0.048 0.000 1.025 205 G HN 1.496 nan 8.290 nan 0.000 0.502 206 A N -0.930 121.934 122.820 0.074 0.000 2.340 206 A HA 0.754 4.855 4.320 -0.365 0.000 0.331 206 A C -0.569 177.076 177.584 0.102 0.000 1.140 206 A CA -0.642 51.453 52.037 0.098 0.000 0.801 206 A CB 1.010 20.097 19.000 0.145 0.000 1.234 206 A HN 0.544 nan 8.150 nan 0.000 0.469 207 I N 1.811 122.450 120.570 0.114 0.000 2.406 207 I HA 0.364 4.315 4.170 -0.365 0.000 0.290 207 I C -0.891 175.321 176.117 0.158 0.000 0.999 207 I CA -0.196 61.168 61.300 0.107 0.000 1.124 207 I CB 1.658 39.705 38.000 0.078 0.000 1.289 207 I HN 0.472 nan 8.210 nan 0.000 0.441 208 I N 6.126 126.774 120.570 0.131 0.000 2.390 208 I HA 0.255 4.206 4.170 -0.365 0.000 0.283 208 I C -0.008 176.171 176.117 0.105 0.000 1.016 208 I CA -0.353 61.031 61.300 0.138 0.000 1.151 208 I CB 1.296 39.326 38.000 0.049 0.000 1.293 208 I HN 0.603 nan 8.210 nan 0.000 0.458 209 E N 7.469 127.736 120.200 0.111 0.000 2.249 209 E HA 0.528 4.659 4.350 -0.365 0.000 0.280 209 E C -1.097 175.552 176.600 0.081 0.000 1.016 209 E CA -0.545 55.908 56.400 0.089 0.000 0.830 209 E CB 1.340 31.087 29.700 0.078 0.000 1.081 209 E HN 0.518 nan 8.360 nan 0.000 0.395 210 I N 4.844 125.461 120.570 0.078 0.000 2.439 210 I HA 0.361 4.312 4.170 -0.365 0.000 0.283 210 I C -0.538 175.620 176.117 0.068 0.000 1.023 210 I CA -0.659 60.682 61.300 0.067 0.000 1.100 210 I CB 1.320 39.360 38.000 0.068 0.000 1.238 210 I HN 0.414 nan 8.210 nan 0.000 0.445 211 N N 8.218 126.952 118.700 0.056 0.000 2.647 211 N HA 0.235 4.757 4.740 -0.365 0.000 0.259 211 N C -2.517 173.019 175.510 0.043 0.000 1.098 211 N CA -1.104 51.978 53.050 0.052 0.000 0.984 211 N CB 3.170 41.691 38.487 0.057 0.000 1.683 211 N HN 0.095 nan 8.380 nan 0.000 0.501 212 P HA 0.020 nan 4.420 nan 0.000 0.223 212 P C -0.533 176.786 177.300 0.033 0.000 1.151 212 P CA 1.040 64.158 63.100 0.031 0.000 0.787 212 P CB 0.508 32.223 31.700 0.026 0.000 0.788 213 D N -0.111 120.312 120.400 0.038 0.000 2.340 213 D HA 0.274 4.695 4.640 -0.365 0.000 0.243 213 D C 0.148 176.473 176.300 0.041 0.000 0.988 213 D CA -0.574 53.449 54.000 0.039 0.000 0.959 213 D CB 1.494 42.320 40.800 0.043 0.000 1.226 213 D HN -0.006 nan 8.370 nan 0.000 0.509 214 E N -0.139 120.084 120.200 0.039 0.000 2.319 214 E HA 0.459 4.590 4.350 -0.365 0.000 0.268 214 E C 0.034 176.659 176.600 0.043 0.000 1.050 214 E CA -0.416 56.007 56.400 0.038 0.000 0.878 214 E CB 1.347 31.066 29.700 0.032 0.000 1.066 214 E HN 0.480 nan 8.360 nan 0.000 0.406 215 T N -1.551 113.029 114.554 0.044 0.000 2.831 215 T HA 0.329 4.460 4.350 -0.365 0.000 0.287 215 T C -2.318 172.408 174.700 0.043 0.000 1.070 215 T CA -1.821 60.308 62.100 0.048 0.000 1.010 215 T CB 1.288 70.189 68.868 0.055 0.000 1.264 215 T HN 0.035 nan 8.240 nan 0.000 0.532 216 P HA 0.084 nan 4.420 nan 0.000 0.225 216 P C 1.287 178.609 177.300 0.036 0.000 1.148 216 P CA 0.229 63.353 63.100 0.039 0.000 0.779 216 P CB 0.026 31.752 31.700 0.043 0.000 0.780 217 L N -1.487 119.760 121.223 0.040 0.000 2.375 217 L HA 0.030 4.151 4.340 -0.365 0.000 0.215 217 L C 1.872 178.763 176.870 0.036 0.000 1.108 217 L CA 1.639 56.502 54.840 0.039 0.000 0.830 217 L CB -1.351 40.734 42.059 0.044 0.000 0.959 217 L HN -0.131 nan 8.230 nan 0.000 0.457 218 T N 0.970 115.546 114.554 0.036 0.000 2.685 218 T HA -0.161 3.970 4.350 -0.365 0.000 0.268 218 T C -0.417 174.296 174.700 0.022 0.000 1.034 218 T CA 2.160 64.279 62.100 0.032 0.000 1.149 218 T CB -1.242 67.645 68.868 0.032 0.000 0.860 218 T HN 0.315 nan 8.240 nan 0.000 0.449 219 P HA -0.011 nan 4.420 nan 0.000 0.218 219 P C 1.344 178.648 177.300 0.006 0.000 1.146 219 P CA 0.892 63.999 63.100 0.011 0.000 0.813 219 P CB -0.310 31.398 31.700 0.012 0.000 0.778 220 I N -6.172 114.405 120.570 0.012 0.000 3.976 220 I HA 0.437 4.389 4.170 -0.365 0.000 0.337 220 I C 0.393 176.517 176.117 0.012 0.000 1.359 220 I CA -0.676 60.630 61.300 0.009 0.000 1.098 220 I CB 0.024 38.032 38.000 0.015 0.000 1.027 220 I HN -0.286 nan 8.210 nan 0.000 0.394 221 A N 1.276 124.106 122.820 0.017 0.000 2.354 221 A HA 0.229 4.330 4.320 -0.365 0.000 0.281 221 A C 0.427 178.009 177.584 -0.003 0.000 1.174 221 A CA -0.169 51.888 52.037 0.033 0.000 0.828 221 A CB -0.010 19.022 19.000 0.053 0.000 1.099 221 A HN 0.425 nan 8.150 nan 0.000 0.516 222 D N 0.546 120.945 120.400 -0.003 0.000 2.149 222 D HA -0.082 4.340 4.640 -0.365 0.000 0.198 222 D C -0.471 175.603 176.300 -0.378 0.000 0.990 222 D CA 2.168 56.073 54.000 -0.159 0.000 0.839 222 D CB -0.112 40.658 40.800 -0.051 0.000 0.948 222 D HN 0.670 nan 8.370 nan 0.000 0.460 223 Y N -1.161 119.150 120.300 0.018 0.000 2.442 223 Y HA 0.497 4.828 4.550 -0.365 0.000 0.344 223 Y C -0.514 175.398 175.900 0.020 0.000 0.976 223 Y CA -1.109 57.001 58.100 0.017 0.000 1.040 223 Y CB 2.396 40.865 38.460 0.016 0.000 1.228 223 Y HN -0.361 nan 8.280 nan 0.000 0.451 224 S N 3.774 119.564 115.700 0.150 0.000 2.746 224 S HA 0.577 4.828 4.470 -0.365 0.000 0.273 224 S C -1.728 172.924 174.600 0.088 0.000 1.172 224 S CA -0.520 57.740 58.200 0.100 0.000 1.116 224 S CB -0.078 63.159 63.200 0.062 0.000 1.057 224 S HN 0.504 nan 8.310 nan 0.000 0.483 225 L N 5.180 126.453 121.223 0.082 0.000 2.260 225 L HA 0.540 4.661 4.340 -0.365 0.000 0.289 225 L C 0.808 177.705 176.870 0.045 0.000 1.057 225 L CA -0.115 54.761 54.840 0.060 0.000 0.811 225 L CB 0.593 42.680 42.059 0.045 0.000 1.184 225 L HN 0.440 nan 8.230 nan 0.000 0.429 226 R N 3.430 123.953 120.500 0.039 0.000 2.612 226 R HA 0.617 4.739 4.340 -0.365 0.000 0.273 226 R C 0.209 176.524 176.300 0.025 0.000 1.376 226 R CA -0.188 55.931 56.100 0.032 0.000 1.171 226 R CB 0.176 30.494 30.300 0.030 0.000 1.151 226 R HN 0.849 nan 8.270 nan 0.000 0.560 227 G N 0.762 109.576 108.800 0.024 0.000 2.506 227 G HA2 0.209 3.950 3.960 -0.365 0.000 0.292 227 G HA3 0.209 3.950 3.960 -0.365 0.000 0.292 227 G C -1.205 173.705 174.900 0.017 0.000 1.425 227 G CA -0.879 44.230 45.100 0.016 0.000 0.788 227 G HN 0.176 nan 8.290 nan 0.000 0.490 228 K N 0.184 120.590 120.400 0.010 0.000 2.237 228 K HA 0.461 4.563 4.320 -0.365 0.000 0.270 228 K C 1.415 178.022 176.600 0.011 0.000 1.015 228 K CA 0.226 56.520 56.287 0.012 0.000 0.949 228 K CB 1.782 34.285 32.500 0.005 0.000 0.976 228 K HN 0.530 nan 8.250 nan 0.000 0.472 229 A N 3.043 125.881 122.820 0.030 0.000 1.940 229 A HA -0.147 3.955 4.320 -0.365 0.000 0.219 229 A C 2.097 179.684 177.584 0.004 0.000 1.176 229 A CA 2.148 54.210 52.037 0.043 0.000 0.631 229 A CB -1.076 17.995 19.000 0.117 0.000 0.814 229 A HN 0.969 nan 8.150 nan 0.000 0.446 230 G N -0.245 108.559 108.800 0.006 0.000 2.480 230 G HA2 -0.250 3.491 3.960 -0.365 0.000 0.216 230 G HA3 -0.250 3.491 3.960 -0.365 0.000 0.216 230 G C 1.422 176.296 174.900 -0.043 0.000 1.200 230 G CA 1.067 46.158 45.100 -0.015 0.000 0.782 230 G HN 0.665 nan 8.290 nan 0.000 0.554 231 E N -0.077 120.101 120.200 -0.037 0.000 2.051 231 E HA -0.084 4.047 4.350 -0.365 0.000 0.192 231 E C 2.771 179.327 176.600 -0.073 0.000 0.991 231 E CA 1.105 57.475 56.400 -0.050 0.000 0.799 231 E CB -0.232 29.448 29.700 -0.033 0.000 0.748 231 E HN 0.294 nan 8.360 nan 0.000 0.449 232 V N 1.316 121.192 119.914 -0.064 0.000 2.261 232 V HA -0.263 3.638 4.120 -0.365 0.000 0.246 232 V C 2.330 178.345 176.094 -0.132 0.000 1.047 232 V CA 1.470 63.721 62.300 -0.080 0.000 1.015 232 V CB -0.359 31.435 31.823 -0.048 0.000 0.642 232 V HN 0.318 nan 8.190 nan 0.000 0.446 233 M N -0.230 119.276 119.600 -0.157 0.000 2.175 233 M HA -0.148 4.113 4.480 -0.365 0.000 0.264 233 M C 2.023 178.186 176.300 -0.228 0.000 1.063 233 M CA 1.825 56.972 55.300 -0.256 0.000 1.119 233 M CB -1.331 31.037 32.600 -0.388 0.000 1.377 233 M HN 0.472 nan 8.290 nan 0.000 0.415 234 D N 0.275 120.573 120.400 -0.170 0.000 2.104 234 D HA -0.218 4.203 4.640 -0.365 0.000 0.194 234 D C 1.987 178.171 176.300 -0.193 0.000 0.994 234 D CA 1.681 55.590 54.000 -0.151 0.000 0.830 234 D CB 0.073 40.808 40.800 -0.108 0.000 0.959 234 D HN 0.476 nan 8.370 nan 0.000 0.452 235 E N -0.784 119.282 120.200 -0.224 0.000 2.077 235 E HA -0.184 3.947 4.350 -0.365 0.000 0.193 235 E C 2.119 178.441 176.600 -0.464 0.000 0.989 235 E CA 0.571 56.747 56.400 -0.373 0.000 0.800 235 E CB -0.161 29.345 29.700 -0.323 0.000 0.746 235 E HN 0.262 nan 8.360 nan 0.000 0.452 236 L N 0.570 121.623 121.223 -0.282 0.000 1.989 236 L HA -0.167 3.954 4.340 -0.365 0.000 0.211 236 L C 2.360 179.132 176.870 -0.163 0.000 1.071 236 L CA 1.457 56.178 54.840 -0.199 0.000 0.749 236 L CB -0.596 41.358 42.059 -0.174 0.000 0.890 236 L HN 0.073 nan 8.230 nan 0.000 0.431 237 V N -0.405 119.400 119.914 -0.182 0.000 2.407 237 V HA -0.265 3.637 4.120 -0.365 0.000 0.248 237 V C 2.695 178.730 176.094 -0.097 0.000 1.055 237 V CA 1.839 64.056 62.300 -0.139 0.000 1.049 237 V CB -0.681 31.048 31.823 -0.157 0.000 0.662 237 V HN 0.433 nan 8.190 nan 0.000 0.455 238 R N -0.820 119.603 120.500 -0.128 0.000 2.081 238 R HA -0.132 3.989 4.340 -0.365 0.000 0.235 238 R C 2.261 178.578 176.300 0.028 0.000 1.131 238 R CA 1.789 57.844 56.100 -0.075 0.000 0.960 238 R CB -0.415 29.815 30.300 -0.117 0.000 0.856 238 R HN 0.665 nan 8.270 nan 0.000 0.436 239 H N -0.721 118.316 119.070 -0.055 0.000 2.389 239 H HA -0.062 4.276 4.556 -0.363 0.000 0.299 239 H C 2.124 177.422 175.328 -0.051 0.000 1.081 239 H CA 0.991 57.009 56.048 -0.050 0.000 1.345 239 H CB 0.269 29.999 29.762 -0.053 0.000 1.393 239 H HN -0.019 nan 8.280 nan 0.000 0.520 240 V N 0.779 120.730 119.914 0.062 0.000 2.358 240 V HA -0.233 3.669 4.120 -0.365 0.000 0.246 240 V C 2.427 178.520 176.094 -0.002 0.000 1.047 240 V CA 1.707 64.011 62.300 0.006 0.000 1.035 240 V CB -0.402 31.402 31.823 -0.032 0.000 0.658 240 V HN 0.332 nan 8.190 nan 0.000 0.452 241 R N 0.322 120.819 120.500 -0.004 0.000 2.096 241 R HA -0.219 3.902 4.340 -0.365 0.000 0.235 241 R C 2.333 178.634 176.300 0.001 0.000 1.127 241 R CA 1.815 57.910 56.100 -0.008 0.000 0.968 241 R CB -0.155 30.137 30.300 -0.014 0.000 0.861 241 R HN 0.377 nan 8.270 nan 0.000 0.440 242 K N 0.504 120.914 120.400 0.017 0.000 2.026 242 K HA -0.036 4.065 4.320 -0.365 0.000 0.208 242 K C 1.776 178.375 176.600 -0.002 0.000 1.048 242 K CA 1.784 58.078 56.287 0.013 0.000 0.929 242 K CB -0.453 32.065 32.500 0.029 0.000 0.713 242 K HN 0.230 nan 8.250 nan 0.000 0.439 243 A N 0.838 123.656 122.820 -0.003 0.000 1.883 243 A HA -0.135 3.966 4.320 -0.365 0.000 0.217 243 A C 2.257 179.834 177.584 -0.012 0.000 1.186 243 A CA 1.856 53.885 52.037 -0.013 0.000 0.624 243 A CB -0.821 18.169 19.000 -0.015 0.000 0.822 243 A HN 0.340 nan 8.150 nan 0.000 0.444 244 L N 0.386 121.603 121.223 -0.010 0.000 2.046 244 L HA -0.175 3.947 4.340 -0.365 0.000 0.208 244 L C 2.956 179.821 176.870 -0.009 0.000 1.077 244 L CA 1.586 56.419 54.840 -0.011 0.000 0.747 244 L CB -0.588 41.464 42.059 -0.013 0.000 0.896 244 L HN 0.615 nan 8.230 nan 0.000 0.432 245 S N -0.120 115.576 115.700 -0.008 0.000 2.447 245 S HA -0.099 4.152 4.470 -0.365 0.000 0.233 245 S C 1.819 176.414 174.600 -0.008 0.000 1.006 245 S CA 0.741 58.937 58.200 -0.007 0.000 0.957 245 S CB -0.502 62.695 63.200 -0.006 0.000 0.773 245 S HN 0.408 nan 8.310 nan 0.000 0.507 246 L N 0.265 121.482 121.223 -0.009 0.000 2.492 246 L HA 0.187 4.308 4.340 -0.365 0.000 0.223 246 L C 0.682 177.546 176.870 -0.009 0.000 1.132 246 L CA 0.316 55.150 54.840 -0.010 0.000 0.850 246 L CB -0.229 41.821 42.059 -0.014 0.000 0.966 246 L HN 0.161 nan 8.230 nan 0.000 0.454 247 K N 1.714 122.109 120.400 -0.008 0.000 2.379 247 K HA 0.096 4.197 4.320 -0.365 0.000 0.284 247 K C -0.169 176.428 176.600 -0.006 0.000 1.044 247 K CA -0.305 55.978 56.287 -0.007 0.000 0.974 247 K CB 0.901 33.397 32.500 -0.007 0.000 0.962 247 K HN -0.054 nan 8.250 nan 0.000 0.474 248 L N 4.524 125.744 121.223 -0.005 0.000 2.500 248 L HA 0.095 4.216 4.340 -0.365 0.000 0.272 248 L C -0.178 176.690 176.870 -0.003 0.000 1.149 248 L CA 1.129 55.966 54.840 -0.004 0.000 0.897 248 L CB -0.643 41.413 42.059 -0.004 0.000 1.178 248 L HN 0.854 nan 8.230 nan 0.000 0.473 249 N N 0.000 118.698 118.700 -0.003 0.000 1.763 249 N HA 0.000 4.521 4.740 -0.365 0.000 0.220 249 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 249 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667