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 1mql_1_D DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTIVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGRAcTLID ALLGDPHcDV FQNETWDLFV ERSNAFSNcY PYDIPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSSA cKRGPANGFF SRLNWLTKSE DATA SEQUENCE SAYPVLNVTM PNNDNFDKLY IWGVHHPSTN QEQTNLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGQPG RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 0.000 0.000 0.593 10 T N 0.516 115.070 114.554 0.000 0.000 2.916 10 T HA 0.935 5.285 4.350 0.000 0.000 0.292 10 T C -0.305 174.395 174.700 -0.000 0.000 1.064 10 T CA 0.044 62.144 62.100 0.000 0.000 1.011 10 T CB 1.663 70.531 68.868 0.000 0.000 1.152 10 T HN 0.883 nan 8.240 nan 0.000 0.510 11 A N 0.779 123.599 122.820 -0.000 0.000 2.414 11 A HA 0.921 5.241 4.320 0.000 0.000 0.278 11 A C -0.451 177.133 177.584 -0.000 0.000 1.228 11 A CA -0.994 51.043 52.037 -0.000 0.000 0.857 11 A CB 1.276 20.276 19.000 -0.000 0.000 1.389 11 A HN 0.985 nan 8.150 nan 0.000 0.452 12 T N 0.805 115.359 114.554 -0.000 0.000 3.031 12 T HA 0.490 4.840 4.350 0.000 0.000 0.305 12 T C -1.310 173.389 174.700 -0.001 0.000 0.985 12 T CA -0.121 61.979 62.100 -0.000 0.000 1.008 12 T CB 0.918 69.786 68.868 -0.001 0.000 1.005 12 T HN 0.603 nan 8.240 nan 0.000 0.444 13 L N 3.137 124.360 121.223 -0.000 0.000 2.307 13 L HA 0.759 5.099 4.340 0.000 0.000 0.284 13 L C -1.071 175.799 176.870 0.000 0.000 1.023 13 L CA -0.256 54.584 54.840 -0.000 0.000 0.810 13 L CB 0.787 42.846 42.059 0.000 0.000 1.231 13 L HN 0.828 nan 8.230 nan 0.000 0.423 14 C N 5.551 124.850 119.300 -0.001 0.000 2.396 14 C HA 0.604 5.064 4.460 0.000 0.000 0.321 14 C C -0.306 174.684 174.990 -0.000 0.000 1.233 14 C CA -1.008 58.010 59.018 -0.001 0.000 1.440 14 C CB 0.926 28.663 27.740 -0.005 0.000 2.110 14 C HN 0.618 nan 8.230 nan 0.000 0.473 15 L N 3.202 124.429 121.223 0.006 0.000 2.334 15 L HA 0.826 5.166 4.340 0.000 0.000 0.277 15 L C 0.824 177.703 176.870 0.016 0.000 1.075 15 L CA 1.008 55.855 54.840 0.012 0.000 0.804 15 L CB 0.947 43.018 42.059 0.020 0.000 1.174 15 L HN 0.945 nan 8.230 nan 0.000 0.438 16 G N -0.012 108.798 108.800 0.015 0.000 2.682 16 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 16 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 16 G C -1.763 173.161 174.900 0.041 0.000 1.341 16 G CA -0.452 44.644 45.100 -0.008 0.000 0.784 16 G HN 0.776 nan 8.290 nan 0.000 0.497 17 H N -2.238 116.843 119.070 0.018 0.000 2.977 17 H HA 0.704 5.260 4.556 0.000 0.000 0.350 17 H C -0.016 175.374 175.328 0.103 0.000 1.238 17 H CA -0.770 55.287 56.048 0.016 0.000 1.124 17 H CB 0.672 30.447 29.762 0.022 0.000 1.866 17 H HN 0.894 nan 8.280 nan 0.000 0.550 18 H N 0.508 119.642 119.070 0.107 0.000 2.581 18 H HA 0.771 5.327 4.556 0.000 0.000 0.369 18 H C -0.913 174.477 175.328 0.103 0.000 1.351 18 H CA -0.838 55.239 56.048 0.048 0.000 1.434 18 H CB 0.834 30.625 29.762 0.049 0.000 1.558 18 H HN 0.851 nan 8.280 nan 0.000 0.608 19 A N 0.961 123.810 122.820 0.047 0.000 2.532 19 A HA 0.434 4.754 4.320 0.000 0.000 0.296 19 A C -0.575 176.939 177.584 -0.116 0.000 1.058 19 A CA -0.382 51.629 52.037 -0.042 0.000 0.729 19 A CB 1.076 20.086 19.000 0.016 0.000 1.285 19 A HN 0.794 nan 8.150 nan 0.000 0.396 20 V N 0.381 120.208 119.914 -0.146 0.000 3.109 20 V HA 0.693 4.813 4.120 0.000 0.000 0.317 20 V C -1.951 174.109 176.094 -0.057 0.000 1.074 20 V CA -1.563 60.670 62.300 -0.111 0.000 1.033 20 V CB 0.756 32.502 31.823 -0.127 0.000 1.111 20 V HN 0.612 nan 8.190 nan 0.000 0.458 21 P HA 0.141 nan 4.420 nan 0.000 0.214 21 P C 0.450 177.736 177.300 -0.022 0.000 1.162 21 P CA 1.732 64.816 63.100 -0.026 0.000 0.871 21 P CB -0.062 31.625 31.700 -0.021 0.000 0.783 22 N N -0.027 118.658 118.700 -0.024 0.000 2.626 22 N HA 0.486 5.226 4.740 0.000 0.000 0.249 22 N C 0.486 175.983 175.510 -0.022 0.000 1.021 22 N CA -0.188 52.851 53.050 -0.018 0.000 0.886 22 N CB 0.414 38.893 38.487 -0.014 0.000 1.149 22 N HN 0.121 nan 8.380 nan 0.000 0.517 23 G N -0.079 108.708 108.800 -0.021 0.000 2.479 23 G HA2 0.474 4.434 3.960 0.000 0.000 0.275 23 G HA3 0.474 4.434 3.960 0.000 0.000 0.275 23 G C 0.163 175.055 174.900 -0.013 0.000 1.421 23 G CA 0.420 45.507 45.100 -0.022 0.000 1.059 23 G HN 0.646 nan 8.290 nan 0.000 0.535 24 T N -0.355 114.193 114.554 -0.009 0.000 2.907 24 T HA 0.522 4.872 4.350 0.000 0.000 0.292 24 T C -0.253 174.446 174.700 -0.001 0.000 1.043 24 T CA -0.252 61.845 62.100 -0.004 0.000 1.003 24 T CB 1.677 70.544 68.868 -0.002 0.000 1.084 24 T HN 0.304 nan 8.240 nan 0.000 0.483 25 I N 2.038 122.608 120.570 0.000 0.000 2.437 25 I HA 0.644 4.814 4.170 0.000 0.000 0.298 25 I C -0.564 175.555 176.117 0.003 0.000 0.984 25 I CA -0.774 60.527 61.300 0.002 0.000 1.214 25 I CB 1.601 39.602 38.000 0.001 0.000 1.365 25 I HN 0.230 nan 8.210 nan 0.000 0.469 26 V N 5.362 125.279 119.914 0.004 0.000 3.130 26 V HA 0.403 4.523 4.120 0.000 0.000 0.310 26 V C -0.604 175.493 176.094 0.005 0.000 1.158 26 V CA -0.988 61.315 62.300 0.006 0.000 1.029 26 V CB 2.748 34.576 31.823 0.008 0.000 1.057 26 V HN 0.642 nan 8.190 nan 0.000 0.436 27 K N 1.237 121.641 120.400 0.006 0.000 2.156 27 K HA 0.797 5.117 4.320 0.000 0.000 0.254 27 K C -0.481 176.122 176.600 0.005 0.000 0.950 27 K CA -0.556 55.733 56.287 0.003 0.000 0.849 27 K CB 1.955 34.456 32.500 0.001 0.000 1.100 27 K HN 0.920 nan 8.250 nan 0.000 0.434 28 T N -2.557 111.998 114.554 0.003 0.000 2.838 28 T HA 0.372 4.722 4.350 0.000 0.000 0.292 28 T C 1.092 175.793 174.700 0.001 0.000 1.113 28 T CA -0.924 61.178 62.100 0.003 0.000 1.008 28 T CB 0.503 69.373 68.868 0.002 0.000 1.259 28 T HN 0.485 nan 8.240 nan 0.000 0.520 29 I N 1.140 121.711 120.570 0.002 0.000 2.800 29 I HA -0.067 4.103 4.170 0.000 0.000 0.266 29 I C 1.695 177.812 176.117 -0.000 0.000 1.249 29 I CA 1.594 62.894 61.300 0.000 0.000 1.458 29 I CB -0.513 37.487 38.000 0.001 0.000 1.093 29 I HN 0.938 nan 8.210 nan 0.000 0.466 30 T N -4.553 110.001 114.554 -0.000 0.000 3.460 30 T HA 0.310 4.660 4.350 0.000 0.000 0.304 30 T C -0.229 174.471 174.700 -0.000 0.000 0.991 30 T CA -0.543 61.556 62.100 -0.001 0.000 0.975 30 T CB 0.314 69.181 68.868 -0.000 0.000 1.196 30 T HN -0.075 nan 8.240 nan 0.000 0.490 31 D N 1.690 122.090 120.400 -0.000 0.000 2.795 31 D HA 0.159 4.799 4.640 0.000 0.000 0.206 31 D C -0.746 175.554 176.300 -0.000 0.000 1.278 31 D CA -0.272 53.728 54.000 -0.000 0.000 0.839 31 D CB 1.842 42.642 40.800 0.001 0.000 1.700 31 D HN 0.307 nan 8.370 nan 0.000 0.549 32 D N 0.809 121.208 120.400 -0.001 0.000 2.340 32 D HA -0.002 4.638 4.640 0.000 0.000 0.217 32 D C -0.189 176.111 176.300 -0.001 0.000 1.081 32 D CA 0.168 54.167 54.000 -0.002 0.000 0.842 32 D CB 0.943 41.741 40.800 -0.003 0.000 0.934 32 D HN 0.289 nan 8.370 nan 0.000 0.511 33 Q N 0.414 120.214 119.800 0.000 0.000 2.418 33 Q HA 0.457 4.797 4.340 0.000 0.000 0.240 33 Q C -1.511 174.490 176.000 0.001 0.000 0.859 33 Q CA -0.292 55.511 55.803 0.001 0.000 0.916 33 Q CB 2.396 31.135 28.738 0.000 0.000 1.448 33 Q HN 0.223 nan 8.270 nan 0.000 0.439 34 I N 0.335 120.906 120.570 0.002 0.000 3.181 34 I HA 0.472 4.642 4.170 0.000 0.000 0.311 34 I C -1.746 174.373 176.117 0.003 0.000 1.287 34 I CA -0.591 60.710 61.300 0.002 0.000 0.958 34 I CB 2.657 40.658 38.000 0.002 0.000 1.294 34 I HN 0.590 nan 8.210 nan 0.000 0.467 35 E N 3.622 123.824 120.200 0.003 0.000 2.218 35 E HA 0.536 4.886 4.350 0.000 0.000 0.263 35 E C -1.428 175.174 176.600 0.003 0.000 0.879 35 E CA -0.663 55.739 56.400 0.003 0.000 0.762 35 E CB 1.984 31.686 29.700 0.002 0.000 1.166 35 E HN 0.506 nan 8.360 nan 0.000 0.415 36 V N 1.367 121.283 119.914 0.002 0.000 3.267 36 V HA 0.497 4.617 4.120 0.000 0.000 0.317 36 V C 0.984 177.075 176.094 -0.005 0.000 1.131 36 V CA 0.253 62.556 62.300 0.004 0.000 1.031 36 V CB 1.160 32.988 31.823 0.008 0.000 1.159 36 V HN 0.810 nan 8.190 nan 0.000 0.454 37 T N -1.675 112.875 114.554 -0.008 0.000 3.100 37 T HA 0.222 4.572 4.350 0.000 0.000 0.253 37 T C 0.537 175.219 174.700 -0.030 0.000 1.118 37 T CA 0.718 62.791 62.100 -0.045 0.000 1.058 37 T CB -0.891 67.910 68.868 -0.111 0.000 0.953 37 T HN 1.116 nan 8.240 nan 0.000 0.515 38 N N -0.521 118.176 118.700 -0.004 0.000 3.049 38 N HA 0.438 5.178 4.740 0.000 0.000 0.244 38 N C -2.317 173.197 175.510 0.007 0.000 1.203 38 N CA -0.352 52.699 53.050 0.001 0.000 0.945 38 N CB 1.341 39.833 38.487 0.008 0.000 1.616 38 N HN 0.288 nan 8.380 nan 0.000 0.505 39 A N 1.106 123.930 122.820 0.006 0.000 2.572 39 A HA 0.676 4.996 4.320 0.000 0.000 0.295 39 A C -0.807 176.781 177.584 0.006 0.000 1.072 39 A CA -0.477 51.564 52.037 0.007 0.000 0.691 39 A CB 1.824 20.828 19.000 0.008 0.000 1.291 39 A HN 0.612 nan 8.150 nan 0.000 0.404 40 T N -0.386 114.171 114.554 0.006 0.000 2.919 40 T HA 0.600 4.950 4.350 0.000 0.000 0.282 40 T C -0.929 173.773 174.700 0.004 0.000 1.020 40 T CA -0.360 61.741 62.100 0.002 0.000 0.994 40 T CB 1.211 70.077 68.868 -0.003 0.000 1.180 40 T HN 0.567 nan 8.240 nan 0.000 0.566 41 E N 1.623 121.824 120.200 0.001 0.000 2.171 41 E HA 0.352 4.702 4.350 0.000 0.000 0.271 41 E C 0.314 176.915 176.600 0.000 0.000 0.916 41 E CA -0.331 56.073 56.400 0.008 0.000 0.774 41 E CB 1.631 31.336 29.700 0.009 0.000 1.128 41 E HN 0.575 nan 8.360 nan 0.000 0.403 42 L N 1.673 122.908 121.223 0.020 0.000 2.585 42 L HA 0.236 4.576 4.340 0.000 0.000 0.226 42 L C 0.384 177.278 176.870 0.040 0.000 1.113 42 L CA 0.115 54.954 54.840 -0.003 0.000 0.876 42 L CB 0.484 42.566 42.059 0.039 0.000 1.072 42 L HN 0.066 nan 8.230 nan 0.000 0.468 43 V N 1.020 120.973 119.914 0.067 0.000 2.350 43 V HA 0.241 4.361 4.120 0.000 0.000 0.285 43 V C 0.092 176.207 176.094 0.036 0.000 1.014 43 V CA -0.610 61.734 62.300 0.074 0.000 0.831 43 V CB 1.531 33.391 31.823 0.062 0.000 1.000 43 V HN 0.122 nan 8.190 nan 0.000 0.433 44 Q N 2.353 122.173 119.800 0.034 0.000 2.297 44 Q HA 0.217 4.557 4.340 0.000 0.000 0.267 44 Q C 0.844 176.865 176.000 0.035 0.000 1.006 44 Q CA 0.242 56.062 55.803 0.030 0.000 0.896 44 Q CB 1.570 30.328 28.738 0.034 0.000 1.186 44 Q HN 0.915 nan 8.270 nan 0.000 0.392 45 S N 0.473 116.191 115.700 0.030 0.000 2.559 45 S HA 0.151 4.621 4.470 0.000 0.000 0.226 45 S C 0.690 175.312 174.600 0.037 0.000 1.030 45 S CA -0.410 57.809 58.200 0.031 0.000 0.956 45 S CB 0.782 63.995 63.200 0.021 0.000 0.900 45 S HN 0.325 nan 8.310 nan 0.000 0.510 46 S N 1.029 116.749 115.700 0.034 0.000 2.568 46 S HA 0.750 5.220 4.470 0.000 0.000 0.302 46 S C -0.763 173.860 174.600 0.037 0.000 1.082 46 S CA -0.410 57.810 58.200 0.033 0.000 1.009 46 S CB 1.881 65.096 63.200 0.025 0.000 1.069 46 S HN 0.256 nan 8.310 nan 0.000 0.500 47 S N 0.658 116.380 115.700 0.037 0.000 2.536 47 S HA 0.426 4.896 4.470 0.000 0.000 0.298 47 S C 1.367 175.986 174.600 0.032 0.000 1.083 47 S CA -0.087 58.136 58.200 0.039 0.000 0.995 47 S CB 1.242 64.468 63.200 0.044 0.000 1.058 47 S HN 0.928 nan 8.310 nan 0.000 0.488 48 T N 1.527 116.100 114.554 0.031 0.000 2.803 48 T HA 0.127 4.477 4.350 0.000 0.000 0.269 48 T C 1.534 176.249 174.700 0.025 0.000 1.052 48 T CA 1.766 63.882 62.100 0.027 0.000 1.136 48 T CB -0.704 68.180 68.868 0.027 0.000 0.864 48 T HN 1.705 nan 8.240 nan 0.000 0.467 49 G N 0.209 109.027 108.800 0.028 0.000 2.259 49 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 49 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 49 G C 0.232 175.147 174.900 0.025 0.000 1.001 49 G CA 0.107 45.222 45.100 0.026 0.000 0.627 49 G HN 0.909 nan 8.290 nan 0.000 0.501 50 K N -0.039 120.377 120.400 0.027 0.000 2.295 50 K HA 0.828 5.148 4.320 0.000 0.000 0.239 50 K C -0.091 176.530 176.600 0.034 0.000 0.991 50 K CA -0.661 55.642 56.287 0.026 0.000 0.845 50 K CB 2.243 34.756 32.500 0.022 0.000 1.197 50 K HN 0.462 nan 8.250 nan 0.000 0.441 51 I N 1.000 121.590 120.570 0.034 0.000 2.297 51 I HA 0.211 4.381 4.170 0.000 0.000 0.291 51 I C -0.071 176.077 176.117 0.051 0.000 1.033 51 I CA -0.697 60.632 61.300 0.048 0.000 1.253 51 I CB 0.803 38.828 38.000 0.041 0.000 1.396 51 I HN 0.582 nan 8.210 nan 0.000 0.476 52 c N 5.558 124.196 118.600 0.063 0.000 2.633 52 c HA -0.041 4.529 4.570 0.000 0.000 0.415 52 c C 2.049 176.181 174.090 0.070 0.000 1.393 52 c CA -0.262 56.101 56.329 0.058 0.000 1.700 52 c CB -1.077 41.466 42.510 0.054 0.000 2.541 52 c HN 0.922 nan 8.230 nan 0.000 0.603 53 N N 2.569 121.299 118.700 0.050 0.000 2.348 53 N HA -0.169 4.571 4.740 0.000 0.000 0.185 53 N C 0.929 176.474 175.510 0.057 0.000 1.019 53 N CA 1.519 54.599 53.050 0.050 0.000 0.880 53 N CB -0.072 38.434 38.487 0.031 0.000 0.965 53 N HN 0.876 nan 8.380 nan 0.000 0.437 54 N N -1.298 117.426 118.700 0.041 0.000 2.036 54 N HA 0.134 4.874 4.740 0.000 0.000 0.228 54 N C -1.836 173.648 175.510 -0.043 0.000 1.368 54 N CA -0.424 52.640 53.050 0.023 0.000 0.846 54 N CB 0.044 38.539 38.487 0.014 0.000 1.145 54 N HN 0.100 nan 8.380 nan 0.000 0.502 55 P HA -0.025 nan 4.420 nan 0.000 0.222 55 P C -0.291 176.779 177.300 -0.382 0.000 1.147 55 P CA 1.280 64.206 63.100 -0.290 0.000 0.790 55 P CB -0.041 31.405 31.700 -0.424 0.000 0.780 56 H N -2.134 116.996 119.070 0.100 0.000 2.569 56 H HA 0.261 4.817 4.556 -0.000 0.000 0.357 56 H C 0.017 175.420 175.328 0.125 0.000 1.153 56 H CA -0.761 55.378 56.048 0.152 0.000 1.193 56 H CB 1.386 31.317 29.762 0.282 0.000 1.602 56 H HN -0.341 nan 8.280 nan 0.000 0.523 57 R N 3.122 123.771 120.500 0.248 0.000 2.309 57 R HA 0.234 4.574 4.340 0.000 0.000 0.331 57 R C -0.189 176.221 176.300 0.183 0.000 1.116 57 R CA -0.216 55.989 56.100 0.174 0.000 0.970 57 R CB -1.925 28.466 30.300 0.152 0.000 1.024 57 R HN 0.509 nan 8.270 nan 0.000 0.472 58 I N 4.648 125.293 120.570 0.126 0.000 2.359 58 I HA 0.361 4.531 4.170 0.000 0.000 0.294 58 I C -0.224 175.893 176.117 0.000 0.000 0.987 58 I CA -0.814 60.522 61.300 0.060 0.000 1.225 58 I CB 1.740 39.764 38.000 0.039 0.000 1.366 58 I HN 0.439 nan 8.210 nan 0.000 0.466 59 L N 7.187 128.347 121.223 -0.105 0.000 2.305 59 L HA 0.449 4.789 4.340 0.000 0.000 0.284 59 L C -0.581 175.983 176.870 -0.509 0.000 1.013 59 L CA -0.165 54.535 54.840 -0.234 0.000 0.819 59 L CB 1.279 43.188 42.059 -0.251 0.000 1.227 59 L HN 0.415 nan 8.230 nan 0.000 0.417 60 D N 3.298 123.527 120.400 -0.284 0.000 2.339 60 D HA 0.246 4.886 4.640 0.000 0.000 0.241 60 D C 1.084 177.230 176.300 -0.256 0.000 1.183 60 D CA 0.172 54.010 54.000 -0.269 0.000 0.859 60 D CB 1.840 42.587 40.800 -0.088 0.000 1.067 60 D HN 0.810 nan 8.370 nan 0.000 0.484 61 G N 3.842 112.301 108.800 -0.568 0.000 2.708 61 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 61 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 61 G C 1.273 176.180 174.900 0.012 0.000 1.141 61 G CA 0.325 45.148 45.100 -0.461 0.000 0.788 61 G HN 0.567 nan 8.290 nan 0.000 0.531 62 R N -0.244 120.313 120.500 0.096 0.000 3.753 62 R HA -0.341 3.999 4.340 0.000 0.000 0.472 62 R C 2.171 178.558 176.300 0.145 0.000 0.242 62 R CA 2.416 58.605 56.100 0.149 0.000 1.482 62 R CB -1.532 28.905 30.300 0.229 0.000 0.920 62 R HN 0.431 nan 8.270 nan 0.000 0.594 63 A N -0.866 122.079 122.820 0.208 0.000 2.275 63 A HA 0.262 4.582 4.320 0.000 0.000 0.212 63 A C 0.213 177.832 177.584 0.058 0.000 1.201 63 A CA 0.551 52.718 52.037 0.217 0.000 0.843 63 A CB 0.007 19.243 19.000 0.394 0.000 0.873 63 A HN 0.400 nan 8.150 nan 0.000 0.492 64 c N 0.405 119.000 118.600 -0.008 0.000 2.366 64 c HA 0.669 5.239 4.570 0.000 0.000 0.345 64 c C 0.879 174.871 174.090 -0.163 0.000 1.209 64 c CA -0.296 55.924 56.329 -0.181 0.000 2.050 64 c CB 1.136 43.472 42.510 -0.290 0.000 2.359 64 c HN 0.587 nan 8.230 nan 0.000 0.527 65 T N 0.078 114.514 114.554 -0.196 0.000 2.929 65 T HA 0.360 4.710 4.350 0.000 0.000 0.284 65 T C 0.848 175.264 174.700 -0.472 0.000 1.014 65 T CA -0.636 61.331 62.100 -0.222 0.000 1.051 65 T CB 0.823 69.635 68.868 -0.094 0.000 1.028 65 T HN 0.456 nan 8.240 nan 0.000 0.485 66 L N 1.465 122.197 121.223 -0.818 0.000 2.089 66 L HA -0.089 4.251 4.340 0.000 0.000 0.213 66 L C 2.043 178.524 176.870 -0.649 0.000 1.079 66 L CA 1.633 55.801 54.840 -1.121 0.000 0.758 66 L CB -0.940 40.398 42.059 -1.202 0.000 0.891 66 L HN 0.746 nan 8.230 nan 0.000 0.433 67 I N -0.415 119.867 120.570 -0.480 0.000 2.133 67 I HA -0.258 3.912 4.170 0.000 0.000 0.238 67 I C 2.212 178.135 176.117 -0.323 0.000 1.074 67 I CA 1.403 62.455 61.300 -0.414 0.000 1.342 67 I CB -1.461 36.334 38.000 -0.341 0.000 1.053 67 I HN 0.280 nan 8.210 nan 0.000 0.404 68 D N 0.889 121.154 120.400 -0.225 0.000 2.190 68 D HA -0.145 4.495 4.640 0.000 0.000 0.200 68 D C 2.163 178.337 176.300 -0.211 0.000 0.992 68 D CA 1.470 55.357 54.000 -0.188 0.000 0.854 68 D CB 0.046 40.751 40.800 -0.159 0.000 0.936 68 D HN 0.350 nan 8.370 nan 0.000 0.462 69 A N 0.341 123.002 122.820 -0.266 0.000 1.929 69 A HA -0.071 4.249 4.320 0.000 0.000 0.216 69 A C 2.159 179.679 177.584 -0.108 0.000 1.176 69 A CA 0.726 52.657 52.037 -0.176 0.000 0.628 69 A CB -0.553 18.273 19.000 -0.289 0.000 0.816 69 A HN 0.260 nan 8.150 nan 0.000 0.444 70 L N -0.158 120.941 121.223 -0.206 0.000 2.017 70 L HA -0.099 4.241 4.340 0.000 0.000 0.208 70 L C 2.236 179.033 176.870 -0.122 0.000 1.073 70 L CA 1.750 56.464 54.840 -0.209 0.000 0.745 70 L CB -0.363 41.437 42.059 -0.431 0.000 0.894 70 L HN 0.370 nan 8.230 nan 0.000 0.432 71 L N -0.357 120.750 121.223 -0.194 0.000 2.093 71 L HA 0.048 4.388 4.340 0.000 0.000 0.208 71 L C 1.375 178.243 176.870 -0.003 0.000 1.085 71 L CA 0.977 55.719 54.840 -0.164 0.000 0.755 71 L CB -0.836 41.029 42.059 -0.324 0.000 0.904 71 L HN 0.655 nan 8.230 nan 0.000 0.435 72 G N 0.668 109.465 108.800 -0.004 0.000 2.309 72 G HA2 -0.186 3.774 3.960 0.000 0.000 0.183 72 G HA3 -0.186 3.774 3.960 0.000 0.000 0.183 72 G C -0.169 174.696 174.900 -0.057 0.000 1.063 72 G CA -0.249 44.841 45.100 -0.017 0.000 0.768 72 G HN 0.281 nan 8.290 nan 0.000 0.490 73 D N 0.154 120.490 120.400 -0.107 0.000 2.488 73 D HA 0.158 4.798 4.640 0.000 0.000 0.238 73 D C -0.108 176.101 176.300 -0.152 0.000 1.138 73 D CA -1.068 52.798 54.000 -0.224 0.000 0.873 73 D CB 1.202 41.865 40.800 -0.228 0.000 1.183 73 D HN 0.115 nan 8.370 nan 0.000 0.458 74 P HA -0.216 nan 4.420 nan 0.000 0.219 74 P C 0.989 178.325 177.300 0.061 0.000 1.161 74 P CA 1.738 64.840 63.100 0.004 0.000 0.909 74 P CB -0.166 31.554 31.700 0.033 0.000 0.793 75 H N -2.245 116.807 119.070 -0.030 0.000 2.553 75 H HA 0.151 4.707 4.556 -0.000 0.000 0.269 75 H C 0.303 175.657 175.328 0.042 0.000 1.011 75 H CA 0.457 56.508 56.048 0.004 0.000 1.150 75 H CB -1.190 28.583 29.762 0.018 0.000 1.339 75 H HN 0.168 nan 8.280 nan 0.000 0.604 76 c N 0.819 119.307 118.600 -0.188 0.000 3.000 76 c HA 0.158 4.728 4.570 0.000 0.000 0.286 76 c C 1.489 175.642 174.090 0.105 0.000 1.343 76 c CA -0.599 55.733 56.329 0.005 0.000 1.742 76 c CB 0.003 42.422 42.510 -0.152 0.000 2.200 76 c HN 0.445 nan 8.230 nan 0.000 0.621 77 D N 0.973 121.387 120.400 0.022 0.000 2.219 77 D HA -0.102 4.538 4.640 0.000 0.000 0.205 77 D C 2.136 178.432 176.300 -0.008 0.000 0.970 77 D CA 0.863 54.873 54.000 0.017 0.000 0.851 77 D CB -0.004 40.799 40.800 0.006 0.000 0.943 77 D HN 0.365 nan 8.370 nan 0.000 0.488 78 V N 0.044 119.902 119.914 -0.093 0.000 2.720 78 V HA -0.196 3.924 4.120 0.000 0.000 0.256 78 V C 1.242 177.156 176.094 -0.300 0.000 1.082 78 V CA 1.250 63.404 62.300 -0.242 0.000 1.101 78 V CB -0.549 31.028 31.823 -0.410 0.000 0.693 78 V HN 0.054 nan 8.190 nan 0.000 0.479 79 F N -0.195 119.755 119.950 0.001 0.000 2.732 79 F HA 0.297 4.824 4.527 -0.000 0.000 0.303 79 F C 1.330 177.172 175.800 0.069 0.000 1.110 79 F CA -0.177 57.844 58.000 0.035 0.000 1.355 79 F CB -0.134 38.889 39.000 0.038 0.000 1.081 79 F HN 0.126 nan 8.300 nan 0.000 0.565 80 Q N 1.878 121.778 119.800 0.166 0.000 2.275 80 Q HA -0.093 4.247 4.340 0.000 0.000 0.293 80 Q C 0.369 176.464 176.000 0.158 0.000 1.129 80 Q CA 0.593 56.479 55.803 0.139 0.000 0.971 80 Q CB -0.340 28.442 28.738 0.074 0.000 1.098 80 Q HN 0.514 nan 8.270 nan 0.000 0.386 81 N N 1.077 119.904 118.700 0.210 0.000 2.901 81 N HA -0.178 4.562 4.740 0.000 0.000 0.248 81 N C -0.445 175.201 175.510 0.227 0.000 1.044 81 N CA 0.126 53.299 53.050 0.204 0.000 0.847 81 N CB -0.393 38.172 38.487 0.130 0.000 1.127 81 N HN 0.517 nan 8.380 nan 0.000 0.562 82 E N 1.911 122.295 120.200 0.308 0.000 2.418 82 E HA 0.206 4.556 4.350 0.000 0.000 0.261 82 E C 0.408 177.276 176.600 0.446 0.000 1.070 82 E CA 0.480 57.091 56.400 0.351 0.000 0.931 82 E CB 0.731 30.695 29.700 0.439 0.000 0.954 82 E HN 0.275 nan 8.360 nan 0.000 0.439 83 T N 0.253 115.027 114.554 0.366 0.000 2.926 83 T HA 0.838 5.188 4.350 0.000 0.000 0.289 83 T C -1.019 173.940 174.700 0.432 0.000 1.054 83 T CA -0.760 61.480 62.100 0.233 0.000 1.015 83 T CB 0.848 69.737 68.868 0.036 0.000 1.167 83 T HN 0.660 nan 8.240 nan 0.000 0.526 84 W N -0.352 120.991 121.300 0.071 0.000 3.173 84 W HA 0.622 5.282 4.660 -0.000 0.000 0.313 84 W C -0.950 175.597 176.519 0.048 0.000 1.228 84 W CA -0.774 56.604 57.345 0.055 0.000 1.185 84 W CB 0.171 29.666 29.460 0.058 0.000 1.390 84 W HN 0.481 nan 8.180 nan 0.000 0.568 85 D N 0.534 121.085 120.400 0.252 0.000 2.338 85 D HA 0.123 4.763 4.640 0.000 0.000 0.224 85 D C -0.426 175.942 176.300 0.113 0.000 0.967 85 D CA 1.047 55.159 54.000 0.186 0.000 0.896 85 D CB 0.683 41.668 40.800 0.308 0.000 1.028 85 D HN 0.243 nan 8.370 nan 0.000 0.493 86 L N 0.631 121.942 121.223 0.146 0.000 2.491 86 L HA 0.346 4.686 4.340 0.000 0.000 0.267 86 L C -1.576 175.282 176.870 -0.020 0.000 0.971 86 L CA -0.710 54.059 54.840 -0.118 0.000 0.857 86 L CB 1.473 43.201 42.059 -0.551 0.000 1.226 86 L HN -0.223 nan 8.230 nan 0.000 0.408 87 F N 5.332 125.097 119.950 -0.309 0.000 2.410 87 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 87 F C -0.273 175.306 175.800 -0.369 0.000 1.106 87 F CA -0.299 57.328 58.000 -0.622 0.000 1.163 87 F CB 1.082 39.361 39.000 -1.201 0.000 1.129 87 F HN 0.231 nan 8.300 nan 0.000 0.516 88 V N 6.208 125.914 119.914 -0.347 0.000 2.311 88 V HA 0.188 4.308 4.120 0.000 0.000 0.275 88 V C -0.296 175.777 176.094 -0.034 0.000 1.022 88 V CA -0.771 61.450 62.300 -0.132 0.000 0.830 88 V CB 0.959 32.688 31.823 -0.156 0.000 1.012 88 V HN 0.674 nan 8.190 nan 0.000 0.452 89 E N 4.162 124.418 120.200 0.093 0.000 2.194 89 E HA 0.368 4.718 4.350 0.000 0.000 0.284 89 E C -0.417 176.197 176.600 0.023 0.000 1.035 89 E CA -0.760 55.689 56.400 0.081 0.000 0.836 89 E CB 1.143 30.855 29.700 0.021 0.000 1.070 89 E HN 0.395 nan 8.360 nan 0.000 0.401 90 R N 0.915 121.430 120.500 0.025 0.000 2.410 90 R HA 0.042 4.382 4.340 0.000 0.000 0.288 90 R C 1.292 177.612 176.300 0.034 0.000 1.051 90 R CA -0.167 55.949 56.100 0.026 0.000 1.021 90 R CB 0.682 31.005 30.300 0.039 0.000 1.032 90 R HN 0.592 nan 8.270 nan 0.000 0.481 91 S N 1.268 116.985 115.700 0.028 0.000 2.442 91 S HA -0.131 4.339 4.470 0.000 0.000 0.236 91 S C 0.729 175.357 174.600 0.048 0.000 1.007 91 S CA 1.091 59.307 58.200 0.028 0.000 0.965 91 S CB -0.194 63.017 63.200 0.018 0.000 0.773 91 S HN 0.653 nan 8.310 nan 0.000 0.504 92 N N 1.513 120.254 118.700 0.067 0.000 2.327 92 N HA 0.420 5.160 4.740 0.000 0.000 0.231 92 N C 0.170 175.791 175.510 0.186 0.000 1.130 92 N CA -0.047 53.064 53.050 0.101 0.000 0.845 92 N CB 0.325 38.861 38.487 0.081 0.000 1.073 92 N HN 0.531 nan 8.380 nan 0.000 0.496 93 A N 0.983 123.899 122.820 0.161 0.000 2.296 93 A HA 0.560 4.880 4.320 0.000 0.000 0.264 93 A C -0.258 177.494 177.584 0.279 0.000 1.097 93 A CA -0.014 52.136 52.037 0.188 0.000 0.811 93 A CB 0.172 19.211 19.000 0.065 0.000 1.072 93 A HN 0.343 nan 8.150 nan 0.000 0.495 94 F N -2.220 117.808 119.950 0.131 0.000 2.713 94 F HA 0.692 5.219 4.527 -0.000 0.000 0.311 94 F C -0.548 175.370 175.800 0.196 0.000 1.141 94 F CA -0.787 57.278 58.000 0.108 0.000 0.939 94 F CB 1.057 40.087 39.000 0.050 0.000 1.325 94 F HN 0.323 nan 8.300 nan 0.000 0.453 95 S N 1.140 116.902 115.700 0.104 0.000 2.451 95 S HA 0.378 4.848 4.470 0.000 0.000 0.301 95 S C -0.602 174.113 174.600 0.192 0.000 1.116 95 S CA -0.753 57.510 58.200 0.104 0.000 1.093 95 S CB 0.911 64.235 63.200 0.206 0.000 1.017 95 S HN 0.754 nan 8.310 nan 0.000 0.482 96 N N 1.694 120.491 118.700 0.163 0.000 2.644 96 N HA 0.363 5.103 4.740 0.000 0.000 0.313 96 N C -0.900 174.645 175.510 0.059 0.000 1.863 96 N CA -0.079 53.063 53.050 0.154 0.000 0.918 96 N CB 0.382 38.959 38.487 0.150 0.000 1.320 96 N HN 0.535 nan 8.380 nan 0.000 0.490 97 c N -0.163 118.448 118.600 0.018 0.000 3.236 97 c HA 0.429 4.999 4.570 0.000 0.000 0.376 97 c C -0.784 173.318 174.090 0.020 0.000 2.349 97 c CA -0.570 55.679 56.329 -0.132 0.000 1.235 97 c CB 0.271 42.435 42.510 -0.577 0.000 2.754 97 c HN 0.453 nan 8.230 nan 0.000 0.443 98 Y N 2.258 122.521 120.300 -0.062 0.000 2.597 98 Y HA 0.270 4.820 4.550 0.000 0.000 0.336 98 Y C -1.945 174.182 175.900 0.378 0.000 1.216 98 Y CA -0.333 57.909 58.100 0.237 0.000 1.463 98 Y CB 0.463 39.180 38.460 0.428 0.000 1.303 98 Y HN 0.431 nan 8.280 nan 0.000 0.576 99 P HA 0.018 nan 4.420 nan 0.000 0.265 99 P C -1.654 175.885 177.300 0.399 0.000 1.222 99 P CA 0.789 63.946 63.100 0.095 0.000 0.767 99 P CB -0.245 31.374 31.700 -0.135 0.000 0.801 100 Y N 1.126 121.540 120.300 0.189 0.000 2.686 100 Y HA 0.835 5.385 4.550 0.000 0.000 0.330 100 Y C -0.850 175.084 175.900 0.057 0.000 1.082 100 Y CA -1.539 56.638 58.100 0.130 0.000 1.158 100 Y CB 1.626 40.105 38.460 0.032 0.000 1.333 100 Y HN 0.228 nan 8.280 nan 0.000 0.519 101 D N 0.281 120.755 120.400 0.124 0.000 2.861 101 D HA 0.384 5.024 4.640 0.000 0.000 0.216 101 D C -1.959 174.366 176.300 0.042 0.000 1.323 101 D CA -0.263 53.734 54.000 -0.006 0.000 0.917 101 D CB 1.257 42.052 40.800 -0.007 0.000 1.582 101 D HN 0.719 nan 8.370 nan 0.000 0.576 102 I N 4.243 124.865 120.570 0.085 0.000 2.359 102 I HA 0.346 4.516 4.170 0.000 0.000 0.284 102 I C -2.145 173.995 176.117 0.039 0.000 1.018 102 I CA -2.067 59.260 61.300 0.045 0.000 1.173 102 I CB 1.725 39.830 38.000 0.175 0.000 1.326 102 I HN 0.201 nan 8.210 nan 0.000 0.462 103 P HA 0.068 nan 4.420 nan 0.000 0.266 103 P C -0.116 177.262 177.300 0.129 0.000 1.215 103 P CA 0.396 63.509 63.100 0.022 0.000 0.763 103 P CB 0.350 32.047 31.700 -0.004 0.000 0.806 104 D N 1.961 122.445 120.400 0.140 0.000 2.873 104 D HA -0.259 4.381 4.640 0.000 0.000 0.228 104 D C 0.391 176.780 176.300 0.148 0.000 1.122 104 D CA 0.507 54.615 54.000 0.180 0.000 0.758 104 D CB -1.789 39.186 40.800 0.292 0.000 1.094 104 D HN 0.449 nan 8.370 nan 0.000 0.434 105 Y N 0.152 120.440 120.300 -0.021 0.000 2.139 105 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 105 Y C 2.222 178.045 175.900 -0.128 0.000 1.179 105 Y CA 2.995 61.043 58.100 -0.087 0.000 1.161 105 Y CB -0.412 38.004 38.460 -0.073 0.000 0.970 105 Y HN 0.254 nan 8.280 nan 0.000 0.511 106 A N -0.963 121.950 122.820 0.156 0.000 1.933 106 A HA -0.187 4.133 4.320 0.000 0.000 0.218 106 A C 2.378 179.914 177.584 -0.081 0.000 1.175 106 A CA 2.021 54.091 52.037 0.055 0.000 0.628 106 A CB -1.042 17.997 19.000 0.064 0.000 0.814 106 A HN 0.496 nan 8.150 nan 0.000 0.444 107 S N -0.749 114.902 115.700 -0.082 0.000 2.406 107 S HA -0.064 4.406 4.470 0.000 0.000 0.228 107 S C 1.793 176.165 174.600 -0.379 0.000 1.020 107 S CA 1.175 59.297 58.200 -0.130 0.000 0.965 107 S CB -0.282 62.938 63.200 0.034 0.000 0.798 107 S HN 0.457 nan 8.310 nan 0.000 0.488 108 L N 2.130 122.987 121.223 -0.611 0.000 2.072 108 L HA 0.121 4.461 4.340 0.000 0.000 0.205 108 L C 2.264 178.765 176.870 -0.615 0.000 1.079 108 L CA 1.610 55.918 54.840 -0.886 0.000 0.752 108 L CB -0.565 40.910 42.059 -0.973 0.000 0.906 108 L HN 0.116 nan 8.230 nan 0.000 0.436 109 R N -1.255 118.921 120.500 -0.539 0.000 2.081 109 R HA -0.170 4.170 4.340 0.000 0.000 0.235 109 R C 2.504 178.626 176.300 -0.297 0.000 1.131 109 R CA 1.550 57.380 56.100 -0.450 0.000 0.960 109 R CB -0.365 29.720 30.300 -0.359 0.000 0.856 109 R HN 0.494 nan 8.270 nan 0.000 0.436 110 S N 0.434 115.995 115.700 -0.233 0.000 2.383 110 S HA -0.106 4.364 4.470 0.000 0.000 0.227 110 S C 1.881 176.398 174.600 -0.139 0.000 1.026 110 S CA 1.306 59.419 58.200 -0.145 0.000 0.981 110 S CB -0.167 62.975 63.200 -0.097 0.000 0.818 110 S HN 0.418 nan 8.310 nan 0.000 0.472 111 L N -0.021 121.076 121.223 -0.210 0.000 2.341 111 L HA 0.338 4.678 4.340 0.000 0.000 0.214 111 L C 2.067 178.838 176.870 -0.165 0.000 1.115 111 L CA 1.034 55.771 54.840 -0.171 0.000 0.820 111 L CB -0.880 41.057 42.059 -0.204 0.000 0.944 111 L HN 0.119 nan 8.230 nan 0.000 0.452 112 V N 0.752 120.536 119.914 -0.215 0.000 2.407 112 V HA -0.067 4.053 4.120 0.000 0.000 0.245 112 V C 3.013 179.131 176.094 0.040 0.000 1.041 112 V CA 1.460 63.672 62.300 -0.146 0.000 1.040 112 V CB -0.875 30.803 31.823 -0.240 0.000 0.671 112 V HN 0.579 nan 8.190 nan 0.000 0.455 113 A N -0.707 122.136 122.820 0.038 0.000 1.908 113 A HA -0.261 4.059 4.320 0.000 0.000 0.218 113 A C 2.508 180.189 177.584 0.161 0.000 1.181 113 A CA 2.439 54.609 52.037 0.221 0.000 0.627 113 A CB -0.748 18.278 19.000 0.043 0.000 0.818 113 A HN 0.469 nan 8.150 nan 0.000 0.445 114 S N -1.148 114.564 115.700 0.020 0.000 2.489 114 S HA -0.051 4.419 4.470 0.000 0.000 0.228 114 S C 2.150 176.697 174.600 -0.089 0.000 0.995 114 S CA 1.321 59.511 58.200 -0.017 0.000 0.934 114 S CB -0.392 62.800 63.200 -0.014 0.000 0.771 114 S HN 0.655 nan 8.310 nan 0.000 0.522 115 S N 0.567 116.193 115.700 -0.123 0.000 2.387 115 S HA 0.143 4.613 4.470 0.000 0.000 0.226 115 S C 1.434 175.807 174.600 -0.379 0.000 1.026 115 S CA 1.431 59.523 58.200 -0.180 0.000 0.972 115 S CB -0.840 62.279 63.200 -0.135 0.000 0.814 115 S HN 1.128 nan 8.310 nan 0.000 0.477 116 G N 0.662 109.041 108.800 -0.701 0.000 2.273 116 G HA2 -0.191 3.769 3.960 0.000 0.000 0.280 116 G HA3 -0.191 3.769 3.960 0.000 0.000 0.280 116 G C 0.141 174.184 174.900 -1.429 0.000 1.047 116 G CA 0.755 44.898 45.100 -1.596 0.000 0.869 116 G HN 1.060 nan 8.290 nan 0.000 0.502 117 T N -1.608 112.323 114.554 -1.039 0.000 2.977 117 T HA 0.530 4.880 4.350 0.000 0.000 0.345 117 T C 0.018 174.751 174.700 0.055 0.000 1.562 117 T CA -0.539 61.355 62.100 -0.343 0.000 1.090 117 T CB 1.006 69.763 68.868 -0.185 0.000 1.383 117 T HN 0.510 nan 8.240 nan 0.000 0.484 118 L N 2.288 123.673 121.223 0.271 0.000 3.168 118 L HA 0.292 4.632 4.340 0.000 0.000 0.277 118 L C 0.559 177.658 176.870 0.382 0.000 1.245 118 L CA -0.373 54.721 54.840 0.424 0.000 1.035 118 L CB 0.802 43.126 42.059 0.442 0.000 1.399 118 L HN 0.566 nan 8.230 nan 0.000 0.580 119 E N 1.043 121.377 120.200 0.222 0.000 2.562 119 E HA -0.098 4.252 4.350 0.000 0.000 0.241 119 E C -0.584 176.055 176.600 0.065 0.000 1.136 119 E CA 0.231 56.693 56.400 0.103 0.000 0.952 119 E CB -0.214 29.491 29.700 0.008 0.000 0.975 119 E HN 0.162 nan 8.360 nan 0.000 0.494 120 F N 3.176 122.997 119.950 -0.216 0.000 2.415 120 F HA 0.470 4.997 4.527 -0.000 0.000 0.348 120 F C -0.071 175.458 175.800 -0.451 0.000 1.119 120 F CA -1.395 56.286 58.000 -0.532 0.000 1.069 120 F CB 0.675 39.332 39.000 -0.573 0.000 1.124 120 F HN 0.358 nan 8.300 nan 0.000 0.472 121 I N 5.954 125.797 120.570 -1.212 0.000 2.354 121 I HA 0.156 4.326 4.170 0.000 0.000 0.286 121 I C -0.101 175.340 176.117 -1.128 0.000 1.007 121 I CA -0.477 60.193 61.300 -1.050 0.000 1.167 121 I CB 1.395 38.685 38.000 -1.183 0.000 1.320 121 I HN 0.494 nan 8.210 nan 0.000 0.458 122 T N 6.283 120.448 114.554 -0.648 0.000 2.779 122 T HA 0.176 4.526 4.350 0.000 0.000 0.296 122 T C 0.131 174.733 174.700 -0.163 0.000 0.938 122 T CA -0.068 61.819 62.100 -0.356 0.000 1.119 122 T CB 0.427 69.254 68.868 -0.068 0.000 0.891 122 T HN 0.512 nan 8.240 nan 0.000 0.526 123 E N 1.149 121.334 120.200 -0.025 0.000 2.243 123 E HA 0.546 4.896 4.350 0.000 0.000 0.260 123 E C 0.511 177.143 176.600 0.053 0.000 0.985 123 E CA -0.993 55.415 56.400 0.013 0.000 0.858 123 E CB 1.074 30.789 29.700 0.025 0.000 1.210 123 E HN 0.632 nan 8.360 nan 0.000 0.411 124 G N 1.425 110.182 108.800 -0.072 0.000 3.286 124 G HA2 0.269 4.229 3.960 0.000 0.000 0.303 124 G HA3 0.269 4.229 3.960 0.000 0.000 0.303 124 G C -0.673 174.120 174.900 -0.179 0.000 0.974 124 G CA -0.298 44.764 45.100 -0.063 0.000 1.635 124 G HN 0.177 nan 8.290 nan 0.000 0.535 125 F N 1.053 120.910 119.950 -0.156 0.000 2.485 125 F HA 0.373 4.900 4.527 -0.000 0.000 0.327 125 F C 1.481 176.923 175.800 -0.596 0.000 1.203 125 F CA 0.293 58.031 58.000 -0.438 0.000 1.295 125 F CB 1.335 40.017 39.000 -0.530 0.000 1.191 125 F HN 0.255 nan 8.300 nan 0.000 0.588 126 T N -1.232 112.926 114.554 -0.660 0.000 2.977 126 T HA 0.354 4.704 4.350 0.000 0.000 0.346 126 T C -1.283 173.117 174.700 -0.500 0.000 1.140 126 T CA -0.625 61.198 62.100 -0.462 0.000 1.040 126 T CB -0.383 68.319 68.868 -0.276 0.000 1.046 126 T HN 0.476 nan 8.240 nan 0.000 0.494 127 W N 2.693 124.038 121.300 0.074 0.000 2.253 127 W HA 0.413 5.072 4.660 -0.000 0.000 0.348 127 W C -0.045 176.469 176.519 -0.009 0.000 0.920 127 W CA -1.031 56.329 57.345 0.026 0.000 1.518 127 W CB 0.842 30.317 29.460 0.025 0.000 1.446 127 W HN 0.437 nan 8.180 nan 0.000 0.361 128 T N 1.887 116.539 114.554 0.163 0.000 2.733 128 T HA 0.461 4.811 4.350 0.000 0.000 0.294 128 T C 0.936 175.663 174.700 0.045 0.000 0.956 128 T CA 0.396 62.542 62.100 0.077 0.000 0.987 128 T CB 1.142 70.032 68.868 0.037 0.000 0.920 128 T HN 0.772 nan 8.240 nan 0.000 0.470 129 G N 2.128 110.941 108.800 0.021 0.000 2.179 129 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 129 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 129 G C 0.067 174.925 174.900 -0.069 0.000 0.990 129 G CA -0.054 45.036 45.100 -0.016 0.000 0.646 129 G HN 1.247 nan 8.290 nan 0.000 0.517 130 V N -2.663 117.209 119.914 -0.071 0.000 3.102 130 V HA 0.937 5.057 4.120 0.000 0.000 0.312 130 V C 0.187 176.255 176.094 -0.043 0.000 1.135 130 V CA -0.311 61.909 62.300 -0.133 0.000 1.022 130 V CB 1.664 33.303 31.823 -0.306 0.000 1.056 130 V HN 0.382 nan 8.190 nan 0.000 0.436 131 T N 2.810 117.337 114.554 -0.045 0.000 2.889 131 T HA 0.511 4.861 4.350 0.000 0.000 0.291 131 T C -0.250 174.434 174.700 -0.027 0.000 0.995 131 T CA -0.139 61.944 62.100 -0.028 0.000 1.092 131 T CB 1.025 69.862 68.868 -0.052 0.000 0.954 131 T HN 0.841 nan 8.240 nan 0.000 0.506 132 Q N 1.224 121.025 119.800 0.001 0.000 2.333 132 Q HA 0.411 4.751 4.340 0.000 0.000 0.266 132 Q C -0.209 175.792 176.000 0.002 0.000 1.053 132 Q CA -1.172 54.640 55.803 0.015 0.000 0.890 132 Q CB 0.913 29.708 28.738 0.095 0.000 1.337 132 Q HN 0.645 nan 8.270 nan 0.000 0.474 133 N N -0.113 118.602 118.700 0.024 0.000 2.696 133 N HA -0.148 4.592 4.740 0.000 0.000 0.256 133 N C -0.503 174.977 175.510 -0.049 0.000 1.031 133 N CA 0.846 53.914 53.050 0.030 0.000 0.730 133 N CB -1.487 37.033 38.487 0.055 0.000 0.894 133 N HN 0.795 nan 8.380 nan 0.000 0.544 134 G N -0.969 107.752 108.800 -0.131 0.000 2.606 134 G HA2 0.600 4.560 3.960 0.000 0.000 0.252 134 G HA3 0.600 4.560 3.960 0.000 0.000 0.252 134 G C 0.564 175.304 174.900 -0.267 0.000 1.206 134 G CA 0.259 45.150 45.100 -0.349 0.000 0.861 134 G HN 0.500 nan 8.290 nan 0.000 0.561 135 G N -1.651 106.971 108.800 -0.296 0.000 2.708 135 G HA2 0.608 4.568 3.960 0.000 0.000 0.289 135 G HA3 0.608 4.568 3.960 0.000 0.000 0.289 135 G C -1.257 173.610 174.900 -0.056 0.000 1.416 135 G CA 0.000 45.070 45.100 -0.051 0.000 0.829 135 G HN 1.053 nan 8.290 nan 0.000 0.480 136 S N -1.681 114.108 115.700 0.148 0.000 2.564 136 S HA 0.516 4.986 4.470 0.000 0.000 0.274 136 S C 1.284 175.956 174.600 0.121 0.000 1.124 136 S CA 0.449 58.749 58.200 0.168 0.000 0.869 136 S CB 1.642 65.124 63.200 0.471 0.000 1.105 136 S HN 1.536 nan 8.310 nan 0.000 0.472 137 S N 2.371 118.110 115.700 0.065 0.000 2.547 137 S HA 0.071 4.541 4.470 0.000 0.000 0.235 137 S C 1.422 176.042 174.600 0.032 0.000 0.980 137 S CA 0.701 58.918 58.200 0.028 0.000 0.941 137 S CB -0.329 62.867 63.200 -0.007 0.000 0.763 137 S HN 0.954 nan 8.310 nan 0.000 0.532 138 A N -0.548 122.314 122.820 0.069 0.000 2.238 138 A HA 0.350 4.670 4.320 0.000 0.000 0.210 138 A C 1.314 178.930 177.584 0.054 0.000 1.179 138 A CA 0.313 52.371 52.037 0.035 0.000 0.827 138 A CB -0.533 18.453 19.000 -0.023 0.000 0.856 138 A HN 0.641 nan 8.150 nan 0.000 0.488 139 c N 1.863 120.512 118.600 0.081 0.000 3.114 139 c HA 0.316 4.886 4.570 0.000 0.000 0.215 139 c C -0.187 173.922 174.090 0.031 0.000 1.759 139 c CA -1.128 55.211 56.329 0.017 0.000 1.455 139 c CB -1.317 41.177 42.510 -0.027 0.000 2.528 139 c HN 0.305 nan 8.230 nan 0.000 0.511 140 K N 2.051 122.471 120.400 0.033 0.000 2.453 140 K HA 0.008 4.328 4.320 0.000 0.000 0.280 140 K C 0.169 176.787 176.600 0.030 0.000 1.045 140 K CA 0.540 56.847 56.287 0.032 0.000 1.059 140 K CB 0.494 33.009 32.500 0.025 0.000 0.901 140 K HN 0.583 nan 8.250 nan 0.000 0.475 141 R N 2.093 122.613 120.500 0.033 0.000 2.332 141 R HA 0.248 4.588 4.340 0.000 0.000 0.306 141 R C 0.187 176.505 176.300 0.030 0.000 1.117 141 R CA 0.349 56.469 56.100 0.032 0.000 1.108 141 R CB 0.249 30.571 30.300 0.037 0.000 1.126 141 R HN 0.923 nan 8.270 nan 0.000 0.548 142 G N 4.462 113.279 108.800 0.028 0.000 2.542 142 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 142 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 142 G C -1.871 173.040 174.900 0.019 0.000 1.286 142 G CA -0.439 44.674 45.100 0.022 0.000 0.904 142 G HN 0.492 nan 8.290 nan 0.000 0.577 143 P HA 0.382 nan 4.420 nan 0.000 0.229 143 P C 0.949 178.256 177.300 0.012 0.000 1.160 143 P CA 1.657 64.765 63.100 0.012 0.000 0.777 143 P CB 0.093 31.799 31.700 0.009 0.000 0.814 144 A N -0.038 122.791 122.820 0.015 0.000 2.239 144 A HA 0.395 4.715 4.320 0.000 0.000 0.303 144 A C 0.082 177.679 177.584 0.022 0.000 1.114 144 A CA -0.537 51.509 52.037 0.014 0.000 0.871 144 A CB 0.119 19.128 19.000 0.014 0.000 1.201 144 A HN -0.063 nan 8.150 nan 0.000 0.506 145 N N 0.295 119.006 118.700 0.019 0.000 2.408 145 N HA 0.430 5.170 4.740 0.000 0.000 0.257 145 N C 0.231 175.777 175.510 0.059 0.000 1.064 145 N CA 0.381 53.452 53.050 0.035 0.000 0.952 145 N CB 1.390 39.886 38.487 0.015 0.000 1.093 145 N HN 0.784 nan 8.380 nan 0.000 0.490 146 G N 0.305 109.159 108.800 0.089 0.000 2.990 146 G HA2 0.736 4.696 3.960 0.000 0.000 0.208 146 G HA3 0.736 4.696 3.960 0.000 0.000 0.208 146 G C -1.190 173.863 174.900 0.255 0.000 1.334 146 G CA -0.164 45.012 45.100 0.127 0.000 1.024 146 G HN 0.404 nan 8.290 nan 0.000 0.574 147 F N -2.501 117.457 119.950 0.013 0.000 3.122 147 F HA 0.565 5.092 4.527 0.000 0.000 0.325 147 F C -1.501 174.265 175.800 -0.056 0.000 1.162 147 F CA -1.792 56.220 58.000 0.021 0.000 0.876 147 F CB 0.549 39.679 39.000 0.216 0.000 1.429 147 F HN 0.367 nan 8.300 nan 0.000 0.484 148 F N 2.368 121.984 119.950 -0.557 0.000 2.543 148 F HA 0.177 4.704 4.527 -0.000 0.000 0.375 148 F C 1.688 177.451 175.800 -0.062 0.000 1.075 148 F CA 0.751 58.535 58.000 -0.360 0.000 1.225 148 F CB 0.492 39.141 39.000 -0.584 0.000 1.099 148 F HN 0.454 nan 8.300 nan 0.000 0.561 149 S N 2.216 117.961 115.700 0.076 0.000 2.400 149 S HA -0.176 4.294 4.470 0.000 0.000 0.232 149 S C 1.675 176.275 174.600 0.000 0.000 1.025 149 S CA 0.808 59.038 58.200 0.050 0.000 0.993 149 S CB -0.151 63.041 63.200 -0.012 0.000 0.808 149 S HN 0.564 nan 8.310 nan 0.000 0.478 150 R N 0.895 121.338 120.500 -0.096 0.000 2.334 150 R HA 0.500 4.840 4.340 0.000 0.000 0.220 150 R C -0.104 176.247 176.300 0.084 0.000 0.917 150 R CA -0.059 55.886 56.100 -0.259 0.000 1.073 150 R CB -0.798 29.157 30.300 -0.574 0.000 1.056 150 R HN 0.459 nan 8.270 nan 0.000 0.506 151 L N 0.123 121.459 121.223 0.189 0.000 2.323 151 L HA 0.452 4.792 4.340 0.000 0.000 0.265 151 L C -0.109 176.974 176.870 0.356 0.000 1.012 151 L CA -1.004 54.007 54.840 0.285 0.000 0.820 151 L CB 1.688 43.928 42.059 0.302 0.000 1.334 151 L HN -0.165 nan 8.230 nan 0.000 0.427 152 N N 0.891 119.730 118.700 0.232 0.000 2.531 152 N HA 0.135 4.875 4.740 0.000 0.000 0.268 152 N C -1.561 173.944 175.510 -0.009 0.000 1.023 152 N CA -0.481 52.642 53.050 0.121 0.000 0.896 152 N CB 1.291 39.819 38.487 0.068 0.000 1.233 152 N HN 0.448 nan 8.380 nan 0.000 0.512 153 W N 6.869 127.978 121.300 -0.318 0.000 2.585 153 W HA 0.306 4.966 4.660 0.000 0.000 0.337 153 W C -0.793 175.561 176.519 -0.275 0.000 1.226 153 W CA -0.730 56.343 57.345 -0.454 0.000 1.463 153 W CB -0.175 28.780 29.460 -0.842 0.000 1.458 153 W HN 0.400 nan 8.180 nan 0.000 0.458 154 L N 7.084 128.430 121.223 0.205 0.000 2.305 154 L HA 0.402 4.742 4.340 0.000 0.000 0.281 154 L C 0.903 177.992 176.870 0.365 0.000 1.085 154 L CA -0.114 54.790 54.840 0.107 0.000 0.813 154 L CB 0.951 42.929 42.059 -0.134 0.000 1.157 154 L HN 0.264 nan 8.230 nan 0.000 0.436 155 T N -0.821 113.841 114.554 0.181 0.000 2.831 155 T HA 0.401 4.751 4.350 0.000 0.000 0.287 155 T C -0.530 174.285 174.700 0.190 0.000 1.070 155 T CA -1.245 60.983 62.100 0.212 0.000 1.010 155 T CB 1.601 70.399 68.868 -0.116 0.000 1.264 155 T HN 0.560 nan 8.240 nan 0.000 0.532 156 K N 0.127 120.666 120.400 0.231 0.000 2.380 156 K HA 0.460 4.780 4.320 0.000 0.000 0.267 156 K C -0.281 176.343 176.600 0.041 0.000 0.990 156 K CA -0.454 55.947 56.287 0.189 0.000 0.946 156 K CB 0.513 33.111 32.500 0.162 0.000 0.937 156 K HN 0.488 nan 8.250 nan 0.000 0.491 157 S N 1.513 117.226 115.700 0.022 0.000 2.538 157 S HA 0.145 4.615 4.470 0.000 0.000 0.288 157 S C -1.089 173.518 174.600 0.012 0.000 1.108 157 S CA -0.612 57.587 58.200 -0.000 0.000 0.971 157 S CB 0.796 63.986 63.200 -0.016 0.000 1.041 157 S HN 0.808 nan 8.310 nan 0.000 0.483 158 E N 2.416 122.620 120.200 0.007 0.000 2.160 158 E HA -0.169 4.181 4.350 0.000 0.000 0.180 158 E C -0.227 176.385 176.600 0.021 0.000 1.452 158 E CA 0.752 57.159 56.400 0.010 0.000 0.683 158 E CB -1.483 28.223 29.700 0.009 0.000 1.072 158 E HN 0.796 nan 8.360 nan 0.000 0.332 159 S N -2.043 113.671 115.700 0.024 0.000 3.614 159 S HA -0.157 4.313 4.470 0.000 0.000 0.360 159 S C -0.209 174.423 174.600 0.054 0.000 1.023 159 S CA 0.839 59.059 58.200 0.034 0.000 1.114 159 S CB -0.898 62.318 63.200 0.026 0.000 0.907 159 S HN 0.988 nan 8.310 nan 0.000 0.470 160 A N 0.192 123.056 122.820 0.074 0.000 2.597 160 A HA 0.716 5.036 4.320 0.000 0.000 0.292 160 A C -1.565 176.119 177.584 0.167 0.000 1.057 160 A CA -0.642 51.460 52.037 0.107 0.000 0.674 160 A CB 1.051 20.094 19.000 0.072 0.000 1.278 160 A HN 0.746 nan 8.150 nan 0.000 0.416 161 Y N 1.678 122.016 120.300 0.063 0.000 2.344 161 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 161 Y C -2.676 173.266 175.900 0.070 0.000 1.067 161 Y CA -1.656 56.494 58.100 0.082 0.000 1.247 161 Y CB 1.737 40.271 38.460 0.122 0.000 1.113 161 Y HN 0.594 nan 8.280 nan 0.000 0.465 162 P HA -0.023 nan 4.420 nan 0.000 0.271 162 P C -0.649 176.750 177.300 0.165 0.000 1.238 162 P CA -0.162 62.992 63.100 0.090 0.000 0.794 162 P CB 0.724 32.434 31.700 0.016 0.000 0.959 163 V N 2.516 122.503 119.914 0.121 0.000 2.149 163 V HA 0.034 4.154 4.120 0.000 0.000 0.245 163 V C 0.654 176.813 176.094 0.110 0.000 1.349 163 V CA 0.062 62.434 62.300 0.119 0.000 1.289 163 V CB -1.399 30.469 31.823 0.075 0.000 1.401 163 V HN 0.361 nan 8.190 nan 0.000 0.501 164 L N 3.716 125.025 121.223 0.143 0.000 2.559 164 L HA 0.090 4.430 4.340 0.000 0.000 0.282 164 L C 0.502 177.463 176.870 0.152 0.000 1.232 164 L CA 0.701 55.639 54.840 0.164 0.000 0.885 164 L CB 0.074 42.258 42.059 0.208 0.000 1.131 164 L HN 0.730 nan 8.230 nan 0.000 0.498 165 N N 2.214 121.002 118.700 0.146 0.000 2.616 165 N HA 0.485 5.225 4.740 0.000 0.000 0.281 165 N C -1.642 173.904 175.510 0.060 0.000 1.145 165 N CA -0.485 52.619 53.050 0.090 0.000 0.919 165 N CB 1.333 39.846 38.487 0.043 0.000 1.509 165 N HN 0.205 nan 8.380 nan 0.000 0.537 166 V N 1.503 121.455 119.914 0.063 0.000 2.914 166 V HA 0.676 4.796 4.120 0.000 0.000 0.314 166 V C -0.377 175.697 176.094 -0.034 0.000 1.084 166 V CA -0.542 61.741 62.300 -0.027 0.000 0.963 166 V CB 2.257 34.005 31.823 -0.125 0.000 1.025 166 V HN 0.696 nan 8.190 nan 0.000 0.432 167 T N 3.320 117.813 114.554 -0.101 0.000 2.848 167 T HA 0.680 5.030 4.350 0.000 0.000 0.285 167 T C -0.739 173.843 174.700 -0.196 0.000 0.995 167 T CA -0.322 61.708 62.100 -0.117 0.000 0.970 167 T CB 1.537 70.343 68.868 -0.103 0.000 0.976 167 T HN 0.490 nan 8.240 nan 0.000 0.441 168 M N 4.248 123.735 119.600 -0.188 0.000 2.060 168 M HA 0.456 4.936 4.480 0.000 0.000 0.275 168 M C -2.969 173.259 176.300 -0.120 0.000 0.919 168 M CA -2.319 52.840 55.300 -0.235 0.000 0.970 168 M CB 1.502 33.890 32.600 -0.353 0.000 1.670 168 M HN 0.200 nan 8.290 nan 0.000 0.440 169 P HA 0.324 nan 4.420 nan 0.000 0.276 169 P C -1.056 176.209 177.300 -0.060 0.000 1.244 169 P CA -0.327 62.729 63.100 -0.074 0.000 0.801 169 P CB 0.576 32.227 31.700 -0.082 0.000 1.006 170 N N 1.471 120.129 118.700 -0.070 0.000 2.816 170 N HA 0.136 4.876 4.740 0.000 0.000 0.236 170 N C -0.476 174.939 175.510 -0.158 0.000 1.076 170 N CA -0.092 52.886 53.050 -0.121 0.000 0.902 170 N CB -1.008 37.416 38.487 -0.104 0.000 1.149 170 N HN 0.249 nan 8.380 nan 0.000 0.506 171 N N 1.117 119.720 118.700 -0.161 0.000 2.322 171 N HA 0.062 4.802 4.740 0.000 0.000 0.216 171 N C -0.718 174.664 175.510 -0.214 0.000 1.144 171 N CA -0.189 52.770 53.050 -0.151 0.000 0.830 171 N CB 0.562 38.985 38.487 -0.107 0.000 1.034 171 N HN 0.472 nan 8.380 nan 0.000 0.484 172 D N -0.841 119.346 120.400 -0.355 0.000 2.487 172 D HA 0.050 4.690 4.640 0.000 0.000 0.262 172 D C 0.907 176.912 176.300 -0.493 0.000 1.130 172 D CA -0.162 53.500 54.000 -0.563 0.000 1.038 172 D CB 0.887 40.967 40.800 -1.201 0.000 1.142 172 D HN 0.167 nan 8.370 nan 0.000 0.575 173 N N -1.095 117.309 118.700 -0.494 0.000 2.236 173 N HA 0.080 4.820 4.740 0.000 0.000 0.196 173 N C 0.171 175.599 175.510 -0.137 0.000 1.114 173 N CA -0.206 52.712 53.050 -0.220 0.000 0.859 173 N CB -0.262 38.184 38.487 -0.069 0.000 0.982 173 N HN 0.354 nan 8.380 nan 0.000 0.493 174 F N -1.236 118.693 119.950 -0.036 0.000 2.594 174 F HA 0.781 5.308 4.527 -0.000 0.000 0.335 174 F C -0.536 175.229 175.800 -0.058 0.000 1.058 174 F CA -2.189 55.792 58.000 -0.032 0.000 0.981 174 F CB 0.292 39.282 39.000 -0.018 0.000 1.289 174 F HN -0.245 nan 8.300 nan 0.000 0.490 175 D N 0.968 121.539 120.400 0.285 0.000 2.302 175 D HA 0.292 4.932 4.640 0.000 0.000 0.248 175 D C -0.735 175.685 176.300 0.199 0.000 1.094 175 D CA -0.191 53.910 54.000 0.167 0.000 0.897 175 D CB 1.205 42.085 40.800 0.133 0.000 1.200 175 D HN 0.465 nan 8.370 nan 0.000 0.429 176 K N 1.286 121.719 120.400 0.055 0.000 2.235 176 K HA 0.407 4.727 4.320 0.000 0.000 0.266 176 K C -0.778 175.881 176.600 0.099 0.000 0.980 176 K CA -1.023 55.219 56.287 -0.075 0.000 0.849 176 K CB 1.913 34.136 32.500 -0.462 0.000 1.098 176 K HN 0.164 nan 8.250 nan 0.000 0.445 177 L N 4.295 125.633 121.223 0.191 0.000 2.277 177 L HA 0.337 4.678 4.340 0.000 0.000 0.284 177 L C -1.573 175.531 176.870 0.390 0.000 1.028 177 L CA -0.263 54.762 54.840 0.308 0.000 0.835 177 L CB 0.060 42.270 42.059 0.251 0.000 1.215 177 L HN 0.439 nan 8.230 nan 0.000 0.425 178 Y N 5.396 125.998 120.300 0.504 0.000 2.320 178 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 178 Y C 0.006 176.262 175.900 0.593 0.000 1.055 178 Y CA -0.164 58.278 58.100 0.569 0.000 1.143 178 Y CB 1.397 40.158 38.460 0.502 0.000 1.193 178 Y HN 0.457 nan 8.280 nan 0.000 0.477 179 I N 5.219 126.212 120.570 0.706 0.000 2.420 179 I HA 0.215 4.385 4.170 0.000 0.000 0.282 179 I C -0.833 175.521 176.117 0.395 0.000 1.019 179 I CA -0.443 61.116 61.300 0.431 0.000 1.130 179 I CB 0.332 38.469 38.000 0.228 0.000 1.262 179 I HN 0.593 nan 8.210 nan 0.000 0.454 180 W N 4.855 126.289 121.300 0.223 0.000 3.075 180 W HA 0.955 5.615 4.660 0.000 0.000 0.334 180 W C -0.268 176.312 176.519 0.102 0.000 1.288 180 W CA -1.485 55.937 57.345 0.127 0.000 1.095 180 W CB 0.573 30.096 29.460 0.104 0.000 1.564 180 W HN 0.511 nan 8.180 nan 0.000 0.629 181 G N -0.437 108.482 108.800 0.198 0.000 2.600 181 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 181 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 181 G C -1.969 173.017 174.900 0.143 0.000 1.408 181 G CA -0.375 44.721 45.100 -0.007 0.000 0.782 181 G HN 1.090 nan 8.290 nan 0.000 0.482 182 V N -1.185 118.754 119.914 0.042 0.000 2.876 182 V HA 0.753 4.873 4.120 0.000 0.000 0.312 182 V C -0.998 174.965 176.094 -0.218 0.000 1.085 182 V CA -0.880 61.386 62.300 -0.056 0.000 0.945 182 V CB 1.819 33.628 31.823 -0.022 0.000 1.017 182 V HN 1.043 nan 8.190 nan 0.000 0.428 183 H N 5.014 123.872 119.070 -0.354 0.000 2.517 183 H HA 0.466 5.022 4.556 0.000 0.000 0.317 183 H C -1.028 174.162 175.328 -0.229 0.000 1.080 183 H CA -0.703 55.164 56.048 -0.302 0.000 1.301 183 H CB 0.906 30.564 29.762 -0.173 0.000 1.425 183 H HN 0.846 nan 8.280 nan 0.000 0.471 184 H N 6.666 125.544 119.070 -0.319 0.000 2.746 184 H HA 0.199 4.755 4.556 0.000 0.000 0.269 184 H C -2.256 172.832 175.328 -0.400 0.000 1.248 184 H CA -2.048 53.843 56.048 -0.261 0.000 1.258 184 H CB 0.680 30.411 29.762 -0.051 0.000 1.441 184 H HN 0.543 nan 8.280 nan 0.000 0.508 185 P HA -0.082 nan 4.420 nan 0.000 0.270 185 P C 0.868 178.210 177.300 0.070 0.000 1.221 185 P CA 0.278 63.332 63.100 -0.077 0.000 0.788 185 P CB 0.882 32.633 31.700 0.085 0.000 0.904 186 S N -1.846 113.936 115.700 0.138 0.000 2.503 186 S HA 0.127 4.597 4.470 0.000 0.000 0.217 186 S C 0.648 175.316 174.600 0.112 0.000 0.999 186 S CA 0.509 58.792 58.200 0.138 0.000 0.914 186 S CB -0.634 62.671 63.200 0.175 0.000 0.782 186 S HN 0.676 nan 8.310 nan 0.000 0.520 187 T N -1.701 112.916 114.554 0.105 0.000 2.792 187 T HA 0.453 4.803 4.350 0.000 0.000 0.303 187 T C -0.022 174.725 174.700 0.079 0.000 1.310 187 T CA -0.801 61.350 62.100 0.085 0.000 1.007 187 T CB 0.956 69.874 68.868 0.084 0.000 1.335 187 T HN -0.152 nan 8.240 nan 0.000 0.504 188 N N 0.129 118.867 118.700 0.064 0.000 2.188 188 N HA -0.077 4.663 4.740 0.000 0.000 0.184 188 N C 1.762 177.308 175.510 0.061 0.000 1.018 188 N CA 1.334 54.420 53.050 0.060 0.000 0.858 188 N CB -0.440 38.075 38.487 0.047 0.000 0.989 188 N HN 0.608 nan 8.380 nan 0.000 0.426 189 Q N 0.891 120.724 119.800 0.055 0.000 2.135 189 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 189 Q C 1.852 177.879 176.000 0.045 0.000 0.981 189 Q CA 1.195 57.026 55.803 0.046 0.000 0.856 189 Q CB -0.129 28.635 28.738 0.043 0.000 0.902 189 Q HN 0.474 nan 8.270 nan 0.000 0.425 190 E N -0.335 119.903 120.200 0.065 0.000 2.106 190 E HA -0.250 4.100 4.350 0.000 0.000 0.192 190 E C 1.904 178.542 176.600 0.063 0.000 0.984 190 E CA 0.855 57.295 56.400 0.067 0.000 0.806 190 E CB 0.138 29.912 29.700 0.122 0.000 0.750 190 E HN 0.263 nan 8.360 nan 0.000 0.458 191 Q N 0.275 120.145 119.800 0.116 0.000 1.967 191 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 191 Q C 2.169 178.251 176.000 0.137 0.000 0.985 191 Q CA 3.157 59.078 55.803 0.197 0.000 0.839 191 Q CB -0.735 28.098 28.738 0.158 0.000 0.906 191 Q HN 0.350 nan 8.270 nan 0.000 0.423 192 T N -1.096 113.506 114.554 0.080 0.000 2.833 192 T HA -0.143 4.207 4.350 0.000 0.000 0.269 192 T C 1.759 176.470 174.700 0.017 0.000 1.054 192 T CA 1.344 63.477 62.100 0.055 0.000 1.135 192 T CB -0.531 68.363 68.868 0.043 0.000 0.869 192 T HN 0.338 nan 8.240 nan 0.000 0.466 193 N N 0.868 119.561 118.700 -0.012 0.000 2.106 193 N HA -0.045 4.695 4.740 0.000 0.000 0.188 193 N C 1.639 177.078 175.510 -0.119 0.000 1.029 193 N CA 1.113 54.134 53.050 -0.047 0.000 0.848 193 N CB -0.188 38.273 38.487 -0.042 0.000 1.007 193 N HN 0.290 nan 8.380 nan 0.000 0.423 194 L N -0.318 120.751 121.223 -0.257 0.000 2.162 194 L HA -0.002 4.338 4.340 0.000 0.000 0.205 194 L C 1.318 177.904 176.870 -0.473 0.000 1.086 194 L CA 1.321 55.859 54.840 -0.503 0.000 0.778 194 L CB -0.855 40.641 42.059 -0.939 0.000 0.928 194 L HN 0.251 nan 8.230 nan 0.000 0.446 195 Y N -3.233 117.080 120.300 0.021 0.000 2.430 195 Y HA 0.330 4.880 4.550 -0.000 0.000 0.248 195 Y C 1.617 177.486 175.900 -0.051 0.000 1.108 195 Y CA 0.018 58.057 58.100 -0.102 0.000 1.264 195 Y CB 0.523 38.791 38.460 -0.322 0.000 1.172 195 Y HN -0.190 nan 8.280 nan 0.000 0.520 196 V N -1.993 117.986 119.914 0.108 0.000 0.508 196 V HA -0.448 3.672 4.120 0.000 0.000 0.092 196 V C 0.455 176.592 176.094 0.071 0.000 2.282 196 V CA 1.631 63.982 62.300 0.086 0.000 3.591 196 V CB -1.303 30.586 31.823 0.109 0.000 0.878 196 V HN 0.302 nan 8.190 nan 0.000 0.919 197 Q N 0.171 120.006 119.800 0.058 0.000 2.330 197 Q HA 0.592 4.932 4.340 0.000 0.000 0.279 197 Q C 0.953 176.974 176.000 0.034 0.000 1.024 197 Q CA 0.930 56.749 55.803 0.027 0.000 0.900 197 Q CB 0.847 29.573 28.738 -0.021 0.000 1.221 197 Q HN 0.757 nan 8.270 nan 0.000 0.396 198 A N 1.894 124.731 122.820 0.029 0.000 2.235 198 A HA 0.149 4.469 4.320 0.000 0.000 0.208 198 A C 0.486 178.082 177.584 0.021 0.000 1.172 198 A CA 0.699 52.756 52.037 0.034 0.000 0.786 198 A CB 0.307 19.324 19.000 0.029 0.000 0.804 198 A HN 0.440 nan 8.150 nan 0.000 0.479 199 S N -1.030 114.668 115.700 -0.003 0.000 2.668 199 S HA 0.570 5.040 4.470 0.000 0.000 0.277 199 S C 0.056 174.614 174.600 -0.070 0.000 1.170 199 S CA 0.034 58.220 58.200 -0.023 0.000 0.994 199 S CB 0.762 63.955 63.200 -0.013 0.000 1.051 199 S HN 0.689 nan 8.310 nan 0.000 0.484 200 G N 2.174 110.905 108.800 -0.115 0.000 2.557 200 G HA2 0.733 4.693 3.960 0.000 0.000 0.292 200 G HA3 0.733 4.693 3.960 0.000 0.000 0.292 200 G C -0.713 174.106 174.900 -0.134 0.000 1.237 200 G CA -0.785 44.195 45.100 -0.200 0.000 0.978 200 G HN 0.878 nan 8.290 nan 0.000 0.498 201 R N -1.273 119.139 120.500 -0.145 0.000 2.647 201 R HA 0.414 4.754 4.340 0.000 0.000 0.260 201 R C -2.278 173.968 176.300 -0.091 0.000 1.154 201 R CA -0.429 55.616 56.100 -0.092 0.000 1.029 201 R CB 1.717 31.979 30.300 -0.064 0.000 1.262 201 R HN 0.438 nan 8.270 nan 0.000 0.437 202 V N 3.233 123.101 119.914 -0.077 0.000 2.483 202 V HA 0.513 4.633 4.120 0.000 0.000 0.297 202 V C -0.631 175.386 176.094 -0.128 0.000 1.027 202 V CA -0.527 61.722 62.300 -0.084 0.000 0.855 202 V CB 2.162 33.986 31.823 0.002 0.000 0.995 202 V HN 0.806 nan 8.190 nan 0.000 0.424 203 T N 4.378 118.817 114.554 -0.191 0.000 2.963 203 T HA 0.424 4.774 4.350 0.000 0.000 0.328 203 T C -0.502 173.998 174.700 -0.333 0.000 1.048 203 T CA -0.280 61.691 62.100 -0.216 0.000 1.033 203 T CB 1.256 70.048 68.868 -0.127 0.000 1.010 203 T HN 0.304 nan 8.240 nan 0.000 0.469 204 V N 4.422 124.022 119.914 -0.524 0.000 2.370 204 V HA 0.701 4.821 4.120 0.000 0.000 0.279 204 V C 0.247 176.153 176.094 -0.313 0.000 1.029 204 V CA -0.475 61.459 62.300 -0.610 0.000 0.870 204 V CB 1.124 32.151 31.823 -1.325 0.000 0.984 204 V HN 1.014 nan 8.190 nan 0.000 0.451 205 S N 3.132 118.701 115.700 -0.220 0.000 2.697 205 S HA 0.962 5.432 4.470 0.000 0.000 0.289 205 S C -0.356 174.187 174.600 -0.095 0.000 1.149 205 S CA -0.421 57.703 58.200 -0.127 0.000 0.850 205 S CB 2.502 65.640 63.200 -0.102 0.000 1.151 205 S HN 0.866 nan 8.310 nan 0.000 0.491 206 T N -2.047 112.471 114.554 -0.059 0.000 2.681 206 T HA 0.536 4.886 4.350 0.000 0.000 0.296 206 T C 0.281 174.962 174.700 -0.032 0.000 1.157 206 T CA -1.105 60.971 62.100 -0.040 0.000 1.025 206 T CB 1.248 70.109 68.868 -0.013 0.000 1.441 206 T HN 0.524 nan 8.240 nan 0.000 0.504 207 R N -0.453 120.033 120.500 -0.024 0.000 2.189 207 R HA 0.073 4.413 4.340 0.000 0.000 0.218 207 R C 2.661 178.953 176.300 -0.014 0.000 1.074 207 R CA 0.430 56.518 56.100 -0.021 0.000 0.991 207 R CB -0.087 30.201 30.300 -0.019 0.000 0.883 207 R HN 0.330 nan 8.270 nan 0.000 0.457 208 R N 0.075 120.571 120.500 -0.007 0.000 2.112 208 R HA 0.115 4.455 4.340 0.000 0.000 0.216 208 R C 1.004 177.302 176.300 -0.003 0.000 1.080 208 R CA 1.099 57.199 56.100 0.000 0.000 0.996 208 R CB 0.288 30.596 30.300 0.013 0.000 0.902 208 R HN 0.449 nan 8.270 nan 0.000 0.449 209 S N -0.818 114.878 115.700 -0.008 0.000 2.656 209 S HA 0.595 5.065 4.470 0.000 0.000 0.273 209 S C -1.454 173.128 174.600 -0.030 0.000 1.168 209 S CA -1.024 57.167 58.200 -0.015 0.000 0.817 209 S CB 2.106 65.302 63.200 -0.008 0.000 1.146 209 S HN 0.400 nan 8.310 nan 0.000 0.475 210 Q N -0.370 119.409 119.800 -0.036 0.000 2.426 210 Q HA 0.636 4.976 4.340 0.000 0.000 0.278 210 Q C -2.184 173.787 176.000 -0.047 0.000 1.007 210 Q CA -0.960 54.812 55.803 -0.052 0.000 0.850 210 Q CB 1.673 30.378 28.738 -0.054 0.000 1.427 210 Q HN 0.789 nan 8.270 nan 0.000 0.391 211 Q N 0.500 120.268 119.800 -0.054 0.000 2.406 211 Q HA 0.425 4.765 4.340 0.000 0.000 0.244 211 Q C -1.459 174.504 176.000 -0.061 0.000 0.884 211 Q CA -0.702 55.075 55.803 -0.042 0.000 0.813 211 Q CB 1.999 30.739 28.738 0.004 0.000 1.368 211 Q HN 0.637 nan 8.270 nan 0.000 0.439 212 T N 3.514 118.023 114.554 -0.075 0.000 2.788 212 T HA 0.604 4.954 4.350 0.000 0.000 0.296 212 T C -0.819 173.833 174.700 -0.080 0.000 1.009 212 T CA -0.306 61.746 62.100 -0.081 0.000 0.949 212 T CB 0.134 68.959 68.868 -0.071 0.000 0.946 212 T HN 0.522 nan 8.240 nan 0.000 0.453 213 I N 5.884 126.401 120.570 -0.090 0.000 2.412 213 I HA 0.513 4.683 4.170 0.000 0.000 0.296 213 I C -0.163 175.932 176.117 -0.036 0.000 0.987 213 I CA -0.594 60.649 61.300 -0.095 0.000 1.180 213 I CB 1.799 39.659 38.000 -0.234 0.000 1.340 213 I HN 0.606 nan 8.210 nan 0.000 0.455 214 I N 7.758 128.328 120.570 0.001 0.000 2.378 214 I HA 0.387 4.557 4.170 0.000 0.000 0.291 214 I C -2.182 173.972 176.117 0.061 0.000 0.992 214 I CA -1.856 59.447 61.300 0.005 0.000 1.154 214 I CB 1.419 39.421 38.000 0.003 0.000 1.315 214 I HN 0.343 nan 8.210 nan 0.000 0.448 215 P HA 0.093 nan 4.420 nan 0.000 0.268 215 P C -1.444 175.966 177.300 0.184 0.000 1.208 215 P CA -0.218 62.937 63.100 0.092 0.000 0.777 215 P CB 0.298 31.956 31.700 -0.070 0.000 0.875 216 N N 1.398 120.307 118.700 0.348 0.000 2.448 216 N HA 0.403 5.143 4.740 0.000 0.000 0.279 216 N C -0.746 174.808 175.510 0.074 0.000 1.025 216 N CA -0.474 52.637 53.050 0.102 0.000 0.898 216 N CB 1.006 39.473 38.487 -0.034 0.000 1.303 216 N HN 0.276 nan 8.380 nan 0.000 0.495 217 I N 1.805 122.407 120.570 0.054 0.000 2.441 217 I HA 0.633 4.803 4.170 0.000 0.000 0.287 217 I C 0.980 177.119 176.117 0.037 0.000 1.049 217 I CA 0.045 61.376 61.300 0.052 0.000 1.381 217 I CB 0.859 38.892 38.000 0.053 0.000 1.409 217 I HN 0.657 nan 8.210 nan 0.000 0.523 218 G N 3.157 111.987 108.800 0.049 0.000 2.340 218 G HA2 0.167 4.127 3.960 0.000 0.000 0.298 218 G HA3 0.167 4.127 3.960 0.000 0.000 0.298 218 G C -1.539 173.404 174.900 0.070 0.000 1.498 218 G CA -0.706 44.423 45.100 0.047 0.000 0.847 218 G HN 0.404 nan 8.290 nan 0.000 0.594 219 S N 0.239 115.984 115.700 0.074 0.000 2.465 219 S HA 0.581 5.051 4.470 0.000 0.000 0.279 219 S C 0.543 175.199 174.600 0.093 0.000 1.201 219 S CA -0.334 57.929 58.200 0.105 0.000 1.053 219 S CB 0.784 64.047 63.200 0.105 0.000 0.953 219 S HN 0.551 nan 8.310 nan 0.000 0.488 220 R N 2.251 122.823 120.500 0.120 0.000 2.856 220 R HA 0.523 4.863 4.340 0.000 0.000 0.258 220 R C -2.730 173.657 176.300 0.146 0.000 1.066 220 R CA -2.223 53.936 56.100 0.098 0.000 1.045 220 R CB 0.236 30.584 30.300 0.081 0.000 1.178 220 R HN 0.320 nan 8.270 nan 0.000 0.499 221 P HA -0.067 nan 4.420 nan 0.000 0.265 221 P C -0.937 176.511 177.300 0.247 0.000 1.193 221 P CA -0.078 63.109 63.100 0.145 0.000 0.765 221 P CB 0.349 32.094 31.700 0.076 0.000 0.823 222 W N 2.938 124.237 121.300 -0.001 0.000 2.295 222 W HA 0.201 4.861 4.660 0.000 0.000 0.335 222 W C -0.224 176.284 176.519 -0.017 0.000 1.351 222 W CA 0.555 57.898 57.345 -0.004 0.000 1.273 222 W CB -0.070 29.390 29.460 0.001 0.000 1.214 222 W HN 0.014 nan 8.180 nan 0.000 0.563 223 V N 5.976 125.934 119.914 0.073 0.000 2.447 223 V HA 0.268 4.388 4.120 0.000 0.000 0.292 223 V C 0.315 176.363 176.094 -0.077 0.000 1.021 223 V CA -1.446 60.857 62.300 0.006 0.000 0.850 223 V CB 1.372 33.174 31.823 -0.035 0.000 1.005 223 V HN 0.596 nan 8.190 nan 0.000 0.426 224 R N 3.636 124.120 120.500 -0.027 0.000 3.516 224 R HA -0.238 4.102 4.340 0.000 0.000 0.271 224 R C 1.301 177.502 176.300 -0.165 0.000 1.098 224 R CA 0.986 57.051 56.100 -0.059 0.000 0.732 224 R CB -1.357 28.909 30.300 -0.057 0.000 1.152 224 R HN 1.612 nan 8.270 nan 0.000 0.455 225 G N -1.370 107.295 108.800 -0.225 0.000 2.184 225 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 225 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 225 G C -0.145 174.154 174.900 -1.001 0.000 0.975 225 G CA 0.496 45.170 45.100 -0.710 0.000 0.642 225 G HN 0.302 nan 8.290 nan 0.000 0.536 226 Q N -0.291 119.163 119.800 -0.577 0.000 2.340 226 Q HA 0.417 4.757 4.340 0.000 0.000 0.259 226 Q C -1.695 174.150 176.000 -0.259 0.000 0.964 226 Q CA -1.875 53.668 55.803 -0.434 0.000 0.900 226 Q CB 2.037 30.485 28.738 -0.484 0.000 1.228 226 Q HN 0.217 nan 8.270 nan 0.000 0.449 227 P HA -0.031 nan 4.420 nan 0.000 0.219 227 P C 0.597 177.997 177.300 0.167 0.000 1.154 227 P CA 0.593 63.764 63.100 0.119 0.000 0.826 227 P CB 0.392 32.225 31.700 0.222 0.000 0.795 228 G N 0.207 109.158 108.800 0.252 0.000 2.583 228 G HA2 0.322 4.282 3.960 0.000 0.000 0.275 228 G HA3 0.322 4.282 3.960 0.000 0.000 0.275 228 G C -0.121 175.023 174.900 0.407 0.000 1.342 228 G CA -0.094 45.218 45.100 0.354 0.000 1.030 228 G HN -0.050 nan 8.290 nan 0.000 0.520 229 R N -1.862 118.941 120.500 0.505 0.000 2.629 229 R HA 0.330 4.670 4.340 0.000 0.000 0.266 229 R C -1.748 174.859 176.300 0.511 0.000 1.051 229 R CA -0.789 55.624 56.100 0.522 0.000 0.895 229 R CB 1.544 32.031 30.300 0.313 0.000 1.246 229 R HN 0.352 nan 8.270 nan 0.000 0.459 230 I N 0.586 121.416 120.570 0.433 0.000 2.377 230 I HA 0.295 4.465 4.170 0.000 0.000 0.293 230 I C 0.157 176.353 176.117 0.131 0.000 0.987 230 I CA 0.163 61.563 61.300 0.167 0.000 1.185 230 I CB 1.884 39.912 38.000 0.046 0.000 1.341 230 I HN 0.330 nan 8.210 nan 0.000 0.455 231 S N 6.425 122.138 115.700 0.023 0.000 2.437 231 S HA 0.637 5.107 4.470 0.000 0.000 0.305 231 S C -0.258 174.187 174.600 -0.259 0.000 1.109 231 S CA -0.469 57.719 58.200 -0.019 0.000 1.099 231 S CB 0.490 63.815 63.200 0.208 0.000 1.004 231 S HN 0.312 nan 8.310 nan 0.000 0.475 232 I N 4.094 124.395 120.570 -0.448 0.000 2.392 232 I HA 0.485 4.655 4.170 0.000 0.000 0.295 232 I C -0.972 174.601 176.117 -0.906 0.000 0.985 232 I CA -0.509 60.463 61.300 -0.546 0.000 1.221 232 I CB 1.085 38.868 38.000 -0.361 0.000 1.366 232 I HN 0.594 nan 8.210 nan 0.000 0.467 233 Y N 3.445 123.404 120.300 -0.569 0.000 2.698 233 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 233 Y C -0.720 174.930 175.900 -0.416 0.000 1.119 233 Y CA -0.878 56.890 58.100 -0.554 0.000 1.109 233 Y CB 1.480 39.336 38.460 -1.007 0.000 1.308 233 Y HN 0.633 nan 8.280 nan 0.000 0.499 234 W N -1.333 119.877 121.300 -0.150 0.000 3.118 234 W HA 0.841 5.501 4.660 -0.000 0.000 0.328 234 W C -2.220 174.509 176.519 0.349 0.000 1.239 234 W CA -1.061 56.328 57.345 0.073 0.000 1.176 234 W CB 1.461 30.931 29.460 0.016 0.000 1.433 234 W HN 0.404 nan 8.180 nan 0.000 0.562 235 T N 2.759 117.670 114.554 0.594 0.000 2.952 235 T HA 0.490 4.840 4.350 0.000 0.000 0.305 235 T C -1.558 173.431 174.700 0.482 0.000 1.064 235 T CA -0.494 61.864 62.100 0.430 0.000 1.008 235 T CB 1.602 70.729 68.868 0.432 0.000 1.078 235 T HN 0.356 nan 8.240 nan 0.000 0.459 236 I N 2.914 123.693 120.570 0.349 0.000 2.330 236 I HA 0.406 4.576 4.170 0.000 0.000 0.289 236 I C -0.320 175.938 176.117 0.235 0.000 1.001 236 I CA -0.545 60.940 61.300 0.309 0.000 1.193 236 I CB 1.438 39.594 38.000 0.260 0.000 1.345 236 I HN 0.400 nan 8.210 nan 0.000 0.461 237 V N 7.159 127.225 119.914 0.253 0.000 2.394 237 V HA 0.432 4.552 4.120 0.000 0.000 0.282 237 V C 0.319 176.468 176.094 0.093 0.000 1.031 237 V CA -1.029 61.375 62.300 0.173 0.000 0.881 237 V CB 1.172 33.136 31.823 0.236 0.000 0.982 237 V HN 0.557 nan 8.190 nan 0.000 0.451 238 K N 4.511 124.942 120.400 0.052 0.000 2.087 238 K HA 0.445 4.765 4.320 0.000 0.000 0.255 238 K C -2.649 173.934 176.600 -0.029 0.000 0.988 238 K CA -1.819 54.479 56.287 0.019 0.000 0.915 238 K CB 0.880 33.394 32.500 0.023 0.000 1.043 238 K HN 0.346 nan 8.250 nan 0.000 0.457 239 P HA -0.047 nan 4.420 nan 0.000 0.264 239 P C 0.422 177.680 177.300 -0.069 0.000 1.193 239 P CA 0.931 63.969 63.100 -0.103 0.000 0.763 239 P CB 0.436 32.068 31.700 -0.113 0.000 0.810 240 G N 1.496 110.250 108.800 -0.076 0.000 2.195 240 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 240 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 240 G C 0.075 174.948 174.900 -0.045 0.000 0.990 240 G CA -0.197 44.869 45.100 -0.056 0.000 0.639 240 G HN 0.560 nan 8.290 nan 0.000 0.514 241 D N -0.490 119.886 120.400 -0.040 0.000 2.384 241 D HA 0.725 5.365 4.640 0.000 0.000 0.250 241 D C -0.235 176.044 176.300 -0.034 0.000 1.029 241 D CA -0.188 53.795 54.000 -0.028 0.000 0.990 241 D CB 2.111 42.906 40.800 -0.008 0.000 1.175 241 D HN 0.443 nan 8.370 nan 0.000 0.532 242 V N 2.052 121.944 119.914 -0.037 0.000 2.876 242 V HA 0.508 4.628 4.120 0.000 0.000 0.312 242 V C -1.081 174.974 176.094 -0.065 0.000 1.085 242 V CA -0.766 61.503 62.300 -0.052 0.000 0.945 242 V CB 2.038 33.823 31.823 -0.064 0.000 1.017 242 V HN 0.462 nan 8.190 nan 0.000 0.428 243 L N 5.841 127.002 121.223 -0.103 0.000 2.357 243 L HA 0.775 5.115 4.340 0.000 0.000 0.273 243 L C -0.778 176.013 176.870 -0.132 0.000 1.080 243 L CA 0.225 54.967 54.840 -0.163 0.000 0.803 243 L CB 1.773 43.614 42.059 -0.362 0.000 1.174 243 L HN 0.503 nan 8.230 nan 0.000 0.443 244 V N 6.216 126.050 119.914 -0.132 0.000 2.532 244 V HA 0.419 4.539 4.120 0.000 0.000 0.294 244 V C -0.458 175.563 176.094 -0.123 0.000 1.036 244 V CA -0.350 61.891 62.300 -0.098 0.000 0.876 244 V CB 1.699 33.473 31.823 -0.082 0.000 1.012 244 V HN 0.584 nan 8.190 nan 0.000 0.432 245 I N 5.370 125.902 120.570 -0.064 0.000 2.339 245 I HA 0.485 4.655 4.170 0.000 0.000 0.290 245 I C -0.160 175.955 176.117 -0.003 0.000 0.994 245 I CA -0.206 61.046 61.300 -0.080 0.000 1.191 245 I CB 1.442 39.461 38.000 0.032 0.000 1.343 245 I HN 0.507 nan 8.210 nan 0.000 0.458 246 N N 5.123 123.789 118.700 -0.057 0.000 2.461 246 N HA 0.396 5.136 4.740 0.000 0.000 0.284 246 N C -1.699 173.799 175.510 -0.020 0.000 1.049 246 N CA -0.052 52.992 53.050 -0.010 0.000 0.889 246 N CB 2.024 40.492 38.487 -0.030 0.000 1.365 246 N HN 0.596 nan 8.380 nan 0.000 0.499 247 S N 2.591 118.313 115.700 0.038 0.000 2.543 247 S HA 0.310 4.780 4.470 0.000 0.000 0.273 247 S C -0.562 174.124 174.600 0.142 0.000 1.152 247 S CA -0.794 57.429 58.200 0.038 0.000 0.910 247 S CB 0.255 63.460 63.200 0.008 0.000 1.105 247 S HN 0.704 nan 8.310 nan 0.000 0.465 248 N N 2.300 121.052 118.700 0.087 0.000 2.328 248 N HA 0.521 5.261 4.740 0.000 0.000 0.247 248 N C 0.187 175.616 175.510 -0.136 0.000 1.165 248 N CA -0.442 52.706 53.050 0.163 0.000 0.873 248 N CB 0.930 39.471 38.487 0.089 0.000 1.125 248 N HN 0.878 nan 8.380 nan 0.000 0.513 249 G N 0.595 109.178 108.800 -0.361 0.000 2.308 249 G HA2 0.156 4.116 3.960 0.000 0.000 0.288 249 G HA3 0.156 4.116 3.960 0.000 0.000 0.288 249 G C -0.801 173.638 174.900 -0.768 0.000 1.722 249 G CA -0.871 43.651 45.100 -0.965 0.000 0.924 249 G HN 0.168 nan 8.290 nan 0.000 0.732 250 N N -2.406 115.570 118.700 -1.206 0.000 2.882 250 N HA -0.165 4.575 4.740 0.000 0.000 0.249 250 N C -0.012 175.318 175.510 -0.300 0.000 1.079 250 N CA 1.104 53.633 53.050 -0.868 0.000 0.800 250 N CB -1.296 36.793 38.487 -0.665 0.000 1.124 250 N HN 1.232 nan 8.380 nan 0.000 0.557 251 L N 0.870 122.006 121.223 -0.145 0.000 2.290 251 L HA 0.472 4.812 4.340 0.000 0.000 0.284 251 L C -0.183 176.621 176.870 -0.112 0.000 1.078 251 L CA -0.348 54.445 54.840 -0.078 0.000 0.815 251 L CB 0.453 42.461 42.059 -0.085 0.000 1.162 251 L HN 0.075 nan 8.230 nan 0.000 0.435 252 I N 6.406 126.918 120.570 -0.097 0.000 2.317 252 I HA 0.309 4.479 4.170 0.000 0.000 0.286 252 I C 0.855 176.957 176.117 -0.025 0.000 1.119 252 I CA -0.318 60.895 61.300 -0.144 0.000 1.228 252 I CB -0.171 37.731 38.000 -0.162 0.000 1.476 252 I HN 0.805 nan 8.210 nan 0.000 0.514 253 A N 8.682 131.403 122.820 -0.166 0.000 2.492 253 A HA 0.388 4.708 4.320 0.000 0.000 0.236 253 A C -2.228 175.367 177.584 0.019 0.000 1.078 253 A CA -0.338 51.581 52.037 -0.195 0.000 0.773 253 A CB -0.507 18.059 19.000 -0.723 0.000 1.023 253 A HN 0.371 nan 8.150 nan 0.000 0.504 254 P HA 0.441 nan 4.420 nan 0.000 0.278 254 P C -0.008 177.383 177.300 0.152 0.000 1.266 254 P CA -0.430 62.780 63.100 0.183 0.000 0.807 254 P CB 0.733 32.589 31.700 0.259 0.000 1.094 255 R N 0.038 120.778 120.500 0.400 0.000 2.476 255 R HA 0.471 4.811 4.340 0.000 0.000 0.276 255 R C 0.743 177.285 176.300 0.404 0.000 0.941 255 R CA 0.075 56.449 56.100 0.458 0.000 1.088 255 R CB 0.562 31.172 30.300 0.517 0.000 1.216 255 R HN 0.758 nan 8.270 nan 0.000 0.533 256 G N 0.203 109.238 108.800 0.391 0.000 2.491 256 G HA2 -0.002 3.958 3.960 0.000 0.000 0.183 256 G HA3 -0.002 3.958 3.960 0.000 0.000 0.183 256 G C -1.886 172.979 174.900 -0.059 0.000 1.221 256 G CA -0.500 44.632 45.100 0.053 0.000 0.996 256 G HN 0.128 nan 8.290 nan 0.000 0.474 257 Y N -1.425 118.512 120.300 -0.605 0.000 2.677 257 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 257 Y C -1.570 174.081 175.900 -0.415 0.000 1.154 257 Y CA -2.426 55.397 58.100 -0.462 0.000 1.070 257 Y CB 1.112 39.171 38.460 -0.668 0.000 1.294 257 Y HN 0.493 nan 8.280 nan 0.000 0.475 258 F N 1.641 121.722 119.950 0.218 0.000 2.449 258 F HA 0.462 4.989 4.527 0.000 0.000 0.342 258 F C -0.298 175.647 175.800 0.241 0.000 1.127 258 F CA -1.244 56.875 58.000 0.198 0.000 0.975 258 F CB 1.990 41.102 39.000 0.187 0.000 1.146 258 F HN 0.438 nan 8.300 nan 0.000 0.444 259 K N 3.579 124.159 120.400 0.300 0.000 2.379 259 K HA 0.452 4.772 4.320 0.000 0.000 0.284 259 K C -0.633 175.997 176.600 0.050 0.000 1.044 259 K CA -0.152 56.202 56.287 0.110 0.000 0.974 259 K CB 0.757 33.116 32.500 -0.235 0.000 0.962 259 K HN 0.643 nan 8.250 nan 0.000 0.474 260 M N 4.150 123.790 119.600 0.066 0.000 2.216 260 M HA 0.273 4.753 4.480 0.000 0.000 0.356 260 M C 0.027 176.319 176.300 -0.013 0.000 1.205 260 M CA -0.264 55.056 55.300 0.034 0.000 1.122 260 M CB 1.166 33.809 32.600 0.071 0.000 1.571 260 M HN 0.674 nan 8.290 nan 0.000 0.464 261 R N 0.663 121.135 120.500 -0.047 0.000 2.888 261 R HA 0.796 5.136 4.340 0.000 0.000 0.264 261 R C -1.051 175.218 176.300 -0.052 0.000 1.045 261 R CA -1.036 55.031 56.100 -0.056 0.000 0.962 261 R CB 1.287 31.530 30.300 -0.095 0.000 1.210 261 R HN 0.657 nan 8.270 nan 0.000 0.479 262 T N -1.879 112.652 114.554 -0.037 0.000 2.841 262 T HA 0.792 5.142 4.350 0.000 0.000 0.283 262 T C 0.113 174.794 174.700 -0.031 0.000 1.000 262 T CA -0.242 61.842 62.100 -0.027 0.000 0.977 262 T CB 1.999 70.864 68.868 -0.004 0.000 0.979 262 T HN 0.860 nan 8.240 nan 0.000 0.446 263 G N 1.171 109.954 108.800 -0.028 0.000 2.696 263 G HA2 0.476 4.436 3.960 0.000 0.000 0.151 263 G HA3 0.476 4.436 3.960 0.000 0.000 0.151 263 G C -0.376 174.532 174.900 0.012 0.000 1.197 263 G CA -0.293 44.798 45.100 -0.015 0.000 1.053 263 G HN 1.012 nan 8.290 nan 0.000 0.546 264 K N -0.205 120.219 120.400 0.041 0.000 2.506 264 K HA 0.596 4.916 4.320 0.000 0.000 0.204 264 K C 0.448 177.164 176.600 0.193 0.000 1.045 264 K CA 0.323 56.669 56.287 0.099 0.000 1.074 264 K CB 0.267 32.815 32.500 0.081 0.000 0.842 264 K HN 0.524 nan 8.250 nan 0.000 0.514 265 S N 1.167 116.908 115.700 0.069 0.000 2.568 265 S HA 0.474 4.944 4.470 0.000 0.000 0.282 265 S C 0.066 174.717 174.600 0.084 0.000 1.338 265 S CA 0.033 58.242 58.200 0.016 0.000 1.045 265 S CB 1.078 64.110 63.200 -0.279 0.000 0.873 265 S HN 0.619 nan 8.310 nan 0.000 0.516 266 S N 0.573 116.331 115.700 0.097 0.000 2.800 266 S HA 0.754 5.224 4.470 0.000 0.000 0.293 266 S C -1.737 172.925 174.600 0.104 0.000 1.209 266 S CA -0.745 57.505 58.200 0.082 0.000 0.884 266 S CB 0.621 63.841 63.200 0.034 0.000 1.244 266 S HN 0.664 nan 8.310 nan 0.000 0.540 267 I N 1.351 121.920 120.570 -0.002 0.000 2.913 267 I HA 0.682 4.852 4.170 0.000 0.000 0.302 267 I C -1.527 174.555 176.117 -0.059 0.000 1.246 267 I CA -0.798 60.482 61.300 -0.034 0.000 1.010 267 I CB 1.999 39.952 38.000 -0.078 0.000 1.259 267 I HN 0.848 nan 8.210 nan 0.000 0.434 268 M N 5.303 124.873 119.600 -0.049 0.000 2.484 268 M HA 0.532 5.012 4.480 0.000 0.000 0.289 268 M C -1.715 174.573 176.300 -0.021 0.000 1.206 268 M CA -0.703 54.575 55.300 -0.037 0.000 0.892 268 M CB 2.534 35.107 32.600 -0.044 0.000 1.712 268 M HN 0.484 nan 8.290 nan 0.000 0.462 269 R N 2.438 122.928 120.500 -0.018 0.000 2.215 269 R HA 0.530 4.870 4.340 0.000 0.000 0.337 269 R C -1.135 175.160 176.300 -0.008 0.000 1.010 269 R CA -0.360 55.733 56.100 -0.012 0.000 0.871 269 R CB 1.442 31.733 30.300 -0.014 0.000 1.134 269 R HN 0.667 nan 8.270 nan 0.000 0.477 270 S N 1.205 116.901 115.700 -0.006 0.000 2.537 270 S HA 0.196 4.666 4.470 0.000 0.000 0.271 270 S C -0.800 173.800 174.600 -0.001 0.000 1.148 270 S CA -0.834 57.365 58.200 -0.002 0.000 0.868 270 S CB 1.612 64.811 63.200 -0.001 0.000 1.115 270 S HN 0.540 nan 8.310 nan 0.000 0.461 271 D N 1.926 122.328 120.400 0.005 0.000 2.402 271 D HA 0.284 4.924 4.640 0.000 0.000 0.216 271 D C 0.670 176.975 176.300 0.008 0.000 1.128 271 D CA 0.102 54.106 54.000 0.007 0.000 0.833 271 D CB 0.786 41.593 40.800 0.011 0.000 0.971 271 D HN 0.651 nan 8.370 nan 0.000 0.503 272 A N 2.110 124.935 122.820 0.008 0.000 2.440 272 A HA 0.406 4.726 4.320 0.000 0.000 0.251 272 A C -2.223 175.366 177.584 0.008 0.000 1.089 272 A CA -0.829 51.215 52.037 0.011 0.000 0.779 272 A CB 0.123 19.133 19.000 0.016 0.000 1.022 272 A HN -0.111 nan 8.150 nan 0.000 0.492 273 P HA 0.264 nan 4.420 nan 0.000 0.272 273 P C -0.691 176.615 177.300 0.010 0.000 1.223 273 P CA 0.060 63.165 63.100 0.008 0.000 0.784 273 P CB 0.464 32.170 31.700 0.010 0.000 0.923 274 I N 1.751 122.325 120.570 0.006 0.000 2.353 274 I HA 0.341 4.511 4.170 0.000 0.000 0.293 274 I C 0.486 176.611 176.117 0.013 0.000 0.992 274 I CA -0.044 61.262 61.300 0.010 0.000 1.268 274 I CB 1.172 39.173 38.000 0.001 0.000 1.387 274 I HN 0.325 nan 8.210 nan 0.000 0.478 275 D N 2.992 123.403 120.400 0.018 0.000 2.585 275 D HA 0.421 5.061 4.640 0.000 0.000 0.254 275 D C -0.993 175.318 176.300 0.019 0.000 1.067 275 D CA -0.286 53.723 54.000 0.016 0.000 1.090 275 D CB 2.026 42.836 40.800 0.017 0.000 1.408 275 D HN 0.339 nan 8.370 nan 0.000 0.554 276 T N 0.786 115.349 114.554 0.015 0.000 2.753 276 T HA 0.583 4.933 4.350 0.000 0.000 0.297 276 T C -0.449 174.260 174.700 0.014 0.000 0.981 276 T CA -0.321 61.788 62.100 0.014 0.000 0.956 276 T CB -0.681 68.193 68.868 0.010 0.000 0.936 276 T HN 0.559 nan 8.240 nan 0.000 0.463 277 c N 1.999 120.608 118.600 0.016 0.000 3.279 277 c HA 0.646 5.216 4.570 0.000 0.000 0.362 277 c C -1.627 172.470 174.090 0.012 0.000 1.706 277 c CA -1.274 55.063 56.329 0.013 0.000 1.128 277 c CB 0.344 42.864 42.510 0.017 0.000 1.990 277 c HN 0.713 nan 8.230 nan 0.000 0.416 278 I N 1.963 122.538 120.570 0.009 0.000 2.476 278 I HA 0.543 4.713 4.170 0.000 0.000 0.281 278 I C -0.471 175.650 176.117 0.007 0.000 1.040 278 I CA 0.214 61.513 61.300 -0.001 0.000 1.094 278 I CB 1.460 39.453 38.000 -0.012 0.000 1.219 278 I HN 0.743 nan 8.210 nan 0.000 0.450 279 S N 4.858 120.571 115.700 0.020 0.000 2.779 279 S HA 0.290 4.760 4.470 0.000 0.000 0.293 279 S C 0.769 175.416 174.600 0.079 0.000 1.150 279 S CA -0.541 57.686 58.200 0.045 0.000 1.057 279 S CB 1.335 64.574 63.200 0.065 0.000 1.021 279 S HN 0.550 nan 8.310 nan 0.000 0.485 280 E N 1.749 121.984 120.200 0.058 0.000 2.110 280 E HA -0.093 4.257 4.350 0.000 0.000 0.193 280 E C 0.815 177.554 176.600 0.233 0.000 0.988 280 E CA 0.841 57.316 56.400 0.124 0.000 0.804 280 E CB -0.005 29.729 29.700 0.056 0.000 0.745 280 E HN 0.576 nan 8.360 nan 0.000 0.458 281 c N 2.112 120.792 118.600 0.133 0.000 2.225 281 c HA 0.480 5.050 4.570 0.000 0.000 0.323 281 c C 0.210 174.370 174.090 0.116 0.000 1.164 281 c CA -0.889 55.504 56.329 0.106 0.000 1.565 281 c CB -1.571 40.980 42.510 0.069 0.000 2.124 281 c HN 0.084 nan 8.230 nan 0.000 0.461 282 I N 5.810 126.464 120.570 0.140 0.000 2.488 282 I HA 0.547 4.717 4.170 0.000 0.000 0.299 282 I C 0.736 176.918 176.117 0.109 0.000 0.984 282 I CA 0.262 61.643 61.300 0.135 0.000 1.250 282 I CB 2.033 40.137 38.000 0.173 0.000 1.389 282 I HN 0.754 nan 8.210 nan 0.000 0.488 283 T N 1.310 115.913 114.554 0.082 0.000 2.883 283 T HA 0.401 4.751 4.350 0.000 0.000 0.301 283 T C -2.483 172.243 174.700 0.044 0.000 1.158 283 T CA -1.900 60.239 62.100 0.063 0.000 1.007 283 T CB 2.019 70.926 68.868 0.065 0.000 1.186 283 T HN 0.203 nan 8.240 nan 0.000 0.499 284 P HA -0.007 nan 4.420 nan 0.000 0.222 284 P C 0.474 177.787 177.300 0.022 0.000 1.142 284 P CA 0.948 64.058 63.100 0.017 0.000 0.788 284 P CB -0.136 31.567 31.700 0.005 0.000 0.767 285 N N -1.396 117.323 118.700 0.031 0.000 2.236 285 N HA 0.331 5.071 4.740 0.000 0.000 0.196 285 N C 0.611 176.142 175.510 0.036 0.000 1.114 285 N CA 0.613 53.683 53.050 0.033 0.000 0.859 285 N CB 0.499 39.010 38.487 0.039 0.000 0.982 285 N HN 0.073 nan 8.380 nan 0.000 0.493 286 G N -0.894 107.930 108.800 0.040 0.000 2.459 286 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 286 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 286 G C -0.731 174.202 174.900 0.056 0.000 1.303 286 G CA -0.971 44.155 45.100 0.044 0.000 0.907 286 G HN 0.029 nan 8.290 nan 0.000 0.632 287 S N -0.624 115.112 115.700 0.061 0.000 2.576 287 S HA 0.608 5.078 4.470 0.000 0.000 0.272 287 S C 0.784 175.420 174.600 0.060 0.000 1.352 287 S CA 0.743 58.986 58.200 0.071 0.000 1.021 287 S CB 0.280 63.524 63.200 0.075 0.000 0.887 287 S HN 1.420 nan 8.310 nan 0.000 0.542 288 I N -1.497 119.111 120.570 0.063 0.000 2.994 288 I HA 0.573 4.743 4.170 0.000 0.000 0.306 288 I C -3.213 172.931 176.117 0.046 0.000 1.195 288 I CA -3.285 58.047 61.300 0.053 0.000 1.001 288 I CB 2.049 40.084 38.000 0.059 0.000 1.244 288 I HN 0.256 nan 8.210 nan 0.000 0.437 289 P HA 0.163 nan 4.420 nan 0.000 0.270 289 P C -0.673 176.637 177.300 0.017 0.000 1.242 289 P CA -0.108 63.005 63.100 0.023 0.000 0.768 289 P CB 0.180 31.890 31.700 0.015 0.000 0.820 290 N N 1.248 119.956 118.700 0.014 0.000 2.484 290 N HA -0.046 4.694 4.740 0.000 0.000 0.245 290 N C -0.001 175.500 175.510 -0.015 0.000 1.184 290 N CA -0.130 52.922 53.050 0.004 0.000 0.884 290 N CB -0.699 37.794 38.487 0.010 0.000 1.182 290 N HN 0.265 nan 8.380 nan 0.000 0.493 291 D N -1.627 118.762 120.400 -0.018 0.000 2.349 291 D HA 0.098 4.738 4.640 0.000 0.000 0.214 291 D C -0.075 176.194 176.300 -0.052 0.000 1.063 291 D CA 0.082 54.064 54.000 -0.030 0.000 0.847 291 D CB 0.305 41.093 40.800 -0.020 0.000 0.933 291 D HN 0.126 nan 8.370 nan 0.000 0.513 292 K N -0.082 120.281 120.400 -0.062 0.000 2.281 292 K HA 0.381 4.701 4.320 0.000 0.000 0.242 292 K C -1.965 174.526 176.600 -0.182 0.000 0.971 292 K CA -2.206 54.018 56.287 -0.104 0.000 0.834 292 K CB 2.236 34.697 32.500 -0.065 0.000 1.181 292 K HN -0.254 nan 8.250 nan 0.000 0.435 293 P HA -0.004 nan 4.420 nan 0.000 0.217 293 P C -0.587 176.311 177.300 -0.670 0.000 1.154 293 P CA 0.926 63.628 63.100 -0.665 0.000 0.841 293 P CB 0.328 31.354 31.700 -1.123 0.000 0.790 294 F N -0.470 119.472 119.950 -0.014 0.000 2.532 294 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 294 F C 0.448 176.225 175.800 -0.037 0.000 1.089 294 F CA -1.210 56.771 58.000 -0.031 0.000 0.926 294 F CB 1.723 40.689 39.000 -0.057 0.000 1.168 294 F HN -0.235 nan 8.300 nan 0.000 0.459 295 Q N 0.433 120.320 119.800 0.144 0.000 2.416 295 Q HA 0.414 4.754 4.340 0.000 0.000 0.279 295 Q C -1.320 174.655 176.000 -0.043 0.000 1.101 295 Q CA -0.854 54.994 55.803 0.075 0.000 0.830 295 Q CB 2.123 30.934 28.738 0.122 0.000 1.402 295 Q HN 0.701 nan 8.270 nan 0.000 0.445 296 N N 0.402 119.095 118.700 -0.011 0.000 2.184 296 N HA 0.123 4.863 4.740 0.000 0.000 0.234 296 N C -0.028 175.574 175.510 0.153 0.000 1.282 296 N CA 0.161 53.162 53.050 -0.081 0.000 0.877 296 N CB 0.807 39.239 38.487 -0.092 0.000 1.184 296 N HN 0.446 nan 8.380 nan 0.000 0.510 297 V N 0.602 120.636 119.914 0.199 0.000 2.379 297 V HA 0.059 4.179 4.120 0.000 0.000 0.245 297 V C 0.685 176.909 176.094 0.217 0.000 1.044 297 V CA 1.070 63.476 62.300 0.177 0.000 1.036 297 V CB -0.314 31.582 31.823 0.122 0.000 0.664 297 V HN 0.414 nan 8.190 nan 0.000 0.453 298 N N -0.647 118.218 118.700 0.275 0.000 2.928 298 N HA 0.066 4.806 4.740 0.000 0.000 0.247 298 N C 0.239 175.615 175.510 -0.223 0.000 1.141 298 N CA -0.255 52.819 53.050 0.040 0.000 0.977 298 N CB 1.411 39.908 38.487 0.016 0.000 1.663 298 N HN 0.235 nan 8.380 nan 0.000 0.509 299 K N 1.408 121.391 120.400 -0.695 0.000 2.439 299 K HA 0.173 4.493 4.320 0.000 0.000 0.197 299 K C 0.527 176.982 176.600 -0.241 0.000 1.041 299 K CA 0.605 56.465 56.287 -0.712 0.000 0.970 299 K CB 0.130 32.166 32.500 -0.775 0.000 0.773 299 K HN 0.419 nan 8.250 nan 0.000 0.479 300 I N 3.302 123.786 120.570 -0.143 0.000 2.352 300 I HA 0.077 4.247 4.170 0.000 0.000 0.290 300 I C -0.056 176.065 176.117 0.007 0.000 1.036 300 I CA -0.362 60.909 61.300 -0.050 0.000 1.336 300 I CB 1.084 39.062 38.000 -0.037 0.000 1.407 300 I HN 0.202 nan 8.210 nan 0.000 0.497 301 T N 2.829 117.406 114.554 0.039 0.000 2.894 301 T HA 0.494 4.844 4.350 0.000 0.000 0.309 301 T C -1.274 173.506 174.700 0.134 0.000 1.208 301 T CA -0.843 61.304 62.100 0.078 0.000 1.016 301 T CB 2.050 70.958 68.868 0.066 0.000 1.192 301 T HN 0.441 nan 8.240 nan 0.000 0.491 302 Y N 0.861 121.145 120.300 -0.026 0.000 2.386 302 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 302 Y C 0.382 176.219 175.900 -0.106 0.000 1.002 302 Y CA 0.764 58.817 58.100 -0.078 0.000 1.068 302 Y CB 1.270 39.664 38.460 -0.111 0.000 1.203 302 Y HN 1.552 nan 8.280 nan 0.000 0.443 303 G N 2.505 110.897 108.800 -0.681 0.000 2.582 303 G HA2 0.063 4.023 3.960 0.000 0.000 0.222 303 G HA3 0.063 4.023 3.960 0.000 0.000 0.222 303 G C -0.719 174.094 174.900 -0.145 0.000 1.311 303 G CA -0.547 44.279 45.100 -0.457 0.000 0.915 303 G HN 1.442 nan 8.290 nan 0.000 0.528 304 A N -0.433 122.364 122.820 -0.038 0.000 2.993 304 A HA 0.481 4.801 4.320 0.000 0.000 0.281 304 A C 0.897 178.486 177.584 0.008 0.000 1.847 304 A CA 1.050 53.081 52.037 -0.010 0.000 1.470 304 A CB -1.314 17.689 19.000 0.006 0.000 1.028 304 A HN 1.526 nan 8.150 nan 0.000 0.604 305 c N 2.077 120.683 118.600 0.009 0.000 2.358 305 c HA 0.596 5.166 4.570 0.000 0.000 0.354 305 c C -2.054 172.063 174.090 0.044 0.000 1.183 305 c CA -0.909 55.441 56.329 0.035 0.000 2.150 305 c CB 1.065 43.606 42.510 0.051 0.000 2.361 305 c HN 0.642 nan 8.230 nan 0.000 0.535 306 P HA 0.177 nan 4.420 nan 0.000 0.280 306 P C -0.673 176.705 177.300 0.130 0.000 1.244 306 P CA -0.218 62.916 63.100 0.057 0.000 0.784 306 P CB 0.388 32.114 31.700 0.042 0.000 0.913 307 K N 2.572 123.071 120.400 0.166 0.000 2.511 307 K HA -0.041 4.279 4.320 0.000 0.000 0.280 307 K C -0.177 176.596 176.600 0.289 0.000 1.008 307 K CA 0.374 56.808 56.287 0.245 0.000 1.050 307 K CB -0.295 32.396 32.500 0.318 0.000 0.889 307 K HN 0.502 nan 8.250 nan 0.000 0.484 308 Y N 3.089 123.460 120.300 0.119 0.000 2.335 308 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 308 Y C 0.052 175.976 175.900 0.040 0.000 1.094 308 Y CA -0.379 57.771 58.100 0.084 0.000 1.253 308 Y CB 0.701 39.193 38.460 0.053 0.000 1.203 308 Y HN 0.310 nan 8.280 nan 0.000 0.508 309 V N 3.380 122.894 119.914 -0.666 0.000 3.114 309 V HA 0.465 4.585 4.120 0.000 0.000 0.308 309 V C 0.239 175.949 176.094 -0.641 0.000 1.168 309 V CA -1.265 60.736 62.300 -0.499 0.000 1.015 309 V CB 2.162 33.746 31.823 -0.399 0.000 1.050 309 V HN 0.829 nan 8.190 nan 0.000 0.433 310 K N 0.461 120.670 120.400 -0.318 0.000 1.985 310 K HA -0.046 4.274 4.320 0.000 0.000 0.210 310 K C 0.815 177.312 176.600 -0.171 0.000 1.047 310 K CA 1.452 57.622 56.287 -0.194 0.000 0.932 310 K CB -0.268 32.190 32.500 -0.071 0.000 0.716 310 K HN 0.941 nan 8.250 nan 0.000 0.439 311 Q N 2.015 121.726 119.800 -0.149 0.000 2.354 311 Q HA -0.105 4.235 4.340 0.000 0.000 0.310 311 Q C 0.252 176.195 176.000 -0.094 0.000 1.104 311 Q CA 0.862 56.605 55.803 -0.100 0.000 0.968 311 Q CB -0.031 28.654 28.738 -0.088 0.000 1.251 311 Q HN 0.379 nan 8.270 nan 0.000 0.411 312 N N -0.130 118.538 118.700 -0.053 0.000 2.282 312 N HA 0.031 4.771 4.740 0.000 0.000 0.185 312 N C -0.520 174.982 175.510 -0.014 0.000 1.099 312 N CA 0.129 53.158 53.050 -0.035 0.000 0.878 312 N CB 1.067 39.544 38.487 -0.018 0.000 0.993 312 N HN 0.538 nan 8.380 nan 0.000 0.481 313 T N 0.150 114.698 114.554 -0.010 0.000 3.071 313 T HA 0.520 4.870 4.350 0.000 0.000 0.311 313 T C -2.153 172.555 174.700 0.013 0.000 1.042 313 T CA -0.699 61.405 62.100 0.006 0.000 1.028 313 T CB 0.495 69.366 68.868 0.005 0.000 1.068 313 T HN 0.109 nan 8.240 nan 0.000 0.451 314 L N 5.006 126.250 121.223 0.035 0.000 2.446 314 L HA 0.545 4.885 4.340 0.000 0.000 0.268 314 L C -0.522 176.376 176.870 0.048 0.000 0.975 314 L CA -1.097 53.771 54.840 0.047 0.000 0.848 314 L CB 1.908 44.021 42.059 0.090 0.000 1.225 314 L HN 0.330 nan 8.230 nan 0.000 0.410 315 K N 3.592 124.011 120.400 0.032 0.000 2.248 315 K HA 0.440 4.760 4.320 0.000 0.000 0.281 315 K C -0.692 175.923 176.600 0.026 0.000 1.054 315 K CA -0.672 55.630 56.287 0.024 0.000 0.903 315 K CB 2.258 34.767 32.500 0.015 0.000 1.077 315 K HN 0.315 nan 8.250 nan 0.000 0.474 316 L N 2.732 123.969 121.223 0.023 0.000 2.262 316 L HA 0.312 4.652 4.340 0.000 0.000 0.288 316 L C -0.231 176.647 176.870 0.014 0.000 1.035 316 L CA -0.285 54.567 54.840 0.020 0.000 0.820 316 L CB 0.850 42.918 42.059 0.015 0.000 1.204 316 L HN 0.716 nan 8.230 nan 0.000 0.424 317 A N 3.246 126.075 122.820 0.014 0.000 2.537 317 A HA 0.348 4.668 4.320 0.000 0.000 0.260 317 A C 0.862 178.454 177.584 0.013 0.000 1.082 317 A CA 0.615 52.659 52.037 0.013 0.000 0.765 317 A CB -0.482 18.525 19.000 0.012 0.000 1.019 317 A HN 0.847 nan 8.150 nan 0.000 0.507 318 T N 0.431 114.994 114.554 0.015 0.000 3.266 318 T HA 0.559 4.909 4.350 0.000 0.000 0.278 318 T C 0.402 175.120 174.700 0.030 0.000 1.010 318 T CA 0.154 62.265 62.100 0.018 0.000 0.909 318 T CB 0.069 68.945 68.868 0.014 0.000 1.122 318 T HN 1.363 nan 8.240 nan 0.000 0.536 319 G N 1.531 110.351 108.800 0.034 0.000 2.646 319 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 319 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 319 G C -0.483 174.451 174.900 0.057 0.000 1.445 319 G CA -1.293 43.843 45.100 0.061 0.000 0.814 319 G HN 0.461 nan 8.290 nan 0.000 0.495 320 M N -0.140 119.517 119.600 0.096 0.000 1.868 320 M HA 0.547 5.027 4.480 0.000 0.000 0.227 320 M C 0.737 177.060 176.300 0.039 0.000 1.334 320 M CA -0.376 54.958 55.300 0.056 0.000 0.974 320 M CB 0.497 33.135 32.600 0.063 0.000 1.303 320 M HN 0.502 nan 8.290 nan 0.000 0.446 321 R N 1.490 121.991 120.500 0.002 0.000 2.442 321 R HA 0.120 4.460 4.340 0.000 0.000 0.291 321 R C -1.037 175.279 176.300 0.026 0.000 1.069 321 R CA -0.198 55.903 56.100 0.001 0.000 1.022 321 R CB 0.290 30.578 30.300 -0.020 0.000 0.976 321 R HN 0.832 nan 8.270 nan 0.000 0.443 322 N N 3.285 122.001 118.700 0.026 0.000 2.408 322 N HA 0.119 4.859 4.740 0.000 0.000 0.257 322 N C -1.443 174.100 175.510 0.056 0.000 1.064 322 N CA -0.362 52.710 53.050 0.037 0.000 0.952 322 N CB 1.332 39.816 38.487 -0.004 0.000 1.093 322 N HN 0.350 nan 8.380 nan 0.000 0.490 323 V N 7.329 127.311 119.914 0.112 0.000 2.239 323 V HA 0.257 4.377 4.120 0.000 0.000 0.267 323 V C -1.277 174.860 176.094 0.072 0.000 1.056 323 V CA -1.345 61.018 62.300 0.105 0.000 0.830 323 V CB 0.490 32.416 31.823 0.172 0.000 1.090 323 V HN 0.801 nan 8.190 nan 0.000 0.459 324 P HA -0.289 nan 4.420 nan 0.000 0.255 324 P C 0.279 177.581 177.300 0.003 0.000 0.776 324 P CA 1.761 64.869 63.100 0.012 0.000 1.093 324 P CB 0.136 31.842 31.700 0.011 0.000 0.807 325 E N -3.109 117.091 120.200 -0.000 0.000 4.238 325 E HA 0.335 4.685 4.350 0.000 0.000 0.227 325 E C -0.409 176.186 176.600 -0.008 0.000 1.171 325 E CA 0.385 56.777 56.400 -0.012 0.000 0.842 325 E CB -1.298 28.390 29.700 -0.021 0.000 0.860 325 E HN 0.519 nan 8.360 nan 0.000 0.459 326 K N 0.000 120.397 120.400 -0.005 0.000 2.780 326 K HA 0.000 4.320 4.320 0.000 0.000 0.191 326 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 326 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543