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 2cnw_1_F DATA FIRST_RESID 26 DATA SEQUENCE GNLEEVLEEL EMALLAADVG LSATEEILQE VRASGRKDLK EAVKEKLVGM DATA SEQUENCE LEPXXXXXXX XXXXXXXXXX XPVEPKGRVV LVVGVNGVGK TTTIAKLGRY DATA SEQUENCE YQNLGKKVMF CAGDTFRAAG GTQLSEWGKR LSIPVIQGPE GTDPAALAYD DATA SEQUENCE AVQAMKARGY DLLFVDTAGR LHTKHNLMEE LKKVKRAIAK ADPEEPKEVW DATA SEQUENCE LVLDAVTGQN GLEQAKKFHE AVGLTGVIVT KLDGTAKGGV LIPIVRTLKV DATA SEQUENCE PIKFVGVGEG PDDLQPFDPE AFVEALLE 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 26 G C 0.000 174.898 174.900 -0.004 0.000 0.946 26 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 27 N N 0.772 119.470 118.700 -0.004 0.000 2.441 27 N HA 0.062 4.802 4.740 -0.000 0.000 0.251 27 N C 1.158 176.666 175.510 -0.003 0.000 1.242 27 N CA -0.231 52.817 53.050 -0.003 0.000 0.898 27 N CB 0.865 39.350 38.487 -0.003 0.000 1.100 27 N HN 0.370 nan 8.380 nan 0.000 0.443 28 L N 2.086 123.308 121.223 -0.002 0.000 2.650 28 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 28 L C 1.430 178.298 176.870 -0.002 0.000 1.149 28 L CA 0.469 55.307 54.840 -0.002 0.000 0.887 28 L CB -0.043 42.014 42.059 -0.002 0.000 1.021 28 L HN 0.582 nan 8.230 nan 0.000 0.441 29 E N -1.011 119.188 120.200 -0.002 0.000 2.879 29 E HA 0.007 4.356 4.350 -0.000 0.000 0.206 29 E C 1.506 178.105 176.600 -0.002 0.000 0.969 29 E CA 0.254 56.653 56.400 -0.002 0.000 1.496 29 E CB 0.309 30.009 29.700 -0.001 0.000 1.454 29 E HN 0.331 nan 8.360 nan 0.000 0.750 30 E N 0.796 120.995 120.200 -0.003 0.000 2.338 30 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 30 E C 1.760 178.358 176.600 -0.004 0.000 1.007 30 E CA 0.560 56.958 56.400 -0.003 0.000 0.849 30 E CB 0.350 30.048 29.700 -0.003 0.000 0.774 30 E HN -0.059 nan 8.360 nan 0.000 0.506 31 V N 0.797 120.708 119.914 -0.004 0.000 2.951 31 V HA -0.131 3.989 4.120 -0.000 0.000 0.255 31 V C 1.951 178.042 176.094 -0.005 0.000 1.088 31 V CA 0.728 63.024 62.300 -0.005 0.000 1.109 31 V CB -0.033 31.787 31.823 -0.005 0.000 0.724 31 V HN 0.233 nan 8.190 nan 0.000 0.471 32 L N -0.046 121.174 121.223 -0.004 0.000 2.023 32 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 32 L C 2.490 179.359 176.870 -0.003 0.000 1.073 32 L CA 1.933 56.771 54.840 -0.003 0.000 0.745 32 L CB -0.391 41.667 42.059 -0.002 0.000 0.900 32 L HN 0.265 nan 8.230 nan 0.000 0.435 33 E N -0.576 119.622 120.200 -0.003 0.000 2.118 33 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 33 E C 1.907 178.504 176.600 -0.004 0.000 0.992 33 E CA 1.094 57.492 56.400 -0.003 0.000 0.804 33 E CB 0.074 29.772 29.700 -0.002 0.000 0.741 33 E HN 0.435 nan 8.360 nan 0.000 0.458 34 E N 0.415 120.612 120.200 -0.005 0.000 2.274 34 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 34 E C 1.982 178.576 176.600 -0.009 0.000 0.996 34 E CA 0.213 56.609 56.400 -0.007 0.000 0.840 34 E CB 0.020 29.716 29.700 -0.008 0.000 0.772 34 E HN 0.222 nan 8.360 nan 0.000 0.491 35 L N 0.979 122.197 121.223 -0.008 0.000 2.095 35 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 35 L C 2.224 179.090 176.870 -0.007 0.000 1.080 35 L CA 1.667 56.502 54.840 -0.009 0.000 0.759 35 L CB -0.299 41.755 42.059 -0.007 0.000 0.914 35 L HN 0.003 nan 8.230 nan 0.000 0.439 36 E N -0.535 119.663 120.200 -0.004 0.000 2.085 36 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 36 E C 2.120 178.718 176.600 -0.004 0.000 0.994 36 E CA 1.839 58.238 56.400 -0.003 0.000 0.801 36 E CB -0.144 29.556 29.700 -0.001 0.000 0.743 36 E HN 0.538 nan 8.360 nan 0.000 0.453 37 M N 0.012 119.609 119.600 -0.005 0.000 2.159 37 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 37 M C 2.479 178.773 176.300 -0.009 0.000 1.063 37 M CA 1.298 56.595 55.300 -0.006 0.000 1.110 37 M CB -0.288 32.308 32.600 -0.006 0.000 1.374 37 M HN 0.206 nan 8.290 nan 0.000 0.411 38 A N 0.698 123.510 122.820 -0.013 0.000 1.877 38 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 38 A C 2.105 179.676 177.584 -0.021 0.000 1.186 38 A CA 1.347 53.372 52.037 -0.020 0.000 0.620 38 A CB -0.814 18.171 19.000 -0.024 0.000 0.822 38 A HN 0.445 nan 8.150 nan 0.000 0.443 39 L N -0.806 120.408 121.223 -0.015 0.000 2.044 39 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 39 L C 2.555 179.423 176.870 -0.004 0.000 1.075 39 L CA 0.797 55.630 54.840 -0.011 0.000 0.747 39 L CB -0.545 41.512 42.059 -0.003 0.000 0.903 39 L HN 0.341 nan 8.230 nan 0.000 0.435 40 L N -0.055 121.167 121.223 -0.002 0.000 2.083 40 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 40 L C 2.750 179.621 176.870 0.001 0.000 1.083 40 L CA 1.151 55.992 54.840 0.002 0.000 0.752 40 L CB -0.682 41.378 42.059 0.003 0.000 0.899 40 L HN 0.243 nan 8.230 nan 0.000 0.433 41 A N -0.314 122.503 122.820 -0.004 0.000 2.172 41 A HA 0.049 4.368 4.320 -0.000 0.000 0.216 41 A C 2.203 179.782 177.584 -0.009 0.000 1.154 41 A CA 1.292 53.326 52.037 -0.006 0.000 0.701 41 A CB -0.425 18.569 19.000 -0.010 0.000 0.789 41 A HN 0.386 nan 8.150 nan 0.000 0.465 42 A N -1.141 121.672 122.820 -0.012 0.000 2.275 42 A HA 0.380 4.699 4.320 -0.000 0.000 0.212 42 A C 0.447 178.034 177.584 0.005 0.000 1.201 42 A CA 0.788 52.814 52.037 -0.017 0.000 0.843 42 A CB -0.265 18.710 19.000 -0.041 0.000 0.873 42 A HN 0.475 nan 8.150 nan 0.000 0.492 43 D N -2.759 117.648 120.400 0.011 0.000 3.099 43 D HA -0.160 4.480 4.640 -0.000 0.000 0.213 43 D C 0.669 176.986 176.300 0.027 0.000 1.121 43 D CA 0.733 54.745 54.000 0.021 0.000 0.951 43 D CB -1.851 38.965 40.800 0.026 0.000 1.102 43 D HN 0.220 nan 8.370 nan 0.000 0.423 44 V N -0.407 119.522 119.914 0.025 0.000 2.626 44 V HA 0.127 4.247 4.120 -0.000 0.000 0.252 44 V C 1.717 177.825 176.094 0.024 0.000 1.067 44 V CA 1.757 64.076 62.300 0.031 0.000 1.081 44 V CB -0.874 30.966 31.823 0.027 0.000 0.686 44 V HN 0.787 nan 8.190 nan 0.000 0.468 45 G N -1.071 107.740 108.800 0.018 0.000 2.757 45 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.638 45 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.638 45 G C 0.041 174.948 174.900 0.013 0.000 1.344 45 G CA -0.094 45.015 45.100 0.015 0.000 0.855 45 G HN 0.142 nan 8.290 nan 0.000 0.537 46 L N 0.622 121.852 121.223 0.012 0.000 2.034 46 L HA 0.017 4.357 4.340 -0.000 0.000 0.203 46 L C 3.304 180.180 176.870 0.010 0.000 1.074 46 L CA 2.119 56.965 54.840 0.010 0.000 0.748 46 L CB -0.789 41.275 42.059 0.010 0.000 0.905 46 L HN 0.869 nan 8.230 nan 0.000 0.439 47 S N 0.246 115.952 115.700 0.010 0.000 2.399 47 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 47 S C 2.078 176.684 174.600 0.010 0.000 1.022 47 S CA 0.869 59.075 58.200 0.009 0.000 0.983 47 S CB -0.535 62.671 63.200 0.009 0.000 0.803 47 S HN 0.366 nan 8.310 nan 0.000 0.480 48 A N 1.832 124.659 122.820 0.012 0.000 1.930 48 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 48 A C 2.393 179.985 177.584 0.014 0.000 1.175 48 A CA 1.820 53.866 52.037 0.014 0.000 0.627 48 A CB -1.406 17.606 19.000 0.019 0.000 0.815 48 A HN 0.528 nan 8.150 nan 0.000 0.443 49 T N 0.051 114.612 114.554 0.013 0.000 2.857 49 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 49 T C 1.729 176.434 174.700 0.008 0.000 1.048 49 T CA 1.564 63.670 62.100 0.010 0.000 1.139 49 T CB -0.202 68.671 68.868 0.009 0.000 0.874 49 T HN 0.656 nan 8.240 nan 0.000 0.455 50 E N 1.068 121.273 120.200 0.008 0.000 2.023 50 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 50 E C 2.377 178.981 176.600 0.007 0.000 1.003 50 E CA 0.940 57.344 56.400 0.007 0.000 0.809 50 E CB -0.131 29.573 29.700 0.007 0.000 0.755 50 E HN 0.366 nan 8.360 nan 0.000 0.449 51 E N 0.922 121.126 120.200 0.008 0.000 2.086 51 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 51 E C 2.107 178.712 176.600 0.008 0.000 1.012 51 E CA 1.287 57.692 56.400 0.008 0.000 0.812 51 E CB -0.157 29.549 29.700 0.009 0.000 0.743 51 E HN 0.252 nan 8.360 nan 0.000 0.453 52 I N 0.676 121.252 120.570 0.010 0.000 2.142 52 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 52 I C 2.622 178.743 176.117 0.007 0.000 1.078 52 I CA 0.934 62.240 61.300 0.010 0.000 1.343 52 I CB -0.270 37.737 38.000 0.012 0.000 1.046 52 I HN 0.106 nan 8.210 nan 0.000 0.405 53 L N -0.221 121.005 121.223 0.006 0.000 2.083 53 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 53 L C 2.628 179.500 176.870 0.004 0.000 1.083 53 L CA 1.214 56.057 54.840 0.004 0.000 0.752 53 L CB -0.632 41.429 42.059 0.003 0.000 0.899 53 L HN 0.341 nan 8.230 nan 0.000 0.433 54 Q N -0.112 119.690 119.800 0.004 0.000 2.226 54 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 54 Q C 1.947 177.950 176.000 0.004 0.000 0.975 54 Q CA 1.306 57.111 55.803 0.004 0.000 0.866 54 Q CB 0.114 28.855 28.738 0.004 0.000 0.915 54 Q HN 0.604 nan 8.270 nan 0.000 0.440 55 E N -0.369 119.834 120.200 0.004 0.000 2.170 55 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 55 E C 2.061 178.663 176.600 0.004 0.000 0.981 55 E CA 1.032 57.435 56.400 0.004 0.000 0.830 55 E CB 0.287 29.990 29.700 0.006 0.000 0.775 55 E HN 0.262 nan 8.360 nan 0.000 0.470 56 V N -0.674 119.242 119.914 0.003 0.000 2.719 56 V HA -0.029 4.090 4.120 -0.000 0.000 0.252 56 V C 2.220 178.315 176.094 0.001 0.000 1.065 56 V CA 1.212 63.514 62.300 0.002 0.000 1.086 56 V CB -0.443 31.381 31.823 0.002 0.000 0.700 56 V HN 0.050 nan 8.190 nan 0.000 0.467 57 R N 0.882 121.383 120.500 0.002 0.000 2.148 57 R HA 0.028 4.368 4.340 -0.000 0.000 0.227 57 R C 2.067 178.368 176.300 0.001 0.000 1.103 57 R CA 1.476 57.577 56.100 0.001 0.000 0.983 57 R CB -0.300 30.001 30.300 0.002 0.000 0.874 57 R HN 0.604 nan 8.270 nan 0.000 0.451 58 A N -0.757 122.064 122.820 0.002 0.000 2.095 58 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 58 A C 1.883 179.468 177.584 0.002 0.000 1.162 58 A CA 0.684 52.722 52.037 0.002 0.000 0.753 58 A CB -0.219 18.782 19.000 0.002 0.000 0.840 58 A HN 0.355 nan 8.150 nan 0.000 0.468 59 S N -0.077 115.624 115.700 0.002 0.000 2.434 59 S HA -0.037 4.433 4.470 -0.000 0.000 0.240 59 S C 1.668 176.269 174.600 0.001 0.000 1.052 59 S CA 2.930 61.131 58.200 0.001 0.000 1.198 59 S CB -0.794 62.407 63.200 0.001 0.000 1.124 59 S HN 2.034 nan 8.310 nan 0.000 0.426 60 G N 0.992 109.792 108.800 0.000 0.000 2.160 60 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 60 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 60 G C 0.026 174.926 174.900 -0.000 0.000 1.022 60 G CA 0.394 45.494 45.100 0.000 0.000 0.741 60 G HN 0.653 nan 8.290 nan 0.000 0.508 61 R N -0.919 119.581 120.500 -0.000 0.000 2.474 61 R HA 0.535 4.874 4.340 -0.000 0.000 0.295 61 R C 0.827 177.126 176.300 -0.001 0.000 0.980 61 R CA -0.793 55.306 56.100 -0.001 0.000 0.934 61 R CB 0.858 31.158 30.300 -0.000 0.000 1.101 61 R HN 0.015 nan 8.270 nan 0.000 0.469 62 K N 0.728 121.127 120.400 -0.002 0.000 2.361 62 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 62 K C 0.837 177.436 176.600 -0.003 0.000 1.039 62 K CA 0.774 57.060 56.287 -0.002 0.000 1.001 62 K CB 0.233 32.732 32.500 -0.002 0.000 0.795 62 K HN 0.504 nan 8.250 nan 0.000 0.495 63 D N 0.620 121.018 120.400 -0.003 0.000 2.078 63 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 63 D C 1.474 177.771 176.300 -0.004 0.000 0.990 63 D CA 1.406 55.404 54.000 -0.004 0.000 0.827 63 D CB 0.148 40.946 40.800 -0.004 0.000 0.975 63 D HN 0.033 nan 8.370 nan 0.000 0.451 64 L N -0.551 120.670 121.223 -0.003 0.000 3.461 64 L HA -0.443 3.897 4.340 -0.000 0.000 0.094 64 L C 2.088 178.956 176.870 -0.005 0.000 4.424 64 L CA 2.180 57.017 54.840 -0.004 0.000 0.523 64 L CB -1.158 40.898 42.059 -0.004 0.000 3.542 64 L HN 0.041 nan 8.230 nan 0.000 0.792 65 K N -0.143 120.253 120.400 -0.007 0.000 2.000 65 K HA -0.257 4.063 4.320 -0.000 0.000 0.218 65 K C 1.687 178.283 176.600 -0.007 0.000 1.053 65 K CA 2.440 58.721 56.287 -0.009 0.000 0.946 65 K CB -0.141 32.353 32.500 -0.010 0.000 0.723 65 K HN 0.358 nan 8.250 nan 0.000 0.446 66 E N -0.048 120.149 120.200 -0.006 0.000 2.150 66 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 66 E C 1.668 178.267 176.600 -0.003 0.000 0.985 66 E CA 1.052 57.448 56.400 -0.005 0.000 0.814 66 E CB -0.121 29.575 29.700 -0.005 0.000 0.752 66 E HN 0.362 nan 8.360 nan 0.000 0.466 67 A N 0.263 123.082 122.820 -0.002 0.000 1.873 67 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 67 A C 2.443 180.029 177.584 0.002 0.000 1.186 67 A CA 1.330 53.367 52.037 0.000 0.000 0.616 67 A CB -0.737 18.263 19.000 0.000 0.000 0.823 67 A HN 0.153 nan 8.150 nan 0.000 0.442 68 V N 0.162 120.076 119.914 0.001 0.000 2.261 68 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 68 V C 2.496 178.594 176.094 0.006 0.000 1.047 68 V CA 2.456 64.758 62.300 0.003 0.000 1.015 68 V CB -0.703 31.119 31.823 -0.002 0.000 0.642 68 V HN 0.556 nan 8.190 nan 0.000 0.446 69 K N -0.198 120.203 120.400 0.002 0.000 2.001 69 K HA -0.276 4.043 4.320 -0.000 0.000 0.214 69 K C 2.151 178.758 176.600 0.012 0.000 1.050 69 K CA 2.268 58.558 56.287 0.005 0.000 0.934 69 K CB -0.329 32.169 32.500 -0.003 0.000 0.718 69 K HN 0.528 nan 8.250 nan 0.000 0.443 70 E N 0.469 120.673 120.200 0.007 0.000 2.130 70 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 70 E C 2.045 178.653 176.600 0.014 0.000 0.998 70 E CA 0.981 57.386 56.400 0.008 0.000 0.806 70 E CB 0.090 29.792 29.700 0.004 0.000 0.738 70 E HN 0.118 nan 8.360 nan 0.000 0.459 71 K N 0.646 121.055 120.400 0.015 0.000 2.155 71 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 71 K C 2.009 178.627 176.600 0.029 0.000 1.052 71 K CA 0.700 56.997 56.287 0.018 0.000 0.948 71 K CB 0.029 32.537 32.500 0.014 0.000 0.728 71 K HN 0.178 nan 8.250 nan 0.000 0.448 72 L N 0.060 121.305 121.223 0.037 0.000 2.068 72 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 72 L C 2.406 179.323 176.870 0.079 0.000 1.076 72 L CA 0.428 55.305 54.840 0.061 0.000 0.753 72 L CB -0.447 41.651 42.059 0.067 0.000 0.910 72 L HN -0.152 nan 8.230 nan 0.000 0.439 73 V N 0.606 120.557 119.914 0.061 0.000 2.332 73 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 73 V C 2.603 178.724 176.094 0.045 0.000 1.055 73 V CA 2.150 64.483 62.300 0.055 0.000 1.038 73 V CB -1.263 30.574 31.823 0.023 0.000 0.651 73 V HN 0.585 nan 8.190 nan 0.000 0.450 74 G N -1.445 107.374 108.800 0.032 0.000 2.443 74 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 74 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 74 G C 1.602 176.517 174.900 0.026 0.000 1.131 74 G CA 0.649 45.763 45.100 0.023 0.000 0.775 74 G HN 0.425 nan 8.290 nan 0.000 0.547 75 M N -0.180 119.441 119.600 0.035 0.000 2.374 75 M HA 0.188 4.667 4.480 -0.000 0.000 0.264 75 M C 1.676 177.994 176.300 0.030 0.000 1.067 75 M CA 0.789 56.108 55.300 0.031 0.000 1.103 75 M CB 0.028 32.652 32.600 0.040 0.000 1.402 75 M HN 0.139 nan 8.290 nan 0.000 0.444 76 L N -0.289 120.965 121.223 0.053 0.000 2.611 76 L HA 0.086 4.426 4.340 -0.000 0.000 0.229 76 L C 0.051 176.942 176.870 0.034 0.000 1.137 76 L CA -0.156 54.718 54.840 0.057 0.000 0.901 76 L CB -0.056 42.102 42.059 0.164 0.000 1.098 76 L HN 0.039 nan 8.230 nan 0.000 0.456 77 E N 0.605 120.816 120.200 0.018 0.000 2.175 77 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 77 E C -2.130 174.461 176.600 -0.014 0.000 0.969 77 E CA -2.070 54.331 56.400 0.003 0.000 0.796 77 E CB 0.879 30.583 29.700 0.007 0.000 1.104 77 E HN -0.090 nan 8.360 nan 0.000 0.395 98 V N 2.320 122.388 119.914 0.256 0.000 2.432 98 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 98 V C 0.281 176.689 176.094 0.522 0.000 1.043 98 V CA -0.068 62.370 62.300 0.230 0.000 0.925 98 V CB 1.323 33.078 31.823 -0.114 0.000 0.985 98 V HN 0.486 nan 8.190 nan 0.000 0.466 99 E N 4.774 125.214 120.200 0.401 0.000 2.224 99 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 99 E C -2.611 174.180 176.600 0.319 0.000 0.878 99 E CA -1.861 54.779 56.400 0.401 0.000 0.759 99 E CB 2.398 32.252 29.700 0.257 0.000 1.164 99 E HN 0.483 nan 8.360 nan 0.000 0.414 100 P HA 0.184 nan 4.420 nan 0.000 0.271 100 P C 0.651 177.980 177.300 0.047 0.000 1.218 100 P CA -0.309 62.862 63.100 0.120 0.000 0.780 100 P CB 1.161 32.765 31.700 -0.160 0.000 0.901 101 K N 0.451 120.874 120.400 0.038 0.000 2.283 101 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 101 K C 0.927 177.511 176.600 -0.027 0.000 1.048 101 K CA 1.051 57.350 56.287 0.021 0.000 0.948 101 K CB -0.109 32.411 32.500 0.034 0.000 0.742 101 K HN 0.726 nan 8.250 nan 0.000 0.458 102 G N -1.183 107.568 108.800 -0.081 0.000 2.976 102 G HA2 0.221 4.181 3.960 -0.000 0.000 0.276 102 G HA3 0.221 4.181 3.960 -0.000 0.000 0.276 102 G C -0.175 174.630 174.900 -0.158 0.000 1.207 102 G CA -0.578 44.462 45.100 -0.100 0.000 0.803 102 G HN -0.035 nan 8.290 nan 0.000 0.572 103 R N -1.381 119.023 120.500 -0.159 0.000 2.189 103 R HA 0.227 4.567 4.340 -0.000 0.000 0.203 103 R C 0.062 176.194 176.300 -0.280 0.000 1.012 103 R CA 0.426 56.411 56.100 -0.192 0.000 1.015 103 R CB 0.396 30.622 30.300 -0.124 0.000 0.938 103 R HN 0.181 nan 8.270 nan 0.000 0.472 104 V N 2.095 121.850 119.914 -0.265 0.000 2.384 104 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 104 V C -0.131 175.729 176.094 -0.390 0.000 1.020 104 V CA -0.717 61.401 62.300 -0.304 0.000 0.850 104 V CB 1.995 33.704 31.823 -0.190 0.000 0.987 104 V HN -0.181 nan 8.190 nan 0.000 0.436 105 V N 6.232 125.823 119.914 -0.537 0.000 2.347 105 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 105 V C -0.249 175.666 176.094 -0.299 0.000 1.021 105 V CA -0.496 61.455 62.300 -0.581 0.000 0.847 105 V CB 1.506 32.814 31.823 -0.858 0.000 0.990 105 V HN 0.684 nan 8.190 nan 0.000 0.444 106 L N 7.024 128.118 121.223 -0.216 0.000 2.289 106 L HA 0.659 4.998 4.340 -0.000 0.000 0.285 106 L C -0.379 176.479 176.870 -0.020 0.000 1.049 106 L CA 0.247 55.039 54.840 -0.079 0.000 0.804 106 L CB 1.625 43.657 42.059 -0.045 0.000 1.195 106 L HN 0.434 nan 8.230 nan 0.000 0.428 107 V N 6.140 126.068 119.914 0.023 0.000 2.409 107 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 107 V C -0.354 175.746 176.094 0.010 0.000 1.020 107 V CA -0.425 61.905 62.300 0.050 0.000 0.848 107 V CB 1.666 33.522 31.823 0.056 0.000 0.990 107 V HN 0.699 nan 8.190 nan 0.000 0.430 108 V N 1.989 121.883 119.914 -0.032 0.000 3.040 108 V HA 1.165 5.285 4.120 -0.000 0.000 0.312 108 V C -0.033 175.824 176.094 -0.394 0.000 1.115 108 V CA -0.007 62.212 62.300 -0.135 0.000 0.998 108 V CB 1.687 33.483 31.823 -0.045 0.000 1.042 108 V HN 1.437 nan 8.190 nan 0.000 0.433 109 G N 0.504 108.906 108.800 -0.663 0.000 2.337 109 G HA2 0.568 4.527 3.960 -0.000 0.000 0.298 109 G HA3 0.568 4.527 3.960 -0.000 0.000 0.298 109 G C -0.766 173.948 174.900 -0.309 0.000 1.335 109 G CA 0.120 44.775 45.100 -0.742 0.000 0.875 109 G HN 2.082 nan 8.290 nan 0.000 0.579 110 V N -1.319 118.530 119.914 -0.109 0.000 3.653 110 V HA 0.645 4.765 4.120 -0.000 0.000 0.282 110 V C 0.652 176.782 176.094 0.061 0.000 0.993 110 V CA -0.760 61.606 62.300 0.111 0.000 0.986 110 V CB 0.517 32.454 31.823 0.191 0.000 1.249 110 V HN 0.728 nan 8.190 nan 0.000 0.423 111 N N 0.539 119.291 118.700 0.086 0.000 2.497 111 N HA 0.494 5.234 4.740 -0.000 0.000 0.268 111 N C 0.932 176.474 175.510 0.053 0.000 1.171 111 N CA 0.917 54.011 53.050 0.074 0.000 0.948 111 N CB 0.830 39.369 38.487 0.087 0.000 1.069 111 N HN 1.432 nan 8.380 nan 0.000 0.460 112 G N 0.219 109.046 108.800 0.045 0.000 2.168 112 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 112 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 112 G C 0.777 175.689 174.900 0.019 0.000 0.997 112 G CA 0.624 45.745 45.100 0.035 0.000 0.708 112 G HN 0.641 nan 8.290 nan 0.000 0.520 113 V N -3.182 116.734 119.914 0.004 0.000 3.129 113 V HA 0.557 4.677 4.120 -0.000 0.000 0.259 113 V C 1.883 177.961 176.094 -0.027 0.000 1.116 113 V CA 1.567 63.859 62.300 -0.013 0.000 1.127 113 V CB 0.001 31.803 31.823 -0.034 0.000 0.742 113 V HN 2.183 nan 8.190 nan 0.000 0.474 114 G N 0.042 108.825 108.800 -0.028 0.000 2.164 114 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.154 114 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.154 114 G C 0.582 175.432 174.900 -0.083 0.000 1.014 114 G CA 0.214 45.285 45.100 -0.048 0.000 0.683 114 G HN 0.442 nan 8.290 nan 0.000 0.500 115 K N -0.071 120.287 120.400 -0.071 0.000 2.009 115 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 115 K C 2.546 179.063 176.600 -0.138 0.000 1.049 115 K CA 1.950 58.183 56.287 -0.090 0.000 0.929 115 K CB -0.331 32.132 32.500 -0.061 0.000 0.714 115 K HN 0.292 nan 8.250 nan 0.000 0.440 116 T N 0.781 115.273 114.554 -0.103 0.000 2.708 116 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 116 T C 1.979 176.526 174.700 -0.255 0.000 1.037 116 T CA 1.840 63.864 62.100 -0.126 0.000 1.146 116 T CB -0.371 68.502 68.868 0.007 0.000 0.865 116 T HN 0.284 nan 8.240 nan 0.000 0.435 117 T N 1.679 116.112 114.554 -0.201 0.000 2.788 117 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 117 T C 2.254 176.658 174.700 -0.492 0.000 1.044 117 T CA 1.513 63.396 62.100 -0.362 0.000 1.139 117 T CB -0.590 68.199 68.868 -0.131 0.000 0.867 117 T HN 0.390 nan 8.240 nan 0.000 0.454 118 T N 2.033 116.382 114.554 -0.343 0.000 2.777 118 T HA 0.090 4.439 4.350 -0.000 0.000 0.266 118 T C 1.963 176.392 174.700 -0.452 0.000 1.040 118 T CA 0.735 62.630 62.100 -0.343 0.000 1.141 118 T CB -0.338 68.395 68.868 -0.225 0.000 0.868 118 T HN 0.333 nan 8.240 nan 0.000 0.444 119 I N 1.335 121.605 120.570 -0.499 0.000 2.286 119 I HA -0.176 3.993 4.170 -0.000 0.000 0.248 119 I C 2.871 178.521 176.117 -0.779 0.000 1.115 119 I CA 0.926 61.801 61.300 -0.707 0.000 1.392 119 I CB -0.447 37.116 38.000 -0.728 0.000 1.065 119 I HN 0.196 nan 8.210 nan 0.000 0.418 120 A N 1.031 123.415 122.820 -0.726 0.000 1.877 120 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 120 A C 2.318 179.678 177.584 -0.372 0.000 1.186 120 A CA 1.666 53.380 52.037 -0.538 0.000 0.620 120 A CB -0.434 17.796 19.000 -1.284 0.000 0.822 120 A HN 0.316 nan 8.150 nan 0.000 0.443 121 K N -0.446 119.664 120.400 -0.483 0.000 2.097 121 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 121 K C 1.827 178.265 176.600 -0.269 0.000 1.049 121 K CA 1.365 57.448 56.287 -0.339 0.000 0.933 121 K CB -0.366 31.922 32.500 -0.352 0.000 0.717 121 K HN 0.464 nan 8.250 nan 0.000 0.442 122 L N -0.012 120.974 121.223 -0.394 0.000 2.093 122 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 122 L C 2.535 179.372 176.870 -0.055 0.000 1.085 122 L CA 1.166 55.777 54.840 -0.382 0.000 0.755 122 L CB -0.747 40.839 42.059 -0.788 0.000 0.904 122 L HN 0.336 nan 8.230 nan 0.000 0.435 123 G N 0.147 108.949 108.800 0.004 0.000 2.446 123 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.217 123 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.217 123 G C 1.685 176.695 174.900 0.183 0.000 1.168 123 G CA 0.888 46.153 45.100 0.276 0.000 0.771 123 G HN 0.204 nan 8.290 nan 0.000 0.551 124 R N -0.223 120.338 120.500 0.101 0.000 2.096 124 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 124 R C 2.163 178.499 176.300 0.060 0.000 1.127 124 R CA 1.618 57.758 56.100 0.067 0.000 0.968 124 R CB -1.147 29.171 30.300 0.028 0.000 0.861 124 R HN 0.473 nan 8.270 nan 0.000 0.440 125 Y N -0.567 119.673 120.300 -0.102 0.000 2.163 125 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 125 Y C 1.389 177.158 175.900 -0.218 0.000 1.136 125 Y CA 1.884 59.859 58.100 -0.208 0.000 1.147 125 Y CB -0.282 37.950 38.460 -0.381 0.000 0.987 125 Y HN 0.103 nan 8.280 nan 0.000 0.509 126 Y N 0.871 121.329 120.300 0.264 0.000 2.337 126 Y HA -0.194 4.356 4.550 -0.000 0.000 0.293 126 Y C 2.715 178.668 175.900 0.089 0.000 1.123 126 Y CA 1.416 59.640 58.100 0.207 0.000 1.201 126 Y CB -0.751 37.928 38.460 0.365 0.000 1.011 126 Y HN 0.348 nan 8.280 nan 0.000 0.545 127 Q N 0.308 120.223 119.800 0.192 0.000 2.124 127 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 127 Q C 1.256 177.272 176.000 0.026 0.000 0.977 127 Q CA 1.716 57.575 55.803 0.094 0.000 0.850 127 Q CB -0.409 28.372 28.738 0.072 0.000 0.901 127 Q HN 0.298 nan 8.270 nan 0.000 0.429 128 N N 0.956 119.642 118.700 -0.023 0.000 2.364 128 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 128 N C 1.136 176.592 175.510 -0.090 0.000 1.022 128 N CA 0.867 53.872 53.050 -0.074 0.000 0.883 128 N CB -0.038 38.370 38.487 -0.130 0.000 0.965 128 N HN 0.352 nan 8.380 nan 0.000 0.438 129 L N -0.608 120.565 121.223 -0.084 0.000 2.688 129 L HA 0.244 4.584 4.340 -0.000 0.000 0.234 129 L C 1.194 178.077 176.870 0.021 0.000 1.192 129 L CA -0.088 54.728 54.840 -0.040 0.000 0.984 129 L CB -0.470 41.579 42.059 -0.017 0.000 1.232 129 L HN 0.105 nan 8.230 nan 0.000 0.465 130 G N -0.105 108.702 108.800 0.012 0.000 2.175 130 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 130 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 130 G C 0.442 175.351 174.900 0.014 0.000 0.979 130 G CA 0.180 45.285 45.100 0.007 0.000 0.663 130 G HN 0.315 nan 8.290 nan 0.000 0.533 131 K N 0.365 120.803 120.400 0.063 0.000 2.237 131 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 131 K C 0.450 177.057 176.600 0.012 0.000 1.015 131 K CA -0.169 56.157 56.287 0.064 0.000 0.949 131 K CB 0.866 33.469 32.500 0.173 0.000 0.976 131 K HN 0.209 nan 8.250 nan 0.000 0.472 132 K N 2.021 122.372 120.400 -0.081 0.000 2.264 132 K HA 0.252 4.571 4.320 -0.000 0.000 0.277 132 K C -0.625 175.966 176.600 -0.015 0.000 1.067 132 K CA -0.448 55.701 56.287 -0.230 0.000 0.900 132 K CB 1.038 33.157 32.500 -0.634 0.000 1.124 132 K HN 0.225 nan 8.250 nan 0.000 0.469 133 V N 4.738 124.744 119.914 0.153 0.000 2.513 133 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 133 V C -0.145 176.099 176.094 0.250 0.000 1.035 133 V CA -0.875 61.577 62.300 0.252 0.000 0.889 133 V CB 1.681 33.645 31.823 0.236 0.000 0.988 133 V HN 0.777 nan 8.190 nan 0.000 0.440 134 M N 3.800 123.495 119.600 0.159 0.000 2.602 134 M HA 0.727 5.207 4.480 -0.000 0.000 0.312 134 M C -1.965 174.431 176.300 0.160 0.000 1.181 134 M CA -0.381 54.889 55.300 -0.050 0.000 0.910 134 M CB 2.165 34.650 32.600 -0.193 0.000 1.723 134 M HN 0.482 nan 8.290 nan 0.000 0.459 135 F N 1.393 121.387 119.950 0.073 0.000 2.522 135 F HA 0.566 5.092 4.527 -0.000 0.000 0.324 135 F C -0.319 175.507 175.800 0.042 0.000 1.077 135 F CA -1.795 56.263 58.000 0.096 0.000 0.944 135 F CB 1.657 40.718 39.000 0.103 0.000 1.175 135 F HN 0.549 nan 8.300 nan 0.000 0.468 136 C N 2.612 122.062 119.300 0.250 0.000 2.319 136 C HA 0.804 5.263 4.460 -0.000 0.000 0.323 136 C C 0.386 175.440 174.990 0.106 0.000 1.277 136 C CA -0.534 58.562 59.018 0.130 0.000 1.517 136 C CB -0.502 27.282 27.740 0.074 0.000 2.206 136 C HN 0.891 nan 8.230 nan 0.000 0.486 137 A N 4.532 127.413 122.820 0.101 0.000 3.091 137 A HA 0.434 4.754 4.320 -0.000 0.000 0.264 137 A C 1.462 179.085 177.584 0.066 0.000 1.673 137 A CA 0.456 52.542 52.037 0.081 0.000 1.362 137 A CB -0.624 18.431 19.000 0.092 0.000 1.137 137 A HN 1.385 nan 8.150 nan 0.000 0.617 138 G N 0.012 108.847 108.800 0.057 0.000 2.625 138 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.214 138 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.214 138 G C 0.539 175.481 174.900 0.070 0.000 1.132 138 G CA 0.529 45.664 45.100 0.059 0.000 0.782 138 G HN 0.604 nan 8.290 nan 0.000 0.538 139 D N 1.252 121.695 120.400 0.072 0.000 2.498 139 D HA 0.109 4.749 4.640 -0.000 0.000 0.229 139 D C 1.708 178.068 176.300 0.100 0.000 1.188 139 D CA 0.125 54.183 54.000 0.096 0.000 1.028 139 D CB 0.172 41.026 40.800 0.089 0.000 1.087 139 D HN 0.153 nan 8.370 nan 0.000 0.510 140 T N -0.146 114.479 114.554 0.118 0.000 3.144 140 T HA 0.036 4.385 4.350 -0.000 0.000 0.249 140 T C 1.252 176.044 174.700 0.153 0.000 1.089 140 T CA -0.318 61.846 62.100 0.107 0.000 0.989 140 T CB -0.303 68.619 68.868 0.091 0.000 0.992 140 T HN 0.266 nan 8.240 nan 0.000 0.540 141 F N 1.430 121.394 119.950 0.023 0.000 2.390 141 F HA 0.477 5.004 4.527 -0.000 0.000 0.281 141 F C 0.963 176.775 175.800 0.020 0.000 1.016 141 F CA -0.703 57.310 58.000 0.021 0.000 1.286 141 F CB 0.164 39.177 39.000 0.023 0.000 1.134 141 F HN -0.094 nan 8.300 nan 0.000 0.597 142 R N 1.623 122.046 120.500 -0.129 0.000 2.594 142 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 142 R C -0.267 175.918 176.300 -0.192 0.000 1.074 142 R CA 0.156 56.096 56.100 -0.266 0.000 1.105 142 R CB 0.748 31.042 30.300 -0.010 0.000 1.008 142 R HN 0.296 nan 8.270 nan 0.000 0.472 143 A N 2.870 125.567 122.820 -0.205 0.000 2.566 143 A HA 0.242 4.562 4.320 -0.000 0.000 0.245 143 A C 1.165 178.712 177.584 -0.062 0.000 1.056 143 A CA 0.942 52.907 52.037 -0.120 0.000 0.757 143 A CB -0.284 18.653 19.000 -0.105 0.000 0.979 143 A HN 1.176 nan 8.150 nan 0.000 0.508 144 A N 1.778 124.572 122.820 -0.042 0.000 2.945 144 A HA -0.149 4.171 4.320 -0.000 0.000 0.263 144 A C 2.099 179.685 177.584 0.003 0.000 1.293 144 A CA 2.002 54.028 52.037 -0.018 0.000 0.944 144 A CB -1.982 17.007 19.000 -0.019 0.000 1.093 144 A HN 2.423 nan 8.150 nan 0.000 0.786 145 G N -0.931 107.871 108.800 0.003 0.000 2.442 145 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 145 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 145 G C 1.538 176.467 174.900 0.048 0.000 1.141 145 G CA 1.570 46.689 45.100 0.032 0.000 0.763 145 G HN 1.556 nan 8.290 nan 0.000 0.554 146 G N -0.390 108.435 108.800 0.042 0.000 2.459 146 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.213 146 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.213 146 G C 1.780 176.715 174.900 0.057 0.000 1.155 146 G CA 1.391 46.523 45.100 0.054 0.000 0.811 146 G HN 0.334 nan 8.290 nan 0.000 0.534 147 T N 0.511 115.087 114.554 0.037 0.000 2.788 147 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 147 T C 2.255 176.972 174.700 0.029 0.000 1.044 147 T CA 1.627 63.742 62.100 0.026 0.000 1.139 147 T CB -0.158 68.713 68.868 0.004 0.000 0.867 147 T HN 0.418 nan 8.240 nan 0.000 0.454 148 Q N -0.028 119.795 119.800 0.039 0.000 2.084 148 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 148 Q C 2.252 178.335 176.000 0.139 0.000 0.978 148 Q CA 1.234 57.065 55.803 0.047 0.000 0.844 148 Q CB -0.213 28.573 28.738 0.081 0.000 0.898 148 Q HN 0.369 nan 8.270 nan 0.000 0.426 149 L N 0.129 121.465 121.223 0.189 0.000 2.109 149 L HA -0.076 4.263 4.340 -0.000 0.000 0.207 149 L C 2.371 179.413 176.870 0.286 0.000 1.086 149 L CA 1.790 56.792 54.840 0.270 0.000 0.760 149 L CB -0.761 41.383 42.059 0.142 0.000 0.910 149 L HN 0.169 nan 8.230 nan 0.000 0.437 150 S N -0.718 115.088 115.700 0.176 0.000 2.365 150 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 150 S C 1.957 176.625 174.600 0.112 0.000 1.039 150 S CA 1.611 59.893 58.200 0.137 0.000 1.033 150 S CB -0.251 62.994 63.200 0.075 0.000 0.887 150 S HN 0.520 nan 8.310 nan 0.000 0.447 151 E N 0.140 120.365 120.200 0.041 0.000 2.058 151 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 151 E C 1.754 178.345 176.600 -0.015 0.000 0.997 151 E CA 1.163 57.529 56.400 -0.056 0.000 0.801 151 E CB -0.593 28.987 29.700 -0.200 0.000 0.746 151 E HN 0.751 nan 8.360 nan 0.000 0.450 152 W N 0.972 122.327 121.300 0.091 0.000 2.321 152 W HA -0.167 4.493 4.660 -0.000 0.000 0.306 152 W C 2.497 179.123 176.519 0.178 0.000 1.217 152 W CA 1.165 58.588 57.345 0.130 0.000 1.257 152 W CB -0.682 28.859 29.460 0.136 0.000 1.145 152 W HN 0.204 nan 8.180 nan 0.000 0.509 153 G N 0.400 109.461 108.800 0.434 0.000 2.446 153 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 153 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 153 G C 1.477 176.455 174.900 0.131 0.000 1.168 153 G CA 1.231 46.478 45.100 0.245 0.000 0.771 153 G HN 0.144 nan 8.290 nan 0.000 0.551 154 K N 0.222 120.685 120.400 0.106 0.000 2.000 154 K HA -0.155 4.165 4.320 -0.000 0.000 0.218 154 K C 2.738 179.377 176.600 0.065 0.000 1.053 154 K CA 1.547 57.869 56.287 0.058 0.000 0.946 154 K CB -0.321 32.194 32.500 0.025 0.000 0.723 154 K HN 0.211 nan 8.250 nan 0.000 0.446 155 R N 0.627 121.176 120.500 0.081 0.000 2.113 155 R HA -0.146 4.193 4.340 -0.000 0.000 0.244 155 R C 2.235 178.606 176.300 0.118 0.000 1.142 155 R CA 1.496 57.652 56.100 0.094 0.000 0.953 155 R CB -0.444 29.933 30.300 0.128 0.000 0.860 155 R HN 0.222 nan 8.270 nan 0.000 0.438 156 L N 0.337 121.653 121.223 0.154 0.000 2.592 156 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 156 L C 0.207 177.112 176.870 0.058 0.000 1.127 156 L CA -0.139 54.773 54.840 0.121 0.000 0.884 156 L CB 0.204 42.360 42.059 0.161 0.000 1.065 156 L HN 0.083 nan 8.230 nan 0.000 0.457 157 S N 0.680 116.409 115.700 0.048 0.000 3.682 157 S HA -0.160 4.310 4.470 -0.000 0.000 0.354 157 S C 0.124 174.723 174.600 -0.001 0.000 1.034 157 S CA 0.494 58.709 58.200 0.025 0.000 1.084 157 S CB -1.665 61.551 63.200 0.027 0.000 0.903 157 S HN 0.332 nan 8.310 nan 0.000 0.470 158 I N 2.492 123.031 120.570 -0.051 0.000 2.377 158 I HA 0.359 4.528 4.170 -0.000 0.000 0.293 158 I C -1.913 174.119 176.117 -0.142 0.000 0.987 158 I CA -2.459 58.743 61.300 -0.163 0.000 1.185 158 I CB 1.525 39.227 38.000 -0.496 0.000 1.341 158 I HN -0.077 nan 8.210 nan 0.000 0.455 159 P HA 0.109 nan 4.420 nan 0.000 0.271 159 P C -0.932 176.315 177.300 -0.090 0.000 1.216 159 P CA -0.048 62.990 63.100 -0.103 0.000 0.771 159 P CB 1.081 32.677 31.700 -0.173 0.000 0.864 160 V N 4.684 124.596 119.914 -0.003 0.000 2.483 160 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 160 V C 0.288 176.413 176.094 0.052 0.000 1.027 160 V CA -0.751 61.602 62.300 0.089 0.000 0.855 160 V CB 1.793 33.719 31.823 0.172 0.000 0.995 160 V HN 0.364 nan 8.190 nan 0.000 0.424 161 I N 5.723 126.325 120.570 0.055 0.000 2.291 161 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 161 I C 0.289 176.437 176.117 0.053 0.000 1.064 161 I CA 0.089 61.407 61.300 0.029 0.000 1.269 161 I CB 0.617 38.619 38.000 0.003 0.000 1.418 161 I HN 0.912 nan 8.210 nan 0.000 0.485 162 Q N 5.041 124.868 119.800 0.045 0.000 2.484 162 Q HA 0.912 5.252 4.340 -0.000 0.000 0.285 162 Q C -0.782 175.241 176.000 0.038 0.000 1.097 162 Q CA -1.056 54.776 55.803 0.050 0.000 0.802 162 Q CB 2.891 31.663 28.738 0.057 0.000 1.444 162 Q HN 0.562 nan 8.270 nan 0.000 0.429 163 G N 0.538 109.362 108.800 0.040 0.000 2.733 163 G HA2 0.642 4.602 3.960 -0.000 0.000 0.288 163 G HA3 0.642 4.602 3.960 -0.000 0.000 0.288 163 G C -2.842 172.076 174.900 0.031 0.000 1.373 163 G CA -1.498 43.623 45.100 0.034 0.000 0.895 163 G HN 0.514 nan 8.290 nan 0.000 0.479 164 P HA 0.145 nan 4.420 nan 0.000 0.269 164 P C -0.007 177.307 177.300 0.024 0.000 1.209 164 P CA -0.185 62.927 63.100 0.020 0.000 0.776 164 P CB 0.664 32.375 31.700 0.018 0.000 0.876 165 E N 1.268 121.477 120.200 0.015 0.000 2.558 165 E HA 0.130 4.480 4.350 -0.000 0.000 0.255 165 E C 1.008 177.624 176.600 0.027 0.000 0.968 165 E CA 1.084 57.492 56.400 0.013 0.000 0.939 165 E CB -0.447 29.241 29.700 -0.020 0.000 0.921 165 E HN 0.774 nan 8.360 nan 0.000 0.477 166 G N 3.031 111.865 108.800 0.056 0.000 2.218 166 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 166 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 166 G C 0.394 175.332 174.900 0.063 0.000 0.994 166 G CA 0.166 45.308 45.100 0.070 0.000 0.637 166 G HN 0.761 nan 8.290 nan 0.000 0.505 167 T N -0.599 113.988 114.554 0.054 0.000 2.813 167 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 167 T C 0.039 174.770 174.700 0.052 0.000 1.036 167 T CA 0.394 62.522 62.100 0.047 0.000 1.044 167 T CB 1.768 70.661 68.868 0.042 0.000 0.993 167 T HN 0.261 nan 8.240 nan 0.000 0.535 168 D N 2.413 122.837 120.400 0.041 0.000 2.358 168 D HA 0.194 4.833 4.640 -0.000 0.000 0.258 168 D C -1.056 175.271 176.300 0.044 0.000 1.223 168 D CA -2.324 51.698 54.000 0.037 0.000 0.886 168 D CB 1.039 41.852 40.800 0.022 0.000 1.120 168 D HN 0.222 nan 8.370 nan 0.000 0.482 169 P HA -0.178 nan 4.420 nan 0.000 0.218 169 P C 1.005 178.335 177.300 0.050 0.000 1.148 169 P CA 1.180 64.311 63.100 0.051 0.000 0.822 169 P CB 0.108 31.838 31.700 0.050 0.000 0.784 170 A N 0.877 123.721 122.820 0.040 0.000 1.858 170 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 170 A C 2.525 180.152 177.584 0.072 0.000 1.190 170 A CA 2.460 54.523 52.037 0.043 0.000 0.617 170 A CB -1.621 17.388 19.000 0.015 0.000 0.827 170 A HN 0.225 nan 8.150 nan 0.000 0.443 171 A N -0.954 121.900 122.820 0.056 0.000 1.972 171 A HA -0.013 4.306 4.320 -0.000 0.000 0.219 171 A C 2.143 179.806 177.584 0.131 0.000 1.169 171 A CA 1.726 53.813 52.037 0.083 0.000 0.635 171 A CB -0.540 18.486 19.000 0.043 0.000 0.810 171 A HN 0.602 nan 8.150 nan 0.000 0.446 172 L N -0.460 120.816 121.223 0.089 0.000 2.027 172 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 172 L C 2.736 179.649 176.870 0.072 0.000 1.074 172 L CA 2.011 56.896 54.840 0.075 0.000 0.745 172 L CB -0.698 41.397 42.059 0.059 0.000 0.898 172 L HN 0.325 nan 8.230 nan 0.000 0.433 173 A N -1.278 121.588 122.820 0.076 0.000 1.902 173 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 173 A C 2.313 179.933 177.584 0.061 0.000 1.181 173 A CA 1.940 54.012 52.037 0.059 0.000 0.623 173 A CB -1.262 17.771 19.000 0.055 0.000 0.818 173 A HN 0.649 nan 8.150 nan 0.000 0.443 174 Y N 1.277 121.572 120.300 -0.009 0.000 2.128 174 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 174 Y C 1.837 177.728 175.900 -0.014 0.000 1.154 174 Y CA 2.142 60.234 58.100 -0.013 0.000 1.149 174 Y CB -0.221 38.233 38.460 -0.010 0.000 0.976 174 Y HN 0.355 nan 8.280 nan 0.000 0.505 175 D N 0.366 120.759 120.400 -0.013 0.000 2.144 175 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 175 D C 2.308 178.525 176.300 -0.138 0.000 0.984 175 D CA 1.462 55.403 54.000 -0.098 0.000 0.834 175 D CB -0.647 40.169 40.800 0.027 0.000 0.955 175 D HN 0.517 nan 8.370 nan 0.000 0.465 176 A N 0.749 123.518 122.820 -0.084 0.000 1.877 176 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 176 A C 2.566 180.074 177.584 -0.127 0.000 1.186 176 A CA 1.500 53.487 52.037 -0.083 0.000 0.620 176 A CB -0.826 18.156 19.000 -0.031 0.000 0.822 176 A HN 0.148 nan 8.150 nan 0.000 0.443 177 V N 0.176 120.000 119.914 -0.149 0.000 2.287 177 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 177 V C 2.735 178.714 176.094 -0.192 0.000 1.053 177 V CA 2.080 64.284 62.300 -0.160 0.000 1.027 177 V CB -0.941 30.791 31.823 -0.151 0.000 0.646 177 V HN 0.551 nan 8.190 nan 0.000 0.447 178 Q N 0.106 119.730 119.800 -0.293 0.000 2.045 178 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 178 Q C 2.487 178.387 176.000 -0.167 0.000 0.991 178 Q CA 2.247 57.891 55.803 -0.265 0.000 0.851 178 Q CB -0.802 27.714 28.738 -0.370 0.000 0.911 178 Q HN 0.663 nan 8.270 nan 0.000 0.418 179 A N 1.109 123.832 122.820 -0.162 0.000 1.902 179 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 179 A C 2.109 179.605 177.584 -0.146 0.000 1.181 179 A CA 1.715 53.669 52.037 -0.139 0.000 0.623 179 A CB -0.637 18.278 19.000 -0.142 0.000 0.818 179 A HN 0.415 nan 8.150 nan 0.000 0.443 180 M N -0.576 118.934 119.600 -0.149 0.000 2.080 180 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 180 M C 2.049 178.336 176.300 -0.023 0.000 1.068 180 M CA 2.210 57.443 55.300 -0.112 0.000 1.109 180 M CB -0.305 32.242 32.600 -0.087 0.000 1.342 180 M HN 0.383 nan 8.290 nan 0.000 0.405 181 K N 0.084 120.454 120.400 -0.050 0.000 2.032 181 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 181 K C 1.986 178.577 176.600 -0.015 0.000 1.048 181 K CA 1.615 57.883 56.287 -0.032 0.000 0.927 181 K CB -0.322 32.142 32.500 -0.060 0.000 0.712 181 K HN 0.479 nan 8.250 nan 0.000 0.441 182 A N 1.304 124.105 122.820 -0.032 0.000 1.933 182 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 182 A C 1.798 179.393 177.584 0.017 0.000 1.175 182 A CA 1.267 53.293 52.037 -0.017 0.000 0.628 182 A CB -0.238 18.741 19.000 -0.035 0.000 0.814 182 A HN 0.192 nan 8.150 nan 0.000 0.444 183 R N -1.283 119.244 120.500 0.046 0.000 2.317 183 R HA 0.179 4.518 4.340 -0.000 0.000 0.208 183 R C 1.024 177.453 176.300 0.214 0.000 0.914 183 R CA 0.523 56.708 56.100 0.141 0.000 1.060 183 R CB -0.094 30.308 30.300 0.170 0.000 1.015 183 R HN 0.661 nan 8.270 nan 0.000 0.498 184 G N 1.590 110.471 108.800 0.135 0.000 2.273 184 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 184 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 184 G C -0.200 174.752 174.900 0.086 0.000 1.047 184 G CA 0.130 45.278 45.100 0.081 0.000 0.869 184 G HN 0.373 nan 8.290 nan 0.000 0.502 185 Y N -0.111 120.163 120.300 -0.044 0.000 2.326 185 Y HA 0.217 4.767 4.550 -0.000 0.000 0.333 185 Y C 1.737 177.603 175.900 -0.056 0.000 1.240 185 Y CA -0.016 58.056 58.100 -0.046 0.000 1.365 185 Y CB 0.711 39.140 38.460 -0.051 0.000 1.289 185 Y HN 0.159 nan 8.280 nan 0.000 0.548 186 D N 1.583 121.978 120.400 -0.008 0.000 2.213 186 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 186 D C -0.334 175.929 176.300 -0.062 0.000 0.961 186 D CA 1.256 55.234 54.000 -0.036 0.000 0.853 186 D CB 0.426 41.198 40.800 -0.047 0.000 0.967 186 D HN 0.290 nan 8.370 nan 0.000 0.496 187 L N 0.440 121.643 121.223 -0.034 0.000 2.482 187 L HA 0.365 4.705 4.340 -0.000 0.000 0.263 187 L C -1.554 175.231 176.870 -0.141 0.000 0.957 187 L CA -0.828 53.900 54.840 -0.187 0.000 0.836 187 L CB 3.035 44.937 42.059 -0.260 0.000 1.324 187 L HN -0.189 nan 8.230 nan 0.000 0.406 188 L N 2.761 123.799 121.223 -0.309 0.000 2.376 188 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 188 L C -1.533 175.125 176.870 -0.354 0.000 0.987 188 L CA 0.129 54.862 54.840 -0.177 0.000 0.828 188 L CB 1.333 43.324 42.059 -0.112 0.000 1.249 188 L HN 0.237 nan 8.230 nan 0.000 0.409 189 F N 4.853 124.860 119.950 0.096 0.000 2.405 189 F HA 0.520 5.047 4.527 -0.000 0.000 0.355 189 F C 0.142 175.941 175.800 -0.002 0.000 1.121 189 F CA -0.633 57.374 58.000 0.012 0.000 1.112 189 F CB 1.680 40.691 39.000 0.018 0.000 1.126 189 F HN 0.105 nan 8.300 nan 0.000 0.481 190 V N 3.419 123.384 119.914 0.084 0.000 2.311 190 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 190 V C -0.062 176.052 176.094 0.033 0.000 1.022 190 V CA -0.766 61.562 62.300 0.047 0.000 0.830 190 V CB 0.866 32.694 31.823 0.008 0.000 1.012 190 V HN 0.587 nan 8.190 nan 0.000 0.452 191 D N 3.734 124.144 120.400 0.016 0.000 2.382 191 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 191 D C 0.331 176.645 176.300 0.023 0.000 1.146 191 D CA 0.380 54.376 54.000 -0.006 0.000 0.897 191 D CB 1.436 42.218 40.800 -0.030 0.000 1.197 191 D HN 0.720 nan 8.370 nan 0.000 0.432 192 T N -1.045 113.524 114.554 0.026 0.000 2.903 192 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 192 T C -0.307 174.430 174.700 0.061 0.000 1.093 192 T CA -0.946 61.183 62.100 0.049 0.000 1.002 192 T CB 1.335 70.239 68.868 0.059 0.000 1.127 192 T HN 0.408 nan 8.240 nan 0.000 0.488 193 A N 1.272 124.143 122.820 0.085 0.000 2.483 193 A HA 0.614 4.934 4.320 -0.000 0.000 0.238 193 A C 1.079 178.724 177.584 0.102 0.000 1.070 193 A CA -0.015 52.091 52.037 0.114 0.000 0.770 193 A CB -0.677 18.422 19.000 0.164 0.000 1.008 193 A HN 1.446 nan 8.150 nan 0.000 0.497 194 G N 1.013 109.879 108.800 0.109 0.000 2.432 194 G HA2 0.458 4.418 3.960 -0.000 0.000 0.239 194 G HA3 0.458 4.418 3.960 -0.000 0.000 0.239 194 G C 0.189 175.158 174.900 0.114 0.000 1.291 194 G CA -0.170 44.993 45.100 0.104 0.000 0.863 194 G HN 1.120 nan 8.290 nan 0.000 0.560 195 R N 1.696 122.293 120.500 0.162 0.000 2.668 195 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 195 R C -1.397 175.027 176.300 0.207 0.000 1.019 195 R CA -1.067 55.112 56.100 0.133 0.000 0.894 195 R CB 1.200 31.560 30.300 0.100 0.000 1.228 195 R HN 0.352 nan 8.270 nan 0.000 0.460 196 L N 3.961 125.231 121.223 0.078 0.000 2.326 196 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 196 L C 1.796 178.617 176.870 -0.083 0.000 1.092 196 L CA -0.819 54.037 54.840 0.027 0.000 0.810 196 L CB 1.091 43.103 42.059 -0.078 0.000 1.153 196 L HN 0.816 nan 8.230 nan 0.000 0.439 197 H N 0.617 119.664 119.070 -0.038 0.000 2.560 197 H HA -0.094 4.462 4.556 -0.000 0.000 0.283 197 H C 1.369 176.619 175.328 -0.130 0.000 1.028 197 H CA 1.269 57.170 56.048 -0.245 0.000 1.221 197 H CB -0.662 28.949 29.762 -0.251 0.000 1.363 197 H HN 0.737 nan 8.280 nan 0.000 0.594 198 T N -1.867 112.422 114.554 -0.443 0.000 3.148 198 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 198 T C 0.616 175.243 174.700 -0.121 0.000 1.134 198 T CA -0.153 61.796 62.100 -0.251 0.000 1.051 198 T CB -0.021 68.684 68.868 -0.272 0.000 0.959 198 T HN -0.009 nan 8.240 nan 0.000 0.525 199 K N 1.491 121.822 120.400 -0.114 0.000 2.357 199 K HA 0.354 4.673 4.320 -0.000 0.000 0.251 199 K C 0.505 177.073 176.600 -0.053 0.000 1.069 199 K CA -0.506 55.739 56.287 -0.070 0.000 0.994 199 K CB 0.430 32.876 32.500 -0.089 0.000 1.411 199 K HN 0.285 nan 8.250 nan 0.000 0.450 200 H N 2.526 121.544 119.070 -0.088 0.000 2.353 200 H HA -0.203 4.352 4.556 -0.000 0.000 0.298 200 H C 1.633 176.918 175.328 -0.073 0.000 1.103 200 H CA 2.593 58.594 56.048 -0.078 0.000 1.293 200 H CB 0.350 30.076 29.762 -0.061 0.000 1.372 200 H HN 0.634 nan 8.280 nan 0.000 0.501 201 N N 0.783 119.448 118.700 -0.057 0.000 2.223 201 N HA -0.163 4.576 4.740 -0.000 0.000 0.185 201 N C 1.861 177.283 175.510 -0.146 0.000 1.016 201 N CA 1.756 54.745 53.050 -0.102 0.000 0.863 201 N CB -0.647 37.817 38.487 -0.038 0.000 0.983 201 N HN 0.483 nan 8.380 nan 0.000 0.429 202 L N -0.497 120.642 121.223 -0.139 0.000 2.131 202 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 202 L C 2.447 179.236 176.870 -0.135 0.000 1.087 202 L CA 0.592 55.355 54.840 -0.129 0.000 0.767 202 L CB -0.339 41.649 42.059 -0.119 0.000 0.917 202 L HN 0.049 nan 8.230 nan 0.000 0.441 203 M N -0.475 119.006 119.600 -0.198 0.000 2.159 203 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 203 M C 2.168 178.332 176.300 -0.227 0.000 1.063 203 M CA 1.473 56.634 55.300 -0.232 0.000 1.110 203 M CB -0.956 31.470 32.600 -0.289 0.000 1.374 203 M HN 0.175 nan 8.290 nan 0.000 0.411 204 E N 0.133 120.148 120.200 -0.308 0.000 2.106 204 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 204 E C 1.903 178.426 176.600 -0.128 0.000 0.984 204 E CA 0.857 57.111 56.400 -0.244 0.000 0.806 204 E CB -0.315 29.217 29.700 -0.280 0.000 0.750 204 E HN 0.604 nan 8.360 nan 0.000 0.458 205 E N 0.448 120.582 120.200 -0.109 0.000 2.085 205 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 205 E C 2.112 178.692 176.600 -0.034 0.000 0.994 205 E CA 0.722 57.085 56.400 -0.062 0.000 0.801 205 E CB -0.006 29.658 29.700 -0.060 0.000 0.743 205 E HN 0.039 nan 8.360 nan 0.000 0.453 206 L N 1.579 122.785 121.223 -0.028 0.000 2.017 206 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 206 L C 2.087 178.959 176.870 0.004 0.000 1.073 206 L CA 1.897 56.746 54.840 0.014 0.000 0.745 206 L CB -0.489 41.603 42.059 0.054 0.000 0.894 206 L HN 0.005 nan 8.230 nan 0.000 0.432 207 K N -0.522 119.862 120.400 -0.027 0.000 2.044 207 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 207 K C 2.161 178.750 176.600 -0.019 0.000 1.049 207 K CA 2.129 58.399 56.287 -0.028 0.000 0.927 207 K CB -0.275 32.193 32.500 -0.054 0.000 0.713 207 K HN 0.295 nan 8.250 nan 0.000 0.443 208 K N 0.992 121.376 120.400 -0.026 0.000 2.097 208 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 208 K C 1.867 178.466 176.600 -0.002 0.000 1.049 208 K CA 1.097 57.373 56.287 -0.019 0.000 0.933 208 K CB 0.088 32.573 32.500 -0.026 0.000 0.717 208 K HN -0.069 nan 8.250 nan 0.000 0.442 209 V N 1.761 121.679 119.914 0.007 0.000 2.307 209 V HA -0.225 3.894 4.120 -0.000 0.000 0.245 209 V C 2.480 178.589 176.094 0.024 0.000 1.045 209 V CA 2.024 64.337 62.300 0.022 0.000 1.024 209 V CB -0.490 31.350 31.823 0.029 0.000 0.651 209 V HN 0.430 nan 8.190 nan 0.000 0.449 210 K N 0.119 120.529 120.400 0.017 0.000 2.063 210 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 210 K C 2.399 179.007 176.600 0.013 0.000 1.048 210 K CA 1.595 57.889 56.287 0.012 0.000 0.928 210 K CB -0.138 32.369 32.500 0.011 0.000 0.713 210 K HN 0.346 nan 8.250 nan 0.000 0.442 211 R N -0.037 120.469 120.500 0.010 0.000 2.081 211 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 211 R C 2.422 178.739 176.300 0.028 0.000 1.131 211 R CA 1.213 57.319 56.100 0.009 0.000 0.960 211 R CB -0.400 29.898 30.300 -0.004 0.000 0.856 211 R HN 0.269 nan 8.270 nan 0.000 0.436 212 A N 1.381 124.223 122.820 0.037 0.000 1.908 212 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 212 A C 2.151 179.831 177.584 0.161 0.000 1.181 212 A CA 1.388 53.477 52.037 0.086 0.000 0.627 212 A CB -0.539 18.514 19.000 0.087 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.445 213 I N -0.353 120.270 120.570 0.088 0.000 2.179 213 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 213 I C 2.860 179.005 176.117 0.047 0.000 1.088 213 I CA 1.233 62.563 61.300 0.051 0.000 1.357 213 I CB -0.285 37.717 38.000 0.003 0.000 1.051 213 I HN 0.349 nan 8.210 nan 0.000 0.409 214 A N 0.101 122.945 122.820 0.039 0.000 2.119 214 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 214 A C 2.327 179.943 177.584 0.052 0.000 1.153 214 A CA 1.216 53.270 52.037 0.029 0.000 0.692 214 A CB -0.439 18.570 19.000 0.014 0.000 0.799 214 A HN 0.365 nan 8.150 nan 0.000 0.458 215 K N -0.319 120.137 120.400 0.093 0.000 2.155 215 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 215 K C 1.863 178.590 176.600 0.211 0.000 1.052 215 K CA 1.008 57.368 56.287 0.122 0.000 0.948 215 K CB -0.182 32.368 32.500 0.082 0.000 0.728 215 K HN 0.365 nan 8.250 nan 0.000 0.448 216 A N 0.110 123.063 122.820 0.222 0.000 2.030 216 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 216 A C 0.162 177.748 177.584 0.003 0.000 1.164 216 A CA 0.639 52.721 52.037 0.075 0.000 0.697 216 A CB 0.322 19.202 19.000 -0.199 0.000 0.827 216 A HN 0.324 nan 8.150 nan 0.000 0.457 217 D N -1.990 118.415 120.400 0.009 0.000 2.365 217 D HA 0.314 4.954 4.640 -0.000 0.000 0.235 217 D C -2.542 173.756 176.300 -0.003 0.000 1.368 217 D CA -1.477 52.517 54.000 -0.010 0.000 1.001 217 D CB 1.592 42.370 40.800 -0.037 0.000 1.364 217 D HN -0.164 nan 8.370 nan 0.000 0.577 218 P HA -0.124 nan 4.420 nan 0.000 0.218 218 P C 0.957 178.253 177.300 -0.006 0.000 1.146 218 P CA 0.926 64.028 63.100 0.003 0.000 0.813 218 P CB 0.463 32.165 31.700 0.004 0.000 0.778 219 E N -0.610 119.582 120.200 -0.013 0.000 2.338 219 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 219 E C 0.515 177.098 176.600 -0.029 0.000 1.007 219 E CA 0.975 57.363 56.400 -0.019 0.000 0.849 219 E CB -0.103 29.582 29.700 -0.024 0.000 0.774 219 E HN 0.435 nan 8.360 nan 0.000 0.506 220 E N 0.685 120.866 120.200 -0.032 0.000 2.263 220 E HA 0.354 4.703 4.350 -0.000 0.000 0.264 220 E C -2.424 174.153 176.600 -0.037 0.000 0.923 220 E CA -2.495 53.876 56.400 -0.049 0.000 0.802 220 E CB 1.555 31.216 29.700 -0.065 0.000 1.228 220 E HN -0.097 nan 8.360 nan 0.000 0.417 221 P HA 0.228 nan 4.420 nan 0.000 0.285 221 P C 0.274 177.524 177.300 -0.083 0.000 1.259 221 P CA -0.376 62.671 63.100 -0.089 0.000 0.794 221 P CB 1.381 33.021 31.700 -0.100 0.000 0.940 222 K N 1.080 121.415 120.400 -0.108 0.000 2.031 222 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 222 K C 0.619 177.169 176.600 -0.083 0.000 1.049 222 K CA 1.244 57.484 56.287 -0.078 0.000 0.939 222 K CB 0.082 32.536 32.500 -0.076 0.000 0.717 222 K HN 0.544 nan 8.250 nan 0.000 0.438 223 E N 1.393 121.473 120.200 -0.200 0.000 2.227 223 E HA 0.219 4.569 4.350 -0.000 0.000 0.282 223 E C -0.710 175.722 176.600 -0.280 0.000 1.015 223 E CA -0.443 55.775 56.400 -0.303 0.000 0.823 223 E CB 1.980 31.171 29.700 -0.847 0.000 1.081 223 E HN -0.228 nan 8.360 nan 0.000 0.396 224 V N 4.019 123.890 119.914 -0.071 0.000 2.380 224 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 224 V C -1.011 175.239 176.094 0.260 0.000 1.015 224 V CA -0.885 61.434 62.300 0.031 0.000 0.834 224 V CB 0.838 32.715 31.823 0.090 0.000 1.009 224 V HN 0.529 nan 8.190 nan 0.000 0.428 225 W N 5.187 126.506 121.300 0.032 0.000 2.417 225 W HA 0.596 5.256 4.660 -0.000 0.000 0.315 225 W C -0.305 176.189 176.519 -0.041 0.000 1.045 225 W CA -1.708 55.645 57.345 0.014 0.000 1.221 225 W CB 1.601 31.093 29.460 0.055 0.000 1.309 225 W HN 0.421 nan 8.180 nan 0.000 0.453 226 L N 4.381 125.679 121.223 0.124 0.000 2.367 226 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 226 L C -0.467 176.357 176.870 -0.077 0.000 1.129 226 L CA -0.066 54.743 54.840 -0.053 0.000 0.839 226 L CB 0.784 42.788 42.059 -0.091 0.000 1.133 226 L HN 0.109 nan 8.230 nan 0.000 0.453 227 V N 6.683 126.517 119.914 -0.133 0.000 2.370 227 V HA 0.408 4.527 4.120 -0.000 0.000 0.279 227 V C -0.237 175.778 176.094 -0.132 0.000 1.029 227 V CA -0.479 61.753 62.300 -0.113 0.000 0.870 227 V CB 1.243 33.012 31.823 -0.090 0.000 0.984 227 V HN 0.666 nan 8.190 nan 0.000 0.451 228 L N 4.269 125.428 121.223 -0.108 0.000 2.356 228 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 228 L C -0.329 176.507 176.870 -0.057 0.000 0.996 228 L CA -0.138 54.649 54.840 -0.088 0.000 0.822 228 L CB 1.777 43.776 42.059 -0.100 0.000 1.256 228 L HN 0.625 nan 8.230 nan 0.000 0.413 229 D N 3.446 123.826 120.400 -0.033 0.000 2.348 229 D HA 0.223 4.862 4.640 -0.000 0.000 0.253 229 D C 0.875 177.176 176.300 0.003 0.000 1.161 229 D CA 0.542 54.535 54.000 -0.012 0.000 0.876 229 D CB 2.157 42.957 40.800 0.001 0.000 1.160 229 D HN 0.733 nan 8.370 nan 0.000 0.459 230 A N 3.731 126.559 122.820 0.015 0.000 1.940 230 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 230 A C 2.172 179.778 177.584 0.036 0.000 1.176 230 A CA 1.202 53.262 52.037 0.038 0.000 0.631 230 A CB -0.515 18.520 19.000 0.058 0.000 0.814 230 A HN 0.507 nan 8.150 nan 0.000 0.446 231 V N 0.754 120.684 119.914 0.028 0.000 2.913 231 V HA -0.079 4.041 4.120 -0.000 0.000 0.260 231 V C 0.952 177.061 176.094 0.026 0.000 1.098 231 V CA 1.572 63.887 62.300 0.026 0.000 1.121 231 V CB -1.089 30.748 31.823 0.023 0.000 0.714 231 V HN 0.570 nan 8.190 nan 0.000 0.487 232 T N 0.929 115.498 114.554 0.025 0.000 2.946 232 T HA 0.334 4.683 4.350 -0.000 0.000 0.312 232 T C 0.609 175.325 174.700 0.027 0.000 1.066 232 T CA 0.436 62.553 62.100 0.027 0.000 1.138 232 T CB 1.040 69.921 68.868 0.022 0.000 1.014 232 T HN 0.568 nan 8.240 nan 0.000 0.544 233 G N 1.003 109.820 108.800 0.029 0.000 3.022 233 G HA2 0.174 4.134 3.960 -0.000 0.000 0.157 233 G HA3 0.174 4.134 3.960 -0.000 0.000 0.157 233 G C 0.840 175.755 174.900 0.026 0.000 1.468 233 G CA -0.396 44.720 45.100 0.027 0.000 1.058 233 G HN 0.539 nan 8.290 nan 0.000 0.581 234 Q N 0.289 120.104 119.800 0.026 0.000 2.291 234 Q HA -0.087 4.252 4.340 -0.000 0.000 0.206 234 Q C 2.042 178.057 176.000 0.024 0.000 0.976 234 Q CA 0.592 56.409 55.803 0.023 0.000 0.875 234 Q CB -0.610 28.142 28.738 0.023 0.000 0.927 234 Q HN 0.652 nan 8.270 nan 0.000 0.450 235 N N 0.512 119.236 118.700 0.038 0.000 2.348 235 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 235 N C 1.725 177.246 175.510 0.019 0.000 1.019 235 N CA 0.978 54.059 53.050 0.052 0.000 0.880 235 N CB -0.007 38.539 38.487 0.099 0.000 0.965 235 N HN 0.317 nan 8.380 nan 0.000 0.437 236 G N 1.591 110.399 108.800 0.013 0.000 2.440 236 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 236 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 236 G C 1.503 176.386 174.900 -0.029 0.000 1.154 236 G CA 0.647 45.742 45.100 -0.007 0.000 0.767 236 G HN 0.326 nan 8.290 nan 0.000 0.552 237 L N 0.399 121.608 121.223 -0.024 0.000 2.056 237 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 237 L C 2.591 179.432 176.870 -0.047 0.000 1.078 237 L CA 2.347 57.169 54.840 -0.029 0.000 0.749 237 L CB -0.522 41.528 42.059 -0.015 0.000 0.901 237 L HN 0.190 nan 8.230 nan 0.000 0.433 238 E N -0.156 120.003 120.200 -0.067 0.000 2.058 238 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 238 E C 2.194 178.603 176.600 -0.318 0.000 0.997 238 E CA 1.749 58.066 56.400 -0.139 0.000 0.801 238 E CB -0.307 29.342 29.700 -0.084 0.000 0.746 238 E HN 0.632 nan 8.360 nan 0.000 0.450 239 Q N -0.439 119.147 119.800 -0.357 0.000 2.062 239 Q HA -0.263 4.076 4.340 -0.000 0.000 0.209 239 Q C 2.190 178.251 176.000 0.101 0.000 0.996 239 Q CA 2.066 57.768 55.803 -0.168 0.000 0.859 239 Q CB -0.401 28.344 28.738 0.011 0.000 0.920 239 Q HN 0.379 nan 8.270 nan 0.000 0.415 240 A N 1.096 123.934 122.820 0.030 0.000 1.902 240 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 240 A C 1.942 179.586 177.584 0.100 0.000 1.181 240 A CA 1.684 53.755 52.037 0.057 0.000 0.623 240 A CB -0.369 18.619 19.000 -0.020 0.000 0.818 240 A HN 0.211 nan 8.150 nan 0.000 0.443 241 K N -0.440 119.989 120.400 0.047 0.000 2.026 241 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 241 K C 2.042 178.691 176.600 0.081 0.000 1.048 241 K CA 1.440 57.769 56.287 0.071 0.000 0.929 241 K CB -0.121 32.393 32.500 0.024 0.000 0.713 241 K HN 0.221 nan 8.250 nan 0.000 0.439 242 K N 0.157 120.563 120.400 0.011 0.000 2.103 242 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 242 K C 2.077 178.632 176.600 -0.074 0.000 1.052 242 K CA 1.241 57.499 56.287 -0.047 0.000 0.945 242 K CB -0.242 32.196 32.500 -0.103 0.000 0.722 242 K HN 0.096 nan 8.250 nan 0.000 0.443 243 F N 0.289 120.261 119.950 0.036 0.000 2.206 243 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 243 F C 2.585 178.439 175.800 0.090 0.000 1.090 243 F CA 1.271 59.305 58.000 0.056 0.000 1.323 243 F CB -0.473 38.557 39.000 0.049 0.000 1.028 243 F HN 0.196 nan 8.300 nan 0.000 0.492 244 H N 0.231 119.396 119.070 0.158 0.000 2.353 244 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 244 H C 2.257 177.617 175.328 0.053 0.000 1.090 244 H CA 1.857 57.959 56.048 0.091 0.000 1.327 244 H CB -0.195 29.604 29.762 0.060 0.000 1.383 244 H HN 0.047 nan 8.280 nan 0.000 0.508 245 E N 0.223 120.407 120.200 -0.027 0.000 2.153 245 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 245 E C 2.124 178.674 176.600 -0.085 0.000 0.988 245 E CA 1.059 57.402 56.400 -0.095 0.000 0.811 245 E CB -0.232 29.449 29.700 -0.032 0.000 0.746 245 E HN 0.588 nan 8.360 nan 0.000 0.466 246 A N 0.091 122.879 122.820 -0.052 0.000 1.903 246 A HA -0.033 4.286 4.320 -0.000 0.000 0.213 246 A C 2.050 179.619 177.584 -0.025 0.000 1.185 246 A CA 1.562 53.567 52.037 -0.054 0.000 0.628 246 A CB 0.122 19.063 19.000 -0.097 0.000 0.830 246 A HN 0.209 nan 8.150 nan 0.000 0.446 247 V N -5.172 114.753 119.914 0.019 0.000 3.382 247 V HA 0.564 4.684 4.120 -0.000 0.000 0.296 247 V C 0.845 176.968 176.094 0.048 0.000 1.529 247 V CA 0.117 62.442 62.300 0.042 0.000 1.048 247 V CB -0.732 31.146 31.823 0.092 0.000 0.878 247 V HN 1.611 nan 8.190 nan 0.000 0.442 248 G N 2.210 111.023 108.800 0.023 0.000 2.684 248 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.229 248 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.229 248 G C -0.492 174.551 174.900 0.238 0.000 0.927 248 G CA 0.158 45.290 45.100 0.054 0.000 1.147 248 G HN 0.626 nan 8.290 nan 0.000 0.402 249 L N 1.425 122.929 121.223 0.468 0.000 2.426 249 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 249 L C 1.740 178.740 176.870 0.217 0.000 1.169 249 L CA 0.298 55.311 54.840 0.289 0.000 0.836 249 L CB 1.010 43.184 42.059 0.193 0.000 1.112 249 L HN 0.734 nan 8.230 nan 0.000 0.465 250 T N -2.194 112.501 114.554 0.236 0.000 3.084 250 T HA 0.471 4.821 4.350 -0.000 0.000 0.270 250 T C 0.324 175.160 174.700 0.226 0.000 1.008 250 T CA 0.040 62.276 62.100 0.227 0.000 0.900 250 T CB 0.471 69.496 68.868 0.261 0.000 1.084 250 T HN 0.822 nan 8.240 nan 0.000 0.538 251 G N 0.157 109.051 108.800 0.155 0.000 2.411 251 G HA2 0.499 4.459 3.960 -0.000 0.000 0.295 251 G HA3 0.499 4.459 3.960 -0.000 0.000 0.295 251 G C -2.140 172.656 174.900 -0.174 0.000 1.542 251 G CA -0.566 44.444 45.100 -0.150 0.000 0.814 251 G HN 0.301 nan 8.290 nan 0.000 0.557 252 V N 1.097 120.817 119.914 -0.323 0.000 2.709 252 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 252 V C -0.272 175.629 176.094 -0.321 0.000 1.062 252 V CA -0.650 61.491 62.300 -0.265 0.000 0.901 252 V CB 1.795 33.452 31.823 -0.275 0.000 1.003 252 V HN 0.691 nan 8.190 nan 0.000 0.425 253 I N 4.129 124.575 120.570 -0.207 0.000 2.378 253 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 253 I C -0.553 175.477 176.117 -0.146 0.000 0.992 253 I CA -0.877 60.324 61.300 -0.164 0.000 1.154 253 I CB 2.048 40.001 38.000 -0.079 0.000 1.315 253 I HN 0.380 nan 8.210 nan 0.000 0.448 254 V N 6.852 126.677 119.914 -0.148 0.000 2.370 254 V HA 0.519 4.639 4.120 -0.000 0.000 0.283 254 V C 0.206 176.272 176.094 -0.046 0.000 1.023 254 V CA 0.010 62.247 62.300 -0.104 0.000 0.857 254 V CB 1.753 33.498 31.823 -0.131 0.000 0.985 254 V HN 0.906 nan 8.190 nan 0.000 0.443 255 T N 2.815 117.348 114.554 -0.036 0.000 2.952 255 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 255 T C 0.156 174.856 174.700 0.001 0.000 1.024 255 T CA -0.494 61.592 62.100 -0.024 0.000 1.029 255 T CB 1.465 70.308 68.868 -0.041 0.000 1.094 255 T HN 0.811 nan 8.240 nan 0.000 0.515 256 K N -0.713 119.691 120.400 0.007 0.000 3.281 256 K HA -0.144 4.176 4.320 -0.000 0.000 0.295 256 K C 0.648 177.269 176.600 0.034 0.000 1.233 256 K CA 0.443 56.741 56.287 0.018 0.000 0.866 256 K CB -1.862 30.647 32.500 0.016 0.000 1.265 256 K HN 0.473 nan 8.250 nan 0.000 0.482 257 L N 1.751 123.003 121.223 0.049 0.000 2.633 257 L HA -0.097 4.243 4.340 -0.000 0.000 0.235 257 L C 1.768 178.672 176.870 0.057 0.000 1.163 257 L CA 1.624 56.509 54.840 0.076 0.000 0.859 257 L CB -0.064 42.069 42.059 0.124 0.000 0.973 257 L HN 0.239 nan 8.230 nan 0.000 0.451 258 D N -1.679 118.746 120.400 0.040 0.000 2.347 258 D HA -0.018 4.621 4.640 -0.000 0.000 0.215 258 D C 1.219 177.533 176.300 0.024 0.000 0.976 258 D CA 0.675 54.694 54.000 0.031 0.000 0.884 258 D CB -0.275 40.541 40.800 0.026 0.000 0.915 258 D HN 0.300 nan 8.370 nan 0.000 0.526 259 G N 0.728 109.543 108.800 0.025 0.000 2.510 259 G HA2 0.250 4.210 3.960 -0.000 0.000 0.280 259 G HA3 0.250 4.210 3.960 -0.000 0.000 0.280 259 G C 1.163 176.071 174.900 0.014 0.000 1.386 259 G CA 0.426 45.537 45.100 0.019 0.000 1.047 259 G HN 0.152 nan 8.290 nan 0.000 0.527 260 T N -2.010 112.550 114.554 0.010 0.000 3.023 260 T HA 0.316 4.666 4.350 -0.000 0.000 0.266 260 T C 1.381 176.081 174.700 0.000 0.000 1.093 260 T CA 0.764 62.865 62.100 0.002 0.000 1.129 260 T CB -0.283 68.585 68.868 0.001 0.000 0.899 260 T HN 0.868 nan 8.240 nan 0.000 0.491 261 A N 1.814 124.640 122.820 0.010 0.000 2.520 261 A HA 0.305 4.625 4.320 -0.000 0.000 0.235 261 A C 1.318 178.910 177.584 0.013 0.000 1.065 261 A CA -0.265 51.781 52.037 0.014 0.000 0.764 261 A CB 0.352 19.368 19.000 0.027 0.000 1.002 261 A HN 0.268 nan 8.150 nan 0.000 0.502 262 K N 1.221 121.623 120.400 0.003 0.000 2.354 262 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 262 K C 1.156 177.804 176.600 0.080 0.000 1.045 262 K CA 0.839 57.105 56.287 -0.036 0.000 1.026 262 K CB 0.120 32.551 32.500 -0.115 0.000 0.866 262 K HN 1.690 nan 8.250 nan 0.000 0.530 263 G N 1.540 110.421 108.800 0.135 0.000 2.221 263 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 263 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 263 G C 0.892 175.959 174.900 0.278 0.000 1.041 263 G CA 0.379 45.609 45.100 0.218 0.000 0.807 263 G HN 0.407 nan 8.290 nan 0.000 0.502 264 G N -1.022 107.873 108.800 0.159 0.000 2.509 264 G HA2 0.082 4.042 3.960 -0.000 0.000 0.218 264 G HA3 0.082 4.042 3.960 -0.000 0.000 0.218 264 G C 1.627 176.591 174.900 0.108 0.000 1.124 264 G CA 1.432 46.616 45.100 0.140 0.000 0.776 264 G HN 1.076 nan 8.290 nan 0.000 0.547 265 V N 0.507 120.466 119.914 0.075 0.000 2.913 265 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 265 V C 2.690 178.792 176.094 0.013 0.000 1.098 265 V CA 0.957 63.278 62.300 0.035 0.000 1.121 265 V CB -0.188 31.647 31.823 0.019 0.000 0.714 265 V HN 0.441 nan 8.190 nan 0.000 0.487 266 L N -0.683 120.551 121.223 0.018 0.000 2.083 266 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 266 L C 2.401 179.246 176.870 -0.043 0.000 1.083 266 L CA 1.187 55.986 54.840 -0.068 0.000 0.752 266 L CB -0.567 41.385 42.059 -0.178 0.000 0.899 266 L HN 0.270 nan 8.230 nan 0.000 0.433 267 I N 0.620 121.218 120.570 0.045 0.000 2.053 267 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 267 I C -0.051 176.071 176.117 0.007 0.000 1.038 267 I CA 2.066 63.395 61.300 0.048 0.000 1.304 267 I CB -2.879 35.170 38.000 0.081 0.000 1.023 267 I HN 0.229 nan 8.210 nan 0.000 0.395 268 P HA -0.117 nan 4.420 nan 0.000 0.220 268 P C 2.165 179.450 177.300 -0.026 0.000 1.148 268 P CA 1.501 64.597 63.100 -0.005 0.000 0.803 268 P CB -0.023 31.677 31.700 0.001 0.000 0.782 269 I N -0.460 120.084 120.570 -0.044 0.000 2.113 269 I HA -0.204 3.966 4.170 -0.000 0.000 0.238 269 I C 2.521 178.583 176.117 -0.091 0.000 1.070 269 I CA 1.349 62.606 61.300 -0.072 0.000 1.332 269 I CB -0.843 37.099 38.000 -0.095 0.000 1.044 269 I HN -0.196 nan 8.210 nan 0.000 0.402 270 V N 0.585 120.439 119.914 -0.100 0.000 2.295 270 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 270 V C 2.567 178.624 176.094 -0.061 0.000 1.049 270 V CA 1.986 64.226 62.300 -0.099 0.000 1.024 270 V CB -0.933 30.829 31.823 -0.101 0.000 0.648 270 V HN 0.392 nan 8.190 nan 0.000 0.447 271 R N -0.166 120.312 120.500 -0.038 0.000 2.119 271 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 271 R C 2.292 178.579 176.300 -0.022 0.000 1.146 271 R CA 2.370 58.458 56.100 -0.020 0.000 0.962 271 R CB -0.376 29.919 30.300 -0.007 0.000 0.863 271 R HN 0.588 nan 8.270 nan 0.000 0.442 272 T N 0.030 114.566 114.554 -0.029 0.000 2.976 272 T HA 0.100 4.449 4.350 -0.000 0.000 0.257 272 T C 1.581 176.261 174.700 -0.034 0.000 1.051 272 T CA 0.598 62.685 62.100 -0.021 0.000 1.141 272 T CB 0.203 69.061 68.868 -0.015 0.000 0.881 272 T HN 0.145 nan 8.240 nan 0.000 0.461 273 L N -0.065 121.112 121.223 -0.076 0.000 2.470 273 L HA 0.283 4.622 4.340 -0.000 0.000 0.219 273 L C 0.140 176.927 176.870 -0.137 0.000 1.071 273 L CA 0.128 54.882 54.840 -0.143 0.000 0.850 273 L CB -0.043 41.864 42.059 -0.254 0.000 1.040 273 L HN 0.168 nan 8.230 nan 0.000 0.475 274 K N 0.543 120.884 120.400 -0.099 0.000 3.393 274 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 274 K C -0.886 175.655 176.600 -0.098 0.000 1.004 274 K CA -0.008 56.233 56.287 -0.076 0.000 0.764 274 K CB -1.510 30.966 32.500 -0.040 0.000 1.373 274 K HN 0.015 nan 8.250 nan 0.000 0.458 275 V N 1.346 121.179 119.914 -0.135 0.000 2.588 275 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 275 V C -1.900 174.097 176.094 -0.161 0.000 1.042 275 V CA -1.909 60.305 62.300 -0.143 0.000 0.877 275 V CB 2.061 33.769 31.823 -0.191 0.000 0.996 275 V HN 0.156 nan 8.190 nan 0.000 0.425 276 P HA 0.245 nan 4.420 nan 0.000 0.275 276 P C -0.720 176.390 177.300 -0.316 0.000 1.227 276 P CA -0.248 62.738 63.100 -0.189 0.000 0.781 276 P CB 0.710 32.329 31.700 -0.135 0.000 0.906 277 I N 3.943 124.250 120.570 -0.438 0.000 2.421 277 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 277 I C 1.575 177.377 176.117 -0.524 0.000 1.089 277 I CA 0.096 60.985 61.300 -0.684 0.000 1.354 277 I CB 0.078 37.179 38.000 -1.498 0.000 1.413 277 I HN 0.330 nan 8.210 nan 0.000 0.513 278 K N 4.920 124.986 120.400 -0.556 0.000 2.044 278 K HA 0.184 4.503 4.320 -0.000 0.000 0.204 278 K C 0.142 176.264 176.600 -0.797 0.000 1.045 278 K CA 1.203 57.068 56.287 -0.705 0.000 0.951 278 K CB 0.179 32.074 32.500 -1.008 0.000 0.738 278 K HN 0.354 nan 8.250 nan 0.000 0.443 279 F N -0.912 118.824 119.950 -0.356 0.000 2.643 279 F HA 0.358 4.885 4.527 -0.000 0.000 0.314 279 F C -0.511 175.188 175.800 -0.169 0.000 1.096 279 F CA -1.155 56.700 58.000 -0.240 0.000 0.953 279 F CB 1.711 40.531 39.000 -0.302 0.000 1.345 279 F HN -0.446 nan 8.300 nan 0.000 0.468 280 V N 0.852 120.852 119.914 0.143 0.000 2.604 280 V HA 0.752 4.871 4.120 -0.000 0.000 0.305 280 V C -0.116 176.007 176.094 0.048 0.000 1.043 280 V CA -0.839 61.511 62.300 0.083 0.000 0.888 280 V CB 1.846 33.753 31.823 0.140 0.000 0.995 280 V HN 0.882 nan 8.190 nan 0.000 0.429 281 G N 1.828 110.633 108.800 0.008 0.000 2.332 281 G HA2 0.531 4.491 3.960 -0.000 0.000 0.310 281 G HA3 0.531 4.491 3.960 -0.000 0.000 0.310 281 G C 0.017 174.922 174.900 0.008 0.000 1.123 281 G CA -0.116 44.973 45.100 -0.019 0.000 0.873 281 G HN 1.153 nan 8.290 nan 0.000 0.460 282 V N 0.225 120.142 119.914 0.006 0.000 3.017 282 V HA 0.780 4.899 4.120 -0.000 0.000 0.354 282 V C 0.571 176.675 176.094 0.016 0.000 1.389 282 V CA 0.255 62.568 62.300 0.021 0.000 1.163 282 V CB -0.241 31.601 31.823 0.032 0.000 1.178 282 V HN 1.417 nan 8.190 nan 0.000 0.547 283 G N 0.363 109.167 108.800 0.007 0.000 2.323 283 G HA2 0.348 4.307 3.960 -0.000 0.000 0.291 283 G HA3 0.348 4.307 3.960 -0.000 0.000 0.291 283 G C -0.656 174.253 174.900 0.016 0.000 1.278 283 G CA 0.020 45.130 45.100 0.017 0.000 0.860 283 G HN 0.096 nan 8.290 nan 0.000 0.504 284 E N -0.677 119.551 120.200 0.046 0.000 2.498 284 E HA 0.297 4.646 4.350 -0.000 0.000 0.203 284 E C 1.064 177.752 176.600 0.148 0.000 1.013 284 E CA 0.181 56.632 56.400 0.086 0.000 0.927 284 E CB 1.259 31.023 29.700 0.107 0.000 1.012 284 E HN 0.593 nan 8.360 nan 0.000 0.482 285 G N 1.782 110.641 108.800 0.099 0.000 2.462 285 G HA2 0.208 4.168 3.960 -0.000 0.000 0.319 285 G HA3 0.208 4.168 3.960 -0.000 0.000 0.319 285 G C -1.823 173.082 174.900 0.009 0.000 1.171 285 G CA -1.251 43.932 45.100 0.140 0.000 0.920 285 G HN -0.191 nan 8.290 nan 0.000 0.499 286 P HA -0.046 nan 4.420 nan 0.000 0.222 286 P C 0.475 177.740 177.300 -0.058 0.000 1.147 286 P CA 0.932 63.975 63.100 -0.096 0.000 0.790 286 P CB 0.449 32.184 31.700 0.057 0.000 0.780 287 D N -0.295 120.103 120.400 -0.002 0.000 2.349 287 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 287 D C 0.282 176.582 176.300 0.000 0.000 1.016 287 D CA 0.544 54.549 54.000 0.008 0.000 0.870 287 D CB -0.301 40.515 40.800 0.027 0.000 0.917 287 D HN 0.133 nan 8.370 nan 0.000 0.524 288 D N 1.101 121.488 120.400 -0.021 0.000 2.977 288 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 288 D C -0.088 176.194 176.300 -0.031 0.000 1.206 288 D CA 0.070 54.061 54.000 -0.014 0.000 0.902 288 D CB -0.074 40.720 40.800 -0.010 0.000 1.131 288 D HN 0.109 nan 8.370 nan 0.000 0.447 289 L N 0.569 121.779 121.223 -0.021 0.000 2.408 289 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 289 L C -1.169 175.735 176.870 0.057 0.000 0.986 289 L CA -0.438 54.383 54.840 -0.032 0.000 0.820 289 L CB 2.118 44.085 42.059 -0.154 0.000 1.303 289 L HN -0.147 nan 8.230 nan 0.000 0.411 290 Q N 4.933 124.793 119.800 0.101 0.000 2.359 290 Q HA 0.544 4.884 4.340 -0.000 0.000 0.274 290 Q C -2.533 173.564 176.000 0.163 0.000 1.074 290 Q CA -1.986 53.897 55.803 0.132 0.000 0.810 290 Q CB 2.155 30.942 28.738 0.083 0.000 1.342 290 Q HN 0.396 nan 8.270 nan 0.000 0.427 291 P HA -0.078 nan 4.420 nan 0.000 0.268 291 P C -1.022 176.245 177.300 -0.054 0.000 1.208 291 P CA -0.050 62.979 63.100 -0.119 0.000 0.777 291 P CB 0.344 31.987 31.700 -0.096 0.000 0.875 292 F N 2.784 122.569 119.950 -0.274 0.000 2.472 292 F HA 0.168 4.695 4.527 -0.000 0.000 0.364 292 F C 0.318 176.027 175.800 -0.152 0.000 1.090 292 F CA -0.201 57.671 58.000 -0.214 0.000 1.188 292 F CB -0.038 38.785 39.000 -0.295 0.000 1.105 292 F HN 0.127 nan 8.300 nan 0.000 0.536 293 D N 9.050 129.021 120.400 -0.716 0.000 2.454 293 D HA 0.312 4.952 4.640 -0.000 0.000 0.225 293 D C -1.974 173.816 176.300 -0.852 0.000 1.081 293 D CA -2.468 51.174 54.000 -0.596 0.000 0.864 293 D CB 1.779 42.415 40.800 -0.273 0.000 1.040 293 D HN 0.242 nan 8.370 nan 0.000 0.517 294 P HA -0.128 nan 4.420 nan 0.000 0.218 294 P C 1.076 178.279 177.300 -0.163 0.000 1.148 294 P CA 0.879 63.680 63.100 -0.499 0.000 0.822 294 P CB 0.545 32.132 31.700 -0.190 0.000 0.784 295 E N -0.320 119.789 120.200 -0.151 0.000 2.016 295 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 295 E C 2.021 178.589 176.600 -0.054 0.000 0.985 295 E CA 0.964 57.322 56.400 -0.071 0.000 0.802 295 E CB -0.545 29.113 29.700 -0.069 0.000 0.762 295 E HN 0.027 nan 8.360 nan 0.000 0.448 296 A N 0.451 123.225 122.820 -0.077 0.000 1.978 296 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 296 A C 1.961 179.542 177.584 -0.006 0.000 1.170 296 A CA 1.253 53.262 52.037 -0.047 0.000 0.636 296 A CB -0.792 18.176 19.000 -0.053 0.000 0.810 296 A HN 0.520 nan 8.150 nan 0.000 0.448 297 F N 0.137 119.989 119.950 -0.162 0.000 2.163 297 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 297 F C 2.147 177.934 175.800 -0.021 0.000 1.094 297 F CA 1.689 59.646 58.000 -0.073 0.000 1.290 297 F CB -0.093 38.867 39.000 -0.066 0.000 1.017 297 F HN 0.009 nan 8.300 nan 0.000 0.483 298 V N 0.719 120.666 119.914 0.055 0.000 2.515 298 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 298 V C 2.300 178.338 176.094 -0.093 0.000 1.058 298 V CA 1.743 64.029 62.300 -0.023 0.000 1.064 298 V CB -0.564 31.295 31.823 0.060 0.000 0.675 298 V HN 0.300 nan 8.190 nan 0.000 0.461 299 E N 0.850 121.004 120.200 -0.076 0.000 2.007 299 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 299 E C 2.438 178.970 176.600 -0.113 0.000 0.999 299 E CA 1.581 57.936 56.400 -0.076 0.000 0.811 299 E CB -0.709 28.959 29.700 -0.055 0.000 0.762 299 E HN 0.524 nan 8.360 nan 0.000 0.450 300 A N 1.460 124.197 122.820 -0.139 0.000 1.986 300 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 300 A C 2.271 179.731 177.584 -0.207 0.000 1.171 300 A CA 1.372 53.316 52.037 -0.154 0.000 0.640 300 A CB -0.701 18.211 19.000 -0.146 0.000 0.811 300 A HN 0.204 nan 8.150 nan 0.000 0.451 301 L N -0.726 120.312 121.223 -0.309 0.000 2.079 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 301 L C 1.339 178.117 176.870 -0.153 0.000 1.081 301 L CA 1.645 56.311 54.840 -0.290 0.000 0.752 301 L CB -0.226 41.634 42.059 -0.332 0.000 0.896 301 L HN 0.420 nan 8.230 nan 0.000 0.433 302 L N -0.264 120.889 121.223 -0.117 0.000 3.036 302 L HA 0.216 4.556 4.340 -0.000 0.000 0.237 302 L C 0.582 177.416 176.870 -0.060 0.000 1.319 302 L CA -0.584 54.211 54.840 -0.074 0.000 1.112 302 L CB -0.426 41.599 42.059 -0.057 0.000 1.480 302 L HN 0.051 nan 8.230 nan 0.000 0.506 303 E N 0.000 120.161 120.200 -0.065 0.000 2.725 303 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 303 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 303 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440