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 1m6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDLRSDTVT KPTEEMRKAM AQAEVGDDVY GEDPTINELE RLAAETFGKE DATA SEQUENCE AALFVPSGTM GNQVSIMAHT QRGDEVILEA DSHIFWYEVG AMAVLSGVMP DATA SEQUENCE HPVPGKNGAM DPDDVRKAIR PRNIHFPRTS LIAIENTHNR SGGRVVPLEN DATA SEQUENCE IKEICTIAKE HGINVHIDGA RIFNASIASG VPVKEYAGYA DSVMFCLSXG DATA SEQUENCE LCAPVGSVVV GDRDFIERAR KARKMLGGGM RQAGVLAAAG IIALTKMVDR DATA SEQUENCE LKEDHENARF LALKLKEIGY SVNPEDVKTN MVILRTDNLK VNAHGFIEAL DATA SEQUENCE RNSGVLANAV SDTEIRLVTH KDVSRNDIEE ALNIFEKLFR KFS 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 I N 1.787 122.358 120.570 0.002 0.000 2.291 2 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 2 I C -0.464 175.671 176.117 0.030 0.000 1.050 2 I CA -0.174 61.135 61.300 0.015 0.000 1.245 2 I CB 0.500 38.503 38.000 0.004 0.000 1.405 2 I HN 0.372 nan 8.210 nan 0.000 0.478 3 D N 7.597 128.040 120.400 0.072 0.000 2.380 3 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 3 D C 0.316 176.725 176.300 0.182 0.000 1.154 3 D CA 0.034 54.101 54.000 0.112 0.000 0.859 3 D CB 1.099 41.978 40.800 0.131 0.000 1.045 3 D HN 0.454 nan 8.370 nan 0.000 0.495 4 L N 3.636 124.932 121.223 0.121 0.000 2.910 4 L HA 0.265 4.605 4.340 -0.000 0.000 0.252 4 L C 2.145 179.082 176.870 0.111 0.000 1.195 4 L CA -0.247 54.672 54.840 0.132 0.000 1.003 4 L CB 0.370 42.490 42.059 0.102 0.000 1.328 4 L HN 0.153 nan 8.230 nan 0.000 0.540 5 R N -0.351 120.202 120.500 0.088 0.000 2.066 5 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 5 R C 0.839 177.159 176.300 0.033 0.000 1.131 5 R CA 1.046 57.172 56.100 0.044 0.000 0.955 5 R CB 0.063 30.374 30.300 0.020 0.000 0.851 5 R HN 0.216 nan 8.270 nan 0.000 0.432 6 S N -1.209 114.511 115.700 0.034 0.000 2.615 6 S HA 0.053 4.523 4.470 -0.000 0.000 0.268 6 S C -1.300 173.263 174.600 -0.061 0.000 1.146 6 S CA -0.732 57.469 58.200 0.001 0.000 0.818 6 S CB 1.375 64.551 63.200 -0.041 0.000 1.111 6 S HN 0.257 nan 8.310 nan 0.000 0.465 7 D N 0.683 121.057 120.400 -0.043 0.000 2.340 7 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 7 D C 1.644 177.838 176.300 -0.175 0.000 1.039 7 D CA 0.970 54.898 54.000 -0.120 0.000 0.866 7 D CB -0.658 40.177 40.800 0.059 0.000 0.913 7 D HN 0.545 nan 8.370 nan 0.000 0.523 8 T N -1.550 112.923 114.554 -0.135 0.000 2.995 8 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 8 T C 1.892 176.513 174.700 -0.131 0.000 1.091 8 T CA 0.890 62.930 62.100 -0.100 0.000 1.128 8 T CB -0.686 68.141 68.868 -0.068 0.000 0.891 8 T HN 0.184 nan 8.240 nan 0.000 0.492 9 V N 1.051 120.834 119.914 -0.219 0.000 3.510 9 V HA 0.145 4.265 4.120 -0.000 0.000 0.270 9 V C 1.092 177.073 176.094 -0.190 0.000 1.201 9 V CA 0.156 62.342 62.300 -0.191 0.000 1.166 9 V CB -2.169 29.547 31.823 -0.178 0.000 0.825 9 V HN 0.634 nan 8.190 nan 0.000 0.484 10 T N 0.265 114.683 114.554 -0.227 0.000 2.934 10 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 10 T C -0.093 174.590 174.700 -0.028 0.000 1.042 10 T CA -0.114 61.931 62.100 -0.092 0.000 1.145 10 T CB 0.493 69.339 68.868 -0.036 0.000 0.982 10 T HN 0.631 nan 8.240 nan 0.000 0.544 11 K N 3.243 123.648 120.400 0.007 0.000 2.166 11 K HA 0.453 4.773 4.320 -0.000 0.000 0.245 11 K C -2.645 173.965 176.600 0.017 0.000 0.967 11 K CA -2.388 53.905 56.287 0.011 0.000 0.863 11 K CB 1.043 33.552 32.500 0.016 0.000 1.107 11 K HN 0.374 nan 8.250 nan 0.000 0.436 12 P HA -0.067 nan 4.420 nan 0.000 0.266 12 P C -0.348 176.960 177.300 0.014 0.000 1.195 12 P CA 0.008 63.116 63.100 0.014 0.000 0.768 12 P CB 0.322 32.029 31.700 0.011 0.000 0.838 13 T N -0.828 113.734 114.554 0.012 0.000 2.816 13 T HA 0.149 4.499 4.350 -0.000 0.000 0.282 13 T C 1.178 175.882 174.700 0.006 0.000 0.993 13 T CA -0.487 61.619 62.100 0.010 0.000 0.994 13 T CB 0.599 69.472 68.868 0.007 0.000 1.025 13 T HN 0.261 nan 8.240 nan 0.000 0.529 14 E N 0.287 120.490 120.200 0.005 0.000 2.110 14 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 14 E C 1.954 178.554 176.600 0.001 0.000 0.988 14 E CA 1.385 57.786 56.400 0.003 0.000 0.804 14 E CB -0.305 29.396 29.700 0.002 0.000 0.745 14 E HN 0.948 nan 8.360 nan 0.000 0.458 15 E N 0.211 120.410 120.200 -0.000 0.000 2.085 15 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 15 E C 2.109 178.707 176.600 -0.003 0.000 0.994 15 E CA 1.082 57.480 56.400 -0.003 0.000 0.801 15 E CB -0.015 29.683 29.700 -0.004 0.000 0.743 15 E HN 0.192 nan 8.360 nan 0.000 0.453 16 M N -0.152 119.447 119.600 -0.001 0.000 2.132 16 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 16 M C 2.442 178.741 176.300 -0.001 0.000 1.065 16 M CA 1.410 56.709 55.300 -0.001 0.000 1.122 16 M CB -0.126 32.476 32.600 0.004 0.000 1.365 16 M HN 0.036 nan 8.290 nan 0.000 0.411 17 R N 0.632 121.132 120.500 0.001 0.000 2.081 17 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 17 R C 2.664 178.963 176.300 -0.002 0.000 1.131 17 R CA 2.013 58.113 56.100 0.000 0.000 0.960 17 R CB -0.640 29.662 30.300 0.002 0.000 0.856 17 R HN 0.372 nan 8.270 nan 0.000 0.436 18 K N 0.799 121.197 120.400 -0.003 0.000 2.057 18 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 18 K C 2.117 178.713 176.600 -0.007 0.000 1.049 18 K CA 1.483 57.768 56.287 -0.004 0.000 0.931 18 K CB -0.989 31.508 32.500 -0.004 0.000 0.714 18 K HN 0.351 nan 8.250 nan 0.000 0.440 19 A N 0.799 123.614 122.820 -0.008 0.000 1.933 19 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 19 A C 2.539 180.113 177.584 -0.015 0.000 1.175 19 A CA 1.933 53.962 52.037 -0.012 0.000 0.628 19 A CB -0.396 18.596 19.000 -0.013 0.000 0.814 19 A HN 0.565 nan 8.150 nan 0.000 0.444 20 M N -0.706 118.886 119.600 -0.013 0.000 2.175 20 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 20 M C 2.485 178.778 176.300 -0.013 0.000 1.063 20 M CA 1.326 56.617 55.300 -0.015 0.000 1.119 20 M CB -0.378 32.216 32.600 -0.010 0.000 1.377 20 M HN 0.482 nan 8.290 nan 0.000 0.415 21 A N 0.117 122.931 122.820 -0.009 0.000 1.969 21 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 21 A C 2.147 179.725 177.584 -0.009 0.000 1.169 21 A CA 1.953 53.985 52.037 -0.008 0.000 0.635 21 A CB -0.935 18.062 19.000 -0.005 0.000 0.810 21 A HN 0.582 nan 8.150 nan 0.000 0.445 22 Q N -0.887 118.907 119.800 -0.011 0.000 2.280 22 Q HA 0.692 5.032 4.340 -0.000 0.000 0.201 22 Q C 0.814 176.806 176.000 -0.014 0.000 0.890 22 Q CA 0.552 56.348 55.803 -0.011 0.000 0.947 22 Q CB -1.117 27.615 28.738 -0.010 0.000 1.081 22 Q HN 1.142 nan 8.270 nan 0.000 0.502 23 A N 1.154 123.963 122.820 -0.018 0.000 2.567 23 A HA 0.300 4.620 4.320 -0.000 0.000 0.240 23 A C 0.149 177.719 177.584 -0.022 0.000 1.053 23 A CA 0.152 52.174 52.037 -0.025 0.000 0.755 23 A CB -0.005 18.975 19.000 -0.033 0.000 0.978 23 A HN 0.598 nan 8.150 nan 0.000 0.507 24 E N 1.987 122.173 120.200 -0.023 0.000 2.194 24 E HA 0.433 4.783 4.350 -0.000 0.000 0.284 24 E C -0.177 176.408 176.600 -0.024 0.000 1.035 24 E CA -0.487 55.901 56.400 -0.020 0.000 0.836 24 E CB 0.650 30.340 29.700 -0.017 0.000 1.070 24 E HN 0.651 nan 8.360 nan 0.000 0.401 25 V N 1.135 121.037 119.914 -0.020 0.000 3.158 25 V HA 1.015 5.135 4.120 -0.000 0.000 0.315 25 V C 0.136 176.223 176.094 -0.012 0.000 1.148 25 V CA -0.076 62.212 62.300 -0.020 0.000 1.042 25 V CB 1.608 33.420 31.823 -0.018 0.000 1.101 25 V HN 0.733 nan 8.190 nan 0.000 0.448 26 G N -0.364 108.433 108.800 -0.004 0.000 2.606 26 G HA2 0.427 4.387 3.960 -0.000 0.000 0.300 26 G HA3 0.427 4.387 3.960 -0.000 0.000 0.300 26 G C -2.045 172.873 174.900 0.030 0.000 1.360 26 G CA -0.390 44.714 45.100 0.006 0.000 0.783 26 G HN 0.831 nan 8.290 nan 0.000 0.484 27 D N -0.140 120.295 120.400 0.059 0.000 2.365 27 D HA 0.194 4.834 4.640 -0.000 0.000 0.237 27 D C 0.684 177.075 176.300 0.153 0.000 1.190 27 D CA -0.286 53.791 54.000 0.129 0.000 0.867 27 D CB 1.687 42.621 40.800 0.224 0.000 1.050 27 D HN 0.358 nan 8.370 nan 0.000 0.491 28 D N 2.544 123.001 120.400 0.094 0.000 2.263 28 D HA -0.147 4.492 4.640 -0.000 0.000 0.208 28 D C 1.732 178.063 176.300 0.052 0.000 0.971 28 D CA 0.700 54.741 54.000 0.069 0.000 0.867 28 D CB 0.463 41.295 40.800 0.054 0.000 0.929 28 D HN 0.216 nan 8.370 nan 0.000 0.492 29 V N -0.144 119.794 119.914 0.039 0.000 2.626 29 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 29 V C 1.139 177.112 176.094 -0.201 0.000 1.067 29 V CA 1.315 63.552 62.300 -0.105 0.000 1.081 29 V CB -0.637 31.072 31.823 -0.189 0.000 0.686 29 V HN 0.338 nan 8.190 nan 0.000 0.468 30 Y N 0.039 120.340 120.300 0.000 0.000 2.468 30 Y HA 0.448 4.998 4.550 -0.000 0.000 0.268 30 Y C 1.837 177.738 175.900 0.000 0.000 1.177 30 Y CA 0.287 58.387 58.100 -0.001 0.000 1.265 30 Y CB -0.045 38.414 38.460 -0.001 0.000 1.103 30 Y HN 0.283 nan 8.280 nan 0.000 0.522 31 G N 0.938 109.805 108.800 0.111 0.000 2.198 31 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 31 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 31 G C 0.557 175.501 174.900 0.074 0.000 1.025 31 G CA 0.526 45.669 45.100 0.071 0.000 0.769 31 G HN 0.559 nan 8.290 nan 0.000 0.507 32 E N -0.392 119.863 120.200 0.092 0.000 2.501 32 E HA 0.068 4.417 4.350 -0.000 0.000 0.201 32 E C 0.125 176.743 176.600 0.030 0.000 1.016 32 E CA -0.351 56.083 56.400 0.057 0.000 0.920 32 E CB 0.582 30.313 29.700 0.052 0.000 1.023 32 E HN 0.466 nan 8.360 nan 0.000 0.474 33 D N 1.594 122.010 120.400 0.026 0.000 2.339 33 D HA 0.055 4.695 4.640 -0.000 0.000 0.241 33 D C -1.824 174.471 176.300 -0.009 0.000 1.183 33 D CA -2.240 51.761 54.000 0.002 0.000 0.859 33 D CB 1.536 42.330 40.800 -0.010 0.000 1.067 33 D HN -0.111 nan 8.370 nan 0.000 0.484 34 P HA -0.093 nan 4.420 nan 0.000 0.216 34 P C 1.180 178.467 177.300 -0.021 0.000 1.150 34 P CA 1.090 64.183 63.100 -0.011 0.000 0.837 34 P CB 0.310 32.004 31.700 -0.010 0.000 0.786 35 T N -0.514 114.016 114.554 -0.039 0.000 2.896 35 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 35 T C 1.753 176.401 174.700 -0.086 0.000 1.050 35 T CA 0.668 62.733 62.100 -0.058 0.000 1.140 35 T CB -0.570 68.255 68.868 -0.071 0.000 0.877 35 T HN -0.025 nan 8.240 nan 0.000 0.457 36 I N 2.371 122.877 120.570 -0.107 0.000 2.226 36 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 36 I C 2.090 178.178 176.117 -0.049 0.000 1.100 36 I CA 1.244 62.461 61.300 -0.138 0.000 1.374 36 I CB -1.008 36.925 38.000 -0.112 0.000 1.057 36 I HN 0.216 nan 8.210 nan 0.000 0.413 37 N N 0.824 119.513 118.700 -0.019 0.000 2.166 37 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 37 N C 1.817 177.339 175.510 0.019 0.000 1.019 37 N CA 1.168 54.224 53.050 0.010 0.000 0.856 37 N CB -0.300 38.196 38.487 0.014 0.000 0.993 37 N HN 0.358 nan 8.380 nan 0.000 0.426 38 E N 0.770 120.975 120.200 0.008 0.000 2.107 38 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 38 E C 1.815 178.437 176.600 0.036 0.000 0.982 38 E CA 0.356 56.768 56.400 0.020 0.000 0.809 38 E CB -0.401 29.304 29.700 0.008 0.000 0.756 38 E HN 0.219 nan 8.360 nan 0.000 0.459 39 L N 1.085 122.318 121.223 0.017 0.000 2.017 39 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 39 L C 1.841 178.775 176.870 0.107 0.000 1.073 39 L CA 2.042 56.911 54.840 0.047 0.000 0.745 39 L CB -0.563 41.482 42.059 -0.023 0.000 0.894 39 L HN 0.156 nan 8.230 nan 0.000 0.432 40 E N -0.720 119.532 120.200 0.088 0.000 2.072 40 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 40 E C 2.302 178.978 176.600 0.127 0.000 0.985 40 E CA 1.054 57.526 56.400 0.120 0.000 0.801 40 E CB -0.243 29.513 29.700 0.094 0.000 0.750 40 E HN 0.443 nan 8.360 nan 0.000 0.452 41 R N 0.835 121.393 120.500 0.097 0.000 2.073 41 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 41 R C 2.418 178.788 176.300 0.117 0.000 1.134 41 R CA 1.041 57.197 56.100 0.094 0.000 0.952 41 R CB -0.255 30.085 30.300 0.067 0.000 0.850 41 R HN 0.141 nan 8.270 nan 0.000 0.433 42 L N 0.765 122.060 121.223 0.121 0.000 2.046 42 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 42 L C 2.329 179.327 176.870 0.214 0.000 1.077 42 L CA 2.089 57.012 54.840 0.137 0.000 0.747 42 L CB -0.574 41.555 42.059 0.118 0.000 0.896 42 L HN 0.253 nan 8.230 nan 0.000 0.432 43 A N -0.542 122.446 122.820 0.279 0.000 1.877 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 43 A C 2.458 180.288 177.584 0.410 0.000 1.186 43 A CA 1.941 54.239 52.037 0.435 0.000 0.620 43 A CB -1.246 18.042 19.000 0.481 0.000 0.822 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 A N -0.386 122.600 122.820 0.276 0.000 1.883 44 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 44 A C 2.077 179.795 177.584 0.223 0.000 1.186 44 A CA 1.949 54.127 52.037 0.234 0.000 0.624 44 A CB -0.664 18.433 19.000 0.163 0.000 0.822 44 A HN 0.689 nan 8.150 nan 0.000 0.444 45 E N -0.825 119.480 120.200 0.175 0.000 2.058 45 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 45 E C 1.989 178.661 176.600 0.120 0.000 0.997 45 E CA 1.796 58.271 56.400 0.125 0.000 0.801 45 E CB -0.237 29.521 29.700 0.096 0.000 0.746 45 E HN 0.541 nan 8.360 nan 0.000 0.450 46 T N 0.048 114.696 114.554 0.158 0.000 2.759 46 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 46 T C 1.074 175.738 174.700 -0.060 0.000 1.042 46 T CA 1.227 63.370 62.100 0.072 0.000 1.140 46 T CB -0.254 68.694 68.868 0.133 0.000 0.864 46 T HN 0.164 nan 8.240 nan 0.000 0.455 47 F N 0.566 120.537 119.950 0.034 0.000 2.765 47 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 47 F C 1.752 177.562 175.800 0.016 0.000 1.111 47 F CA -0.350 57.655 58.000 0.009 0.000 1.359 47 F CB -0.279 38.741 39.000 0.034 0.000 1.097 47 F HN 0.241 nan 8.300 nan 0.000 0.577 48 G N 1.117 110.000 108.800 0.138 0.000 2.273 48 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 48 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 48 G C 0.162 175.122 174.900 0.100 0.000 1.047 48 G CA 0.000 45.149 45.100 0.082 0.000 0.869 48 G HN 0.128 nan 8.290 nan 0.000 0.502 49 K N -0.408 120.078 120.400 0.143 0.000 2.350 49 K HA 0.414 4.734 4.320 -0.000 0.000 0.241 49 K C 1.326 177.995 176.600 0.114 0.000 0.994 49 K CA -0.290 56.073 56.287 0.126 0.000 0.839 49 K CB 1.295 33.889 32.500 0.156 0.000 1.244 49 K HN 0.441 nan 8.250 nan 0.000 0.443 50 E N -0.199 120.062 120.200 0.100 0.000 2.435 50 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 50 E C 0.015 176.673 176.600 0.096 0.000 1.029 50 E CA 0.030 56.483 56.400 0.089 0.000 0.865 50 E CB 0.460 30.205 29.700 0.074 0.000 0.833 50 E HN 0.407 nan 8.360 nan 0.000 0.510 51 A N 0.404 123.294 122.820 0.117 0.000 2.594 51 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 51 A C -1.381 176.280 177.584 0.129 0.000 1.105 51 A CA -0.326 51.778 52.037 0.111 0.000 0.694 51 A CB 1.952 21.011 19.000 0.098 0.000 1.291 51 A HN 0.294 nan 8.150 nan 0.000 0.410 52 A N -0.350 122.534 122.820 0.108 0.000 2.606 52 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 52 A C -1.994 175.634 177.584 0.073 0.000 1.082 52 A CA -0.390 51.712 52.037 0.108 0.000 0.685 52 A CB 1.528 20.613 19.000 0.142 0.000 1.284 52 A HN 2.115 nan 8.150 nan 0.000 0.408 53 L N 0.870 122.124 121.223 0.052 0.000 2.476 53 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 53 L C -1.350 175.543 176.870 0.039 0.000 0.965 53 L CA -0.349 54.509 54.840 0.031 0.000 0.845 53 L CB 1.425 43.460 42.059 -0.040 0.000 1.259 53 L HN 0.752 nan 8.230 nan 0.000 0.403 54 F N 6.446 126.359 119.950 -0.061 0.000 2.412 54 F HA 0.668 5.195 4.527 -0.000 0.000 0.348 54 F C -0.340 175.413 175.800 -0.079 0.000 1.102 54 F CA 0.005 57.957 58.000 -0.080 0.000 1.196 54 F CB 1.018 39.987 39.000 -0.052 0.000 1.144 54 F HN 0.391 nan 8.300 nan 0.000 0.541 55 V N 3.392 122.735 119.914 -0.953 0.000 2.962 55 V HA 0.505 4.625 4.120 -0.000 0.000 0.313 55 V C -2.627 172.907 176.094 -0.935 0.000 1.099 55 V CA -2.039 59.833 62.300 -0.714 0.000 0.971 55 V CB 1.629 33.229 31.823 -0.371 0.000 1.028 55 V HN 0.561 nan 8.190 nan 0.000 0.430 56 P HA 0.042 nan 4.420 nan 0.000 0.222 56 P C 0.377 177.534 177.300 -0.239 0.000 1.147 56 P CA 1.574 64.480 63.100 -0.322 0.000 0.790 56 P CB 0.098 31.707 31.700 -0.151 0.000 0.780 57 S N -4.277 111.281 115.700 -0.236 0.000 2.588 57 S HA 0.541 5.011 4.470 -0.000 0.000 0.269 57 S C 1.136 175.647 174.600 -0.148 0.000 1.157 57 S CA -0.295 57.813 58.200 -0.153 0.000 0.824 57 S CB 0.958 64.106 63.200 -0.086 0.000 1.126 57 S HN 0.005 nan 8.310 nan 0.000 0.464 58 G N 0.766 109.499 108.800 -0.110 0.000 2.422 58 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 58 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 58 G C 1.035 175.908 174.900 -0.045 0.000 1.140 58 G CA 1.414 46.458 45.100 -0.094 0.000 0.775 58 G HN 0.767 nan 8.290 nan 0.000 0.545 59 T N 0.822 115.367 114.554 -0.015 0.000 2.708 59 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 59 T C 2.279 176.979 174.700 0.000 0.000 1.037 59 T CA 1.391 63.515 62.100 0.040 0.000 1.146 59 T CB -0.204 68.705 68.868 0.068 0.000 0.865 59 T HN 0.237 nan 8.240 nan 0.000 0.435 60 M N 0.769 120.343 119.600 -0.043 0.000 2.159 60 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 60 M C 2.400 178.656 176.300 -0.074 0.000 1.063 60 M CA 1.654 56.914 55.300 -0.066 0.000 1.110 60 M CB -0.463 32.076 32.600 -0.101 0.000 1.374 60 M HN 0.372 nan 8.290 nan 0.000 0.411 61 G N 0.222 108.973 108.800 -0.080 0.000 2.446 61 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 61 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 61 G C 1.140 176.043 174.900 0.005 0.000 1.168 61 G CA 1.389 46.455 45.100 -0.057 0.000 0.771 61 G HN 0.589 nan 8.290 nan 0.000 0.551 62 N N -0.180 118.540 118.700 0.034 0.000 2.142 62 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 62 N C 2.378 177.857 175.510 -0.050 0.000 1.023 62 N CA 0.929 53.998 53.050 0.031 0.000 0.852 62 N CB -0.035 38.521 38.487 0.115 0.000 0.998 62 N HN 0.163 nan 8.380 nan 0.000 0.424 63 Q N 0.505 120.292 119.800 -0.022 0.000 2.119 63 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 63 Q C 2.475 178.441 176.000 -0.057 0.000 0.972 63 Q CA 1.076 56.861 55.803 -0.031 0.000 0.847 63 Q CB -0.561 28.165 28.738 -0.020 0.000 0.903 63 Q HN 0.467 nan 8.270 nan 0.000 0.433 64 V N -2.187 117.680 119.914 -0.079 0.000 2.667 64 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 64 V C 2.086 178.095 176.094 -0.141 0.000 1.065 64 V CA 1.643 63.873 62.300 -0.117 0.000 1.083 64 V CB -0.583 31.153 31.823 -0.146 0.000 0.692 64 V HN 0.053 nan 8.190 nan 0.000 0.468 65 S N 0.857 116.500 115.700 -0.096 0.000 2.368 65 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 65 S C 1.858 176.472 174.600 0.023 0.000 1.029 65 S CA 1.913 60.112 58.200 -0.002 0.000 0.988 65 S CB -0.421 62.690 63.200 -0.148 0.000 0.838 65 S HN 0.623 nan 8.310 nan 0.000 0.462 66 I N 1.401 121.954 120.570 -0.027 0.000 2.226 66 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 66 I C 2.378 178.529 176.117 0.056 0.000 1.100 66 I CA 1.255 62.582 61.300 0.046 0.000 1.374 66 I CB -0.343 37.664 38.000 0.013 0.000 1.057 66 I HN 0.296 nan 8.210 nan 0.000 0.413 67 M N 0.194 119.792 119.600 -0.004 0.000 2.117 67 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 67 M C 2.434 178.725 176.300 -0.015 0.000 1.065 67 M CA 2.041 57.331 55.300 -0.016 0.000 1.114 67 M CB -0.473 32.096 32.600 -0.052 0.000 1.361 67 M HN 0.293 nan 8.290 nan 0.000 0.408 68 A N -1.145 121.635 122.820 -0.068 0.000 2.066 68 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 68 A C 1.666 179.296 177.584 0.077 0.000 1.157 68 A CA 1.185 53.163 52.037 -0.099 0.000 0.670 68 A CB -0.724 18.016 19.000 -0.433 0.000 0.804 68 A HN 0.458 nan 8.150 nan 0.000 0.453 69 H N -0.497 118.692 119.070 0.197 0.000 2.595 69 H HA 0.098 4.654 4.556 -0.000 0.000 0.265 69 H C 0.821 176.201 175.328 0.086 0.000 0.953 69 H CA 1.314 57.458 56.048 0.160 0.000 1.197 69 H CB 0.216 30.049 29.762 0.118 0.000 1.438 69 H HN 0.620 nan 8.280 nan 0.000 0.531 70 T N -1.932 112.730 114.554 0.179 0.000 2.888 70 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 70 T C -0.182 174.560 174.700 0.071 0.000 1.063 70 T CA -0.957 61.209 62.100 0.110 0.000 1.010 70 T CB 3.181 72.103 68.868 0.089 0.000 1.214 70 T HN 0.017 nan 8.240 nan 0.000 0.533 71 Q N 0.004 119.838 119.800 0.057 0.000 2.433 71 Q HA 0.426 4.766 4.340 -0.000 0.000 0.279 71 Q C -0.512 175.508 176.000 0.035 0.000 1.105 71 Q CA -1.228 54.599 55.803 0.040 0.000 0.815 71 Q CB 2.583 31.344 28.738 0.039 0.000 1.403 71 Q HN 0.852 nan 8.270 nan 0.000 0.435 72 R N -0.335 120.179 120.500 0.024 0.000 2.583 72 R HA 0.151 4.491 4.340 -0.000 0.000 0.274 72 R C 0.592 176.908 176.300 0.026 0.000 0.998 72 R CA 1.294 57.407 56.100 0.020 0.000 1.081 72 R CB -0.272 30.035 30.300 0.012 0.000 0.940 72 R HN 0.874 nan 8.270 nan 0.000 0.413 73 G N 1.569 110.386 108.800 0.028 0.000 2.199 73 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 73 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 73 G C -0.352 174.577 174.900 0.048 0.000 0.982 73 G CA 0.343 45.464 45.100 0.035 0.000 0.632 73 G HN 0.741 nan 8.290 nan 0.000 0.529 74 D N 0.488 120.917 120.400 0.048 0.000 2.371 74 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 74 D C 0.540 176.876 176.300 0.059 0.000 1.218 74 D CA 0.186 54.220 54.000 0.056 0.000 0.945 74 D CB 0.680 41.514 40.800 0.056 0.000 1.137 74 D HN 0.449 nan 8.370 nan 0.000 0.464 75 E N -0.445 119.793 120.200 0.064 0.000 2.238 75 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 75 E C -1.513 175.125 176.600 0.064 0.000 0.887 75 E CA -0.784 55.660 56.400 0.074 0.000 0.769 75 E CB 1.738 31.494 29.700 0.095 0.000 1.187 75 E HN 0.014 nan 8.360 nan 0.000 0.416 76 V N 5.317 125.277 119.914 0.077 0.000 2.378 76 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 76 V C 0.036 176.173 176.094 0.072 0.000 1.016 76 V CA -0.619 61.719 62.300 0.064 0.000 0.840 76 V CB 1.191 33.059 31.823 0.075 0.000 0.994 76 V HN 0.678 nan 8.190 nan 0.000 0.431 77 I N 6.891 127.471 120.570 0.017 0.000 2.496 77 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 77 I C -0.466 175.664 176.117 0.022 0.000 1.080 77 I CA 0.089 61.377 61.300 -0.021 0.000 1.404 77 I CB 0.963 38.884 38.000 -0.131 0.000 1.403 77 I HN 0.514 nan 8.210 nan 0.000 0.539 78 L N 4.205 125.453 121.223 0.041 0.000 2.568 78 L HA 0.557 4.897 4.340 -0.000 0.000 0.257 78 L C -0.475 176.426 176.870 0.051 0.000 1.024 78 L CA -0.936 53.946 54.840 0.070 0.000 0.854 78 L CB 0.712 42.846 42.059 0.126 0.000 1.460 78 L HN 0.324 nan 8.230 nan 0.000 0.409 79 E N 0.755 121.008 120.200 0.088 0.000 2.384 79 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 79 E C 1.034 177.687 176.600 0.088 0.000 1.012 79 E CA 0.661 57.114 56.400 0.088 0.000 0.901 79 E CB 1.851 31.642 29.700 0.152 0.000 0.967 79 E HN 0.867 nan 8.360 nan 0.000 0.435 80 A N 4.745 127.579 122.820 0.024 0.000 2.032 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 80 A C 1.069 178.778 177.584 0.208 0.000 1.165 80 A CA 1.648 53.663 52.037 -0.037 0.000 0.645 80 A CB 0.052 19.037 19.000 -0.025 0.000 0.807 80 A HN 0.549 nan 8.150 nan 0.000 0.453 81 D N -0.386 120.206 120.400 0.320 0.000 2.559 81 D HA 0.144 4.784 4.640 -0.000 0.000 0.234 81 D C 0.212 176.726 176.300 0.356 0.000 1.226 81 D CA 0.459 54.672 54.000 0.357 0.000 0.830 81 D CB 0.228 41.156 40.800 0.213 0.000 1.028 81 D HN 0.490 nan 8.370 nan 0.000 0.492 82 S N -1.041 114.920 115.700 0.434 0.000 2.601 82 S HA 0.108 4.578 4.470 -0.000 0.000 0.271 82 S C 1.293 176.151 174.600 0.430 0.000 1.305 82 S CA -0.396 58.002 58.200 0.330 0.000 1.022 82 S CB 2.020 65.400 63.200 0.299 0.000 0.940 82 S HN 0.213 nan 8.310 nan 0.000 0.525 83 H N 1.623 120.854 119.070 0.267 0.000 2.352 83 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 83 H C 1.522 177.026 175.328 0.293 0.000 1.097 83 H CA 2.272 58.532 56.048 0.354 0.000 1.311 83 H CB -0.247 29.667 29.762 0.254 0.000 1.377 83 H HN 0.688 nan 8.280 nan 0.000 0.504 84 I N -0.550 120.253 120.570 0.388 0.000 2.335 84 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 84 I C 1.917 178.136 176.117 0.170 0.000 1.129 84 I CA 1.252 62.713 61.300 0.268 0.000 1.402 84 I CB -0.251 37.891 38.000 0.237 0.000 1.069 84 I HN 0.311 nan 8.210 nan 0.000 0.424 85 F N -0.064 119.916 119.950 0.050 0.000 2.219 85 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 85 F C 1.881 177.518 175.800 -0.272 0.000 1.086 85 F CA 1.123 59.054 58.000 -0.116 0.000 1.330 85 F CB -0.198 38.714 39.000 -0.146 0.000 1.047 85 F HN -0.071 nan 8.300 nan 0.000 0.495 86 W N -1.638 119.602 121.300 -0.100 0.000 2.539 86 W HA 0.024 4.684 4.660 -0.000 0.000 0.281 86 W C 0.917 177.016 176.519 -0.701 0.000 1.220 86 W CA 0.627 57.688 57.345 -0.474 0.000 1.332 86 W CB -0.388 28.660 29.460 -0.687 0.000 1.095 86 W HN -0.067 nan 8.180 nan 0.000 0.571 87 Y N -0.236 119.981 120.300 -0.139 0.000 2.660 87 Y HA 0.255 4.805 4.550 -0.000 0.000 0.254 87 Y C 0.426 176.176 175.900 -0.250 0.000 1.176 87 Y CA -0.384 57.518 58.100 -0.329 0.000 1.195 87 Y CB -0.329 37.677 38.460 -0.755 0.000 1.190 87 Y HN -0.039 nan 8.280 nan 0.000 0.535 88 E N 0.168 120.345 120.200 -0.038 0.000 2.815 88 E HA 0.252 4.602 4.350 -0.000 0.000 0.211 88 E C 0.231 176.820 176.600 -0.018 0.000 1.004 88 E CA -0.081 56.340 56.400 0.035 0.000 1.173 88 E CB 0.572 30.337 29.700 0.108 0.000 1.163 88 E HN 0.164 nan 8.360 nan 0.000 0.449 89 V N -0.399 119.489 119.914 -0.042 0.000 3.669 89 V HA -0.349 3.771 4.120 -0.000 0.000 0.202 89 V C 1.195 177.234 176.094 -0.092 0.000 0.483 89 V CA 1.046 63.311 62.300 -0.059 0.000 1.003 89 V CB -2.639 29.170 31.823 -0.024 0.000 1.111 89 V HN 0.710 nan 8.190 nan 0.000 1.168 90 G N -1.224 107.489 108.800 -0.144 0.000 2.203 90 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.263 90 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.263 90 G C 1.095 175.939 174.900 -0.094 0.000 1.012 90 G CA 1.058 46.063 45.100 -0.158 0.000 0.749 90 G HN 2.148 nan 8.290 nan 0.000 0.512 91 A N 0.374 123.156 122.820 -0.063 0.000 1.940 91 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 91 A C 2.457 180.023 177.584 -0.031 0.000 1.176 91 A CA 2.619 54.634 52.037 -0.037 0.000 0.631 91 A CB -0.520 18.470 19.000 -0.016 0.000 0.814 91 A HN 1.473 nan 8.150 nan 0.000 0.446 92 M N -1.280 118.303 119.600 -0.029 0.000 2.149 92 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 92 M C 2.116 178.406 176.300 -0.017 0.000 1.064 92 M CA 1.973 57.266 55.300 -0.012 0.000 1.102 92 M CB -0.663 31.941 32.600 0.006 0.000 1.369 92 M HN 0.245 nan 8.290 nan 0.000 0.408 93 A N 0.888 123.687 122.820 -0.035 0.000 1.897 93 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 93 A C 2.221 179.788 177.584 -0.028 0.000 1.181 93 A CA 1.540 53.558 52.037 -0.032 0.000 0.620 93 A CB -0.840 18.130 19.000 -0.051 0.000 0.821 93 A HN 0.381 nan 8.150 nan 0.000 0.443 94 V N 0.284 120.178 119.914 -0.034 0.000 2.283 94 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 94 V C 2.536 178.616 176.094 -0.023 0.000 1.039 94 V CA 1.853 64.135 62.300 -0.029 0.000 1.016 94 V CB -0.788 31.015 31.823 -0.033 0.000 0.650 94 V HN 0.538 nan 8.190 nan 0.000 0.449 95 L N -0.489 120.720 121.223 -0.022 0.000 2.095 95 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 95 L C 2.213 179.073 176.870 -0.016 0.000 1.080 95 L CA 1.458 56.285 54.840 -0.021 0.000 0.759 95 L CB -0.479 41.566 42.059 -0.024 0.000 0.914 95 L HN 0.264 nan 8.230 nan 0.000 0.439 96 S N -0.941 114.754 115.700 -0.010 0.000 2.512 96 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 96 S C 1.266 175.869 174.600 0.005 0.000 1.006 96 S CA 0.458 58.658 58.200 -0.000 0.000 0.915 96 S CB 0.912 64.117 63.200 0.010 0.000 0.824 96 S HN 0.562 nan 8.310 nan 0.000 0.497 97 G N 2.338 111.138 108.800 -0.001 0.000 2.249 97 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 97 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 97 G C 0.149 175.056 174.900 0.012 0.000 1.036 97 G CA 0.492 45.593 45.100 0.002 0.000 0.824 97 G HN 0.921 nan 8.290 nan 0.000 0.504 98 V N -3.167 116.756 119.914 0.015 0.000 2.881 98 V HA 0.895 5.014 4.120 -0.000 0.000 0.316 98 V C 0.588 176.698 176.094 0.026 0.000 1.070 98 V CA -1.663 60.654 62.300 0.028 0.000 0.976 98 V CB 1.977 33.823 31.823 0.039 0.000 1.038 98 V HN 0.174 nan 8.190 nan 0.000 0.446 99 M N 4.031 123.655 119.600 0.039 0.000 2.300 99 M HA 0.517 4.997 4.480 -0.000 0.000 0.348 99 M C -2.669 173.673 176.300 0.070 0.000 1.151 99 M CA -1.929 53.395 55.300 0.040 0.000 1.046 99 M CB 1.585 34.206 32.600 0.035 0.000 1.647 99 M HN 0.542 nan 8.290 nan 0.000 0.451 100 P HA 0.178 nan 4.420 nan 0.000 0.282 100 P C -1.022 176.355 177.300 0.128 0.000 1.249 100 P CA -0.084 63.105 63.100 0.148 0.000 0.806 100 P CB 1.018 32.880 31.700 0.271 0.000 0.984 101 H N 3.071 122.150 119.070 0.015 0.000 2.675 101 H HA 0.426 4.982 4.556 -0.000 0.000 0.258 101 H C -2.580 172.707 175.328 -0.069 0.000 1.271 101 H CA -2.648 53.379 56.048 -0.034 0.000 1.462 101 H CB 0.277 30.013 29.762 -0.044 0.000 1.467 101 H HN 0.138 nan 8.280 nan 0.000 0.501 102 P HA 0.029 nan 4.420 nan 0.000 0.268 102 P C -0.676 176.654 177.300 0.050 0.000 1.204 102 P CA -0.043 63.017 63.100 -0.065 0.000 0.768 102 P CB 1.147 32.652 31.700 -0.324 0.000 0.842 103 V N 6.135 126.048 119.914 -0.001 0.000 2.577 103 V HA 0.361 4.480 4.120 -0.000 0.000 0.303 103 V C -2.251 173.828 176.094 -0.024 0.000 1.042 103 V CA -2.185 60.109 62.300 -0.010 0.000 0.872 103 V CB 2.064 33.859 31.823 -0.046 0.000 0.998 103 V HN 0.452 nan 8.190 nan 0.000 0.423 104 P HA 0.399 nan 4.420 nan 0.000 0.270 104 P C -0.034 177.240 177.300 -0.042 0.000 1.223 104 P CA 0.231 63.315 63.100 -0.027 0.000 0.785 104 P CB 0.707 32.393 31.700 -0.024 0.000 0.923 105 G N -1.004 107.760 108.800 -0.061 0.000 2.690 105 G HA2 0.640 4.599 3.960 -0.000 0.000 0.291 105 G HA3 0.640 4.599 3.960 -0.000 0.000 0.291 105 G C -1.598 173.234 174.900 -0.113 0.000 1.403 105 G CA -0.647 44.397 45.100 -0.094 0.000 0.864 105 G HN 0.451 nan 8.290 nan 0.000 0.480 106 K N 0.734 121.067 120.400 -0.112 0.000 2.334 106 K HA 0.581 4.900 4.320 -0.000 0.000 0.265 106 K C 0.542 177.060 176.600 -0.137 0.000 1.039 106 K CA -0.573 55.654 56.287 -0.101 0.000 0.920 106 K CB 0.024 32.483 32.500 -0.068 0.000 1.160 106 K HN 0.841 nan 8.250 nan 0.000 0.451 107 N N 1.477 120.075 118.700 -0.170 0.000 2.725 107 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 107 N C 1.083 176.418 175.510 -0.293 0.000 1.031 107 N CA 2.044 54.984 53.050 -0.184 0.000 0.720 107 N CB -1.404 37.034 38.487 -0.083 0.000 0.930 107 N HN 1.836 nan 8.380 nan 0.000 0.543 108 G N -1.898 106.543 108.800 -0.599 0.000 2.253 108 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 108 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 108 G C 0.210 174.995 174.900 -0.193 0.000 0.998 108 G CA 0.679 45.452 45.100 -0.546 0.000 0.621 108 G HN 1.288 nan 8.290 nan 0.000 0.524 109 A N 1.259 123.991 122.820 -0.147 0.000 2.316 109 A HA 0.768 5.087 4.320 -0.000 0.000 0.311 109 A C 0.579 178.118 177.584 -0.076 0.000 1.339 109 A CA -0.069 51.918 52.037 -0.083 0.000 0.960 109 A CB -0.026 18.937 19.000 -0.063 0.000 1.152 109 A HN 0.475 nan 8.150 nan 0.000 0.547 110 M N 2.251 121.815 119.600 -0.060 0.000 2.217 110 M HA 0.081 4.561 4.480 -0.000 0.000 0.354 110 M C 0.224 176.494 176.300 -0.050 0.000 1.225 110 M CA -0.292 54.976 55.300 -0.054 0.000 1.137 110 M CB 0.475 33.048 32.600 -0.046 0.000 1.576 110 M HN 0.677 nan 8.290 nan 0.000 0.461 111 D N 4.727 125.098 120.400 -0.048 0.000 2.450 111 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 111 D C -1.834 174.439 176.300 -0.045 0.000 1.162 111 D CA -1.559 52.415 54.000 -0.043 0.000 0.879 111 D CB 1.240 42.017 40.800 -0.039 0.000 1.163 111 D HN 0.268 nan 8.370 nan 0.000 0.472 112 P HA -0.137 nan 4.420 nan 0.000 0.216 112 P C 0.686 177.961 177.300 -0.042 0.000 1.150 112 P CA 0.962 64.038 63.100 -0.040 0.000 0.843 112 P CB 0.312 31.992 31.700 -0.033 0.000 0.787 113 D N -0.962 119.417 120.400 -0.036 0.000 2.144 113 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 113 D C 1.467 177.739 176.300 -0.047 0.000 0.978 113 D CA 1.067 55.047 54.000 -0.033 0.000 0.833 113 D CB -0.620 40.165 40.800 -0.025 0.000 0.961 113 D HN 0.182 nan 8.370 nan 0.000 0.470 114 D N 0.087 120.455 120.400 -0.052 0.000 2.144 114 D HA -0.075 4.564 4.640 -0.000 0.000 0.200 114 D C 2.299 178.540 176.300 -0.098 0.000 0.978 114 D CA 0.275 54.238 54.000 -0.063 0.000 0.833 114 D CB -0.038 40.730 40.800 -0.054 0.000 0.961 114 D HN 0.061 nan 8.370 nan 0.000 0.470 115 V N 0.929 120.784 119.914 -0.098 0.000 2.295 115 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 115 V C 2.572 178.568 176.094 -0.164 0.000 1.049 115 V CA 1.445 63.665 62.300 -0.134 0.000 1.024 115 V CB -0.394 31.369 31.823 -0.101 0.000 0.648 115 V HN 0.130 nan 8.190 nan 0.000 0.447 116 R N 0.564 120.992 120.500 -0.121 0.000 2.096 116 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 116 R C 2.416 178.633 176.300 -0.139 0.000 1.127 116 R CA 1.985 58.008 56.100 -0.129 0.000 0.968 116 R CB -0.247 30.030 30.300 -0.039 0.000 0.861 116 R HN 0.542 nan 8.270 nan 0.000 0.440 117 K N -0.091 120.243 120.400 -0.109 0.000 2.217 117 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 117 K C 1.785 178.302 176.600 -0.139 0.000 1.051 117 K CA 1.255 57.484 56.287 -0.095 0.000 0.952 117 K CB -0.515 31.947 32.500 -0.063 0.000 0.736 117 K HN 0.437 nan 8.250 nan 0.000 0.453 118 A N 0.307 122.992 122.820 -0.225 0.000 2.167 118 A HA 0.311 4.631 4.320 -0.000 0.000 0.214 118 A C 1.006 178.352 177.584 -0.397 0.000 1.151 118 A CA -0.101 51.689 52.037 -0.412 0.000 0.735 118 A CB -0.266 18.300 19.000 -0.723 0.000 0.802 118 A HN 0.510 nan 8.150 nan 0.000 0.467 119 I N 2.034 122.429 120.570 -0.292 0.000 2.533 119 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 119 I C 0.164 176.186 176.117 -0.157 0.000 1.109 119 I CA -0.403 60.747 61.300 -0.251 0.000 1.412 119 I CB 0.479 38.252 38.000 -0.379 0.000 1.396 119 I HN 0.201 nan 8.210 nan 0.000 0.543 120 R N 6.665 127.106 120.500 -0.100 0.000 2.438 120 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 120 R C -2.215 174.120 176.300 0.058 0.000 1.077 120 R CA -1.639 54.416 56.100 -0.075 0.000 1.034 120 R CB -0.142 30.145 30.300 -0.020 0.000 0.993 120 R HN 0.311 nan 8.270 nan 0.000 0.459 121 P HA 0.146 nan 4.420 nan 0.000 0.274 121 P C -0.249 177.219 177.300 0.280 0.000 1.256 121 P CA -0.278 62.948 63.100 0.210 0.000 0.795 121 P CB 0.454 32.305 31.700 0.252 0.000 1.038 122 R N 1.806 122.417 120.500 0.186 0.000 2.309 122 R HA 0.289 4.629 4.340 -0.000 0.000 0.331 122 R C 0.003 176.371 176.300 0.115 0.000 1.116 122 R CA -0.134 56.052 56.100 0.144 0.000 0.970 122 R CB -1.224 29.131 30.300 0.093 0.000 1.024 122 R HN 0.653 nan 8.270 nan 0.000 0.472 123 N N 2.369 121.124 118.700 0.090 0.000 2.367 123 N HA 0.154 4.894 4.740 -0.000 0.000 0.278 123 N C 0.365 175.800 175.510 -0.125 0.000 1.117 123 N CA -0.589 52.409 53.050 -0.086 0.000 0.867 123 N CB 1.940 40.210 38.487 -0.361 0.000 1.649 123 N HN 0.370 nan 8.380 nan 0.000 0.479 124 I N 2.470 122.964 120.570 -0.126 0.000 2.423 124 I HA -0.257 3.912 4.170 -0.000 0.000 0.254 124 I C 1.136 177.124 176.117 -0.215 0.000 1.151 124 I CA 1.541 62.748 61.300 -0.154 0.000 1.421 124 I CB 0.056 37.940 38.000 -0.194 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.431 125 H N -0.483 118.383 119.070 -0.340 0.000 2.502 125 H HA 0.068 4.624 4.556 -0.000 0.000 0.283 125 H C -0.216 175.065 175.328 -0.077 0.000 1.015 125 H CA 0.524 56.395 56.048 -0.294 0.000 1.298 125 H CB -0.078 29.406 29.762 -0.465 0.000 1.411 125 H HN 0.139 nan 8.280 nan 0.000 0.556 126 F N 0.513 120.543 119.950 0.133 0.000 2.425 126 F HA 0.406 4.933 4.527 -0.000 0.000 0.331 126 F C -1.926 173.909 175.800 0.058 0.000 1.085 126 F CA -4.177 53.875 58.000 0.085 0.000 1.028 126 F CB 0.400 39.447 39.000 0.078 0.000 1.177 126 F HN -0.168 nan 8.300 nan 0.000 0.487 127 P HA 0.257 nan 4.420 nan 0.000 0.274 127 P C -0.724 176.662 177.300 0.144 0.000 1.246 127 P CA -0.774 62.416 63.100 0.151 0.000 0.795 127 P CB 0.659 32.427 31.700 0.113 0.000 1.006 128 R N 0.574 121.135 120.500 0.102 0.000 2.265 128 R HA 0.272 4.612 4.340 -0.000 0.000 0.314 128 R C -0.720 175.620 176.300 0.065 0.000 1.053 128 R CA -0.183 55.970 56.100 0.087 0.000 0.931 128 R CB 0.077 30.421 30.300 0.073 0.000 1.024 128 R HN 0.379 nan 8.270 nan 0.000 0.457 129 T N 3.337 117.919 114.554 0.046 0.000 2.738 129 T HA 0.050 4.400 4.350 -0.000 0.000 0.293 129 T C 0.950 175.658 174.700 0.013 0.000 0.913 129 T CA -0.064 62.044 62.100 0.013 0.000 1.103 129 T CB 0.891 69.734 68.868 -0.043 0.000 0.880 129 T HN 0.750 nan 8.240 nan 0.000 0.526 130 S N 2.743 118.455 115.700 0.019 0.000 2.578 130 S HA 0.395 4.865 4.470 -0.000 0.000 0.228 130 S C -0.075 174.517 174.600 -0.013 0.000 1.022 130 S CA -0.553 57.659 58.200 0.020 0.000 0.967 130 S CB 0.061 63.289 63.200 0.047 0.000 0.914 130 S HN 0.425 nan 8.310 nan 0.000 0.515 131 L N 0.747 121.957 121.223 -0.023 0.000 2.505 131 L HA 0.670 5.010 4.340 -0.000 0.000 0.259 131 L C -2.086 174.761 176.870 -0.038 0.000 0.952 131 L CA -0.695 54.110 54.840 -0.058 0.000 0.840 131 L CB 1.988 44.028 42.059 -0.031 0.000 1.358 131 L HN 0.238 nan 8.230 nan 0.000 0.409 132 I N 3.816 124.357 120.570 -0.048 0.000 2.436 132 I HA 0.769 4.939 4.170 -0.000 0.000 0.289 132 I C -0.373 175.756 176.117 0.020 0.000 1.010 132 I CA -0.600 60.686 61.300 -0.024 0.000 1.098 132 I CB 2.007 39.981 38.000 -0.044 0.000 1.266 132 I HN 0.782 nan 8.210 nan 0.000 0.434 133 A N 7.714 130.571 122.820 0.061 0.000 2.330 133 A HA 0.891 5.211 4.320 -0.000 0.000 0.327 133 A C -0.774 176.861 177.584 0.085 0.000 1.155 133 A CA -0.458 51.650 52.037 0.118 0.000 0.803 133 A CB 0.889 20.003 19.000 0.190 0.000 1.208 133 A HN 0.664 nan 8.150 nan 0.000 0.477 134 I N 1.223 121.830 120.570 0.062 0.000 2.498 134 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 134 I C -0.128 176.012 176.117 0.039 0.000 1.032 134 I CA -0.296 61.030 61.300 0.043 0.000 1.073 134 I CB 2.181 40.185 38.000 0.007 0.000 1.251 134 I HN 0.802 nan 8.210 nan 0.000 0.426 135 E N 5.479 125.731 120.200 0.086 0.000 2.109 135 E HA 0.233 4.583 4.350 -0.000 0.000 0.278 135 E C -0.985 175.639 176.600 0.040 0.000 0.954 135 E CA -0.588 55.859 56.400 0.078 0.000 0.779 135 E CB 0.997 30.783 29.700 0.143 0.000 1.093 135 E HN 0.407 nan 8.360 nan 0.000 0.401 136 N N 2.972 121.646 118.700 -0.043 0.000 2.469 136 N HA 0.171 4.911 4.740 -0.000 0.000 0.253 136 N C -1.794 173.676 175.510 -0.067 0.000 0.970 136 N CA 0.215 53.201 53.050 -0.107 0.000 0.940 136 N CB 1.066 39.364 38.487 -0.316 0.000 1.128 136 N HN 0.663 nan 8.380 nan 0.000 0.503 137 T N 0.247 114.792 114.554 -0.014 0.000 1.803 137 T HA -0.169 4.181 4.350 -0.000 0.000 0.628 137 T C -0.922 173.816 174.700 0.064 0.000 0.925 137 T CA -0.530 61.585 62.100 0.024 0.000 3.325 137 T CB -2.019 66.864 68.868 0.024 0.000 1.965 137 T HN 0.667 nan 8.240 nan 0.000 0.470 138 H N 4.095 123.164 119.070 -0.003 0.000 2.668 138 H HA 0.342 4.898 4.556 -0.000 0.000 0.303 138 H C 1.144 176.493 175.328 0.034 0.000 1.074 138 H CA 0.270 56.333 56.048 0.025 0.000 1.406 138 H CB 1.454 31.226 29.762 0.017 0.000 1.442 138 H HN 0.702 nan 8.280 nan 0.000 0.482 139 N N 4.664 123.244 118.700 -0.201 0.000 2.028 139 N HA -0.162 4.578 4.740 -0.000 0.000 0.194 139 N C 1.570 177.045 175.510 -0.058 0.000 1.050 139 N CA 1.546 54.542 53.050 -0.091 0.000 0.848 139 N CB 0.026 38.487 38.487 -0.042 0.000 1.038 139 N HN 0.636 nan 8.380 nan 0.000 0.423 140 R N -0.310 120.105 120.500 -0.141 0.000 2.200 140 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 140 R C 1.889 178.249 176.300 0.101 0.000 1.127 140 R CA 1.401 57.493 56.100 -0.013 0.000 0.989 140 R CB -0.424 29.842 30.300 -0.058 0.000 0.869 140 R HN 0.466 nan 8.270 nan 0.000 0.459 141 S N -0.970 114.902 115.700 0.286 0.000 2.603 141 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 141 S C 1.146 175.802 174.600 0.093 0.000 0.967 141 S CA 0.298 58.613 58.200 0.192 0.000 0.920 141 S CB 0.839 64.147 63.200 0.181 0.000 0.773 141 S HN 0.472 nan 8.310 nan 0.000 0.529 142 G N 0.222 109.068 108.800 0.077 0.000 2.181 142 G HA2 0.285 4.245 3.960 -0.000 0.000 0.152 142 G HA3 0.285 4.245 3.960 -0.000 0.000 0.152 142 G C 0.715 175.630 174.900 0.024 0.000 1.026 142 G CA -0.153 44.966 45.100 0.032 0.000 0.699 142 G HN 1.684 nan 8.290 nan 0.000 0.497 143 G N -0.763 108.061 108.800 0.040 0.000 2.272 143 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 143 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 143 G C 0.462 175.371 174.900 0.016 0.000 1.067 143 G CA 0.701 45.815 45.100 0.023 0.000 0.902 143 G HN 0.832 nan 8.290 nan 0.000 0.500 144 R N -0.796 119.736 120.500 0.052 0.000 2.539 144 R HA 0.459 4.799 4.340 -0.000 0.000 0.275 144 R C 0.477 176.793 176.300 0.027 0.000 1.077 144 R CA -0.638 55.479 56.100 0.028 0.000 1.097 144 R CB 1.064 31.379 30.300 0.026 0.000 1.018 144 R HN 0.176 nan 8.270 nan 0.000 0.483 145 V N 3.148 123.066 119.914 0.008 0.000 2.406 145 V HA 0.130 4.250 4.120 -0.000 0.000 0.272 145 V C 0.462 176.561 176.094 0.010 0.000 1.043 145 V CA -0.740 61.567 62.300 0.011 0.000 0.915 145 V CB 1.538 33.381 31.823 0.033 0.000 0.988 145 V HN 0.373 nan 8.190 nan 0.000 0.466 146 V N 8.235 128.144 119.914 -0.008 0.000 2.508 146 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 146 V C -1.941 174.180 176.094 0.044 0.000 1.041 146 V CA -1.397 60.899 62.300 -0.007 0.000 1.016 146 V CB 0.995 32.799 31.823 -0.032 0.000 0.984 146 V HN 0.781 nan 8.190 nan 0.000 0.478 147 P HA 0.020 nan 4.420 nan 0.000 0.266 147 P C 0.654 178.006 177.300 0.088 0.000 1.195 147 P CA -0.269 62.866 63.100 0.059 0.000 0.768 147 P CB 0.599 32.306 31.700 0.012 0.000 0.838 148 L N 4.228 125.515 121.223 0.107 0.000 2.079 148 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 148 L C 2.416 179.251 176.870 -0.058 0.000 1.081 148 L CA 2.666 57.548 54.840 0.071 0.000 0.752 148 L CB -1.651 40.380 42.059 -0.047 0.000 0.896 148 L HN 0.478 nan 8.230 nan 0.000 0.433 149 E N -0.366 119.794 120.200 -0.067 0.000 2.160 149 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 149 E C 1.955 178.500 176.600 -0.092 0.000 0.991 149 E CA 1.414 57.752 56.400 -0.102 0.000 0.810 149 E CB -1.349 28.310 29.700 -0.069 0.000 0.742 149 E HN 0.764 nan 8.360 nan 0.000 0.466 150 N N -0.226 118.442 118.700 -0.052 0.000 2.106 150 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 150 N C 1.774 177.255 175.510 -0.048 0.000 1.029 150 N CA 1.541 54.564 53.050 -0.044 0.000 0.848 150 N CB -0.191 38.280 38.487 -0.027 0.000 1.007 150 N HN 0.463 nan 8.380 nan 0.000 0.423 151 I N 0.303 120.854 120.570 -0.032 0.000 2.286 151 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 151 I C 2.111 178.177 176.117 -0.084 0.000 1.115 151 I CA 1.019 62.311 61.300 -0.013 0.000 1.392 151 I CB -0.175 37.868 38.000 0.072 0.000 1.065 151 I HN 0.180 nan 8.210 nan 0.000 0.418 152 K N 0.791 121.039 120.400 -0.253 0.000 2.057 152 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 152 K C 2.438 178.922 176.600 -0.194 0.000 1.049 152 K CA 1.816 57.819 56.287 -0.473 0.000 0.931 152 K CB -0.359 31.731 32.500 -0.684 0.000 0.714 152 K HN 0.427 nan 8.250 nan 0.000 0.440 153 E N 1.474 121.598 120.200 -0.127 0.000 2.106 153 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 153 E C 1.810 178.391 176.600 -0.031 0.000 0.984 153 E CA 1.253 57.613 56.400 -0.065 0.000 0.806 153 E CB -0.759 28.908 29.700 -0.056 0.000 0.750 153 E HN 0.323 nan 8.360 nan 0.000 0.458 154 I N 0.025 120.577 120.570 -0.030 0.000 2.394 154 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 154 I C 2.818 178.944 176.117 0.014 0.000 1.136 154 I CA 0.985 62.278 61.300 -0.012 0.000 1.425 154 I CB -0.214 37.776 38.000 -0.017 0.000 1.079 154 I HN 0.552 nan 8.210 nan 0.000 0.425 155 C N 0.818 120.138 119.300 0.034 0.000 2.429 155 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 155 C C 3.025 178.062 174.990 0.079 0.000 1.262 155 C CA 1.894 60.963 59.018 0.084 0.000 1.733 155 C CB -0.969 26.888 27.740 0.196 0.000 2.010 155 C HN 0.471 nan 8.230 nan 0.000 0.483 156 T N 1.189 115.781 114.554 0.062 0.000 2.746 156 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 156 T C 1.636 176.374 174.700 0.062 0.000 1.039 156 T CA 1.935 64.069 62.100 0.058 0.000 1.142 156 T CB -0.296 68.594 68.868 0.035 0.000 0.866 156 T HN 0.590 nan 8.240 nan 0.000 0.444 157 I N 1.288 121.896 120.570 0.064 0.000 2.179 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 157 I C 2.914 179.133 176.117 0.171 0.000 1.088 157 I CA 1.174 62.544 61.300 0.117 0.000 1.357 157 I CB -0.495 37.541 38.000 0.060 0.000 1.051 157 I HN 0.195 nan 8.210 nan 0.000 0.409 158 A N 1.078 123.950 122.820 0.086 0.000 1.883 158 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 158 A C 2.621 180.259 177.584 0.089 0.000 1.186 158 A CA 2.760 54.840 52.037 0.071 0.000 0.624 158 A CB -1.008 18.006 19.000 0.023 0.000 0.822 158 A HN 0.391 nan 8.150 nan 0.000 0.444 159 K N -1.123 119.319 120.400 0.069 0.000 2.097 159 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 159 K C 2.120 178.742 176.600 0.035 0.000 1.049 159 K CA 2.353 58.669 56.287 0.049 0.000 0.933 159 K CB -1.714 30.813 32.500 0.044 0.000 0.717 159 K HN 0.845 nan 8.250 nan 0.000 0.442 160 E N 0.621 120.840 120.200 0.031 0.000 2.153 160 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 160 E C 1.852 178.353 176.600 -0.166 0.000 0.988 160 E CA 1.394 57.752 56.400 -0.070 0.000 0.811 160 E CB -0.663 28.975 29.700 -0.103 0.000 0.746 160 E HN 0.905 nan 8.360 nan 0.000 0.466 161 H N -1.521 117.550 119.070 0.001 0.000 2.551 161 H HA 0.356 4.912 4.556 -0.000 0.000 0.271 161 H C 1.473 176.804 175.328 0.005 0.000 0.984 161 H CA 0.340 56.389 56.048 0.002 0.000 1.164 161 H CB 0.931 30.690 29.762 -0.004 0.000 1.437 161 H HN 0.559 nan 8.280 nan 0.000 0.550 162 G N 1.955 110.811 108.800 0.093 0.000 2.246 162 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 162 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 162 G C 0.036 174.970 174.900 0.057 0.000 1.055 162 G CA 0.185 45.321 45.100 0.060 0.000 0.851 162 G HN 0.321 nan 8.290 nan 0.000 0.500 163 I N 0.180 120.783 120.570 0.054 0.000 2.460 163 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 163 I C 0.292 176.387 176.117 -0.037 0.000 0.989 163 I CA -1.131 60.175 61.300 0.010 0.000 1.173 163 I CB 1.202 39.202 38.000 -0.001 0.000 1.338 163 I HN 0.015 nan 8.210 nan 0.000 0.456 164 N N 3.931 122.570 118.700 -0.103 0.000 2.513 164 N HA 0.370 5.110 4.740 -0.000 0.000 0.274 164 N C -0.883 174.487 175.510 -0.234 0.000 1.189 164 N CA -0.238 52.673 53.050 -0.231 0.000 0.975 164 N CB 2.073 40.254 38.487 -0.510 0.000 1.157 164 N HN 0.170 nan 8.380 nan 0.000 0.465 165 V N 1.473 121.257 119.914 -0.216 0.000 2.531 165 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 165 V C -0.277 175.773 176.094 -0.073 0.000 1.034 165 V CA -0.707 61.529 62.300 -0.108 0.000 0.865 165 V CB 1.671 33.474 31.823 -0.033 0.000 0.995 165 V HN 0.638 nan 8.190 nan 0.000 0.424 166 H N 5.535 124.543 119.070 -0.104 0.000 2.529 166 H HA 0.576 5.132 4.556 -0.000 0.000 0.348 166 H C -1.377 173.966 175.328 0.025 0.000 1.079 166 H CA -0.712 55.328 56.048 -0.013 0.000 1.198 166 H CB 1.808 31.608 29.762 0.063 0.000 1.521 166 H HN 0.549 nan 8.280 nan 0.000 0.514 167 I N 4.430 124.714 120.570 -0.477 0.000 2.321 167 I HA -0.011 4.159 4.170 -0.000 0.000 0.291 167 I C 0.119 175.946 176.117 -0.484 0.000 0.998 167 I CA -0.557 60.547 61.300 -0.325 0.000 1.227 167 I CB 1.257 39.162 38.000 -0.159 0.000 1.368 167 I HN 0.538 nan 8.210 nan 0.000 0.466 168 D N 6.363 126.639 120.400 -0.206 0.000 2.435 168 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 168 D C 0.720 176.990 176.300 -0.051 0.000 1.215 168 D CA -0.152 53.812 54.000 -0.060 0.000 0.947 168 D CB 1.003 41.854 40.800 0.086 0.000 1.048 168 D HN 0.706 nan 8.370 nan 0.000 0.512 169 G N 2.593 111.365 108.800 -0.045 0.000 3.949 169 G HA2 0.336 4.296 3.960 -0.000 0.000 0.295 169 G HA3 0.336 4.296 3.960 -0.000 0.000 0.295 169 G C 1.266 176.221 174.900 0.092 0.000 1.286 169 G CA 0.210 45.314 45.100 0.006 0.000 1.171 169 G HN 0.525 nan 8.290 nan 0.000 0.586 170 A N 1.202 124.053 122.820 0.052 0.000 1.927 170 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 170 A C 2.017 179.677 177.584 0.126 0.000 1.185 170 A CA 1.001 53.075 52.037 0.061 0.000 0.639 170 A CB -0.089 18.887 19.000 -0.038 0.000 0.820 170 A HN 0.390 nan 8.150 nan 0.000 0.451 171 R N -1.302 119.255 120.500 0.095 0.000 2.816 171 R HA 0.406 4.746 4.340 -0.000 0.000 0.382 171 R C 0.785 177.148 176.300 0.105 0.000 1.140 171 R CA -0.141 56.038 56.100 0.131 0.000 1.050 171 R CB -0.018 30.339 30.300 0.095 0.000 1.396 171 R HN 0.568 nan 8.270 nan 0.000 0.583 172 I N 0.029 120.644 120.570 0.074 0.000 2.394 172 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 172 I C 1.056 177.110 176.117 -0.105 0.000 1.136 172 I CA 1.466 62.719 61.300 -0.079 0.000 1.425 172 I CB 0.129 38.060 38.000 -0.115 0.000 1.079 172 I HN 0.180 nan 8.210 nan 0.000 0.425 173 F N 0.912 120.928 119.950 0.110 0.000 2.325 173 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 173 F C 2.076 177.943 175.800 0.111 0.000 1.090 173 F CA 1.375 59.423 58.000 0.080 0.000 1.392 173 F CB -0.786 38.247 39.000 0.056 0.000 1.053 173 F HN 0.130 nan 8.300 nan 0.000 0.521 174 N N 0.088 118.964 118.700 0.293 0.000 2.188 174 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 174 N C 1.997 177.679 175.510 0.287 0.000 1.018 174 N CA 1.198 54.454 53.050 0.343 0.000 0.858 174 N CB -0.371 38.315 38.487 0.331 0.000 0.989 174 N HN 0.214 nan 8.380 nan 0.000 0.426 175 A N -0.033 122.881 122.820 0.156 0.000 1.902 175 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 175 A C 2.281 179.997 177.584 0.220 0.000 1.181 175 A CA 1.787 53.896 52.037 0.119 0.000 0.623 175 A CB -1.006 17.968 19.000 -0.043 0.000 0.818 175 A HN 0.290 nan 8.150 nan 0.000 0.443 176 S N -0.531 115.307 115.700 0.229 0.000 2.368 176 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 176 S C 1.908 176.600 174.600 0.153 0.000 1.030 176 S CA 1.420 59.744 58.200 0.207 0.000 0.999 176 S CB -0.403 62.857 63.200 0.101 0.000 0.844 176 S HN 0.383 nan 8.310 nan 0.000 0.459 177 I N 1.876 122.555 120.570 0.182 0.000 2.286 177 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 177 I C 2.738 178.962 176.117 0.178 0.000 1.115 177 I CA 1.357 62.744 61.300 0.146 0.000 1.392 177 I CB -1.756 36.294 38.000 0.085 0.000 1.065 177 I HN 0.382 nan 8.210 nan 0.000 0.418 178 A N 0.657 123.628 122.820 0.250 0.000 1.929 178 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 178 A C 2.479 180.131 177.584 0.113 0.000 1.176 178 A CA 1.865 54.016 52.037 0.190 0.000 0.628 178 A CB -0.515 18.553 19.000 0.113 0.000 0.816 178 A HN 0.527 nan 8.150 nan 0.000 0.444 179 S N -2.499 113.270 115.700 0.116 0.000 2.470 179 S HA 0.377 4.847 4.470 -0.000 0.000 0.222 179 S C 1.542 176.163 174.600 0.035 0.000 1.024 179 S CA 1.231 59.479 58.200 0.080 0.000 0.931 179 S CB -0.064 63.211 63.200 0.126 0.000 0.791 179 S HN 1.885 nan 8.310 nan 0.000 0.513 180 G N 0.448 109.267 108.800 0.032 0.000 2.176 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 180 G C -0.002 174.859 174.900 -0.065 0.000 0.979 180 G CA 0.028 45.124 45.100 -0.007 0.000 0.641 180 G HN 0.748 nan 8.290 nan 0.000 0.530 181 V N 2.426 122.270 119.914 -0.117 0.000 2.408 181 V HA 0.400 4.520 4.120 -0.000 0.000 0.267 181 V C -1.421 174.486 176.094 -0.312 0.000 1.047 181 V CA -1.434 60.681 62.300 -0.308 0.000 0.937 181 V CB 1.327 32.749 31.823 -0.669 0.000 0.999 181 V HN 0.113 nan 8.190 nan 0.000 0.472 182 P HA 0.027 nan 4.420 nan 0.000 0.269 182 P C 1.079 178.215 177.300 -0.275 0.000 1.209 182 P CA -0.077 62.898 63.100 -0.207 0.000 0.776 182 P CB 0.622 32.223 31.700 -0.165 0.000 0.876 183 V N 1.897 121.618 119.914 -0.323 0.000 2.594 183 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 183 V C 1.735 177.622 176.094 -0.345 0.000 1.069 183 V CA 2.030 64.078 62.300 -0.420 0.000 1.082 183 V CB -1.567 29.541 31.823 -1.193 0.000 0.680 183 V HN 0.584 nan 8.190 nan 0.000 0.469 184 K N -0.085 120.116 120.400 -0.332 0.000 2.283 184 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 184 K C 1.845 178.390 176.600 -0.091 0.000 1.048 184 K CA 1.473 57.660 56.287 -0.167 0.000 0.948 184 K CB -0.258 32.162 32.500 -0.133 0.000 0.742 184 K HN 0.423 nan 8.250 nan 0.000 0.458 185 E N 0.578 120.701 120.200 -0.130 0.000 2.112 185 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 185 E C 1.820 178.441 176.600 0.035 0.000 0.979 185 E CA 0.992 57.338 56.400 -0.090 0.000 0.814 185 E CB -0.299 29.306 29.700 -0.159 0.000 0.762 185 E HN 0.397 nan 8.360 nan 0.000 0.460 186 Y N 1.146 121.468 120.300 0.036 0.000 2.145 186 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 186 Y C 2.414 178.376 175.900 0.102 0.000 1.145 186 Y CA 1.108 59.257 58.100 0.081 0.000 1.148 186 Y CB -0.854 37.614 38.460 0.013 0.000 0.981 186 Y HN 0.025 nan 8.280 nan 0.000 0.507 187 A N -0.106 122.859 122.820 0.243 0.000 2.015 187 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 187 A C 2.551 180.177 177.584 0.070 0.000 1.163 187 A CA 1.464 53.612 52.037 0.185 0.000 0.646 187 A CB -1.406 17.761 19.000 0.279 0.000 0.806 187 A HN 0.470 nan 8.150 nan 0.000 0.448 188 G N -1.955 106.829 108.800 -0.026 0.000 2.470 188 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 188 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 188 G C 0.932 175.608 174.900 -0.374 0.000 1.121 188 G CA 0.857 45.815 45.100 -0.236 0.000 0.766 188 G HN 0.586 nan 8.290 nan 0.000 0.553 189 Y N 0.608 120.932 120.300 0.040 0.000 2.625 189 Y HA 0.638 5.188 4.550 -0.000 0.000 0.285 189 Y C 0.950 176.863 175.900 0.023 0.000 1.168 189 Y CA -0.379 57.739 58.100 0.030 0.000 1.250 189 Y CB 0.182 38.664 38.460 0.036 0.000 1.130 189 Y HN 0.290 nan 8.280 nan 0.000 0.526 190 A N -0.874 121.999 122.820 0.089 0.000 2.556 190 A HA 0.465 4.785 4.320 -0.000 0.000 0.294 190 A C 0.099 177.683 177.584 -0.001 0.000 1.091 190 A CA -0.617 51.447 52.037 0.044 0.000 0.704 190 A CB 1.175 20.201 19.000 0.043 0.000 1.300 190 A HN 0.151 nan 8.150 nan 0.000 0.406 191 D N 0.159 120.534 120.400 -0.042 0.000 2.216 191 D HA 0.066 4.706 4.640 -0.000 0.000 0.208 191 D C 0.685 176.910 176.300 -0.125 0.000 0.960 191 D CA 1.895 55.848 54.000 -0.078 0.000 0.861 191 D CB 0.337 41.068 40.800 -0.115 0.000 0.985 191 D HN 0.647 nan 8.370 nan 0.000 0.493 192 S N -0.413 115.241 115.700 -0.077 0.000 2.588 192 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 192 S C -0.866 173.739 174.600 0.009 0.000 1.130 192 S CA -0.801 57.377 58.200 -0.037 0.000 0.855 192 S CB 2.774 65.882 63.200 -0.155 0.000 1.116 192 S HN -0.143 nan 8.310 nan 0.000 0.472 193 V N 2.535 122.456 119.914 0.013 0.000 2.808 193 V HA 0.636 4.756 4.120 -0.000 0.000 0.308 193 V C -0.879 175.194 176.094 -0.035 0.000 1.099 193 V CA -0.598 61.631 62.300 -0.118 0.000 0.920 193 V CB 2.058 33.849 31.823 -0.053 0.000 1.014 193 V HN 1.015 nan 8.190 nan 0.000 0.425 194 M N 6.359 125.931 119.600 -0.046 0.000 2.294 194 M HA 0.695 5.175 4.480 -0.000 0.000 0.335 194 M C -1.719 174.617 176.300 0.060 0.000 1.079 194 M CA -0.601 54.721 55.300 0.037 0.000 0.982 194 M CB 1.348 34.040 32.600 0.153 0.000 1.651 194 M HN 0.723 nan 8.290 nan 0.000 0.437 195 F N 2.809 122.710 119.950 -0.083 0.000 2.588 195 F HA 0.743 5.270 4.527 -0.000 0.000 0.310 195 F C -1.442 174.395 175.800 0.061 0.000 1.082 195 F CA -1.086 56.922 58.000 0.013 0.000 0.929 195 F CB 0.635 39.694 39.000 0.097 0.000 1.254 195 F HN 0.460 nan 8.300 nan 0.000 0.455 196 C N 3.463 122.873 119.300 0.184 0.000 2.405 196 C HA 0.500 4.960 4.460 -0.000 0.000 0.365 196 C C 1.429 176.536 174.990 0.196 0.000 1.233 196 C CA -0.404 58.652 59.018 0.064 0.000 2.230 196 C CB 0.873 28.644 27.740 0.051 0.000 2.443 196 C HN 1.008 nan 8.230 nan 0.000 0.556 197 L N 1.956 123.233 121.223 0.091 0.000 2.575 197 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 197 L C 1.478 178.407 176.870 0.099 0.000 1.075 197 L CA 0.378 55.308 54.840 0.150 0.000 0.867 197 L CB -0.297 41.848 42.059 0.143 0.000 1.097 197 L HN 0.801 nan 8.230 nan 0.000 0.485 201 L N 0.918 122.187 121.223 0.077 0.000 2.610 201 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 201 L C 1.548 178.439 176.870 0.036 0.000 1.149 201 L CA 0.400 55.264 54.840 0.041 0.000 0.872 201 L CB -0.225 41.863 42.059 0.048 0.000 0.992 201 L HN 0.384 nan 8.230 nan 0.000 0.447 202 C N -0.244 119.081 119.300 0.041 0.000 4.497 202 C HA -0.187 4.273 4.460 -0.000 0.000 0.268 202 C C 1.443 176.451 174.990 0.029 0.000 1.343 202 C CA -0.169 58.868 59.018 0.031 0.000 1.742 202 C CB -2.771 24.987 27.740 0.030 0.000 1.450 202 C HN 0.616 nan 8.230 nan 0.000 0.733 203 A N 1.426 124.271 122.820 0.041 0.000 2.351 203 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 203 A C -0.011 177.597 177.584 0.040 0.000 1.087 203 A CA -0.220 51.845 52.037 0.046 0.000 0.798 203 A CB 0.432 19.476 19.000 0.073 0.000 1.033 203 A HN 0.355 nan 8.150 nan 0.000 0.488 204 P HA 0.030 nan 4.420 nan 0.000 0.220 204 P C -0.042 177.282 177.300 0.040 0.000 1.152 204 P CA 0.965 64.083 63.100 0.030 0.000 0.812 204 P CB 0.126 31.843 31.700 0.027 0.000 0.792 205 V N -1.339 118.619 119.914 0.073 0.000 2.851 205 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 205 V C -0.019 176.159 176.094 0.139 0.000 1.129 205 V CA -0.073 62.278 62.300 0.084 0.000 0.932 205 V CB 1.318 33.203 31.823 0.103 0.000 1.024 205 V HN 0.471 nan 8.190 nan 0.000 0.426 206 G N 3.232 112.036 108.800 0.006 0.000 2.619 206 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 206 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 206 G C -0.673 174.132 174.900 -0.158 0.000 1.256 206 G CA -0.124 44.887 45.100 -0.150 0.000 0.826 206 G HN 1.080 nan 8.290 nan 0.000 0.619 207 S N -1.851 113.627 115.700 -0.369 0.000 2.671 207 S HA 0.877 5.347 4.470 -0.000 0.000 0.277 207 S C -0.612 173.707 174.600 -0.469 0.000 1.165 207 S CA -0.324 57.655 58.200 -0.368 0.000 0.822 207 S CB 2.278 65.302 63.200 -0.294 0.000 1.150 207 S HN 1.522 nan 8.310 nan 0.000 0.479 208 V N 1.255 120.768 119.914 -0.668 0.000 2.841 208 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 208 V C -1.038 174.824 176.094 -0.386 0.000 1.090 208 V CA -0.672 61.322 62.300 -0.509 0.000 0.930 208 V CB 1.979 33.473 31.823 -0.548 0.000 1.014 208 V HN 0.666 nan 8.190 nan 0.000 0.425 209 V N 4.209 124.041 119.914 -0.137 0.000 2.459 209 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 209 V C -0.226 175.915 176.094 0.079 0.000 1.029 209 V CA -0.549 61.758 62.300 0.012 0.000 0.874 209 V CB 1.883 33.753 31.823 0.077 0.000 0.985 209 V HN 0.778 nan 8.190 nan 0.000 0.438 210 V N 1.888 121.863 119.914 0.101 0.000 2.715 210 V HA 1.150 5.270 4.120 -0.000 0.000 0.310 210 V C 0.155 176.370 176.094 0.201 0.000 1.054 210 V CA 0.150 62.527 62.300 0.128 0.000 0.928 210 V CB 1.289 33.136 31.823 0.041 0.000 1.007 210 V HN 1.227 nan 8.190 nan 0.000 0.437 211 G N 1.692 110.626 108.800 0.223 0.000 2.335 211 G HA2 0.364 4.324 3.960 -0.000 0.000 0.291 211 G HA3 0.364 4.324 3.960 -0.000 0.000 0.291 211 G C -1.861 173.169 174.900 0.216 0.000 1.261 211 G CA -0.627 44.596 45.100 0.206 0.000 0.871 211 G HN 0.728 nan 8.290 nan 0.000 0.491 212 D N 0.220 120.745 120.400 0.208 0.000 2.357 212 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 212 D C 1.909 178.328 176.300 0.198 0.000 1.153 212 D CA -0.233 53.871 54.000 0.173 0.000 0.918 212 D CB 1.305 42.188 40.800 0.139 0.000 1.181 212 D HN 0.649 nan 8.370 nan 0.000 0.435 213 R N 1.107 121.682 120.500 0.126 0.000 2.096 213 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 213 R C 0.603 176.949 176.300 0.078 0.000 1.139 213 R CA 1.373 57.527 56.100 0.090 0.000 0.952 213 R CB -0.306 30.032 30.300 0.064 0.000 0.854 213 R HN 0.270 nan 8.270 nan 0.000 0.436 214 D N 0.303 120.758 120.400 0.092 0.000 2.097 214 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 214 D C 1.677 178.019 176.300 0.071 0.000 0.989 214 D CA 1.199 55.242 54.000 0.071 0.000 0.827 214 D CB -0.406 40.443 40.800 0.081 0.000 0.966 214 D HN 0.248 nan 8.370 nan 0.000 0.456 215 F N 1.532 121.477 119.950 -0.009 0.000 2.095 215 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 215 F C 2.014 177.774 175.800 -0.067 0.000 1.104 215 F CA 1.141 59.109 58.000 -0.053 0.000 1.232 215 F CB -0.173 38.798 39.000 -0.047 0.000 0.987 215 F HN -0.143 nan 8.300 nan 0.000 0.475 216 I N 0.820 121.273 120.570 -0.194 0.000 2.361 216 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 216 I C 2.410 178.381 176.117 -0.242 0.000 1.133 216 I CA 1.579 62.708 61.300 -0.285 0.000 1.413 216 I CB -1.452 36.535 38.000 -0.022 0.000 1.073 216 I HN 0.399 nan 8.210 nan 0.000 0.424 217 E N 1.103 121.217 120.200 -0.142 0.000 2.077 217 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 217 E C 2.359 178.868 176.600 -0.153 0.000 0.989 217 E CA 1.063 57.398 56.400 -0.109 0.000 0.800 217 E CB 0.092 29.759 29.700 -0.055 0.000 0.746 217 E HN 0.384 nan 8.360 nan 0.000 0.452 218 R N -0.141 120.241 120.500 -0.198 0.000 2.092 218 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 218 R C 2.382 178.516 176.300 -0.276 0.000 1.119 218 R CA 0.971 56.950 56.100 -0.201 0.000 0.970 218 R CB -0.225 29.968 30.300 -0.177 0.000 0.864 218 R HN 0.160 nan 8.270 nan 0.000 0.440 219 A N 1.104 123.651 122.820 -0.454 0.000 1.969 219 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 219 A C 2.118 179.545 177.584 -0.261 0.000 1.169 219 A CA 1.082 52.851 52.037 -0.446 0.000 0.635 219 A CB -0.376 18.206 19.000 -0.696 0.000 0.810 219 A HN 0.197 nan 8.150 nan 0.000 0.445 220 R N -0.216 120.156 120.500 -0.215 0.000 2.092 220 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 220 R C 2.209 178.440 176.300 -0.115 0.000 1.119 220 R CA 1.723 57.741 56.100 -0.136 0.000 0.970 220 R CB -0.204 30.034 30.300 -0.103 0.000 0.864 220 R HN 0.517 nan 8.270 nan 0.000 0.440 221 K N -0.236 120.093 120.400 -0.118 0.000 2.103 221 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 221 K C 1.847 178.391 176.600 -0.094 0.000 1.052 221 K CA 1.150 57.380 56.287 -0.095 0.000 0.945 221 K CB -0.047 32.402 32.500 -0.085 0.000 0.722 221 K HN 0.222 nan 8.250 nan 0.000 0.443 222 A N 1.514 124.265 122.820 -0.115 0.000 1.933 222 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 222 A C 2.113 179.640 177.584 -0.094 0.000 1.175 222 A CA 1.439 53.414 52.037 -0.103 0.000 0.628 222 A CB -0.542 18.382 19.000 -0.126 0.000 0.814 222 A HN 0.364 nan 8.150 nan 0.000 0.444 223 R N -0.434 120.002 120.500 -0.106 0.000 2.096 223 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 223 R C 2.131 178.387 176.300 -0.073 0.000 1.127 223 R CA 1.950 57.995 56.100 -0.093 0.000 0.968 223 R CB -0.180 30.061 30.300 -0.098 0.000 0.861 223 R HN 0.364 nan 8.270 nan 0.000 0.440 224 K N 0.684 121.041 120.400 -0.071 0.000 2.026 224 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 224 K C 2.070 178.638 176.600 -0.054 0.000 1.048 224 K CA 1.802 58.053 56.287 -0.061 0.000 0.929 224 K CB -0.272 32.189 32.500 -0.066 0.000 0.713 224 K HN 0.167 nan 8.250 nan 0.000 0.439 225 M N -0.019 119.548 119.600 -0.056 0.000 2.117 225 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 225 M C 1.495 177.768 176.300 -0.044 0.000 1.065 225 M CA 1.605 56.877 55.300 -0.048 0.000 1.114 225 M CB -0.051 32.520 32.600 -0.048 0.000 1.361 225 M HN 0.172 nan 8.290 nan 0.000 0.408 226 L N -0.620 120.573 121.223 -0.050 0.000 2.291 226 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 226 L C 1.433 178.279 176.870 -0.041 0.000 1.120 226 L CA 0.842 55.655 54.840 -0.046 0.000 0.799 226 L CB -0.594 41.434 42.059 -0.053 0.000 0.925 226 L HN 0.732 nan 8.230 nan 0.000 0.446 227 G N -0.688 108.087 108.800 -0.042 0.000 2.138 227 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 227 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 227 G C 0.705 175.584 174.900 -0.035 0.000 0.998 227 G CA -0.090 44.989 45.100 -0.034 0.000 0.668 227 G HN 0.424 nan 8.290 nan 0.000 0.516 228 G N 0.144 108.915 108.800 -0.047 0.000 3.042 228 G HA2 0.469 4.429 3.960 -0.000 0.000 0.212 228 G HA3 0.469 4.429 3.960 -0.000 0.000 0.212 228 G C 0.915 175.799 174.900 -0.027 0.000 1.166 228 G CA 0.851 45.920 45.100 -0.052 0.000 0.767 228 G HN 1.290 nan 8.290 nan 0.000 0.546 229 G N 1.088 109.874 108.800 -0.024 0.000 2.621 229 G HA2 0.466 4.426 3.960 -0.000 0.000 0.306 229 G HA3 0.466 4.426 3.960 -0.000 0.000 0.306 229 G C 0.190 175.094 174.900 0.008 0.000 0.893 229 G CA -0.421 44.672 45.100 -0.012 0.000 1.486 229 G HN 0.230 nan 8.290 nan 0.000 0.477 230 M N 1.244 120.867 119.600 0.038 0.000 2.369 230 M HA 0.486 4.965 4.480 -0.000 0.000 0.291 230 M C 1.196 177.526 176.300 0.050 0.000 1.178 230 M CA -0.949 54.380 55.300 0.050 0.000 0.996 230 M CB 1.151 33.801 32.600 0.083 0.000 1.472 230 M HN 0.260 nan 8.290 nan 0.000 0.496 231 R N 0.576 121.106 120.500 0.050 0.000 1.799 231 R HA 0.145 4.485 4.340 -0.000 0.000 0.150 231 R C 0.526 176.853 176.300 0.045 0.000 1.953 231 R CA 0.655 56.788 56.100 0.055 0.000 1.598 231 R CB -0.834 29.498 30.300 0.053 0.000 1.119 231 R HN 0.508 nan 8.270 nan 0.000 0.479 232 Q N 1.422 121.241 119.800 0.031 0.000 3.179 232 Q HA 0.279 4.619 4.340 -0.000 0.000 0.328 232 Q C 0.442 176.441 176.000 -0.002 0.000 1.336 232 Q CA 0.055 55.865 55.803 0.012 0.000 0.939 232 Q CB 0.261 29.003 28.738 0.007 0.000 1.658 232 Q HN 0.429 nan 8.270 nan 0.000 0.486 233 A N -0.001 122.818 122.820 -0.002 0.000 2.248 233 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 233 A C 1.982 179.486 177.584 -0.132 0.000 1.174 233 A CA 0.941 52.961 52.037 -0.028 0.000 0.750 233 A CB -0.333 18.686 19.000 0.032 0.000 0.780 233 A HN 0.606 nan 8.150 nan 0.000 0.478 234 G N -0.347 108.391 108.800 -0.103 0.000 2.462 234 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 234 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 234 G C 1.387 176.222 174.900 -0.109 0.000 1.121 234 G CA 1.190 46.217 45.100 -0.123 0.000 0.758 234 G HN 0.328 nan 8.290 nan 0.000 0.559 235 V N 0.852 120.723 119.914 -0.073 0.000 2.343 235 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 235 V C 2.869 178.925 176.094 -0.063 0.000 1.051 235 V CA 1.537 63.807 62.300 -0.050 0.000 1.036 235 V CB -0.400 31.409 31.823 -0.023 0.000 0.654 235 V HN 0.377 nan 8.190 nan 0.000 0.451 236 L N 0.055 121.227 121.223 -0.084 0.000 2.072 236 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 236 L C 2.733 179.490 176.870 -0.188 0.000 1.079 236 L CA 1.346 56.139 54.840 -0.078 0.000 0.752 236 L CB -0.844 41.222 42.059 0.012 0.000 0.906 236 L HN 0.334 nan 8.230 nan 0.000 0.436 237 A N 0.300 122.903 122.820 -0.361 0.000 2.019 237 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 237 A C 2.542 180.027 177.584 -0.165 0.000 1.164 237 A CA 1.594 53.404 52.037 -0.379 0.000 0.644 237 A CB -0.557 18.189 19.000 -0.424 0.000 0.805 237 A HN 0.399 nan 8.150 nan 0.000 0.449 238 A N -0.050 122.701 122.820 -0.114 0.000 1.902 238 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 238 A C 2.476 180.037 177.584 -0.038 0.000 1.181 238 A CA 2.085 54.085 52.037 -0.062 0.000 0.623 238 A CB -0.940 18.032 19.000 -0.047 0.000 0.818 238 A HN 1.062 nan 8.150 nan 0.000 0.443 239 A N -0.699 122.101 122.820 -0.033 0.000 1.968 239 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 239 A C 2.338 179.926 177.584 0.007 0.000 1.169 239 A CA 1.637 53.670 52.037 -0.007 0.000 0.638 239 A CB -1.180 17.822 19.000 0.004 0.000 0.812 239 A HN 0.694 nan 8.150 nan 0.000 0.446 240 G N 0.182 108.981 108.800 -0.002 0.000 2.422 240 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 240 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 240 G C 1.491 176.420 174.900 0.048 0.000 1.146 240 G CA 1.104 46.229 45.100 0.040 0.000 0.769 240 G HN 0.474 nan 8.290 nan 0.000 0.547 241 I N 0.394 120.972 120.570 0.014 0.000 2.315 241 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 241 I C 2.586 178.711 176.117 0.014 0.000 1.117 241 I CA 0.755 62.069 61.300 0.023 0.000 1.404 241 I CB -0.132 37.870 38.000 0.004 0.000 1.071 241 I HN 0.152 nan 8.210 nan 0.000 0.419 242 I N 0.616 121.188 120.570 0.004 0.000 2.315 242 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 242 I C 2.785 178.895 176.117 -0.011 0.000 1.117 242 I CA 1.132 62.429 61.300 -0.005 0.000 1.404 242 I CB -0.424 37.573 38.000 -0.005 0.000 1.071 242 I HN 0.160 nan 8.210 nan 0.000 0.419 243 A N 0.739 123.561 122.820 0.004 0.000 1.877 243 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 243 A C 2.244 179.796 177.584 -0.054 0.000 1.186 243 A CA 1.636 53.672 52.037 -0.002 0.000 0.620 243 A CB -0.803 18.223 19.000 0.044 0.000 0.822 243 A HN 0.366 nan 8.150 nan 0.000 0.443 244 L N 0.178 121.389 121.223 -0.021 0.000 2.072 244 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 244 L C 2.613 179.398 176.870 -0.142 0.000 1.079 244 L CA 2.801 57.583 54.840 -0.096 0.000 0.752 244 L CB -0.644 41.463 42.059 0.080 0.000 0.906 244 L HN 0.567 nan 8.230 nan 0.000 0.436 245 T N -5.065 109.450 114.554 -0.064 0.000 3.057 245 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 245 T C 1.512 176.177 174.700 -0.059 0.000 1.094 245 T CA 0.516 62.583 62.100 -0.055 0.000 1.088 245 T CB -0.004 68.853 68.868 -0.019 0.000 0.934 245 T HN 0.336 nan 8.240 nan 0.000 0.497 246 K N -0.352 120.011 120.400 -0.061 0.000 2.481 246 K HA 0.368 4.688 4.320 -0.000 0.000 0.210 246 K C 0.799 177.365 176.600 -0.057 0.000 1.161 246 K CA -0.211 56.046 56.287 -0.050 0.000 1.023 246 K CB 0.644 33.126 32.500 -0.031 0.000 0.971 246 K HN 0.194 nan 8.250 nan 0.000 0.577 247 M N 0.651 120.205 119.600 -0.077 0.000 2.333 247 M HA 0.117 4.597 4.480 -0.000 0.000 0.257 247 M C 1.551 177.792 176.300 -0.098 0.000 1.078 247 M CA 0.400 55.659 55.300 -0.069 0.000 1.005 247 M CB 0.262 32.835 32.600 -0.045 0.000 1.444 247 M HN -0.164 nan 8.290 nan 0.000 0.496 248 V N 0.632 120.455 119.914 -0.151 0.000 2.346 248 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 248 V C 1.885 177.935 176.094 -0.074 0.000 1.037 248 V CA 1.689 63.892 62.300 -0.161 0.000 1.029 248 V CB -0.382 31.286 31.823 -0.259 0.000 0.663 248 V HN 0.311 nan 8.190 nan 0.000 0.454 249 D N 0.762 121.124 120.400 -0.064 0.000 2.123 249 D HA -0.199 4.440 4.640 -0.000 0.000 0.196 249 D C 2.216 178.481 176.300 -0.059 0.000 0.992 249 D CA 1.595 55.566 54.000 -0.047 0.000 0.833 249 D CB -0.317 40.461 40.800 -0.037 0.000 0.954 249 D HN 0.576 nan 8.370 nan 0.000 0.455 250 R N 0.846 121.312 120.500 -0.057 0.000 2.328 250 R HA 0.018 4.358 4.340 -0.000 0.000 0.207 250 R C 2.063 178.313 176.300 -0.083 0.000 1.056 250 R CA 0.431 56.497 56.100 -0.057 0.000 1.016 250 R CB -0.624 29.654 30.300 -0.037 0.000 0.872 250 R HN 0.183 nan 8.270 nan 0.000 0.471 251 L N 1.686 122.841 121.223 -0.113 0.000 2.191 251 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 251 L C 2.423 179.052 176.870 -0.403 0.000 1.103 251 L CA 1.780 56.503 54.840 -0.196 0.000 0.769 251 L CB -0.504 41.450 42.059 -0.176 0.000 0.908 251 L HN 0.412 nan 8.230 nan 0.000 0.438 252 K N 0.291 120.513 120.400 -0.297 0.000 2.209 252 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 252 K C 1.965 178.503 176.600 -0.104 0.000 1.048 252 K CA 1.535 57.679 56.287 -0.239 0.000 0.940 252 K CB -0.391 32.052 32.500 -0.095 0.000 0.729 252 K HN 0.309 nan 8.250 nan 0.000 0.451 253 E N 2.446 122.598 120.200 -0.080 0.000 2.072 253 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 253 E C 1.643 178.246 176.600 0.004 0.000 0.985 253 E CA 1.630 58.012 56.400 -0.030 0.000 0.801 253 E CB -0.754 28.926 29.700 -0.033 0.000 0.750 253 E HN 0.524 nan 8.360 nan 0.000 0.452 254 D N -0.223 120.178 120.400 0.002 0.000 2.144 254 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 254 D C 1.773 178.188 176.300 0.191 0.000 0.984 254 D CA 1.318 55.366 54.000 0.081 0.000 0.834 254 D CB -0.503 40.364 40.800 0.111 0.000 0.955 254 D HN 0.754 nan 8.370 nan 0.000 0.465 255 H N 0.616 119.710 119.070 0.039 0.000 2.357 255 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 255 H C 1.941 177.294 175.328 0.042 0.000 1.082 255 H CA 0.721 56.794 56.048 0.042 0.000 1.342 255 H CB 0.282 30.069 29.762 0.043 0.000 1.389 255 H HN 0.224 nan 8.280 nan 0.000 0.511 256 E N 0.613 120.911 120.200 0.163 0.000 2.077 256 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 256 E C 1.989 178.659 176.600 0.116 0.000 0.989 256 E CA 0.674 57.138 56.400 0.106 0.000 0.800 256 E CB 0.107 29.836 29.700 0.049 0.000 0.746 256 E HN 0.391 nan 8.360 nan 0.000 0.452 257 N N 0.509 119.267 118.700 0.097 0.000 2.188 257 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 257 N C 1.617 177.214 175.510 0.144 0.000 1.018 257 N CA 1.178 54.297 53.050 0.115 0.000 0.858 257 N CB -0.211 38.310 38.487 0.057 0.000 0.989 257 N HN 0.129 nan 8.380 nan 0.000 0.426 258 A N 1.180 124.065 122.820 0.109 0.000 1.898 258 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 258 A C 2.267 179.884 177.584 0.054 0.000 1.181 258 A CA 1.227 53.306 52.037 0.069 0.000 0.620 258 A CB -0.440 18.593 19.000 0.055 0.000 0.819 258 A HN 0.251 nan 8.150 nan 0.000 0.442 259 R N -1.625 118.923 120.500 0.080 0.000 2.073 259 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 259 R C 1.958 178.305 176.300 0.078 0.000 1.134 259 R CA 1.897 58.034 56.100 0.062 0.000 0.952 259 R CB -0.492 29.855 30.300 0.078 0.000 0.850 259 R HN 0.462 nan 8.270 nan 0.000 0.433 260 F N 1.167 121.111 119.950 -0.010 0.000 2.134 260 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 260 F C 1.877 177.660 175.800 -0.029 0.000 1.097 260 F CA 1.401 59.393 58.000 -0.014 0.000 1.264 260 F CB -0.471 38.526 39.000 -0.005 0.000 1.001 260 F HN 0.126 nan 8.300 nan 0.000 0.479 261 L N 0.902 122.110 121.223 -0.024 0.000 2.012 261 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 261 L C 2.435 179.162 176.870 -0.238 0.000 1.073 261 L CA 2.244 56.995 54.840 -0.149 0.000 0.748 261 L CB -1.498 40.537 42.059 -0.040 0.000 0.891 261 L HN 0.160 nan 8.230 nan 0.000 0.431 262 A N -0.493 122.231 122.820 -0.160 0.000 1.877 262 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 262 A C 2.274 179.752 177.584 -0.176 0.000 1.186 262 A CA 1.985 53.926 52.037 -0.160 0.000 0.620 262 A CB -0.976 17.967 19.000 -0.096 0.000 0.822 262 A HN 0.509 nan 8.150 nan 0.000 0.443 263 L N -0.703 120.416 121.223 -0.174 0.000 2.042 263 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 263 L C 2.527 179.257 176.870 -0.234 0.000 1.076 263 L CA 1.457 56.194 54.840 -0.171 0.000 0.749 263 L CB -0.402 41.574 42.059 -0.139 0.000 0.893 263 L HN 0.213 nan 8.230 nan 0.000 0.432 264 K N 0.073 120.250 120.400 -0.372 0.000 2.155 264 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 264 K C 2.095 178.551 176.600 -0.239 0.000 1.052 264 K CA 1.098 57.170 56.287 -0.359 0.000 0.948 264 K CB -0.430 31.735 32.500 -0.559 0.000 0.728 264 K HN 0.299 nan 8.250 nan 0.000 0.448 265 L N 1.251 122.322 121.223 -0.253 0.000 2.093 265 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 265 L C 2.866 179.669 176.870 -0.112 0.000 1.085 265 L CA 1.869 56.591 54.840 -0.197 0.000 0.755 265 L CB -0.683 41.159 42.059 -0.362 0.000 0.904 265 L HN 0.190 nan 8.230 nan 0.000 0.435 266 K N 0.200 120.517 120.400 -0.138 0.000 2.057 266 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 266 K C 1.888 178.401 176.600 -0.144 0.000 1.049 266 K CA 1.746 57.964 56.287 -0.117 0.000 0.931 266 K CB -0.866 31.574 32.500 -0.099 0.000 0.714 266 K HN 0.456 nan 8.250 nan 0.000 0.440 267 E N -0.189 119.923 120.200 -0.146 0.000 2.118 267 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 267 E C 2.014 178.505 176.600 -0.181 0.000 0.992 267 E CA 1.175 57.492 56.400 -0.138 0.000 0.804 267 E CB -0.201 29.426 29.700 -0.122 0.000 0.741 267 E HN 0.631 nan 8.360 nan 0.000 0.458 268 I N -0.871 119.561 120.570 -0.230 0.000 2.394 268 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 268 I C 1.742 177.377 176.117 -0.804 0.000 1.136 268 I CA 1.195 62.272 61.300 -0.373 0.000 1.425 268 I CB 0.090 37.932 38.000 -0.263 0.000 1.079 268 I HN 0.423 nan 8.210 nan 0.000 0.425 269 G N -1.230 107.136 108.800 -0.724 0.000 2.273 269 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.162 269 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.162 269 G C 0.001 174.555 174.900 -0.577 0.000 1.006 269 G CA -0.708 43.944 45.100 -0.746 0.000 0.704 269 G HN 0.114 nan 8.290 nan 0.000 0.487 270 Y N 1.733 121.752 120.300 -0.468 0.000 2.357 270 Y HA 0.480 5.030 4.550 -0.000 0.000 0.340 270 Y C 1.290 177.130 175.900 -0.100 0.000 1.260 270 Y CA 0.651 58.658 58.100 -0.154 0.000 1.425 270 Y CB 1.033 39.392 38.460 -0.169 0.000 1.326 270 Y HN 0.049 nan 8.280 nan 0.000 0.580 271 S N 2.311 118.100 115.700 0.148 0.000 2.955 271 S HA 0.431 4.901 4.470 -0.000 0.000 0.294 271 S C -0.714 173.896 174.600 0.017 0.000 1.198 271 S CA -0.647 57.584 58.200 0.053 0.000 1.008 271 S CB -0.980 62.245 63.200 0.042 0.000 1.279 271 S HN 0.458 nan 8.310 nan 0.000 0.508 272 V N 0.763 120.669 119.914 -0.013 0.000 3.040 272 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 272 V C -0.911 175.157 176.094 -0.043 0.000 1.115 272 V CA -1.179 61.094 62.300 -0.045 0.000 0.998 272 V CB 2.236 34.007 31.823 -0.087 0.000 1.042 272 V HN 0.443 nan 8.190 nan 0.000 0.433 273 N N 2.725 121.399 118.700 -0.044 0.000 2.696 273 N HA 0.401 5.141 4.740 -0.000 0.000 0.246 273 N C -2.386 173.099 175.510 -0.041 0.000 1.057 273 N CA -1.430 51.597 53.050 -0.037 0.000 0.867 273 N CB 1.776 40.245 38.487 -0.028 0.000 1.141 273 N HN 0.454 nan 8.380 nan 0.000 0.517 274 P HA -0.191 nan 4.420 nan 0.000 0.218 274 P C 1.383 178.665 177.300 -0.029 0.000 1.146 274 P CA 1.184 64.258 63.100 -0.043 0.000 0.813 274 P CB 0.412 32.084 31.700 -0.046 0.000 0.778 275 E N -0.498 119.686 120.200 -0.026 0.000 2.338 275 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 275 E C 0.587 177.175 176.600 -0.021 0.000 1.007 275 E CA 1.228 57.616 56.400 -0.020 0.000 0.849 275 E CB -0.816 28.873 29.700 -0.018 0.000 0.774 275 E HN 0.268 nan 8.360 nan 0.000 0.506 276 D N 0.846 121.231 120.400 -0.025 0.000 2.350 276 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 276 D C 0.056 176.339 176.300 -0.029 0.000 1.031 276 D CA 0.128 54.113 54.000 -0.024 0.000 0.861 276 D CB 0.681 41.467 40.800 -0.023 0.000 0.926 276 D HN -0.004 nan 8.370 nan 0.000 0.520 277 V N 2.227 122.121 119.914 -0.033 0.000 2.339 277 V HA 0.136 4.256 4.120 -0.000 0.000 0.261 277 V C 1.174 177.237 176.094 -0.052 0.000 1.058 277 V CA 0.015 62.290 62.300 -0.042 0.000 0.897 277 V CB 1.276 33.077 31.823 -0.037 0.000 1.052 277 V HN -0.071 nan 8.190 nan 0.000 0.480 278 K N 2.109 122.459 120.400 -0.084 0.000 2.450 278 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 278 K C 0.996 177.418 176.600 -0.297 0.000 1.148 278 K CA 0.526 56.746 56.287 -0.112 0.000 1.014 278 K CB 1.464 33.924 32.500 -0.066 0.000 0.966 278 K HN 0.791 nan 8.250 nan 0.000 0.566 279 T N -0.526 113.808 114.554 -0.366 0.000 2.511 279 T HA 0.092 4.442 4.350 -0.000 0.000 0.209 279 T C 0.619 175.093 174.700 -0.376 0.000 0.805 279 T CA -0.394 61.229 62.100 -0.796 0.000 1.241 279 T CB -0.006 68.608 68.868 -0.424 0.000 1.785 279 T HN -0.036 nan 8.240 nan 0.000 0.492 280 N N 0.632 119.281 118.700 -0.086 0.000 2.327 280 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 280 N C -0.323 175.219 175.510 0.053 0.000 1.130 280 N CA -0.320 52.786 53.050 0.094 0.000 0.845 280 N CB -0.364 38.248 38.487 0.209 0.000 1.073 280 N HN 0.605 nan 8.380 nan 0.000 0.496 281 M N 0.134 119.738 119.600 0.007 0.000 2.518 281 M HA 0.456 4.936 4.480 -0.000 0.000 0.300 281 M C -1.345 174.949 176.300 -0.010 0.000 1.175 281 M CA -0.990 54.315 55.300 0.010 0.000 0.890 281 M CB 3.105 35.712 32.600 0.010 0.000 1.710 281 M HN -0.300 nan 8.290 nan 0.000 0.453 282 V N 3.799 123.705 119.914 -0.013 0.000 2.525 282 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 282 V C -0.630 175.444 176.094 -0.034 0.000 1.034 282 V CA -0.739 61.539 62.300 -0.037 0.000 0.863 282 V CB 2.164 33.947 31.823 -0.066 0.000 0.999 282 V HN 0.640 nan 8.190 nan 0.000 0.423 283 I N 5.568 126.117 120.570 -0.034 0.000 2.315 283 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 283 I C -0.228 175.864 176.117 -0.041 0.000 1.006 283 I CA -0.200 61.084 61.300 -0.027 0.000 1.265 283 I CB 1.454 39.443 38.000 -0.018 0.000 1.387 283 I HN 0.503 nan 8.210 nan 0.000 0.475 284 L N 7.731 128.932 121.223 -0.036 0.000 2.313 284 L HA 0.521 4.861 4.340 -0.000 0.000 0.283 284 L C -0.216 176.643 176.870 -0.018 0.000 1.013 284 L CA -0.574 54.239 54.840 -0.044 0.000 0.816 284 L CB 1.067 43.078 42.059 -0.079 0.000 1.236 284 L HN 0.563 nan 8.230 nan 0.000 0.419 285 R N 1.834 122.326 120.500 -0.014 0.000 2.428 285 R HA 0.331 4.671 4.340 -0.000 0.000 0.294 285 R C 0.504 176.788 176.300 -0.027 0.000 1.000 285 R CA -0.064 56.026 56.100 -0.017 0.000 0.960 285 R CB 1.293 31.587 30.300 -0.011 0.000 1.076 285 R HN 0.716 nan 8.270 nan 0.000 0.475 286 T N -2.678 111.840 114.554 -0.060 0.000 3.206 286 T HA 0.057 4.406 4.350 -0.000 0.000 0.253 286 T C 1.417 176.075 174.700 -0.070 0.000 1.042 286 T CA 0.505 62.536 62.100 -0.113 0.000 0.931 286 T CB -0.165 68.609 68.868 -0.156 0.000 1.029 286 T HN 0.653 nan 8.240 nan 0.000 0.564 287 D N 3.451 123.831 120.400 -0.034 0.000 2.149 287 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 287 D C 1.748 178.037 176.300 -0.020 0.000 1.001 287 D CA 1.540 55.527 54.000 -0.021 0.000 0.849 287 D CB -0.920 39.874 40.800 -0.009 0.000 0.939 287 D HN 0.696 nan 8.370 nan 0.000 0.449 288 N N -0.318 118.375 118.700 -0.012 0.000 2.295 288 N HA 0.205 4.945 4.740 -0.000 0.000 0.221 288 N C -0.291 175.181 175.510 -0.062 0.000 1.129 288 N CA -0.135 52.904 53.050 -0.018 0.000 0.836 288 N CB -0.117 38.382 38.487 0.021 0.000 1.040 288 N HN 0.500 nan 8.380 nan 0.000 0.494 289 L N -0.315 120.866 121.223 -0.070 0.000 2.342 289 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 289 L C 0.817 177.674 176.870 -0.021 0.000 1.008 289 L CA -0.919 53.873 54.840 -0.081 0.000 0.818 289 L CB 2.042 44.002 42.059 -0.164 0.000 1.296 289 L HN -0.118 nan 8.230 nan 0.000 0.427 290 K N 1.184 121.621 120.400 0.061 0.000 2.706 290 K HA 0.228 4.548 4.320 -0.000 0.000 0.217 290 K C -0.544 176.136 176.600 0.133 0.000 1.019 290 K CA 0.095 56.444 56.287 0.103 0.000 1.181 290 K CB 0.187 32.767 32.500 0.133 0.000 0.940 290 K HN 0.317 nan 8.250 nan 0.000 0.491 291 V N 1.108 121.038 119.914 0.026 0.000 3.178 291 V HA 0.165 4.285 4.120 -0.000 0.000 0.302 291 V C -1.564 174.496 176.094 -0.057 0.000 1.262 291 V CA -1.163 61.118 62.300 -0.032 0.000 1.030 291 V CB 2.145 33.833 31.823 -0.226 0.000 1.074 291 V HN 0.420 nan 8.190 nan 0.000 0.438 292 N N 3.757 122.448 118.700 -0.016 0.000 2.405 292 N HA 0.536 5.276 4.740 -0.000 0.000 0.269 292 N C 0.965 176.459 175.510 -0.026 0.000 1.249 292 N CA 0.140 53.182 53.050 -0.012 0.000 0.974 292 N CB 0.966 39.480 38.487 0.044 0.000 1.204 292 N HN 0.842 nan 8.380 nan 0.000 0.565 293 A N -0.588 122.179 122.820 -0.088 0.000 1.883 293 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 293 A C 1.854 179.370 177.584 -0.114 0.000 1.186 293 A CA 1.434 53.401 52.037 -0.118 0.000 0.624 293 A CB -1.271 17.574 19.000 -0.258 0.000 0.822 293 A HN 0.780 nan 8.150 nan 0.000 0.444 294 H N -0.825 118.276 119.070 0.051 0.000 2.353 294 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 294 H C 2.437 177.777 175.328 0.020 0.000 1.090 294 H CA 1.413 57.481 56.048 0.033 0.000 1.327 294 H CB -0.785 28.992 29.762 0.025 0.000 1.383 294 H HN 0.522 nan 8.280 nan 0.000 0.508 295 G N 0.053 108.921 108.800 0.112 0.000 2.421 295 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 295 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 295 G C 1.562 176.446 174.900 -0.027 0.000 1.143 295 G CA 0.170 45.291 45.100 0.034 0.000 0.784 295 G HN 0.282 nan 8.290 nan 0.000 0.541 296 F N 1.306 121.135 119.950 -0.201 0.000 2.206 296 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 296 F C 2.364 178.089 175.800 -0.126 0.000 1.090 296 F CA 0.156 58.010 58.000 -0.242 0.000 1.323 296 F CB -0.006 38.895 39.000 -0.165 0.000 1.028 296 F HN -0.023 nan 8.300 nan 0.000 0.492 297 I N 0.511 121.038 120.570 -0.070 0.000 2.226 297 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 297 I C 2.425 178.460 176.117 -0.136 0.000 1.100 297 I CA 1.504 62.730 61.300 -0.123 0.000 1.374 297 I CB -1.346 36.647 38.000 -0.013 0.000 1.057 297 I HN 0.305 nan 8.210 nan 0.000 0.413 298 E N 0.837 120.992 120.200 -0.075 0.000 2.072 298 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 298 E C 2.307 178.857 176.600 -0.083 0.000 0.985 298 E CA 1.301 57.669 56.400 -0.052 0.000 0.801 298 E CB 0.102 29.799 29.700 -0.004 0.000 0.750 298 E HN 0.421 nan 8.360 nan 0.000 0.452 299 A N 1.000 123.745 122.820 -0.124 0.000 1.902 299 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 299 A C 2.189 179.660 177.584 -0.187 0.000 1.181 299 A CA 1.042 53.027 52.037 -0.087 0.000 0.623 299 A CB -0.644 18.326 19.000 -0.051 0.000 0.818 299 A HN 0.300 nan 8.150 nan 0.000 0.443 300 L N -1.164 119.830 121.223 -0.381 0.000 2.017 300 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 300 L C 2.822 179.547 176.870 -0.242 0.000 1.073 300 L CA 1.797 56.383 54.840 -0.423 0.000 0.745 300 L CB -0.417 41.303 42.059 -0.565 0.000 0.894 300 L HN 0.455 nan 8.230 nan 0.000 0.432 301 R N 0.200 120.596 120.500 -0.174 0.000 2.091 301 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 301 R C 1.974 178.228 176.300 -0.076 0.000 1.136 301 R CA 1.706 57.744 56.100 -0.103 0.000 0.959 301 R CB -0.138 30.121 30.300 -0.068 0.000 0.856 301 R HN 0.402 nan 8.270 nan 0.000 0.437 302 N N -0.098 118.563 118.700 -0.065 0.000 2.453 302 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 302 N C 0.888 176.373 175.510 -0.041 0.000 1.041 302 N CA 1.013 54.041 53.050 -0.036 0.000 0.900 302 N CB 0.160 38.641 38.487 -0.010 0.000 0.961 302 N HN 0.124 nan 8.380 nan 0.000 0.443 303 S N -1.170 114.486 115.700 -0.072 0.000 2.540 303 S HA 0.295 4.765 4.470 -0.000 0.000 0.218 303 S C 1.200 175.751 174.600 -0.081 0.000 0.977 303 S CA 0.329 58.486 58.200 -0.072 0.000 0.918 303 S CB 0.768 63.913 63.200 -0.092 0.000 0.806 303 S HN 0.532 nan 8.310 nan 0.000 0.496 304 G N 0.831 109.582 108.800 -0.082 0.000 2.148 304 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.203 304 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.203 304 G C -0.154 174.695 174.900 -0.084 0.000 0.993 304 G CA -0.162 44.897 45.100 -0.067 0.000 0.661 304 G HN 0.382 nan 8.290 nan 0.000 0.518 305 V N 1.609 121.443 119.914 -0.133 0.000 2.487 305 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 305 V C 0.377 176.398 176.094 -0.122 0.000 1.028 305 V CA -0.820 61.394 62.300 -0.144 0.000 0.860 305 V CB 1.805 33.463 31.823 -0.275 0.000 0.991 305 V HN 0.306 nan 8.190 nan 0.000 0.427 306 L N 4.457 125.645 121.223 -0.058 0.000 2.307 306 L HA 0.962 5.302 4.340 -0.000 0.000 0.284 306 L C 0.171 177.035 176.870 -0.010 0.000 1.023 306 L CA -0.259 54.560 54.840 -0.035 0.000 0.810 306 L CB 1.611 43.666 42.059 -0.007 0.000 1.231 306 L HN 0.799 nan 8.230 nan 0.000 0.423 307 A N 2.857 125.668 122.820 -0.014 0.000 2.599 307 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 307 A C -1.617 175.974 177.584 0.011 0.000 1.101 307 A CA -0.807 51.239 52.037 0.014 0.000 0.674 307 A CB 1.735 20.754 19.000 0.032 0.000 1.277 307 A HN 0.608 nan 8.150 nan 0.000 0.419 308 N N 0.133 118.845 118.700 0.021 0.000 2.361 308 N HA 0.664 5.404 4.740 -0.000 0.000 0.302 308 N C -0.380 175.142 175.510 0.019 0.000 1.074 308 N CA 0.009 53.072 53.050 0.022 0.000 0.850 308 N CB 1.960 40.455 38.487 0.013 0.000 1.228 308 N HN 0.958 nan 8.380 nan 0.000 0.491 309 A N 0.544 123.376 122.820 0.019 0.000 2.331 309 A HA 0.419 4.738 4.320 -0.000 0.000 0.283 309 A C 1.079 178.661 177.584 -0.003 0.000 1.142 309 A CA -0.565 51.446 52.037 -0.043 0.000 0.812 309 A CB 0.188 19.071 19.000 -0.196 0.000 1.074 309 A HN 0.552 nan 8.150 nan 0.000 0.497 310 V N 0.103 120.003 119.914 -0.023 0.000 3.605 310 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 310 V C 0.512 176.598 176.094 -0.013 0.000 1.386 310 V CA 0.874 63.175 62.300 0.003 0.000 1.053 310 V CB -1.528 30.290 31.823 -0.008 0.000 0.857 310 V HN 1.355 nan 8.190 nan 0.000 0.436 311 S N -1.198 114.478 115.700 -0.040 0.000 2.683 311 S HA 0.386 4.856 4.470 -0.000 0.000 0.269 311 S C -0.430 174.125 174.600 -0.075 0.000 1.165 311 S CA 0.127 58.316 58.200 -0.018 0.000 0.840 311 S CB 1.152 64.334 63.200 -0.030 0.000 1.169 311 S HN 0.013 nan 8.310 nan 0.000 0.490 312 D N 0.871 121.273 120.400 0.004 0.000 2.363 312 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 312 D C 1.387 177.647 176.300 -0.067 0.000 0.994 312 D CA 1.666 55.662 54.000 -0.007 0.000 0.890 312 D CB 0.158 41.022 40.800 0.107 0.000 0.906 312 D HN 0.725 nan 8.370 nan 0.000 0.530 313 T N -3.761 110.756 114.554 -0.062 0.000 3.144 313 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 313 T C 0.259 174.927 174.700 -0.054 0.000 0.966 313 T CA -0.533 61.535 62.100 -0.053 0.000 0.907 313 T CB 0.500 69.351 68.868 -0.028 0.000 1.152 313 T HN -0.132 nan 8.240 nan 0.000 0.532 314 E N 1.471 121.633 120.200 -0.064 0.000 2.314 314 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 314 E C -0.957 175.620 176.600 -0.038 0.000 0.884 314 E CA -1.105 55.270 56.400 -0.042 0.000 0.753 314 E CB 2.819 32.499 29.700 -0.034 0.000 1.213 314 E HN 0.571 nan 8.360 nan 0.000 0.432 315 I N -1.365 119.205 120.570 0.001 0.000 2.689 315 I HA 0.626 4.795 4.170 -0.000 0.000 0.299 315 I C -0.806 175.325 176.117 0.022 0.000 1.059 315 I CA -1.064 60.251 61.300 0.025 0.000 1.055 315 I CB 2.203 40.264 38.000 0.101 0.000 1.243 315 I HN 0.343 nan 8.210 nan 0.000 0.425 316 R N 5.591 126.103 120.500 0.021 0.000 2.393 316 R HA 0.712 5.052 4.340 -0.000 0.000 0.310 316 R C -1.762 174.558 176.300 0.033 0.000 0.968 316 R CA -0.692 55.418 56.100 0.016 0.000 0.867 316 R CB 1.477 31.780 30.300 0.007 0.000 1.124 316 R HN 0.799 nan 8.270 nan 0.000 0.450 317 L N 4.835 126.075 121.223 0.029 0.000 2.333 317 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 317 L C -0.903 175.996 176.870 0.048 0.000 1.004 317 L CA -1.116 53.752 54.840 0.047 0.000 0.820 317 L CB 2.046 44.123 42.059 0.030 0.000 1.247 317 L HN 0.349 nan 8.230 nan 0.000 0.416 318 V N 1.000 120.961 119.914 0.078 0.000 2.540 318 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 318 V C 0.249 176.427 176.094 0.140 0.000 1.035 318 V CA -0.613 61.750 62.300 0.105 0.000 0.873 318 V CB 2.062 33.955 31.823 0.116 0.000 0.992 318 V HN 0.865 nan 8.190 nan 0.000 0.428 319 T N 1.305 115.924 114.554 0.108 0.000 2.943 319 T HA 0.834 5.184 4.350 -0.000 0.000 0.284 319 T C -0.533 174.228 174.700 0.101 0.000 1.015 319 T CA -0.485 61.627 62.100 0.020 0.000 1.042 319 T CB 1.658 70.540 68.868 0.023 0.000 1.055 319 T HN 1.029 nan 8.240 nan 0.000 0.500 320 H N -0.652 118.453 119.070 0.057 0.000 2.887 320 H HA 0.366 4.922 4.556 -0.000 0.000 0.290 320 H C 0.560 175.909 175.328 0.034 0.000 1.429 320 H CA -0.907 55.169 56.048 0.048 0.000 1.137 320 H CB 1.000 30.787 29.762 0.042 0.000 1.824 320 H HN 0.631 nan 8.280 nan 0.000 0.520 321 K N -0.347 120.168 120.400 0.191 0.000 2.160 321 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 321 K C -0.019 176.641 176.600 0.099 0.000 1.047 321 K CA 2.001 58.351 56.287 0.105 0.000 0.930 321 K CB -0.151 32.409 32.500 0.099 0.000 0.720 321 K HN 0.426 nan 8.250 nan 0.000 0.450 322 D N 1.099 121.670 120.400 0.285 0.000 2.370 322 D HA 0.011 4.651 4.640 -0.000 0.000 0.230 322 D C -0.381 175.912 176.300 -0.012 0.000 1.143 322 D CA 0.276 54.389 54.000 0.188 0.000 0.834 322 D CB 0.581 41.554 40.800 0.288 0.000 0.944 322 D HN 0.086 nan 8.370 nan 0.000 0.504 323 V N -0.819 118.942 119.914 -0.255 0.000 2.439 323 V HA 0.400 4.520 4.120 -0.000 0.000 0.277 323 V C 0.288 176.302 176.094 -0.135 0.000 1.008 323 V CA -1.041 61.119 62.300 -0.234 0.000 0.846 323 V CB 0.978 32.560 31.823 -0.401 0.000 1.031 323 V HN -0.009 nan 8.190 nan 0.000 0.441 324 S N 3.601 119.264 115.700 -0.062 0.000 2.634 324 S HA 0.492 4.962 4.470 -0.000 0.000 0.261 324 S C 1.079 175.663 174.600 -0.027 0.000 1.271 324 S CA 0.067 58.243 58.200 -0.039 0.000 0.985 324 S CB 1.648 64.833 63.200 -0.024 0.000 0.968 324 S HN 0.833 nan 8.310 nan 0.000 0.568 325 R N 1.234 121.710 120.500 -0.039 0.000 2.105 325 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 325 R C 1.699 177.991 176.300 -0.013 0.000 1.135 325 R CA 1.973 58.042 56.100 -0.052 0.000 0.967 325 R CB -1.459 28.765 30.300 -0.126 0.000 0.861 325 R HN 0.754 nan 8.270 nan 0.000 0.442 326 N N 0.849 119.541 118.700 -0.013 0.000 2.149 326 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 326 N C 0.995 176.524 175.510 0.031 0.000 1.019 326 N CA 1.695 54.750 53.050 0.008 0.000 0.857 326 N CB -0.338 38.150 38.487 0.002 0.000 0.997 326 N HN 0.332 nan 8.380 nan 0.000 0.426 327 D N 0.208 120.621 120.400 0.023 0.000 2.144 327 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 327 D C 1.903 178.241 176.300 0.064 0.000 0.978 327 D CA 0.452 54.470 54.000 0.030 0.000 0.833 327 D CB -0.019 40.785 40.800 0.006 0.000 0.961 327 D HN 0.193 nan 8.370 nan 0.000 0.470 328 I N 1.514 122.134 120.570 0.083 0.000 2.252 328 I HA -0.176 3.993 4.170 -0.000 0.000 0.245 328 I C 2.179 178.413 176.117 0.196 0.000 1.102 328 I CA 1.061 62.450 61.300 0.149 0.000 1.385 328 I CB -0.953 37.166 38.000 0.200 0.000 1.064 328 I HN 0.067 nan 8.210 nan 0.000 0.414 329 E N 0.443 120.754 120.200 0.186 0.000 2.077 329 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 329 E C 2.106 178.789 176.600 0.139 0.000 0.989 329 E CA 1.130 57.646 56.400 0.194 0.000 0.800 329 E CB -0.106 29.680 29.700 0.143 0.000 0.746 329 E HN 0.485 nan 8.360 nan 0.000 0.452 330 E N 0.431 120.691 120.200 0.100 0.000 2.106 330 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 330 E C 2.050 178.699 176.600 0.081 0.000 0.984 330 E CA 0.808 57.252 56.400 0.074 0.000 0.806 330 E CB -0.014 29.713 29.700 0.046 0.000 0.750 330 E HN 0.213 nan 8.360 nan 0.000 0.458 331 A N 1.059 123.941 122.820 0.103 0.000 1.902 331 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 331 A C 2.176 179.913 177.584 0.256 0.000 1.181 331 A CA 1.011 53.119 52.037 0.118 0.000 0.623 331 A CB -0.659 18.452 19.000 0.186 0.000 0.818 331 A HN 0.279 nan 8.150 nan 0.000 0.443 332 L N -0.138 121.253 121.223 0.280 0.000 2.079 332 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 332 L C 2.254 179.268 176.870 0.240 0.000 1.081 332 L CA 1.137 56.149 54.840 0.286 0.000 0.752 332 L CB -0.598 41.546 42.059 0.141 0.000 0.896 332 L HN 0.398 nan 8.230 nan 0.000 0.433 333 N N 0.184 118.981 118.700 0.162 0.000 2.166 333 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 333 N C 1.880 177.467 175.510 0.129 0.000 1.019 333 N CA 1.331 54.459 53.050 0.128 0.000 0.856 333 N CB -0.100 38.440 38.487 0.089 0.000 0.993 333 N HN 0.363 nan 8.380 nan 0.000 0.426 334 I N -0.183 120.440 120.570 0.087 0.000 2.286 334 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 334 I C 1.669 177.834 176.117 0.079 0.000 1.104 334 I CA 0.751 62.060 61.300 0.015 0.000 1.397 334 I CB -0.233 37.692 38.000 -0.126 0.000 1.072 334 I HN -0.079 nan 8.210 nan 0.000 0.417 335 F N 1.247 121.288 119.950 0.152 0.000 2.161 335 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 335 F C 2.572 178.640 175.800 0.446 0.000 1.089 335 F CA 1.723 59.895 58.000 0.286 0.000 1.282 335 F CB -0.477 38.611 39.000 0.146 0.000 1.010 335 F HN 0.106 nan 8.300 nan 0.000 0.485 336 E N 0.597 121.072 120.200 0.459 0.000 2.077 336 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 336 E C 2.518 179.305 176.600 0.312 0.000 0.989 336 E CA 1.861 58.463 56.400 0.337 0.000 0.800 336 E CB -0.053 29.768 29.700 0.202 0.000 0.746 336 E HN 0.336 nan 8.360 nan 0.000 0.452 337 K N 0.829 121.375 120.400 0.244 0.000 2.057 337 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 337 K C 2.030 178.766 176.600 0.226 0.000 1.049 337 K CA 1.495 57.890 56.287 0.181 0.000 0.931 337 K CB -1.088 31.482 32.500 0.117 0.000 0.714 337 K HN 0.171 nan 8.250 nan 0.000 0.440 338 L N -1.221 120.205 121.223 0.338 0.000 2.201 338 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 338 L C 2.600 179.804 176.870 0.557 0.000 1.105 338 L CA 1.028 56.161 54.840 0.487 0.000 0.775 338 L CB -0.318 42.105 42.059 0.606 0.000 0.913 338 L HN 0.423 nan 8.230 nan 0.000 0.440 339 F N 1.363 121.523 119.950 0.350 0.000 2.186 339 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 339 F C 2.852 178.664 175.800 0.019 0.000 1.090 339 F CA 1.801 59.837 58.000 0.060 0.000 1.307 339 F CB -0.410 38.460 39.000 -0.217 0.000 1.019 339 F HN -0.066 nan 8.300 nan 0.000 0.489 340 R N 0.712 121.264 120.500 0.087 0.000 2.115 340 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 340 R C 2.194 178.408 176.300 -0.143 0.000 1.111 340 R CA 1.806 57.880 56.100 -0.042 0.000 0.976 340 R CB -1.309 29.012 30.300 0.035 0.000 0.870 340 R HN 0.498 nan 8.270 nan 0.000 0.445 341 K N -1.481 118.834 120.400 -0.141 0.000 2.116 341 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 341 K C 0.963 177.237 176.600 -0.543 0.000 1.052 341 K CA 1.438 57.503 56.287 -0.369 0.000 0.952 341 K CB 0.031 32.230 32.500 -0.502 0.000 0.729 341 K HN 0.424 nan 8.250 nan 0.000 0.446 342 F N 0.643 120.554 119.950 -0.066 0.000 2.704 342 F HA 0.156 4.683 4.527 -0.000 0.000 0.304 342 F C 1.097 176.749 175.800 -0.247 0.000 1.094 342 F CA -0.478 57.466 58.000 -0.092 0.000 1.275 342 F CB 0.332 39.344 39.000 0.020 0.000 1.073 342 F HN -0.066 nan 8.300 nan 0.000 0.586 343 S N 0.000 115.490 115.700 -0.349 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 57.846 58.200 -0.591 0.000 1.107 343 S CB 0.000 62.346 63.200 -1.424 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517